Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:46: 1 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: ./Zr3Hg.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 101 48 13 4613 1533 230 Max 102 49 15 4616 1551 236 Sum 3657 1757 505 166101 55467 8409 bravais-lattice index = 14 lattice parameter (alat) = 10.5037 a.u. unit-cell volume = 1158.8373 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.503664 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Zr 4.00 91.22400 Zr( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(30) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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= 222 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 2) = ( 0.0000000 0.0172414 -0.0000000), wk = 0.0045045 k( 3) = ( 0.0000000 0.0344828 -0.0000000), wk = 0.0045045 k( 4) = ( 0.0000000 0.0517241 -0.0000000), wk = 0.0045045 k( 5) = ( 0.0000000 0.0689655 -0.0000000), wk = 0.0045045 k( 6) = ( 0.0000000 0.0862069 -0.0000000), wk = 0.0045045 k( 7) = ( 0.0000000 0.1034483 -0.0000000), wk = 0.0045045 k( 8) = ( 0.0000000 0.1206897 -0.0000000), wk = 0.0045045 k( 9) = ( 0.0000000 0.1379310 -0.0000000), wk = 0.0045045 k( 10) = ( 0.0000000 0.1551724 -0.0000000), wk = 0.0045045 k( 11) = ( 0.0000000 0.1724138 -0.0000000), wk = 0.0045045 k( 12) = ( 0.0000000 0.1896552 -0.0000000), wk = 0.0045045 k( 13) = ( 0.0000000 0.2068966 -0.0000000), wk = 0.0045045 k( 14) = ( 0.0000000 0.2241379 -0.0000000), wk = 0.0045045 k( 15) = ( 0.0000000 0.2413793 -0.0000000), wk = 0.0045045 k( 16) = ( 0.0000000 0.2586207 -0.0000000), wk = 0.0045045 k( 17) = ( 0.0000000 0.2758621 -0.0000000), wk = 0.0045045 k( 18) = ( 0.0000000 0.2931034 -0.0000000), wk = 0.0045045 k( 19) = ( 0.0000000 0.3103448 -0.0000000), wk = 0.0045045 k( 20) = ( 0.0000000 0.3275862 -0.0000000), wk = 0.0045045 k( 21) = ( 0.0000000 0.3448276 -0.0000000), wk = 0.0045045 k( 22) = ( 0.0000000 0.3620690 -0.0000000), wk = 0.0045045 k( 23) = ( 0.0000000 0.3793103 -0.0000000), wk = 0.0045045 k( 24) = ( 0.0000000 0.3965517 -0.0000000), wk = 0.0045045 k( 25) = ( 0.0000000 0.4137931 -0.0000000), wk = 0.0045045 k( 26) = ( 0.0000000 0.4310345 -0.0000000), wk = 0.0045045 k( 27) = ( 0.0000000 0.4482759 -0.0000000), wk = 0.0045045 k( 28) = ( 0.0000000 0.4655172 -0.0000000), wk = 0.0045045 k( 29) = ( 0.0000000 0.4827586 -0.0000000), wk = 0.0045045 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045045 k( 31) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045045 k( 32) = ( 0.0172414 0.5000000 -0.0000000), wk = 0.0045045 k( 33) = ( 0.0344828 0.5000000 -0.0000000), wk = 0.0045045 k( 34) = ( 0.0517241 0.5000000 -0.0000000), wk = 0.0045045 k( 35) = ( 0.0689655 0.5000000 -0.0000000), wk = 0.0045045 k( 36) = ( 0.0862069 0.5000000 -0.0000000), wk = 0.0045045 k( 37) = ( 0.1034483 0.5000000 -0.0000000), wk = 0.0045045 k( 38) = ( 0.1206897 0.5000000 -0.0000000), wk = 0.0045045 k( 39) = ( 0.1379310 0.5000000 -0.0000000), wk = 0.0045045 k( 40) = ( 0.1551724 0.5000000 -0.0000000), wk = 0.0045045 k( 41) = ( 0.1724138 0.5000000 -0.0000000), wk = 0.0045045 k( 42) = ( 0.1896552 0.5000000 -0.0000000), wk = 0.0045045 k( 43) = ( 0.2068966 0.5000000 -0.0000000), wk = 0.0045045 k( 44) = ( 0.2241379 0.5000000 -0.0000000), wk = 0.0045045 k( 45) = ( 0.2413793 0.5000000 -0.0000000), wk = 0.0045045 k( 46) = ( 0.2586207 0.5000000 -0.0000000), wk = 0.0045045 k( 47) = ( 0.2758621 0.5000000 -0.0000000), wk = 0.0045045 k( 48) = ( 0.2931034 0.5000000 -0.0000000), wk = 0.0045045 k( 49) = ( 0.3103448 0.5000000 -0.0000000), wk = 0.0045045 k( 50) = ( 0.3275862 0.5000000 -0.0000000), wk = 0.0045045 k( 51) = ( 0.3448276 0.5000000 -0.0000000), wk = 0.0045045 k( 52) = ( 0.3620690 0.5000000 -0.0000000), wk = 0.0045045 k( 53) = ( 0.3793103 0.5000000 -0.0000000), wk = 0.0045045 k( 54) = ( 0.3965517 0.5000000 -0.0000000), wk = 0.0045045 k( 55) = ( 0.4137931 0.5000000 -0.0000000), wk = 0.0045045 k( 56) = ( 0.4310345 0.5000000 -0.0000000), wk = 0.0045045 k( 57) = ( 0.4482759 0.5000000 -0.0000000), wk = 0.0045045 k( 58) = ( 0.4655172 0.5000000 -0.0000000), wk = 0.0045045 k( 59) = ( 0.4827586 0.5000000 -0.0000000), wk = 0.0045045 k( 60) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045045 k( 61) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045045 k( 62) = ( 0.4875000 0.4875000 -0.0000000), wk = 0.0045045 k( 63) = ( 0.4750000 0.4750000 -0.0000000), wk = 0.0045045 k( 64) = ( 0.4625000 0.4625000 -0.0000000), wk = 0.0045045 k( 65) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0045045 k( 66) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0045045 k( 67) = ( 0.4250000 0.4250000 -0.0000000), wk = 0.0045045 k( 68) = ( 0.4125000 0.4125000 -0.0000000), wk = 0.0045045 k( 69) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0045045 k( 70) = ( 0.3875000 0.3875000 -0.0000000), wk = 0.0045045 k( 71) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0045045 k( 72) = ( 0.3625000 0.3625000 -0.0000000), wk = 0.0045045 k( 73) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0045045 k( 74) = ( 0.3375000 0.3375000 -0.0000000), wk = 0.0045045 k( 75) = ( 0.3250000 0.3250000 -0.0000000), wk = 0.0045045 k( 76) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0045045 k( 77) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0045045 k( 78) = ( 0.2875000 0.2875000 -0.0000000), wk = 0.0045045 k( 79) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0045045 k( 80) = ( 0.2625000 0.2625000 -0.0000000), wk = 0.0045045 k( 81) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0045045 k( 82) = ( 0.2375000 0.2375000 -0.0000000), wk = 0.0045045 k( 83) = ( 0.2250000 0.2250000 -0.0000000), wk = 0.0045045 k( 84) = ( 0.2125000 0.2125000 -0.0000000), wk = 0.0045045 k( 85) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0045045 k( 86) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0045045 k( 87) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0045045 k( 88) = ( 0.1625000 0.1625000 -0.0000000), wk = 0.0045045 k( 89) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0045045 k( 90) = ( 0.1375000 0.1375000 -0.0000000), wk = 0.0045045 k( 91) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0045045 k( 92) = ( 0.1125000 0.1125000 -0.0000000), wk = 0.0045045 k( 93) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0045045 k( 94) = ( 0.0875000 0.0875000 -0.0000000), wk = 0.0045045 k( 95) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0045045 k( 96) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0045045 k( 97) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0045045 k( 98) = ( 0.0375000 0.0375000 -0.0000000), wk = 0.0045045 k( 99) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0045045 k( 100) = ( 0.0125000 0.0125000 -0.0000000), wk = 0.0045045 k( 101) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 103) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0045045 k( 104) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0045045 k( 105) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0045045 k( 106) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0045045 k( 107) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0045045 k( 108) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0045045 k( 109) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0045045 k( 110) = ( 0.0816327 0.0816326 0.0816326), wk = 0.0045045 k( 111) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0045045 k( 112) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0045045 k( 113) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0045045 k( 114) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0045045 k( 115) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0045045 k( 116) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0045045 k( 117) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0045045 k( 118) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0045045 k( 119) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0045045 k( 120) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0045045 k( 121) = ( 0.1938776 0.1938775 0.1938775), wk = 0.0045045 k( 122) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0045045 k( 123) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0045045 k( 124) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0045045 k( 125) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0045045 k( 126) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0045045 k( 127) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0045045 k( 128) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0045045 k( 129) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0045045 k( 130) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0045045 k( 131) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0045045 k( 132) = ( 0.3061224 0.3061224 0.3061224), wk = 0.0045045 k( 133) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0045045 k( 134) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0045045 k( 135) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0045045 k( 136) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0045045 k( 137) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0045045 k( 138) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0045045 k( 139) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0045045 k( 140) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0045045 k( 141) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0045045 k( 142) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0045045 k( 143) = ( 0.4183674 0.4183673 0.4183673), wk = 0.0045045 k( 144) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0045045 k( 145) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0045045 k( 146) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0045045 k( 147) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0045045 k( 148) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0045045 k( 149) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0045045 k( 150) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0045045 k( 151) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 k( 152) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 k( 153) = ( 0.4875000 0.5000000 0.4875000), wk = 0.0045045 k( 154) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0045045 k( 155) = ( 0.4625000 0.5000000 0.4625000), wk = 0.0045045 k( 156) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0045045 k( 157) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0045045 k( 158) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0045045 k( 159) = ( 0.4125000 0.5000000 0.4125000), wk = 0.0045045 k( 160) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0045045 k( 161) = ( 0.3875000 0.5000000 0.3875000), wk = 0.0045045 k( 162) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0045045 k( 163) = ( 0.3625000 0.5000000 0.3625000), wk = 0.0045045 k( 164) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0045045 k( 165) = ( 0.3375000 0.5000000 0.3375000), wk = 0.0045045 k( 166) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0045045 k( 167) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0045045 k( 168) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0045045 k( 169) = ( 0.2875000 0.5000000 0.2875000), wk = 0.0045045 k( 170) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0045045 k( 171) = ( 0.2625000 0.5000000 0.2625000), wk = 0.0045045 k( 172) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0045045 k( 173) = ( 0.2375000 0.5000000 0.2375000), wk = 0.0045045 k( 174) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0045045 k( 175) = ( 0.2125000 0.5000000 0.2125000), wk = 0.0045045 k( 176) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0045045 k( 177) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0045045 k( 178) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0045045 k( 179) = ( 0.1625000 0.5000000 0.1625000), wk = 0.0045045 k( 180) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0045045 k( 181) = ( 0.1375000 0.5000000 0.1375000), wk = 0.0045045 k( 182) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0045045 k( 183) = ( 0.1125000 0.5000000 0.1125000), wk = 0.0045045 k( 184) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0045045 k( 185) = ( 0.0875000 0.5000000 0.0875000), wk = 0.0045045 k( 186) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0045045 k( 187) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0045045 k( 188) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0045045 k( 189) = ( 0.0375000 0.5000000 0.0375000), wk = 0.0045045 k( 190) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0045045 k( 191) = ( 0.0125000 0.5000000 0.0125000), wk = 0.0045045 k( 192) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045045 k( 193) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045045 k( 194) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0045045 k( 195) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0045045 k( 196) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0045045 k( 197) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0045045 k( 198) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0045045 k( 199) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0045045 k( 200) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0045045 k( 201) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0045045 k( 202) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0045045 k( 203) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0045045 k( 204) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0045045 k( 205) = ( 0.5000000 0.5000000 0.2068965), wk = 0.0045045 k( 206) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0045045 k( 207) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0045045 k( 208) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0045045 k( 209) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0045045 k( 210) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0045045 k( 211) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0045045 k( 212) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0045045 k( 213) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0045045 k( 214) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0045045 k( 215) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0045045 k( 216) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0045045 k( 217) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0045045 k( 218) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0045045 k( 219) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0045045 k( 220) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0045045 k( 221) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0045045 k( 222) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 2) = ( 0.0000000 0.0172414 0.0000000), wk = 0.0045045 k( 3) = ( 0.0000000 0.0344828 0.0000000), wk = 0.0045045 k( 4) = ( 0.0000000 0.0517241 0.0000000), wk = 0.0045045 k( 5) = ( 0.0000000 0.0689655 0.0000000), wk = 0.0045045 k( 6) = ( 0.0000000 0.0862069 0.0000000), wk = 0.0045045 k( 7) = ( 0.0000000 0.1034483 0.0000000), wk = 0.0045045 k( 8) = ( 0.0000000 0.1206897 0.0000000), wk = 0.0045045 k( 9) = ( 0.0000000 0.1379310 0.0000000), wk = 0.0045045 k( 10) = ( 0.0000000 0.1551724 0.0000000), wk = 0.0045045 k( 11) = ( 0.0000000 0.1724138 0.0000000), wk = 0.0045045 k( 12) = ( 0.0000000 0.1896552 0.0000000), wk = 0.0045045 k( 13) = ( 0.0000000 0.2068966 0.0000000), wk = 0.0045045 k( 14) = ( 0.0000000 0.2241379 0.0000000), wk = 0.0045045 k( 15) = ( 0.0000000 0.2413793 0.0000000), wk = 0.0045045 k( 16) = ( 0.0000000 0.2586207 0.0000000), wk = 0.0045045 k( 17) = ( 0.0000000 0.2758621 0.0000000), wk = 0.0045045 k( 18) = ( 0.0000000 0.2931034 0.0000000), wk = 0.0045045 k( 19) = ( 0.0000000 0.3103448 0.0000000), wk = 0.0045045 k( 20) = ( 0.0000000 0.3275862 0.0000000), wk = 0.0045045 k( 21) = ( 0.0000000 0.3448276 0.0000000), wk = 0.0045045 k( 22) = ( 0.0000000 0.3620690 0.0000000), wk = 0.0045045 k( 23) = ( 0.0000000 0.3793103 0.0000000), wk = 0.0045045 k( 24) = ( 0.0000000 0.3965517 0.0000000), wk = 0.0045045 k( 25) = ( 0.0000000 0.4137931 0.0000000), wk = 0.0045045 k( 26) = ( 0.0000000 0.4310345 0.0000000), wk = 0.0045045 k( 27) = ( 0.0000000 0.4482759 0.0000000), wk = 0.0045045 k( 28) = ( 0.0000000 0.4655172 0.0000000), wk = 0.0045045 k( 29) = ( 0.0000000 0.4827586 0.0000000), wk = 0.0045045 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045045 k( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045045 k( 32) = ( 0.0172414 0.5000000 0.0000000), wk = 0.0045045 k( 33) = ( 0.0344828 0.5000000 0.0000000), wk = 0.0045045 k( 34) = ( 0.0517241 0.5000000 0.0000000), wk = 0.0045045 k( 35) = ( 0.0689655 0.5000000 0.0000000), wk = 0.0045045 k( 36) = ( 0.0862069 0.5000000 0.0000000), wk = 0.0045045 k( 37) = ( 0.1034483 0.5000000 0.0000000), wk = 0.0045045 k( 38) = ( 0.1206897 0.5000000 0.0000000), wk = 0.0045045 k( 39) = ( 0.1379310 0.5000000 0.0000000), wk = 0.0045045 k( 40) = ( 0.1551724 0.5000000 0.0000000), wk = 0.0045045 k( 41) = ( 0.1724138 0.5000000 0.0000000), wk = 0.0045045 k( 42) = ( 0.1896552 0.5000000 0.0000000), wk = 0.0045045 k( 43) = ( 0.2068966 0.5000000 0.0000000), wk = 0.0045045 k( 44) = ( 0.2241379 0.5000000 0.0000000), wk = 0.0045045 k( 45) = ( 0.2413793 0.5000000 0.0000000), wk = 0.0045045 k( 46) = ( 0.2586207 0.5000000 0.0000000), wk = 0.0045045 k( 47) = ( 0.2758621 0.5000000 0.0000000), wk = 0.0045045 k( 48) = ( 0.2931034 0.5000000 0.0000000), wk = 0.0045045 k( 49) = ( 0.3103448 0.5000000 -0.0000000), wk = 0.0045045 k( 50) = ( 0.3275862 0.5000000 -0.0000000), wk = 0.0045045 k( 51) = ( 0.3448276 0.5000000 0.0000000), wk = 0.0045045 k( 52) = ( 0.3620690 0.5000000 0.0000000), wk = 0.0045045 k( 53) = ( 0.3793103 0.5000000 0.0000000), wk = 0.0045045 k( 54) = ( 0.3965517 0.5000000 0.0000000), wk = 0.0045045 k( 55) = ( 0.4137931 0.5000000 0.0000000), wk = 0.0045045 k( 56) = ( 0.4310345 0.5000000 0.0000000), wk = 0.0045045 k( 57) = ( 0.4482759 0.5000000 0.0000000), wk = 0.0045045 k( 58) = ( 0.4655172 0.5000000 0.0000000), wk = 0.0045045 k( 59) = ( 0.4827586 0.5000000 0.0000000), wk = 0.0045045 k( 60) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045045 k( 61) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045045 k( 62) = ( 0.4875000 0.4875000 0.0000000), wk = 0.0045045 k( 63) = ( 0.4750000 0.4750000 0.0000000), wk = 0.0045045 k( 64) = ( 0.4625000 0.4625000 0.0000000), wk = 0.0045045 k( 65) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0045045 k( 66) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0045045 k( 67) = ( 0.4250000 0.4250000 0.0000000), wk = 0.0045045 k( 68) = ( 0.4125000 0.4125000 0.0000000), wk = 0.0045045 k( 69) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0045045 k( 70) = ( 0.3875000 0.3875000 0.0000000), wk = 0.0045045 k( 71) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0045045 k( 72) = ( 0.3625000 0.3625000 -0.0000000), wk = 0.0045045 k( 73) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0045045 k( 74) = ( 0.3375000 0.3375000 -0.0000000), wk = 0.0045045 k( 75) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0045045 k( 76) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0045045 k( 77) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0045045 k( 78) = ( 0.2875000 0.2875000 0.0000000), wk = 0.0045045 k( 79) = ( 0.2750000 0.2750000 0.0000000), wk = 0.0045045 k( 80) = ( 0.2625000 0.2625000 0.0000000), wk = 0.0045045 k( 81) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0045045 k( 82) = ( 0.2375000 0.2375000 0.0000000), wk = 0.0045045 k( 83) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0045045 k( 84) = ( 0.2125000 0.2125000 0.0000000), wk = 0.0045045 k( 85) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0045045 k( 86) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0045045 k( 87) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0045045 k( 88) = ( 0.1625000 0.1625000 0.0000000), wk = 0.0045045 k( 89) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0045045 k( 90) = ( 0.1375000 0.1375000 0.0000000), wk = 0.0045045 k( 91) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0045045 k( 92) = ( 0.1125000 0.1125000 0.0000000), wk = 0.0045045 k( 93) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0045045 k( 94) = ( 0.0875000 0.0875000 -0.0000000), wk = 0.0045045 k( 95) = ( 0.0750000 0.0750000 0.0000000), wk = 0.0045045 k( 96) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0045045 k( 97) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0045045 k( 98) = ( 0.0375000 0.0375000 0.0000000), wk = 0.0045045 k( 99) = ( 0.0250000 0.0250000 0.0000000), wk = 0.0045045 k( 100) = ( 0.0125000 0.0125000 0.0000000), wk = 0.0045045 k( 101) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 103) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0045045 k( 104) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0045045 k( 105) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0045045 k( 106) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0045045 k( 107) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0045045 k( 108) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0045045 k( 109) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0045045 k( 110) = ( 0.0816327 0.0816327 0.0816327), wk = 0.0045045 k( 111) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0045045 k( 112) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0045045 k( 113) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0045045 k( 114) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0045045 k( 115) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0045045 k( 116) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0045045 k( 117) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0045045 k( 118) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0045045 k( 119) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0045045 k( 120) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0045045 k( 121) = ( 0.1938776 0.1938776 0.1938776), wk = 0.0045045 k( 122) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0045045 k( 123) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0045045 k( 124) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0045045 k( 125) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0045045 k( 126) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0045045 k( 127) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0045045 k( 128) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0045045 k( 129) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0045045 k( 130) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0045045 k( 131) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0045045 k( 132) = ( 0.3061224 0.3061224 0.3061224), wk = 0.0045045 k( 133) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0045045 k( 134) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0045045 k( 135) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0045045 k( 136) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0045045 k( 137) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0045045 k( 138) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0045045 k( 139) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0045045 k( 140) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0045045 k( 141) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0045045 k( 142) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0045045 k( 143) = ( 0.4183674 0.4183674 0.4183674), wk = 0.0045045 k( 144) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0045045 k( 145) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0045045 k( 146) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0045045 k( 147) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0045045 k( 148) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0045045 k( 149) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0045045 k( 150) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0045045 k( 151) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 k( 152) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 k( 153) = ( 0.4875000 0.5000000 0.4875000), wk = 0.0045045 k( 154) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0045045 k( 155) = ( 0.4625000 0.5000000 0.4625000), wk = 0.0045045 k( 156) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0045045 k( 157) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0045045 k( 158) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0045045 k( 159) = ( 0.4125000 0.5000000 0.4125000), wk = 0.0045045 k( 160) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0045045 k( 161) = ( 0.3875000 0.5000000 0.3875000), wk = 0.0045045 k( 162) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0045045 k( 163) = ( 0.3625000 0.5000000 0.3625000), wk = 0.0045045 k( 164) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0045045 k( 165) = ( 0.3375000 0.5000000 0.3375000), wk = 0.0045045 k( 166) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0045045 k( 167) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0045045 k( 168) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0045045 k( 169) = ( 0.2875000 0.5000000 0.2875000), wk = 0.0045045 k( 170) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0045045 k( 171) = ( 0.2625000 0.5000000 0.2625000), wk = 0.0045045 k( 172) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0045045 k( 173) = ( 0.2375000 0.5000000 0.2375000), wk = 0.0045045 k( 174) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0045045 k( 175) = ( 0.2125000 0.5000000 0.2125000), wk = 0.0045045 k( 176) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0045045 k( 177) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0045045 k( 178) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0045045 k( 179) = ( 0.1625000 0.5000000 0.1625000), wk = 0.0045045 k( 180) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0045045 k( 181) = ( 0.1375000 0.5000000 0.1375000), wk = 0.0045045 k( 182) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0045045 k( 183) = ( 0.1125000 0.5000000 0.1125000), wk = 0.0045045 k( 184) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0045045 k( 185) = ( 0.0875000 0.5000000 0.0875000), wk = 0.0045045 k( 186) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0045045 k( 187) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0045045 k( 188) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0045045 k( 189) = ( 0.0375000 0.5000000 0.0375000), wk = 0.0045045 k( 190) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0045045 k( 191) = ( 0.0125000 0.5000000 0.0125000), wk = 0.0045045 k( 192) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045045 k( 193) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045045 k( 194) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0045045 k( 195) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0045045 k( 196) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0045045 k( 197) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0045045 k( 198) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0045045 k( 199) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0045045 k( 200) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0045045 k( 201) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0045045 k( 202) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0045045 k( 203) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0045045 k( 204) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0045045 k( 205) = ( 0.5000000 0.5000000 0.2068966), wk = 0.0045045 k( 206) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0045045 k( 207) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0045045 k( 208) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0045045 k( 209) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0045045 k( 210) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0045045 k( 211) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0045045 k( 212) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0045045 k( 213) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0045045 k( 214) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0045045 k( 215) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0045045 k( 216) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0045045 k( 217) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0045045 k( 218) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0045045 k( 219) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0045045 k( 220) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0045045 k( 221) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0045045 k( 222) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 Dense grid: 166101 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 55467 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 412, 58) NL pseudopotentials 0.52 Mb ( 206, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 4616) G-vector shells 0.01 Mb ( 802) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 412, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) The potential is recalculated from file : ./Zr3Hg.save/charge-density.dat Starting wfc are 144 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 5.5 secs Computing kpt #: 4 total cpu time spent up to now is 7.0 secs Computing kpt #: 5 total cpu time spent up to now is 8.5 secs Computing kpt #: 6 total cpu time spent up to now is 9.9 secs Computing kpt #: 7 total cpu time spent up to now is 11.4 secs Computing kpt #: 8 total cpu time spent up to now is 12.8 secs Computing kpt #: 9 total cpu time spent up to now is 14.2 secs Computing kpt #: 10 total cpu time spent up to now is 15.7 secs Computing kpt #: 11 total cpu time spent up to now is 17.2 secs Computing kpt #: 12 total cpu time spent up to now is 18.6 secs Computing kpt #: 13 total cpu time spent up to now is 20.1 secs Computing kpt #: 14 total cpu time spent up to now is 21.4 secs Computing kpt #: 15 total cpu time spent up to now is 22.7 secs Computing kpt #: 16 total cpu time spent up to now is 24.1 secs Computing kpt #: 17 total cpu time spent up to now is 25.4 secs Computing kpt #: 18 total cpu time spent up to now is 26.7 secs Computing kpt #: 19 total cpu time spent up to now is 28.0 secs Computing kpt #: 20 total cpu time spent up to now is 29.3 secs Computing kpt #: 21 total cpu time spent up to now is 30.6 secs Computing kpt #: 22 total cpu time spent up to now is 31.9 secs Computing kpt #: 23 total cpu time spent up to now is 33.2 secs Computing kpt #: 24 total cpu time spent up to now is 34.5 secs Computing kpt #: 25 total cpu time spent up to now is 35.8 secs Computing kpt #: 26 total cpu time spent up to now is 37.1 secs Computing kpt #: 27 total cpu time spent up to now is 38.5 secs Computing kpt #: 28 total cpu time spent up to now is 39.9 secs Computing kpt #: 29 total cpu time spent up to now is 41.3 secs Computing kpt #: 30 total cpu time spent up to now is 42.5 secs Computing kpt #: 31 total cpu time spent up to now is 43.7 secs Computing kpt #: 32 total cpu time spent up to now is 45.2 secs Computing kpt #: 33 total cpu time spent up to now is 46.6 secs Computing kpt #: 34 total cpu time spent up to now is 48.2 secs Computing kpt #: 35 total cpu time spent up to now is 49.7 secs Computing kpt #: 36 total cpu time spent up to now is 51.2 secs Computing kpt #: 37 total cpu time spent up to now is 52.8 secs Computing kpt #: 38 total cpu time spent up to now is 54.3 secs Computing kpt #: 39 total cpu time spent up to now is 55.8 secs Computing kpt #: 40 total cpu time spent up to now is 57.3 secs Computing kpt #: 41 total cpu time spent up to now is 58.8 secs Computing kpt #: 42 total cpu time spent up to now is 60.3 secs Computing kpt #: 43 total cpu time spent up to now is 61.8 secs Computing kpt #: 44 total cpu time spent up to now is 63.3 secs Computing kpt #: 45 total cpu time spent up to now is 64.7 secs Computing kpt #: 46 total cpu time spent up to now is 66.1 secs Computing kpt #: 47 total cpu time spent up to now is 67.5 secs Computing kpt #: 48 total cpu time spent up to now is 68.9 secs Computing kpt #: 49 total cpu time spent up to now is 70.2 secs Computing kpt #: 50 total cpu time spent up to now is 71.5 secs Computing kpt #: 51 total cpu time spent up to now is 72.8 secs Computing kpt #: 52 total cpu time spent up to now is 74.1 secs Computing kpt #: 53 total cpu time spent up to now is 75.4 secs Computing kpt #: 54 total cpu time spent up to now is 76.7 secs Computing kpt #: 55 total cpu time spent up to now is 78.0 secs Computing kpt #: 56 total cpu time spent up to now is 79.3 secs Computing kpt #: 57 total cpu time spent up to now is 80.6 secs Computing kpt #: 58 total cpu time spent up to now is 81.9 secs Computing kpt #: 59 total cpu time spent up to now is 83.3 secs Computing kpt #: 60 total cpu time spent up to now is 84.7 secs Computing kpt #: 61 total cpu time spent up to now is 86.1 secs Computing kpt #: 62 total cpu time spent up to now is 87.4 secs Computing kpt #: 63 total cpu time spent up to now is 88.7 secs Computing kpt #: 64 total cpu time spent up to now is 90.1 secs Computing kpt #: 65 total cpu time spent up to now is 91.5 secs Computing kpt #: 66 total cpu time spent up to now is 92.8 secs Computing kpt #: 67 total cpu time spent up to now is 94.2 secs Computing kpt #: 68 total cpu time spent up to now is 95.6 secs Computing kpt #: 69 total cpu time spent up to now is 96.9 secs Computing kpt #: 70 total cpu time spent up to now is 98.3 secs Computing kpt #: 71 total cpu time spent up to now is 99.7 secs Computing kpt #: 72 total cpu time spent up to now is 101.1 secs Computing kpt #: 73 total cpu time spent up to now is 102.4 secs Computing kpt #: 74 total cpu time spent up to now is 103.7 secs Computing kpt #: 75 total cpu time spent up to now is 104.9 secs Computing kpt #: 76 total cpu time spent up to now is 106.2 secs Computing kpt #: 77 total cpu time spent up to now is 107.5 secs Computing kpt #: 78 total cpu time spent up to now is 108.7 secs Computing kpt #: 79 total cpu time spent up to now is 109.9 secs Computing kpt #: 80 total cpu time spent up to now is 111.1 secs Computing kpt #: 81 total cpu time spent up to now is 112.3 secs Computing kpt #: 82 total cpu time spent up to now is 113.6 secs Computing kpt #: 83 total cpu time spent up to now is 114.9 secs Computing kpt #: 84 total cpu time spent up to now is 116.2 secs Computing kpt #: 85 total cpu time spent up to now is 117.7 secs Computing kpt #: 86 total cpu time spent up to now is 119.0 secs Computing kpt #: 87 total cpu time spent up to now is 120.3 secs Computing kpt #: 88 total cpu time spent up to now is 121.7 secs Computing kpt #: 89 total cpu time spent up to now is 123.1 secs Computing kpt #: 90 total cpu time spent up to now is 124.4 secs Computing kpt #: 91 total cpu time spent up to now is 125.7 secs Computing kpt #: 92 total cpu time spent up to now is 127.1 secs Computing kpt #: 93 total cpu time spent up to now is 128.5 secs Computing kpt #: 94 total cpu time spent up to now is 129.9 secs Computing kpt #: 95 total cpu time spent up to now is 131.3 secs Computing kpt #: 96 total cpu time spent up to now is 132.7 secs Computing kpt #: 97 total cpu time spent up to now is 134.2 secs Computing kpt #: 98 total cpu time spent up to now is 135.7 secs Computing kpt #: 99 total cpu time spent up to now is 137.2 secs Computing kpt #: 100 total cpu time spent up to now is 138.7 secs Computing kpt #: 101 total cpu time spent up to now is 139.8 secs Computing kpt #: 102 total cpu time spent up to now is 141.0 secs Computing kpt #: 103 total cpu time spent up to now is 142.5 secs Computing kpt #: 104 total cpu time spent up to now is 143.9 secs Computing kpt #: 105 total cpu time spent up to now is 145.5 secs Computing kpt #: 106 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 147.8 secs Computing kpt #: 107 total cpu time spent up to now is 149.3 secs Computing kpt #: 108 total cpu time spent up to now is 150.7 secs Computing kpt #: 109 total cpu time spent up to now is 152.2 secs Computing kpt #: 110 total cpu time spent up to now is 153.6 secs Computing kpt #: 111 total cpu time spent up to now is 155.1 secs Computing kpt #: 112 total cpu time spent up to now is 156.5 secs Computing kpt #: 113 total cpu time spent up to now is 158.0 secs Computing kpt #: 114 total cpu time spent up to now is 159.3 secs Computing kpt #: 115 total cpu time spent up to now is 160.8 secs Computing kpt #: 116 total cpu time spent up to now is 162.2 secs Computing kpt #: 117 total cpu time spent up to now is 163.6 secs Computing kpt #: 118 total cpu time spent up to now is 165.0 secs Computing kpt #: 119 total cpu time spent up to now is 166.5 secs Computing kpt #: 120 total cpu time spent up to now is 168.0 secs Computing kpt #: 121 total cpu time spent up to now is 169.5 secs Computing kpt #: 122 total cpu time spent up to now is 171.0 secs Computing kpt #: 123 total cpu time spent up to now is 172.5 secs Computing kpt #: 124 total cpu time spent up to now is 173.9 secs Computing kpt #: 125 total cpu time spent up to now is 175.6 secs Computing kpt #: 126 total cpu time spent up to now is 177.2 secs Computing kpt #: 127 total cpu time spent up to now is 178.7 secs Computing kpt #: 128 total cpu time spent up to now is 180.3 secs Computing kpt #: 129 total cpu time spent up to now is 182.0 secs Computing kpt #: 130 total cpu time spent up to now is 183.5 secs Computing kpt #: 131 total cpu time spent up to now is 185.1 secs Computing kpt #: 132 total cpu time spent up to now is 186.7 secs Computing kpt #: 133 total cpu time spent up to now is 188.2 secs Computing kpt #: 134 total cpu time spent up to now is 190.0 secs Computing kpt #: 135 total cpu time spent up to now is 191.7 secs Computing kpt #: 136 total cpu time spent up to now is 193.5 secs Computing kpt #: 137 total cpu time spent up to now is 195.1 secs Computing kpt #: 138 total cpu time spent up to now is 196.9 secs Computing kpt #: 139 total cpu time spent up to now is 198.9 secs Computing kpt #: 140 total cpu time spent up to now is 200.5 secs Computing kpt #: 141 total cpu time spent up to now is 202.1 secs Computing kpt #: 142 total cpu time spent up to now is 203.7 secs Computing kpt #: 143 total cpu time spent up to now is 205.5 secs Computing kpt #: 144 total cpu time spent up to now is 207.7 secs Computing kpt #: 145 total cpu time spent up to now is 209.7 secs Computing kpt #: 146 total cpu time spent up to now is 211.4 secs Computing kpt #: 147 total cpu time spent up to now is 213.6 secs Computing kpt #: 148 total cpu time spent up to now is 215.5 secs Computing kpt #: 149 total cpu time spent up to now is 217.5 secs Computing kpt #: 150 total cpu time spent up to now is 219.4 secs Computing kpt #: 151 total cpu time spent up to now is 220.9 secs Computing kpt #: 152 total cpu time spent up to now is 222.3 secs Computing kpt #: 153 total cpu time spent up to now is 224.3 secs Computing kpt #: 154 total cpu time spent up to now is 226.0 secs Computing kpt #: 155 total cpu time spent up to now is 227.6 secs Computing kpt #: 156 total cpu time spent up to now is 229.6 secs Computing kpt #: 157 total cpu time spent up to now is 231.3 secs Computing kpt #: 158 total cpu time spent up to now is 232.9 secs Computing kpt #: 159 total cpu time spent up to now is 234.5 secs Computing kpt #: 160 total cpu time spent up to now is 236.0 secs Computing kpt #: 161 total cpu time spent up to now is 237.6 secs Computing kpt #: 162 total cpu time spent up to now is 239.2 secs Computing kpt #: 163 total cpu time spent up to now is 240.9 secs Computing kpt #: 164 total cpu time spent up to now is 242.4 secs Computing kpt #: 165 total cpu time spent up to now is 244.0 secs Computing kpt #: 166 total cpu time spent up to now is 245.6 secs Computing kpt #: 167 total cpu time spent up to now is 247.2 secs Computing kpt #: 168 total cpu time spent up to now is 248.9 secs Computing kpt #: 169 total cpu time spent up to now is 250.4 secs Computing kpt #: 170 total cpu time spent up to now is 252.0 secs Computing kpt #: 171 total cpu time spent up to now is 253.9 secs Computing kpt #: 172 total cpu time spent up to now is 255.5 secs Computing kpt #: 173 total cpu time spent up to now is 257.1 secs Computing kpt #: 174 total cpu time spent up to now is 258.6 secs Computing kpt #: 175 total cpu time spent up to now is 260.2 secs Computing kpt #: 176 total cpu time spent up to now is 261.8 secs Computing kpt #: 177 total cpu time spent up to now is 263.2 secs Computing kpt #: 178 total cpu time spent up to now is 264.8 secs Computing kpt #: 179 total cpu time spent up to now is 266.2 secs Computing kpt #: 180 total cpu time spent up to now is 267.8 secs Computing kpt #: 181 total cpu time spent up to now is 269.3 secs Computing kpt #: 182 total cpu time spent up to now is 270.8 secs Computing kpt #: 183 total cpu time spent up to now is 272.3 secs Computing kpt #: 184 total cpu time spent up to now is 273.8 secs Computing kpt #: 185 total cpu time spent up to now is 275.3 secs Computing kpt #: 186 total cpu time spent up to now is 276.8 secs Computing kpt #: 187 total cpu time spent up to now is 278.2 secs Computing kpt #: 188 total cpu time spent up to now is 279.7 secs Computing kpt #: 189 total cpu time spent up to now is 281.2 secs Computing kpt #: 190 total cpu time spent up to now is 282.7 secs Computing kpt #: 191 total cpu time spent up to now is 284.2 secs Computing kpt #: 192 total cpu time spent up to now is 285.4 secs Computing kpt #: 193 total cpu time spent up to now is 286.7 secs Computing kpt #: 194 total cpu time spent up to now is 288.2 secs Computing kpt #: 195 total cpu time spent up to now is 289.6 secs Computing kpt #: 196 total cpu time spent up to now is 291.1 secs Computing kpt #: 197 total cpu time spent up to now is 292.6 secs Computing kpt #: 198 total cpu time spent up to now is 294.6 secs Computing kpt #: 199 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 297.3 secs Computing kpt #: 200 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 299.8 secs Computing kpt #: 201 total cpu time spent up to now is 301.9 secs Computing kpt #: 202 total cpu time spent up to now is 304.0 secs Computing kpt #: 203 total cpu time spent up to now is 305.9 secs Computing kpt #: 204 total cpu time spent up to now is 308.1 secs Computing kpt #: 205 total cpu time spent up to now is 310.1 secs Computing kpt #: 206 total cpu time spent up to now is 312.2 secs Computing kpt #: 207 total cpu time spent up to now is 314.2 secs Computing kpt #: 208 total cpu time spent up to now is 316.1 secs Computing kpt #: 209 total cpu time spent up to now is 317.8 secs Computing kpt #: 210 total cpu time spent up to now is 319.6 secs Computing kpt #: 211 total cpu time spent up to now is 321.4 secs Computing kpt #: 212 total cpu time spent up to now is 323.3 secs Computing kpt #: 213 total cpu time spent up to now is 325.8 secs Computing kpt #: 214 total cpu time spent up to now is 327.7 secs Computing kpt #: 215 total cpu time spent up to now is 329.6 secs Computing kpt #: 216 total cpu time spent up to now is 331.4 secs Computing kpt #: 217 total cpu time spent up to now is 333.1 secs Computing kpt #: 218 total cpu time spent up to now is 334.8 secs Computing kpt #: 219 total cpu time spent up to now is 336.7 secs Computing kpt #: 220 total cpu time spent up to now is 338.4 secs Computing kpt #: 221 total cpu time spent up to now is 340.1 secs Computing kpt #: 222 total cpu time spent up to now is 341.6 secs ethr = 2.08E-08, avg # of iterations = 50.5 total cpu time spent up to now is 341.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6931 PWs) bands (ev): 1.7560 1.7560 1.7560 1.7560 1.8109 1.8109 1.8109 1.8109 2.6720 2.6720 3.4711 3.4711 3.4711 3.4711 3.5040 3.5040 3.5584 3.5584 3.5584 3.5584 3.6986 3.6986 4.6279 4.6279 7.7300 7.7300 8.0185 8.0185 8.0185 8.0185 8.2299 8.2299 8.6206 8.6206 8.6206 8.6206 8.6963 8.6963 8.6963 8.6963 8.9053 8.9053 9.0072 9.0072 9.1797 9.1797 9.1797 9.1797 9.5548 9.5548 10.7235 10.7235 10.7235 10.7235 10.7990 10.7990 10.8943 10.8943 k = 0.0000 0.0172-0.0000 ( 6939 PWs) bands (ev): 1.7560 1.7560 1.7561 1.7561 1.8108 1.8108 1.8108 1.8108 2.6738 2.6738 3.4710 3.4710 3.4712 3.4712 3.5040 3.5040 3.5582 3.5582 3.5583 3.5583 3.6983 3.6983 4.6271 4.6271 7.7313 7.7313 8.0194 8.0194 8.0206 8.0206 8.2269 8.2269 8.6090 8.6090 8.6156 8.6156 8.6974 8.6974 8.7045 8.7045 8.9131 8.9131 9.0081 9.0081 9.1794 9.1794 9.1803 9.1803 9.5560 9.5560 10.7236 10.7236 10.7246 10.7246 10.7994 10.7994 10.8948 10.8948 k = 0.0000 0.0345-0.0000 ( 6943 PWs) bands (ev): 1.7559 1.7559 1.7562 1.7562 1.8105 1.8105 1.8106 1.8106 2.6791 2.6791 3.4707 3.4707 3.4717 3.4717 3.5039 3.5039 3.5576 3.5576 3.5581 3.5581 3.6975 3.6975 4.6248 4.6248 7.7349 7.7349 8.0224 8.0224 8.0270 8.0270 8.2173 8.2173 8.5834 8.5834 8.6010 8.6010 8.7006 8.7006 8.7225 8.7225 8.9342 8.9342 9.0105 9.0105 9.1787 9.1787 9.1822 9.1822 9.5596 9.5596 10.7237 10.7237 10.7277 10.7277 10.8005 10.8005 10.8965 10.8965 k = 0.0000 0.0517-0.0000 ( 6935 PWs) bands (ev): 1.7558 1.7558 1.7564 1.7564 1.8100 1.8100 1.8102 1.8102 2.6878 2.6878 3.4701 3.4701 3.4724 3.4724 3.5038 3.5038 3.5565 3.5565 3.5577 3.5577 3.6961 3.6961 4.6208 4.6208 7.7407 7.7407 8.0273 8.0273 8.0373 8.0373 8.2002 8.2002 8.5547 8.5547 8.5783 8.5783 8.7056 8.7056 8.7454 8.7454 8.9638 8.9638 9.0142 9.0142 9.1777 9.1777 9.1854 9.1854 9.5656 9.5656 10.7238 10.7238 10.7328 10.7328 10.8022 10.8022 10.8993 10.8994 k = 0.0000 0.0690-0.0000 ( 6951 PWs) bands (ev): 1.7556 1.7556 1.7566 1.7566 1.8093 1.8093 1.8097 1.8097 2.7000 2.7000 3.4693 3.4693 3.4734 3.4734 3.5038 3.5038 3.5551 3.5551 3.5572 3.5572 3.6942 3.6942 4.6154 4.6154 7.7484 7.7484 8.0339 8.0339 8.0509 8.0509 8.1742 8.1742 8.5286 8.5286 8.5494 8.5494 8.7123 8.7123 8.7729 8.7729 8.9976 8.9976 9.0188 9.0188 9.1767 9.1767 9.1896 9.1896 9.5740 9.5740 10.7236 10.7236 10.7395 10.7395 10.8047 10.8047 10.9028 10.9028 k = 0.0000 0.0862-0.0000 ( 6943 PWs) bands (ev): 1.7554 1.7554 1.7569 1.7569 1.8085 1.8085 1.8091 1.8091 2.7157 2.7157 3.4683 3.4683 3.4747 3.4747 3.5038 3.5038 3.5533 3.5533 3.5566 3.5566 3.6917 3.6917 4.6083 4.6083 7.7574 7.7574 8.0422 8.0422 8.0667 8.0667 8.1390 8.1390 8.5082 8.5082 8.5173 8.5173 8.7200 8.7200 8.8055 8.8055 9.0241 9.0241 9.0324 9.0324 9.1764 9.1764 9.1947 9.1947 9.5847 9.5847 10.7228 10.7228 10.7475 10.7475 10.8077 10.8077 10.9071 10.9071 k = 0.0000 0.1034-0.0000 ( 6943 PWs) bands (ev): 1.7551 1.7551 1.7572 1.7572 1.8075 1.8075 1.8084 1.8084 2.7347 2.7347 3.4669 3.4669 3.4762 3.4762 3.5039 3.5039 3.5511 3.5511 3.5559 3.5559 3.6889 3.6889 4.5997 4.5997 7.7672 7.7672 8.0509 8.0509 8.0824 8.0824 8.0960 8.0960 8.4857 8.4857 8.4942 8.4942 8.7283 8.7283 8.8438 8.8438 9.0306 9.0306 9.0661 9.0661 9.1773 9.1773 9.2006 9.2006 9.5977 9.5977 10.7213 10.7213 10.7563 10.7563 10.8110 10.8110 10.9119 10.9119 k = 0.0000 0.1207-0.0000 ( 6919 PWs) bands (ev): 1.7547 1.7547 1.7575 1.7575 1.8065 1.8065 1.8076 1.8076 2.7571 2.7571 3.4652 3.4652 3.4779 3.4779 3.5041 3.5041 3.5486 3.5486 3.5552 3.5552 3.6855 3.6855 4.5896 4.5896 7.7769 7.7769 8.0370 8.0370 8.0700 8.0700 8.0946 8.0946 8.4597 8.4597 8.4861 8.4861 8.7365 8.7365 8.8878 8.8878 9.0388 9.0388 9.0972 9.0972 9.1806 9.1806 9.2071 9.2071 9.6129 9.6129 10.7190 10.7190 10.7655 10.7655 10.8145 10.8145 10.9168 10.9168 k = 0.0000 0.1379-0.0000 ( 6915 PWs) bands (ev): 1.7542 1.7542 1.7578 1.7578 1.8053 1.8053 1.8068 1.8068 2.7827 2.7827 3.4631 3.4631 3.4798 3.4798 3.5045 3.5045 3.5458 3.5458 3.5545 3.5545 3.6818 3.6818 4.5780 4.5780 7.7854 7.7854 7.9826 7.9826 8.0804 8.0804 8.0985 8.0985 8.4459 8.4459 8.4825 8.4825 8.7438 8.7438 8.9374 8.9374 9.0494 9.0494 9.1242 9.1242 9.1878 9.1878 9.2141 9.2141 9.6304 9.6304 10.7156 10.7156 10.7744 10.7744 10.8176 10.8176 10.9218 10.9218 k = 0.0000 0.1552-0.0000 ( 6915 PWs) bands (ev): 1.7537 1.7537 1.7580 1.7580 1.8041 1.8041 1.8060 1.8060 2.8116 2.8116 3.4606 3.4606 3.4819 3.4819 3.5051 3.5051 3.5428 3.5428 3.5538 3.5538 3.6776 3.6776 4.5647 4.5647 7.7910 7.7910 7.9222 7.9222 8.0906 8.0906 8.0944 8.0944 8.4501 8.4501 8.4820 8.4820 8.7496 8.7496 8.9922 8.9922 9.0632 9.0632 9.1460 9.1460 9.2003 9.2003 9.2215 9.2215 9.6500 9.6500 10.7110 10.7110 10.7826 10.7826 10.8200 10.8200 10.9264 10.9264 k = 0.0000 0.1724-0.0000 ( 6915 PWs) bands (ev): 1.7531 1.7531 1.7582 1.7582 1.8029 1.8029 1.8051 1.8051 2.8434 2.8434 3.4579 3.4579 3.4839 3.4839 3.5059 3.5059 3.5396 3.5396 3.5532 3.5532 3.6732 3.6732 4.5499 4.5499 7.7912 7.7912 7.8593 7.8593 8.0726 8.0726 8.1098 8.1098 8.4736 8.4736 8.4834 8.4834 8.7534 8.7534 9.0516 9.0516 9.0807 9.0807 9.1637 9.1637 9.2181 9.2181 9.2293 9.2293 9.6716 9.6716 10.7053 10.7053 10.7893 10.7893 10.8212 10.8212 10.9306 10.9306 k = 0.0000 0.1897-0.0000 ( 6912 PWs) bands (ev): 1.7523 1.7523 1.7582 1.7582 1.8017 1.8017 1.8043 1.8043 2.8783 2.8783 3.4549 3.4549 3.4859 3.4859 3.5070 3.5070 3.5365 3.5365 3.5526 3.5526 3.6684 3.6684 4.5334 4.5334 7.7824 7.7824 7.7953 7.7953 8.0512 8.0512 8.1261 8.1261 8.4857 8.4857 8.5136 8.5136 8.7548 8.7548 9.1021 9.1021 9.1135 9.1135 9.1814 9.1814 9.2380 9.2380 9.2394 9.2394 9.6952 9.6952 10.6982 10.6982 10.7942 10.7942 10.8206 10.8206 10.9340 10.9340 k = 0.0000 0.2069-0.0000 ( 6920 PWs) bands (ev): 1.7515 1.7515 1.7580 1.7580 1.8006 1.8006 1.8035 1.8035 2.9159 2.9159 3.4516 3.4516 3.4878 3.4878 3.5083 3.5083 3.5335 3.5335 3.5521 3.5521 3.6634 3.6634 4.5152 4.5152 7.7312 7.7312 7.7611 7.7611 8.0341 8.0341 8.1430 8.1430 8.4882 8.4882 8.5661 8.5661 8.7541 8.7541 9.1269 9.1269 9.1684 9.1684 9.2083 9.2083 9.2479 9.2479 9.2646 9.2646 9.7206 9.7206 10.6898 10.6898 10.7965 10.7965 10.8178 10.8178 10.9366 10.9366 k = 0.0000 0.2241-0.0000 ( 6908 PWs) bands (ev): 1.7506 1.7506 1.7577 1.7577 1.7996 1.7996 1.8028 1.8028 2.9563 2.9563 3.4482 3.4482 3.4893 3.4893 3.5098 3.5098 3.5309 3.5309 3.5516 3.5516 3.6581 3.6581 4.4953 4.4953 7.6678 7.6678 7.7263 7.7263 8.0258 8.0258 8.1602 8.1602 8.4907 8.4907 8.6275 8.6275 8.7519 8.7519 9.1538 9.1538 9.1991 9.1991 9.2521 9.2521 9.2603 9.2603 9.3030 9.3030 9.7479 9.7479 10.6800 10.6800 10.7958 10.7958 10.8124 10.8124 10.9381 10.9381 k = 0.0000 0.2414-0.0000 ( 6912 PWs) bands (ev): 1.7496 1.7496 1.7572 1.7572 1.7987 1.7987 1.8021 1.8021 2.9990 2.9990 3.4447 3.4447 3.4902 3.4902 3.5115 3.5115 3.5290 3.5290 3.5512 3.5512 3.6527 3.6527 4.4735 4.4735 7.6057 7.6057 7.6803 7.6803 8.0261 8.0261 8.1774 8.1774 8.4927 8.4927 8.6928 8.6928 8.7514 8.7514 9.1804 9.1804 9.2202 9.2202 9.2772 9.2772 9.2850 9.2850 9.3678 9.3678 9.7768 9.7768 10.6687 10.6687 10.7918 10.7918 10.8040 10.8040 10.9384 10.9384 k = 0.0000 0.2586-0.0000 ( 6904 PWs) bands (ev): 1.7486 1.7486 1.7565 1.7565 1.7980 1.7980 1.8015 1.8015 3.0440 3.0440 3.4412 3.4412 3.4904 3.4904 3.5135 3.5135 3.5281 3.5281 3.5509 3.5509 3.6472 3.6472 4.4498 4.4498 7.5454 7.5454 7.6270 7.6270 8.0329 8.0329 8.1941 8.1941 8.4944 8.4944 8.7280 8.7280 8.7855 8.7855 9.2038 9.2038 9.2392 9.2392 9.3014 9.3014 9.3117 9.3117 9.4462 9.4462 9.8073 9.8073 10.6559 10.6559 10.7841 10.7841 10.7922 10.7922 10.9373 10.9373 k = 0.0000 0.2759-0.0000 ( 6924 PWs) bands (ev): 1.7475 1.7475 1.7555 1.7555 1.7975 1.7975 1.8010 1.8010 3.0910 3.0910 3.4377 3.4377 3.4896 3.4896 3.5157 3.5157 3.5285 3.5285 3.5505 3.5505 3.6416 3.6416 4.4240 4.4240 7.4873 7.4873 7.5699 7.5699 8.0437 8.0437 8.2099 8.2099 8.4959 8.4959 8.7254 8.7254 8.8609 8.8609 9.2220 9.2220 9.2560 9.2560 9.3345 9.3345 9.3398 9.3398 9.5299 9.5299 9.8393 9.8393 10.6414 10.6414 10.7724 10.7724 10.7768 10.7768 10.9348 10.9348 k = 0.0000 0.2931-0.0000 ( 6928 PWs) bands (ev): 1.7464 1.7464 1.7544 1.7544 1.7971 1.7971 1.8006 1.8006 3.1394 3.1394 3.4344 3.4344 3.4881 3.4881 3.5181 3.5181 3.5301 3.5301 3.5502 3.5502 3.6359 3.6359 4.3960 4.3960 7.4320 7.4320 7.5116 7.5116 8.0571 8.0571 8.2245 8.2245 8.4975 8.4975 8.7181 8.7181 8.9438 8.9438 9.2360 9.2360 9.2698 9.2698 9.3718 9.3718 9.3752 9.3752 9.6162 9.6162 9.8726 9.8726 10.6253 10.6253 10.7567 10.7567 10.7578 10.7578 10.9307 10.9307 k = 0.0000 0.3103-0.0000 ( 6920 PWs) bands (ev): 1.7453 1.7453 1.7532 1.7532 1.7969 1.7969 1.8002 1.8002 3.1889 3.1889 3.4313 3.4313 3.4861 3.4861 3.5206 3.5206 3.5331 3.5331 3.5499 3.5499 3.6302 3.6302 4.3658 4.3658 7.3797 7.3797 7.4539 7.4539 8.0718 8.0718 8.2374 8.2374 8.4996 8.4996 8.7095 8.7095 9.0296 9.0296 9.2482 9.2482 9.2805 9.2805 9.4082 9.4082 9.4216 9.4216 9.7032 9.7032 9.9071 9.9071 10.6074 10.6074 10.7351 10.7351 10.7369 10.7369 10.9251 10.9251 k = 0.0000 0.3276-0.0000 ( 6912 PWs) bands (ev): 1.7443 1.7443 1.7518 1.7518 1.7968 1.7968 1.8000 1.8000 3.2386 3.2386 3.4285 3.4285 3.4842 3.4842 3.5234 3.5234 3.5375 3.5375 3.5496 3.5496 3.6245 3.6245 4.3332 4.3332 7.3307 7.3307 7.3980 7.3980 8.0873 8.0873 8.2481 8.2481 8.5026 8.5026 8.7003 8.7003 9.1147 9.1147 9.2619 9.2619 9.2886 9.2886 9.4485 9.4485 9.4719 9.4719 9.7892 9.7892 9.9429 9.9429 10.5877 10.5877 10.7088 10.7088 10.7132 10.7132 10.9180 10.9180 k = 0.0000 0.3448-0.0000 ( 6920 PWs) bands (ev): 1.7433 1.7433 1.7504 1.7504 1.7969 1.7969 1.7997 1.7997 3.2873 3.2873 3.4259 3.4259 3.4831 3.4831 3.5263 3.5263 3.5437 3.5437 3.5493 3.5493 3.6190 3.6190 4.2982 4.2982 7.2855 7.2855 7.3452 7.3452 8.1031 8.1031 8.2562 8.2562 8.5070 8.5070 8.6908 8.6908 9.1899 9.1899 9.2861 9.2861 9.2943 9.2943 9.4918 9.4918 9.5251 9.5251 9.8720 9.8720 9.9798 9.9798 10.5662 10.5662 10.6794 10.6794 10.6858 10.6858 10.9095 10.9095 k = 0.0000 0.3621-0.0000 ( 6948 PWs) bands (ev): 1.7423 1.7423 1.7489 1.7489 1.7970 1.7970 1.7996 1.7996 3.3327 3.3327 3.4238 3.4238 3.4835 3.4835 3.5292 3.5292 3.5490 3.5490 3.5525 3.5525 3.6138 3.6138 4.2607 4.2607 7.2443 7.2443 7.2960 7.2960 8.1188 8.1188 8.2617 8.2617 8.5129 8.5129 8.6811 8.6811 9.2333 9.2333 9.2983 9.2983 9.3418 9.3418 9.5373 9.5373 9.5806 9.5806 9.9488 9.9488 10.0184 10.0184 10.5428 10.5428 10.6471 10.6471 10.6553 10.6553 10.9001 10.9001 k = 0.0000 0.3793-0.0000 ( 6940 PWs) bands (ev): 1.7415 1.7415 1.7475 1.7475 1.7971 1.7971 1.7994 1.7994 3.3712 3.3712 3.4220 3.4220 3.4870 3.4870 3.5321 3.5321 3.5488 3.5488 3.5655 3.5655 3.6095 3.6095 4.2207 4.2207 7.2074 7.2074 7.2512 7.2512 8.1342 8.1342 8.2643 8.2643 8.5203 8.5203 8.6712 8.6712 9.2507 9.2507 9.3007 9.3007 9.4220 9.4220 9.5841 9.5841 9.6378 9.6378 10.0154 10.0154 10.0598 10.0598 10.5177 10.5177 10.6129 10.6129 10.6221 10.6221 10.8905 10.8905 k = 0.0000 0.3966-0.0000 ( 6936 PWs) bands (ev): 1.7408 1.7408 1.7461 1.7461 1.7973 1.7973 1.7993 1.7993 3.3985 3.3985 3.4207 3.4207 3.4943 3.4943 3.5347 3.5347 3.5491 3.5491 3.5822 3.5822 3.6099 3.6099 4.1782 4.1782 7.1751 7.1751 7.2112 7.2112 8.1492 8.1492 8.2644 8.2644 8.5292 8.5292 8.6612 8.6612 9.2603 9.2603 9.3018 9.3018 9.5069 9.5069 9.6310 9.6310 9.6966 9.6966 10.0680 10.0680 10.1043 10.1043 10.4908 10.4908 10.5774 10.5774 10.5874 10.5874 10.8818 10.8818 k = 0.0000 0.4138-0.0000 ( 6928 PWs) bands (ev): 1.7403 1.7403 1.7448 1.7448 1.7976 1.7976 1.7992 1.7992 3.4135 3.4135 3.4198 3.4198 3.5036 3.5036 3.5365 3.5365 3.5500 3.5500 3.5890 3.5890 3.6310 3.6310 4.1333 4.1333 7.1475 7.1475 7.1766 7.1766 8.1637 8.1637 8.2621 8.2621 8.5393 8.5393 8.6510 8.6510 9.2674 9.2674 9.3019 9.3019 9.5885 9.5885 9.6766 9.6766 9.7572 9.7572 10.1092 10.1092 10.1455 10.1455 10.4625 10.4625 10.5419 10.5419 10.5522 10.5522 10.8755 10.8755 k = 0.0000 0.4310-0.0000 ( 6924 PWs) bands (ev): 1.7399 1.7399 1.7436 1.7436 1.7978 1.7978 1.7991 1.7991 3.4193 3.4193 3.4201 3.4201 3.5121 3.5121 3.5373 3.5373 3.5520 3.5520 3.5862 3.5862 3.6713 3.6713 4.0862 4.0862 7.1250 7.1250 7.1474 7.1474 8.1775 8.1775 8.2577 8.2577 8.5502 8.5502 8.6407 8.6407 9.2733 9.2733 9.3011 9.3011 9.6621 9.6621 9.7194 9.7194 9.8202 9.8202 10.1410 10.1410 10.1778 10.1778 10.4330 10.4330 10.5078 10.5078 10.5179 10.5179 10.8732 10.8732 k = 0.0000 0.4483-0.0000 ( 6920 PWs) bands (ev): 1.7397 1.7397 1.7425 1.7425 1.7981 1.7981 1.7990 1.7990 3.4193 3.4193 3.4224 3.4224 3.5188 3.5188 3.5369 3.5369 3.5550 3.5550 3.5818 3.5818 3.7197 3.7197 4.0369 4.0369 7.1078 7.1078 7.1241 7.1241 8.1906 8.1906 8.2516 8.2516 8.5616 8.5616 8.6301 8.6301 9.2784 9.2784 9.2995 9.2995 9.7235 9.7235 9.7572 9.7572 9.8855 9.8855 10.1552 10.1552 10.2074 10.2074 10.4028 10.4028 10.4771 10.4771 10.4864 10.4864 10.8762 10.8762 k = 0.0000 0.4655-0.0000 ( 6932 PWs) bands (ev): 1.7397 1.7397 1.7416 1.7416 1.7983 1.7983 1.7989 1.7989 3.4196 3.4196 3.4226 3.4226 3.5240 3.5240 3.5357 3.5357 3.5587 3.5587 3.5769 3.5769 3.7719 3.7719 3.9859 3.9859 7.0960 7.0960 7.1066 7.1066 8.2030 8.2030 8.2441 8.2441 8.5734 8.5734 8.6192 8.6192 9.2831 9.2831 9.2972 9.2972 9.7697 9.7697 9.7872 9.7872 9.9514 9.9514 10.1456 10.1456 10.2402 10.2402 10.3721 10.3721 10.4522 10.4522 10.4598 10.4598 10.8844 10.8844 k = 0.0000 0.4828-0.0000 ( 6920 PWs) bands (ev): 1.7399 1.7399 1.7408 1.7408 1.7985 1.7985 1.7988 1.7988 3.4203 3.4203 3.4220 3.4220 3.5280 3.5280 3.5338 3.5338 3.5629 3.5629 3.5721 3.5721 3.8256 3.8256 3.9333 3.9333 7.0899 7.0899 7.0951 7.0951 8.2147 8.2147 8.2353 8.2353 8.5851 8.5851 8.6081 8.6081 9.2873 9.2873 9.2944 9.2944 9.7989 9.7989 9.8062 9.8062 10.0146 10.0146 10.1159 10.1159 10.2744 10.2744 10.3407 10.3407 10.4364 10.4364 10.4409 10.4409 10.8966 10.8966 k = 0.0000 0.5000-0.0000 ( 6920 PWs) bands (ev): 1.7403 1.7403 1.7403 1.7403 1.7986 1.7986 1.7986 1.7986 3.4211 3.4211 3.4211 3.4211 3.5313 3.5313 3.5313 3.5313 3.5674 3.5674 3.5674 3.5674 3.8797 3.8797 3.8797 3.8797 7.0896 7.0896 7.0896 7.0896 8.2254 8.2254 8.2254 8.2254 8.5967 8.5967 8.5967 8.5967 9.2911 9.2911 9.2911 9.2911 9.8108 9.8108 9.8108 9.8108 10.0709 10.0709 10.0709 10.0709 10.3081 10.3081 10.3081 10.3081 10.4325 10.4325 10.4325 10.4325 10.9109 10.9109 k = 0.0000 0.5000-0.0000 ( 6920 PWs) bands (ev): 1.7403 1.7403 1.7403 1.7403 1.7986 1.7986 1.7986 1.7986 3.4211 3.4211 3.4211 3.4211 3.5313 3.5313 3.5313 3.5313 3.5674 3.5674 3.5674 3.5674 3.8797 3.8797 3.8797 3.8797 7.0896 7.0896 7.0896 7.0896 8.2254 8.2254 8.2254 8.2254 8.5967 8.5967 8.5967 8.5967 9.2911 9.2911 9.2911 9.2911 9.8108 9.8108 9.8108 9.8108 10.0709 10.0709 10.0709 10.0709 10.3081 10.3081 10.3081 10.3081 10.4325 10.4325 10.4325 10.4325 10.9109 10.9109 k = 0.0172 0.5000-0.0000 ( 6920 PWs) bands (ev): 1.7402 1.7402 1.7404 1.7404 1.7985 1.7985 1.7986 1.7986 3.4187 3.4187 3.4236 3.4236 3.5287 3.5287 3.5336 3.5336 3.5658 3.5658 3.5686 3.5686 3.8796 3.8796 3.8821 3.8821 7.0882 7.0882 7.0895 7.0895 8.2234 8.2234 8.2273 8.2273 8.5967 8.5967 8.5994 8.5994 9.2905 9.2905 9.2938 9.2938 9.8031 9.8031 9.8124 9.8124 10.0658 10.0658 10.0799 10.0799 10.3019 10.3019 10.3121 10.3121 10.4292 10.4292 10.4402 10.4402 10.9099 10.9099 k = 0.0345 0.5000-0.0000 ( 6914 PWs) bands (ev): 1.7401 1.7401 1.7404 1.7404 1.7983 1.7983 1.7983 1.7983 3.4163 3.4163 3.4263 3.4263 3.5261 3.5261 3.5358 3.5358 3.5639 3.5639 3.5694 3.5694 3.8819 3.8819 3.8868 3.8868 7.0845 7.0845 7.0891 7.0891 8.2172 8.2172 8.2328 8.2328 8.5991 8.5991 8.6053 8.6053 9.2889 9.2889 9.3014 9.3014 9.7892 9.7892 9.8082 9.8082 10.0644 10.0644 10.0932 10.0932 10.2880 10.2880 10.3211 10.3211 10.4256 10.4256 10.4551 10.4551 10.9142 10.9142 k = 0.0517 0.5000-0.0000 ( 6918 PWs) bands (ev): 1.7399 1.7399 1.7405 1.7405 1.7978 1.7978 1.7980 1.7980 3.4141 3.4141 3.4290 3.4290 3.5233 3.5233 3.5375 3.5375 3.5619 3.5619 3.5699 3.5699 3.8866 3.8866 3.8938 3.8938 7.0782 7.0782 7.0882 7.0882 8.2076 8.2076 8.2418 8.2418 8.6036 8.6036 8.6144 8.6144 9.2863 9.2863 9.3140 9.3140 9.7698 9.7698 9.7993 9.7993 10.0654 10.0654 10.1104 10.1104 10.2694 10.2694 10.3356 10.3356 10.4208 10.4208 10.4753 10.4753 10.9231 10.9231 k = 0.0690 0.5000-0.0000 ( 6914 PWs) bands (ev): 1.7397 1.7397 1.7405 1.7405 1.7972 1.7972 1.7974 1.7974 3.4118 3.4118 3.4318 3.4318 3.5206 3.5206 3.5386 3.5386 3.5598 3.5598 3.5701 3.5701 3.8935 3.8935 3.9031 3.9031 7.0696 7.0696 7.0864 7.0864 8.1952 8.1952 8.2545 8.2545 8.6102 8.6102 8.6266 8.6266 9.2826 9.2826 9.3311 9.3311 9.7457 9.7457 9.7867 9.7867 10.0673 10.0673 10.1314 10.1314 10.2485 10.2485 10.3548 10.3548 10.4159 10.4159 10.4985 10.4985 10.9361 10.9361 k = 0.0862 0.5000-0.0000 ( 6908 PWs) bands (ev): 1.7395 1.7395 1.7406 1.7406 1.7964 1.7964 1.7968 1.7968 3.4096 3.4096 3.4346 3.4346 3.5178 3.5178 3.5388 3.5388 3.5581 3.5581 3.5702 3.5702 3.9027 3.9027 3.9144 3.9144 7.0588 7.0588 7.0831 7.0831 8.1811 8.1811 8.2705 8.2705 8.6191 8.6191 8.6415 8.6415 9.2777 9.2777 9.3526 9.3526 9.7181 9.7181 9.7716 9.7716 10.0688 10.0688 10.1549 10.1549 10.2277 10.2277 10.3781 10.3781 10.4118 10.4118 10.5237 10.5237 10.9524 10.9524 k = 0.1034 0.5000-0.0000 ( 6908 PWs) bands (ev): 1.7392 1.7392 1.7406 1.7406 1.7955 1.7955 1.7961 1.7961 3.4073 3.4073 3.4375 3.4375 3.5149 3.5149 3.5379 3.5379 3.5570 3.5570 3.5703 3.5703 3.9142 3.9142 3.9278 3.9278 7.0459 7.0459 7.0778 7.0778 8.1665 8.1665 8.2899 8.2899 8.6303 8.6303 8.6589 8.6589 9.2715 9.2715 9.3780 9.3780 9.6881 9.6881 9.7547 9.7547 10.0682 10.0682 10.1731 10.1731 10.2154 10.2154 10.4046 10.4046 10.4100 10.4100 10.5502 10.5502 10.9713 10.9713 k = 0.1207 0.5000-0.0000 ( 6908 PWs) bands (ev): 1.7388 1.7388 1.7406 1.7406 1.7944 1.7944 1.7953 1.7953 3.4050 3.4050 3.4404 3.4404 3.5119 3.5119 3.5358 3.5358 3.5562 3.5562 3.5706 3.5706 3.9278 3.9278 3.9432 3.9432 7.0311 7.0311 7.0698 7.0698 8.1528 8.1528 8.3125 8.3125 8.6438 8.6438 8.6782 8.6782 9.2638 9.2638 9.4070 9.4070 9.6571 9.6571 9.7366 9.7366 10.0644 10.0644 10.1642 10.1642 10.2337 10.2337 10.4112 10.4112 10.4342 10.4342 10.5777 10.5777 10.9925 10.9925 k = 0.1379 0.5000-0.0000 ( 6912 PWs) bands (ev): 1.7384 1.7384 1.7405 1.7405 1.7933 1.7933 1.7944 1.7944 3.4026 3.4026 3.4432 3.4432 3.5089 3.5089 3.5331 3.5331 3.5555 3.5555 3.5712 3.5712 3.9434 3.9434 3.9604 3.9604 7.0145 7.0145 7.0583 7.0583 8.1415 8.1415 8.3381 8.3381 8.6595 8.6595 8.6990 8.6990 9.2545 9.2545 9.4390 9.4390 9.6260 9.6260 9.7177 9.7177 10.0563 10.0563 10.1421 10.1421 10.2686 10.2686 10.4170 10.4170 10.4659 10.4659 10.6060 10.6060 11.0153 11.0153 k = 0.1552 0.5000-0.0000 ( 6912 PWs) bands (ev): 1.7378 1.7378 1.7403 1.7403 1.7921 1.7921 1.7936 1.7936 3.4001 3.4001 3.4460 3.4460 3.5057 3.5057 3.5300 3.5300 3.5547 3.5547 3.5722 3.5722 3.9610 3.9610 3.9793 3.9793 6.9962 6.9962 7.0427 7.0427 8.1338 8.1338 8.3666 8.3666 8.6774 8.6774 8.7207 8.7207 9.2437 9.2437 9.4734 9.4734 9.5962 9.5962 9.6983 9.6983 10.0433 10.0433 10.1175 10.1175 10.3096 10.3096 10.4276 10.4276 10.4995 10.4995 10.6351 10.6351 11.0395 11.0395 k = 0.1724 0.5000-0.0000 ( 6916 PWs) bands (ev): 1.7372 1.7372 1.7401 1.7401 1.7909 1.7909 1.7927 1.7927 3.3974 3.3974 3.4485 3.4485 3.5024 3.5024 3.5268 3.5268 3.5536 3.5536 3.5737 3.5737 3.9805 3.9805 3.9999 3.9999 6.9764 6.9764 7.0225 7.0225 8.1309 8.1309 8.3978 8.3978 8.6972 8.6972 8.7429 8.7429 9.2312 9.2312 9.5092 9.5092 9.5690 9.5690 9.6787 9.6787 10.0254 10.0254 10.0919 10.0919 10.3546 10.3546 10.4437 10.4437 10.5347 10.5347 10.6649 10.6649 11.0646 11.0646 k = 0.1897 0.5000-0.0000 ( 6912 PWs) bands (ev): 1.7365 1.7365 1.7397 1.7397 1.7897 1.7897 1.7919 1.7919 3.3947 3.3947 3.4509 3.4509 3.4990 3.4990 3.5238 3.5238 3.5523 3.5523 3.5754 3.5754 4.0016 4.0016 4.0219 4.0219 6.9551 6.9551 6.9975 6.9975 8.1336 8.1336 8.4315 8.4315 8.7188 8.7188 8.7650 8.7650 9.2173 9.2173 9.5331 9.5331 9.5578 9.5578 9.6590 9.6590 10.0027 10.0027 10.0656 10.0656 10.4028 10.4028 10.4656 10.4656 10.5712 10.5712 10.6953 10.6953 11.0906 11.0906 k = 0.2069 0.5000-0.0000 ( 6902 PWs) bands (ev): 1.7356 1.7356 1.7393 1.7393 1.7885 1.7885 1.7912 1.7912 3.3917 3.3917 3.4530 3.4530 3.4954 3.4954 3.5212 3.5212 3.5508 3.5508 3.5774 3.5774 4.0243 4.0243 4.0452 4.0452 6.9326 6.9326 6.9677 6.9677 8.1425 8.1425 8.4675 8.4675 8.7421 8.7421 8.7866 8.7866 9.2023 9.2023 9.5162 9.5162 9.5912 9.5912 9.6394 9.6394 9.9757 9.9757 10.0383 10.0383 10.4528 10.4528 10.4945 10.4945 10.6090 10.6090 10.7262 10.7262 11.1172 11.1172 k = 0.2241 0.5000-0.0000 ( 6912 PWs) bands (ev): 1.7347 1.7347 1.7386 1.7386 1.7874 1.7874 1.7904 1.7904 3.3887 3.3887 3.4548 3.4548 3.4918 3.4918 3.5189 3.5189 3.5492 3.5492 3.5794 3.5794 4.0484 4.0484 4.0697 4.0697 6.9087 6.9087 6.9335 6.9335 8.1577 8.1577 8.5056 8.5056 8.7667 8.7667 8.8071 8.8071 9.1868 9.1868 9.4971 9.4971 9.6198 9.6198 9.6297 9.6297 9.9451 9.9451 10.0098 10.0098 10.5015 10.5015 10.5331 10.5331 10.6480 10.6480 10.7577 10.7577 11.1445 11.1445 k = 0.2414 0.5000-0.0000 ( 6916 PWs) bands (ev): 1.7336 1.7336 1.7378 1.7378 1.7864 1.7864 1.7898 1.7898 3.3855 3.3855 3.4562 3.4562 3.4883 3.4883 3.5170 3.5170 3.5475 3.5475 3.5815 3.5815 4.0737 4.0737 4.0951 4.0951 6.8831 6.8831 6.8959 6.8959 8.1792 8.1792 8.5456 8.5456 8.7922 8.7922 8.8265 8.8265 9.1713 9.1713 9.4806 9.4806 9.6004 9.6004 9.6678 9.6678 9.9114 9.9114 9.9801 9.9801 10.5468 10.5468 10.5835 10.5835 10.6883 10.6883 10.7897 10.7897 11.1724 11.1724 k = 0.2586 0.5000-0.0000 ( 6916 PWs) bands (ev): 1.7325 1.7325 1.7369 1.7369 1.7855 1.7855 1.7893 1.7893 3.3822 3.3822 3.4570 3.4570 3.4849 3.4849 3.5155 3.5155 3.5459 3.5459 3.5836 3.5836 4.0998 4.0998 4.1213 4.1213 6.8503 6.8503 6.8614 6.8614 8.2066 8.2066 8.5871 8.5871 8.8181 8.8181 8.8446 8.8446 9.1567 9.1567 9.4666 9.4666 9.5811 9.5811 9.7040 9.7040 9.8752 9.8752 9.9490 9.9490 10.5930 10.5930 10.6409 10.6409 10.7300 10.7300 10.8222 10.8222 11.2009 11.2009 k = 0.2759 0.5000-0.0000 ( 6916 PWs) bands (ev): 1.7313 1.7313 1.7359 1.7359 1.7847 1.7847 1.7888 1.7888 3.3788 3.3788 3.4572 3.4572 3.4820 3.4820 3.5144 3.5144 3.5443 3.5443 3.5857 3.5857 4.1267 4.1267 4.1479 4.1479 6.8075 6.8075 6.8338 6.8338 8.2396 8.2396 8.6298 8.6298 8.8428 8.8428 8.8625 8.8625 9.1437 9.1437 9.4549 9.4549 9.5620 9.5620 9.7361 9.7361 9.8381 9.8381 9.9166 9.9166 10.6438 10.6438 10.7011 10.7011 10.7739 10.7739 10.8550 10.8550 11.2300 11.2300 k = 0.2931 0.5000-0.0000 ( 6914 PWs) bands (ev): 1.7301 1.7301 1.7347 1.7347 1.7841 1.7841 1.7884 1.7884 3.3754 3.3754 3.4567 3.4567 3.4797 3.4797 3.5136 3.5136 3.5428 3.5428 3.5877 3.5877 4.1539 4.1539 4.1748 4.1748 6.7620 6.7620 6.8069 6.8069 8.2776 8.2776 8.6734 8.6734 8.8625 8.8625 8.8835 8.8835 9.1330 9.1330 9.4451 9.4451 9.5430 9.5430 9.7549 9.7549 9.8088 9.8088 9.8830 9.8830 10.7000 10.7000 10.7615 10.7615 10.8210 10.8210 10.8880 10.8880 11.2599 11.2599 k = 0.3103 0.5000-0.0000 ( 6914 PWs) bands (ev): 1.7289 1.7289 1.7334 1.7334 1.7836 1.7836 1.7881 1.7881 3.3720 3.3720 3.4555 3.4555 3.4780 3.4780 3.5131 3.5131 3.5413 3.5413 3.5897 3.5897 4.1813 4.1813 4.2016 4.2016 6.7157 6.7157 6.7800 6.7800 8.3200 8.3200 8.7175 8.7175 8.8761 8.8761 8.9084 8.9084 9.1249 9.1249 9.4368 9.4368 9.5240 9.5240 9.7331 9.7331 9.8145 9.8145 9.8483 9.8483 10.7610 10.7610 10.8204 10.8204 10.8733 10.8733 10.9212 10.9212 11.2906 11.2906 k = 0.3276 0.5000-0.0000 ( 6922 PWs) bands (ev): 1.7276 1.7276 1.7321 1.7321 1.7833 1.7833 1.7879 1.7879 3.3687 3.3687 3.4537 3.4537 3.4768 3.4768 3.5128 3.5128 3.5400 3.5400 3.5915 3.5915 4.2083 4.2083 4.2280 4.2280 6.6695 6.6695 6.7533 6.7533 8.3663 8.3663 8.7615 8.7615 8.8861 8.8861 8.9343 8.9343 9.1198 9.1198 9.4294 9.4294 9.5052 9.5052 9.6909 9.6909 9.8123 9.8123 9.8356 9.8356 10.8237 10.8237 10.8791 10.8791 10.9315 10.9315 10.9545 10.9545 11.3220 11.3220 k = 0.3448 0.5000-0.0000 ( 6922 PWs) bands (ev): 1.7264 1.7264 1.7308 1.7308 1.7830 1.7830 1.7877 1.7877 3.3655 3.3655 3.4515 3.4515 3.4762 3.4762 3.5127 3.5127 3.5388 3.5388 3.5932 3.5932 4.2346 4.2346 4.2536 4.2536 6.6245 6.6245 6.7271 6.7271 8.4160 8.4160 8.8047 8.8047 8.8940 8.8940 8.9595 8.9595 9.1182 9.1182 9.4222 9.4222 9.4866 9.4866 9.6446 9.6446 9.7758 9.7758 9.8559 9.8559 10.8819 10.8819 10.9438 10.9438 10.9878 10.9878 10.9937 10.9937 11.3542 11.3542 k = 0.3621 0.5000-0.0000 ( 6938 PWs) bands (ev): 1.7252 1.7252 1.7295 1.7295 1.7828 1.7828 1.7875 1.7875 3.3625 3.3625 3.4491 3.4491 3.4758 3.4758 3.5127 3.5127 3.5377 3.5377 3.5948 3.5948 4.2599 4.2599 4.2781 4.2781 6.5813 6.5813 6.7020 6.7020 8.4686 8.4686 8.8461 8.8461 8.9008 8.9008 8.9829 8.9829 9.1203 9.1203 9.4141 9.4141 9.4688 9.4688 9.5975 9.5975 9.7384 9.7384 9.8737 9.8737 10.9319 10.9319 11.0119 11.0119 11.0277 11.0277 11.0577 11.0577 11.3868 11.3868 k = 0.3793 0.5000-0.0000 ( 6934 PWs) bands (ev): 1.7241 1.7241 1.7282 1.7282 1.7827 1.7827 1.7875 1.7875 3.3597 3.3597 3.4468 3.4468 3.4756 3.4756 3.5128 3.5128 3.5367 3.5367 3.5962 3.5962 4.2835 4.2835 4.3012 4.3012 6.5410 6.5410 6.6783 6.6783 8.5235 8.5235 8.8842 8.8842 8.9069 8.9069 9.0037 9.0037 9.1264 9.1264 9.4032 9.4032 9.4532 9.4532 9.5516 9.5516 9.7004 9.7004 9.8886 9.8886 10.9759 10.9759 11.0488 11.0488 11.1036 11.1036 11.1232 11.1232 11.4196 11.4196 k = 0.3966 0.5000-0.0000 ( 6938 PWs) bands (ev): 1.7231 1.7231 1.7270 1.7270 1.7827 1.7827 1.7874 1.7874 3.3571 3.3571 3.4446 3.4446 3.4755 3.4755 3.5130 3.5130 3.5359 3.5359 3.5975 3.5975 4.3052 4.3052 4.3223 4.3223 6.5041 6.5041 6.6565 6.6565 8.5802 8.5802 8.9120 8.9120 8.9177 8.9177 9.0216 9.0216 9.1366 9.1366 9.3874 9.3874 9.4415 9.4415 9.5090 9.5090 9.6622 9.6622 9.9008 9.9008 11.0158 11.0158 11.0793 11.0793 11.1743 11.1743 11.2007 11.2007 11.4521 11.4521 k = 0.4138 0.5000-0.0000 ( 6922 PWs) bands (ev): 1.7222 1.7222 1.7260 1.7260 1.7827 1.7827 1.7874 1.7874 3.3549 3.3549 3.4426 3.4426 3.4755 3.4755 3.5131 3.5131 3.5352 3.5352 3.5986 3.5986 4.3245 4.3245 4.3412 4.3412 6.4715 6.4715 6.6370 6.6370 8.6382 8.6382 8.9179 8.9179 8.9427 8.9427 9.0358 9.0358 9.1502 9.1502 9.3673 9.3673 9.4339 9.4339 9.4715 9.4715 9.6242 9.6242 9.9105 9.9105 11.0518 11.0518 11.1077 11.1077 11.2321 11.2321 11.2882 11.2882 11.4835 11.4835 k = 0.4310 0.5000-0.0000 ( 6920 PWs) bands (ev): 1.7215 1.7215 1.7251 1.7251 1.7827 1.7827 1.7874 1.7874 3.3530 3.3530 3.4410 3.4410 3.4755 3.4755 3.5133 3.5133 3.5346 3.5346 3.5995 3.5995 4.3408 4.3408 4.3573 4.3573 6.4438 6.4438 6.6204 6.6204 8.6967 8.6967 8.9233 8.9233 8.9597 8.9597 9.0438 9.0438 9.1662 9.1662 9.3475 9.3475 9.4292 9.4292 9.4399 9.4399 9.5872 9.5872 9.9181 9.9181 11.0833 11.0833 11.1337 11.1337 11.2827 11.2827 11.3744 11.3744 11.5125 11.5125 k = 0.4483 0.5000-0.0000 ( 6934 PWs) bands (ev): 1.7209 1.7209 1.7244 1.7244 1.7827 1.7827 1.7873 1.7873 3.3515 3.3515 3.4396 3.4396 3.4755 3.4755 3.5134 3.5134 3.5342 3.5342 3.6002 3.6002 4.3540 4.3540 4.3704 4.3704 6.4216 6.4216 6.6069 6.6069 8.7549 8.7549 8.9283 8.9283 8.9694 8.9694 9.0402 9.0402 9.1834 9.1834 9.3345 9.3345 9.4135 9.4135 9.4265 9.4265 9.5523 9.5523 9.9237 9.9237 11.1091 11.1091 11.1563 11.1563 11.3252 11.3252 11.4531 11.4531 11.5380 11.5380 k = 0.4655 0.5000-0.0000 ( 6936 PWs) bands (ev): 1.7204 1.7204 1.7239 1.7239 1.7827 1.7827 1.7873 1.7873 3.3504 3.3504 3.4386 3.4386 3.4755 3.4755 3.5136 3.5136 3.5338 3.5338 3.6007 3.6007 4.3636 4.3636 4.3800 4.3800 6.4053 6.4053 6.5971 6.5971 8.8112 8.8112 8.9323 8.9323 8.9741 8.9741 9.0218 9.0218 9.1999 9.1999 9.3323 9.3323 9.3918 9.3918 9.4248 9.4248 9.5220 9.5220 9.9276 9.9276 11.1282 11.1282 11.1744 11.1744 11.3578 11.3578 11.5176 11.5176 11.5580 11.5580 k = 0.4828 0.5000-0.0000 ( 6948 PWs) bands (ev): 1.7202 1.7202 1.7235 1.7235 1.7827 1.7827 1.7873 1.7873 3.3498 3.3498 3.4380 3.4380 3.4755 3.4755 3.5136 3.5136 3.5337 3.5337 3.6010 3.6010 4.3694 4.3694 4.3859 4.3859 6.3954 6.3954 6.5910 6.5910 8.8618 8.8618 8.9344 8.9344 8.9759 8.9759 8.9930 8.9930 9.2123 9.2123 9.3389 9.3389 9.3744 9.3744 9.4240 9.4240 9.5001 9.5001 9.9299 9.9299 11.1399 11.1399 11.1863 11.1863 11.3784 11.3784 11.5605 11.5605 11.5710 11.5710 k = 0.5000 0.5000-0.0000 ( 6968 PWs) bands (ev): 1.7201 1.7201 1.7234 1.7234 1.7827 1.7827 1.7873 1.7873 3.3496 3.3496 3.4378 3.4378 3.4755 3.4755 3.5136 3.5136 3.5336 3.5336 3.6011 3.6011 4.3714 4.3714 4.3878 4.3878 6.3921 6.3921 6.5890 6.5890 8.8891 8.8891 8.9333 8.9333 8.9743 8.9743 8.9764 8.9764 9.2170 9.2170 9.3453 9.3453 9.3653 9.3653 9.4238 9.4238 9.4918 9.4918 9.9306 9.9306 11.1439 11.1439 11.1905 11.1905 11.3854 11.3854 11.5743 11.5743 11.5769 11.5769 k = 0.5000 0.5000-0.0000 ( 6968 PWs) bands (ev): 1.7201 1.7201 1.7234 1.7234 1.7827 1.7827 1.7873 1.7873 3.3496 3.3496 3.4378 3.4378 3.4755 3.4755 3.5136 3.5136 3.5336 3.5336 3.6011 3.6011 4.3714 4.3714 4.3878 4.3878 6.3921 6.3921 6.5890 6.5890 8.8891 8.8891 8.9333 8.9333 8.9743 8.9743 8.9764 8.9764 9.2170 9.2170 9.3453 9.3453 9.3653 9.3653 9.4238 9.4238 9.4918 9.4918 9.9306 9.9306 11.1439 11.1439 11.1905 11.1905 11.3854 11.3854 11.5743 11.5743 11.5769 11.5769 k = 0.4875 0.4875-0.0000 ( 6952 PWs) bands (ev): 1.7202 1.7202 1.7235 1.7235 1.7827 1.7827 1.7873 1.7873 3.3498 3.3498 3.4380 3.4380 3.4755 3.4755 3.5136 3.5136 3.5337 3.5337 3.6010 3.6010 4.3690 4.3690 4.3860 4.3860 6.3956 6.3956 6.5912 6.5912 8.8607 8.8607 8.9346 8.9346 8.9756 8.9756 8.9937 8.9937 9.2122 9.2122 9.3395 9.3395 9.3736 9.3736 9.4240 9.4240 9.5008 9.5008 9.9298 9.9298 11.1397 11.1397 11.1861 11.1861 11.3780 11.3780 11.5623 11.5623 11.5683 11.5683 k = 0.4750 0.4750-0.0000 ( 6930 PWs) bands (ev): 1.7204 1.7204 1.7239 1.7239 1.7827 1.7827 1.7873 1.7873 3.3505 3.3505 3.4387 3.4387 3.4755 3.4755 3.5136 3.5136 3.5339 3.5339 3.6007 3.6007 4.3595 4.3595 4.3832 4.3832 6.4060 6.4060 6.5976 6.5976 8.8088 8.8088 8.9332 8.9332 8.9732 8.9732 9.0213 9.0213 9.2012 9.2012 9.3375 9.3375 9.3837 9.3837 9.4247 9.4247 9.5262 9.5262 9.9274 9.9274 11.1275 11.1275 11.1737 11.1737 11.3563 11.3563 11.5242 11.5242 11.5476 11.5476 k = 0.4625 0.4625-0.0000 ( 6934 PWs) bands (ev): 1.7209 1.7209 1.7245 1.7245 1.7827 1.7827 1.7873 1.7873 3.3516 3.3516 3.4397 3.4397 3.4755 3.4755 3.5134 3.5134 3.5342 3.5342 3.6002 3.6002 4.3406 4.3406 4.3820 4.3820 6.4231 6.4231 6.6082 6.6082 8.7519 8.7519 8.9297 8.9297 8.9679 8.9679 9.0338 9.0338 9.1923 9.1923 9.3444 9.3444 9.3914 9.3914 9.4265 9.4265 9.5634 9.5634 9.9233 9.9233 11.1075 11.1075 11.1551 11.1551 11.3219 11.3219 11.4663 11.4663 11.5163 11.5163 k = 0.4500 0.4500-0.0000 ( 6918 PWs) bands (ev): 1.7216 1.7216 1.7252 1.7252 1.7826 1.7826 1.7873 1.7873 3.3532 3.3532 3.4410 3.4410 3.4756 3.4756 3.5133 3.5133 3.5347 3.5347 3.5994 3.5994 4.3132 4.3132 4.3818 4.3818 6.4464 6.4464 6.6229 6.6229 8.6939 8.6939 8.9242 8.9242 8.9575 8.9575 9.0288 9.0288 9.1895 9.1895 9.3530 9.3530 9.4026 9.4026 9.4318 9.4318 9.6074 9.6074 9.9172 9.9172 11.0808 11.0808 11.1323 11.1323 11.2771 11.2771 11.3943 11.3943 11.4775 11.4775 k = 0.4375 0.4375-0.0000 ( 6914 PWs) bands (ev): 1.7224 1.7224 1.7262 1.7262 1.7826 1.7826 1.7874 1.7874 3.3553 3.3553 3.4426 3.4426 3.4757 3.4757 3.5131 3.5131 3.5353 3.5353 3.5985 3.5985 4.2786 4.2786 4.3823 4.3823 6.4756 6.4756 6.6418 6.6418 8.6364 8.6364 8.9152 8.9152 8.9394 8.9394 9.0170 9.0170 9.1890 9.1890 9.3538 9.3538 9.4152 9.4152 9.4507 9.4507 9.6545 9.6545 9.9089 9.9089 11.0489 11.0489 11.1065 11.1065 11.2241 11.2241 11.3131 11.3131 11.4340 11.4340 k = 0.4250 0.4250-0.0000 ( 6918 PWs) bands (ev): 1.7234 1.7234 1.7274 1.7274 1.7825 1.7825 1.7874 1.7874 3.3577 3.3577 3.4445 3.4445 3.4759 3.4759 3.5129 3.5129 3.5361 3.5361 3.5975 3.5975 4.2377 4.2377 4.3831 4.3831 6.5100 6.5100 6.6646 6.6646 8.5804 8.5804 8.8950 8.8950 8.9202 8.9202 9.0071 9.0071 9.1870 9.1870 9.3476 9.3476 9.4204 9.4204 9.4869 9.4869 9.7026 9.7026 9.8981 9.8981 11.0135 11.0135 11.0788 11.0788 11.1654 11.1654 11.2262 11.2262 11.3885 11.3885 k = 0.4125 0.4125-0.0000 ( 6922 PWs) bands (ev): 1.7245 1.7245 1.7288 1.7288 1.7825 1.7825 1.7874 1.7874 3.3605 3.3605 3.4464 3.4464 3.4764 3.4764 3.5127 3.5127 3.5370 3.5370 3.5963 3.5963 4.1913 4.1913 4.3843 4.3843 6.5492 6.5492 6.6914 6.6914 8.5263 8.5263 8.8592 8.8592 8.9078 8.9078 9.0003 9.0003 9.1826 9.1826 9.3375 9.3375 9.4229 9.4229 9.5289 9.5289 9.7500 9.7500 9.8846 9.8846 10.9761 10.9761 11.0489 11.0489 11.1027 11.1027 11.1375 11.1375 11.3425 11.3425 k = 0.4000 0.4000-0.0000 ( 6922 PWs) bands (ev): 1.7257 1.7257 1.7303 1.7303 1.7825 1.7825 1.7874 1.7874 3.3637 3.3637 3.4482 3.4482 3.4771 3.4771 3.5125 3.5125 3.5382 3.5382 3.5950 3.5950 4.1403 4.1403 4.3859 4.3859 6.5924 6.5924 6.7219 6.7219 8.4746 8.4746 8.8168 8.8168 8.8966 8.8966 8.9950 8.9950 9.1760 9.1760 9.3250 9.3250 9.4245 9.4245 9.5699 9.5699 9.7955 9.7955 9.8685 9.8685 10.9379 10.9379 11.0097 11.0097 11.0374 11.0374 11.0580 11.0580 11.2975 11.2975 k = 0.3875 0.3875-0.0000 ( 6914 PWs) bands (ev): 1.7271 1.7271 1.7320 1.7320 1.7824 1.7824 1.7875 1.7875 3.3672 3.3672 3.4499 3.4499 3.4781 3.4781 3.5123 3.5123 3.5394 3.5394 3.5937 3.5937 4.0855 4.0855 4.3878 4.3878 6.6392 6.6392 6.7563 6.7563 8.4257 8.4257 8.7719 8.7719 8.8845 8.8845 8.9901 8.9901 9.1674 9.1674 9.3109 9.3109 9.4255 9.4255 9.6060 9.6060 9.8363 9.8363 9.8511 9.8511 10.9000 10.9000 10.9301 10.9301 10.9877 10.9877 11.0047 11.0047 11.2542 11.2542 k = 0.3750 0.3750-0.0000 ( 6910 PWs) bands (ev): 1.7286 1.7286 1.7339 1.7339 1.7824 1.7824 1.7876 1.7876 3.3709 3.3709 3.4512 3.4512 3.4795 3.4795 3.5122 3.5122 3.5408 3.5408 3.5924 3.5924 4.0277 4.0277 4.3902 4.3902 6.6888 6.6888 6.7945 6.7945 8.3798 8.3798 8.7263 8.7263 8.8712 8.8712 8.9848 8.9848 9.1573 9.1573 9.2955 9.2955 9.4259 9.4259 9.6340 9.6340 9.8259 9.8259 9.8780 9.8780 10.8359 10.8359 10.8635 10.8635 10.9363 10.9363 10.9733 10.9733 11.2128 11.2128 k = 0.3625 0.3625-0.0000 ( 6906 PWs) bands (ev): 1.7302 1.7302 1.7358 1.7358 1.7824 1.7824 1.7877 1.7877 3.3749 3.3749 3.4521 3.4521 3.4814 3.4814 3.5121 3.5121 3.5423 3.5423 3.5913 3.5913 3.9676 3.9676 4.3930 4.3930 6.7406 6.7406 6.8367 6.8367 8.3371 8.3371 8.6807 8.6807 8.8563 8.8563 8.9788 8.9788 9.1460 9.1460 9.2793 9.2793 9.4258 9.4258 9.6509 9.6509 9.8013 9.8013 9.9115 9.9115 10.7399 10.7399 10.8299 10.8299 10.8912 10.8912 10.9462 10.9462 11.1735 11.1735 k = 0.3500 0.3500-0.0000 ( 6903 PWs) bands (ev): 1.7318 1.7318 1.7379 1.7379 1.7825 1.7825 1.7878 1.7878 3.3789 3.3789 3.4525 3.4525 3.4835 3.4835 3.5121 3.5121 3.5437 3.5437 3.5904 3.5904 3.9059 3.9059 4.3964 4.3964 6.7939 6.7939 6.8830 6.8830 8.2977 8.2977 8.6355 8.6355 8.8399 8.8399 8.9717 8.9717 9.1337 9.1337 9.2625 9.2625 9.4250 9.4250 9.6542 9.6542 9.7739 9.7739 9.9395 9.9395 10.6439 10.6439 10.8015 10.8015 10.8544 10.8544 10.9213 10.9213 11.1361 11.1361 k = 0.3375 0.3375-0.0000 ( 6909 PWs) bands (ev): 1.7335 1.7335 1.7400 1.7400 1.7826 1.7826 1.7880 1.7880 3.3830 3.3830 3.4522 3.4522 3.4859 3.4859 3.5122 3.5122 3.5450 3.5450 3.5900 3.5900 3.8436 3.8436 4.4003 4.4003 6.8480 6.8480 6.9336 6.9336 8.2618 8.2618 8.5910 8.5910 8.8217 8.8217 8.9632 8.9632 9.1207 9.1207 9.2453 9.2453 9.4233 9.4233 9.6426 9.6426 9.7443 9.7443 9.9611 9.9611 10.5487 10.5487 10.7806 10.7806 10.8258 10.8258 10.8985 10.8985 11.1002 11.1002 k = 0.3250 0.3250-0.0000 ( 6911 PWs) bands (ev): 1.7353 1.7353 1.7421 1.7421 1.7828 1.7828 1.7883 1.7883 3.3867 3.3867 3.4513 3.4513 3.4885 3.4885 3.5124 3.5124 3.5460 3.5460 3.5902 3.5902 3.7814 3.7814 4.4048 4.4048 6.9024 6.9024 6.9885 6.9885 8.2294 8.2294 8.5475 8.5475 8.8019 8.8019 8.9531 8.9531 9.1071 9.1071 9.2278 9.2278 9.4206 9.4206 9.6157 9.6157 9.7128 9.7128 9.9761 9.9761 10.4547 10.4547 10.7682 10.7682 10.8051 10.8051 10.8777 10.8777 11.0656 11.0656 k = 0.3125 0.3125-0.0000 ( 6911 PWs) bands (ev): 1.7370 1.7370 1.7442 1.7442 1.7830 1.7830 1.7886 1.7886 3.3899 3.3899 3.4495 3.4495 3.4910 3.4910 3.5127 3.5127 3.5463 3.5463 3.5912 3.5912 3.7205 3.7205 4.4100 4.4100 6.9570 6.9570 7.0475 7.0475 8.2006 8.2006 8.5051 8.5051 8.7804 8.7804 8.9414 8.9414 9.0931 9.0931 9.2102 9.2102 9.4169 9.4169 9.5748 9.5748 9.6798 9.6798 9.9842 9.9842 10.3623 10.3623 10.7629 10.7629 10.7930 10.7930 10.8592 10.8592 11.0323 11.0323 k = 0.3000 0.3000-0.0000 ( 6905 PWs) bands (ev): 1.7388 1.7388 1.7463 1.7463 1.7833 1.7833 1.7890 1.7890 3.3916 3.3916 3.4466 3.4466 3.4934 3.4934 3.5131 3.5131 3.5458 3.5458 3.5932 3.5932 3.6629 3.6629 4.4158 4.4158 7.0118 7.0118 7.1098 7.1098 8.1755 8.1755 8.4641 8.4641 8.7573 8.7573 8.9279 8.9279 9.0787 9.0787 9.1922 9.1922 9.4117 9.4117 9.5224 9.5224 9.6459 9.6459 9.9855 9.9855 10.2717 10.2717 10.7607 10.7607 10.7907 10.7907 10.8434 10.8434 11.0003 11.0003 k = 0.2875 0.2875-0.0000 ( 6899 PWs) bands (ev): 1.7405 1.7405 1.7483 1.7483 1.7838 1.7838 1.7895 1.7895 3.3896 3.3896 3.4424 3.4424 3.4955 3.4955 3.5137 3.5137 3.5435 3.5435 3.5959 3.5959 3.6120 3.6120 4.4223 4.4223 7.0671 7.0671 7.1749 7.1749 8.1540 8.1540 8.4244 8.4244 8.7327 8.7327 8.9127 8.9127 9.0636 9.0636 9.1737 9.1737 9.4047 9.4047 9.4626 9.4626 9.6116 9.6116 9.9805 9.9805 10.1830 10.1830 10.7592 10.7592 10.7970 10.7970 10.8312 10.8312 10.9698 10.9698 k = 0.2750 0.2750-0.0000 ( 6893 PWs) bands (ev): 1.7422 1.7422 1.7502 1.7502 1.7844 1.7844 1.7901 1.7901 3.3793 3.3793 3.4381 3.4381 3.4973 3.4973 3.5144 3.5144 3.5366 3.5366 3.5738 3.5738 3.6004 3.6004 4.4296 4.4296 7.1230 7.1230 7.2419 7.2419 8.1361 8.1361 8.3863 8.3863 8.7069 8.7069 8.8958 8.8958 9.0469 9.0469 9.1540 9.1540 9.3867 9.3867 9.4082 9.4082 9.5772 9.5772 9.9696 9.9696 10.0964 10.0964 10.7586 10.7586 10.8038 10.8038 10.8273 10.8273 10.9412 10.9412 k = 0.2625 0.2625-0.0000 ( 6907 PWs) bands (ev): 1.7438 1.7438 1.7519 1.7519 1.7851 1.7851 1.7908 1.7908 3.3547 3.3547 3.4360 3.4360 3.4981 3.4981 3.5149 3.5149 3.5226 3.5226 3.5573 3.5573 3.6050 3.6050 4.4375 4.4375 7.1797 7.1797 7.3103 7.3103 8.1217 8.1217 8.3500 8.3500 8.6800 8.6800 8.8776 8.8776 9.0268 9.0268 9.1324 9.1324 9.3301 9.3301 9.3923 9.3923 9.5429 9.5429 9.9537 9.9537 10.0121 10.0121 10.7585 10.7585 10.8023 10.8023 10.8376 10.8376 10.9151 10.9151 k = 0.2500 0.2500-0.0000 ( 6923 PWs) bands (ev): 1.7453 1.7453 1.7534 1.7534 1.7860 1.7860 1.7916 1.7916 3.3160 3.3160 3.4367 3.4367 3.4968 3.4968 3.5098 3.5098 3.5175 3.5175 3.5519 3.5519 3.6103 3.6103 4.4461 4.4461 7.2371 7.2371 7.3793 7.3793 8.1106 8.1106 8.3157 8.3157 8.6526 8.6526 8.8583 8.8583 8.9997 8.9997 9.1087 9.1087 9.2743 9.2743 9.3811 9.3811 9.5091 9.5091 9.9275 9.9275 9.9363 9.9363 10.7579 10.7579 10.7993 10.7993 10.8534 10.8534 10.8921 10.8921 k = 0.2375 0.2375-0.0000 ( 6915 PWs) bands (ev): 1.7467 1.7467 1.7547 1.7547 1.7871 1.7871 1.7924 1.7924 3.2687 3.2687 3.4391 3.4391 3.4926 3.4926 3.5068 3.5068 3.5186 3.5186 3.5493 3.5493 3.6161 3.6161 4.4554 4.4554 7.2952 7.2952 7.4483 7.4483 8.1026 8.1026 8.2837 8.2837 8.6251 8.6251 8.8380 8.8380 8.9602 8.9602 9.0847 9.0847 9.2303 9.2303 9.3688 9.3688 9.4760 9.4760 9.8497 9.8497 9.9114 9.9114 10.7559 10.7559 10.7985 10.7985 10.8636 10.8636 10.8785 10.8785 k = 0.2250 0.2250-0.0000 ( 6907 PWs) bands (ev): 1.7481 1.7481 1.7558 1.7558 1.7884 1.7884 1.7934 1.7934 3.2178 3.2178 3.4424 3.4424 3.4886 3.4886 3.5065 3.5065 3.5202 3.5202 3.5477 3.5477 3.6222 3.6222 4.4653 4.4653 7.3537 7.3537 7.5166 7.5166 8.0972 8.0972 8.2545 8.2545 8.5981 8.5981 8.8172 8.8172 8.9055 8.9055 9.0640 9.0640 9.1991 9.1991 9.3549 9.3549 9.4437 9.4437 9.7726 9.7726 9.8861 9.8861 10.7527 10.7527 10.7993 10.7993 10.8515 10.8515 10.8896 10.8896 k = 0.2125 0.2125-0.0000 ( 6919 PWs) bands (ev): 1.7493 1.7493 1.7567 1.7567 1.7898 1.7898 1.7945 1.7945 3.1660 3.1660 3.4458 3.4458 3.4859 3.4859 3.5067 3.5067 3.5221 3.5221 3.5466 3.5466 3.6285 3.6285 4.4759 4.4759 7.4123 7.4123 7.5835 7.5835 8.0939 8.0939 8.2289 8.2289 8.5721 8.5721 8.7958 8.7958 8.8394 8.8394 9.0475 9.0475 9.1775 9.1775 9.3391 9.3391 9.4127 9.4127 9.6982 9.6982 9.8594 9.8594 10.7490 10.7490 10.7998 10.7998 10.8392 10.8392 10.9032 10.9032 k = 0.2000 0.2000-0.0000 ( 6915 PWs) bands (ev): 1.7503 1.7503 1.7573 1.7573 1.7914 1.7914 1.7957 1.7957 3.1148 3.1148 3.4493 3.4493 3.4840 3.4840 3.5067 3.5067 3.5242 3.5242 3.5460 3.5460 3.6350 3.6350 4.4869 4.4869 7.4705 7.4705 7.6482 7.6482 8.0916 8.0916 8.2082 8.2082 8.5480 8.5480 8.7617 8.7617 8.7797 8.7797 9.0342 9.0342 9.1620 9.1620 9.3213 9.3213 9.3831 9.3831 9.6267 9.6267 9.8319 9.8319 10.7454 10.7454 10.7982 10.7982 10.8312 10.8312 10.9150 10.9150 k = 0.1875 0.1875-0.0000 ( 6919 PWs) bands (ev): 1.7513 1.7513 1.7577 1.7577 1.7931 1.7931 1.7969 1.7969 3.0651 3.0651 3.4526 3.4526 3.4826 3.4826 3.5066 3.5066 3.5266 3.5266 3.5459 3.5459 3.6414 3.6414 4.4984 4.4984 7.5275 7.5275 7.7098 7.7098 8.0887 8.0887 8.1939 8.1939 8.5267 8.5267 8.6893 8.6893 8.7568 8.7568 9.0226 9.0226 9.1501 9.1501 9.3012 9.3012 9.3552 9.3552 9.5587 9.5587 9.8040 9.8040 10.7422 10.7422 10.7940 10.7940 10.8274 10.8274 10.9243 10.9243 k = 0.1750 0.1750-0.0000 ( 6917 PWs) bands (ev): 1.7522 1.7522 1.7580 1.7580 1.7948 1.7948 1.7982 1.7982 3.0174 3.0174 3.4557 3.4557 3.4815 3.4815 3.5063 3.5063 3.5292 3.5292 3.5462 3.5462 3.6477 3.6477 4.5102 4.5102 7.5824 7.5824 7.7676 7.7676 8.0838 8.0838 8.1876 8.1876 8.5091 8.5091 8.6152 8.6152 8.7369 8.7369 9.0121 9.0121 9.1405 9.1405 9.2790 9.2790 9.3287 9.3287 9.4945 9.4945 9.7764 9.7764 10.7394 10.7394 10.7888 10.7888 10.8257 10.8257 10.9310 10.9310 k = 0.1625 0.1625-0.0000 ( 6921 PWs) bands (ev): 1.7529 1.7529 1.7581 1.7581 1.7966 1.7966 1.7995 1.7995 2.9720 2.9720 3.4585 3.4585 3.4805 3.4805 3.5058 3.5058 3.5319 3.5319 3.5468 3.5468 3.6539 3.6539 4.5222 4.5222 7.6335 7.6335 7.8210 7.8210 8.0771 8.0771 8.1892 8.1892 8.4961 8.4961 8.5438 8.5438 8.7184 8.7184 9.0018 9.0018 9.1320 9.1320 9.2553 9.2553 9.3032 9.3032 9.4350 9.4350 9.7493 9.7493 10.7371 10.7371 10.7837 10.7837 10.8245 10.8245 10.9352 10.9352 k = 0.1500 0.1500-0.0000 ( 6921 PWs) bands (ev): 1.7535 1.7535 1.7581 1.7581 1.7984 1.7984 1.8008 1.8008 2.9293 2.9293 3.4609 3.4609 3.4796 3.4796 3.5052 3.5052 3.5348 3.5348 3.5477 3.5477 3.6599 3.6599 4.5343 4.5343 7.6789 7.6789 7.8698 7.8698 8.0701 8.0701 8.1970 8.1970 8.4753 8.4753 8.4907 8.4907 8.7013 8.7013 8.9912 8.9912 9.1236 9.1236 9.2308 9.2308 9.2781 9.2781 9.3813 9.3813 9.7232 9.7232 10.7352 10.7352 10.7790 10.7790 10.8230 10.8230 10.9370 10.9370 k = 0.1375 0.1375-0.0000 ( 6925 PWs) bands (ev): 1.7540 1.7540 1.7580 1.7580 1.8001 1.8001 1.8022 1.8022 2.8895 2.8895 3.4630 3.4630 3.4788 3.4788 3.5047 3.5047 3.5378 3.5378 3.5488 3.5488 3.6656 3.6656 4.5464 4.5464 7.7161 7.7161 7.9149 7.9149 8.0642 8.0642 8.2076 8.2076 8.4167 8.4167 8.4894 8.4894 8.6860 8.6860 8.9793 8.9793 9.1142 9.1142 9.2058 9.2058 9.2532 9.2532 9.3347 9.3347 9.6983 9.6983 10.7338 10.7338 10.7746 10.7746 10.8210 10.8210 10.9367 10.9367 k = 0.1250 0.1250-0.0000 ( 6923 PWs) bands (ev): 1.7545 1.7545 1.7579 1.7579 1.8018 1.8018 1.8035 1.8035 2.8527 2.8527 3.4648 3.4648 3.4778 3.4778 3.5043 3.5043 3.5408 3.5408 3.5500 3.5500 3.6709 3.6709 4.5582 4.5582 7.7432 7.7432 7.9572 7.9572 8.0603 8.0603 8.2152 8.2152 8.3701 8.3701 8.4955 8.4955 8.6728 8.6728 8.9652 8.9652 9.1025 9.1025 9.1803 9.1803 9.2298 9.2298 9.2961 9.2961 9.6749 9.6749 10.7326 10.7326 10.7704 10.7704 10.8187 10.8187 10.9346 10.9346 k = 0.1125 0.1125-0.0000 ( 6941 PWs) bands (ev): 1.7548 1.7548 1.7576 1.7576 1.8034 1.8034 1.8047 1.8047 2.8190 2.8190 3.4663 3.4663 3.4769 3.4769 3.5039 3.5039 3.5436 3.5436 3.5513 3.5513 3.6759 3.6759 4.5697 4.5697 7.7596 7.7596 7.9967 7.9967 8.0589 8.0589 8.2093 8.2093 8.3474 8.3474 8.5072 8.5072 8.6625 8.6625 8.9477 8.9477 9.0880 9.0880 9.1539 9.1539 9.2103 9.2103 9.2651 9.2651 9.6531 9.6531 10.7316 10.7316 10.7658 10.7658 10.8162 10.8162 10.9310 10.9310 k = 0.1000 0.1000-0.0000 ( 6929 PWs) bands (ev): 1.7552 1.7552 1.7574 1.7574 1.8049 1.8049 1.8059 1.8059 2.7886 2.7886 3.4676 3.4676 3.4759 3.4759 3.5037 3.5037 3.5464 3.5464 3.5526 3.5526 3.6805 3.6805 4.5806 4.5806 7.7666 7.7666 8.0275 8.0275 8.0647 8.0647 8.1849 8.1849 8.3539 8.3539 8.5227 8.5227 8.6555 8.6555 8.9255 8.9255 9.0714 9.0714 9.1262 9.1262 9.1966 9.1966 9.2406 9.2406 9.6332 9.6332 10.7306 10.7306 10.7608 10.7608 10.8137 10.8137 10.9262 10.9262 k = 0.0875 0.0875-0.0000 ( 6931 PWs) bands (ev): 1.7554 1.7554 1.7571 1.7571 1.8062 1.8062 1.8070 1.8070 2.7616 2.7616 3.4685 3.4685 3.4750 3.4750 3.5036 3.5036 3.5490 3.5490 3.5538 3.5538 3.6846 3.6846 4.5907 4.5907 7.7667 7.7667 8.0370 8.0370 8.0880 8.0880 8.1531 8.1531 8.3794 8.3794 8.5396 8.5396 8.6526 8.6526 8.8983 8.8983 9.0551 9.0551 9.0969 9.0969 9.1881 9.1881 9.2216 9.2216 9.6153 9.6153 10.7297 10.7297 10.7552 10.7552 10.8112 10.8112 10.9208 10.9208 k = 0.0750 0.0750-0.0000 ( 6933 PWs) bands (ev): 1.7556 1.7556 1.7569 1.7569 1.8074 1.8074 1.8080 1.8080 2.7380 2.7380 3.4693 3.4693 3.4741 3.4741 3.5036 3.5036 3.5514 3.5514 3.5549 3.5549 3.6882 3.6882 4.6000 4.6000 7.7624 7.7624 8.0357 8.0357 8.1054 8.1054 8.1346 8.1346 8.4147 8.4147 8.5557 8.5557 8.6545 8.6545 8.8668 8.8668 9.0404 9.0404 9.0662 9.0662 9.1833 9.1833 9.2071 9.2071 9.5996 9.5996 10.7287 10.7287 10.7492 10.7492 10.8089 10.8089 10.9151 10.9151 k = 0.0625 0.0625-0.0000 ( 6937 PWs) bands (ev): 1.7557 1.7557 1.7567 1.7567 1.8084 1.8084 1.8088 1.8088 2.7180 2.7180 3.4699 3.4699 3.4732 3.4732 3.5036 3.5036 3.5535 3.5535 3.5559 3.5559 3.6913 3.6913 4.6081 4.6081 7.7556 7.7556 8.0320 8.0320 8.0843 8.0843 8.1565 8.1565 8.4552 8.4552 8.5698 8.5698 8.6609 8.6609 8.8328 8.8328 9.0247 9.0247 9.0376 9.0376 9.1808 9.1808 9.1966 9.1966 9.5861 9.5861 10.7276 10.7276 10.7430 10.7430 10.8065 10.8065 10.9096 10.9096 k = 0.0500 0.0500-0.0000 ( 6951 PWs) bands (ev): 1.7558 1.7558 1.7564 1.7564 1.8093 1.8093 1.8095 1.8095 2.7015 2.7015 3.4704 3.4704 3.4725 3.4725 3.5037 3.5037 3.5552 3.5552 3.5568 3.5568 3.6939 3.6939 4.6150 4.6150 7.7480 7.7480 8.0279 8.0279 8.0610 8.0610 8.1814 8.1814 8.4978 8.4978 8.5822 8.5822 8.6701 8.6701 8.7981 8.7981 8.9963 8.9963 9.0234 9.0234 9.1798 9.1798 9.1893 9.1893 9.5749 9.5749 10.7265 10.7265 10.7369 10.7369 10.8042 10.8042 10.9045 10.9045 k = 0.0375 0.0375-0.0000 ( 6939 PWs) bands (ev): 1.7559 1.7559 1.7563 1.7563 1.8100 1.8100 1.8101 1.8101 2.6886 2.6886 3.4707 3.4707 3.4719 3.4719 3.5038 3.5038 3.5566 3.5566 3.5575 3.5575 3.6959 3.6959 4.6206 4.6206 7.7408 7.7408 8.0240 8.0240 8.0424 8.0424 8.2021 8.2021 8.5398 8.5398 8.5942 8.5942 8.6800 8.6800 8.7643 8.7643 8.9642 8.9642 9.0159 9.0159 9.1795 9.1795 9.1845 9.1845 9.5662 9.5662 10.7254 10.7254 10.7315 10.7315 10.8021 10.8021 10.9002 10.9002 k = 0.0250 0.0250-0.0000 ( 6943 PWs) bands (ev): 1.7560 1.7560 1.7561 1.7561 1.8105 1.8105 1.8105 1.8105 2.6794 2.6794 3.4709 3.4709 3.4715 3.4715 3.5039 3.5039 3.5576 3.5576 3.5580 3.5580 3.6974 3.6974 4.6246 4.6246 7.7351 7.7351 8.0210 8.0210 8.0291 8.0291 8.2174 8.2174 8.5779 8.5779 8.6061 8.6061 8.6885 8.6885 8.7332 8.7332 8.9349 8.9349 9.0110 9.0110 9.1795 9.1795 9.1816 9.1816 9.5599 9.5599 10.7244 10.7244 10.7273 10.7273 10.8005 10.8005 10.8969 10.8969 k = 0.0125 0.0125-0.0000 ( 6939 PWs) bands (ev): 1.7560 1.7560 1.7561 1.7561 1.8108 1.8108 1.8108 1.8108 2.6739 2.6739 3.4710 3.4710 3.4712 3.4712 3.5040 3.5040 3.5582 3.5582 3.5583 3.5583 3.6983 3.6983 4.6271 4.6271 7.7313 7.7313 8.0191 8.0191 8.0211 8.0211 8.2268 8.2268 8.6077 8.6077 8.6163 8.6163 8.6942 8.6942 8.7078 8.7078 8.9134 8.9134 9.0082 9.0082 9.1796 9.1796 9.1801 9.1801 9.5561 9.5561 10.7238 10.7238 10.7245 10.7245 10.7994 10.7994 10.8949 10.8949 k = 0.0000 0.0000 0.0000 ( 6931 PWs) bands (ev): 1.7560 1.7560 1.7560 1.7560 1.8109 1.8109 1.8109 1.8109 2.6720 2.6720 3.4711 3.4711 3.4711 3.4711 3.5040 3.5040 3.5584 3.5584 3.5584 3.5584 3.6986 3.6986 4.6279 4.6279 7.7300 7.7300 8.0185 8.0185 8.0185 8.0185 8.2299 8.2299 8.6206 8.6206 8.6206 8.6206 8.6963 8.6963 8.6963 8.6963 8.9053 8.9053 9.0072 9.0072 9.1797 9.1797 9.1797 9.1797 9.5548 9.5548 10.7235 10.7235 10.7235 10.7235 10.7990 10.7990 10.8943 10.8943 k = 0.0000 0.0000 0.0000 ( 6931 PWs) bands (ev): 1.7560 1.7560 1.7560 1.7560 1.8109 1.8109 1.8109 1.8109 2.6720 2.6720 3.4711 3.4711 3.4711 3.4711 3.5040 3.5040 3.5584 3.5584 3.5584 3.5584 3.6986 3.6986 4.6279 4.6279 7.7300 7.7300 8.0185 8.0185 8.0185 8.0185 8.2299 8.2299 8.6206 8.6206 8.6206 8.6206 8.6963 8.6963 8.6963 8.6963 8.9053 8.9053 9.0072 9.0072 9.1797 9.1797 9.1797 9.1797 9.5548 9.5548 10.7235 10.7235 10.7235 10.7235 10.7990 10.7990 10.8943 10.8943 k = 0.0102 0.0102 0.0102 ( 6943 PWs) bands (ev): 1.7560 1.7560 1.7561 1.7561 1.8108 1.8108 1.8108 1.8108 2.6739 2.6739 3.4711 3.4711 3.4711 3.4711 3.5040 3.5040 3.5582 3.5582 3.5583 3.5583 3.6983 3.6983 4.6271 4.6271 7.7313 7.7313 8.0190 8.0190 8.0212 8.0212 8.2268 8.2268 8.6080 8.6080 8.6160 8.6160 8.6939 8.6939 8.7081 8.7081 8.9134 8.9134 9.0082 9.0082 9.1798 9.1798 9.1800 9.1800 9.5561 9.5561 10.7238 10.7238 10.7244 10.7244 10.7994 10.7994 10.8950 10.8950 k = 0.0204 0.0204 0.0204 ( 6937 PWs) bands (ev): 1.7560 1.7560 1.7561 1.7561 1.8105 1.8105 1.8105 1.8105 2.6794 2.6794 3.4711 3.4711 3.4712 3.4712 3.5039 3.5039 3.5576 3.5576 3.5580 3.5580 3.6974 3.6974 4.6246 4.6246 7.7350 7.7350 8.0206 8.0206 8.0295 8.0295 8.2176 8.2176 8.5817 8.5817 8.6002 8.6002 8.6914 8.6914 8.7322 8.7322 8.9348 8.9348 9.0111 9.0111 9.1801 9.1801 9.1810 9.1810 9.5599 9.5599 10.7247 10.7247 10.7270 10.7270 10.8005 10.8005 10.8972 10.8972 k = 0.0306 0.0306 0.0306 ( 6934 PWs) bands (ev): 1.7560 1.7560 1.7562 1.7562 1.8100 1.8100 1.8101 1.8101 2.6886 2.6886 3.4712 3.4712 3.4714 3.4714 3.5038 3.5038 3.5567 3.5567 3.5574 3.5574 3.6959 3.6959 4.6206 4.6206 7.7407 7.7407 8.0231 8.0231 8.0435 8.0435 8.2032 8.2032 8.5517 8.5517 8.5726 8.5726 8.6938 8.6938 8.7583 8.7583 8.9640 8.9640 9.0164 9.0164 9.1809 9.1809 9.1833 9.1833 9.5661 9.5661 10.7260 10.7260 10.7308 10.7308 10.8021 10.8021 10.9010 10.9010 k = 0.0408 0.0408 0.0408 ( 6940 PWs) bands (ev): 1.7560 1.7560 1.7563 1.7563 1.8093 1.8093 1.8095 1.8095 2.7015 2.7015 3.4712 3.4712 3.4716 3.4716 3.5037 3.5037 3.5553 3.5553 3.5567 3.5567 3.6939 3.6939 4.6152 4.6152 7.7477 7.7477 8.0261 8.0261 8.0633 8.0633 8.1845 8.1845 8.5212 8.5212 8.5369 8.5369 8.7007 8.7007 8.7832 8.7832 8.9967 8.9967 9.0250 9.0250 9.1822 9.1822 9.1876 9.1876 9.5749 9.5749 10.7277 10.7277 10.7356 10.7356 10.8040 10.8040 10.9067 10.9070 k = 0.0510 0.0510 0.0510 ( 6940 PWs) bands (ev): 1.7560 1.7560 1.7564 1.7564 1.8085 1.8085 1.8087 1.8087 2.7179 2.7179 3.4713 3.4713 3.4719 3.4719 3.5036 3.5036 3.5536 3.5536 3.5557 3.5557 3.6913 3.6913 4.6084 4.6084 7.7551 7.7551 8.0292 8.0292 8.0888 8.0888 8.1627 8.1627 8.4915 8.4915 8.4973 8.4973 8.7093 8.7093 8.8053 8.8053 9.0262 9.0262 9.0414 9.0414 9.1846 9.1846 9.1947 9.1947 9.5860 9.5860 10.7296 10.7296 10.7407 10.7407 10.8059 10.8059 10.9140 10.9141 k = 0.0612 0.0612 0.0612 ( 6946 PWs) bands (ev): 1.7560 1.7560 1.7566 1.7566 1.8075 1.8075 1.8078 1.8078 2.7380 2.7380 3.4714 3.4714 3.4721 3.4721 3.5035 3.5035 3.5516 3.5516 3.5546 3.5546 3.6882 3.6882 4.6005 4.6005 7.7618 7.7618 8.0317 8.0317 8.1162 8.1162 8.1425 8.1425 8.4565 8.4565 8.4640 8.4640 8.7180 8.7180 8.8238 8.8238 9.0444 9.0444 9.0730 9.0730 9.1884 9.1884 9.2056 9.2056 9.5995 9.5995 10.7318 10.7318 10.7458 10.7458 10.8077 10.8077 10.9232 10.9232 k = 0.0714 0.0714 0.0714 ( 6958 PWs) bands (ev): 1.7559 1.7559 1.7567 1.7567 1.8063 1.8063 1.8067 1.8067 2.7616 2.7616 3.4714 3.4714 3.4723 3.4723 3.5034 3.5034 3.5494 3.5494 3.5533 3.5533 3.6845 3.6845 4.5917 4.5917 7.7668 7.7668 8.0326 8.0326 8.1049 8.1049 8.1646 8.1646 8.4169 8.4169 8.4396 8.4396 8.7256 8.7256 8.8380 8.8380 9.0617 9.0617 9.1081 9.1081 9.1946 9.1946 9.2211 9.2211 9.6152 9.6152 10.7343 10.7343 10.7507 10.7507 10.8093 10.8093 10.9339 10.9339 k = 0.0816 0.0816 0.0816 ( 6940 PWs) bands (ev): 1.7559 1.7559 1.7569 1.7569 1.8050 1.8050 1.8055 1.8055 2.7886 2.7886 3.4714 3.4714 3.4724 3.4724 3.5033 3.5033 3.5469 3.5469 3.5518 3.5518 3.6803 3.6803 4.5822 4.5822 7.7692 7.7692 8.0310 8.0310 8.0756 8.0756 8.2081 8.2081 8.3805 8.3805 8.4195 8.4195 8.7316 8.7316 8.8479 8.8479 9.0806 9.0806 9.1427 9.1427 9.2047 9.2047 9.2416 9.2416 9.6330 9.6330 10.7372 10.7372 10.7551 10.7551 10.8107 10.8107 10.9457 10.9457 k = 0.0918 0.0918 0.0918 ( 6922 PWs) bands (ev): 1.7558 1.7558 1.7570 1.7570 1.8035 1.8035 1.8041 1.8041 2.8191 2.8191 3.4714 3.4714 3.4724 3.4724 3.5033 3.5033 3.5444 3.5444 3.5503 3.5503 3.6756 3.6756 4.5722 4.5722 7.7682 7.7682 8.0259 8.0259 8.0424 8.0424 8.2575 8.2575 8.3500 8.3500 8.4048 8.4048 8.7360 8.7360 8.8538 8.8538 9.1001 9.1001 9.1750 9.1750 9.2213 9.2213 9.2669 9.2669 9.6528 9.6528 10.7406 10.7406 10.7592 10.7592 10.8119 10.8119 10.9578 10.9578 k = 0.1020 0.1020 0.1020 ( 6919 PWs) bands (ev): 1.7557 1.7557 1.7572 1.7572 1.8018 1.8018 1.8026 1.8026 2.8528 2.8528 3.4713 3.4713 3.4723 3.4723 3.5033 3.5033 3.5418 3.5418 3.5486 3.5486 3.6705 3.6705 4.5619 4.5619 7.7631 7.7631 8.0055 8.0055 8.0164 8.0164 8.3032 8.3032 8.3353 8.3353 8.3964 8.3964 8.7392 8.7392 8.8565 8.8565 9.1186 9.1186 9.2042 9.2042 9.2465 9.2465 9.2969 9.2969 9.6745 9.6745 10.7448 10.7448 10.7632 10.7632 10.8133 10.8133 10.9698 10.9698 k = 0.1122 0.1122 0.1122 ( 6913 PWs) bands (ev): 1.7556 1.7556 1.7572 1.7572 1.8000 1.8000 1.8010 1.8010 2.8897 2.8897 3.4710 3.4710 3.4719 3.4719 3.5033 3.5033 3.5393 3.5393 3.5469 3.5469 3.6649 3.6649 4.5515 4.5515 7.7538 7.7538 7.9649 7.9649 8.0023 8.0023 8.3007 8.3007 8.3811 8.3811 8.3945 8.3945 8.7419 8.7419 8.8568 8.8568 9.1348 9.1348 9.2327 9.2327 9.2787 9.2787 9.3308 9.3308 9.6980 9.6980 10.7499 10.7499 10.7672 10.7672 10.8150 10.8150 10.9809 10.9809 k = 0.1224 0.1224 0.1224 ( 6913 PWs) bands (ev): 1.7555 1.7555 1.7573 1.7573 1.7982 1.7982 1.7993 1.7993 2.9297 2.9297 3.4707 3.4707 3.4713 3.4713 3.5032 3.5032 3.5370 3.5370 3.5451 3.5451 3.6589 3.6589 4.5413 4.5413 7.7404 7.7404 7.9209 7.9209 7.9838 7.9838 8.2919 8.2919 8.3989 8.3989 8.4446 8.4446 8.7446 8.7446 8.8559 8.8559 9.1487 9.1487 9.2634 9.2634 9.3149 9.3149 9.3682 9.3682 9.7231 9.7231 10.7562 10.7562 10.7715 10.7715 10.8172 10.8172 10.9904 10.9904 k = 0.1327 0.1327 0.1327 ( 6919 PWs) bands (ev): 1.7553 1.7553 1.7572 1.7572 1.7962 1.7962 1.7975 1.7975 2.9726 2.9726 3.4703 3.4703 3.4704 3.4704 3.5030 3.5030 3.5351 3.5351 3.5433 3.5433 3.6525 3.6525 4.5315 4.5315 7.7231 7.7231 7.8743 7.8743 7.9617 7.9617 8.2888 8.2888 8.4087 8.4087 8.5123 8.5123 8.7482 8.7482 8.8544 8.8544 9.1612 9.1612 9.2966 9.2966 9.3535 9.3535 9.4085 9.4085 9.7496 9.7496 10.7638 10.7638 10.7763 10.7763 10.8201 10.8201 10.9978 10.9978 k = 0.1429 0.1429 0.1429 ( 6910 PWs) bands (ev): 1.7552 1.7552 1.7572 1.7572 1.7941 1.7941 1.7956 1.7956 3.0182 3.0182 3.4693 3.4693 3.4697 3.4697 3.5025 3.5025 3.5340 3.5340 3.5415 3.5415 3.6458 3.6458 4.5221 4.5221 7.7023 7.7023 7.8264 7.8264 7.9369 7.9369 8.2908 8.2908 8.4229 8.4229 8.5821 8.5821 8.7533 8.7533 8.8533 8.8533 9.1736 9.1736 9.3313 9.3313 9.3943 9.3943 9.4513 9.4513 9.7774 9.7774 10.7729 10.7729 10.7819 10.7819 10.8240 10.8240 11.0026 11.0026 k = 0.1531 0.1531 0.1531 ( 6916 PWs) bands (ev): 1.7549 1.7549 1.7570 1.7570 1.7919 1.7919 1.7936 1.7936 3.0662 3.0662 3.4680 3.4680 3.4689 3.4689 3.5015 3.5015 3.5337 3.5337 3.5398 3.5398 3.6388 3.6388 4.5134 4.5134 7.6780 7.6780 7.7785 7.7785 7.9102 7.9102 8.2969 8.2969 8.4403 8.4403 8.6524 8.6524 8.7609 8.7609 8.8532 8.8532 9.1870 9.1870 9.3666 9.3666 9.4372 9.4372 9.4963 9.4963 9.8065 9.8065 10.7835 10.7835 10.7884 10.7884 10.8291 10.8291 11.0043 11.0043 k = 0.1633 0.1633 0.1633 ( 6916 PWs) bands (ev): 1.7547 1.7547 1.7568 1.7568 1.7897 1.7897 1.7916 1.7916 3.1164 3.1164 3.4664 3.4664 3.4680 3.4680 3.5002 3.5002 3.5346 3.5346 3.5381 3.5381 3.6315 3.6315 4.5055 4.5055 7.6497 7.6497 7.7328 7.7328 7.8825 7.8825 8.3058 8.3058 8.4600 8.4600 8.7199 8.7199 8.7735 8.7735 8.8548 8.8548 9.2022 9.2022 9.4016 9.4016 9.4825 9.4825 9.5430 9.5430 9.8368 9.8368 10.7957 10.7957 10.7959 10.7959 10.8358 10.8358 11.0025 11.0025 k = 0.1735 0.1735 0.1735 ( 6916 PWs) bands (ev): 1.7544 1.7544 1.7565 1.7565 1.7874 1.7874 1.7895 1.7895 3.1682 3.1682 3.4646 3.4646 3.4669 3.4669 3.4985 3.4985 3.5365 3.5365 3.5369 3.5369 3.6240 3.6240 4.4986 4.4986 7.6161 7.6161 7.6916 7.6916 7.8546 7.8546 8.3164 8.3164 8.4809 8.4809 8.7681 8.7681 8.8061 8.8061 8.8587 8.8587 9.2203 9.2203 9.4358 9.4358 9.5300 9.5300 9.5914 9.5914 9.8684 9.8684 10.8047 10.8047 10.8092 10.8092 10.8444 10.8444 10.9971 10.9971 k = 0.1837 0.1837 0.1837 ( 6923 PWs) bands (ev): 1.7540 1.7540 1.7561 1.7561 1.7851 1.7851 1.7875 1.7875 3.2210 3.2210 3.4626 3.4626 3.4656 3.4656 3.4966 3.4966 3.5350 3.5350 3.5409 3.5409 3.6163 3.6163 4.4926 4.4926 7.5768 7.5768 7.6567 7.6567 7.8268 7.8268 8.3279 8.3279 8.5020 8.5020 8.7901 8.7901 8.8641 8.8641 8.8655 8.8655 9.2423 9.2423 9.4691 9.4691 9.5795 9.5795 9.6412 9.6412 9.9013 9.9013 10.8148 10.8148 10.8235 10.8235 10.8553 10.8553 10.9881 10.9881 k = 0.1939 0.1939 0.1939 ( 6917 PWs) bands (ev): 1.7536 1.7536 1.7556 1.7556 1.7828 1.7828 1.7853 1.7853 3.2737 3.2737 3.4605 3.4605 3.4641 3.4641 3.4945 3.4945 3.5336 3.5336 3.5474 3.5474 3.6084 3.6084 4.4878 4.4878 7.5333 7.5333 7.6272 7.6272 7.7998 7.7998 8.3396 8.3396 8.5227 8.5227 8.8102 8.8102 8.8758 8.8758 8.9214 8.9214 9.2691 9.2691 9.5014 9.5014 9.6310 9.6310 9.6923 9.6923 9.9360 9.9360 10.8261 10.8261 10.8381 10.8381 10.8689 10.8689 10.9759 10.9759 k = 0.2041 0.2041 0.2041 ( 6917 PWs) bands (ev): 1.7531 1.7531 1.7550 1.7550 1.7805 1.7805 1.7832 1.7832 3.3246 3.3246 3.4583 3.4583 3.4624 3.4624 3.4926 3.4926 3.5322 3.5322 3.5576 3.5576 3.6006 3.6006 4.4840 4.4840 7.4881 7.4881 7.6015 7.6015 7.7738 7.7738 8.3510 8.3510 8.5420 8.5420 8.8327 8.8327 8.8899 8.8899 8.9721 8.9721 9.3007 9.3007 9.5327 9.5327 9.6840 9.6840 9.7444 9.7444 9.9729 9.9729 10.8384 10.8384 10.8525 10.8525 10.8839 10.8839 10.9623 10.9623 k = 0.2143 0.2143 0.2143 ( 6923 PWs) bands (ev): 1.7525 1.7525 1.7543 1.7543 1.7782 1.7782 1.7811 1.7811 3.3707 3.3707 3.4559 3.4559 3.4606 3.4606 3.4910 3.4910 3.5310 3.5310 3.5734 3.5734 3.5934 3.5934 4.4815 4.4815 7.4431 7.4431 7.5785 7.5785 7.7492 7.7492 8.3618 8.3618 8.5596 8.5596 8.8582 8.8582 8.9081 8.9081 9.0149 9.0149 9.3363 9.3363 9.5631 9.5631 9.7384 9.7384 9.7974 9.7974 10.0128 10.0128 10.8513 10.8513 10.8663 10.8663 10.8942 10.8942 10.9535 10.9535 k = 0.2245 0.2245 0.2245 ( 6929 PWs) bands (ev): 1.7519 1.7519 1.7535 1.7535 1.7760 1.7760 1.7790 1.7790 3.4081 3.4081 3.4536 3.4536 3.4587 3.4587 3.4900 3.4900 3.5298 3.5298 3.5822 3.5822 3.6029 3.6029 4.4802 4.4802 7.3995 7.3995 7.5576 7.5576 7.7262 7.7262 8.3719 8.3719 8.5751 8.5751 8.8867 8.8867 8.9303 8.9303 9.0504 9.0504 9.3733 9.3733 9.5925 9.5925 9.7939 9.7939 9.8511 9.8511 10.0566 10.0566 10.8631 10.8631 10.8738 10.8738 10.8936 10.8936 10.9619 10.9619 k = 0.2347 0.2347 0.2347 ( 6917 PWs) bands (ev): 1.7512 1.7512 1.7527 1.7527 1.7738 1.7738 1.7769 1.7769 3.4339 3.4339 3.4512 3.4512 3.4567 3.4567 3.4898 3.4898 3.5286 3.5286 3.5751 3.5751 3.6402 3.6402 4.4801 4.4801 7.3578 7.3578 7.5387 7.5387 7.7051 7.7051 8.3812 8.3812 8.5884 8.5884 8.9178 8.9178 8.9565 8.9565 9.0799 9.0799 9.4086 9.4086 9.6211 9.6211 9.8501 9.8501 9.9054 9.9054 10.1050 10.1050 10.8559 10.8559 10.8685 10.8685 10.9042 10.9042 10.9493 10.9494 k = 0.2449 0.2449 0.2449 ( 6917 PWs) bands (ev): 1.7504 1.7504 1.7518 1.7518 1.7717 1.7717 1.7748 1.7748 3.4486 3.4486 3.4491 3.4491 3.4546 3.4546 3.4908 3.4908 3.5274 3.5274 3.5672 3.5672 3.6891 3.6891 4.4812 4.4812 7.3188 7.3188 7.5219 7.5219 7.6860 7.6860 8.3897 8.3897 8.5995 8.5995 8.9513 8.9513 8.9863 8.9863 9.1051 9.1051 9.4390 9.4390 9.6490 9.6490 9.9068 9.9068 9.9598 9.9598 10.1590 10.1590 10.8257 10.8257 10.8577 10.8577 10.9213 10.9213 10.9465 10.9465 k = 0.2551 0.2551 0.2551 ( 6923 PWs) bands (ev): 1.7495 1.7495 1.7508 1.7508 1.7697 1.7697 1.7728 1.7728 3.4468 3.4468 3.4526 3.4526 3.4558 3.4558 3.4927 3.4927 3.5263 3.5263 3.5593 3.5593 3.7454 3.7454 4.4836 4.4836 7.2828 7.2828 7.5070 7.5070 7.6692 7.6692 8.3973 8.3973 8.6086 8.6086 8.9868 8.9868 9.0191 9.0191 9.1276 9.1276 9.4618 9.4618 9.6762 9.6762 9.9635 9.9635 10.0141 10.0141 10.2187 10.2187 10.7908 10.7908 10.8302 10.8302 10.9405 10.9405 10.9588 10.9588 k = 0.2653 0.2653 0.2653 ( 6920 PWs) bands (ev): 1.7485 1.7485 1.7497 1.7497 1.7678 1.7678 1.7708 1.7708 3.4447 3.4447 3.4505 3.4505 3.4584 3.4584 3.4949 3.4949 3.5251 3.5251 3.5515 3.5515 3.8063 3.8063 4.4870 4.4870 7.2503 7.2503 7.4942 7.4942 7.6547 7.6547 8.4039 8.4039 8.6159 8.6159 9.0240 9.0240 9.0545 9.0545 9.1484 9.1484 9.4755 9.4755 9.7028 9.7028 10.0195 10.0195 10.0677 10.0677 10.2839 10.2839 10.7538 10.7538 10.7942 10.7942 10.9615 10.9615 10.9789 10.9789 k = 0.2755 0.2755 0.2755 ( 6929 PWs) bands (ev): 1.7474 1.7474 1.7486 1.7486 1.7660 1.7660 1.7689 1.7689 3.4429 3.4429 3.4485 3.4485 3.4587 3.4587 3.4968 3.4968 3.5238 3.5238 3.5438 3.5438 3.8695 3.8695 4.4917 4.4917 7.2216 7.2216 7.4836 7.4836 7.6427 7.6427 8.4094 8.4094 8.6213 8.6213 9.0624 9.0624 9.0919 9.0919 9.1684 9.1684 9.4793 9.4793 9.7288 9.7288 10.0739 10.0739 10.1199 10.1199 10.3536 10.3536 10.7165 10.7165 10.7544 10.7544 10.9840 10.9840 11.0029 11.0029 k = 0.2857 0.2857 0.2857 ( 6917 PWs) bands (ev): 1.7463 1.7463 1.7474 1.7474 1.7643 1.7643 1.7670 1.7670 3.4412 3.4412 3.4466 3.4466 3.4578 3.4578 3.4982 3.4982 3.5224 3.5224 3.5363 3.5363 3.9338 3.9338 4.4973 4.4973 7.1972 7.1972 7.4753 7.4753 7.6334 7.6334 8.4138 8.4138 8.6250 8.6250 9.1017 9.1017 9.1310 9.1310 9.1882 9.1882 9.4731 9.4731 9.7542 9.7542 10.1252 10.1252 10.1694 10.1694 10.4259 10.4259 10.6821 10.6821 10.7138 10.7138 11.0080 11.0080 11.0296 11.0296 k = 0.2959 0.2959 0.2959 ( 6917 PWs) bands (ev): 1.7452 1.7452 1.7462 1.7462 1.7627 1.7627 1.7652 1.7652 3.4398 3.4398 3.4448 3.4448 3.4563 3.4563 3.4990 3.4990 3.5210 3.5210 3.5290 3.5290 3.9983 3.9983 4.5040 4.5040 7.1773 7.1773 7.4693 7.4693 7.6267 7.6267 8.4168 8.4168 8.6270 8.6270 9.1415 9.1415 9.1713 9.1713 9.2084 9.2084 9.4575 9.4575 9.7792 9.7792 10.1709 10.1709 10.2143 10.2143 10.4964 10.4964 10.6567 10.6567 10.6752 10.6752 11.0336 11.0336 11.0583 11.0583 k = 0.3061 0.3061 0.3061 ( 6923 PWs) bands (ev): 1.7440 1.7440 1.7451 1.7451 1.7611 1.7611 1.7634 1.7634 3.4386 3.4386 3.4432 3.4432 3.4545 3.4545 3.4994 3.4994 3.5193 3.5193 3.5219 3.5219 4.0621 4.0621 4.5116 4.5116 7.1623 7.1623 7.4658 7.4658 7.6229 7.6229 8.4182 8.4182 8.6270 8.6270 9.1813 9.1813 9.2125 9.2125 9.2294 9.2294 9.4331 9.4331 9.8036 9.8036 10.2072 10.2072 10.2511 10.2511 10.5509 10.5509 10.6430 10.6430 10.6577 10.6577 11.0605 11.0605 11.0886 11.0886 k = 0.3163 0.3163 0.3163 ( 6920 PWs) bands (ev): 1.7428 1.7428 1.7439 1.7439 1.7597 1.7597 1.7617 1.7617 3.4377 3.4377 3.4417 3.4417 3.4524 3.4524 3.4994 3.4994 3.5152 3.5152 3.5176 3.5176 4.1247 4.1247 4.5200 4.5200 7.1526 7.1526 7.4648 7.4648 7.6220 7.6220 8.4177 8.4177 8.6250 8.6250 9.2198 9.2198 9.2519 9.2519 9.2542 9.2542 9.4011 9.4011 9.8274 9.8274 10.2290 10.2290 10.2749 10.2749 10.5734 10.5734 10.6226 10.6226 10.7054 10.7054 11.0888 11.0888 11.1204 11.1204 k = 0.3265 0.3265 0.3265 ( 6932 PWs) bands (ev): 1.7417 1.7417 1.7427 1.7427 1.7582 1.7582 1.7600 1.7600 3.4370 3.4370 3.4405 3.4405 3.4503 3.4503 3.4989 3.4989 3.5086 3.5086 3.5157 3.5157 4.1855 4.1855 4.5292 4.5292 7.1484 7.1484 7.4664 7.4664 7.6240 7.6240 8.4150 8.4150 8.6207 8.6207 9.2539 9.2539 9.2764 9.2764 9.2960 9.2960 9.3647 9.3647 9.8504 9.8504 10.2329 10.2329 10.2807 10.2807 10.5902 10.5902 10.6198 10.6198 10.7767 10.7767 11.1185 11.1185 11.1534 11.1534 k = 0.3367 0.3367 0.3367 ( 6941 PWs) bands (ev): 1.7406 1.7406 1.7417 1.7417 1.7569 1.7569 1.7583 1.7583 3.4365 3.4365 3.4395 3.4395 3.4481 3.4481 3.4981 3.4981 3.5025 3.5025 3.5136 3.5136 4.2440 4.2440 4.5390 4.5390 7.1500 7.1500 7.4706 7.4706 7.6290 7.6290 8.4097 8.4097 8.6138 8.6138 9.2718 9.2718 9.2976 9.2976 9.3378 9.3378 9.3418 9.3418 9.8725 9.8725 10.2198 10.2198 10.2678 10.2678 10.6182 10.6182 10.6359 10.6359 10.8529 10.8529 11.1494 11.1494 11.1874 11.1874 k = 0.3469 0.3469 0.3469 ( 6926 PWs) bands (ev): 1.7396 1.7396 1.7406 1.7406 1.7555 1.7555 1.7567 1.7567 3.4362 3.4362 3.4388 3.4388 3.4460 3.4460 3.4960 3.4960 3.4975 3.4975 3.5113 3.5113 4.2996 4.2996 4.5494 4.5494 7.1577 7.1577 7.4775 7.4775 7.6371 7.6371 8.4016 8.4016 8.6040 8.6040 9.2390 9.2390 9.3187 9.3187 9.3642 9.3642 9.3792 9.3792 9.8934 9.8934 10.1950 10.1950 10.2411 10.2411 10.6567 10.6567 10.6666 10.6666 10.9289 10.9289 11.1816 11.1816 11.2222 11.2222 k = 0.3571 0.3571 0.3571 ( 6923 PWs) bands (ev): 1.7386 1.7386 1.7397 1.7397 1.7542 1.7542 1.7552 1.7552 3.4361 3.4361 3.4383 3.4383 3.4441 3.4441 3.4906 3.4906 3.4959 3.4959 3.5089 3.5089 4.3520 4.3520 4.5602 4.5602 7.1718 7.1718 7.4871 7.4871 7.6482 7.6482 8.3905 8.3905 8.5911 8.5911 9.1827 9.1827 9.3445 9.3445 9.4006 9.4006 9.4200 9.4200 9.9127 9.9127 10.1640 10.1640 10.2065 10.2065 10.7020 10.7020 10.7065 10.7065 11.0023 11.0023 11.2152 11.2152 11.2575 11.2575 k = 0.3673 0.3673 0.3673 ( 6932 PWs) bands (ev): 1.7378 1.7378 1.7388 1.7388 1.7529 1.7529 1.7536 1.7536 3.4360 3.4360 3.4382 3.4382 3.4425 3.4425 3.4852 3.4852 3.4943 3.4943 3.5062 3.5062 4.4009 4.4009 4.5714 4.5714 7.1922 7.1922 7.4995 7.4995 7.6624 7.6624 8.3759 8.3759 8.5748 8.5748 9.1182 9.1182 9.3722 9.3722 9.4388 9.4388 9.4599 9.4599 9.9300 9.9300 10.1305 10.1305 10.1688 10.1688 10.7508 10.7508 10.7515 10.7515 11.0718 11.0718 11.2500 11.2500 11.2931 11.2931 k = 0.3776 0.3776 0.3776 ( 6932 PWs) bands (ev): 1.7371 1.7371 1.7380 1.7380 1.7516 1.7516 1.7521 1.7521 3.4358 3.4358 3.4383 3.4383 3.4415 3.4415 3.4801 3.4801 3.4925 3.4925 3.5034 3.5034 4.4459 4.4459 4.5827 4.5827 7.2191 7.2191 7.5145 7.5145 7.6796 7.6796 8.3580 8.3580 8.5549 8.5549 9.0482 9.0482 9.4013 9.4013 9.4770 9.4770 9.4987 9.4987 9.9448 9.9448 10.0971 10.0971 10.1306 10.1306 10.7994 10.7994 10.8011 10.8011 11.1362 11.1362 11.2856 11.2856 11.3288 11.3288 k = 0.3878 0.3878 0.3878 ( 6926 PWs) bands (ev): 1.7365 1.7365 1.7374 1.7374 1.7504 1.7504 1.7507 1.7507 3.4351 3.4351 3.4388 3.4388 3.4413 3.4413 3.4752 3.4752 3.4905 3.4905 3.5004 3.5004 4.4869 4.4869 4.5941 4.5941 7.2524 7.2524 7.5322 7.5322 7.6999 7.6999 8.3365 8.3365 8.5314 8.5314 8.9738 8.9738 9.4319 9.4319 9.5144 9.5144 9.5360 9.5360 9.9562 9.9562 10.0654 10.0654 10.0937 10.0937 10.8489 10.8489 10.8519 10.8519 11.1947 11.1947 11.3194 11.3194 11.3404 11.3405 k = 0.3980 0.3980 0.3980 ( 6920 PWs) bands (ev): 1.7360 1.7360 1.7368 1.7368 1.7491 1.7491 1.7493 1.7493 3.4342 3.4342 3.4395 3.4395 3.4418 3.4418 3.4706 3.4706 3.4883 3.4883 3.4973 3.4973 4.5236 4.5236 4.6054 4.6054 7.2920 7.2920 7.5526 7.5526 7.7231 7.7231 8.3117 8.3117 8.5041 8.5041 8.8959 8.8959 9.4639 9.4639 9.5508 9.5508 9.5717 9.5717 9.9634 9.9634 10.0367 10.0367 10.0590 10.0590 10.8994 10.8994 10.9023 10.9023 11.2465 11.2465 11.3347 11.3347 11.3655 11.3655 k = 0.4082 0.4082 0.4082 ( 6914 PWs) bands (ev): 1.7356 1.7356 1.7364 1.7364 1.7479 1.7479 1.7479 1.7479 3.4332 3.4332 3.4406 3.4406 3.4428 3.4428 3.4662 3.4662 3.4860 3.4860 3.4940 3.4940 4.5560 4.5560 4.6165 4.6165 7.3376 7.3376 7.5755 7.5755 7.7493 7.7493 8.2836 8.2836 8.4732 8.4732 8.8149 8.8149 9.4973 9.4973 9.5858 9.5858 9.6056 9.6056 9.9646 9.9646 10.0126 10.0126 10.0269 10.0269 10.9507 10.9507 10.9521 10.9521 11.2914 11.2914 11.3393 11.3393 11.4003 11.4003 k = 0.4184 0.4184 0.4184 ( 6914 PWs) bands (ev): 1.7354 1.7354 1.7361 1.7361 1.7466 1.7466 1.7466 1.7466 3.4324 3.4324 3.4420 3.4420 3.4442 3.4442 3.4620 3.4620 3.4836 3.4836 3.4906 3.4906 4.5843 4.5843 4.6272 4.6272 7.3889 7.3889 7.6007 7.6007 7.7783 7.7783 8.2528 8.2528 8.4389 8.4389 8.7316 8.7316 9.5318 9.5318 9.6191 9.6191 9.6376 9.6376 9.9573 9.9573 9.9952 9.9952 9.9977 9.9977 11.0014 11.0014 11.0027 11.0027 11.3253 11.3253 11.3482 11.3482 11.4336 11.4336 k = 0.4286 0.4286 0.4286 ( 6911 PWs) bands (ev): 1.7353 1.7353 1.7360 1.7360 1.7453 1.7453 1.7454 1.7454 3.4319 3.4319 3.4436 3.4436 3.4457 3.4457 3.4581 3.4581 3.4811 3.4811 3.4871 3.4871 4.6083 4.6083 4.6374 4.6374 7.4453 7.4453 7.6282 7.6282 7.8100 7.8100 8.2197 8.2197 8.4016 8.4016 8.6464 8.6464 9.5675 9.5675 9.6507 9.6507 9.6677 9.6677 9.9423 9.9423 9.9711 9.9711 9.9833 9.9833 11.0503 11.0503 11.0556 11.0556 11.3388 11.3388 11.3728 11.3728 11.4632 11.4632 k = 0.4388 0.4388 0.4388 ( 6899 PWs) bands (ev): 1.7354 1.7354 1.7359 1.7359 1.7441 1.7441 1.7442 1.7442 3.4316 3.4316 3.4456 3.4456 3.4474 3.4474 3.4546 3.4546 3.4785 3.4785 3.4836 3.4836 4.6284 4.6284 4.6468 4.6468 7.5062 7.5062 7.6577 7.6577 7.8443 7.8443 8.1851 8.1851 8.3615 8.3615 8.5602 8.5602 9.6041 9.6041 9.6804 9.6804 9.6957 9.6957 9.9245 9.9245 9.9471 9.9471 9.9713 9.9713 11.0992 11.0992 11.1095 11.1095 11.3463 11.3463 11.3990 11.3990 11.4876 11.4876 k = 0.4490 0.4490 0.4490 ( 6905 PWs) bands (ev): 1.7356 1.7356 1.7360 1.7360 1.7429 1.7429 1.7431 1.7431 3.4317 3.4317 3.4478 3.4478 3.4485 3.4485 3.4521 3.4521 3.4758 3.4758 3.4800 3.4800 4.6447 4.6447 4.6554 4.6554 7.5705 7.5705 7.6888 7.6888 7.8810 7.8810 8.1499 8.1499 8.3193 8.3193 8.4735 8.4735 9.6413 9.6413 9.7081 9.7081 9.7218 9.7218 9.9067 9.9067 9.9250 9.9250 9.9563 9.9563 11.1482 11.1482 11.1645 11.1645 11.3550 11.3550 11.4191 11.4191 11.5058 11.5058 k = 0.4592 0.4592 0.4592 ( 6881 PWs) bands (ev): 1.7359 1.7359 1.7362 1.7362 1.7418 1.7418 1.7420 1.7420 3.4321 3.4321 3.4468 3.4468 3.4503 3.4503 3.4527 3.4527 3.4731 3.4731 3.4764 3.4764 4.6574 4.6574 4.6629 4.6629 7.6366 7.6366 7.7208 7.7208 7.9200 7.9200 8.1157 8.1157 8.2754 8.2754 8.3874 8.3874 9.6788 9.6788 9.7338 9.7338 9.7461 9.7461 9.8893 9.8893 9.9046 9.9046 9.9372 9.9372 11.1976 11.1976 11.2209 11.2209 11.3656 11.3656 11.4318 11.4318 11.5157 11.5157 k = 0.4694 0.4694 0.4694 ( 6881 PWs) bands (ev): 1.7363 1.7363 1.7366 1.7366 1.7408 1.7408 1.7410 1.7410 3.4328 3.4328 3.4441 3.4441 3.4530 3.4530 3.4548 3.4548 3.4704 3.4704 3.4727 3.4727 4.6668 4.6668 4.6692 4.6692 7.7018 7.7018 7.7529 7.7529 7.9609 7.9609 8.0853 8.0853 8.2302 8.2302 8.3030 8.3030 9.7163 9.7163 9.7576 9.7576 9.7688 9.7688 9.8724 9.8724 9.8853 9.8853 9.9142 9.9142 11.2471 11.2471 11.2783 11.2783 11.3777 11.3777 11.4371 11.4371 11.5143 11.5143 k = 0.4796 0.4796 0.4796 ( 6872 PWs) bands (ev): 1.7368 1.7368 1.7370 1.7370 1.7399 1.7399 1.7400 1.7400 3.4339 3.4339 3.4415 3.4415 3.4559 3.4559 3.4572 3.4572 3.4676 3.4676 3.4692 3.4692 4.6732 4.6732 4.6739 4.6739 7.7603 7.7603 7.7835 7.7835 8.0035 8.0035 8.0642 8.0642 8.1844 8.1844 8.2225 8.2225 9.7532 9.7532 9.7795 9.7795 9.7901 9.7901 9.8555 9.8555 9.8666 9.8666 9.8876 9.8876 11.2959 11.2959 11.3364 11.3364 11.3896 11.3896 11.4365 11.4365 11.4993 11.4993 k = 0.4898 0.4898 0.4898 ( 6872 PWs) bands (ev): 1.7375 1.7375 1.7376 1.7376 1.7390 1.7390 1.7391 1.7391 3.4353 3.4353 3.4392 3.4392 3.4590 3.4590 3.4597 3.4597 3.4649 3.4649 3.4657 3.4657 4.6768 4.6768 4.6769 4.6769 7.8014 7.8014 7.8087 7.8087 8.0475 8.0475 8.0630 8.0630 8.1384 8.1384 8.1497 8.1497 9.7888 9.7888 9.7997 9.7997 9.8102 9.8102 9.8386 9.8386 9.8481 9.8481 9.8580 9.8580 11.3415 11.3415 11.3940 11.3940 11.3943 11.3943 11.4364 11.4364 11.4740 11.4740 k = 0.5000 0.5000 0.5000 ( 6872 PWs) bands (ev): 1.7382 1.7382 1.7382 1.7382 1.7382 1.7382 1.7382 1.7382 3.4371 3.4371 3.4371 3.4371 3.4623 3.4623 3.4623 3.4623 3.4623 3.4623 3.4623 3.4623 4.6780 4.6780 4.6780 4.6780 7.8176 7.8176 7.8176 7.8176 8.0926 8.0926 8.0926 8.0926 8.0926 8.0926 8.0926 8.0926 9.8147 9.8147 9.8147 9.8147 9.8294 9.8294 9.8294 9.8294 9.8294 9.8294 9.8294 9.8294 11.3778 11.3778 11.3778 11.3778 11.4491 11.4491 11.4491 11.4491 11.4491 11.4491 k = 0.5000 0.5000 0.5000 ( 6872 PWs) bands (ev): 1.7382 1.7382 1.7382 1.7382 1.7382 1.7382 1.7382 1.7382 3.4371 3.4371 3.4371 3.4371 3.4623 3.4623 3.4623 3.4623 3.4623 3.4623 3.4623 3.4623 4.6780 4.6780 4.6780 4.6780 7.8176 7.8176 7.8176 7.8176 8.0926 8.0926 8.0926 8.0926 8.0926 8.0926 8.0926 8.0926 9.8147 9.8147 9.8147 9.8147 9.8294 9.8294 9.8294 9.8294 9.8294 9.8294 9.8294 9.8294 11.3778 11.3778 11.3778 11.3778 11.4491 11.4491 11.4491 11.4491 11.4491 11.4491 k = 0.4875 0.5000 0.4875 ( 6872 PWs) bands (ev): 1.7374 1.7374 1.7376 1.7376 1.7389 1.7389 1.7392 1.7392 3.4353 3.4353 3.4392 3.4392 3.4586 3.4586 3.4602 3.4602 3.4646 3.4646 3.4659 3.4659 4.6768 4.6768 4.6769 4.6769 7.8017 7.8017 7.8084 7.8084 8.0537 8.0537 8.0562 8.0562 8.1428 8.1428 8.1460 8.1460 9.7923 9.7923 9.7925 9.7925 9.8224 9.8224 9.8257 9.8257 9.8533 9.8533 9.8574 9.8574 11.3413 11.3413 11.3881 11.3881 11.4020 11.4020 11.4346 11.4346 11.4728 11.4728 k = 0.4750 0.5000 0.4750 ( 6872 PWs) bands (ev): 1.7367 1.7367 1.7371 1.7371 1.7397 1.7397 1.7402 1.7402 3.4339 3.4339 3.4415 3.4415 3.4550 3.4550 3.4583 3.4583 3.4671 3.4671 3.4695 3.4695 4.6734 4.6734 4.6737 4.6737 7.7653 7.7653 7.7759 7.7759 8.0315 8.0315 8.0342 8.0342 8.2028 8.2028 8.2087 8.2087 9.7601 9.7601 9.7625 9.7625 9.8187 9.8187 9.8245 9.8245 9.8799 9.8799 9.8869 9.8869 11.2949 11.2949 11.3330 11.3330 11.4031 11.4031 11.4245 11.4245 11.4993 11.4993 k = 0.4625 0.5000 0.4625 ( 6888 PWs) bands (ev): 1.7361 1.7361 1.7367 1.7367 1.7405 1.7405 1.7413 1.7413 3.4328 3.4328 3.4441 3.4441 3.4514 3.4514 3.4567 3.4567 3.4697 3.4697 3.4730 3.4730 4.6678 4.6678 4.6682 4.6682 7.7160 7.7160 7.7276 7.7276 8.0224 8.0224 8.0232 8.0232 8.2687 8.2687 8.2763 8.2763 9.7267 9.7267 9.7311 9.7311 9.8136 9.8136 9.8221 9.8221 9.9054 9.9054 9.9153 9.9153 11.2446 11.2446 11.2739 11.2739 11.4002 11.4002 11.4149 11.4149 11.5182 11.5182 k = 0.4500 0.5000 0.4500 ( 6894 PWs) bands (ev): 1.7357 1.7357 1.7363 1.7363 1.7414 1.7414 1.7426 1.7426 3.4320 3.4320 3.4463 3.4463 3.4487 3.4487 3.4553 3.4553 3.4726 3.4726 3.4765 3.4765 4.6601 4.6601 4.6605 4.6605 7.6602 7.6602 7.6714 7.6714 8.0194 8.0194 8.0211 8.0211 8.3376 8.3376 8.3461 8.3461 9.6927 9.6927 9.6989 9.6989 9.8073 9.8073 9.8185 9.8185 9.9293 9.9293 9.9423 9.9423 11.1930 11.1930 11.2150 11.2150 11.3934 11.3934 11.4052 11.4052 11.5251 11.5251 k = 0.4375 0.5000 0.4375 ( 6902 PWs) bands (ev): 1.7353 1.7353 1.7360 1.7360 1.7424 1.7424 1.7439 1.7439 3.4315 3.4315 3.4439 3.4439 3.4507 3.4507 3.4542 3.4542 3.4756 3.4756 3.4799 3.4799 4.6501 4.6501 4.6506 4.6506 7.6019 7.6019 7.6122 7.6122 8.0201 8.0201 8.0245 8.0245 8.4078 8.4078 8.4163 8.4163 9.6583 9.6583 9.6661 9.6661 9.7999 9.7999 9.8140 9.8140 9.9514 9.9514 9.9675 9.9675 11.1414 11.1414 11.1573 11.1573 11.3842 11.3842 11.3956 11.3956 11.5208 11.5208 k = 0.4250 0.5000 0.4250 ( 6898 PWs) bands (ev): 1.7350 1.7350 1.7358 1.7358 1.7435 1.7435 1.7453 1.7453 3.4314 3.4314 3.4405 3.4405 3.4533 3.4533 3.4541 3.4541 3.4787 3.4787 3.4832 3.4832 4.6380 4.6380 4.6386 4.6386 7.5435 7.5435 7.5526 7.5526 8.0240 8.0240 8.0307 8.0307 8.4779 8.4779 8.4856 8.4856 9.6236 9.6236 9.6328 9.6328 9.7918 9.7918 9.8088 9.8088 9.9712 9.9712 9.9906 9.9906 11.0904 11.0904 11.1012 11.1012 11.3730 11.3730 11.3866 11.3866 11.5086 11.5086 k = 0.4125 0.5000 0.4125 ( 6902 PWs) bands (ev): 1.7348 1.7348 1.7356 1.7356 1.7447 1.7447 1.7469 1.7469 3.4315 3.4315 3.4372 3.4372 3.4528 3.4528 3.4578 3.4578 3.4820 3.4820 3.4863 3.4863 4.6239 4.6239 4.6243 4.6243 7.4863 7.4863 7.4942 7.4942 8.0302 8.0302 8.0388 8.0388 8.5470 8.5470 8.5530 8.5530 9.5888 9.5888 9.5993 9.5993 9.7832 9.7832 9.8034 9.8034 9.9884 9.9884 10.0110 10.0110 11.0405 11.0405 11.0472 11.0472 11.3596 11.3596 11.3785 11.3785 11.4922 11.4922 k = 0.4000 0.5000 0.4000 ( 6902 PWs) bands (ev): 1.7347 1.7347 1.7355 1.7355 1.7459 1.7459 1.7485 1.7485 3.4318 3.4318 3.4339 3.4339 3.4525 3.4525 3.4617 3.4617 3.4854 3.4854 3.4894 3.4894 4.6076 4.6076 4.6080 4.6080 7.4311 7.4311 7.4379 7.4379 8.0383 8.0383 8.0485 8.0485 8.6140 8.6140 8.6175 8.6175 9.5543 9.5543 9.5658 9.5658 9.7746 9.7746 9.7983 9.7983 10.0025 10.0025 10.0284 10.0284 10.9923 10.9923 10.9957 10.9957 11.3429 11.3429 11.3711 11.3711 11.4754 11.4755 k = 0.3875 0.5000 0.3875 ( 6928 PWs) bands (ev): 1.7347 1.7347 1.7354 1.7354 1.7473 1.7473 1.7502 1.7502 3.4307 3.4307 3.4324 3.4324 3.4527 3.4527 3.4657 3.4657 3.4889 3.4889 3.4922 3.4922 4.5893 4.5893 4.5896 4.5896 7.3786 7.3786 7.3843 7.3843 8.0480 8.0480 8.0592 8.0592 8.6782 8.6782 8.6783 8.6783 9.5201 9.5201 9.5325 9.5325 9.7665 9.7665 9.7940 9.7940 10.0132 10.0132 10.0422 10.0422 10.9462 10.9462 10.9471 10.9471 11.3210 11.3210 11.3627 11.3627 11.4622 11.4622 k = 0.3750 0.5000 0.3750 ( 6920 PWs) bands (ev): 1.7347 1.7347 1.7354 1.7354 1.7488 1.7488 1.7519 1.7519 3.4277 3.4277 3.4332 3.4332 3.4531 3.4531 3.4699 3.4699 3.4926 3.4926 3.4950 3.4950 4.5691 4.5691 4.5692 4.5692 7.3291 7.3291 7.3338 7.3338 8.0590 8.0590 8.0708 8.0708 8.7342 8.7342 8.7389 8.7389 9.4866 9.4866 9.4997 9.4997 9.7595 9.7595 9.7911 9.7911 10.0200 10.0200 10.0520 10.0520 10.9018 10.9018 10.9028 10.9028 11.2929 11.2929 11.3493 11.3493 11.4544 11.4546 k = 0.3625 0.5000 0.3625 ( 6936 PWs) bands (ev): 1.7348 1.7348 1.7355 1.7355 1.7503 1.7503 1.7538 1.7538 3.4248 3.4248 3.4341 3.4341 3.4540 3.4540 3.4742 3.4742 3.4962 3.4962 3.4975 3.4975 4.5468 4.5468 4.5471 4.5471 7.2830 7.2830 7.2868 7.2868 8.0710 8.0710 8.0829 8.0829 8.7847 8.7847 8.7951 8.7951 9.4539 9.4539 9.4676 9.4676 9.7541 9.7541 9.7902 9.7902 10.0225 10.0225 10.0572 10.0572 10.8601 10.8601 10.8624 10.8624 11.2587 11.2587 11.3261 11.3261 11.4444 11.4444 k = 0.3500 0.5000 0.3500 ( 6934 PWs) bands (ev): 1.7349 1.7349 1.7356 1.7356 1.7520 1.7520 1.7557 1.7557 3.4220 3.4220 3.4352 3.4352 3.4552 3.4552 3.4787 3.4787 3.4999 3.4999 3.5000 3.5000 4.5227 4.5227 4.5234 4.5234 7.2404 7.2404 7.2434 7.2434 8.0838 8.0838 8.0954 8.0954 8.8290 8.8290 8.8461 8.8461 9.4224 9.4224 9.4363 9.4363 9.7509 9.7509 9.7918 9.7918 10.0203 10.0203 10.0577 10.0577 10.8223 10.8223 10.8255 10.8255 11.2195 11.2195 11.2928 11.2928 11.4461 11.4461 k = 0.3375 0.5000 0.3375 ( 6922 PWs) bands (ev): 1.7351 1.7351 1.7357 1.7357 1.7538 1.7538 1.7576 1.7576 3.4194 3.4194 3.4363 3.4363 3.4569 3.4569 3.4832 3.4832 3.5021 3.5021 3.5037 3.5037 4.4969 4.4969 4.4980 4.4980 7.2015 7.2015 7.2038 7.2038 8.0971 8.0971 8.1079 8.1079 8.8666 8.8666 8.8913 8.8913 9.3922 9.3922 9.4062 9.4062 9.7506 9.7506 9.7960 9.7960 10.0134 10.0134 10.0534 10.0534 10.7886 10.7886 10.7924 10.7924 11.1768 11.1768 11.2526 11.2526 11.4559 11.4559 k = 0.3250 0.5000 0.3250 ( 6930 PWs) bands (ev): 1.7353 1.7353 1.7359 1.7359 1.7557 1.7557 1.7596 1.7596 3.4169 3.4169 3.4374 3.4374 3.4588 3.4588 3.4877 3.4877 3.5042 3.5042 3.5075 3.5075 4.4695 4.4695 4.4712 4.4712 7.1664 7.1664 7.1681 7.1681 8.1107 8.1107 8.1203 8.1203 8.8973 8.8973 8.9300 8.9300 9.3636 9.3636 9.3774 9.3774 9.7533 9.7533 9.8030 9.8030 10.0018 10.0018 10.0446 10.0446 10.7591 10.7591 10.7633 10.7633 11.1315 11.1315 11.2084 11.2084 11.4705 11.4705 k = 0.3125 0.5000 0.3125 ( 6930 PWs) bands (ev): 1.7355 1.7355 1.7361 1.7361 1.7576 1.7576 1.7616 1.7616 3.4147 3.4147 3.4386 3.4386 3.4612 3.4612 3.4923 3.4923 3.5061 3.5061 3.5114 3.5114 4.4408 4.4408 4.4431 4.4431 7.1351 7.1351 7.1362 7.1362 8.1243 8.1243 8.1324 8.1324 8.9211 8.9211 8.9618 8.9618 9.3371 9.3371 9.3503 9.3503 9.7593 9.7593 9.8120 9.8120 9.9859 9.9859 10.0320 10.0320 10.7335 10.7335 10.7381 10.7381 11.0846 11.0846 11.1617 11.1617 11.4870 11.4870 k = 0.3000 0.5000 0.3000 ( 6930 PWs) bands (ev): 1.7358 1.7358 1.7364 1.7364 1.7597 1.7597 1.7636 1.7636 3.4126 3.4126 3.4398 3.4398 3.4638 3.4638 3.4968 3.4968 3.5079 3.5079 3.5151 3.5151 4.4109 4.4109 4.4139 4.4139 7.1076 7.1076 7.1082 7.1082 8.1376 8.1376 8.1438 8.1438 8.9381 8.9381 8.9864 8.9864 9.3131 9.3131 9.3254 9.3254 9.7682 9.7682 9.8220 9.8220 9.9666 9.9666 10.0171 10.0171 10.7116 10.7116 10.7166 10.7166 11.0365 11.0365 11.1134 11.1134 11.5023 11.5023 k = 0.2875 0.5000 0.2875 ( 6928 PWs) bands (ev): 1.7360 1.7360 1.7367 1.7367 1.7618 1.7618 1.7657 1.7657 3.4106 3.4106 3.4410 3.4410 3.4666 3.4666 3.5014 3.5014 3.5096 3.5096 3.5189 3.5189 4.3800 4.3800 4.3837 4.3837 7.0838 7.0838 7.0840 7.0840 8.1503 8.1503 8.1544 8.1544 8.9488 8.9488 9.0034 9.0034 9.2926 9.2926 9.3033 9.3033 9.7790 9.7790 9.8308 9.8308 9.9452 9.9452 10.0020 10.0020 10.6928 10.6928 10.6984 10.6984 10.9877 10.9877 11.0641 11.0641 11.5130 11.5130 k = 0.2750 0.5000 0.2750 ( 6924 PWs) bands (ev): 1.7363 1.7363 1.7370 1.7370 1.7639 1.7639 1.7678 1.7678 3.4089 3.4089 3.4423 3.4423 3.4697 3.4697 3.5058 3.5058 3.5112 3.5112 3.5226 3.5226 4.3484 4.3484 4.3529 4.3529 7.0636 7.0636 7.0636 7.0636 8.1621 8.1621 8.1641 8.1641 8.9533 8.9533 9.0124 9.0124 9.2765 9.2765 9.2846 9.2846 9.7895 9.7895 9.8351 9.8351 9.9240 9.9240 9.9900 9.9900 10.6766 10.6766 10.6830 10.6830 10.9386 10.9386 11.0143 11.0143 11.5161 11.5161 k = 0.2625 0.5000 0.2625 ( 6918 PWs) bands (ev): 1.7366 1.7366 1.7373 1.7373 1.7662 1.7662 1.7699 1.7699 3.4074 3.4074 3.4434 3.4434 3.4728 3.4728 3.5102 3.5102 3.5128 3.5128 3.5263 3.5263 4.3162 4.3162 4.3216 4.3216 7.0467 7.0467 7.0470 7.0470 8.1727 8.1727 8.1730 8.1730 8.9519 8.9519 9.0132 9.0132 9.2662 9.2662 9.2702 9.2702 9.7956 9.7956 9.8314 9.8314 9.9073 9.9073 9.9848 9.9848 10.6623 10.6623 10.6697 10.6697 10.8896 10.8896 10.9644 10.9644 11.5099 11.5099 k = 0.2500 0.5000 0.2500 ( 6906 PWs) bands (ev): 1.7368 1.7368 1.7376 1.7376 1.7684 1.7684 1.7720 1.7720 3.4060 3.4060 3.4446 3.4446 3.4760 3.4760 3.5144 3.5144 3.5145 3.5145 3.5299 3.5299 4.2837 4.2837 4.2900 4.2900 7.0332 7.0332 7.0338 7.0338 8.1802 8.1802 8.1826 8.1826 8.9450 8.9450 9.0060 9.0060 9.2610 9.2610 9.2621 9.2621 9.7913 9.7913 9.8184 9.8184 9.9011 9.9011 9.9879 9.9879 10.6494 10.6494 10.6580 10.6580 10.8408 10.8408 10.9145 10.9145 11.4945 11.4945 k = 0.2375 0.5000 0.2375 ( 6910 PWs) bands (ev): 1.7371 1.7371 1.7379 1.7379 1.7707 1.7707 1.7740 1.7740 3.4049 3.4049 3.4456 3.4456 3.4792 3.4792 3.5161 3.5161 3.5186 3.5186 3.5334 3.5334 4.2511 4.2511 4.2584 4.2584 7.0229 7.0229 7.0237 7.0237 8.1866 8.1866 8.1908 8.1908 8.9328 8.9328 8.9917 8.9917 9.2572 9.2572 9.2643 9.2643 9.7749 9.7749 9.7980 9.7980 9.9073 9.9073 9.9975 9.9975 10.6372 10.6372 10.6474 10.6474 10.7926 10.7926 10.8649 10.8649 11.4714 11.4714 k = 0.2250 0.5000 0.2250 ( 6914 PWs) bands (ev): 1.7373 1.7373 1.7382 1.7382 1.7730 1.7730 1.7761 1.7761 3.4039 3.4039 3.4465 3.4465 3.4824 3.4824 3.5179 3.5179 3.5225 3.5225 3.5368 3.5368 4.2186 4.2186 4.2269 4.2269 7.0156 7.0156 7.0166 7.0166 8.1919 8.1919 8.1977 8.1977 8.9161 8.9161 8.9717 8.9717 9.2590 9.2590 9.2717 9.2717 9.7513 9.7513 9.7734 9.7734 9.9212 9.9212 10.0106 10.0106 10.6253 10.6253 10.6375 10.6375 10.7453 10.7453 10.8158 10.8158 11.4424 11.4424 k = 0.2125 0.5000 0.2125 ( 6910 PWs) bands (ev): 1.7375 1.7375 1.7385 1.7385 1.7753 1.7753 1.7781 1.7781 3.4032 3.4032 3.4473 3.4473 3.4854 3.4854 3.5199 3.5199 3.5262 3.5262 3.5402 3.5402 4.1866 4.1866 4.1958 4.1958 7.0111 7.0111 7.0123 7.0123 8.1962 8.1962 8.2033 8.2033 8.8956 8.8956 8.9475 8.9475 9.2658 9.2658 9.2833 9.2833 9.7250 9.7250 9.7471 9.7471 9.9385 9.9385 10.0252 10.0252 10.6129 10.6129 10.6277 10.6277 10.6992 10.6992 10.7674 10.7674 11.4090 11.4090 k = 0.2000 0.5000 0.2000 ( 6914 PWs) bands (ev): 1.7378 1.7378 1.7388 1.7388 1.7775 1.7775 1.7801 1.7801 3.4026 3.4026 3.4479 3.4479 3.4883 3.4883 3.5221 3.5221 3.5296 3.5296 3.5434 3.5434 4.1551 4.1551 4.1653 4.1653 7.0091 7.0091 7.0105 7.0105 8.1998 8.1998 8.2077 8.2077 8.8724 8.8724 8.9206 8.9206 9.2768 9.2768 9.2975 9.2975 9.6989 9.6989 9.7211 9.7211 9.9570 9.9570 10.0399 10.0399 10.5989 10.5989 10.6179 10.6179 10.6556 10.6556 10.7198 10.7198 11.3724 11.3724 k = 0.1875 0.5000 0.1875 ( 6900 PWs) bands (ev): 1.7380 1.7380 1.7391 1.7391 1.7797 1.7797 1.7820 1.7820 3.4023 3.4023 3.4482 3.4482 3.4911 3.4911 3.5245 3.5245 3.5327 3.5327 3.5466 3.5466 4.1245 4.1245 4.1356 4.1356 7.0094 7.0094 7.0109 7.0109 8.2027 8.2027 8.2111 8.2111 8.8473 8.8473 8.8920 8.8920 9.2907 9.2907 9.3131 9.3131 9.6748 9.6748 9.6967 9.6967 9.9756 9.9756 10.0540 10.0540 10.5796 10.5796 10.6077 10.6077 10.6180 10.6180 10.6733 10.6733 11.3338 11.3338 k = 0.1750 0.5000 0.1750 ( 6900 PWs) bands (ev): 1.7382 1.7382 1.7394 1.7394 1.7819 1.7819 1.7839 1.7839 3.4021 3.4021 3.4482 3.4482 3.4938 3.4938 3.5272 3.5272 3.5354 3.5354 3.5496 3.5496 4.0949 4.0949 4.1068 4.1068 7.0116 7.0116 7.0133 7.0133 8.2051 8.2051 8.2135 8.2135 8.8211 8.8211 8.8625 8.8625 9.3061 9.3061 9.3284 9.3284 9.6543 9.6543 9.6754 9.6754 9.9938 9.9938 10.0671 10.0671 10.5488 10.5488 10.5928 10.5928 10.5961 10.5961 10.6287 10.6287 11.2938 11.2938 k = 0.1625 0.5000 0.1625 ( 6906 PWs) bands (ev): 1.7384 1.7384 1.7396 1.7396 1.7840 1.7840 1.7857 1.7857 3.4022 3.4022 3.4479 3.4479 3.4963 3.4963 3.5301 3.5301 3.5377 3.5377 3.5526 3.5526 4.0666 4.0666 4.0792 4.0792 7.0156 7.0156 7.0174 7.0174 8.2072 8.2072 8.2153 8.2153 8.7946 8.7946 8.8328 8.8328 9.3214 9.3214 9.3419 9.3419 9.6390 9.6390 9.6587 9.6587 10.0114 10.0114 10.0789 10.0789 10.5108 10.5108 10.5757 10.5757 10.5759 10.5759 10.5938 10.5938 11.2531 11.2531 k = 0.1500 0.5000 0.1500 ( 6896 PWs) bands (ev): 1.7386 1.7386 1.7398 1.7398 1.7859 1.7859 1.7874 1.7874 3.4025 3.4025 3.4472 3.4472 3.4988 3.4988 3.5332 3.5332 3.5396 3.5396 3.5555 3.5555 4.0396 4.0396 4.0529 4.0529 7.0209 7.0209 7.0229 7.0229 8.2092 8.2092 8.2166 8.2166 8.7683 8.7683 8.8034 8.8034 9.3346 9.3346 9.3516 9.3516 9.6304 9.6304 9.6480 9.6480 10.0282 10.0282 10.0891 10.0891 10.4721 10.4721 10.5365 10.5365 10.5611 10.5611 10.5785 10.5785 11.2123 11.2123 k = 0.1375 0.5000 0.1375 ( 6900 PWs) bands (ev): 1.7388 1.7388 1.7400 1.7400 1.7878 1.7878 1.7891 1.7891 3.4030 3.4030 3.4463 3.4463 3.5013 3.5013 3.5365 3.5365 3.5411 3.5411 3.5582 3.5582 4.0143 4.0143 4.0280 4.0280 7.0272 7.0272 7.0294 7.0294 8.2111 8.2111 8.2176 8.2176 8.7428 8.7428 8.7749 8.7749 9.3439 9.3439 9.3564 9.3564 9.6294 9.6294 9.6449 9.6449 10.0443 10.0443 10.0977 10.0977 10.4349 10.4349 10.4956 10.4956 10.5468 10.5468 10.5661 10.5661 11.1719 11.1719 k = 0.1250 0.5000 0.1250 ( 6900 PWs) bands (ev): 1.7389 1.7389 1.7401 1.7401 1.7896 1.7896 1.7906 1.7906 3.4036 3.4036 3.4449 3.4449 3.5039 3.5039 3.5398 3.5398 3.5422 3.5422 3.5608 3.5608 3.9908 3.9908 4.0047 4.0047 7.0344 7.0344 7.0367 7.0367 8.2130 8.2130 8.2184 8.2184 8.7184 8.7184 8.7475 8.7475 9.3483 9.3483 9.3559 9.3559 9.6361 9.6361 9.6498 9.6498 10.0596 10.0596 10.1043 10.1043 10.4005 10.4005 10.4562 10.4562 10.5325 10.5325 10.5537 10.5537 11.1323 11.1323 k = 0.1125 0.5000 0.1125 ( 6904 PWs) bands (ev): 1.7391 1.7391 1.7403 1.7403 1.7912 1.7912 1.7921 1.7921 3.4045 3.4045 3.4433 3.4433 3.5064 3.5064 3.5428 3.5428 3.5432 3.5432 3.5631 3.5631 3.9692 3.9692 3.9831 3.9831 7.0421 7.0421 7.0444 7.0444 8.2149 8.2149 8.2192 8.2192 8.6956 8.6956 8.7216 8.7216 9.3476 9.3476 9.3509 9.3509 9.6493 9.6493 9.6623 9.6623 10.0740 10.0740 10.1084 10.1084 10.3698 10.3698 10.4190 10.4190 10.5183 10.5183 10.5411 10.5411 11.0942 11.0942 k = 0.1000 0.5000 0.1000 ( 6908 PWs) bands (ev): 1.7393 1.7393 1.7404 1.7404 1.7927 1.7927 1.7934 1.7934 3.4056 3.4056 3.4414 3.4414 3.5091 3.5091 3.5429 3.5429 3.5465 3.5465 3.5651 3.5651 3.9497 3.9497 3.9633 3.9633 7.0499 7.0499 7.0522 7.0522 8.2168 8.2168 8.2199 8.2199 8.6747 8.6747 8.6976 8.6976 9.3428 9.3428 9.3429 9.3429 9.6672 9.6672 9.6808 9.6808 10.0870 10.0870 10.1094 10.1094 10.3441 10.3441 10.3849 10.3849 10.5040 10.5040 10.5282 10.5282 11.0579 11.0579 k = 0.0875 0.5000 0.0875 ( 6908 PWs) bands (ev): 1.7394 1.7394 1.7404 1.7404 1.7941 1.7941 1.7946 1.7946 3.4069 3.4069 3.4392 3.4392 3.5118 3.5118 3.5427 3.5427 3.5498 3.5498 3.5668 3.5668 3.9324 3.9324 3.9454 3.9454 7.0576 7.0576 7.0599 7.0599 8.2187 8.2187 8.2207 8.2207 8.6559 8.6559 8.6757 8.6757 9.3332 9.3332 9.3355 9.3355 9.6880 9.6880 9.7034 9.7034 10.0982 10.0982 10.1069 10.1069 10.3246 10.3246 10.3546 10.3546 10.4899 10.4899 10.5151 10.5151 11.0241 11.0241 k = 0.0750 0.5000 0.0750 ( 6916 PWs) bands (ev): 1.7396 1.7396 1.7405 1.7405 1.7953 1.7953 1.7956 1.7956 3.4084 3.4084 3.4368 3.4368 3.5146 3.5146 3.5421 3.5421 3.5530 3.5530 3.5682 3.5682 3.9174 3.9174 3.9295 3.9295 7.0650 7.0650 7.0672 7.0672 8.2205 8.2205 8.2215 8.2215 8.6395 8.6395 8.6562 8.6562 9.3233 9.3233 9.3268 9.3268 9.7101 9.7101 9.7279 9.7279 10.1007 10.1007 10.1063 10.1063 10.3117 10.3117 10.3296 10.3296 10.4762 10.4762 10.5017 10.5017 10.9934 10.9934 k = 0.0625 0.5000 0.0625 ( 6910 PWs) bands (ev): 1.7397 1.7397 1.7405 1.7405 1.7963 1.7963 1.7965 1.7965 3.4101 3.4101 3.4343 3.4343 3.5174 3.5174 3.5410 3.5410 3.5560 3.5560 3.5692 3.5692 3.9048 3.9048 3.9156 3.9156 7.0718 7.0718 7.0737 7.0737 8.2221 8.2221 8.2224 8.2224 8.6255 8.6255 8.6393 8.6393 9.3138 9.3138 9.3178 9.3178 9.7323 9.7323 9.7522 9.7522 10.0915 10.0915 10.1100 10.1100 10.3053 10.3053 10.3113 10.3113 10.4631 10.4631 10.4882 10.4882 10.9665 10.9665 k = 0.0500 0.5000 0.0500 ( 6906 PWs) bands (ev): 1.7398 1.7398 1.7405 1.7405 1.7971 1.7971 1.7973 1.7973 3.4120 3.4120 3.4317 3.4317 3.5203 3.5203 3.5397 3.5397 3.5589 3.5589 3.5697 3.5697 3.8947 3.8947 3.9039 3.9039 7.0777 7.0777 7.0794 7.0794 8.2232 8.2232 8.2234 8.2234 8.6142 8.6142 8.6251 8.6251 9.3056 9.3056 9.3094 9.3094 9.7536 9.7536 9.7746 9.7746 10.0813 10.0813 10.1082 10.1082 10.3007 10.3007 10.3041 10.3041 10.4510 10.4510 10.4747 10.4747 10.9441 10.9441 k = 0.0375 0.5000 0.0375 ( 6906 PWs) bands (ev): 1.7400 1.7400 1.7405 1.7405 1.7978 1.7978 1.7979 1.7979 3.4141 3.4141 3.4290 3.4290 3.5231 3.5231 3.5380 3.5380 3.5615 3.5615 3.5698 3.5698 3.8872 3.8872 3.8944 3.8944 7.0826 7.0826 7.0839 7.0839 8.2240 8.2240 8.2244 8.2244 8.6056 8.6056 8.6137 8.6137 9.2989 9.2989 9.3022 9.3022 9.7732 9.7732 9.7932 9.7932 10.0723 10.0723 10.1012 10.1012 10.2975 10.2975 10.3059 10.3059 10.4408 10.4408 10.4616 10.4616 10.9269 10.9269 k = 0.0250 0.5000 0.0250 ( 6912 PWs) bands (ev): 1.7401 1.7401 1.7404 1.7404 1.7982 1.7982 1.7983 1.7983 3.4163 3.4163 3.4264 3.4264 3.5259 3.5259 3.5360 3.5360 3.5638 3.5638 3.5694 3.5694 3.8821 3.8821 3.8871 3.8871 7.0862 7.0862 7.0872 7.0872 8.2247 8.2247 8.2251 8.2251 8.5998 8.5998 8.6051 8.6051 9.2942 9.2942 9.2966 9.2966 9.7901 9.7901 9.8061 9.8061 10.0667 10.0667 10.0909 10.0909 10.2996 10.2996 10.3085 10.3085 10.4335 10.4335 10.4494 10.4494 10.9154 10.9154 k = 0.0125 0.5000 0.0125 ( 6920 PWs) bands (ev): 1.7402 1.7402 1.7404 1.7404 1.7985 1.7985 1.7986 1.7986 3.4186 3.4186 3.4237 3.4237 3.5286 3.5286 3.5337 3.5337 3.5658 3.5658 3.5686 3.5686 3.8797 3.8797 3.8822 3.8822 7.0886 7.0886 7.0891 7.0891 8.2252 8.2252 8.2254 8.2254 8.5968 8.5968 8.5995 8.5995 9.2916 9.2916 9.2928 9.2928 9.8030 9.8030 9.8121 9.8121 10.0661 10.0661 10.0799 10.0799 10.3040 10.3040 10.3097 10.3097 10.4305 10.4305 10.4392 10.4392 10.9100 10.9100 k = 0.0000 0.5000-0.0000 ( 6920 PWs) bands (ev): 1.7403 1.7403 1.7403 1.7403 1.7986 1.7986 1.7986 1.7986 3.4211 3.4211 3.4211 3.4211 3.5313 3.5313 3.5313 3.5313 3.5674 3.5674 3.5674 3.5674 3.8797 3.8797 3.8797 3.8797 7.0896 7.0896 7.0896 7.0896 8.2254 8.2254 8.2254 8.2254 8.5967 8.5967 8.5967 8.5967 9.2911 9.2911 9.2911 9.2911 9.8108 9.8108 9.8108 9.8108 10.0709 10.0709 10.0709 10.0709 10.3081 10.3081 10.3081 10.3081 10.4325 10.4325 10.4325 10.4325 10.9109 10.9109 k = 0.5000 0.5000-0.0000 ( 6968 PWs) bands (ev): 1.7201 1.7201 1.7234 1.7234 1.7827 1.7827 1.7873 1.7873 3.3496 3.3496 3.4378 3.4378 3.4755 3.4755 3.5136 3.5136 3.5336 3.5336 3.6011 3.6011 4.3714 4.3714 4.3878 4.3878 6.3921 6.3921 6.5890 6.5890 8.8891 8.8891 8.9333 8.9333 8.9743 8.9743 8.9764 8.9764 9.2170 9.2170 9.3453 9.3453 9.3653 9.3653 9.4238 9.4238 9.4918 9.4918 9.9306 9.9306 11.1439 11.1439 11.1905 11.1905 11.3854 11.3854 11.5743 11.5743 11.5769 11.5769 k = 0.5000 0.5000 0.0172 ( 6944 PWs) bands (ev): 1.7201 1.7201 1.7235 1.7235 1.7826 1.7826 1.7872 1.7872 3.3498 3.3498 3.4378 3.4378 3.4755 3.4755 3.5136 3.5136 3.5334 3.5334 3.6006 3.6006 4.3721 4.3721 4.3885 4.3885 6.3948 6.3948 6.5913 6.5913 8.8753 8.8753 8.9452 8.9452 8.9505 8.9505 8.9949 8.9949 9.2203 9.2203 9.3456 9.3456 9.3660 9.3660 9.4263 9.4263 9.4919 9.4919 9.9308 9.9308 11.1432 11.1432 11.1895 11.1895 11.3859 11.3859 11.5753 11.5753 11.5784 11.5784 k = 0.5000 0.5000 0.0345 ( 6936 PWs) bands (ev): 1.7202 1.7202 1.7236 1.7236 1.7822 1.7822 1.7869 1.7869 3.3505 3.3505 3.4377 3.4377 3.4753 3.4753 3.5134 3.5134 3.5327 3.5327 3.5991 3.5991 4.3744 4.3744 4.3906 4.3906 6.4027 6.4027 6.5982 6.5982 8.8491 8.8491 8.9216 8.9216 8.9658 8.9658 9.0086 9.0086 9.2301 9.2301 9.3465 9.3465 9.3682 9.3682 9.4335 9.4335 9.4921 9.4921 9.9314 9.9314 11.1412 11.1412 11.1867 11.1867 11.3874 11.3874 11.5783 11.5783 11.5826 11.5826 k = 0.5000 0.5000 0.0517 ( 6940 PWs) bands (ev): 1.7205 1.7205 1.7238 1.7238 1.7815 1.7815 1.7863 1.7863 3.3517 3.3517 3.4376 3.4376 3.4750 3.4750 3.5132 3.5132 3.5315 3.5315 3.5966 3.5966 4.3783 4.3783 4.3941 4.3941 6.4158 6.4158 6.6097 6.6097 8.8190 8.8190 8.8891 8.8891 8.9863 8.9863 9.0162 9.0162 9.2456 9.2456 9.3474 9.3474 9.3726 9.3726 9.4456 9.4456 9.4925 9.4925 9.9325 9.9325 11.1381 11.1381 11.1823 11.1823 11.3899 11.3899 11.5830 11.5830 11.5894 11.5894 k = 0.5000 0.5000 0.0690 ( 6940 PWs) bands (ev): 1.7208 1.7208 1.7241 1.7241 1.7805 1.7805 1.7854 1.7854 3.3533 3.3533 3.4374 3.4374 3.4747 3.4747 3.5128 3.5128 3.5299 3.5299 3.5932 3.5932 4.3836 4.3836 4.3989 4.3989 6.4340 6.4340 6.6257 6.6257 8.7866 8.7866 8.8540 8.8540 9.0051 9.0051 9.0182 9.0182 9.2659 9.2659 9.3483 9.3483 9.3795 9.3795 9.4625 9.4625 9.4930 9.4930 9.9338 9.9338 11.1342 11.1342 11.1769 11.1769 11.3936 11.3936 11.5893 11.5893 11.5983 11.5983 k = 0.5000 0.5000 0.0862 ( 6940 PWs) bands (ev): 1.7212 1.7212 1.7244 1.7244 1.7793 1.7793 1.7844 1.7844 3.3554 3.3554 3.4372 3.4372 3.4742 3.4742 3.5123 3.5123 3.5279 3.5279 3.5889 3.5889 4.3903 4.3903 4.4051 4.4051 6.4573 6.4573 6.6461 6.6461 8.7522 8.7522 8.8166 8.8166 9.0153 9.0153 9.0212 9.0212 9.2897 9.2897 9.3493 9.3493 9.3890 9.3890 9.4841 9.4841 9.4936 9.4936 9.9355 9.9355 11.1300 11.1300 11.1709 11.1709 11.3985 11.3985 11.5969 11.5969 11.6087 11.6087 k = 0.5000 0.5000 0.1034 ( 6928 PWs) bands (ev): 1.7216 1.7216 1.7248 1.7248 1.7779 1.7779 1.7831 1.7831 3.3579 3.3579 3.4369 3.4369 3.4736 3.4736 3.5117 3.5117 3.5255 3.5255 3.5839 3.5839 4.3985 4.3985 4.4125 4.4125 6.4854 6.4854 6.6708 6.6708 8.7162 8.7162 8.7773 8.7773 9.0083 9.0083 9.0341 9.0341 9.3160 9.3160 9.3509 9.3509 9.4009 9.4009 9.4942 9.4942 9.5102 9.5102 9.9375 9.9375 11.1258 11.1258 11.1649 11.1649 11.4047 11.4047 11.6053 11.6056 11.6148 11.6149 k = 0.5000 0.5000 0.1207 ( 6920 PWs) bands (ev): 1.7222 1.7222 1.7253 1.7253 1.7762 1.7762 1.7817 1.7817 3.3608 3.3608 3.4366 3.4366 3.4730 3.4730 3.5110 3.5110 3.5227 3.5227 3.5782 3.5782 4.4080 4.4080 4.4212 4.4212 6.5182 6.5182 6.6997 6.6997 8.6787 8.6787 8.7364 8.7364 8.9977 8.9977 9.0429 9.0429 9.3439 9.3439 9.3539 9.3539 9.4151 9.4151 9.4948 9.4948 9.5408 9.5408 9.9397 9.9397 11.1221 11.1221 11.1593 11.1593 11.4123 11.4123 11.5396 11.5396 11.6145 11.6149 k = 0.5000 0.5000 0.1379 ( 6928 PWs) bands (ev): 1.7228 1.7228 1.7258 1.7258 1.7744 1.7744 1.7800 1.7800 3.3641 3.3641 3.4362 3.4362 3.4722 3.4722 3.5102 3.5102 3.5196 3.5196 3.5719 3.5719 4.4188 4.4188 4.4311 4.4311 6.5556 6.5556 6.7327 6.7327 8.6397 8.6397 8.6941 8.6941 8.9839 8.9839 9.0470 9.0470 9.3588 9.3588 9.3729 9.3729 9.4314 9.4314 9.4956 9.4956 9.5758 9.5758 9.9419 9.9419 11.1193 11.1193 11.1546 11.1546 11.4215 11.4215 11.4600 11.4600 11.6042 11.6042 k = 0.5000 0.5000 0.1552 ( 6936 PWs) bands (ev): 1.7234 1.7234 1.7264 1.7264 1.7724 1.7724 1.7782 1.7782 3.3677 3.3677 3.4358 3.4358 3.4714 3.4714 3.5093 3.5093 3.5161 3.5161 3.5651 3.5651 4.4308 4.4308 4.4421 4.4421 6.5973 6.5973 6.7695 6.7695 8.5995 8.5995 8.6506 8.6506 8.9672 8.9672 9.0458 9.0458 9.3662 9.3662 9.4024 9.4024 9.4495 9.4495 9.4967 9.4967 9.6149 9.6149 9.9442 9.9442 11.1177 11.1177 11.1509 11.1509 11.3821 11.3821 11.4322 11.4322 11.5577 11.5577 k = 0.5000 0.5000 0.1724 ( 6928 PWs) bands (ev): 1.7241 1.7241 1.7270 1.7270 1.7702 1.7702 1.7762 1.7762 3.3716 3.3716 3.4353 3.4353 3.4705 3.4705 3.5083 3.5083 3.5123 3.5123 3.5581 3.5581 4.4438 4.4438 4.4541 4.4541 6.6431 6.6431 6.8100 6.8100 8.5583 8.5583 8.6063 8.6063 8.9474 8.9474 9.0387 9.0387 9.3764 9.3764 9.4320 9.4320 9.4693 9.4693 9.4984 9.4984 9.6578 9.6578 9.9465 9.9465 11.1176 11.1176 11.1484 11.1484 11.3066 11.3066 11.4446 11.4446 11.5133 11.5133 k = 0.5000 0.5000 0.1897 ( 6952 PWs) bands (ev): 1.7249 1.7249 1.7276 1.7276 1.7679 1.7679 1.7741 1.7741 3.3758 3.3758 3.4349 3.4349 3.4695 3.4695 3.5071 3.5071 3.5083 3.5083 3.5507 3.5507 4.4579 4.4579 4.4671 4.4671 6.6927 6.6927 6.8540 6.8540 8.5163 8.5163 8.5611 8.5611 8.9248 8.9248 9.0256 9.0256 9.3896 9.3896 9.4607 9.4607 9.4906 9.4906 9.5017 9.5017 9.7041 9.7041 9.9485 9.9485 11.1193 11.1193 11.1461 11.1461 11.2354 11.2354 11.4585 11.4585 11.4714 11.4714 k = 0.5000 0.5000 0.2069 ( 6932 PWs) bands (ev): 1.7256 1.7256 1.7283 1.7283 1.7656 1.7656 1.7719 1.7719 3.3802 3.3802 3.4344 3.4344 3.4685 3.4685 3.5041 3.5041 3.5059 3.5059 3.5433 3.5433 4.4728 4.4728 4.4809 4.4809 6.7461 6.7461 6.9012 6.9012 8.4737 8.4737 8.5156 8.5156 8.8992 8.8992 9.0066 9.0066 9.4055 9.4055 9.4849 9.4849 9.5102 9.5102 9.5131 9.5131 9.7533 9.7533 9.9503 9.9503 11.1230 11.1230 11.1350 11.1350 11.1783 11.1783 11.4326 11.4326 11.4738 11.4738 k = 0.5000 0.5000 0.2241 ( 6936 PWs) bands (ev): 1.7264 1.7264 1.7290 1.7290 1.7632 1.7632 1.7695 1.7695 3.3848 3.3848 3.4339 3.4339 3.4675 3.4675 3.4997 3.4997 3.5045 3.5045 3.5358 3.5358 4.4883 4.4883 4.4954 4.4954 6.8028 6.8028 6.9515 6.9515 8.4309 8.4309 8.4699 8.4699 8.8706 8.8706 8.9818 8.9818 9.4240 9.4240 9.4973 9.4973 9.5313 9.5313 9.5367 9.5367 9.8047 9.8047 9.9517 9.9517 11.0865 11.0865 11.1288 11.1288 11.1647 11.1647 11.3973 11.3973 11.4904 11.4904 k = 0.5000 0.5000 0.2414 ( 6936 PWs) bands (ev): 1.7272 1.7272 1.7297 1.7297 1.7608 1.7608 1.7671 1.7671 3.3896 3.3896 3.4334 3.4334 3.4664 3.4664 3.4952 3.4952 3.5030 3.5030 3.5284 3.5284 4.5045 4.5045 4.5105 4.5105 6.8626 6.8626 7.0046 7.0046 8.3881 8.3881 8.4243 8.4243 8.8389 8.8389 8.9515 8.9515 9.4446 9.4446 9.5042 9.5042 9.5588 9.5588 9.5610 9.5610 9.8571 9.8571 9.9525 9.9525 11.0282 11.0282 11.1368 11.1368 11.1682 11.1682 11.3657 11.3657 11.5081 11.5081 k = 0.5000 0.5000 0.2586 ( 6936 PWs) bands (ev): 1.7281 1.7281 1.7305 1.7305 1.7584 1.7584 1.7647 1.7647 3.3945 3.3945 3.4330 3.4330 3.4653 3.4653 3.4906 3.4906 3.5014 3.5014 3.5212 3.5212 4.5210 4.5210 4.5260 4.5260 6.9254 6.9254 7.0602 7.0602 8.3457 8.3457 8.3792 8.3792 8.8040 8.8040 8.9160 8.9160 9.4671 9.4671 9.5111 9.5111 9.5858 9.5858 9.5873 9.5873 9.9091 9.9091 9.9527 9.9527 10.9744 10.9744 11.1472 11.1472 11.1759 11.1759 11.3384 11.3384 11.5263 11.5263 k = 0.5000 0.5000 0.2759 ( 6940 PWs) bands (ev): 1.7289 1.7289 1.7312 1.7312 1.7561 1.7561 1.7623 1.7623 3.3995 3.3995 3.4325 3.4325 3.4642 3.4642 3.4859 3.4859 3.4996 3.4996 3.5142 3.5142 4.5376 4.5376 4.5417 4.5417 6.9907 6.9907 7.1180 7.1180 8.3040 8.3040 8.3349 8.3349 8.7660 8.7660 8.8756 8.8756 9.4910 9.4910 9.5193 9.5193 9.6108 9.6108 9.6155 9.6155 9.9521 9.9521 9.9587 9.9587 10.9284 10.9284 11.1598 11.1598 11.1861 11.1861 11.3155 11.3155 11.5448 11.5448 k = 0.5000 0.5000 0.2931 ( 6928 PWs) bands (ev): 1.7297 1.7297 1.7319 1.7319 1.7538 1.7538 1.7598 1.7598 3.4046 3.4046 3.4322 3.4322 3.4631 3.4631 3.4813 3.4813 3.4977 3.4977 3.5075 3.5075 4.5543 4.5543 4.5575 4.5575 7.0584 7.0584 7.1779 7.1779 8.2636 8.2636 8.2917 8.2917 8.7250 8.7250 8.8305 8.8305 9.5162 9.5162 9.5292 9.5292 9.6358 9.6358 9.6430 9.6430 9.9507 9.9507 10.0033 10.0033 10.8931 10.8931 11.1747 11.1747 11.1984 11.1984 11.2975 11.2975 11.5627 11.5627 k = 0.5000 0.5000 0.3103 ( 6920 PWs) bands (ev): 1.7305 1.7305 1.7326 1.7326 1.7516 1.7516 1.7574 1.7574 3.4097 3.4097 3.4319 3.4319 3.4620 3.4620 3.4768 3.4768 3.4957 3.4957 3.5012 3.5012 4.5708 4.5708 4.5731 4.5731 7.1282 7.1282 7.2394 7.2394 8.2247 8.2247 8.2502 8.2502 8.6808 8.6808 8.7811 8.7811 9.5412 9.5412 9.5423 9.5423 9.6604 9.6604 9.6695 9.6695 9.9481 9.9481 10.0398 10.0398 10.8713 10.8713 11.1919 11.1919 11.2123 11.2123 11.2848 11.2848 11.5795 11.5795 k = 0.5000 0.5000 0.3276 ( 6936 PWs) bands (ev): 1.7312 1.7312 1.7332 1.7332 1.7496 1.7496 1.7551 1.7551 3.4147 3.4147 3.4316 3.4316 3.4609 3.4609 3.4725 3.4725 3.4935 3.4935 3.4953 3.4953 4.5868 4.5868 4.5885 4.5885 7.1997 7.1997 7.3023 7.3023 8.1878 8.1878 8.2106 8.2106 8.6339 8.6339 8.7277 8.7277 9.5555 9.5555 9.5691 9.5691 9.6843 9.6843 9.6947 9.6947 9.9444 9.9444 10.0650 10.0650 10.8659 10.8659 11.2111 11.2111 11.2267 11.2267 11.2784 11.2784 11.5942 11.5942 k = 0.5000 0.5000 0.3448 ( 6936 PWs) bands (ev): 1.7320 1.7320 1.7338 1.7338 1.7477 1.7477 1.7528 1.7528 3.4197 3.4197 3.4316 3.4316 3.4597 3.4597 3.4685 3.4685 3.4899 3.4899 3.4911 3.4911 4.6022 4.6022 4.6033 4.6033 7.2727 7.2727 7.3662 7.3662 8.1534 8.1534 8.1734 8.1734 8.5842 8.5842 8.6707 8.6707 9.5720 9.5720 9.5963 9.5963 9.7073 9.7073 9.7183 9.7183 9.9394 9.9394 10.0768 10.0768 10.8786 10.8786 11.2323 11.2323 11.2394 11.2394 11.2803 11.2803 11.6058 11.6058 k = 0.5000 0.5000 0.3621 ( 6920 PWs) bands (ev): 1.7327 1.7327 1.7344 1.7344 1.7460 1.7460 1.7506 1.7506 3.4244 3.4244 3.4319 3.4319 3.4581 3.4581 3.4650 3.4650 3.4849 3.4849 3.4886 3.4886 4.6167 4.6167 4.6173 4.6173 7.3466 7.3466 7.4307 7.4307 8.1220 8.1220 8.1390 8.1390 8.5321 8.5321 8.6103 8.6103 9.5910 9.5910 9.6238 9.6238 9.7290 9.7290 9.7401 9.7401 9.9331 9.9331 10.0750 10.0750 10.9090 10.9090 11.2492 11.2492 11.2553 11.2553 11.2917 11.2917 11.6131 11.6131 k = 0.5000 0.5000 0.3793 ( 6924 PWs) bands (ev): 1.7333 1.7333 1.7350 1.7350 1.7444 1.7444 1.7485 1.7485 3.4282 3.4282 3.4331 3.4331 3.4559 3.4559 3.4626 3.4626 3.4805 3.4805 3.4859 3.4859 4.6301 4.6301 4.6303 4.6303 7.4212 7.4212 7.4953 7.4953 8.0940 8.0940 8.1080 8.1080 8.4779 8.4779 8.5471 8.5471 9.6124 9.6124 9.6511 9.6511 9.7492 9.7492 9.7599 9.7599 9.9252 9.9252 10.0611 10.0611 10.9549 10.9549 11.2583 11.2583 11.2796 11.2796 11.3099 11.3099 11.6145 11.6145 k = 0.5000 0.5000 0.3966 ( 6916 PWs) bands (ev): 1.7340 1.7340 1.7355 1.7355 1.7430 1.7430 1.7466 1.7466 3.4301 3.4301 3.4363 3.4363 3.4531 3.4531 3.4612 3.4612 3.4765 3.4765 3.4830 3.4830 4.6421 4.6421 4.6422 4.6422 7.4956 7.4956 7.5594 7.5594 8.0700 8.0700 8.0809 8.0809 8.4219 8.4219 8.4815 8.4815 9.6362 9.6362 9.6782 9.6782 9.7676 9.7676 9.7774 9.7774 9.9158 9.9158 10.0378 10.0378 11.0127 11.0127 11.2696 11.2696 11.3048 11.3048 11.3317 11.3317 11.6082 11.6082 k = 0.5000 0.5000 0.4138 ( 6900 PWs) bands (ev): 1.7346 1.7346 1.7360 1.7360 1.7419 1.7419 1.7448 1.7448 3.4310 3.4310 3.4407 3.4407 3.4500 3.4500 3.4605 3.4605 3.4730 3.4730 3.4800 3.4800 4.6526 4.6526 4.6528 4.6528 7.5691 7.5691 7.6220 7.6220 8.0510 8.0510 8.0584 8.0584 8.3645 8.3645 8.4140 8.4140 9.6624 9.6624 9.7047 9.7047 9.7838 9.7838 9.7924 9.7924 9.9048 9.9048 10.0080 10.0080 11.0786 11.0786 11.2846 11.2846 11.3302 11.3302 11.3550 11.3550 11.5920 11.5920 k = 0.5000 0.5000 0.4310 ( 6900 PWs) bands (ev): 1.7352 1.7352 1.7365 1.7365 1.7409 1.7409 1.7431 1.7431 3.4318 3.4318 3.4452 3.4452 3.4469 3.4469 3.4602 3.4602 3.4700 3.4700 3.4768 3.4768 4.6614 4.6614 4.6617 4.6617 7.6402 7.6402 7.6817 7.6817 8.0380 8.0380 8.0417 8.0417 8.3064 8.3064 8.3455 8.3455 9.6908 9.6908 9.7305 9.7305 9.7977 9.7977 9.8048 9.8048 9.8920 9.8920 9.9740 9.9740 11.1488 11.1488 11.3037 11.3037 11.3546 11.3546 11.3785 11.3785 11.5654 11.5654 k = 0.5000 0.5000 0.4483 ( 6872 PWs) bands (ev): 1.7359 1.7359 1.7369 1.7369 1.7400 1.7400 1.7417 1.7417 3.4328 3.4328 3.4440 3.4440 3.4496 3.4496 3.4603 3.4603 3.4675 3.4675 3.4734 3.4734 4.6685 4.6685 4.6688 4.6688 7.7062 7.7062 7.7358 7.7358 8.0328 8.0328 8.0328 8.0328 8.2484 8.2484 8.2768 8.2768 9.7214 9.7214 9.7553 9.7553 9.8090 9.8090 9.8143 9.8143 9.8777 9.8777 9.9376 9.9376 11.2195 11.2195 11.3276 11.3276 11.3762 11.3762 11.4009 11.4009 11.5317 11.5317 k = 0.5000 0.5000 0.4655 ( 6872 PWs) bands (ev): 1.7366 1.7366 1.7374 1.7374 1.7393 1.7393 1.7404 1.7404 3.4339 3.4339 3.4414 3.4414 3.4540 3.4540 3.4606 3.4606 3.4653 3.4653 3.4699 3.4699 4.6737 4.6737 4.6739 4.6739 7.7624 7.7624 7.7803 7.7803 8.0352 8.0352 8.0385 8.0385 8.1918 8.1918 8.2095 8.2095 9.7539 9.7539 9.7788 9.7788 9.8176 9.8176 9.8209 9.8209 9.8617 9.8617 9.9001 9.9001 11.2862 11.2862 11.3577 11.3577 11.3916 11.3916 11.4205 11.4205 11.4969 11.4969 k = 0.5000 0.5000 0.4828 ( 6872 PWs) bands (ev): 1.7374 1.7374 1.7378 1.7378 1.7387 1.7387 1.7392 1.7392 3.4354 3.4354 3.4391 3.4391 3.4582 3.4582 3.4613 3.4613 3.4636 3.4636 3.4662 3.4662 4.6769 4.6769 4.6770 4.6770 7.8016 7.8016 7.8094 7.8094 8.0542 8.0542 8.0581 8.0581 8.1387 8.1387 8.1466 8.1466 9.7878 9.7878 9.8005 9.8005 9.8236 9.8236 9.8243 9.8243 9.8445 9.8445 9.8628 9.8628 11.3410 11.3410 11.3948 11.3948 11.3981 11.3981 11.4361 11.4361 11.4675 11.4675 k = 0.5000 0.5000 0.5000 ( 6872 PWs) bands (ev): 1.7382 1.7382 1.7382 1.7382 1.7382 1.7382 1.7382 1.7382 3.4371 3.4371 3.4371 3.4371 3.4623 3.4623 3.4623 3.4623 3.4623 3.4623 3.4623 3.4623 4.6780 4.6780 4.6780 4.6780 7.8176 7.8176 7.8176 7.8176 8.0926 8.0926 8.0926 8.0926 8.0926 8.0926 8.0926 8.0926 9.8147 9.8147 9.8147 9.8147 9.8294 9.8294 9.8294 9.8294 9.8294 9.8294 9.8294 9.8294 11.3778 11.3778 11.3778 11.3778 11.4491 11.4491 11.4491 11.4491 11.4491 11.4491 Writing output data file Zr3Hg.save init_run : 0.24s CPU 0.39s WALL ( 1 calls) electrons : 336.17s CPU 340.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 336.16s CPU 340.19s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 222 calls) cegterg : 310.49s CPU 313.97s WALL ( 667 calls) Called by sum_band: Called by *egterg: h_psi : 177.48s CPU 179.82s WALL ( 12101 calls) s_psi : 8.61s CPU 8.58s WALL ( 12101 calls) g_psi : 0.56s CPU 0.63s WALL ( 11212 calls) cdiaghg : 100.98s CPU 101.91s WALL ( 11434 calls) cegterg:over : 15.53s CPU 15.67s WALL ( 11212 calls) cegterg:upda : 15.66s CPU 15.87s WALL ( 11212 calls) cegterg:last : 7.14s CPU 7.14s WALL ( 1752 calls) cdiaghg:chol : 5.72s CPU 5.87s WALL ( 11434 calls) cdiaghg:inve : 4.28s CPU 4.10s WALL ( 11434 calls) cdiaghg:para : 6.30s CPU 6.47s WALL ( 22868 calls) Called by h_psi: h_psi:vloc : 152.53s CPU 154.60s WALL ( 12101 calls) h_psi:vnl : 24.31s CPU 24.56s WALL ( 12101 calls) add_vuspsi : 11.96s CPU 11.95s WALL ( 12101 calls) General routines calbec : 12.27s CPU 12.58s WALL ( 12101 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 140.90s CPU 143.06s WALL ( 1257188 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.19s CPU 0.24s WALL ( 444 calls) Parallel routines fft_scatter : 55.00s CPU 55.84s WALL ( 1257211 calls) PWSCF : 5m52.60s CPU 6m 4.42s WALL This run was terminated on: 19:52: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=