Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:23:33 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: ./FeSe.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 16 5 789 528 85 Max 22 17 6 794 549 93 Sum 769 595 187 28459 19411 3213 bravais-lattice index = 14 lattice parameter (alat) = 6.8710 a.u. unit-cell volume = 459.4093 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.871044 celldm(2)= 1.000000 celldm(3)= 1.635314 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 1.635314 ) 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 0.611504 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8176568 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8176568 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8176568 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8176568 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8176568 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8176568 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8176568 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8176568 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8176568 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8176568 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8176568 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8176568 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 364 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0100000 0.0057735 -0.0000000), wk = 0.0027473 k( 3) = ( 0.0200000 0.0115470 -0.0000000), wk = 0.0027473 k( 4) = ( 0.0300000 0.0173205 -0.0000000), wk = 0.0027473 k( 5) = ( 0.0400000 0.0230940 -0.0000000), wk = 0.0027473 k( 6) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0027473 k( 7) = ( 0.0600000 0.0346410 -0.0000000), wk = 0.0027473 k( 8) = ( 0.0700000 0.0404145 -0.0000000), wk = 0.0027473 k( 9) = ( 0.0800000 0.0461880 -0.0000000), wk = 0.0027473 k( 10) = ( 0.0900000 0.0519615 -0.0000000), wk = 0.0027473 k( 11) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0027473 k( 12) = ( 0.1100000 0.0635085 -0.0000000), wk = 0.0027473 k( 13) = ( 0.1200000 0.0692820 -0.0000000), wk = 0.0027473 k( 14) = ( 0.1300000 0.0750555 -0.0000000), wk = 0.0027473 k( 15) = ( 0.1400000 0.0808290 -0.0000000), wk = 0.0027473 k( 16) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0027473 k( 17) = ( 0.1600000 0.0923760 -0.0000000), wk = 0.0027473 k( 18) = ( 0.1700000 0.0981495 -0.0000000), wk = 0.0027473 k( 19) = ( 0.1800000 0.1039230 -0.0000000), wk = 0.0027473 k( 20) = ( 0.1900000 0.1096966 -0.0000000), wk = 0.0027473 k( 21) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0027473 k( 22) = ( 0.2100000 0.1212436 -0.0000000), wk = 0.0027473 k( 23) = ( 0.2200000 0.1270171 -0.0000000), wk = 0.0027473 k( 24) = ( 0.2300000 0.1327906 -0.0000000), wk = 0.0027473 k( 25) = ( 0.2400000 0.1385641 -0.0000000), wk = 0.0027473 k( 26) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0027473 k( 27) = ( 0.2600000 0.1501111 -0.0000000), wk = 0.0027473 k( 28) = ( 0.2700000 0.1558846 -0.0000000), wk = 0.0027473 k( 29) = ( 0.2800000 0.1616581 -0.0000000), wk = 0.0027473 k( 30) = ( 0.2900000 0.1674316 -0.0000000), wk = 0.0027473 k( 31) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0027473 k( 32) = ( 0.3100000 0.1789786 -0.0000000), wk = 0.0027473 k( 33) = ( 0.3200000 0.1847521 -0.0000000), wk = 0.0027473 k( 34) = ( 0.3300000 0.1905256 -0.0000000), wk = 0.0027473 k( 35) = ( 0.3400000 0.1962991 -0.0000000), wk = 0.0027473 k( 36) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0027473 k( 37) = ( 0.3600000 0.2078461 -0.0000000), wk = 0.0027473 k( 38) = ( 0.3700000 0.2136196 -0.0000000), wk = 0.0027473 k( 39) = ( 0.3800000 0.2193931 -0.0000000), wk = 0.0027473 k( 40) = ( 0.3900000 0.2251666 -0.0000000), wk = 0.0027473 k( 41) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0027473 k( 42) = ( 0.4100000 0.2367136 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4200000 0.2424871 -0.0000000), wk = 0.0027473 k( 44) = ( 0.4300000 0.2482606 -0.0000000), wk = 0.0027473 k( 45) = ( 0.4400000 0.2540341 -0.0000000), wk = 0.0027473 k( 46) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0027473 k( 47) = ( 0.4600000 0.2655811 -0.0000000), wk = 0.0027473 k( 48) = ( 0.4700000 0.2713546 -0.0000000), wk = 0.0027473 k( 49) = ( 0.4800000 0.2771281 -0.0000000), wk = 0.0027473 k( 50) = ( 0.4900000 0.2829016 -0.0000000), wk = 0.0027473 k( 51) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 53) = ( 0.4942529 0.2986294 -0.0000000), wk = 0.0027473 k( 54) = ( 0.4885058 0.3085838 -0.0000000), wk = 0.0027473 k( 55) = ( 0.4827586 0.3185381 -0.0000000), wk = 0.0027473 k( 56) = ( 0.4770115 0.3284924 -0.0000000), wk = 0.0027473 k( 57) = ( 0.4712644 0.3384467 -0.0000000), wk = 0.0027473 k( 58) = ( 0.4655172 0.3484010 -0.0000000), wk = 0.0027473 k( 59) = ( 0.4597701 0.3583553 -0.0000000), wk = 0.0027473 k( 60) = ( 0.4540230 0.3683097 -0.0000000), wk = 0.0027473 k( 61) = ( 0.4482759 0.3782640 -0.0000000), wk = 0.0027473 k( 62) = ( 0.4425287 0.3882183 -0.0000000), wk = 0.0027473 k( 63) = ( 0.4367816 0.3981726 -0.0000000), wk = 0.0027473 k( 64) = ( 0.4310345 0.4081269 -0.0000000), wk = 0.0027473 k( 65) = ( 0.4252874 0.4180812 -0.0000000), wk = 0.0027473 k( 66) = ( 0.4195402 0.4280355 -0.0000000), wk = 0.0027473 k( 67) = ( 0.4137931 0.4379899 -0.0000000), wk = 0.0027473 k( 68) = ( 0.4080460 0.4479442 -0.0000000), wk = 0.0027473 k( 69) = ( 0.4022988 0.4578985 -0.0000000), wk = 0.0027473 k( 70) = ( 0.3965517 0.4678528 -0.0000000), wk = 0.0027473 k( 71) = ( 0.3908046 0.4778071 -0.0000000), wk = 0.0027473 k( 72) = ( 0.3850575 0.4877614 -0.0000000), wk = 0.0027473 k( 73) = ( 0.3793103 0.4977157 -0.0000000), wk = 0.0027473 k( 74) = ( 0.3735632 0.5076701 -0.0000000), wk = 0.0027473 k( 75) = ( 0.3678161 0.5176244 -0.0000000), wk = 0.0027473 k( 76) = ( 0.3620690 0.5275787 -0.0000000), wk = 0.0027473 k( 77) = ( 0.3563218 0.5375330 -0.0000000), wk = 0.0027473 k( 78) = ( 0.3505747 0.5474873 -0.0000000), wk = 0.0027473 k( 79) = ( 0.3448276 0.5574416 -0.0000000), wk = 0.0027473 k( 80) = ( 0.3390805 0.5673960 -0.0000000), wk = 0.0027473 k( 81) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 82) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 83) = ( 0.3275862 0.5673960 -0.0000000), wk = 0.0027473 k( 84) = ( 0.3218391 0.5574416 -0.0000000), wk = 0.0027473 k( 85) = ( 0.3160920 0.5474873 -0.0000000), wk = 0.0027473 k( 86) = ( 0.3103448 0.5375330 -0.0000000), wk = 0.0027473 k( 87) = ( 0.3045977 0.5275787 -0.0000000), wk = 0.0027473 k( 88) = ( 0.2988506 0.5176244 -0.0000000), wk = 0.0027473 k( 89) = ( 0.2931034 0.5076701 -0.0000000), wk = 0.0027473 k( 90) = ( 0.2873563 0.4977157 -0.0000000), wk = 0.0027473 k( 91) = ( 0.2816092 0.4877614 -0.0000000), wk = 0.0027473 k( 92) = ( 0.2758621 0.4778071 -0.0000000), wk = 0.0027473 k( 93) = ( 0.2701149 0.4678528 -0.0000000), wk = 0.0027473 k( 94) = ( 0.2643678 0.4578985 -0.0000000), wk = 0.0027473 k( 95) = ( 0.2586207 0.4479442 -0.0000000), wk = 0.0027473 k( 96) = ( 0.2528736 0.4379899 -0.0000000), wk = 0.0027473 k( 97) = ( 0.2471264 0.4280355 -0.0000000), wk = 0.0027473 k( 98) = ( 0.2413793 0.4180812 -0.0000000), wk = 0.0027473 k( 99) = ( 0.2356322 0.4081269 -0.0000000), wk = 0.0027473 k( 100) = ( 0.2298851 0.3981726 -0.0000000), wk = 0.0027473 k( 101) = ( 0.2241379 0.3882183 -0.0000000), wk = 0.0027473 k( 102) = ( 0.2183908 0.3782640 -0.0000000), wk = 0.0027473 k( 103) = ( 0.2126437 0.3683097 -0.0000000), wk = 0.0027473 k( 104) = ( 0.2068966 0.3583553 -0.0000000), wk = 0.0027473 k( 105) = ( 0.2011494 0.3484010 -0.0000000), wk = 0.0027473 k( 106) = ( 0.1954023 0.3384467 -0.0000000), wk = 0.0027473 k( 107) = ( 0.1896552 0.3284924 -0.0000000), wk = 0.0027473 k( 108) = ( 0.1839080 0.3185381 -0.0000000), wk = 0.0027473 k( 109) = ( 0.1781609 0.3085838 -0.0000000), wk = 0.0027473 k( 110) = ( 0.1724138 0.2986294 -0.0000000), wk = 0.0027473 k( 111) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0027473 k( 112) = ( 0.1609195 0.2787208 -0.0000000), wk = 0.0027473 k( 113) = ( 0.1551724 0.2687665 -0.0000000), wk = 0.0027473 k( 114) = ( 0.1494253 0.2588122 -0.0000000), wk = 0.0027473 k( 115) = ( 0.1436782 0.2488579 -0.0000000), wk = 0.0027473 k( 116) = ( 0.1379310 0.2389036 -0.0000000), wk = 0.0027473 k( 117) = ( 0.1321839 0.2289492 -0.0000000), wk = 0.0027473 k( 118) = ( 0.1264368 0.2189949 -0.0000000), wk = 0.0027473 k( 119) = ( 0.1206897 0.2090406 -0.0000000), wk = 0.0027473 k( 120) = ( 0.1149425 0.1990863 -0.0000000), wk = 0.0027473 k( 121) = ( 0.1091954 0.1891320 -0.0000000), wk = 0.0027473 k( 122) = ( 0.1034483 0.1791777 -0.0000000), wk = 0.0027473 k( 123) = ( 0.0977012 0.1692234 -0.0000000), wk = 0.0027473 k( 124) = ( 0.0919540 0.1592690 -0.0000000), wk = 0.0027473 k( 125) = ( 0.0862069 0.1493147 -0.0000000), wk = 0.0027473 k( 126) = ( 0.0804598 0.1393604 -0.0000000), wk = 0.0027473 k( 127) = ( 0.0747126 0.1294061 -0.0000000), wk = 0.0027473 k( 128) = ( 0.0689655 0.1194518 -0.0000000), wk = 0.0027473 k( 129) = ( 0.0632184 0.1094975 -0.0000000), wk = 0.0027473 k( 130) = ( 0.0574713 0.0995431 -0.0000000), wk = 0.0027473 k( 131) = ( 0.0517241 0.0895888 -0.0000000), wk = 0.0027473 k( 132) = ( 0.0459770 0.0796345 -0.0000000), wk = 0.0027473 k( 133) = ( 0.0402299 0.0696802 -0.0000000), wk = 0.0027473 k( 134) = ( 0.0344828 0.0597259 -0.0000000), wk = 0.0027473 k( 135) = ( 0.0287356 0.0497716 -0.0000000), wk = 0.0027473 k( 136) = ( 0.0229885 0.0398173 -0.0000000), wk = 0.0027473 k( 137) = ( 0.0172414 0.0298629 -0.0000000), wk = 0.0027473 k( 138) = ( 0.0114942 0.0199086 -0.0000000), wk = 0.0027473 k( 139) = ( 0.0057471 0.0099543 -0.0000000), wk = 0.0027473 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 142) = ( 0.0000000 0.0000000 0.0113241), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.0226483), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.0339724), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.0452966), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.0566207), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.0679448), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.0792690), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.0905931), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.1019173), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.1132414), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.1245655), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.1358897), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.1472138), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.1585380), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.1698621), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.1811862), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.1925104), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.2038345), wk = 0.0027473 k( 160) = ( 0.0000000 0.0000000 0.2151586), wk = 0.0027473 k( 161) = ( 0.0000000 0.0000000 0.2264828), wk = 0.0027473 k( 162) = ( 0.0000000 0.0000000 0.2378069), wk = 0.0027473 k( 163) = ( 0.0000000 0.0000000 0.2491311), wk = 0.0027473 k( 164) = ( 0.0000000 0.0000000 0.2604552), wk = 0.0027473 k( 165) = ( 0.0000000 0.0000000 0.2717793), wk = 0.0027473 k( 166) = ( 0.0000000 0.0000000 0.2831035), wk = 0.0027473 k( 167) = ( 0.0000000 0.0000000 0.2944276), wk = 0.0027473 k( 168) = ( 0.0000000 0.0000000 0.3057518), wk = 0.0027473 k( 169) = ( 0.0000000 0.0000000 0.3057518), wk = 0.0027473 k( 170) = ( 0.0100000 0.0057735 0.3057518), wk = 0.0027473 k( 171) = ( 0.0200000 0.0115470 0.3057518), wk = 0.0027473 k( 172) = ( 0.0300000 0.0173205 0.3057518), wk = 0.0027473 k( 173) = ( 0.0400000 0.0230940 0.3057518), wk = 0.0027473 k( 174) = ( 0.0500000 0.0288675 0.3057518), wk = 0.0027473 k( 175) = ( 0.0600000 0.0346410 0.3057518), wk = 0.0027473 k( 176) = ( 0.0700000 0.0404145 0.3057518), wk = 0.0027473 k( 177) = ( 0.0800000 0.0461880 0.3057518), wk = 0.0027473 k( 178) = ( 0.0900000 0.0519615 0.3057518), wk = 0.0027473 k( 179) = ( 0.1000000 0.0577350 0.3057518), wk = 0.0027473 k( 180) = ( 0.1100000 0.0635085 0.3057518), wk = 0.0027473 k( 181) = ( 0.1200000 0.0692820 0.3057518), wk = 0.0027473 k( 182) = ( 0.1300000 0.0750555 0.3057518), wk = 0.0027473 k( 183) = ( 0.1400000 0.0808290 0.3057518), wk = 0.0027473 k( 184) = ( 0.1500000 0.0866025 0.3057518), wk = 0.0027473 k( 185) = ( 0.1600000 0.0923760 0.3057518), wk = 0.0027473 k( 186) = ( 0.1700000 0.0981495 0.3057518), wk = 0.0027473 k( 187) = ( 0.1800000 0.1039230 0.3057518), wk = 0.0027473 k( 188) = ( 0.1900000 0.1096966 0.3057518), wk = 0.0027473 k( 189) = ( 0.2000000 0.1154701 0.3057518), wk = 0.0027473 k( 190) = ( 0.2100000 0.1212436 0.3057518), wk = 0.0027473 k( 191) = ( 0.2200000 0.1270171 0.3057518), wk = 0.0027473 k( 192) = ( 0.2300000 0.1327906 0.3057518), wk = 0.0027473 k( 193) = ( 0.2400000 0.1385641 0.3057518), wk = 0.0027473 k( 194) = ( 0.2500000 0.1443376 0.3057518), wk = 0.0027473 k( 195) = ( 0.2600000 0.1501111 0.3057518), wk = 0.0027473 k( 196) = ( 0.2700000 0.1558846 0.3057518), wk = 0.0027473 k( 197) = ( 0.2800000 0.1616581 0.3057518), wk = 0.0027473 k( 198) = ( 0.2900000 0.1674316 0.3057518), wk = 0.0027473 k( 199) = ( 0.3000000 0.1732051 0.3057518), wk = 0.0027473 k( 200) = ( 0.3100000 0.1789786 0.3057518), wk = 0.0027473 k( 201) = ( 0.3200000 0.1847521 0.3057518), wk = 0.0027473 k( 202) = ( 0.3300000 0.1905256 0.3057518), wk = 0.0027473 k( 203) = ( 0.3400000 0.1962991 0.3057518), wk = 0.0027473 k( 204) = ( 0.3500000 0.2020726 0.3057518), wk = 0.0027473 k( 205) = ( 0.3600000 0.2078461 0.3057518), wk = 0.0027473 k( 206) = ( 0.3700000 0.2136196 0.3057518), wk = 0.0027473 k( 207) = ( 0.3800000 0.2193931 0.3057518), wk = 0.0027473 k( 208) = ( 0.3900000 0.2251666 0.3057518), wk = 0.0027473 k( 209) = ( 0.4000000 0.2309401 0.3057518), wk = 0.0027473 k( 210) = ( 0.4100000 0.2367136 0.3057518), wk = 0.0027473 k( 211) = ( 0.4200000 0.2424871 0.3057518), wk = 0.0027473 k( 212) = ( 0.4300000 0.2482606 0.3057518), wk = 0.0027473 k( 213) = ( 0.4400000 0.2540341 0.3057518), wk = 0.0027473 k( 214) = ( 0.4500000 0.2598076 0.3057518), wk = 0.0027473 k( 215) = ( 0.4600000 0.2655811 0.3057518), wk = 0.0027473 k( 216) = ( 0.4700000 0.2713546 0.3057518), wk = 0.0027473 k( 217) = ( 0.4800000 0.2771281 0.3057518), wk = 0.0027473 k( 218) = ( 0.4900000 0.2829016 0.3057518), wk = 0.0027473 k( 219) = ( 0.5000000 0.2886751 0.3057518), wk = 0.0027473 k( 220) = ( 0.5000000 0.2886751 0.3057518), wk = 0.0027473 k( 221) = ( 0.4942529 0.2986294 0.3057518), wk = 0.0027473 k( 222) = ( 0.4885058 0.3085838 0.3057518), wk = 0.0027473 k( 223) = ( 0.4827586 0.3185381 0.3057518), wk = 0.0027473 k( 224) = ( 0.4770115 0.3284924 0.3057518), wk = 0.0027473 k( 225) = ( 0.4712644 0.3384467 0.3057518), wk = 0.0027473 k( 226) = ( 0.4655172 0.3484010 0.3057518), wk = 0.0027473 k( 227) = ( 0.4597701 0.3583553 0.3057518), wk = 0.0027473 k( 228) = ( 0.4540230 0.3683097 0.3057518), wk = 0.0027473 k( 229) = ( 0.4482759 0.3782640 0.3057518), wk = 0.0027473 k( 230) = ( 0.4425287 0.3882183 0.3057518), wk = 0.0027473 k( 231) = ( 0.4367816 0.3981726 0.3057518), wk = 0.0027473 k( 232) = ( 0.4310345 0.4081269 0.3057518), wk = 0.0027473 k( 233) = ( 0.4252874 0.4180812 0.3057518), wk = 0.0027473 k( 234) = ( 0.4195402 0.4280355 0.3057518), wk = 0.0027473 k( 235) = ( 0.4137931 0.4379899 0.3057518), wk = 0.0027473 k( 236) = ( 0.4080460 0.4479442 0.3057518), wk = 0.0027473 k( 237) = ( 0.4022988 0.4578985 0.3057518), wk = 0.0027473 k( 238) = ( 0.3965517 0.4678528 0.3057518), wk = 0.0027473 k( 239) = ( 0.3908046 0.4778071 0.3057518), wk = 0.0027473 k( 240) = ( 0.3850575 0.4877614 0.3057518), wk = 0.0027473 k( 241) = ( 0.3793103 0.4977157 0.3057518), wk = 0.0027473 k( 242) = ( 0.3735632 0.5076701 0.3057518), wk = 0.0027473 k( 243) = ( 0.3678161 0.5176244 0.3057518), wk = 0.0027473 k( 244) = ( 0.3620690 0.5275787 0.3057518), wk = 0.0027473 k( 245) = ( 0.3563218 0.5375330 0.3057518), wk = 0.0027473 k( 246) = ( 0.3505747 0.5474873 0.3057518), wk = 0.0027473 k( 247) = ( 0.3448276 0.5574416 0.3057518), wk = 0.0027473 k( 248) = ( 0.3390805 0.5673960 0.3057518), wk = 0.0027473 k( 249) = ( 0.3333333 0.5773503 0.3057518), wk = 0.0027473 k( 250) = ( 0.3333333 0.5773503 0.3057518), wk = 0.0027473 k( 251) = ( 0.3275862 0.5673960 0.3057518), wk = 0.0027473 k( 252) = ( 0.3218391 0.5574416 0.3057518), wk = 0.0027473 k( 253) = ( 0.3160920 0.5474873 0.3057518), wk = 0.0027473 k( 254) = ( 0.3103448 0.5375330 0.3057518), wk = 0.0027473 k( 255) = ( 0.3045977 0.5275787 0.3057518), wk = 0.0027473 k( 256) = ( 0.2988506 0.5176244 0.3057518), wk = 0.0027473 k( 257) = ( 0.2931034 0.5076701 0.3057518), wk = 0.0027473 k( 258) = ( 0.2873563 0.4977157 0.3057518), wk = 0.0027473 k( 259) = ( 0.2816092 0.4877614 0.3057518), wk = 0.0027473 k( 260) = ( 0.2758621 0.4778071 0.3057518), wk = 0.0027473 k( 261) = ( 0.2701149 0.4678528 0.3057518), wk = 0.0027473 k( 262) = ( 0.2643678 0.4578985 0.3057518), wk = 0.0027473 k( 263) = ( 0.2586207 0.4479442 0.3057518), wk = 0.0027473 k( 264) = ( 0.2528736 0.4379899 0.3057518), wk = 0.0027473 k( 265) = ( 0.2471264 0.4280355 0.3057518), wk = 0.0027473 k( 266) = ( 0.2413793 0.4180812 0.3057518), wk = 0.0027473 k( 267) = ( 0.2356322 0.4081269 0.3057518), wk = 0.0027473 k( 268) = ( 0.2298851 0.3981726 0.3057518), wk = 0.0027473 k( 269) = ( 0.2241379 0.3882183 0.3057518), wk = 0.0027473 k( 270) = ( 0.2183908 0.3782640 0.3057518), wk = 0.0027473 k( 271) = ( 0.2126437 0.3683097 0.3057518), wk = 0.0027473 k( 272) = ( 0.2068966 0.3583553 0.3057518), wk = 0.0027473 k( 273) = ( 0.2011494 0.3484010 0.3057518), wk = 0.0027473 k( 274) = ( 0.1954023 0.3384467 0.3057518), wk = 0.0027473 k( 275) = ( 0.1896552 0.3284924 0.3057518), wk = 0.0027473 k( 276) = ( 0.1839080 0.3185381 0.3057518), wk = 0.0027473 k( 277) = ( 0.1781609 0.3085838 0.3057518), wk = 0.0027473 k( 278) = ( 0.1724138 0.2986294 0.3057518), wk = 0.0027473 k( 279) = ( 0.1666667 0.2886751 0.3057518), wk = 0.0027473 k( 280) = ( 0.1609195 0.2787208 0.3057518), wk = 0.0027473 k( 281) = ( 0.1551724 0.2687665 0.3057518), wk = 0.0027473 k( 282) = ( 0.1494253 0.2588122 0.3057518), wk = 0.0027473 k( 283) = ( 0.1436782 0.2488579 0.3057518), wk = 0.0027473 k( 284) = ( 0.1379310 0.2389036 0.3057518), wk = 0.0027473 k( 285) = ( 0.1321839 0.2289492 0.3057518), wk = 0.0027473 k( 286) = ( 0.1264368 0.2189949 0.3057518), wk = 0.0027473 k( 287) = ( 0.1206897 0.2090406 0.3057518), wk = 0.0027473 k( 288) = ( 0.1149425 0.1990863 0.3057518), wk = 0.0027473 k( 289) = ( 0.1091954 0.1891320 0.3057518), wk = 0.0027473 k( 290) = ( 0.1034483 0.1791777 0.3057518), wk = 0.0027473 k( 291) = ( 0.0977012 0.1692234 0.3057518), wk = 0.0027473 k( 292) = ( 0.0919540 0.1592690 0.3057518), wk = 0.0027473 k( 293) = ( 0.0862069 0.1493147 0.3057518), wk = 0.0027473 k( 294) = ( 0.0804598 0.1393604 0.3057518), wk = 0.0027473 k( 295) = ( 0.0747126 0.1294061 0.3057518), wk = 0.0027473 k( 296) = ( 0.0689655 0.1194518 0.3057518), wk = 0.0027473 k( 297) = ( 0.0632184 0.1094975 0.3057518), wk = 0.0027473 k( 298) = ( 0.0574713 0.0995431 0.3057518), wk = 0.0027473 k( 299) = ( 0.0517241 0.0895888 0.3057518), wk = 0.0027473 k( 300) = ( 0.0459770 0.0796345 0.3057518), wk = 0.0027473 k( 301) = ( 0.0402299 0.0696802 0.3057518), wk = 0.0027473 k( 302) = ( 0.0344828 0.0597259 0.3057518), wk = 0.0027473 k( 303) = ( 0.0287356 0.0497716 0.3057518), wk = 0.0027473 k( 304) = ( 0.0229885 0.0398173 0.3057518), wk = 0.0027473 k( 305) = ( 0.0172414 0.0298629 0.3057518), wk = 0.0027473 k( 306) = ( 0.0114942 0.0199086 0.3057518), wk = 0.0027473 k( 307) = ( 0.0057471 0.0099543 0.3057518), wk = 0.0027473 k( 308) = ( 0.0000000 0.0000000 0.3057518), wk = 0.0027473 k( 309) = ( 0.5000000 0.2886751 0.3057518), wk = 0.0027473 k( 310) = ( 0.5000000 0.2886751 0.2944276), wk = 0.0027473 k( 311) = ( 0.5000000 0.2886751 0.2831035), wk = 0.0027473 k( 312) = ( 0.5000000 0.2886751 0.2717793), wk = 0.0027473 k( 313) = ( 0.5000000 0.2886751 0.2604552), wk = 0.0027473 k( 314) = ( 0.5000000 0.2886751 0.2491311), wk = 0.0027473 k( 315) = ( 0.5000000 0.2886751 0.2378069), wk = 0.0027473 k( 316) = ( 0.5000000 0.2886751 0.2264828), wk = 0.0027473 k( 317) = ( 0.5000000 0.2886751 0.2151586), wk = 0.0027473 k( 318) = ( 0.5000000 0.2886751 0.2038345), wk = 0.0027473 k( 319) = ( 0.5000000 0.2886751 0.1925104), wk = 0.0027473 k( 320) = ( 0.5000000 0.2886751 0.1811862), wk = 0.0027473 k( 321) = ( 0.5000000 0.2886751 0.1698621), wk = 0.0027473 k( 322) = ( 0.5000000 0.2886751 0.1585380), wk = 0.0027473 k( 323) = ( 0.5000000 0.2886751 0.1472138), wk = 0.0027473 k( 324) = ( 0.5000000 0.2886751 0.1358897), wk = 0.0027473 k( 325) = ( 0.5000000 0.2886751 0.1245655), wk = 0.0027473 k( 326) = ( 0.5000000 0.2886751 0.1132414), wk = 0.0027473 k( 327) = ( 0.5000000 0.2886751 0.1019173), wk = 0.0027473 k( 328) = ( 0.5000000 0.2886751 0.0905931), wk = 0.0027473 k( 329) = ( 0.5000000 0.2886751 0.0792690), wk = 0.0027473 k( 330) = ( 0.5000000 0.2886751 0.0679448), wk = 0.0027473 k( 331) = ( 0.5000000 0.2886751 0.0566207), wk = 0.0027473 k( 332) = ( 0.5000000 0.2886751 0.0452966), wk = 0.0027473 k( 333) = ( 0.5000000 0.2886751 0.0339724), wk = 0.0027473 k( 334) = ( 0.5000000 0.2886751 0.0226483), wk = 0.0027473 k( 335) = ( 0.5000000 0.2886751 0.0113241), wk = 0.0027473 k( 336) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 337) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 338) = ( 0.3333333 0.5773503 0.0113241), wk = 0.0027473 k( 339) = ( 0.3333333 0.5773503 0.0226483), wk = 0.0027473 k( 340) = ( 0.3333333 0.5773503 0.0339724), wk = 0.0027473 k( 341) = ( 0.3333333 0.5773503 0.0452966), wk = 0.0027473 k( 342) = ( 0.3333333 0.5773503 0.0566207), wk = 0.0027473 k( 343) = ( 0.3333333 0.5773503 0.0679448), wk = 0.0027473 k( 344) = ( 0.3333333 0.5773503 0.0792690), wk = 0.0027473 k( 345) = ( 0.3333333 0.5773503 0.0905931), wk = 0.0027473 k( 346) = ( 0.3333333 0.5773503 0.1019173), wk = 0.0027473 k( 347) = ( 0.3333333 0.5773503 0.1132414), wk = 0.0027473 k( 348) = ( 0.3333333 0.5773503 0.1245655), wk = 0.0027473 k( 349) = ( 0.3333333 0.5773503 0.1358897), wk = 0.0027473 k( 350) = ( 0.3333333 0.5773503 0.1472138), wk = 0.0027473 k( 351) = ( 0.3333333 0.5773503 0.1585380), wk = 0.0027473 k( 352) = ( 0.3333333 0.5773503 0.1698621), wk = 0.0027473 k( 353) = ( 0.3333333 0.5773503 0.1811862), wk = 0.0027473 k( 354) = ( 0.3333333 0.5773503 0.1925104), wk = 0.0027473 k( 355) = ( 0.3333333 0.5773503 0.2038345), wk = 0.0027473 k( 356) = ( 0.3333333 0.5773503 0.2151586), wk = 0.0027473 k( 357) = ( 0.3333333 0.5773503 0.2264828), wk = 0.0027473 k( 358) = ( 0.3333333 0.5773503 0.2378069), wk = 0.0027473 k( 359) = ( 0.3333333 0.5773503 0.2491311), wk = 0.0027473 k( 360) = ( 0.3333333 0.5773503 0.2604552), wk = 0.0027473 k( 361) = ( 0.3333333 0.5773503 0.2717793), wk = 0.0027473 k( 362) = ( 0.3333333 0.5773503 0.2831035), wk = 0.0027473 k( 363) = ( 0.3333333 0.5773503 0.2944276), wk = 0.0027473 k( 364) = ( 0.3333333 0.5773503 0.3057518), wk = 0.0027473 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0100000 0.0000000 0.0000000), wk = 0.0027473 k( 3) = ( 0.0200000 0.0000000 0.0000000), wk = 0.0027473 k( 4) = ( 0.0300000 -0.0000000 0.0000000), wk = 0.0027473 k( 5) = ( 0.0400000 0.0000000 0.0000000), wk = 0.0027473 k( 6) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 7) = ( 0.0600000 -0.0000000 0.0000000), wk = 0.0027473 k( 8) = ( 0.0700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 9) = ( 0.0800000 0.0000000 0.0000000), wk = 0.0027473 k( 10) = ( 0.0900000 -0.0000000 0.0000000), wk = 0.0027473 k( 11) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 12) = ( 0.1100000 -0.0000000 0.0000000), wk = 0.0027473 k( 13) = ( 0.1200000 -0.0000000 0.0000000), wk = 0.0027473 k( 14) = ( 0.1300000 -0.0000000 -0.0000000), wk = 0.0027473 k( 15) = ( 0.1400000 -0.0000000 -0.0000000), wk = 0.0027473 k( 16) = ( 0.1500000 0.0000000 -0.0000000), wk = 0.0027473 k( 17) = ( 0.1600000 0.0000000 0.0000000), wk = 0.0027473 k( 18) = ( 0.1700000 -0.0000000 0.0000000), wk = 0.0027473 k( 19) = ( 0.1800000 -0.0000000 0.0000000), wk = 0.0027473 k( 20) = ( 0.1900000 -0.0000000 -0.0000000), wk = 0.0027473 k( 21) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 22) = ( 0.2100000 -0.0000000 -0.0000000), wk = 0.0027473 k( 23) = ( 0.2200000 -0.0000000 0.0000000), wk = 0.0027473 k( 24) = ( 0.2300000 -0.0000000 0.0000000), wk = 0.0027473 k( 25) = ( 0.2400000 -0.0000000 0.0000000), wk = 0.0027473 k( 26) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 27) = ( 0.2600000 -0.0000000 -0.0000000), wk = 0.0027473 k( 28) = ( 0.2700000 0.0000000 0.0000000), wk = 0.0027473 k( 29) = ( 0.2800000 -0.0000000 -0.0000000), wk = 0.0027473 k( 30) = ( 0.2900000 -0.0000000 0.0000000), wk = 0.0027473 k( 31) = ( 0.3000000 0.0000000 -0.0000000), wk = 0.0027473 k( 32) = ( 0.3100000 -0.0000000 0.0000000), wk = 0.0027473 k( 33) = ( 0.3200000 0.0000000 0.0000000), wk = 0.0027473 k( 34) = ( 0.3300000 -0.0000000 0.0000000), wk = 0.0027473 k( 35) = ( 0.3400000 -0.0000000 0.0000000), wk = 0.0027473 k( 36) = ( 0.3500000 -0.0000000 0.0000000), wk = 0.0027473 k( 37) = ( 0.3600000 -0.0000000 0.0000000), wk = 0.0027473 k( 38) = ( 0.3700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 39) = ( 0.3800000 -0.0000000 -0.0000000), wk = 0.0027473 k( 40) = ( 0.3900000 -0.0000000 0.0000000), wk = 0.0027473 k( 41) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 42) = ( 0.4100000 -0.0000000 0.0000000), wk = 0.0027473 k( 43) = ( 0.4200000 -0.0000000 -0.0000000), wk = 0.0027473 k( 44) = ( 0.4300000 -0.0000000 0.0000000), wk = 0.0027473 k( 45) = ( 0.4400000 -0.0000000 0.0000000), wk = 0.0027473 k( 46) = ( 0.4500000 -0.0000000 0.0000000), wk = 0.0027473 k( 47) = ( 0.4600000 -0.0000000 0.0000000), wk = 0.0027473 k( 48) = ( 0.4700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 49) = ( 0.4800000 -0.0000000 0.0000000), wk = 0.0027473 k( 50) = ( 0.4900000 -0.0000000 -0.0000000), wk = 0.0027473 k( 51) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 53) = ( 0.4942529 0.0114942 0.0000000), wk = 0.0027473 k( 54) = ( 0.4885058 0.0229885 0.0000000), wk = 0.0027473 k( 55) = ( 0.4827586 0.0344828 0.0000000), wk = 0.0027473 k( 56) = ( 0.4770115 0.0459770 0.0000000), wk = 0.0027473 k( 57) = ( 0.4712644 0.0574713 0.0000000), wk = 0.0027473 k( 58) = ( 0.4655172 0.0689655 -0.0000000), wk = 0.0027473 k( 59) = ( 0.4597701 0.0804598 -0.0000000), wk = 0.0027473 k( 60) = ( 0.4540230 0.0919540 0.0000000), wk = 0.0027473 k( 61) = ( 0.4482759 0.1034483 0.0000000), wk = 0.0027473 k( 62) = ( 0.4425287 0.1149425 0.0000000), wk = 0.0027473 k( 63) = ( 0.4367816 0.1264368 0.0000000), wk = 0.0027473 k( 64) = ( 0.4310345 0.1379310 -0.0000000), wk = 0.0027473 k( 65) = ( 0.4252874 0.1494253 0.0000000), wk = 0.0027473 k( 66) = ( 0.4195402 0.1609195 0.0000000), wk = 0.0027473 k( 67) = ( 0.4137931 0.1724138 0.0000000), wk = 0.0027473 k( 68) = ( 0.4080460 0.1839081 -0.0000000), wk = 0.0027473 k( 69) = ( 0.4022988 0.1954023 0.0000000), wk = 0.0027473 k( 70) = ( 0.3965517 0.2068966 0.0000000), wk = 0.0027473 k( 71) = ( 0.3908046 0.2183908 0.0000000), wk = 0.0027473 k( 72) = ( 0.3850575 0.2298851 0.0000000), wk = 0.0027473 k( 73) = ( 0.3793103 0.2413793 -0.0000000), wk = 0.0027473 k( 74) = ( 0.3735632 0.2528736 0.0000000), wk = 0.0027473 k( 75) = ( 0.3678161 0.2643678 0.0000000), wk = 0.0027473 k( 76) = ( 0.3620690 0.2758621 0.0000000), wk = 0.0027473 k( 77) = ( 0.3563218 0.2873563 0.0000000), wk = 0.0027473 k( 78) = ( 0.3505747 0.2988506 0.0000000), wk = 0.0027473 k( 79) = ( 0.3448276 0.3103448 0.0000000), wk = 0.0027473 k( 80) = ( 0.3390805 0.3218391 -0.0000000), wk = 0.0027473 k( 81) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027473 k( 82) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027473 k( 83) = ( 0.3275862 0.3275862 0.0000000), wk = 0.0027473 k( 84) = ( 0.3218391 0.3218391 0.0000000), wk = 0.0027473 k( 85) = ( 0.3160920 0.3160920 0.0000000), wk = 0.0027473 k( 86) = ( 0.3103448 0.3103448 0.0000000), wk = 0.0027473 k( 87) = ( 0.3045977 0.3045977 -0.0000000), wk = 0.0027473 k( 88) = ( 0.2988506 0.2988506 0.0000000), wk = 0.0027473 k( 89) = ( 0.2931034 0.2931035 0.0000000), wk = 0.0027473 k( 90) = ( 0.2873563 0.2873563 0.0000000), wk = 0.0027473 k( 91) = ( 0.2816092 0.2816092 -0.0000000), wk = 0.0027473 k( 92) = ( 0.2758621 0.2758621 0.0000000), wk = 0.0027473 k( 93) = ( 0.2701149 0.2701149 0.0000000), wk = 0.0027473 k( 94) = ( 0.2643678 0.2643678 -0.0000000), wk = 0.0027473 k( 95) = ( 0.2586207 0.2586207 -0.0000000), wk = 0.0027473 k( 96) = ( 0.2528736 0.2528736 0.0000000), wk = 0.0027473 k( 97) = ( 0.2471264 0.2471264 -0.0000000), wk = 0.0027473 k( 98) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0027473 k( 99) = ( 0.2356322 0.2356322 -0.0000000), wk = 0.0027473 k( 100) = ( 0.2298851 0.2298851 -0.0000000), wk = 0.0027473 k( 101) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0027473 k( 102) = ( 0.2183908 0.2183908 0.0000000), wk = 0.0027473 k( 103) = ( 0.2126437 0.2126437 0.0000000), wk = 0.0027473 k( 104) = ( 0.2068966 0.2068966 0.0000000), wk = 0.0027473 k( 105) = ( 0.2011494 0.2011494 0.0000000), wk = 0.0027473 k( 106) = ( 0.1954023 0.1954023 0.0000000), wk = 0.0027473 k( 107) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0027473 k( 108) = ( 0.1839080 0.1839080 0.0000000), wk = 0.0027473 k( 109) = ( 0.1781609 0.1781609 0.0000000), wk = 0.0027473 k( 110) = ( 0.1724138 0.1724138 0.0000000), wk = 0.0027473 k( 111) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0027473 k( 112) = ( 0.1609195 0.1609195 0.0000000), wk = 0.0027473 k( 113) = ( 0.1551724 0.1551724 0.0000000), wk = 0.0027473 k( 114) = ( 0.1494253 0.1494253 -0.0000000), wk = 0.0027473 k( 115) = ( 0.1436782 0.1436782 0.0000000), wk = 0.0027473 k( 116) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0027473 k( 117) = ( 0.1321839 0.1321839 -0.0000000), wk = 0.0027473 k( 118) = ( 0.1264368 0.1264368 0.0000000), wk = 0.0027473 k( 119) = ( 0.1206897 0.1206897 0.0000000), wk = 0.0027473 k( 120) = ( 0.1149425 0.1149425 -0.0000000), wk = 0.0027473 k( 121) = ( 0.1091954 0.1091954 0.0000000), wk = 0.0027473 k( 122) = ( 0.1034483 0.1034483 0.0000000), wk = 0.0027473 k( 123) = ( 0.0977012 0.0977012 0.0000000), wk = 0.0027473 k( 124) = ( 0.0919540 0.0919540 -0.0000000), wk = 0.0027473 k( 125) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0027473 k( 126) = ( 0.0804598 0.0804598 0.0000000), wk = 0.0027473 k( 127) = ( 0.0747126 0.0747126 0.0000000), wk = 0.0027473 k( 128) = ( 0.0689655 0.0689655 0.0000000), wk = 0.0027473 k( 129) = ( 0.0632184 0.0632184 0.0000000), wk = 0.0027473 k( 130) = ( 0.0574713 0.0574713 0.0000000), wk = 0.0027473 k( 131) = ( 0.0517241 0.0517241 0.0000000), wk = 0.0027473 k( 132) = ( 0.0459770 0.0459770 -0.0000000), wk = 0.0027473 k( 133) = ( 0.0402299 0.0402299 -0.0000000), wk = 0.0027473 k( 134) = ( 0.0344828 0.0344828 0.0000000), wk = 0.0027473 k( 135) = ( 0.0287356 0.0287356 0.0000000), wk = 0.0027473 k( 136) = ( 0.0229885 0.0229885 -0.0000000), wk = 0.0027473 k( 137) = ( 0.0172414 0.0172414 0.0000000), wk = 0.0027473 k( 138) = ( 0.0114942 0.0114943 0.0000000), wk = 0.0027473 k( 139) = ( 0.0057471 0.0057471 0.0000000), wk = 0.0027473 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 142) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027473 k( 160) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0027473 k( 161) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0027473 k( 162) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0027473 k( 163) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0027473 k( 164) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0027473 k( 165) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027473 k( 166) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0027473 k( 167) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0027473 k( 168) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 169) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 170) = ( 0.0100000 0.0000000 0.5000000), wk = 0.0027473 k( 171) = ( 0.0200000 0.0000000 0.5000000), wk = 0.0027473 k( 172) = ( 0.0300000 -0.0000000 0.5000000), wk = 0.0027473 k( 173) = ( 0.0400000 0.0000000 0.5000000), wk = 0.0027473 k( 174) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0027473 k( 175) = ( 0.0600000 -0.0000000 0.5000000), wk = 0.0027473 k( 176) = ( 0.0700000 -0.0000000 0.5000000), wk = 0.0027473 k( 177) = ( 0.0800000 0.0000000 0.5000000), wk = 0.0027473 k( 178) = ( 0.0900000 -0.0000000 0.5000000), wk = 0.0027473 k( 179) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0027473 k( 180) = ( 0.1100000 -0.0000000 0.5000000), wk = 0.0027473 k( 181) = ( 0.1200000 -0.0000000 0.5000000), wk = 0.0027473 k( 182) = ( 0.1300000 -0.0000000 0.5000000), wk = 0.0027473 k( 183) = ( 0.1400000 -0.0000000 0.5000000), wk = 0.0027473 k( 184) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0027473 k( 185) = ( 0.1600000 0.0000000 0.5000000), wk = 0.0027473 k( 186) = ( 0.1700000 -0.0000000 0.5000000), wk = 0.0027473 k( 187) = ( 0.1800000 -0.0000000 0.5000000), wk = 0.0027473 k( 188) = ( 0.1900000 -0.0000000 0.5000000), wk = 0.0027473 k( 189) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0027473 k( 190) = ( 0.2100000 -0.0000000 0.5000000), wk = 0.0027473 k( 191) = ( 0.2200000 -0.0000000 0.5000000), wk = 0.0027473 k( 192) = ( 0.2300000 -0.0000000 0.5000000), wk = 0.0027473 k( 193) = ( 0.2400000 -0.0000000 0.5000000), wk = 0.0027473 k( 194) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0027473 k( 195) = ( 0.2600000 -0.0000000 0.5000000), wk = 0.0027473 k( 196) = ( 0.2700000 0.0000000 0.5000000), wk = 0.0027473 k( 197) = ( 0.2800000 -0.0000000 0.5000000), wk = 0.0027473 k( 198) = ( 0.2900000 -0.0000000 0.5000000), wk = 0.0027473 k( 199) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0027473 k( 200) = ( 0.3100000 -0.0000000 0.5000000), wk = 0.0027473 k( 201) = ( 0.3200000 0.0000000 0.5000000), wk = 0.0027473 k( 202) = ( 0.3300000 -0.0000000 0.5000000), wk = 0.0027473 k( 203) = ( 0.3400000 -0.0000000 0.5000000), wk = 0.0027473 k( 204) = ( 0.3500000 -0.0000000 0.5000000), wk = 0.0027473 k( 205) = ( 0.3600000 -0.0000000 0.5000000), wk = 0.0027473 k( 206) = ( 0.3700000 -0.0000000 0.5000000), wk = 0.0027473 k( 207) = ( 0.3800000 -0.0000000 0.5000000), wk = 0.0027473 k( 208) = ( 0.3900000 -0.0000000 0.5000000), wk = 0.0027473 k( 209) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0027473 k( 210) = ( 0.4100000 -0.0000000 0.5000000), wk = 0.0027473 k( 211) = ( 0.4200000 -0.0000000 0.5000000), wk = 0.0027473 k( 212) = ( 0.4300000 -0.0000000 0.5000000), wk = 0.0027473 k( 213) = ( 0.4400000 -0.0000000 0.5000000), wk = 0.0027473 k( 214) = ( 0.4500000 -0.0000000 0.5000000), wk = 0.0027473 k( 215) = ( 0.4600000 -0.0000000 0.5000000), wk = 0.0027473 k( 216) = ( 0.4700000 -0.0000000 0.5000000), wk = 0.0027473 k( 217) = ( 0.4800000 -0.0000000 0.5000000), wk = 0.0027473 k( 218) = ( 0.4900000 -0.0000000 0.5000000), wk = 0.0027473 k( 219) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027473 k( 220) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027473 k( 221) = ( 0.4942529 0.0114942 0.5000000), wk = 0.0027473 k( 222) = ( 0.4885058 0.0229885 0.5000000), wk = 0.0027473 k( 223) = ( 0.4827586 0.0344828 0.5000000), wk = 0.0027473 k( 224) = ( 0.4770115 0.0459770 0.5000000), wk = 0.0027473 k( 225) = ( 0.4712644 0.0574713 0.5000000), wk = 0.0027473 k( 226) = ( 0.4655172 0.0689655 0.5000000), wk = 0.0027473 k( 227) = ( 0.4597701 0.0804598 0.5000000), wk = 0.0027473 k( 228) = ( 0.4540230 0.0919540 0.5000000), wk = 0.0027473 k( 229) = ( 0.4482759 0.1034483 0.5000000), wk = 0.0027473 k( 230) = ( 0.4425287 0.1149425 0.5000000), wk = 0.0027473 k( 231) = ( 0.4367816 0.1264368 0.5000000), wk = 0.0027473 k( 232) = ( 0.4310345 0.1379310 0.5000000), wk = 0.0027473 k( 233) = ( 0.4252874 0.1494253 0.5000000), wk = 0.0027473 k( 234) = ( 0.4195402 0.1609195 0.5000000), wk = 0.0027473 k( 235) = ( 0.4137931 0.1724138 0.5000000), wk = 0.0027473 k( 236) = ( 0.4080460 0.1839081 0.5000000), wk = 0.0027473 k( 237) = ( 0.4022988 0.1954023 0.5000000), wk = 0.0027473 k( 238) = ( 0.3965517 0.2068966 0.5000000), wk = 0.0027473 k( 239) = ( 0.3908046 0.2183908 0.5000000), wk = 0.0027473 k( 240) = ( 0.3850575 0.2298851 0.5000000), wk = 0.0027473 k( 241) = ( 0.3793103 0.2413793 0.5000000), wk = 0.0027473 k( 242) = ( 0.3735632 0.2528736 0.5000000), wk = 0.0027473 k( 243) = ( 0.3678161 0.2643678 0.5000000), wk = 0.0027473 k( 244) = ( 0.3620690 0.2758621 0.5000000), wk = 0.0027473 k( 245) = ( 0.3563218 0.2873563 0.5000000), wk = 0.0027473 k( 246) = ( 0.3505747 0.2988506 0.5000000), wk = 0.0027473 k( 247) = ( 0.3448276 0.3103448 0.5000000), wk = 0.0027473 k( 248) = ( 0.3390805 0.3218391 0.5000000), wk = 0.0027473 k( 249) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 250) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 251) = ( 0.3275862 0.3275862 0.5000000), wk = 0.0027473 k( 252) = ( 0.3218391 0.3218391 0.5000000), wk = 0.0027473 k( 253) = ( 0.3160920 0.3160920 0.5000000), wk = 0.0027473 k( 254) = ( 0.3103448 0.3103448 0.5000000), wk = 0.0027473 k( 255) = ( 0.3045977 0.3045977 0.5000000), wk = 0.0027473 k( 256) = ( 0.2988506 0.2988506 0.5000000), wk = 0.0027473 k( 257) = ( 0.2931034 0.2931035 0.5000000), wk = 0.0027473 k( 258) = ( 0.2873563 0.2873563 0.5000000), wk = 0.0027473 k( 259) = ( 0.2816092 0.2816092 0.5000000), wk = 0.0027473 k( 260) = ( 0.2758621 0.2758621 0.5000000), wk = 0.0027473 k( 261) = ( 0.2701149 0.2701149 0.5000000), wk = 0.0027473 k( 262) = ( 0.2643678 0.2643678 0.5000000), wk = 0.0027473 k( 263) = ( 0.2586207 0.2586207 0.5000000), wk = 0.0027473 k( 264) = ( 0.2528736 0.2528736 0.5000000), wk = 0.0027473 k( 265) = ( 0.2471264 0.2471264 0.5000000), wk = 0.0027473 k( 266) = ( 0.2413793 0.2413793 0.5000000), wk = 0.0027473 k( 267) = ( 0.2356322 0.2356322 0.5000000), wk = 0.0027473 k( 268) = ( 0.2298851 0.2298851 0.5000000), wk = 0.0027473 k( 269) = ( 0.2241379 0.2241379 0.5000000), wk = 0.0027473 k( 270) = ( 0.2183908 0.2183908 0.5000000), wk = 0.0027473 k( 271) = ( 0.2126437 0.2126437 0.5000000), wk = 0.0027473 k( 272) = ( 0.2068966 0.2068966 0.5000000), wk = 0.0027473 k( 273) = ( 0.2011494 0.2011494 0.5000000), wk = 0.0027473 k( 274) = ( 0.1954023 0.1954023 0.5000000), wk = 0.0027473 k( 275) = ( 0.1896552 0.1896552 0.5000000), wk = 0.0027473 k( 276) = ( 0.1839080 0.1839080 0.5000000), wk = 0.0027473 k( 277) = ( 0.1781609 0.1781609 0.5000000), wk = 0.0027473 k( 278) = ( 0.1724138 0.1724138 0.5000000), wk = 0.0027473 k( 279) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0027473 k( 280) = ( 0.1609195 0.1609195 0.5000000), wk = 0.0027473 k( 281) = ( 0.1551724 0.1551724 0.5000000), wk = 0.0027473 k( 282) = ( 0.1494253 0.1494253 0.5000000), wk = 0.0027473 k( 283) = ( 0.1436782 0.1436782 0.5000000), wk = 0.0027473 k( 284) = ( 0.1379310 0.1379310 0.5000000), wk = 0.0027473 k( 285) = ( 0.1321839 0.1321839 0.5000000), wk = 0.0027473 k( 286) = ( 0.1264368 0.1264368 0.5000000), wk = 0.0027473 k( 287) = ( 0.1206897 0.1206897 0.5000000), wk = 0.0027473 k( 288) = ( 0.1149425 0.1149425 0.5000000), wk = 0.0027473 k( 289) = ( 0.1091954 0.1091954 0.5000000), wk = 0.0027473 k( 290) = ( 0.1034483 0.1034483 0.5000000), wk = 0.0027473 k( 291) = ( 0.0977012 0.0977012 0.5000000), wk = 0.0027473 k( 292) = ( 0.0919540 0.0919540 0.5000000), wk = 0.0027473 k( 293) = ( 0.0862069 0.0862069 0.5000000), wk = 0.0027473 k( 294) = ( 0.0804598 0.0804598 0.5000000), wk = 0.0027473 k( 295) = ( 0.0747126 0.0747126 0.5000000), wk = 0.0027473 k( 296) = ( 0.0689655 0.0689655 0.5000000), wk = 0.0027473 k( 297) = ( 0.0632184 0.0632184 0.5000000), wk = 0.0027473 k( 298) = ( 0.0574713 0.0574713 0.5000000), wk = 0.0027473 k( 299) = ( 0.0517241 0.0517241 0.5000000), wk = 0.0027473 k( 300) = ( 0.0459770 0.0459770 0.5000000), wk = 0.0027473 k( 301) = ( 0.0402299 0.0402299 0.5000000), wk = 0.0027473 k( 302) = ( 0.0344828 0.0344828 0.5000000), wk = 0.0027473 k( 303) = ( 0.0287356 0.0287356 0.5000000), wk = 0.0027473 k( 304) = ( 0.0229885 0.0229885 0.5000000), wk = 0.0027473 k( 305) = ( 0.0172414 0.0172414 0.5000000), wk = 0.0027473 k( 306) = ( 0.0114942 0.0114943 0.5000000), wk = 0.0027473 k( 307) = ( 0.0057471 0.0057471 0.5000000), wk = 0.0027473 k( 308) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 309) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027473 k( 310) = ( 0.5000000 -0.0000000 0.4814815), wk = 0.0027473 k( 311) = ( 0.5000000 -0.0000000 0.4629630), wk = 0.0027473 k( 312) = ( 0.5000000 -0.0000000 0.4444444), wk = 0.0027473 k( 313) = ( 0.5000000 -0.0000000 0.4259259), wk = 0.0027473 k( 314) = ( 0.5000000 -0.0000000 0.4074074), wk = 0.0027473 k( 315) = ( 0.5000000 -0.0000000 0.3888889), wk = 0.0027473 k( 316) = ( 0.5000000 -0.0000000 0.3703704), wk = 0.0027473 k( 317) = ( 0.5000000 -0.0000000 0.3518519), wk = 0.0027473 k( 318) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0027473 k( 319) = ( 0.5000000 -0.0000000 0.3148148), wk = 0.0027473 k( 320) = ( 0.5000000 -0.0000000 0.2962963), wk = 0.0027473 k( 321) = ( 0.5000000 -0.0000000 0.2777778), wk = 0.0027473 k( 322) = ( 0.5000000 -0.0000000 0.2592593), wk = 0.0027473 k( 323) = ( 0.5000000 -0.0000000 0.2407407), wk = 0.0027473 k( 324) = ( 0.5000000 -0.0000000 0.2222222), wk = 0.0027473 k( 325) = ( 0.5000000 -0.0000000 0.2037037), wk = 0.0027473 k( 326) = ( 0.5000000 -0.0000000 0.1851852), wk = 0.0027473 k( 327) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0027473 k( 328) = ( 0.5000000 -0.0000000 0.1481482), wk = 0.0027473 k( 329) = ( 0.5000000 -0.0000000 0.1296296), wk = 0.0027473 k( 330) = ( 0.5000000 -0.0000000 0.1111111), wk = 0.0027473 k( 331) = ( 0.5000000 -0.0000000 0.0925926), wk = 0.0027473 k( 332) = ( 0.5000000 -0.0000000 0.0740741), wk = 0.0027473 k( 333) = ( 0.5000000 -0.0000000 0.0555556), wk = 0.0027473 k( 334) = ( 0.5000000 -0.0000000 0.0370370), wk = 0.0027473 k( 335) = ( 0.5000000 -0.0000000 0.0185185), wk = 0.0027473 k( 336) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 337) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027473 k( 338) = ( 0.3333333 0.3333333 0.0185185), wk = 0.0027473 k( 339) = ( 0.3333333 0.3333333 0.0370370), wk = 0.0027473 k( 340) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0027473 k( 341) = ( 0.3333333 0.3333333 0.0740741), wk = 0.0027473 k( 342) = ( 0.3333333 0.3333333 0.0925926), wk = 0.0027473 k( 343) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0027473 k( 344) = ( 0.3333333 0.3333333 0.1296296), wk = 0.0027473 k( 345) = ( 0.3333333 0.3333333 0.1481482), wk = 0.0027473 k( 346) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0027473 k( 347) = ( 0.3333333 0.3333333 0.1851852), wk = 0.0027473 k( 348) = ( 0.3333333 0.3333333 0.2037037), wk = 0.0027473 k( 349) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0027473 k( 350) = ( 0.3333333 0.3333333 0.2407407), wk = 0.0027473 k( 351) = ( 0.3333333 0.3333333 0.2592593), wk = 0.0027473 k( 352) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0027473 k( 353) = ( 0.3333333 0.3333333 0.2962963), wk = 0.0027473 k( 354) = ( 0.3333333 0.3333333 0.3148148), wk = 0.0027473 k( 355) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027473 k( 356) = ( 0.3333333 0.3333333 0.3518519), wk = 0.0027473 k( 357) = ( 0.3333333 0.3333333 0.3703704), wk = 0.0027473 k( 358) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0027473 k( 359) = ( 0.3333333 0.3333333 0.4074074), wk = 0.0027473 k( 360) = ( 0.3333333 0.3333333 0.4259259), wk = 0.0027473 k( 361) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0027473 k( 362) = ( 0.3333333 0.3333333 0.4629630), wk = 0.0027473 k( 363) = ( 0.3333333 0.3333333 0.4814815), wk = 0.0027473 k( 364) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 Dense grid: 28459 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 19411 G-vectors FFT dimensions: ( 30, 30, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 132, 36) NL pseudopotentials 0.10 Mb ( 66, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 792) G-vector shells 0.00 Mb ( 367) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 132, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 96, 2, 36) The potential is recalculated from file : ./FeSe.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.0 secs Computing kpt #: 8 total cpu time spent up to now is 3.2 secs Computing kpt #: 9 total cpu time spent up to now is 3.4 secs Computing kpt #: 10 total cpu time spent up to now is 3.6 secs Computing kpt #: 11 total cpu time spent up to now is 3.8 secs Computing kpt #: 12 total cpu time spent up to now is 4.0 secs Computing kpt #: 13 total cpu time spent up to now is 4.1 secs Computing kpt #: 14 total cpu time spent up to now is 4.3 secs Computing kpt #: 15 total cpu time spent up to now is 4.5 secs Computing kpt #: 16 total cpu time spent up to now is 4.6 secs Computing kpt #: 17 total cpu time spent up to now is 4.8 secs Computing kpt #: 18 total cpu time spent up to now is 5.0 secs Computing kpt #: 19 total cpu time spent up to now is 5.1 secs Computing kpt #: 20 total cpu time spent up to now is 5.3 secs Computing kpt #: 21 total cpu time spent up to now is 5.5 secs Computing kpt #: 22 total cpu time spent up to now is 5.6 secs Computing kpt #: 23 total cpu time spent up to now is 5.8 secs Computing kpt #: 24 total cpu time spent up to now is 6.0 secs Computing kpt #: 25 total cpu time spent up to now is 6.1 secs Computing kpt #: 26 total cpu time spent up to now is 6.3 secs Computing kpt #: 27 total cpu time spent up to now is 6.5 secs Computing kpt #: 28 total cpu time spent up to now is 6.7 secs Computing kpt #: 29 total cpu time spent up to now is 6.8 secs Computing kpt #: 30 total cpu time spent up 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spent up to now is 9.9 secs Computing kpt #: 47 total cpu time spent up to now is 10.1 secs Computing kpt #: 48 total cpu time spent up to now is 10.3 secs Computing kpt #: 49 total cpu time spent up to now is 10.4 secs Computing kpt #: 50 total cpu time spent up to now is 10.6 secs Computing kpt #: 51 total cpu time spent up to now is 10.8 secs Computing kpt #: 52 total cpu time spent up to now is 11.0 secs Computing kpt #: 53 total cpu time spent up to now is 11.1 secs Computing kpt #: 54 total cpu time spent up to now is 11.3 secs Computing kpt #: 55 total cpu time spent up to now is 11.5 secs Computing kpt #: 56 total cpu time spent up to now is 11.7 secs Computing kpt #: 57 total cpu time spent up to now is 11.9 secs Computing kpt #: 58 total cpu time spent up to now is 12.1 secs Computing kpt #: 59 total cpu time spent up to now is 12.2 secs Computing kpt #: 60 total cpu time spent up to now is 12.4 secs Computing kpt #: 61 total cpu time spent up to now is 12.6 secs Computing kpt #: 62 total cpu time spent up to now is 12.8 secs Computing kpt #: 63 total cpu time spent up to now is 13.0 secs Computing kpt #: 64 total cpu time spent up to now is 13.2 secs Computing kpt #: 65 total cpu time spent up to now is 13.4 secs Computing kpt #: 66 total cpu time spent up to now is 13.5 secs Computing kpt #: 67 total cpu time spent up to now is 13.7 secs Computing kpt #: 68 total cpu time spent up to now is 13.9 secs Computing kpt #: 69 total cpu time spent up to now is 14.1 secs Computing kpt #: 70 total cpu time spent up to now is 14.2 secs Computing kpt #: 71 total cpu time spent up to now is 14.4 secs Computing kpt #: 72 total cpu time spent up to now is 14.6 secs Computing kpt #: 73 total cpu time spent up to now is 14.8 secs Computing kpt #: 74 total cpu time spent up to now is 15.0 secs Computing kpt #: 75 total cpu time spent up to now is 15.1 secs Computing kpt #: 76 total cpu time spent up to now is 15.3 secs Computing kpt #: 77 total cpu time spent up to now is 15.5 secs Computing kpt #: 78 total cpu time spent up to now is 15.7 secs Computing kpt #: 79 total cpu time spent up to now is 15.9 secs Computing kpt #: 80 total cpu time spent up to now is 16.0 secs Computing kpt #: 81 total cpu time spent up to now is 16.2 secs Computing kpt #: 82 total cpu time spent up to now is 16.4 secs Computing kpt #: 83 total cpu time spent up to now is 16.5 secs Computing kpt #: 84 total cpu time spent up to now is 16.7 secs Computing kpt #: 85 total cpu time spent up to now is 16.9 secs Computing kpt #: 86 total cpu time spent up to now is 17.1 secs Computing kpt #: 87 total cpu time spent up to now is 17.3 secs Computing kpt #: 88 total cpu time spent up to now is 17.4 secs Computing kpt #: 89 total cpu time spent up to now is 17.6 secs Computing kpt #: 90 total cpu time spent up to now is 17.8 secs Computing kpt #: 91 total cpu time spent up to now is 18.0 secs Computing kpt #: 92 total cpu time spent up to now is 18.1 secs Computing kpt #: 93 total cpu time spent up to now is 18.3 secs Computing kpt #: 94 total cpu time spent up to now is 18.5 secs Computing kpt #: 95 total cpu time spent up to now is 18.7 secs Computing kpt #: 96 total cpu time spent up to now is 18.9 secs Computing kpt #: 97 total cpu time spent up to now is 19.0 secs Computing kpt #: 98 total cpu time spent up to now is 19.2 secs Computing kpt #: 99 total cpu time spent up to now is 19.4 secs Computing kpt #: 100 total cpu time spent up to now is 19.6 secs Computing kpt #: 101 total cpu time spent up to now is 19.8 secs Computing kpt #: 102 total cpu time spent up to now is 19.9 secs Computing kpt #: 103 total cpu time spent up to now is 20.1 secs Computing kpt #: 104 total cpu time spent up to now is 20.3 secs Computing kpt #: 105 total cpu time spent up to now is 20.5 secs Computing kpt #: 106 total cpu time spent up to now is 20.6 secs Computing kpt #: 107 total cpu time spent up to now is 20.8 secs Computing kpt #: 108 total cpu time spent up to now is 21.0 secs Computing kpt #: 109 total cpu time spent up to now is 21.1 secs Computing kpt #: 110 total cpu time spent up to now is 21.3 secs Computing kpt #: 111 total cpu time spent up to now is 21.5 secs Computing kpt #: 112 total cpu time spent up to now is 21.7 secs Computing kpt #: 113 total cpu time spent up to now is 21.8 secs Computing kpt #: 114 total cpu time spent up to now is 22.0 secs Computing kpt #: 115 total cpu time spent up to now is 22.2 secs Computing kpt #: 116 total cpu time spent up to now is 22.3 secs Computing kpt #: 117 total cpu time spent up to now is 22.5 secs Computing kpt #: 118 total cpu time spent up to now is 22.7 secs Computing kpt #: 119 total cpu time spent up to now is 22.8 secs Computing kpt #: 120 total cpu time spent up to now is 23.0 secs Computing kpt #: 121 total cpu time spent up to now is 23.2 secs Computing kpt #: 122 total cpu time spent up to now is 23.3 secs Computing kpt #: 123 total cpu time spent up to now is 23.5 secs Computing kpt 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total cpu time spent up to now is 31.8 secs Computing kpt #: 171 total cpu time spent up to now is 32.0 secs Computing kpt #: 172 total cpu time spent up to now is 32.2 secs Computing kpt #: 173 total cpu time spent up to now is 32.3 secs Computing kpt #: 174 total cpu time spent up to now is 32.5 secs Computing kpt #: 175 total cpu time spent up to now is 32.7 secs Computing kpt #: 176 total cpu time spent up to now is 32.8 secs Computing kpt #: 177 total cpu time spent up to now is 33.0 secs Computing kpt #: 178 total cpu time spent up to now is 33.2 secs Computing kpt #: 179 total cpu time spent up to now is 33.4 secs Computing kpt #: 180 total cpu time spent up to now is 33.5 secs Computing kpt #: 181 total cpu time spent up to now is 33.7 secs Computing kpt #: 182 total cpu time spent up to now is 33.9 secs Computing kpt #: 183 total cpu time spent up to now is 34.0 secs Computing kpt #: 184 total cpu time spent up to now is 34.2 secs Computing kpt #: 185 total cpu time spent up 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Computing kpt #: 201 total cpu time spent up to now is 37.3 secs Computing kpt #: 202 total cpu time spent up to now is 37.4 secs Computing kpt #: 203 total cpu time spent up to now is 37.6 secs Computing kpt #: 204 total cpu time spent up to now is 37.8 secs Computing kpt #: 205 total cpu time spent up to now is 38.0 secs Computing kpt #: 206 total cpu time spent up to now is 38.1 secs Computing kpt #: 207 total cpu time spent up to now is 38.3 secs Computing kpt #: 208 total cpu time spent up to now is 38.5 secs Computing kpt #: 209 total cpu time spent up to now is 38.7 secs Computing kpt #: 210 total cpu time spent up to now is 38.9 secs Computing kpt #: 211 total cpu time spent up to now is 39.0 secs Computing kpt #: 212 total cpu time spent up to now is 39.2 secs Computing kpt #: 213 total cpu time spent up to now is 39.4 secs Computing kpt #: 214 total cpu time spent up to now is 39.6 secs Computing kpt #: 215 total cpu time spent up to now is 39.8 secs Computing kpt #: 216 total cpu time spent up to now is 39.9 secs Computing kpt #: 217 total cpu time spent up to now is 40.1 secs Computing kpt #: 218 total cpu time spent up to now is 40.3 secs Computing kpt #: 219 total cpu time spent up to now is 40.5 secs Computing kpt #: 220 total cpu time spent up to now is 40.7 secs Computing kpt #: 221 total cpu time spent up to now is 40.9 secs Computing kpt #: 222 total cpu time spent up to now is 41.0 secs Computing kpt #: 223 total cpu time spent up to now is 41.2 secs Computing kpt #: 224 total cpu time spent up to now is 41.4 secs Computing kpt #: 225 total cpu time spent up to now is 41.6 secs Computing kpt #: 226 total cpu time spent up to now is 41.7 secs Computing kpt #: 227 total cpu time spent up to now is 41.9 secs Computing kpt #: 228 total cpu time spent up to now is 42.1 secs Computing kpt #: 229 total cpu time spent up to now is 42.2 secs Computing kpt #: 230 total cpu time spent up to now is 42.4 secs Computing kpt #: 231 total cpu time spent up 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Computing kpt #: 247 total cpu time spent up to now is 45.3 secs Computing kpt #: 248 total cpu time spent up to now is 45.5 secs Computing kpt #: 249 total cpu time spent up to now is 45.6 secs Computing kpt #: 250 total cpu time spent up to now is 45.8 secs Computing kpt #: 251 total cpu time spent up to now is 45.9 secs Computing kpt #: 252 total cpu time spent up to now is 46.1 secs Computing kpt #: 253 total cpu time spent up to now is 46.3 secs Computing kpt #: 254 total cpu time spent up to now is 46.5 secs Computing kpt #: 255 total cpu time spent up to now is 46.6 secs Computing kpt #: 256 total cpu time spent up to now is 46.8 secs Computing kpt #: 257 total cpu time spent up to now is 47.0 secs Computing kpt #: 258 total cpu time spent up to now is 47.2 secs Computing kpt #: 259 total cpu time spent up to now is 47.4 secs Computing kpt #: 260 total cpu time spent up to now is 47.5 secs Computing kpt #: 261 total cpu time spent up to now is 47.7 secs Computing kpt #: 262 total cpu time spent up to now is 47.9 secs Computing kpt #: 263 total cpu time spent up to now is 48.1 secs Computing kpt #: 264 total cpu time spent up to now is 48.2 secs Computing kpt #: 265 total cpu time spent up to now is 48.4 secs Computing kpt #: 266 total cpu time spent up to now is 48.6 secs Computing kpt #: 267 total cpu time spent up to now is 48.8 secs Computing kpt #: 268 total cpu time spent up to now is 49.0 secs Computing kpt #: 269 total cpu time spent up to now is 49.1 secs Computing kpt #: 270 total cpu time spent up to now is 49.3 secs Computing kpt #: 271 total cpu time spent up to now is 49.5 secs Computing kpt #: 272 total cpu time spent up to now is 49.7 secs Computing kpt #: 273 total cpu time spent up to now is 49.8 secs Computing kpt #: 274 total cpu time spent up to now is 50.0 secs Computing kpt #: 275 total cpu time spent up to now is 50.2 secs Computing kpt #: 276 total cpu time spent up to now is 50.3 secs Computing kpt #: 277 total cpu time spent up to now is 50.5 secs Computing kpt #: 278 total cpu time spent up to now is 50.7 secs Computing kpt #: 279 total cpu time spent up to now is 50.9 secs Computing kpt #: 280 total cpu time spent up to now is 51.0 secs Computing kpt #: 281 total cpu time spent up to now is 51.2 secs Computing kpt #: 282 total cpu time spent up to now is 51.4 secs Computing kpt #: 283 total cpu time spent up to now is 51.5 secs Computing kpt #: 284 total cpu time spent up to now is 51.7 secs Computing kpt #: 285 total cpu time spent up to now is 51.9 secs Computing kpt #: 286 total cpu time spent up to now is 52.0 secs Computing kpt #: 287 total cpu time spent up to now is 52.2 secs Computing kpt #: 288 total cpu time spent up to now is 52.3 secs Computing kpt #: 289 total cpu time spent up to now is 52.5 secs Computing kpt #: 290 total cpu time spent up to now is 52.7 secs Computing kpt #: 291 total cpu time spent up to now is 52.8 secs Computing kpt #: 292 total cpu time spent up to now is 53.0 secs Computing kpt #: 293 total cpu time spent up to now is 53.1 secs Computing kpt #: 294 total cpu time spent up to now is 53.3 secs Computing kpt #: 295 total cpu time spent up to now is 53.5 secs Computing kpt #: 296 total cpu time spent up to now is 53.6 secs Computing kpt #: 297 total cpu time spent up to now is 53.8 secs Computing kpt #: 298 total cpu time spent up to now is 54.0 secs Computing kpt #: 299 total cpu time spent up to now is 54.2 secs Computing kpt #: 300 total cpu time spent up to now is 54.3 secs Computing kpt #: 301 total cpu time spent up to now is 54.5 secs Computing kpt #: 302 total cpu time spent up to now is 54.7 secs Computing kpt #: 303 total cpu time spent up to now is 54.8 secs Computing kpt #: 304 total cpu time spent up to now is 55.0 secs Computing kpt #: 305 total cpu time spent up to now is 55.2 secs Computing kpt #: 306 total cpu time spent up to now is 55.3 secs Computing kpt #: 307 total cpu time spent up to now is 55.5 secs Computing kpt #: 308 total cpu time spent up to now is 55.7 secs Computing kpt #: 309 total cpu time spent up to now is 55.9 secs Computing kpt #: 310 total cpu time spent up to now is 56.0 secs Computing kpt #: 311 total cpu time spent up to now is 56.2 secs Computing kpt #: 312 total cpu time spent up to now is 56.4 secs Computing kpt #: 313 total cpu time spent up to now is 56.6 secs Computing kpt #: 314 total cpu time spent up to now is 56.8 secs Computing kpt #: 315 total cpu time spent up to now is 56.9 secs Computing kpt #: 316 total cpu time spent up to now is 57.1 secs Computing kpt #: 317 total cpu time spent up to now is 57.3 secs Computing kpt #: 318 total cpu time spent up to now is 57.5 secs Computing kpt #: 319 total cpu time spent up to now is 57.7 secs Computing kpt #: 320 total cpu time spent up to now is 57.9 secs Computing kpt #: 321 total cpu time spent up to now is 58.1 secs Computing kpt #: 322 total cpu time spent up to now is 58.3 secs Computing kpt #: 323 total cpu time spent up to now is 58.5 secs Computing kpt #: 324 total cpu time spent up to now is 58.6 secs Computing kpt #: 325 total cpu time spent up to now is 58.8 secs Computing kpt #: 326 total cpu time spent up to now is 59.0 secs Computing kpt #: 327 total cpu time spent up to now is 59.2 secs Computing kpt #: 328 total cpu time spent up to now is 59.4 secs Computing kpt #: 329 total cpu time spent up to now is 59.6 secs Computing kpt #: 330 total cpu time spent up to now is 59.8 secs Computing kpt #: 331 total cpu time spent up to now is 60.0 secs Computing kpt #: 332 total cpu time spent up to now is 60.1 secs Computing kpt #: 333 total cpu time spent up to now is 60.3 secs Computing kpt #: 334 total cpu time spent up to now is 60.5 secs Computing kpt #: 335 total cpu time spent up to now is 60.7 secs Computing kpt #: 336 total cpu time spent up to now is 60.9 secs Computing kpt #: 337 total cpu time spent up to now is 61.0 secs Computing kpt #: 338 total cpu time spent up to now is 61.2 secs Computing kpt #: 339 total cpu time spent up to now is 61.4 secs Computing kpt #: 340 total cpu time spent up to now is 61.5 secs Computing kpt #: 341 total cpu time spent up to now is 61.7 secs Computing kpt #: 342 total cpu time spent up to now is 61.9 secs Computing kpt #: 343 total cpu time spent up to now is 62.1 secs Computing kpt #: 344 total cpu time spent up to now is 62.2 secs Computing kpt #: 345 total cpu time spent up to now is 62.4 secs Computing kpt #: 346 total cpu time spent up to now is 62.6 secs Computing kpt #: 347 total cpu time spent up to now is 62.8 secs Computing kpt #: 348 total cpu time spent up to now is 62.9 secs Computing kpt #: 349 total cpu time spent up to now is 63.1 secs Computing kpt #: 350 total cpu time spent up to now is 63.3 secs Computing kpt #: 351 total cpu time spent up to now is 63.5 secs Computing kpt #: 352 total cpu time spent up to now is 63.6 secs Computing kpt #: 353 total cpu time spent up to now is 63.8 secs Computing kpt #: 354 total cpu time spent up to now is 64.0 secs Computing kpt #: 355 total cpu time spent up to now is 64.1 secs Computing kpt #: 356 total cpu time spent up to now is 64.3 secs Computing kpt #: 357 total cpu time spent up to now is 64.5 secs Computing kpt #: 358 total cpu time spent up to now is 64.7 secs Computing kpt #: 359 total cpu time spent up to now is 64.8 secs Computing kpt #: 360 total cpu time spent up to now is 65.0 secs Computing kpt #: 361 total cpu time spent up to now is 65.2 secs Computing kpt #: 362 total cpu time spent up to now is 65.4 secs Computing kpt #: 363 total cpu time spent up to now is 65.5 secs Computing kpt #: 364 total cpu time spent up to now is 65.7 secs ethr = 3.57E-08, avg # of iterations = 11.5 total cpu time spent up to now is 65.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2431 PWs) bands (ev): -5.6286 -5.6286 -4.1478 -4.1478 2.6105 2.6105 5.7764 5.7764 5.9150 5.9150 7.5172 7.5172 8.1082 8.1082 8.2947 8.2947 8.3093 8.3093 8.4428 8.4428 8.5132 8.5132 8.5671 8.5671 8.6365 8.6365 9.1120 9.1120 9.1534 9.1534 9.8955 9.8955 11.7289 11.7289 11.8373 11.8373 k = 0.0100 0.0058-0.0000 ( 2431 PWs) bands (ev): -5.6276 -5.6276 -4.1474 -4.1474 2.6119 2.6119 5.7755 5.7755 5.9141 5.9141 7.5148 7.5148 8.0907 8.0907 8.2945 8.2945 8.2953 8.2953 8.4436 8.4436 8.5003 8.5003 8.5774 8.5774 8.6628 8.6628 9.1124 9.1124 9.1541 9.1541 9.8954 9.8954 11.7239 11.7239 11.8315 11.8315 k = 0.0200 0.0115-0.0000 ( 2427 PWs) bands (ev): -5.6247 -5.6247 -4.1462 -4.1462 2.6160 2.6160 5.7728 5.7728 5.9117 5.9117 7.5075 7.5075 8.0473 8.0473 8.2575 8.2575 8.2787 8.2787 8.4537 8.4537 8.4852 8.4852 8.6032 8.6032 8.7177 8.7177 9.1138 9.1138 9.1565 9.1565 9.8951 9.8951 11.7077 11.7077 11.8162 11.8162 k = 0.0300 0.0173-0.0000 ( 2439 PWs) bands (ev): -5.6197 -5.6197 -4.1442 -4.1442 2.6229 2.6229 5.7680 5.7680 5.9077 5.9077 7.4940 7.4940 7.9912 7.9912 8.2057 8.2057 8.2351 8.2351 8.4794 8.4794 8.4802 8.4802 8.6367 8.6367 8.7799 8.7799 9.1159 9.1159 9.1614 9.1614 9.8944 9.8944 11.6776 11.6776 11.7966 11.7966 k = 0.0400 0.0231-0.0000 ( 2431 PWs) bands (ev): -5.6128 -5.6128 -4.1414 -4.1414 2.6325 2.6325 5.7609 5.7609 5.9026 5.9026 7.4726 7.4726 7.9301 7.9301 8.1458 8.1458 8.1756 8.1756 8.4793 8.4793 8.5155 8.5155 8.6735 8.6735 8.8415 8.8415 9.1189 9.1189 9.1711 9.1711 9.8936 9.8936 11.6327 11.6327 11.7772 11.7772 k = 0.0500 0.0289-0.0000 ( 2431 PWs) bands (ev): -5.6039 -5.6039 -4.1378 -4.1378 2.6449 2.6449 5.7512 5.7512 5.8969 5.8969 7.4402 7.4402 7.8688 7.8688 8.0807 8.0807 8.1100 8.1100 8.4820 8.4820 8.5519 8.5519 8.7122 8.7122 8.8974 8.8974 9.1220 9.1220 9.1890 9.1890 9.8925 9.8925 11.5754 11.5754 11.7587 11.7587 k = 0.0600 0.0346-0.0000 ( 2431 PWs) bands (ev): -5.5930 -5.5930 -4.1335 -4.1335 2.6601 2.6601 5.7383 5.7383 5.8909 5.8909 7.3932 7.3932 7.8113 7.8113 8.0132 8.0132 8.0431 8.0431 8.4864 8.4864 8.5857 8.5857 8.7522 8.7522 8.9428 8.9428 9.1245 9.1245 9.2194 9.2194 9.8911 9.8911 11.5094 11.5094 11.7406 11.7406 k = 0.0700 0.0404-0.0000 ( 2435 PWs) bands (ev): -5.5803 -5.5803 -4.1284 -4.1284 2.6779 2.6779 5.7219 5.7219 5.8850 5.8850 7.3290 7.3290 7.7593 7.7593 7.9462 7.9462 7.9766 7.9766 8.4920 8.4920 8.6155 8.6155 8.7934 8.7934 8.9749 8.9749 9.1263 9.1263 9.2647 9.2647 9.8896 9.8896 11.4376 11.4376 11.7222 11.7222 k = 0.0800 0.0462-0.0000 ( 2431 PWs) bands (ev): -5.5656 -5.5656 -4.1226 -4.1226 2.6985 2.6985 5.7018 5.7018 5.8796 5.8796 7.2475 7.2475 7.7116 7.7116 7.8834 7.8834 7.9112 7.9112 8.4989 8.4989 8.6413 8.6413 8.8352 8.8352 8.9952 8.9952 9.1274 9.1274 9.3233 9.3233 9.8879 9.8879 11.3624 11.3624 11.7033 11.7033 k = 0.0900 0.0520-0.0000 ( 2431 PWs) bands (ev): -5.5490 -5.5490 -4.1161 -4.1161 2.7217 2.7217 5.6779 5.6779 5.8748 5.8748 7.1503 7.1503 7.6635 7.6635 7.8284 7.8284 7.8481 7.8481 8.5067 8.5067 8.6634 8.6634 8.8768 8.8768 9.0070 9.0070 9.1281 9.1281 9.3911 9.3911 9.8858 9.8858 11.2852 11.2852 11.6840 11.6840 k = 0.1000 0.0577-0.0000 ( 2431 PWs) bands (ev): -5.5305 -5.5305 -4.1090 -4.1090 2.7476 2.7476 5.6502 5.6502 5.8707 5.8707 7.0406 7.0406 7.6102 7.6102 7.7755 7.7755 7.7962 7.7962 8.5155 8.5155 8.6827 8.6827 8.9172 8.9172 9.0138 9.0138 9.1285 9.1285 9.4647 9.4647 9.8834 9.8834 11.2070 11.2070 11.6644 11.6644 k = 0.1100 0.0635-0.0000 ( 2427 PWs) bands (ev): -5.5102 -5.5102 -4.1012 -4.1012 2.7762 2.7762 5.6186 5.6186 5.8672 5.8672 6.9212 6.9212 7.5504 7.5504 7.7150 7.7150 7.7649 7.7649 8.5252 8.5252 8.6998 8.6998 8.9547 8.9547 9.0186 9.0186 9.1289 9.1289 9.5416 9.5416 9.8809 9.8809 11.1286 11.1286 11.6449 11.6449 k = 0.1200 0.0693-0.0000 ( 2427 PWs) bands (ev): -5.4881 -5.4881 -4.0928 -4.0928 2.8073 2.8073 5.5834 5.5834 5.8642 5.8642 6.7947 6.7947 7.4861 7.4861 7.6535 7.6535 7.7446 7.7446 8.5357 8.5357 8.7153 8.7153 8.9849 8.9849 9.0264 9.0264 9.1292 9.1292 9.6202 9.6202 9.8783 9.8783 11.0505 11.0505 11.6258 11.6258 k = 0.1300 0.0751-0.0000 ( 2419 PWs) bands (ev): -5.4642 -5.4642 -4.0838 -4.0838 2.8411 2.8411 5.5447 5.5447 5.8616 5.8616 6.6631 6.6631 7.4192 7.4192 7.5926 7.5926 7.7306 7.7306 8.5470 8.5470 8.7297 8.7297 8.9988 8.9988 9.0466 9.0466 9.1299 9.1299 9.6990 9.6990 9.8762 9.8762 10.9731 10.9731 11.6074 11.6074 k = 0.1400 0.0808-0.0000 ( 2421 PWs) bands (ev): -5.4386 -5.4386 -4.0743 -4.0743 2.8774 2.8774 5.5025 5.5025 5.8593 5.8593 6.5281 6.5281 7.3514 7.3514 7.5327 7.5327 7.7203 7.7203 8.5590 8.5590 8.7433 8.7433 9.0006 9.0006 9.0742 9.0742 9.1313 9.1313 9.7752 9.7752 9.8765 9.8765 10.8968 10.8968 11.5901 11.5901 k = 0.1500 0.0866-0.0000 ( 2427 PWs) bands (ev): -5.4113 -5.4113 -4.0643 -4.0643 2.9162 2.9162 5.4567 5.4567 5.8573 5.8573 6.3910 6.3910 7.2834 7.2834 7.4739 7.4739 7.7121 7.7121 8.5716 8.5716 8.7564 8.7564 8.9985 8.9985 9.0994 9.0994 9.1354 9.1354 9.8338 9.8338 9.8939 9.8939 10.8217 10.8217 11.5740 11.5740 k = 0.1600 0.0924-0.0000 ( 2427 PWs) bands (ev): -5.3824 -5.3824 -4.0539 -4.0539 2.9575 2.9575 5.4073 5.4073 5.8554 5.8554 6.2534 6.2534 7.2158 7.2158 7.4163 7.4163 7.7055 7.7055 8.5849 8.5849 8.7693 8.7693 8.9947 8.9947 9.1150 9.1150 9.1473 9.1473 9.8475 9.8475 9.9551 9.9551 10.7482 10.7482 11.5596 11.5596 k = 0.1700 0.0981-0.0000 ( 2423 PWs) bands (ev): -5.3518 -5.3518 -4.0431 -4.0431 3.0012 3.0012 5.3539 5.3539 5.8536 5.8536 6.1164 6.1164 7.1489 7.1489 7.3600 7.3600 7.6999 7.6999 8.5987 8.5987 8.7822 8.7822 8.9901 8.9901 9.1206 9.1206 9.1667 9.1667 9.8458 9.8458 10.0301 10.0301 10.6764 10.6764 11.5469 11.5469 k = 0.1800 0.1039-0.0000 ( 2421 PWs) bands (ev): -5.3197 -5.3197 -4.0319 -4.0319 3.0473 3.0473 5.2961 5.2961 5.8518 5.8518 5.9815 5.9815 7.0827 7.0827 7.3051 7.3051 7.6947 7.6947 8.6130 8.6130 8.7951 8.7951 8.9848 8.9848 9.1228 9.1228 9.1867 9.1867 9.8411 9.8411 10.1064 10.1064 10.6065 10.6065 11.5363 11.5363 k = 0.1900 0.1097-0.0000 ( 2423 PWs) bands (ev): -5.2862 -5.2862 -4.0206 -4.0206 3.0958 3.0958 5.2332 5.2332 5.8496 5.8496 5.8506 5.8506 7.0175 7.0175 7.2515 7.2515 7.6898 7.6898 8.6276 8.6276 8.8080 8.8080 8.9790 8.9790 9.1240 9.1240 9.2048 9.2048 9.8349 9.8349 10.1817 10.1817 10.5387 10.5387 11.5277 11.5277 k = 0.2000 0.1155-0.0000 ( 2419 PWs) bands (ev): -5.2512 -5.2512 -4.0090 -4.0090 3.1465 3.1465 5.1641 5.1641 5.7243 5.7243 5.8482 5.8482 6.9533 6.9533 7.1994 7.1994 7.6851 7.6851 8.6425 8.6425 8.8211 8.8211 8.9731 8.9731 9.1252 9.1252 9.2202 9.2202 9.8276 9.8276 10.2550 10.2550 10.4734 10.4734 11.5214 11.5214 k = 0.2100 0.1212-0.0000 ( 2419 PWs) bands (ev): -5.2149 -5.2149 -3.9973 -3.9973 3.1994 3.1994 5.0877 5.0877 5.6056 5.6056 5.8463 5.8463 6.8900 6.8900 7.1487 7.1487 7.6801 7.6801 8.6575 8.6575 8.8341 8.8341 8.9670 8.9670 9.1263 9.1263 9.2329 9.2329 9.8195 9.8195 10.3237 10.3237 10.4129 10.4129 11.5172 11.5172 k = 0.2200 0.1270-0.0000 ( 2415 PWs) bands (ev): -5.1772 -5.1772 -3.9855 -3.9855 3.2545 3.2545 5.0029 5.0029 5.4958 5.4958 5.8443 5.8443 6.8278 6.8278 7.0997 7.0997 7.6750 7.6750 8.6728 8.6728 8.8471 8.8471 8.9610 8.9610 9.1277 9.1277 9.2427 9.2427 9.8106 9.8106 10.3389 10.3389 10.4058 10.4058 11.5153 11.5153 k = 0.2300 0.1328-0.0000 ( 2419 PWs) bands (ev): -5.1384 -5.1384 -3.9737 -3.9737 3.3116 3.3116 4.9092 4.9092 5.3960 5.3960 5.8421 5.8421 6.7667 6.7667 7.0523 7.0523 7.6696 7.6696 8.6879 8.6879 8.8594 8.8594 8.9555 8.9555 9.1294 9.1294 9.2497 9.2497 9.8007 9.8007 10.2849 10.2849 10.4673 10.4673 11.5154 11.5154 k = 0.2400 0.1386-0.0000 ( 2419 PWs) bands (ev): -5.0985 -5.0985 -3.9620 -3.9620 3.3707 3.3707 4.8073 4.8073 5.3062 5.3062 5.8399 5.8399 6.7065 6.7065 7.0065 7.0065 7.6638 7.6638 8.7028 8.7028 8.8708 8.8708 8.9510 8.9510 9.1314 9.1314 9.2542 9.2542 9.7899 9.7899 10.2298 10.2298 10.5295 10.5295 11.5175 11.5175 k = 0.2500 0.1443-0.0000 ( 2411 PWs) bands (ev): -5.0576 -5.0576 -3.9506 -3.9506 3.4317 3.4317 4.6985 4.6985 5.2254 5.2254 5.8374 5.8374 6.6474 6.6474 6.9624 6.9624 7.6577 7.6577 8.7175 8.7175 8.8802 8.8802 8.9486 8.9486 9.1339 9.1339 9.2564 9.2564 9.7781 9.7781 10.1769 10.1769 10.5887 10.5887 11.5215 11.5215 k = 0.2600 0.1501-0.0000 ( 2415 PWs) bands (ev): -5.0157 -5.0157 -3.9393 -3.9393 3.4944 3.4944 4.5851 4.5851 5.1522 5.1522 5.8348 5.8348 6.5893 6.5893 6.9201 6.9201 7.6511 7.6511 8.7317 8.7317 8.8862 8.8862 8.9493 8.9493 9.1367 9.1367 9.2563 9.2563 9.7654 9.7654 10.1267 10.1267 10.6440 10.6440 11.5272 11.5272 k = 0.2700 0.1559-0.0000 ( 2419 PWs) bands (ev): -4.9730 -4.9730 -3.9285 -3.9285 3.5588 3.5588 4.4689 4.4689 5.0849 5.0849 5.8319 5.8319 6.5321 6.5321 6.8796 6.8796 7.6440 7.6440 8.7452 8.7452 8.8878 8.8878 8.9542 8.9542 9.1401 9.1401 9.2543 9.2543 9.7515 9.7515 10.0795 10.0795 10.6950 10.6950 11.5344 11.5344 k = 0.2800 0.1617-0.0000 ( 2415 PWs) bands (ev): -4.9296 -4.9296 -3.9180 -3.9180 3.6245 3.6245 4.3519 4.3519 5.0225 5.0225 5.8289 5.8289 6.4759 6.4759 6.8409 6.8409 7.6365 7.6365 8.7580 8.7580 8.8858 8.8858 8.9627 8.9627 9.1440 9.1440 9.2507 9.2507 9.7365 9.7365 10.0356 10.0356 10.7414 10.7414 11.5429 11.5429 k = 0.2900 0.1674-0.0000 ( 2423 PWs) bands (ev): -4.8856 -4.8856 -3.9081 -3.9081 3.6914 3.6914 4.2356 4.2356 4.9639 4.9639 5.8255 5.8255 6.4204 6.4204 6.8039 6.8039 7.6286 7.6286 8.7697 8.7697 8.8815 8.8815 8.9733 8.9733 9.1484 9.1484 9.2456 9.2456 9.7205 9.7205 9.9947 9.9947 10.7829 10.7829 11.5524 11.5524 k = 0.3000 0.1732-0.0000 ( 2425 PWs) bands (ev): -4.8411 -4.8411 -3.8989 -3.8989 3.7585 3.7585 4.1217 4.1217 4.9085 4.9085 5.8220 5.8220 6.3658 6.3658 6.7689 6.7689 7.6203 7.6203 8.7800 8.7800 8.8761 8.8761 8.9848 8.9848 9.1533 9.1533 9.2394 9.2394 9.7033 9.7033 9.9573 9.9573 10.8193 10.8193 11.5628 11.5628 k = 0.3100 0.1790-0.0000 ( 2419 PWs) bands (ev): -4.7962 -4.7962 -3.8904 -3.8904 3.8226 3.8226 4.0143 4.0143 4.8561 4.8561 5.8183 5.8183 6.3119 6.3119 6.7358 6.7358 7.6116 7.6116 8.7886 8.7886 8.8708 8.8708 8.9967 8.9967 9.1587 9.1587 9.2325 9.2325 9.6851 9.6851 9.9234 9.9234 10.8506 10.8506 11.5739 11.5739 k = 0.3200 0.1848-0.0000 ( 2419 PWs) bands (ev): -4.7512 -4.7512 -3.8827 -3.8827 3.8499 3.8499 3.9476 3.9476 4.8063 4.8063 5.8144 5.8144 6.2587 6.2587 6.7046 6.7046 7.6026 7.6026 8.7947 8.7947 8.8663 8.8663 9.0082 9.0082 9.1642 9.1642 9.2251 9.2251 9.6659 9.6659 9.8928 9.8928 10.8767 10.8767 11.5855 11.5855 k = 0.3300 0.1905-0.0000 ( 2423 PWs) bands (ev): -4.7060 -4.7060 -3.8759 -3.8759 3.7717 3.7717 3.9909 3.9909 4.7591 4.7591 5.8103 5.8103 6.2060 6.2060 6.6753 6.6753 7.5933 7.5933 8.7975 8.7975 8.8634 8.8634 9.0191 9.0191 9.1697 9.1697 9.2178 9.2178 9.6459 9.6459 9.8656 9.8656 10.8977 10.8977 11.5974 11.5974 k = 0.3400 0.1963-0.0000 ( 2425 PWs) bands (ev): -4.6610 -4.6610 -3.8702 -3.8702 3.6730 3.6730 4.0591 4.0591 4.7145 4.7145 5.8059 5.8059 6.1538 6.1538 6.6478 6.6478 7.5838 7.5838 8.7968 8.7968 8.8629 8.8629 9.0293 9.0293 9.1742 9.1742 9.2116 9.2116 9.6250 9.6250 9.8418 9.8418 10.9139 10.9139 11.6095 11.6095 k = 0.3500 0.2021-0.0000 ( 2421 PWs) bands (ev): -4.6161 -4.6161 -3.8656 -3.8656 3.5755 3.5755 4.1308 4.1308 4.6726 4.6726 5.8013 5.8013 6.1020 6.1020 6.6223 6.6223 7.5743 7.5743 8.7927 8.7927 8.8644 8.8644 9.0383 9.0383 9.1764 9.1764 9.2082 9.2082 9.6038 9.6038 9.8212 9.8212 10.9255 10.9255 11.6215 11.6215 k = 0.3600 0.2078-0.0000 ( 2421 PWs) bands (ev): -4.5717 -4.5717 -3.8622 -3.8622 3.4817 3.4817 4.2034 4.2034 4.6338 4.6338 5.7964 5.7964 6.0506 6.0506 6.5987 6.5987 7.5647 7.5647 8.7861 8.7861 8.8673 8.8673 9.0462 9.0462 9.1745 9.1745 9.2091 9.2091 9.5824 9.5824 9.8037 9.8037 10.9331 10.9331 11.6334 11.6334 k = 0.3700 0.2136-0.0000 ( 2423 PWs) bands (ev): -4.5278 -4.5278 -3.8602 -3.8602 3.3925 3.3925 4.2754 4.2754 4.5987 4.5987 5.7911 5.7911 5.9996 5.9996 6.5769 6.5769 7.5551 7.5551 8.7777 8.7777 8.8707 8.8707 9.0527 9.0527 9.1696 9.1696 9.2135 9.2135 9.5609 9.5609 9.7891 9.7891 10.9370 10.9370 11.6450 11.6450 k = 0.3800 0.2194-0.0000 ( 2423 PWs) bands (ev): -4.4846 -4.4846 -3.8595 -3.8595 3.3085 3.3085 4.3447 4.3447 4.5692 4.5692 5.7852 5.7852 5.9492 5.9492 6.5569 6.5569 7.5457 7.5457 8.7683 8.7683 8.8743 8.8743 9.0579 9.0579 9.1634 9.1634 9.2198 9.2198 9.5396 9.5396 9.7771 9.7771 10.9380 10.9380 11.6562 11.6562 k = 0.3900 0.2252-0.0000 ( 2419 PWs) bands (ev): -4.4424 -4.4424 -3.8602 -3.8602 3.2300 3.2300 4.4048 4.4048 4.5518 4.5518 5.7778 5.7778 5.9000 5.9000 6.5387 6.5387 7.5367 7.5367 8.7582 8.7582 8.8778 8.8778 9.0616 9.0616 9.1571 9.1571 9.2268 9.2268 9.5189 9.5189 9.7677 9.7677 10.9364 10.9364 11.6669 11.6669 k = 0.4000 0.2309-0.0000 ( 2419 PWs) bands (ev): -4.4013 -4.4013 -3.8624 -3.8624 3.1572 3.1572 4.4364 4.4364 4.5653 4.5653 5.7668 5.7668 5.8541 5.8541 6.5223 6.5223 7.5280 7.5280 8.7477 8.7477 8.8810 8.8810 9.0640 9.0640 9.1513 9.1513 9.2339 9.2339 9.4989 9.4989 9.7604 9.7604 10.9330 10.9330 11.6769 11.6769 k = 0.4100 0.2367-0.0000 ( 2415 PWs) bands (ev): -4.3616 -4.3616 -3.8662 -3.8662 3.0905 3.0905 4.4329 4.4329 4.6163 4.6163 5.7459 5.7459 5.8178 5.8178 6.5076 6.5076 7.5198 7.5198 8.7371 8.7371 8.8838 8.8838 9.0651 9.0651 9.1463 9.1463 9.2409 9.2409 9.4801 9.4801 9.7551 9.7551 10.9283 10.9283 11.6863 11.6863 k = 0.4200 0.2425-0.0000 ( 2421 PWs) bands (ev): -4.3234 -4.3234 -3.8714 -3.8714 3.0302 3.0302 4.4165 4.4165 4.6825 4.6825 5.7088 5.7088 5.7971 5.7971 6.4946 6.4946 7.5122 7.5122 8.7267 8.7267 8.8862 8.8862 9.0650 9.0650 9.1419 9.1419 9.2474 9.2474 9.4625 9.4625 9.7513 9.7513 10.9227 10.9227 11.6949 11.6949 k = 0.4300 0.2483-0.0000 ( 2416 PWs) bands (ev): -4.2872 -4.2872 -3.8780 -3.8780 2.9764 2.9764 4.3981 4.3981 4.7528 4.7528 5.6609 5.6609 5.7867 5.7867 6.4832 6.4832 7.5052 7.5052 8.7168 8.7168 8.8882 8.8882 9.0642 9.0642 9.1383 9.1383 9.2535 9.2535 9.4466 9.4466 9.7489 9.7489 10.9168 10.9168 11.7027 11.7027 k = 0.4400 0.2540-0.0000 ( 2416 PWs) bands (ev): -4.2532 -4.2532 -3.8859 -3.8859 2.9293 2.9293 4.3808 4.3808 4.8241 4.8241 5.6082 5.6082 5.7805 5.7805 6.4734 6.4734 7.4990 7.4990 8.7074 8.7074 8.8899 8.8899 9.0627 9.0627 9.1354 9.1354 9.2589 9.2589 9.4324 9.4324 9.7476 9.7476 10.9109 10.9109 11.7095 11.7095 k = 0.4500 0.2598-0.0000 ( 2420 PWs) bands (ev): -4.2220 -4.2220 -3.8947 -3.8947 2.8892 2.8892 4.3654 4.3654 4.8951 4.8951 5.5530 5.5530 5.7761 5.7761 6.4652 6.4652 7.4936 7.4936 8.6990 8.6990 8.8913 8.8913 9.0610 9.0610 9.1331 9.1331 9.2634 9.2634 9.4203 9.4203 9.7469 9.7469 10.9053 10.9053 11.7153 11.7153 k = 0.4600 0.2656-0.0000 ( 2420 PWs) bands (ev): -4.1940 -4.1940 -3.9042 -3.9042 2.8561 2.8561 4.3526 4.3526 4.9652 4.9652 5.4961 5.4961 5.7729 5.7729 6.4586 6.4586 7.4891 7.4891 8.6918 8.6918 8.8924 8.8924 9.0593 9.0593 9.1313 9.1313 9.2671 9.2671 9.4103 9.4103 9.7467 9.7467 10.9005 10.9005 11.7202 11.7202 k = 0.4700 0.2714-0.0000 ( 2416 PWs) bands (ev): -4.1701 -4.1701 -3.9135 -3.9135 2.8303 2.8303 4.3424 4.3424 5.0337 5.0337 5.4380 5.4380 5.7706 5.7706 6.4534 6.4534 7.4855 7.4855 8.6859 8.6859 8.8932 8.8932 9.0578 9.0578 9.1300 9.1300 9.2700 9.2700 9.4025 9.4025 9.7468 9.7468 10.8965 10.8965 11.7241 11.7241 k = 0.4800 0.2771-0.0000 ( 2416 PWs) bands (ev): -4.1514 -4.1514 -3.9216 -3.9216 2.8118 2.8118 4.3351 4.3351 5.0996 5.0996 5.3798 5.3798 5.7690 5.7690 6.4498 6.4498 7.4830 7.4830 8.6815 8.6815 8.8937 8.8937 9.0566 9.0566 9.1290 9.1290 9.2720 9.2720 9.3969 9.3969 9.7470 9.7470 10.8936 10.8936 11.7268 11.7268 k = 0.4900 0.2829-0.0000 ( 2416 PWs) bands (ev): -4.1394 -4.1394 -3.9273 -3.9273 2.8006 2.8006 4.3307 4.3307 5.1593 5.1593 5.3247 5.3247 5.7680 5.7680 6.4476 6.4476 7.4814 7.4814 8.6788 8.6788 8.8941 8.8941 9.0558 9.0558 9.1285 9.1285 9.2732 9.2732 9.3936 9.3936 9.7472 9.7472 10.8917 10.8917 11.7285 11.7285 k = 0.5000 0.2887-0.0000 ( 2424 PWs) bands (ev): -4.1352 -4.1352 -3.9294 -3.9294 2.7969 2.7969 4.3292 4.3292 5.1920 5.1920 5.2934 5.2934 5.7677 5.7677 6.4469 6.4469 7.4809 7.4809 8.6778 8.6778 8.8942 8.8942 9.0554 9.0554 9.1282 9.1282 9.2736 9.2736 9.3925 9.3925 9.7472 9.7472 10.8911 10.8911 11.7290 11.7290 k = 0.5000 0.2887-0.0000 ( 2424 PWs) bands (ev): -4.1352 -4.1352 -3.9294 -3.9294 2.7969 2.7969 4.3292 4.3292 5.1920 5.1920 5.2934 5.2934 5.7677 5.7677 6.4469 6.4469 7.4809 7.4809 8.6778 8.6778 8.8942 8.8942 9.0554 9.0554 9.1282 9.1282 9.2736 9.2736 9.3925 9.3925 9.7472 9.7472 10.8911 10.8911 11.7290 11.7290 k = 0.4943 0.2986-0.0000 ( 2422 PWs) bands (ev): -4.1348 -4.1348 -3.9291 -3.9291 2.7978 2.7978 4.3293 4.3293 5.1922 5.1922 5.2940 5.2940 5.7670 5.7670 6.4340 6.4340 7.4903 7.4903 8.6781 8.6781 8.8948 8.8948 9.0553 9.0553 9.1283 9.1283 9.2737 9.2737 9.3923 9.3923 9.7485 9.7485 10.8903 10.8903 11.7171 11.7171 k = 0.4885 0.3086-0.0000 ( 2410 PWs) bands (ev): -4.1336 -4.1336 -3.9283 -3.9283 2.8006 2.8006 4.3298 4.3298 5.1928 5.1928 5.2959 5.2959 5.7648 5.7648 6.3970 6.3970 7.5172 7.5172 8.6795 8.6795 8.8967 8.8967 9.0550 9.0550 9.1284 9.1284 9.2742 9.2742 9.3916 9.3916 9.7524 9.7524 10.8878 10.8878 11.6828 11.6828 k = 0.4828 0.3185-0.0000 ( 2412 PWs) bands (ev): -4.1316 -4.1316 -3.9268 -3.9268 2.8052 2.8052 4.3307 4.3307 5.1937 5.1937 5.2990 5.2990 5.7613 5.7613 6.3397 6.3397 7.5577 7.5577 8.6814 8.6814 8.8998 8.8998 9.0543 9.0543 9.1284 9.1284 9.2749 9.2749 9.3904 9.3904 9.7587 9.7587 10.8836 10.8836 11.6292 11.6292 k = 0.4770 0.3285-0.0000 ( 2412 PWs) bands (ev): -4.1289 -4.1289 -3.9249 -3.9249 2.8117 2.8117 4.3318 4.3318 5.1949 5.1949 5.3032 5.3032 5.7563 5.7563 6.2664 6.2664 7.6076 7.6076 8.6841 8.6841 8.9040 8.9040 9.0534 9.0534 9.1284 9.1284 9.2760 9.2760 9.3888 9.3888 9.7676 9.7676 10.8775 10.8775 11.5607 11.5607 k = 0.4713 0.3384-0.0000 ( 2406 PWs) bands (ev): -4.1254 -4.1254 -3.9223 -3.9223 2.8199 2.8199 4.3332 4.3332 5.1965 5.1965 5.3085 5.3085 5.7500 5.7500 6.1814 6.1814 7.6632 7.6632 8.6875 8.6875 8.9092 8.9092 9.0520 9.0520 9.1283 9.1283 9.2777 9.2777 9.3867 9.3867 9.7788 9.7788 10.8696 10.8696 11.4816 11.4816 k = 0.4655 0.3484-0.0000 ( 2418 PWs) bands (ev): -4.1211 -4.1211 -3.9194 -3.9194 2.8299 2.8299 4.3349 4.3349 5.1983 5.1983 5.3148 5.3148 5.7422 5.7422 6.0880 6.0880 7.7213 7.7213 8.6917 8.6917 8.9151 8.9151 9.0503 9.0503 9.1280 9.1280 9.2798 9.2798 9.3842 9.3842 9.7923 9.7923 10.8596 10.8596 11.3956 11.3956 k = 0.4598 0.3584-0.0000 ( 2412 PWs) bands (ev): -4.1161 -4.1161 -3.9159 -3.9159 2.8416 2.8416 4.3368 4.3368 5.2004 5.2004 5.3221 5.3221 5.7332 5.7332 5.9889 5.9889 7.7801 7.7801 8.6966 8.6966 8.9218 8.9218 9.0482 9.0482 9.1274 9.1274 9.2830 9.2830 9.3813 9.3813 9.8078 9.8078 10.8477 10.8477 11.3058 11.3058 k = 0.4540 0.3683-0.0000 ( 2412 PWs) bands (ev): -4.1104 -4.1104 -3.9121 -3.9121 2.8549 2.8549 4.3389 4.3389 5.2026 5.2026 5.3303 5.3303 5.7226 5.7226 5.8863 5.8863 7.8378 7.8378 8.7022 8.7022 8.9288 8.9288 9.0457 9.0457 9.1264 9.1264 9.2871 9.2871 9.3781 9.3781 9.8252 9.8252 10.8336 10.8336 11.2144 11.2144 k = 0.4483 0.3783-0.0000 ( 2412 PWs) bands (ev): -4.1040 -4.1040 -3.9079 -3.9079 2.8698 2.8698 4.3412 4.3412 5.2048 5.2048 5.3392 5.3392 5.7099 5.7099 5.7828 5.7828 7.8936 7.8936 8.7086 8.7086 8.9358 8.9358 9.0428 9.0428 9.1249 9.1249 9.2922 9.2922 9.3746 9.3746 9.8443 9.8443 10.8171 10.8171 11.1232 11.1232 k = 0.4425 0.3882-0.0000 ( 2408 PWs) bands (ev): -4.0970 -4.0970 -3.9035 -3.9035 2.8862 2.8862 4.3436 4.3436 5.2066 5.2066 5.3487 5.3487 5.6686 5.6686 5.7064 5.7064 7.9470 7.9470 8.7156 8.7156 8.9426 8.9426 9.0395 9.0395 9.1229 9.1229 9.2985 9.2985 9.3714 9.3714 9.8647 9.8647 10.7982 10.7982 11.0338 11.0338 k = 0.4368 0.3982-0.0000 ( 2402 PWs) bands (ev): -4.0893 -4.0893 -3.8988 -3.8988 2.9040 2.9040 4.3461 4.3461 5.2073 5.2073 5.3585 5.3585 5.5690 5.5690 5.6888 5.6888 7.9974 7.9974 8.7234 8.7234 8.9489 8.9489 9.0359 9.0359 9.1202 9.1202 9.3056 9.3056 9.3691 9.3691 9.8860 9.8860 10.7765 10.7765 10.9471 10.9471 k = 0.4310 0.4081-0.0000 ( 2406 PWs) bands (ev): -4.0810 -4.0810 -3.8940 -3.8940 2.9231 2.9231 4.3485 4.3485 5.2048 5.2048 5.3682 5.3682 5.4703 5.4703 5.6742 5.6742 8.0449 8.0449 8.7315 8.7315 8.9542 8.9542 9.0321 9.0321 9.1168 9.1168 9.3123 9.3123 9.3687 9.3687 9.9081 9.9081 10.7519 10.7519 10.8638 10.8638 k = 0.4253 0.4181-0.0000 ( 2406 PWs) bands (ev): -4.0722 -4.0722 -3.8892 -3.8892 2.9432 2.9432 4.3508 4.3508 5.1937 5.1937 5.3701 5.3701 5.3898 5.3898 5.6595 5.6595 8.0892 8.0892 8.7404 8.7404 8.9582 8.9582 9.0281 9.0281 9.1128 9.1128 9.3169 9.3169 9.3725 9.3725 9.9305 9.9305 10.7242 10.7242 10.7848 10.7848 k = 0.4195 0.4280-0.0000 ( 2406 PWs) bands (ev): -4.0628 -4.0628 -3.8844 -3.8844 2.9643 2.9643 4.3530 4.3530 5.1594 5.1594 5.3159 5.3159 5.3908 5.3908 5.6445 5.6445 8.1305 8.1305 8.7498 8.7498 8.9609 8.9609 9.0242 9.0242 9.1082 9.1082 9.3175 9.3175 9.3825 9.3825 9.9529 9.9529 10.6925 10.6925 10.7110 10.7110 k = 0.4138 0.4380-0.0000 ( 2412 PWs) bands (ev): -4.0530 -4.0530 -3.8797 -3.8797 2.9861 2.9861 4.3548 4.3548 5.0928 5.0928 5.2889 5.2889 5.3999 5.3999 5.6295 5.6295 8.1689 8.1689 8.7598 8.7598 8.9617 8.9617 9.0204 9.0204 9.1030 9.1030 9.3143 9.3143 9.3986 9.3986 9.9750 9.9750 10.6383 10.6383 10.6613 10.6613 k = 0.4080 0.4479-0.0000 ( 2416 PWs) bands (ev): -4.0427 -4.0427 -3.8753 -3.8753 3.0085 3.0085 4.3562 4.3562 5.0098 5.0098 5.2822 5.2822 5.4087 5.4087 5.6148 5.6148 8.2044 8.2044 8.7702 8.7702 8.9608 8.9608 9.0167 9.0167 9.0972 9.0972 9.3086 9.3086 9.4197 9.4197 9.9966 9.9966 10.5740 10.5740 10.6234 10.6234 k = 0.4023 0.4579-0.0000 ( 2418 PWs) bands (ev): -4.0321 -4.0321 -3.8713 -3.8713 3.0311 3.0311 4.3570 4.3570 4.9237 4.9237 5.2834 5.2834 5.4163 5.4163 5.6007 5.6007 8.2371 8.2371 8.7809 8.7809 8.9584 8.9584 9.0132 9.0132 9.0910 9.0910 9.3013 9.3013 9.4450 9.4450 10.0174 10.0174 10.5143 10.5143 10.5828 10.5828 k = 0.3966 0.4679-0.0000 ( 2422 PWs) bands (ev): -4.0211 -4.0211 -3.8677 -3.8677 3.0536 3.0536 4.3569 4.3569 4.8398 4.8398 5.2880 5.2880 5.4226 5.4226 5.5876 5.5876 8.2673 8.2673 8.7920 8.7920 8.9547 8.9547 9.0099 9.0099 9.0845 9.0845 9.2929 9.2929 9.4736 9.4736 10.0372 10.0372 10.4596 10.4596 10.5391 10.5391 k = 0.3908 0.4778-0.0000 ( 2422 PWs) bands (ev): -4.0098 -4.0098 -3.8647 -3.8647 3.0757 3.0757 4.3559 4.3559 4.7605 4.7605 5.2944 5.2944 5.4270 5.4270 5.5759 5.5759 8.2950 8.2950 8.8034 8.8034 8.9500 8.9500 9.0066 9.0066 9.0779 9.0779 9.2837 9.2837 9.5051 9.5051 10.0559 10.0559 10.4101 10.4101 10.4925 10.4925 k = 0.3851 0.4878-0.0000 ( 2416 PWs) bands (ev): -3.9983 -3.9983 -3.8624 -3.8624 3.0970 3.0970 4.3534 4.3534 4.6876 4.6876 5.3020 5.3020 5.4296 5.4296 5.5657 5.5657 8.3203 8.3203 8.8148 8.8148 8.9446 8.9446 9.0033 9.0033 9.0712 9.0712 9.2740 9.2740 9.5396 9.5396 10.0733 10.0733 10.3657 10.3657 10.4433 10.4433 k = 0.3793 0.4977-0.0000 ( 2420 PWs) bands (ev): -3.9866 -3.9866 -3.8610 -3.8610 3.1170 3.1170 4.3491 4.3491 4.6222 4.6222 5.3102 5.3102 5.4303 5.4303 5.5572 5.5572 8.3430 8.3430 8.8261 8.8261 8.9388 8.9388 8.9999 8.9999 9.0644 9.0644 9.2640 9.2640 9.5766 9.5766 10.0894 10.0894 10.3261 10.3261 10.3920 10.3920 k = 0.3736 0.5077-0.0000 ( 2422 PWs) bands (ev): -3.9749 -3.9749 -3.8605 -3.8605 3.1354 3.1354 4.3424 4.3424 4.5659 4.5659 5.3188 5.3188 5.4296 5.4296 5.5500 5.5500 8.3633 8.3633 8.8371 8.8371 8.9330 8.9330 8.9966 8.9966 9.0580 9.0580 9.2539 9.2539 9.6159 9.6159 10.1041 10.1041 10.2908 10.2908 10.3393 10.3393 k = 0.3678 0.5176-0.0000 ( 2418 PWs) bands (ev): -3.9630 -3.9630 -3.8611 -3.8611 3.1516 3.1516 4.3329 4.3329 4.5197 4.5197 5.3273 5.3273 5.4283 5.4283 5.5437 5.5437 8.3812 8.3812 8.8475 8.8475 8.9275 8.9275 8.9936 8.9936 9.0519 9.0519 9.2440 9.2440 9.6573 9.6573 10.1173 10.1173 10.2583 10.2583 10.2874 10.2874 k = 0.3621 0.5276-0.0000 ( 2418 PWs) bands (ev): -3.9512 -3.9512 -3.8629 -3.8629 3.1652 3.1652 4.3207 4.3207 4.4843 4.4843 5.3353 5.3353 5.4275 5.4275 5.5375 5.5375 8.3965 8.3965 8.8568 8.8568 8.9227 8.9227 8.9907 8.9907 9.0464 9.0464 9.2344 9.2344 9.7005 9.7005 10.1290 10.1290 10.2192 10.2192 10.2459 10.2459 k = 0.3563 0.5375-0.0000 ( 2422 PWs) bands (ev): -3.9395 -3.9395 -3.8661 -3.8661 3.1761 3.1761 4.3069 4.3069 4.4588 4.4588 5.3423 5.3423 5.4279 5.4279 5.5310 5.5310 8.4092 8.4092 8.8646 8.8646 8.9187 8.9187 8.9883 8.9883 9.0415 9.0415 9.2256 9.2256 9.7453 9.7453 10.1392 10.1392 10.1680 10.1680 10.2210 10.2210 k = 0.3506 0.5475-0.0000 ( 2422 PWs) bands (ev): -3.9279 -3.9279 -3.8707 -3.8707 3.1840 3.1840 4.2938 4.2938 4.4416 4.4416 5.3479 5.3479 5.4304 5.4304 5.5239 5.5239 8.4192 8.4192 8.8704 8.8704 8.9161 8.9161 8.9865 8.9865 9.0375 9.0375 9.2179 9.2179 9.7911 9.7911 10.1142 10.1142 10.1481 10.1481 10.2034 10.2034 k = 0.3448 0.5574-0.0000 ( 2414 PWs) bands (ev): -3.9166 -3.9166 -3.8769 -3.8769 3.1891 3.1891 4.2836 4.2836 4.4304 4.4304 5.3519 5.3519 5.4348 5.4348 5.5163 5.5163 8.4265 8.4265 8.8740 8.8740 8.9148 8.9148 8.9854 8.9854 9.0346 9.0346 9.2119 9.2119 9.8370 9.8370 10.0624 10.0624 10.1548 10.1548 10.1909 10.1909 k = 0.3391 0.5674-0.0000 ( 2408 PWs) bands (ev): -3.9055 -3.9055 -3.8847 -3.8847 3.1918 3.1918 4.2774 4.2774 4.4240 4.4240 5.3544 5.3544 5.4396 5.4396 5.5095 5.5095 8.4308 8.4308 8.8757 8.8757 8.9145 8.9145 8.9849 8.9849 9.0328 9.0328 9.2080 9.2080 9.8800 9.8800 10.0156 10.0156 10.1591 10.1591 10.1833 10.1833 k = 0.3333 0.5774-0.0000 ( 2406 PWs) bands (ev): -3.8965 -3.8965 -3.8926 -3.8926 3.1925 3.1925 4.2755 4.2755 4.4218 4.4218 5.3553 5.3553 5.4420 5.4420 5.5064 5.5064 8.4323 8.4323 8.8761 8.8761 8.9145 8.9145 8.9848 8.9848 9.0322 9.0322 9.2066 9.2066 9.9034 9.9034 9.9909 9.9909 10.1603 10.1603 10.1811 10.1811 k = 0.3333 0.5774-0.0000 ( 2406 PWs) bands (ev): -3.8965 -3.8965 -3.8926 -3.8926 3.1925 3.1925 4.2755 4.2755 4.4218 4.4218 5.3553 5.3553 5.4420 5.4420 5.5064 5.5064 8.4323 8.4323 8.8761 8.8761 8.9145 8.9145 8.9848 8.9848 9.0322 9.0322 9.2066 9.2066 9.9034 9.9034 9.9909 9.9909 10.1603 10.1603 10.1811 10.1811 k = 0.3276 0.5674-0.0000 ( 2412 PWs) bands (ev): -3.9063 -3.9063 -3.8840 -3.8840 3.1921 3.1921 4.2770 4.2770 4.4242 4.4242 5.3539 5.3539 5.4393 5.4393 5.5103 5.5103 8.4309 8.4309 8.8758 8.8758 8.9144 8.9144 8.9848 8.9848 9.0328 9.0328 9.2081 9.2081 9.8803 9.8803 10.0153 10.0153 10.1599 10.1599 10.1824 10.1824 k = 0.3218 0.5574-0.0000 ( 2414 PWs) bands (ev): -3.9197 -3.9197 -3.8742 -3.8742 3.1913 3.1913 4.2805 4.2805 4.4320 4.4320 5.3479 5.3479 5.4338 5.4338 5.5211 5.5211 8.4266 8.4266 8.8753 8.8753 8.9140 8.9140 8.9848 8.9848 9.0347 9.0347 9.2126 9.2126 9.8388 9.8388 10.0609 10.0609 10.1603 10.1603 10.1850 10.1850 k = 0.3161 0.5475-0.0000 ( 2414 PWs) bands (ev): -3.9351 -3.9351 -3.8648 -3.8648 3.1910 3.1910 4.2845 4.2845 4.4461 4.4461 5.3343 5.3343 5.4307 5.4307 5.5366 5.5366 8.4196 8.4196 8.8746 8.8746 8.9134 8.9134 8.9848 8.9848 9.0379 9.0379 9.2201 9.2201 9.7952 9.7952 10.1110 10.1110 10.1623 10.1623 10.1881 10.1881 k = 0.3103 0.5375-0.0000 ( 2414 PWs) bands (ev): -3.9526 -3.9526 -3.8560 -3.8560 3.1922 3.1922 4.2878 4.2878 4.4669 4.4669 5.3115 5.3115 5.4330 5.4330 5.5552 5.5552 8.4100 8.4100 8.8738 8.8738 8.9128 8.9128 8.9850 8.9850 9.0423 9.0423 9.2302 9.2302 9.7527 9.7527 10.1609 10.1609 10.1662 10.1662 10.1929 10.1929 k = 0.3046 0.5276-0.0000 ( 2422 PWs) bands (ev): -3.9721 -3.9721 -3.8479 -3.8479 3.1955 3.1955 4.2901 4.2901 4.4943 4.4943 5.2808 5.2808 5.4406 5.4406 5.5760 5.5760 8.3981 8.3981 8.8726 8.8726 8.9121 8.9121 8.9856 8.9856 9.0477 9.0477 9.2426 9.2426 9.7121 9.7121 10.1710 10.1710 10.1885 10.1885 10.2214 10.2214 k = 0.2989 0.5176-0.0000 ( 2420 PWs) bands (ev): -3.9938 -3.9938 -3.8404 -3.8404 3.2017 3.2017 4.2917 4.2917 4.5273 4.5273 5.2436 5.2436 5.4524 5.4524 5.5986 5.5986 8.3841 8.3841 8.8712 8.8712 8.9114 8.9114 8.9872 8.9872 9.0542 9.0542 9.2567 9.2567 9.6738 9.6738 10.1765 10.1765 10.1945 10.1945 10.2725 10.2725 k = 0.2931 0.5077-0.0000 ( 2420 PWs) bands (ev): -4.0175 -4.0175 -3.8337 -3.8337 3.2114 3.2114 4.2930 4.2930 4.5650 4.5650 5.2013 5.2013 5.4674 5.4674 5.6228 5.6228 8.3683 8.3683 8.8695 8.8695 8.9108 8.9108 8.9899 8.9899 9.0617 9.0617 9.2718 9.2718 9.6381 9.6381 10.1813 10.1813 10.2011 10.2011 10.3251 10.3251 k = 0.2874 0.4977-0.0000 ( 2419 PWs) bands (ev): -4.0433 -4.0433 -3.8277 -3.8277 3.2250 3.2250 4.2947 4.2947 4.6064 4.6064 5.1546 5.1546 5.4853 5.4853 5.6484 5.6484 8.3508 8.3508 8.8678 8.8678 8.9102 8.9102 8.9941 8.9941 9.0700 9.0700 9.2873 9.2873 9.6052 9.6052 10.1847 10.1847 10.2102 10.2102 10.3774 10.3774 k = 0.2816 0.4878-0.0000 ( 2415 PWs) bands (ev): -4.0711 -4.0711 -3.8226 -3.8226 3.2429 3.2429 4.2970 4.2970 4.6504 4.6504 5.1045 5.1045 5.5057 5.5057 5.6754 5.6754 8.3319 8.3319 8.8659 8.8659 8.9097 8.9097 8.9995 8.9995 9.0788 9.0788 9.3021 9.3021 9.5760 9.5760 10.1873 10.1873 10.2216 10.2216 10.4291 10.4291 k = 0.2759 0.4778-0.0000 ( 2417 PWs) bands (ev): -4.1009 -4.1009 -3.8183 -3.8183 3.2655 3.2655 4.3005 4.3005 4.6959 4.6959 5.0517 5.0517 5.5284 5.5284 5.7037 5.7037 8.3118 8.3118 8.8639 8.8639 8.9093 8.9093 9.0061 9.0061 9.0880 9.0880 9.3151 9.3151 9.5510 9.5510 10.1896 10.1896 10.2347 10.2347 10.4796 10.4796 k = 0.2701 0.4679-0.0000 ( 2417 PWs) bands (ev): -4.1325 -4.1325 -3.8149 -3.8149 3.2930 3.2930 4.3054 4.3054 4.7411 4.7411 4.9980 4.9980 5.5532 5.5532 5.7333 5.7333 8.2907 8.2907 8.8621 8.8621 8.9091 8.9091 9.0139 9.0139 9.0975 9.0975 9.3246 9.3246 9.5317 9.5317 10.1922 10.1922 10.2489 10.2489 10.5287 10.5287 k = 0.2644 0.4579-0.0000 ( 2421 PWs) bands (ev): -4.1660 -4.1660 -3.8124 -3.8124 3.3255 3.3255 4.3119 4.3119 4.7812 4.7812 4.9481 4.9481 5.5801 5.5801 5.7641 5.7641 8.2689 8.2689 8.8604 8.8604 8.9090 8.9090 9.0225 9.0225 9.1072 9.1072 9.3287 9.3287 9.5196 9.5196 10.1954 10.1954 10.2640 10.2640 10.5758 10.5758 k = 0.2586 0.4479-0.0000 ( 2421 PWs) bands (ev): -4.2011 -4.2011 -3.8109 -3.8109 3.3632 3.3632 4.3200 4.3200 4.7978 4.7978 4.9205 4.9205 5.6090 5.6090 5.7962 5.7962 8.2463 8.2463 8.8590 8.8590 8.9090 8.9090 9.0317 9.0317 9.1168 9.1168 9.3263 9.3263 9.5157 9.5157 10.1996 10.1996 10.2798 10.2798 10.6208 10.6208 k = 0.2529 0.4380-0.0000 ( 2421 PWs) bands (ev): -4.2379 -4.2379 -3.8103 -3.8103 3.4061 3.4061 4.3297 4.3297 4.7671 4.7671 4.9390 4.9390 5.6398 5.6398 5.8296 5.8296 8.2234 8.2234 8.8578 8.8578 8.9093 8.9093 9.0414 9.0414 9.1263 9.1263 9.3174 9.3174 9.5196 9.5196 10.2051 10.2051 10.2961 10.2961 10.6632 10.6632 k = 0.2471 0.4280-0.0000 ( 2417 PWs) bands (ev): -4.2762 -4.2762 -3.8106 -3.8106 3.4543 3.4543 4.3408 4.3408 4.7121 4.7121 4.9812 4.9812 5.6725 5.6725 5.8643 5.8643 8.2001 8.2001 8.8570 8.8570 8.9096 8.9096 9.0512 9.0512 9.1356 9.1356 9.3038 9.3038 9.5294 9.5294 10.2121 10.2121 10.3126 10.3126 10.7027 10.7027 k = 0.2414 0.4181-0.0000 ( 2413 PWs) bands (ev): -4.3158 -4.3158 -3.8119 -3.8119 3.5077 3.5077 4.3523 4.3523 4.6511 4.6511 5.0297 5.0297 5.7070 5.7070 5.9003 5.9003 8.1766 8.1766 8.8564 8.8564 8.9099 8.9099 9.0609 9.0609 9.1445 9.1445 9.2874 9.2874 9.5433 9.5433 10.2210 10.2210 10.3293 10.3293 10.7388 10.7388 k = 0.2356 0.4081-0.0000 ( 2413 PWs) bands (ev): -4.3566 -4.3566 -3.8141 -3.8141 3.5662 3.5662 4.3622 4.3622 4.5907 4.5907 5.0801 5.0801 5.7432 5.7432 5.9376 5.9376 8.1531 8.1531 8.8559 8.8559 8.9102 8.9102 9.0703 9.0703 9.1533 9.1533 9.2696 9.2696 9.5595 9.5595 10.2318 10.2318 10.3460 10.3460 10.7710 10.7710 k = 0.2299 0.3982-0.0000 ( 2409 PWs) bands (ev): -4.3985 -4.3985 -3.8172 -3.8172 3.6299 3.6299 4.3647 4.3647 4.5384 4.5384 5.1307 5.1307 5.7812 5.7812 5.9761 5.9761 8.1296 8.1296 8.8556 8.8556 8.9104 8.9104 9.0788 9.0788 9.1618 9.1618 9.2516 9.2516 9.5769 9.5769 10.2450 10.2450 10.3625 10.3625 10.7990 10.7990 k = 0.2241 0.3882-0.0000 ( 2409 PWs) bands (ev): -4.4414 -4.4414 -3.8212 -3.8212 3.6986 3.6986 4.3472 4.3472 4.5074 4.5074 5.1810 5.1810 5.8208 5.8208 6.0159 6.0159 8.1064 8.1064 8.8552 8.8552 8.9103 8.9103 9.0861 9.0861 9.1700 9.1700 9.2341 9.2341 9.5950 9.5950 10.2607 10.2607 10.3788 10.3788 10.8225 10.8225 k = 0.2184 0.3783-0.0000 ( 2415 PWs) bands (ev): -4.4850 -4.4850 -3.8262 -3.8262 3.7722 3.7722 4.3030 4.3030 4.5050 4.5050 5.2305 5.2305 5.8622 5.8622 6.0570 6.0570 8.0834 8.0834 8.8545 8.8545 8.9100 8.9100 9.0918 9.0918 9.1773 9.1773 9.2184 9.2184 9.6132 9.6132 10.2791 10.2791 10.3947 10.3947 10.8411 10.8411 k = 0.2126 0.3683-0.0000 ( 2411 PWs) bands (ev): -4.5293 -4.5293 -3.8319 -3.8319 3.8505 3.8505 4.2428 4.2428 4.5207 4.5207 5.2789 5.2789 5.9052 5.9052 6.0995 6.0995 8.0609 8.0609 8.8534 8.8534 8.9096 8.9096 9.0956 9.0956 9.1816 9.1816 9.2072 9.2072 9.6313 9.6313 10.3005 10.3005 10.4103 10.4103 10.8545 10.8545 k = 0.2069 0.3584-0.0000 ( 2409 PWs) bands (ev): -4.5741 -4.5741 -3.8385 -3.8385 3.9331 3.9331 4.1763 4.1763 4.5456 4.5456 5.3259 5.3259 5.9499 5.9499 6.1432 6.1432 8.0388 8.0388 8.8514 8.8514 8.9093 8.9093 9.0974 9.0974 9.1769 9.1769 9.2069 9.2069 9.6490 9.6490 10.3249 10.3249 10.4253 10.4253 10.8624 10.8624 k = 0.2011 0.3484-0.0000 ( 2413 PWs) bands (ev): -4.6193 -4.6193 -3.8458 -3.8458 4.0180 4.0180 4.1092 4.1092 4.5756 4.5756 5.3712 5.3712 5.9962 5.9962 6.1883 6.1883 8.0173 8.0173 8.8482 8.8482 8.9091 8.9091 9.0970 9.0970 9.1666 9.1666 9.2138 9.2138 9.6661 9.6661 10.3524 10.3524 10.4399 10.4399 10.8647 10.8647 k = 0.1954 0.3384-0.0000 ( 2407 PWs) bands (ev): -4.6647 -4.6647 -3.8538 -3.8538 4.0292 4.0292 4.1192 4.1192 4.6094 4.6094 5.4149 5.4149 6.0443 6.0443 6.2347 6.2347 7.9964 7.9964 8.8434 8.8434 8.9094 8.9094 9.0944 9.0944 9.1561 9.1561 9.2225 9.2225 9.6828 9.6828 10.3831 10.3831 10.4544 10.4544 10.8612 10.8612 k = 0.1897 0.3285-0.0000 ( 2407 PWs) bands (ev): -4.7102 -4.7102 -3.8625 -3.8625 3.9610 3.9610 4.2127 4.2127 4.6461 4.6461 5.4565 5.4565 6.0939 6.0939 6.2825 6.2825 7.9762 7.9762 8.8368 8.8368 8.9103 8.9103 9.0899 9.0899 9.1468 9.1468 9.2316 9.2316 9.6987 9.6987 10.4169 10.4169 10.4684 10.4684 10.8518 10.8518 k = 0.1839 0.3185-0.0000 ( 2419 PWs) bands (ev): -4.7556 -4.7556 -3.8718 -3.8718 3.8907 3.8907 4.3126 4.3126 4.6853 4.6853 5.4961 5.4961 6.1452 6.1452 6.3316 6.3316 7.9568 7.9568 8.8280 8.8280 8.9118 8.9118 9.0836 9.0836 9.1387 9.1387 9.2404 9.2404 9.7137 9.7137 10.4538 10.4538 10.4823 10.4823 10.8365 10.8365 k = 0.1782 0.3086-0.0000 ( 2423 PWs) bands (ev): -4.8008 -4.8008 -3.8817 -3.8817 3.8207 3.8207 4.4167 4.4167 4.7267 4.7267 5.5336 5.5336 6.1981 6.1981 6.3820 6.3820 7.9382 7.9382 8.8175 8.8175 8.9141 8.9141 9.0759 9.0759 9.1322 9.1322 9.2485 9.2485 9.7281 9.7281 10.4927 10.4927 10.4970 10.4970 10.8155 10.8155 k = 0.1724 0.2986-0.0000 ( 2431 PWs) bands (ev): -4.8458 -4.8458 -3.8921 -3.8921 3.7515 3.7515 4.5247 4.5247 4.7699 4.7699 5.5688 5.5688 6.2527 6.2527 6.4339 6.4339 7.9204 7.9204 8.8054 8.8054 8.9170 8.9170 9.0667 9.0667 9.1269 9.1269 9.2555 9.2555 9.7417 9.7417 10.5093 10.5093 10.5369 10.5369 10.7891 10.7891 k = 0.1667 0.2887-0.0000 ( 2431 PWs) bands (ev): -4.8903 -4.8903 -3.9029 -3.9029 3.6833 3.6833 4.6363 4.6363 4.8148 4.8148 5.6018 5.6018 6.3089 6.3089 6.4871 6.4871 7.9036 7.9036 8.7919 8.7919 8.9203 8.9203 9.0563 9.0563 9.1229 9.1229 9.2612 9.2612 9.7546 9.7546 10.5230 10.5230 10.5823 10.5823 10.7579 10.7579 k = 0.1609 0.2787-0.0000 ( 2431 PWs) bands (ev): -4.9343 -4.9343 -3.9141 -3.9141 3.6164 3.6164 4.7512 4.7512 4.8611 4.8611 5.6324 5.6324 6.3667 6.3667 6.5417 6.5417 7.8877 7.8877 8.7774 8.7774 8.9239 8.9239 9.0451 9.0451 9.1199 9.1199 9.2654 9.2654 9.7668 9.7668 10.5362 10.5362 10.6295 10.6295 10.7231 10.7231 k = 0.1552 0.2688-0.0000 ( 2431 PWs) bands (ev): -4.9776 -4.9776 -3.9256 -3.9256 3.5509 3.5509 4.8692 4.8692 4.9087 4.9087 5.6608 5.6608 6.4261 6.4261 6.5977 6.5977 7.8727 7.8727 8.7620 8.7620 8.9276 8.9276 9.0330 9.0330 9.1178 9.1178 9.2676 9.2676 9.7782 9.7782 10.5476 10.5476 10.6680 10.6680 10.6973 10.6973 k = 0.1494 0.2588-0.0000 ( 2431 PWs) bands (ev): -5.0202 -5.0202 -3.9373 -3.9373 3.4869 3.4869 4.9565 4.9565 4.9907 4.9907 5.6869 5.6869 6.4871 6.4871 6.6551 6.6551 7.8587 7.8587 8.7459 8.7459 8.9309 8.9309 9.0206 9.0206 9.1165 9.1165 9.2676 9.2676 9.7888 9.7888 10.5515 10.5515 10.6462 10.6462 10.7378 10.7378 k = 0.1437 0.2489-0.0000 ( 2441 PWs) bands (ev): -5.0619 -5.0619 -3.9492 -3.9492 3.4246 3.4246 5.0057 5.0057 5.1141 5.1141 5.7109 5.7109 6.5496 6.5496 6.7138 6.7138 7.8457 7.8457 8.7294 8.7294 8.9335 8.9335 9.0083 9.0083 9.1157 9.1157 9.2652 9.2652 9.7988 9.7988 10.5329 10.5329 10.6328 10.6328 10.7914 10.7914 k = 0.1379 0.2389-0.0000 ( 2441 PWs) bands (ev): -5.1026 -5.1026 -3.9613 -3.9613 3.3641 3.3641 5.0552 5.0552 5.2400 5.2400 5.7329 5.7329 6.6136 6.6136 6.7739 6.7739 7.8336 7.8336 8.7128 8.7128 8.9346 8.9346 8.9972 8.9972 9.1155 9.1155 9.2603 9.2603 9.8081 9.8081 10.4895 10.4895 10.6415 10.6415 10.8473 10.8473 k = 0.1322 0.2289-0.0000 ( 2437 PWs) bands (ev): -5.1423 -5.1423 -3.9734 -3.9734 3.3055 3.3055 5.1048 5.1048 5.3677 5.3677 5.7531 5.7531 6.6790 6.6790 6.8355 6.8355 7.8225 7.8225 8.6961 8.6961 8.9326 8.9326 8.9886 8.9886 9.1156 9.1156 9.2527 9.2527 9.8168 9.8168 10.4339 10.4339 10.6607 10.6607 10.9046 10.9046 k = 0.1264 0.2190-0.0000 ( 2441 PWs) bands (ev): -5.1809 -5.1809 -3.9855 -3.9855 3.2488 3.2488 5.1543 5.1543 5.4966 5.4966 5.7722 5.7722 6.7457 6.7457 6.8985 6.8985 7.8125 7.8125 8.6794 8.6794 8.9263 8.9263 8.9840 8.9840 9.1159 9.1159 9.2423 9.2423 9.8248 9.8248 10.3719 10.3719 10.6853 10.6853 10.9629 10.9629 k = 0.1207 0.2090-0.0000 ( 2441 PWs) bands (ev): -5.2182 -5.2182 -3.9975 -3.9975 3.1942 3.1942 5.2035 5.2035 5.6245 5.6245 5.7920 5.7920 6.8137 6.8137 6.9628 6.9628 7.8034 7.8034 8.6629 8.6629 8.9157 8.9157 8.9832 8.9832 9.1163 9.1163 9.2291 9.2291 9.8322 9.8322 10.3057 10.3057 10.7138 10.7138 11.0218 11.0218 k = 0.1149 0.1991-0.0000 ( 2437 PWs) bands (ev): -5.2543 -5.2543 -4.0094 -4.0094 3.1418 3.1418 5.2522 5.2522 5.7391 5.7391 5.8247 5.8247 6.8829 6.8829 7.0285 7.0285 7.7954 7.7954 8.6467 8.6467 8.9022 8.9022 8.9850 8.9850 9.1168 9.1168 9.2130 9.2130 9.8392 9.8392 10.2362 10.2362 10.7460 10.7460 11.0810 11.0810 k = 0.1092 0.1891-0.0000 ( 2433 PWs) bands (ev): -5.2891 -5.2891 -4.0211 -4.0211 3.0915 3.0915 5.3001 5.3001 5.7921 5.7921 5.9183 5.9183 6.9531 6.9531 7.0955 7.0955 7.7886 7.7886 8.6309 8.6309 8.8869 8.8869 8.9881 8.9881 9.1171 9.1171 9.1944 9.1944 9.8456 9.8456 10.1639 10.1639 10.7817 10.7817 11.1399 11.1399 k = 0.1034 0.1792-0.0000 ( 2431 PWs) bands (ev): -5.3224 -5.3224 -4.0325 -4.0325 3.0435 3.0435 5.3469 5.3469 5.8103 5.8103 6.0458 6.0458 7.0242 7.0242 7.1637 7.1637 7.7829 7.7829 8.6155 8.6155 8.8705 8.8705 8.9917 8.9917 9.1168 9.1168 9.1736 9.1736 9.8515 9.8515 10.0893 10.0893 10.8209 10.8209 11.1983 11.1983 k = 0.0977 0.1692-0.0000 ( 2431 PWs) bands (ev): -5.3542 -5.3542 -4.0437 -4.0437 2.9978 2.9978 5.3924 5.3924 5.8220 5.8220 6.1784 6.1784 7.0960 7.0960 7.2330 7.2330 7.7786 7.7786 8.6007 8.6007 8.8532 8.8532 8.9954 8.9954 9.1147 9.1147 9.1521 9.1521 9.8567 9.8567 10.0129 10.0129 10.8636 10.8636 11.2557 11.2557 k = 0.0920 0.1593-0.0000 ( 2431 PWs) bands (ev): -5.3845 -5.3845 -4.0545 -4.0545 2.9544 2.9544 5.4364 5.4364 5.8314 5.8314 6.3119 6.3119 7.1685 7.1685 7.3035 7.3035 7.7758 7.7758 8.5863 8.5863 8.8354 8.8354 8.9988 8.9988 9.1055 9.1055 9.1353 9.1353 9.8617 9.8617 9.9351 9.9351 10.9098 10.9098 11.3118 11.3118 k = 0.0862 0.1493-0.0000 ( 2431 PWs) bands (ev): -5.4132 -5.4132 -4.0649 -4.0649 2.9135 2.9135 5.4786 5.4786 5.8392 5.8392 6.4448 6.4448 7.2413 7.2413 7.3748 7.3748 7.7748 7.7748 8.5727 8.5727 8.8170 8.8170 9.0013 9.0013 9.0837 9.0837 9.1291 9.1291 9.8557 9.8557 9.8666 9.8666 10.9594 10.9594 11.3663 11.3663 k = 0.0805 0.1394-0.0000 ( 2429 PWs) bands (ev): -5.4403 -5.4403 -4.0748 -4.0748 2.8750 2.8750 5.5188 5.5188 5.8460 5.8460 6.5760 6.5760 7.3141 7.3141 7.4469 7.4469 7.7761 7.7761 8.5596 8.5596 8.7981 8.7981 9.0017 9.0017 9.0564 9.0564 9.1277 9.1277 9.7763 9.7763 9.8704 9.8704 11.0124 11.0124 11.4188 11.4188 k = 0.0747 0.1294-0.0000 ( 2425 PWs) bands (ev): -5.4657 -5.4657 -4.0843 -4.0843 2.8390 2.8390 5.5567 5.5567 5.8521 5.8521 6.7047 6.7047 7.3866 7.3866 7.5197 7.5197 7.7804 7.7804 8.5474 8.5474 8.7784 8.7784 8.9951 8.9951 9.0322 9.0322 9.1275 9.1275 9.6965 9.6965 9.8741 9.8741 11.0687 11.0687 11.4688 11.4688 k = 0.0690 0.1195-0.0000 ( 2429 PWs) bands (ev): -5.4894 -5.4894 -4.0932 -4.0932 2.8056 2.8056 5.5920 5.5920 5.8576 5.8576 6.8295 6.8295 7.4579 7.4579 7.5929 7.5929 7.7888 7.7888 8.5359 8.5359 8.7576 8.7576 8.9722 8.9722 9.0209 9.0209 9.1276 9.1276 9.6168 9.6168 9.8775 9.8775 11.1279 11.1279 11.5161 11.5161 k = 0.0632 0.1095-0.0000 ( 2433 PWs) bands (ev): -5.5113 -5.5113 -4.1016 -4.1016 2.7747 2.7747 5.6247 5.6247 5.8628 5.8628 6.9492 6.9492 7.5270 7.5270 7.6664 7.6664 7.8030 7.8030 8.5253 8.5253 8.7355 8.7355 8.9389 8.9389 9.0169 9.0169 9.1276 9.1276 9.5382 9.5382 9.8806 9.8806 11.1900 11.1900 11.5603 11.5603 k = 0.0575 0.0995-0.0000 ( 2433 PWs) bands (ev): -5.5314 -5.5314 -4.1093 -4.1093 2.7464 2.7464 5.6543 5.6543 5.8680 5.8680 7.0619 7.0619 7.5922 7.5922 7.7398 7.7398 7.8256 7.8256 8.5155 8.5155 8.7118 8.7118 8.9021 8.9021 9.0130 9.0130 9.1277 9.1277 9.4616 9.4616 9.8833 9.8833 11.2544 11.2544 11.6013 11.6013 k = 0.0517 0.0896-0.0000 ( 2441 PWs) bands (ev): -5.5497 -5.5497 -4.1164 -4.1164 2.7207 2.7207 5.6806 5.6806 5.8732 5.8732 7.1654 7.1654 7.6519 7.6519 7.8128 7.8128 7.8595 7.8595 8.5067 8.5067 8.6860 8.6860 8.8638 8.8638 9.0063 9.0063 9.1275 9.1275 9.3884 9.3884 9.8856 9.8856 11.3205 11.3205 11.6388 11.6388 k = 0.0460 0.0796-0.0000 ( 2445 PWs) bands (ev): -5.5661 -5.5661 -4.1229 -4.1229 2.6977 2.6977 5.7035 5.7035 5.8788 5.8788 7.2573 7.2573 7.7063 7.7063 7.8842 7.8842 7.9071 7.9071 8.4988 8.4988 8.6576 8.6576 8.8249 8.8249 8.9943 8.9943 9.1269 9.1269 9.3211 9.3211 9.8878 9.8878 11.3877 11.3877 11.6726 11.6726 k = 0.0402 0.0697-0.0000 ( 2437 PWs) bands (ev): -5.5807 -5.5807 -4.1286 -4.1286 2.6773 2.6773 5.7229 5.7229 5.8847 5.8847 7.3348 7.3348 7.7585 7.7585 7.9518 7.9518 7.9688 7.9688 8.4920 8.4920 8.6264 8.6264 8.7860 8.7860 8.9739 8.9739 9.1259 9.1259 9.2631 9.2631 9.8897 9.8897 11.4547 11.4547 11.7028 11.7028 k = 0.0345 0.0597-0.0000 ( 2441 PWs) bands (ev): -5.5934 -5.5934 -4.1336 -4.1336 2.6596 2.6596 5.7388 5.7388 5.8908 5.8908 7.3961 7.3961 7.8125 7.8125 8.0172 8.0172 8.0382 8.0382 8.4863 8.4863 8.5919 8.5919 8.7474 8.7474 8.9415 8.9415 9.1242 9.1242 9.2184 9.2184 9.8911 9.8911 11.5200 11.5200 11.7296 11.7296 k = 0.0287 0.0498-0.0000 ( 2437 PWs) bands (ev): -5.6041 -5.6041 -4.1379 -4.1379 2.6446 2.6446 5.7515 5.7515 5.8969 5.8969 7.4415 7.4415 7.8705 7.8705 8.0827 8.0827 8.1083 8.1083 8.4820 8.4820 8.5548 8.5548 8.7095 8.7095 8.8961 8.8961 9.1217 9.1217 9.1884 9.1884 9.8925 9.8925 11.5813 11.5813 11.7534 11.7534 k = 0.0230 0.0398-0.0000 ( 2435 PWs) bands (ev): -5.6129 -5.6129 -4.1414 -4.1414 2.6323 2.6323 5.7611 5.7611 5.9027 5.9027 7.4732 7.4732 7.9315 7.9315 8.1467 8.1467 8.1757 8.1757 8.4794 8.4794 8.5164 8.5164 8.6722 8.6722 8.8404 8.8404 9.1187 9.1187 9.1708 9.1708 9.8936 9.8936 11.6355 11.6355 11.7753 11.7753 k = 0.0172 0.0299-0.0000 ( 2431 PWs) bands (ev): -5.6198 -5.6198 -4.1442 -4.1442 2.6228 2.6228 5.7681 5.7681 5.9078 5.9078 7.4943 7.4943 7.9921 7.9921 8.2063 8.2063 8.2358 8.2358 8.4795 8.4795 8.4802 8.4802 8.6361 8.6361 8.7790 8.7790 9.1159 9.1159 9.1613 9.1613 9.8944 9.8944 11.6786 11.6786 11.7964 11.7964 k = 0.0115 0.0199-0.0000 ( 2427 PWs) bands (ev): -5.6247 -5.6247 -4.1462 -4.1462 2.6159 2.6159 5.7728 5.7728 5.9117 5.9117 7.5076 7.5076 8.0478 8.0478 8.2578 8.2578 8.2790 8.2790 8.4536 8.4536 8.4853 8.4853 8.6029 8.6029 8.7171 8.7171 9.1138 9.1138 9.1565 9.1565 9.8951 9.8951 11.7080 11.7080 11.8163 11.8163 k = 0.0057 0.0100-0.0000 ( 2431 PWs) bands (ev): -5.6276 -5.6276 -4.1474 -4.1474 2.6118 2.6118 5.7755 5.7755 5.9141 5.9141 7.5148 7.5148 8.0908 8.0908 8.2944 8.2944 8.2955 8.2955 8.4436 8.4436 8.5004 8.5004 8.5773 8.5773 8.6626 8.6626 9.1124 9.1124 9.1541 9.1541 9.8954 9.8954 11.7240 11.7240 11.8315 11.8315 k = 0.0000 0.0000 0.0000 ( 2431 PWs) bands (ev): -5.6286 -5.6286 -4.1478 -4.1478 2.6105 2.6105 5.7764 5.7764 5.9150 5.9150 7.5172 7.5172 8.1082 8.1082 8.2947 8.2947 8.3093 8.3093 8.4428 8.4428 8.5132 8.5132 8.5671 8.5671 8.6365 8.6365 9.1120 9.1120 9.1534 9.1534 9.8955 9.8955 11.7289 11.7289 11.8373 11.8373 k = 0.0000 0.0000 0.0000 ( 2431 PWs) bands (ev): -5.6286 -5.6286 -4.1478 -4.1478 2.6105 2.6105 5.7764 5.7764 5.9150 5.9150 7.5172 7.5172 8.1082 8.1082 8.2947 8.2947 8.3093 8.3093 8.4428 8.4428 8.5132 8.5132 8.5671 8.5671 8.6365 8.6365 9.1120 9.1120 9.1534 9.1534 9.8955 9.8955 11.7289 11.7289 11.8373 11.8373 k = 0.0000 0.0000 0.0113 ( 2431 PWs) bands (ev): -5.6277 -5.6277 -4.1495 -4.1495 2.6142 2.6142 5.7773 5.7773 5.9160 5.9160 7.5142 7.5142 8.0953 8.0953 8.2920 8.2920 8.3099 8.3099 8.4101 8.4101 8.5123 8.5123 8.6013 8.6013 8.6453 8.6453 9.1124 9.1124 9.1550 9.1550 9.8930 9.8930 11.7275 11.7275 11.8359 11.8359 k = 0.0000 0.0000 0.0226 ( 2437 PWs) bands (ev): -5.6248 -5.6248 -4.1548 -4.1548 2.6255 2.6255 5.7803 5.7803 5.9190 5.9190 7.5049 7.5049 8.0604 8.0604 8.2773 8.2773 8.3115 8.3115 8.3592 8.3592 8.5056 8.5056 8.6632 8.6632 8.6725 8.6725 9.1136 9.1136 9.1601 9.1601 9.8854 9.8854 11.7231 11.7231 11.8317 11.8317 k = 0.0000 0.0000 0.0340 ( 2401 PWs) bands (ev): -5.6201 -5.6201 -4.1636 -4.1636 2.6443 2.6443 5.7854 5.7854 5.9240 5.9240 7.4894 7.4894 8.0107 8.0107 8.2314 8.2314 8.3144 8.3144 8.3336 8.3336 8.4890 8.4890 8.7155 8.7155 8.7273 8.7273 9.1168 9.1168 9.1705 9.1705 9.8732 9.8732 11.7159 11.7159 11.8248 11.8248 k = 0.0000 0.0000 0.0453 ( 2401 PWs) bands (ev): -5.6135 -5.6135 -4.1757 -4.1757 2.6704 2.6704 5.7923 5.7923 5.9310 5.9310 7.4659 7.4659 7.9526 7.9526 8.1634 8.1634 8.3182 8.3182 8.3287 8.3287 8.4637 8.4637 8.7673 8.7673 8.7867 8.7867 9.1225 9.1225 9.1872 9.1872 9.8559 9.8559 11.7057 11.7057 11.8150 11.8150 k = 0.0000 0.0000 0.0566 ( 2413 PWs) bands (ev): -5.6050 -5.6050 -4.1911 -4.1911 2.7037 2.7037 5.8012 5.8012 5.9398 5.9398 7.4331 7.4331 7.8902 7.8902 8.0891 8.0891 8.3229 8.3229 8.3302 8.3302 8.4331 8.4331 8.8206 8.8206 8.8373 8.8373 9.1334 9.1334 9.2134 9.2134 9.8338 9.8338 11.6926 11.6926 11.8023 11.8023 k = 0.0000 0.0000 0.0679 ( 2425 PWs) bands (ev): -5.5946 -5.5946 -4.2098 -4.2098 2.7442 2.7442 5.8121 5.8121 5.9507 5.9507 7.3898 7.3898 7.8259 7.8259 8.0131 8.0131 8.3288 8.3288 8.3345 8.3345 8.4006 8.4006 8.8688 8.8688 8.8762 8.8762 9.1533 9.1533 9.2511 9.2511 9.8075 9.8075 11.6765 11.6765 11.7868 11.7868 k = 0.0000 0.0000 0.0793 ( 2436 PWs) bands (ev): -5.5824 -5.5824 -4.2314 -4.2314 2.7917 2.7917 5.8249 5.8249 5.9635 5.9635 7.3350 7.3350 7.7607 7.7607 7.9366 7.9366 8.3356 8.3356 8.3404 8.3404 8.3692 8.3692 8.9024 8.9024 8.9058 8.9058 9.1865 9.1865 9.3012 9.3012 9.7772 9.7772 11.6575 11.6575 11.7685 11.7685 k = 0.0000 0.0000 0.0906 ( 2430 PWs) bands (ev): -5.5684 -5.5684 -4.2559 -4.2559 2.8459 2.8459 5.8398 5.8398 5.9784 5.9784 7.2681 7.2681 7.6951 7.6951 7.8605 7.8605 8.3417 8.3417 8.3436 8.3436 8.3479 8.3479 8.9176 8.9176 8.9290 8.9290 9.2347 9.2347 9.3617 9.3617 9.7431 9.7431 11.6357 11.6357 11.7475 11.7475 k = 0.0000 0.0000 0.1019 ( 2442 PWs) bands (ev): -5.5525 -5.5525 -4.2830 -4.2830 2.9067 2.9067 5.8567 5.8567 5.9952 5.9952 7.1894 7.1894 7.6286 7.6286 7.7847 7.7847 8.3199 8.3199 8.3526 8.3526 8.3564 8.3564 8.9240 8.9240 8.9396 8.9396 9.2955 9.2955 9.4301 9.4301 9.7055 9.7055 11.6110 11.6110 11.7236 11.7236 k = 0.0000 0.0000 0.1132 ( 2442 PWs) bands (ev): -5.5349 -5.5349 -4.3126 -4.3126 2.9739 2.9739 5.8755 5.8755 6.0140 6.0140 7.0999 7.0999 7.5611 7.5611 7.7097 7.7097 8.3049 8.3049 8.3626 8.3626 8.3661 8.3661 8.9242 8.9242 8.9416 8.9416 9.3651 9.3651 9.5039 9.5039 9.6650 9.6650 11.5834 11.5834 11.6970 11.6970 k = 0.0000 0.0000 0.1246 ( 2442 PWs) bands (ev): -5.5155 -5.5155 -4.3445 -4.3445 3.0472 3.0472 5.8962 5.8962 6.0348 6.0348 7.0004 7.0004 7.4927 7.4927 7.6356 7.6356 8.2972 8.2972 8.3735 8.3735 8.3767 8.3767 8.9199 8.9199 8.9376 8.9376 9.4401 9.4401 9.5813 9.5813 9.6217 9.6217 11.5530 11.5530 11.6675 11.6675 k = 0.0000 0.0000 0.1359 ( 2436 PWs) bands (ev): -5.4943 -5.4943 -4.3785 -4.3785 3.1264 3.1264 5.9189 5.9189 6.0575 6.0575 6.8923 6.8923 7.4235 7.4235 7.5624 7.5624 8.2965 8.2965 8.3854 8.3854 8.3884 8.3884 8.9122 8.9122 8.9298 8.9298 9.5187 9.5187 9.5760 9.5760 9.6610 9.6610 11.5197 11.5197 11.6353 11.6353 k = 0.0000 0.0000 0.1472 ( 2436 PWs) bands (ev): -5.4714 -5.4714 -4.4143 -4.4143 3.2113 3.2113 5.9436 5.9436 6.0821 6.0821 6.7766 6.7766 7.3540 7.3540 7.4903 7.4903 8.3022 8.3022 8.3982 8.3982 8.4009 8.4009 8.9020 8.9020 8.9190 8.9190 9.5283 9.5283 9.5992 9.5992 9.7421 9.7421 11.4836 11.4836 11.6004 11.6004 k = 0.0000 0.0000 0.1585 ( 2436 PWs) bands (ev): -5.4469 -5.4469 -4.4518 -4.4518 3.3015 3.3015 5.9702 5.9702 6.1086 6.1086 6.6545 6.6545 7.2845 7.2845 7.4194 7.4194 8.3138 8.3138 8.4118 8.4118 8.4144 8.4144 8.8896 8.8896 8.9062 8.9062 9.4788 9.4788 9.6809 9.6809 9.8241 9.8241 11.4447 11.4447 11.5627 11.5627 k = 0.0000 0.0000 0.1699 ( 2442 PWs) bands (ev): -5.4208 -5.4208 -4.4906 -4.4906 3.3969 3.3969 5.9986 5.9986 6.1371 6.1371 6.5270 6.5270 7.2155 7.2155 7.3496 7.3496 8.3304 8.3304 8.4262 8.4262 8.4286 8.4286 8.8757 8.8757 8.8917 8.8917 9.4277 9.4277 9.7633 9.7633 9.9065 9.9065 11.4031 11.4031 11.5223 11.5223 k = 0.0000 0.0000 0.1812 ( 2442 PWs) bands (ev): -5.3930 -5.3930 -4.5307 -4.5307 3.4971 3.4971 6.0290 6.0290 6.1674 6.1674 6.3952 6.3952 7.1473 7.1473 7.2811 7.2811 8.3516 8.3516 8.4414 8.4414 8.4436 8.4436 8.8603 8.8603 8.8759 8.8759 9.3755 9.3755 9.8459 9.8459 9.9889 9.9889 11.3587 11.3587 11.4792 11.4792 k = 0.0000 0.0000 0.1925 ( 2442 PWs) bands (ev): -5.3637 -5.3637 -4.5719 -4.5719 3.6020 3.6020 6.0614 6.0614 6.1997 6.1997 6.2599 6.2599 7.0800 7.0800 7.2139 7.2139 8.3767 8.3767 8.4574 8.4574 8.4595 8.4595 8.8439 8.8439 8.8592 8.8592 9.3225 9.3225 9.9285 9.9285 10.0711 10.0711 11.3117 11.3117 11.4334 11.4334 k = 0.0000 0.0000 0.2038 ( 2442 PWs) bands (ev): -5.3330 -5.3330 -4.6138 -4.6138 3.7112 3.7112 6.0956 6.0956 6.1217 6.1217 6.2339 6.2339 7.0139 7.0139 7.1481 7.1481 8.4051 8.4051 8.4741 8.4741 8.4760 8.4760 8.8265 8.8265 8.8416 8.8416 9.2688 9.2688 10.0107 10.0107 10.1529 10.1529 11.2620 11.2620 11.3851 11.3851 k = 0.0000 0.0000 0.2152 ( 2442 PWs) bands (ev): -5.3008 -5.3008 -4.6564 -4.6564 3.8246 3.8246 5.9816 5.9816 6.1316 6.1316 6.2699 6.2699 6.9492 6.9492 7.0836 7.0836 8.4367 8.4367 8.4913 8.4913 8.4933 8.4933 8.8083 8.8083 8.8234 8.8234 9.2148 9.2148 10.0925 10.0925 10.2341 10.2341 11.2098 11.2098 11.3342 11.3342 k = 0.0000 0.0000 0.2265 ( 2442 PWs) bands (ev): -5.2672 -5.2672 -4.6994 -4.6994 3.9418 3.9418 5.8401 5.8401 6.1696 6.1696 6.3077 6.3077 6.8858 6.8858 7.0206 7.0206 8.4710 8.4710 8.5092 8.5092 8.5111 8.5111 8.7894 8.7894 8.8049 8.8049 9.1606 9.1606 10.1735 10.1735 10.3145 10.3145 11.1550 11.1550 11.2808 11.2808 k = 0.0000 0.0000 0.2378 ( 2448 PWs) bands (ev): -5.2323 -5.2323 -4.7427 -4.7427 4.0626 4.0626 5.6976 5.6976 6.2093 6.2093 6.3474 6.3474 6.8239 6.8239 6.9591 6.9591 8.5075 8.5075 8.5275 8.5275 8.5294 8.5294 8.7700 8.7700 8.7862 8.7862 9.1064 9.1064 10.2536 10.2536 10.3938 10.3938 11.0978 11.0978 11.2249 11.2249 k = 0.0000 0.0000 0.2491 ( 2448 PWs) bands (ev): -5.1961 -5.1961 -4.7861 -4.7861 4.1868 4.1868 5.5548 5.5548 6.2509 6.2509 6.3888 6.3888 6.7635 6.7635 6.8991 6.8991 8.5455 8.5455 8.5462 8.5462 8.5483 8.5483 8.7501 8.7501 8.7680 8.7680 9.0527 9.0527 10.3327 10.3327 10.4721 10.4721 11.0382 11.0382 11.1666 11.1666 k = 0.0000 0.0000 0.2605 ( 2448 PWs) bands (ev): -5.1588 -5.1588 -4.8294 -4.8294 4.3141 4.3141 5.4121 5.4121 6.2944 6.2944 6.4321 6.4321 6.7047 6.7047 6.8406 6.8406 8.5652 8.5652 8.5676 8.5676 8.5839 8.5839 8.7300 8.7300 8.7514 8.7514 8.9995 8.9995 10.4106 10.4106 10.5492 10.5492 10.9764 10.9764 11.1061 11.1061 k = 0.0000 0.0000 0.2718 ( 2448 PWs) bands (ev): -5.1204 -5.1204 -4.8726 -4.8726 4.4442 4.4442 5.2698 5.2698 6.3396 6.3396 6.4772 6.4772 6.6475 6.6475 6.7837 6.7837 8.5842 8.5842 8.5873 8.5873 8.6197 8.6197 8.7096 8.7096 8.7391 8.7391 8.9472 8.9472 10.4872 10.4872 10.6249 10.6249 10.9123 10.9123 11.0433 11.0433 k = 0.0000 0.0000 0.2831 ( 2448 PWs) bands (ev): -5.0810 -5.0810 -4.9155 -4.9155 4.5769 4.5769 5.1283 5.1283 6.3866 6.3866 6.5240 6.5240 6.5919 6.5919 6.7285 6.7285 8.6031 8.6031 8.6073 8.6073 8.6446 8.6446 8.6891 8.6891 8.7394 8.7394 8.8961 8.8961 10.5623 10.5623 10.6990 10.6990 10.8461 10.8461 10.9783 10.9783 k = 0.0000 0.0000 0.2944 ( 2454 PWs) bands (ev): -5.0407 -5.0407 -4.9578 -4.9578 4.7119 4.7119 4.9879 4.9879 6.4353 6.4353 6.5380 6.5380 6.5726 6.5726 6.6748 6.6748 8.6213 8.6213 8.6276 8.6276 8.6484 8.6484 8.6685 8.6685 8.7621 8.7621 8.8470 8.8470 10.6359 10.6359 10.7715 10.7715 10.7779 10.7779 10.9113 10.9113 k = 0.0000 0.0000 0.3058 ( 2436 PWs) bands (ev): -4.9996 -4.9996 -4.9996 -4.9996 4.8490 4.8490 4.8490 4.8490 6.4859 6.4859 6.4859 6.4859 6.6229 6.6229 6.6229 6.6229 8.6377 8.6377 8.6377 8.6377 8.6481 8.6481 8.6481 8.6481 8.8012 8.8012 8.8012 8.8012 10.7079 10.7079 10.7079 10.7079 10.8424 10.8424 10.8424 10.8424 k = 0.0000 0.0000 0.3058 ( 2436 PWs) bands (ev): -4.9996 -4.9996 -4.9996 -4.9996 4.8490 4.8490 4.8490 4.8490 6.4859 6.4859 6.4859 6.4859 6.6229 6.6229 6.6229 6.6229 8.6377 8.6377 8.6377 8.6377 8.6481 8.6481 8.6481 8.6481 8.8012 8.8012 8.8012 8.8012 10.7079 10.7079 10.7079 10.7079 10.8424 10.8424 10.8424 10.8424 k = 0.0100 0.0058 0.3058 ( 2450 PWs) bands (ev): -4.9989 -4.9989 -4.9989 -4.9989 4.8484 4.8484 4.8484 4.8484 6.4845 6.4845 6.4845 6.4845 6.6216 6.6216 6.6216 6.6216 8.6371 8.6371 8.6371 8.6371 8.6483 8.6483 8.6483 8.6483 8.8026 8.8026 8.8026 8.8026 10.7055 10.7055 10.7055 10.7055 10.8397 10.8397 10.8397 10.8397 k = 0.0200 0.0115 0.3058 ( 2454 PWs) bands (ev): -4.9965 -4.9965 -4.9965 -4.9965 4.8466 4.8466 4.8466 4.8466 6.4806 6.4806 6.4806 6.4806 6.6180 6.6180 6.6180 6.6180 8.6356 8.6356 8.6356 8.6356 8.6490 8.6490 8.6490 8.6490 8.8068 8.8068 8.8068 8.8068 10.6981 10.6981 10.6981 10.6981 10.8323 10.8323 10.8323 10.8323 k = 0.0300 0.0173 0.3058 ( 2454 PWs) bands (ev): -4.9925 -4.9925 -4.9925 -4.9925 4.8435 4.8435 4.8435 4.8435 6.4740 6.4740 6.4740 6.4740 6.6122 6.6122 6.6122 6.6122 8.6331 8.6331 8.6331 8.6331 8.6502 8.6502 8.6502 8.6502 8.8139 8.8139 8.8139 8.8139 10.6848 10.6848 10.6848 10.6848 10.8212 10.8212 10.8212 10.8212 k = 0.0400 0.0231 0.3058 ( 2456 PWs) bands (ev): -4.9870 -4.9870 -4.9870 -4.9870 4.8390 4.8390 4.8390 4.8390 6.4645 6.4645 6.4645 6.4645 6.6045 6.6045 6.6045 6.6045 8.6295 8.6295 8.6295 8.6295 8.6516 8.6516 8.6516 8.6516 8.8238 8.8238 8.8238 8.8238 10.6648 10.6648 10.6648 10.6648 10.8084 10.8084 10.8084 10.8084 k = 0.0500 0.0289 0.3058 ( 2448 PWs) bands (ev): -4.9799 -4.9799 -4.9799 -4.9799 4.8332 4.8332 4.8332 4.8332 6.4521 6.4521 6.4521 6.4521 6.5953 6.5953 6.5953 6.5953 8.6248 8.6248 8.6248 8.6248 8.6534 8.6534 8.6534 8.6534 8.8368 8.8368 8.8368 8.8368 10.6372 10.6372 10.6372 10.6372 10.7953 10.7953 10.7953 10.7953 k = 0.0600 0.0346 0.3058 ( 2444 PWs) bands (ev): -4.9712 -4.9712 -4.9712 -4.9712 4.8257 4.8257 4.8257 4.8257 6.4367 6.4367 6.4367 6.4367 6.5851 6.5851 6.5851 6.5851 8.6189 8.6189 8.6189 8.6189 8.6555 8.6555 8.6555 8.6555 8.8525 8.8525 8.8525 8.8525 10.6021 10.6021 10.6021 10.6021 10.7829 10.7829 10.7829 10.7829 k = 0.0700 0.0404 0.3058 ( 2444 PWs) bands (ev): -4.9611 -4.9611 -4.9611 -4.9611 4.8166 4.8166 4.8166 4.8166 6.4181 6.4181 6.4181 6.4181 6.5742 6.5742 6.5742 6.5742 8.6117 8.6117 8.6117 8.6117 8.6579 8.6579 8.6579 8.6579 8.8709 8.8709 8.8709 8.8709 10.5606 10.5606 10.5606 10.5606 10.7712 10.7712 10.7712 10.7712 k = 0.0800 0.0462 0.3058 ( 2444 PWs) bands (ev): -4.9494 -4.9494 -4.9494 -4.9494 4.8055 4.8055 4.8055 4.8055 6.3968 6.3968 6.3968 6.3968 6.5627 6.5627 6.5627 6.5627 8.6032 8.6032 8.6032 8.6032 8.6605 8.6605 8.6605 8.6605 8.8919 8.8919 8.8919 8.8919 10.5141 10.5141 10.5141 10.5141 10.7601 10.7601 10.7601 10.7601 k = 0.0900 0.0520 0.3058 ( 2436 PWs) bands (ev): -4.9362 -4.9362 -4.9362 -4.9362 4.7924 4.7924 4.7924 4.7924 6.3729 6.3729 6.3729 6.3729 6.5509 6.5509 6.5509 6.5509 8.5935 8.5935 8.5935 8.5935 8.6636 8.6636 8.6636 8.6636 8.9152 8.9152 8.9152 8.9152 10.4638 10.4638 10.4638 10.4638 10.7492 10.7492 10.7492 10.7492 k = 0.1000 0.0577 0.3058 ( 2436 PWs) bands (ev): -4.9216 -4.9216 -4.9216 -4.9216 4.7770 4.7770 4.7770 4.7770 6.3468 6.3468 6.3468 6.3468 6.5389 6.5389 6.5389 6.5389 8.5825 8.5825 8.5825 8.5825 8.6671 8.6671 8.6671 8.6671 8.9404 8.9404 8.9404 8.9404 10.4112 10.4112 10.4112 10.4112 10.7382 10.7382 10.7382 10.7382 k = 0.1100 0.0635 0.3058 ( 2436 PWs) bands (ev): -4.9056 -4.9056 -4.9056 -4.9056 4.7591 4.7591 4.7591 4.7591 6.3190 6.3190 6.3190 6.3190 6.5265 6.5265 6.5265 6.5265 8.5704 8.5704 8.5704 8.5704 8.6711 8.6711 8.6711 8.6711 8.9673 8.9673 8.9673 8.9673 10.3573 10.3573 10.3573 10.3573 10.7268 10.7268 10.7268 10.7268 k = 0.1200 0.0693 0.3058 ( 2436 PWs) bands (ev): -4.8882 -4.8882 -4.8882 -4.8882 4.7384 4.7384 4.7384 4.7384 6.2901 6.2901 6.2901 6.2901 6.5139 6.5139 6.5139 6.5139 8.5572 8.5572 8.5572 8.5572 8.6756 8.6756 8.6756 8.6756 8.9957 8.9957 8.9957 8.9957 10.3032 10.3032 10.3032 10.3032 10.7150 10.7150 10.7150 10.7150 k = 0.1300 0.0751 0.3058 ( 2436 PWs) bands (ev): -4.8694 -4.8694 -4.8694 -4.8694 4.7148 4.7148 4.7148 4.7148 6.2606 6.2606 6.2606 6.2606 6.5009 6.5009 6.5009 6.5009 8.5429 8.5429 8.5429 8.5429 8.6807 8.6807 8.6807 8.6807 9.0253 9.0253 9.0253 9.0253 10.2497 10.2497 10.2497 10.2497 10.7025 10.7025 10.7025 10.7025 k = 0.1400 0.0808 0.3058 ( 2436 PWs) bands (ev): -4.8494 -4.8494 -4.8494 -4.8494 4.6880 4.6880 4.6880 4.6880 6.2310 6.2310 6.2310 6.2310 6.4876 6.4876 6.4876 6.4876 8.5278 8.5278 8.5278 8.5278 8.6864 8.6864 8.6864 8.6864 9.0557 9.0557 9.0557 9.0557 10.1977 10.1977 10.1977 10.1977 10.6894 10.6894 10.6894 10.6894 k = 0.1500 0.0866 0.3058 ( 2446 PWs) bands (ev): -4.8281 -4.8281 -4.8281 -4.8281 4.6579 4.6579 4.6579 4.6579 6.2017 6.2017 6.2017 6.2017 6.4739 6.4739 6.4739 6.4739 8.5117 8.5117 8.5117 8.5117 8.6928 8.6928 8.6928 8.6928 9.0864 9.0864 9.0864 9.0864 10.1477 10.1477 10.1477 10.1477 10.6757 10.6757 10.6757 10.6757 k = 0.1600 0.0924 0.3058 ( 2438 PWs) bands (ev): -4.8056 -4.8056 -4.8056 -4.8056 4.6243 4.6243 4.6243 4.6243 6.1732 6.1732 6.1732 6.1732 6.4598 6.4598 6.4598 6.4598 8.4951 8.4951 8.4951 8.4951 8.7000 8.7000 8.7000 8.7000 9.1174 9.1174 9.1174 9.1174 10.1006 10.1006 10.1006 10.1006 10.6612 10.6612 10.6612 10.6612 k = 0.1700 0.0981 0.3058 ( 2438 PWs) bands (ev): -4.7820 -4.7820 -4.7820 -4.7820 4.5872 4.5872 4.5872 4.5872 6.1457 6.1457 6.1457 6.1457 6.4454 6.4454 6.4454 6.4454 8.4778 8.4778 8.4778 8.4778 8.7078 8.7078 8.7078 8.7078 9.1480 9.1480 9.1480 9.1480 10.0569 10.0569 10.0569 10.0569 10.6460 10.6460 10.6460 10.6460 k = 0.1800 0.1039 0.3058 ( 2430 PWs) bands (ev): -4.7573 -4.7573 -4.7573 -4.7573 4.5466 4.5466 4.5466 4.5466 6.1196 6.1196 6.1196 6.1196 6.4307 6.4307 6.4307 6.4307 8.4602 8.4602 8.4602 8.4602 8.7165 8.7165 8.7165 8.7165 9.1779 9.1779 9.1779 9.1779 10.0173 10.0173 10.0173 10.0173 10.6302 10.6302 10.6302 10.6302 k = 0.1900 0.1097 0.3058 ( 2434 PWs) bands (ev): -4.7317 -4.7317 -4.7317 -4.7317 4.5024 4.5024 4.5024 4.5024 6.0951 6.0951 6.0951 6.0951 6.4157 6.4157 6.4157 6.4157 8.4423 8.4423 8.4423 8.4423 8.7259 8.7259 8.7259 8.7259 9.2064 9.2064 9.2064 9.2064 9.9821 9.9821 9.9821 9.9821 10.6136 10.6136 10.6136 10.6136 k = 0.2000 0.1155 0.3058 ( 2434 PWs) bands (ev): -4.7050 -4.7050 -4.7050 -4.7050 4.4547 4.4547 4.4547 4.4547 6.0723 6.0723 6.0723 6.0723 6.4003 6.4003 6.4003 6.4003 8.4243 8.4243 8.4243 8.4243 8.7362 8.7362 8.7362 8.7362 9.2330 9.2330 9.2330 9.2330 9.9522 9.9522 9.9522 9.9522 10.5963 10.5963 10.5963 10.5963 k = 0.2100 0.1212 0.3058 ( 2434 PWs) bands (ev): -4.6776 -4.6776 -4.6776 -4.6776 4.4039 4.4039 4.4039 4.4039 6.0513 6.0513 6.0513 6.0513 6.3848 6.3848 6.3848 6.3848 8.4064 8.4064 8.4064 8.4064 8.7472 8.7472 8.7472 8.7472 9.2571 9.2571 9.2571 9.2571 9.9281 9.9281 9.9281 9.9281 10.5784 10.5784 10.5784 10.5784 k = 0.2200 0.1270 0.3058 ( 2432 PWs) bands (ev): -4.6493 -4.6493 -4.6493 -4.6493 4.3500 4.3500 4.3500 4.3500 6.0320 6.0320 6.0320 6.0320 6.3691 6.3691 6.3691 6.3691 8.3888 8.3888 8.3888 8.3888 8.7591 8.7591 8.7591 8.7591 9.2781 9.2781 9.2781 9.2781 9.9105 9.9105 9.9105 9.9105 10.5597 10.5597 10.5597 10.5597 k = 0.2300 0.1328 0.3058 ( 2428 PWs) bands (ev): -4.6204 -4.6204 -4.6204 -4.6204 4.2933 4.2933 4.2933 4.2933 6.0144 6.0144 6.0144 6.0144 6.3533 6.3533 6.3533 6.3533 8.3716 8.3716 8.3716 8.3716 8.7718 8.7718 8.7718 8.7718 9.2954 9.2954 9.2954 9.2954 9.8998 9.8998 9.8998 9.8998 10.5405 10.5405 10.5405 10.5405 k = 0.2400 0.1386 0.3058 ( 2432 PWs) bands (ev): -4.5909 -4.5909 -4.5909 -4.5909 4.2343 4.2343 4.2343 4.2343 5.9985 5.9985 5.9985 5.9985 6.3374 6.3374 6.3374 6.3374 8.3550 8.3550 8.3550 8.3550 8.7852 8.7852 8.7852 8.7852 9.3085 9.3085 9.3085 9.3085 9.8962 9.8962 9.8962 9.8962 10.5206 10.5206 10.5206 10.5206 k = 0.2500 0.1443 0.3058 ( 2420 PWs) bands (ev): -4.5609 -4.5609 -4.5609 -4.5609 4.1732 4.1732 4.1732 4.1732 5.9841 5.9841 5.9841 5.9841 6.3215 6.3215 6.3215 6.3215 8.3392 8.3392 8.3392 8.3392 8.7995 8.7995 8.7995 8.7995 9.3173 9.3173 9.3173 9.3173 9.8999 9.8999 9.8999 9.8999 10.5003 10.5003 10.5003 10.5003 k = 0.2600 0.1501 0.3058 ( 2424 PWs) bands (ev): -4.5305 -4.5305 -4.5305 -4.5305 4.1104 4.1104 4.1104 4.1104 5.9710 5.9710 5.9710 5.9710 6.3057 6.3057 6.3057 6.3057 8.3241 8.3241 8.3241 8.3241 8.8144 8.8144 8.8144 8.8144 9.3220 9.3220 9.3220 9.3220 9.9105 9.9105 9.9105 9.9105 10.4794 10.4794 10.4794 10.4794 k = 0.2700 0.1559 0.3058 ( 2420 PWs) bands (ev): -4.4999 -4.4999 -4.4999 -4.4999 4.0464 4.0464 4.0464 4.0464 5.9592 5.9592 5.9592 5.9592 6.2900 6.2900 6.2900 6.2900 8.3101 8.3101 8.3101 8.3101 8.8301 8.8301 8.8301 8.8301 9.3231 9.3231 9.3231 9.3231 9.9274 9.9274 9.9274 9.9274 10.4580 10.4580 10.4580 10.4580 k = 0.2800 0.1617 0.3058 ( 2422 PWs) bands (ev): -4.4690 -4.4690 -4.4690 -4.4690 3.9815 3.9815 3.9815 3.9815 5.9485 5.9485 5.9485 5.9485 6.2745 6.2745 6.2745 6.2745 8.2971 8.2971 8.2971 8.2971 8.8465 8.8465 8.8465 8.8465 9.3210 9.3210 9.3210 9.3210 9.9497 9.9497 9.9497 9.9497 10.4362 10.4362 10.4362 10.4362 k = 0.2900 0.1674 0.3058 ( 2416 PWs) bands (ev): -4.4382 -4.4382 -4.4382 -4.4382 3.9161 3.9161 3.9161 3.9161 5.9387 5.9387 5.9387 5.9387 6.2593 6.2593 6.2593 6.2593 8.2854 8.2854 8.2854 8.2854 8.8634 8.8634 8.8634 8.8634 9.3168 9.3168 9.3168 9.3168 9.9766 9.9766 9.9766 9.9766 10.4142 10.4142 10.4142 10.4142 k = 0.3000 0.1732 0.3058 ( 2424 PWs) bands (ev): -4.4074 -4.4074 -4.4074 -4.4074 3.8507 3.8507 3.8507 3.8507 5.9296 5.9296 5.9296 5.9296 6.2443 6.2443 6.2443 6.2443 8.2748 8.2748 8.2748 8.2748 8.8808 8.8808 8.8808 8.8808 9.3109 9.3109 9.3109 9.3109 10.0071 10.0071 10.0071 10.0071 10.3918 10.3918 10.3918 10.3918 k = 0.3100 0.1790 0.3058 ( 2428 PWs) bands (ev): -4.3768 -4.3768 -4.3768 -4.3768 3.7856 3.7856 3.7856 3.7856 5.9213 5.9213 5.9213 5.9213 6.2297 6.2297 6.2297 6.2297 8.2654 8.2654 8.2654 8.2654 8.8986 8.8986 8.8986 8.8986 9.3039 9.3039 9.3039 9.3039 10.0406 10.0406 10.0406 10.0406 10.3692 10.3692 10.3692 10.3692 k = 0.3200 0.1848 0.3058 ( 2428 PWs) bands (ev): -4.3466 -4.3466 -4.3466 -4.3466 3.7212 3.7212 3.7212 3.7212 5.9136 5.9136 5.9136 5.9136 6.2156 6.2156 6.2156 6.2156 8.2572 8.2572 8.2572 8.2572 8.9169 8.9169 8.9169 8.9169 9.2963 9.2963 9.2963 9.2963 10.0765 10.0765 10.0765 10.0765 10.3467 10.3467 10.3467 10.3467 k = 0.3300 0.1905 0.3058 ( 2428 PWs) bands (ev): -4.3169 -4.3169 -4.3169 -4.3169 3.6579 3.6579 3.6579 3.6579 5.9064 5.9064 5.9064 5.9064 6.2019 6.2019 6.2019 6.2019 8.2503 8.2503 8.2503 8.2503 8.9355 8.9355 8.9355 8.9355 9.2886 9.2886 9.2886 9.2886 10.1138 10.1138 10.1138 10.1138 10.3243 10.3243 10.3243 10.3243 k = 0.3400 0.1963 0.3058 ( 2428 PWs) bands (ev): -4.2877 -4.2877 -4.2877 -4.2877 3.5961 3.5961 3.5961 3.5961 5.8997 5.8997 5.8997 5.8997 6.1887 6.1887 6.1887 6.1887 8.2445 8.2445 8.2445 8.2445 8.9542 8.9542 8.9542 8.9542 9.2808 9.2808 9.2808 9.2808 10.1519 10.1519 10.1519 10.1519 10.3025 10.3025 10.3025 10.3025 k = 0.3500 0.2021 0.3058 ( 2424 PWs) bands (ev): -4.2594 -4.2594 -4.2594 -4.2594 3.5360 3.5360 3.5360 3.5360 5.8933 5.8933 5.8933 5.8933 6.1761 6.1761 6.1761 6.1761 8.2399 8.2399 8.2399 8.2399 8.9731 8.9731 8.9731 8.9731 9.2733 9.2733 9.2733 9.2733 10.1894 10.1894 10.1894 10.1894 10.2824 10.2824 10.2824 10.2824 k = 0.3600 0.2078 0.3058 ( 2420 PWs) bands (ev): -4.2320 -4.2320 -4.2320 -4.2320 3.4782 3.4782 3.4782 3.4782 5.8873 5.8873 5.8873 5.8873 6.1641 6.1641 6.1641 6.1641 8.2363 8.2363 8.2363 8.2363 8.9920 8.9920 8.9920 8.9920 9.2663 9.2663 9.2663 9.2663 10.2193 10.2193 10.2193 10.2193 10.2705 10.2705 10.2705 10.2705 k = 0.3700 0.2136 0.3058 ( 2416 PWs) bands (ev): -4.2057 -4.2057 -4.2057 -4.2057 3.4228 3.4228 3.4228 3.4228 5.8817 5.8817 5.8817 5.8817 6.1527 6.1527 6.1527 6.1527 8.2336 8.2336 8.2336 8.2336 9.0106 9.0106 9.0106 9.0106 9.2597 9.2597 9.2597 9.2597 10.2203 10.2203 10.2203 10.2203 10.2880 10.2880 10.2880 10.2880 k = 0.3800 0.2194 0.3058 ( 2414 PWs) bands (ev): -4.1805 -4.1805 -4.1805 -4.1805 3.3701 3.3701 3.3701 3.3701 5.8763 5.8763 5.8763 5.8763 6.1420 6.1420 6.1420 6.1420 8.2317 8.2317 8.2317 8.2317 9.0288 9.0288 9.0288 9.0288 9.2537 9.2537 9.2537 9.2537 10.2036 10.2036 10.2036 10.2036 10.3234 10.3234 10.3234 10.3234 k = 0.3900 0.2252 0.3058 ( 2414 PWs) bands (ev): -4.1568 -4.1568 -4.1568 -4.1568 3.3206 3.3206 3.3206 3.3206 5.8713 5.8713 5.8713 5.8713 6.1321 6.1321 6.1321 6.1321 8.2306 8.2306 8.2306 8.2306 9.0465 9.0465 9.0465 9.0465 9.2484 9.2484 9.2484 9.2484 10.1842 10.1842 10.1842 10.1842 10.3616 10.3616 10.3616 10.3616 k = 0.4000 0.2309 0.3058 ( 2418 PWs) bands (ev): -4.1345 -4.1345 -4.1345 -4.1345 3.2743 3.2743 3.2743 3.2743 5.8666 5.8666 5.8666 5.8666 6.1229 6.1229 6.1229 6.1229 8.2300 8.2300 8.2300 8.2300 9.0634 9.0634 9.0634 9.0634 9.2438 9.2438 9.2438 9.2438 10.1647 10.1647 10.1647 10.1647 10.3996 10.3996 10.3996 10.3996 k = 0.4100 0.2367 0.3058 ( 2414 PWs) bands (ev): -4.1139 -4.1139 -4.1139 -4.1139 3.2317 3.2317 3.2317 3.2317 5.8623 5.8623 5.8623 5.8623 6.1145 6.1145 6.1145 6.1145 8.2299 8.2299 8.2299 8.2299 9.0794 9.0794 9.0794 9.0794 9.2400 9.2400 9.2400 9.2400 10.1459 10.1459 10.1459 10.1459 10.4365 10.4365 10.4365 10.4365 k = 0.4200 0.2425 0.3058 ( 2418 PWs) bands (ev): -4.0950 -4.0950 -4.0950 -4.0950 3.1928 3.1928 3.1928 3.1928 5.8583 5.8583 5.8583 5.8583 6.1069 6.1069 6.1069 6.1069 8.2302 8.2302 8.2302 8.2302 9.0942 9.0942 9.0942 9.0942 9.2369 9.2369 9.2369 9.2369 10.1281 10.1281 10.1281 10.1281 10.4716 10.4716 10.4716 10.4716 k = 0.4300 0.2483 0.3058 ( 2416 PWs) bands (ev): -4.0781 -4.0781 -4.0781 -4.0781 3.1580 3.1580 3.1580 3.1580 5.8547 5.8547 5.8547 5.8547 6.1002 6.1002 6.1002 6.1002 8.2308 8.2308 8.2308 8.2308 9.1076 9.1076 9.1076 9.1076 9.2347 9.2347 9.2347 9.2347 10.1116 10.1116 10.1116 10.1116 10.5045 10.5045 10.5045 10.5045 k = 0.4400 0.2540 0.3058 ( 2416 PWs) bands (ev): -4.0631 -4.0631 -4.0631 -4.0631 3.1275 3.1275 3.1275 3.1275 5.8516 5.8516 5.8516 5.8516 6.0943 6.0943 6.0943 6.0943 8.2315 8.2315 8.2315 8.2315 9.1192 9.1192 9.1192 9.1192 9.2333 9.2333 9.2333 9.2333 10.0966 10.0966 10.0966 10.0966 10.5344 10.5344 10.5344 10.5344 k = 0.4500 0.2598 0.3058 ( 2424 PWs) bands (ev): -4.0503 -4.0503 -4.0503 -4.0503 3.1013 3.1013 3.1013 3.1013 5.8489 5.8489 5.8489 5.8489 6.0892 6.0892 6.0892 6.0892 8.2323 8.2323 8.2323 8.2323 9.1290 9.1290 9.1290 9.1290 9.2327 9.2327 9.2327 9.2327 10.0834 10.0834 10.0834 10.0834 10.5610 10.5610 10.5610 10.5610 k = 0.4600 0.2656 0.3058 ( 2420 PWs) bands (ev): -4.0397 -4.0397 -4.0397 -4.0397 3.0797 3.0797 3.0797 3.0797 5.8466 5.8466 5.8466 5.8466 6.0851 6.0851 6.0851 6.0851 8.2331 8.2331 8.2331 8.2331 9.1369 9.1369 9.1369 9.1369 9.2327 9.2327 9.2327 9.2327 10.0723 10.0723 10.0723 10.0723 10.5837 10.5837 10.5837 10.5837 k = 0.4700 0.2714 0.3058 ( 2428 PWs) bands (ev): -4.0313 -4.0313 -4.0313 -4.0313 3.0628 3.0628 3.0628 3.0628 5.8449 5.8449 5.8449 5.8449 6.0819 6.0819 6.0819 6.0819 8.2337 8.2337 8.2337 8.2337 9.1428 9.1428 9.1428 9.1428 9.2331 9.2331 9.2331 9.2331 10.0633 10.0633 10.0633 10.0633 10.6019 10.6019 10.6019 10.6019 k = 0.4800 0.2771 0.3058 ( 2424 PWs) bands (ev): -4.0253 -4.0253 -4.0253 -4.0253 3.0506 3.0506 3.0506 3.0506 5.8436 5.8436 5.8436 5.8436 6.0796 6.0796 6.0796 6.0796 8.2343 8.2343 8.2343 8.2343 9.1469 9.1469 9.1469 9.1469 9.2338 9.2338 9.2338 9.2338 10.0568 10.0568 10.0568 10.0568 10.6153 10.6153 10.6153 10.6153 k = 0.4900 0.2829 0.3058 ( 2424 PWs) bands (ev): -4.0217 -4.0217 -4.0217 -4.0217 3.0433 3.0433 3.0433 3.0433 5.8428 5.8428 5.8428 5.8428 6.0782 6.0782 6.0782 6.0782 8.2346 8.2346 8.2346 8.2346 9.1493 9.1493 9.1493 9.1493 9.2342 9.2342 9.2342 9.2342 10.0529 10.0529 10.0529 10.0529 10.6235 10.6235 10.6235 10.6235 k = 0.5000 0.2887 0.3058 ( 2424 PWs) bands (ev): -4.0205 -4.0205 -4.0205 -4.0205 3.0408 3.0408 3.0408 3.0408 5.8426 5.8426 5.8426 5.8426 6.0777 6.0777 6.0777 6.0777 8.2347 8.2347 8.2347 8.2347 9.1501 9.1501 9.1501 9.1501 9.2344 9.2344 9.2344 9.2344 10.0515 10.0515 10.0515 10.0515 10.6262 10.6262 10.6262 10.6262 k = 0.5000 0.2887 0.3058 ( 2424 PWs) bands (ev): -4.0205 -4.0205 -4.0205 -4.0205 3.0408 3.0408 3.0408 3.0408 5.8426 5.8426 5.8426 5.8426 6.0777 6.0777 6.0777 6.0777 8.2347 8.2347 8.2347 8.2347 9.1501 9.1501 9.1501 9.1501 9.2344 9.2344 9.2344 9.2344 10.0515 10.0515 10.0515 10.0515 10.6262 10.6262 10.6262 10.6262 k = 0.4943 0.2986 0.3058 ( 2420 PWs) bands (ev): -4.0203 -4.0203 -4.0201 -4.0201 3.0418 3.0418 3.0422 3.0422 5.8343 5.8343 5.8462 5.8462 6.0703 6.0703 6.0807 6.0807 8.2351 8.2351 8.2370 8.2370 9.1469 9.1469 9.1529 9.1529 9.2315 9.2315 9.2361 9.2361 10.0449 10.0449 10.0455 10.0455 10.6308 10.6308 10.6364 10.6364 k = 0.4885 0.3086 0.3058 ( 2420 PWs) bands (ev): -4.0194 -4.0194 -4.0190 -4.0190 3.0453 3.0453 3.0461 3.0461 5.8211 5.8211 5.8448 5.8448 6.0587 6.0587 6.0795 6.0795 8.2380 8.2380 8.2417 8.2417 9.1432 9.1432 9.1552 9.1552 9.2273 9.2273 9.2364 9.2364 10.0267 10.0267 10.0275 10.0275 10.6492 10.6492 10.6599 10.6599 k = 0.4828 0.3185 0.3058 ( 2416 PWs) bands (ev): -4.0178 -4.0178 -4.0172 -4.0172 3.0512 3.0512 3.0523 3.0523 5.8025 5.8025 5.8377 5.8377 6.0439 6.0439 6.0748 6.0748 8.2434 8.2434 8.2489 8.2489 9.1391 9.1391 9.1571 9.1571 9.2219 9.2219 9.2356 9.2356 10.0000 10.0000 10.0003 10.0003 10.6786 10.6786 10.6938 10.6938 k = 0.4770 0.3285 0.3058 ( 2408 PWs) bands (ev): -4.0156 -4.0156 -4.0148 -4.0148 3.0594 3.0594 3.0609 3.0609 5.7779 5.7779 5.8236 5.8236 6.0275 6.0275 6.0676 6.0676 8.2513 8.2513 8.2584 8.2584 9.1345 9.1345 9.1584 9.1584 9.2154 9.2154 9.2335 9.2335 9.9670 9.9670 9.9679 9.9679 10.7160 10.7160 10.7348 10.7348 k = 0.4713 0.3384 0.3058 ( 2412 PWs) bands (ev): -4.0128 -4.0128 -4.0118 -4.0118 3.0701 3.0701 3.0720 3.0720 5.7468 5.7468 5.8010 5.8010 6.0113 6.0113 6.0589 6.0589 8.2612 8.2612 8.2698 8.2698 9.1293 9.1293 9.1589 9.1589 9.2081 9.2081 9.2303 9.2303 9.9305 9.9305 9.9330 9.9330 10.7581 10.7581 10.7800 10.7800 k = 0.4655 0.3484 0.3058 ( 2412 PWs) bands (ev): -4.0094 -4.0094 -4.0082 -4.0082 3.0832 3.0832 3.0854 3.0854 5.7085 5.7085 5.7687 5.7687 5.9971 5.9971 6.0496 6.0496 8.2731 8.2731 8.2831 8.2831 9.1234 9.1234 9.1580 9.1580 9.2006 9.2006 9.2262 9.2262 9.8929 9.8929 9.8974 9.8974 10.8030 10.8030 10.8273 10.8273 k = 0.4598 0.3584 0.3058 ( 2412 PWs) bands (ev): -4.0054 -4.0054 -4.0040 -4.0040 3.0987 3.0987 3.1013 3.1013 5.6632 5.6632 5.7266 5.7266 5.9856 5.9856 6.0404 6.0404 8.2868 8.2868 8.2979 8.2979 9.1168 9.1168 9.1550 9.1550 9.1939 9.1939 9.2215 9.2215 9.8556 9.8556 9.8624 9.8624 10.8489 10.8489 10.8752 10.8752 k = 0.4540 0.3683 0.3058 ( 2408 PWs) bands (ev): -4.0009 -4.0009 -3.9993 -3.9993 3.1166 3.1166 3.1194 3.1194 5.6109 5.6109 5.6755 5.6755 5.9767 5.9767 6.0318 6.0318 8.3020 8.3020 8.3141 8.3141 9.1092 9.1092 9.1486 9.1486 9.1895 9.1895 9.2165 9.2165 9.8196 9.8196 9.8289 9.8289 10.8947 10.8947 10.9226 10.9226 k = 0.4483 0.3783 0.3058 ( 2410 PWs) bands (ev): -3.9959 -3.9959 -3.9941 -3.9941 3.1368 3.1368 3.1399 3.1399 5.5522 5.5522 5.6165 5.6165 5.9697 5.9697 6.0239 6.0239 8.3184 8.3184 8.3313 8.3313 9.1004 9.1004 9.1384 9.1384 9.1878 9.1878 9.2116 9.2116 9.7856 9.7856 9.7975 9.7975 10.9397 10.9397 10.9688 10.9688 k = 0.4425 0.3882 0.3058 ( 2408 PWs) bands (ev): -3.9904 -3.9904 -3.9884 -3.9884 3.1594 3.1594 3.1628 3.1628 5.4876 5.4876 5.5509 5.5509 5.9643 5.9643 6.0168 6.0168 8.3359 8.3359 8.3494 8.3494 9.0902 9.0902 9.1253 9.1253 9.1883 9.1883 9.2073 9.2073 9.7538 9.7538 9.7683 9.7683 10.9833 10.9833 11.0133 11.0133 k = 0.4368 0.3982 0.3058 ( 2412 PWs) bands (ev): -3.9845 -3.9845 -3.9823 -3.9823 3.1843 3.1843 3.1879 3.1879 5.4179 5.4179 5.4798 5.4798 5.9598 5.9598 6.0104 6.0104 8.3542 8.3542 8.3681 8.3681 9.0786 9.0786 9.1101 9.1101 9.1903 9.1903 9.2039 9.2039 9.7243 9.7243 9.7416 9.7416 11.0253 11.0253 11.0560 11.0560 k = 0.4310 0.4081 0.3058 ( 2412 PWs) bands (ev): -3.9782 -3.9782 -3.9759 -3.9759 3.2115 3.2115 3.2153 3.2153 5.3439 5.3439 5.4042 5.4042 5.9561 5.9561 6.0047 6.0047 8.3731 8.3731 8.3872 8.3872 9.0654 9.0654 9.0935 9.0935 9.1935 9.1935 9.2017 9.2017 9.6972 9.6972 9.7173 9.7173 11.0656 11.0656 11.0966 11.0966 k = 0.4253 0.4181 0.3058 ( 2412 PWs) bands (ev): -3.9716 -3.9716 -3.9691 -3.9691 3.2409 3.2409 3.2449 3.2449 5.2663 5.2663 5.3251 5.3251 5.9528 5.9528 5.9995 5.9995 8.3923 8.3923 8.4066 8.4066 9.0509 9.0509 9.0758 9.0758 9.1978 9.1978 9.2009 9.2009 9.6722 9.6722 9.6951 9.6951 11.1040 11.1040 11.1352 11.1352 k = 0.4195 0.4280 0.3058 ( 2412 PWs) bands (ev): -3.9648 -3.9648 -3.9621 -3.9621 3.2727 3.2727 3.2767 3.2767 5.1858 5.1858 5.2433 5.2433 5.9499 5.9499 5.9949 5.9949 8.4118 8.4118 8.4261 8.4261 9.0352 9.0352 9.0574 9.0574 9.2016 9.2016 9.2031 9.2031 9.6492 9.6492 9.6750 9.6750 11.1406 11.1406 11.1718 11.1718 k = 0.4138 0.4380 0.3058 ( 2408 PWs) bands (ev): -3.9578 -3.9578 -3.9550 -3.9550 3.3066 3.3066 3.3106 3.3106 5.1031 5.1031 5.1594 5.1594 5.9472 5.9472 5.9907 5.9907 8.4314 8.4314 8.4456 8.4456 9.0185 9.0185 9.0386 9.0386 9.2038 9.2038 9.2093 9.2093 9.6280 9.6280 9.6566 9.6566 11.1753 11.1753 11.2065 11.2065 k = 0.4080 0.4479 0.3058 ( 2412 PWs) bands (ev): -3.9507 -3.9507 -3.9477 -3.9477 3.3428 3.3428 3.3466 3.3466 5.0188 5.0188 5.0741 5.0741 5.9447 5.9447 5.9868 5.9868 8.4509 8.4509 8.4648 8.4648 9.0011 9.0011 9.0195 9.0195 9.2073 9.2073 9.2165 9.2165 9.6083 9.6083 9.6398 9.6398 11.2083 11.2083 11.2392 11.2392 k = 0.4023 0.4579 0.3058 ( 2412 PWs) bands (ev): -3.9436 -3.9436 -3.9405 -3.9405 3.3810 3.3810 3.3846 3.3846 4.9335 4.9335 4.9881 4.9881 5.9424 5.9424 5.9832 5.9832 8.4702 8.4702 8.4839 8.4839 8.9832 8.9832 9.0004 9.0004 9.2122 9.2122 9.2248 9.2248 9.5898 9.5898 9.6243 9.6243 11.2394 11.2394 11.2702 11.2702 k = 0.3966 0.4679 0.3058 ( 2416 PWs) bands (ev): -3.9365 -3.9365 -3.9333 -3.9333 3.4214 3.4214 3.4246 3.4246 4.8478 4.8478 4.9020 4.9020 5.9402 5.9402 5.9800 5.9800 8.4891 8.4891 8.5025 8.5025 8.9650 8.9650 8.9813 8.9813 9.2183 9.2183 9.2340 9.2340 9.5724 9.5724 9.6098 9.6098 11.2688 11.2688 11.2993 11.2993 k = 0.3908 0.4778 0.3058 ( 2412 PWs) bands (ev): -3.9296 -3.9296 -3.9262 -3.9262 3.4639 3.4639 3.4664 3.4664 4.7623 4.7623 4.8164 4.8164 5.9382 5.9382 5.9771 5.9771 8.5076 8.5076 8.5208 8.5208 8.9468 8.9468 8.9627 8.9627 9.2256 9.2256 9.2442 9.2442 9.5557 9.5557 9.5963 9.5963 11.2964 11.2964 11.3266 11.3266 k = 0.3851 0.4878 0.3058 ( 2404 PWs) bands (ev): -3.9229 -3.9229 -3.9194 -3.9194 3.5083 3.5083 3.5099 3.5099 4.6773 4.6773 4.7317 4.7317 5.9364 5.9364 5.9745 5.9745 8.5256 8.5256 8.5387 8.5387 8.9288 8.9288 8.9444 8.9444 9.2336 9.2336 9.2553 9.2553 9.5397 9.5397 9.5838 9.5838 11.3223 11.3223 11.3522 11.3522 k = 0.3793 0.4977 0.3058 ( 2404 PWs) bands (ev): -3.9164 -3.9164 -3.9129 -3.9129 3.5547 3.5547 3.5549 3.5549 4.5934 4.5934 4.6486 4.6486 5.9347 5.9347 5.9721 5.9721 8.5429 8.5429 8.5559 8.5559 8.9111 8.9111 8.9268 8.9268 9.2422 9.2422 9.2671 9.2671 9.5242 9.5242 9.5719 9.5719 11.3461 11.3461 11.3758 11.3758 k = 0.3736 0.5077 0.3058 ( 2404 PWs) bands (ev): -3.9104 -3.9104 -3.9068 -3.9068 3.6012 3.6012 3.6030 3.6030 4.5111 4.5111 4.5677 4.5677 5.9331 5.9331 5.9700 5.9700 8.5592 8.5592 8.5723 8.5723 8.8939 8.8939 8.9100 8.9100 9.2512 9.2512 9.2796 9.2796 9.5092 9.5092 9.5609 9.5609 11.3679 11.3679 11.3973 11.3973 k = 0.3678 0.5176 0.3058 ( 2398 PWs) bands (ev): -3.9049 -3.9049 -3.9012 -3.9012 3.6485 3.6485 3.6530 3.6530 4.4307 4.4307 4.4896 4.4896 5.9318 5.9318 5.9682 5.9682 8.5746 8.5746 8.5880 8.5880 8.8776 8.8776 8.8942 8.8942 9.2604 9.2604 9.2928 9.2928 9.4945 9.4945 9.5507 9.5507 11.3876 11.3876 11.4168 11.4168 k = 0.3621 0.5276 0.3058 ( 2394 PWs) bands (ev): -3.9000 -3.9000 -3.8962 -3.8962 3.6962 3.6962 3.7047 3.7047 4.3527 4.3527 4.4153 4.4153 5.9306 5.9306 5.9667 5.9667 8.5887 8.5887 8.6025 8.6025 8.8623 8.8623 8.8798 8.8798 9.2692 9.2692 9.3061 9.3061 9.4803 9.4803 9.5415 9.5415 11.4049 11.4049 11.4339 11.4339 k = 0.3563 0.5375 0.3058 ( 2398 PWs) bands (ev): -3.8958 -3.8958 -3.8919 -3.8919 3.7434 3.7434 3.7577 3.7577 4.2776 4.2776 4.3458 4.3458 5.9295 5.9295 5.9654 5.9654 8.6010 8.6010 8.6155 8.6155 8.8485 8.8485 8.8671 8.8671 9.2773 9.2773 9.3195 9.3195 9.4664 9.4664 9.5333 9.5333 11.4195 11.4195 11.4484 11.4484 k = 0.3506 0.5475 0.3058 ( 2396 PWs) bands (ev): -3.8923 -3.8923 -3.8884 -3.8884 3.7884 3.7884 3.8117 3.8117 4.2061 4.2061 4.2831 4.2831 5.9288 5.9288 5.9644 5.9644 8.6113 8.6113 8.6267 8.6267 8.8367 8.8367 8.8564 8.8564 9.2845 9.2845 9.3326 9.3326 9.4532 9.4532 9.5265 9.5265 11.4314 11.4314 11.4602 11.4602 k = 0.3448 0.5574 0.3058 ( 2396 PWs) bands (ev): -3.8897 -3.8897 -3.8858 -3.8858 3.8282 3.8282 3.8656 3.8656 4.1395 4.1395 4.2305 4.2305 5.9282 5.9282 5.9637 5.9637 8.6191 8.6191 8.6354 8.6354 8.8275 8.8275 8.8484 8.8484 9.2901 9.2901 9.3445 9.3445 9.4414 9.4414 9.5213 9.5213 11.4402 11.4402 11.4689 11.4689 k = 0.3391 0.5674 0.3058 ( 2396 PWs) bands (ev): -3.8881 -3.8881 -3.8842 -3.8842 3.8572 3.8572 3.9154 3.9154 4.0819 4.0819 4.1936 4.1936 5.9278 5.9278 5.9632 5.9632 8.6240 8.6240 8.6409 8.6409 8.8216 8.8216 8.8434 8.8434 9.2937 9.2937 9.3534 9.3534 9.4326 9.4326 9.5180 9.5180 11.4456 11.4456 11.4744 11.4744 k = 0.3333 0.5774 0.3058 ( 2400 PWs) bands (ev): -3.8876 -3.8876 -3.8836 -3.8836 3.8681 3.8681 3.9419 3.9419 4.0528 4.0528 4.1801 4.1801 5.9277 5.9277 5.9631 5.9631 8.6256 8.6256 8.6428 8.6428 8.8196 8.8196 8.8416 8.8416 9.2950 9.2950 9.3570 9.3570 9.4291 9.4291 9.5169 9.5169 11.4475 11.4475 11.4762 11.4762 k = 0.3333 0.5774 0.3058 ( 2400 PWs) bands (ev): -3.8876 -3.8876 -3.8836 -3.8836 3.8681 3.8681 3.9419 3.9419 4.0528 4.0528 4.1801 4.1801 5.9277 5.9277 5.9631 5.9631 8.6256 8.6256 8.6428 8.6428 8.8196 8.8196 8.8416 8.8416 9.2950 9.2950 9.3570 9.3570 9.4291 9.4291 9.5169 9.5169 11.4475 11.4475 11.4762 11.4762 k = 0.3276 0.5674 0.3058 ( 2392 PWs) bands (ev): -3.8882 -3.8882 -3.8842 -3.8842 3.8577 3.8577 3.9163 3.9163 4.0811 4.0811 4.1932 4.1932 5.9278 5.9278 5.9632 5.9632 8.6240 8.6240 8.6410 8.6410 8.8216 8.8216 8.8434 8.8434 9.2937 9.2937 9.3534 9.3534 9.4327 9.4327 9.5181 9.5181 11.4456 11.4456 11.4743 11.4743 k = 0.3218 0.5574 0.3058 ( 2392 PWs) bands (ev): -3.8900 -3.8900 -3.8860 -3.8860 3.8313 3.8313 3.8701 3.8701 4.1353 4.1353 4.2277 4.2277 5.9282 5.9282 5.9637 5.9637 8.6195 8.6195 8.6357 8.6357 8.8273 8.8273 8.8481 8.8481 9.2898 9.2898 9.3440 9.3440 9.4417 9.4417 9.5214 9.5214 11.4396 11.4396 11.4684 11.4684 k = 0.3161 0.5475 0.3058 ( 2390 PWs) bands (ev): -3.8931 -3.8931 -3.8891 -3.8891 3.7972 3.7972 3.8225 3.8225 4.1964 4.1964 4.2754 4.2754 5.9288 5.9288 5.9644 5.9644 8.6124 8.6124 8.6276 8.6276 8.8359 8.8359 8.8554 8.8554 9.2835 9.2835 9.3313 9.3313 9.4538 9.4538 9.5267 9.5267 11.4295 11.4295 11.4582 11.4582 k = 0.3103 0.5375 0.3058 ( 2394 PWs) bands (ev): -3.8975 -3.8975 -3.8936 -3.8936 3.7609 3.7609 3.7775 3.7775 4.2605 4.2605 4.3310 4.3310 5.9297 5.9297 5.9654 5.9654 8.6033 8.6033 8.6176 8.6176 8.8468 8.8468 8.8648 8.8648 9.2749 9.2749 9.3167 9.3167 9.4673 9.4673 9.5336 9.5336 11.4152 11.4152 11.4439 11.4439 k = 0.3046 0.5276 0.3058 ( 2394 PWs) bands (ev): -3.9034 -3.9034 -3.8996 -3.8996 3.7253 3.7253 3.7363 3.7363 4.3264 4.3264 4.3914 4.3914 5.9308 5.9308 5.9667 5.9667 8.5927 8.5927 8.6061 8.6061 8.8593 8.8593 8.8756 8.8756 9.2646 9.2646 9.3014 9.3014 9.4814 9.4814 9.5419 9.5419 11.3966 11.3966 11.4252 11.4252 k = 0.2989 0.5176 0.3058 ( 2394 PWs) bands (ev): -3.9107 -3.9107 -3.9070 -3.9070 3.6921 3.6921 3.6992 3.6992 4.3937 4.3937 4.4550 4.4550 5.9322 5.9322 5.9682 5.9682 8.5812 8.5812 8.5939 8.5939 8.8727 8.8727 8.8873 8.8873 9.2529 9.2529 9.2856 9.2856 9.4956 9.4956 9.5510 9.5510 11.3739 11.3739 11.4024 11.4024 k = 0.2931 0.5077 0.3058 ( 2396 PWs) bands (ev): -3.9196 -3.9196 -3.9159 -3.9159 3.6622 3.6622 3.6666 3.6666 4.4620 4.4620 4.5209 4.5209 5.9338 5.9338 5.9700 5.9700 8.5690 8.5690 8.5811 8.5811 8.8866 8.8866 8.8995 8.8995 9.2403 9.2403 9.2698 9.2698 9.5097 9.5097 9.5607 9.5607 11.3472 11.3472 11.3756 11.3756 k = 0.2874 0.4977 0.3058 ( 2404 PWs) bands (ev): -3.9299 -3.9299 -3.9264 -3.9264 3.6361 3.6361 3.6386 3.6386 4.5313 4.5313 4.5885 4.5885 5.9357 5.9357 5.9721 5.9721 8.5563 8.5563 8.5680 8.5680 8.9005 8.9005 8.9116 8.9116 9.2271 9.2271 9.2543 9.2543 9.5236 9.5236 9.5708 9.5708 11.3167 11.3167 11.3450 11.3450 k = 0.2816 0.4878 0.3058 ( 2408 PWs) bands (ev): -3.9418 -3.9418 -3.9384 -3.9384 3.6143 3.6143 3.6154 3.6154 4.6012 4.6012 4.6573 4.6573 5.9378 5.9378 5.9744 5.9744 8.5436 8.5436 8.5551 8.5551 8.9140 8.9140 8.9231 8.9231 9.2139 9.2139 9.2395 9.2395 9.5370 9.5370 9.5809 9.5809 11.2830 11.2830 11.3111 11.3111 k = 0.2759 0.4778 0.3058 ( 2412 PWs) bands (ev): -3.9553 -3.9553 -3.9520 -3.9520 3.5967 3.5967 3.5969 3.5969 4.6717 4.6717 4.7272 4.7272 5.9402 5.9402 5.9769 5.9769 8.5308 8.5308 8.5423 8.5423 8.9266 8.9266 8.9337 8.9337 9.2012 9.2012 9.2258 9.2258 9.5501 9.5501 9.5910 9.5910 11.2463 11.2463 11.2741 11.2741 k = 0.2701 0.4679 0.3058 ( 2416 PWs) bands (ev): -3.9704 -3.9704 -3.9671 -3.9671 3.5832 3.5832 3.5837 3.5837 4.7427 4.7427 4.7977 4.7977 5.9427 5.9427 5.9797 5.9797 8.5182 8.5182 8.5298 8.5298 8.9375 8.9375 8.9426 8.9426 9.1898 9.1898 9.2139 9.2139 9.5625 9.5625 9.6009 9.6009 11.2071 11.2071 11.2347 11.2347 k = 0.2644 0.4579 0.3058 ( 2416 PWs) bands (ev): -3.9869 -3.9869 -3.9838 -3.9838 3.5742 3.5742 3.5753 3.5753 4.8138 4.8138 4.8687 4.8687 5.9456 5.9456 5.9826 5.9826 8.5059 8.5059 8.5177 8.5177 8.9461 8.9461 8.9492 8.9492 9.1804 9.1804 9.2045 9.2045 9.5744 9.5744 9.6104 9.6104 11.1659 11.1659 11.1932 11.1932 k = 0.2586 0.4479 0.3058 ( 2416 PWs) bands (ev): -4.0050 -4.0050 -4.0020 -4.0020 3.5700 3.5700 3.5714 3.5714 4.8851 4.8851 4.9399 4.9399 5.9486 5.9486 5.9858 5.9858 8.4940 8.4940 8.5062 8.5062 8.9515 8.9515 8.9529 8.9529 9.1741 9.1741 9.1983 9.1983 9.5857 9.5857 9.6196 9.6196 11.1232 11.1232 11.1502 11.1502 k = 0.2529 0.4380 0.3058 ( 2420 PWs) bands (ev): -4.0245 -4.0245 -4.0216 -4.0216 3.5705 3.5705 3.5721 3.5721 4.9563 4.9563 5.0111 5.0111 5.9518 5.9518 5.9891 5.9891 8.4825 8.4825 8.4952 8.4952 8.9530 8.9530 8.9530 8.9530 9.1715 9.1715 9.1957 9.1957 9.5962 9.5962 9.6282 9.6282 11.0794 11.0794 11.1061 11.1061 k = 0.2471 0.4280 0.3058 ( 2424 PWs) bands (ev): -4.0454 -4.0454 -4.0427 -4.0427 3.5755 3.5755 3.5773 3.5773 5.0273 5.0273 5.0822 5.0822 5.9552 5.9552 5.9925 5.9925 8.4715 8.4715 8.4849 8.4849 8.9494 8.9494 8.9502 8.9502 9.1730 9.1730 9.1970 9.1970 9.6059 9.6059 9.6362 9.6362 11.0351 11.0351 11.0615 11.0615 k = 0.2414 0.4181 0.3058 ( 2436 PWs) bands (ev): -4.0677 -4.0677 -4.0651 -4.0651 3.5851 3.5851 3.5869 3.5869 5.0979 5.0979 5.1529 5.1529 5.9589 5.9589 5.9962 5.9962 8.4612 8.4612 8.4753 8.4753 8.9422 8.9422 8.9431 8.9431 9.1786 9.1786 9.2021 9.2021 9.6146 9.6146 9.6435 9.6435 10.9908 10.9908 11.0169 11.0169 k = 0.2356 0.4081 0.3058 ( 2432 PWs) bands (ev): -4.0913 -4.0913 -4.0888 -4.0888 3.5990 3.5990 3.6008 3.6008 5.1679 5.1679 5.2231 5.2231 5.9628 5.9628 6.0000 6.0000 8.4516 8.4516 8.4667 8.4667 8.9320 8.9320 8.9325 8.9325 9.1879 9.1879 9.2107 9.2107 9.6226 9.6226 9.6502 9.6502 10.9470 10.9470 10.9728 10.9728 k = 0.2299 0.3982 0.3058 ( 2436 PWs) bands (ev): -4.1161 -4.1161 -4.1137 -4.1137 3.6171 3.6171 3.6189 3.6189 5.2371 5.2371 5.2924 5.2924 5.9669 5.9669 6.0039 6.0039 8.4428 8.4428 8.4589 8.4589 8.9192 8.9192 8.9194 8.9194 9.2001 9.2001 9.2221 9.2221 9.6294 9.6294 9.6560 9.6560 10.9040 10.9040 10.9295 10.9295 k = 0.2241 0.3882 0.3058 ( 2436 PWs) bands (ev): -4.1420 -4.1420 -4.1398 -4.1398 3.6393 3.6393 3.6410 3.6410 5.3054 5.3054 5.3607 5.3607 5.9713 5.9713 6.0080 6.0080 8.4349 8.4349 8.4522 8.4522 8.9038 8.9038 8.9050 8.9050 9.2144 9.2144 9.2358 9.2358 9.6350 9.6350 9.6609 9.6609 10.8624 10.8624 10.8875 10.8875 k = 0.2184 0.3783 0.3058 ( 2428 PWs) bands (ev): -4.1689 -4.1689 -4.1668 -4.1668 3.6654 3.6654 3.6670 3.6670 5.3726 5.3726 5.4278 5.4278 5.9761 5.9761 6.0124 6.0124 8.4279 8.4279 8.4465 8.4465 8.8872 8.8872 8.8896 8.8896 9.2302 9.2302 9.2514 9.2514 9.6395 9.6395 9.6649 9.6649 10.8225 10.8225 10.8474 10.8474 k = 0.2126 0.3683 0.3058 ( 2428 PWs) bands (ev): -4.1967 -4.1967 -4.1948 -4.1948 3.6951 3.6951 3.6966 3.6966 5.4385 5.4385 5.4934 5.4934 5.9813 5.9813 6.0169 6.0169 8.4219 8.4219 8.4419 8.4419 8.8696 8.8696 8.8734 8.8734 9.2471 9.2471 9.2683 9.2683 9.6426 9.6426 9.6679 9.6679 10.7848 10.7848 10.8094 10.8094 k = 0.2069 0.3584 0.3058 ( 2428 PWs) bands (ev): -4.2254 -4.2254 -4.2236 -4.2236 3.7282 3.7282 3.7296 3.7296 5.5028 5.5028 5.5571 5.5571 5.9870 5.9870 6.0217 6.0217 8.4168 8.4168 8.4383 8.4383 8.8519 8.8519 8.8570 8.8570 9.2645 9.2645 9.2862 9.2862 9.6442 9.6442 9.6699 9.6699 10.7496 10.7496 10.7738 10.7738 k = 0.2011 0.3484 0.3058 ( 2428 PWs) bands (ev): -4.2547 -4.2547 -4.2531 -4.2531 3.7646 3.7646 3.7658 3.7658 5.5654 5.5654 5.6188 5.6188 5.9934 5.9934 6.0269 6.0269 8.4128 8.4128 8.4359 8.4359 8.8338 8.8338 8.8405 8.8405 9.2822 9.2822 9.3049 9.3049 9.6444 9.6444 9.6711 9.6711 10.7173 10.7173 10.7410 10.7410 k = 0.1954 0.3384 0.3058 ( 2428 PWs) bands (ev): -4.2847 -4.2847 -4.2832 -4.2832 3.8038 3.8038 3.8050 3.8050 5.6260 5.6260 5.6780 5.6780 6.0007 6.0007 6.0326 6.0326 8.4099 8.4099 8.4347 8.4347 8.8160 8.8160 8.8242 8.8242 9.2997 9.2997 9.3240 9.3240 9.6433 9.6433 9.6715 9.6715 10.6881 10.6881 10.7113 10.7113 k = 0.1897 0.3285 0.3058 ( 2432 PWs) bands (ev): -4.3152 -4.3152 -4.3138 -4.3138 3.8457 3.8457 3.8468 3.8468 5.6844 5.6844 5.7341 5.7341 6.0094 6.0094 6.0390 6.0390 8.4081 8.4081 8.4347 8.4347 8.7985 8.7985 8.8084 8.8084 9.3164 9.3164 9.3431 9.3431 9.6409 9.6409 9.6713 9.6713 10.6622 10.6622 10.6850 10.6850 k = 0.1839 0.3185 0.3058 ( 2432 PWs) bands (ev): -4.3460 -4.3460 -4.3447 -4.3447 3.8900 3.8900 3.8909 3.8909 5.7402 5.7402 5.7866 5.7866 6.0201 6.0201 6.0463 6.0463 8.4074 8.4074 8.4359 8.4359 8.7816 8.7816 8.7932 8.7932 9.3320 9.3320 9.3618 9.3618 9.6376 9.6376 9.6710 9.6710 10.6400 10.6400 10.6621 10.6621 k = 0.1782 0.3086 0.3058 ( 2430 PWs) bands (ev): -4.3772 -4.3772 -4.3760 -4.3760 3.9363 3.9363 3.9372 3.9372 5.7930 5.7930 5.8346 5.8346 6.0335 6.0335 6.0549 6.0549 8.4079 8.4079 8.4383 8.4383 8.7654 8.7654 8.7789 8.7789 9.3457 9.3457 9.3793 9.3793 9.6342 9.6342 9.6713 9.6713 10.6214 10.6214 10.6428 10.6428 k = 0.1724 0.2986 0.3058 ( 2430 PWs) bands (ev): -4.4084 -4.4084 -4.4074 -4.4074 3.9843 3.9843 3.9851 3.9851 5.8423 5.8423 5.8769 5.8769 6.0509 6.0509 6.0653 6.0653 8.4094 8.4094 8.4417 8.4417 8.7500 8.7500 8.7653 8.7653 9.3567 9.3567 9.3946 9.3946 9.6318 9.6318 9.6731 9.6731 10.6065 10.6065 10.6271 10.6271 k = 0.1667 0.2887 0.3058 ( 2422 PWs) bands (ev): -4.4398 -4.4398 -4.4388 -4.4388 4.0337 4.0337 4.0345 4.0345 5.8875 5.8875 5.9125 5.9125 6.0731 6.0731 6.0782 6.0782 8.4120 8.4120 8.4462 8.4462 8.7356 8.7356 8.7528 8.7528 9.3641 9.3641 9.4060 9.4060 9.6322 9.6322 9.6773 9.6773 10.5953 10.5953 10.6150 10.6150 k = 0.1609 0.2787 0.3058 ( 2422 PWs) bands (ev): -4.4711 -4.4711 -4.4702 -4.4702 4.0841 4.0841 4.0848 4.0848 5.9277 5.9277 5.9412 5.9412 6.0945 6.0945 6.1004 6.1004 8.4157 8.4157 8.4518 8.4518 8.7222 8.7222 8.7412 8.7412 9.3670 9.3670 9.4118 9.4118 9.6371 9.6371 9.6849 9.6849 10.5876 10.5876 10.6063 10.6063 k = 0.1552 0.2688 0.3058 ( 2422 PWs) bands (ev): -4.5022 -4.5022 -4.5014 -4.5014 4.1352 4.1352 4.1358 4.1358 5.9622 5.9622 5.9643 5.9643 6.1149 6.1149 6.1318 6.1318 8.4203 8.4203 8.4582 8.4582 8.7099 8.7099 8.7307 8.7307 9.3649 9.3649 9.4108 9.4108 9.6482 9.6482 9.6968 9.6968 10.5831 10.5831 10.6009 10.6009 k = 0.1494 0.2588 0.3058 ( 2422 PWs) bands (ev): -4.5330 -4.5330 -4.5323 -4.5323 4.1865 4.1865 4.1871 4.1871 5.9835 5.9835 5.9911 5.9911 6.1396 6.1396 6.1655 6.1655 8.4258 8.4258 8.4654 8.4654 8.6986 8.6986 8.7212 8.7212 9.3575 9.3575 9.4026 9.4026 9.6659 9.6659 9.7133 9.7133 10.5817 10.5817 10.5985 10.5985 k = 0.1437 0.2489 0.3058 ( 2422 PWs) bands (ev): -4.5635 -4.5635 -4.5629 -4.5629 4.2377 4.2377 4.2383 4.2383 6.0005 6.0005 6.0151 6.0151 6.1678 6.1678 6.1999 6.1999 8.4321 8.4321 8.4734 8.4734 8.6885 8.6885 8.7128 8.7128 9.3451 9.3451 9.3880 9.3880 9.6898 9.6898 9.7347 9.7347 10.5830 10.5830 10.5989 10.5989 k = 0.1379 0.2389 0.3058 ( 2424 PWs) bands (ev): -4.5936 -4.5936 -4.5930 -4.5930 4.2883 4.2883 4.2889 4.2889 6.0167 6.0167 6.0358 6.0358 6.1981 6.1981 6.2339 6.2339 8.4392 8.4392 8.4820 8.4820 8.6796 8.6796 8.7054 8.7054 9.3283 9.3283 9.3684 9.3684 9.7190 9.7190 9.7604 9.7604 10.5868 10.5868 10.6017 10.6017 k = 0.1322 0.2289 0.3058 ( 2420 PWs) bands (ev): -4.6231 -4.6231 -4.6226 -4.6226 4.3380 4.3380 4.3386 4.3386 6.0330 6.0330 6.0548 6.0548 6.2293 6.2293 6.2669 6.2669 8.4471 8.4471 8.4911 8.4911 8.6717 8.6717 8.6990 8.6990 9.3079 9.3079 9.3448 9.3448 9.7527 9.7527 9.7904 9.7904 10.5926 10.5926 10.6066 10.6066 k = 0.1264 0.2190 0.3058 ( 2426 PWs) bands (ev): -4.6519 -4.6519 -4.6515 -4.6515 4.3865 4.3865 4.3871 4.3871 6.0499 6.0499 6.0732 6.0732 6.2603 6.2603 6.2983 6.2983 8.4556 8.4556 8.5006 8.5006 8.6648 8.6648 8.6934 8.6934 9.2843 9.2843 9.3182 9.3182 9.7902 9.7902 9.8240 9.8240 10.6002 10.6002 10.6132 10.6132 k = 0.1207 0.2090 0.3058 ( 2422 PWs) bands (ev): -4.6801 -4.6801 -4.6797 -4.6797 4.4333 4.4333 4.4339 4.4339 6.0678 6.0678 6.0918 6.0918 6.2904 6.2904 6.3280 6.3280 8.4646 8.4646 8.5104 8.5104 8.6591 8.6591 8.6888 8.6888 9.2584 9.2584 9.2893 9.2893 9.8310 9.8310 9.8611 9.8611 10.6092 10.6092 10.6214 10.6214 k = 0.1149 0.1991 0.3058 ( 2430 PWs) bands (ev): -4.7074 -4.7074 -4.7071 -4.7071 4.4781 4.4781 4.4787 4.4787 6.0871 6.0871 6.1111 6.1111 6.3193 6.3193 6.3559 6.3559 8.4741 8.4741 8.5203 8.5203 8.6543 8.6543 8.6848 8.6848 9.2306 9.2306 9.2588 9.2588 9.8747 9.8747 9.9013 9.9013 10.6194 10.6194 10.6308 10.6308 k = 0.1092 0.1891 0.3058 ( 2430 PWs) bands (ev): -4.7339 -4.7339 -4.7336 -4.7336 4.5206 4.5206 4.5212 4.5212 6.1078 6.1078 6.1315 6.1315 6.3468 6.3468 6.3819 6.3819 8.4840 8.4840 8.5303 8.5303 8.6505 8.6505 8.6815 8.6815 9.2015 9.2015 9.2272 9.2272 9.9211 9.9211 9.9443 9.9443 10.6304 10.6304 10.6410 10.6410 k = 0.1034 0.1792 0.3058 ( 2430 PWs) bands (ev): -4.7594 -4.7594 -4.7591 -4.7591 4.5606 4.5606 4.5612 4.5612 6.1301 6.1301 6.1532 6.1532 6.3727 6.3727 6.4060 6.4060 8.4943 8.4943 8.5404 8.5404 8.6475 8.6475 8.6788 8.6788 9.1715 9.1715 9.1947 9.1947 9.9700 9.9700 9.9900 9.9900 10.6421 10.6421 10.6519 10.6519 k = 0.0977 0.1692 0.3058 ( 2434 PWs) bands (ev): -4.7839 -4.7839 -4.7837 -4.7837 4.5978 4.5978 4.5984 4.5984 6.1539 6.1539 6.1761 6.1761 6.3970 6.3970 6.4283 6.4283 8.5049 8.5049 8.5504 8.5504 8.6452 8.6452 8.6766 8.6766 9.1408 9.1408 9.1618 9.1618 10.0210 10.0210 10.0380 10.0380 10.6541 10.6541 10.6633 10.6633 k = 0.0920 0.1593 0.3058 ( 2438 PWs) bands (ev): -4.8073 -4.8073 -4.8072 -4.8072 4.6322 4.6322 4.6327 4.6327 6.1791 6.1791 6.2003 6.2003 6.4198 6.4198 6.4489 6.4489 8.5157 8.5157 8.5603 8.5603 8.6435 8.6435 8.6747 8.6747 9.1099 9.1099 9.1288 9.1288 10.0739 10.0739 10.0881 10.0881 10.6663 10.6663 10.6748 10.6748 k = 0.0862 0.1493 0.3058 ( 2434 PWs) bands (ev): -4.8296 -4.8296 -4.8295 -4.8295 4.6636 4.6636 4.6641 4.6641 6.2056 6.2056 6.2256 6.2256 6.4412 6.4412 6.4679 6.4679 8.5266 8.5266 8.5699 8.5699 8.6424 8.6424 8.6732 8.6732 9.0791 9.0791 9.0961 9.0961 10.1285 10.1285 10.1401 10.1401 10.6786 10.6786 10.6864 10.6864 k = 0.0805 0.1394 0.3058 ( 2436 PWs) bands (ev): -4.8507 -4.8507 -4.8506 -4.8506 4.6921 4.6921 4.6926 4.6926 6.2331 6.2331 6.2517 6.2517 6.4610 6.4610 6.4854 6.4854 8.5375 8.5375 8.5792 8.5792 8.6416 8.6416 8.6718 8.6718 9.0486 9.0486 9.0637 9.0637 10.1843 10.1843 10.1935 10.1935 10.6907 10.6907 10.6979 10.6979 k = 0.0747 0.1294 0.3058 ( 2440 PWs) bands (ev): -4.8706 -4.8706 -4.8705 -4.8705 4.7177 4.7177 4.7181 4.7181 6.2612 6.2612 6.2782 6.2782 6.4796 6.4796 6.5015 6.5015 8.5483 8.5483 8.5882 8.5882 8.6412 8.6412 8.6706 8.6706 9.0187 9.0187 9.0320 9.0320 10.2409 10.2409 10.2480 10.2480 10.7026 10.7026 10.7093 10.7093 k = 0.0690 0.1195 0.3058 ( 2440 PWs) bands (ev): -4.8892 -4.8892 -4.8891 -4.8891 4.7404 4.7404 4.7408 4.7408 6.2895 6.2895 6.3048 6.3048 6.4971 6.4971 6.5164 6.5164 8.5589 8.5589 8.5966 8.5966 8.6412 8.6412 8.6694 8.6694 8.9898 8.9898 9.0013 9.0013 10.2979 10.2979 10.3031 10.3031 10.7143 10.7143 10.7204 10.7204 k = 0.0632 0.1095 0.3058 ( 2440 PWs) bands (ev): -4.9064 -4.9064 -4.9064 -4.9064 4.7605 4.7605 4.7608 4.7608 6.3175 6.3175 6.3310 6.3310 6.5135 6.5135 6.5302 6.5302 8.5693 8.5693 8.6045 8.6045 8.6413 8.6413 8.6682 8.6682 8.9621 8.9621 8.9718 8.9718 10.3546 10.3546 10.3582 10.3582 10.7258 10.7258 10.7312 10.7312 k = 0.0575 0.0995 0.3058 ( 2440 PWs) bands (ev): -4.9223 -4.9223 -4.9223 -4.9223 4.7780 4.7780 4.7782 4.7782 6.3448 6.3448 6.3564 6.3564 6.5290 6.5290 6.5430 6.5430 8.5793 8.5793 8.6116 8.6116 8.6416 8.6416 8.6668 8.6668 8.9359 8.9359 8.9439 8.9439 10.4103 10.4103 10.4125 10.4125 10.7369 10.7369 10.7418 10.7418 k = 0.0517 0.0896 0.3058 ( 2436 PWs) bands (ev): -4.9368 -4.9368 -4.9368 -4.9368 4.7931 4.7931 4.7932 4.7932 6.3707 6.3707 6.3803 6.3803 6.5436 6.5436 6.5551 6.5551 8.5889 8.5889 8.6181 8.6181 8.6420 8.6420 8.6654 8.6654 8.9115 8.9115 8.9179 8.9179 10.4641 10.4641 10.4652 10.4652 10.7479 10.7479 10.7522 10.7522 k = 0.0460 0.0796 0.3058 ( 2436 PWs) bands (ev): -4.9498 -4.9498 -4.9498 -4.9498 4.8060 4.8060 4.8061 4.8061 6.3948 6.3948 6.4023 6.4023 6.5575 6.5575 6.5665 6.5665 8.5979 8.5979 8.6235 8.6235 8.6426 8.6426 8.6637 8.6637 8.8890 8.8890 8.8940 8.8940 10.5151 10.5151 10.5153 10.5153 10.7589 10.7589 10.7626 10.7626 k = 0.0402 0.0697 0.3058 ( 2436 PWs) bands (ev): -4.9614 -4.9614 -4.9614 -4.9614 4.8169 4.8169 4.8170 4.8170 6.4165 6.4165 6.4221 6.4221 6.5707 6.5707 6.5772 6.5772 8.6063 8.6063 8.6279 8.6279 8.6434 8.6434 8.6617 8.6617 8.8688 8.8688 8.8724 8.8724 10.5616 10.5616 10.5619 10.5619 10.7702 10.7702 10.7732 10.7732 k = 0.0345 0.0597 0.3058 ( 2440 PWs) bands (ev): -4.9715 -4.9715 -4.9715 -4.9715 4.8259 4.8259 4.8260 4.8260 6.4354 6.4354 6.4393 6.4393 6.5830 6.5830 6.5874 6.5874 8.6139 8.6139 8.6312 8.6312 8.6445 8.6445 8.6595 8.6595 8.8510 8.8510 8.8534 8.8534 10.6028 10.6028 10.6034 10.6034 10.7821 10.7821 10.7844 10.7844 k = 0.0287 0.0498 0.3058 ( 2448 PWs) bands (ev): -4.9801 -4.9801 -4.9801 -4.9801 4.8333 4.8333 4.8333 4.8333 6.4513 6.4513 6.4537 6.4537 6.5941 6.5941 6.5968 6.5968 8.6206 8.6206 8.6333 8.6333 8.6457 8.6457 8.6570 8.6570 8.8358 8.8358 8.8373 8.8373 10.6375 10.6375 10.6381 10.6381 10.7948 10.7948 10.7964 10.7964 k = 0.0230 0.0398 0.3058 ( 2452 PWs) bands (ev): -4.9871 -4.9871 -4.9871 -4.9871 4.8391 4.8391 4.8391 4.8391 6.4641 6.4641 6.4654 6.4654 6.6039 6.6039 6.6054 6.6054 8.6264 8.6264 8.6347 8.6347 8.6469 8.6469 8.6544 8.6544 8.8233 8.8233 8.8241 8.8241 10.6650 10.6650 10.6654 10.6654 10.8081 10.8081 10.8091 10.8091 k = 0.0172 0.0299 0.3058 ( 2452 PWs) bands (ev): -4.9926 -4.9926 -4.9926 -4.9926 4.8435 4.8435 4.8435 4.8435 6.4738 6.4738 6.4744 6.4744 6.6120 6.6120 6.6126 6.6126 8.6312 8.6312 8.6356 8.6356 8.6478 8.6478 8.6519 8.6519 8.8136 8.8136 8.8139 8.8139 10.6850 10.6850 10.6852 10.6852 10.8212 10.8212 10.8216 10.8216 k = 0.0115 0.0199 0.3058 ( 2452 PWs) bands (ev): -4.9965 -4.9965 -4.9965 -4.9965 4.8466 4.8466 4.8466 4.8466 6.4806 6.4806 6.4808 6.4808 6.6179 6.6179 6.6181 6.6181 8.6348 8.6348 8.6365 8.6365 8.6482 8.6482 8.6497 8.6497 8.8067 8.8067 8.8068 8.8068 10.6981 10.6981 10.6982 10.6982 10.8323 10.8323 10.8324 10.8324 k = 0.0057 0.0100 0.3058 ( 2452 PWs) bands (ev): -4.9989 -4.9989 -4.9989 -4.9989 4.8484 4.8484 4.8484 4.8484 6.4845 6.4845 6.4845 6.4845 6.6216 6.6216 6.6217 6.6217 8.6370 8.6370 8.6372 8.6372 8.6482 8.6482 8.6484 8.6484 8.8025 8.8025 8.8026 8.8026 10.7055 10.7055 10.7055 10.7055 10.8398 10.8398 10.8398 10.8398 k = 0.0000 0.0000 0.3058 ( 2436 PWs) bands (ev): -4.9996 -4.9996 -4.9996 -4.9996 4.8490 4.8490 4.8490 4.8490 6.4859 6.4859 6.4859 6.4859 6.6229 6.6229 6.6229 6.6229 8.6377 8.6377 8.6377 8.6377 8.6481 8.6481 8.6481 8.6481 8.8012 8.8012 8.8012 8.8012 10.7079 10.7079 10.7079 10.7079 10.8424 10.8424 10.8424 10.8424 k = 0.5000 0.2887 0.3058 ( 2424 PWs) bands (ev): -4.0205 -4.0205 -4.0205 -4.0205 3.0408 3.0408 3.0408 3.0408 5.8426 5.8426 5.8426 5.8426 6.0777 6.0777 6.0777 6.0777 8.2347 8.2347 8.2347 8.2347 9.1501 9.1501 9.1501 9.1501 9.2344 9.2344 9.2344 9.2344 10.0515 10.0515 10.0515 10.0515 10.6262 10.6262 10.6262 10.6262 k = 0.5000 0.2887 0.2944 ( 2424 PWs) bands (ev): -4.0266 -4.0266 -4.0145 -4.0145 3.0092 3.0092 3.0749 3.0749 5.8255 5.8255 5.8560 5.8560 6.0629 6.0629 6.0935 6.0935 8.1956 8.1956 8.2730 8.2730 9.1448 9.1448 9.1553 9.1553 9.2281 9.2281 9.2408 9.2408 9.9802 9.9802 10.1244 10.1244 10.5661 10.5661 10.6863 10.6863 k = 0.5000 0.2887 0.2831 ( 2416 PWs) bands (ev): -4.0328 -4.0328 -4.0086 -4.0086 2.9799 2.9799 3.1115 3.1115 5.8053 5.8053 5.8655 5.8655 6.0493 6.0493 6.1102 6.1102 8.1559 8.1559 8.3102 8.3102 9.1394 9.1394 9.1604 9.1604 9.2220 9.2220 9.2473 9.2473 9.9105 9.9105 10.1986 10.1986 10.5066 10.5066 10.7456 10.7456 k = 0.5000 0.2887 0.2718 ( 2412 PWs) bands (ev): -4.0389 -4.0389 -4.0028 -4.0028 2.9531 2.9531 3.1504 3.1504 5.7821 5.7821 5.8709 5.8709 6.0369 6.0369 6.1274 6.1274 8.1156 8.1156 8.3461 8.3461 9.1340 9.1340 9.1652 9.1652 9.2160 9.2160 9.2539 9.2539 9.8426 9.8426 10.2740 10.2740 10.4483 10.4483 10.8029 10.8029 k = 0.5000 0.2887 0.2605 ( 2420 PWs) bands (ev): -4.0451 -4.0451 -3.9971 -3.9971 2.9287 2.9287 3.1917 3.1917 5.7565 5.7565 5.8721 5.8721 6.0255 6.0255 6.1451 6.1451 8.0750 8.0750 8.3805 8.3805 9.1285 9.1285 9.1696 9.1696 9.2101 9.2101 9.2606 9.2606 9.7764 9.7764 10.3501 10.3501 10.3916 10.3916 10.8569 10.8569 k = 0.5000 0.2887 0.2491 ( 2424 PWs) bands (ev): -4.0513 -4.0513 -3.9916 -3.9916 2.9066 2.9066 3.2354 3.2354 5.7286 5.7286 5.8695 5.8695 6.0147 6.0147 6.1631 6.1631 8.0344 8.0344 8.4132 8.4132 9.1231 9.1231 9.1735 9.1735 9.2046 9.2046 9.2673 9.2673 9.7124 9.7124 10.3358 10.3358 10.4281 10.4281 10.9063 10.9063 k = 0.5000 0.2887 0.2378 ( 2420 PWs) bands (ev): -4.0575 -4.0575 -3.9863 -3.9863 2.8868 2.8868 3.2814 3.2814 5.6990 5.6990 5.8636 5.8636 6.0040 6.0040 6.1814 6.1814 7.9940 7.9940 8.4443 8.4443 9.1177 9.1177 9.1766 9.1766 9.1997 9.1997 9.2742 9.2742 9.6507 9.6507 10.2829 10.2829 10.5061 10.5061 10.9494 10.9494 k = 0.5000 0.2887 0.2265 ( 2420 PWs) bands (ev): -4.0635 -4.0635 -3.9812 -3.9812 2.8692 2.8692 3.3295 3.3295 5.6678 5.6678 5.8548 5.8548 5.9925 5.9925 6.1998 6.1998 7.9539 7.9539 8.4733 8.4733 9.1124 9.1124 9.1782 9.1782 9.1958 9.1958 9.2812 9.2812 9.5914 9.5914 10.2321 10.2321 10.5846 10.5846 10.9846 10.9846 k = 0.5000 0.2887 0.2152 ( 2412 PWs) bands (ev): -4.0695 -4.0695 -3.9762 -3.9762 2.8538 2.8538 3.3798 3.3798 5.6354 5.6354 5.8437 5.8437 5.9797 5.9797 6.2182 6.2182 7.9145 7.9145 8.5004 8.5004 9.1072 9.1072 9.1776 9.1776 9.1935 9.1935 9.2884 9.2884 9.5351 9.5351 10.1837 10.1837 10.6635 10.6635 11.0107 11.0107 k = 0.5000 0.2887 0.2038 ( 2426 PWs) bands (ev): -4.0754 -4.0754 -3.9715 -3.9715 2.8404 2.8404 3.4321 3.4321 5.6022 5.6022 5.8307 5.8307 5.9650 5.9650 6.2366 6.2366 7.8757 7.8757 8.5251 8.5251 9.1021 9.1021 9.1747 9.1747 9.1922 9.1922 9.2955 9.2955 9.4820 9.4820 10.1377 10.1377 10.7423 10.7423 11.0272 11.0272 k = 0.5000 0.2887 0.1925 ( 2418 PWs) bands (ev): -4.0811 -4.0811 -3.9670 -3.9670 2.8290 2.8290 3.4863 3.4863 5.5684 5.5684 5.8159 5.8159 5.9486 5.9486 6.2549 6.2549 7.8378 7.8378 8.5478 8.5478 9.0971 9.0971 9.1706 9.1706 9.1909 9.1909 9.3027 9.3027 9.4329 9.4329 10.0943 10.0943 10.8207 10.8207 11.0349 11.0349 k = 0.5000 0.2887 0.1812 ( 2418 PWs) bands (ev): -4.0866 -4.0866 -3.9628 -3.9628 2.8194 2.8194 3.5423 3.5423 5.5343 5.5343 5.7992 5.7992 5.9305 5.9305 6.2730 6.2730 7.8011 7.8011 8.5682 8.5682 9.0922 9.0922 9.1658 9.1658 9.1876 9.1876 9.3097 9.3097 9.3890 9.3890 10.0535 10.0535 10.8978 10.8978 11.0356 11.0356 k = 0.5000 0.2887 0.1699 ( 2418 PWs) bands (ev): -4.0920 -4.0920 -3.9588 -3.9588 2.8115 2.8115 3.5998 3.5998 5.5004 5.5004 5.7802 5.7802 5.9112 5.9112 6.2907 6.2907 7.7656 7.7656 8.5864 8.5864 9.0874 9.0874 9.1603 9.1603 9.1811 9.1811 9.3156 9.3156 9.3527 9.3527 10.0154 10.0154 10.9695 10.9695 11.0348 11.0348 k = 0.5000 0.2887 0.1585 ( 2420 PWs) bands (ev): -4.0971 -4.0971 -3.9550 -3.9550 2.8052 2.8052 3.6587 3.6587 5.4668 5.4668 5.7582 5.7582 5.8915 5.8915 6.3080 6.3080 7.7316 7.7316 8.6024 8.6024 9.0825 9.0825 9.1529 9.1529 9.1711 9.1711 9.3125 9.3125 9.3336 9.3336 9.9798 9.9798 11.0020 11.0020 11.0679 11.0679 k = 0.5000 0.2887 0.1472 ( 2416 PWs) bands (ev): -4.1020 -4.1020 -3.9515 -3.9515 2.8003 2.8003 3.7188 3.7188 5.4339 5.4339 5.7327 5.7327 5.8724 5.8724 6.3247 6.3247 7.6993 7.6993 8.6164 8.6164 9.0775 9.0775 9.1396 9.1396 9.1610 9.1610 9.2966 9.2966 9.3364 9.3364 9.9470 9.9470 10.9946 10.9946 11.1371 11.1371 k = 0.5000 0.2887 0.1359 ( 2416 PWs) bands (ev): -4.1067 -4.1067 -3.9482 -3.9482 2.7967 2.7967 3.7797 3.7797 5.4020 5.4020 5.7029 5.7029 5.8546 5.8546 6.3408 6.3408 7.6687 7.6687 8.6285 8.6285 9.0717 9.0717 9.1186 9.1186 9.1545 9.1545 9.2848 9.2848 9.3429 9.3429 9.9167 9.9167 10.9814 10.9814 11.2091 11.2091 k = 0.5000 0.2887 0.1246 ( 2410 PWs) bands (ev): -4.1110 -4.1110 -3.9452 -3.9452 2.7943 2.7943 3.8411 3.8411 5.3713 5.3713 5.6690 5.6690 5.8388 5.8388 6.3562 6.3562 7.6401 7.6401 8.6388 8.6388 9.0630 9.0630 9.0963 9.0963 9.1498 9.1498 9.2780 9.2780 9.3497 9.3497 9.8890 9.8890 10.9673 10.9673 11.2797 11.2797 k = 0.5000 0.2887 0.1132 ( 2406 PWs) bands (ev): -4.1150 -4.1150 -3.9425 -3.9425 2.7928 2.7928 3.9026 3.9026 5.3422 5.3422 5.6312 5.6312 5.8249 5.8249 6.3707 6.3707 7.6135 7.6135 8.6475 8.6475 9.0465 9.0465 9.0808 9.0808 9.1459 9.1459 9.2744 9.2744 9.3564 9.3564 9.8639 9.8639 10.9536 10.9536 11.3477 11.3477 k = 0.5000 0.2887 0.1019 ( 2406 PWs) bands (ev): -4.1187 -4.1187 -3.9400 -3.9400 2.7921 2.7921 3.9638 3.9638 5.3150 5.3150 5.5903 5.5903 5.8130 5.8130 6.3843 6.3843 7.5890 7.5890 8.6548 8.6548 9.0232 9.0232 9.0731 9.0731 9.1425 9.1425 9.2726 9.2726 9.3628 9.3628 9.8414 9.8414 10.9410 10.9410 11.4123 11.4123 k = 0.5000 0.2887 0.0906 ( 2406 PWs) bands (ev): -4.1221 -4.1221 -3.9378 -3.9378 2.7920 2.7920 4.0239 4.0239 5.2899 5.2899 5.5472 5.5472 5.8028 5.8028 6.3967 6.3967 7.5669 7.5669 8.6607 8.6607 8.9986 8.9986 9.0685 9.0685 9.1396 9.1396 9.2719 9.2719 9.3687 9.3687 9.8213 9.8213 10.9298 10.9298 11.4728 11.4728 k = 0.5000 0.2887 0.0793 ( 2402 PWs) bands (ev): -4.1251 -4.1251 -3.9358 -3.9358 2.7924 2.7924 4.0822 4.0822 5.2672 5.2672 5.5030 5.5030 5.7942 5.7942 6.4080 6.4080 7.5472 7.5472 8.6655 8.6655 8.9755 8.9755 9.0652 9.0652 9.1370 9.1370 9.2718 9.2718 9.3741 9.3741 9.8038 9.8038 10.9201 10.9201 11.5286 11.5286 k = 0.5000 0.2887 0.0679 ( 2410 PWs) bands (ev): -4.1277 -4.1277 -3.9341 -3.9341 2.7931 2.7931 4.1377 4.1377 5.2471 5.2471 5.4589 5.4589 5.7869 5.7869 6.4180 6.4180 7.5299 7.5299 8.6692 8.6692 8.9545 8.9545 9.0625 9.0625 9.1347 9.1347 9.2719 9.2719 9.3788 9.3788 9.7886 9.7886 10.9119 10.9119 11.5788 11.5788 k = 0.5000 0.2887 0.0566 ( 2410 PWs) bands (ev): -4.1300 -4.1300 -3.9327 -3.9327 2.7939 2.7939 4.1893 4.1893 5.2300 5.2300 5.4165 5.4165 5.7809 5.7809 6.4266 6.4266 7.5151 7.5151 8.6722 8.6722 8.9364 8.9364 9.0603 9.0603 9.1327 9.1327 9.2723 9.2723 9.3829 9.3829 9.7759 9.7759 10.9052 10.9052 11.6229 11.6229 k = 0.5000 0.2887 0.0453 ( 2414 PWs) bands (ev): -4.1319 -4.1319 -3.9315 -3.9315 2.7948 2.7948 4.2354 4.2354 5.2159 5.2159 5.3773 5.3773 5.7761 5.7761 6.4338 6.4338 7.5028 7.5028 8.6744 8.6744 8.9214 8.9214 9.0586 9.0586 9.1311 9.1311 9.2727 9.2727 9.3863 9.3863 9.7655 9.7655 10.9000 10.9000 11.6601 11.6601 k = 0.5000 0.2887 0.0340 ( 2414 PWs) bands (ev): -4.1333 -4.1333 -3.9306 -3.9306 2.7957 2.7957 4.2742 4.2742 5.2052 5.2052 5.3433 5.3433 5.7723 5.7723 6.4395 6.4395 7.4933 7.4933 8.6760 8.6760 8.9096 8.9096 9.0572 9.0572 9.1299 9.1299 9.2730 9.2730 9.3890 9.3890 9.7575 9.7575 10.8960 10.8960 11.6898 11.6898 k = 0.5000 0.2887 0.0226 ( 2412 PWs) bands (ev): -4.1344 -4.1344 -3.9299 -3.9299 2.7963 2.7963 4.3040 4.3040 5.1977 5.1977 5.3166 5.3166 5.7698 5.7698 6.4436 6.4436 7.4865 7.4865 8.6771 8.6771 8.9011 8.9011 9.0563 9.0563 9.1290 9.1290 9.2733 9.2733 9.3910 9.3910 9.7518 9.7518 10.8933 10.8933 11.7114 11.7114 k = 0.5000 0.2887 0.0113 ( 2412 PWs) bands (ev): -4.1350 -4.1350 -3.9296 -3.9296 2.7968 2.7968 4.3227 4.3227 5.1934 5.1934 5.2994 5.2994 5.7682 5.7682 6.4460 6.4460 7.4824 7.4824 8.6777 8.6777 8.8959 8.8959 9.0557 9.0557 9.1285 9.1285 9.2735 9.2735 9.3921 9.3921 9.7484 9.7484 10.8917 10.8917 11.7246 11.7246 k = 0.5000 0.2887-0.0000 ( 2424 PWs) bands (ev): -4.1352 -4.1352 -3.9294 -3.9294 2.7969 2.7969 4.3292 4.3292 5.1920 5.1920 5.2934 5.2934 5.7677 5.7677 6.4469 6.4469 7.4809 7.4809 8.6778 8.6778 8.8942 8.8942 9.0554 9.0554 9.1282 9.1282 9.2736 9.2736 9.3925 9.3925 9.7472 9.7472 10.8911 10.8911 11.7290 11.7290 k = 0.3333 0.5774-0.0000 ( 2406 PWs) bands (ev): -3.8965 -3.8965 -3.8926 -3.8926 3.1925 3.1925 4.2755 4.2755 4.4218 4.4218 5.3553 5.3553 5.4420 5.4420 5.5064 5.5064 8.4323 8.4323 8.8761 8.8761 8.9145 8.9145 8.9848 8.9848 9.0322 9.0322 9.2066 9.2066 9.9034 9.9034 9.9909 9.9909 10.1603 10.1603 10.1811 10.1811 k = 0.3333 0.5774 0.0113 ( 2406 PWs) bands (ev): -3.8965 -3.8965 -3.8926 -3.8926 3.1938 3.1938 4.2735 4.2735 4.4195 4.4195 5.3552 5.3552 5.4442 5.4442 5.5062 5.5062 8.4329 8.4329 8.8745 8.8745 8.9125 8.9125 8.9864 8.9864 9.0341 9.0341 9.2061 9.2061 9.8986 9.8986 9.9837 9.9837 10.1697 10.1697 10.1879 10.1879 k = 0.3333 0.5774 0.0226 ( 2412 PWs) bands (ev): -3.8964 -3.8964 -3.8925 -3.8925 3.1979 3.1979 4.2678 4.2678 4.4126 4.4126 5.3542 5.3542 5.4508 5.4508 5.5060 5.5060 8.4348 8.4348 8.8699 8.8699 8.9068 8.9068 8.9908 8.9908 9.0394 9.0394 9.2044 9.2044 9.8854 9.8854 9.9654 9.9654 10.1943 10.1943 10.2072 10.2072 k = 0.3333 0.5774 0.0340 ( 2412 PWs) bands (ev): -3.8963 -3.8963 -3.8923 -3.8923 3.2045 3.2045 4.2584 4.2584 4.4015 4.4015 5.3506 5.3506 5.4614 5.4614 5.5075 5.5075 8.4378 8.4378 8.8629 8.8629 8.8982 8.8982 8.9975 8.9975 9.0474 9.0474 9.2017 9.2017 9.8665 9.8665 9.9418 9.9418 10.2287 10.2287 10.2364 10.2364 k = 0.3333 0.5774 0.0453 ( 2415 PWs) bands (ev): -3.8961 -3.8961 -3.8921 -3.8921 3.2138 3.2138 4.2457 4.2457 4.3865 4.3865 5.3419 5.3419 5.4759 5.4759 5.5127 5.5127 8.4419 8.4419 8.8540 8.8540 8.8876 8.8876 9.0059 9.0059 9.0574 9.0574 9.1979 9.1979 9.8444 9.8444 9.9164 9.9164 10.2691 10.2691 10.2728 10.2728 k = 0.3333 0.5774 0.0566 ( 2412 PWs) bands (ev): -3.8958 -3.8958 -3.8919 -3.8919 3.2258 3.2258 4.2301 4.2301 4.3683 4.3683 5.3264 5.3264 5.4938 5.4938 5.5231 5.5231 8.4475 8.4475 8.8438 8.8438 8.8756 8.8756 9.0157 9.0157 9.0687 9.0687 9.1929 9.1929 9.8207 9.8207 9.8906 9.8906 10.3140 10.3140 10.3149 10.3149 k = 0.3333 0.5774 0.0679 ( 2412 PWs) bands (ev): -3.8955 -3.8955 -3.8916 -3.8916 3.2404 3.2404 4.2120 4.2120 4.3474 4.3474 5.3036 5.3036 5.5146 5.5146 5.5390 5.5390 8.4541 8.4541 8.8327 8.8327 8.8625 8.8625 9.0264 9.0264 9.0809 9.0809 9.1868 9.1868 9.7964 9.7964 9.8653 9.8653 10.3613 10.3613 10.3625 10.3625 k = 0.3333 0.5774 0.0793 ( 2412 PWs) bands (ev): -3.8951 -3.8951 -3.8912 -3.8912 3.2576 3.2576 4.1919 4.1919 4.3243 4.3243 5.2738 5.2738 5.5378 5.5378 5.5594 5.5594 8.4618 8.4618 8.8209 8.8209 8.8488 8.8488 9.0378 9.0378 9.0938 9.0938 9.1795 9.1795 9.7721 9.7721 9.8406 9.8406 10.4114 10.4114 10.4141 10.4141 k = 0.3333 0.5774 0.0906 ( 2412 PWs) bands (ev): -3.8947 -3.8947 -3.8908 -3.8908 3.2774 3.2774 4.1703 4.1703 4.2998 4.2998 5.2379 5.2379 5.5630 5.5630 5.5834 5.5834 8.4706 8.4706 8.8086 8.8086 8.8348 8.8348 9.0499 9.0499 9.1072 9.1072 9.1711 9.1711 9.7482 9.7482 9.8169 9.8169 10.4646 10.4646 10.4686 10.4686 k = 0.3333 0.5774 0.1019 ( 2403 PWs) bands (ev): -3.8943 -3.8943 -3.8904 -3.8904 3.2998 3.2998 4.1476 4.1476 4.2742 4.2742 5.1968 5.1968 5.5895 5.5895 5.6099 5.6099 8.4806 8.4806 8.7960 8.7960 8.8206 8.8206 9.0626 9.0626 9.1209 9.1209 9.1618 9.1618 9.7249 9.7249 9.7940 9.7940 10.5207 10.5207 10.5257 10.5257 k = 0.3333 0.5774 0.1132 ( 2406 PWs) bands (ev): -3.8938 -3.8938 -3.8899 -3.8899 3.3247 3.3247 4.1242 4.1242 4.2480 4.2480 5.1512 5.1512 5.6170 5.6170 5.6380 5.6380 8.4915 8.4915 8.7833 8.7833 8.8063 8.8063 9.0756 9.0756 9.1339 9.1339 9.1521 9.1521 9.7021 9.7021 9.7720 9.7720 10.5792 10.5792 10.5851 10.5851 k = 0.3333 0.5774 0.1246 ( 2406 PWs) bands (ev): -3.8933 -3.8933 -3.8894 -3.8894 3.3521 3.3521 4.1004 4.1004 4.2217 4.2217 5.1017 5.1017 5.6450 5.6450 5.6670 5.6670 8.5034 8.5034 8.7705 8.7705 8.7922 8.7922 9.0891 9.0891 9.1356 9.1356 9.1529 9.1529 9.6800 9.6800 9.7507 9.7507 10.6400 10.6400 10.6468 10.6468 k = 0.3333 0.5774 0.1359 ( 2406 PWs) bands (ev): -3.8928 -3.8928 -3.8889 -3.8889 3.3819 3.3819 4.0767 4.0767 4.1956 4.1956 5.0489 5.0489 5.6732 5.6732 5.6964 5.6964 8.5159 8.5159 8.7579 8.7579 8.7785 8.7785 9.1030 9.1030 9.1238 9.1238 9.1664 9.1664 9.6586 9.6586 9.7302 9.7302 10.7026 10.7026 10.7103 10.7103 k = 0.3333 0.5774 0.1472 ( 2406 PWs) bands (ev): -3.8923 -3.8923 -3.8884 -3.8884 3.4142 3.4142 4.0534 4.0534 4.1700 4.1700 4.9932 4.9932 5.7011 5.7011 5.7256 5.7256 8.5294 8.5294 8.7452 8.7452 8.7650 8.7650 9.1098 9.1098 9.1173 9.1173 9.1812 9.1812 9.6378 9.6378 9.7104 9.7104 10.7668 10.7668 10.7756 10.7756 k = 0.3333 0.5774 0.1585 ( 2394 PWs) bands (ev): -3.8918 -3.8918 -3.8879 -3.8879 3.4488 3.4488 4.0306 4.0306 4.1453 4.1453 4.9352 4.9352 5.7284 5.7284 5.7543 5.7543 8.5437 8.5437 8.7332 8.7332 8.7526 8.7526 9.0944 9.0944 9.1319 9.1319 9.1965 9.1965 9.6175 9.6175 9.6912 9.6912 10.8321 10.8321 10.8421 10.8421 k = 0.3333 0.5774 0.1699 ( 2400 PWs) bands (ev): -3.8913 -3.8913 -3.8873 -3.8873 3.4857 3.4857 4.0087 4.0087 4.1216 4.1216 4.8752 4.8752 5.7548 5.7548 5.7820 5.7820 8.5584 8.5584 8.7212 8.7212 8.7408 8.7408 9.0780 9.0780 9.1467 9.1467 9.2118 9.2118 9.5979 9.5979 9.6725 9.6725 10.8981 10.8981 10.9093 10.9093 k = 0.3333 0.5774 0.1812 ( 2394 PWs) bands (ev): -3.8908 -3.8908 -3.8868 -3.8868 3.5249 3.5249 3.9879 3.9879 4.0992 4.0992 4.8136 4.8136 5.7801 5.7801 5.8085 5.8085 8.5734 8.5734 8.7099 8.7099 8.7303 8.7303 9.0606 9.0606 9.1617 9.1617 9.2274 9.2274 9.5787 9.5787 9.6544 9.6544 10.9644 10.9644 10.9770 10.9770 k = 0.3333 0.5774 0.1925 ( 2394 PWs) bands (ev): -3.8903 -3.8903 -3.8863 -3.8863 3.5661 3.5661 3.9683 3.9683 4.0783 4.0783 4.7509 4.7509 5.8039 5.8039 5.8336 5.8336 8.5882 8.5882 8.6992 8.6992 8.7216 8.7216 9.0423 9.0423 9.1769 9.1769 9.2429 9.2429 9.5601 9.5601 9.6368 9.6368 11.0301 11.0301 11.0443 11.0443 k = 0.3333 0.5774 0.2038 ( 2394 PWs) bands (ev): -3.8898 -3.8898 -3.8859 -3.8859 3.6094 3.6094 3.9501 3.9501 4.0591 4.0591 4.6872 4.6872 5.8262 5.8262 5.8569 5.8569 8.6021 8.6021 8.6892 8.6892 8.7152 8.7152 9.0232 9.0232 9.1921 9.1921 9.2584 9.2584 9.5419 9.5419 9.6198 9.6198 11.0946 11.0946 11.1105 11.1105 k = 0.3333 0.5774 0.2152 ( 2394 PWs) bands (ev): -3.8894 -3.8894 -3.8854 -3.8854 3.6546 3.6546 3.9335 3.9335 4.0417 4.0417 4.6231 4.6231 5.8466 5.8466 5.8782 5.8782 8.6141 8.6141 8.6799 8.6799 8.7124 8.7124 9.0034 9.0034 9.2073 9.2073 9.2737 9.2737 9.5243 9.5243 9.6032 9.6032 11.1570 11.1570 11.1747 11.1747 k = 0.3333 0.5774 0.2265 ( 2406 PWs) bands (ev): -3.8890 -3.8890 -3.8850 -3.8850 3.7014 3.7014 3.9186 3.9186 4.0264 4.0264 4.5588 4.5588 5.8649 5.8649 5.8975 5.8975 8.6230 8.6230 8.6715 8.6715 8.7142 8.7142 8.9829 8.9829 9.2222 9.2222 9.2886 9.2886 9.5072 9.5072 9.5872 9.5872 11.2164 11.2164 11.2359 11.2359 k = 0.3333 0.5774 0.2378 ( 2406 PWs) bands (ev): -3.8886 -3.8886 -3.8847 -3.8847 3.7495 3.7495 3.9054 3.9054 4.0134 4.0134 4.4947 4.4947 5.8812 5.8812 5.9145 5.9145 8.6280 8.6280 8.6641 8.6641 8.7215 8.7215 8.9619 8.9619 9.2370 9.2370 9.3031 9.3031 9.4909 9.4909 9.5720 9.5720 11.2716 11.2716 11.2930 11.2930 k = 0.3333 0.5774 0.2491 ( 2406 PWs) bands (ev): -3.8883 -3.8883 -3.8844 -3.8844 3.7984 3.7984 3.8942 3.8942 4.0032 4.0032 4.4312 4.4312 5.8951 5.8951 5.9291 5.9291 8.6297 8.6297 8.6577 8.6577 8.7337 8.7337 8.9406 8.9406 9.2512 9.2512 9.3169 9.3169 9.4754 9.4754 9.5578 9.5578 11.3214 11.3214 11.3447 11.3447 k = 0.3333 0.5774 0.2605 ( 2406 PWs) bands (ev): -3.8881 -3.8881 -3.8841 -3.8841 3.8467 3.8467 3.8849 3.8849 3.9967 3.9967 4.3687 4.3687 5.9067 5.9067 5.9412 5.9412 8.6293 8.6293 8.6524 8.6524 8.7495 8.7495 8.9190 8.9190 9.2646 9.2646 9.3295 9.3295 9.4612 9.4612 9.5448 9.5448 11.3645 11.3645 11.3896 11.3896 k = 0.3333 0.5774 0.2718 ( 2394 PWs) bands (ev): -3.8878 -3.8878 -3.8839 -3.8839 3.8776 3.8776 3.8911 3.8911 3.9966 3.9966 4.3082 4.3082 5.9159 5.9159 5.9508 5.9508 8.6282 8.6282 8.6483 8.6483 8.7676 8.7676 8.8973 8.8973 9.2765 9.2765 9.3406 9.3406 9.4486 9.4486 9.5336 9.5336 11.3998 11.3998 11.4264 11.4264 k = 0.3333 0.5774 0.2831 ( 2394 PWs) bands (ev): -3.8877 -3.8877 -3.8837 -3.8837 3.8724 3.8724 3.9238 3.9238 4.0091 4.0091 4.2512 4.2512 5.9224 5.9224 5.9576 5.9576 8.6269 8.6269 8.6453 8.6453 8.7870 8.7870 8.8757 8.8757 9.2862 9.2862 9.3493 9.3493 9.4384 9.4384 9.5247 9.5247 11.4260 11.4260 11.4537 11.4537 k = 0.3333 0.5774 0.2944 ( 2394 PWs) bands (ev): -3.8876 -3.8876 -3.8836 -3.8836 3.8692 3.8692 3.9386 3.9386 4.0358 4.0358 4.2029 4.2029 5.9264 5.9264 5.9617 5.9617 8.6259 8.6259 8.6434 8.6434 8.8065 8.8065 8.8552 8.8552 9.2927 9.2927 9.3550 9.3550 9.4316 9.4316 9.5189 9.5189 11.4421 11.4421 11.4705 11.4705 k = 0.3333 0.5774 0.3058 ( 2400 PWs) bands (ev): -3.8876 -3.8876 -3.8836 -3.8836 3.8681 3.8681 3.9419 3.9419 4.0528 4.0528 4.1801 4.1801 5.9277 5.9277 5.9631 5.9631 8.6256 8.6256 8.6428 8.6428 8.8196 8.8196 8.8416 8.8416 9.2950 9.2950 9.3570 9.3570 9.4291 9.4291 9.5169 9.5169 11.4475 11.4475 11.4762 11.4762 Writing output data file FeSe.save init_run : 0.26s CPU 0.39s WALL ( 1 calls) electrons : 62.65s CPU 64.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 62.64s CPU 64.05s 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 : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 364 calls) cegterg : 55.12s CPU 56.04s WALL ( 364 calls) Called by sum_band: Called by *egterg: h_psi : 34.43s CPU 35.10s WALL ( 4920 calls) s_psi : 2.17s CPU 2.20s WALL ( 4920 calls) g_psi : 0.07s CPU 0.08s WALL ( 4192 calls) cdiaghg : 19.19s CPU 19.59s WALL ( 4556 calls) cegterg:over : 1.96s CPU 1.98s WALL ( 4192 calls) cegterg:upda : 1.29s CPU 1.28s WALL ( 4192 calls) cegterg:last : 0.91s CPU 0.91s WALL ( 1092 calls) cdiaghg:chol : 0.96s CPU 1.02s WALL ( 4556 calls) cdiaghg:inve : 0.53s CPU 0.52s WALL ( 4556 calls) cdiaghg:para : 1.12s CPU 1.14s WALL ( 9112 calls) Called by h_psi: h_psi:vloc : 30.38s CPU 31.11s WALL ( 4920 calls) h_psi:vnl : 4.01s CPU 3.94s WALL ( 4920 calls) add_vuspsi : 2.13s CPU 2.05s WALL ( 4920 calls) General routines calbec : 1.87s CPU 1.88s WALL ( 4920 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 28.82s CPU 29.53s WALL ( 528184 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.10s WALL ( 728 calls) Parallel routines fft_scatter : 12.36s CPU 12.63s WALL ( 528207 calls) PWSCF : 1m12.68s CPU 1m23.20s WALL This run was terminated on: 18:24:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=