Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:13 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: ./RbI.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 43 24 7 1276 548 91 Max 45 25 9 1278 559 94 Sum 1565 885 277 45961 19933 3287 bravais-lattice index = 14 lattice parameter (alat) = 8.6738 a.u. unit-cell volume = 652.5812 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.673842 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Rb 9.00 85.46780 Rb( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 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 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 269 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 2) = ( 0.0000000 0.0142857 -0.0000000), wk = 0.0037175 k( 3) = ( 0.0000000 0.0285714 -0.0000000), wk = 0.0037175 k( 4) = ( 0.0000000 0.0428571 -0.0000000), wk = 0.0037175 k( 5) = ( 0.0000000 0.0571429 -0.0000000), wk = 0.0037175 k( 6) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0037175 k( 7) = ( 0.0000000 0.0857143 -0.0000000), wk = 0.0037175 k( 8) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0037175 k( 9) = ( 0.0000000 0.1142857 -0.0000000), wk = 0.0037175 k( 10) = ( 0.0000000 0.1285714 -0.0000000), wk = 0.0037175 k( 11) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0037175 k( 12) = ( 0.0000000 0.1571429 -0.0000000), wk = 0.0037175 k( 13) = ( 0.0000000 0.1714286 -0.0000000), wk = 0.0037175 k( 14) = ( 0.0000000 0.1857143 -0.0000000), wk = 0.0037175 k( 15) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0037175 k( 16) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0037175 k( 17) = ( 0.0000000 0.2285714 -0.0000000), wk = 0.0037175 k( 18) = ( 0.0000000 0.2428571 -0.0000000), wk = 0.0037175 k( 19) = ( 0.0000000 0.2571429 -0.0000000), wk = 0.0037175 k( 20) = ( 0.0000000 0.2714286 -0.0000000), wk = 0.0037175 k( 21) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0037175 k( 22) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0037175 k( 23) = ( 0.0000000 0.3142857 -0.0000000), wk = 0.0037175 k( 24) = ( 0.0000000 0.3285714 -0.0000000), wk = 0.0037175 k( 25) = ( 0.0000000 0.3428571 -0.0000000), wk = 0.0037175 k( 26) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0037175 k( 27) = ( 0.0000000 0.3714286 -0.0000000), wk = 0.0037175 k( 28) = ( 0.0000000 0.3857143 -0.0000000), wk = 0.0037175 k( 29) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0037175 k( 30) = ( 0.0000000 0.4142857 -0.0000000), wk = 0.0037175 k( 31) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0037175 k( 32) = ( 0.0000000 0.4428571 -0.0000000), wk = 0.0037175 k( 33) = ( 0.0000000 0.4571429 -0.0000000), wk = 0.0037175 k( 34) = ( 0.0000000 0.4714286 -0.0000000), wk = 0.0037175 k( 35) = ( 0.0000000 0.4857143 -0.0000000), wk = 0.0037175 k( 36) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037175 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037175 k( 38) = ( 0.0142857 0.5000000 -0.0000000), wk = 0.0037175 k( 39) = ( 0.0285714 0.5000000 -0.0000000), wk = 0.0037175 k( 40) = ( 0.0428571 0.5000000 -0.0000000), wk = 0.0037175 k( 41) = ( 0.0571429 0.5000000 -0.0000000), wk = 0.0037175 k( 42) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0037175 k( 43) = ( 0.0857143 0.5000000 -0.0000000), wk = 0.0037175 k( 44) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0037175 k( 45) = ( 0.1142857 0.5000000 -0.0000000), wk = 0.0037175 k( 46) = ( 0.1285714 0.5000000 -0.0000000), wk = 0.0037175 k( 47) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0037175 k( 48) = ( 0.1571429 0.5000000 -0.0000000), wk = 0.0037175 k( 49) = ( 0.1714286 0.5000000 -0.0000000), wk = 0.0037175 k( 50) = ( 0.1857143 0.5000000 -0.0000000), wk = 0.0037175 k( 51) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0037175 k( 52) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0037175 k( 53) = ( 0.2285714 0.5000000 -0.0000000), wk = 0.0037175 k( 54) = ( 0.2428571 0.5000000 -0.0000000), wk = 0.0037175 k( 55) = ( 0.2571429 0.5000000 -0.0000000), wk = 0.0037175 k( 56) = ( 0.2714286 0.5000000 -0.0000000), wk = 0.0037175 k( 57) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0037175 k( 58) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0037175 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0037175 k( 60) = ( 0.3285714 0.5000000 -0.0000000), wk = 0.0037175 k( 61) = ( 0.3428571 0.5000000 -0.0000000), wk = 0.0037175 k( 62) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0037175 k( 63) = ( 0.3714286 0.5000000 -0.0000000), wk = 0.0037175 k( 64) = ( 0.3857143 0.5000000 -0.0000000), wk = 0.0037175 k( 65) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0037175 k( 66) = ( 0.4142857 0.5000000 -0.0000000), wk = 0.0037175 k( 67) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0037175 k( 68) = ( 0.4428571 0.5000000 -0.0000000), wk = 0.0037175 k( 69) = ( 0.4571429 0.5000000 -0.0000000), wk = 0.0037175 k( 70) = ( 0.4714286 0.5000000 -0.0000000), wk = 0.0037175 k( 71) = ( 0.4857143 0.5000000 -0.0000000), wk = 0.0037175 k( 72) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037175 k( 73) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037175 k( 74) = ( 0.4897959 0.4897959 -0.0000000), wk = 0.0037175 k( 75) = ( 0.4795918 0.4795918 -0.0000000), wk = 0.0037175 k( 76) = ( 0.4693878 0.4693878 -0.0000000), wk = 0.0037175 k( 77) = ( 0.4591837 0.4591837 -0.0000000), wk = 0.0037175 k( 78) = ( 0.4489796 0.4489796 -0.0000000), wk = 0.0037175 k( 79) = ( 0.4387755 0.4387755 -0.0000000), wk = 0.0037175 k( 80) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0037175 k( 81) = ( 0.4183674 0.4183673 -0.0000000), wk = 0.0037175 k( 82) = ( 0.4081633 0.4081633 -0.0000000), wk = 0.0037175 k( 83) = ( 0.3979592 0.3979592 -0.0000000), wk = 0.0037175 k( 84) = ( 0.3877551 0.3877551 -0.0000000), wk = 0.0037175 k( 85) = ( 0.3775510 0.3775510 -0.0000000), wk = 0.0037175 k( 86) = ( 0.3673469 0.3673469 -0.0000000), wk = 0.0037175 k( 87) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0037175 k( 88) = ( 0.3469388 0.3469388 -0.0000000), wk = 0.0037175 k( 89) = ( 0.3367347 0.3367347 -0.0000000), wk = 0.0037175 k( 90) = ( 0.3265306 0.3265306 -0.0000000), wk = 0.0037175 k( 91) = ( 0.3163265 0.3163265 -0.0000000), wk = 0.0037175 k( 92) = ( 0.3061224 0.3061224 -0.0000000), wk = 0.0037175 k( 93) = ( 0.2959184 0.2959184 -0.0000000), wk = 0.0037175 k( 94) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0037175 k( 95) = ( 0.2755102 0.2755102 -0.0000000), wk = 0.0037175 k( 96) = ( 0.2653061 0.2653061 -0.0000000), wk = 0.0037175 k( 97) = ( 0.2551020 0.2551020 -0.0000000), wk = 0.0037175 k( 98) = ( 0.2448980 0.2448980 -0.0000000), wk = 0.0037175 k( 99) = ( 0.2346939 0.2346939 -0.0000000), wk = 0.0037175 k( 100) = ( 0.2244898 0.2244898 -0.0000000), wk = 0.0037175 k( 101) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0037175 k( 102) = ( 0.2040816 0.2040816 -0.0000000), wk = 0.0037175 k( 103) = ( 0.1938776 0.1938775 -0.0000000), wk = 0.0037175 k( 104) = ( 0.1836735 0.1836735 -0.0000000), wk = 0.0037175 k( 105) = ( 0.1734694 0.1734694 -0.0000000), wk = 0.0037175 k( 106) = ( 0.1632653 0.1632653 -0.0000000), wk = 0.0037175 k( 107) = ( 0.1530612 0.1530612 -0.0000000), wk = 0.0037175 k( 108) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0037175 k( 109) = ( 0.1326531 0.1326531 -0.0000000), wk = 0.0037175 k( 110) = ( 0.1224490 0.1224490 -0.0000000), wk = 0.0037175 k( 111) = ( 0.1122449 0.1122449 -0.0000000), wk = 0.0037175 k( 112) = ( 0.1020408 0.1020408 -0.0000000), wk = 0.0037175 k( 113) = ( 0.0918367 0.0918367 -0.0000000), wk = 0.0037175 k( 114) = ( 0.0816327 0.0816326 -0.0000000), wk = 0.0037175 k( 115) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0037175 k( 116) = ( 0.0612245 0.0612245 -0.0000000), wk = 0.0037175 k( 117) = ( 0.0510204 0.0510204 -0.0000000), wk = 0.0037175 k( 118) = ( 0.0408163 0.0408163 -0.0000000), wk = 0.0037175 k( 119) = ( 0.0306122 0.0306122 -0.0000000), wk = 0.0037175 k( 120) = ( 0.0204082 0.0204082 -0.0000000), wk = 0.0037175 k( 121) = ( 0.0102041 0.0102041 -0.0000000), wk = 0.0037175 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 124) = ( 0.0083333 0.0083333 0.0083333), wk = 0.0037175 k( 125) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0037175 k( 126) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0037175 k( 127) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0037175 k( 128) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0037175 k( 129) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0037175 k( 130) = ( 0.0583333 0.0583333 0.0583333), wk = 0.0037175 k( 131) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0037175 k( 132) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0037175 k( 133) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0037175 k( 134) = ( 0.0916667 0.0916667 0.0916667), wk = 0.0037175 k( 135) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0037175 k( 136) = ( 0.1083333 0.1083333 0.1083333), wk = 0.0037175 k( 137) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0037175 k( 138) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0037175 k( 139) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0037175 k( 140) = ( 0.1416667 0.1416667 0.1416667), wk = 0.0037175 k( 141) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0037175 k( 142) = ( 0.1583333 0.1583333 0.1583333), wk = 0.0037175 k( 143) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0037175 k( 144) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0037175 k( 145) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0037175 k( 146) = ( 0.1916667 0.1916667 0.1916667), wk = 0.0037175 k( 147) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0037175 k( 148) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0037175 k( 149) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0037175 k( 150) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0037175 k( 151) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0037175 k( 152) = ( 0.2416667 0.2416667 0.2416667), wk = 0.0037175 k( 153) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037175 k( 154) = ( 0.2583333 0.2583333 0.2583333), wk = 0.0037175 k( 155) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0037175 k( 156) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0037175 k( 157) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0037175 k( 158) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0037175 k( 159) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0037175 k( 160) = ( 0.3083333 0.3083333 0.3083333), wk = 0.0037175 k( 161) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0037175 k( 162) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0037175 k( 163) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0037175 k( 164) = ( 0.3416667 0.3416667 0.3416667), wk = 0.0037175 k( 165) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0037175 k( 166) = ( 0.3583333 0.3583333 0.3583333), wk = 0.0037175 k( 167) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0037175 k( 168) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0037175 k( 169) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0037175 k( 170) = ( 0.3916667 0.3916667 0.3916667), wk = 0.0037175 k( 171) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0037175 k( 172) = ( 0.4083333 0.4083333 0.4083333), wk = 0.0037175 k( 173) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0037175 k( 174) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0037175 k( 175) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0037175 k( 176) = ( 0.4416667 0.4416667 0.4416667), wk = 0.0037175 k( 177) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0037175 k( 178) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0037175 k( 179) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0037175 k( 180) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0037175 k( 181) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0037175 k( 182) = ( 0.4916667 0.4916667 0.4916667), wk = 0.0037175 k( 183) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 185) = ( 0.4897959 0.5000000 0.4897959), wk = 0.0037175 k( 186) = ( 0.4795918 0.5000000 0.4795918), wk = 0.0037175 k( 187) = ( 0.4693878 0.5000000 0.4693878), wk = 0.0037175 k( 188) = ( 0.4591837 0.5000000 0.4591837), wk = 0.0037175 k( 189) = ( 0.4489796 0.5000000 0.4489796), wk = 0.0037175 k( 190) = ( 0.4387755 0.5000000 0.4387755), wk = 0.0037175 k( 191) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0037175 k( 192) = ( 0.4183674 0.5000000 0.4183673), wk = 0.0037175 k( 193) = ( 0.4081633 0.5000000 0.4081633), wk = 0.0037175 k( 194) = ( 0.3979592 0.5000000 0.3979592), wk = 0.0037175 k( 195) = ( 0.3877551 0.5000000 0.3877551), wk = 0.0037175 k( 196) = ( 0.3775510 0.5000000 0.3775510), wk = 0.0037175 k( 197) = ( 0.3673469 0.5000000 0.3673469), wk = 0.0037175 k( 198) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0037175 k( 199) = ( 0.3469388 0.5000000 0.3469388), wk = 0.0037175 k( 200) = ( 0.3367347 0.5000000 0.3367347), wk = 0.0037175 k( 201) = ( 0.3265306 0.5000000 0.3265306), wk = 0.0037175 k( 202) = ( 0.3163265 0.5000000 0.3163265), wk = 0.0037175 k( 203) = ( 0.3061224 0.5000000 0.3061224), wk = 0.0037175 k( 204) = ( 0.2959184 0.5000000 0.2959184), wk = 0.0037175 k( 205) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0037175 k( 206) = ( 0.2755102 0.5000000 0.2755102), wk = 0.0037175 k( 207) = ( 0.2653061 0.5000000 0.2653061), wk = 0.0037175 k( 208) = ( 0.2551020 0.5000000 0.2551020), wk = 0.0037175 k( 209) = ( 0.2448980 0.5000000 0.2448980), wk = 0.0037175 k( 210) = ( 0.2346939 0.5000000 0.2346939), wk = 0.0037175 k( 211) = ( 0.2244898 0.5000000 0.2244898), wk = 0.0037175 k( 212) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0037175 k( 213) = ( 0.2040816 0.5000000 0.2040816), wk = 0.0037175 k( 214) = ( 0.1938776 0.5000000 0.1938775), wk = 0.0037175 k( 215) = ( 0.1836735 0.5000000 0.1836735), wk = 0.0037175 k( 216) = ( 0.1734694 0.5000000 0.1734694), wk = 0.0037175 k( 217) = ( 0.1632653 0.5000000 0.1632653), wk = 0.0037175 k( 218) = ( 0.1530612 0.5000000 0.1530612), wk = 0.0037175 k( 219) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0037175 k( 220) = ( 0.1326531 0.5000000 0.1326531), wk = 0.0037175 k( 221) = ( 0.1224490 0.5000000 0.1224490), wk = 0.0037175 k( 222) = ( 0.1122449 0.5000000 0.1122449), wk = 0.0037175 k( 223) = ( 0.1020408 0.5000000 0.1020408), wk = 0.0037175 k( 224) = ( 0.0918367 0.5000000 0.0918367), wk = 0.0037175 k( 225) = ( 0.0816327 0.5000000 0.0816326), wk = 0.0037175 k( 226) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0037175 k( 227) = ( 0.0612245 0.5000000 0.0612245), wk = 0.0037175 k( 228) = ( 0.0510204 0.5000000 0.0510204), wk = 0.0037175 k( 229) = ( 0.0408163 0.5000000 0.0408163), wk = 0.0037175 k( 230) = ( 0.0306122 0.5000000 0.0306122), wk = 0.0037175 k( 231) = ( 0.0204082 0.5000000 0.0204082), wk = 0.0037175 k( 232) = ( 0.0102041 0.5000000 0.0102041), wk = 0.0037175 k( 233) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037175 k( 234) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037175 k( 235) = ( 0.5000000 0.5000000 0.0142857), wk = 0.0037175 k( 236) = ( 0.5000000 0.5000000 0.0285714), wk = 0.0037175 k( 237) = ( 0.5000000 0.5000000 0.0428571), wk = 0.0037175 k( 238) = ( 0.5000000 0.5000000 0.0571429), wk = 0.0037175 k( 239) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0037175 k( 240) = ( 0.5000000 0.5000000 0.0857143), wk = 0.0037175 k( 241) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0037175 k( 242) = ( 0.5000000 0.5000000 0.1142857), wk = 0.0037175 k( 243) = ( 0.5000000 0.5000000 0.1285714), wk = 0.0037175 k( 244) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0037175 k( 245) = ( 0.5000000 0.5000000 0.1571429), wk = 0.0037175 k( 246) = ( 0.5000000 0.5000000 0.1714286), wk = 0.0037175 k( 247) = ( 0.5000000 0.5000000 0.1857143), wk = 0.0037175 k( 248) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0037175 k( 249) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0037175 k( 250) = ( 0.5000000 0.5000000 0.2285714), wk = 0.0037175 k( 251) = ( 0.5000000 0.5000000 0.2428571), wk = 0.0037175 k( 252) = ( 0.5000000 0.5000000 0.2571429), wk = 0.0037175 k( 253) = ( 0.5000000 0.5000000 0.2714286), wk = 0.0037175 k( 254) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0037175 k( 255) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0037175 k( 256) = ( 0.5000000 0.5000000 0.3142857), wk = 0.0037175 k( 257) = ( 0.5000000 0.5000000 0.3285714), wk = 0.0037175 k( 258) = ( 0.5000000 0.5000000 0.3428571), wk = 0.0037175 k( 259) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0037175 k( 260) = ( 0.5000000 0.5000000 0.3714286), wk = 0.0037175 k( 261) = ( 0.5000000 0.5000000 0.3857143), wk = 0.0037175 k( 262) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0037175 k( 263) = ( 0.5000000 0.5000000 0.4142857), wk = 0.0037175 k( 264) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0037175 k( 265) = ( 0.5000000 0.5000000 0.4428571), wk = 0.0037175 k( 266) = ( 0.5000000 0.5000000 0.4571429), wk = 0.0037175 k( 267) = ( 0.5000000 0.5000000 0.4714286), wk = 0.0037175 k( 268) = ( 0.5000000 0.5000000 0.4857143), wk = 0.0037175 k( 269) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 2) = ( 0.0000000 0.0142857 0.0000000), wk = 0.0037175 k( 3) = ( 0.0000000 0.0285714 0.0000000), wk = 0.0037175 k( 4) = ( 0.0000000 0.0428571 0.0000000), wk = 0.0037175 k( 5) = ( 0.0000000 0.0571429 0.0000000), wk = 0.0037175 k( 6) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0037175 k( 7) = ( 0.0000000 0.0857143 0.0000000), wk = 0.0037175 k( 8) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0037175 k( 9) = ( 0.0000000 0.1142857 0.0000000), wk = 0.0037175 k( 10) = ( 0.0000000 0.1285714 0.0000000), wk = 0.0037175 k( 11) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0037175 k( 12) = ( 0.0000000 0.1571429 0.0000000), wk = 0.0037175 k( 13) = ( 0.0000000 0.1714286 0.0000000), wk = 0.0037175 k( 14) = ( 0.0000000 0.1857143 0.0000000), wk = 0.0037175 k( 15) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0037175 k( 16) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0037175 k( 17) = ( 0.0000000 0.2285714 0.0000000), wk = 0.0037175 k( 18) = ( 0.0000000 0.2428571 0.0000000), wk = 0.0037175 k( 19) = ( 0.0000000 0.2571429 0.0000000), wk = 0.0037175 k( 20) = ( 0.0000000 0.2714286 0.0000000), wk = 0.0037175 k( 21) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0037175 k( 22) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0037175 k( 23) = ( 0.0000000 0.3142857 0.0000000), wk = 0.0037175 k( 24) = ( 0.0000000 0.3285714 0.0000000), wk = 0.0037175 k( 25) = ( 0.0000000 0.3428571 0.0000000), wk = 0.0037175 k( 26) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0037175 k( 27) = ( 0.0000000 0.3714286 0.0000000), wk = 0.0037175 k( 28) = ( 0.0000000 0.3857143 0.0000000), wk = 0.0037175 k( 29) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0037175 k( 30) = ( 0.0000000 0.4142857 0.0000000), wk = 0.0037175 k( 31) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0037175 k( 32) = ( 0.0000000 0.4428571 0.0000000), wk = 0.0037175 k( 33) = ( 0.0000000 0.4571429 0.0000000), wk = 0.0037175 k( 34) = ( 0.0000000 0.4714286 0.0000000), wk = 0.0037175 k( 35) = ( 0.0000000 0.4857143 0.0000000), wk = 0.0037175 k( 36) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037175 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037175 k( 38) = ( 0.0142857 0.5000000 0.0000000), wk = 0.0037175 k( 39) = ( 0.0285714 0.5000000 0.0000000), wk = 0.0037175 k( 40) = ( 0.0428571 0.5000000 0.0000000), wk = 0.0037175 k( 41) = ( 0.0571429 0.5000000 0.0000000), wk = 0.0037175 k( 42) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0037175 k( 43) = ( 0.0857143 0.5000000 0.0000000), wk = 0.0037175 k( 44) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0037175 k( 45) = ( 0.1142857 0.5000000 0.0000000), wk = 0.0037175 k( 46) = ( 0.1285714 0.5000000 0.0000000), wk = 0.0037175 k( 47) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0037175 k( 48) = ( 0.1571429 0.5000000 0.0000000), wk = 0.0037175 k( 49) = ( 0.1714286 0.5000000 0.0000000), wk = 0.0037175 k( 50) = ( 0.1857143 0.5000000 0.0000000), wk = 0.0037175 k( 51) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0037175 k( 52) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0037175 k( 53) = ( 0.2285714 0.5000000 0.0000000), wk = 0.0037175 k( 54) = ( 0.2428571 0.5000000 0.0000000), wk = 0.0037175 k( 55) = ( 0.2571429 0.5000000 0.0000000), wk = 0.0037175 k( 56) = ( 0.2714286 0.5000000 0.0000000), wk = 0.0037175 k( 57) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0037175 k( 58) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0037175 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0037175 k( 60) = ( 0.3285714 0.5000000 0.0000000), wk = 0.0037175 k( 61) = ( 0.3428571 0.5000000 0.0000000), wk = 0.0037175 k( 62) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0037175 k( 63) = ( 0.3714286 0.5000000 0.0000000), wk = 0.0037175 k( 64) = ( 0.3857143 0.5000000 0.0000000), wk = 0.0037175 k( 65) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0037175 k( 66) = ( 0.4142857 0.5000000 0.0000000), wk = 0.0037175 k( 67) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0037175 k( 68) = ( 0.4428571 0.5000000 0.0000000), wk = 0.0037175 k( 69) = ( 0.4571429 0.5000000 0.0000000), wk = 0.0037175 k( 70) = ( 0.4714286 0.5000000 0.0000000), wk = 0.0037175 k( 71) = ( 0.4857143 0.5000000 0.0000000), wk = 0.0037175 k( 72) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037175 k( 73) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037175 k( 74) = ( 0.4897959 0.4897959 0.0000000), wk = 0.0037175 k( 75) = ( 0.4795918 0.4795918 0.0000000), wk = 0.0037175 k( 76) = ( 0.4693878 0.4693878 0.0000000), wk = 0.0037175 k( 77) = ( 0.4591837 0.4591837 0.0000000), wk = 0.0037175 k( 78) = ( 0.4489796 0.4489796 0.0000000), wk = 0.0037175 k( 79) = ( 0.4387755 0.4387755 0.0000000), wk = 0.0037175 k( 80) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0037175 k( 81) = ( 0.4183674 0.4183674 0.0000000), wk = 0.0037175 k( 82) = ( 0.4081633 0.4081633 0.0000000), wk = 0.0037175 k( 83) = ( 0.3979592 0.3979592 0.0000000), wk = 0.0037175 k( 84) = ( 0.3877551 0.3877551 0.0000000), wk = 0.0037175 k( 85) = ( 0.3775510 0.3775510 0.0000000), wk = 0.0037175 k( 86) = ( 0.3673469 0.3673469 0.0000000), wk = 0.0037175 k( 87) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0037175 k( 88) = ( 0.3469388 0.3469388 0.0000000), wk = 0.0037175 k( 89) = ( 0.3367347 0.3367347 0.0000000), wk = 0.0037175 k( 90) = ( 0.3265306 0.3265306 0.0000000), wk = 0.0037175 k( 91) = ( 0.3163265 0.3163265 0.0000000), wk = 0.0037175 k( 92) = ( 0.3061224 0.3061224 0.0000000), wk = 0.0037175 k( 93) = ( 0.2959184 0.2959184 0.0000000), wk = 0.0037175 k( 94) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0037175 k( 95) = ( 0.2755102 0.2755102 0.0000000), wk = 0.0037175 k( 96) = ( 0.2653061 0.2653061 0.0000000), wk = 0.0037175 k( 97) = ( 0.2551020 0.2551020 0.0000000), wk = 0.0037175 k( 98) = ( 0.2448980 0.2448980 0.0000000), wk = 0.0037175 k( 99) = ( 0.2346939 0.2346939 0.0000000), wk = 0.0037175 k( 100) = ( 0.2244898 0.2244898 0.0000000), wk = 0.0037175 k( 101) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0037175 k( 102) = ( 0.2040816 0.2040816 0.0000000), wk = 0.0037175 k( 103) = ( 0.1938776 0.1938776 0.0000000), wk = 0.0037175 k( 104) = ( 0.1836735 0.1836735 0.0000000), wk = 0.0037175 k( 105) = ( 0.1734694 0.1734694 0.0000000), wk = 0.0037175 k( 106) = ( 0.1632653 0.1632653 0.0000000), wk = 0.0037175 k( 107) = ( 0.1530612 0.1530612 0.0000000), wk = 0.0037175 k( 108) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0037175 k( 109) = ( 0.1326531 0.1326531 0.0000000), wk = 0.0037175 k( 110) = ( 0.1224490 0.1224490 0.0000000), wk = 0.0037175 k( 111) = ( 0.1122449 0.1122449 0.0000000), wk = 0.0037175 k( 112) = ( 0.1020408 0.1020408 0.0000000), wk = 0.0037175 k( 113) = ( 0.0918367 0.0918367 0.0000000), wk = 0.0037175 k( 114) = ( 0.0816327 0.0816327 0.0000000), wk = 0.0037175 k( 115) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0037175 k( 116) = ( 0.0612245 0.0612245 0.0000000), wk = 0.0037175 k( 117) = ( 0.0510204 0.0510204 0.0000000), wk = 0.0037175 k( 118) = ( 0.0408163 0.0408163 0.0000000), wk = 0.0037175 k( 119) = ( 0.0306122 0.0306122 0.0000000), wk = 0.0037175 k( 120) = ( 0.0204082 0.0204082 0.0000000), wk = 0.0037175 k( 121) = ( 0.0102041 0.0102041 0.0000000), wk = 0.0037175 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 124) = ( 0.0083333 0.0083333 0.0083333), wk = 0.0037175 k( 125) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0037175 k( 126) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0037175 k( 127) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0037175 k( 128) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0037175 k( 129) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0037175 k( 130) = ( 0.0583333 0.0583333 0.0583333), wk = 0.0037175 k( 131) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0037175 k( 132) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0037175 k( 133) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0037175 k( 134) = ( 0.0916667 0.0916667 0.0916667), wk = 0.0037175 k( 135) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0037175 k( 136) = ( 0.1083333 0.1083333 0.1083333), wk = 0.0037175 k( 137) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0037175 k( 138) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0037175 k( 139) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0037175 k( 140) = ( 0.1416667 0.1416667 0.1416667), wk = 0.0037175 k( 141) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0037175 k( 142) = ( 0.1583333 0.1583333 0.1583333), wk = 0.0037175 k( 143) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0037175 k( 144) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0037175 k( 145) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0037175 k( 146) = ( 0.1916667 0.1916667 0.1916667), wk = 0.0037175 k( 147) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0037175 k( 148) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0037175 k( 149) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0037175 k( 150) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0037175 k( 151) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0037175 k( 152) = ( 0.2416667 0.2416667 0.2416667), wk = 0.0037175 k( 153) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037175 k( 154) = ( 0.2583333 0.2583333 0.2583333), wk = 0.0037175 k( 155) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0037175 k( 156) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0037175 k( 157) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0037175 k( 158) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0037175 k( 159) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0037175 k( 160) = ( 0.3083333 0.3083333 0.3083333), wk = 0.0037175 k( 161) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0037175 k( 162) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0037175 k( 163) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0037175 k( 164) = ( 0.3416667 0.3416667 0.3416667), wk = 0.0037175 k( 165) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0037175 k( 166) = ( 0.3583333 0.3583333 0.3583333), wk = 0.0037175 k( 167) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0037175 k( 168) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0037175 k( 169) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0037175 k( 170) = ( 0.3916667 0.3916667 0.3916667), wk = 0.0037175 k( 171) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0037175 k( 172) = ( 0.4083333 0.4083333 0.4083333), wk = 0.0037175 k( 173) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0037175 k( 174) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0037175 k( 175) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0037175 k( 176) = ( 0.4416667 0.4416667 0.4416667), wk = 0.0037175 k( 177) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0037175 k( 178) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0037175 k( 179) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0037175 k( 180) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0037175 k( 181) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0037175 k( 182) = ( 0.4916667 0.4916667 0.4916667), wk = 0.0037175 k( 183) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 185) = ( 0.4897959 0.5000000 0.4897959), wk = 0.0037175 k( 186) = ( 0.4795918 0.5000000 0.4795918), wk = 0.0037175 k( 187) = ( 0.4693878 0.5000000 0.4693878), wk = 0.0037175 k( 188) = ( 0.4591837 0.5000000 0.4591837), wk = 0.0037175 k( 189) = ( 0.4489796 0.5000000 0.4489796), wk = 0.0037175 k( 190) = ( 0.4387755 0.5000000 0.4387755), wk = 0.0037175 k( 191) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0037175 k( 192) = ( 0.4183674 0.5000000 0.4183674), wk = 0.0037175 k( 193) = ( 0.4081633 0.5000000 0.4081633), wk = 0.0037175 k( 194) = ( 0.3979592 0.5000000 0.3979592), wk = 0.0037175 k( 195) = ( 0.3877551 0.5000000 0.3877551), wk = 0.0037175 k( 196) = ( 0.3775510 0.5000000 0.3775510), wk = 0.0037175 k( 197) = ( 0.3673469 0.5000000 0.3673469), wk = 0.0037175 k( 198) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0037175 k( 199) = ( 0.3469388 0.5000000 0.3469388), wk = 0.0037175 k( 200) = ( 0.3367347 0.5000000 0.3367347), wk = 0.0037175 k( 201) = ( 0.3265306 0.5000000 0.3265306), wk = 0.0037175 k( 202) = ( 0.3163265 0.5000000 0.3163265), wk = 0.0037175 k( 203) = ( 0.3061224 0.5000000 0.3061224), wk = 0.0037175 k( 204) = ( 0.2959184 0.5000000 0.2959184), wk = 0.0037175 k( 205) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0037175 k( 206) = ( 0.2755102 0.5000000 0.2755102), wk = 0.0037175 k( 207) = ( 0.2653061 0.5000000 0.2653061), wk = 0.0037175 k( 208) = ( 0.2551020 0.5000000 0.2551020), wk = 0.0037175 k( 209) = ( 0.2448980 0.5000000 0.2448980), wk = 0.0037175 k( 210) = ( 0.2346939 0.5000000 0.2346939), wk = 0.0037175 k( 211) = ( 0.2244898 0.5000000 0.2244898), wk = 0.0037175 k( 212) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0037175 k( 213) = ( 0.2040816 0.5000000 0.2040816), wk = 0.0037175 k( 214) = ( 0.1938776 0.5000000 0.1938776), wk = 0.0037175 k( 215) = ( 0.1836735 0.5000000 0.1836735), wk = 0.0037175 k( 216) = ( 0.1734694 0.5000000 0.1734694), wk = 0.0037175 k( 217) = ( 0.1632653 0.5000000 0.1632653), wk = 0.0037175 k( 218) = ( 0.1530612 0.5000000 0.1530612), wk = 0.0037175 k( 219) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0037175 k( 220) = ( 0.1326531 0.5000000 0.1326531), wk = 0.0037175 k( 221) = ( 0.1224490 0.5000000 0.1224490), wk = 0.0037175 k( 222) = ( 0.1122449 0.5000000 0.1122449), wk = 0.0037175 k( 223) = ( 0.1020408 0.5000000 0.1020408), wk = 0.0037175 k( 224) = ( 0.0918367 0.5000000 0.0918367), wk = 0.0037175 k( 225) = ( 0.0816327 0.5000000 0.0816327), wk = 0.0037175 k( 226) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0037175 k( 227) = ( 0.0612245 0.5000000 0.0612245), wk = 0.0037175 k( 228) = ( 0.0510204 0.5000000 0.0510204), wk = 0.0037175 k( 229) = ( 0.0408163 0.5000000 0.0408163), wk = 0.0037175 k( 230) = ( 0.0306122 0.5000000 0.0306122), wk = 0.0037175 k( 231) = ( 0.0204082 0.5000000 0.0204082), wk = 0.0037175 k( 232) = ( 0.0102041 0.5000000 0.0102041), wk = 0.0037175 k( 233) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037175 k( 234) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037175 k( 235) = ( 0.5000000 0.5000000 0.0142857), wk = 0.0037175 k( 236) = ( 0.5000000 0.5000000 0.0285714), wk = 0.0037175 k( 237) = ( 0.5000000 0.5000000 0.0428571), wk = 0.0037175 k( 238) = ( 0.5000000 0.5000000 0.0571429), wk = 0.0037175 k( 239) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0037175 k( 240) = ( 0.5000000 0.5000000 0.0857143), wk = 0.0037175 k( 241) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0037175 k( 242) = ( 0.5000000 0.5000000 0.1142857), wk = 0.0037175 k( 243) = ( 0.5000000 0.5000000 0.1285714), wk = 0.0037175 k( 244) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0037175 k( 245) = ( 0.5000000 0.5000000 0.1571429), wk = 0.0037175 k( 246) = ( 0.5000000 0.5000000 0.1714286), wk = 0.0037175 k( 247) = ( 0.5000000 0.5000000 0.1857143), wk = 0.0037175 k( 248) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0037175 k( 249) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0037175 k( 250) = ( 0.5000000 0.5000000 0.2285714), wk = 0.0037175 k( 251) = ( 0.5000000 0.5000000 0.2428571), wk = 0.0037175 k( 252) = ( 0.5000000 0.5000000 0.2571429), wk = 0.0037175 k( 253) = ( 0.5000000 0.5000000 0.2714286), wk = 0.0037175 k( 254) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0037175 k( 255) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0037175 k( 256) = ( 0.5000000 0.5000000 0.3142857), wk = 0.0037175 k( 257) = ( 0.5000000 0.5000000 0.3285714), wk = 0.0037175 k( 258) = ( 0.5000000 0.5000000 0.3428571), wk = 0.0037175 k( 259) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0037175 k( 260) = ( 0.5000000 0.5000000 0.3714286), wk = 0.0037175 k( 261) = ( 0.5000000 0.5000000 0.3857143), wk = 0.0037175 k( 262) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0037175 k( 263) = ( 0.5000000 0.5000000 0.4142857), wk = 0.0037175 k( 264) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0037175 k( 265) = ( 0.5000000 0.5000000 0.4428571), wk = 0.0037175 k( 266) = ( 0.5000000 0.5000000 0.4571429), wk = 0.0037175 k( 267) = ( 0.5000000 0.5000000 0.4714286), wk = 0.0037175 k( 268) = ( 0.5000000 0.5000000 0.4857143), wk = 0.0037175 k( 269) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 Dense grid: 45961 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19933 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 144, 24) NL pseudopotentials 0.07 Mb ( 72, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1277) G-vector shells 0.00 Mb ( 293) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 144, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./RbI.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.7 secs Computing kpt #: 9 total cpu time spent up to now is 4.0 secs Computing kpt #: 10 total cpu time spent up to now is 4.3 secs Computing kpt #: 11 total cpu time spent up to now is 4.6 secs Computing kpt #: 12 total cpu time spent up to now is 4.8 secs Computing kpt #: 13 total cpu time spent up to now is 5.0 secs Computing kpt #: 14 total cpu time spent up to now is 5.2 secs Computing kpt #: 15 total cpu time spent up to now is 5.4 secs Computing kpt #: 16 total cpu time spent up to now is 5.6 secs Computing kpt #: 17 total cpu time spent up to now is 5.7 secs Computing kpt #: 18 total cpu time spent up to now is 5.9 secs Computing kpt #: 19 total cpu time spent up to now is 6.1 secs Computing kpt #: 20 total cpu time spent up to now is 6.2 secs Computing kpt #: 21 total cpu time spent up to now is 6.5 secs Computing kpt #: 22 total cpu time spent up to now is 6.8 secs Computing kpt #: 23 total cpu time spent up to now is 7.0 secs Computing kpt #: 24 total cpu time spent up to now is 7.2 secs Computing kpt #: 25 total cpu time spent up to now is 7.5 secs Computing kpt #: 26 total cpu time spent up to now is 7.7 secs Computing kpt #: 27 total cpu time spent up to now is 7.8 secs Computing kpt #: 28 total cpu time spent up to now is 8.0 secs Computing kpt #: 29 total cpu time spent up to now is 8.1 secs Computing kpt #: 30 total cpu time spent up to now is 8.3 secs Computing kpt #: 31 total cpu time spent up to now is 8.4 secs Computing kpt #: 32 total cpu time spent up to now is 8.6 secs Computing kpt #: 33 total cpu time spent up to now is 8.7 secs Computing kpt #: 34 total cpu time spent up to now is 8.9 secs Computing kpt #: 35 total cpu time spent up to now is 9.0 secs Computing kpt #: 36 total cpu time spent up to now is 9.1 secs Computing kpt #: 37 total cpu time spent up to now is 9.3 secs Computing kpt #: 38 total cpu time spent up to now is 9.4 secs Computing kpt #: 39 total cpu time spent up to now is 9.6 secs Computing kpt #: 40 total cpu time spent up to now is 9.7 secs Computing kpt #: 41 total cpu time spent up to now is 9.8 secs Computing kpt #: 42 total cpu time spent up to now is 10.0 secs Computing kpt #: 43 total cpu time spent up to now is 10.1 secs Computing kpt #: 44 total cpu time spent up to now is 10.2 secs Computing kpt #: 45 total cpu time spent up to now is 10.3 secs Computing kpt #: 46 total cpu time spent up to now is 10.5 secs Computing kpt #: 47 total cpu time spent up to now is 10.6 secs Computing kpt #: 48 total cpu time spent up to now is 10.8 secs Computing kpt #: 49 total cpu time spent up to now is 10.9 secs Computing kpt #: 50 total cpu time spent up to now is 11.1 secs Computing kpt #: 51 total cpu time spent up to now is 11.2 secs Computing kpt #: 52 total cpu time spent up to now is 11.4 secs Computing kpt #: 53 total cpu time spent up to now is 11.6 secs Computing kpt #: 54 total cpu time spent up to now is 11.7 secs Computing kpt #: 55 total cpu time spent up to now is 11.9 secs Computing kpt #: 56 total cpu time spent up to now is 12.0 secs Computing kpt #: 57 total cpu time spent up to now is 12.2 secs Computing kpt #: 58 total cpu time spent up to now is 12.3 secs Computing kpt #: 59 total cpu time spent up to now is 12.5 secs Computing kpt #: 60 total cpu time spent up to now is 12.6 secs Computing kpt #: 61 total cpu time spent up to now is 12.7 secs Computing kpt #: 62 total cpu time spent up to now is 12.9 secs Computing kpt #: 63 total cpu time spent up to now is 13.0 secs Computing kpt #: 64 total cpu time spent up to now is 13.1 secs Computing kpt #: 65 total cpu time spent up to now is 13.3 secs Computing kpt #: 66 total cpu time spent up to now is 13.4 secs Computing kpt #: 67 total cpu time spent up to now is 13.5 secs Computing kpt #: 68 total cpu time spent up to now is 13.6 secs Computing kpt #: 69 total cpu time spent up to now is 13.8 secs Computing kpt #: 70 total cpu time spent up to now is 13.9 secs Computing kpt #: 71 total cpu time spent up to now is 14.0 secs Computing kpt #: 72 total cpu time spent up to now is 14.1 secs Computing kpt #: 73 total cpu time spent up to now is 14.2 secs Computing kpt #: 74 total cpu time spent up to now is 14.4 secs Computing kpt #: 75 total cpu time spent up to now is 14.5 secs Computing kpt #: 76 total cpu time spent up to now is 14.6 secs Computing kpt #: 77 total cpu time spent up to now is 14.7 secs Computing kpt #: 78 total cpu time spent up to now is 14.9 secs Computing kpt #: 79 total cpu time spent up to now is 15.0 secs Computing kpt #: 80 total cpu time spent up to now is 15.1 secs Computing kpt #: 81 total cpu time spent up to now is 15.2 secs Computing kpt #: 82 total cpu time spent up to now is 15.4 secs Computing kpt #: 83 total cpu time spent up to now is 15.5 secs Computing kpt #: 84 total cpu time spent up to now is 15.6 secs Computing kpt #: 85 total cpu time spent up to now is 15.7 secs Computing kpt #: 86 total cpu time spent up to now is 15.9 secs Computing kpt #: 87 total cpu time spent up to now is 16.0 secs Computing kpt #: 88 total cpu time spent up to now is 16.2 secs Computing kpt #: 89 total cpu time spent up to now is 16.3 secs Computing kpt #: 90 total cpu time spent up to now is 16.4 secs Computing kpt #: 91 total cpu time spent up to now is 16.6 secs Computing kpt #: 92 total cpu time spent up to now is 16.7 secs Computing kpt #: 93 total cpu time spent up to now is 16.9 secs Computing kpt #: 94 total cpu time spent up to now is 17.0 secs Computing kpt #: 95 total cpu time spent up to now is 17.2 secs Computing kpt #: 96 total cpu time spent up to now is 17.3 secs Computing kpt #: 97 total cpu time spent up to now is 17.4 secs Computing kpt #: 98 total cpu time spent up to now is 17.6 secs Computing kpt #: 99 total cpu time spent up to now is 17.7 secs Computing kpt #: 100 total cpu time spent up to now is 17.9 secs Computing kpt #: 101 total cpu time spent up to now is 18.0 secs Computing kpt #: 102 total cpu time spent up to now is 18.2 secs Computing kpt #: 103 total cpu time spent up to now is 18.3 secs Computing kpt #: 104 total cpu time spent up to now is 18.5 secs Computing kpt #: 105 total cpu time spent up to now is 18.6 secs Computing kpt #: 106 total cpu time spent up to now is 18.8 secs Computing kpt #: 107 total cpu time spent up to now is 18.9 secs Computing kpt #: 108 total cpu time spent up to now is 19.1 secs Computing kpt #: 109 total cpu time spent up to now is 19.2 secs Computing kpt #: 110 total cpu time spent up to now is 19.4 secs Computing kpt #: 111 total cpu time spent up to now is 19.6 secs Computing kpt #: 112 total cpu time spent up to now is 19.8 secs Computing kpt #: 113 total cpu time spent up to now is 20.0 secs Computing kpt #: 114 total cpu time spent up to now is 20.1 secs Computing kpt #: 115 total cpu time spent up to now is 20.4 secs Computing kpt #: 116 total cpu time spent up to now is 20.6 secs Computing kpt #: 117 total cpu time spent up to now is 20.8 secs Computing kpt #: 118 total cpu time spent up to now is 21.1 secs Computing kpt #: 119 total cpu time spent up to now is 21.3 secs Computing kpt #: 120 total cpu time spent up to now is 21.6 secs Computing kpt #: 121 total cpu time spent up to now is 21.8 secs Computing kpt #: 122 total cpu time spent up to now is 22.0 secs Computing kpt #: 123 total cpu time spent up to now is 22.1 secs Computing kpt #: 124 total cpu time spent up to now is 22.4 secs Computing kpt #: 125 total cpu time spent up to now is 22.7 secs Computing kpt #: 126 total cpu time spent up to now is 22.9 secs Computing kpt #: 127 total cpu time spent up to now is 23.2 secs Computing kpt #: 128 total cpu time spent up to now is 23.5 secs Computing kpt #: 129 total cpu time spent up to now is 23.7 secs Computing kpt #: 130 total cpu time spent up to now is 24.0 secs Computing kpt #: 131 total cpu time spent up to now is 24.2 secs Computing kpt #: 132 total cpu time spent up to now is 24.4 secs Computing kpt #: 133 total cpu time spent up to now is 24.7 secs Computing kpt #: 134 total cpu time spent up to now is 25.0 secs Computing kpt #: 135 total cpu time spent up to now is 25.2 secs Computing kpt #: 136 total cpu time spent up to now is 25.3 secs Computing kpt #: 137 total cpu time spent up to now is 25.5 secs Computing kpt #: 138 total cpu time spent up to now is 25.7 secs Computing kpt #: 139 total cpu time spent up to now is 25.9 secs Computing kpt #: 140 total cpu time spent up to now is 26.1 secs Computing kpt #: 141 total cpu time spent up to now is 26.2 secs Computing kpt #: 142 total cpu time spent up to now is 26.4 secs Computing kpt #: 143 total cpu time spent up to now is 26.6 secs Computing kpt #: 144 total cpu time spent up to now is 26.7 secs Computing kpt #: 145 total cpu time spent up to now is 26.8 secs Computing kpt #: 146 total cpu time spent up to now is 26.9 secs Computing kpt #: 147 total cpu time spent up to now is 27.1 secs Computing kpt #: 148 total cpu time spent up to now is 27.2 secs Computing kpt #: 149 total cpu time spent up to now is 27.3 secs Computing kpt #: 150 total cpu time spent up to now is 27.4 secs Computing kpt #: 151 total cpu time spent up to now is 27.6 secs Computing kpt #: 152 total cpu time spent up to now is 27.7 secs Computing kpt #: 153 total cpu time spent up to now is 27.8 secs Computing kpt #: 154 total cpu time spent up to now is 27.9 secs Computing kpt #: 155 total cpu time spent up to now is 28.0 secs Computing kpt #: 156 total cpu time spent up to now is 28.2 secs Computing kpt #: 157 total cpu time spent up to now is 28.3 secs Computing kpt #: 158 total cpu time spent up to now is 28.4 secs Computing kpt #: 159 total cpu time spent up to now is 28.5 secs Computing kpt #: 160 total cpu time spent up to now is 28.6 secs Computing kpt #: 161 total cpu time spent up to now is 28.7 secs Computing kpt #: 162 total cpu time spent up to now is 28.8 secs Computing kpt #: 163 total cpu time spent up to now is 28.9 secs Computing kpt #: 164 total cpu time spent up to now is 29.1 secs Computing kpt #: 165 total cpu time spent up to now is 29.2 secs Computing kpt #: 166 total cpu time spent up to now is 29.3 secs Computing kpt #: 167 total cpu time spent up to now is 29.4 secs Computing kpt #: 168 total cpu time spent up to now is 29.5 secs Computing kpt #: 169 total cpu time spent up to now is 29.6 secs Computing kpt #: 170 total cpu time spent up to now is 29.7 secs Computing kpt #: 171 total cpu time spent up to now is 29.9 secs Computing kpt #: 172 total cpu time spent up to now is 30.0 secs Computing kpt #: 173 total cpu time spent up to now is 30.1 secs Computing kpt #: 174 total cpu time spent up to now is 30.2 secs Computing kpt #: 175 total cpu time spent up to now is 30.3 secs Computing kpt #: 176 total cpu time spent up to now is 30.5 secs Computing kpt #: 177 total cpu time spent up to now is 30.6 secs Computing kpt #: 178 total cpu time spent up to now is 30.7 secs Computing kpt #: 179 total cpu time spent up to now is 30.8 secs Computing kpt #: 180 total cpu time spent up to now is 30.9 secs Computing kpt #: 181 total cpu time spent up to now is 31.0 secs Computing kpt #: 182 total cpu time spent up to now is 31.1 secs Computing kpt #: 183 total cpu time spent up to now is 31.3 secs Computing kpt #: 184 total cpu time spent up to now is 31.4 secs Computing kpt #: 185 total cpu time spent up to now is 31.5 secs Computing kpt #: 186 total cpu time spent up to now is 31.6 secs Computing kpt #: 187 total cpu time spent up to now is 31.7 secs Computing kpt #: 188 total cpu time spent up to now is 31.8 secs Computing kpt #: 189 total cpu time spent up to now is 32.0 secs Computing kpt #: 190 total cpu time spent up to now is 32.1 secs Computing kpt #: 191 total cpu time spent up to now is 32.2 secs Computing kpt #: 192 total cpu time spent up to now is 32.3 secs Computing kpt #: 193 total cpu time spent up to now is 32.4 secs Computing kpt #: 194 total cpu time spent up to now is 32.6 secs Computing kpt #: 195 total cpu time spent up to now is 32.7 secs Computing kpt #: 196 total cpu time spent up to now is 32.8 secs Computing kpt #: 197 total cpu time spent up to now is 32.9 secs Computing kpt #: 198 total cpu time spent up to now is 33.0 secs Computing kpt #: 199 total cpu time spent up to now is 33.1 secs Computing kpt #: 200 total cpu time spent up to now is 33.2 secs Computing kpt #: 201 total cpu time spent up to now is 33.4 secs Computing kpt #: 202 total cpu time spent up to now is 33.5 secs Computing kpt #: 203 total cpu time spent up to now is 33.6 secs Computing kpt #: 204 total cpu time spent up to now is 33.7 secs Computing kpt #: 205 total cpu time spent up to now is 33.8 secs Computing kpt #: 206 total cpu time spent up to now is 34.0 secs Computing kpt #: 207 total cpu time spent up to now is 34.1 secs Computing kpt #: 208 total cpu time spent up to now is 34.2 secs Computing kpt #: 209 total cpu time spent up to now is 34.4 secs Computing kpt #: 210 total cpu time spent up to now is 34.5 secs Computing kpt #: 211 total cpu time spent up to now is 34.7 secs Computing kpt #: 212 total cpu time spent up to now is 34.8 secs Computing kpt #: 213 total cpu time spent up to now is 35.0 secs Computing kpt #: 214 total cpu time spent up to now is 35.1 secs Computing kpt #: 215 total cpu time spent up to now is 35.3 secs Computing kpt #: 216 total cpu time spent up to now is 35.5 secs Computing kpt #: 217 total cpu time spent up to now is 35.6 secs Computing kpt #: 218 total cpu time spent up to now is 35.8 secs Computing kpt #: 219 total cpu time spent up to now is 36.0 secs Computing kpt #: 220 total cpu time spent up to now is 36.1 secs Computing kpt #: 221 total cpu time spent up to now is 36.2 secs Computing kpt #: 222 total cpu time spent up to now is 36.4 secs Computing kpt #: 223 total cpu time spent up to now is 36.5 secs Computing kpt #: 224 total cpu time spent up to now is 36.6 secs Computing kpt #: 225 total cpu time spent up to now is 36.7 secs Computing kpt #: 226 total cpu time spent up to now is 36.9 secs Computing kpt #: 227 total cpu time spent up to now is 37.0 secs Computing kpt #: 228 total cpu time spent up to now is 37.1 secs Computing kpt #: 229 total cpu time spent up to now is 37.3 secs Computing kpt #: 230 total cpu time spent up to now is 37.5 secs Computing kpt #: 231 total cpu time spent up to now is 37.6 secs Computing kpt #: 232 total cpu time spent up to now is 37.8 secs Computing kpt #: 233 total cpu time spent up to now is 37.9 secs Computing kpt #: 234 total cpu time spent up to now is 38.0 secs Computing kpt #: 235 total cpu time spent up to now is 38.1 secs Computing kpt #: 236 total cpu time spent up to now is 38.2 secs Computing kpt #: 237 total cpu time spent up to now is 38.4 secs Computing kpt #: 238 total cpu time spent up to now is 38.5 secs Computing kpt #: 239 total cpu time spent up to now is 38.6 secs Computing kpt #: 240 total cpu time spent up to now is 38.7 secs Computing kpt #: 241 total cpu time spent up to now is 38.8 secs Computing kpt #: 242 total cpu time spent up to now is 38.9 secs Computing kpt #: 243 total cpu time spent up to now is 39.0 secs Computing kpt #: 244 total cpu time spent up to now is 39.2 secs Computing kpt #: 245 total cpu time spent up to now is 39.3 secs Computing kpt #: 246 total cpu time spent up to now is 39.4 secs Computing kpt #: 247 total cpu time spent up to now is 39.5 secs Computing kpt #: 248 total cpu time spent up to now is 39.6 secs Computing kpt #: 249 total cpu time spent up to now is 39.7 secs Computing kpt #: 250 total cpu time spent up to now is 39.8 secs Computing kpt #: 251 total cpu time spent up to now is 39.9 secs Computing kpt #: 252 total cpu time spent up to now is 40.0 secs Computing kpt #: 253 total cpu time spent up to now is 40.1 secs Computing kpt #: 254 total cpu time spent up to now is 40.2 secs Computing kpt #: 255 total cpu time spent up to now is 40.3 secs Computing kpt #: 256 total cpu time spent up to now is 40.4 secs Computing kpt #: 257 total cpu time spent up to now is 40.5 secs Computing kpt #: 258 total cpu time spent up to now is 40.6 secs Computing kpt #: 259 total cpu time spent up to now is 40.7 secs Computing kpt #: 260 total cpu time spent up to now is 40.8 secs Computing kpt #: 261 total cpu time spent up to now is 40.9 secs Computing kpt #: 262 total cpu time spent up to now is 41.1 secs Computing kpt #: 263 total cpu time spent up to now is 41.2 secs Computing kpt #: 264 total cpu time spent up to now is 41.3 secs Computing kpt #: 265 total cpu time spent up to now is 41.4 secs Computing kpt #: 266 total cpu time spent up to now is 41.5 secs Computing kpt #: 267 total cpu time spent up to now is 41.7 secs Computing kpt #: 268 total cpu time spent up to now is 41.8 secs Computing kpt #: 269 total cpu time spent up to now is 41.9 secs ethr = 6.25E-08, avg # of iterations = 24.1 total cpu time spent up to now is 41.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -23.9276 -23.9276 -8.6549 -8.6549 -8.5694 -8.5694 -7.6859 -7.6859 -7.6859 -7.6859 1.1144 1.1144 2.1199 2.1199 2.1199 2.1199 5.1974 5.1974 6.8300 6.8300 6.8300 6.8300 10.2802 10.2802 k = 0.0000 0.0143-0.0000 ( 2517 PWs) bands (ev): -23.9276 -23.9276 -8.6561 -8.6561 -8.5683 -8.5683 -7.6859 -7.6859 -7.6858 -7.6858 1.1133 1.1133 2.1166 2.1166 2.1199 2.1199 5.2023 5.2023 6.8313 6.8313 6.8339 6.8339 10.2793 10.2801 k = 0.0000 0.0286-0.0000 ( 2517 PWs) bands (ev): -23.9275 -23.9275 -8.6593 -8.6593 -8.5652 -8.5652 -7.6858 -7.6858 -7.6855 -7.6855 1.1101 1.1101 2.1071 2.1071 2.1199 2.1199 5.2167 5.2167 6.8352 6.8352 6.8457 6.8457 10.2759 10.2759 k = 0.0000 0.0429-0.0000 ( 2509 PWs) bands (ev): -23.9275 -23.9275 -8.6644 -8.6644 -8.5604 -8.5604 -7.6856 -7.6856 -7.6849 -7.6849 1.1046 1.1046 2.0917 2.0917 2.1200 2.1200 5.2405 5.2405 6.8417 6.8417 6.8652 6.8652 10.2706 10.2707 k = 0.0000 0.0571-0.0000 ( 2501 PWs) bands (ev): -23.9274 -23.9274 -8.6706 -8.6706 -8.5545 -8.5545 -7.6854 -7.6854 -7.6842 -7.6842 1.0968 1.0968 2.0709 2.0709 2.1200 2.1200 5.2730 5.2730 6.8508 6.8508 6.8925 6.8925 10.2635 10.2635 k = 0.0000 0.0714-0.0000 ( 2501 PWs) bands (ev): -23.9273 -23.9273 -8.6778 -8.6778 -8.5477 -8.5477 -7.6851 -7.6851 -7.6832 -7.6832 1.0866 1.0866 2.0456 2.0456 2.1201 2.1201 5.3136 5.3136 6.8624 6.8624 6.9272 6.9272 10.2546 10.2546 k = 0.0000 0.0857-0.0000 ( 2493 PWs) bands (ev): -23.9272 -23.9272 -8.6856 -8.6856 -8.5404 -8.5404 -7.6847 -7.6847 -7.6820 -7.6820 1.0738 1.0738 2.0166 2.0166 2.1202 2.1202 5.3617 5.3617 6.8767 6.8767 6.9693 6.9693 10.2442 10.2442 k = 0.0000 0.1000-0.0000 ( 2489 PWs) bands (ev): -23.9271 -23.9271 -8.6939 -8.6939 -8.5329 -8.5329 -7.6843 -7.6843 -7.6806 -7.6806 1.0583 1.0583 1.9849 1.9849 2.1204 2.1204 5.4164 5.4164 6.8935 6.8935 7.0185 7.0185 10.2326 10.2326 k = 0.0000 0.1143-0.0000 ( 2481 PWs) bands (ev): -23.9269 -23.9269 -8.7023 -8.7023 -8.5251 -8.5251 -7.6838 -7.6838 -7.6790 -7.6790 1.0400 1.0400 1.9516 1.9516 2.1205 2.1205 5.4769 5.4769 6.9129 6.9129 7.0744 7.0744 10.2201 10.2202 k = 0.0000 0.1286-0.0000 ( 2485 PWs) bands (ev): -23.9268 -23.9268 -8.7110 -8.7110 -8.5173 -8.5173 -7.6833 -7.6833 -7.6772 -7.6772 1.0186 1.0186 1.9174 1.9174 2.1207 2.1207 5.5427 5.5427 6.9348 6.9348 7.1366 7.1366 10.2071 10.2071 k = 0.0000 0.1429-0.0000 ( 2485 PWs) bands (ev): -23.9266 -23.9266 -8.7197 -8.7197 -8.5094 -8.5094 -7.6827 -7.6827 -7.6752 -7.6752 0.9942 0.9942 1.8834 1.8834 2.1208 2.1208 5.6129 5.6129 6.9593 6.9593 7.2047 7.2047 10.1937 10.1937 k = 0.0000 0.1571-0.0000 ( 2485 PWs) bands (ev): -23.9264 -23.9264 -8.7284 -8.7284 -8.5017 -8.5017 -7.6821 -7.6821 -7.6731 -7.6731 0.9667 0.9667 1.8503 1.8503 2.1210 2.1210 5.6869 5.6869 6.9862 6.9862 7.2781 7.2781 10.1804 10.1804 k = 0.0000 0.1714-0.0000 ( 2485 PWs) bands (ev): -23.9263 -23.9263 -8.7371 -8.7371 -8.4940 -8.4940 -7.6814 -7.6814 -7.6707 -7.6707 0.9362 0.9362 1.8187 1.8187 2.1212 2.1212 5.7643 5.7643 7.0157 7.0157 7.3561 7.3561 10.1674 10.1674 k = 0.0000 0.1857-0.0000 ( 2477 PWs) bands (ev): -23.9260 -23.9260 -8.7458 -8.7458 -8.4865 -8.4865 -7.6807 -7.6807 -7.6682 -7.6682 0.9028 0.9028 1.7891 1.7891 2.1213 2.1213 5.8447 5.8447 7.0476 7.0476 7.4381 7.4381 10.1551 10.1551 k = 0.0000 0.2000-0.0000 ( 2477 PWs) bands (ev): -23.9258 -23.9258 -8.7543 -8.7543 -8.4792 -8.4792 -7.6800 -7.6800 -7.6656 -7.6656 0.8669 0.8669 1.7618 1.7618 2.1215 2.1215 5.9275 5.9275 7.0820 7.0820 7.5231 7.5231 10.1438 10.1438 k = 0.0000 0.2143-0.0000 ( 2481 PWs) bands (ev): -23.9256 -23.9256 -8.7626 -8.7626 -8.4721 -8.4721 -7.6792 -7.6792 -7.6629 -7.6629 0.8287 0.8287 1.7369 1.7369 2.1217 2.1217 6.0126 6.0126 7.1187 7.1187 7.6104 7.6104 10.1337 10.1337 k = 0.0000 0.2286-0.0000 ( 2489 PWs) bands (ev): -23.9254 -23.9254 -8.7708 -8.7708 -8.4652 -8.4652 -7.6785 -7.6785 -7.6600 -7.6600 0.7888 0.7888 1.7145 1.7145 2.1219 2.1219 6.0995 6.0995 7.1579 7.1579 7.6988 7.6988 10.1251 10.1252 k = 0.0000 0.2429-0.0000 ( 2489 PWs) bands (ev): -23.9252 -23.9252 -8.7788 -8.7788 -8.4585 -8.4585 -7.6777 -7.6777 -7.6571 -7.6571 0.7476 0.7476 1.6945 1.6945 2.1220 2.1220 6.1882 6.1882 7.1993 7.1993 7.7874 7.7874 10.1183 10.1183 k = 0.0000 0.2571-0.0000 ( 2497 PWs) bands (ev): -23.9250 -23.9250 -8.7865 -8.7865 -8.4522 -8.4522 -7.6769 -7.6769 -7.6541 -7.6541 0.7056 0.7056 1.6767 1.6767 2.1222 2.1222 6.2783 6.2783 7.2429 7.2429 7.8750 7.8750 10.1134 10.1135 k = 0.0000 0.2714-0.0000 ( 2497 PWs) bands (ev): -23.9248 -23.9248 -8.7939 -8.7939 -8.4461 -8.4461 -7.6762 -7.6762 -7.6511 -7.6511 0.6634 0.6634 1.6611 1.6611 2.1223 2.1223 6.3695 6.3695 7.2888 7.2888 7.9603 7.9603 10.1108 10.1108 k = 0.0000 0.2857-0.0000 ( 2493 PWs) bands (ev): -23.9245 -23.9245 -8.8011 -8.8011 -8.4403 -8.4403 -7.6754 -7.6754 -7.6481 -7.6481 0.6214 0.6214 1.6474 1.6474 2.1224 2.1224 6.4618 6.4618 7.3367 7.3367 8.0421 8.0421 10.1104 10.1104 k = 0.0000 0.3000-0.0000 ( 2493 PWs) bands (ev): -23.9243 -23.9243 -8.8079 -8.8079 -8.4349 -8.4349 -7.6746 -7.6746 -7.6450 -7.6450 0.5801 0.5801 1.6355 1.6355 2.1225 2.1225 6.5548 6.5548 7.3865 7.3865 8.1191 8.1191 10.1126 10.1126 k = 0.0000 0.3143-0.0000 ( 2485 PWs) bands (ev): -23.9241 -23.9241 -8.8143 -8.8143 -8.4298 -8.4298 -7.6739 -7.6739 -7.6420 -7.6420 0.5400 0.5400 1.6250 1.6250 2.1226 2.1226 6.6482 6.6482 7.4382 7.4382 8.1899 8.1899 10.0530 10.0530 k = 0.0000 0.3286-0.0000 ( 2485 PWs) bands (ev): -23.9239 -23.9239 -8.8204 -8.8204 -8.4250 -8.4250 -7.6732 -7.6732 -7.6391 -7.6391 0.5014 0.5014 1.6160 1.6160 2.1227 2.1227 6.7417 6.7417 7.4915 7.4915 8.2532 8.2532 9.9404 9.9404 k = 0.0000 0.3429-0.0000 ( 2481 PWs) bands (ev): -23.9237 -23.9237 -8.8261 -8.8261 -8.4205 -8.4205 -7.6725 -7.6725 -7.6363 -7.6363 0.4647 0.4647 1.6082 1.6082 2.1228 2.1228 6.8349 6.8349 7.5462 7.5462 8.3079 8.3079 9.8305 9.8305 k = 0.0000 0.3571-0.0000 ( 2465 PWs) bands (ev): -23.9235 -23.9235 -8.8313 -8.8313 -8.4165 -8.4165 -7.6719 -7.6719 -7.6336 -7.6336 0.4302 0.4302 1.6014 1.6014 2.1229 2.1229 6.9272 6.9272 7.6020 7.6020 8.3531 8.3531 9.7239 9.7239 k = 0.0000 0.3714-0.0000 ( 2469 PWs) bands (ev): -23.9234 -23.9234 -8.8362 -8.8362 -8.4128 -8.4128 -7.6713 -7.6713 -7.6311 -7.6311 0.3982 0.3982 1.5956 1.5956 2.1230 2.1230 7.0181 7.0181 7.6585 7.6585 8.3881 8.3881 9.6213 9.6213 k = 0.0000 0.3857-0.0000 ( 2465 PWs) bands (ev): -23.9232 -23.9232 -8.8406 -8.8406 -8.4094 -8.4094 -7.6708 -7.6708 -7.6287 -7.6287 0.3690 0.3690 1.5907 1.5907 2.1230 2.1230 7.1069 7.1069 7.7152 7.7152 8.4125 8.4125 9.5233 9.5233 k = 0.0000 0.4000-0.0000 ( 2464 PWs) bands (ev): -23.9231 -23.9231 -8.8445 -8.8445 -8.4065 -8.4065 -7.6703 -7.6703 -7.6266 -7.6266 0.3427 0.3427 1.5865 1.5865 2.1231 2.1231 7.1925 7.1925 7.7714 7.7714 8.4267 8.4267 9.4305 9.4305 k = 0.0000 0.4143-0.0000 ( 2464 PWs) bands (ev): -23.9229 -23.9229 -8.8479 -8.8479 -8.4039 -8.4039 -7.6699 -7.6699 -7.6247 -7.6247 0.3196 0.3196 1.5830 1.5830 2.1231 2.1231 7.2739 7.2739 7.8261 7.8261 8.4315 8.4315 9.3439 9.3439 k = 0.0000 0.4286-0.0000 ( 2480 PWs) bands (ev): -23.9229 -23.9229 -8.8508 -8.8508 -8.4018 -8.4018 -7.6695 -7.6695 -7.6230 -7.6230 0.2998 0.2998 1.5802 1.5802 2.1231 2.1231 7.3493 7.3493 7.8781 7.8781 8.4283 8.4283 9.2649 9.2649 k = 0.0000 0.4429-0.0000 ( 2472 PWs) bands (ev): -23.9228 -23.9228 -8.8532 -8.8532 -8.4000 -8.4000 -7.6692 -7.6692 -7.6216 -7.6216 0.2835 0.2835 1.5779 1.5779 2.1231 2.1231 7.4169 7.4169 7.9258 7.9258 8.4191 8.4191 9.1951 9.1951 k = 0.0000 0.4571-0.0000 ( 2468 PWs) bands (ev): -23.9227 -23.9227 -8.8550 -8.8550 -8.3986 -8.3986 -7.6690 -7.6690 -7.6205 -7.6205 0.2706 0.2706 1.5762 1.5762 2.1231 2.1231 7.4743 7.4743 7.9670 7.9670 8.4067 8.4067 9.1367 9.1367 k = 0.0000 0.4714-0.0000 ( 2488 PWs) bands (ev): -23.9227 -23.9227 -8.8564 -8.8564 -8.3976 -8.3976 -7.6688 -7.6688 -7.6198 -7.6198 0.2614 0.2614 1.5749 1.5749 2.1231 2.1231 7.5184 7.5184 7.9992 7.9992 8.3944 8.3944 9.0922 9.0922 k = 0.0000 0.4857-0.0000 ( 2496 PWs) bands (ev): -23.9226 -23.9226 -8.8572 -8.8572 -8.3970 -8.3970 -7.6687 -7.6687 -7.6193 -7.6193 0.2558 0.2558 1.5742 1.5742 2.1232 2.1232 7.5465 7.5465 8.0199 8.0199 8.3852 8.3852 9.0640 9.0640 k = 0.0000 0.5000-0.0000 ( 2496 PWs) bands (ev): -23.9226 -23.9226 -8.8575 -8.8575 -8.3968 -8.3968 -7.6687 -7.6687 -7.6192 -7.6192 0.2540 0.2540 1.5740 1.5740 2.1232 2.1232 7.5562 7.5562 8.0271 8.0271 8.3818 8.3818 9.0544 9.0544 k = 0.0000 0.5000-0.0000 ( 2496 PWs) bands (ev): -23.9226 -23.9226 -8.8575 -8.8575 -8.3968 -8.3968 -7.6687 -7.6687 -7.6192 -7.6192 0.2540 0.2540 1.5740 1.5740 2.1232 2.1232 7.5562 7.5562 8.0271 8.0271 8.3818 8.3818 9.0544 9.0544 k = 0.0143 0.5000-0.0000 ( 2496 PWs) bands (ev): -23.9226 -23.9226 -8.8571 -8.8571 -8.3969 -8.3969 -7.6688 -7.6688 -7.6194 -7.6194 0.2547 0.2547 1.5733 1.5733 2.1221 2.1221 7.5579 7.5579 8.0266 8.0266 8.3775 8.3775 9.0563 9.0563 k = 0.0286 0.5000-0.0000 ( 2474 PWs) bands (ev): -23.9226 -23.9226 -8.8560 -8.8560 -8.3972 -8.3972 -7.6692 -7.6692 -7.6202 -7.6202 0.2569 0.2569 1.5711 1.5711 2.1189 2.1189 7.5631 7.5631 8.0244 8.0244 8.3656 8.3656 9.0620 9.0620 k = 0.0429 0.5000-0.0000 ( 2474 PWs) bands (ev): -23.9225 -23.9225 -8.8542 -8.8542 -8.3978 -8.3978 -7.6698 -7.6698 -7.6215 -7.6215 0.2605 0.2605 1.5674 1.5674 2.1138 2.1138 7.5714 7.5714 8.0184 8.0184 8.3492 8.3492 9.0719 9.0719 k = 0.0571 0.5000-0.0000 ( 2478 PWs) bands (ev): -23.9225 -23.9225 -8.8516 -8.8516 -8.3986 -8.3986 -7.6708 -7.6708 -7.6234 -7.6234 0.2655 0.2655 1.5620 1.5620 2.1071 2.1071 7.5822 7.5822 8.0049 8.0049 8.3333 8.3333 9.0863 9.0863 k = 0.0714 0.5000-0.0000 ( 2470 PWs) bands (ev): -23.9224 -23.9224 -8.8483 -8.8483 -8.3996 -8.3996 -7.6720 -7.6720 -7.6257 -7.6257 0.2719 0.2719 1.5549 1.5549 2.0991 2.0991 7.5948 7.5948 7.9795 7.9795 8.3240 8.3240 9.1058 9.1058 k = 0.0857 0.5000-0.0000 ( 2478 PWs) bands (ev): -23.9223 -23.9223 -8.8443 -8.8443 -8.4008 -8.4008 -7.6735 -7.6735 -7.6285 -7.6285 0.2795 0.2795 1.5460 1.5460 2.0902 2.0902 7.6082 7.6082 7.9394 7.9394 8.3258 8.3258 9.1311 9.1311 k = 0.1000 0.5000-0.0000 ( 2484 PWs) bands (ev): -23.9222 -23.9222 -8.8397 -8.8397 -8.4023 -8.4023 -7.6753 -7.6753 -7.6317 -7.6317 0.2884 0.2884 1.5350 1.5350 2.0809 2.0809 7.6216 7.6216 7.8850 7.8850 8.3400 8.3400 9.1627 9.1627 k = 0.1143 0.5000-0.0000 ( 2484 PWs) bands (ev): -23.9220 -23.9220 -8.8344 -8.8344 -8.4039 -8.4039 -7.6773 -7.6773 -7.6353 -7.6353 0.2983 0.2983 1.5218 1.5218 2.0716 2.0716 7.6338 7.6338 7.8190 7.8190 8.3656 8.3656 9.2014 9.2014 k = 0.1286 0.5000-0.0000 ( 2480 PWs) bands (ev): -23.9219 -23.9219 -8.8284 -8.8284 -8.4057 -8.4057 -7.6797 -7.6797 -7.6392 -7.6392 0.3093 0.3093 1.5065 1.5065 2.0628 2.0628 7.6432 7.6432 7.7452 7.7452 8.4008 8.4008 9.2475 9.2475 k = 0.1429 0.5000-0.0000 ( 2476 PWs) bands (ev): -23.9217 -23.9217 -8.8219 -8.8219 -8.4077 -8.4077 -7.6825 -7.6825 -7.6434 -7.6434 0.3212 0.3212 1.4890 1.4890 2.0549 2.0549 7.6384 7.6384 7.6771 7.6771 8.4443 8.4443 9.3012 9.3012 k = 0.1571 0.5000-0.0000 ( 2484 PWs) bands (ev): -23.9216 -23.9216 -8.8148 -8.8148 -8.4099 -8.4099 -7.6856 -7.6856 -7.6478 -7.6478 0.3337 0.3337 1.4694 1.4694 2.0481 2.0481 7.5699 7.5699 7.6656 7.6656 8.4950 8.4950 9.3624 9.3624 k = 0.1714 0.5000-0.0000 ( 2484 PWs) bands (ev): -23.9214 -23.9214 -8.8071 -8.8071 -8.4122 -8.4122 -7.6892 -7.6892 -7.6522 -7.6522 0.3469 0.3469 1.4480 1.4480 2.0427 2.0427 7.4834 7.4834 7.6664 7.6664 8.5521 8.5521 9.4302 9.4302 k = 0.1857 0.5000-0.0000 ( 2488 PWs) bands (ev): -23.9212 -23.9212 -8.7990 -8.7990 -8.4147 -8.4147 -7.6932 -7.6932 -7.6566 -7.6566 0.3605 0.3605 1.4249 1.4249 2.0388 2.0388 7.3942 7.3942 7.6652 7.6652 8.6153 8.6153 9.5023 9.5023 k = 0.2000 0.5000-0.0000 ( 2496 PWs) bands (ev): -23.9210 -23.9210 -8.7905 -8.7905 -8.4173 -8.4173 -7.6978 -7.6978 -7.6609 -7.6609 0.3744 0.3744 1.4006 1.4006 2.0364 2.0364 7.3042 7.3042 7.6613 7.6613 8.6841 8.6841 9.4817 9.4817 k = 0.2143 0.5000-0.0000 ( 2488 PWs) bands (ev): -23.9208 -23.9208 -8.7815 -8.7815 -8.4200 -8.4200 -7.7028 -7.7028 -7.6651 -7.6651 0.3883 0.3883 1.3755 1.3755 2.0355 2.0355 7.2144 7.2144 7.6547 7.6547 8.7582 8.7582 9.4107 9.4107 k = 0.2286 0.5000-0.0000 ( 2490 PWs) bands (ev): -23.9206 -23.9206 -8.7722 -8.7722 -8.4228 -8.4228 -7.7085 -7.7085 -7.6690 -7.6690 0.4020 0.4020 1.3500 1.3500 2.0359 2.0359 7.1256 7.1256 7.6456 7.6456 8.8373 8.8373 9.3425 9.3425 k = 0.2429 0.5000-0.0000 ( 2494 PWs) bands (ev): -23.9204 -23.9204 -8.7627 -8.7627 -8.4257 -8.4257 -7.7146 -7.7146 -7.6726 -7.6726 0.4154 0.4154 1.3246 1.3246 2.0376 2.0376 7.0383 7.0383 7.6345 7.6345 8.9211 8.9211 9.2774 9.2774 k = 0.2571 0.5000-0.0000 ( 2494 PWs) bands (ev): -23.9202 -23.9202 -8.7529 -8.7529 -8.4287 -8.4287 -7.7211 -7.7211 -7.6760 -7.6760 0.4282 0.4282 1.2997 1.2997 2.0404 2.0404 6.9531 6.9531 7.6216 7.6216 9.0090 9.0090 9.2156 9.2156 k = 0.2714 0.5000-0.0000 ( 2484 PWs) bands (ev): -23.9200 -23.9200 -8.7429 -8.7429 -8.4317 -8.4317 -7.7280 -7.7280 -7.6791 -7.6791 0.4402 0.4402 1.2757 1.2757 2.0441 2.0441 6.8704 6.8704 7.6074 7.6074 9.0993 9.0993 9.1572 9.1572 k = 0.2857 0.5000-0.0000 ( 2492 PWs) bands (ev): -23.9198 -23.9198 -8.7329 -8.7329 -8.4347 -8.4347 -7.7351 -7.7351 -7.6820 -7.6820 0.4512 0.4512 1.2530 1.2530 2.0485 2.0485 6.7907 6.7907 7.5924 7.5924 9.1018 9.1018 9.1743 9.1743 k = 0.3000 0.5000-0.0000 ( 2488 PWs) bands (ev): -23.9195 -23.9195 -8.7229 -8.7229 -8.4377 -8.4377 -7.7423 -7.7423 -7.6846 -7.6846 0.4611 0.4611 1.2319 1.2319 2.0535 2.0535 6.7143 6.7143 7.5768 7.5768 9.0501 9.0501 9.1456 9.1456 k = 0.3143 0.5000-0.0000 ( 2492 PWs) bands (ev): -23.9194 -23.9194 -8.7129 -8.7129 -8.4407 -8.4407 -7.7496 -7.7496 -7.6871 -7.6871 0.4697 0.4697 1.2128 1.2128 2.0590 2.0590 6.6416 6.6416 7.5609 7.5609 9.0018 9.0018 9.0898 9.0898 k = 0.3286 0.5000-0.0000 ( 2486 PWs) bands (ev): -23.9192 -23.9192 -8.7031 -8.7031 -8.4437 -8.4437 -7.7569 -7.7569 -7.6893 -7.6893 0.4769 0.4769 1.1957 1.1957 2.0647 2.0647 6.5728 6.5728 7.5452 7.5452 8.9569 8.9569 9.0349 9.0349 k = 0.3429 0.5000-0.0000 ( 2486 PWs) bands (ev): -23.9190 -23.9190 -8.6936 -8.6936 -8.4466 -8.4466 -7.7640 -7.7640 -7.6914 -7.6914 0.4827 0.4827 1.1808 1.1808 2.0706 2.0706 6.5084 6.5084 7.5298 7.5298 8.9155 8.9155 8.9831 8.9831 k = 0.3571 0.5000-0.0000 ( 2484 PWs) bands (ev): -23.9188 -23.9188 -8.6844 -8.6844 -8.4494 -8.4494 -7.7709 -7.7709 -7.6933 -7.6933 0.4871 0.4871 1.1682 1.1682 2.0764 2.0764 6.4485 6.4485 7.5151 7.5151 8.8776 8.8776 8.9349 8.9349 k = 0.3714 0.5000-0.0000 ( 2482 PWs) bands (ev): -23.9186 -23.9186 -8.6756 -8.6756 -8.4521 -8.4521 -7.7775 -7.7775 -7.6950 -7.6950 0.4902 0.4902 1.1577 1.1577 2.0822 2.0822 6.3934 6.3934 7.5012 7.5012 8.8433 8.8433 8.8907 8.8907 k = 0.3857 0.5000-0.0000 ( 2480 PWs) bands (ev): -23.9185 -23.9185 -8.6674 -8.6674 -8.4546 -8.4546 -7.7837 -7.7837 -7.6965 -7.6965 0.4921 0.4921 1.1492 1.1492 2.0876 2.0876 6.3435 6.3435 7.4882 7.4882 8.8125 8.8125 8.8506 8.8506 k = 0.4000 0.5000-0.0000 ( 2476 PWs) bands (ev): -23.9184 -23.9184 -8.6598 -8.6598 -8.4570 -8.4570 -7.7894 -7.7894 -7.6979 -7.6979 0.4931 0.4931 1.1425 1.1425 2.0927 2.0927 6.2988 6.2988 7.4765 7.4765 8.7853 8.7853 8.8150 8.8150 k = 0.4143 0.5000-0.0000 ( 2480 PWs) bands (ev): -23.9182 -23.9182 -8.6529 -8.6529 -8.4592 -8.4592 -7.7945 -7.7945 -7.6991 -7.6991 0.4933 0.4933 1.1374 1.1374 2.0974 2.0974 6.2596 6.2596 7.4660 7.4660 8.7617 8.7617 8.7838 8.7838 k = 0.4286 0.5000-0.0000 ( 2480 PWs) bands (ev): -23.9181 -23.9181 -8.6469 -8.6469 -8.4611 -8.4611 -7.7990 -7.7990 -7.7001 -7.7001 0.4930 0.4930 1.1336 1.1336 2.1014 2.1014 6.2262 6.2262 7.4570 7.4570 8.7417 8.7417 8.7572 8.7572 k = 0.4429 0.5000-0.0000 ( 2480 PWs) bands (ev): -23.9181 -23.9181 -8.6419 -8.6419 -8.4627 -8.4627 -7.8027 -7.8027 -7.7009 -7.7009 0.4924 0.4924 1.1309 1.1309 2.1049 2.1049 6.1986 6.1986 7.4495 7.4495 8.7253 8.7253 8.7353 8.7353 k = 0.4571 0.5000-0.0000 ( 2480 PWs) bands (ev): -23.9180 -23.9180 -8.6378 -8.6378 -8.4641 -8.4641 -7.8057 -7.8057 -7.7015 -7.7015 0.4917 0.4917 1.1291 1.1291 2.1077 2.1077 6.1770 6.1770 7.4436 7.4436 8.7126 8.7126 8.7183 8.7183 k = 0.4714 0.5000-0.0000 ( 2480 PWs) bands (ev): -23.9180 -23.9180 -8.6349 -8.6349 -8.4650 -8.4650 -7.8079 -7.8079 -7.7020 -7.7020 0.4911 0.4911 1.1279 1.1279 2.1097 2.1097 6.1614 6.1614 7.4393 7.4393 8.7035 8.7035 8.7060 8.7060 k = 0.4857 0.5000-0.0000 ( 2480 PWs) bands (ev): -23.9179 -23.9179 -8.6331 -8.6331 -8.4656 -8.4656 -7.8092 -7.8092 -7.7023 -7.7023 0.4906 0.4906 1.1273 1.1273 2.1109 2.1109 6.1521 6.1521 7.4367 7.4367 8.6980 8.6980 8.6987 8.6987 k = 0.5000 0.5000-0.0000 ( 2496 PWs) bands (ev): -23.9179 -23.9179 -8.6325 -8.6325 -8.4659 -8.4659 -7.8097 -7.8097 -7.7024 -7.7024 0.4905 0.4905 1.1271 1.1271 2.1113 2.1113 6.1490 6.1490 7.4358 7.4358 8.6960 8.6960 8.6963 8.6963 k = 0.5000 0.5000-0.0000 ( 2496 PWs) bands (ev): -23.9179 -23.9179 -8.6325 -8.6325 -8.4659 -8.4659 -7.8097 -7.8097 -7.7024 -7.7024 0.4905 0.4905 1.1271 1.1271 2.1113 2.1113 6.1490 6.1490 7.4358 7.4358 8.6960 8.6960 8.6963 8.6963 k = 0.4898 0.4898-0.0000 ( 2480 PWs) bands (ev): -23.9179 -23.9179 -8.6331 -8.6331 -8.4656 -8.4656 -7.8092 -7.8092 -7.7023 -7.7023 0.4906 0.4906 1.1273 1.1273 2.1109 2.1109 6.1522 6.1522 7.4367 7.4367 8.6973 8.6973 8.6994 8.6994 k = 0.4796 0.4796-0.0000 ( 2480 PWs) bands (ev): -23.9180 -23.9180 -8.6349 -8.6349 -8.4650 -8.4650 -7.8079 -7.8079 -7.7020 -7.7020 0.4911 0.4911 1.1279 1.1279 2.1096 2.1096 6.1617 6.1617 7.4393 7.4393 8.7007 8.7007 8.7091 8.7091 k = 0.4694 0.4694-0.0000 ( 2480 PWs) bands (ev): -23.9180 -23.9180 -8.6379 -8.6379 -8.4641 -8.4641 -7.8057 -7.8057 -7.7015 -7.7015 0.4919 0.4919 1.1290 1.1290 2.1076 2.1076 6.1774 6.1774 7.4436 7.4436 8.7063 8.7063 8.7253 8.7253 k = 0.4592 0.4592-0.0000 ( 2480 PWs) bands (ev): -23.9181 -23.9181 -8.6419 -8.6419 -8.4628 -8.4628 -7.8027 -7.8027 -7.7008 -7.7008 0.4930 0.4930 1.1306 1.1306 2.1048 2.1048 6.1992 6.1992 7.4494 7.4494 8.7142 8.7142 8.7479 8.7479 k = 0.4490 0.4490-0.0000 ( 2482 PWs) bands (ev): -23.9182 -23.9182 -8.6468 -8.6468 -8.4614 -8.4614 -7.7989 -7.7989 -7.7000 -7.7000 0.4945 0.4945 1.1328 1.1328 2.1012 2.1012 6.2268 6.2268 7.4566 7.4566 8.7243 8.7243 8.7768 8.7768 k = 0.4388 0.4388-0.0000 ( 2482 PWs) bands (ev): -23.9183 -23.9183 -8.6526 -8.6526 -8.4597 -8.4597 -7.7946 -7.7946 -7.6989 -7.6989 0.4964 0.4964 1.1356 1.1356 2.0970 2.0970 6.2599 6.2599 7.4649 7.4649 8.7366 8.7366 8.8119 8.8119 k = 0.4286 0.4286-0.0000 ( 2478 PWs) bands (ev): -23.9184 -23.9184 -8.6590 -8.6590 -8.4580 -8.4580 -7.7897 -7.7897 -7.6975 -7.6975 0.4986 0.4986 1.1392 1.1392 2.0922 2.0922 6.2982 6.2982 7.4740 7.4740 8.7512 8.7512 8.8532 8.8532 k = 0.4184 0.4184-0.0000 ( 2478 PWs) bands (ev): -23.9185 -23.9185 -8.6659 -8.6659 -8.4562 -8.4562 -7.7844 -7.7844 -7.6959 -7.6959 0.5013 0.5013 1.1437 1.1437 2.0868 2.0868 6.3411 6.3411 7.4836 7.4836 8.7679 8.7679 8.9006 8.9006 k = 0.4082 0.4082-0.0000 ( 2486 PWs) bands (ev): -23.9187 -23.9187 -8.6732 -8.6732 -8.4545 -8.4545 -7.7788 -7.7788 -7.6941 -7.6941 0.5045 0.5045 1.1492 1.1492 2.0810 2.0810 6.3882 6.3882 7.4932 7.4932 8.7869 8.7869 8.9538 8.9538 k = 0.3980 0.3980-0.0000 ( 2482 PWs) bands (ev): -23.9189 -23.9189 -8.6807 -8.6807 -8.4528 -8.4528 -7.7730 -7.7730 -7.6920 -7.6920 0.5082 0.5082 1.1557 1.1557 2.0749 2.0749 6.4387 6.4387 7.5024 7.5024 8.8080 8.8080 9.0128 9.0128 k = 0.3878 0.3878-0.0000 ( 2484 PWs) bands (ev): -23.9190 -23.9190 -8.6884 -8.6884 -8.4513 -8.4513 -7.7673 -7.7673 -7.6896 -7.6896 0.5125 0.5125 1.1634 1.1634 2.0685 2.0685 6.4921 6.4921 7.5106 7.5106 8.8312 8.8312 9.0772 9.0772 k = 0.3776 0.3776-0.0000 ( 2484 PWs) bands (ev): -23.9192 -23.9192 -8.6961 -8.6961 -8.4499 -8.4499 -7.7615 -7.7615 -7.6868 -7.6868 0.5175 0.5175 1.1724 1.1724 2.0619 2.0619 6.5473 6.5473 7.5172 7.5172 8.8565 8.8565 9.1469 9.1469 k = 0.3673 0.3673-0.0000 ( 2486 PWs) bands (ev): -23.9195 -23.9195 -8.7037 -8.7037 -8.4486 -8.4486 -7.7560 -7.7560 -7.6838 -7.6838 0.5233 0.5233 1.1828 1.1828 2.0553 2.0553 6.6035 6.6035 7.5219 7.5219 8.8838 8.8838 9.2214 9.2214 k = 0.3571 0.3571-0.0000 ( 2482 PWs) bands (ev): -23.9197 -23.9197 -8.7112 -8.7112 -8.4475 -8.4475 -7.7508 -7.7508 -7.6806 -7.6806 0.5299 0.5299 1.1945 1.1945 2.0486 2.0486 6.6594 6.6594 7.5241 7.5241 8.9132 8.9132 9.2997 9.2997 k = 0.3469 0.3469-0.0000 ( 2486 PWs) bands (ev): -23.9199 -23.9199 -8.7184 -8.7184 -8.4467 -8.4467 -7.7459 -7.7459 -7.6771 -7.6771 0.5374 0.5374 1.2077 1.2077 2.0421 2.0421 6.7137 6.7137 7.5235 7.5235 8.9446 8.9446 9.3768 9.3768 k = 0.3367 0.3367-0.0000 ( 2486 PWs) bands (ev): -23.9202 -23.9202 -8.7253 -8.7253 -8.4460 -8.4460 -7.7413 -7.7413 -7.6734 -7.6734 0.5459 0.5459 1.2224 1.2224 2.0358 2.0358 6.7645 6.7645 7.5202 7.5202 8.9780 8.9780 9.3876 9.3876 k = 0.3265 0.3265-0.0000 ( 2486 PWs) bands (ev): -23.9205 -23.9205 -8.7318 -8.7318 -8.4455 -8.4455 -7.7371 -7.7371 -7.6696 -7.6696 0.5555 0.5555 1.2386 1.2386 2.0298 2.0298 6.8100 6.8100 7.5148 7.5148 9.0132 9.0132 9.2917 9.2917 k = 0.3163 0.3163-0.0000 ( 2486 PWs) bands (ev): -23.9207 -23.9207 -8.7378 -8.7378 -8.4453 -8.4453 -7.7333 -7.7333 -7.6659 -7.6659 0.5663 0.5663 1.2563 1.2563 2.0241 2.0241 6.8479 6.8479 7.5080 7.5080 9.0502 9.0502 9.1835 9.1835 k = 0.3061 0.3061-0.0000 ( 2490 PWs) bands (ev): -23.9210 -23.9210 -8.7433 -8.7433 -8.4453 -8.4453 -7.7298 -7.7298 -7.6622 -7.6622 0.5784 0.5784 1.2756 1.2756 2.0190 2.0190 6.8754 6.8754 7.5012 7.5012 9.0725 9.0725 9.0893 9.0893 k = 0.2959 0.2959-0.0000 ( 2484 PWs) bands (ev): -23.9213 -23.9213 -8.7482 -8.7482 -8.4456 -8.4456 -7.7265 -7.7265 -7.6587 -7.6587 0.5917 0.5917 1.2963 1.2963 2.0143 2.0143 6.8903 6.8903 7.4958 7.4958 8.9610 8.9610 9.1297 9.1297 k = 0.2857 0.2857-0.0000 ( 2480 PWs) bands (ev): -23.9216 -23.9216 -8.7525 -8.7525 -8.4462 -8.4462 -7.7235 -7.7235 -7.6555 -7.6555 0.6063 0.6063 1.3185 1.3185 2.0103 2.0103 6.8907 6.8907 7.4927 7.4927 8.8491 8.8491 9.1718 9.1718 k = 0.2755 0.2755-0.0000 ( 2482 PWs) bands (ev): -23.9219 -23.9219 -8.7562 -8.7562 -8.4470 -8.4470 -7.7208 -7.7208 -7.6527 -7.6527 0.6223 0.6223 1.3422 1.3422 2.0069 2.0069 6.8760 6.8760 7.4917 7.4917 8.7374 8.7374 9.2155 9.2155 k = 0.2653 0.2653-0.0000 ( 2486 PWs) bands (ev): -23.9222 -23.9222 -8.7593 -8.7593 -8.4481 -8.4481 -7.7182 -7.7182 -7.6502 -7.6502 0.6397 0.6397 1.3672 1.3672 2.0042 2.0042 6.8470 6.8470 7.4918 7.4918 8.6262 8.6262 9.2607 9.2607 k = 0.2551 0.2551-0.0000 ( 2468 PWs) bands (ev): -23.9225 -23.9225 -8.7616 -8.7616 -8.4495 -8.4495 -7.7158 -7.7158 -7.6482 -7.6482 0.6584 0.6584 1.3937 1.3937 2.0023 2.0023 6.8052 6.8052 7.4909 7.4909 8.5159 8.5159 9.3072 9.3072 k = 0.2449 0.2449-0.0000 ( 2474 PWs) bands (ev): -23.9228 -23.9228 -8.7633 -8.7633 -8.4512 -8.4512 -7.7135 -7.7135 -7.6467 -7.6467 0.6783 0.6783 1.4214 1.4214 2.0012 2.0012 6.7527 6.7527 7.4871 7.4871 8.4067 8.4067 9.3549 9.3549 k = 0.2347 0.2347-0.0000 ( 2482 PWs) bands (ev): -23.9231 -23.9231 -8.7642 -8.7642 -8.4533 -8.4533 -7.7114 -7.7114 -7.6458 -7.6458 0.6994 0.6994 1.4505 1.4505 2.0010 2.0010 6.6914 6.6914 7.4786 7.4786 8.2989 8.2989 9.4037 9.4037 k = 0.2245 0.2245-0.0000 ( 2486 PWs) bands (ev): -23.9234 -23.9234 -8.7644 -8.7644 -8.4557 -8.4557 -7.7094 -7.7094 -7.6453 -7.6453 0.7217 0.7217 1.4807 1.4807 2.0016 2.0016 6.6232 6.6232 7.4645 7.4645 8.1928 8.1928 9.4535 9.4535 k = 0.2143 0.2143-0.0000 ( 2488 PWs) bands (ev): -23.9238 -23.9238 -8.7639 -8.7639 -8.4584 -8.4584 -7.7074 -7.7074 -7.6453 -7.6453 0.7449 0.7449 1.5121 1.5121 2.0031 2.0031 6.5494 6.5494 7.4442 7.4442 8.0886 8.0886 9.5041 9.5041 k = 0.2041 0.2041-0.0000 ( 2492 PWs) bands (ev): -23.9241 -23.9241 -8.7626 -8.7626 -8.4615 -8.4615 -7.7056 -7.7056 -7.6458 -7.6458 0.7690 0.7690 1.5446 1.5446 2.0055 2.0055 6.4712 6.4712 7.4180 7.4180 7.9867 7.9867 9.5554 9.5554 k = 0.1939 0.1939-0.0000 ( 2492 PWs) bands (ev): -23.9244 -23.9244 -8.7607 -8.7607 -8.4650 -8.4650 -7.7038 -7.7038 -7.6468 -7.6468 0.7936 0.7936 1.5781 1.5781 2.0088 2.0088 6.3897 6.3897 7.3864 7.3864 7.8873 7.8873 9.6071 9.6071 k = 0.1837 0.1837-0.0000 ( 2488 PWs) bands (ev): -23.9246 -23.9246 -8.7581 -8.7581 -8.4688 -8.4688 -7.7021 -7.7021 -7.6482 -7.6482 0.8188 0.8188 1.6125 1.6125 2.0129 2.0129 6.3057 6.3057 7.3504 7.3504 7.7907 7.7907 9.6590 9.6590 k = 0.1735 0.1735-0.0000 ( 2480 PWs) bands (ev): -23.9249 -23.9249 -8.7547 -8.7547 -8.4730 -8.4730 -7.7004 -7.7004 -7.6500 -7.6500 0.8442 0.8442 1.6478 1.6478 2.0178 2.0178 6.2200 6.2200 7.3109 7.3109 7.6971 7.6971 9.7110 9.7110 k = 0.1633 0.1633-0.0000 ( 2484 PWs) bands (ev): -23.9252 -23.9252 -8.7508 -8.7508 -8.4776 -8.4776 -7.6989 -7.6989 -7.6521 -7.6521 0.8696 0.8696 1.6838 1.6838 2.0235 2.0235 6.1333 6.1333 7.2691 7.2691 7.6068 7.6068 9.7627 9.7627 k = 0.1531 0.1531-0.0000 ( 2478 PWs) bands (ev): -23.9254 -23.9254 -8.7462 -8.7462 -8.4825 -8.4825 -7.6974 -7.6974 -7.6545 -7.6545 0.8948 0.8948 1.7203 1.7203 2.0299 2.0299 6.0463 6.0463 7.2261 7.2261 7.5202 7.5202 9.8139 9.8139 k = 0.1429 0.1429-0.0000 ( 2480 PWs) bands (ev): -23.9257 -23.9257 -8.7410 -8.7410 -8.4879 -8.4879 -7.6960 -7.6960 -7.6571 -7.6571 0.9195 0.9195 1.7573 1.7573 2.0368 2.0368 5.9597 5.9597 7.1827 7.1827 7.4375 7.4375 9.8644 9.8644 k = 0.1327 0.1327-0.0000 ( 2480 PWs) bands (ev): -23.9259 -23.9259 -8.7353 -8.7353 -8.4935 -8.4935 -7.6947 -7.6947 -7.6599 -7.6599 0.9436 0.9436 1.7944 1.7944 2.0443 2.0443 5.8741 5.8741 7.1398 7.1398 7.3590 7.3590 9.9137 9.9137 k = 0.1224 0.1224-0.0000 ( 2486 PWs) bands (ev): -23.9262 -23.9262 -8.7291 -8.7291 -8.4996 -8.4996 -7.6934 -7.6934 -7.6628 -7.6628 0.9667 0.9667 1.8314 1.8314 2.0522 2.0522 5.7903 5.7903 7.0982 7.0982 7.2850 7.2850 9.9616 9.9616 k = 0.1122 0.1122-0.0000 ( 2488 PWs) bands (ev): -23.9264 -23.9264 -8.7224 -8.7224 -8.5059 -8.5059 -7.6923 -7.6923 -7.6657 -7.6657 0.9887 0.9887 1.8681 1.8681 2.0602 2.0602 5.7090 5.7090 7.0583 7.0583 7.2156 7.2156 10.0077 10.0077 k = 0.1020 0.1020-0.0000 ( 2490 PWs) bands (ev): -23.9266 -23.9266 -8.7154 -8.7154 -8.5126 -8.5126 -7.6912 -7.6912 -7.6686 -7.6686 1.0094 1.0094 1.9041 1.9041 2.0684 2.0684 5.6309 5.6309 7.0208 7.0208 7.1513 7.1513 10.0516 10.0516 k = 0.0918 0.0918-0.0000 ( 2490 PWs) bands (ev): -23.9268 -23.9268 -8.7080 -8.7080 -8.5194 -8.5194 -7.6902 -7.6902 -7.6715 -7.6715 1.0285 1.0285 1.9389 1.9389 2.0765 2.0765 5.5569 5.5569 6.9860 6.9860 7.0922 7.0922 10.0929 10.0929 k = 0.0816 0.0816-0.0000 ( 2502 PWs) bands (ev): -23.9269 -23.9269 -8.7005 -8.7005 -8.5265 -8.5265 -7.6894 -7.6894 -7.6742 -7.6742 1.0460 1.0460 1.9722 1.9722 2.0844 2.0844 5.4877 5.4877 6.9542 6.9542 7.0386 7.0386 10.1312 10.1312 k = 0.0714 0.0714-0.0000 ( 2502 PWs) bands (ev): -23.9271 -23.9271 -8.6928 -8.6928 -8.5337 -8.5337 -7.6886 -7.6886 -7.6767 -7.6767 1.0617 1.0617 2.0034 2.0034 2.0918 2.0918 5.4241 5.4241 6.9257 6.9257 6.9906 6.9906 10.1660 10.1660 k = 0.0612 0.0612-0.0000 ( 2505 PWs) bands (ev): -23.9272 -23.9272 -8.6851 -8.6851 -8.5408 -8.5408 -7.6879 -7.6879 -7.6790 -7.6790 1.0754 1.0754 2.0319 2.0319 2.0987 2.0987 5.3670 5.3670 6.9007 6.9007 6.9487 6.9487 10.1969 10.1969 k = 0.0510 0.0510-0.0000 ( 2505 PWs) bands (ev): -23.9273 -23.9273 -8.6777 -8.6777 -8.5478 -8.5478 -7.6873 -7.6873 -7.6811 -7.6811 1.0872 1.0872 2.0573 2.0573 2.1048 2.1048 5.3170 5.3170 6.8793 6.8793 6.9128 6.9128 10.2234 10.2234 k = 0.0408 0.0408-0.0000 ( 2505 PWs) bands (ev): -23.9274 -23.9274 -8.6707 -8.6707 -8.5544 -8.5544 -7.6868 -7.6868 -7.6828 -7.6828 1.0969 1.0969 2.0790 2.0790 2.1100 2.1100 5.2749 5.2749 6.8617 6.8617 6.8832 6.8832 10.2450 10.2450 k = 0.0306 0.0306-0.0000 ( 2509 PWs) bands (ev): -23.9275 -23.9275 -8.6644 -8.6644 -8.5603 -8.5603 -7.6864 -7.6864 -7.6841 -7.6841 1.1046 1.1046 2.0965 2.0965 2.1143 2.1143 5.2415 5.2415 6.8479 6.8479 6.8600 6.8600 10.2613 10.2613 k = 0.0204 0.0204-0.0000 ( 2517 PWs) bands (ev): -23.9275 -23.9275 -8.6594 -8.6594 -8.5651 -8.5651 -7.6862 -7.6862 -7.6851 -7.6851 1.1100 1.1100 2.1094 2.1094 2.1173 2.1173 5.2171 5.2171 6.8379 6.8379 6.8434 6.8434 10.2722 10.2722 k = 0.0102 0.0102-0.0000 ( 2517 PWs) bands (ev): -23.9276 -23.9276 -8.6561 -8.6561 -8.5683 -8.5683 -7.6860 -7.6860 -7.6857 -7.6857 1.1133 1.1133 2.1172 2.1172 2.1192 2.1192 5.2024 5.2024 6.8320 6.8320 6.8333 6.8333 10.2784 10.2812 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -23.9276 -23.9276 -8.6549 -8.6549 -8.5694 -8.5694 -7.6859 -7.6859 -7.6859 -7.6859 1.1144 1.1144 2.1199 2.1199 2.1199 2.1199 5.1974 5.1974 6.8300 6.8300 6.8300 6.8300 10.2802 10.2802 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -23.9276 -23.9276 -8.6549 -8.6549 -8.5694 -8.5694 -7.6859 -7.6859 -7.6859 -7.6859 1.1144 1.1144 2.1199 2.1199 2.1199 2.1199 5.1974 5.1974 6.8300 6.8300 6.8300 6.8300 10.2802 10.2802 k = 0.0083 0.0083 0.0083 ( 2517 PWs) bands (ev): -23.9276 -23.9276 -8.6561 -8.6561 -8.5683 -8.5683 -7.6860 -7.6860 -7.6857 -7.6857 1.1133 1.1133 2.1176 2.1176 2.1189 2.1189 5.2024 5.2024 6.8326 6.8326 6.8328 6.8328 10.2781 10.2782 k = 0.0167 0.0167 0.0167 ( 2517 PWs) bands (ev): -23.9275 -23.9275 -8.6594 -8.6594 -8.5652 -8.5652 -7.6862 -7.6862 -7.6851 -7.6851 1.1100 1.1100 2.1107 2.1107 2.1160 2.1160 5.2172 5.2172 6.8402 6.8402 6.8411 6.8411 10.2719 10.2720 k = 0.0250 0.0250 0.0250 ( 2511 PWs) bands (ev): -23.9275 -23.9275 -8.6644 -8.6644 -8.5604 -8.5604 -7.6866 -7.6866 -7.6840 -7.6840 1.1046 1.1046 2.0996 2.0996 2.1111 2.1111 5.2416 5.2416 6.8530 6.8530 6.8549 6.8549 10.2614 10.2614 k = 0.0333 0.0333 0.0333 ( 2505 PWs) bands (ev): -23.9274 -23.9274 -8.6706 -8.6706 -8.5545 -8.5545 -7.6871 -7.6871 -7.6825 -7.6825 1.0971 1.0971 2.0844 2.0844 2.1044 2.1044 5.2752 5.2752 6.8707 6.8707 6.8741 6.8741 10.2467 10.2468 k = 0.0417 0.0417 0.0417 ( 2505 PWs) bands (ev): -23.9273 -23.9273 -8.6775 -8.6775 -8.5480 -8.5480 -7.6877 -7.6877 -7.6807 -7.6807 1.0876 1.0876 2.0656 2.0656 2.0958 2.0958 5.3175 5.3175 6.8934 6.8934 6.8987 6.8987 10.2277 10.2277 k = 0.0500 0.0500 0.0500 ( 2505 PWs) bands (ev): -23.9272 -23.9272 -8.6848 -8.6848 -8.5411 -8.5411 -7.6885 -7.6885 -7.6785 -7.6785 1.0762 1.0762 2.0436 2.0436 2.0854 2.0854 5.3679 5.3679 6.9209 6.9209 6.9284 6.9284 10.2044 10.2044 k = 0.0583 0.0583 0.0583 ( 2499 PWs) bands (ev): -23.9271 -23.9271 -8.6922 -8.6922 -8.5341 -8.5341 -7.6895 -7.6895 -7.6760 -7.6760 1.0631 1.0631 2.0190 2.0190 2.0734 2.0734 5.4258 5.4258 6.9531 6.9531 6.9631 6.9631 10.1767 10.1767 k = 0.0667 0.0667 0.0667 ( 2499 PWs) bands (ev): -23.9269 -23.9269 -8.6996 -8.6996 -8.5272 -8.5272 -7.6905 -7.6905 -7.6734 -7.6734 1.0483 1.0483 1.9923 1.9923 2.0597 2.0597 5.4905 5.4905 6.9899 6.9899 7.0027 7.0027 10.1448 10.1448 k = 0.0750 0.0750 0.0750 ( 2493 PWs) bands (ev): -23.9268 -23.9268 -8.7068 -8.7068 -8.5203 -8.5203 -7.6917 -7.6917 -7.6705 -7.6705 1.0321 1.0321 1.9639 1.9639 2.0446 2.0446 5.5613 5.5613 7.0309 7.0309 7.0470 7.0470 10.1088 10.1088 k = 0.0833 0.0833 0.0833 ( 2481 PWs) bands (ev): -23.9266 -23.9266 -8.7137 -8.7137 -8.5138 -8.5138 -7.6930 -7.6930 -7.6676 -7.6676 1.0147 1.0147 1.9343 1.9343 2.0280 2.0280 5.6375 5.6375 7.0762 7.0762 7.0956 7.0956 10.0690 10.0690 k = 0.0917 0.0917 0.0917 ( 2478 PWs) bands (ev): -23.9264 -23.9264 -8.7202 -8.7202 -8.5075 -8.5075 -7.6944 -7.6944 -7.6646 -7.6646 0.9961 0.9961 1.9039 1.9039 2.0101 2.0101 5.7185 5.7185 7.1254 7.1254 7.1483 7.1483 10.0257 10.0257 k = 0.1000 0.1000 0.1000 ( 2487 PWs) bands (ev): -23.9261 -23.9261 -8.7262 -8.7262 -8.5015 -8.5015 -7.6960 -7.6960 -7.6616 -7.6616 0.9767 0.9767 1.8731 1.8731 1.9909 1.9909 5.8035 5.8035 7.1782 7.1782 7.2049 7.2049 9.9794 9.9796 k = 0.1083 0.1083 0.1083 ( 2481 PWs) bands (ev): -23.9259 -23.9259 -8.7317 -8.7317 -8.4960 -8.4960 -7.6976 -7.6976 -7.6588 -7.6588 0.9566 0.9566 1.8422 1.8422 1.9707 1.9707 5.8921 5.8921 7.2344 7.2344 7.2649 7.2649 9.9308 9.9318 k = 0.1167 0.1167 0.1167 ( 2490 PWs) bands (ev): -23.9257 -23.9257 -8.7366 -8.7366 -8.4907 -8.4907 -7.6994 -7.6994 -7.6561 -7.6561 0.9361 0.9361 1.8116 1.8116 1.9494 1.9494 5.9837 5.9837 7.2936 7.2936 7.3281 7.3281 9.8785 9.8799 k = 0.1250 0.1250 0.1250 ( 2478 PWs) bands (ev): -23.9254 -23.9254 -8.7409 -8.7409 -8.4859 -8.4859 -7.7012 -7.7012 -7.6537 -7.6537 0.9153 0.9153 1.7813 1.7813 1.9272 1.9272 6.0777 6.0777 7.3556 7.3556 7.3940 7.3940 9.8237 9.8237 k = 0.1333 0.1333 0.1333 ( 2481 PWs) bands (ev): -23.9251 -23.9251 -8.7444 -8.7444 -8.4814 -8.4814 -7.7032 -7.7032 -7.6516 -7.6516 0.8944 0.8944 1.7517 1.7517 1.9043 1.9043 6.1736 6.1736 7.4198 7.4198 7.4622 7.4622 9.7684 9.7684 k = 0.1417 0.1417 0.1417 ( 2481 PWs) bands (ev): -23.9248 -23.9248 -8.7473 -8.7473 -8.4773 -8.4773 -7.7052 -7.7052 -7.6498 -7.6498 0.8735 0.8735 1.7228 1.7228 1.8806 1.8806 6.2711 6.2711 7.4859 7.4859 7.5321 7.5321 9.7133 9.7133 k = 0.1500 0.1500 0.1500 ( 2481 PWs) bands (ev): -23.9245 -23.9245 -8.7495 -8.7495 -8.4736 -8.4736 -7.7073 -7.7073 -7.6485 -7.6485 0.8528 0.8528 1.6948 1.6948 1.8563 1.8563 6.3697 6.3697 7.5532 7.5532 7.6032 7.6032 9.6592 9.6592 k = 0.1583 0.1583 0.1583 ( 2482 PWs) bands (ev): -23.9242 -23.9242 -8.7509 -8.7509 -8.4703 -8.4703 -7.7095 -7.7095 -7.6476 -7.6476 0.8325 0.8325 1.6679 1.6679 1.8314 1.8314 6.4689 6.4689 7.6213 7.6213 7.6748 7.6748 9.6069 9.6069 k = 0.1667 0.1667 0.1667 ( 2479 PWs) bands (ev): -23.9239 -23.9239 -8.7516 -8.7516 -8.4672 -8.4672 -7.7118 -7.7118 -7.6473 -7.6473 0.8126 0.8126 1.6419 1.6419 1.8061 1.8061 6.5685 6.5685 7.6894 7.6894 7.7461 7.7461 9.5572 9.5572 k = 0.1750 0.1750 0.1750 ( 2479 PWs) bands (ev): -23.9236 -23.9236 -8.7516 -8.7516 -8.4645 -8.4645 -7.7141 -7.7141 -7.6475 -7.6475 0.7931 0.7931 1.6171 1.6171 1.7804 1.7804 6.6679 6.6679 7.7568 7.7568 7.8163 7.8163 9.5109 9.5109 k = 0.1833 0.1833 0.1833 ( 2491 PWs) bands (ev): -23.9232 -23.9232 -8.7509 -8.7509 -8.4621 -8.4621 -7.7164 -7.7164 -7.6483 -7.6483 0.7742 0.7742 1.5934 1.5934 1.7544 1.7544 6.7667 6.7667 7.8225 7.8225 7.8844 7.8844 9.4688 9.4688 k = 0.1917 0.1917 0.1917 ( 2485 PWs) bands (ev): -23.9229 -23.9229 -8.7494 -8.7494 -8.4599 -8.4599 -7.7188 -7.7188 -7.6496 -7.6496 0.7558 0.7558 1.5709 1.5709 1.7282 1.7282 6.8646 6.8646 7.8857 7.8857 7.9492 7.9492 9.4310 9.4310 k = 0.2000 0.2000 0.2000 ( 2473 PWs) bands (ev): -23.9225 -23.9225 -8.7472 -8.7472 -8.4579 -8.4579 -7.7213 -7.7213 -7.6515 -7.6515 0.7378 0.7378 1.5496 1.5496 1.7018 1.7018 6.9608 6.9608 7.9453 7.9453 8.0098 8.0098 9.3727 9.3727 k = 0.2083 0.2083 0.2083 ( 2473 PWs) bands (ev): -23.9221 -23.9221 -8.7444 -8.7444 -8.4561 -8.4561 -7.7237 -7.7237 -7.6540 -7.6540 0.7204 0.7204 1.5294 1.5294 1.6753 1.6753 7.0548 7.0548 8.0001 8.0001 8.0647 8.0647 9.2370 9.2370 k = 0.2167 0.2167 0.2167 ( 2479 PWs) bands (ev): -23.9218 -23.9218 -8.7410 -8.7410 -8.4546 -8.4546 -7.7262 -7.7262 -7.6571 -7.6571 0.7034 0.7034 1.5104 1.5104 1.6487 1.6487 7.1457 7.1457 8.0490 8.0490 8.1130 8.1130 9.1038 9.1038 k = 0.2250 0.2250 0.2250 ( 2476 PWs) bands (ev): -23.9214 -23.9214 -8.7370 -8.7370 -8.4531 -8.4531 -7.7287 -7.7287 -7.6608 -7.6608 0.6868 0.6868 1.4924 1.4924 1.6222 1.6222 7.2323 7.2323 8.0912 8.0912 8.1538 8.1538 8.9813 8.9813 k = 0.2333 0.2333 0.2333 ( 2482 PWs) bands (ev): -23.9211 -23.9211 -8.7326 -8.7326 -8.4518 -8.4518 -7.7312 -7.7312 -7.6649 -7.6649 0.6705 0.6705 1.4754 1.4754 1.5958 1.5958 7.3131 7.3131 8.1258 8.1258 8.1866 8.1866 8.8717 8.8717 k = 0.2417 0.2417 0.2417 ( 2476 PWs) bands (ev): -23.9207 -23.9207 -8.7276 -8.7276 -8.4505 -8.4505 -7.7337 -7.7337 -7.6696 -7.6696 0.6544 0.6544 1.4593 1.4593 1.5695 1.5695 7.3862 7.3862 8.1527 8.1527 8.2115 8.2115 8.7776 8.7776 k = 0.2500 0.2500 0.2500 ( 2470 PWs) bands (ev): -23.9203 -23.9203 -8.7223 -8.7223 -8.4492 -8.4492 -7.7362 -7.7362 -7.6746 -7.6746 0.6385 0.6385 1.4440 1.4440 1.5433 1.5433 7.4492 7.4492 8.1719 8.1719 8.2287 8.2287 8.7017 8.7017 k = 0.2583 0.2583 0.2583 ( 2476 PWs) bands (ev): -23.9199 -23.9199 -8.7167 -8.7167 -8.4479 -8.4479 -7.7386 -7.7386 -7.6801 -7.6801 0.6227 0.6227 1.4295 1.4295 1.5174 1.5174 7.4993 7.4993 8.1840 8.1840 8.2393 8.2393 8.6470 8.6470 k = 0.2667 0.2667 0.2667 ( 2476 PWs) bands (ev): -23.9196 -23.9196 -8.7108 -8.7108 -8.4466 -8.4466 -7.7411 -7.7411 -7.6858 -7.6858 0.6070 0.6070 1.4155 1.4155 1.4918 1.4918 7.5345 7.5345 8.1901 8.1901 8.2443 8.2443 8.6159 8.6159 k = 0.2750 0.2750 0.2750 ( 2476 PWs) bands (ev): -23.9192 -23.9192 -8.7049 -8.7049 -8.4451 -8.4451 -7.7435 -7.7435 -7.6919 -7.6919 0.5913 0.5913 1.4019 1.4019 1.4665 1.4665 7.5539 7.5539 8.1911 8.1911 8.2448 8.2448 8.6094 8.6094 k = 0.2833 0.2833 0.2833 ( 2482 PWs) bands (ev): -23.9189 -23.9189 -8.6988 -8.6988 -8.4435 -8.4435 -7.7459 -7.7459 -7.6981 -7.6981 0.5755 0.5755 1.3886 1.3886 1.4415 1.4415 7.5587 7.5587 8.1885 8.1885 8.2420 8.2420 8.6263 8.6263 k = 0.2917 0.2917 0.2917 ( 2485 PWs) bands (ev): -23.9185 -23.9185 -8.6929 -8.6929 -8.4417 -8.4417 -7.7482 -7.7482 -7.7044 -7.7044 0.5597 0.5597 1.3754 1.3754 1.4170 1.4170 7.5522 7.5522 8.1831 8.1831 8.2368 8.2368 8.6633 8.6633 k = 0.3000 0.3000 0.3000 ( 2473 PWs) bands (ev): -23.9181 -23.9181 -8.6870 -8.6870 -8.4396 -8.4396 -7.7505 -7.7505 -7.7108 -7.7108 0.5438 0.5438 1.3621 1.3621 1.3930 1.3930 7.5385 7.5385 8.1759 8.1759 8.2301 8.2301 8.7165 8.7165 k = 0.3083 0.3083 0.3083 ( 2473 PWs) bands (ev): -23.9178 -23.9178 -8.6814 -8.6814 -8.4374 -8.4374 -7.7527 -7.7527 -7.7171 -7.7171 0.5279 0.5279 1.3488 1.3488 1.3695 1.3695 7.5218 7.5218 8.1676 8.1676 8.2225 8.2225 8.7818 8.7818 k = 0.3167 0.3167 0.3167 ( 2485 PWs) bands (ev): -23.9175 -23.9175 -8.6761 -8.6761 -8.4348 -8.4348 -7.7549 -7.7549 -7.7234 -7.7234 0.5120 0.5120 1.3351 1.3351 1.3465 1.3465 7.5054 7.5054 8.1586 8.1586 8.2147 8.2147 8.8557 8.8557 k = 0.3250 0.3250 0.3250 ( 2485 PWs) bands (ev): -23.9171 -23.9171 -8.6711 -8.6711 -8.4319 -8.4319 -7.7570 -7.7570 -7.7295 -7.7295 0.4960 0.4960 1.3211 1.3211 1.3242 1.3242 7.4917 7.4917 8.1495 8.1495 8.2070 8.2070 8.9357 8.9357 k = 0.3333 0.3333 0.3333 ( 2485 PWs) bands (ev): -23.9168 -23.9168 -8.6666 -8.6666 -8.4288 -8.4288 -7.7590 -7.7590 -7.7354 -7.7354 0.4801 0.4801 1.3025 1.3025 1.3067 1.3067 7.4825 7.4825 8.1406 8.1406 8.1996 8.1996 9.0196 9.0196 k = 0.3417 0.3417 0.3417 ( 2473 PWs) bands (ev): -23.9165 -23.9165 -8.6625 -8.6625 -8.4254 -8.4254 -7.7610 -7.7610 -7.7410 -7.7410 0.4643 0.4643 1.2816 1.2816 1.2919 1.2919 7.4789 7.4789 8.1322 8.1322 8.1930 8.1930 9.1059 9.1059 k = 0.3500 0.3500 0.3500 ( 2467 PWs) bands (ev): -23.9162 -23.9162 -8.6590 -8.6590 -8.4217 -8.4217 -7.7629 -7.7629 -7.7463 -7.7463 0.4486 0.4486 1.2614 1.2614 1.2767 1.2767 7.4817 7.4817 8.1245 8.1245 8.1871 8.1871 9.1934 9.1934 k = 0.3583 0.3583 0.3583 ( 2461 PWs) bands (ev): -23.9159 -23.9159 -8.6559 -8.6559 -8.4178 -8.4178 -7.7647 -7.7647 -7.7512 -7.7512 0.4331 0.4331 1.2419 1.2419 1.2611 1.2611 7.4913 7.4913 8.1176 8.1176 8.1821 8.1821 9.2808 9.2808 k = 0.3667 0.3667 0.3667 ( 2461 PWs) bands (ev): -23.9156 -23.9156 -8.6533 -8.6533 -8.4138 -8.4138 -7.7664 -7.7664 -7.7557 -7.7557 0.4179 0.4179 1.2234 1.2234 1.2451 1.2451 7.5077 7.5077 8.1117 8.1117 8.1780 8.1780 9.3673 9.3673 k = 0.3750 0.3750 0.3750 ( 2461 PWs) bands (ev): -23.9154 -23.9154 -8.6512 -8.6512 -8.4096 -8.4096 -7.7680 -7.7680 -7.7599 -7.7599 0.4030 0.4030 1.2057 1.2057 1.2290 1.2290 7.5308 7.5308 8.1066 8.1066 8.1748 8.1748 9.4518 9.4518 k = 0.3833 0.3833 0.3833 ( 2458 PWs) bands (ev): -23.9151 -23.9151 -8.6496 -8.6496 -8.4054 -8.4054 -7.7696 -7.7696 -7.7635 -7.7635 0.3886 0.3886 1.1889 1.1889 1.2128 1.2128 7.5604 7.5604 8.1026 8.1026 8.1725 8.1725 9.5334 9.5334 k = 0.3917 0.3917 0.3917 ( 2464 PWs) bands (ev): -23.9149 -23.9149 -8.6484 -8.6484 -8.4012 -8.4012 -7.7710 -7.7710 -7.7668 -7.7668 0.3746 0.3746 1.1731 1.1731 1.1967 1.1967 7.5960 7.5960 8.0995 8.0995 8.1710 8.1710 9.6110 9.6110 k = 0.4000 0.4000 0.4000 ( 2470 PWs) bands (ev): -23.9147 -23.9147 -8.6475 -8.6475 -8.3971 -8.3971 -7.7724 -7.7724 -7.7696 -7.7696 0.3612 0.3612 1.1583 1.1583 1.1809 1.1809 7.6369 7.6369 8.0973 8.0973 8.1703 8.1703 9.6835 9.6835 k = 0.4083 0.4083 0.4083 ( 2464 PWs) bands (ev): -23.9145 -23.9145 -8.6469 -8.6469 -8.3932 -8.3932 -7.7736 -7.7736 -7.7720 -7.7720 0.3484 0.3484 1.1445 1.1445 1.1655 1.1655 7.6823 7.6823 8.0962 8.0962 8.1702 8.1702 9.7496 9.7496 k = 0.4167 0.4167 0.4167 ( 2458 PWs) bands (ev): -23.9143 -23.9143 -8.6466 -8.6466 -8.3894 -8.3894 -7.7748 -7.7748 -7.7740 -7.7740 0.3364 0.3364 1.1319 1.1319 1.1507 1.1507 7.7312 7.7312 8.0960 8.0960 8.1707 8.1707 9.8084 9.8084 k = 0.4250 0.4250 0.4250 ( 2467 PWs) bands (ev): -23.9141 -23.9141 -8.6466 -8.6466 -8.3859 -8.3859 -7.7758 -7.7758 -7.7756 -7.7756 0.3252 0.3252 1.1203 1.1203 1.1366 1.1366 7.7824 7.7824 8.0968 8.0968 8.1715 8.1715 9.8587 9.8587 k = 0.4333 0.4333 0.4333 ( 2470 PWs) bands (ev): -23.9140 -23.9140 -8.6466 -8.6466 -8.3827 -8.3827 -7.7769 -7.7769 -7.7767 -7.7767 0.3150 0.3150 1.1098 1.1098 1.1236 1.1236 7.8344 7.8344 8.0989 8.0989 8.1727 8.1727 9.9004 9.9004 k = 0.4417 0.4417 0.4417 ( 2476 PWs) bands (ev): -23.9138 -23.9138 -8.6468 -8.6468 -8.3798 -8.3798 -7.7780 -7.7780 -7.7776 -7.7776 0.3057 0.3057 1.1005 1.1005 1.1116 1.1116 7.8852 7.8852 8.1026 8.1026 8.1741 8.1741 9.9336 9.9336 k = 0.4500 0.4500 0.4500 ( 2476 PWs) bands (ev): -23.9137 -23.9137 -8.6470 -8.6470 -8.3773 -8.3773 -7.7787 -7.7787 -7.7783 -7.7783 0.2975 0.2975 1.0925 1.0925 1.1009 1.1009 7.9324 7.9324 8.1086 8.1086 8.1756 8.1756 9.9591 9.9591 k = 0.4583 0.4583 0.4583 ( 2470 PWs) bands (ev): -23.9136 -23.9136 -8.6473 -8.6473 -8.3751 -8.3751 -7.7793 -7.7793 -7.7789 -7.7789 0.2904 0.2904 1.0856 1.0856 1.0917 1.0917 7.9731 7.9731 8.1180 8.1180 8.1770 8.1770 9.9781 9.9781 k = 0.4667 0.4667 0.4667 ( 2467 PWs) bands (ev): -23.9135 -23.9135 -8.6476 -8.6476 -8.3733 -8.3733 -7.7797 -7.7797 -7.7794 -7.7794 0.2845 0.2845 1.0799 1.0799 1.0839 1.0839 8.0043 8.0043 8.1316 8.1316 8.1783 8.1783 9.9917 9.9917 k = 0.4750 0.4750 0.4750 ( 2467 PWs) bands (ev): -23.9134 -23.9134 -8.6478 -8.6478 -8.3719 -8.3719 -7.7800 -7.7800 -7.7798 -7.7798 0.2799 0.2799 1.0755 1.0755 1.0778 1.0778 8.0251 8.0251 8.1485 8.1485 8.1794 8.1794 10.0011 10.0011 k = 0.4833 0.4833 0.4833 ( 2455 PWs) bands (ev): -23.9134 -23.9134 -8.6480 -8.6480 -8.3708 -8.3708 -7.7801 -7.7801 -7.7800 -7.7800 0.2765 0.2765 1.0723 1.0723 1.0734 1.0734 8.0373 8.0373 8.1650 8.1650 8.1803 8.1803 10.0070 10.0070 k = 0.4917 0.4917 0.4917 ( 2443 PWs) bands (ev): -23.9133 -23.9133 -8.6481 -8.6481 -8.3702 -8.3702 -7.7802 -7.7802 -7.7802 -7.7802 0.2745 0.2745 1.0704 1.0704 1.0707 1.0707 8.0434 8.0434 8.1767 8.1767 8.1808 8.1808 10.0103 10.0103 k = 0.5000 0.5000 0.5000 ( 2440 PWs) bands (ev): -23.9133 -23.9133 -8.6481 -8.6481 -8.3700 -8.3700 -7.7803 -7.7803 -7.7803 -7.7803 0.2738 0.2738 1.0698 1.0698 1.0698 1.0698 8.0452 8.0452 8.1810 8.1810 8.1810 8.1810 10.0114 10.0114 k = 0.5000 0.5000 0.5000 ( 2440 PWs) bands (ev): -23.9133 -23.9133 -8.6481 -8.6481 -8.3700 -8.3700 -7.7803 -7.7803 -7.7803 -7.7803 0.2738 0.2738 1.0698 1.0698 1.0698 1.0698 8.0452 8.0452 8.1810 8.1810 8.1810 8.1810 10.0114 10.0114 k = 0.4898 0.5000 0.4898 ( 2440 PWs) bands (ev): -23.9133 -23.9133 -8.6481 -8.6481 -8.3702 -8.3702 -7.7803 -7.7803 -7.7802 -7.7802 0.2745 0.2745 1.0702 1.0702 1.0709 1.0709 8.0434 8.0434 8.1765 8.1765 8.1810 8.1810 10.0103 10.0103 k = 0.4796 0.5000 0.4796 ( 2458 PWs) bands (ev): -23.9134 -23.9134 -8.6480 -8.6480 -8.3709 -8.3709 -7.7803 -7.7803 -7.7799 -7.7799 0.2765 0.2765 1.0715 1.0715 1.0742 1.0742 8.0370 8.0370 8.1642 8.1642 8.1813 8.1813 10.0070 10.0070 k = 0.4694 0.5000 0.4694 ( 2466 PWs) bands (ev): -23.9134 -23.9134 -8.6478 -8.6478 -8.3719 -8.3719 -7.7803 -7.7803 -7.7794 -7.7794 0.2799 0.2799 1.0736 1.0736 1.0797 1.0797 8.0238 8.0238 8.1473 8.1473 8.1819 8.1819 10.0008 10.0008 k = 0.4592 0.5000 0.4592 ( 2466 PWs) bands (ev): -23.9135 -23.9135 -8.6475 -8.6475 -8.3733 -8.3733 -7.7804 -7.7804 -7.7787 -7.7787 0.2845 0.2845 1.0765 1.0765 1.0874 1.0874 8.0004 8.0004 8.1305 8.1305 8.1832 8.1832 9.9912 9.9912 k = 0.4490 0.5000 0.4490 ( 2466 PWs) bands (ev): -23.9136 -23.9136 -8.6473 -8.6473 -8.3751 -8.3751 -7.7804 -7.7804 -7.7779 -7.7779 0.2903 0.2903 1.0802 1.0802 1.0972 1.0972 7.9649 7.9649 8.1172 8.1172 8.1855 8.1855 9.9773 9.9773 k = 0.4388 0.5000 0.4388 ( 2466 PWs) bands (ev): -23.9137 -23.9137 -8.6470 -8.6470 -8.3772 -8.3772 -7.7803 -7.7803 -7.7768 -7.7768 0.2973 0.2973 1.0846 1.0846 1.1092 1.1092 7.9188 7.9188 8.1075 8.1075 8.1892 8.1892 9.9585 9.9585 k = 0.4286 0.5000 0.4286 ( 2470 PWs) bands (ev): -23.9138 -23.9138 -8.6467 -8.6467 -8.3798 -8.3798 -7.7801 -7.7801 -7.7756 -7.7756 0.3053 0.3053 1.0898 1.0898 1.1232 1.1232 7.8652 7.8652 8.1000 8.1000 8.1946 8.1946 9.9342 9.9342 k = 0.4184 0.5000 0.4184 ( 2462 PWs) bands (ev): -23.9139 -23.9139 -8.6464 -8.6464 -8.3826 -8.3826 -7.7798 -7.7798 -7.7742 -7.7742 0.3143 0.3143 1.0956 1.0956 1.1391 1.1391 7.8070 7.8070 8.0932 8.0932 8.2020 8.2020 9.9040 9.9040 k = 0.4082 0.5000 0.4082 ( 2458 PWs) bands (ev): -23.9141 -23.9141 -8.6463 -8.6463 -8.3858 -8.3858 -7.7794 -7.7794 -7.7726 -7.7726 0.3241 0.3241 1.1020 1.1020 1.1571 1.1571 7.7465 7.7465 8.0863 8.0863 8.2115 8.2115 9.8677 9.8677 k = 0.3980 0.5000 0.3980 ( 2458 PWs) bands (ev): -23.9143 -23.9143 -8.6462 -8.6462 -8.3892 -8.3892 -7.7787 -7.7787 -7.7708 -7.7708 0.3346 0.3346 1.1090 1.1090 1.1768 1.1768 7.6856 7.6856 8.0790 8.0790 8.2230 8.2230 9.8251 9.8251 k = 0.3878 0.5000 0.3878 ( 2456 PWs) bands (ev): -23.9144 -23.9144 -8.6464 -8.6464 -8.3929 -8.3929 -7.7778 -7.7778 -7.7688 -7.7688 0.3457 0.3457 1.1165 1.1165 1.1984 1.1984 7.6256 7.6256 8.0713 8.0713 8.2365 8.2365 9.7767 9.7767 k = 0.3776 0.5000 0.3776 ( 2456 PWs) bands (ev): -23.9146 -23.9146 -8.6468 -8.6468 -8.3967 -8.3967 -7.7767 -7.7767 -7.7667 -7.7667 0.3571 0.3571 1.1245 1.1245 1.2216 1.2216 7.5677 7.5677 8.0631 8.0631 8.2518 8.2518 9.7230 9.7230 k = 0.3673 0.5000 0.3673 ( 2456 PWs) bands (ev): -23.9148 -23.9148 -8.6475 -8.6475 -8.4007 -8.4007 -7.7752 -7.7752 -7.7644 -7.7644 0.3688 0.3688 1.1330 1.1330 1.2464 1.2464 7.5128 7.5128 8.0546 8.0546 8.2688 8.2688 9.6648 9.6648 k = 0.3571 0.5000 0.3571 ( 2464 PWs) bands (ev): -23.9151 -23.9151 -8.6486 -8.6486 -8.4047 -8.4047 -7.7735 -7.7735 -7.7620 -7.7620 0.3805 0.3805 1.1419 1.1419 1.2726 1.2726 7.4616 7.4616 8.0458 8.0458 8.2873 8.2873 9.6031 9.6031 k = 0.3469 0.5000 0.3469 ( 2464 PWs) bands (ev): -23.9153 -23.9153 -8.6501 -8.6501 -8.4086 -8.4086 -7.7713 -7.7713 -7.7593 -7.7593 0.3920 0.3920 1.1512 1.1512 1.3002 1.3002 7.4149 7.4149 8.0370 8.0370 8.3069 8.3069 9.5390 9.5390 k = 0.3367 0.5000 0.3367 ( 2464 PWs) bands (ev): -23.9156 -23.9156 -8.6521 -8.6521 -8.4125 -8.4125 -7.7688 -7.7688 -7.7566 -7.7566 0.4031 0.4031 1.1610 1.1610 1.3290 1.3290 7.3731 7.3731 8.0282 8.0282 8.3274 8.3274 9.4735 9.4735 k = 0.3265 0.5000 0.3265 ( 2460 PWs) bands (ev): -23.9158 -23.9158 -8.6547 -8.6547 -8.4161 -8.4161 -7.7660 -7.7660 -7.7537 -7.7537 0.4137 0.4137 1.1712 1.1712 1.3589 1.3589 7.3368 7.3368 8.0195 8.0195 8.3483 8.3483 9.4080 9.4080 k = 0.3163 0.5000 0.3163 ( 2464 PWs) bands (ev): -23.9161 -23.9161 -8.6579 -8.6579 -8.4194 -8.4194 -7.7627 -7.7627 -7.7507 -7.7507 0.4235 0.4235 1.1820 1.1820 1.3897 1.3897 7.3063 7.3063 8.0111 8.0111 8.3688 8.3688 9.3437 9.3437 k = 0.3061 0.5000 0.3061 ( 2468 PWs) bands (ev): -23.9164 -23.9164 -8.6617 -8.6617 -8.4225 -8.4225 -7.7591 -7.7591 -7.7475 -7.7475 0.4323 0.4323 1.1932 1.1932 1.4214 1.4214 7.2818 7.2818 8.0030 8.0030 8.3879 8.3879 9.2823 9.2823 k = 0.2959 0.5000 0.2959 ( 2476 PWs) bands (ev): -23.9166 -23.9166 -8.6663 -8.6663 -8.4251 -8.4251 -7.7551 -7.7551 -7.7442 -7.7442 0.4399 0.4399 1.2049 1.2049 1.4537 1.4537 7.2637 7.2637 7.9955 7.9955 8.4044 8.4044 9.2258 9.2258 k = 0.2857 0.5000 0.2857 ( 2464 PWs) bands (ev): -23.9169 -23.9169 -8.6716 -8.6716 -8.4272 -8.4272 -7.7508 -7.7508 -7.7408 -7.7408 0.4461 0.4461 1.2173 1.2173 1.4866 1.4866 7.2521 7.2521 7.9884 7.9884 8.4164 8.4164 9.1763 9.1763 k = 0.2755 0.5000 0.2755 ( 2476 PWs) bands (ev): -23.9172 -23.9172 -8.6775 -8.6775 -8.4289 -8.4289 -7.7462 -7.7462 -7.7373 -7.7373 0.4509 0.4509 1.2303 1.2303 1.5198 1.5198 7.2470 7.2470 7.9820 7.9820 8.4219 8.4219 9.1365 9.1366 k = 0.2653 0.5000 0.2653 ( 2472 PWs) bands (ev): -23.9175 -23.9175 -8.6842 -8.6842 -8.4300 -8.4300 -7.7413 -7.7413 -7.7336 -7.7336 0.4540 0.4540 1.2440 1.2440 1.5533 1.5533 7.2487 7.2487 7.9764 7.9764 8.4186 8.4186 9.1091 9.1091 k = 0.2551 0.5000 0.2551 ( 2480 PWs) bands (ev): -23.9178 -23.9178 -8.6915 -8.6915 -8.4307 -8.4307 -7.7362 -7.7362 -7.7297 -7.7297 0.4554 0.4554 1.2583 1.2583 1.5869 1.5869 7.2569 7.2569 7.9714 7.9714 8.4049 8.4049 9.0957 9.0957 k = 0.2449 0.5000 0.2449 ( 2480 PWs) bands (ev): -23.9181 -23.9181 -8.6993 -8.6993 -8.4309 -8.4309 -7.7312 -7.7312 -7.7256 -7.7256 0.4550 0.4550 1.2733 1.2733 1.6204 1.6204 7.2717 7.2717 7.9673 7.9673 8.3807 8.3807 9.0972 9.0972 k = 0.2347 0.5000 0.2347 ( 2474 PWs) bands (ev): -23.9184 -23.9184 -8.7076 -8.7076 -8.4306 -8.4306 -7.7263 -7.7263 -7.7209 -7.7209 0.4529 0.4529 1.2890 1.2890 1.6538 1.6538 7.2929 7.2929 7.9640 7.9640 8.3469 8.3469 9.1127 9.1127 k = 0.2245 0.5000 0.2245 ( 2486 PWs) bands (ev): -23.9187 -23.9187 -8.7163 -8.7163 -8.4300 -8.4300 -7.7218 -7.7218 -7.7157 -7.7157 0.4490 0.4490 1.3052 1.3052 1.6868 1.6868 7.3203 7.3203 7.9615 7.9615 8.3055 8.3055 9.1403 9.1403 k = 0.2143 0.5000 0.2143 ( 2482 PWs) bands (ev): -23.9190 -23.9190 -8.7254 -8.7254 -8.4289 -8.4289 -7.7177 -7.7177 -7.7100 -7.7100 0.4435 0.4435 1.3220 1.3220 1.7195 1.7195 7.3538 7.3538 7.9599 7.9599 8.2588 8.2588 9.1781 9.1781 k = 0.2041 0.5000 0.2041 ( 2482 PWs) bands (ev): -23.9193 -23.9193 -8.7346 -8.7346 -8.4276 -8.4276 -7.7138 -7.7138 -7.7039 -7.7039 0.4365 0.4365 1.3391 1.3391 1.7515 1.7515 7.3930 7.3930 7.9591 7.9591 8.2087 8.2087 9.2238 9.2238 k = 0.1939 0.5000 0.1939 ( 2482 PWs) bands (ev): -23.9196 -23.9196 -8.7440 -8.7440 -8.4260 -8.4260 -7.7100 -7.7100 -7.6977 -7.6977 0.4280 0.4280 1.3566 1.3566 1.7829 1.7829 7.4375 7.4375 7.9591 7.9591 8.1569 8.1569 9.2754 9.2754 k = 0.1837 0.5000 0.1837 ( 2478 PWs) bands (ev): -23.9198 -23.9198 -8.7535 -8.7535 -8.4242 -8.4242 -7.7064 -7.7064 -7.6914 -7.6914 0.4183 0.4183 1.3742 1.3742 1.8136 1.8136 7.4870 7.4870 7.9598 7.9598 8.1048 8.1048 9.3300 9.3300 k = 0.1735 0.5000 0.1735 ( 2490 PWs) bands (ev): -23.9201 -23.9201 -8.7629 -8.7629 -8.4223 -8.4223 -7.7028 -7.7028 -7.6851 -7.6851 0.4076 0.4076 1.3918 1.3918 1.8433 1.8433 7.5408 7.5408 7.9609 7.9609 8.0536 8.0536 9.3792 9.3792 k = 0.1633 0.5000 0.1633 ( 2490 PWs) bands (ev): -23.9204 -23.9204 -8.7722 -8.7722 -8.4202 -8.4202 -7.6994 -7.6994 -7.6788 -7.6788 0.3960 0.3960 1.4093 1.4093 1.8721 1.8721 7.5984 7.5984 7.9610 7.9610 8.0054 8.0054 9.3938 9.3938 k = 0.1531 0.5000 0.1531 ( 2480 PWs) bands (ev): -23.9206 -23.9206 -8.7812 -8.7812 -8.4181 -8.4181 -7.6960 -7.6960 -7.6726 -7.6726 0.3838 0.3838 1.4266 1.4266 1.8997 1.8997 7.6589 7.6589 7.9449 7.9449 7.9761 7.9761 9.3730 9.3730 k = 0.1429 0.5000 0.1429 ( 2488 PWs) bands (ev): -23.9209 -23.9209 -8.7901 -8.7901 -8.4159 -8.4159 -7.6928 -7.6928 -7.6666 -7.6666 0.3712 0.3712 1.4434 1.4434 1.9262 1.9262 7.7208 7.7208 7.9046 7.9046 7.9751 7.9751 9.3434 9.3434 k = 0.1327 0.5000 0.1327 ( 2488 PWs) bands (ev): -23.9211 -23.9211 -8.7985 -8.7985 -8.4137 -8.4137 -7.6898 -7.6898 -7.6608 -7.6608 0.3584 0.3584 1.4597 1.4597 1.9514 1.9514 7.7787 7.7787 7.8686 7.8686 7.9784 7.9784 9.3120 9.3120 k = 0.1224 0.5000 0.1224 ( 2476 PWs) bands (ev): -23.9213 -23.9213 -8.8066 -8.8066 -8.4115 -8.4115 -7.6868 -7.6868 -7.6552 -7.6552 0.3456 0.3456 1.4753 1.4753 1.9753 1.9753 7.7956 7.7956 7.8767 7.8767 7.9827 7.9827 9.2806 9.2806 k = 0.1122 0.5000 0.1122 ( 2476 PWs) bands (ev): -23.9215 -23.9215 -8.8143 -8.8143 -8.4094 -8.4094 -7.6841 -7.6841 -7.6498 -7.6498 0.3331 0.3331 1.4900 1.4900 1.9976 1.9976 7.7662 7.7662 7.9338 7.9338 7.9876 7.9876 9.2498 9.2498 k = 0.1020 0.5000 0.1020 ( 2480 PWs) bands (ev): -23.9217 -23.9217 -8.8214 -8.8214 -8.4075 -8.4075 -7.6816 -7.6816 -7.6449 -7.6449 0.3209 0.3209 1.5038 1.5038 2.0184 2.0184 7.7323 7.7323 7.9925 7.9925 7.9975 7.9975 9.2201 9.2201 k = 0.0918 0.5000 0.0918 ( 2480 PWs) bands (ev): -23.9219 -23.9219 -8.8280 -8.8280 -8.4056 -8.4056 -7.6792 -7.6792 -7.6402 -7.6402 0.3094 0.3094 1.5166 1.5166 2.0376 2.0376 7.7000 7.7000 7.9978 7.9978 8.0605 8.0605 9.1919 9.1919 k = 0.0816 0.5000 0.0816 ( 2480 PWs) bands (ev): -23.9220 -23.9220 -8.8340 -8.8340 -8.4038 -8.4038 -7.6771 -7.6771 -7.6360 -7.6360 0.2986 0.2986 1.5283 1.5283 2.0550 2.0550 7.6705 7.6705 8.0030 8.0030 8.1209 8.1209 9.1655 9.1655 k = 0.0714 0.5000 0.0714 ( 2478 PWs) bands (ev): -23.9222 -23.9222 -8.8394 -8.8394 -8.4023 -8.4023 -7.6751 -7.6751 -7.6321 -7.6321 0.2887 0.2887 1.5388 1.5388 2.0706 2.0706 7.6441 7.6441 8.0079 8.0079 8.1773 8.1773 9.1413 9.1413 k = 0.0612 0.5000 0.0612 ( 2478 PWs) bands (ev): -23.9223 -23.9223 -8.8441 -8.8441 -8.4008 -8.4008 -7.6734 -7.6734 -7.6288 -7.6288 0.2798 0.2798 1.5480 1.5480 2.0843 2.0843 7.6210 7.6210 8.0125 8.0125 8.2286 8.2286 9.1194 9.1194 k = 0.0510 0.5000 0.0510 ( 2470 PWs) bands (ev): -23.9224 -23.9224 -8.8481 -8.8481 -8.3996 -8.3996 -7.6720 -7.6720 -7.6259 -7.6259 0.2721 0.2721 1.5558 1.5558 2.0960 2.0960 7.6013 7.6013 8.0167 8.0167 8.2737 8.2737 9.1003 9.1003 k = 0.0408 0.5000 0.0408 ( 2462 PWs) bands (ev): -23.9224 -23.9224 -8.8515 -8.8515 -8.3986 -8.3986 -7.6708 -7.6708 -7.6235 -7.6235 0.2657 0.2657 1.5623 1.5623 2.1057 2.1057 7.5851 7.5851 8.0203 8.0203 8.3117 8.3117 9.0842 9.0842 k = 0.0306 0.5000 0.0306 ( 2466 PWs) bands (ev): -23.9225 -23.9225 -8.8541 -8.8541 -8.3978 -8.3978 -7.6698 -7.6698 -7.6216 -7.6216 0.2606 0.2606 1.5674 1.5674 2.1133 2.1133 7.5725 7.5725 8.0232 8.0232 8.3420 8.3420 9.0714 9.0714 k = 0.0204 0.5000 0.0204 ( 2474 PWs) bands (ev): -23.9226 -23.9226 -8.8560 -8.8560 -8.3972 -8.3972 -7.6692 -7.6692 -7.6202 -7.6202 0.2570 0.2570 1.5711 1.5711 2.1188 2.1188 7.5634 7.5634 8.0253 8.0253 8.3640 8.3640 9.0620 9.0620 k = 0.0102 0.5000 0.0102 ( 2496 PWs) bands (ev): -23.9226 -23.9226 -8.8571 -8.8571 -8.3969 -8.3969 -7.6688 -7.6688 -7.6194 -7.6194 0.2547 0.2547 1.5733 1.5733 2.1221 2.1221 7.5580 7.5580 8.0266 8.0266 8.3774 8.3774 9.0563 9.0563 k = 0.0000 0.5000-0.0000 ( 2496 PWs) bands (ev): -23.9226 -23.9226 -8.8575 -8.8575 -8.3968 -8.3968 -7.6687 -7.6687 -7.6192 -7.6192 0.2540 0.2540 1.5740 1.5740 2.1232 2.1232 7.5562 7.5562 8.0271 8.0271 8.3818 8.3818 9.0544 9.0544 k = 0.5000 0.5000-0.0000 ( 2496 PWs) bands (ev): -23.9179 -23.9179 -8.6325 -8.6325 -8.4659 -8.4659 -7.8097 -7.8097 -7.7024 -7.7024 0.4905 0.4905 1.1271 1.1271 2.1113 2.1113 6.1490 6.1490 7.4358 7.4358 8.6960 8.6960 8.6963 8.6963 k = 0.5000 0.5000 0.0143 ( 2480 PWs) bands (ev): -23.9179 -23.9179 -8.6325 -8.6325 -8.4657 -8.4657 -7.8096 -7.8096 -7.7025 -7.7025 0.4902 0.4902 1.1270 1.1270 2.1082 2.1082 6.1516 6.1516 7.4417 7.4417 8.6942 8.6942 8.6947 8.6947 k = 0.5000 0.5000 0.0286 ( 2480 PWs) bands (ev): -23.9179 -23.9179 -8.6326 -8.6326 -8.4651 -8.4651 -7.8094 -7.8094 -7.7030 -7.7030 0.4893 0.4893 1.1267 1.1267 2.0992 2.0992 6.1596 6.1596 7.4591 7.4591 8.6886 8.6886 8.6899 8.6899 k = 0.5000 0.5000 0.0429 ( 2480 PWs) bands (ev): -23.9178 -23.9178 -8.6327 -8.6327 -8.4642 -8.4642 -7.8091 -7.8091 -7.7039 -7.7039 0.4879 0.4879 1.1261 1.1261 2.0843 2.0843 6.1728 6.1728 7.4880 7.4880 8.6795 8.6795 8.6821 8.6821 k = 0.5000 0.5000 0.0571 ( 2480 PWs) bands (ev): -23.9178 -23.9178 -8.6329 -8.6329 -8.4629 -8.4629 -7.8087 -7.8087 -7.7050 -7.7050 0.4859 0.4859 1.1253 1.1253 2.0638 2.0638 6.1913 6.1913 7.5279 7.5279 8.6670 8.6670 8.6713 8.6713 k = 0.5000 0.5000 0.0714 ( 2488 PWs) bands (ev): -23.9177 -23.9177 -8.6331 -8.6331 -8.4612 -8.4612 -7.8082 -7.8082 -7.7065 -7.7065 0.4833 0.4833 1.1244 1.1244 2.0381 2.0381 6.2149 6.2149 7.5785 7.5785 8.6514 8.6514 8.6579 8.6579 k = 0.5000 0.5000 0.0857 ( 2480 PWs) bands (ev): -23.9176 -23.9176 -8.6333 -8.6333 -8.4593 -8.4593 -7.8076 -7.8076 -7.7083 -7.7083 0.4801 0.4801 1.1232 1.1232 2.0077 2.0077 6.2437 6.2437 7.6391 7.6391 8.6330 8.6330 8.6420 8.6420 k = 0.5000 0.5000 0.1000 ( 2480 PWs) bands (ev): -23.9175 -23.9175 -8.6336 -8.6336 -8.4569 -8.4569 -7.8069 -7.8069 -7.7103 -7.7103 0.4764 0.4764 1.1219 1.1219 1.9730 1.9730 6.2776 6.2776 7.7093 7.7093 8.6122 8.6122 8.6239 8.6239 k = 0.5000 0.5000 0.1143 ( 2472 PWs) bands (ev): -23.9173 -23.9173 -8.6340 -8.6340 -8.4543 -8.4543 -7.8060 -7.8060 -7.7127 -7.7127 0.4721 0.4721 1.1203 1.1203 1.9347 1.9347 6.3165 6.3165 7.7882 7.7882 8.5892 8.5892 8.6041 8.6041 k = 0.5000 0.5000 0.1286 ( 2476 PWs) bands (ev): -23.9172 -23.9172 -8.6344 -8.6344 -8.4514 -8.4514 -7.8051 -7.8051 -7.7152 -7.7152 0.4672 0.4672 1.1186 1.1186 1.8932 1.8932 6.3602 6.3602 7.8753 7.8753 8.5645 8.5645 8.5827 8.5827 k = 0.5000 0.5000 0.1429 ( 2476 PWs) bands (ev): -23.9171 -23.9171 -8.6349 -8.6349 -8.4483 -8.4483 -7.8041 -7.8041 -7.7180 -7.7180 0.4618 0.4618 1.1167 1.1167 1.8492 1.8492 6.4088 6.4088 7.9696 7.9696 8.5385 8.5385 8.5602 8.5602 k = 0.5000 0.5000 0.1571 ( 2476 PWs) bands (ev): -23.9169 -23.9169 -8.6353 -8.6353 -8.4448 -8.4448 -7.8031 -7.8031 -7.7210 -7.7210 0.4558 0.4558 1.1147 1.1147 1.8033 1.8033 6.4619 6.4619 8.0705 8.0705 8.5114 8.5114 8.5368 8.5368 k = 0.5000 0.5000 0.1714 ( 2480 PWs) bands (ev): -23.9167 -23.9167 -8.6359 -8.6359 -8.4412 -8.4412 -7.8020 -7.8020 -7.7241 -7.7241 0.4494 0.4494 1.1125 1.1125 1.7560 1.7560 6.5196 6.5196 8.1771 8.1771 8.4837 8.4837 8.5129 8.5129 k = 0.5000 0.5000 0.1857 ( 2480 PWs) bands (ev): -23.9165 -23.9165 -8.6365 -8.6365 -8.4374 -8.4374 -7.8008 -7.8008 -7.7273 -7.7273 0.4423 0.4423 1.1103 1.1103 1.7078 1.7078 6.5816 6.5816 8.2885 8.2885 8.4557 8.4557 8.4887 8.4887 k = 0.5000 0.5000 0.2000 ( 2480 PWs) bands (ev): -23.9163 -23.9163 -8.6371 -8.6371 -8.4334 -8.4334 -7.7996 -7.7996 -7.7307 -7.7307 0.4348 0.4348 1.1079 1.1079 1.6592 1.6592 6.6477 6.6477 8.4038 8.4038 8.4276 8.4276 8.4647 8.4647 k = 0.5000 0.5000 0.2143 ( 2472 PWs) bands (ev): -23.9161 -23.9161 -8.6377 -8.6377 -8.4293 -8.4293 -7.7983 -7.7983 -7.7341 -7.7341 0.4268 0.4268 1.1055 1.1055 1.6108 1.6108 6.7178 6.7178 8.3997 8.3997 8.4401 8.4401 8.5230 8.5230 k = 0.5000 0.5000 0.2286 ( 2476 PWs) bands (ev): -23.9159 -23.9159 -8.6383 -8.6383 -8.4251 -8.4251 -7.7970 -7.7970 -7.7376 -7.7376 0.4183 0.4183 1.1030 1.1030 1.5629 1.5629 6.7915 6.7915 8.3723 8.3723 8.4167 8.4167 8.6439 8.6439 k = 0.5000 0.5000 0.2429 ( 2476 PWs) bands (ev): -23.9157 -23.9157 -8.6390 -8.6390 -8.4208 -8.4208 -7.7957 -7.7957 -7.7412 -7.7412 0.4095 0.4095 1.1004 1.1004 1.5160 1.5160 6.8687 6.8687 8.3456 8.3456 8.3937 8.3937 8.7662 8.7662 k = 0.5000 0.5000 0.2571 ( 2476 PWs) bands (ev): -23.9155 -23.9155 -8.6397 -8.6397 -8.4165 -8.4165 -7.7944 -7.7944 -7.7446 -7.7446 0.4002 0.4002 1.0978 1.0978 1.4704 1.4704 6.9489 6.9489 8.3197 8.3197 8.3716 8.3716 8.8891 8.8891 k = 0.5000 0.5000 0.2714 ( 2476 PWs) bands (ev): -23.9153 -23.9153 -8.6404 -8.6404 -8.4122 -8.4122 -7.7931 -7.7931 -7.7481 -7.7481 0.3906 0.3906 1.0953 1.0953 1.4264 1.4264 7.0320 7.0320 8.2948 8.2948 8.3503 8.3503 9.0114 9.0114 k = 0.5000 0.5000 0.2857 ( 2476 PWs) bands (ev): -23.9151 -23.9151 -8.6412 -8.6412 -8.4080 -8.4080 -7.7918 -7.7918 -7.7515 -7.7515 0.3807 0.3807 1.0927 1.0927 1.3843 1.3843 7.1173 7.1173 8.2712 8.2712 8.3301 8.3301 9.1322 9.1322 k = 0.5000 0.5000 0.3000 ( 2460 PWs) bands (ev): -23.9149 -23.9149 -8.6419 -8.6419 -8.4038 -8.4038 -7.7905 -7.7905 -7.7548 -7.7548 0.3707 0.3707 1.0902 1.0902 1.3445 1.3445 7.2046 7.2046 8.2488 8.2488 8.3110 8.3110 9.2504 9.2504 k = 0.5000 0.5000 0.3143 ( 2468 PWs) bands (ev): -23.9147 -23.9147 -8.6426 -8.6426 -8.3997 -8.3997 -7.7893 -7.7893 -7.7580 -7.7580 0.3605 0.3605 1.0878 1.0878 1.3069 1.3069 7.2932 7.2932 8.2279 8.2279 8.2930 8.2930 9.3648 9.3648 k = 0.5000 0.5000 0.3286 ( 2460 PWs) bands (ev): -23.9145 -23.9145 -8.6433 -8.6433 -8.3958 -8.3958 -7.7881 -7.7881 -7.7610 -7.7610 0.3504 0.3504 1.0854 1.0854 1.2719 1.2719 7.3826 7.3826 8.2084 8.2084 8.2764 8.2764 9.4742 9.4742 k = 0.5000 0.5000 0.3429 ( 2460 PWs) bands (ev): -23.9144 -23.9144 -8.6440 -8.6440 -8.3921 -8.3921 -7.7869 -7.7869 -7.7639 -7.7639 0.3403 0.3403 1.0831 1.0831 1.2395 1.2395 7.4720 7.4720 8.1907 8.1907 8.2611 8.2611 9.5771 9.5771 k = 0.5000 0.5000 0.3571 ( 2460 PWs) bands (ev): -23.9142 -23.9142 -8.6446 -8.6446 -8.3885 -8.3885 -7.7858 -7.7858 -7.7666 -7.7666 0.3305 0.3305 1.0810 1.0810 1.2099 1.2099 7.5604 7.5604 8.1746 8.1746 8.2470 8.2470 9.6720 9.6720 k = 0.5000 0.5000 0.3714 ( 2464 PWs) bands (ev): -23.9141 -23.9141 -8.6452 -8.6452 -8.3852 -8.3852 -7.7849 -7.7849 -7.7691 -7.7691 0.3211 0.3211 1.0790 1.0790 1.1831 1.1831 7.6469 7.6469 8.1605 8.1605 8.2344 8.2344 9.7570 9.7570 k = 0.5000 0.5000 0.3857 ( 2476 PWs) bands (ev): -23.9139 -23.9139 -8.6458 -8.6458 -8.3822 -8.3822 -7.7839 -7.7839 -7.7714 -7.7714 0.3121 0.3121 1.0772 1.0772 1.1592 1.1592 7.7302 7.7302 8.1485 8.1485 8.2231 8.2231 9.8302 9.8302 k = 0.5000 0.5000 0.4000 ( 2476 PWs) bands (ev): -23.9138 -23.9138 -8.6463 -8.6463 -8.3795 -8.3795 -7.7831 -7.7831 -7.7734 -7.7734 0.3039 0.3039 1.0755 1.0755 1.1381 1.1381 7.8085 7.8085 8.1390 8.1390 8.2131 8.2131 9.8900 9.8900 k = 0.5000 0.5000 0.4143 ( 2476 PWs) bands (ev): -23.9137 -23.9137 -8.6468 -8.6468 -8.3770 -8.3770 -7.7824 -7.7824 -7.7752 -7.7752 0.2963 0.2963 1.0740 1.0740 1.1199 1.1199 7.8798 7.8798 8.1326 8.1326 8.2046 8.2046 9.9353 9.9353 k = 0.5000 0.5000 0.4286 ( 2468 PWs) bands (ev): -23.9136 -23.9136 -8.6472 -8.6472 -8.3749 -8.3749 -7.7817 -7.7817 -7.7767 -7.7767 0.2897 0.2897 1.0728 1.0728 1.1045 1.1045 7.9412 7.9412 8.1307 8.1307 8.1973 8.1973 9.9670 9.9670 k = 0.5000 0.5000 0.4429 ( 2468 PWs) bands (ev): -23.9135 -23.9135 -8.6475 -8.6475 -8.3732 -8.3732 -7.7812 -7.7812 -7.7780 -7.7780 0.2842 0.2842 1.0717 1.0717 1.0920 1.0920 7.9890 7.9890 8.1350 8.1350 8.1914 8.1914 9.9875 9.9875 k = 0.5000 0.5000 0.4571 ( 2468 PWs) bands (ev): -23.9134 -23.9134 -8.6478 -8.6478 -8.3718 -8.3718 -7.7808 -7.7808 -7.7790 -7.7790 0.2797 0.2797 1.0709 1.0709 1.0822 1.0822 8.0202 8.0202 8.1470 8.1470 8.1868 8.1868 9.9999 9.9999 k = 0.5000 0.5000 0.4714 ( 2460 PWs) bands (ev): -23.9134 -23.9134 -8.6480 -8.6480 -8.3708 -8.3708 -7.7805 -7.7805 -7.7797 -7.7797 0.2765 0.2765 1.0703 1.0703 1.0753 1.0753 8.0364 8.0364 8.1630 8.1630 8.1836 8.1836 10.0069 10.0069 k = 0.5000 0.5000 0.4857 ( 2440 PWs) bands (ev): -23.9133 -23.9133 -8.6481 -8.6481 -8.3702 -8.3702 -7.7803 -7.7803 -7.7801 -7.7801 0.2745 0.2745 1.0699 1.0699 1.0712 1.0712 8.0433 8.0433 8.1761 8.1761 8.1816 8.1816 10.0103 10.0103 k = 0.5000 0.5000 0.5000 ( 2440 PWs) bands (ev): -23.9133 -23.9133 -8.6481 -8.6481 -8.3700 -8.3700 -7.7803 -7.7803 -7.7803 -7.7803 0.2738 0.2738 1.0698 1.0698 1.0698 1.0698 8.0452 8.0452 8.1810 8.1810 8.1810 8.1810 10.0114 10.0114 Writing output data file RbI.save init_run : 0.17s CPU 0.27s WALL ( 1 calls) electrons : 39.06s CPU 40.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.05s CPU 40.06s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 269 calls) cegterg : 36.56s CPU 37.31s WALL ( 430 calls) Called by sum_band: Called by *egterg: h_psi : 16.43s CPU 16.76s WALL ( 7193 calls) s_psi : 0.83s CPU 0.82s WALL ( 7193 calls) g_psi : 0.04s CPU 0.06s WALL ( 6494 calls) cdiaghg : 17.78s CPU 18.17s WALL ( 6763 calls) cegterg:over : 1.00s CPU 1.09s WALL ( 6494 calls) cegterg:upda : 0.92s CPU 0.92s WALL ( 6494 calls) cegterg:last : 0.45s CPU 0.46s WALL ( 1051 calls) cdiaghg:chol : 0.96s CPU 0.93s WALL ( 6763 calls) cdiaghg:inve : 0.30s CPU 0.26s WALL ( 6763 calls) cdiaghg:para : 1.15s CPU 1.23s WALL ( 13526 calls) Called by h_psi: h_psi:vloc : 14.52s CPU 14.92s WALL ( 7193 calls) h_psi:vnl : 1.90s CPU 1.81s WALL ( 7193 calls) add_vuspsi : 1.08s CPU 1.00s WALL ( 7193 calls) General routines calbec : 0.82s CPU 0.79s WALL ( 7193 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.60s CPU 13.89s WALL ( 309520 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.13s WALL ( 538 calls) Parallel routines fft_scatter : 7.10s CPU 7.35s WALL ( 309543 calls) PWSCF : 45.30s CPU 52.52s WALL This run was terminated on: 11:19: 5 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=