Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:41:36 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: ./Zr2Al.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 32 9 1098 1098 171 Max 33 33 10 1107 1107 176 Sum 1165 1165 349 39603 39603 6219 bravais-lattice index = 14 lattice parameter (alat) = 9.2481 a.u. unit-cell volume = 829.7887 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.248130 celldm(2)= 1.000000 celldm(3)= 1.211365 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 1.211365 ) 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 0.825515 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Al 3.00 26.98150 Al( 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 ) ( 0.6056826 ) 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 ) ( 0.6056826 ) 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 ) ( 0.6056826 ) 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 ) ( 0.6056826 ) 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 ) ( 0.6056826 ) 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 ) ( 0.6056826 ) 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 ) ( 0.6056826 ) 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 ) ( 0.6056826 ) 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 ) ( 0.6056826 ) 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 ) ( 0.6056826 ) 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 ) ( 0.6056826 ) 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 ) ( 0.6056826 ) 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= 296 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033784 k( 2) = ( 0.0131579 0.0075967 -0.0000000), wk = 0.0033784 k( 3) = ( 0.0263158 0.0151934 -0.0000000), wk = 0.0033784 k( 4) = ( 0.0394737 0.0227901 -0.0000000), wk = 0.0033784 k( 5) = ( 0.0526316 0.0303869 -0.0000000), wk = 0.0033784 k( 6) = ( 0.0657895 0.0379836 -0.0000000), wk = 0.0033784 k( 7) = ( 0.0789474 0.0455803 -0.0000000), wk = 0.0033784 k( 8) = ( 0.0921053 0.0531770 -0.0000000), wk = 0.0033784 k( 9) = ( 0.1052632 0.0607737 -0.0000000), wk = 0.0033784 k( 10) = ( 0.1184210 0.0683704 -0.0000000), wk = 0.0033784 k( 11) = ( 0.1315790 0.0759671 -0.0000000), wk = 0.0033784 k( 12) = ( 0.1447368 0.0835639 -0.0000000), wk = 0.0033784 k( 13) = ( 0.1578947 0.0911606 -0.0000000), wk = 0.0033784 k( 14) = ( 0.1710526 0.0987573 -0.0000000), wk = 0.0033784 k( 15) = ( 0.1842105 0.1063540 -0.0000000), wk = 0.0033784 k( 16) = ( 0.1973684 0.1139507 -0.0000000), wk = 0.0033784 k( 17) = ( 0.2105263 0.1215474 -0.0000000), wk = 0.0033784 k( 18) = ( 0.2236842 0.1291441 -0.0000000), wk = 0.0033784 k( 19) = ( 0.2368421 0.1367409 -0.0000000), wk = 0.0033784 k( 20) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0033784 k( 21) = ( 0.2631579 0.1519343 -0.0000000), wk = 0.0033784 k( 22) = ( 0.2763158 0.1595310 -0.0000000), wk = 0.0033784 k( 23) = ( 0.2894737 0.1671277 -0.0000000), wk = 0.0033784 k( 24) = ( 0.3026316 0.1747244 -0.0000000), wk = 0.0033784 k( 25) = ( 0.3157895 0.1823211 -0.0000000), wk = 0.0033784 k( 26) = ( 0.3289474 0.1899179 -0.0000000), wk = 0.0033784 k( 27) = ( 0.3421053 0.1975146 -0.0000000), wk = 0.0033784 k( 28) = ( 0.3552632 0.2051113 -0.0000000), wk = 0.0033784 k( 29) = ( 0.3684211 0.2127080 -0.0000000), wk = 0.0033784 k( 30) = ( 0.3815789 0.2203047 -0.0000000), wk = 0.0033784 k( 31) = ( 0.3947368 0.2279014 -0.0000000), wk = 0.0033784 k( 32) = ( 0.4078947 0.2354981 -0.0000000), wk = 0.0033784 k( 33) = ( 0.4210526 0.2430948 -0.0000000), wk = 0.0033784 k( 34) = ( 0.4342105 0.2506916 -0.0000000), wk = 0.0033784 k( 35) = ( 0.4473684 0.2582883 -0.0000000), wk = 0.0033784 k( 36) = ( 0.4605263 0.2658850 -0.0000000), wk = 0.0033784 k( 37) = ( 0.4736842 0.2734817 -0.0000000), wk = 0.0033784 k( 38) = ( 0.4868421 0.2810784 -0.0000000), wk = 0.0033784 k( 39) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033784 k( 40) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033784 k( 41) = ( 0.4924242 0.3017967 -0.0000000), wk = 0.0033784 k( 42) = ( 0.4848485 0.3149183 -0.0000000), wk = 0.0033784 k( 43) = ( 0.4772727 0.3280399 -0.0000000), wk = 0.0033784 k( 44) = ( 0.4696970 0.3411615 -0.0000000), wk = 0.0033784 k( 45) = ( 0.4621212 0.3542831 -0.0000000), wk = 0.0033784 k( 46) = ( 0.4545455 0.3674047 -0.0000000), wk = 0.0033784 k( 47) = ( 0.4469697 0.3805263 -0.0000000), wk = 0.0033784 k( 48) = ( 0.4393939 0.3936479 -0.0000000), wk = 0.0033784 k( 49) = ( 0.4318182 0.4067695 -0.0000000), wk = 0.0033784 k( 50) = ( 0.4242424 0.4198911 -0.0000000), wk = 0.0033784 k( 51) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0033784 k( 52) = ( 0.4090909 0.4461343 -0.0000000), wk = 0.0033784 k( 53) = ( 0.4015151 0.4592559 -0.0000000), wk = 0.0033784 k( 54) = ( 0.3939394 0.4723775 -0.0000000), wk = 0.0033784 k( 55) = ( 0.3863636 0.4854991 -0.0000000), wk = 0.0033784 k( 56) = ( 0.3787879 0.4986207 -0.0000000), wk = 0.0033784 k( 57) = ( 0.3712121 0.5117423 -0.0000000), wk = 0.0033784 k( 58) = ( 0.3636364 0.5248639 -0.0000000), wk = 0.0033784 k( 59) = ( 0.3560606 0.5379855 -0.0000000), wk = 0.0033784 k( 60) = ( 0.3484849 0.5511071 -0.0000000), wk = 0.0033784 k( 61) = ( 0.3409091 0.5642287 -0.0000000), wk = 0.0033784 k( 62) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033784 k( 63) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033784 k( 64) = ( 0.3255814 0.5639235 -0.0000000), wk = 0.0033784 k( 65) = ( 0.3178295 0.5504968 -0.0000000), wk = 0.0033784 k( 66) = ( 0.3100775 0.5370700 -0.0000000), wk = 0.0033784 k( 67) = ( 0.3023256 0.5236433 -0.0000000), wk = 0.0033784 k( 68) = ( 0.2945736 0.5102165 -0.0000000), wk = 0.0033784 k( 69) = ( 0.2868217 0.4967898 -0.0000000), wk = 0.0033784 k( 70) = ( 0.2790698 0.4833630 -0.0000000), wk = 0.0033784 k( 71) = ( 0.2713178 0.4699363 -0.0000000), wk = 0.0033784 k( 72) = ( 0.2635659 0.4565095 -0.0000000), wk = 0.0033784 k( 73) = ( 0.2558140 0.4430828 -0.0000000), wk = 0.0033784 k( 74) = ( 0.2480620 0.4296560 -0.0000000), wk = 0.0033784 k( 75) = ( 0.2403101 0.4162293 -0.0000000), wk = 0.0033784 k( 76) = ( 0.2325581 0.4028025 -0.0000000), wk = 0.0033784 k( 77) = ( 0.2248062 0.3893758 -0.0000000), wk = 0.0033784 k( 78) = ( 0.2170543 0.3759490 -0.0000000), wk = 0.0033784 k( 79) = ( 0.2093023 0.3625223 -0.0000000), wk = 0.0033784 k( 80) = ( 0.2015504 0.3490955 -0.0000000), wk = 0.0033784 k( 81) = ( 0.1937985 0.3356688 -0.0000000), wk = 0.0033784 k( 82) = ( 0.1860465 0.3222420 -0.0000000), wk = 0.0033784 k( 83) = ( 0.1782946 0.3088153 -0.0000000), wk = 0.0033784 k( 84) = ( 0.1705426 0.2953885 -0.0000000), wk = 0.0033784 k( 85) = ( 0.1627907 0.2819618 -0.0000000), wk = 0.0033784 k( 86) = ( 0.1550388 0.2685350 -0.0000000), wk = 0.0033784 k( 87) = ( 0.1472868 0.2551083 -0.0000000), wk = 0.0033784 k( 88) = ( 0.1395349 0.2416815 -0.0000000), wk = 0.0033784 k( 89) = ( 0.1317830 0.2282548 -0.0000000), wk = 0.0033784 k( 90) = ( 0.1240310 0.2148280 -0.0000000), wk = 0.0033784 k( 91) = ( 0.1162791 0.2014013 -0.0000000), wk = 0.0033784 k( 92) = ( 0.1085271 0.1879745 -0.0000000), wk = 0.0033784 k( 93) = ( 0.1007752 0.1745477 -0.0000000), wk = 0.0033784 k( 94) = ( 0.0930233 0.1611210 -0.0000000), wk = 0.0033784 k( 95) = ( 0.0852713 0.1476943 -0.0000000), wk = 0.0033784 k( 96) = ( 0.0775194 0.1342675 -0.0000000), wk = 0.0033784 k( 97) = ( 0.0697674 0.1208408 -0.0000000), wk = 0.0033784 k( 98) = ( 0.0620155 0.1074140 -0.0000000), wk = 0.0033784 k( 99) = ( 0.0542636 0.0939873 -0.0000000), wk = 0.0033784 k( 100) = ( 0.0465116 0.0805605 -0.0000000), wk = 0.0033784 k( 101) = ( 0.0387597 0.0671338 -0.0000000), wk = 0.0033784 k( 102) = ( 0.0310078 0.0537070 -0.0000000), wk = 0.0033784 k( 103) = ( 0.0232558 0.0402802 -0.0000000), wk = 0.0033784 k( 104) = ( 0.0155039 0.0268535 -0.0000000), wk = 0.0033784 k( 105) = ( 0.0077519 0.0134268 -0.0000000), wk = 0.0033784 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033784 k( 107) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033784 k( 108) = ( 0.0000000 0.0000000 0.0152873), wk = 0.0033784 k( 109) = ( 0.0000000 0.0000000 0.0305746), wk = 0.0033784 k( 110) = ( 0.0000000 0.0000000 0.0458619), wk = 0.0033784 k( 111) = ( 0.0000000 0.0000000 0.0611492), wk = 0.0033784 k( 112) = ( 0.0000000 0.0000000 0.0764366), wk = 0.0033784 k( 113) = ( 0.0000000 0.0000000 0.0917239), wk = 0.0033784 k( 114) = ( 0.0000000 0.0000000 0.1070112), wk = 0.0033784 k( 115) = ( 0.0000000 0.0000000 0.1222985), wk = 0.0033784 k( 116) = ( 0.0000000 0.0000000 0.1375858), wk = 0.0033784 k( 117) = ( 0.0000000 0.0000000 0.1528731), wk = 0.0033784 k( 118) = ( 0.0000000 0.0000000 0.1681604), wk = 0.0033784 k( 119) = ( 0.0000000 0.0000000 0.1834478), wk = 0.0033784 k( 120) = ( 0.0000000 0.0000000 0.1987351), wk = 0.0033784 k( 121) = ( 0.0000000 0.0000000 0.2140224), wk = 0.0033784 k( 122) = ( 0.0000000 0.0000000 0.2293097), wk = 0.0033784 k( 123) = ( 0.0000000 0.0000000 0.2445970), wk = 0.0033784 k( 124) = ( 0.0000000 0.0000000 0.2598843), wk = 0.0033784 k( 125) = ( 0.0000000 0.0000000 0.2751716), wk = 0.0033784 k( 126) = ( 0.0000000 0.0000000 0.2904589), wk = 0.0033784 k( 127) = ( 0.0000000 0.0000000 0.3057463), wk = 0.0033784 k( 128) = ( 0.0000000 0.0000000 0.3210336), wk = 0.0033784 k( 129) = ( 0.0000000 0.0000000 0.3363209), wk = 0.0033784 k( 130) = ( 0.0000000 0.0000000 0.3516082), wk = 0.0033784 k( 131) = ( 0.0000000 0.0000000 0.3668955), wk = 0.0033784 k( 132) = ( 0.0000000 0.0000000 0.3821828), wk = 0.0033784 k( 133) = ( 0.0000000 0.0000000 0.3974701), wk = 0.0033784 k( 134) = ( 0.0000000 0.0000000 0.4127575), wk = 0.0033784 k( 135) = ( 0.0000000 0.0000000 0.4127575), wk = 0.0033784 k( 136) = ( 0.0131579 0.0075967 0.4127575), wk = 0.0033784 k( 137) = ( 0.0263158 0.0151934 0.4127575), wk = 0.0033784 k( 138) = ( 0.0394737 0.0227901 0.4127575), wk = 0.0033784 k( 139) = ( 0.0526316 0.0303869 0.4127575), wk = 0.0033784 k( 140) = ( 0.0657895 0.0379836 0.4127575), wk = 0.0033784 k( 141) = ( 0.0789474 0.0455803 0.4127575), wk = 0.0033784 k( 142) = ( 0.0921053 0.0531770 0.4127575), wk = 0.0033784 k( 143) = ( 0.1052632 0.0607737 0.4127575), wk = 0.0033784 k( 144) = ( 0.1184210 0.0683704 0.4127575), wk = 0.0033784 k( 145) = ( 0.1315790 0.0759671 0.4127575), wk = 0.0033784 k( 146) = ( 0.1447368 0.0835639 0.4127575), wk = 0.0033784 k( 147) = ( 0.1578947 0.0911606 0.4127575), wk = 0.0033784 k( 148) = ( 0.1710526 0.0987573 0.4127575), wk = 0.0033784 k( 149) = ( 0.1842105 0.1063540 0.4127575), wk = 0.0033784 k( 150) = ( 0.1973684 0.1139507 0.4127575), wk = 0.0033784 k( 151) = ( 0.2105263 0.1215474 0.4127575), wk = 0.0033784 k( 152) = ( 0.2236842 0.1291441 0.4127575), wk = 0.0033784 k( 153) = ( 0.2368421 0.1367409 0.4127575), wk = 0.0033784 k( 154) = ( 0.2500000 0.1443376 0.4127575), wk = 0.0033784 k( 155) = ( 0.2631579 0.1519343 0.4127575), wk = 0.0033784 k( 156) = ( 0.2763158 0.1595310 0.4127575), wk = 0.0033784 k( 157) = ( 0.2894737 0.1671277 0.4127575), wk = 0.0033784 k( 158) = ( 0.3026316 0.1747244 0.4127575), wk = 0.0033784 k( 159) = ( 0.3157895 0.1823211 0.4127575), wk = 0.0033784 k( 160) = ( 0.3289474 0.1899179 0.4127575), wk = 0.0033784 k( 161) = ( 0.3421053 0.1975146 0.4127575), wk = 0.0033784 k( 162) = ( 0.3552632 0.2051113 0.4127575), wk = 0.0033784 k( 163) = ( 0.3684211 0.2127080 0.4127575), wk = 0.0033784 k( 164) = ( 0.3815789 0.2203047 0.4127575), wk = 0.0033784 k( 165) = ( 0.3947368 0.2279014 0.4127575), wk = 0.0033784 k( 166) = ( 0.4078947 0.2354981 0.4127575), wk = 0.0033784 k( 167) = ( 0.4210526 0.2430948 0.4127575), wk = 0.0033784 k( 168) = ( 0.4342105 0.2506916 0.4127575), wk = 0.0033784 k( 169) = ( 0.4473684 0.2582883 0.4127575), wk = 0.0033784 k( 170) = ( 0.4605263 0.2658850 0.4127575), wk = 0.0033784 k( 171) = ( 0.4736842 0.2734817 0.4127575), wk = 0.0033784 k( 172) = ( 0.4868421 0.2810784 0.4127575), wk = 0.0033784 k( 173) = ( 0.5000000 0.2886751 0.4127575), wk = 0.0033784 k( 174) = ( 0.5000000 0.2886751 0.4127575), wk = 0.0033784 k( 175) = ( 0.4924242 0.3017967 0.4127575), wk = 0.0033784 k( 176) = ( 0.4848485 0.3149183 0.4127575), wk = 0.0033784 k( 177) = ( 0.4772727 0.3280399 0.4127575), wk = 0.0033784 k( 178) = ( 0.4696970 0.3411615 0.4127575), wk = 0.0033784 k( 179) = ( 0.4621212 0.3542831 0.4127575), wk = 0.0033784 k( 180) = ( 0.4545455 0.3674047 0.4127575), wk = 0.0033784 k( 181) = ( 0.4469697 0.3805263 0.4127575), wk = 0.0033784 k( 182) = ( 0.4393939 0.3936479 0.4127575), wk = 0.0033784 k( 183) = ( 0.4318182 0.4067695 0.4127575), wk = 0.0033784 k( 184) = ( 0.4242424 0.4198911 0.4127575), wk = 0.0033784 k( 185) = ( 0.4166667 0.4330127 0.4127575), wk = 0.0033784 k( 186) = ( 0.4090909 0.4461343 0.4127575), wk = 0.0033784 k( 187) = ( 0.4015151 0.4592559 0.4127575), wk = 0.0033784 k( 188) = ( 0.3939394 0.4723775 0.4127575), wk = 0.0033784 k( 189) = ( 0.3863636 0.4854991 0.4127575), wk = 0.0033784 k( 190) = ( 0.3787879 0.4986207 0.4127575), wk = 0.0033784 k( 191) = ( 0.3712121 0.5117423 0.4127575), wk = 0.0033784 k( 192) = ( 0.3636364 0.5248639 0.4127575), wk = 0.0033784 k( 193) = ( 0.3560606 0.5379855 0.4127575), wk = 0.0033784 k( 194) = ( 0.3484849 0.5511071 0.4127575), wk = 0.0033784 k( 195) = ( 0.3409091 0.5642287 0.4127575), wk = 0.0033784 k( 196) = ( 0.3333333 0.5773503 0.4127575), wk = 0.0033784 k( 197) = ( 0.3333333 0.5773503 0.4127575), wk = 0.0033784 k( 198) = ( 0.3255814 0.5639235 0.4127575), wk = 0.0033784 k( 199) = ( 0.3178295 0.5504968 0.4127575), wk = 0.0033784 k( 200) = ( 0.3100775 0.5370700 0.4127575), wk = 0.0033784 k( 201) = ( 0.3023256 0.5236433 0.4127575), wk = 0.0033784 k( 202) = ( 0.2945736 0.5102165 0.4127575), wk = 0.0033784 k( 203) = ( 0.2868217 0.4967898 0.4127575), wk = 0.0033784 k( 204) = ( 0.2790698 0.4833630 0.4127575), wk = 0.0033784 k( 205) = ( 0.2713178 0.4699363 0.4127575), wk = 0.0033784 k( 206) = ( 0.2635659 0.4565095 0.4127575), wk = 0.0033784 k( 207) = ( 0.2558140 0.4430828 0.4127575), wk = 0.0033784 k( 208) = ( 0.2480620 0.4296560 0.4127575), wk = 0.0033784 k( 209) = ( 0.2403101 0.4162293 0.4127575), wk = 0.0033784 k( 210) = ( 0.2325581 0.4028025 0.4127575), wk = 0.0033784 k( 211) = ( 0.2248062 0.3893758 0.4127575), wk = 0.0033784 k( 212) = ( 0.2170543 0.3759490 0.4127575), wk = 0.0033784 k( 213) = ( 0.2093023 0.3625223 0.4127575), wk = 0.0033784 k( 214) = ( 0.2015504 0.3490955 0.4127575), wk = 0.0033784 k( 215) = ( 0.1937985 0.3356688 0.4127575), wk = 0.0033784 k( 216) = ( 0.1860465 0.3222420 0.4127575), wk = 0.0033784 k( 217) = ( 0.1782946 0.3088153 0.4127575), wk = 0.0033784 k( 218) = ( 0.1705426 0.2953885 0.4127575), wk = 0.0033784 k( 219) = ( 0.1627907 0.2819618 0.4127575), wk = 0.0033784 k( 220) = ( 0.1550388 0.2685350 0.4127575), wk = 0.0033784 k( 221) = ( 0.1472868 0.2551083 0.4127575), wk = 0.0033784 k( 222) = ( 0.1395349 0.2416815 0.4127575), wk = 0.0033784 k( 223) = ( 0.1317830 0.2282548 0.4127575), wk = 0.0033784 k( 224) = ( 0.1240310 0.2148280 0.4127575), wk = 0.0033784 k( 225) = ( 0.1162791 0.2014013 0.4127575), wk = 0.0033784 k( 226) = ( 0.1085271 0.1879745 0.4127575), wk = 0.0033784 k( 227) = ( 0.1007752 0.1745477 0.4127575), wk = 0.0033784 k( 228) = ( 0.0930233 0.1611210 0.4127575), wk = 0.0033784 k( 229) = ( 0.0852713 0.1476943 0.4127575), wk = 0.0033784 k( 230) = ( 0.0775194 0.1342675 0.4127575), wk = 0.0033784 k( 231) = ( 0.0697674 0.1208408 0.4127575), wk = 0.0033784 k( 232) = ( 0.0620155 0.1074140 0.4127575), wk = 0.0033784 k( 233) = ( 0.0542636 0.0939873 0.4127575), wk = 0.0033784 k( 234) = ( 0.0465116 0.0805605 0.4127575), wk = 0.0033784 k( 235) = ( 0.0387597 0.0671338 0.4127575), wk = 0.0033784 k( 236) = ( 0.0310078 0.0537070 0.4127575), wk = 0.0033784 k( 237) = ( 0.0232558 0.0402802 0.4127575), wk = 0.0033784 k( 238) = ( 0.0155039 0.0268535 0.4127575), wk = 0.0033784 k( 239) = ( 0.0077519 0.0134268 0.4127575), wk = 0.0033784 k( 240) = ( 0.0000000 0.0000000 0.4127575), wk = 0.0033784 k( 241) = ( 0.5000000 0.2886751 0.4127575), wk = 0.0033784 k( 242) = ( 0.5000000 0.2886751 0.3974701), wk = 0.0033784 k( 243) = ( 0.5000000 0.2886751 0.3821828), wk = 0.0033784 k( 244) = ( 0.5000000 0.2886751 0.3668955), wk = 0.0033784 k( 245) = ( 0.5000000 0.2886751 0.3516082), wk = 0.0033784 k( 246) = ( 0.5000000 0.2886751 0.3363209), wk = 0.0033784 k( 247) = ( 0.5000000 0.2886751 0.3210336), wk = 0.0033784 k( 248) = ( 0.5000000 0.2886751 0.3057463), wk = 0.0033784 k( 249) = ( 0.5000000 0.2886751 0.2904589), wk = 0.0033784 k( 250) = ( 0.5000000 0.2886751 0.2751716), wk = 0.0033784 k( 251) = ( 0.5000000 0.2886751 0.2598843), wk = 0.0033784 k( 252) = ( 0.5000000 0.2886751 0.2445970), wk = 0.0033784 k( 253) = ( 0.5000000 0.2886751 0.2293097), wk = 0.0033784 k( 254) = ( 0.5000000 0.2886751 0.2140224), wk = 0.0033784 k( 255) = ( 0.5000000 0.2886751 0.1987351), wk = 0.0033784 k( 256) = ( 0.5000000 0.2886751 0.1834478), wk = 0.0033784 k( 257) = ( 0.5000000 0.2886751 0.1681604), wk = 0.0033784 k( 258) = ( 0.5000000 0.2886751 0.1528731), wk = 0.0033784 k( 259) = ( 0.5000000 0.2886751 0.1375858), wk = 0.0033784 k( 260) = ( 0.5000000 0.2886751 0.1222985), wk = 0.0033784 k( 261) = ( 0.5000000 0.2886751 0.1070112), wk = 0.0033784 k( 262) = ( 0.5000000 0.2886751 0.0917239), wk = 0.0033784 k( 263) = ( 0.5000000 0.2886751 0.0764366), wk = 0.0033784 k( 264) = ( 0.5000000 0.2886751 0.0611492), wk = 0.0033784 k( 265) = ( 0.5000000 0.2886751 0.0458619), wk = 0.0033784 k( 266) = ( 0.5000000 0.2886751 0.0305746), wk = 0.0033784 k( 267) = ( 0.5000000 0.2886751 0.0152873), wk = 0.0033784 k( 268) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033784 k( 269) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033784 k( 270) = ( 0.3333333 0.5773503 0.0152873), wk = 0.0033784 k( 271) = ( 0.3333333 0.5773503 0.0305746), wk = 0.0033784 k( 272) = ( 0.3333333 0.5773503 0.0458619), wk = 0.0033784 k( 273) = ( 0.3333333 0.5773503 0.0611492), wk = 0.0033784 k( 274) = ( 0.3333333 0.5773503 0.0764366), wk = 0.0033784 k( 275) = ( 0.3333333 0.5773503 0.0917239), wk = 0.0033784 k( 276) = ( 0.3333333 0.5773503 0.1070112), wk = 0.0033784 k( 277) = ( 0.3333333 0.5773503 0.1222985), wk = 0.0033784 k( 278) = ( 0.3333333 0.5773503 0.1375858), wk = 0.0033784 k( 279) = ( 0.3333333 0.5773503 0.1528731), wk = 0.0033784 k( 280) = ( 0.3333333 0.5773503 0.1681604), wk = 0.0033784 k( 281) = ( 0.3333333 0.5773503 0.1834478), wk = 0.0033784 k( 282) = ( 0.3333333 0.5773503 0.1987351), wk = 0.0033784 k( 283) = ( 0.3333333 0.5773503 0.2140224), wk = 0.0033784 k( 284) = ( 0.3333333 0.5773503 0.2293097), wk = 0.0033784 k( 285) = ( 0.3333333 0.5773503 0.2445970), wk = 0.0033784 k( 286) = ( 0.3333333 0.5773503 0.2598843), wk = 0.0033784 k( 287) = ( 0.3333333 0.5773503 0.2751716), wk = 0.0033784 k( 288) = ( 0.3333333 0.5773503 0.2904589), wk = 0.0033784 k( 289) = ( 0.3333333 0.5773503 0.3057463), wk = 0.0033784 k( 290) = ( 0.3333333 0.5773503 0.3210336), wk = 0.0033784 k( 291) = ( 0.3333333 0.5773503 0.3363209), wk = 0.0033784 k( 292) = ( 0.3333333 0.5773503 0.3516082), wk = 0.0033784 k( 293) = ( 0.3333333 0.5773503 0.3668955), wk = 0.0033784 k( 294) = ( 0.3333333 0.5773503 0.3821828), wk = 0.0033784 k( 295) = ( 0.3333333 0.5773503 0.3974701), wk = 0.0033784 k( 296) = ( 0.3333333 0.5773503 0.4127575), wk = 0.0033784 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033784 k( 2) = ( 0.0131579 -0.0000000 -0.0000000), wk = 0.0033784 k( 3) = ( 0.0263158 -0.0000000 -0.0000000), wk = 0.0033784 k( 4) = ( 0.0394737 -0.0000000 0.0000000), wk = 0.0033784 k( 5) = ( 0.0526316 -0.0000000 -0.0000000), wk = 0.0033784 k( 6) = ( 0.0657895 -0.0000000 0.0000000), wk = 0.0033784 k( 7) = ( 0.0789474 -0.0000000 0.0000000), wk = 0.0033784 k( 8) = ( 0.0921053 -0.0000000 0.0000000), wk = 0.0033784 k( 9) = ( 0.1052632 -0.0000000 -0.0000000), wk = 0.0033784 k( 10) = ( 0.1184210 -0.0000000 0.0000000), wk = 0.0033784 k( 11) = ( 0.1315790 -0.0000000 0.0000000), wk = 0.0033784 k( 12) = ( 0.1447368 -0.0000000 -0.0000000), wk = 0.0033784 k( 13) = ( 0.1578947 -0.0000000 0.0000000), wk = 0.0033784 k( 14) = ( 0.1710526 -0.0000000 -0.0000000), wk = 0.0033784 k( 15) = ( 0.1842105 -0.0000000 -0.0000000), wk = 0.0033784 k( 16) = ( 0.1973684 -0.0000000 0.0000000), wk = 0.0033784 k( 17) = ( 0.2105263 -0.0000000 -0.0000000), wk = 0.0033784 k( 18) = ( 0.2236842 -0.0000000 0.0000000), wk = 0.0033784 k( 19) = ( 0.2368421 -0.0000000 0.0000000), wk = 0.0033784 k( 20) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0033784 k( 21) = ( 0.2631579 -0.0000000 -0.0000000), wk = 0.0033784 k( 22) = ( 0.2763158 -0.0000000 -0.0000000), wk = 0.0033784 k( 23) = ( 0.2894737 -0.0000000 -0.0000000), wk = 0.0033784 k( 24) = ( 0.3026316 -0.0000000 0.0000000), wk = 0.0033784 k( 25) = ( 0.3157895 -0.0000000 -0.0000000), wk = 0.0033784 k( 26) = ( 0.3289474 -0.0000000 -0.0000000), wk = 0.0033784 k( 27) = ( 0.3421053 -0.0000000 -0.0000000), wk = 0.0033784 k( 28) = ( 0.3552632 -0.0000000 0.0000000), wk = 0.0033784 k( 29) = ( 0.3684211 -0.0000000 -0.0000000), wk = 0.0033784 k( 30) = ( 0.3815789 -0.0000000 -0.0000000), wk = 0.0033784 k( 31) = ( 0.3947368 -0.0000000 0.0000000), wk = 0.0033784 k( 32) = ( 0.4078947 -0.0000000 -0.0000000), wk = 0.0033784 k( 33) = ( 0.4210526 -0.0000000 0.0000000), wk = 0.0033784 k( 34) = ( 0.4342105 -0.0000000 0.0000000), wk = 0.0033784 k( 35) = ( 0.4473684 -0.0000000 0.0000000), wk = 0.0033784 k( 36) = ( 0.4605263 -0.0000000 0.0000000), wk = 0.0033784 k( 37) = ( 0.4736842 -0.0000000 0.0000000), wk = 0.0033784 k( 38) = ( 0.4868421 -0.0000000 0.0000000), wk = 0.0033784 k( 39) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033784 k( 40) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033784 k( 41) = ( 0.4924242 0.0151515 0.0000000), wk = 0.0033784 k( 42) = ( 0.4848485 0.0303030 -0.0000000), wk = 0.0033784 k( 43) = ( 0.4772727 0.0454545 0.0000000), wk = 0.0033784 k( 44) = ( 0.4696970 0.0606061 -0.0000000), wk = 0.0033784 k( 45) = ( 0.4621212 0.0757576 -0.0000000), wk = 0.0033784 k( 46) = ( 0.4545455 0.0909091 -0.0000000), wk = 0.0033784 k( 47) = ( 0.4469697 0.1060606 -0.0000000), wk = 0.0033784 k( 48) = ( 0.4393939 0.1212121 0.0000000), wk = 0.0033784 k( 49) = ( 0.4318182 0.1363636 0.0000000), wk = 0.0033784 k( 50) = ( 0.4242424 0.1515151 0.0000000), wk = 0.0033784 k( 51) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0033784 k( 52) = ( 0.4090909 0.1818182 0.0000000), wk = 0.0033784 k( 53) = ( 0.4015151 0.1969697 -0.0000000), wk = 0.0033784 k( 54) = ( 0.3939394 0.2121212 -0.0000000), wk = 0.0033784 k( 55) = ( 0.3863636 0.2272727 0.0000000), wk = 0.0033784 k( 56) = ( 0.3787879 0.2424242 0.0000000), wk = 0.0033784 k( 57) = ( 0.3712121 0.2575758 -0.0000000), wk = 0.0033784 k( 58) = ( 0.3636364 0.2727273 0.0000000), wk = 0.0033784 k( 59) = ( 0.3560606 0.2878788 0.0000000), wk = 0.0033784 k( 60) = ( 0.3484849 0.3030303 -0.0000000), wk = 0.0033784 k( 61) = ( 0.3409091 0.3181818 -0.0000000), wk = 0.0033784 k( 62) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033784 k( 63) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033784 k( 64) = ( 0.3255814 0.3255814 0.0000000), wk = 0.0033784 k( 65) = ( 0.3178295 0.3178295 0.0000000), wk = 0.0033784 k( 66) = ( 0.3100775 0.3100775 0.0000000), wk = 0.0033784 k( 67) = ( 0.3023256 0.3023256 0.0000000), wk = 0.0033784 k( 68) = ( 0.2945736 0.2945736 0.0000000), wk = 0.0033784 k( 69) = ( 0.2868217 0.2868217 0.0000000), wk = 0.0033784 k( 70) = ( 0.2790698 0.2790698 0.0000000), wk = 0.0033784 k( 71) = ( 0.2713178 0.2713178 -0.0000000), wk = 0.0033784 k( 72) = ( 0.2635659 0.2635659 -0.0000000), wk = 0.0033784 k( 73) = ( 0.2558140 0.2558139 0.0000000), wk = 0.0033784 k( 74) = ( 0.2480620 0.2480620 -0.0000000), wk = 0.0033784 k( 75) = ( 0.2403101 0.2403101 -0.0000000), wk = 0.0033784 k( 76) = ( 0.2325581 0.2325581 -0.0000000), wk = 0.0033784 k( 77) = ( 0.2248062 0.2248062 0.0000000), wk = 0.0033784 k( 78) = ( 0.2170543 0.2170543 0.0000000), wk = 0.0033784 k( 79) = ( 0.2093023 0.2093023 -0.0000000), wk = 0.0033784 k( 80) = ( 0.2015504 0.2015504 0.0000000), wk = 0.0033784 k( 81) = ( 0.1937985 0.1937984 0.0000000), wk = 0.0033784 k( 82) = ( 0.1860465 0.1860465 0.0000000), wk = 0.0033784 k( 83) = ( 0.1782946 0.1782946 0.0000000), wk = 0.0033784 k( 84) = ( 0.1705426 0.1705426 0.0000000), wk = 0.0033784 k( 85) = ( 0.1627907 0.1627907 0.0000000), wk = 0.0033784 k( 86) = ( 0.1550388 0.1550388 0.0000000), wk = 0.0033784 k( 87) = ( 0.1472868 0.1472868 0.0000000), wk = 0.0033784 k( 88) = ( 0.1395349 0.1395349 0.0000000), wk = 0.0033784 k( 89) = ( 0.1317830 0.1317829 -0.0000000), wk = 0.0033784 k( 90) = ( 0.1240310 0.1240310 -0.0000000), wk = 0.0033784 k( 91) = ( 0.1162791 0.1162791 -0.0000000), wk = 0.0033784 k( 92) = ( 0.1085271 0.1085271 0.0000000), wk = 0.0033784 k( 93) = ( 0.1007752 0.1007752 -0.0000000), wk = 0.0033784 k( 94) = ( 0.0930233 0.0930233 -0.0000000), wk = 0.0033784 k( 95) = ( 0.0852713 0.0852713 0.0000000), wk = 0.0033784 k( 96) = ( 0.0775194 0.0775194 0.0000000), wk = 0.0033784 k( 97) = ( 0.0697674 0.0697674 0.0000000), wk = 0.0033784 k( 98) = ( 0.0620155 0.0620155 -0.0000000), wk = 0.0033784 k( 99) = ( 0.0542636 0.0542636 0.0000000), wk = 0.0033784 k( 100) = ( 0.0465116 0.0465116 -0.0000000), wk = 0.0033784 k( 101) = ( 0.0387597 0.0387597 0.0000000), wk = 0.0033784 k( 102) = ( 0.0310078 0.0310077 -0.0000000), wk = 0.0033784 k( 103) = ( 0.0232558 0.0232558 0.0000000), wk = 0.0033784 k( 104) = ( 0.0155039 0.0155039 0.0000000), wk = 0.0033784 k( 105) = ( 0.0077519 0.0077519 0.0000000), wk = 0.0033784 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033784 k( 107) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033784 k( 108) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0033784 k( 109) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0033784 k( 110) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0033784 k( 111) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0033784 k( 112) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0033784 k( 113) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0033784 k( 114) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0033784 k( 115) = ( 0.0000000 0.0000000 0.1481481), wk = 0.0033784 k( 116) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033784 k( 117) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0033784 k( 118) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0033784 k( 119) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0033784 k( 120) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0033784 k( 121) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0033784 k( 122) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0033784 k( 123) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0033784 k( 124) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0033784 k( 125) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033784 k( 126) = ( 0.0000000 0.0000000 0.3518518), wk = 0.0033784 k( 127) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0033784 k( 128) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0033784 k( 129) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0033784 k( 130) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0033784 k( 131) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0033784 k( 132) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0033784 k( 133) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0033784 k( 134) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033784 k( 135) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033784 k( 136) = ( 0.0131579 -0.0000000 0.5000000), wk = 0.0033784 k( 137) = ( 0.0263158 -0.0000000 0.5000000), wk = 0.0033784 k( 138) = ( 0.0394737 -0.0000000 0.5000000), wk = 0.0033784 k( 139) = ( 0.0526316 -0.0000000 0.5000000), wk = 0.0033784 k( 140) = ( 0.0657895 -0.0000000 0.5000000), wk = 0.0033784 k( 141) = ( 0.0789474 -0.0000000 0.5000000), wk = 0.0033784 k( 142) = ( 0.0921053 -0.0000000 0.5000000), wk = 0.0033784 k( 143) = ( 0.1052632 -0.0000000 0.5000000), wk = 0.0033784 k( 144) = ( 0.1184210 -0.0000000 0.5000000), wk = 0.0033784 k( 145) = ( 0.1315790 -0.0000000 0.5000000), wk = 0.0033784 k( 146) = ( 0.1447368 -0.0000000 0.5000000), wk = 0.0033784 k( 147) = ( 0.1578947 -0.0000000 0.5000000), wk = 0.0033784 k( 148) = ( 0.1710526 -0.0000000 0.5000000), wk = 0.0033784 k( 149) = ( 0.1842105 -0.0000000 0.5000000), wk = 0.0033784 k( 150) = ( 0.1973684 -0.0000000 0.5000000), wk = 0.0033784 k( 151) = ( 0.2105263 -0.0000000 0.5000000), wk = 0.0033784 k( 152) = ( 0.2236842 -0.0000000 0.5000000), wk = 0.0033784 k( 153) = ( 0.2368421 -0.0000000 0.5000000), wk = 0.0033784 k( 154) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0033784 k( 155) = ( 0.2631579 -0.0000000 0.5000000), wk = 0.0033784 k( 156) = ( 0.2763158 -0.0000000 0.5000000), wk = 0.0033784 k( 157) = ( 0.2894737 -0.0000000 0.5000000), wk = 0.0033784 k( 158) = ( 0.3026316 -0.0000000 0.5000000), wk = 0.0033784 k( 159) = ( 0.3157895 -0.0000000 0.5000000), wk = 0.0033784 k( 160) = ( 0.3289474 -0.0000000 0.5000000), wk = 0.0033784 k( 161) = ( 0.3421053 -0.0000000 0.5000000), wk = 0.0033784 k( 162) = ( 0.3552632 -0.0000000 0.5000000), wk = 0.0033784 k( 163) = ( 0.3684211 -0.0000000 0.5000000), wk = 0.0033784 k( 164) = ( 0.3815789 -0.0000000 0.5000000), wk = 0.0033784 k( 165) = ( 0.3947368 -0.0000000 0.5000000), wk = 0.0033784 k( 166) = ( 0.4078947 -0.0000000 0.5000000), wk = 0.0033784 k( 167) = ( 0.4210526 -0.0000000 0.5000000), wk = 0.0033784 k( 168) = ( 0.4342105 -0.0000000 0.5000000), wk = 0.0033784 k( 169) = ( 0.4473684 -0.0000000 0.5000000), wk = 0.0033784 k( 170) = ( 0.4605263 -0.0000000 0.5000000), wk = 0.0033784 k( 171) = ( 0.4736842 -0.0000000 0.5000000), wk = 0.0033784 k( 172) = ( 0.4868421 -0.0000000 0.5000000), wk = 0.0033784 k( 173) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0033784 k( 174) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0033784 k( 175) = ( 0.4924242 0.0151515 0.5000000), wk = 0.0033784 k( 176) = ( 0.4848485 0.0303030 0.5000000), wk = 0.0033784 k( 177) = ( 0.4772727 0.0454545 0.5000000), wk = 0.0033784 k( 178) = ( 0.4696970 0.0606061 0.5000000), wk = 0.0033784 k( 179) = ( 0.4621212 0.0757576 0.5000000), wk = 0.0033784 k( 180) = ( 0.4545455 0.0909091 0.5000000), wk = 0.0033784 k( 181) = ( 0.4469697 0.1060606 0.5000000), wk = 0.0033784 k( 182) = ( 0.4393939 0.1212121 0.5000000), wk = 0.0033784 k( 183) = ( 0.4318182 0.1363636 0.5000000), wk = 0.0033784 k( 184) = ( 0.4242424 0.1515151 0.5000000), wk = 0.0033784 k( 185) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0033784 k( 186) = ( 0.4090909 0.1818182 0.5000000), wk = 0.0033784 k( 187) = ( 0.4015151 0.1969697 0.5000000), wk = 0.0033784 k( 188) = ( 0.3939394 0.2121212 0.5000000), wk = 0.0033784 k( 189) = ( 0.3863636 0.2272727 0.5000000), wk = 0.0033784 k( 190) = ( 0.3787879 0.2424242 0.5000000), wk = 0.0033784 k( 191) = ( 0.3712121 0.2575758 0.5000000), wk = 0.0033784 k( 192) = ( 0.3636364 0.2727273 0.5000000), wk = 0.0033784 k( 193) = ( 0.3560606 0.2878788 0.5000000), wk = 0.0033784 k( 194) = ( 0.3484849 0.3030303 0.5000000), wk = 0.0033784 k( 195) = ( 0.3409091 0.3181818 0.5000000), wk = 0.0033784 k( 196) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033784 k( 197) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033784 k( 198) = ( 0.3255814 0.3255814 0.5000000), wk = 0.0033784 k( 199) = ( 0.3178295 0.3178295 0.5000000), wk = 0.0033784 k( 200) = ( 0.3100775 0.3100775 0.5000000), wk = 0.0033784 k( 201) = ( 0.3023256 0.3023256 0.5000000), wk = 0.0033784 k( 202) = ( 0.2945736 0.2945736 0.5000000), wk = 0.0033784 k( 203) = ( 0.2868217 0.2868217 0.5000000), wk = 0.0033784 k( 204) = ( 0.2790698 0.2790698 0.5000000), wk = 0.0033784 k( 205) = ( 0.2713178 0.2713178 0.5000000), wk = 0.0033784 k( 206) = ( 0.2635659 0.2635659 0.5000000), wk = 0.0033784 k( 207) = ( 0.2558140 0.2558139 0.5000000), wk = 0.0033784 k( 208) = ( 0.2480620 0.2480620 0.5000000), wk = 0.0033784 k( 209) = ( 0.2403101 0.2403101 0.5000000), wk = 0.0033784 k( 210) = ( 0.2325581 0.2325581 0.5000000), wk = 0.0033784 k( 211) = ( 0.2248062 0.2248062 0.5000000), wk = 0.0033784 k( 212) = ( 0.2170543 0.2170543 0.5000000), wk = 0.0033784 k( 213) = ( 0.2093023 0.2093023 0.5000000), wk = 0.0033784 k( 214) = ( 0.2015504 0.2015504 0.5000000), wk = 0.0033784 k( 215) = ( 0.1937985 0.1937984 0.5000000), wk = 0.0033784 k( 216) = ( 0.1860465 0.1860465 0.5000000), wk = 0.0033784 k( 217) = ( 0.1782946 0.1782946 0.5000000), wk = 0.0033784 k( 218) = ( 0.1705426 0.1705426 0.5000000), wk = 0.0033784 k( 219) = ( 0.1627907 0.1627907 0.5000000), wk = 0.0033784 k( 220) = ( 0.1550388 0.1550388 0.5000000), wk = 0.0033784 k( 221) = ( 0.1472868 0.1472868 0.5000000), wk = 0.0033784 k( 222) = ( 0.1395349 0.1395349 0.5000000), wk = 0.0033784 k( 223) = ( 0.1317830 0.1317829 0.5000000), wk = 0.0033784 k( 224) = ( 0.1240310 0.1240310 0.5000000), wk = 0.0033784 k( 225) = ( 0.1162791 0.1162791 0.5000000), wk = 0.0033784 k( 226) = ( 0.1085271 0.1085271 0.5000000), wk = 0.0033784 k( 227) = ( 0.1007752 0.1007752 0.5000000), wk = 0.0033784 k( 228) = ( 0.0930233 0.0930233 0.5000000), wk = 0.0033784 k( 229) = ( 0.0852713 0.0852713 0.5000000), wk = 0.0033784 k( 230) = ( 0.0775194 0.0775194 0.5000000), wk = 0.0033784 k( 231) = ( 0.0697674 0.0697674 0.5000000), wk = 0.0033784 k( 232) = ( 0.0620155 0.0620155 0.5000000), wk = 0.0033784 k( 233) = ( 0.0542636 0.0542636 0.5000000), wk = 0.0033784 k( 234) = ( 0.0465116 0.0465116 0.5000000), wk = 0.0033784 k( 235) = ( 0.0387597 0.0387597 0.5000000), wk = 0.0033784 k( 236) = ( 0.0310078 0.0310077 0.5000000), wk = 0.0033784 k( 237) = ( 0.0232558 0.0232558 0.5000000), wk = 0.0033784 k( 238) = ( 0.0155039 0.0155039 0.5000000), wk = 0.0033784 k( 239) = ( 0.0077519 0.0077519 0.5000000), wk = 0.0033784 k( 240) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033784 k( 241) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0033784 k( 242) = ( 0.5000000 -0.0000000 0.4814815), wk = 0.0033784 k( 243) = ( 0.5000000 -0.0000000 0.4629630), wk = 0.0033784 k( 244) = ( 0.5000000 -0.0000000 0.4444444), wk = 0.0033784 k( 245) = ( 0.5000000 -0.0000000 0.4259259), wk = 0.0033784 k( 246) = ( 0.5000000 -0.0000000 0.4074074), wk = 0.0033784 k( 247) = ( 0.5000000 -0.0000000 0.3888889), wk = 0.0033784 k( 248) = ( 0.5000000 -0.0000000 0.3703704), wk = 0.0033784 k( 249) = ( 0.5000000 -0.0000000 0.3518518), wk = 0.0033784 k( 250) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0033784 k( 251) = ( 0.5000000 -0.0000000 0.3148148), wk = 0.0033784 k( 252) = ( 0.5000000 -0.0000000 0.2962963), wk = 0.0033784 k( 253) = ( 0.5000000 -0.0000000 0.2777778), wk = 0.0033784 k( 254) = ( 0.5000000 -0.0000000 0.2592593), wk = 0.0033784 k( 255) = ( 0.5000000 -0.0000000 0.2407407), wk = 0.0033784 k( 256) = ( 0.5000000 -0.0000000 0.2222222), wk = 0.0033784 k( 257) = ( 0.5000000 -0.0000000 0.2037037), wk = 0.0033784 k( 258) = ( 0.5000000 -0.0000000 0.1851852), wk = 0.0033784 k( 259) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0033784 k( 260) = ( 0.5000000 -0.0000000 0.1481481), wk = 0.0033784 k( 261) = ( 0.5000000 -0.0000000 0.1296296), wk = 0.0033784 k( 262) = ( 0.5000000 -0.0000000 0.1111111), wk = 0.0033784 k( 263) = ( 0.5000000 -0.0000000 0.0925926), wk = 0.0033784 k( 264) = ( 0.5000000 -0.0000000 0.0740741), wk = 0.0033784 k( 265) = ( 0.5000000 -0.0000000 0.0555556), wk = 0.0033784 k( 266) = ( 0.5000000 -0.0000000 0.0370370), wk = 0.0033784 k( 267) = ( 0.5000000 -0.0000000 0.0185185), wk = 0.0033784 k( 268) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033784 k( 269) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033784 k( 270) = ( 0.3333333 0.3333333 0.0185185), wk = 0.0033784 k( 271) = ( 0.3333333 0.3333333 0.0370370), wk = 0.0033784 k( 272) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0033784 k( 273) = ( 0.3333333 0.3333333 0.0740741), wk = 0.0033784 k( 274) = ( 0.3333333 0.3333333 0.0925926), wk = 0.0033784 k( 275) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0033784 k( 276) = ( 0.3333333 0.3333333 0.1296296), wk = 0.0033784 k( 277) = ( 0.3333333 0.3333333 0.1481482), wk = 0.0033784 k( 278) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0033784 k( 279) = ( 0.3333333 0.3333333 0.1851852), wk = 0.0033784 k( 280) = ( 0.3333333 0.3333333 0.2037037), wk = 0.0033784 k( 281) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0033784 k( 282) = ( 0.3333333 0.3333333 0.2407407), wk = 0.0033784 k( 283) = ( 0.3333333 0.3333333 0.2592593), wk = 0.0033784 k( 284) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0033784 k( 285) = ( 0.3333333 0.3333333 0.2962963), wk = 0.0033784 k( 286) = ( 0.3333333 0.3333333 0.3148148), wk = 0.0033784 k( 287) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033784 k( 288) = ( 0.3333333 0.3333333 0.3518519), wk = 0.0033784 k( 289) = ( 0.3333333 0.3333333 0.3703704), wk = 0.0033784 k( 290) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0033784 k( 291) = ( 0.3333333 0.3333333 0.4074074), wk = 0.0033784 k( 292) = ( 0.3333333 0.3333333 0.4259259), wk = 0.0033784 k( 293) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0033784 k( 294) = ( 0.3333333 0.3333333 0.4629630), wk = 0.0033784 k( 295) = ( 0.3333333 0.3333333 0.4814815), wk = 0.0033784 k( 296) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033784 Dense grid: 39603 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 288, 30) NL pseudopotentials 0.29 Mb ( 144, 132) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1107) G-vector shells 0.00 Mb ( 538) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 288, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.12 Mb ( 132, 2, 30) The potential is recalculated from file : ./Zr2Al.save/charge-density.dat Starting wfc are 88 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 3.2 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.7 secs Computing kpt #: 8 total cpu time spent up to now is 5.1 secs Computing kpt #: 9 total cpu time spent up to now is 5.6 secs Computing kpt #: 10 total cpu time spent up to now is 6.0 secs Computing kpt #: 11 total cpu time spent up to now is 6.4 secs Computing kpt #: 12 total cpu time spent up to now is 6.9 secs Computing kpt #: 13 total cpu time spent up to now is 7.3 secs Computing kpt #: 14 total cpu time spent up to now is 7.7 secs Computing kpt #: 15 total cpu time spent up to now is 8.2 secs Computing kpt #: 16 total cpu time spent up to now is 8.6 secs Computing kpt #: 17 total cpu time spent up to now is 9.1 secs Computing kpt #: 18 total cpu time spent up to now is 9.5 secs Computing kpt #: 19 total cpu time spent up to now is 9.9 secs Computing kpt #: 20 total cpu time spent up to now is 10.4 secs Computing kpt #: 21 total cpu time spent up to now is 10.8 secs Computing kpt #: 22 total cpu time spent up to now is 11.3 secs Computing kpt #: 23 total cpu time spent up to now is 11.8 secs Computing kpt #: 24 total cpu time spent up to now is 12.2 secs Computing kpt #: 25 total cpu time spent up to now is 12.7 secs Computing kpt #: 26 total cpu time spent up to now is 13.1 secs Computing kpt #: 27 total cpu time spent up to now is 13.6 secs Computing kpt #: 28 total cpu time spent up to now is 14.0 secs Computing kpt #: 29 total cpu time spent up to now is 14.5 secs Computing kpt #: 30 total cpu time spent up to now is 15.0 secs Computing kpt #: 31 total cpu time spent up to now is 15.5 secs Computing kpt #: 32 total cpu time spent up to now is 16.0 secs Computing kpt #: 33 total cpu time spent up to now is 16.5 secs Computing kpt #: 34 total cpu time spent up to now is 17.0 secs Computing kpt #: 35 total cpu time spent up to now is 17.6 secs Computing kpt #: 36 total cpu time spent up to now is 18.1 secs Computing kpt #: 37 total cpu time spent up to now is 18.7 secs Computing kpt #: 38 total cpu time spent up to now is 19.3 secs Computing kpt #: 39 total cpu time spent up to now is 19.8 secs Computing kpt #: 40 total cpu time spent up to now is 20.4 secs Computing kpt #: 41 total cpu time spent up to now is 21.0 secs Computing kpt #: 42 total cpu time spent up to now is 21.6 secs Computing kpt #: 43 total cpu time spent up to now is 22.2 secs Computing kpt #: 44 total cpu time spent up to now is 22.8 secs Computing kpt #: 45 total cpu time spent up to now is 23.6 secs Computing kpt #: 46 total cpu time spent up to now is 24.4 secs Computing kpt #: 47 total cpu time spent up to now is 25.0 secs Computing kpt #: 48 total cpu time spent up to now is 25.5 secs Computing kpt #: 49 total cpu time spent up to now is 26.1 secs Computing kpt #: 50 total cpu time spent up to now is 26.6 secs Computing kpt #: 51 total cpu time spent up to now is 27.2 secs Computing kpt #: 52 total cpu time spent up to now is 27.7 secs Computing kpt #: 53 total cpu time spent up to now is 28.3 secs Computing kpt #: 54 total cpu time spent up to now is 28.8 secs Computing kpt #: 55 total cpu time spent up to now is 29.4 secs Computing kpt #: 56 total cpu time spent up to now is 29.9 secs Computing kpt #: 57 total cpu time spent up to now is 30.5 secs Computing kpt #: 58 total cpu time spent up to now is 31.0 secs Computing kpt #: 59 total cpu time spent up to now is 31.4 secs Computing kpt #: 60 total cpu time spent up to now is 31.9 secs Computing kpt #: 61 total cpu time spent up to now is 32.4 secs Computing kpt #: 62 total cpu time spent up to now is 32.8 secs Computing kpt #: 63 total cpu time spent up to now is 33.3 secs Computing kpt #: 64 total cpu time spent up to now is 33.7 secs Computing kpt #: 65 total cpu time spent up to now is 34.2 secs Computing kpt #: 66 total cpu time spent up to now is 34.7 secs Computing kpt #: 67 total cpu time spent up to now is 35.1 secs Computing kpt #: 68 total cpu time spent up to now is 36.9 secs Computing kpt #: 69 total cpu time spent up to now is 37.4 secs Computing kpt #: 70 total cpu time spent up to now is 37.9 secs Computing kpt #: 71 total cpu time spent up to now is 38.3 secs Computing kpt #: 72 total cpu time spent up to now is 38.8 secs Computing kpt #: 73 total cpu time spent up to now is 39.3 secs Computing kpt #: 74 total cpu time spent up to now is 39.8 secs Computing kpt #: 75 total cpu time spent up to now is 40.3 secs Computing kpt #: 76 total cpu time spent up to now is 40.7 secs Computing kpt #: 77 total cpu time spent up to now is 41.2 secs Computing kpt #: 78 total cpu time spent up to now is 41.7 secs Computing kpt #: 79 total cpu time spent up to now is 42.2 secs Computing kpt #: 80 total cpu time spent up to now is 42.7 secs Computing kpt #: 81 total cpu time spent up to now is 43.1 secs Computing kpt #: 82 total cpu time spent up to now is 43.6 secs Computing kpt #: 83 total cpu time spent up to now is 44.1 secs Computing kpt #: 84 total cpu time spent up to now is 44.5 secs Computing kpt #: 85 total cpu time spent up to now is 45.0 secs Computing kpt #: 86 total cpu time spent up to now is 45.4 secs Computing kpt #: 87 total cpu time spent up to now is 45.9 secs Computing kpt #: 88 total cpu time spent up to now is 46.3 secs Computing kpt #: 89 total cpu time spent up to now is 46.7 secs Computing kpt #: 90 total cpu time spent up to now is 47.2 secs Computing kpt #: 91 total cpu time spent up to now is 47.6 secs Computing kpt #: 92 total cpu time spent up to now is 48.0 secs Computing kpt #: 93 total cpu time spent up to now is 48.5 secs Computing kpt #: 94 total cpu time spent up to now is 48.9 secs Computing kpt #: 95 total cpu time spent up to now is 49.3 secs Computing kpt #: 96 total cpu time spent up to now is 49.7 secs Computing kpt #: 97 total cpu time spent up to now is 50.2 secs Computing kpt #: 98 total cpu time spent up to now is 50.6 secs Computing kpt #: 99 total cpu time spent up to now is 51.1 secs Computing kpt #: 100 total cpu time spent up to now is 51.6 secs Computing kpt #: 101 total cpu time spent up to now is 52.0 secs Computing kpt #: 102 total cpu time spent up to now is 52.5 secs Computing kpt #: 103 total cpu time spent up to now is 53.0 secs Computing kpt #: 104 total cpu time spent up to now is 53.5 secs Computing kpt #: 105 total cpu time spent up to now is 54.0 secs Computing kpt #: 106 total cpu time spent up to now is 54.5 secs Computing kpt #: 107 total cpu time spent up to now is 55.0 secs Computing kpt #: 108 total cpu time spent up to now is 55.5 secs Computing kpt #: 109 total cpu time spent up to now is 56.0 secs Computing kpt #: 110 total cpu time spent up to now is 56.5 secs Computing kpt #: 111 total cpu time spent up to now is 57.0 secs Computing kpt #: 112 total cpu time spent up to now is 57.5 secs Computing kpt #: 113 total cpu time spent up to now is 58.0 secs Computing kpt #: 114 total cpu time spent up to now is 58.4 secs Computing kpt #: 115 total cpu time spent up to now is 58.9 secs Computing kpt #: 116 total cpu time spent up to now is 59.4 secs Computing kpt #: 117 total cpu time spent up to now is 59.9 secs Computing kpt #: 118 total cpu time spent up to now is 60.4 secs Computing kpt #: 119 total cpu time spent up to now is 60.9 secs Computing kpt #: 120 total cpu time spent up to now is 61.5 secs Computing kpt #: 121 total cpu time spent up to now is 62.0 secs Computing kpt #: 122 total cpu time spent up to now is 62.6 secs Computing kpt #: 123 total cpu time spent up to now is 63.2 secs Computing kpt #: 124 total cpu time spent up to now is 63.9 secs Computing kpt #: 125 total cpu time spent up to now is 64.7 secs Computing kpt #: 126 total cpu time spent up to now is 65.3 secs Computing kpt #: 127 total cpu time spent up to now is 65.9 secs Computing kpt #: 128 total cpu time spent up to now is 66.5 secs Computing kpt #: 129 total cpu time spent up to now is 67.1 secs Computing kpt #: 130 total cpu time spent up to now is 67.8 secs Computing kpt #: 131 total cpu time spent up to now is 68.6 secs Computing kpt #: 132 total cpu time spent up to now is 69.4 secs Computing kpt #: 133 total cpu time spent up to now is 70.4 secs Computing kpt #: 134 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 71.4 secs Computing kpt #: 135 total cpu time spent up to now is 72.3 secs Computing kpt #: 136 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 73.3 secs Computing kpt #: 137 total cpu time spent up to now is 74.2 secs Computing kpt #: 138 total cpu time spent up to now is 75.1 secs Computing kpt #: 139 total cpu time spent up to now is 75.9 secs Computing kpt #: 140 total cpu time spent up to now is 76.8 secs Computing kpt #: 141 total cpu time spent up to now is 77.7 secs Computing kpt #: 142 total cpu time spent up to now is 78.5 secs Computing kpt #: 143 total cpu time spent up to now is 79.1 secs Computing kpt #: 144 total cpu time spent up to now is 79.7 secs Computing kpt #: 145 total cpu time spent up to now is 80.3 secs Computing kpt #: 146 total cpu time spent up to now is 80.9 secs Computing kpt #: 147 total cpu time spent up to now is 81.5 secs Computing kpt #: 148 total cpu time spent up to now is 82.1 secs Computing kpt #: 149 total cpu time spent up to now is 82.7 secs Computing kpt #: 150 total cpu time spent up to now is 83.3 secs Computing kpt #: 151 total cpu time spent up to now is 83.9 secs Computing kpt #: 152 total cpu time spent up to now is 84.5 secs Computing kpt #: 153 total cpu time spent up to now is 85.1 secs Computing kpt #: 154 total cpu time spent up to now is 85.9 secs Computing kpt #: 155 total cpu time spent up to now is 86.5 secs Computing kpt #: 156 total cpu time spent up to now is 87.1 secs Computing kpt #: 157 total cpu time spent up to now is 87.7 secs Computing kpt #: 158 total cpu time spent up to now is 88.2 secs Computing kpt #: 159 total cpu time spent up to now is 88.7 secs Computing kpt #: 160 total cpu time spent up to now is 89.3 secs Computing kpt #: 161 total cpu time spent up to now is 89.8 secs Computing kpt #: 162 total cpu time spent up to now is 90.3 secs Computing kpt #: 163 total cpu time spent up to now is 90.8 secs Computing kpt #: 164 total cpu time spent up to now is 91.3 secs Computing kpt #: 165 total cpu time spent up to now is 91.9 secs Computing kpt #: 166 total cpu time spent up to now is 92.4 secs Computing kpt #: 167 total cpu time spent up to now is 92.9 secs Computing kpt #: 168 total cpu time spent up to now is 93.4 secs Computing kpt #: 169 total cpu time spent up to now is 93.9 secs Computing kpt #: 170 total cpu time spent up to now is 94.4 secs Computing kpt #: 171 total cpu time spent up to now is 95.0 secs Computing kpt #: 172 total cpu time spent up to now is 95.5 secs Computing kpt #: 173 total cpu time spent up to now is 96.0 secs Computing kpt #: 174 total cpu time spent up to now is 96.5 secs Computing kpt #: 175 total cpu time spent up to now is 97.0 secs Computing kpt #: 176 total cpu time spent up to now is 97.5 secs Computing kpt #: 177 total cpu time spent up to now is 98.1 secs Computing kpt #: 178 total cpu time spent up to now is 98.7 secs Computing kpt #: 179 total cpu time spent up to now is 99.3 secs Computing kpt #: 180 total cpu time spent up to now is 100.0 secs Computing kpt #: 181 total cpu time spent up to now is 104.9 secs Computing kpt #: 182 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 105.9 secs Computing kpt #: 183 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 107.0 secs Computing kpt #: 184 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 108.0 secs Computing kpt #: 185 total cpu time spent up to now is 108.8 secs Computing kpt #: 186 total cpu time spent up to now is 109.7 secs Computing kpt #: 187 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 110.8 secs Computing kpt #: 188 total cpu time spent up to now is 111.7 secs Computing kpt #: 189 total cpu time spent up to now is 112.5 secs Computing kpt #: 190 total cpu time spent up to now is 113.2 secs Computing kpt #: 191 total cpu time spent up to now is 113.8 secs Computing kpt #: 192 total cpu time spent up to now is 114.7 secs Computing kpt #: 193 total cpu time spent up to now is 115.4 secs Computing kpt #: 194 total cpu time spent up to now is 116.1 secs Computing kpt #: 195 total cpu time spent up to now is 117.0 secs Computing kpt #: 196 total cpu time spent up to now is 117.8 secs Computing kpt #: 197 total cpu time spent up to now is 118.6 secs Computing kpt #: 198 total cpu time spent up to now is 119.2 secs Computing kpt #: 199 total cpu time spent up to now is 119.9 secs Computing kpt #: 200 total cpu time spent up to now is 120.6 secs Computing kpt #: 201 total cpu time spent up to now is 121.2 secs Computing kpt #: 202 total cpu time spent up to now is 121.9 secs Computing kpt #: 203 total cpu time spent up to now is 122.5 secs Computing kpt #: 204 total cpu time spent up to now is 123.2 secs Computing kpt #: 205 total cpu time spent up to now is 123.9 secs Computing kpt #: 206 total cpu time spent up to now is 124.6 secs Computing kpt #: 207 total cpu time spent up to now is 125.5 secs Computing kpt #: 208 total cpu time spent up to now is 126.3 secs Computing kpt #: 209 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 127.3 secs Computing kpt #: 210 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 128.3 secs Computing kpt #: 211 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 129.3 secs Computing kpt #: 212 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 130.2 secs Computing kpt #: 213 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 131.2 secs Computing kpt #: 214 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 132.3 secs Computing kpt #: 215 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 133.3 secs Computing kpt #: 216 total cpu time spent up to now is 134.3 secs Computing kpt #: 217 total cpu time spent up to now is 135.1 secs Computing kpt #: 218 total cpu time spent up to now is 135.8 secs Computing kpt #: 219 total cpu time spent up to now is 136.5 secs Computing kpt #: 220 total cpu time spent up to now is 137.2 secs Computing kpt #: 221 total cpu time spent up to now is 137.9 secs Computing kpt #: 222 total cpu time spent up to now is 138.7 secs Computing kpt #: 223 total cpu time spent up to now is 139.5 secs Computing kpt #: 224 total cpu time spent up to now is 140.2 secs Computing kpt #: 225 total cpu time spent up to now is 141.1 secs Computing kpt #: 226 total cpu time spent up to now is 141.9 secs Computing kpt #: 227 total cpu time spent up to now is 142.6 secs Computing kpt #: 228 total cpu time spent up to now is 143.3 secs Computing kpt #: 229 total cpu time spent up to now is 144.1 secs Computing kpt #: 230 total cpu time spent up to now is 145.0 secs Computing kpt #: 231 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 146.0 secs Computing kpt #: 232 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 147.0 secs Computing kpt #: 233 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 148.1 secs Computing kpt #: 234 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 149.1 secs Computing kpt #: 235 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 150.1 secs Computing kpt #: 236 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 151.1 secs Computing kpt #: 237 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 152.1 secs Computing kpt #: 238 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 153.1 secs Computing kpt #: 239 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 154.1 secs Computing kpt #: 240 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 155.1 secs Computing kpt #: 241 total cpu time spent up to now is 155.6 secs Computing kpt #: 242 total cpu time spent up to now is 156.2 secs Computing kpt #: 243 total cpu time spent up to now is 156.7 secs Computing kpt #: 244 total cpu time spent up to now is 157.2 secs Computing kpt #: 245 total cpu time spent up to now is 157.7 secs Computing kpt #: 246 total cpu time spent up to now is 158.2 secs Computing kpt #: 247 total cpu time spent up to now is 158.6 secs Computing kpt #: 248 total cpu time spent up to now is 159.1 secs Computing kpt #: 249 total cpu time spent up to now is 159.6 secs Computing kpt #: 250 total cpu time spent up to now is 160.0 secs Computing kpt #: 251 total cpu time spent up to now is 160.5 secs Computing kpt #: 252 total cpu time spent up to now is 161.1 secs Computing kpt #: 253 total cpu time spent up to now is 161.6 secs Computing kpt #: 254 total cpu time spent up to now is 162.2 secs Computing kpt #: 255 total cpu time spent up to now is 162.9 secs Computing kpt #: 256 total cpu time spent up to now is 163.5 secs Computing kpt #: 257 total cpu time spent up to now is 164.2 secs Computing kpt #: 258 total cpu time spent up to now is 164.9 secs Computing kpt #: 259 total cpu time spent up to now is 165.5 secs Computing kpt #: 260 total cpu time spent up to now is 166.0 secs Computing kpt #: 261 total cpu time spent up to now is 166.6 secs Computing kpt #: 262 total cpu time spent up to now is 167.1 secs Computing kpt #: 263 total cpu time spent up to now is 167.6 secs Computing kpt #: 264 total cpu time spent up to now is 168.2 secs Computing kpt #: 265 total cpu time spent up to now is 168.9 secs Computing kpt #: 266 total cpu time spent up to now is 169.6 secs Computing kpt #: 267 total cpu time spent up to now is 170.2 secs Computing kpt #: 268 total cpu time spent up to now is 170.8 secs Computing kpt #: 269 total cpu time spent up to now is 171.2 secs Computing kpt #: 270 total cpu time spent up to now is 171.7 secs Computing kpt #: 271 total cpu time spent up to now is 172.1 secs Computing kpt #: 272 total cpu time spent up to now is 172.6 secs Computing kpt #: 273 total cpu time spent up to now is 173.1 secs Computing kpt #: 274 total cpu time spent up to now is 173.5 secs Computing kpt #: 275 total cpu time spent up to now is 174.0 secs Computing kpt #: 276 total cpu time spent up to now is 174.5 secs Computing kpt #: 277 total cpu time spent up to now is 174.9 secs Computing kpt #: 278 total cpu time spent up to now is 175.4 secs Computing kpt #: 279 total cpu time spent up to now is 175.9 secs Computing kpt #: 280 total cpu time spent up to now is 176.3 secs Computing kpt #: 281 total cpu time spent up to now is 176.8 secs Computing kpt #: 282 total cpu time spent up to now is 177.2 secs Computing kpt #: 283 total cpu time spent up to now is 177.7 secs Computing kpt #: 284 total cpu time spent up to now is 178.2 secs Computing kpt #: 285 total cpu time spent up to now is 178.6 secs Computing kpt #: 286 total cpu time spent up to now is 179.1 secs Computing kpt #: 287 total cpu time spent up to now is 179.5 secs Computing kpt #: 288 total cpu time spent up to now is 180.0 secs Computing kpt #: 289 total cpu time spent up to now is 180.4 secs Computing kpt #: 290 total cpu time spent up to now is 180.9 secs Computing kpt #: 291 total cpu time spent up to now is 181.3 secs Computing kpt #: 292 total cpu time spent up to now is 181.8 secs Computing kpt #: 293 total cpu time spent up to now is 182.3 secs Computing kpt #: 294 total cpu time spent up to now is 182.8 secs Computing kpt #: 295 total cpu time spent up to now is 183.4 secs Computing kpt #: 296 total cpu time spent up to now is 184.2 secs ethr = 4.55E-08, avg # of iterations = 48.8 total cpu time spent up to now is 184.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4993 PWs) bands (ev): 0.6682 0.6682 3.5188 3.5188 5.3885 5.3885 5.3940 5.3940 5.4663 5.4663 6.4254 6.4254 6.7477 6.7477 6.7555 6.7555 7.0523 7.0523 7.0889 7.0889 7.4396 7.4396 7.5061 7.5061 10.0667 10.0667 10.1768 10.1768 10.3028 10.3028 k = 0.0132 0.0076-0.0000 ( 4981 PWs) bands (ev): 0.6699 0.6699 3.5174 3.5174 5.3905 5.3905 5.3964 5.3964 5.4671 5.4671 6.4207 6.4207 6.7483 6.7483 6.7562 6.7562 7.0546 7.0546 7.0910 7.0910 7.4377 7.4377 7.5041 7.5041 10.0657 10.0657 10.1754 10.1754 10.3011 10.3011 k = 0.0263 0.0152-0.0000 ( 4982 PWs) bands (ev): 0.6752 0.6752 3.5131 3.5131 5.3955 5.3955 5.4046 5.4046 5.4696 5.4696 6.4071 6.4071 6.7499 6.7499 6.7585 6.7585 7.0607 7.0607 7.0976 7.0976 7.4311 7.4311 7.4992 7.4992 10.0628 10.0628 10.1714 10.1714 10.2959 10.2959 k = 0.0395 0.0228-0.0000 ( 4990 PWs) bands (ev): 0.6840 0.6840 3.5061 3.5061 5.4026 5.4026 5.4190 5.4190 5.4740 5.4740 6.3851 6.3851 6.7519 6.7519 6.7629 6.7629 7.0693 7.0693 7.1093 7.1093 7.4182 7.4182 7.4932 7.4932 10.0578 10.0578 10.1648 10.1648 10.2872 10.2872 k = 0.0526 0.0304-0.0000 ( 4974 PWs) bands (ev): 0.6962 0.6962 3.4965 3.4965 5.4120 5.4120 5.4383 5.4383 5.4810 5.4810 6.3560 6.3560 6.7540 6.7540 6.7698 6.7698 7.0791 7.0791 7.1264 7.1264 7.3973 7.3973 7.4884 7.4884 10.0504 10.0504 10.1556 10.1556 10.2749 10.2749 k = 0.0658 0.0380-0.0000 ( 4978 PWs) bands (ev): 0.7119 0.7119 3.4846 3.4846 5.4239 5.4239 5.4598 5.4598 5.4929 5.4929 6.3209 6.3209 6.7563 6.7563 6.7791 6.7791 7.0898 7.0898 7.1481 7.1481 7.3685 7.3685 7.4855 7.4855 10.0405 10.0405 10.1439 10.1439 10.2590 10.2590 k = 0.0789 0.0456-0.0000 ( 4980 PWs) bands (ev): 0.7310 0.7310 3.4706 3.4706 5.4381 5.4381 5.4781 5.4781 5.5146 5.5146 6.2806 6.2806 6.7589 6.7589 6.7906 6.7906 7.1016 7.1016 7.1733 7.1733 7.3331 7.3331 7.4842 7.4842 10.0279 10.0279 10.1299 10.1299 10.2395 10.2395 k = 0.0921 0.0532-0.0000 ( 4984 PWs) bands (ev): 0.7536 0.7536 3.4547 3.4547 5.4546 5.4546 5.4920 5.4920 5.5468 5.5468 6.2361 6.2361 6.7618 6.7618 6.8043 6.8043 7.1148 7.1148 7.2009 7.2009 7.2925 7.2925 7.4841 7.4841 10.0126 10.0126 10.1137 10.1137 10.2162 10.2162 k = 0.1053 0.0608-0.0000 ( 4978 PWs) bands (ev): 0.7795 0.7795 3.4374 3.4374 5.4727 5.4727 5.5055 5.5055 5.5854 5.5854 6.1880 6.1880 6.7651 6.7651 6.8202 6.8202 7.1293 7.1293 7.2275 7.2275 7.2509 7.2509 7.4847 7.4847 9.9946 9.9946 10.0954 10.0954 10.1891 10.1891 k = 0.1184 0.0684-0.0000 ( 4974 PWs) bands (ev): 0.8087 0.8087 3.4187 3.4187 5.4915 5.4915 5.5210 5.5210 5.6280 5.6280 6.1369 6.1369 6.7687 6.7687 6.8381 6.8381 7.1454 7.1454 7.1989 7.1989 7.2636 7.2636 7.4858 7.4858 9.9740 9.9740 10.0753 10.0753 10.1583 10.1583 k = 0.1316 0.0760-0.0000 ( 4968 PWs) bands (ev): 0.8413 0.8413 3.3991 3.3991 5.5097 5.5097 5.5405 5.5405 5.6732 5.6732 6.0829 6.0829 6.7727 6.7727 6.8580 6.8580 7.1516 7.1516 7.1632 7.1632 7.2948 7.2948 7.4874 7.4874 9.9506 9.9506 10.0533 10.0533 10.1236 10.1236 k = 0.1447 0.0836-0.0000 ( 4968 PWs) bands (ev): 0.8770 0.8770 3.3786 3.3786 5.5266 5.5266 5.5647 5.5647 5.7198 5.7198 6.0265 6.0265 6.7770 6.7770 6.8799 6.8799 7.1050 7.1050 7.1820 7.1820 7.3272 7.3272 7.4893 7.4893 9.9247 9.9247 10.0298 10.0298 10.0852 10.0852 k = 0.1579 0.0912-0.0000 ( 4970 PWs) bands (ev): 0.9160 0.9160 3.3575 3.3575 5.5427 5.5427 5.5930 5.5930 5.7668 5.7668 5.9676 5.9676 6.7817 6.7817 6.9037 6.9037 7.0606 7.0606 7.2023 7.2023 7.3602 7.3602 7.4915 7.4915 9.8962 9.8962 10.0046 10.0046 10.0432 10.0432 k = 0.1711 0.0988-0.0000 ( 4968 PWs) bands (ev): 0.9580 0.9580 3.3360 3.3360 5.5588 5.5588 5.6246 5.6246 5.8126 5.8126 5.9065 5.9065 6.7867 6.7867 6.9293 6.9293 7.0205 7.0205 7.2238 7.2238 7.3936 7.3936 7.4939 7.4939 9.8653 9.8653 9.9778 9.9778 9.9977 9.9977 k = 0.1842 0.1064-0.0000 ( 4980 PWs) bands (ev): 1.0030 1.0030 3.3143 3.3143 5.5751 5.5751 5.6590 5.6590 5.8385 5.8385 5.8606 5.8606 6.7921 6.7921 6.9565 6.9565 6.9868 6.9868 7.2465 7.2465 7.4273 7.4273 7.4965 7.4965 9.8321 9.8321 9.9477 9.9477 9.9506 9.9506 k = 0.1974 0.1140-0.0000 ( 4984 PWs) bands (ev): 1.0510 1.0510 3.2923 3.2923 5.5918 5.5918 5.6959 5.6959 5.7750 5.7750 5.8982 5.8982 6.7979 6.7979 6.9590 6.9590 6.9873 6.9873 7.2702 7.2702 7.4612 7.4612 7.4994 7.4994 9.7966 9.7966 9.8967 9.8967 9.9195 9.9195 k = 0.2105 0.1215-0.0000 ( 4980 PWs) bands (ev): 1.1018 1.1018 3.2703 3.2703 5.6083 5.6083 5.7059 5.7059 5.7362 5.7362 5.9337 5.9337 6.8040 6.8040 6.9425 6.9425 7.0179 7.0179 7.2946 7.2946 7.4941 7.4941 7.5035 7.5035 9.7589 9.7589 9.8421 9.8421 9.8876 9.8876 k = 0.2237 0.1291-0.0000 ( 4980 PWs) bands (ev): 1.1553 1.1553 3.2482 3.2482 5.6160 5.6160 5.6445 5.6445 5.7773 5.7773 5.9638 5.9638 6.8106 6.8106 6.9362 6.9362 7.0505 7.0505 7.3196 7.3196 7.5045 7.5045 7.5304 7.5304 9.7194 9.7194 9.7852 9.7852 9.8536 9.8536 k = 0.2368 0.1367-0.0000 ( 4984 PWs) bands (ev): 1.2115 1.2115 3.2262 3.2262 5.5551 5.5551 5.6489 5.6489 5.8209 5.8209 5.9878 5.9878 6.8175 6.8175 6.9409 6.9409 7.0848 7.0848 7.3448 7.3448 7.5081 7.5081 7.5646 7.5646 9.6780 9.6780 9.7264 9.7264 9.8176 9.8176 k = 0.2500 0.1443-0.0000 ( 4990 PWs) bands (ev): 1.2702 1.2702 3.2042 3.2042 5.4787 5.4787 5.6664 5.6664 5.8665 5.8665 6.0060 6.0060 6.8249 6.8249 6.9561 6.9561 7.1205 7.1205 7.3699 7.3699 7.5117 7.5117 7.5989 7.5989 9.6350 9.6350 9.6663 9.6663 9.7793 9.7793 k = 0.2632 0.1519-0.0000 ( 4982 PWs) bands (ev): 1.3313 1.3313 3.1822 3.1822 5.3993 5.3993 5.6849 5.6849 5.9139 5.9139 6.0192 6.0192 6.8327 6.8327 6.9809 6.9809 7.1576 7.1576 7.3945 7.3945 7.5158 7.5158 7.6333 7.6333 9.5904 9.5904 9.6058 9.6058 9.7388 9.7388 k = 0.2763 0.1595-0.0000 ( 4992 PWs) bands (ev): 1.3946 1.3946 3.1601 3.1601 5.3177 5.3177 5.7036 5.7036 5.9628 5.9628 6.0287 6.0287 6.8409 6.8409 7.0133 7.0133 7.1958 7.1958 7.4179 7.4179 7.5207 7.5207 7.6677 7.6677 9.5435 9.5435 9.5467 9.5467 9.6962 9.6962 k = 0.2895 0.1671-0.0000 ( 4988 PWs) bands (ev): 1.4599 1.4599 3.1380 3.1380 5.2346 5.2346 5.7223 5.7223 6.0124 6.0124 6.0365 6.0365 6.8496 6.8496 7.0512 7.0512 7.2352 7.2352 7.4391 7.4391 7.5271 7.5271 7.7020 7.7020 9.4861 9.4861 9.4982 9.4982 9.6514 9.6514 k = 0.3026 0.1747-0.0000 ( 4980 PWs) bands (ev): 1.5272 1.5272 3.1158 3.1158 5.1504 5.1504 5.7408 5.7408 6.0393 6.0393 6.0670 6.0670 6.8588 6.8588 7.0924 7.0924 7.2755 7.2755 7.4570 7.4570 7.5356 7.5356 7.7361 7.7361 9.4295 9.4295 9.4505 9.4505 9.6050 9.6050 k = 0.3158 0.1823-0.0000 ( 4974 PWs) bands (ev): 1.5961 1.5961 3.0932 3.0932 5.0659 5.0659 5.7589 5.7589 6.0456 6.0456 6.1191 6.1191 6.8683 6.8683 7.1345 7.1345 7.3164 7.3164 7.4706 7.4706 7.5471 7.5471 7.7700 7.7700 9.3763 9.3763 9.4022 9.4022 9.5572 9.5572 k = 0.3289 0.1899-0.0000 ( 4972 PWs) bands (ev): 1.6665 1.6665 3.0703 3.0703 4.9816 4.9816 5.7766 5.7766 6.0518 6.0518 6.1726 6.1726 6.8783 6.8783 7.1754 7.1754 7.3578 7.3578 7.4795 7.4795 7.5613 7.5613 7.8037 7.8037 9.3279 9.3279 9.3537 9.3537 9.5086 9.5086 k = 0.3421 0.1975-0.0000 ( 4964 PWs) bands (ev): 1.7381 1.7381 3.0469 3.0469 4.8982 4.8982 5.7935 5.7935 6.0592 6.0592 6.2266 6.2266 6.8886 6.8886 7.2133 7.2133 7.3994 7.3994 7.4847 7.4847 7.5770 7.5770 7.8369 7.8369 9.2854 9.2854 9.3052 9.3052 9.4596 9.4596 k = 0.3553 0.2051-0.0000 ( 4964 PWs) bands (ev): 1.8107 1.8107 3.0226 3.0226 4.8165 4.8165 5.8096 5.8096 6.0680 6.0680 6.2808 6.2808 6.8992 6.8992 7.2466 7.2466 7.4408 7.4408 7.4872 7.4872 7.5928 7.5928 7.8695 7.8695 9.2497 9.2497 9.2574 9.2574 9.4110 9.4110 k = 0.3684 0.2127-0.0000 ( 4962 PWs) bands (ev): 1.8838 1.8838 2.9974 2.9974 4.7373 4.7373 5.8247 5.8247 6.0783 6.0783 6.3347 6.3347 6.9098 6.9098 7.2740 7.2740 7.4794 7.4794 7.4899 7.4899 7.6078 7.6078 7.9013 7.9013 9.2092 9.2092 9.2232 9.2232 9.3634 9.3634 k = 0.3816 0.2203-0.0000 ( 4954 PWs) bands (ev): 1.9573 1.9573 2.9709 2.9709 4.6614 4.6614 5.8388 5.8388 6.0902 6.0902 6.3877 6.3877 6.9205 6.9205 7.2948 7.2948 7.4848 7.4848 7.5233 7.5233 7.6213 7.6213 7.9319 7.9319 9.1634 9.1634 9.2041 9.2041 9.3175 9.3175 k = 0.3947 0.2279-0.0000 ( 4954 PWs) bands (ev): 2.0306 2.0306 2.9429 2.9429 4.5898 4.5898 5.8516 5.8516 6.1032 6.1032 6.4394 6.4394 6.9309 6.9309 7.3089 7.3089 7.4821 7.4821 7.5619 7.5619 7.6329 7.6329 7.9608 7.9608 9.1192 9.1192 9.1936 9.1936 9.2742 9.2742 k = 0.4079 0.2355-0.0000 ( 4946 PWs) bands (ev): 2.1033 2.1033 2.9130 2.9130 4.5233 4.5233 5.8632 5.8632 6.1171 6.1171 6.4888 6.4888 6.9409 6.9409 7.3166 7.3166 7.4779 7.4779 7.5988 7.5988 7.6424 7.6424 7.9877 7.9877 9.0774 9.0774 9.1906 9.1906 9.2343 9.2343 k = 0.4211 0.2431-0.0000 ( 4954 PWs) bands (ev): 2.1748 2.1748 2.8811 2.8811 4.4629 4.4629 5.8733 5.8733 6.1312 6.1312 6.5353 6.5353 6.9502 6.9502 7.3189 7.3189 7.4726 7.4726 7.6330 7.6330 7.6501 7.6501 8.0120 8.0120 9.0387 9.0387 9.1888 9.1888 9.2035 9.2035 k = 0.4342 0.2507-0.0000 ( 4954 PWs) bands (ev): 2.2445 2.2445 2.8469 2.8469 4.4097 4.4097 5.8820 5.8820 6.1449 6.1449 6.5777 6.5777 6.9585 6.9585 7.3170 7.3170 7.4664 7.4664 7.6549 7.6549 7.6651 7.6651 8.0332 8.0332 9.0039 9.0039 9.1627 9.1627 9.2063 9.2063 k = 0.4474 0.2583-0.0000 ( 4942 PWs) bands (ev): 2.3112 2.3112 2.8106 2.8106 4.3645 4.3645 5.8892 5.8892 6.1576 6.1576 6.6151 6.6151 6.9657 6.9657 7.3126 7.3126 7.4598 7.4598 7.6593 7.6593 7.6919 7.6919 8.0511 8.0511 8.9737 8.9737 9.1360 9.1360 9.2171 9.2171 k = 0.4605 0.2659-0.0000 ( 4948 PWs) bands (ev): 2.3736 2.3736 2.7728 2.7728 4.3283 4.3283 5.8948 5.8948 6.1684 6.1684 6.6460 6.6460 6.9715 6.9715 7.3070 7.3070 7.4535 7.4535 7.6621 7.6621 7.7141 7.7141 8.0653 8.0653 8.9491 8.9491 9.1143 9.1143 9.2281 9.2281 k = 0.4737 0.2735-0.0000 ( 4950 PWs) bands (ev): 2.4290 2.4290 2.7357 2.7357 4.3019 4.3019 5.8988 5.8988 6.1768 6.1768 6.6694 6.6694 6.9757 6.9757 7.3019 7.3019 7.4483 7.4483 7.6639 7.6639 7.7306 7.7306 8.0757 8.0757 8.9309 8.9309 9.0985 9.0985 9.2369 9.2369 k = 0.4868 0.2811-0.0000 ( 4958 PWs) bands (ev): 2.4712 2.4712 2.7046 2.7046 4.2857 4.2857 5.9013 5.9013 6.1820 6.1820 6.6839 6.6839 6.9783 6.9783 7.2983 7.2983 7.4447 7.4447 7.6648 7.6648 7.7409 7.7409 8.0819 8.0819 8.9196 8.9196 9.0889 9.0889 9.2421 9.2421 k = 0.5000 0.2887-0.0000 ( 4952 PWs) bands (ev): 2.4883 2.4883 2.6913 2.6913 4.2803 4.2803 5.9021 5.9021 6.1838 6.1838 6.6888 6.6888 6.9792 6.9792 7.2970 7.2970 7.4435 7.4435 7.6651 7.6651 7.7443 7.7443 8.0840 8.0840 8.9158 8.9158 9.0856 9.0856 9.2438 9.2438 k = 0.5000 0.2887-0.0000 ( 4952 PWs) bands (ev): 2.4883 2.4883 2.6913 2.6913 4.2803 4.2803 5.9021 5.9021 6.1838 6.1838 6.6888 6.6888 6.9792 6.9792 7.2970 7.2970 7.4435 7.4435 7.6651 7.6651 7.7443 7.7443 8.0840 8.0840 8.9158 8.9158 9.0856 9.0856 9.2438 9.2438 k = 0.4924 0.3018-0.0000 ( 4958 PWs) bands (ev): 2.4889 2.4889 2.6919 2.6919 4.2819 4.2819 5.9036 5.9036 6.1799 6.1799 6.6765 6.6765 6.9790 6.9790 7.3091 7.3091 7.4448 7.4448 7.6683 7.6683 7.7400 7.7400 8.0856 8.0856 8.9171 8.9171 9.0885 9.0885 9.2436 9.2436 k = 0.4848 0.3149-0.0000 ( 4950 PWs) bands (ev): 2.4907 2.4907 2.6936 2.6936 4.2866 4.2866 5.9083 5.9083 6.1682 6.1682 6.6425 6.6425 6.9785 6.9785 7.3421 7.3421 7.4491 7.4491 7.6780 7.6780 7.7271 7.7271 8.0905 8.0905 8.9209 8.9209 9.0969 9.0969 9.2426 9.2426 k = 0.4773 0.3280-0.0000 ( 4954 PWs) bands (ev): 2.4937 2.4937 2.6964 2.6964 4.2945 4.2945 5.9162 5.9162 6.1490 6.1490 6.5930 6.5930 6.9776 6.9776 7.3870 7.3870 7.4580 7.4580 7.6946 7.6946 7.7068 7.7068 8.0986 8.0986 8.9271 8.9271 9.1102 9.1102 9.2403 9.2403 k = 0.4697 0.3412-0.0000 ( 4958 PWs) bands (ev): 2.4978 2.4978 2.7003 2.7003 4.3054 4.3054 5.9271 5.9271 6.1229 6.1229 6.5338 6.5338 6.9762 6.9762 7.4281 7.4281 7.4797 7.4797 7.6777 7.6777 7.7214 7.7214 8.1095 8.1095 8.9356 8.9356 9.1277 9.1277 9.2351 9.2351 k = 0.4621 0.3543-0.0000 ( 4954 PWs) bands (ev): 2.5032 2.5032 2.7053 2.7053 4.3193 4.3193 5.9410 5.9410 6.0906 6.0906 6.4692 6.4692 6.9745 6.9745 7.4496 7.4496 7.5234 7.5234 7.6434 7.6434 7.7577 7.7577 8.1231 8.1231 8.9463 8.9463 9.1484 9.1484 9.2249 9.2249 k = 0.4545 0.3674-0.0000 ( 4952 PWs) bands (ev): 2.5096 2.5096 2.7111 2.7111 4.3360 4.3360 5.9579 5.9579 6.0528 6.0528 6.4020 6.4020 6.9725 6.9725 7.4619 7.4619 7.5728 7.5728 7.6046 7.6046 7.8063 7.8063 8.1389 8.1389 8.9590 8.9590 9.1708 9.1708 9.2084 9.2084 k = 0.4470 0.3805-0.0000 ( 4936 PWs) bands (ev): 2.5173 2.5173 2.7177 2.7177 4.3553 4.3553 5.9774 5.9774 6.0108 6.0108 6.3338 6.3338 6.9701 6.9701 7.4723 7.4723 7.5581 7.5581 7.6228 7.6228 7.8669 7.8669 8.1566 8.1566 8.9736 8.9736 9.1801 9.1801 9.1993 9.1993 k = 0.4394 0.3936-0.0000 ( 4940 PWs) bands (ev): 2.5260 2.5260 2.7250 2.7250 4.3771 4.3771 5.9632 5.9632 6.0014 6.0014 6.2659 6.2659 6.9674 6.9674 7.4819 7.4819 7.5113 7.5113 7.6663 7.6663 7.9371 7.9371 8.1757 8.1757 8.9898 8.9898 9.1531 9.1531 9.2215 9.2215 k = 0.4318 0.4068-0.0000 ( 4940 PWs) bands (ev): 2.5358 2.5358 2.7328 2.7328 4.4011 4.4011 5.9145 5.9145 6.0265 6.0265 6.1990 6.1990 6.9644 6.9644 7.4593 7.4593 7.4935 7.4935 7.7078 7.7078 8.0135 8.0135 8.1956 8.1956 9.0075 9.0075 9.1209 9.1209 9.2449 9.2449 k = 0.4242 0.4199-0.0000 ( 4952 PWs) bands (ev): 2.5466 2.5466 2.7408 2.7408 4.4269 4.4269 5.8638 5.8638 6.0543 6.0543 6.1337 6.1337 6.9613 6.9613 7.4075 7.4075 7.5029 7.5029 7.7486 7.7486 8.0928 8.0928 8.2159 8.2159 9.0263 9.0263 9.0866 9.0866 9.2670 9.2670 k = 0.4167 0.4330-0.0000 ( 4946 PWs) bands (ev): 2.5584 2.5584 2.7490 2.7490 4.4541 4.4541 5.8123 5.8123 6.0688 6.0688 6.0862 6.0862 6.9579 6.9579 7.3541 7.3541 7.5125 7.5125 7.7898 7.7898 8.1720 8.1720 8.2364 8.2364 9.0445 9.0445 9.0533 9.0533 9.2870 9.2870 k = 0.4091 0.4461-0.0000 ( 4942 PWs) bands (ev): 2.5712 2.5712 2.7569 2.7569 4.4822 4.4822 5.7612 5.7612 6.0087 6.0087 6.1177 6.1177 6.9545 6.9545 7.3001 7.3001 7.5219 7.5219 7.8320 7.8320 8.2419 8.2419 8.2635 8.2635 9.0164 9.0164 9.0675 9.0675 9.3043 9.3043 k = 0.4015 0.4593-0.0000 ( 4928 PWs) bands (ev): 2.5850 2.5850 2.7643 2.7643 4.5106 4.5106 5.7119 5.7119 5.9503 5.9503 6.1520 6.1520 6.9509 6.9509 7.2463 7.2463 7.5310 7.5310 7.8752 7.8752 8.2676 8.2676 8.3292 8.3292 8.9834 8.9834 9.0886 9.0886 9.3185 9.3185 k = 0.3939 0.4724-0.0000 ( 4926 PWs) bands (ev): 2.5995 2.5995 2.7709 2.7709 4.5384 4.5384 5.6656 5.6656 5.8946 5.8946 6.1879 6.1879 6.9473 6.9473 7.1933 7.1933 7.5395 7.5395 7.9195 7.9195 8.2824 8.2824 8.3979 8.3979 8.9530 8.9530 9.1100 9.1100 9.3292 9.3293 k = 0.3864 0.4855-0.0000 ( 4922 PWs) bands (ev): 2.6149 2.6149 2.7763 2.7763 4.5649 4.5649 5.6239 5.6239 5.8419 5.8419 6.2248 6.2248 6.9436 6.9436 7.1417 7.1417 7.5475 7.5475 7.9646 7.9646 8.2929 8.2929 8.4604 8.4604 8.9261 8.9261 9.1314 9.1314 9.3364 9.3364 k = 0.3788 0.4986-0.0000 ( 4916 PWs) bands (ev): 2.6310 2.6310 2.7800 2.7800 4.5890 4.5890 5.5883 5.5883 5.7924 5.7924 6.2619 6.2619 6.9398 6.9398 7.0926 7.0926 7.5548 7.5548 8.0100 8.0100 8.2990 8.2990 8.5146 8.5146 8.9035 8.9035 9.1525 9.1525 9.3400 9.3400 k = 0.3712 0.5117-0.0000 ( 4914 PWs) bands (ev): 2.6478 2.6478 2.7815 2.7815 4.6098 4.6098 5.5604 5.5604 5.7462 5.7462 6.2984 6.2984 6.9358 6.9358 7.0469 7.0469 7.5612 7.5612 8.0550 8.0550 8.3001 8.3001 8.5597 8.5597 8.8858 8.8858 9.1729 9.1729 9.3401 9.3401 k = 0.3636 0.5249-0.0000 ( 4900 PWs) bands (ev): 2.6652 2.6652 2.7805 2.7805 4.6265 4.6265 5.5415 5.5415 5.7035 5.7035 6.3330 6.3330 6.9315 6.9315 7.0062 7.0062 7.5668 7.5668 8.0987 8.0987 8.2961 8.2961 8.5953 8.5953 8.8731 8.8731 9.1923 9.1923 9.3371 9.3371 k = 0.3561 0.5380-0.0000 ( 4916 PWs) bands (ev): 2.6832 2.6832 2.7762 2.7762 4.6386 4.6386 5.5325 5.5325 5.6645 5.6645 6.3637 6.3637 6.9260 6.9260 6.9730 6.9730 7.5712 7.5712 8.1401 8.1401 8.2870 8.2870 8.6215 8.6215 8.8650 8.8650 9.2103 9.2103 9.3314 9.3314 k = 0.3485 0.5511-0.0000 ( 4910 PWs) bands (ev): 2.7016 2.7016 2.7683 2.7683 4.6461 4.6461 5.5339 5.5339 5.6294 5.6294 6.3885 6.3885 6.9184 6.9184 6.9506 6.9506 7.5745 7.5745 8.1777 8.1777 8.2735 8.2735 8.6393 8.6393 8.8606 8.8606 9.2260 9.2260 9.3241 9.3241 k = 0.3409 0.5642-0.0000 ( 4902 PWs) bands (ev): 2.7203 2.7203 2.7563 2.7563 4.6498 4.6498 5.5449 5.5449 5.5988 5.5988 6.4047 6.4047 6.9101 6.9101 6.9396 6.9396 7.5766 7.5766 8.2099 8.2099 8.2563 8.2563 8.6494 8.6494 8.8589 8.8589 9.2376 9.2376 9.3171 9.3171 k = 0.3333 0.5774-0.0000 ( 4896 PWs) bands (ev): 2.7382 2.7382 2.7408 2.7408 4.6506 4.6506 5.5576 5.5576 5.5799 5.5799 6.4104 6.4104 6.9068 6.9068 6.9363 6.9363 7.5773 7.5773 8.2318 8.2318 8.2395 8.2395 8.6528 8.6528 8.8586 8.8586 9.2422 9.2422 9.3140 9.3140 k = 0.3333 0.5774-0.0000 ( 4896 PWs) bands (ev): 2.7382 2.7382 2.7408 2.7408 4.6506 4.6506 5.5576 5.5576 5.5799 5.5799 6.4104 6.4104 6.9068 6.9068 6.9363 6.9363 7.5773 7.5773 8.2318 8.2318 8.2395 8.2395 8.6528 8.6528 8.8586 8.8586 9.2422 9.2422 9.3140 9.3140 k = 0.3256 0.5639-0.0000 ( 4904 PWs) bands (ev): 2.7171 2.7171 2.7593 2.7593 4.6503 4.6503 5.5423 5.5423 5.6012 5.6012 6.4045 6.4045 6.9088 6.9088 6.9410 6.9410 7.5765 7.5765 8.2124 8.2124 8.2534 8.2534 8.6492 8.6492 8.8586 8.8586 9.2373 9.2373 9.3176 9.3176 k = 0.3178 0.5505-0.0000 ( 4900 PWs) bands (ev): 2.6892 2.6892 2.7792 2.7792 4.6502 4.6502 5.5235 5.5235 5.6373 5.6373 6.3881 6.3881 6.9104 6.9104 6.9581 6.9581 7.5743 7.5743 8.1882 8.1882 8.2608 8.2608 8.6377 8.6377 8.8580 8.8580 9.2247 9.2247 9.3267 9.3267 k = 0.3101 0.5371-0.0000 ( 4908 PWs) bands (ev): 2.6556 2.6556 2.7992 2.7992 4.6519 4.6519 5.5083 5.5083 5.6792 5.6792 6.3635 6.3635 6.9096 6.9096 6.9869 6.9869 7.5705 7.5705 8.1631 8.1631 8.2584 8.2584 8.6169 8.6169 8.8563 8.8563 9.2080 9.2080 9.3384 9.3384 k = 0.3023 0.5236-0.0000 ( 4906 PWs) bands (ev): 2.6163 2.6163 2.8192 2.8192 4.6565 4.6565 5.4973 5.4973 5.7247 5.7247 6.3332 6.3332 6.9075 6.9075 7.0229 7.0229 7.5652 7.5652 8.1377 8.1377 8.2464 8.2464 8.5850 8.5850 8.8533 8.8533 9.1898 9.1898 9.3512 9.3512 k = 0.2946 0.5102-0.0000 ( 4904 PWs) bands (ev): 2.5714 2.5714 2.8391 2.8391 4.6650 4.6650 5.4907 5.4907 5.7722 5.7722 6.2991 6.2991 6.9050 6.9050 7.0629 7.0629 7.5586 7.5586 8.1122 8.1122 8.2261 8.2261 8.5412 8.5412 8.8493 8.8493 9.1717 9.1717 9.3642 9.3642 k = 0.2868 0.4968-0.0000 ( 4916 PWs) bands (ev): 2.5213 2.5213 2.8590 2.8590 4.6779 4.6779 5.4885 5.4885 5.8201 5.8201 6.2628 6.2628 6.9022 6.9022 7.1044 7.1044 7.5509 7.5509 8.0868 8.0868 8.1987 8.1987 8.4856 8.4856 8.8449 8.8449 9.1548 9.1548 9.3773 9.3773 k = 0.2791 0.4834-0.0000 ( 4918 PWs) bands (ev): 2.4664 2.4664 2.8787 2.8787 4.6955 4.6955 5.4907 5.4907 5.8670 5.8670 6.2254 6.2254 6.8992 6.8992 7.1454 7.1454 7.5423 7.5423 8.0617 8.0617 8.1653 8.1653 8.4194 8.4194 8.8410 8.8410 9.1403 9.1403 9.3905 9.3905 k = 0.2713 0.4699-0.0000 ( 4928 PWs) bands (ev): 2.4072 2.4072 2.8983 2.8983 4.7177 4.7177 5.4972 5.4972 5.9115 5.9115 6.1875 6.1875 6.8960 6.8960 7.1843 7.1843 7.5332 7.5332 8.0368 8.0368 8.1272 8.1272 8.3447 8.3447 8.8387 8.8387 9.1293 9.1293 9.4039 9.4039 k = 0.2636 0.4565-0.0000 ( 4944 PWs) bands (ev): 2.3442 2.3442 2.9177 2.9177 4.7446 4.7446 5.5081 5.5081 5.9524 5.9524 6.1497 6.1497 6.8926 6.8926 7.2198 7.2198 7.5240 7.5240 8.0120 8.0120 8.0849 8.0850 8.2633 8.2633 8.8393 8.8393 9.1228 9.1228 9.4176 9.4176 k = 0.2558 0.4431-0.0000 ( 4932 PWs) bands (ev): 2.2780 2.2780 2.9368 2.9368 4.7760 4.7760 5.5231 5.5231 5.9885 5.9885 6.1124 6.1124 6.8891 6.8891 7.2507 7.2507 7.5151 7.5151 7.9873 7.9873 8.0389 8.0389 8.1778 8.1778 8.8439 8.8439 9.1216 9.1216 9.4318 9.4318 k = 0.2481 0.4297-0.0000 ( 4944 PWs) bands (ev): 2.2093 2.2093 2.9558 2.9558 4.8114 4.8114 5.5421 5.5421 6.0185 6.0185 6.0760 6.0760 6.8854 6.8854 7.2761 7.2761 7.5069 7.5069 7.9621 7.9621 7.9884 7.9884 8.0911 8.0911 8.8536 8.8536 9.1266 9.1266 9.4466 9.4466 k = 0.2403 0.4162-0.0000 ( 4944 PWs) bands (ev): 2.1386 2.1386 2.9746 2.9746 4.8507 4.8507 5.5650 5.5650 6.0340 6.0340 6.0484 6.0484 6.8815 6.8815 7.2953 7.2953 7.4997 7.4997 7.9270 7.9270 7.9392 7.9392 8.0089 8.0089 8.8696 8.8696 9.1383 9.1383 9.4622 9.4622 k = 0.2326 0.4028-0.0000 ( 4948 PWs) bands (ev): 2.0663 2.0663 2.9933 2.9933 4.8934 4.8934 5.5915 5.5915 6.0032 6.0032 6.0609 6.0609 6.8774 6.8774 7.3080 7.3080 7.4936 7.4936 7.8542 7.8542 7.9126 7.9126 7.9390 7.9390 8.8924 8.8924 9.1570 9.1570 9.4787 9.4787 k = 0.2248 0.3894-0.0000 ( 4950 PWs) bands (ev): 1.9932 1.9932 3.0118 3.0118 4.9393 4.9393 5.6212 5.6212 5.9695 5.9695 6.0701 6.0701 6.8731 6.8731 7.3140 7.3140 7.4888 7.4888 7.7676 7.7676 7.8810 7.8810 7.8864 7.8864 8.9227 8.9227 9.1825 9.1825 9.4963 9.4963 k = 0.2171 0.3759-0.0000 ( 4968 PWs) bands (ev): 1.9195 1.9195 3.0304 3.0304 4.9880 4.9880 5.6537 5.6537 5.9367 5.9367 6.0721 6.0721 6.8685 6.8685 7.3135 7.3135 7.4849 7.4849 7.6755 7.6755 7.8287 7.8287 7.8598 7.8598 8.9607 8.9607 9.2147 9.2147 9.5150 9.5150 k = 0.2093 0.3625-0.0000 ( 4968 PWs) bands (ev): 1.8457 1.8457 3.0489 3.0489 5.0392 5.0392 5.6886 5.6886 5.9050 5.9050 6.0672 6.0672 6.8638 6.8638 7.3069 7.3069 7.4811 7.4811 7.5833 7.5833 7.7791 7.7791 7.8325 7.8325 9.0062 9.0062 9.2527 9.2527 9.5349 9.5349 k = 0.2016 0.3491-0.0000 ( 4961 PWs) bands (ev): 1.7723 1.7723 3.0675 3.0675 5.0925 5.0925 5.7250 5.7250 5.8746 5.8746 6.0559 6.0559 6.8588 6.8588 7.2947 7.2947 7.4658 7.4658 7.5042 7.5042 7.7310 7.7310 7.8046 7.8046 9.0589 9.0589 9.2958 9.2958 9.5561 9.5561 k = 0.1938 0.3357-0.0000 ( 4961 PWs) bands (ev): 1.6995 1.6995 3.0862 3.0862 5.1477 5.1477 5.7615 5.7615 5.8465 5.8465 6.0388 6.0388 6.8537 6.8537 7.2775 7.2775 7.3913 7.3913 7.4875 7.4875 7.6843 7.6843 7.7761 7.7761 9.1183 9.1183 9.3430 9.3430 9.5787 9.5787 k = 0.1860 0.3222-0.0000 ( 4959 PWs) bands (ev): 1.6278 1.6278 3.1050 3.1050 5.2045 5.2045 5.7903 5.7903 5.8274 5.8274 6.0169 6.0169 6.8484 6.8484 7.2556 7.2556 7.3062 7.3062 7.4859 7.4859 7.6389 7.6389 7.7469 7.7469 9.1836 9.1836 9.3931 9.3931 9.6027 9.6027 k = 0.1783 0.3088-0.0000 ( 4963 PWs) bands (ev): 1.5573 1.5573 3.1241 3.1241 5.2625 5.2625 5.7806 5.7806 5.8468 5.8468 5.9910 5.9910 6.8429 6.8429 7.2181 7.2181 7.2368 7.2368 7.4858 7.4858 7.5949 7.5949 7.7171 7.7171 9.2537 9.2537 9.4450 9.4450 9.6282 9.6283 k = 0.1705 0.2954-0.0000 ( 4969 PWs) bands (ev): 1.4883 1.4883 3.1435 3.1435 5.3214 5.3214 5.7565 5.7565 5.8793 5.8793 5.9622 5.9622 6.8374 6.8374 7.1451 7.1451 7.2062 7.2062 7.4862 7.4862 7.5523 7.5523 7.6868 7.6868 9.3276 9.3276 9.4975 9.4975 9.6554 9.6554 k = 0.1628 0.2820-0.0000 ( 4967 PWs) bands (ev): 1.4212 1.4212 3.1632 3.1632 5.3808 5.3808 5.7317 5.7317 5.9072 5.9072 5.9337 5.9337 6.8317 6.8317 7.0771 7.0771 7.1766 7.1766 7.4864 7.4864 7.5113 7.5113 7.6561 7.6561 9.4040 9.4040 9.5494 9.5494 9.6843 9.6843 k = 0.1550 0.2685-0.0000 ( 4959 PWs) bands (ev): 1.3560 1.3560 3.1832 3.1832 5.4403 5.4403 5.7076 5.7076 5.8950 5.8950 5.9383 5.9383 6.8260 6.8260 7.0188 7.0188 7.1460 7.1460 7.4707 7.4707 7.4877 7.4877 7.6250 7.6250 9.4817 9.4817 9.5996 9.5996 9.7150 9.7150 k = 0.1473 0.2551-0.0000 ( 4963 PWs) bands (ev): 1.2930 1.2930 3.2036 3.2036 5.4991 5.4991 5.6842 5.6842 5.8636 5.8636 5.9540 5.9540 6.8202 6.8202 6.9729 6.9729 7.1147 7.1147 7.4331 7.4331 7.4874 7.4874 7.5937 7.5937 9.5595 9.5595 9.6471 9.6471 9.7477 9.7477 k = 0.1395 0.2417-0.0000 ( 4959 PWs) bands (ev): 1.2324 1.2324 3.2243 3.2243 5.5557 5.5557 5.6619 5.6619 5.8333 5.8333 5.9602 5.9602 6.8145 6.8145 6.9412 6.9412 7.0831 7.0831 7.3969 7.3969 7.4869 7.4869 7.5625 7.5625 9.6362 9.6362 9.6912 9.6912 9.7824 9.7824 k = 0.1318 0.2283-0.0000 ( 4957 PWs) bands (ev): 1.1742 1.1742 3.2453 3.2453 5.6066 5.6066 5.6405 5.6405 5.8084 5.8084 5.9549 5.9549 6.8088 6.8088 6.9251 6.9251 7.0517 7.0517 7.3625 7.3625 7.4850 7.4850 7.5321 7.5321 9.7104 9.7104 9.7320 9.7320 9.8184 9.8184 k = 0.1240 0.2148-0.0000 ( 4961 PWs) bands (ev): 1.1188 1.1188 3.2667 3.2667 5.6200 5.6200 5.6429 5.6429 5.7985 5.7985 5.9377 5.9377 6.8032 6.8032 6.9247 6.9247 7.0209 7.0209 7.3298 7.3298 7.4782 7.4782 7.5063 7.5063 9.7685 9.7685 9.7825 9.7825 9.8551 9.8551 k = 0.1163 0.2014-0.0000 ( 4963 PWs) bands (ev): 1.0661 1.0661 3.2882 3.2882 5.6005 5.6005 5.6516 5.6516 5.8164 5.8164 5.9098 5.9098 6.7978 6.7978 6.9386 6.9386 6.9909 6.9909 7.2989 7.2989 7.4566 7.4566 7.4947 7.4947 9.8035 9.8035 9.8493 9.8493 9.8913 9.8913 k = 0.1085 0.1880-0.0000 ( 4955 PWs) bands (ev): 1.0163 1.0163 3.3099 3.3099 5.5818 5.5818 5.6374 5.6374 5.8572 5.8572 5.8740 5.8740 6.7924 6.7924 6.9620 6.9620 6.9646 6.9646 7.2700 7.2700 7.4266 7.4266 7.4913 7.4913 9.8362 9.8362 9.9118 9.9118 9.9263 9.9263 k = 0.1008 0.1745-0.0000 ( 4969 PWs) bands (ev): 0.9696 0.9696 3.3316 3.3316 5.5639 5.5639 5.6140 5.6140 5.8299 5.8299 5.9102 5.9102 6.7873 6.7873 6.9346 6.9346 6.9998 6.9998 7.2431 7.2431 7.3948 7.3948 7.4895 7.4895 9.8669 9.8669 9.9593 9.9593 9.9696 9.9696 k = 0.0930 0.1611-0.0000 ( 4965 PWs) bands (ev): 0.9259 0.9259 3.3532 3.3532 5.5466 5.5466 5.5884 5.5884 5.7832 5.7832 5.9651 5.9651 6.7824 6.7824 6.9086 6.9086 7.0416 7.0416 7.2184 7.2184 7.3625 7.3625 7.4881 7.4881 9.8958 9.8958 9.9904 9.9904 10.0222 10.0222 k = 0.0853 0.1477-0.0000 ( 4963 PWs) bands (ev): 0.8855 0.8855 3.3745 3.3745 5.5295 5.5295 5.5637 5.5637 5.7346 5.7346 6.0207 6.0207 6.7777 6.7777 6.8843 6.8843 7.0872 7.0872 7.1962 7.1962 7.3302 7.3302 7.4868 7.4868 9.9230 9.9230 10.0191 10.0191 10.0698 10.0698 k = 0.0775 0.1343-0.0000 ( 4963 PWs) bands (ev): 0.8483 0.8483 3.3953 3.3953 5.5119 5.5119 5.5414 5.5414 5.6858 5.6858 6.0757 6.0757 6.7734 6.7734 6.8619 6.8619 7.1315 7.1315 7.1796 7.1796 7.2979 7.2979 7.4857 7.4857 9.9482 9.9482 10.0455 10.0455 10.1123 10.1123 k = 0.0698 0.1208-0.0000 ( 4965 PWs) bands (ev): 0.8145 0.8145 3.4154 3.4154 5.4933 5.4933 5.5227 5.5227 5.6384 5.6384 6.1294 6.1294 6.7693 6.7693 6.8413 6.8413 7.1451 7.1451 7.1963 7.1963 7.2661 7.2661 7.4847 7.4847 9.9714 9.9714 10.0696 10.0696 10.1501 10.1501 k = 0.0620 0.1074-0.0000 ( 4975 PWs) bands (ev): 0.7841 0.7841 3.4345 3.4345 5.4744 5.4744 5.5073 5.5073 5.5936 5.5936 6.1810 6.1810 6.7656 6.7656 6.8228 6.8228 7.1317 7.1317 7.2348 7.2348 7.2411 7.2411 7.4839 7.4839 9.9922 9.9922 10.0913 10.0913 10.1833 10.1833 k = 0.0543 0.0940-0.0000 ( 4981 PWs) bands (ev): 0.7571 0.7571 3.4524 3.4524 5.4562 5.4562 5.4937 5.4937 5.5529 5.5529 6.2299 6.2299 6.7622 6.7622 6.8064 6.8064 7.1169 7.1169 7.2049 7.2049 7.2864 7.2864 7.4836 7.4836 10.0106 10.0106 10.1108 10.1108 10.2121 10.2121 k = 0.0465 0.0806-0.0000 ( 4977 PWs) bands (ev): 0.7336 0.7336 3.4687 3.4687 5.4395 5.4395 5.4799 5.4799 5.5185 5.5185 6.2756 6.2756 6.7592 6.7592 6.7922 6.7922 7.1033 7.1033 7.1764 7.1764 7.3284 7.3284 7.4839 7.4839 10.0263 10.0263 10.1278 10.1278 10.2366 10.2366 k = 0.0388 0.0671-0.0000 ( 4989 PWs) bands (ev): 0.7137 0.7137 3.4832 3.4832 5.4250 5.4250 5.4621 5.4621 5.4946 5.4946 6.3170 6.3170 6.7565 6.7565 6.7802 6.7802 7.0911 7.0911 7.1505 7.1505 7.3653 7.3653 7.4852 7.4852 10.0393 10.0393 10.1425 10.1425 10.2571 10.2571 k = 0.0310 0.0537-0.0000 ( 4981 PWs) bands (ev): 0.6973 0.6973 3.4956 3.4956 5.4128 5.4128 5.4401 5.4401 5.4817 5.4817 6.3534 6.3534 6.7542 6.7542 6.7705 6.7705 7.0800 7.0800 7.1280 7.1280 7.3953 7.3953 7.4881 7.4881 10.0497 10.0497 10.1547 10.1547 10.2737 10.2737 k = 0.0233 0.0403-0.0000 ( 4985 PWs) bands (ev): 0.6846 0.6846 3.5056 3.5056 5.4030 5.4030 5.4201 5.4201 5.4743 5.4743 6.3835 6.3835 6.7520 6.7520 6.7633 6.7633 7.0698 7.0698 7.1102 7.1102 7.4171 7.4171 7.4929 7.4929 10.0574 10.0574 10.1643 10.1643 10.2865 10.2865 k = 0.0155 0.0269-0.0000 ( 4987 PWs) bands (ev): 0.6755 0.6755 3.5129 3.5129 5.3957 5.3957 5.4051 5.4051 5.4697 5.4697 6.4063 6.4063 6.7499 6.7499 6.7586 6.7586 7.0610 7.0610 7.0980 7.0980 7.4307 7.4307 7.4989 7.4989 10.0627 10.0627 10.1712 10.1712 10.2956 10.2956 k = 0.0078 0.0134-0.0000 ( 4985 PWs) bands (ev): 0.6700 0.6700 3.5173 3.5173 5.3906 5.3906 5.3965 5.3965 5.4671 5.4671 6.4205 6.4205 6.7483 6.7483 6.7562 6.7562 7.0547 7.0547 7.0911 7.0911 7.4376 7.4376 7.5041 7.5041 10.0657 10.0657 10.1754 10.1754 10.3010 10.3010 k = 0.0000 0.0000 0.0000 ( 4993 PWs) bands (ev): 0.6682 0.6682 3.5188 3.5188 5.3885 5.3885 5.3940 5.3940 5.4663 5.4663 6.4254 6.4254 6.7477 6.7477 6.7555 6.7555 7.0523 7.0523 7.0889 7.0889 7.4396 7.4396 7.5061 7.5061 10.0667 10.0667 10.1768 10.1768 10.3028 10.3028 k = 0.0000 0.0000 0.0000 ( 4993 PWs) bands (ev): 0.6682 0.6682 3.5188 3.5188 5.3885 5.3885 5.3940 5.3940 5.4663 5.4663 6.4254 6.4254 6.7477 6.7477 6.7555 6.7555 7.0523 7.0523 7.0889 7.0889 7.4396 7.4396 7.5061 7.5061 10.0667 10.0667 10.1768 10.1768 10.3028 10.3028 k = 0.0000 0.0000 0.0153 ( 4981 PWs) bands (ev): 0.6700 0.6700 3.5152 3.5152 5.3893 5.3893 5.3948 5.3948 5.4675 5.4675 6.4275 6.4275 6.7418 6.7418 6.7487 6.7487 7.0589 7.0589 7.0945 7.0945 7.4397 7.4397 7.5060 7.5060 10.0688 10.0688 10.1789 10.1789 10.2943 10.2943 k = 0.0000 0.0000 0.0306 ( 4981 PWs) bands (ev): 0.6753 0.6753 3.5046 3.5046 5.3917 5.3917 5.3970 5.3970 5.4713 5.4713 6.4339 6.4339 6.7252 6.7252 6.7297 6.7297 7.0768 7.0768 7.1101 7.1101 7.4399 7.4399 7.5060 7.5060 10.0752 10.0752 10.1852 10.1852 10.2692 10.2692 k = 0.0000 0.0000 0.0459 ( 4969 PWs) bands (ev): 0.6841 0.6841 3.4870 3.4870 5.3957 5.3957 5.4007 5.4007 5.4778 5.4778 6.4444 6.4444 6.7004 6.7004 6.7021 6.7021 7.1028 7.1028 7.1333 7.1333 7.4402 7.4402 7.5059 7.5059 10.0857 10.0857 10.1958 10.1958 10.2289 10.2289 k = 0.0000 0.0000 0.0611 ( 4981 PWs) bands (ev): 0.6965 0.6965 3.4625 3.4625 5.4012 5.4012 5.4058 5.4058 5.4869 5.4869 6.4590 6.4590 6.6689 6.6689 6.6699 6.6699 7.1336 7.1336 7.1615 7.1615 7.4406 7.4406 7.5059 7.5059 10.1004 10.1004 10.1755 10.1755 10.2104 10.2104 k = 0.0000 0.0000 0.0764 ( 4981 PWs) bands (ev): 0.7124 0.7124 3.4313 3.4313 5.4082 5.4082 5.4124 5.4124 5.4989 5.4989 6.4772 6.4772 6.6323 6.6323 6.6356 6.6356 7.1670 7.1670 7.1927 7.1927 7.4413 7.4413 7.5059 7.5059 10.1113 10.1113 10.1190 10.1190 10.2291 10.2291 k = 0.0000 0.0000 0.0917 ( 4969 PWs) bands (ev): 0.7318 0.7318 3.3938 3.3938 5.4166 5.4166 5.4203 5.4203 5.5140 5.5140 6.4990 6.4990 6.5937 6.5937 6.5989 6.5989 7.2016 7.2016 7.2254 7.2254 7.4422 7.4422 7.5060 7.5060 10.0388 10.0388 10.1414 10.1414 10.2517 10.2517 k = 0.0000 0.0000 0.1070 ( 4987 PWs) bands (ev): 0.7546 0.7546 3.3503 3.3503 5.4262 5.4262 5.4297 5.4297 5.5322 5.5322 6.5237 6.5237 6.5540 6.5540 6.5608 6.5608 7.2364 7.2364 7.2587 7.2587 7.4434 7.4434 7.5062 7.5062 9.9604 9.9604 10.1676 10.1676 10.2782 10.2782 k = 0.0000 0.0000 0.1223 ( 4999 PWs) bands (ev): 0.7809 0.7809 3.3010 3.3010 5.4371 5.4371 5.4404 5.4404 5.5537 5.5537 6.5132 6.5132 6.5218 6.5218 6.5516 6.5516 7.2708 7.2708 7.2918 7.2918 7.4449 7.4449 7.5067 7.5067 9.8783 9.8783 10.1972 10.1972 10.3084 10.3084 k = 0.0000 0.0000 0.1376 ( 4999 PWs) bands (ev): 0.8105 0.8105 3.2465 3.2465 5.4492 5.4492 5.4524 5.4524 5.5785 5.5785 6.4726 6.4726 6.4823 6.4823 6.5810 6.5810 7.3043 7.3043 7.3243 7.3243 7.4469 7.4469 7.5075 7.5075 9.7945 9.7945 10.2302 10.2302 10.3421 10.3421 k = 0.0000 0.0000 0.1529 ( 4999 PWs) bands (ev): 0.8436 0.8436 3.1871 3.1871 5.4624 5.4624 5.4657 5.4657 5.6067 5.6067 6.4320 6.4320 6.4427 6.4427 6.6119 6.6119 7.3365 7.3365 7.3557 7.3557 7.4493 7.4493 7.5087 7.5087 9.7111 9.7111 10.2661 10.2661 10.3792 10.3792 k = 0.0000 0.0000 0.1682 ( 4993 PWs) bands (ev): 0.8799 0.8799 3.1233 3.1233 5.4767 5.4767 5.4802 5.4802 5.6384 5.6384 6.3916 6.3916 6.4032 6.4032 6.6433 6.6433 7.3671 7.3671 7.3856 7.3856 7.4522 7.4522 7.5102 7.5102 9.6299 9.6299 10.3047 10.3047 10.4195 10.4195 k = 0.0000 0.0000 0.1834 ( 4981 PWs) bands (ev): 0.9194 0.9194 3.0555 3.0555 5.4921 5.4921 5.4959 5.4959 5.6734 5.6734 6.3515 6.3515 6.3639 6.3639 6.6744 6.6744 7.3958 7.3958 7.4139 7.4139 7.4556 7.4556 7.5122 7.5122 9.5527 9.5527 10.3453 10.3453 10.4628 10.4628 k = 0.0000 0.0000 0.1987 ( 4981 PWs) bands (ev): 0.9622 0.9622 2.9843 2.9843 5.5085 5.5085 5.5128 5.5128 5.7118 5.7118 6.3119 6.3119 6.3250 6.3250 6.7040 6.7040 7.4224 7.4224 7.4403 7.4403 7.4596 7.4596 7.5147 7.5147 9.4812 9.4812 10.3870 10.3870 10.5090 10.5090 k = 0.0000 0.0000 0.2140 ( 4981 PWs) bands (ev): 1.0081 1.0081 2.9100 2.9100 5.5259 5.5259 5.5307 5.5307 5.7533 5.7533 6.2729 6.2729 6.2865 6.2865 6.7310 6.7310 7.4469 7.4469 7.4642 7.4642 7.4646 7.4646 7.5177 7.5177 9.4171 9.4171 10.4275 10.4275 10.5577 10.5577 k = 0.0000 0.0000 0.2293 ( 4981 PWs) bands (ev): 1.0571 1.0571 2.8332 2.8332 5.5442 5.5442 5.5497 5.5497 5.7980 5.7980 6.2345 6.2345 6.2486 6.2486 6.7541 6.7541 7.4690 7.4690 7.4694 7.4694 7.4866 7.4866 7.5213 7.5213 9.3620 9.3620 10.4613 10.4613 10.6089 10.6089 k = 0.0000 0.0000 0.2446 ( 4951 PWs) bands (ev): 1.1090 1.1090 2.7543 2.7543 5.5636 5.5636 5.5697 5.5697 5.8456 5.8456 6.1968 6.1968 6.2112 6.2112 6.7721 6.7721 7.4751 7.4751 7.4886 7.4886 7.5061 7.5061 7.5256 7.5256 9.3176 9.3176 10.4764 10.4764 10.6303 10.6303 k = 0.0000 0.0000 0.2599 ( 4933 PWs) bands (ev): 1.1639 1.1639 2.6736 2.6736 5.5838 5.5838 5.5906 5.5906 5.8961 5.8961 6.1598 6.1598 6.1745 6.1745 6.7838 6.7838 7.4813 7.4813 7.5057 7.5057 7.5224 7.5224 7.5313 7.5313 9.2852 9.2852 10.4618 10.4618 10.6600 10.6600 k = 0.0000 0.0000 0.2752 ( 4933 PWs) bands (ev): 1.2216 1.2216 2.5917 2.5917 5.6049 5.6049 5.6125 5.6125 5.9490 5.9490 6.1235 6.1235 6.1385 6.1385 6.7881 6.7881 7.4880 7.4880 7.5202 7.5202 7.5325 7.5325 7.5412 7.5412 9.2659 9.2659 10.4220 10.4220 10.7050 10.7050 k = 0.0000 0.0000 0.2905 ( 4945 PWs) bands (ev): 1.2820 1.2820 2.5088 2.5088 5.6269 5.6269 5.6353 5.6353 6.0043 6.0043 6.0880 6.0880 6.1031 6.1031 6.7843 6.7843 7.4951 7.4951 7.5322 7.5322 7.5387 7.5387 7.5529 7.5529 9.2606 9.2606 10.3651 10.3651 10.7580 10.7580 k = 0.0000 0.0000 0.3057 ( 4951 PWs) bands (ev): 1.3451 1.3451 2.4254 2.4254 5.6498 5.6498 5.6589 5.6589 6.0533 6.0533 6.0617 6.0617 6.0684 6.0684 6.7721 6.7721 7.5025 7.5025 7.5417 7.5417 7.5445 7.5445 7.5630 7.5630 9.2695 9.2695 10.2957 10.2957 10.8153 10.8153 k = 0.0000 0.0000 0.3210 ( 4945 PWs) bands (ev): 1.4107 1.4107 2.3417 2.3417 5.6735 5.6735 5.6833 5.6833 6.0193 6.0193 6.0345 6.0345 6.1207 6.1207 6.7513 6.7513 7.5100 7.5100 7.5489 7.5489 7.5503 7.5503 7.5710 7.5710 9.2926 9.2926 10.2171 10.2171 10.8753 10.8753 k = 0.0000 0.0000 0.3363 ( 4946 PWs) bands (ev): 1.4787 1.4787 2.2580 2.2580 5.6980 5.6980 5.7085 5.7085 5.9862 5.9862 6.0012 6.0012 6.1811 6.1811 6.7223 6.7223 7.5175 7.5175 7.5537 7.5537 7.5561 7.5561 7.5769 7.5769 9.3292 9.3292 10.1316 10.1316 10.9369 10.9369 k = 0.0000 0.0000 0.3516 ( 4940 PWs) bands (ev): 1.5489 1.5489 2.1747 2.1747 5.7233 5.7233 5.7345 5.7345 5.9539 5.9539 5.9687 5.9687 6.2424 6.2424 6.6859 6.6859 7.5250 7.5250 7.5564 7.5564 7.5618 7.5618 7.5808 7.5808 9.3784 9.3784 10.0413 10.0413 10.9994 10.9994 k = 0.0000 0.0000 0.3669 ( 4952 PWs) bands (ev): 1.6214 1.6214 2.0920 2.0920 5.7494 5.7494 5.7612 5.7612 5.9223 5.9223 5.9369 5.9369 6.3041 6.3041 6.6430 6.6430 7.5321 7.5321 7.5572 7.5572 7.5672 7.5672 7.5828 7.5828 9.4388 9.4388 9.9483 9.9483 11.0621 11.0621 k = 0.0000 0.0000 0.3822 ( 4964 PWs) bands (ev): 1.6958 1.6958 2.0102 2.0102 5.7763 5.7763 5.7887 5.7887 5.8915 5.8915 5.9058 5.9058 6.3655 6.3655 6.5945 6.5945 7.5388 7.5388 7.5562 7.5562 7.5721 7.5721 7.5832 7.5832 9.5091 9.5091 9.8546 9.8546 11.1239 11.1239 k = 0.0000 0.0000 0.3975 ( 4970 PWs) bands (ev): 1.7721 1.7721 1.9295 1.9295 5.8039 5.8039 5.8169 5.8169 5.8615 5.8615 5.8755 5.8755 6.4261 6.4261 6.5415 6.5415 7.5447 7.5447 7.5536 7.5536 7.5764 7.5764 7.5821 7.5821 9.5875 9.5875 9.7620 9.7620 11.1837 11.1837 k = 0.0000 0.0000 0.4128 ( 4958 PWs) bands (ev): 1.8500 1.8500 1.8500 1.8500 5.8323 5.8323 5.8323 5.8323 5.8458 5.8458 5.8458 5.8458 6.4851 6.4851 6.4851 6.4851 7.5497 7.5497 7.5497 7.5497 7.5798 7.5798 7.5798 7.5798 9.6724 9.6724 9.6724 9.6724 11.2397 11.2397 k = 0.0000 0.0000 0.4128 ( 4958 PWs) bands (ev): 1.8500 1.8500 1.8500 1.8500 5.8323 5.8323 5.8323 5.8323 5.8458 5.8458 5.8458 5.8458 6.4851 6.4851 6.4851 6.4851 7.5497 7.5497 7.5497 7.5497 7.5798 7.5798 7.5798 7.5798 9.6724 9.6724 9.6724 9.6724 11.2397 11.2397 k = 0.0132 0.0076 0.4128 ( 4958 PWs) bands (ev): 1.8514 1.8514 1.8514 1.8514 5.8303 5.8303 5.8303 5.8303 5.8448 5.8448 5.8448 5.8448 6.4879 6.4879 6.4879 6.4879 7.5505 7.5505 7.5505 7.5505 7.5806 7.5806 7.5806 7.5806 9.6734 9.6734 9.6734 9.6734 11.2322 11.2322 k = 0.0263 0.0152 0.4128 ( 4962 PWs) bands (ev): 1.8557 1.8557 1.8557 1.8557 5.8205 5.8205 5.8205 5.8205 5.8460 5.8460 5.8460 5.8460 6.4963 6.4963 6.4963 6.4963 7.5527 7.5527 7.5527 7.5527 7.5830 7.5830 7.5830 7.5830 9.6765 9.6765 9.6765 9.6765 11.2106 11.2107 k = 0.0395 0.0228 0.4128 ( 4958 PWs) bands (ev): 1.8627 1.8627 1.8627 1.8627 5.8015 5.8015 5.8015 5.8015 5.8513 5.8513 5.8513 5.8513 6.5095 6.5095 6.5095 6.5095 7.5564 7.5564 7.5564 7.5564 7.5869 7.5869 7.5869 7.5869 9.6814 9.6814 9.6814 9.6814 11.1770 11.1770 k = 0.0526 0.0304 0.4128 ( 4956 PWs) bands (ev): 1.8725 1.8725 1.8725 1.8725 5.7755 5.7755 5.7755 5.7755 5.8598 5.8598 5.8598 5.8598 6.5264 6.5264 6.5264 6.5264 7.5614 7.5614 7.5614 7.5614 7.5925 7.5925 7.5925 7.5925 9.6879 9.6879 9.6879 9.6879 11.1333 11.1333 k = 0.0658 0.0380 0.4128 ( 4960 PWs) bands (ev): 1.8851 1.8851 1.8851 1.8851 5.7439 5.7439 5.7439 5.7439 5.8709 5.8709 5.8709 5.8709 6.5460 6.5460 6.5460 6.5460 7.5675 7.5675 7.5675 7.5675 7.5996 7.5996 7.5996 7.5996 9.6957 9.6957 9.6957 9.6957 11.0813 11.0813 k = 0.0789 0.0456 0.4128 ( 4974 PWs) bands (ev): 1.9005 1.9005 1.9005 1.9005 5.7080 5.7080 5.7080 5.7080 5.8846 5.8846 5.8846 5.8846 6.5673 6.5673 6.5673 6.5673 7.5748 7.5748 7.5748 7.5748 7.6082 7.6082 7.6082 7.6082 9.7045 9.7045 9.7045 9.7045 11.0227 11.0227 k = 0.0921 0.0532 0.4128 ( 4966 PWs) bands (ev): 1.9186 1.9186 1.9186 1.9186 5.6687 5.6687 5.6687 5.6687 5.9008 5.9008 5.9008 5.9008 6.5893 6.5893 6.5893 6.5893 7.5830 7.5830 7.5830 7.5830 7.6181 7.6181 7.6181 7.6181 9.7135 9.7135 9.7135 9.7135 10.9592 10.9592 k = 0.1053 0.0608 0.4128 ( 4974 PWs) bands (ev): 1.9393 1.9393 1.9393 1.9393 5.6268 5.6268 5.6268 5.6268 5.9195 5.9195 5.9195 5.9195 6.6115 6.6115 6.6115 6.6115 7.5921 7.5921 7.5921 7.5921 7.6292 7.6292 7.6292 7.6292 9.7221 9.7221 9.7221 9.7221 10.8926 10.8927 k = 0.1184 0.0684 0.4128 ( 4972 PWs) bands (ev): 1.9627 1.9627 1.9627 1.9627 5.5830 5.5830 5.5830 5.5830 5.9405 5.9405 5.9405 5.9405 6.6332 6.6332 6.6332 6.6332 7.6021 7.6021 7.6021 7.6021 7.6412 7.6412 7.6412 7.6412 9.7296 9.7296 9.7296 9.7296 10.8246 10.8246 k = 0.1316 0.0760 0.4128 ( 4960 PWs) bands (ev): 1.9887 1.9887 1.9887 1.9887 5.5377 5.5377 5.5377 5.5377 5.9638 5.9638 5.9638 5.9638 6.6539 6.6539 6.6539 6.6539 7.6129 7.6129 7.6129 7.6129 7.6539 7.6539 7.6539 7.6539 9.7349 9.7349 9.7349 9.7349 10.7566 10.7566 k = 0.1447 0.0836 0.4128 ( 4960 PWs) bands (ev): 2.0172 2.0172 2.0172 2.0172 5.4914 5.4914 5.4914 5.4914 5.9894 5.9894 5.9894 5.9894 6.6733 6.6733 6.6733 6.6733 7.6244 7.6244 7.6244 7.6244 7.6670 7.6670 7.6670 7.6670 9.7370 9.7370 9.7370 9.7370 10.6902 10.6902 k = 0.1579 0.0912 0.4128 ( 4960 PWs) bands (ev): 2.0482 2.0482 2.0482 2.0482 5.4445 5.4445 5.4445 5.4445 6.0172 6.0172 6.0172 6.0172 6.6912 6.6912 6.6912 6.6912 7.6366 7.6366 7.6366 7.6366 7.6802 7.6802 7.6802 7.6802 9.7348 9.7348 9.7348 9.7348 10.6267 10.6267 k = 0.1711 0.0988 0.4128 ( 4958 PWs) bands (ev): 2.0815 2.0815 2.0815 2.0815 5.3971 5.3971 5.3971 5.3971 6.0472 6.0472 6.0472 6.0472 6.7073 6.7073 6.7073 6.7073 7.6495 7.6495 7.6495 7.6495 7.6933 7.6933 7.6933 7.6933 9.7273 9.7273 9.7273 9.7273 10.5673 10.5673 k = 0.1842 0.1064 0.4128 ( 4952 PWs) bands (ev): 2.1172 2.1172 2.1172 2.1172 5.3495 5.3495 5.3495 5.3495 6.0792 6.0792 6.0792 6.0792 6.7214 6.7214 6.7214 6.7214 7.6628 7.6628 7.6628 7.6628 7.7060 7.7060 7.7060 7.7060 9.7134 9.7134 9.7134 9.7134 10.5133 10.5133 k = 0.1974 0.1140 0.4128 ( 4952 PWs) bands (ev): 2.1550 2.1550 2.1550 2.1550 5.3019 5.3019 5.3019 5.3019 6.1131 6.1131 6.1131 6.1131 6.7333 6.7333 6.7333 6.7333 7.6765 7.6765 7.6765 7.6765 7.7183 7.7183 7.7183 7.7183 9.6926 9.6926 9.6926 9.6926 10.4653 10.4653 k = 0.2105 0.1215 0.4128 ( 4948 PWs) bands (ev): 2.1949 2.1949 2.1949 2.1949 5.2544 5.2544 5.2544 5.2544 6.1489 6.1489 6.1489 6.1489 6.7429 6.7429 6.7429 6.7429 7.6902 7.6902 7.6902 7.6902 7.7299 7.7299 7.7299 7.7299 9.6648 9.6648 9.6648 9.6648 10.4233 10.4233 k = 0.2237 0.1291 0.4128 ( 4952 PWs) bands (ev): 2.2367 2.2367 2.2367 2.2367 5.2071 5.2071 5.2071 5.2071 6.1864 6.1864 6.1864 6.1864 6.7502 6.7502 6.7502 6.7502 7.7037 7.7037 7.7037 7.7037 7.7411 7.7411 7.7411 7.7411 9.6305 9.6305 9.6305 9.6305 10.3861 10.3861 k = 0.2368 0.1367 0.4128 ( 4952 PWs) bands (ev): 2.2804 2.2804 2.2804 2.2804 5.1601 5.1601 5.1601 5.1601 6.2255 6.2255 6.2255 6.2255 6.7551 6.7551 6.7551 6.7551 7.7162 7.7162 7.7162 7.7162 7.7522 7.7522 7.7522 7.7522 9.5906 9.5906 9.5906 9.5906 10.3478 10.3478 k = 0.2500 0.1443 0.4128 ( 4958 PWs) bands (ev): 2.3258 2.3258 2.3258 2.3258 5.1136 5.1136 5.1136 5.1136 6.2661 6.2661 6.2661 6.2661 6.7575 6.7575 6.7575 6.7575 7.7271 7.7271 7.7271 7.7271 7.7637 7.7637 7.7637 7.7637 9.5463 9.5463 9.5463 9.5463 10.2987 10.2987 k = 0.2632 0.1519 0.4128 ( 4950 PWs) bands (ev): 2.3726 2.3726 2.3726 2.3726 5.0674 5.0674 5.0674 5.0674 6.3080 6.3080 6.3080 6.3080 6.7574 6.7574 6.7574 6.7574 7.7354 7.7354 7.7354 7.7354 7.7761 7.7761 7.7761 7.7761 9.4991 9.4991 9.4991 9.4991 10.2423 10.2423 k = 0.2763 0.1595 0.4128 ( 4942 PWs) bands (ev): 2.4207 2.4207 2.4207 2.4207 5.0218 5.0218 5.0218 5.0218 6.3509 6.3509 6.3509 6.3509 6.7549 6.7549 6.7549 6.7549 7.7410 7.7410 7.7410 7.7410 7.7896 7.7896 7.7896 7.7896 9.4503 9.4503 9.4503 9.4503 10.1844 10.1844 k = 0.2895 0.1671 0.4128 ( 4940 PWs) bands (ev): 2.4699 2.4699 2.4699 2.4699 4.9767 4.9767 4.9767 4.9767 6.3947 6.3947 6.3947 6.3947 6.7501 6.7501 6.7501 6.7501 7.7440 7.7440 7.7440 7.7440 7.8039 7.8039 7.8039 7.8039 9.4011 9.4011 9.4011 9.4011 10.1267 10.1267 k = 0.3026 0.1747 0.4128 ( 4932 PWs) bands (ev): 2.5200 2.5200 2.5200 2.5200 4.9322 4.9322 4.9322 4.9322 6.4392 6.4392 6.4392 6.4392 6.7431 6.7431 6.7431 6.7431 7.7447 7.7447 7.7447 7.7447 7.8185 7.8185 7.8185 7.8185 9.3525 9.3525 9.3525 9.3525 10.0701 10.0701 k = 0.3158 0.1823 0.4128 ( 4938 PWs) bands (ev): 2.5706 2.5706 2.5706 2.5706 4.8885 4.8885 4.8885 4.8885 6.4841 6.4841 6.4841 6.4841 6.7341 6.7341 6.7341 6.7341 7.7435 7.7435 7.7435 7.7435 7.8330 7.8330 7.8330 7.8330 9.3053 9.3053 9.3053 9.3053 10.0149 10.0149 k = 0.3289 0.1899 0.4128 ( 4950 PWs) bands (ev): 2.6214 2.6214 2.6214 2.6214 4.8454 4.8454 4.8454 4.8454 6.5289 6.5289 6.5289 6.5289 6.7234 6.7234 6.7234 6.7234 7.7407 7.7407 7.7407 7.7407 7.8472 7.8472 7.8472 7.8472 9.2603 9.2603 9.2603 9.2603 9.9615 9.9615 k = 0.3421 0.1975 0.4128 ( 4960 PWs) bands (ev): 2.6721 2.6721 2.6721 2.6721 4.8033 4.8033 4.8033 4.8033 6.5735 6.5735 6.5735 6.5735 6.7113 6.7113 6.7113 6.7113 7.7366 7.7366 7.7366 7.7366 7.8607 7.8607 7.8607 7.8607 9.2178 9.2178 9.2178 9.2178 9.9103 9.9103 k = 0.3553 0.2051 0.4128 ( 4958 PWs) bands (ev): 2.7223 2.7223 2.7223 2.7223 4.7622 4.7622 4.7622 4.7622 6.6172 6.6172 6.6172 6.6172 6.6982 6.6982 6.6982 6.6982 7.7315 7.7315 7.7315 7.7315 7.8733 7.8733 7.8733 7.8733 9.1783 9.1783 9.1783 9.1783 9.8617 9.8617 k = 0.3684 0.2127 0.4128 ( 4942 PWs) bands (ev): 2.7715 2.7715 2.7715 2.7715 4.7223 4.7223 4.7223 4.7223 6.6583 6.6583 6.6583 6.6583 6.6860 6.6860 6.6860 6.6860 7.7256 7.7256 7.7256 7.7256 7.8849 7.8849 7.8849 7.8849 9.1421 9.1421 9.1421 9.1421 9.8159 9.8159 k = 0.3816 0.2203 0.4128 ( 4950 PWs) bands (ev): 2.8192 2.8192 2.8192 2.8192 4.6839 4.6839 4.6839 4.6839 6.6666 6.6666 6.6666 6.6666 6.7047 6.7047 6.7047 6.7047 7.7193 7.7193 7.7193 7.7193 7.8952 7.8952 7.8952 7.8952 9.1092 9.1092 9.1092 9.1092 9.7733 9.7733 k = 0.3947 0.2279 0.4128 ( 4950 PWs) bands (ev): 2.8649 2.8649 2.8649 2.8649 4.6475 4.6475 4.6475 4.6475 6.6533 6.6533 6.6533 6.6533 6.7430 6.7430 6.7430 6.7430 7.7129 7.7129 7.7129 7.7129 7.9042 7.9042 7.9042 7.9042 9.0799 9.0799 9.0799 9.0799 9.7343 9.7343 k = 0.4079 0.2355 0.4128 ( 4942 PWs) bands (ev): 2.9078 2.9078 2.9078 2.9078 4.6132 4.6132 4.6132 4.6132 6.6396 6.6396 6.6396 6.6396 6.7796 6.7796 6.7796 6.7796 7.7065 7.7065 7.7065 7.7065 7.9118 7.9118 7.9118 7.9118 9.0540 9.0540 9.0540 9.0540 9.6990 9.6990 k = 0.4211 0.2431 0.4128 ( 4936 PWs) bands (ev): 2.9473 2.9473 2.9473 2.9473 4.5817 4.5817 4.5817 4.5817 6.6266 6.6266 6.6266 6.6266 6.8132 6.8132 6.8132 6.8132 7.7005 7.7005 7.7005 7.7005 7.9180 7.9180 7.9180 7.9180 9.0317 9.0317 9.0317 9.0317 9.6679 9.6679 k = 0.4342 0.2507 0.4128 ( 4932 PWs) bands (ev): 2.9826 2.9826 2.9826 2.9826 4.5536 4.5536 4.5536 4.5536 6.6148 6.6148 6.6148 6.6148 6.8431 6.8431 6.8431 6.8431 7.6950 7.6950 7.6950 7.6950 7.9229 7.9229 7.9229 7.9229 9.0129 9.0129 9.0129 9.0129 9.6412 9.6412 k = 0.4474 0.2583 0.4128 ( 4940 PWs) bands (ev): 3.0129 3.0129 3.0129 3.0129 4.5293 4.5293 4.5293 4.5293 6.6046 6.6046 6.6046 6.6046 6.8686 6.8686 6.8686 6.8686 7.6903 7.6903 7.6903 7.6903 7.9266 7.9266 7.9266 7.9266 8.9976 8.9976 8.9976 8.9976 9.6191 9.6191 k = 0.4605 0.2659 0.4128 ( 4944 PWs) bands (ev): 3.0375 3.0375 3.0375 3.0375 4.5096 4.5096 4.5096 4.5096 6.5964 6.5964 6.5964 6.5964 6.8892 6.8892 6.8892 6.8892 7.6865 7.6865 7.6865 7.6865 7.9291 7.9291 7.9291 7.9291 8.9858 8.9858 8.9858 8.9858 9.6017 9.6017 k = 0.4737 0.2735 0.4128 ( 4936 PWs) bands (ev): 3.0556 3.0556 3.0556 3.0556 4.4951 4.4951 4.4951 4.4951 6.5903 6.5903 6.5903 6.5903 6.9043 6.9043 6.9043 6.9043 7.6836 7.6836 7.6836 7.6836 7.9308 7.9308 7.9308 7.9308 8.9773 8.9773 8.9773 8.9773 9.5893 9.5893 k = 0.4868 0.2811 0.4128 ( 4928 PWs) bands (ev): 3.0668 3.0668 3.0668 3.0668 4.4861 4.4861 4.4861 4.4861 6.5866 6.5866 6.5866 6.5866 6.9135 6.9135 6.9135 6.9135 7.6819 7.6819 7.6819 7.6819 7.9318 7.9318 7.9318 7.9318 8.9723 8.9723 8.9723 8.9723 9.5817 9.5817 k = 0.5000 0.2887 0.4128 ( 4932 PWs) bands (ev): 3.0705 3.0705 3.0705 3.0705 4.4831 4.4831 4.4831 4.4831 6.5854 6.5854 6.5854 6.5854 6.9166 6.9166 6.9166 6.9166 7.6813 7.6813 7.6813 7.6813 7.9321 7.9321 7.9321 7.9321 8.9706 8.9706 8.9706 8.9706 9.5792 9.5792 k = 0.5000 0.2887 0.4128 ( 4932 PWs) bands (ev): 3.0705 3.0705 3.0705 3.0705 4.4831 4.4831 4.4831 4.4831 6.5854 6.5854 6.5854 6.5854 6.9166 6.9166 6.9166 6.9166 7.6813 7.6813 7.6813 7.6813 7.9321 7.9321 7.9321 7.9321 8.9706 8.9706 8.9706 8.9706 9.5792 9.5792 k = 0.4924 0.3018 0.4128 ( 4936 PWs) bands (ev): 3.0708 3.0708 3.0715 3.0715 4.4840 4.4840 4.4851 4.4851 6.5813 6.5813 6.5835 6.5835 6.9124 6.9124 6.9146 6.9146 7.6826 7.6826 7.6847 7.6847 7.9331 7.9331 7.9360 7.9360 8.9662 8.9662 8.9670 8.9670 9.5841 9.5842 k = 0.4848 0.3149 0.4128 ( 4948 PWs) bands (ev): 3.0721 3.0721 3.0736 3.0736 4.4880 4.4880 4.4903 4.4903 6.5713 6.5713 6.5755 6.5755 6.9024 6.9024 6.9068 6.9068 7.6884 7.6884 7.6925 7.6925 7.9390 7.9390 7.9448 7.9448 8.9542 8.9542 8.9559 8.9559 9.5986 9.5987 k = 0.4773 0.3280 0.4128 ( 4944 PWs) bands (ev): 3.0747 3.0747 3.0768 3.0768 4.4949 4.4949 4.4984 4.4984 6.5547 6.5547 6.5610 6.5610 6.8882 6.8882 6.8943 6.8943 7.6979 7.6979 7.7041 7.7041 7.9496 7.9496 7.9581 7.9581 8.9360 8.9360 8.9388 8.9388 9.6205 9.6207 k = 0.4697 0.3412 0.4128 ( 4940 PWs) bands (ev): 3.0783 3.0783 3.0811 3.0811 4.5048 4.5048 4.5095 4.5095 6.5313 6.5313 6.5393 6.5393 6.8716 6.8716 6.8791 6.8791 7.7103 7.7103 7.7186 7.7186 7.9643 7.9643 7.9752 7.9752 8.9133 8.9133 8.9173 8.9173 9.6484 9.6484 k = 0.4621 0.3543 0.4128 ( 4936 PWs) bands (ev): 3.0830 3.0830 3.0865 3.0865 4.5176 4.5176 4.5235 4.5235 6.5005 6.5005 6.5101 6.5101 6.8544 6.8544 6.8629 6.8629 7.7248 7.7248 7.7350 7.7350 7.9826 7.9826 7.9953 7.9953 8.8879 8.8879 8.8933 8.8933 9.6788 9.6795 k = 0.4545 0.3674 0.4128 ( 4934 PWs) bands (ev): 3.0888 3.0888 3.0929 3.0929 4.5332 4.5332 4.5405 4.5405 6.4625 6.4625 6.4732 6.4732 6.8383 6.8383 6.8472 6.8472 7.7409 7.7409 7.7528 7.7528 8.0033 8.0033 8.0175 8.0175 8.8612 8.8612 8.8684 8.8684 9.7088 9.7094 k = 0.4470 0.3805 0.4128 ( 4934 PWs) bands (ev): 3.0955 3.0955 3.1002 3.1002 4.5515 4.5515 4.5603 4.5603 6.4174 6.4174 6.4292 6.4292 6.8240 6.8240 6.8329 6.8329 7.7580 7.7580 7.7716 7.7716 8.0256 8.0256 8.0407 8.0407 8.8345 8.8345 8.8439 8.8439 9.7349 9.7351 k = 0.4394 0.3936 0.4128 ( 4934 PWs) bands (ev): 3.1030 3.1030 3.1083 3.1083 4.5724 4.5724 4.5828 4.5828 6.3662 6.3662 6.3790 6.3790 6.8118 6.8118 6.8203 6.8203 7.7760 7.7760 7.7911 7.7911 8.0483 8.0483 8.0638 8.0638 8.8090 8.8090 8.8209 8.8209 9.7527 9.7528 k = 0.4318 0.4068 0.4128 ( 4934 PWs) bands (ev): 3.1113 3.1113 3.1172 3.1172 4.5959 4.5959 4.6079 4.6079 6.3099 6.3099 6.3237 6.3237 6.8016 6.8016 6.8096 6.8096 7.7947 7.7947 7.8111 7.8111 8.0703 8.0703 8.0858 8.0858 8.7853 8.7853 8.8000 8.8000 9.7585 9.7586 k = 0.4242 0.4199 0.4128 ( 4942 PWs) bands (ev): 3.1203 3.1203 3.1267 3.1267 4.6216 4.6216 4.6355 4.6355 6.2496 6.2496 6.2645 6.2645 6.7930 6.7930 6.8004 6.8004 7.8138 7.8138 7.8316 7.8316 8.0909 8.0909 8.1060 8.1060 8.7641 8.7641 8.7820 8.7820 9.7516 9.7517 k = 0.4167 0.4330 0.4128 ( 4948 PWs) bands (ev): 3.1299 3.1299 3.1366 3.1366 4.6495 4.6495 4.6654 4.6654 6.1863 6.1863 6.2026 6.2026 6.7859 6.7859 6.7927 6.7927 7.8333 7.8333 7.8524 7.8524 8.1094 8.1094 8.1237 8.1237 8.7457 8.7457 8.7671 8.7671 9.7344 9.7344 k = 0.4091 0.4461 0.4128 ( 4948 PWs) bands (ev): 3.1398 3.1398 3.1470 3.1470 4.6791 4.6791 4.6973 4.6973 6.1212 6.1212 6.1391 6.1391 6.7800 6.7800 6.7861 6.7861 7.8529 7.8529 7.8734 7.8734 8.1252 8.1252 8.1385 8.1385 8.7303 8.7303 8.7554 8.7554 9.7107 9.7108 k = 0.4015 0.4593 0.4128 ( 4936 PWs) bands (ev): 3.1499 3.1499 3.1575 3.1575 4.7102 4.7102 4.7310 4.7310 6.0552 6.0552 6.0751 6.0751 6.7750 6.7750 6.7805 6.7805 7.8724 7.8724 7.8943 7.8943 8.1383 8.1383 8.1505 8.1505 8.7176 8.7176 8.7467 8.7467 9.6837 9.6837 k = 0.3939 0.4724 0.4128 ( 4936 PWs) bands (ev): 3.1601 3.1601 3.1680 3.1680 4.7422 4.7422 4.7659 4.7659 5.9894 5.9894 6.0117 6.0117 6.7708 6.7708 6.7759 6.7759 7.8914 7.8914 7.9148 7.9148 8.1486 8.1486 8.1598 8.1598 8.7076 8.7076 8.7407 8.7407 9.6558 9.6558 k = 0.3864 0.4855 0.4128 ( 4936 PWs) bands (ev): 3.1701 3.1701 3.1783 3.1783 4.7747 4.7747 4.8016 4.8016 5.9249 5.9249 5.9501 5.9501 6.7673 6.7673 6.7720 6.7720 7.9096 7.9096 7.9346 7.9346 8.1564 8.1564 8.1667 8.1667 8.6998 8.6998 8.7367 8.7367 9.6286 9.6286 k = 0.3788 0.4986 0.4128 ( 4936 PWs) bands (ev): 3.1797 3.1797 3.1881 3.1881 4.8068 4.8068 4.8372 4.8372 5.8630 5.8630 5.8914 5.8914 6.7645 6.7645 6.7688 6.7688 7.9266 7.9266 7.9532 7.9532 8.1622 8.1622 8.1717 8.1717 8.6938 8.6938 8.7343 8.7343 9.6032 9.6032 k = 0.3712 0.5117 0.4128 ( 4932 PWs) bands (ev): 3.1887 3.1887 3.1973 3.1973 4.8375 4.8375 4.8718 4.8718 5.8051 5.8051 5.8371 5.8371 6.7622 6.7622 6.7662 6.7662 7.9420 7.9420 7.9701 7.9701 8.1664 8.1664 8.1754 8.1754 8.6891 8.6891 8.7329 8.7329 9.5805 9.5805 k = 0.3636 0.5249 0.4128 ( 4936 PWs) bands (ev): 3.1968 3.1968 3.2056 3.2056 4.8657 4.8657 4.9041 4.9041 5.7529 5.7529 5.7889 5.7889 6.7605 6.7605 6.7643 6.7643 7.9552 7.9552 7.9849 7.9849 8.1695 8.1695 8.1782 8.1782 8.6853 8.6853 8.7321 8.7321 9.5610 9.5610 k = 0.3561 0.5380 0.4128 ( 4940 PWs) bands (ev): 3.2037 3.2037 3.2125 3.2125 4.8899 4.8899 4.9324 4.9324 5.7085 5.7085 5.7485 5.7485 6.7592 6.7592 6.7629 6.7629 7.9659 7.9659 7.9970 7.9970 8.1718 8.1718 8.1803 8.1803 8.6823 8.6823 8.7315 8.7315 9.5453 9.5453 k = 0.3485 0.5511 0.4128 ( 4944 PWs) bands (ev): 3.2090 3.2090 3.2179 3.2179 4.9085 4.9085 4.9546 4.9546 5.6744 5.6744 5.7178 5.7178 6.7584 6.7584 6.7620 6.7620 7.9738 7.9738 8.0059 8.0059 8.1736 8.1736 8.1820 8.1820 8.6800 8.6800 8.7309 8.7309 9.5337 9.5338 k = 0.3409 0.5642 0.4128 ( 4944 PWs) bands (ev): 3.2124 3.2124 3.2214 3.2214 4.9201 4.9201 4.9688 4.9688 5.6528 5.6528 5.6987 5.6987 6.7580 6.7580 6.7615 6.7615 7.9786 7.9786 8.0113 8.0113 8.1748 8.1748 8.1831 8.1831 8.6785 8.6785 8.7305 8.7305 9.5266 9.5266 k = 0.3333 0.5774 0.4128 ( 4932 PWs) bands (ev): 3.2137 3.2137 3.2227 3.2227 4.9241 4.9241 4.9736 4.9736 5.6454 5.6454 5.6922 5.6922 6.7578 6.7578 6.7613 6.7613 7.9802 7.9802 8.0132 8.0132 8.1752 8.1752 8.1836 8.1836 8.6780 8.6780 8.7303 8.7303 9.5242 9.5242 k = 0.3333 0.5774 0.4128 ( 4932 PWs) bands (ev): 3.2137 3.2137 3.2227 3.2227 4.9241 4.9241 4.9736 4.9736 5.6454 5.6454 5.6922 5.6922 6.7578 6.7578 6.7613 6.7613 7.9802 7.9802 8.0132 8.0132 8.1752 8.1752 8.1836 8.1836 8.6780 8.6780 8.7303 8.7303 9.5242 9.5242 k = 0.3256 0.5639 0.4128 ( 4940 PWs) bands (ev): 3.2123 3.2123 3.2213 3.2213 4.9202 4.9202 4.9688 4.9688 5.6530 5.6530 5.6989 5.6989 6.7579 6.7579 6.7614 6.7614 7.9785 7.9785 8.0112 8.0112 8.1746 8.1746 8.1830 8.1830 8.6786 8.6786 8.7306 8.7306 9.5268 9.5268 k = 0.3178 0.5505 0.4128 ( 4946 PWs) bands (ev): 3.2077 3.2077 3.2167 3.2167 4.9095 4.9095 4.9556 4.9556 5.6747 5.6747 5.7181 5.7181 6.7582 6.7582 6.7617 6.7617 7.9736 7.9736 8.0056 8.0056 8.1726 8.1726 8.1810 8.1810 8.6809 8.6809 8.7317 8.7317 9.5347 9.5347 k = 0.3101 0.5371 0.4128 ( 4940 PWs) bands (ev): 3.1998 3.1998 3.2087 3.2087 4.8939 4.8939 4.9364 4.9364 5.7082 5.7082 5.7481 5.7481 6.7584 6.7584 6.7620 6.7620 7.9654 7.9654 7.9964 7.9964 8.1688 8.1688 8.1775 8.1775 8.6851 8.6851 8.7341 8.7341 9.5481 9.5481 k = 0.3023 0.5236 0.4128 ( 4940 PWs) bands (ev): 3.1880 3.1880 3.1968 3.1968 4.8756 4.8756 4.9142 4.9142 5.7509 5.7509 5.7869 5.7869 6.7585 6.7585 6.7621 6.7621 7.9541 7.9541 7.9838 7.9838 8.1631 8.1631 8.1720 8.1720 8.6916 8.6916 8.7380 8.7380 9.5668 9.5668 k = 0.2946 0.5102 0.4128 ( 4944 PWs) bands (ev): 3.1722 3.1722 3.1809 3.1809 4.8566 4.8566 4.8913 4.8913 5.8003 5.8003 5.8324 5.8324 6.7584 6.7584 6.7620 6.7620 7.9401 7.9401 7.9682 7.9682 8.1552 8.1552 8.1644 8.1644 8.7007 8.7007 8.7441 8.7441 9.5909 9.5910 k = 0.2868 0.4968 0.4128 ( 4944 PWs) bands (ev): 3.1522 3.1522 3.1607 3.1607 4.8387 4.8387 4.8696 4.8696 5.8545 5.8545 5.8827 5.8827 6.7578 6.7578 6.7613 6.7613 7.9237 7.9237 7.9500 7.9500 8.1451 8.1451 8.1546 8.1546 8.7128 8.7128 8.7529 8.7529 9.6202 9.6202 k = 0.2791 0.4834 0.4128 ( 4956 PWs) bands (ev): 3.1279 3.1279 3.1362 3.1362 4.8232 4.8232 4.8506 4.8506 5.9117 5.9117 5.9363 5.9363 6.7566 6.7566 6.7601 6.7601 7.9052 7.9052 7.9298 7.9298 8.1327 8.1327 8.1425 8.1425 8.7282 8.7282 8.7648 8.7648 9.6542 9.6542 k = 0.2713 0.4699 0.4128 ( 4948 PWs) bands (ev): 3.0994 3.0994 3.1074 3.1074 4.8110 4.8110 4.8353 4.8353 5.9704 5.9704 5.9917 5.9917 6.7548 6.7548 6.7580 6.7580 7.8853 7.8853 7.9080 7.9080 8.1181 8.1181 8.1281 8.1281 8.7473 8.7473 8.7804 8.7804 9.6925 9.6925 k = 0.2636 0.4565 0.4128 ( 4948 PWs) bands (ev): 3.0667 3.0667 3.0745 3.0745 4.8027 4.8027 4.8241 4.8241 6.0295 6.0295 6.0476 6.0476 6.7522 6.7522 6.7550 6.7550 7.8644 7.8644 7.8855 7.8855 8.1012 8.1012 8.1115 8.1115 8.7704 8.7704 8.8000 8.8000 9.7346 9.7346 k = 0.2558 0.4431 0.4128 ( 4944 PWs) bands (ev): 3.0302 3.0302 3.0377 3.0377 4.7986 4.7986 4.8175 4.8175 6.0877 6.0877 6.1028 6.1028 6.7489 6.7489 6.7512 6.7512 7.8433 7.8433 7.8628 7.8628 8.0823 8.0823 8.0928 8.0928 8.7976 8.7976 8.8239 8.8239 9.7799 9.7799 k = 0.2481 0.4297 0.4128 ( 4948 PWs) bands (ev): 2.9902 2.9902 2.9974 2.9974 4.7989 4.7989 4.8156 4.8156 6.1437 6.1437 6.1559 6.1559 6.7451 6.7451 6.7465 6.7465 7.8225 7.8225 7.8407 7.8407 8.0617 8.0617 8.0723 8.0723 8.8290 8.8290 8.8522 8.8522 9.8277 9.8277 k = 0.2403 0.4162 0.4128 ( 4960 PWs) bands (ev): 2.9471 2.9471 2.9539 2.9539 4.8036 4.8036 4.8183 4.8183 6.1964 6.1964 6.2056 6.2056 6.7409 6.7409 6.7412 6.7412 7.8027 7.8027 7.8198 7.8198 8.0396 8.0396 8.0502 8.0502 8.8647 8.8647 8.8851 8.8851 9.8771 9.8772 k = 0.2326 0.4028 0.4128 ( 4960 PWs) bands (ev): 2.9013 2.9013 2.9077 2.9077 4.8126 4.8126 4.8254 4.8254 6.2442 6.2442 6.2505 6.2505 6.7358 6.7358 6.7369 6.7369 7.7844 7.7844 7.8007 7.8007 8.0162 8.0162 8.0270 8.0270 8.9045 8.9045 8.9223 8.9223 9.9274 9.9275 k = 0.2248 0.3894 0.4128 ( 4944 PWs) bands (ev): 2.8533 2.8533 2.8593 2.8593 4.8256 4.8256 4.8368 4.8368 6.2857 6.2857 6.2889 6.2889 6.7310 6.7310 6.7338 6.7338 7.7681 7.7681 7.7838 7.7838 7.9921 7.9921 8.0029 8.0029 8.9484 8.9484 8.9638 8.9638 9.9776 9.9781 k = 0.2171 0.3759 0.4128 ( 4956 PWs) bands (ev): 2.8036 2.8036 2.8092 2.8092 4.8424 4.8424 4.8521 4.8521 6.3192 6.3192 6.3194 6.3194 6.7278 6.7278 6.7324 6.7324 7.7541 7.7541 7.7695 7.7695 7.9674 7.9674 7.9784 7.9784 8.9960 8.9960 9.0093 9.0093 10.0264 10.0276 k = 0.2093 0.3625 0.4128 ( 4956 PWs) bands (ev): 2.7526 2.7526 2.7577 2.7577 4.8628 4.8628 4.8712 4.8712 6.3407 6.3407 6.3433 6.3433 6.7269 6.7269 6.7334 6.7334 7.7426 7.7426 7.7580 7.7580 7.9424 7.9424 7.9536 7.9536 9.0471 9.0471 9.0585 9.0585 10.0703 10.0719 k = 0.2016 0.3491 0.4128 ( 4952 PWs) bands (ev): 2.7007 2.7007 2.7054 2.7054 4.8864 4.8864 4.8936 4.8936 6.3521 6.3521 6.3570 6.3570 6.7291 6.7291 6.7372 6.7372 7.7336 7.7336 7.7492 7.7492 7.9175 7.9175 7.9290 7.9290 9.1012 9.1012 9.1109 9.1109 10.0973 10.0980 k = 0.1938 0.3357 0.4128 ( 4954 PWs) bands (ev): 2.6483 2.6483 2.6526 2.6526 4.9131 4.9131 4.9192 4.9192 6.3537 6.3537 6.3604 6.3604 6.7341 6.7341 6.7433 6.7433 7.7270 7.7270 7.7429 7.7429 7.8929 7.8929 7.9048 7.9048 9.1578 9.1578 9.1660 9.1660 10.1173 10.1173 k = 0.1860 0.3222 0.4128 ( 4942 PWs) bands (ev): 2.5959 2.5959 2.5998 2.5998 4.9426 4.9426 4.9477 4.9477 6.3466 6.3466 6.3543 6.3543 6.7411 6.7411 6.7509 6.7509 7.7224 7.7224 7.7389 7.7389 7.8687 7.8687 7.8812 7.8812 9.2165 9.2165 9.2234 9.2234 10.1321 10.1321 k = 0.1783 0.3088 0.4128 ( 4952 PWs) bands (ev): 2.5437 2.5437 2.5472 2.5472 4.9746 4.9746 4.9789 4.9789 6.3322 6.3322 6.3404 6.3404 6.7488 6.7488 6.7586 6.7586 7.7192 7.7192 7.7365 7.7365 7.8452 7.8452 7.8584 7.8584 9.2765 9.2765 9.2822 9.2822 10.1459 10.1459 k = 0.1705 0.2954 0.4128 ( 4948 PWs) bands (ev): 2.4921 2.4921 2.4952 2.4952 5.0090 5.0090 5.0125 5.0125 6.3120 6.3120 6.3203 6.3203 6.7559 6.7559 6.7653 6.7653 7.7169 7.7169 7.7351 7.7351 7.8224 7.8224 7.8366 7.8366 9.3370 9.3370 9.3416 9.3416 10.1620 10.1621 k = 0.1628 0.2820 0.4128 ( 4950 PWs) bands (ev): 2.4413 2.4413 2.4441 2.4441 5.0455 5.0455 5.0483 5.0483 6.2876 6.2876 6.2956 6.2956 6.7614 6.7614 6.7701 6.7701 7.7147 7.7147 7.7341 7.7341 7.8005 7.8005 7.8159 7.8159 9.3970 9.3970 9.4009 9.4009 10.1824 10.1824 k = 0.1550 0.2685 0.4128 ( 4952 PWs) bands (ev): 2.3916 2.3916 2.3940 2.3940 5.0839 5.0839 5.0860 5.0860 6.2601 6.2601 6.2677 6.2677 6.7646 6.7646 6.7726 6.7726 7.7120 7.7120 7.7328 7.7328 7.7796 7.7796 7.7966 7.7966 9.4555 9.4555 9.4587 9.4587 10.2081 10.2081 k = 0.1473 0.2551 0.4128 ( 4956 PWs) bands (ev): 2.3432 2.3432 2.3453 2.3453 5.1240 5.1240 5.1256 5.1256 6.2305 6.2305 6.2375 6.2375 6.7652 6.7652 6.7723 6.7723 7.7079 7.7079 7.7301 7.7301 7.7602 7.7602 7.7789 7.7789 9.5113 9.5113 9.5140 9.5140 10.2398 10.2398 k = 0.1395 0.2417 0.4128 ( 4964 PWs) bands (ev): 2.2964 2.2964 2.2982 2.2982 5.1658 5.1658 5.1669 5.1669 6.1995 6.1995 6.2060 6.2060 6.7630 6.7630 6.7692 6.7692 7.7019 7.7019 7.7248 7.7248 7.7433 7.7433 7.7627 7.7627 9.5629 9.5629 9.5654 9.5654 10.2776 10.2776 k = 0.1318 0.2283 0.4128 ( 4960 PWs) bands (ev): 2.2512 2.2512 2.2527 2.2527 5.2089 5.2089 5.2095 5.2095 6.1679 6.1679 6.1739 6.1739 6.7580 6.7580 6.7635 6.7635 7.6939 7.6939 7.7139 7.7139 7.7312 7.7312 7.7482 7.7482 9.6092 9.6092 9.6115 9.6115 10.3214 10.3214 k = 0.1240 0.2148 0.4128 ( 4956 PWs) bands (ev): 2.2079 2.2079 2.2092 2.2092 5.2531 5.2531 5.2534 5.2534 6.1362 6.1362 6.1416 6.1416 6.7504 6.7504 6.7551 6.7551 7.6841 7.6841 7.6990 7.6990 7.7226 7.7226 7.7348 7.7348 9.6489 9.6489 9.6511 9.6511 10.3710 10.3710 k = 0.1163 0.2014 0.4128 ( 4958 PWs) bands (ev): 2.1666 2.1666 2.1676 2.1676 5.2983 5.2983 5.2984 5.2984 6.1048 6.1048 6.1097 6.1097 6.7403 6.7403 6.7443 6.7443 7.6728 7.6728 7.6833 7.6833 7.7139 7.7139 7.7220 7.7220 9.6812 9.6812 9.6833 9.6833 10.4259 10.4259 k = 0.1085 0.1880 0.4128 ( 4958 PWs) bands (ev): 2.1274 2.1274 2.1283 2.1283 5.3441 5.3441 5.3444 5.3444 6.0742 6.0742 6.0786 6.0786 6.7278 6.7278 6.7312 6.7312 7.6609 7.6609 7.6680 7.6680 7.7042 7.7042 7.7094 7.7094 9.7057 9.7057 9.7077 9.7077 10.4854 10.4854 k = 0.1008 0.1745 0.4128 ( 4962 PWs) bands (ev): 2.0905 2.0905 2.0912 2.0912 5.3904 5.3904 5.3909 5.3909 6.0445 6.0445 6.0485 6.0485 6.7132 6.7132 6.7160 6.7160 7.6487 7.6487 7.6535 7.6535 7.6933 7.6933 7.6965 7.6965 9.7226 9.7226 9.7244 9.7244 10.5487 10.5487 k = 0.0930 0.1611 0.4128 ( 4964 PWs) bands (ev): 2.0559 2.0559 2.0565 2.0565 5.4370 5.4370 5.4378 5.4378 6.0163 6.0163 6.0198 6.0198 6.6966 6.6966 6.6988 6.6988 7.6366 7.6366 7.6398 7.6398 7.6815 7.6815 7.6833 7.6833 9.7324 9.7324 9.7340 9.7340 10.6150 10.6150 k = 0.0853 0.1477 0.4128 ( 4948 PWs) bands (ev): 2.0238 2.0238 2.0242 2.0242 5.4837 5.4837 5.4846 5.4846 5.9895 5.9895 5.9926 5.9926 6.6783 6.6783 6.6800 6.6800 7.6250 7.6250 7.6269 7.6269 7.6690 7.6690 7.6699 7.6699 9.7361 9.7361 9.7376 9.7376 10.6834 10.6834 k = 0.0775 0.1343 0.4128 ( 4952 PWs) bands (ev): 1.9942 1.9942 1.9945 1.9945 5.5301 5.5301 5.5311 5.5311 5.9645 5.9645 5.9673 5.9673 6.6583 6.6583 6.6597 6.6597 7.6138 7.6138 7.6148 7.6148 7.6562 7.6562 7.6565 7.6565 9.7351 9.7351 9.7362 9.7362 10.7530 10.7530 k = 0.0698 0.1208 0.4128 ( 4972 PWs) bands (ev): 1.9672 1.9672 1.9675 1.9675 5.5757 5.5757 5.5768 5.5768 5.9415 5.9415 5.9439 5.9439 6.6372 6.6372 6.6382 6.6382 7.6032 7.6032 7.6037 7.6037 7.6434 7.6434 7.6435 7.6435 9.7303 9.7303 9.7312 9.7312 10.8228 10.8228 k = 0.0620 0.1074 0.4128 ( 4980 PWs) bands (ev): 1.9429 1.9429 1.9431 1.9431 5.6202 5.6202 5.6213 5.6213 5.9205 5.9205 5.9226 5.9226 6.6150 6.6150 6.6158 6.6158 7.5933 7.5933 7.5934 7.5934 7.6310 7.6310 7.6313 7.6313 9.7232 9.7232 9.7238 9.7238 10.8917 10.8918 k = 0.0543 0.0940 0.4128 ( 4972 PWs) bands (ev): 1.9213 1.9213 1.9214 1.9214 5.6629 5.6629 5.6640 5.6640 5.9018 5.9018 5.9036 5.9036 6.5924 6.5924 6.5930 6.5930 7.5840 7.5840 7.5841 7.5841 7.6195 7.6195 7.6198 7.6198 9.7146 9.7146 9.7150 9.7150 10.9585 10.9591 k = 0.0465 0.0806 0.4128 ( 4972 PWs) bands (ev): 1.9025 1.9025 1.9026 1.9026 5.7032 5.7032 5.7042 5.7042 5.8854 5.8854 5.8869 5.8869 6.5698 6.5698 6.5702 6.5702 7.5756 7.5756 7.5757 7.5757 7.6092 7.6092 7.6095 7.6095 9.7054 9.7054 9.7057 9.7057 11.0221 11.0228 k = 0.0388 0.0671 0.4128 ( 4964 PWs) bands (ev): 1.8866 1.8866 1.8866 1.8866 5.7401 5.7401 5.7410 5.7410 5.8714 5.8714 5.8726 5.8726 6.5480 6.5480 6.5483 6.5483 7.5681 7.5681 7.5683 7.5683 7.6003 7.6003 7.6005 7.6005 9.6965 9.6965 9.6967 9.6967 11.0805 11.0805 k = 0.0310 0.0537 0.4128 ( 4956 PWs) bands (ev): 1.8734 1.8734 1.8735 1.8735 5.7728 5.7728 5.7735 5.7735 5.8600 5.8600 5.8610 5.8610 6.5279 6.5279 6.5280 6.5280 7.5618 7.5618 7.5619 7.5619 7.5929 7.5929 7.5931 7.5931 9.6885 9.6885 9.6885 9.6885 11.1306 11.1309 k = 0.0233 0.0403 0.4128 ( 4960 PWs) bands (ev): 1.8632 1.8632 1.8632 1.8632 5.7998 5.7998 5.8004 5.8004 5.8514 5.8514 5.8521 5.8521 6.5104 6.5104 6.5105 6.5105 7.5566 7.5566 7.5567 7.5567 7.5872 7.5872 7.5873 7.5873 9.6817 9.6817 9.6817 9.6817 11.1742 11.1752 k = 0.0155 0.0269 0.4128 ( 4964 PWs) bands (ev): 1.8559 1.8559 1.8559 1.8559 5.8197 5.8197 5.8201 5.8201 5.8459 5.8459 5.8463 5.8463 6.4968 6.4968 6.4968 6.4968 7.5528 7.5528 7.5529 7.5529 7.5831 7.5831 7.5831 7.5831 9.6766 9.6766 9.6766 9.6766 11.2090 11.2103 k = 0.0078 0.0134 0.4128 ( 4964 PWs) bands (ev): 1.8515 1.8515 1.8515 1.8515 5.8302 5.8302 5.8303 5.8303 5.8448 5.8448 5.8449 5.8449 6.4881 6.4881 6.4881 6.4881 7.5505 7.5505 7.5505 7.5505 7.5806 7.5806 7.5806 7.5806 9.6735 9.6735 9.6735 9.6735 11.2320 11.2320 k = 0.0000 0.0000 0.4128 ( 4958 PWs) bands (ev): 1.8500 1.8500 1.8500 1.8500 5.8323 5.8323 5.8323 5.8323 5.8458 5.8458 5.8458 5.8458 6.4851 6.4851 6.4851 6.4851 7.5497 7.5497 7.5497 7.5497 7.5798 7.5798 7.5798 7.5798 9.6724 9.6724 9.6724 9.6724 11.2397 11.2397 k = 0.5000 0.2887 0.4128 ( 4932 PWs) bands (ev): 3.0705 3.0705 3.0705 3.0705 4.4831 4.4831 4.4831 4.4831 6.5854 6.5854 6.5854 6.5854 6.9166 6.9166 6.9166 6.9166 7.6813 7.6813 7.6813 7.6813 7.9321 7.9321 7.9321 7.9321 8.9706 8.9706 8.9706 8.9706 9.5792 9.5792 k = 0.5000 0.2887 0.3975 ( 4932 PWs) bands (ev): 3.0555 3.0555 3.0812 3.0812 4.4506 4.4506 4.5208 4.5208 6.5327 6.5327 6.6402 6.6402 6.9041 6.9041 6.9304 6.9304 7.6282 7.6282 7.7346 7.7346 7.8767 7.8767 7.9888 7.9888 8.9379 8.9379 9.0013 9.0013 9.4980 9.4980 k = 0.5000 0.2887 0.3822 ( 4936 PWs) bands (ev): 3.0364 3.0364 3.0871 3.0871 4.4234 4.4234 4.5635 4.5635 6.4826 6.4826 6.6969 6.6969 6.8927 6.8927 6.9453 6.9453 7.5754 7.5754 7.7875 7.7875 7.8231 7.8231 8.0466 8.0466 8.9031 8.9031 9.0297 9.0297 9.4163 9.4163 k = 0.5000 0.2887 0.3669 ( 4934 PWs) bands (ev): 3.0139 3.0139 3.0882 3.0882 4.4015 4.4015 4.6109 4.6109 6.4352 6.4352 6.7550 6.7550 6.8826 6.8826 6.9616 6.9616 7.5235 7.5235 7.7713 7.7713 7.8397 7.8397 8.1052 8.1052 8.8666 8.8666 9.0559 9.0559 9.3350 9.3350 k = 0.5000 0.2887 0.3516 ( 4924 PWs) bands (ev): 2.9885 2.9885 3.0844 3.0844 4.3846 4.3846 4.6625 4.6625 6.3910 6.3910 6.8136 6.8136 6.8739 6.8739 6.9790 6.9790 7.4727 7.4727 7.7218 7.7218 7.8907 7.8907 8.1644 8.1644 8.8283 8.8283 9.0788 9.0788 9.2555 9.2555 k = 0.5000 0.2887 0.3363 ( 4942 PWs) bands (ev): 2.9608 2.9608 3.0760 3.0760 4.3721 4.3721 4.7179 4.7179 6.3502 6.3502 6.8586 6.8586 6.8803 6.8803 6.9978 6.9978 7.4234 7.4234 7.6748 7.6748 7.9401 7.9401 8.2238 8.2238 8.7886 8.7886 9.0929 9.0929 9.1841 9.1841 k = 0.5000 0.2887 0.3210 ( 4946 PWs) bands (ev): 2.9313 2.9313 3.0634 3.0634 4.3634 4.3634 4.7766 4.7766 6.3130 6.3130 6.8547 6.8547 6.9365 6.9365 7.0179 7.0179 7.3758 7.3758 7.6308 7.6308 7.9875 7.9875 8.2831 8.2831 8.7477 8.7477 9.0645 9.0645 9.1552 9.1552 k = 0.5000 0.2887 0.3057 ( 4940 PWs) bands (ev): 2.9005 2.9005 3.0471 3.0471 4.3578 4.3578 4.8381 4.8381 6.2798 6.2798 6.8476 6.8476 6.9952 6.9952 7.0398 7.0398 7.3303 7.3303 7.5900 7.5900 8.0328 8.0328 8.3421 8.3421 8.7059 8.7059 8.9945 8.9945 9.1683 9.1683 k = 0.5000 0.2887 0.2905 ( 4948 PWs) bands (ev): 2.8690 2.8690 3.0277 3.0277 4.3544 4.3544 4.9019 4.9019 6.2505 6.2505 6.8405 6.8405 7.0477 7.0477 7.0683 7.0683 7.2871 7.2871 7.5528 7.5528 8.0757 8.0757 8.4003 8.4003 8.6633 8.6633 8.9178 8.9178 9.1896 9.1896 k = 0.5000 0.2887 0.2752 ( 4944 PWs) bands (ev): 2.8371 2.8371 3.0058 3.0058 4.3525 4.3525 4.9677 4.9677 6.2255 6.2255 6.8333 6.8333 7.0784 7.0784 7.1177 7.1177 7.2467 7.2467 7.5195 7.5195 8.1164 8.1164 8.4575 8.4575 8.6203 8.6203 8.8406 8.8406 9.2133 9.2133 k = 0.5000 0.2887 0.2599 ( 4948 PWs) bands (ev): 2.8052 2.8052 2.9821 2.9821 4.3513 4.3513 5.0349 5.0349 6.2046 6.2046 6.8259 6.8259 7.1021 7.1021 7.1715 7.1715 7.2097 7.2097 7.4905 7.4905 8.1551 8.1551 8.5131 8.5131 8.5772 8.5772 8.7641 8.7641 9.2388 9.2388 k = 0.5000 0.2887 0.2446 ( 4932 PWs) bands (ev): 2.7737 2.7737 2.9571 2.9571 4.3501 4.3501 5.1032 5.1032 6.1879 6.1879 6.8181 6.8181 7.1228 7.1228 7.1781 7.1781 7.2231 7.2231 7.4661 7.4661 8.1925 8.1925 8.5338 8.5338 8.5666 8.5666 8.6895 8.6895 9.2659 9.2659 k = 0.5000 0.2887 0.2293 ( 4936 PWs) bands (ev): 2.7429 2.7429 2.9315 2.9315 4.3486 4.3486 5.1721 5.1721 6.1751 6.1751 6.8097 6.8097 7.1253 7.1253 7.1683 7.1683 7.2697 7.2697 7.4465 7.4465 8.2297 8.2297 8.4912 8.4912 8.5991 8.5991 8.6344 8.6344 9.2945 9.2945 k = 0.5000 0.2887 0.2140 ( 4938 PWs) bands (ev): 2.7131 2.7131 2.9057 2.9057 4.3464 4.3464 5.2413 5.2413 6.1660 6.1660 6.8007 6.8007 7.1033 7.1033 7.1865 7.1865 7.3106 7.3106 7.4320 7.4320 8.2678 8.2678 8.4490 8.4490 8.5370 8.5370 8.6730 8.6730 9.3241 9.3241 k = 0.5000 0.2887 0.1987 ( 4930 PWs) bands (ev): 2.6845 2.6845 2.8801 2.8801 4.3432 4.3432 5.3101 5.3101 6.1602 6.1602 6.7910 6.7910 7.0789 7.0789 7.2103 7.2103 7.3445 7.3445 7.4227 7.4227 8.3081 8.3081 8.4077 8.4077 8.4662 8.4662 8.7186 8.7186 9.3539 9.3539 k = 0.5000 0.2887 0.1834 ( 4946 PWs) bands (ev): 2.6573 2.6573 2.8552 2.8552 4.3390 4.3390 5.3783 5.3783 6.1572 6.1572 6.7807 6.7807 7.0567 7.0567 7.2350 7.2350 7.3707 7.3707 7.4185 7.4185 8.3517 8.3517 8.3678 8.3678 8.3965 8.3965 8.7614 8.7614 9.3828 9.3828 k = 0.5000 0.2887 0.1682 ( 4934 PWs) bands (ev): 2.6317 2.6317 2.8313 2.8313 4.3340 4.3340 5.4453 5.4453 6.1567 6.1567 6.7699 6.7699 7.0376 7.0376 7.2597 7.2597 7.3886 7.3886 7.4194 7.4194 8.3263 8.3263 8.3303 8.3303 8.4008 8.4008 8.8002 8.8002 9.4088 9.4088 k = 0.5000 0.2887 0.1529 ( 4944 PWs) bands (ev): 2.6078 2.6078 2.8087 2.8087 4.3281 4.3281 5.5105 5.5105 6.1579 6.1579 6.7589 6.7589 7.0215 7.0215 7.2837 7.2837 7.3986 7.3986 7.4252 7.4252 8.2613 8.2613 8.2916 8.2916 8.4543 8.4543 8.8344 8.8344 9.4227 9.4227 k = 0.5000 0.2887 0.1376 ( 4948 PWs) bands (ev): 2.5858 2.5858 2.7876 2.7876 4.3217 4.3217 5.5734 5.5734 6.1604 6.1604 6.7478 6.7478 7.0085 7.0085 7.3064 7.3064 7.4016 7.4016 7.4358 7.4358 8.1967 8.1967 8.2563 8.2563 8.5129 8.5129 8.8632 8.8632 9.4032 9.4032 k = 0.5000 0.2887 0.1223 ( 4936 PWs) bands (ev): 2.5659 2.5659 2.7682 2.7682 4.3150 4.3150 5.6333 5.6333 6.1638 6.1638 6.7371 6.7371 6.9983 6.9983 7.3265 7.3265 7.3997 7.3997 7.4506 7.4506 8.1339 8.1339 8.2233 8.2233 8.5762 8.5762 8.8863 8.8863 9.3791 9.3791 k = 0.5000 0.2887 0.1070 ( 4936 PWs) bands (ev): 2.5480 2.5480 2.7507 2.7507 4.3082 4.3082 5.6894 5.6894 6.1675 6.1675 6.7268 6.7268 6.9909 6.9909 7.3415 7.3415 7.3964 7.3964 7.4696 7.4696 8.0731 8.0731 8.1930 8.1930 8.6434 8.6434 8.9036 8.9036 9.3594 9.3594 k = 0.5000 0.2887 0.0917 ( 4938 PWs) bands (ev): 2.5324 2.5324 2.7353 2.7353 4.3017 4.3017 5.7410 5.7410 6.1713 6.1713 6.7175 6.7175 6.9857 6.9857 7.3462 7.3462 7.3981 7.3981 7.4923 7.4923 8.0145 8.0145 8.1657 8.1657 8.7134 8.7134 8.9153 8.9153 9.3445 9.3445 k = 0.5000 0.2887 0.0764 ( 4938 PWs) bands (ev): 2.5190 2.5190 2.7220 2.7220 4.2957 4.2957 5.7871 5.7871 6.1749 6.1749 6.7091 6.7091 6.9823 6.9823 7.3397 7.3397 7.4071 7.4071 7.5186 7.5186 7.9582 7.9582 8.1417 8.1417 8.7848 8.7848 8.9225 8.9225 9.3336 9.3336 k = 0.5000 0.2887 0.0611 ( 4944 PWs) bands (ev): 2.5080 2.5080 2.7111 2.7111 4.2905 4.2905 5.8266 5.8266 6.1780 6.1780 6.7020 6.7020 6.9804 6.9804 7.3281 7.3281 7.4184 7.4184 7.5480 7.5480 7.9043 7.9043 8.1215 8.1215 8.8544 8.8544 8.9283 8.9283 9.3249 9.3249 k = 0.5000 0.2887 0.0459 ( 4956 PWs) bands (ev): 2.4994 2.4994 2.7025 2.7025 4.2861 4.2861 5.8588 5.8588 6.1805 6.1805 6.6963 6.6963 6.9795 6.9795 7.3160 7.3160 7.4288 7.4288 7.5802 7.5802 7.8533 7.8533 8.1054 8.1054 8.9051 8.9051 8.9493 8.9493 9.3141 9.3141 k = 0.5000 0.2887 0.0306 ( 4964 PWs) bands (ev): 2.4932 2.4932 2.6963 2.6963 4.2829 4.2829 5.8825 5.8825 6.1823 6.1823 6.6922 6.6922 6.9792 6.9792 7.3059 7.3059 7.4368 7.4368 7.6142 7.6142 7.8060 7.8060 8.0936 8.0936 8.9150 8.9150 9.0059 9.0059 9.2933 9.2934 k = 0.5000 0.2887 0.0153 ( 4960 PWs) bands (ev): 2.4895 2.4895 2.6925 2.6925 4.2810 4.2810 5.8971 5.8971 6.1834 6.1834 6.6897 6.6897 6.9792 6.9792 7.2993 7.2993 7.4418 7.4418 7.6470 7.6470 7.7651 7.7651 8.0864 8.0864 8.9158 8.9158 9.0604 9.0604 9.2621 9.2621 k = 0.5000 0.2887-0.0000 ( 4952 PWs) bands (ev): 2.4883 2.4883 2.6913 2.6913 4.2803 4.2803 5.9021 5.9021 6.1838 6.1838 6.6888 6.6888 6.9792 6.9792 7.2970 7.2970 7.4435 7.4435 7.6651 7.6651 7.7443 7.7443 8.0840 8.0840 8.9158 8.9158 9.0856 9.0856 9.2438 9.2438 k = 0.3333 0.5774-0.0000 ( 4896 PWs) bands (ev): 2.7382 2.7382 2.7408 2.7408 4.6506 4.6506 5.5576 5.5576 5.5799 5.5799 6.4104 6.4104 6.9068 6.9068 6.9363 6.9363 7.5773 7.5773 8.2318 8.2318 8.2395 8.2395 8.6528 8.6528 8.8586 8.8586 9.2422 9.2422 9.3140 9.3140 k = 0.3333 0.5774 0.0153 ( 4896 PWs) bands (ev): 2.7394 2.7394 2.7420 2.7420 4.6526 4.6526 5.5563 5.5563 5.5787 5.5787 6.4091 6.4091 6.9054 6.9054 6.9348 6.9348 7.5777 7.5777 8.2321 8.2321 8.2398 8.2398 8.6520 8.6520 8.8597 8.8597 9.2389 9.2389 9.3103 9.3103 k = 0.3333 0.5774 0.0306 ( 4917 PWs) bands (ev): 2.7430 2.7430 2.7457 2.7457 4.6586 4.6586 5.5524 5.5524 5.5752 5.5752 6.4054 6.4054 6.9014 6.9014 6.9303 6.9303 7.5788 7.5788 8.2331 8.2331 8.2405 8.2405 8.6495 8.6495 8.8629 8.8629 9.2291 9.2291 9.2995 9.2995 k = 0.3333 0.5774 0.0459 ( 4920 PWs) bands (ev): 2.7491 2.7491 2.7518 2.7518 4.6686 4.6686 5.5459 5.5459 5.5693 5.5693 6.3992 6.3992 6.8949 6.8949 6.9231 6.9231 7.5807 7.5807 8.2344 8.2344 8.2416 8.2416 8.6454 8.6454 8.8683 8.8683 9.2137 9.2137 9.2825 9.2825 k = 0.3333 0.5774 0.0611 ( 4923 PWs) bands (ev): 2.7576 2.7576 2.7603 2.7603 4.6824 4.6824 5.5367 5.5367 5.5610 5.5610 6.3906 6.3906 6.8863 6.8863 6.9134 6.9134 7.5834 7.5834 8.2360 8.2360 8.2427 8.2427 8.6395 8.6395 8.8760 8.8760 9.1936 9.1936 9.2604 9.2604 k = 0.3333 0.5774 0.0764 ( 4929 PWs) bands (ev): 2.7684 2.7684 2.7712 2.7712 4.7001 4.7001 5.5248 5.5248 5.5500 5.5500 6.3797 6.3797 6.8759 6.8759 6.9016 6.9016 7.5869 7.5869 8.2374 8.2374 8.2436 8.2436 8.6317 8.6317 8.8858 8.8858 9.1700 9.1700 9.2346 9.2346 k = 0.3333 0.5774 0.0917 ( 4923 PWs) bands (ev): 2.7815 2.7815 2.7844 2.7844 4.7214 4.7214 5.5100 5.5100 5.5364 5.5364 6.3664 6.3664 6.8642 6.8642 6.8884 6.8884 7.5913 7.5913 8.2385 8.2385 8.2441 8.2441 8.6219 8.6219 8.8978 8.8978 9.1439 9.1439 9.2063 9.2063 k = 0.3333 0.5774 0.1070 ( 4923 PWs) bands (ev): 2.7968 2.7968 2.7998 2.7998 4.7464 4.7464 5.4922 5.4922 5.5200 5.5200 6.3510 6.3510 6.8517 6.8517 6.8741 6.8741 7.5966 7.5966 8.2388 8.2388 8.2438 8.2438 8.6099 8.6099 8.9120 8.9120 9.1164 9.1164 9.1767 9.1767 k = 0.3333 0.5774 0.1223 ( 4929 PWs) bands (ev): 2.8142 2.8142 2.8173 2.8173 4.7748 4.7748 5.4715 5.4715 5.5008 5.5008 6.3333 6.3333 6.8388 6.8388 6.8594 6.8594 7.6029 7.6029 8.2382 8.2382 8.2425 8.2425 8.5957 8.5957 8.9283 8.9283 9.0883 9.0883 9.1466 9.1466 k = 0.3333 0.5774 0.1376 ( 4941 PWs) bands (ev): 2.8335 2.8335 2.8368 2.8368 4.8064 4.8064 5.4478 5.4478 5.4786 5.4786 6.3136 6.3136 6.8260 6.8260 6.8447 6.8447 7.6103 7.6103 8.2365 8.2365 8.2401 8.2401 8.5792 8.5792 8.9465 8.9465 9.0600 9.0600 9.1168 9.1168 k = 0.3333 0.5774 0.1529 ( 4932 PWs) bands (ev): 2.8547 2.8547 2.8582 2.8582 4.8412 4.8412 5.4212 5.4212 5.4535 5.4535 6.2919 6.2919 6.8138 6.8138 6.8305 6.8305 7.6188 7.6188 8.2336 8.2336 8.2366 8.2366 8.5602 8.5602 8.9665 8.9665 9.0318 9.0318 9.0880 9.0880 k = 0.3333 0.5774 0.1682 ( 4929 PWs) bands (ev): 2.8776 2.8776 2.8812 2.8812 4.8788 4.8788 5.3919 5.3919 5.4257 5.4257 6.2683 6.2683 6.8024 6.8024 6.8172 6.8172 7.6286 7.6286 8.2297 8.2297 8.2320 8.2320 8.5389 8.5389 8.9868 8.9868 9.0040 9.0040 9.0616 9.0616 k = 0.3333 0.5774 0.1834 ( 4941 PWs) bands (ev): 2.9019 2.9019 2.9058 2.9058 4.9190 4.9190 5.3599 5.3599 5.3952 5.3952 6.2429 6.2429 6.7921 6.7921 6.8052 6.8052 7.6396 7.6396 8.2247 8.2247 8.2267 8.2267 8.5153 8.5153 8.9765 8.9765 9.0002 9.0002 9.0448 9.0448 k = 0.3333 0.5774 0.1987 ( 4947 PWs) bands (ev): 2.9275 2.9275 2.9317 2.9317 4.9616 4.9616 5.3257 5.3257 5.3623 5.3623 6.2157 6.2157 6.7831 6.7831 6.7946 6.7946 7.6520 7.6520 8.2190 8.2190 8.2207 8.2207 8.4894 8.4894 8.9493 8.9493 8.9888 8.9888 9.0555 9.0555 k = 0.3333 0.5774 0.2140 ( 4947 PWs) bands (ev): 2.9542 2.9542 2.9586 2.9586 5.0062 5.0062 5.2897 5.2897 5.3275 5.3275 6.1867 6.1867 6.7755 6.7755 6.7855 6.7855 7.6659 7.6659 8.2128 8.2128 8.2144 8.2144 8.4614 8.4614 8.9224 8.9224 8.9651 8.9651 9.0811 9.0811 k = 0.3333 0.5774 0.2293 ( 4932 PWs) bands (ev): 2.9815 2.9815 2.9863 2.9863 5.0524 5.0524 5.2526 5.2526 5.2910 5.2910 6.1561 6.1561 6.7694 6.7694 6.7780 6.7780 7.6813 7.6813 8.2064 8.2064 8.2082 8.2082 8.4314 8.4314 8.8956 8.8956 8.9394 8.9394 9.1110 9.1110 k = 0.3333 0.5774 0.2446 ( 4932 PWs) bands (ev): 3.0093 3.0093 3.0145 3.0145 5.0994 5.0994 5.2155 5.2155 5.2536 5.2536 6.1239 6.1239 6.7646 6.7646 6.7721 6.7721 7.6983 7.6983 8.2002 8.2002 8.2023 8.2023 8.3996 8.3996 8.8691 8.8691 8.9135 8.9135 9.1433 9.1433 k = 0.3333 0.5774 0.2599 ( 4938 PWs) bands (ev): 3.0371 3.0371 3.0426 3.0426 5.1403 5.1403 5.1853 5.1853 5.2158 5.2158 6.0900 6.0900 6.7610 6.7610 6.7676 6.7676 7.7170 7.7170 8.1943 8.1943 8.1969 8.1969 8.3662 8.3662 8.8430 8.8430 8.8879 8.8879 9.1775 9.1775 k = 0.3333 0.5774 0.2752 ( 4941 PWs) bands (ev): 3.0645 3.0645 3.0705 3.0705 5.1289 5.1289 5.1782 5.1782 5.2091 5.2091 6.0547 6.0547 6.7586 6.7586 6.7643 6.7643 7.7374 7.7374 8.1890 8.1890 8.1924 8.1924 8.3316 8.3316 8.8174 8.8174 8.8630 8.8630 9.2131 9.2131 k = 0.3333 0.5774 0.2905 ( 4941 PWs) bands (ev): 3.0911 3.0911 3.0975 3.0975 5.0943 5.0943 5.1417 5.1417 5.2579 5.2579 6.0177 6.0177 6.7571 6.7571 6.7622 6.7622 7.7595 7.7595 8.1843 8.1843 8.1887 8.1887 8.2959 8.2959 8.7927 8.7927 8.8391 8.8391 9.2498 9.2498 k = 0.3333 0.5774 0.3057 ( 4935 PWs) bands (ev): 3.1164 3.1164 3.1233 3.1233 5.0595 5.0595 5.1069 5.1069 5.3091 5.3091 5.9793 5.9793 6.7563 6.7563 6.7609 6.7609 7.7833 7.7833 8.1804 8.1804 8.1860 8.1860 8.2595 8.2595 8.7692 8.7692 8.8165 8.8165 9.2873 9.2873 k = 0.3333 0.5774 0.3210 ( 4941 PWs) bands (ev): 3.1398 3.1398 3.1472 3.1472 5.0269 5.0269 5.0747 5.0747 5.3611 5.3611 5.9395 5.9395 6.7561 6.7561 6.7603 6.7603 7.8089 7.8089 8.1766 8.1766 8.1842 8.1842 8.2232 8.2232 8.7474 8.7474 8.7956 8.7956 9.3252 9.3252 k = 0.3333 0.5774 0.3363 ( 4929 PWs) bands (ev): 3.1609 3.1609 3.1687 3.1687 4.9975 4.9975 5.0457 5.0457 5.4132 5.4132 5.8982 5.8982 6.7562 6.7562 6.7602 6.7602 7.8361 7.8361 8.1695 8.1695 8.1832 8.1832 8.1908 8.1908 8.7277 8.7277 8.7770 8.7770 9.3632 9.3632 k = 0.3333 0.5774 0.3516 ( 4941 PWs) bands (ev): 3.1791 3.1791 3.1873 3.1873 4.9722 4.9722 5.0208 5.0208 5.4650 5.4650 5.8555 5.8555 6.7566 6.7566 6.7604 6.7604 7.8649 7.8649 8.1425 8.1425 8.1789 8.1789 8.1828 8.1828 8.7107 8.7107 8.7609 8.7609 9.4008 9.4008 k = 0.3333 0.5774 0.3669 ( 4935 PWs) bands (ev): 3.1938 3.1938 3.2024 3.2024 4.9516 4.9516 5.0007 5.0007 5.5163 5.5163 5.8116 5.8116 6.7571 6.7571 6.7607 6.7607 7.8952 7.8952 8.1067 8.1067 8.1766 8.1766 8.1829 8.1829 8.6968 8.6968 8.7479 8.7479 9.4375 9.4375 k = 0.3333 0.5774 0.3822 ( 4935 PWs) bands (ev): 3.2047 3.2047 3.2135 3.2135 4.9365 4.9365 4.9858 4.9858 5.5665 5.5665 5.7668 5.7668 6.7575 6.7575 6.7610 6.7610 7.9267 7.9267 8.0706 8.0706 8.1757 8.1757 8.1832 8.1832 8.6864 8.6864 8.7382 8.7382 9.4726 9.4726 k = 0.3333 0.5774 0.3975 ( 4941 PWs) bands (ev): 3.2114 3.2114 3.2204 3.2204 4.9272 4.9272 4.9767 4.9767 5.6142 5.6142 5.7224 5.7224 6.7577 6.7577 6.7612 6.7612 7.9584 7.9584 8.0360 8.0360 8.1753 8.1753 8.1834 8.1834 8.6801 8.6801 8.7323 8.7323 9.5048 9.5048 k = 0.3333 0.5774 0.4128 ( 4932 PWs) bands (ev): 3.2137 3.2137 3.2227 3.2227 4.9241 4.9241 4.9736 4.9736 5.6454 5.6454 5.6922 5.6922 6.7578 6.7578 6.7613 6.7613 7.9802 7.9802 8.0132 8.0132 8.1752 8.1752 8.1836 8.1836 8.6780 8.6780 8.7303 8.7303 9.5242 9.5242 Writing output data file Zr2Al.save init_run : 0.13s CPU 0.22s WALL ( 1 calls) electrons : 180.53s CPU 183.04s 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 : 180.52s CPU 183.04s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 296 calls) cegterg : 159.08s CPU 161.13s WALL ( 875 calls) Called by sum_band: Called by *egterg: h_psi : 102.96s CPU 104.39s WALL ( 15619 calls) s_psi : 4.34s CPU 4.02s WALL ( 15619 calls) g_psi : 0.30s CPU 0.31s WALL ( 14448 calls) cdiaghg : 51.08s CPU 51.39s WALL ( 14744 calls) cegterg:over : 4.65s CPU 4.96s WALL ( 14448 calls) cegterg:upda : 4.32s CPU 4.63s WALL ( 14448 calls) cegterg:last : 2.54s CPU 2.54s WALL ( 2263 calls) cdiaghg:chol : 2.62s CPU 2.87s WALL ( 14744 calls) cdiaghg:inve : 0.99s CPU 1.06s WALL ( 14744 calls) cdiaghg:para : 3.04s CPU 3.15s WALL ( 29488 calls) Called by h_psi: h_psi:vloc : 90.88s CPU 92.53s WALL ( 15619 calls) h_psi:vnl : 11.82s CPU 11.61s WALL ( 15619 calls) add_vuspsi : 6.12s CPU 5.84s WALL ( 15619 calls) General routines calbec : 5.66s CPU 5.73s WALL ( 15619 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 86.42s CPU 87.83s WALL ( 861100 calls) davcio : 0.11s CPU 0.14s WALL ( 592 calls) Parallel routines fft_scatter : 26.33s CPU 27.64s WALL ( 861115 calls) PWSCF : 3m10.16s CPU 3m20.88s WALL This run was terminated on: 19:44:57 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=