Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:14 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: ./Be.save/ file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 113 42 12 4549 1023 160 Max 114 43 13 4553 1042 163 Sum 4069 1519 439 163837 37183 5785 bravais-lattice index = 14 lattice parameter (alat) = 8.2337 a.u. unit-cell volume = 377.4475 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.233725 celldm(2)= 1.000000 celldm(3)= 0.780795 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 0.780795 ) 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 1.280747 ) PseudoPot. # 1 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Be 4.00 9.01220 Be( 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 ) ( -0.3903973 ) 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 ) ( 0.3903973 ) 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 ) ( -0.3903973 ) 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 ) ( -0.3903973 ) 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 ) ( 0.3903973 ) 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 ) ( 0.3903973 ) 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 ) ( 0.3903973 ) 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 ) ( -0.3903973 ) 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 ) ( 0.3903973 ) 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 ) ( 0.3903973 ) 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 ) ( -0.3903973 ) 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 ) ( -0.3903973 ) 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= 382 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 2) = ( 0.0119048 0.0068732 -0.0000000), wk = 0.0026178 k( 3) = ( 0.0238095 0.0137464 -0.0000000), wk = 0.0026178 k( 4) = ( 0.0357143 0.0206197 -0.0000000), wk = 0.0026178 k( 5) = ( 0.0476191 0.0274929 -0.0000000), wk = 0.0026178 k( 6) = ( 0.0595238 0.0343661 -0.0000000), wk = 0.0026178 k( 7) = ( 0.0714286 0.0412393 -0.0000000), wk = 0.0026178 k( 8) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0026178 k( 9) = ( 0.0952381 0.0549857 -0.0000000), wk = 0.0026178 k( 10) = ( 0.1071429 0.0618590 -0.0000000), wk = 0.0026178 k( 11) = ( 0.1190476 0.0687322 -0.0000000), wk = 0.0026178 k( 12) = ( 0.1309524 0.0756054 -0.0000000), wk = 0.0026178 k( 13) = ( 0.1428571 0.0824786 -0.0000000), wk = 0.0026178 k( 14) = ( 0.1547619 0.0893518 -0.0000000), wk = 0.0026178 k( 15) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0026178 k( 16) = ( 0.1785714 0.1030983 -0.0000000), wk = 0.0026178 k( 17) = ( 0.1904762 0.1099715 -0.0000000), wk = 0.0026178 k( 18) = ( 0.2023810 0.1168447 -0.0000000), wk = 0.0026178 k( 19) = ( 0.2142857 0.1237179 -0.0000000), wk = 0.0026178 k( 20) = ( 0.2261905 0.1305911 -0.0000000), wk = 0.0026178 k( 21) = ( 0.2380952 0.1374644 -0.0000000), wk = 0.0026178 k( 22) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0026178 k( 23) = ( 0.2619048 0.1512108 -0.0000000), wk = 0.0026178 k( 24) = ( 0.2738095 0.1580840 -0.0000000), wk = 0.0026178 k( 25) = ( 0.2857143 0.1649572 -0.0000000), wk = 0.0026178 k( 26) = ( 0.2976190 0.1718304 -0.0000000), wk = 0.0026178 k( 27) = ( 0.3095238 0.1787037 -0.0000000), wk = 0.0026178 k( 28) = ( 0.3214286 0.1855769 -0.0000000), wk = 0.0026178 k( 29) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0026178 k( 30) = ( 0.3452381 0.1993233 -0.0000000), wk = 0.0026178 k( 31) = ( 0.3571429 0.2061965 -0.0000000), wk = 0.0026178 k( 32) = ( 0.3690476 0.2130697 -0.0000000), wk = 0.0026178 k( 33) = ( 0.3809524 0.2199430 -0.0000000), wk = 0.0026178 k( 34) = ( 0.3928571 0.2268162 -0.0000000), wk = 0.0026178 k( 35) = ( 0.4047619 0.2336894 -0.0000000), wk = 0.0026178 k( 36) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0026178 k( 37) = ( 0.4285714 0.2474358 -0.0000000), wk = 0.0026178 k( 38) = ( 0.4404762 0.2543090 -0.0000000), wk = 0.0026178 k( 39) = ( 0.4523810 0.2611823 -0.0000000), wk = 0.0026178 k( 40) = ( 0.4642857 0.2680555 -0.0000000), wk = 0.0026178 k( 41) = ( 0.4761905 0.2749287 -0.0000000), wk = 0.0026178 k( 42) = ( 0.4880952 0.2818019 -0.0000000), wk = 0.0026178 k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0026178 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0026178 k( 45) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0026178 k( 46) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0026178 k( 47) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0026178 k( 48) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0026178 k( 49) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0026178 k( 50) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0026178 k( 51) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0026178 k( 52) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0026178 k( 53) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0026178 k( 54) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0026178 k( 55) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0026178 k( 56) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0026178 k( 57) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0026178 k( 58) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0026178 k( 59) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0026178 k( 60) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0026178 k( 61) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0026178 k( 62) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0026178 k( 63) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0026178 k( 64) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0026178 k( 65) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0026178 k( 66) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0026178 k( 67) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0026178 k( 68) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0026178 k( 69) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0026178 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0026178 k( 71) = ( 0.3265306 0.5655676 -0.0000000), wk = 0.0026178 k( 72) = ( 0.3197279 0.5537850 -0.0000000), wk = 0.0026178 k( 73) = ( 0.3129252 0.5420023 -0.0000000), wk = 0.0026178 k( 74) = ( 0.3061224 0.5302196 -0.0000000), wk = 0.0026178 k( 75) = ( 0.2993197 0.5184370 -0.0000000), wk = 0.0026178 k( 76) = ( 0.2925170 0.5066543 -0.0000000), wk = 0.0026178 k( 77) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0026178 k( 78) = ( 0.2789116 0.4830890 -0.0000000), wk = 0.0026178 k( 79) = ( 0.2721088 0.4713063 -0.0000000), wk = 0.0026178 k( 80) = ( 0.2653061 0.4595237 -0.0000000), wk = 0.0026178 k( 81) = ( 0.2585034 0.4477410 -0.0000000), wk = 0.0026178 k( 82) = ( 0.2517007 0.4359584 -0.0000000), wk = 0.0026178 k( 83) = ( 0.2448980 0.4241757 -0.0000000), wk = 0.0026178 k( 84) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0026178 k( 85) = ( 0.2312925 0.4006104 -0.0000000), wk = 0.0026178 k( 86) = ( 0.2244898 0.3888277 -0.0000000), wk = 0.0026178 k( 87) = ( 0.2176871 0.3770451 -0.0000000), wk = 0.0026178 k( 88) = ( 0.2108843 0.3652624 -0.0000000), wk = 0.0026178 k( 89) = ( 0.2040816 0.3534798 -0.0000000), wk = 0.0026178 k( 90) = ( 0.1972789 0.3416971 -0.0000000), wk = 0.0026178 k( 91) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0026178 k( 92) = ( 0.1836735 0.3181318 -0.0000000), wk = 0.0026178 k( 93) = ( 0.1768707 0.3063491 -0.0000000), wk = 0.0026178 k( 94) = ( 0.1700680 0.2945665 -0.0000000), wk = 0.0026178 k( 95) = ( 0.1632653 0.2827838 -0.0000000), wk = 0.0026178 k( 96) = ( 0.1564626 0.2710012 -0.0000000), wk = 0.0026178 k( 97) = ( 0.1496599 0.2592185 -0.0000000), wk = 0.0026178 k( 98) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0026178 k( 99) = ( 0.1360544 0.2356532 -0.0000000), wk = 0.0026178 k( 100) = ( 0.1292517 0.2238705 -0.0000000), wk = 0.0026178 k( 101) = ( 0.1224490 0.2120879 -0.0000000), wk = 0.0026178 k( 102) = ( 0.1156463 0.2003052 -0.0000000), wk = 0.0026178 k( 103) = ( 0.1088435 0.1885225 -0.0000000), wk = 0.0026178 k( 104) = ( 0.1020408 0.1767399 -0.0000000), wk = 0.0026178 k( 105) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0026178 k( 106) = ( 0.0884354 0.1531746 -0.0000000), wk = 0.0026178 k( 107) = ( 0.0816327 0.1413919 -0.0000000), wk = 0.0026178 k( 108) = ( 0.0748299 0.1296092 -0.0000000), wk = 0.0026178 k( 109) = ( 0.0680272 0.1178266 -0.0000000), wk = 0.0026178 k( 110) = ( 0.0612245 0.1060439 -0.0000000), wk = 0.0026178 k( 111) = ( 0.0544218 0.0942613 -0.0000000), wk = 0.0026178 k( 112) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0026178 k( 113) = ( 0.0408163 0.0706960 -0.0000000), wk = 0.0026178 k( 114) = ( 0.0340136 0.0589133 -0.0000000), wk = 0.0026178 k( 115) = ( 0.0272109 0.0471306 -0.0000000), wk = 0.0026178 k( 116) = ( 0.0204082 0.0353480 -0.0000000), wk = 0.0026178 k( 117) = ( 0.0136054 0.0235653 -0.0000000), wk = 0.0026178 k( 118) = ( 0.0068027 0.0117827 -0.0000000), wk = 0.0026178 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 121) = ( 0.0000000 0.0000000 0.0136250), wk = 0.0026178 k( 122) = ( 0.0000000 0.0000000 0.0272499), wk = 0.0026178 k( 123) = ( 0.0000000 0.0000000 0.0408749), wk = 0.0026178 k( 124) = ( 0.0000000 0.0000000 0.0544999), wk = 0.0026178 k( 125) = ( 0.0000000 0.0000000 0.0681248), wk = 0.0026178 k( 126) = ( 0.0000000 0.0000000 0.0817498), wk = 0.0026178 k( 127) = ( 0.0000000 0.0000000 0.0953748), wk = 0.0026178 k( 128) = ( 0.0000000 0.0000000 0.1089997), wk = 0.0026178 k( 129) = ( 0.0000000 0.0000000 0.1226247), wk = 0.0026178 k( 130) = ( 0.0000000 0.0000000 0.1362496), wk = 0.0026178 k( 131) = ( 0.0000000 0.0000000 0.1498746), wk = 0.0026178 k( 132) = ( 0.0000000 0.0000000 0.1634996), wk = 0.0026178 k( 133) = ( 0.0000000 0.0000000 0.1771245), wk = 0.0026178 k( 134) = ( 0.0000000 0.0000000 0.1907495), wk = 0.0026178 k( 135) = ( 0.0000000 0.0000000 0.2043745), wk = 0.0026178 k( 136) = ( 0.0000000 0.0000000 0.2179994), wk = 0.0026178 k( 137) = ( 0.0000000 0.0000000 0.2316244), wk = 0.0026178 k( 138) = ( 0.0000000 0.0000000 0.2452494), wk = 0.0026178 k( 139) = ( 0.0000000 0.0000000 0.2588743), wk = 0.0026178 k( 140) = ( 0.0000000 0.0000000 0.2724993), wk = 0.0026178 k( 141) = ( 0.0000000 0.0000000 0.2861243), wk = 0.0026178 k( 142) = ( 0.0000000 0.0000000 0.2997492), wk = 0.0026178 k( 143) = ( 0.0000000 0.0000000 0.3133742), wk = 0.0026178 k( 144) = ( 0.0000000 0.0000000 0.3269991), wk = 0.0026178 k( 145) = ( 0.0000000 0.0000000 0.3406241), wk = 0.0026178 k( 146) = ( 0.0000000 0.0000000 0.3542491), wk = 0.0026178 k( 147) = ( 0.0000000 0.0000000 0.3678740), wk = 0.0026178 k( 148) = ( 0.0000000 0.0000000 0.3814990), wk = 0.0026178 k( 149) = ( 0.0000000 0.0000000 0.3951240), wk = 0.0026178 k( 150) = ( 0.0000000 0.0000000 0.4087489), wk = 0.0026178 k( 151) = ( 0.0000000 0.0000000 0.4223739), wk = 0.0026178 k( 152) = ( 0.0000000 0.0000000 0.4359988), wk = 0.0026178 k( 153) = ( 0.0000000 0.0000000 0.4496238), wk = 0.0026178 k( 154) = ( 0.0000000 0.0000000 0.4632488), wk = 0.0026178 k( 155) = ( 0.0000000 0.0000000 0.4768737), wk = 0.0026178 k( 156) = ( 0.0000000 0.0000000 0.4904987), wk = 0.0026178 k( 157) = ( 0.0000000 0.0000000 0.5041237), wk = 0.0026178 k( 158) = ( 0.0000000 0.0000000 0.5177486), wk = 0.0026178 k( 159) = ( 0.0000000 0.0000000 0.5313736), wk = 0.0026178 k( 160) = ( 0.0000000 0.0000000 0.5449986), wk = 0.0026178 k( 161) = ( 0.0000000 0.0000000 0.5586235), wk = 0.0026178 k( 162) = ( 0.0000000 0.0000000 0.5722485), wk = 0.0026178 k( 163) = ( 0.0000000 0.0000000 0.5858735), wk = 0.0026178 k( 164) = ( 0.0000000 0.0000000 0.5994984), wk = 0.0026178 k( 165) = ( 0.0000000 0.0000000 0.6131234), wk = 0.0026178 k( 166) = ( 0.0000000 0.0000000 0.6267483), wk = 0.0026178 k( 167) = ( 0.0000000 0.0000000 0.6403733), wk = 0.0026178 k( 168) = ( 0.0000000 0.0000000 0.6403733), wk = 0.0026178 k( 169) = ( 0.0119048 0.0068732 0.6403733), wk = 0.0026178 k( 170) = ( 0.0238095 0.0137464 0.6403733), wk = 0.0026178 k( 171) = ( 0.0357143 0.0206197 0.6403733), wk = 0.0026178 k( 172) = ( 0.0476191 0.0274929 0.6403733), wk = 0.0026178 k( 173) = ( 0.0595238 0.0343661 0.6403733), wk = 0.0026178 k( 174) = ( 0.0714286 0.0412393 0.6403733), wk = 0.0026178 k( 175) = ( 0.0833333 0.0481125 0.6403733), wk = 0.0026178 k( 176) = ( 0.0952381 0.0549857 0.6403733), wk = 0.0026178 k( 177) = ( 0.1071429 0.0618590 0.6403733), wk = 0.0026178 k( 178) = ( 0.1190476 0.0687322 0.6403733), wk = 0.0026178 k( 179) = ( 0.1309524 0.0756054 0.6403733), wk = 0.0026178 k( 180) = ( 0.1428571 0.0824786 0.6403733), wk = 0.0026178 k( 181) = ( 0.1547619 0.0893518 0.6403733), wk = 0.0026178 k( 182) = ( 0.1666667 0.0962250 0.6403733), wk = 0.0026178 k( 183) = ( 0.1785714 0.1030983 0.6403733), wk = 0.0026178 k( 184) = ( 0.1904762 0.1099715 0.6403733), wk = 0.0026178 k( 185) = ( 0.2023810 0.1168447 0.6403733), wk = 0.0026178 k( 186) = ( 0.2142857 0.1237179 0.6403733), wk = 0.0026178 k( 187) = ( 0.2261905 0.1305911 0.6403733), wk = 0.0026178 k( 188) = ( 0.2380952 0.1374644 0.6403733), wk = 0.0026178 k( 189) = ( 0.2500000 0.1443376 0.6403733), wk = 0.0026178 k( 190) = ( 0.2619048 0.1512108 0.6403733), wk = 0.0026178 k( 191) = ( 0.2738095 0.1580840 0.6403733), wk = 0.0026178 k( 192) = ( 0.2857143 0.1649572 0.6403733), wk = 0.0026178 k( 193) = ( 0.2976190 0.1718304 0.6403733), wk = 0.0026178 k( 194) = ( 0.3095238 0.1787037 0.6403733), wk = 0.0026178 k( 195) = ( 0.3214286 0.1855769 0.6403733), wk = 0.0026178 k( 196) = ( 0.3333333 0.1924501 0.6403733), wk = 0.0026178 k( 197) = ( 0.3452381 0.1993233 0.6403733), wk = 0.0026178 k( 198) = ( 0.3571429 0.2061965 0.6403733), wk = 0.0026178 k( 199) = ( 0.3690476 0.2130697 0.6403733), wk = 0.0026178 k( 200) = ( 0.3809524 0.2199430 0.6403733), wk = 0.0026178 k( 201) = ( 0.3928571 0.2268162 0.6403733), wk = 0.0026178 k( 202) = ( 0.4047619 0.2336894 0.6403733), wk = 0.0026178 k( 203) = ( 0.4166667 0.2405626 0.6403733), wk = 0.0026178 k( 204) = ( 0.4285714 0.2474358 0.6403733), wk = 0.0026178 k( 205) = ( 0.4404762 0.2543090 0.6403733), wk = 0.0026178 k( 206) = ( 0.4523810 0.2611823 0.6403733), wk = 0.0026178 k( 207) = ( 0.4642857 0.2680555 0.6403733), wk = 0.0026178 k( 208) = ( 0.4761905 0.2749287 0.6403733), wk = 0.0026178 k( 209) = ( 0.4880952 0.2818019 0.6403733), wk = 0.0026178 k( 210) = ( 0.5000000 0.2886751 0.6403733), wk = 0.0026178 k( 211) = ( 0.5000000 0.2886751 0.6403733), wk = 0.0026178 k( 212) = ( 0.4933333 0.3002221 0.6403733), wk = 0.0026178 k( 213) = ( 0.4866667 0.3117692 0.6403733), wk = 0.0026178 k( 214) = ( 0.4800000 0.3233162 0.6403733), wk = 0.0026178 k( 215) = ( 0.4733333 0.3348632 0.6403733), wk = 0.0026178 k( 216) = ( 0.4666667 0.3464102 0.6403733), wk = 0.0026178 k( 217) = ( 0.4600000 0.3579572 0.6403733), wk = 0.0026178 k( 218) = ( 0.4533333 0.3695042 0.6403733), wk = 0.0026178 k( 219) = ( 0.4466667 0.3810512 0.6403733), wk = 0.0026178 k( 220) = ( 0.4400000 0.3925982 0.6403733), wk = 0.0026178 k( 221) = ( 0.4333333 0.4041452 0.6403733), wk = 0.0026178 k( 222) = ( 0.4266667 0.4156922 0.6403733), wk = 0.0026178 k( 223) = ( 0.4200000 0.4272392 0.6403733), wk = 0.0026178 k( 224) = ( 0.4133333 0.4387862 0.6403733), wk = 0.0026178 k( 225) = ( 0.4066667 0.4503332 0.6403733), wk = 0.0026178 k( 226) = ( 0.4000000 0.4618802 0.6403733), wk = 0.0026178 k( 227) = ( 0.3933333 0.4734272 0.6403733), wk = 0.0026178 k( 228) = ( 0.3866667 0.4849742 0.6403733), wk = 0.0026178 k( 229) = ( 0.3800000 0.4965212 0.6403733), wk = 0.0026178 k( 230) = ( 0.3733333 0.5080682 0.6403733), wk = 0.0026178 k( 231) = ( 0.3666667 0.5196152 0.6403733), wk = 0.0026178 k( 232) = ( 0.3600000 0.5311622 0.6403733), wk = 0.0026178 k( 233) = ( 0.3533333 0.5427092 0.6403733), wk = 0.0026178 k( 234) = ( 0.3466667 0.5542563 0.6403733), wk = 0.0026178 k( 235) = ( 0.3400000 0.5658033 0.6403733), wk = 0.0026178 k( 236) = ( 0.3333333 0.5773503 0.6403733), wk = 0.0026178 k( 237) = ( 0.3333333 0.5773503 0.6403733), wk = 0.0026178 k( 238) = ( 0.3265306 0.5655676 0.6403733), wk = 0.0026178 k( 239) = ( 0.3197279 0.5537850 0.6403733), wk = 0.0026178 k( 240) = ( 0.3129252 0.5420023 0.6403733), wk = 0.0026178 k( 241) = ( 0.3061224 0.5302196 0.6403733), wk = 0.0026178 k( 242) = ( 0.2993197 0.5184370 0.6403733), wk = 0.0026178 k( 243) = ( 0.2925170 0.5066543 0.6403733), wk = 0.0026178 k( 244) = ( 0.2857143 0.4948717 0.6403733), wk = 0.0026178 k( 245) = ( 0.2789116 0.4830890 0.6403733), wk = 0.0026178 k( 246) = ( 0.2721088 0.4713063 0.6403733), wk = 0.0026178 k( 247) = ( 0.2653061 0.4595237 0.6403733), wk = 0.0026178 k( 248) = ( 0.2585034 0.4477410 0.6403733), wk = 0.0026178 k( 249) = ( 0.2517007 0.4359584 0.6403733), wk = 0.0026178 k( 250) = ( 0.2448980 0.4241757 0.6403733), wk = 0.0026178 k( 251) = ( 0.2380952 0.4123931 0.6403733), wk = 0.0026178 k( 252) = ( 0.2312925 0.4006104 0.6403733), wk = 0.0026178 k( 253) = ( 0.2244898 0.3888277 0.6403733), wk = 0.0026178 k( 254) = ( 0.2176871 0.3770451 0.6403733), wk = 0.0026178 k( 255) = ( 0.2108843 0.3652624 0.6403733), wk = 0.0026178 k( 256) = ( 0.2040816 0.3534798 0.6403733), wk = 0.0026178 k( 257) = ( 0.1972789 0.3416971 0.6403733), wk = 0.0026178 k( 258) = ( 0.1904762 0.3299144 0.6403733), wk = 0.0026178 k( 259) = ( 0.1836735 0.3181318 0.6403733), wk = 0.0026178 k( 260) = ( 0.1768707 0.3063491 0.6403733), wk = 0.0026178 k( 261) = ( 0.1700680 0.2945665 0.6403733), wk = 0.0026178 k( 262) = ( 0.1632653 0.2827838 0.6403733), wk = 0.0026178 k( 263) = ( 0.1564626 0.2710012 0.6403733), wk = 0.0026178 k( 264) = ( 0.1496599 0.2592185 0.6403733), wk = 0.0026178 k( 265) = ( 0.1428571 0.2474358 0.6403733), wk = 0.0026178 k( 266) = ( 0.1360544 0.2356532 0.6403733), wk = 0.0026178 k( 267) = ( 0.1292517 0.2238705 0.6403733), wk = 0.0026178 k( 268) = ( 0.1224490 0.2120879 0.6403733), wk = 0.0026178 k( 269) = ( 0.1156463 0.2003052 0.6403733), wk = 0.0026178 k( 270) = ( 0.1088435 0.1885225 0.6403733), wk = 0.0026178 k( 271) = ( 0.1020408 0.1767399 0.6403733), wk = 0.0026178 k( 272) = ( 0.0952381 0.1649572 0.6403733), wk = 0.0026178 k( 273) = ( 0.0884354 0.1531746 0.6403733), wk = 0.0026178 k( 274) = ( 0.0816327 0.1413919 0.6403733), wk = 0.0026178 k( 275) = ( 0.0748299 0.1296092 0.6403733), wk = 0.0026178 k( 276) = ( 0.0680272 0.1178266 0.6403733), wk = 0.0026178 k( 277) = ( 0.0612245 0.1060439 0.6403733), wk = 0.0026178 k( 278) = ( 0.0544218 0.0942613 0.6403733), wk = 0.0026178 k( 279) = ( 0.0476191 0.0824786 0.6403733), wk = 0.0026178 k( 280) = ( 0.0408163 0.0706960 0.6403733), wk = 0.0026178 k( 281) = ( 0.0340136 0.0589133 0.6403733), wk = 0.0026178 k( 282) = ( 0.0272109 0.0471306 0.6403733), wk = 0.0026178 k( 283) = ( 0.0204082 0.0353480 0.6403733), wk = 0.0026178 k( 284) = ( 0.0136054 0.0235653 0.6403733), wk = 0.0026178 k( 285) = ( 0.0068027 0.0117827 0.6403733), wk = 0.0026178 k( 286) = ( 0.0000000 0.0000000 0.6403733), wk = 0.0026178 k( 287) = ( 0.5000000 0.2886751 0.6403733), wk = 0.0026178 k( 288) = ( 0.5000000 0.2886751 0.6267483), wk = 0.0026178 k( 289) = ( 0.5000000 0.2886751 0.6131234), wk = 0.0026178 k( 290) = ( 0.5000000 0.2886751 0.5994984), wk = 0.0026178 k( 291) = ( 0.5000000 0.2886751 0.5858735), wk = 0.0026178 k( 292) = ( 0.5000000 0.2886751 0.5722485), wk = 0.0026178 k( 293) = ( 0.5000000 0.2886751 0.5586235), wk = 0.0026178 k( 294) = ( 0.5000000 0.2886751 0.5449986), wk = 0.0026178 k( 295) = ( 0.5000000 0.2886751 0.5313736), wk = 0.0026178 k( 296) = ( 0.5000000 0.2886751 0.5177486), wk = 0.0026178 k( 297) = ( 0.5000000 0.2886751 0.5041237), wk = 0.0026178 k( 298) = ( 0.5000000 0.2886751 0.4904987), wk = 0.0026178 k( 299) = ( 0.5000000 0.2886751 0.4768737), wk = 0.0026178 k( 300) = ( 0.5000000 0.2886751 0.4632488), wk = 0.0026178 k( 301) = ( 0.5000000 0.2886751 0.4496238), wk = 0.0026178 k( 302) = ( 0.5000000 0.2886751 0.4359988), wk = 0.0026178 k( 303) = ( 0.5000000 0.2886751 0.4223739), wk = 0.0026178 k( 304) = ( 0.5000000 0.2886751 0.4087489), wk = 0.0026178 k( 305) = ( 0.5000000 0.2886751 0.3951240), wk = 0.0026178 k( 306) = ( 0.5000000 0.2886751 0.3814990), wk = 0.0026178 k( 307) = ( 0.5000000 0.2886751 0.3678740), wk = 0.0026178 k( 308) = ( 0.5000000 0.2886751 0.3542491), wk = 0.0026178 k( 309) = ( 0.5000000 0.2886751 0.3406241), wk = 0.0026178 k( 310) = ( 0.5000000 0.2886751 0.3269991), wk = 0.0026178 k( 311) = ( 0.5000000 0.2886751 0.3133742), wk = 0.0026178 k( 312) = ( 0.5000000 0.2886751 0.2997492), wk = 0.0026178 k( 313) = ( 0.5000000 0.2886751 0.2861243), wk = 0.0026178 k( 314) = ( 0.5000000 0.2886751 0.2724993), wk = 0.0026178 k( 315) = ( 0.5000000 0.2886751 0.2588743), wk = 0.0026178 k( 316) = ( 0.5000000 0.2886751 0.2452494), wk = 0.0026178 k( 317) = ( 0.5000000 0.2886751 0.2316244), wk = 0.0026178 k( 318) = ( 0.5000000 0.2886751 0.2179994), wk = 0.0026178 k( 319) = ( 0.5000000 0.2886751 0.2043745), wk = 0.0026178 k( 320) = ( 0.5000000 0.2886751 0.1907495), wk = 0.0026178 k( 321) = ( 0.5000000 0.2886751 0.1771245), wk = 0.0026178 k( 322) = ( 0.5000000 0.2886751 0.1634996), wk = 0.0026178 k( 323) = ( 0.5000000 0.2886751 0.1498746), wk = 0.0026178 k( 324) = ( 0.5000000 0.2886751 0.1362496), wk = 0.0026178 k( 325) = ( 0.5000000 0.2886751 0.1226247), wk = 0.0026178 k( 326) = ( 0.5000000 0.2886751 0.1089997), wk = 0.0026178 k( 327) = ( 0.5000000 0.2886751 0.0953748), wk = 0.0026178 k( 328) = ( 0.5000000 0.2886751 0.0817498), wk = 0.0026178 k( 329) = ( 0.5000000 0.2886751 0.0681248), wk = 0.0026178 k( 330) = ( 0.5000000 0.2886751 0.0544999), wk = 0.0026178 k( 331) = ( 0.5000000 0.2886751 0.0408749), wk = 0.0026178 k( 332) = ( 0.5000000 0.2886751 0.0272499), wk = 0.0026178 k( 333) = ( 0.5000000 0.2886751 0.0136250), wk = 0.0026178 k( 334) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0026178 k( 335) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0026178 k( 336) = ( 0.3333333 0.5773503 0.0136250), wk = 0.0026178 k( 337) = ( 0.3333333 0.5773503 0.0272499), wk = 0.0026178 k( 338) = ( 0.3333333 0.5773503 0.0408749), wk = 0.0026178 k( 339) = ( 0.3333333 0.5773503 0.0544999), wk = 0.0026178 k( 340) = ( 0.3333333 0.5773503 0.0681248), wk = 0.0026178 k( 341) = ( 0.3333333 0.5773503 0.0817498), wk = 0.0026178 k( 342) = ( 0.3333333 0.5773503 0.0953748), wk = 0.0026178 k( 343) = ( 0.3333333 0.5773503 0.1089997), wk = 0.0026178 k( 344) = ( 0.3333333 0.5773503 0.1226247), wk = 0.0026178 k( 345) = ( 0.3333333 0.5773503 0.1362496), wk = 0.0026178 k( 346) = ( 0.3333333 0.5773503 0.1498746), wk = 0.0026178 k( 347) = ( 0.3333333 0.5773503 0.1634996), wk = 0.0026178 k( 348) = ( 0.3333333 0.5773503 0.1771245), wk = 0.0026178 k( 349) = ( 0.3333333 0.5773503 0.1907495), wk = 0.0026178 k( 350) = ( 0.3333333 0.5773503 0.2043745), wk = 0.0026178 k( 351) = ( 0.3333333 0.5773503 0.2179994), wk = 0.0026178 k( 352) = ( 0.3333333 0.5773503 0.2316244), wk = 0.0026178 k( 353) = ( 0.3333333 0.5773503 0.2452494), wk = 0.0026178 k( 354) = ( 0.3333333 0.5773503 0.2588743), wk = 0.0026178 k( 355) = ( 0.3333333 0.5773503 0.2724993), wk = 0.0026178 k( 356) = ( 0.3333333 0.5773503 0.2861243), wk = 0.0026178 k( 357) = ( 0.3333333 0.5773503 0.2997492), wk = 0.0026178 k( 358) = ( 0.3333333 0.5773503 0.3133742), wk = 0.0026178 k( 359) = ( 0.3333333 0.5773503 0.3269991), wk = 0.0026178 k( 360) = ( 0.3333333 0.5773503 0.3406241), wk = 0.0026178 k( 361) = ( 0.3333333 0.5773503 0.3542491), wk = 0.0026178 k( 362) = ( 0.3333333 0.5773503 0.3678740), wk = 0.0026178 k( 363) = ( 0.3333333 0.5773503 0.3814990), wk = 0.0026178 k( 364) = ( 0.3333333 0.5773503 0.3951240), wk = 0.0026178 k( 365) = ( 0.3333333 0.5773503 0.4087489), wk = 0.0026178 k( 366) = ( 0.3333333 0.5773503 0.4223739), wk = 0.0026178 k( 367) = ( 0.3333333 0.5773503 0.4359988), wk = 0.0026178 k( 368) = ( 0.3333333 0.5773503 0.4496238), wk = 0.0026178 k( 369) = ( 0.3333333 0.5773503 0.4632488), wk = 0.0026178 k( 370) = ( 0.3333333 0.5773503 0.4768737), wk = 0.0026178 k( 371) = ( 0.3333333 0.5773503 0.4904987), wk = 0.0026178 k( 372) = ( 0.3333333 0.5773503 0.5041237), wk = 0.0026178 k( 373) = ( 0.3333333 0.5773503 0.5177486), wk = 0.0026178 k( 374) = ( 0.3333333 0.5773503 0.5313736), wk = 0.0026178 k( 375) = ( 0.3333333 0.5773503 0.5449986), wk = 0.0026178 k( 376) = ( 0.3333333 0.5773503 0.5586235), wk = 0.0026178 k( 377) = ( 0.3333333 0.5773503 0.5722485), wk = 0.0026178 k( 378) = ( 0.3333333 0.5773503 0.5858735), wk = 0.0026178 k( 379) = ( 0.3333333 0.5773503 0.5994984), wk = 0.0026178 k( 380) = ( 0.3333333 0.5773503 0.6131234), wk = 0.0026178 k( 381) = ( 0.3333333 0.5773503 0.6267483), wk = 0.0026178 k( 382) = ( 0.3333333 0.5773503 0.6403733), wk = 0.0026178 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 2) = ( 0.0119048 -0.0000000 -0.0000000), wk = 0.0026178 k( 3) = ( 0.0238095 -0.0000000 -0.0000000), wk = 0.0026178 k( 4) = ( 0.0357143 -0.0000000 -0.0000000), wk = 0.0026178 k( 5) = ( 0.0476191 -0.0000000 0.0000000), wk = 0.0026178 k( 6) = ( 0.0595238 -0.0000000 -0.0000000), wk = 0.0026178 k( 7) = ( 0.0714286 -0.0000000 -0.0000000), wk = 0.0026178 k( 8) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0026178 k( 9) = ( 0.0952381 -0.0000000 0.0000000), wk = 0.0026178 k( 10) = ( 0.1071429 -0.0000000 0.0000000), wk = 0.0026178 k( 11) = ( 0.1190476 -0.0000000 -0.0000000), wk = 0.0026178 k( 12) = ( 0.1309524 -0.0000000 -0.0000000), wk = 0.0026178 k( 13) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0026178 k( 14) = ( 0.1547619 -0.0000000 -0.0000000), wk = 0.0026178 k( 15) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0026178 k( 16) = ( 0.1785714 -0.0000000 -0.0000000), wk = 0.0026178 k( 17) = ( 0.1904762 -0.0000000 -0.0000000), wk = 0.0026178 k( 18) = ( 0.2023810 -0.0000000 0.0000000), wk = 0.0026178 k( 19) = ( 0.2142857 -0.0000000 -0.0000000), wk = 0.0026178 k( 20) = ( 0.2261905 -0.0000000 -0.0000000), wk = 0.0026178 k( 21) = ( 0.2380952 -0.0000000 -0.0000000), wk = 0.0026178 k( 22) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0026178 k( 23) = ( 0.2619048 -0.0000000 -0.0000000), wk = 0.0026178 k( 24) = ( 0.2738095 -0.0000000 -0.0000000), wk = 0.0026178 k( 25) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0026178 k( 26) = ( 0.2976190 -0.0000000 -0.0000000), wk = 0.0026178 k( 27) = ( 0.3095238 -0.0000000 0.0000000), wk = 0.0026178 k( 28) = ( 0.3214286 -0.0000000 0.0000000), wk = 0.0026178 k( 29) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0026178 k( 30) = ( 0.3452381 -0.0000000 -0.0000000), wk = 0.0026178 k( 31) = ( 0.3571429 -0.0000000 -0.0000000), wk = 0.0026178 k( 32) = ( 0.3690476 0.0000000 -0.0000000), wk = 0.0026178 k( 33) = ( 0.3809524 -0.0000000 -0.0000000), wk = 0.0026178 k( 34) = ( 0.3928571 -0.0000000 -0.0000000), wk = 0.0026178 k( 35) = ( 0.4047619 -0.0000000 0.0000000), wk = 0.0026178 k( 36) = ( 0.4166667 -0.0000000 -0.0000000), wk = 0.0026178 k( 37) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0026178 k( 38) = ( 0.4404762 -0.0000000 -0.0000000), wk = 0.0026178 k( 39) = ( 0.4523810 -0.0000000 0.0000000), wk = 0.0026178 k( 40) = ( 0.4642857 -0.0000000 0.0000000), wk = 0.0026178 k( 41) = ( 0.4761905 -0.0000000 -0.0000000), wk = 0.0026178 k( 42) = ( 0.4880952 -0.0000000 -0.0000000), wk = 0.0026178 k( 43) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0026178 k( 44) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0026178 k( 45) = ( 0.4933333 0.0133333 -0.0000000), wk = 0.0026178 k( 46) = ( 0.4866667 0.0266667 -0.0000000), wk = 0.0026178 k( 47) = ( 0.4800000 0.0400000 -0.0000000), wk = 0.0026178 k( 48) = ( 0.4733333 0.0533333 0.0000000), wk = 0.0026178 k( 49) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0026178 k( 50) = ( 0.4600000 0.0800000 -0.0000000), wk = 0.0026178 k( 51) = ( 0.4533333 0.0933333 -0.0000000), wk = 0.0026178 k( 52) = ( 0.4466667 0.1066667 -0.0000000), wk = 0.0026178 k( 53) = ( 0.4400000 0.1200000 -0.0000000), wk = 0.0026178 k( 54) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0026178 k( 55) = ( 0.4266667 0.1466667 -0.0000000), wk = 0.0026178 k( 56) = ( 0.4200000 0.1600000 -0.0000000), wk = 0.0026178 k( 57) = ( 0.4133333 0.1733333 -0.0000000), wk = 0.0026178 k( 58) = ( 0.4066667 0.1866667 -0.0000000), wk = 0.0026178 k( 59) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0026178 k( 60) = ( 0.3933333 0.2133333 0.0000000), wk = 0.0026178 k( 61) = ( 0.3866667 0.2266667 -0.0000000), wk = 0.0026178 k( 62) = ( 0.3800000 0.2400000 -0.0000000), wk = 0.0026178 k( 63) = ( 0.3733333 0.2533333 -0.0000000), wk = 0.0026178 k( 64) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0026178 k( 65) = ( 0.3600000 0.2800000 -0.0000000), wk = 0.0026178 k( 66) = ( 0.3533333 0.2933333 0.0000000), wk = 0.0026178 k( 67) = ( 0.3466667 0.3066667 -0.0000000), wk = 0.0026178 k( 68) = ( 0.3400000 0.3200000 -0.0000000), wk = 0.0026178 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0026178 k( 70) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0026178 k( 71) = ( 0.3265306 0.3265306 -0.0000000), wk = 0.0026178 k( 72) = ( 0.3197279 0.3197279 -0.0000000), wk = 0.0026178 k( 73) = ( 0.3129252 0.3129252 -0.0000000), wk = 0.0026178 k( 74) = ( 0.3061224 0.3061224 -0.0000000), wk = 0.0026178 k( 75) = ( 0.2993197 0.2993197 0.0000000), wk = 0.0026178 k( 76) = ( 0.2925170 0.2925170 -0.0000000), wk = 0.0026178 k( 77) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0026178 k( 78) = ( 0.2789116 0.2789116 0.0000000), wk = 0.0026178 k( 79) = ( 0.2721088 0.2721088 -0.0000000), wk = 0.0026178 k( 80) = ( 0.2653061 0.2653061 -0.0000000), wk = 0.0026178 k( 81) = ( 0.2585034 0.2585034 -0.0000000), wk = 0.0026178 k( 82) = ( 0.2517007 0.2517007 -0.0000000), wk = 0.0026178 k( 83) = ( 0.2448980 0.2448980 -0.0000000), wk = 0.0026178 k( 84) = ( 0.2380952 0.2380952 -0.0000000), wk = 0.0026178 k( 85) = ( 0.2312925 0.2312925 -0.0000000), wk = 0.0026178 k( 86) = ( 0.2244898 0.2244898 -0.0000000), wk = 0.0026178 k( 87) = ( 0.2176871 0.2176871 -0.0000000), wk = 0.0026178 k( 88) = ( 0.2108843 0.2108843 -0.0000000), wk = 0.0026178 k( 89) = ( 0.2040816 0.2040816 -0.0000000), wk = 0.0026178 k( 90) = ( 0.1972789 0.1972789 -0.0000000), wk = 0.0026178 k( 91) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0026178 k( 92) = ( 0.1836735 0.1836735 -0.0000000), wk = 0.0026178 k( 93) = ( 0.1768707 0.1768707 -0.0000000), wk = 0.0026178 k( 94) = ( 0.1700680 0.1700680 -0.0000000), wk = 0.0026178 k( 95) = ( 0.1632653 0.1632653 -0.0000000), wk = 0.0026178 k( 96) = ( 0.1564626 0.1564626 -0.0000000), wk = 0.0026178 k( 97) = ( 0.1496599 0.1496599 -0.0000000), wk = 0.0026178 k( 98) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0026178 k( 99) = ( 0.1360544 0.1360544 -0.0000000), wk = 0.0026178 k( 100) = ( 0.1292517 0.1292517 -0.0000000), wk = 0.0026178 k( 101) = ( 0.1224490 0.1224490 -0.0000000), wk = 0.0026178 k( 102) = ( 0.1156463 0.1156463 -0.0000000), wk = 0.0026178 k( 103) = ( 0.1088435 0.1088435 -0.0000000), wk = 0.0026178 k( 104) = ( 0.1020408 0.1020408 -0.0000000), wk = 0.0026178 k( 105) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0026178 k( 106) = ( 0.0884354 0.0884354 -0.0000000), wk = 0.0026178 k( 107) = ( 0.0816327 0.0816327 0.0000000), wk = 0.0026178 k( 108) = ( 0.0748299 0.0748299 -0.0000000), wk = 0.0026178 k( 109) = ( 0.0680272 0.0680272 -0.0000000), wk = 0.0026178 k( 110) = ( 0.0612245 0.0612245 -0.0000000), wk = 0.0026178 k( 111) = ( 0.0544218 0.0544218 -0.0000000), wk = 0.0026178 k( 112) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0026178 k( 113) = ( 0.0408163 0.0408163 -0.0000000), wk = 0.0026178 k( 114) = ( 0.0340136 0.0340136 -0.0000000), wk = 0.0026178 k( 115) = ( 0.0272109 0.0272109 -0.0000000), wk = 0.0026178 k( 116) = ( 0.0204082 0.0204082 0.0000000), wk = 0.0026178 k( 117) = ( 0.0136054 0.0136054 -0.0000000), wk = 0.0026178 k( 118) = ( 0.0068027 0.0068027 -0.0000000), wk = 0.0026178 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026178 k( 121) = ( 0.0000000 0.0000000 0.0106383), wk = 0.0026178 k( 122) = ( 0.0000000 0.0000000 0.0212766), wk = 0.0026178 k( 123) = ( 0.0000000 0.0000000 0.0319149), wk = 0.0026178 k( 124) = ( 0.0000000 0.0000000 0.0425532), wk = 0.0026178 k( 125) = ( 0.0000000 0.0000000 0.0531915), wk = 0.0026178 k( 126) = ( 0.0000000 0.0000000 0.0638298), wk = 0.0026178 k( 127) = ( 0.0000000 0.0000000 0.0744681), wk = 0.0026178 k( 128) = ( 0.0000000 0.0000000 0.0851064), wk = 0.0026178 k( 129) = ( 0.0000000 0.0000000 0.0957447), wk = 0.0026178 k( 130) = ( 0.0000000 0.0000000 0.1063830), wk = 0.0026178 k( 131) = ( 0.0000000 0.0000000 0.1170213), wk = 0.0026178 k( 132) = ( 0.0000000 0.0000000 0.1276596), wk = 0.0026178 k( 133) = ( 0.0000000 0.0000000 0.1382979), wk = 0.0026178 k( 134) = ( 0.0000000 0.0000000 0.1489362), wk = 0.0026178 k( 135) = ( 0.0000000 0.0000000 0.1595745), wk = 0.0026178 k( 136) = ( 0.0000000 0.0000000 0.1702128), wk = 0.0026178 k( 137) = ( 0.0000000 0.0000000 0.1808511), wk = 0.0026178 k( 138) = ( 0.0000000 0.0000000 0.1914894), wk = 0.0026178 k( 139) = ( 0.0000000 0.0000000 0.2021277), wk = 0.0026178 k( 140) = ( 0.0000000 0.0000000 0.2127660), wk = 0.0026178 k( 141) = ( 0.0000000 0.0000000 0.2234043), wk = 0.0026178 k( 142) = ( 0.0000000 0.0000000 0.2340425), wk = 0.0026178 k( 143) = ( 0.0000000 0.0000000 0.2446808), wk = 0.0026178 k( 144) = ( 0.0000000 0.0000000 0.2553191), wk = 0.0026178 k( 145) = ( 0.0000000 0.0000000 0.2659574), wk = 0.0026178 k( 146) = ( 0.0000000 0.0000000 0.2765957), wk = 0.0026178 k( 147) = ( 0.0000000 0.0000000 0.2872340), wk = 0.0026178 k( 148) = ( 0.0000000 0.0000000 0.2978723), wk = 0.0026178 k( 149) = ( 0.0000000 0.0000000 0.3085106), wk = 0.0026178 k( 150) = ( 0.0000000 0.0000000 0.3191489), wk = 0.0026178 k( 151) = ( 0.0000000 0.0000000 0.3297872), wk = 0.0026178 k( 152) = ( 0.0000000 0.0000000 0.3404255), wk = 0.0026178 k( 153) = ( 0.0000000 0.0000000 0.3510638), wk = 0.0026178 k( 154) = ( 0.0000000 0.0000000 0.3617021), wk = 0.0026178 k( 155) = ( 0.0000000 0.0000000 0.3723404), wk = 0.0026178 k( 156) = ( 0.0000000 0.0000000 0.3829787), wk = 0.0026178 k( 157) = ( 0.0000000 0.0000000 0.3936170), wk = 0.0026178 k( 158) = ( 0.0000000 0.0000000 0.4042553), wk = 0.0026178 k( 159) = ( 0.0000000 0.0000000 0.4148936), wk = 0.0026178 k( 160) = ( 0.0000000 0.0000000 0.4255319), wk = 0.0026178 k( 161) = ( 0.0000000 0.0000000 0.4361702), wk = 0.0026178 k( 162) = ( 0.0000000 0.0000000 0.4468085), wk = 0.0026178 k( 163) = ( 0.0000000 0.0000000 0.4574468), wk = 0.0026178 k( 164) = ( 0.0000000 0.0000000 0.4680851), wk = 0.0026178 k( 165) = ( 0.0000000 0.0000000 0.4787234), wk = 0.0026178 k( 166) = ( 0.0000000 0.0000000 0.4893617), wk = 0.0026178 k( 167) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026178 k( 168) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026178 k( 169) = ( 0.0119048 -0.0000000 0.5000000), wk = 0.0026178 k( 170) = ( 0.0238095 -0.0000000 0.5000000), wk = 0.0026178 k( 171) = ( 0.0357143 -0.0000000 0.5000000), wk = 0.0026178 k( 172) = ( 0.0476191 -0.0000000 0.5000000), wk = 0.0026178 k( 173) = ( 0.0595238 -0.0000000 0.5000000), wk = 0.0026178 k( 174) = ( 0.0714286 -0.0000000 0.5000000), wk = 0.0026178 k( 175) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0026178 k( 176) = ( 0.0952381 -0.0000000 0.5000000), wk = 0.0026178 k( 177) = ( 0.1071429 -0.0000000 0.5000000), wk = 0.0026178 k( 178) = ( 0.1190476 -0.0000000 0.5000000), wk = 0.0026178 k( 179) = ( 0.1309524 -0.0000000 0.5000000), wk = 0.0026178 k( 180) = ( 0.1428571 -0.0000000 0.5000000), wk = 0.0026178 k( 181) = ( 0.1547619 -0.0000000 0.5000000), wk = 0.0026178 k( 182) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0026178 k( 183) = ( 0.1785714 -0.0000000 0.5000000), wk = 0.0026178 k( 184) = ( 0.1904762 -0.0000000 0.5000000), wk = 0.0026178 k( 185) = ( 0.2023810 -0.0000000 0.5000000), wk = 0.0026178 k( 186) = ( 0.2142857 -0.0000000 0.5000000), wk = 0.0026178 k( 187) = ( 0.2261905 -0.0000000 0.5000000), wk = 0.0026178 k( 188) = ( 0.2380952 -0.0000000 0.5000000), wk = 0.0026178 k( 189) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0026178 k( 190) = ( 0.2619048 -0.0000000 0.5000000), wk = 0.0026178 k( 191) = ( 0.2738095 -0.0000000 0.5000000), wk = 0.0026178 k( 192) = ( 0.2857143 -0.0000000 0.5000000), wk = 0.0026178 k( 193) = ( 0.2976190 -0.0000000 0.5000000), wk = 0.0026178 k( 194) = ( 0.3095238 -0.0000000 0.5000000), wk = 0.0026178 k( 195) = ( 0.3214286 -0.0000000 0.5000000), wk = 0.0026178 k( 196) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0026178 k( 197) = ( 0.3452381 -0.0000000 0.5000000), wk = 0.0026178 k( 198) = ( 0.3571429 -0.0000000 0.5000000), wk = 0.0026178 k( 199) = ( 0.3690476 0.0000000 0.5000000), wk = 0.0026178 k( 200) = ( 0.3809524 -0.0000000 0.5000000), wk = 0.0026178 k( 201) = ( 0.3928571 -0.0000000 0.5000000), wk = 0.0026178 k( 202) = ( 0.4047619 -0.0000000 0.5000000), wk = 0.0026178 k( 203) = ( 0.4166667 -0.0000000 0.5000000), wk = 0.0026178 k( 204) = ( 0.4285714 -0.0000000 0.5000000), wk = 0.0026178 k( 205) = ( 0.4404762 -0.0000000 0.5000000), wk = 0.0026178 k( 206) = ( 0.4523810 -0.0000000 0.5000000), wk = 0.0026178 k( 207) = ( 0.4642857 -0.0000000 0.5000000), wk = 0.0026178 k( 208) = ( 0.4761905 -0.0000000 0.5000000), wk = 0.0026178 k( 209) = ( 0.4880952 -0.0000000 0.5000000), wk = 0.0026178 k( 210) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0026178 k( 211) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0026178 k( 212) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0026178 k( 213) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0026178 k( 214) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0026178 k( 215) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0026178 k( 216) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0026178 k( 217) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0026178 k( 218) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0026178 k( 219) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0026178 k( 220) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0026178 k( 221) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0026178 k( 222) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0026178 k( 223) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0026178 k( 224) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0026178 k( 225) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0026178 k( 226) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0026178 k( 227) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0026178 k( 228) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0026178 k( 229) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0026178 k( 230) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0026178 k( 231) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0026178 k( 232) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0026178 k( 233) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0026178 k( 234) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0026178 k( 235) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0026178 k( 236) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0026178 k( 237) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0026178 k( 238) = ( 0.3265306 0.3265306 0.5000000), wk = 0.0026178 k( 239) = ( 0.3197279 0.3197279 0.5000000), wk = 0.0026178 k( 240) = ( 0.3129252 0.3129252 0.5000000), wk = 0.0026178 k( 241) = ( 0.3061224 0.3061224 0.5000000), wk = 0.0026178 k( 242) = ( 0.2993197 0.2993197 0.5000000), wk = 0.0026178 k( 243) = ( 0.2925170 0.2925170 0.5000000), wk = 0.0026178 k( 244) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0026178 k( 245) = ( 0.2789116 0.2789116 0.5000000), wk = 0.0026178 k( 246) = ( 0.2721088 0.2721088 0.5000000), wk = 0.0026178 k( 247) = ( 0.2653061 0.2653061 0.5000000), wk = 0.0026178 k( 248) = ( 0.2585034 0.2585034 0.5000000), wk = 0.0026178 k( 249) = ( 0.2517007 0.2517007 0.5000000), wk = 0.0026178 k( 250) = ( 0.2448980 0.2448980 0.5000000), wk = 0.0026178 k( 251) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0026178 k( 252) = ( 0.2312925 0.2312925 0.5000000), wk = 0.0026178 k( 253) = ( 0.2244898 0.2244898 0.5000000), wk = 0.0026178 k( 254) = ( 0.2176871 0.2176871 0.5000000), wk = 0.0026178 k( 255) = ( 0.2108843 0.2108843 0.5000000), wk = 0.0026178 k( 256) = ( 0.2040816 0.2040816 0.5000000), wk = 0.0026178 k( 257) = ( 0.1972789 0.1972789 0.5000000), wk = 0.0026178 k( 258) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0026178 k( 259) = ( 0.1836735 0.1836735 0.5000000), wk = 0.0026178 k( 260) = ( 0.1768707 0.1768707 0.5000000), wk = 0.0026178 k( 261) = ( 0.1700680 0.1700680 0.5000000), wk = 0.0026178 k( 262) = ( 0.1632653 0.1632653 0.5000000), wk = 0.0026178 k( 263) = ( 0.1564626 0.1564626 0.5000000), wk = 0.0026178 k( 264) = ( 0.1496599 0.1496599 0.5000000), wk = 0.0026178 k( 265) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0026178 k( 266) = ( 0.1360544 0.1360544 0.5000000), wk = 0.0026178 k( 267) = ( 0.1292517 0.1292517 0.5000000), wk = 0.0026178 k( 268) = ( 0.1224490 0.1224490 0.5000000), wk = 0.0026178 k( 269) = ( 0.1156463 0.1156463 0.5000000), wk = 0.0026178 k( 270) = ( 0.1088435 0.1088435 0.5000000), wk = 0.0026178 k( 271) = ( 0.1020408 0.1020408 0.5000000), wk = 0.0026178 k( 272) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0026178 k( 273) = ( 0.0884354 0.0884354 0.5000000), wk = 0.0026178 k( 274) = ( 0.0816327 0.0816327 0.5000000), wk = 0.0026178 k( 275) = ( 0.0748299 0.0748299 0.5000000), wk = 0.0026178 k( 276) = ( 0.0680272 0.0680272 0.5000000), wk = 0.0026178 k( 277) = ( 0.0612245 0.0612245 0.5000000), wk = 0.0026178 k( 278) = ( 0.0544218 0.0544218 0.5000000), wk = 0.0026178 k( 279) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0026178 k( 280) = ( 0.0408163 0.0408163 0.5000000), wk = 0.0026178 k( 281) = ( 0.0340136 0.0340136 0.5000000), wk = 0.0026178 k( 282) = ( 0.0272109 0.0272109 0.5000000), wk = 0.0026178 k( 283) = ( 0.0204082 0.0204082 0.5000000), wk = 0.0026178 k( 284) = ( 0.0136054 0.0136054 0.5000000), wk = 0.0026178 k( 285) = ( 0.0068027 0.0068027 0.5000000), wk = 0.0026178 k( 286) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026178 k( 287) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0026178 k( 288) = ( 0.5000000 -0.0000000 0.4893617), wk = 0.0026178 k( 289) = ( 0.5000000 -0.0000000 0.4787234), wk = 0.0026178 k( 290) = ( 0.5000000 -0.0000000 0.4680851), wk = 0.0026178 k( 291) = ( 0.5000000 -0.0000000 0.4574468), wk = 0.0026178 k( 292) = ( 0.5000000 -0.0000000 0.4468085), wk = 0.0026178 k( 293) = ( 0.5000000 -0.0000000 0.4361702), wk = 0.0026178 k( 294) = ( 0.5000000 -0.0000000 0.4255319), wk = 0.0026178 k( 295) = ( 0.5000000 -0.0000000 0.4148936), wk = 0.0026178 k( 296) = ( 0.5000000 -0.0000000 0.4042553), wk = 0.0026178 k( 297) = ( 0.5000000 -0.0000000 0.3936170), wk = 0.0026178 k( 298) = ( 0.5000000 -0.0000000 0.3829787), wk = 0.0026178 k( 299) = ( 0.5000000 -0.0000000 0.3723404), wk = 0.0026178 k( 300) = ( 0.5000000 -0.0000000 0.3617021), wk = 0.0026178 k( 301) = ( 0.5000000 -0.0000000 0.3510638), wk = 0.0026178 k( 302) = ( 0.5000000 -0.0000000 0.3404255), wk = 0.0026178 k( 303) = ( 0.5000000 -0.0000000 0.3297872), wk = 0.0026178 k( 304) = ( 0.5000000 -0.0000000 0.3191489), wk = 0.0026178 k( 305) = ( 0.5000000 -0.0000000 0.3085106), wk = 0.0026178 k( 306) = ( 0.5000000 -0.0000000 0.2978723), wk = 0.0026178 k( 307) = ( 0.5000000 -0.0000000 0.2872340), wk = 0.0026178 k( 308) = ( 0.5000000 -0.0000000 0.2765957), wk = 0.0026178 k( 309) = ( 0.5000000 -0.0000000 0.2659574), wk = 0.0026178 k( 310) = ( 0.5000000 -0.0000000 0.2553191), wk = 0.0026178 k( 311) = ( 0.5000000 -0.0000000 0.2446808), wk = 0.0026178 k( 312) = ( 0.5000000 -0.0000000 0.2340425), wk = 0.0026178 k( 313) = ( 0.5000000 -0.0000000 0.2234043), wk = 0.0026178 k( 314) = ( 0.5000000 -0.0000000 0.2127660), wk = 0.0026178 k( 315) = ( 0.5000000 -0.0000000 0.2021277), wk = 0.0026178 k( 316) = ( 0.5000000 -0.0000000 0.1914894), wk = 0.0026178 k( 317) = ( 0.5000000 -0.0000000 0.1808511), wk = 0.0026178 k( 318) = ( 0.5000000 -0.0000000 0.1702128), wk = 0.0026178 k( 319) = ( 0.5000000 -0.0000000 0.1595745), wk = 0.0026178 k( 320) = ( 0.5000000 -0.0000000 0.1489362), wk = 0.0026178 k( 321) = ( 0.5000000 -0.0000000 0.1382979), wk = 0.0026178 k( 322) = ( 0.5000000 -0.0000000 0.1276596), wk = 0.0026178 k( 323) = ( 0.5000000 -0.0000000 0.1170213), wk = 0.0026178 k( 324) = ( 0.5000000 -0.0000000 0.1063830), wk = 0.0026178 k( 325) = ( 0.5000000 -0.0000000 0.0957447), wk = 0.0026178 k( 326) = ( 0.5000000 -0.0000000 0.0851064), wk = 0.0026178 k( 327) = ( 0.5000000 -0.0000000 0.0744681), wk = 0.0026178 k( 328) = ( 0.5000000 -0.0000000 0.0638298), wk = 0.0026178 k( 329) = ( 0.5000000 -0.0000000 0.0531915), wk = 0.0026178 k( 330) = ( 0.5000000 -0.0000000 0.0425532), wk = 0.0026178 k( 331) = ( 0.5000000 -0.0000000 0.0319149), wk = 0.0026178 k( 332) = ( 0.5000000 -0.0000000 0.0212766), wk = 0.0026178 k( 333) = ( 0.5000000 -0.0000000 0.0106383), wk = 0.0026178 k( 334) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0026178 k( 335) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0026178 k( 336) = ( 0.3333333 0.3333333 0.0106383), wk = 0.0026178 k( 337) = ( 0.3333333 0.3333333 0.0212766), wk = 0.0026178 k( 338) = ( 0.3333333 0.3333333 0.0319149), wk = 0.0026178 k( 339) = ( 0.3333333 0.3333333 0.0425532), wk = 0.0026178 k( 340) = ( 0.3333333 0.3333333 0.0531915), wk = 0.0026178 k( 341) = ( 0.3333333 0.3333333 0.0638298), wk = 0.0026178 k( 342) = ( 0.3333333 0.3333333 0.0744681), wk = 0.0026178 k( 343) = ( 0.3333333 0.3333333 0.0851064), wk = 0.0026178 k( 344) = ( 0.3333333 0.3333333 0.0957447), wk = 0.0026178 k( 345) = ( 0.3333333 0.3333333 0.1063830), wk = 0.0026178 k( 346) = ( 0.3333333 0.3333333 0.1170213), wk = 0.0026178 k( 347) = ( 0.3333333 0.3333333 0.1276596), wk = 0.0026178 k( 348) = ( 0.3333333 0.3333333 0.1382979), wk = 0.0026178 k( 349) = ( 0.3333333 0.3333333 0.1489362), wk = 0.0026178 k( 350) = ( 0.3333333 0.3333333 0.1595745), wk = 0.0026178 k( 351) = ( 0.3333333 0.3333333 0.1702128), wk = 0.0026178 k( 352) = ( 0.3333333 0.3333333 0.1808511), wk = 0.0026178 k( 353) = ( 0.3333333 0.3333333 0.1914894), wk = 0.0026178 k( 354) = ( 0.3333333 0.3333333 0.2021277), wk = 0.0026178 k( 355) = ( 0.3333333 0.3333333 0.2127660), wk = 0.0026178 k( 356) = ( 0.3333333 0.3333333 0.2234043), wk = 0.0026178 k( 357) = ( 0.3333333 0.3333333 0.2340425), wk = 0.0026178 k( 358) = ( 0.3333333 0.3333333 0.2446809), wk = 0.0026178 k( 359) = ( 0.3333333 0.3333333 0.2553191), wk = 0.0026178 k( 360) = ( 0.3333333 0.3333333 0.2659574), wk = 0.0026178 k( 361) = ( 0.3333333 0.3333333 0.2765957), wk = 0.0026178 k( 362) = ( 0.3333333 0.3333333 0.2872340), wk = 0.0026178 k( 363) = ( 0.3333333 0.3333333 0.2978723), wk = 0.0026178 k( 364) = ( 0.3333333 0.3333333 0.3085106), wk = 0.0026178 k( 365) = ( 0.3333333 0.3333333 0.3191489), wk = 0.0026178 k( 366) = ( 0.3333333 0.3333333 0.3297872), wk = 0.0026178 k( 367) = ( 0.3333333 0.3333333 0.3404255), wk = 0.0026178 k( 368) = ( 0.3333333 0.3333333 0.3510638), wk = 0.0026178 k( 369) = ( 0.3333333 0.3333333 0.3617021), wk = 0.0026178 k( 370) = ( 0.3333333 0.3333333 0.3723404), wk = 0.0026178 k( 371) = ( 0.3333333 0.3333333 0.3829787), wk = 0.0026178 k( 372) = ( 0.3333333 0.3333333 0.3936170), wk = 0.0026178 k( 373) = ( 0.3333333 0.3333333 0.4042553), wk = 0.0026178 k( 374) = ( 0.3333333 0.3333333 0.4148936), wk = 0.0026178 k( 375) = ( 0.3333333 0.3333333 0.4255319), wk = 0.0026178 k( 376) = ( 0.3333333 0.3333333 0.4361702), wk = 0.0026178 k( 377) = ( 0.3333333 0.3333333 0.4468085), wk = 0.0026178 k( 378) = ( 0.3333333 0.3333333 0.4574468), wk = 0.0026178 k( 379) = ( 0.3333333 0.3333333 0.4680851), wk = 0.0026178 k( 380) = ( 0.3333333 0.3333333 0.4787234), wk = 0.0026178 k( 381) = ( 0.3333333 0.3333333 0.4893617), wk = 0.0026178 k( 382) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0026178 Dense grid: 163837 G-vectors FFT dimensions: ( 80, 80, 64) Smooth grid: 37183 G-vectors FFT dimensions: ( 48, 48, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 286, 16) NL pseudopotentials 0.06 Mb ( 143, 28) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4551) G-vector shells 0.01 Mb ( 1945) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 286, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 28, 2, 16) The potential is recalculated from file : ./Be.save/charge-density.dat Starting wfc are 20 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.0 secs Computing kpt #: 2 total cpu time spent up to now is 1.2 secs Computing kpt #: 3 total cpu time spent up to now is 1.3 secs Computing kpt #: 4 total cpu time spent up to now is 1.5 secs Computing kpt #: 5 total cpu time spent up to now is 1.6 secs Computing kpt #: 6 total cpu time spent up to now is 1.7 secs Computing kpt #: 7 total cpu time spent up to now is 1.8 secs Computing kpt #: 8 total cpu time spent up to now is 1.9 secs Computing kpt #: 9 total cpu time spent up to now is 2.0 secs Computing kpt #: 10 total cpu time spent up to now is 2.1 secs Computing kpt #: 11 total cpu time spent up to now is 2.1 secs Computing kpt #: 12 total cpu time spent up to now is 2.2 secs Computing kpt #: 13 total cpu time spent up to now is 2.3 secs Computing kpt #: 14 total cpu time spent up to now is 2.4 secs Computing kpt #: 15 total cpu time spent up to now is 2.5 secs Computing kpt #: 16 total cpu time spent up to now is 2.6 secs Computing kpt #: 17 total cpu time spent up to now is 2.7 secs Computing kpt #: 18 total cpu time spent up to now is 2.8 secs Computing kpt #: 19 total cpu time spent up to now is 3.0 secs Computing kpt #: 20 total cpu time spent up to now is 3.1 secs Computing kpt #: 21 total cpu time spent up to now is 3.2 secs Computing kpt #: 22 total cpu time spent up to now is 3.3 secs Computing kpt #: 23 total cpu time spent up to now is 3.5 secs Computing kpt #: 24 total cpu time spent up to now is 3.6 secs Computing kpt #: 25 total cpu time spent up to now is 3.8 secs Computing kpt #: 26 total cpu time spent up to now is 3.9 secs Computing kpt #: 27 total cpu time spent up to now is 4.1 secs Computing kpt #: 28 total cpu time spent up to now is 4.2 secs Computing kpt #: 29 total cpu time spent up to now is 4.4 secs Computing kpt #: 30 total cpu time spent up to now is 4.6 secs Computing kpt #: 31 total cpu time spent up to now is 4.7 secs Computing kpt #: 32 total cpu time spent up to now is 4.8 secs Computing kpt #: 33 total cpu time spent up to now is 4.9 secs Computing kpt #: 34 total cpu time spent up to now is 5.0 secs Computing kpt #: 35 total cpu time spent up to now is 5.1 secs Computing kpt #: 36 total cpu time spent up to now is 5.2 secs Computing kpt #: 37 total cpu time spent up to now is 5.3 secs Computing kpt #: 38 total cpu time spent up to now is 5.4 secs Computing kpt #: 39 total cpu time spent up to now is 5.5 secs Computing kpt #: 40 total cpu time spent up to now is 5.6 secs Computing kpt #: 41 total cpu time spent up to now is 5.7 secs Computing kpt #: 42 total cpu time spent up to now is 5.8 secs Computing kpt #: 43 total cpu time spent up to now is 5.9 secs Computing kpt #: 44 total cpu time spent up to now is 6.0 secs Computing kpt #: 45 total cpu time spent up to now is 6.0 secs Computing kpt #: 46 total cpu time spent up to now is 6.1 secs Computing kpt #: 47 total cpu time spent up to now is 6.2 secs Computing kpt #: 48 total cpu time spent up to now is 6.3 secs Computing kpt #: 49 total cpu time spent up to now is 6.4 secs Computing kpt #: 50 total cpu time spent up to now is 6.5 secs Computing kpt #: 51 total cpu time spent up to now is 6.6 secs Computing kpt #: 52 total cpu time spent up to now is 6.7 secs Computing kpt #: 53 total cpu time spent up to now is 6.7 secs Computing kpt #: 54 total cpu time spent up to now is 6.8 secs Computing kpt #: 55 total cpu time spent up to now is 6.9 secs Computing kpt #: 56 total cpu time spent up to now is 7.0 secs Computing kpt #: 57 total cpu time spent up to now is 7.1 secs Computing kpt #: 58 total cpu time spent up to now is 7.2 secs Computing kpt #: 59 total cpu time spent up to now is 7.3 secs Computing kpt #: 60 total cpu time spent up to now is 7.4 secs Computing kpt #: 61 total cpu time spent up to now is 7.5 secs Computing kpt #: 62 total cpu time spent up to now is 7.6 secs Computing kpt #: 63 total cpu time spent up to now is 7.7 secs Computing kpt #: 64 total cpu time spent up to now is 7.8 secs Computing kpt #: 65 total cpu time spent up to now is 7.9 secs Computing kpt #: 66 total cpu time spent up to now is 8.0 secs Computing kpt #: 67 total cpu time spent up to now is 8.1 secs Computing kpt #: 68 total cpu time spent up to now is 8.2 secs Computing kpt #: 69 total cpu time spent up to now is 8.4 secs Computing kpt #: 70 total cpu time spent up to now is 8.5 secs Computing kpt #: 71 total cpu time spent up to now is 8.6 secs Computing kpt #: 72 total cpu time spent up to now is 8.7 secs Computing kpt #: 73 total cpu time spent up to now is 8.8 secs Computing kpt #: 74 total cpu time spent up to now is 9.0 secs Computing kpt #: 75 total cpu time spent up to now is 9.1 secs Computing kpt #: 76 total cpu time spent up to now is 9.2 secs Computing kpt #: 77 total cpu time spent up to now is 9.3 secs Computing kpt #: 78 total cpu time spent up to now is 9.5 secs Computing kpt #: 79 total cpu time spent up to now is 9.6 secs Computing kpt #: 80 total cpu time spent up to now is 9.7 secs Computing kpt #: 81 total cpu time spent up to now is 9.9 secs Computing kpt #: 82 total cpu time spent up to now is 10.0 secs Computing kpt #: 83 total cpu time spent up to now is 10.1 secs Computing kpt #: 84 total cpu time spent up to now is 10.3 secs Computing kpt #: 85 total cpu time spent up to now is 10.4 secs Computing kpt #: 86 total cpu time spent up to now is 10.5 secs Computing kpt #: 87 total cpu time spent up to now is 10.6 secs Computing kpt #: 88 total cpu time spent up to now is 10.7 secs Computing kpt #: 89 total cpu time spent up to now is 10.8 secs Computing kpt #: 90 total cpu time spent up to now is 10.9 secs Computing kpt #: 91 total cpu time spent up to now is 11.0 secs Computing kpt #: 92 total cpu time spent up to now is 11.1 secs Computing kpt #: 93 total cpu time spent up to now is 11.2 secs Computing kpt #: 94 total cpu time spent up to now is 11.2 secs Computing kpt #: 95 total cpu time spent up to now is 11.3 secs Computing kpt #: 96 total cpu time spent up to now is 11.4 secs Computing kpt #: 97 total cpu time spent up to now is 11.5 secs Computing kpt #: 98 total cpu time spent up to now is 11.6 secs Computing kpt #: 99 total cpu time spent up to now is 11.7 secs Computing kpt #: 100 total cpu time spent up to now is 11.8 secs Computing kpt #: 101 total cpu time spent up to now is 11.9 secs Computing kpt #: 102 total cpu time spent up to now is 12.0 secs Computing kpt #: 103 total cpu time spent up to now is 12.1 secs Computing kpt #: 104 total cpu time spent up to now is 12.2 secs Computing kpt #: 105 total cpu time spent up to now is 12.3 secs Computing kpt #: 106 total cpu time spent up to now is 12.4 secs Computing kpt #: 107 total cpu time spent up to now is 12.4 secs Computing kpt #: 108 total cpu time spent up to now is 12.5 secs Computing kpt #: 109 total cpu time spent up to now is 12.6 secs Computing kpt #: 110 total cpu time spent up to now is 12.7 secs Computing kpt #: 111 total cpu time spent up to now is 12.8 secs Computing kpt #: 112 total cpu time spent up to now is 12.9 secs Computing kpt #: 113 total cpu time spent up to now is 13.0 secs Computing kpt #: 114 total cpu time spent up to now is 13.1 secs Computing kpt #: 115 total cpu time spent up to now is 13.2 secs Computing kpt #: 116 total cpu time spent up to now is 13.3 secs Computing kpt #: 117 total cpu time spent up to now is 13.5 secs Computing kpt #: 118 total cpu time spent up to now is 13.6 secs Computing kpt #: 119 total cpu time spent up to now is 13.7 secs Computing kpt #: 120 total cpu time spent up to now is 13.8 secs Computing kpt #: 121 total cpu time spent up to now is 13.9 secs Computing kpt #: 122 total cpu time spent up to now is 14.0 secs Computing kpt #: 123 total cpu time spent up to now is 14.1 secs Computing kpt #: 124 total cpu time spent up to now is 14.1 secs Computing kpt #: 125 total cpu time spent up to now is 14.2 secs Computing kpt #: 126 total cpu time spent up to now is 14.3 secs Computing kpt #: 127 total cpu time spent up to now is 14.4 secs Computing kpt #: 128 total cpu time spent up to now is 14.5 secs Computing kpt #: 129 total cpu time spent up to now is 14.6 secs Computing kpt #: 130 total cpu time spent up to now is 14.7 secs Computing kpt #: 131 total cpu time spent up to now is 14.8 secs Computing kpt #: 132 total cpu time spent up to now is 14.9 secs Computing kpt #: 133 total cpu time spent up to now is 15.0 secs Computing kpt #: 134 total cpu time spent up to now is 15.1 secs Computing kpt #: 135 total cpu time spent up to now is 15.2 secs Computing kpt #: 136 total cpu time spent up to now is 15.2 secs Computing kpt #: 137 total cpu time spent up to now is 15.3 secs Computing kpt #: 138 total cpu time spent up to now is 15.4 secs Computing kpt #: 139 total cpu time spent up to now is 15.5 secs Computing kpt #: 140 total cpu time spent up to now is 15.6 secs Computing kpt #: 141 total cpu time spent up to now is 15.7 secs Computing kpt #: 142 total cpu time spent up to now is 15.8 secs Computing kpt #: 143 total cpu time spent up to now is 15.9 secs Computing kpt #: 144 total cpu time spent up to now is 16.0 secs Computing kpt #: 145 total cpu time spent up to now is 16.1 secs Computing kpt #: 146 total cpu time spent up to now is 16.2 secs Computing kpt #: 147 total cpu time spent up to now is 16.3 secs Computing kpt #: 148 total cpu time spent up to now is 16.4 secs Computing kpt #: 149 total cpu time spent up to now is 16.5 secs Computing kpt #: 150 total cpu time spent up to now is 16.6 secs Computing kpt #: 151 total cpu time spent up to now is 16.7 secs Computing kpt #: 152 total cpu time spent up to now is 16.8 secs Computing kpt #: 153 total cpu time spent up to now is 17.0 secs Computing kpt #: 154 total cpu time spent up to now is 17.1 secs Computing kpt #: 155 total cpu time spent up to now is 17.2 secs Computing kpt #: 156 total cpu time spent up to now is 17.4 secs Computing kpt #: 157 total cpu time spent up to now is 17.5 secs Computing kpt #: 158 total cpu time spent up to now is 17.6 secs Computing kpt #: 159 total cpu time spent up to now is 17.7 secs Computing kpt #: 160 total cpu time spent up to now is 17.9 secs Computing kpt #: 161 total cpu time spent up to now is 18.0 secs Computing kpt #: 162 total cpu time spent up to now is 18.1 secs Computing kpt #: 163 total cpu time spent up to now is 18.2 secs Computing kpt #: 164 total cpu time spent up to now is 18.3 secs Computing kpt #: 165 total cpu time spent up to now is 18.4 secs Computing kpt #: 166 total cpu time spent up to now is 18.5 secs Computing kpt #: 167 total cpu time spent up to now is 18.6 secs Computing kpt #: 168 total cpu time spent up to now is 18.7 secs Computing kpt #: 169 total cpu time spent up to now is 18.8 secs Computing kpt #: 170 total cpu time spent up to now is 18.9 secs Computing kpt #: 171 total cpu time spent up to now is 19.0 secs Computing kpt #: 172 total cpu time spent up to now is 19.2 secs Computing kpt #: 173 total cpu time spent up to now is 19.3 secs Computing kpt #: 174 total cpu time spent up to now is 19.4 secs Computing kpt #: 175 total cpu time spent up to now is 19.5 secs Computing kpt #: 176 total cpu time spent up to now is 19.6 secs Computing kpt #: 177 total cpu time spent up to now is 19.7 secs Computing kpt #: 178 total cpu time spent up to now is 19.8 secs Computing kpt #: 179 total cpu time spent up to now is 20.0 secs Computing kpt #: 180 total cpu time spent up to now is 20.1 secs Computing kpt #: 181 total cpu time spent up to now is 20.2 secs Computing kpt #: 182 total cpu time spent up to now is 20.3 secs Computing kpt #: 183 total cpu time spent up to now is 20.4 secs Computing kpt #: 184 total cpu time spent up to now is 20.5 secs Computing kpt #: 185 total cpu time spent up to now is 20.6 secs Computing kpt #: 186 total cpu time spent up to now is 20.7 secs Computing kpt #: 187 total cpu time spent up to now is 20.8 secs Computing kpt #: 188 total cpu time spent up to now is 20.9 secs Computing kpt #: 189 total cpu time spent up to now is 21.0 secs Computing kpt #: 190 total cpu time spent up to now is 21.1 secs Computing kpt #: 191 total cpu time spent up to now is 21.2 secs Computing kpt #: 192 total cpu time spent up to now is 21.3 secs Computing kpt #: 193 total cpu time spent up to now is 21.3 secs Computing kpt #: 194 total cpu time spent up to now is 21.4 secs Computing kpt #: 195 total cpu time spent up to now is 21.5 secs Computing kpt #: 196 total cpu time spent up to now is 21.6 secs Computing kpt #: 197 total cpu time spent up to now is 21.7 secs Computing kpt #: 198 total cpu time spent up to now is 21.8 secs Computing kpt #: 199 total cpu time spent up to now is 21.9 secs Computing kpt #: 200 total cpu time spent up to now is 22.0 secs Computing kpt #: 201 total cpu time spent up to now is 22.1 secs Computing kpt #: 202 total cpu time spent up to now is 22.2 secs Computing kpt #: 203 total cpu time spent up to now is 22.3 secs Computing kpt #: 204 total cpu time spent up to now is 22.4 secs Computing kpt #: 205 total cpu time spent up to now is 22.4 secs Computing kpt #: 206 total cpu time spent up to now is 22.5 secs Computing kpt #: 207 total cpu time spent up to now is 22.6 secs Computing kpt #: 208 total cpu time spent up to now is 22.7 secs Computing kpt #: 209 total cpu time spent up to now is 22.8 secs Computing kpt #: 210 total cpu time spent up to now is 22.9 secs Computing kpt #: 211 total cpu time spent up to now is 23.0 secs Computing kpt #: 212 total cpu time spent up to now is 23.1 secs Computing kpt #: 213 total cpu time spent up to now is 23.2 secs Computing kpt #: 214 total cpu time spent up to now is 23.2 secs Computing kpt #: 215 total cpu time spent up to now is 23.3 secs Computing kpt #: 216 total cpu time spent up to now is 23.4 secs Computing kpt #: 217 total cpu time spent up to now is 23.5 secs Computing kpt #: 218 total cpu time spent up to now is 23.6 secs Computing kpt #: 219 total cpu time spent up to now is 23.7 secs Computing kpt #: 220 total cpu time spent up to now is 23.8 secs Computing kpt #: 221 total cpu time spent up to now is 23.9 secs Computing kpt #: 222 total cpu time spent up to now is 23.9 secs Computing kpt #: 223 total cpu time spent up to now is 24.0 secs Computing kpt #: 224 total cpu time spent up to now is 24.1 secs Computing kpt #: 225 total cpu time spent up to now is 24.2 secs Computing kpt #: 226 total cpu time spent up to now is 24.3 secs Computing kpt #: 227 total cpu time spent up to now is 24.4 secs Computing kpt #: 228 total cpu time spent up to now is 24.4 secs Computing kpt #: 229 total cpu time spent up to now is 24.5 secs Computing kpt #: 230 total cpu time spent up to now is 24.6 secs Computing kpt #: 231 total cpu time spent up to now is 24.7 secs Computing kpt #: 232 total cpu time spent up to now is 24.8 secs Computing kpt #: 233 total cpu time spent up to now is 24.9 secs Computing kpt #: 234 total cpu time spent up to now is 24.9 secs Computing kpt #: 235 total cpu time spent up to now is 25.0 secs Computing kpt #: 236 total cpu time spent up to now is 25.1 secs Computing kpt #: 237 total cpu time spent up to now is 25.2 secs Computing kpt #: 238 total cpu time spent up to now is 25.3 secs Computing kpt #: 239 total cpu time spent up to now is 25.3 secs Computing kpt #: 240 total cpu time spent up to now is 25.4 secs Computing kpt #: 241 total cpu time spent up to now is 25.5 secs Computing kpt #: 242 total cpu time spent up to now is 25.6 secs Computing kpt #: 243 total cpu time spent up to now is 25.7 secs Computing kpt #: 244 total cpu time spent up to now is 25.8 secs Computing kpt #: 245 total cpu time spent up to now is 25.8 secs Computing kpt #: 246 total cpu time spent up to now is 25.9 secs Computing kpt #: 247 total cpu time spent up to now is 26.0 secs Computing kpt #: 248 total cpu time spent up to now is 26.1 secs Computing kpt #: 249 total cpu time spent up to now is 26.2 secs Computing kpt #: 250 total cpu time spent up to now is 26.3 secs Computing kpt #: 251 total cpu time spent up to now is 26.4 secs Computing kpt #: 252 total cpu time spent up to now is 26.5 secs Computing kpt #: 253 total cpu time spent up to now is 26.5 secs Computing kpt #: 254 total cpu time spent up to now is 26.6 secs Computing kpt #: 255 total cpu time spent up to now is 26.7 secs Computing kpt #: 256 total cpu time spent up to now is 26.8 secs Computing kpt #: 257 total cpu time spent up to now is 26.9 secs Computing kpt #: 258 total cpu time spent up to now is 27.0 secs Computing kpt #: 259 total cpu time spent up to now is 27.1 secs Computing kpt #: 260 total cpu time spent up to now is 27.2 secs Computing kpt #: 261 total cpu time spent up to now is 27.3 secs Computing kpt #: 262 total cpu time spent up to now is 27.4 secs Computing kpt #: 263 total cpu time spent up to now is 27.5 secs Computing kpt #: 264 total cpu time spent up to now is 27.6 secs Computing kpt #: 265 total cpu time spent up to now is 27.7 secs Computing kpt #: 266 total cpu time spent up to now is 27.8 secs Computing kpt #: 267 total cpu time spent up to now is 27.9 secs Computing kpt #: 268 total cpu time spent up to now is 28.0 secs Computing kpt #: 269 total cpu time spent up to now is 28.1 secs Computing kpt #: 270 total cpu time spent up to now is 28.2 secs Computing kpt #: 271 total cpu time spent up to now is 28.3 secs Computing kpt #: 272 total cpu time spent up to now is 28.4 secs Computing kpt #: 273 total cpu time spent up to now is 28.5 secs Computing kpt #: 274 total cpu time spent up to now is 28.6 secs Computing kpt #: 275 total cpu time spent up to now is 28.8 secs Computing kpt #: 276 total cpu time spent up to now is 28.9 secs Computing kpt #: 277 total cpu time spent up to now is 29.0 secs Computing kpt #: 278 total cpu time spent up to now is 29.1 secs Computing kpt #: 279 total cpu time spent up to now is 29.2 secs Computing kpt #: 280 total cpu time spent up to now is 29.3 secs Computing kpt #: 281 total cpu time spent up to now is 29.4 secs Computing kpt #: 282 total cpu time spent up to now is 29.6 secs Computing kpt #: 283 total cpu time spent up to now is 29.7 secs Computing kpt #: 284 total cpu time spent up to now is 29.8 secs Computing kpt #: 285 total cpu time spent up to now is 29.9 secs Computing kpt #: 286 total cpu time spent up to now is 30.0 secs Computing kpt #: 287 total cpu time spent up to now is 30.1 secs Computing kpt #: 288 total cpu time spent up to now is 30.2 secs Computing kpt #: 289 total cpu time spent up to now is 30.3 secs Computing kpt #: 290 total cpu time spent up to now is 30.4 secs Computing kpt #: 291 total cpu time spent up to now is 30.5 secs Computing kpt #: 292 total cpu time spent up to now is 30.6 secs Computing kpt #: 293 total cpu time spent up to now is 30.6 secs Computing kpt #: 294 total cpu time spent up to now is 30.8 secs Computing kpt #: 295 total cpu time spent up to now is 30.9 secs Computing kpt #: 296 total cpu time spent up to now is 31.0 secs Computing kpt #: 297 total cpu time spent up to now is 31.1 secs Computing kpt #: 298 total cpu time spent up to now is 31.2 secs Computing kpt #: 299 total cpu time spent up to now is 31.3 secs Computing kpt #: 300 total cpu time spent up to now is 31.4 secs Computing kpt #: 301 total cpu time spent up to now is 31.5 secs Computing kpt #: 302 total cpu time spent up to now is 31.6 secs Computing kpt #: 303 total cpu time spent up to now is 31.7 secs Computing kpt #: 304 total cpu time spent up to now is 31.8 secs Computing kpt #: 305 total cpu time spent up to now is 31.9 secs Computing kpt #: 306 total cpu time spent up to now is 31.9 secs Computing kpt #: 307 total cpu time spent up to now is 32.0 secs Computing kpt #: 308 total cpu time spent up to now is 32.1 secs Computing kpt #: 309 total cpu time spent up to now is 32.2 secs Computing kpt #: 310 total cpu time spent up to now is 32.3 secs Computing kpt #: 311 total cpu time spent up to now is 32.4 secs Computing kpt #: 312 total cpu time spent up to now is 32.4 secs Computing kpt #: 313 total cpu time spent up to now is 32.5 secs Computing kpt #: 314 total cpu time spent up to now is 32.6 secs Computing kpt #: 315 total cpu time spent up to now is 32.7 secs Computing kpt #: 316 total cpu time spent up to now is 32.8 secs Computing kpt #: 317 total cpu time spent up to now is 32.9 secs Computing kpt #: 318 total cpu time spent up to now is 33.0 secs Computing kpt #: 319 total cpu time spent up to now is 33.0 secs Computing kpt #: 320 total cpu time spent up to now is 33.1 secs Computing kpt #: 321 total cpu time spent up to now is 33.2 secs Computing kpt #: 322 total cpu time spent up to now is 33.3 secs Computing kpt #: 323 total cpu time spent up to now is 33.4 secs Computing kpt #: 324 total cpu time spent up to now is 33.5 secs Computing kpt #: 325 total cpu time spent up to now is 33.6 secs Computing kpt #: 326 total cpu time spent up to now is 33.7 secs Computing kpt #: 327 total cpu time spent up to now is 33.8 secs Computing kpt #: 328 total cpu time spent up to now is 33.9 secs Computing kpt #: 329 total cpu time spent up to now is 34.0 secs Computing kpt #: 330 total cpu time spent up to now is 34.1 secs Computing kpt #: 331 total cpu time spent up to now is 34.2 secs Computing kpt #: 332 total cpu time spent up to now is 34.2 secs Computing kpt #: 333 total cpu time spent up to now is 34.3 secs Computing kpt #: 334 total cpu time spent up to now is 34.4 secs Computing kpt #: 335 total cpu time spent up to now is 34.5 secs Computing kpt #: 336 total cpu time spent up to now is 34.6 secs Computing kpt #: 337 total cpu time spent up to now is 34.8 secs Computing kpt #: 338 total cpu time spent up to now is 34.9 secs Computing kpt #: 339 total cpu time spent up to now is 35.0 secs Computing kpt #: 340 total cpu time spent up to now is 35.1 secs Computing kpt #: 341 total cpu time spent up to now is 35.3 secs Computing kpt #: 342 total cpu time spent up to now is 35.4 secs Computing kpt #: 343 total cpu time spent up to now is 35.5 secs Computing kpt #: 344 total cpu time spent up to now is 35.7 secs Computing kpt #: 345 total cpu time spent up to now is 35.7 secs Computing kpt #: 346 total cpu time spent up to now is 35.8 secs Computing kpt #: 347 total cpu time spent up to now is 35.9 secs Computing kpt #: 348 total cpu time spent up to now is 36.0 secs Computing kpt #: 349 total cpu time spent up to now is 36.1 secs Computing kpt #: 350 total cpu time spent up to now is 36.2 secs Computing kpt #: 351 total cpu time spent up to now is 36.4 secs Computing kpt #: 352 total cpu time spent up to now is 36.5 secs Computing kpt #: 353 total cpu time spent up to now is 36.6 secs Computing kpt #: 354 total cpu time spent up to now is 36.7 secs Computing kpt #: 355 total cpu time spent up to now is 36.8 secs Computing kpt #: 356 total cpu time spent up to now is 36.9 secs Computing kpt #: 357 total cpu time spent up to now is 37.0 secs Computing kpt #: 358 total cpu time spent up to now is 37.1 secs Computing kpt #: 359 total cpu time spent up to now is 37.1 secs Computing kpt #: 360 total cpu time spent up to now is 37.2 secs Computing kpt #: 361 total cpu time spent up to now is 37.3 secs Computing kpt #: 362 total cpu time spent up to now is 37.4 secs Computing kpt #: 363 total cpu time spent up to now is 37.5 secs Computing kpt #: 364 total cpu time spent up to now is 37.6 secs Computing kpt #: 365 total cpu time spent up to now is 37.7 secs Computing kpt #: 366 total cpu time spent up to now is 37.8 secs Computing kpt #: 367 total cpu time spent up to now is 37.8 secs Computing kpt #: 368 total cpu time spent up to now is 37.9 secs Computing kpt #: 369 total cpu time spent up to now is 38.0 secs Computing kpt #: 370 total cpu time spent up to now is 38.1 secs Computing kpt #: 371 total cpu time spent up to now is 38.2 secs Computing kpt #: 372 total cpu time spent up to now is 38.3 secs Computing kpt #: 373 total cpu time spent up to now is 38.3 secs Computing kpt #: 374 total cpu time spent up to now is 38.4 secs Computing kpt #: 375 total cpu time spent up to now is 38.5 secs Computing kpt #: 376 total cpu time spent up to now is 38.6 secs Computing kpt #: 377 total cpu time spent up to now is 38.7 secs Computing kpt #: 378 total cpu time spent up to now is 38.7 secs Computing kpt #: 379 total cpu time spent up to now is 38.8 secs Computing kpt #: 380 total cpu time spent up to now is 38.9 secs Computing kpt #: 381 total cpu time spent up to now is 39.0 secs Computing kpt #: 382 total cpu time spent up to now is 39.1 secs ethr = 1.25E-07, avg # of iterations = 11.3 total cpu time spent up to now is 39.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4681 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2551 -5.2551 1.9385 1.9385 1.9393 1.9393 3.7068 3.7068 3.9242 3.9242 4.7080 4.7081 k = 0.0119 0.0069-0.0000 ( 4673 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2538 -5.2538 1.9267 1.9267 1.9359 1.9359 3.7159 3.7159 3.9252 3.9252 4.7077 4.7078 k = 0.0238 0.0137-0.0000 ( 4661 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2501 -5.2501 1.8910 1.8910 1.9268 1.9268 3.7419 3.7419 3.9283 3.9283 4.7063 4.7063 k = 0.0357 0.0206-0.0000 ( 4655 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2439 -5.2439 1.8343 1.8343 1.9121 1.9121 3.7819 3.7819 3.9335 3.9335 4.7050 4.7050 k = 0.0476 0.0275-0.0000 ( 4655 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2353 -5.2353 1.7595 1.7595 1.8918 1.8918 3.8315 3.8315 3.9407 3.9407 4.7052 4.7052 k = 0.0595 0.0344-0.0000 ( 4645 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2241 -5.2241 1.6700 1.6700 1.8666 1.8666 3.8853 3.8853 3.9500 3.9500 4.7095 4.7095 k = 0.0714 0.0412-0.0000 ( 4651 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2105 -5.2105 1.5688 1.5688 1.8370 1.8370 3.9379 3.9379 3.9613 3.9613 4.7209 4.7209 k = 0.0833 0.0481-0.0000 ( 4643 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1944 -5.1944 1.4585 1.4585 1.8034 1.8034 3.9747 3.9747 3.9837 3.9837 4.7428 4.7428 k = 0.0952 0.0550-0.0000 ( 4643 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1759 -5.1759 1.3410 1.3410 1.7664 1.7664 3.9901 3.9901 4.0182 4.0182 4.7785 4.7785 k = 0.1071 0.0619-0.0000 ( 4641 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1548 -5.1548 1.2179 1.2179 1.7267 1.7267 4.0074 4.0074 4.0386 4.0386 4.8296 4.8296 k = 0.1190 0.0687-0.0000 ( 4633 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1314 -5.1314 1.0906 1.0906 1.6847 1.6847 4.0268 4.0268 4.0448 4.0448 4.8957 4.8957 k = 0.1310 0.0756-0.0000 ( 4625 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1055 -5.1055 0.9600 0.9600 1.6409 1.6409 4.0383 4.0383 4.0481 4.0481 4.9744 4.9744 k = 0.1429 0.0825-0.0000 ( 4617 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -5.0771 -5.0771 0.8270 0.8270 1.5958 1.5958 4.0218 4.0218 4.0714 4.0714 5.0631 5.0631 k = 0.1548 0.0894-0.0000 ( 4619 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -5.0464 -5.0464 0.6921 0.6921 1.5498 1.5498 3.9977 3.9977 4.0966 4.0966 5.1591 5.1591 k = 0.1667 0.0962-0.0000 ( 4621 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -5.0132 -5.0132 0.5560 0.5560 1.5033 1.5033 3.9680 3.9680 4.1237 4.1237 5.2601 5.2601 k = 0.1786 0.1031-0.0000 ( 4621 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.9776 -4.9776 0.4190 0.4190 1.4566 1.4566 3.9346 3.9346 4.1526 4.1526 5.3644 5.3644 k = 0.1905 0.1100-0.0000 ( 4623 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.9396 -4.9396 0.2816 0.2816 1.4100 1.4100 3.8985 3.8985 4.1834 4.1834 5.4708 5.4708 k = 0.2024 0.1168-0.0000 ( 4617 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.8992 -4.8992 0.1440 0.1440 1.3638 1.3638 3.8608 3.8608 4.2159 4.2159 5.5781 5.5782 k = 0.2143 0.1237-0.0000 ( 4618 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.8565 -4.8565 0.0066 0.0066 1.3182 1.3182 3.8221 3.8221 4.2502 4.2502 5.6858 5.6858 k = 0.2262 0.1306-0.0000 ( 4618 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.8115 -4.8115 -0.1304 -0.1304 1.2735 1.2735 3.7831 3.7831 4.2861 4.2861 5.7932 5.7932 k = 0.2381 0.1375-0.0000 ( 4618 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.7641 -4.7641 -0.2668 -0.2668 1.2297 1.2297 3.7442 3.7442 4.3236 4.3236 5.8998 5.8998 k = 0.2500 0.1443-0.0000 ( 4624 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.7145 -4.7145 -0.4024 -0.4024 1.1871 1.1871 3.7057 3.7057 4.3627 4.3627 6.0052 6.0052 k = 0.2619 0.1512-0.0000 ( 4630 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.6626 -4.6626 -0.5371 -0.5371 1.1458 1.1458 3.6680 3.6680 4.4032 4.4032 6.1092 6.1092 k = 0.2738 0.1581-0.0000 ( 4630 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.6085 -4.6085 -0.6705 -0.6705 1.1060 1.1060 3.6312 3.6312 4.4451 4.4451 6.2113 6.2113 k = 0.2857 0.1650-0.0000 ( 4640 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.5522 -4.5522 -0.8026 -0.8026 1.0676 1.0676 3.5957 3.5957 4.4883 4.4883 6.3115 6.3115 k = 0.2976 0.1718-0.0000 ( 4636 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.4938 -4.4938 -0.9333 -0.9333 1.0310 1.0310 3.5614 3.5614 4.5327 4.5327 6.4094 6.4094 k = 0.3095 0.1787-0.0000 ( 4632 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.4333 -4.4333 -1.0623 -1.0623 0.9960 0.9960 3.5287 3.5287 4.5781 4.5781 6.5049 6.5049 k = 0.3214 0.1856-0.0000 ( 4636 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.3709 -4.3709 -1.1894 -1.1894 0.9629 0.9629 3.4975 3.4975 4.6243 4.6243 6.5978 6.5978 k = 0.3333 0.1925-0.0000 ( 4634 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.3067 -4.3067 -1.3146 -1.3146 0.9316 0.9316 3.4680 3.4680 4.6713 4.6713 6.6878 6.6878 k = 0.3452 0.1993-0.0000 ( 4644 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.2407 -4.2407 -1.4375 -1.4375 0.9023 0.9023 3.4403 3.4403 4.7187 4.7187 6.7747 6.7747 k = 0.3571 0.2062-0.0000 ( 4644 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.1731 -4.1731 -1.5581 -1.5581 0.8750 0.8750 3.4144 3.4144 4.7663 4.7663 6.8583 6.8583 k = 0.3690 0.2131-0.0000 ( 4646 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.1041 -4.1041 -1.6760 -1.6760 0.8497 0.8497 3.3904 3.3904 4.8138 4.8138 6.9041 6.9041 k = 0.3810 0.2199-0.0000 ( 4644 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.0340 -4.0340 -1.7909 -1.7909 0.8264 0.8264 3.3684 3.3684 4.8609 4.8609 6.8391 6.8391 k = 0.3929 0.2268-0.0000 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.9632 -3.9632 -1.9024 -1.9024 0.8053 0.8053 3.3483 3.3483 4.9071 4.9071 6.7765 6.7765 k = 0.4048 0.2337-0.0000 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.8921 -3.8921 -2.0099 -2.0099 0.7864 0.7864 3.3303 3.3303 4.9518 4.9518 6.7168 6.7168 k = 0.4167 0.2406-0.0000 ( 4644 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.8214 -3.8214 -2.1129 -2.1129 0.7696 0.7696 3.3144 3.3144 4.9945 4.9945 6.6608 6.6608 k = 0.4286 0.2474-0.0000 ( 4638 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.7521 -3.7521 -2.2102 -2.2102 0.7549 0.7549 3.3005 3.3005 5.0344 5.0344 6.6093 6.6093 k = 0.4405 0.2543-0.0000 ( 4638 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.6855 -3.6855 -2.3006 -2.3006 0.7426 0.7426 3.2887 3.2887 5.0706 5.0706 6.5631 6.5631 k = 0.4524 0.2612-0.0000 ( 4638 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.6236 -3.6236 -2.3820 -2.3820 0.7324 0.7324 3.2790 3.2790 5.1023 5.1023 6.5233 6.5233 k = 0.4643 0.2681-0.0000 ( 4642 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.5690 -3.5690 -2.4517 -2.4517 0.7245 0.7245 3.2715 3.2715 5.1284 5.1284 6.4909 6.4909 k = 0.4762 0.2749-0.0000 ( 4642 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.5254 -3.5254 -2.5062 -2.5062 0.7188 0.7188 3.2661 3.2661 5.1479 5.1479 6.4668 6.4668 k = 0.4881 0.2818-0.0000 ( 4634 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4967 -3.4967 -2.5413 -2.5413 0.7154 0.7154 3.2629 3.2629 5.1600 5.1600 6.4520 6.4520 k = 0.5000 0.2887-0.0000 ( 4644 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4867 -3.4867 -2.5535 -2.5535 0.7143 0.7143 3.2618 3.2618 5.1641 5.1641 6.4469 6.4469 k = 0.5000 0.2887-0.0000 ( 4644 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4867 -3.4867 -2.5535 -2.5535 0.7143 0.7143 3.2618 3.2618 5.1641 5.1641 6.4469 6.4469 k = 0.4933 0.3002-0.0000 ( 4638 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4855 -3.4855 -2.5530 -2.5530 0.7046 0.7046 3.2737 3.2737 5.1651 5.1651 6.4459 6.4459 k = 0.4867 0.3118-0.0000 ( 4642 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4820 -3.4820 -2.5514 -2.5514 0.6759 0.6759 3.3087 3.3087 5.1682 5.1682 6.4427 6.4427 k = 0.4800 0.3233-0.0000 ( 4638 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4762 -3.4762 -2.5488 -2.5488 0.6300 0.6300 3.3653 3.3653 5.1735 5.1735 6.4373 6.4373 k = 0.4733 0.3349-0.0000 ( 4648 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4680 -3.4680 -2.5452 -2.5452 0.5691 0.5691 3.4411 3.4411 5.1807 5.1807 6.4299 6.4299 k = 0.4667 0.3464-0.0000 ( 4646 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4575 -3.4575 -2.5407 -2.5407 0.4957 0.4957 3.5337 3.5337 5.1901 5.1901 6.4203 6.4203 k = 0.4600 0.3580-0.0000 ( 4642 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4447 -3.4447 -2.5354 -2.5354 0.4125 0.4125 3.6405 3.6405 5.2015 5.2015 6.4085 6.4085 k = 0.4533 0.3695-0.0000 ( 4646 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4295 -3.4295 -2.5295 -2.5295 0.3218 0.3218 3.7589 3.7589 5.2150 5.2150 6.3946 6.3946 k = 0.4467 0.3811-0.0000 ( 4654 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4120 -3.4120 -2.5232 -2.5232 0.2258 0.2258 3.8871 3.8871 5.2306 5.2306 6.3785 6.3785 k = 0.4400 0.3926-0.0000 ( 4662 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.3922 -3.3922 -2.5166 -2.5166 0.1264 0.1264 4.0230 4.0230 5.2482 5.2482 6.3603 6.3603 k = 0.4333 0.4041-0.0000 ( 4670 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.3700 -3.3700 -2.5100 -2.5100 0.0251 0.0251 4.1653 4.1653 5.2679 5.2679 6.3399 6.3399 k = 0.4267 0.4157-0.0000 ( 4674 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.3455 -3.3455 -2.5037 -2.5037 -0.0767 -0.0767 4.3124 4.3124 5.2895 5.2895 6.3174 6.3174 k = 0.4200 0.4272-0.0000 ( 4670 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.3187 -3.3187 -2.4982 -2.4982 -0.1776 -0.1776 4.4633 4.4633 5.3132 5.3132 6.2928 6.2928 k = 0.4133 0.4388-0.0000 ( 4678 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.2896 -3.2896 -2.4939 -2.4939 -0.2766 -0.2766 4.6168 4.6168 5.3389 5.3389 6.2660 6.2660 k = 0.4067 0.4503-0.0000 ( 4682 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.2581 -3.2581 -2.4912 -2.4912 -0.3725 -0.3725 4.7718 4.7718 5.3666 5.3666 6.2372 6.2372 k = 0.4000 0.4619-0.0000 ( 4682 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.2243 -3.2243 -2.4909 -2.4909 -0.4642 -0.4642 4.9275 4.9275 5.3962 5.3962 6.2062 6.2062 k = 0.3933 0.4734-0.0000 ( 4682 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.1882 -3.1882 -2.4935 -2.4935 -0.5507 -0.5507 5.0826 5.0827 5.4278 5.4278 6.1733 6.1733 k = 0.3867 0.4850-0.0000 ( 4676 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.1498 -3.1498 -2.4999 -2.4999 -0.6309 -0.6309 5.2362 5.2362 5.4613 5.4613 6.1383 6.1383 k = 0.3800 0.4965-0.0000 ( 4680 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.1091 -3.1091 -2.5108 -2.5108 -0.7037 -0.7037 5.3868 5.3868 5.4967 5.4967 6.1015 6.1015 k = 0.3733 0.5081-0.0000 ( 4672 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.0661 -3.0661 -2.5270 -2.5270 -0.7683 -0.7683 5.5330 5.5330 5.5341 5.5341 6.0627 6.0627 k = 0.3667 0.5196-0.0000 ( 4676 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.0207 -3.0207 -2.5492 -2.5492 -0.8237 -0.8237 5.5731 5.5731 5.6734 5.6734 6.0222 6.0222 k = 0.3600 0.5312-0.0000 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.9731 -2.9731 -2.5779 -2.5779 -0.8692 -0.8692 5.6141 5.6141 5.8056 5.8056 5.9799 5.9799 k = 0.3533 0.5427-0.0000 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.9232 -2.9232 -2.6134 -2.6134 -0.9045 -0.9045 5.6569 5.6569 5.9273 5.9273 5.9361 5.9361 k = 0.3467 0.5543-0.0000 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.8709 -2.8709 -2.6557 -2.6557 -0.9293 -0.9293 5.7014 5.7014 5.8907 5.8907 6.0359 6.0359 k = 0.3400 0.5658-0.0000 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.8164 -2.8164 -2.7046 -2.7046 -0.9439 -0.9439 5.7477 5.7477 5.8438 5.8438 6.1283 6.1283 k = 0.3333 0.5774-0.0000 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.7597 -2.7597 -2.7596 -2.7596 -0.9487 -0.9487 5.7956 5.7956 5.7956 5.7956 6.2015 6.2021 k = 0.3333 0.5774-0.0000 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.7597 -2.7597 -2.7596 -2.7596 -0.9487 -0.9487 5.7956 5.7956 5.7956 5.7956 6.2017 6.2023 k = 0.3265 0.5656-0.0000 ( 4652 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.8215 -2.8215 -2.6993 -2.6993 -0.9440 -0.9440 5.7452 5.7452 5.8463 5.8463 6.1372 6.1372 k = 0.3197 0.5538-0.0000 ( 4660 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.8882 -2.8882 -2.6367 -2.6367 -0.9304 -0.9304 5.6937 5.6937 5.8986 5.8986 6.0724 6.0724 k = 0.3129 0.5420-0.0000 ( 4660 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.9591 -2.9591 -2.5717 -2.5717 -0.9087 -0.9087 5.6411 5.6411 5.9526 5.9526 6.0076 6.0076 k = 0.3061 0.5302-0.0000 ( 4662 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -3.0332 -3.0332 -2.5043 -2.5043 -0.8797 -0.8797 5.5877 5.5877 5.9430 5.9430 6.0081 6.0081 k = 0.2993 0.5184-0.0000 ( 4670 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.1099 -3.1099 -2.4346 -2.4346 -0.8442 -0.8442 5.5335 5.5335 5.8787 5.8787 6.0652 6.0652 k = 0.2925 0.5067-0.0000 ( 4676 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.1883 -3.1883 -2.3626 -2.3626 -0.8028 -0.8028 5.4787 5.4787 5.8147 5.8147 6.1238 6.1238 k = 0.2857 0.4949-0.0000 ( 4676 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.2680 -3.2680 -2.2883 -2.2883 -0.7562 -0.7562 5.4234 5.4234 5.7511 5.7511 6.1717 6.1717 k = 0.2789 0.4831-0.0000 ( 4672 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.3484 -3.3484 -2.2116 -2.2116 -0.7048 -0.7048 5.3677 5.3677 5.6880 5.6880 6.1153 6.1153 k = 0.2721 0.4713-0.0000 ( 4676 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4291 -3.4291 -2.1327 -2.1327 -0.6492 -0.6492 5.3119 5.3119 5.6256 5.6256 6.0536 6.0536 k = 0.2653 0.4595-0.0000 ( 4664 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.5096 -3.5096 -2.0515 -2.0515 -0.5897 -0.5897 5.2559 5.2559 5.5637 5.5637 5.9882 5.9882 k = 0.2585 0.4477-0.0000 ( 4664 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.5897 -3.5897 -1.9680 -1.9680 -0.5267 -0.5267 5.2000 5.2000 5.5026 5.5026 5.9205 5.9205 k = 0.2517 0.4360-0.0000 ( 4660 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.6691 -3.6691 -1.8822 -1.8822 -0.4605 -0.4605 5.1442 5.1442 5.4422 5.4422 5.8514 5.8514 k = 0.2449 0.4242-0.0000 ( 4670 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.7475 -3.7475 -1.7943 -1.7943 -0.3915 -0.3915 5.0887 5.0887 5.3827 5.3827 5.7817 5.7817 k = 0.2381 0.4124-0.0000 ( 4660 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.8248 -3.8248 -1.7041 -1.7041 -0.3198 -0.3198 5.0336 5.0336 5.3240 5.3240 5.7121 5.7121 k = 0.2313 0.4006-0.0000 ( 4668 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.9008 -3.9008 -1.6117 -1.6117 -0.2457 -0.2457 4.9790 4.9790 5.2663 5.2663 5.6430 5.6430 k = 0.2245 0.3888-0.0000 ( 4660 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.9754 -3.9754 -1.5171 -1.5171 -0.1694 -0.1694 4.9249 4.9249 5.2096 5.2096 5.5748 5.5748 k = 0.2177 0.3770-0.0000 ( 4660 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.0484 -4.0484 -1.4204 -1.4204 -0.0912 -0.0912 4.8716 4.8716 5.1539 5.1539 5.5079 5.5079 k = 0.2109 0.3653-0.0000 ( 4642 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.1197 -4.1197 -1.3216 -1.3216 -0.0112 -0.0112 4.8191 4.8191 5.0993 5.0993 5.4426 5.4426 k = 0.2041 0.3535-0.0000 ( 4640 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.1892 -4.1892 -1.2207 -1.2207 0.0703 0.0703 4.7674 4.7674 5.0457 5.0457 5.3791 5.3791 k = 0.1973 0.3417-0.0000 ( 4642 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.2569 -4.2569 -1.1177 -1.1177 0.1532 0.1532 4.7167 4.7167 4.9933 4.9933 5.3175 5.3175 k = 0.1905 0.3299-0.0000 ( 4642 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.3227 -4.3227 -1.0127 -1.0127 0.2373 0.2373 4.6671 4.6671 4.9420 4.9420 5.2582 5.2582 k = 0.1837 0.3181-0.0000 ( 4642 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.3865 -4.3865 -0.9057 -0.9057 0.3222 0.3222 4.6186 4.6186 4.8919 4.8919 5.2013 5.2013 k = 0.1769 0.3063-0.0000 ( 4646 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.4482 -4.4482 -0.7968 -0.7968 0.4079 0.4079 4.5714 4.5714 4.8430 4.8430 5.1468 5.1468 k = 0.1701 0.2946-0.0000 ( 4646 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.5079 -4.5079 -0.6860 -0.6860 0.4941 0.4941 4.5254 4.5254 4.7952 4.7952 5.0951 5.0951 k = 0.1633 0.2828-0.0000 ( 4628 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.5655 -4.5655 -0.5734 -0.5734 0.5806 0.5806 4.4807 4.4807 4.7486 4.7486 5.0461 5.0461 k = 0.1565 0.2710-0.0000 ( 4628 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.6209 -4.6209 -0.4591 -0.4591 0.6670 0.6670 4.4375 4.4375 4.7031 4.7031 4.9999 4.9999 k = 0.1497 0.2592-0.0000 ( 4628 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.6741 -4.6741 -0.3431 -0.3431 0.7532 0.7532 4.3957 4.3957 4.6587 4.6587 4.9568 4.9568 k = 0.1429 0.2474-0.0000 ( 4632 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.7251 -4.7251 -0.2255 -0.2255 0.8388 0.8388 4.3554 4.3554 4.6153 4.6153 4.9168 4.9168 k = 0.1361 0.2357-0.0000 ( 4628 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.7738 -4.7738 -0.1064 -0.1064 0.9236 0.9236 4.3167 4.3167 4.5729 4.5729 4.8800 4.8800 k = 0.1293 0.2239-0.0000 ( 4626 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.8203 -4.8203 0.0141 0.0141 1.0072 1.0072 4.2796 4.2796 4.5314 4.5314 4.8464 4.8464 k = 0.1224 0.2121-0.0000 ( 4634 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.8645 -4.8645 0.1358 0.1358 1.0894 1.0894 4.2442 4.2442 4.4907 4.4907 4.8161 4.8161 k = 0.1156 0.2003-0.0000 ( 4634 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.9064 -4.9064 0.2585 0.2585 1.1697 1.1697 4.2104 4.2104 4.4505 4.4505 4.7893 4.7893 k = 0.1088 0.1885-0.0000 ( 4622 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.9460 -4.9460 0.3821 0.3821 1.2479 1.2479 4.1784 4.1784 4.4106 4.4106 4.7658 4.7658 k = 0.1020 0.1767-0.0000 ( 4629 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.9832 -4.9832 0.5064 0.5064 1.3235 1.3235 4.1482 4.1482 4.3708 4.3708 4.7456 4.7456 k = 0.0952 0.1650-0.0000 ( 4633 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -5.0181 -5.0181 0.6311 0.6311 1.3963 1.3963 4.1198 4.1198 4.3308 4.3308 4.7289 4.7289 k = 0.0884 0.1532-0.0000 ( 4633 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.0506 -5.0506 0.7558 0.7558 1.4658 1.4658 4.0932 4.0932 4.2900 4.2900 4.7153 4.7153 k = 0.0816 0.1414-0.0000 ( 4629 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.0808 -5.0808 0.8802 0.8802 1.5317 1.5317 4.0685 4.0685 4.2480 4.2480 4.7049 4.7049 k = 0.0748 0.1296-0.0000 ( 4627 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1085 -5.1085 1.0037 1.0037 1.5936 1.5936 4.0457 4.0457 4.2042 4.2042 4.6975 4.6975 k = 0.0680 0.1178-0.0000 ( 4635 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1339 -5.1339 1.1258 1.1258 1.6512 1.6512 4.0247 4.0247 4.1580 4.1580 4.6927 4.6927 k = 0.0612 0.1060-0.0000 ( 4635 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1569 -5.1569 1.2455 1.2455 1.7042 1.7042 4.0058 4.0058 4.1089 4.1089 4.6903 4.6903 k = 0.0544 0.0943-0.0000 ( 4639 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1775 -5.1775 1.3620 1.3620 1.7523 1.7523 3.9887 3.9887 4.0565 4.0565 4.6900 4.6900 k = 0.0476 0.0825-0.0000 ( 4643 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1956 -5.1956 1.4740 1.4740 1.7953 1.7953 3.9737 3.9737 4.0011 4.0011 4.6913 4.6913 k = 0.0408 0.0707-0.0000 ( 4643 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2114 -5.2114 1.5798 1.5798 1.8329 1.8329 3.9436 3.9436 3.9606 3.9606 4.6938 4.6938 k = 0.0340 0.0589-0.0000 ( 4645 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2247 -5.2247 1.6773 1.6773 1.8651 1.8651 3.8857 3.8857 3.9495 3.9495 4.6969 4.6969 k = 0.0272 0.0471-0.0000 ( 4645 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2357 -5.2357 1.7639 1.7639 1.8915 1.8915 3.8302 3.8302 3.9404 3.9404 4.7003 4.7003 k = 0.0204 0.0353-0.0000 ( 4665 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2442 -5.2442 1.8367 1.8367 1.9122 1.9122 3.7807 3.7807 3.9333 3.9333 4.7035 4.7035 k = 0.0136 0.0236-0.0000 ( 4665 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2502 -5.2502 1.8921 1.8921 1.9270 1.9270 3.7413 3.7413 3.9282 3.9282 4.7061 4.7061 k = 0.0068 0.0118-0.0000 ( 4673 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2539 -5.2539 1.9269 1.9269 1.9359 1.9359 3.7157 3.7157 3.9252 3.9252 4.7077 4.7079 k = 0.0000 0.0000 0.0000 ( 4681 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2551 -5.2551 1.9385 1.9385 1.9393 1.9393 3.7068 3.7068 3.9242 3.9242 4.7080 4.7087 k = 0.0000 0.0000 0.0000 ( 4681 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2551 -5.2551 1.9385 1.9385 1.9393 1.9393 3.7068 3.7068 3.9242 3.9242 4.7079 4.7082 k = 0.0000 0.0000 0.0136 ( 4681 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2538 -5.2538 1.9397 1.9397 1.9405 1.9405 3.7062 3.7062 3.9147 3.9147 4.7090 4.7095 k = 0.0000 0.0000 0.0272 ( 4681 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2500 -5.2500 1.9435 1.9435 1.9442 1.9442 3.7036 3.7036 3.8873 3.8873 4.7117 4.7117 k = 0.0000 0.0000 0.0409 ( 4669 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2437 -5.2437 1.9496 1.9496 1.9504 1.9504 3.6953 3.6953 3.8469 3.8469 4.7150 4.7155 k = 0.0000 0.0000 0.0545 ( 4645 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2349 -5.2349 1.9583 1.9583 1.9590 1.9590 3.6703 3.6703 3.8059 3.8059 4.7204 4.7211 k = 0.0000 0.0000 0.0681 ( 4633 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2235 -5.2235 1.9694 1.9694 1.9701 1.9701 3.6125 3.6125 3.7824 3.7824 4.7274 4.7281 k = 0.0000 0.0000 0.0817 ( 4621 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.2096 -5.2096 1.9829 1.9829 1.9837 1.9837 3.5238 3.5238 3.7765 3.7765 4.7358 4.7361 k = 0.0000 0.0000 0.0954 ( 4627 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1931 -5.1931 1.9989 1.9989 1.9997 1.9997 3.4152 3.4152 3.7794 3.7794 4.7455 4.7458 k = 0.0000 0.0000 0.1090 ( 4621 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1742 -5.1742 2.0174 2.0174 2.0181 2.0181 3.2928 3.2928 3.7868 3.7868 4.7569 4.7573 k = 0.0000 0.0000 0.1226 ( 4621 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1527 -5.1527 2.0382 2.0382 2.0390 2.0390 3.1600 3.1600 3.7970 3.7970 4.7692 4.7697 k = 0.0000 0.0000 0.1362 ( 4633 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1287 -5.1287 2.0615 2.0615 2.0623 2.0623 3.0192 3.0192 3.8095 3.8095 4.7827 4.7831 k = 0.0000 0.0000 0.1499 ( 4633 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.1021 -5.1021 2.0872 2.0872 2.0880 2.0880 2.8720 2.8720 3.8238 3.8238 4.7975 4.7978 k = 0.0000 0.0000 0.1635 ( 4657 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.0731 -5.0731 2.1154 2.1154 2.1161 2.1161 2.7197 2.7197 3.8399 3.8399 4.8132 4.8136 k = 0.0000 0.0000 0.1771 ( 4657 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.0415 -5.0415 2.1459 2.1459 2.1466 2.1466 2.5635 2.5635 3.8576 3.8576 4.8299 4.8307 k = 0.0000 0.0000 0.1907 ( 4657 PWs) bands (ev): -102.4502-102.4502-102.4499-102.4499 -5.0074 -5.0074 2.1787 2.1787 2.1795 2.1795 2.4042 2.4042 3.8769 3.8769 4.8474 4.8475 k = 0.0000 0.0000 0.2044 ( 4657 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.9708 -4.9708 2.2139 2.2139 2.2147 2.2147 2.2427 2.2427 3.8977 3.8977 4.8661 4.8663 k = 0.0000 0.0000 0.2180 ( 4651 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.9316 -4.9316 2.0795 2.0795 2.2515 2.2515 2.2523 2.2523 3.9201 3.9201 4.8841 4.8849 k = 0.0000 0.0000 0.2316 ( 4651 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.8900 -4.8900 1.9152 1.9152 2.2914 2.2914 2.2921 2.2921 3.9440 3.9440 4.9032 4.9035 k = 0.0000 0.0000 0.2452 ( 4651 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.8458 -4.8458 1.7503 1.7503 2.3335 2.3335 2.3343 2.3343 3.9694 3.9694 4.9219 4.9223 k = 0.0000 0.0000 0.2589 ( 4669 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.7991 -4.7991 1.5850 1.5850 2.3779 2.3779 2.3787 2.3787 3.9963 3.9963 4.9408 4.9410 k = 0.0000 0.0000 0.2725 ( 4668 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.7499 -4.7499 1.4199 1.4199 2.4246 2.4246 2.4254 2.4254 4.0246 4.0246 4.9592 4.9596 k = 0.0000 0.0000 0.2861 ( 4668 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.6982 -4.6982 1.2551 1.2551 2.4734 2.4734 2.4742 2.4742 4.0545 4.0545 4.9767 4.9771 k = 0.0000 0.0000 0.2997 ( 4662 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.6440 -4.6440 1.0909 1.0909 2.5244 2.5244 2.5252 2.5252 4.0858 4.0858 4.9934 4.9938 k = 0.0000 0.0000 0.3134 ( 4662 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.5873 -4.5873 0.9275 0.9275 2.5775 2.5775 2.5784 2.5784 4.1185 4.1185 5.0088 5.0090 k = 0.0000 0.0000 0.3270 ( 4662 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.5280 -4.5280 0.7651 0.7651 2.6328 2.6328 2.6336 2.6336 4.1528 4.1528 5.0228 5.0234 k = 0.0000 0.0000 0.3406 ( 4662 PWs) bands (ev): -102.4501-102.4501-102.4499-102.4499 -4.4663 -4.4663 0.6038 0.6038 2.6901 2.6901 2.6909 2.6909 4.1885 4.1885 5.0347 5.0351 k = 0.0000 0.0000 0.3542 ( 4668 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.4021 -4.4021 0.4439 0.4439 2.7493 2.7493 2.7502 2.7502 4.2257 4.2257 5.0444 5.0447 k = 0.0000 0.0000 0.3679 ( 4668 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.3354 -4.3354 0.2853 0.2853 2.8105 2.8105 2.8114 2.8114 4.2643 4.2643 5.0507 5.0515 k = 0.0000 0.0000 0.3815 ( 4662 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.2662 -4.2662 0.1283 0.1283 2.8736 2.8736 2.8745 2.8745 4.3043 4.3043 5.0543 5.0551 k = 0.0000 0.0000 0.3951 ( 4662 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.1945 -4.1945 -0.0272 -0.0272 2.9386 2.9386 2.9394 2.9394 4.3458 4.3458 5.0552 5.0554 k = 0.0000 0.0000 0.4087 ( 4662 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.1203 -4.1203 -0.1809 -0.1809 3.0052 3.0052 3.0061 3.0061 4.3888 4.3888 5.0506 5.0513 k = 0.0000 0.0000 0.4224 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -4.0436 -4.0436 -0.3329 -0.3329 3.0736 3.0736 3.0744 3.0744 4.4332 4.4332 5.0426 5.0426 k = 0.0000 0.0000 0.4360 ( 4656 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.9645 -3.9645 -0.4830 -0.4830 3.1435 3.1435 3.1444 3.1444 4.4790 4.4790 5.0302 5.0307 k = 0.0000 0.0000 0.4496 ( 4656 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.8829 -3.8829 -0.6312 -0.6312 3.2149 3.2149 3.2158 3.2158 4.5263 4.5263 5.0128 5.0128 k = 0.0000 0.0000 0.4632 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.7988 -3.7988 -0.7775 -0.7775 3.2877 3.2877 3.2886 3.2886 4.5749 4.5749 4.9906 4.9906 k = 0.0000 0.0000 0.4769 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.7123 -3.7123 -0.9218 -0.9218 3.3618 3.3618 3.3627 3.3627 4.6250 4.6250 4.9632 4.9632 k = 0.0000 0.0000 0.4905 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.6233 -3.6233 -1.0640 -1.0640 3.4370 3.4370 3.4379 3.4379 4.6765 4.6765 4.9308 4.9308 k = 0.0000 0.0000 0.5041 ( 4662 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.5319 -3.5319 -1.2042 -1.2042 3.5133 3.5133 3.5142 3.5142 4.7293 4.7293 4.8932 4.8933 k = 0.0000 0.0000 0.5177 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4380 -3.4380 -1.3422 -1.3422 3.5904 3.5904 3.5913 3.5913 4.7835 4.7835 4.8507 4.8507 k = 0.0000 0.0000 0.5314 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.3417 -3.3417 -1.4781 -1.4781 3.6682 3.6682 3.6692 3.6692 4.8035 4.8035 4.8046 4.8046 k = 0.0000 0.0000 0.5450 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.2430 -3.2430 -1.6118 -1.6118 3.7466 3.7466 3.7476 3.7476 4.7516 4.7516 4.7527 4.7527 k = 0.0000 0.0000 0.5586 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -3.1418 -3.1418 -1.7433 -1.7433 3.8253 3.8253 3.8262 3.8262 4.6956 4.6956 4.6967 4.6967 k = 0.0000 0.0000 0.5722 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -3.0383 -3.0383 -1.8725 -1.8725 3.9041 3.9041 3.9051 3.9051 4.6356 4.6356 4.6367 4.6367 k = 0.0000 0.0000 0.5859 ( 4632 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.9323 -2.9323 -1.9996 -1.9996 3.9828 3.9828 3.9837 3.9837 4.5722 4.5722 4.5732 4.5732 k = 0.0000 0.0000 0.5995 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.8239 -2.8239 -2.1243 -2.1243 4.0610 4.0610 4.0620 4.0620 4.5055 4.5055 4.5066 4.5066 k = 0.0000 0.0000 0.6131 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.7132 -2.7132 -2.2467 -2.2467 4.1387 4.1387 4.1397 4.1397 4.4362 4.4362 4.4372 4.4372 k = 0.0000 0.0000 0.6267 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.6001 -2.6001 -2.3669 -2.3669 4.2153 4.2153 4.2163 4.2163 4.3644 4.3644 4.3654 4.3654 k = 0.0000 0.0000 0.6404 ( 4662 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4847 -2.4847 -2.4847 -2.4847 4.2907 4.2907 4.2907 4.2907 4.2917 4.2917 4.2917 4.2917 k = 0.0000 0.0000 0.6404 ( 4662 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4847 -2.4847 -2.4847 -2.4847 4.2907 4.2907 4.2907 4.2907 4.2917 4.2917 4.2917 4.2917 k = 0.0119 0.0069 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4835 -2.4835 -2.4835 -2.4835 4.2802 4.2802 4.2802 4.2802 4.2898 4.2898 4.2898 4.2898 k = 0.0238 0.0137 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4799 -2.4799 -2.4799 -2.4799 4.2482 4.2482 4.2482 4.2482 4.2855 4.2855 4.2855 4.2855 k = 0.0357 0.0206 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4739 -2.4739 -2.4739 -2.4739 4.1978 4.1978 4.1978 4.1978 4.2785 4.2785 4.2785 4.2785 k = 0.0476 0.0275 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4655 -2.4655 -2.4655 -2.4655 4.1321 4.1321 4.1321 4.1321 4.2688 4.2688 4.2688 4.2688 k = 0.0595 0.0344 0.6404 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4548 -2.4548 -2.4548 -2.4548 4.0541 4.0541 4.0541 4.0541 4.2565 4.2565 4.2565 4.2565 k = 0.0714 0.0412 0.6404 ( 4640 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4416 -2.4416 -2.4416 -2.4416 3.9664 3.9664 3.9664 3.9664 4.2417 4.2417 4.2417 4.2417 k = 0.0833 0.0481 0.6404 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4261 -2.4261 -2.4261 -2.4261 3.8710 3.8710 3.8710 3.8710 4.2247 4.2247 4.2247 4.2247 k = 0.0952 0.0550 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4083 -2.4083 -2.4083 -2.4083 3.7695 3.7695 3.7695 3.7695 4.2055 4.2055 4.2055 4.2055 k = 0.1071 0.0619 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.3880 -2.3880 -2.3880 -2.3880 3.6631 3.6631 3.6631 3.6631 4.1844 4.1844 4.1844 4.1844 k = 0.1190 0.0687 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.3654 -2.3654 -2.3654 -2.3654 3.5528 3.5528 3.5528 3.5528 4.1615 4.1615 4.1615 4.1615 k = 0.1310 0.0756 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.3405 -2.3405 -2.3405 -2.3405 3.4392 3.4392 3.4392 3.4392 4.1372 4.1372 4.1372 4.1372 k = 0.1429 0.0825 0.6404 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.3133 -2.3133 -2.3133 -2.3133 3.3231 3.3231 3.3231 3.3231 4.1115 4.1115 4.1115 4.1115 k = 0.1548 0.0894 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.2837 -2.2837 -2.2837 -2.2837 3.2049 3.2049 3.2049 3.2049 4.0847 4.0847 4.0847 4.0847 k = 0.1667 0.0962 0.6404 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.2518 -2.2518 -2.2518 -2.2518 3.0850 3.0850 3.0850 3.0850 4.0570 4.0570 4.0570 4.0570 k = 0.1786 0.1031 0.6404 ( 4664 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.2177 -2.2177 -2.2177 -2.2177 2.9638 2.9638 2.9638 2.9638 4.0286 4.0286 4.0286 4.0286 k = 0.1905 0.1100 0.6404 ( 4668 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.1813 -2.1813 -2.1813 -2.1813 2.8418 2.8418 2.8418 2.8418 3.9997 3.9997 3.9997 3.9997 k = 0.2024 0.1168 0.6404 ( 4664 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.1426 -2.1426 -2.1426 -2.1426 2.7190 2.7190 2.7190 2.7190 3.9706 3.9706 3.9706 3.9706 k = 0.2143 0.1237 0.6404 ( 4668 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.1018 -2.1018 -2.1018 -2.1018 2.5959 2.5959 2.5959 2.5959 3.9413 3.9413 3.9413 3.9413 k = 0.2262 0.1306 0.6404 ( 4676 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.0588 -2.0588 -2.0588 -2.0588 2.4727 2.4727 2.4727 2.4727 3.9120 3.9120 3.9120 3.9120 k = 0.2381 0.1375 0.6404 ( 4670 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.0136 -2.0136 -2.0136 -2.0136 2.3496 2.3496 2.3496 2.3496 3.8829 3.8829 3.8829 3.8829 k = 0.2500 0.1443 0.6404 ( 4662 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.9663 -1.9663 -1.9663 -1.9663 2.2268 2.2268 2.2268 2.2268 3.8543 3.8543 3.8543 3.8543 k = 0.2619 0.1512 0.6404 ( 4666 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.9170 -1.9170 -1.9170 -1.9170 2.1046 2.1046 2.1046 2.1046 3.8261 3.8261 3.8261 3.8261 k = 0.2738 0.1581 0.6404 ( 4666 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.8657 -1.8657 -1.8657 -1.8657 1.9831 1.9831 1.9831 1.9831 3.7985 3.7985 3.7985 3.7985 k = 0.2857 0.1650 0.6404 ( 4666 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.8125 -1.8125 -1.8125 -1.8125 1.8626 1.8626 1.8626 1.8626 3.7717 3.7717 3.7717 3.7717 k = 0.2976 0.1718 0.6404 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.7575 -1.7575 -1.7575 -1.7575 1.7433 1.7433 1.7433 1.7433 3.7458 3.7458 3.7458 3.7458 k = 0.3095 0.1787 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.7007 -1.7007 -1.7007 -1.7007 1.6254 1.6254 1.6254 1.6254 3.7209 3.7209 3.7209 3.7209 k = 0.3214 0.1856 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.6423 -1.6423 -1.6423 -1.6423 1.5090 1.5090 1.5090 1.5090 3.6970 3.6970 3.6970 3.6970 k = 0.3333 0.1925 0.6404 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.5824 -1.5824 -1.5824 -1.5824 1.3945 1.3945 1.3945 1.3945 3.6743 3.6743 3.6743 3.6743 k = 0.3452 0.1993 0.6404 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.5212 -1.5212 -1.5212 -1.5212 1.2821 1.2821 1.2821 1.2821 3.6529 3.6529 3.6529 3.6529 k = 0.3571 0.2062 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.4589 -1.4589 -1.4589 -1.4589 1.1722 1.1722 1.1722 1.1722 3.6327 3.6327 3.6327 3.6327 k = 0.3690 0.2131 0.6404 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.3958 -1.3958 -1.3958 -1.3958 1.0650 1.0650 1.0650 1.0650 3.6140 3.6140 3.6140 3.6140 k = 0.3810 0.2199 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.3323 -1.3323 -1.3323 -1.3323 0.9609 0.9609 0.9609 0.9609 3.5967 3.5967 3.5967 3.5967 k = 0.3929 0.2268 0.6404 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.2687 -1.2687 -1.2687 -1.2687 0.8606 0.8606 0.8606 0.8606 3.5809 3.5809 3.5809 3.5809 k = 0.4048 0.2337 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.2058 -1.2058 -1.2058 -1.2058 0.7646 0.7646 0.7646 0.7646 3.5666 3.5666 3.5666 3.5666 k = 0.4167 0.2406 0.6404 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.1443 -1.1443 -1.1443 -1.1443 0.6738 0.6738 0.6738 0.6738 3.5539 3.5539 3.5539 3.5539 k = 0.4286 0.2474 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.0851 -1.0851 -1.0851 -1.0851 0.5891 0.5891 0.5891 0.5891 3.5428 3.5428 3.5428 3.5428 k = 0.4405 0.2543 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.0296 -1.0296 -1.0296 -1.0296 0.5121 0.5121 0.5121 0.5121 3.5334 3.5334 3.5334 3.5334 k = 0.4524 0.2612 0.6404 ( 4640 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.9795 -0.9795 -0.9795 -0.9795 0.4442 0.4442 0.4442 0.4442 3.5257 3.5257 3.5257 3.5257 k = 0.4643 0.2681 0.6404 ( 4640 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.9368 -0.9368 -0.9368 -0.9368 0.3878 0.3878 0.3878 0.3878 3.5196 3.5196 3.5196 3.5196 k = 0.4762 0.2749 0.6404 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.9039 -0.9039 -0.9039 -0.9039 0.3450 0.3450 0.3450 0.3450 3.5153 3.5153 3.5153 3.5153 k = 0.4881 0.2818 0.6404 ( 4640 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8829 -0.8829 -0.8829 -0.8829 0.3181 0.3181 0.3181 0.3181 3.5127 3.5127 3.5127 3.5127 k = 0.5000 0.2887 0.6404 ( 4636 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8758 -0.8758 -0.8758 -0.8758 0.3089 0.3089 0.3089 0.3089 3.5118 3.5118 3.5118 3.5118 k = 0.5000 0.2887 0.6404 ( 4636 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8758 -0.8758 -0.8758 -0.8758 0.3089 0.3089 0.3089 0.3089 3.5118 3.5118 3.5118 3.5118 k = 0.4933 0.3002 0.6404 ( 4640 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8747 -0.8747 -0.8747 -0.8747 0.3092 0.3092 0.3092 0.3092 3.5027 3.5027 3.5028 3.5028 k = 0.4867 0.3118 0.6404 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8714 -0.8714 -0.8714 -0.8714 0.3101 0.3101 0.3101 0.3101 3.4760 3.4760 3.4761 3.4761 k = 0.4800 0.3233 0.6404 ( 4648 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8660 -0.8660 -0.8660 -0.8660 0.3116 0.3116 0.3116 0.3116 3.4332 3.4332 3.4334 3.4334 k = 0.4733 0.3349 0.6404 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8584 -0.8584 -0.8583 -0.8583 0.3136 0.3136 0.3136 0.3136 3.3767 3.3767 3.3770 3.3770 k = 0.4667 0.3464 0.6404 ( 4640 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8486 -0.8486 -0.8486 -0.8486 0.3160 0.3160 0.3160 0.3160 3.3092 3.3092 3.3094 3.3094 k = 0.4600 0.3580 0.6404 ( 4640 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8367 -0.8367 -0.8367 -0.8367 0.3188 0.3188 0.3188 0.3188 3.2329 3.2329 3.2333 3.2333 k = 0.4533 0.3695 0.6404 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8227 -0.8227 -0.8227 -0.8227 0.3217 0.3217 0.3217 0.3217 3.1504 3.1504 3.1508 3.1508 k = 0.4467 0.3811 0.6404 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8067 -0.8067 -0.8066 -0.8066 0.3246 0.3246 0.3246 0.3246 3.0636 3.0636 3.0639 3.0639 k = 0.4400 0.3926 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.7885 -0.7885 -0.7885 -0.7885 0.3274 0.3274 0.3274 0.3274 2.9742 2.9742 2.9746 2.9746 k = 0.4333 0.4041 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.7684 -0.7684 -0.7683 -0.7683 0.3297 0.3297 0.3297 0.3297 2.8837 2.8837 2.8841 2.8841 k = 0.4267 0.4157 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.7463 -0.7463 -0.7462 -0.7462 0.3314 0.3314 0.3314 0.3314 2.7935 2.7935 2.7939 2.7939 k = 0.4200 0.4272 0.6404 ( 4648 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.7223 -0.7223 -0.7222 -0.7222 0.3320 0.3320 0.3321 0.3321 2.7047 2.7047 2.7052 2.7052 k = 0.4133 0.4388 0.6404 ( 4648 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.6965 -0.6965 -0.6964 -0.6964 0.3314 0.3314 0.3314 0.3314 2.6184 2.6184 2.6188 2.6188 k = 0.4067 0.4503 0.6404 ( 4648 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.6690 -0.6690 -0.6690 -0.6690 0.3291 0.3291 0.3292 0.3292 2.5355 2.5355 2.5360 2.5360 k = 0.4000 0.4619 0.6404 ( 4652 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.6400 -0.6400 -0.6399 -0.6399 0.3249 0.3249 0.3249 0.3249 2.4570 2.4570 2.4575 2.4575 k = 0.3933 0.4734 0.6404 ( 4648 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.6097 -0.6097 -0.6096 -0.6096 0.3183 0.3183 0.3183 0.3183 2.3837 2.3837 2.3842 2.3842 k = 0.3867 0.4850 0.6404 ( 4648 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.5783 -0.5783 -0.5781 -0.5781 0.3091 0.3091 0.3092 0.3092 2.3165 2.3165 2.3170 2.3170 k = 0.3800 0.4965 0.6404 ( 4652 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.5461 -0.5461 -0.5460 -0.5460 0.2973 0.2973 0.2973 0.2973 2.2560 2.2560 2.2565 2.2565 k = 0.3733 0.5081 0.6404 ( 4656 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.5137 -0.5137 -0.5136 -0.5136 0.2828 0.2828 0.2829 0.2829 2.2029 2.2029 2.2035 2.2035 k = 0.3667 0.5196 0.6404 ( 4652 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.4819 -0.4819 -0.4817 -0.4817 0.2661 0.2661 0.2661 0.2661 2.1577 2.1577 2.1583 2.1583 k = 0.3600 0.5312 0.6404 ( 4648 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.4514 -0.4514 -0.4513 -0.4513 0.2479 0.2479 0.2479 0.2479 2.1208 2.1208 2.1213 2.1213 k = 0.3533 0.5427 0.6404 ( 4640 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.4239 -0.4239 -0.4238 -0.4238 0.2295 0.2295 0.2295 0.2295 2.0923 2.0923 2.0928 2.0928 k = 0.3467 0.5543 0.6404 ( 4640 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.4012 -0.4012 -0.4010 -0.4010 0.2130 0.2130 0.2130 0.2130 2.0721 2.0721 2.0727 2.0727 k = 0.3400 0.5658 0.6404 ( 4640 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.3857 -0.3857 -0.3855 -0.3855 0.2009 0.2009 0.2009 0.2009 2.0603 2.0603 2.0608 2.0608 k = 0.3333 0.5774 0.6404 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.3800 -0.3800 -0.3798 -0.3798 0.1962 0.1962 0.1962 0.1962 2.0564 2.0564 2.0570 2.0570 k = 0.3333 0.5774 0.6404 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.3800 -0.3800 -0.3798 -0.3798 0.1962 0.1962 0.1962 0.1962 2.0564 2.0564 2.0570 2.0570 k = 0.3265 0.5656 0.6404 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.3865 -0.3865 -0.3863 -0.3863 0.2018 0.2018 0.2018 0.2018 2.0603 2.0603 2.0608 2.0608 k = 0.3197 0.5538 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.4063 -0.4063 -0.4061 -0.4061 0.2192 0.2192 0.2192 0.2192 2.0716 2.0716 2.0721 2.0721 k = 0.3129 0.5420 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.4386 -0.4386 -0.4384 -0.4384 0.2481 0.2481 0.2481 0.2481 2.0897 2.0897 2.0902 2.0902 k = 0.3061 0.5302 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.4815 -0.4815 -0.4813 -0.4813 0.2872 0.2872 0.2872 0.2872 2.1140 2.1140 2.1146 2.1146 k = 0.2993 0.5184 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.5327 -0.5327 -0.5326 -0.5326 0.3347 0.3347 0.3348 0.3348 2.1442 2.1442 2.1447 2.1447 k = 0.2925 0.5067 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.5902 -0.5902 -0.5901 -0.5901 0.3892 0.3892 0.3892 0.3892 2.1796 2.1796 2.1801 2.1801 k = 0.2857 0.4949 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.6522 -0.6522 -0.6521 -0.6521 0.4493 0.4493 0.4493 0.4493 2.2198 2.2198 2.2203 2.2203 k = 0.2789 0.4831 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.7176 -0.7176 -0.7175 -0.7175 0.5141 0.5141 0.5142 0.5142 2.2642 2.2642 2.2648 2.2648 k = 0.2721 0.4713 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.7852 -0.7852 -0.7851 -0.7851 0.5830 0.5830 0.5831 0.5831 2.3127 2.3127 2.3132 2.3132 k = 0.2653 0.4595 0.6404 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8543 -0.8543 -0.8542 -0.8542 0.6554 0.6554 0.6555 0.6555 2.3646 2.3646 2.3652 2.3652 k = 0.2585 0.4477 0.6404 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.9242 -0.9242 -0.9242 -0.9242 0.7311 0.7311 0.7312 0.7312 2.4198 2.4198 2.4204 2.4204 k = 0.2517 0.4360 0.6404 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.9945 -0.9945 -0.9945 -0.9945 0.8097 0.8097 0.8098 0.8098 2.4779 2.4779 2.4785 2.4785 k = 0.2449 0.4242 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.0648 -1.0648 -1.0648 -1.0648 0.8910 0.8910 0.8912 0.8912 2.5386 2.5386 2.5392 2.5392 k = 0.2381 0.4124 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.1347 -1.1347 -1.1346 -1.1346 0.9749 0.9749 0.9750 0.9750 2.6017 2.6017 2.6022 2.6022 k = 0.2313 0.4006 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.2039 -1.2039 -1.2039 -1.2039 1.0612 1.0612 1.0613 1.0613 2.6668 2.6668 2.6673 2.6673 k = 0.2245 0.3888 0.6404 ( 4630 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.2723 -1.2723 -1.2723 -1.2723 1.1498 1.1498 1.1499 1.1499 2.7337 2.7337 2.7342 2.7342 k = 0.2177 0.3770 0.6404 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.3396 -1.3396 -1.3396 -1.3396 1.2405 1.2405 1.2407 1.2407 2.8021 2.8021 2.8027 2.8027 k = 0.2109 0.3653 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.4057 -1.4057 -1.4057 -1.4057 1.3334 1.3334 1.3335 1.3335 2.8719 2.8719 2.8724 2.8724 k = 0.2041 0.3535 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.4704 -1.4704 -1.4704 -1.4704 1.4282 1.4282 1.4284 1.4284 2.9427 2.9427 2.9432 2.9432 k = 0.1973 0.3417 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.5337 -1.5337 -1.5337 -1.5337 1.5249 1.5249 1.5251 1.5251 3.0142 3.0142 3.0148 3.0148 k = 0.1905 0.3299 0.6404 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.5953 -1.5953 -1.5953 -1.5953 1.6235 1.6235 1.6237 1.6237 3.0863 3.0863 3.0869 3.0869 k = 0.1837 0.3181 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.6553 -1.6553 -1.6553 -1.6553 1.7238 1.7238 1.7240 1.7240 3.1587 3.1587 3.1592 3.1592 k = 0.1769 0.3063 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.7135 -1.7135 -1.7135 -1.7135 1.8258 1.8258 1.8260 1.8260 3.2310 3.2310 3.2315 3.2315 k = 0.1701 0.2946 0.6404 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.7699 -1.7699 -1.7699 -1.7699 1.9294 1.9294 1.9296 1.9296 3.3029 3.3029 3.3035 3.3035 k = 0.1633 0.2828 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.8245 -1.8245 -1.8244 -1.8244 2.0344 2.0344 2.0346 2.0346 3.3742 3.3742 3.3748 3.3748 k = 0.1565 0.2710 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.8770 -1.8770 -1.8770 -1.8770 2.1408 2.1408 2.1410 2.1410 3.4446 3.4446 3.4452 3.4452 k = 0.1497 0.2592 0.6404 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.9276 -1.9276 -1.9276 -1.9276 2.2484 2.2484 2.2486 2.2486 3.5137 3.5137 3.5143 3.5143 k = 0.1429 0.2474 0.6404 ( 4660 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.9762 -1.9762 -1.9762 -1.9762 2.3572 2.3572 2.3574 2.3574 3.5812 3.5812 3.5818 3.5818 k = 0.1361 0.2357 0.6404 ( 4664 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.0227 -2.0227 -2.0227 -2.0227 2.4670 2.4670 2.4672 2.4672 3.6469 3.6469 3.6474 3.6474 k = 0.1293 0.2239 0.6404 ( 4668 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.0671 -2.0671 -2.0670 -2.0670 2.5776 2.5776 2.5778 2.5778 3.7103 3.7103 3.7108 3.7108 k = 0.1224 0.2121 0.6404 ( 4672 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.1093 -2.1093 -2.1093 -2.1093 2.6890 2.6890 2.6892 2.6892 3.7712 3.7712 3.7717 3.7717 k = 0.1156 0.2003 0.6404 ( 4668 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.1494 -2.1494 -2.1494 -2.1494 2.8008 2.8008 2.8011 2.8011 3.8293 3.8293 3.8298 3.8298 k = 0.1088 0.1885 0.6404 ( 4666 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.1873 -2.1873 -2.1873 -2.1873 2.9130 2.9130 2.9133 2.9133 3.8843 3.8843 3.8848 3.8848 k = 0.1020 0.1767 0.6404 ( 4666 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.2230 -2.2230 -2.2230 -2.2230 3.0253 3.0253 3.0255 3.0255 3.9361 3.9361 3.9366 3.9366 k = 0.0952 0.1650 0.6404 ( 4662 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.2565 -2.2565 -2.2565 -2.2565 3.1374 3.1374 3.1376 3.1376 3.9844 3.9844 3.9849 3.9849 k = 0.0884 0.1532 0.6404 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.2877 -2.2877 -2.2877 -2.2877 3.2490 3.2490 3.2492 3.2492 4.0291 4.0291 4.0296 4.0296 k = 0.0816 0.1414 0.6404 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.3167 -2.3167 -2.3167 -2.3167 3.3598 3.3598 3.3600 3.3600 4.0701 4.0701 4.0706 4.0706 k = 0.0748 0.1296 0.6404 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.3434 -2.3434 -2.3434 -2.3434 3.4692 3.4692 3.4695 3.4695 4.1074 4.1074 4.1078 4.1078 k = 0.0680 0.1178 0.6404 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.3679 -2.3679 -2.3679 -2.3679 3.5769 3.5769 3.5771 3.5771 4.1410 4.1410 4.1414 4.1414 k = 0.0612 0.1060 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.3900 -2.3900 -2.3900 -2.3900 3.6821 3.6821 3.6823 3.6823 4.1709 4.1709 4.1712 4.1712 k = 0.0544 0.0943 0.6404 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4098 -2.4098 -2.4098 -2.4098 3.7841 3.7841 3.7843 3.7843 4.1972 4.1972 4.1975 4.1975 k = 0.0476 0.0825 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4273 -2.4273 -2.4273 -2.4273 3.8819 3.8819 3.8821 3.8821 4.2200 4.2200 4.2202 4.2202 k = 0.0408 0.0707 0.6404 ( 4634 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4425 -2.4425 -2.4425 -2.4425 3.9743 3.9743 3.9744 3.9744 4.2393 4.2393 4.2396 4.2396 k = 0.0340 0.0589 0.6404 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4554 -2.4554 -2.4554 -2.4554 4.0595 4.0595 4.0596 4.0596 4.2555 4.2555 4.2557 4.2557 k = 0.0272 0.0471 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4659 -2.4659 -2.4659 -2.4659 4.1355 4.1355 4.1356 4.1356 4.2685 4.2685 4.2687 4.2687 k = 0.0204 0.0353 0.6404 ( 4642 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4741 -2.4741 -2.4741 -2.4741 4.1997 4.1997 4.1999 4.1999 4.2785 4.2785 4.2786 4.2786 k = 0.0136 0.0236 0.6404 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4800 -2.4800 -2.4800 -2.4800 4.2491 4.2491 4.2492 4.2492 4.2856 4.2856 4.2856 4.2856 k = 0.0068 0.0118 0.6404 ( 4654 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4835 -2.4835 -2.4835 -2.4835 4.2804 4.2804 4.2804 4.2804 4.2898 4.2898 4.2898 4.2898 k = 0.0000 0.0000 0.6404 ( 4662 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4847 -2.4847 -2.4847 -2.4847 4.2907 4.2907 4.2907 4.2907 4.2917 4.2917 4.2917 4.2917 k = 0.5000 0.2887 0.6404 ( 4636 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8758 -0.8758 -0.8758 -0.8758 0.3089 0.3089 0.3089 0.3089 3.5118 3.5118 3.5118 3.5118 k = 0.5000 0.2887 0.6267 ( 4632 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.9756 -0.9756 -0.7785 -0.7785 0.2099 0.2099 0.4149 0.4149 3.4006 3.4006 3.6247 3.6247 k = 0.5000 0.2887 0.6131 ( 4636 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.0762 -1.0762 -0.6873 -0.6873 0.1214 0.1214 0.5260 0.5260 3.2910 3.2910 3.7391 3.7391 k = 0.5000 0.2887 0.5995 ( 4640 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.1766 -1.1766 -0.6091 -0.6091 0.0502 0.0502 0.6412 0.6412 3.1832 3.1832 3.8549 3.8549 k = 0.5000 0.2887 0.5859 ( 4640 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.2759 -1.2759 -0.5562 -0.5562 0.0086 0.0086 0.7597 0.7597 3.0771 3.0771 3.9721 3.9721 k = 0.5000 0.2887 0.5722 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.3740 -1.3740 -0.5427 -0.5427 0.0110 0.0110 0.8813 0.8813 2.9730 2.9730 4.0904 4.0904 k = 0.5000 0.2887 0.5586 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.4705 -1.4705 -0.5710 -0.5710 0.0593 0.0593 1.0056 1.0056 2.8708 2.8708 4.2099 4.2099 k = 0.5000 0.2887 0.5450 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.5652 -1.5652 -0.6278 -0.6278 0.1406 0.1406 1.1324 1.1324 2.7706 2.7706 4.3304 4.3304 k = 0.5000 0.2887 0.5314 ( 4652 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.6580 -1.6580 -0.6999 -0.6999 0.2415 0.2415 1.2616 1.2616 2.6724 2.6724 4.4517 4.4517 k = 0.5000 0.2887 0.5177 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.7488 -1.7488 -0.7791 -0.7791 0.3538 0.3538 1.3930 1.3930 2.5763 2.5763 4.5738 4.5738 k = 0.5000 0.2887 0.5041 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.8375 -1.8375 -0.8614 -0.8614 0.4735 0.4735 1.5265 1.5265 2.4824 2.4824 4.6964 4.6964 k = 0.5000 0.2887 0.4905 ( 4646 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.9242 -1.9242 -0.9446 -0.9446 0.5983 0.5983 1.6621 1.6621 2.3906 2.3906 4.6687 4.6687 k = 0.5000 0.2887 0.4769 ( 4660 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.0087 -2.0087 -1.0275 -1.0275 0.7271 0.7271 1.7997 1.7997 2.3010 2.3010 4.5962 4.5962 k = 0.5000 0.2887 0.4632 ( 4660 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.0909 -2.0909 -1.1095 -1.1095 0.8591 0.8591 1.9391 1.9391 2.2136 2.2136 4.5255 4.5255 k = 0.5000 0.2887 0.4496 ( 4664 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.1710 -2.1710 -1.1901 -1.1901 0.9939 0.9939 2.0803 2.0803 2.1285 2.1285 4.4565 4.4565 k = 0.5000 0.2887 0.4360 ( 4658 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.2488 -2.2488 -1.2689 -1.2689 1.1310 1.1310 2.0457 2.0457 2.2232 2.2232 4.3894 4.3894 k = 0.5000 0.2887 0.4224 ( 4664 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -2.3243 -2.3243 -1.3459 -1.3459 1.2702 1.2702 1.9653 1.9653 2.3677 2.3677 4.3243 4.3243 k = 0.5000 0.2887 0.4087 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -2.3975 -2.3975 -1.4209 -1.4209 1.4113 1.4113 1.8871 1.8871 2.5138 2.5138 4.2610 4.2610 k = 0.5000 0.2887 0.3951 ( 4646 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -2.4684 -2.4684 -1.4938 -1.4938 1.5542 1.5542 1.8114 1.8114 2.6613 2.6613 4.1998 4.1998 k = 0.5000 0.2887 0.3815 ( 4654 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -2.5370 -2.5370 -1.5644 -1.5644 1.6985 1.6985 1.7381 1.7381 2.8102 2.8102 4.1406 4.1406 k = 0.5000 0.2887 0.3679 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -2.6032 -2.6032 -1.6328 -1.6328 1.6671 1.6671 1.8442 1.8442 2.9603 2.9603 4.0835 4.0835 k = 0.5000 0.2887 0.3542 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -2.6671 -2.6671 -1.6990 -1.6990 1.5987 1.5987 1.9911 1.9911 3.1115 3.1115 4.0287 4.0287 k = 0.5000 0.2887 0.3406 ( 4652 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -2.7287 -2.7287 -1.7627 -1.7627 1.5326 1.5326 2.1388 2.1388 3.2638 3.2638 3.9761 3.9761 k = 0.5000 0.2887 0.3270 ( 4648 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -2.7879 -2.7879 -1.8241 -1.8241 1.4691 1.4691 2.2872 2.2872 3.4170 3.4170 3.9260 3.9260 k = 0.5000 0.2887 0.3134 ( 4646 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -2.8447 -2.8447 -1.8832 -1.8832 1.4080 1.4080 2.4359 2.4359 3.5708 3.5708 3.8786 3.8786 k = 0.5000 0.2887 0.2997 ( 4648 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -2.8991 -2.8991 -1.9398 -1.9398 1.3495 1.3495 2.5844 2.5844 3.7253 3.7253 3.8340 3.8340 k = 0.5000 0.2887 0.2861 ( 4648 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -2.9512 -2.9512 -1.9939 -1.9939 1.2934 1.2934 2.7320 2.7320 3.7929 3.7929 3.8802 3.8802 k = 0.5000 0.2887 0.2725 ( 4648 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.0008 -3.0008 -2.0457 -2.0457 1.2399 1.2399 2.8777 2.8777 3.7561 3.7561 4.0353 4.0353 k = 0.5000 0.2887 0.2589 ( 4640 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.0481 -3.0481 -2.0949 -2.0949 1.1890 1.1890 3.0195 3.0195 3.7252 3.7252 4.1904 4.1904 k = 0.5000 0.2887 0.2452 ( 4646 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.0929 -3.0929 -2.1417 -2.1417 1.1406 1.1406 3.1537 3.1537 3.7038 3.7038 4.3453 4.3453 k = 0.5000 0.2887 0.2316 ( 4650 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.1354 -3.1354 -2.1860 -2.1860 1.0947 1.0947 3.2720 3.2720 3.6997 3.6997 4.4997 4.4997 k = 0.5000 0.2887 0.2180 ( 4652 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.1755 -3.1755 -2.2279 -2.2279 1.0514 1.0514 3.3593 3.3593 3.7276 3.7276 4.6534 4.6534 k = 0.5000 0.2887 0.2044 ( 4652 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.2131 -3.2131 -2.2672 -2.2672 1.0108 1.0108 3.4032 3.4032 3.7997 3.7997 4.8059 4.8059 k = 0.5000 0.2887 0.1907 ( 4652 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.2483 -3.2483 -2.3040 -2.3040 0.9727 0.9727 3.4128 3.4128 3.9061 3.9061 4.9570 4.9570 k = 0.5000 0.2887 0.1771 ( 4652 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.2811 -3.2811 -2.3383 -2.3383 0.9372 0.9372 3.4054 3.4054 4.0291 4.0291 5.1063 5.1063 k = 0.5000 0.2887 0.1635 ( 4656 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.3115 -3.3115 -2.3701 -2.3701 0.9043 0.9043 3.3911 3.3911 4.1579 4.1579 5.2532 5.2532 k = 0.5000 0.2887 0.1499 ( 4652 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.3395 -3.3395 -2.3993 -2.3993 0.8740 0.8740 3.3742 3.3742 4.2874 4.2874 5.3972 5.3972 k = 0.5000 0.2887 0.1362 ( 4642 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.3650 -3.3650 -2.4261 -2.4261 0.8463 0.8463 3.3568 3.3568 4.4144 4.4144 5.5377 5.5377 k = 0.5000 0.2887 0.1226 ( 4646 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.3881 -3.3881 -2.4503 -2.4503 0.8212 0.8212 3.3400 3.3400 4.5370 4.5370 5.6740 5.6740 k = 0.5000 0.2887 0.1090 ( 4644 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4088 -3.4088 -2.4719 -2.4719 0.7988 0.7988 3.3243 3.3243 4.6534 4.6534 5.8051 5.8051 k = 0.5000 0.2887 0.0954 ( 4644 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4271 -3.4271 -2.4910 -2.4910 0.7790 0.7790 3.3101 3.3101 4.7619 4.7619 5.9299 5.9299 k = 0.5000 0.2887 0.0817 ( 4642 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4429 -3.4429 -2.5076 -2.5076 0.7619 0.7619 3.2975 3.2975 4.8609 4.8609 6.0470 6.0470 k = 0.5000 0.2887 0.0681 ( 4642 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4563 -3.4563 -2.5216 -2.5216 0.7473 0.7473 3.2867 3.2867 4.9486 4.9486 6.1546 6.1546 k = 0.5000 0.2887 0.0545 ( 4644 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4672 -3.4672 -2.5331 -2.5331 0.7354 0.7354 3.2778 3.2778 5.0234 5.0234 6.2504 6.2504 k = 0.5000 0.2887 0.0409 ( 4648 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4758 -3.4758 -2.5420 -2.5420 0.7262 0.7262 3.2708 3.2708 5.0837 5.0837 6.3313 6.3313 k = 0.5000 0.2887 0.0272 ( 4648 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4818 -3.4818 -2.5484 -2.5484 0.7196 0.7196 3.2658 3.2658 5.1279 5.1279 6.3936 6.3936 k = 0.5000 0.2887 0.0136 ( 4648 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4855 -3.4855 -2.5522 -2.5522 0.7156 0.7156 3.2628 3.2628 5.1550 5.1550 6.4333 6.4333 k = 0.5000 0.2887-0.0000 ( 4644 PWs) bands (ev): -102.4501-102.4501-102.4500-102.4500 -3.4867 -3.4867 -2.5535 -2.5535 0.7143 0.7143 3.2618 3.2618 5.1641 5.1641 6.4469 6.4469 k = 0.3333 0.5774-0.0000 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.7597 -2.7597 -2.7596 -2.7596 -0.9487 -0.9487 5.7956 5.7956 5.7956 5.7956 6.2015 6.2024 k = 0.3333 0.5774 0.0136 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.7585 -2.7585 -2.7584 -2.7584 -0.9473 -0.9473 5.7816 5.7816 5.7816 5.7816 6.2088 6.2088 k = 0.3333 0.5774 0.0272 ( 4656 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.7548 -2.7548 -2.7547 -2.7547 -0.9431 -0.9431 5.7423 5.7423 5.7423 5.7423 6.2283 6.2286 k = 0.3333 0.5774 0.0409 ( 4659 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.7488 -2.7488 -2.7487 -2.7487 -0.9362 -0.9362 5.6829 5.6829 5.6830 5.6830 6.2547 6.2549 k = 0.3333 0.5774 0.0545 ( 4665 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.7403 -2.7403 -2.7402 -2.7402 -0.9265 -0.9265 5.6084 5.6084 5.6085 5.6085 6.2842 6.2842 k = 0.3333 0.5774 0.0681 ( 4665 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.7293 -2.7293 -2.7293 -2.7293 -0.9140 -0.9140 5.5218 5.5218 5.5219 5.5219 6.3142 6.3146 k = 0.3333 0.5774 0.0817 ( 4665 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.7160 -2.7160 -2.7159 -2.7159 -0.8988 -0.8988 5.4253 5.4253 5.4254 5.4254 6.3436 6.3436 k = 0.3333 0.5774 0.0954 ( 4668 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.7002 -2.7002 -2.7001 -2.7001 -0.8808 -0.8808 5.3203 5.3203 5.3205 5.3205 6.3719 6.3719 k = 0.3333 0.5774 0.1090 ( 4674 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.6820 -2.6820 -2.6820 -2.6820 -0.8600 -0.8600 5.2081 5.2081 5.2082 5.2082 6.3991 6.3991 k = 0.3333 0.5774 0.1226 ( 4674 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.6614 -2.6614 -2.6613 -2.6613 -0.8364 -0.8364 5.0894 5.0894 5.0896 5.0896 6.4251 6.4251 k = 0.3333 0.5774 0.1362 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.6384 -2.6384 -2.6383 -2.6383 -0.8101 -0.8101 4.9652 4.9652 4.9654 4.9654 6.4504 6.4508 k = 0.3333 0.5774 0.1499 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.6130 -2.6130 -2.6129 -2.6129 -0.7810 -0.7810 4.8362 4.8362 4.8364 4.8364 6.4749 6.4755 k = 0.3333 0.5774 0.1635 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.5851 -2.5851 -2.5850 -2.5850 -0.7492 -0.7492 4.7031 4.7031 4.7033 4.7033 6.4989 6.4994 k = 0.3333 0.5774 0.1771 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.5549 -2.5549 -2.5548 -2.5548 -0.7146 -0.7146 4.5665 4.5665 4.5667 4.5667 6.5221 6.5226 k = 0.3333 0.5774 0.1907 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.5222 -2.5222 -2.5221 -2.5221 -0.6773 -0.6773 4.4270 4.4270 4.4271 4.4271 6.5455 6.5461 k = 0.3333 0.5774 0.2044 ( 4641 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4871 -2.4871 -2.4870 -2.4870 -0.6372 -0.6372 4.2850 4.2850 4.2852 4.2852 6.5689 6.5692 k = 0.3333 0.5774 0.2180 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4497 -2.4497 -2.4496 -2.4496 -0.5943 -0.5943 4.1411 4.1411 4.1413 4.1413 6.5917 6.5924 k = 0.3333 0.5774 0.2316 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.4098 -2.4098 -2.4097 -2.4097 -0.5487 -0.5487 3.9957 3.9957 3.9958 3.9958 6.4895 6.4895 k = 0.3333 0.5774 0.2452 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.3676 -2.3676 -2.3675 -2.3675 -0.5004 -0.5004 3.8491 3.8491 3.8492 3.8492 6.3407 6.3407 k = 0.3333 0.5774 0.2589 ( 4653 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.3230 -2.3230 -2.3229 -2.3229 -0.4493 -0.4493 3.7017 3.7017 3.7018 3.7018 6.1894 6.1894 k = 0.3333 0.5774 0.2725 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.2760 -2.2760 -2.2759 -2.2759 -0.3955 -0.3955 3.5538 3.5538 3.5539 3.5539 6.0360 6.0360 k = 0.3333 0.5774 0.2861 ( 4653 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.2266 -2.2266 -2.2265 -2.2265 -0.3390 -0.3390 3.4057 3.4057 3.4058 3.4058 5.8811 5.8811 k = 0.3333 0.5774 0.2997 ( 4647 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.1749 -2.1749 -2.1748 -2.1748 -0.2798 -0.2798 3.2576 3.2576 3.2577 3.2577 5.7249 5.7249 k = 0.3333 0.5774 0.3134 ( 4647 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.1208 -2.1208 -2.1207 -2.1207 -0.2178 -0.2178 3.1098 3.1098 3.1099 3.1099 5.5678 5.5678 k = 0.3333 0.5774 0.3270 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.0644 -2.0644 -2.0643 -2.0643 -0.1532 -0.1532 2.9624 2.9624 2.9625 2.9625 5.4102 5.4102 k = 0.3333 0.5774 0.3406 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -2.0057 -2.0057 -2.0056 -2.0056 -0.0858 -0.0858 2.8156 2.8156 2.8157 2.8157 5.2524 5.2524 k = 0.3333 0.5774 0.3542 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.9447 -1.9447 -1.9446 -1.9446 -0.0158 -0.0158 2.6697 2.6697 2.6698 2.6698 5.0945 5.0945 k = 0.3333 0.5774 0.3679 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.8813 -1.8813 -1.8812 -1.8812 0.0569 0.0569 2.5247 2.5247 2.5248 2.5248 4.9368 4.9368 k = 0.3333 0.5774 0.3815 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.8157 -1.8157 -1.8156 -1.8156 0.1324 0.1324 2.3808 2.3808 2.3809 2.3809 4.7796 4.7796 k = 0.3333 0.5774 0.3951 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.7478 -1.7478 -1.7477 -1.7477 0.2104 0.2104 2.2382 2.2382 2.2382 2.2382 4.6230 4.6230 k = 0.3333 0.5774 0.4087 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.6777 -1.6777 -1.6776 -1.6776 0.2912 0.2912 2.0969 2.0969 2.0969 2.0969 4.4673 4.4673 k = 0.3333 0.5774 0.4224 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.6054 -1.6054 -1.6053 -1.6053 0.3745 0.3745 1.9570 1.9570 1.9571 1.9571 4.3125 4.3125 k = 0.3333 0.5774 0.4360 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.5309 -1.5309 -1.5308 -1.5308 0.4606 0.4606 1.8188 1.8188 1.8189 1.8189 4.1589 4.1589 k = 0.3333 0.5774 0.4496 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.4543 -1.4543 -1.4542 -1.4542 0.5492 0.5492 1.6823 1.6823 1.6824 1.6824 4.0065 4.0065 k = 0.3333 0.5774 0.4632 ( 4650 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.3757 -1.3757 -1.3756 -1.3756 0.6404 0.6404 1.5476 1.5476 1.5477 1.5477 3.8555 3.8555 k = 0.3333 0.5774 0.4769 ( 4653 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.2950 -1.2950 -1.2949 -1.2949 0.7343 0.7343 1.4148 1.4148 1.4149 1.4149 3.7059 3.7059 k = 0.3333 0.5774 0.4905 ( 4647 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.2125 -1.2125 -1.2123 -1.2123 0.8307 0.8307 1.2842 1.2842 1.2843 1.2843 3.5580 3.5580 k = 0.3333 0.5774 0.5041 ( 4641 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.1281 -1.1281 -1.1280 -1.1280 0.9297 0.9297 1.1558 1.1558 1.1559 1.1559 3.4117 3.4117 k = 0.3333 0.5774 0.5177 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -1.0422 -1.0422 -1.0421 -1.0421 1.0299 1.0299 1.0300 1.0300 1.0313 1.0313 3.2672 3.2672 k = 0.3333 0.5774 0.5314 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.9549 -0.9549 -0.9548 -0.9548 0.9068 0.9068 0.9069 0.9069 1.1354 1.1354 3.1245 3.1245 k = 0.3333 0.5774 0.5450 ( 4632 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.8666 -0.8666 -0.8665 -0.8665 0.7868 0.7868 0.7869 0.7869 1.2420 1.2420 2.9838 2.9838 k = 0.3333 0.5774 0.5586 ( 4626 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.7779 -0.7779 -0.7778 -0.7778 0.6706 0.6706 0.6707 0.6707 1.3511 1.3511 2.8450 2.8450 k = 0.3333 0.5774 0.5722 ( 4638 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.6897 -0.6897 -0.6896 -0.6896 0.5591 0.5591 0.5591 0.5591 1.4626 1.4626 2.7082 2.7082 k = 0.3333 0.5774 0.5859 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.6036 -0.6036 -0.6034 -0.6034 0.4538 0.4538 0.4539 0.4539 1.5767 1.5767 2.5736 2.5736 k = 0.3333 0.5774 0.5995 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.5223 -0.5223 -0.5221 -0.5221 0.3577 0.3577 0.3577 0.3577 1.6931 1.6931 2.4410 2.4410 k = 0.3333 0.5774 0.6131 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.4512 -0.4512 -0.4510 -0.4510 0.2759 0.2759 0.2760 0.2760 1.8119 1.8119 2.3107 2.3107 k = 0.3333 0.5774 0.6267 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.3995 -0.3995 -0.3993 -0.3993 0.2179 0.2179 0.2179 0.2179 1.9332 1.9332 2.1826 2.1826 k = 0.3333 0.5774 0.6404 ( 4644 PWs) bands (ev): -102.4500-102.4500-102.4500-102.4500 -0.3800 -0.3800 -0.3798 -0.3798 0.1962 0.1962 0.1962 0.1962 2.0564 2.0564 2.0570 2.0570 Writing output data file Be.save init_run : 0.33s CPU 0.46s WALL ( 1 calls) electrons : 37.45s CPU 38.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 37.44s CPU 38.13s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 382 calls) cegterg : 33.00s CPU 33.43s WALL ( 398 calls) Called by sum_band: Called by *egterg: h_psi : 25.91s CPU 26.37s WALL ( 5115 calls) s_psi : 0.24s CPU 0.22s WALL ( 5115 calls) g_psi : 0.08s CPU 0.08s WALL ( 4335 calls) cdiaghg : 7.94s CPU 8.16s WALL ( 4717 calls) cegterg:over : 0.82s CPU 0.82s WALL ( 4335 calls) cegterg:upda : 0.76s CPU 0.77s WALL ( 4335 calls) cegterg:last : 0.44s CPU 0.45s WALL ( 1132 calls) cdiaghg:chol : 0.36s CPU 0.48s WALL ( 4717 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 4717 calls) cdiaghg:para : 0.64s CPU 0.60s WALL ( 9434 calls) Called by h_psi: h_psi:vloc : 25.27s CPU 25.68s WALL ( 5115 calls) h_psi:vnl : 0.61s CPU 0.65s WALL ( 5115 calls) add_vuspsi : 0.23s CPU 0.25s WALL ( 5115 calls) General routines calbec : 0.37s CPU 0.39s WALL ( 5115 calls) fft : 0.00s CPU 0.01s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 22.92s CPU 23.47s WALL ( 227132 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.11s WALL ( 764 calls) Parallel routines fft_scatter : 7.66s CPU 7.99s WALL ( 227154 calls) PWSCF : 44.58s CPU 54.24s WALL This run was terminated on: 14:24: 9 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=