Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:12:15 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: ./Ag3SI.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 34 34 10 918 918 148 Max 35 35 11 923 923 151 Sum 1245 1245 373 33131 33131 5377 bravais-lattice index = 14 lattice parameter (alat) = 9.2408 a.u. unit-cell volume = 789.0837 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 184.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.240760 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 253 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 2) = ( 0.0000000 0.0151515 -0.0000000), wk = 0.0039526 k( 3) = ( 0.0000000 0.0303030 -0.0000000), wk = 0.0039526 k( 4) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0039526 k( 5) = ( 0.0000000 0.0606061 -0.0000000), wk = 0.0039526 k( 6) = ( 0.0000000 0.0757576 -0.0000000), wk = 0.0039526 k( 7) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0039526 k( 8) = ( 0.0000000 0.1060606 -0.0000000), wk = 0.0039526 k( 9) = ( 0.0000000 0.1212121 -0.0000000), wk = 0.0039526 k( 10) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0039526 k( 11) = ( 0.0000000 0.1515151 -0.0000000), wk = 0.0039526 k( 12) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0039526 k( 13) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0039526 k( 14) = ( 0.0000000 0.1969697 -0.0000000), wk = 0.0039526 k( 15) = ( 0.0000000 0.2121212 -0.0000000), wk = 0.0039526 k( 16) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0039526 k( 17) = ( 0.0000000 0.2424242 -0.0000000), wk = 0.0039526 k( 18) = ( 0.0000000 0.2575758 -0.0000000), wk = 0.0039526 k( 19) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0039526 k( 20) = ( 0.0000000 0.2878788 -0.0000000), wk = 0.0039526 k( 21) = ( 0.0000000 0.3030303 -0.0000000), wk = 0.0039526 k( 22) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0039526 k( 23) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0039526 k( 24) = ( 0.0000000 0.3484849 -0.0000000), wk = 0.0039526 k( 25) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0039526 k( 26) = ( 0.0000000 0.3787879 -0.0000000), wk = 0.0039526 k( 27) = ( 0.0000000 0.3939394 -0.0000000), wk = 0.0039526 k( 28) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0039526 k( 29) = ( 0.0000000 0.4242424 -0.0000000), wk = 0.0039526 k( 30) = ( 0.0000000 0.4393939 -0.0000000), wk = 0.0039526 k( 31) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0039526 k( 32) = ( 0.0000000 0.4696970 -0.0000000), wk = 0.0039526 k( 33) = ( 0.0000000 0.4848485 -0.0000000), wk = 0.0039526 k( 34) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0039526 k( 35) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0039526 k( 36) = ( 0.0151515 0.5000000 -0.0000000), wk = 0.0039526 k( 37) = ( 0.0303030 0.5000000 -0.0000000), wk = 0.0039526 k( 38) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0039526 k( 39) = ( 0.0606061 0.5000000 -0.0000000), wk = 0.0039526 k( 40) = ( 0.0757576 0.5000000 -0.0000000), wk = 0.0039526 k( 41) = ( 0.0909091 0.5000000 -0.0000000), wk = 0.0039526 k( 42) = ( 0.1060606 0.5000000 -0.0000000), wk = 0.0039526 k( 43) = ( 0.1212121 0.5000000 -0.0000000), wk = 0.0039526 k( 44) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0039526 k( 45) = ( 0.1515151 0.5000000 -0.0000000), wk = 0.0039526 k( 46) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0039526 k( 47) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0039526 k( 48) = ( 0.1969697 0.5000000 -0.0000000), wk = 0.0039526 k( 49) = ( 0.2121212 0.5000000 -0.0000000), wk = 0.0039526 k( 50) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0039526 k( 51) = ( 0.2424242 0.5000000 -0.0000000), wk = 0.0039526 k( 52) = ( 0.2575758 0.5000000 -0.0000000), wk = 0.0039526 k( 53) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0039526 k( 54) = ( 0.2878788 0.5000000 -0.0000000), wk = 0.0039526 k( 55) = ( 0.3030303 0.5000000 -0.0000000), wk = 0.0039526 k( 56) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0039526 k( 57) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0039526 k( 58) = ( 0.3484849 0.5000000 -0.0000000), wk = 0.0039526 k( 59) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0039526 k( 60) = ( 0.3787879 0.5000000 -0.0000000), wk = 0.0039526 k( 61) = ( 0.3939394 0.5000000 -0.0000000), wk = 0.0039526 k( 62) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0039526 k( 63) = ( 0.4242424 0.5000000 -0.0000000), wk = 0.0039526 k( 64) = ( 0.4393939 0.5000000 -0.0000000), wk = 0.0039526 k( 65) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0039526 k( 66) = ( 0.4696970 0.5000000 -0.0000000), wk = 0.0039526 k( 67) = ( 0.4848485 0.5000000 -0.0000000), wk = 0.0039526 k( 68) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0039526 k( 69) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0039526 k( 70) = ( 0.4891304 0.4891304 -0.0000000), wk = 0.0039526 k( 71) = ( 0.4782609 0.4782609 -0.0000000), wk = 0.0039526 k( 72) = ( 0.4673913 0.4673913 -0.0000000), wk = 0.0039526 k( 73) = ( 0.4565217 0.4565217 -0.0000000), wk = 0.0039526 k( 74) = ( 0.4456522 0.4456522 -0.0000000), wk = 0.0039526 k( 75) = ( 0.4347826 0.4347826 -0.0000000), wk = 0.0039526 k( 76) = ( 0.4239130 0.4239130 -0.0000000), wk = 0.0039526 k( 77) = ( 0.4130435 0.4130435 -0.0000000), wk = 0.0039526 k( 78) = ( 0.4021739 0.4021739 -0.0000000), wk = 0.0039526 k( 79) = ( 0.3913044 0.3913043 -0.0000000), wk = 0.0039526 k( 80) = ( 0.3804348 0.3804348 -0.0000000), wk = 0.0039526 k( 81) = ( 0.3695652 0.3695652 -0.0000000), wk = 0.0039526 k( 82) = ( 0.3586956 0.3586956 -0.0000000), wk = 0.0039526 k( 83) = ( 0.3478261 0.3478261 -0.0000000), wk = 0.0039526 k( 84) = ( 0.3369565 0.3369565 -0.0000000), wk = 0.0039526 k( 85) = ( 0.3260870 0.3260870 -0.0000000), wk = 0.0039526 k( 86) = ( 0.3152174 0.3152174 -0.0000000), wk = 0.0039526 k( 87) = ( 0.3043478 0.3043478 -0.0000000), wk = 0.0039526 k( 88) = ( 0.2934783 0.2934783 -0.0000000), wk = 0.0039526 k( 89) = ( 0.2826087 0.2826087 -0.0000000), wk = 0.0039526 k( 90) = ( 0.2717391 0.2717391 -0.0000000), wk = 0.0039526 k( 91) = ( 0.2608696 0.2608696 -0.0000000), wk = 0.0039526 k( 92) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039526 k( 93) = ( 0.2391304 0.2391304 -0.0000000), wk = 0.0039526 k( 94) = ( 0.2282609 0.2282609 -0.0000000), wk = 0.0039526 k( 95) = ( 0.2173913 0.2173913 -0.0000000), wk = 0.0039526 k( 96) = ( 0.2065217 0.2065217 -0.0000000), wk = 0.0039526 k( 97) = ( 0.1956522 0.1956522 -0.0000000), wk = 0.0039526 k( 98) = ( 0.1847826 0.1847826 -0.0000000), wk = 0.0039526 k( 99) = ( 0.1739130 0.1739130 -0.0000000), wk = 0.0039526 k( 100) = ( 0.1630435 0.1630435 -0.0000000), wk = 0.0039526 k( 101) = ( 0.1521739 0.1521739 -0.0000000), wk = 0.0039526 k( 102) = ( 0.1413043 0.1413043 -0.0000000), wk = 0.0039526 k( 103) = ( 0.1304348 0.1304348 -0.0000000), wk = 0.0039526 k( 104) = ( 0.1195652 0.1195652 -0.0000000), wk = 0.0039526 k( 105) = ( 0.1086957 0.1086956 -0.0000000), wk = 0.0039526 k( 106) = ( 0.0978261 0.0978261 -0.0000000), wk = 0.0039526 k( 107) = ( 0.0869565 0.0869565 -0.0000000), wk = 0.0039526 k( 108) = ( 0.0760870 0.0760870 -0.0000000), wk = 0.0039526 k( 109) = ( 0.0652174 0.0652174 -0.0000000), wk = 0.0039526 k( 110) = ( 0.0543478 0.0543478 -0.0000000), wk = 0.0039526 k( 111) = ( 0.0434783 0.0434783 -0.0000000), wk = 0.0039526 k( 112) = ( 0.0326087 0.0326087 -0.0000000), wk = 0.0039526 k( 113) = ( 0.0217391 0.0217391 -0.0000000), wk = 0.0039526 k( 114) = ( 0.0108696 0.0108696 -0.0000000), wk = 0.0039526 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 117) = ( 0.0089286 0.0089286 0.0089286), wk = 0.0039526 k( 118) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0039526 k( 119) = ( 0.0267857 0.0267857 0.0267857), wk = 0.0039526 k( 120) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0039526 k( 121) = ( 0.0446429 0.0446429 0.0446429), wk = 0.0039526 k( 122) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0039526 k( 123) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039526 k( 124) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0039526 k( 125) = ( 0.0803571 0.0803571 0.0803571), wk = 0.0039526 k( 126) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0039526 k( 127) = ( 0.0982143 0.0982143 0.0982143), wk = 0.0039526 k( 128) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0039526 k( 129) = ( 0.1160714 0.1160714 0.1160714), wk = 0.0039526 k( 130) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039526 k( 131) = ( 0.1339286 0.1339286 0.1339286), wk = 0.0039526 k( 132) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0039526 k( 133) = ( 0.1517857 0.1517857 0.1517857), wk = 0.0039526 k( 134) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0039526 k( 135) = ( 0.1696429 0.1696429 0.1696429), wk = 0.0039526 k( 136) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0039526 k( 137) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039526 k( 138) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0039526 k( 139) = ( 0.2053571 0.2053571 0.2053571), wk = 0.0039526 k( 140) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0039526 k( 141) = ( 0.2232143 0.2232143 0.2232143), wk = 0.0039526 k( 142) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0039526 k( 143) = ( 0.2410714 0.2410714 0.2410714), wk = 0.0039526 k( 144) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039526 k( 145) = ( 0.2589286 0.2589286 0.2589286), wk = 0.0039526 k( 146) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0039526 k( 147) = ( 0.2767857 0.2767857 0.2767857), wk = 0.0039526 k( 148) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0039526 k( 149) = ( 0.2946429 0.2946429 0.2946429), wk = 0.0039526 k( 150) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0039526 k( 151) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039526 k( 152) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0039526 k( 153) = ( 0.3303571 0.3303571 0.3303571), wk = 0.0039526 k( 154) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0039526 k( 155) = ( 0.3482143 0.3482143 0.3482143), wk = 0.0039526 k( 156) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0039526 k( 157) = ( 0.3660714 0.3660714 0.3660714), wk = 0.0039526 k( 158) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039526 k( 159) = ( 0.3839286 0.3839286 0.3839286), wk = 0.0039526 k( 160) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0039526 k( 161) = ( 0.4017857 0.4017857 0.4017857), wk = 0.0039526 k( 162) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0039526 k( 163) = ( 0.4196429 0.4196429 0.4196429), wk = 0.0039526 k( 164) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0039526 k( 165) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039526 k( 166) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0039526 k( 167) = ( 0.4553571 0.4553571 0.4553571), wk = 0.0039526 k( 168) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0039526 k( 169) = ( 0.4732143 0.4732143 0.4732143), wk = 0.0039526 k( 170) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0039526 k( 171) = ( 0.4910714 0.4910714 0.4910714), wk = 0.0039526 k( 172) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039526 k( 173) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039526 k( 174) = ( 0.4891304 0.5000000 0.4891304), wk = 0.0039526 k( 175) = ( 0.4782609 0.5000000 0.4782609), wk = 0.0039526 k( 176) = ( 0.4673913 0.5000000 0.4673913), wk = 0.0039526 k( 177) = ( 0.4565217 0.5000000 0.4565217), wk = 0.0039526 k( 178) = ( 0.4456522 0.5000000 0.4456522), wk = 0.0039526 k( 179) = ( 0.4347826 0.5000000 0.4347826), wk = 0.0039526 k( 180) = ( 0.4239130 0.5000000 0.4239130), wk = 0.0039526 k( 181) = ( 0.4130435 0.5000000 0.4130435), wk = 0.0039526 k( 182) = ( 0.4021739 0.5000000 0.4021739), wk = 0.0039526 k( 183) = ( 0.3913044 0.5000000 0.3913043), wk = 0.0039526 k( 184) = ( 0.3804348 0.5000000 0.3804348), wk = 0.0039526 k( 185) = ( 0.3695652 0.5000000 0.3695652), wk = 0.0039526 k( 186) = ( 0.3586956 0.5000000 0.3586956), wk = 0.0039526 k( 187) = ( 0.3478261 0.5000000 0.3478261), wk = 0.0039526 k( 188) = ( 0.3369565 0.5000000 0.3369565), wk = 0.0039526 k( 189) = ( 0.3260870 0.5000000 0.3260870), wk = 0.0039526 k( 190) = ( 0.3152174 0.5000000 0.3152174), wk = 0.0039526 k( 191) = ( 0.3043478 0.5000000 0.3043478), wk = 0.0039526 k( 192) = ( 0.2934783 0.5000000 0.2934783), wk = 0.0039526 k( 193) = ( 0.2826087 0.5000000 0.2826087), wk = 0.0039526 k( 194) = ( 0.2717391 0.5000000 0.2717391), wk = 0.0039526 k( 195) = ( 0.2608696 0.5000000 0.2608696), wk = 0.0039526 k( 196) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0039526 k( 197) = ( 0.2391304 0.5000000 0.2391304), wk = 0.0039526 k( 198) = ( 0.2282609 0.5000000 0.2282609), wk = 0.0039526 k( 199) = ( 0.2173913 0.5000000 0.2173913), wk = 0.0039526 k( 200) = ( 0.2065217 0.5000000 0.2065217), wk = 0.0039526 k( 201) = ( 0.1956522 0.5000000 0.1956522), wk = 0.0039526 k( 202) = ( 0.1847826 0.5000000 0.1847826), wk = 0.0039526 k( 203) = ( 0.1739130 0.5000000 0.1739130), wk = 0.0039526 k( 204) = ( 0.1630435 0.5000000 0.1630435), wk = 0.0039526 k( 205) = ( 0.1521739 0.5000000 0.1521739), wk = 0.0039526 k( 206) = ( 0.1413043 0.5000000 0.1413043), wk = 0.0039526 k( 207) = ( 0.1304348 0.5000000 0.1304348), wk = 0.0039526 k( 208) = ( 0.1195652 0.5000000 0.1195652), wk = 0.0039526 k( 209) = ( 0.1086957 0.5000000 0.1086956), wk = 0.0039526 k( 210) = ( 0.0978261 0.5000000 0.0978261), wk = 0.0039526 k( 211) = ( 0.0869565 0.5000000 0.0869565), wk = 0.0039526 k( 212) = ( 0.0760870 0.5000000 0.0760870), wk = 0.0039526 k( 213) = ( 0.0652174 0.5000000 0.0652174), wk = 0.0039526 k( 214) = ( 0.0543478 0.5000000 0.0543478), wk = 0.0039526 k( 215) = ( 0.0434783 0.5000000 0.0434783), wk = 0.0039526 k( 216) = ( 0.0326087 0.5000000 0.0326087), wk = 0.0039526 k( 217) = ( 0.0217391 0.5000000 0.0217391), wk = 0.0039526 k( 218) = ( 0.0108696 0.5000000 0.0108696), wk = 0.0039526 k( 219) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0039526 k( 220) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0039526 k( 221) = ( 0.5000000 0.5000000 0.0151515), wk = 0.0039526 k( 222) = ( 0.5000000 0.5000000 0.0303030), wk = 0.0039526 k( 223) = ( 0.5000000 0.5000000 0.0454545), wk = 0.0039526 k( 224) = ( 0.5000000 0.5000000 0.0606061), wk = 0.0039526 k( 225) = ( 0.5000000 0.5000000 0.0757576), wk = 0.0039526 k( 226) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0039526 k( 227) = ( 0.5000000 0.5000000 0.1060606), wk = 0.0039526 k( 228) = ( 0.5000000 0.5000000 0.1212121), wk = 0.0039526 k( 229) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0039526 k( 230) = ( 0.5000000 0.5000000 0.1515151), wk = 0.0039526 k( 231) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0039526 k( 232) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0039526 k( 233) = ( 0.5000000 0.5000000 0.1969697), wk = 0.0039526 k( 234) = ( 0.5000000 0.5000000 0.2121212), wk = 0.0039526 k( 235) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0039526 k( 236) = ( 0.5000000 0.5000000 0.2424242), wk = 0.0039526 k( 237) = ( 0.5000000 0.5000000 0.2575758), wk = 0.0039526 k( 238) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0039526 k( 239) = ( 0.5000000 0.5000000 0.2878788), wk = 0.0039526 k( 240) = ( 0.5000000 0.5000000 0.3030303), wk = 0.0039526 k( 241) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0039526 k( 242) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0039526 k( 243) = ( 0.5000000 0.5000000 0.3484848), wk = 0.0039526 k( 244) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0039526 k( 245) = ( 0.5000000 0.5000000 0.3787879), wk = 0.0039526 k( 246) = ( 0.5000000 0.5000000 0.3939394), wk = 0.0039526 k( 247) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0039526 k( 248) = ( 0.5000000 0.5000000 0.4242424), wk = 0.0039526 k( 249) = ( 0.5000000 0.5000000 0.4393939), wk = 0.0039526 k( 250) = ( 0.5000000 0.5000000 0.4545454), wk = 0.0039526 k( 251) = ( 0.5000000 0.5000000 0.4696970), wk = 0.0039526 k( 252) = ( 0.5000000 0.5000000 0.4848485), wk = 0.0039526 k( 253) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039526 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 2) = ( 0.0000000 0.0151515 0.0000000), wk = 0.0039526 k( 3) = ( 0.0000000 0.0303030 0.0000000), wk = 0.0039526 k( 4) = ( 0.0000000 0.0454546 0.0000000), wk = 0.0039526 k( 5) = ( 0.0000000 0.0606061 0.0000000), wk = 0.0039526 k( 6) = ( 0.0000000 0.0757576 0.0000000), wk = 0.0039526 k( 7) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0039526 k( 8) = ( 0.0000000 0.1060606 0.0000000), wk = 0.0039526 k( 9) = ( 0.0000000 0.1212121 0.0000000), wk = 0.0039526 k( 10) = ( 0.0000000 0.1363636 0.0000000), wk = 0.0039526 k( 11) = ( 0.0000000 0.1515151 0.0000000), wk = 0.0039526 k( 12) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0039526 k( 13) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0039526 k( 14) = ( 0.0000000 0.1969697 0.0000000), wk = 0.0039526 k( 15) = ( 0.0000000 0.2121212 0.0000000), wk = 0.0039526 k( 16) = ( 0.0000000 0.2272727 0.0000000), wk = 0.0039526 k( 17) = ( 0.0000000 0.2424242 0.0000000), wk = 0.0039526 k( 18) = ( 0.0000000 0.2575758 0.0000000), wk = 0.0039526 k( 19) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0039526 k( 20) = ( 0.0000000 0.2878788 0.0000000), wk = 0.0039526 k( 21) = ( 0.0000000 0.3030303 0.0000000), wk = 0.0039526 k( 22) = ( 0.0000000 0.3181818 0.0000000), wk = 0.0039526 k( 23) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0039526 k( 24) = ( 0.0000000 0.3484849 0.0000000), wk = 0.0039526 k( 25) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0039526 k( 26) = ( 0.0000000 0.3787879 0.0000000), wk = 0.0039526 k( 27) = ( 0.0000000 0.3939394 0.0000000), wk = 0.0039526 k( 28) = ( 0.0000000 0.4090909 0.0000000), wk = 0.0039526 k( 29) = ( 0.0000000 0.4242424 0.0000000), wk = 0.0039526 k( 30) = ( 0.0000000 0.4393939 0.0000000), wk = 0.0039526 k( 31) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0039526 k( 32) = ( 0.0000000 0.4696970 0.0000000), wk = 0.0039526 k( 33) = ( 0.0000000 0.4848485 0.0000000), wk = 0.0039526 k( 34) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0039526 k( 35) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0039526 k( 36) = ( 0.0151515 0.5000000 0.0000000), wk = 0.0039526 k( 37) = ( 0.0303030 0.5000000 0.0000000), wk = 0.0039526 k( 38) = ( 0.0454546 0.5000000 0.0000000), wk = 0.0039526 k( 39) = ( 0.0606061 0.5000000 0.0000000), wk = 0.0039526 k( 40) = ( 0.0757576 0.5000000 0.0000000), wk = 0.0039526 k( 41) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0039526 k( 42) = ( 0.1060606 0.5000000 0.0000000), wk = 0.0039526 k( 43) = ( 0.1212121 0.5000000 0.0000000), wk = 0.0039526 k( 44) = ( 0.1363636 0.5000000 0.0000000), wk = 0.0039526 k( 45) = ( 0.1515151 0.5000000 0.0000000), wk = 0.0039526 k( 46) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0039526 k( 47) = ( 0.1818182 0.5000000 0.0000000), wk = 0.0039526 k( 48) = ( 0.1969697 0.5000000 0.0000000), wk = 0.0039526 k( 49) = ( 0.2121212 0.5000000 0.0000000), wk = 0.0039526 k( 50) = ( 0.2272727 0.5000000 0.0000000), wk = 0.0039526 k( 51) = ( 0.2424242 0.5000000 0.0000000), wk = 0.0039526 k( 52) = ( 0.2575758 0.5000000 0.0000000), wk = 0.0039526 k( 53) = ( 0.2727273 0.5000000 0.0000000), wk = 0.0039526 k( 54) = ( 0.2878788 0.5000000 -0.0000000), wk = 0.0039526 k( 55) = ( 0.3030303 0.5000000 0.0000000), wk = 0.0039526 k( 56) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0039526 k( 57) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0039526 k( 58) = ( 0.3484849 0.5000000 0.0000000), wk = 0.0039526 k( 59) = ( 0.3636364 0.5000000 0.0000000), wk = 0.0039526 k( 60) = ( 0.3787879 0.5000000 0.0000000), wk = 0.0039526 k( 61) = ( 0.3939394 0.5000000 0.0000000), wk = 0.0039526 k( 62) = ( 0.4090909 0.5000000 0.0000000), wk = 0.0039526 k( 63) = ( 0.4242424 0.5000000 0.0000000), wk = 0.0039526 k( 64) = ( 0.4393939 0.5000000 0.0000000), wk = 0.0039526 k( 65) = ( 0.4545455 0.5000000 0.0000000), wk = 0.0039526 k( 66) = ( 0.4696970 0.5000000 0.0000000), wk = 0.0039526 k( 67) = ( 0.4848485 0.5000000 0.0000000), wk = 0.0039526 k( 68) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0039526 k( 69) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0039526 k( 70) = ( 0.4891304 0.4891304 0.0000000), wk = 0.0039526 k( 71) = ( 0.4782609 0.4782609 0.0000000), wk = 0.0039526 k( 72) = ( 0.4673913 0.4673913 0.0000000), wk = 0.0039526 k( 73) = ( 0.4565217 0.4565217 0.0000000), wk = 0.0039526 k( 74) = ( 0.4456522 0.4456522 0.0000000), wk = 0.0039526 k( 75) = ( 0.4347826 0.4347826 0.0000000), wk = 0.0039526 k( 76) = ( 0.4239130 0.4239130 -0.0000000), wk = 0.0039526 k( 77) = ( 0.4130435 0.4130435 0.0000000), wk = 0.0039526 k( 78) = ( 0.4021739 0.4021739 0.0000000), wk = 0.0039526 k( 79) = ( 0.3913044 0.3913044 -0.0000000), wk = 0.0039526 k( 80) = ( 0.3804348 0.3804348 -0.0000000), wk = 0.0039526 k( 81) = ( 0.3695652 0.3695652 0.0000000), wk = 0.0039526 k( 82) = ( 0.3586956 0.3586956 0.0000000), wk = 0.0039526 k( 83) = ( 0.3478261 0.3478261 -0.0000000), wk = 0.0039526 k( 84) = ( 0.3369565 0.3369565 0.0000000), wk = 0.0039526 k( 85) = ( 0.3260870 0.3260870 0.0000000), wk = 0.0039526 k( 86) = ( 0.3152174 0.3152174 0.0000000), wk = 0.0039526 k( 87) = ( 0.3043478 0.3043478 0.0000000), wk = 0.0039526 k( 88) = ( 0.2934783 0.2934783 0.0000000), wk = 0.0039526 k( 89) = ( 0.2826087 0.2826087 0.0000000), wk = 0.0039526 k( 90) = ( 0.2717391 0.2717391 0.0000000), wk = 0.0039526 k( 91) = ( 0.2608696 0.2608696 0.0000000), wk = 0.0039526 k( 92) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039526 k( 93) = ( 0.2391304 0.2391304 0.0000000), wk = 0.0039526 k( 94) = ( 0.2282609 0.2282609 0.0000000), wk = 0.0039526 k( 95) = ( 0.2173913 0.2173913 0.0000000), wk = 0.0039526 k( 96) = ( 0.2065217 0.2065217 0.0000000), wk = 0.0039526 k( 97) = ( 0.1956522 0.1956522 0.0000000), wk = 0.0039526 k( 98) = ( 0.1847826 0.1847826 0.0000000), wk = 0.0039526 k( 99) = ( 0.1739130 0.1739130 0.0000000), wk = 0.0039526 k( 100) = ( 0.1630435 0.1630435 0.0000000), wk = 0.0039526 k( 101) = ( 0.1521739 0.1521739 0.0000000), wk = 0.0039526 k( 102) = ( 0.1413043 0.1413043 0.0000000), wk = 0.0039526 k( 103) = ( 0.1304348 0.1304348 0.0000000), wk = 0.0039526 k( 104) = ( 0.1195652 0.1195652 0.0000000), wk = 0.0039526 k( 105) = ( 0.1086957 0.1086957 0.0000000), wk = 0.0039526 k( 106) = ( 0.0978261 0.0978261 0.0000000), wk = 0.0039526 k( 107) = ( 0.0869565 0.0869565 0.0000000), wk = 0.0039526 k( 108) = ( 0.0760870 0.0760870 0.0000000), wk = 0.0039526 k( 109) = ( 0.0652174 0.0652174 0.0000000), wk = 0.0039526 k( 110) = ( 0.0543478 0.0543478 0.0000000), wk = 0.0039526 k( 111) = ( 0.0434783 0.0434783 0.0000000), wk = 0.0039526 k( 112) = ( 0.0326087 0.0326087 0.0000000), wk = 0.0039526 k( 113) = ( 0.0217391 0.0217391 0.0000000), wk = 0.0039526 k( 114) = ( 0.0108696 0.0108696 0.0000000), wk = 0.0039526 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 117) = ( 0.0089286 0.0089286 0.0089286), wk = 0.0039526 k( 118) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0039526 k( 119) = ( 0.0267857 0.0267857 0.0267857), wk = 0.0039526 k( 120) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0039526 k( 121) = ( 0.0446429 0.0446429 0.0446429), wk = 0.0039526 k( 122) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0039526 k( 123) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039526 k( 124) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0039526 k( 125) = ( 0.0803571 0.0803571 0.0803571), wk = 0.0039526 k( 126) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0039526 k( 127) = ( 0.0982143 0.0982143 0.0982143), wk = 0.0039526 k( 128) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0039526 k( 129) = ( 0.1160714 0.1160714 0.1160714), wk = 0.0039526 k( 130) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039526 k( 131) = ( 0.1339286 0.1339286 0.1339286), wk = 0.0039526 k( 132) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0039526 k( 133) = ( 0.1517857 0.1517857 0.1517857), wk = 0.0039526 k( 134) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0039526 k( 135) = ( 0.1696429 0.1696429 0.1696429), wk = 0.0039526 k( 136) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0039526 k( 137) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039526 k( 138) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0039526 k( 139) = ( 0.2053571 0.2053571 0.2053571), wk = 0.0039526 k( 140) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0039526 k( 141) = ( 0.2232143 0.2232143 0.2232143), wk = 0.0039526 k( 142) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0039526 k( 143) = ( 0.2410714 0.2410714 0.2410714), wk = 0.0039526 k( 144) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039526 k( 145) = ( 0.2589286 0.2589286 0.2589286), wk = 0.0039526 k( 146) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0039526 k( 147) = ( 0.2767857 0.2767857 0.2767857), wk = 0.0039526 k( 148) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0039526 k( 149) = ( 0.2946429 0.2946429 0.2946429), wk = 0.0039526 k( 150) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0039526 k( 151) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039526 k( 152) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0039526 k( 153) = ( 0.3303571 0.3303571 0.3303571), wk = 0.0039526 k( 154) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0039526 k( 155) = ( 0.3482143 0.3482143 0.3482143), wk = 0.0039526 k( 156) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0039526 k( 157) = ( 0.3660714 0.3660714 0.3660714), wk = 0.0039526 k( 158) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039526 k( 159) = ( 0.3839286 0.3839286 0.3839286), wk = 0.0039526 k( 160) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0039526 k( 161) = ( 0.4017857 0.4017857 0.4017857), wk = 0.0039526 k( 162) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0039526 k( 163) = ( 0.4196429 0.4196429 0.4196429), wk = 0.0039526 k( 164) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0039526 k( 165) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039526 k( 166) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0039526 k( 167) = ( 0.4553571 0.4553571 0.4553571), wk = 0.0039526 k( 168) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0039526 k( 169) = ( 0.4732143 0.4732143 0.4732143), wk = 0.0039526 k( 170) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0039526 k( 171) = ( 0.4910714 0.4910714 0.4910714), wk = 0.0039526 k( 172) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039526 k( 173) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039526 k( 174) = ( 0.4891304 0.5000000 0.4891304), wk = 0.0039526 k( 175) = ( 0.4782609 0.5000000 0.4782609), wk = 0.0039526 k( 176) = ( 0.4673913 0.5000000 0.4673913), wk = 0.0039526 k( 177) = ( 0.4565217 0.5000000 0.4565217), wk = 0.0039526 k( 178) = ( 0.4456522 0.5000000 0.4456522), wk = 0.0039526 k( 179) = ( 0.4347826 0.5000000 0.4347826), wk = 0.0039526 k( 180) = ( 0.4239130 0.5000000 0.4239130), wk = 0.0039526 k( 181) = ( 0.4130435 0.5000000 0.4130435), wk = 0.0039526 k( 182) = ( 0.4021739 0.5000000 0.4021739), wk = 0.0039526 k( 183) = ( 0.3913044 0.5000000 0.3913044), wk = 0.0039526 k( 184) = ( 0.3804348 0.5000000 0.3804348), wk = 0.0039526 k( 185) = ( 0.3695652 0.5000000 0.3695652), wk = 0.0039526 k( 186) = ( 0.3586956 0.5000000 0.3586956), wk = 0.0039526 k( 187) = ( 0.3478261 0.5000000 0.3478261), wk = 0.0039526 k( 188) = ( 0.3369565 0.5000000 0.3369565), wk = 0.0039526 k( 189) = ( 0.3260870 0.5000000 0.3260870), wk = 0.0039526 k( 190) = ( 0.3152174 0.5000000 0.3152174), wk = 0.0039526 k( 191) = ( 0.3043478 0.5000000 0.3043478), wk = 0.0039526 k( 192) = ( 0.2934783 0.5000000 0.2934783), wk = 0.0039526 k( 193) = ( 0.2826087 0.5000000 0.2826087), wk = 0.0039526 k( 194) = ( 0.2717391 0.5000000 0.2717391), wk = 0.0039526 k( 195) = ( 0.2608696 0.5000000 0.2608696), wk = 0.0039526 k( 196) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0039526 k( 197) = ( 0.2391304 0.5000000 0.2391304), wk = 0.0039526 k( 198) = ( 0.2282609 0.5000000 0.2282609), wk = 0.0039526 k( 199) = ( 0.2173913 0.5000000 0.2173913), wk = 0.0039526 k( 200) = ( 0.2065217 0.5000000 0.2065217), wk = 0.0039526 k( 201) = ( 0.1956522 0.5000000 0.1956522), wk = 0.0039526 k( 202) = ( 0.1847826 0.5000000 0.1847826), wk = 0.0039526 k( 203) = ( 0.1739130 0.5000000 0.1739130), wk = 0.0039526 k( 204) = ( 0.1630435 0.5000000 0.1630435), wk = 0.0039526 k( 205) = ( 0.1521739 0.5000000 0.1521739), wk = 0.0039526 k( 206) = ( 0.1413043 0.5000000 0.1413043), wk = 0.0039526 k( 207) = ( 0.1304348 0.5000000 0.1304348), wk = 0.0039526 k( 208) = ( 0.1195652 0.5000000 0.1195652), wk = 0.0039526 k( 209) = ( 0.1086957 0.5000000 0.1086957), wk = 0.0039526 k( 210) = ( 0.0978261 0.5000000 0.0978261), wk = 0.0039526 k( 211) = ( 0.0869565 0.5000000 0.0869565), wk = 0.0039526 k( 212) = ( 0.0760870 0.5000000 0.0760870), wk = 0.0039526 k( 213) = ( 0.0652174 0.5000000 0.0652174), wk = 0.0039526 k( 214) = ( 0.0543478 0.5000000 0.0543478), wk = 0.0039526 k( 215) = ( 0.0434783 0.5000000 0.0434783), wk = 0.0039526 k( 216) = ( 0.0326087 0.5000000 0.0326087), wk = 0.0039526 k( 217) = ( 0.0217391 0.5000000 0.0217391), wk = 0.0039526 k( 218) = ( 0.0108696 0.5000000 0.0108696), wk = 0.0039526 k( 219) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0039526 k( 220) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0039526 k( 221) = ( 0.5000000 0.5000000 0.0151515), wk = 0.0039526 k( 222) = ( 0.5000000 0.5000000 0.0303030), wk = 0.0039526 k( 223) = ( 0.5000000 0.5000000 0.0454546), wk = 0.0039526 k( 224) = ( 0.5000000 0.5000000 0.0606061), wk = 0.0039526 k( 225) = ( 0.5000000 0.5000000 0.0757576), wk = 0.0039526 k( 226) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0039526 k( 227) = ( 0.5000000 0.5000000 0.1060606), wk = 0.0039526 k( 228) = ( 0.5000000 0.5000000 0.1212121), wk = 0.0039526 k( 229) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0039526 k( 230) = ( 0.5000000 0.5000000 0.1515151), wk = 0.0039526 k( 231) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0039526 k( 232) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0039526 k( 233) = ( 0.5000000 0.5000000 0.1969697), wk = 0.0039526 k( 234) = ( 0.5000000 0.5000000 0.2121212), wk = 0.0039526 k( 235) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0039526 k( 236) = ( 0.5000000 0.5000000 0.2424242), wk = 0.0039526 k( 237) = ( 0.5000000 0.5000000 0.2575758), wk = 0.0039526 k( 238) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0039526 k( 239) = ( 0.5000000 0.5000000 0.2878788), wk = 0.0039526 k( 240) = ( 0.5000000 0.5000000 0.3030303), wk = 0.0039526 k( 241) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0039526 k( 242) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0039526 k( 243) = ( 0.5000000 0.5000000 0.3484849), wk = 0.0039526 k( 244) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0039526 k( 245) = ( 0.5000000 0.5000000 0.3787879), wk = 0.0039526 k( 246) = ( 0.5000000 0.5000000 0.3939394), wk = 0.0039526 k( 247) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0039526 k( 248) = ( 0.5000000 0.5000000 0.4242424), wk = 0.0039526 k( 249) = ( 0.5000000 0.5000000 0.4393939), wk = 0.0039526 k( 250) = ( 0.5000000 0.5000000 0.4545455), wk = 0.0039526 k( 251) = ( 0.5000000 0.5000000 0.4696970), wk = 0.0039526 k( 252) = ( 0.5000000 0.5000000 0.4848485), wk = 0.0039526 k( 253) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039526 Dense grid: 33131 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 236, 56) NL pseudopotentials 0.31 Mb ( 118, 170) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 923) G-vector shells 0.00 Mb ( 245) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 236, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.29 Mb ( 170, 2, 56) The potential is recalculated from file : ./Ag3SI.save/charge-density.dat Starting wfc are 70 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.8 secs Computing kpt #: 2 total cpu time spent up to now is 4.7 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 6.2 secs Computing kpt #: 5 total cpu time spent up to now is 6.9 secs Computing kpt #: 6 total cpu time spent up to now is 7.6 secs Computing kpt #: 7 total cpu time spent up to now is 8.3 secs Computing kpt #: 8 total cpu time spent up to now is 9.0 secs Computing kpt #: 9 total cpu time spent up to now is 9.5 secs Computing kpt #: 10 total cpu time spent up to now is 10.1 secs Computing kpt #: 11 total cpu time spent up to now is 10.6 secs Computing kpt #: 12 total cpu time spent up to now is 11.1 secs Computing kpt #: 13 total cpu time spent up to now is 11.6 secs Computing kpt #: 14 total cpu time spent up to now is 12.2 secs Computing kpt #: 15 total cpu time spent up to now is 12.7 secs Computing kpt #: 16 total cpu time spent up to now is 13.2 secs Computing kpt #: 17 total cpu time spent up to now is 13.7 secs Computing kpt #: 18 total cpu time spent up to now is 14.2 secs Computing kpt #: 19 total cpu time spent up to now is 14.7 secs Computing kpt #: 20 total cpu time spent up to now is 15.1 secs Computing kpt #: 21 total cpu time spent up to now is 15.6 secs Computing kpt #: 22 total cpu time spent up to now is 16.1 secs Computing kpt #: 23 total cpu time spent up to now is 16.5 secs Computing kpt #: 24 total cpu time spent up to now is 17.0 secs Computing kpt #: 25 total cpu time spent up to now is 17.5 secs Computing kpt #: 26 total cpu time spent up to now is 17.9 secs Computing kpt #: 27 total cpu time spent up to now is 18.4 secs Computing kpt #: 28 total cpu time spent up to now is 18.9 secs Computing kpt #: 29 total cpu time spent up to now is 19.3 secs Computing kpt #: 30 total cpu time spent up to now is 19.8 secs Computing kpt #: 31 total cpu time spent up to now is 20.3 secs Computing kpt #: 32 total cpu time spent up to now is 20.7 secs Computing kpt #: 33 total cpu time spent up to now is 21.2 secs Computing kpt #: 34 total cpu time spent up to now is 21.7 secs Computing kpt #: 35 total cpu time spent up to now is 22.2 secs Computing kpt #: 36 total cpu time spent up to now is 22.7 secs Computing kpt #: 37 total cpu time spent up to now is 23.2 secs Computing kpt #: 38 total cpu time spent up to now is 23.7 secs Computing kpt #: 39 total cpu time spent up to now is 24.1 secs Computing kpt #: 40 total cpu time spent up to now is 24.6 secs Computing kpt #: 41 total cpu time spent up to now is 25.1 secs Computing kpt #: 42 total cpu time spent up to now is 25.5 secs Computing kpt #: 43 total cpu time spent up to now is 26.0 secs Computing kpt #: 44 total cpu time spent up to now is 26.4 secs Computing kpt #: 45 total cpu time spent up to now is 26.9 secs Computing kpt #: 46 total cpu time spent up to now is 27.3 secs Computing kpt #: 47 total cpu time spent up to now is 27.7 secs Computing kpt #: 48 total cpu time spent up to now is 28.2 secs Computing kpt #: 49 total cpu time spent up to now is 28.6 secs Computing kpt #: 50 total cpu time spent up to now is 29.0 secs Computing kpt #: 51 total cpu time spent up to now is 29.5 secs Computing kpt #: 52 total cpu time spent up to now is 30.0 secs Computing kpt #: 53 total cpu time spent up to now is 30.4 secs Computing kpt #: 54 total cpu time spent up to now is 30.9 secs Computing kpt #: 55 total cpu time spent up to now is 31.4 secs Computing kpt #: 56 total cpu time spent up to now is 31.8 secs Computing kpt #: 57 total cpu time spent up to now is 32.3 secs Computing kpt #: 58 total cpu time spent up to now is 32.8 secs Computing kpt #: 59 total cpu time spent up to now is 33.3 secs Computing kpt #: 60 total cpu time spent up to now is 33.7 secs Computing kpt #: 61 total cpu time spent up to now is 34.2 secs Computing kpt #: 62 total cpu time spent up to now is 34.7 secs Computing kpt #: 63 total cpu time spent up to now is 35.2 secs Computing kpt #: 64 total cpu time spent up to now is 35.7 secs Computing kpt #: 65 total cpu time spent up to now is 36.2 secs Computing kpt #: 66 total cpu time spent up to now is 36.8 secs Computing kpt #: 67 total cpu time spent up to now is 37.3 secs Computing kpt #: 68 total cpu time spent up to now is 37.8 secs Computing kpt #: 69 total cpu time spent up to now is 38.2 secs Computing kpt #: 70 total cpu time spent up to now is 38.8 secs Computing kpt #: 71 total cpu time spent up to now is 39.3 secs Computing kpt #: 72 total cpu time spent up to now is 39.8 secs Computing kpt #: 73 total cpu time spent up to now is 40.4 secs Computing kpt #: 74 total cpu time spent up to now is 40.9 secs Computing kpt #: 75 total cpu time spent up to now is 41.5 secs Computing kpt #: 76 total cpu time spent up to now is 42.0 secs Computing kpt #: 77 total cpu time spent up to now is 42.6 secs Computing kpt #: 78 total cpu time spent up to now is 43.1 secs Computing kpt #: 79 total cpu time spent up to now is 43.5 secs Computing kpt #: 80 total cpu time spent up to now is 44.0 secs Computing kpt #: 81 total cpu time spent up to now is 44.5 secs Computing kpt #: 82 total cpu time spent up to now is 45.0 secs Computing kpt #: 83 total cpu time spent up to now is 45.5 secs Computing kpt #: 84 total cpu time spent up to now is 45.9 secs Computing kpt #: 85 total cpu time spent up to now is 46.4 secs Computing kpt #: 86 total cpu time spent up to now is 46.9 secs Computing kpt #: 87 total cpu time spent up to now is 47.4 secs Computing kpt #: 88 total cpu time spent up to now is 47.8 secs Computing kpt #: 89 total cpu time spent up to now is 48.3 secs Computing kpt #: 90 total cpu time spent up to now is 48.8 secs Computing kpt #: 91 total cpu time spent up to now is 49.3 secs Computing kpt #: 92 total cpu time spent up to now is 49.7 secs Computing kpt #: 93 total cpu time spent up to now is 50.2 secs Computing kpt #: 94 total cpu time spent up to now is 50.7 secs Computing kpt #: 95 total cpu time spent up to now is 51.1 secs Computing kpt #: 96 total cpu time spent up to now is 51.6 secs Computing kpt #: 97 total cpu time spent up to now is 52.1 secs Computing kpt #: 98 total cpu time spent up to now is 52.6 secs Computing kpt #: 99 total cpu time spent up to now is 53.1 secs Computing kpt #: 100 total cpu time spent up to now is 53.7 secs Computing kpt #: 101 total cpu time spent up to now is 54.2 secs Computing kpt #: 102 total cpu time spent up to now is 54.7 secs Computing kpt #: 103 total cpu time spent up to now is 55.3 secs Computing kpt #: 104 total cpu time spent up to now is 55.9 secs Computing kpt #: 105 total cpu time spent up to now is 56.5 secs Computing kpt #: 106 total cpu time spent up to now is 57.1 secs Computing kpt #: 107 total cpu time spent up to now is 57.7 secs Computing kpt #: 108 total cpu time spent up to now is 58.4 secs Computing kpt #: 109 total cpu time spent up to now is 59.1 secs Computing kpt #: 110 total cpu time spent up to now is 59.8 secs Computing kpt #: 111 total cpu time spent up to now is 60.5 secs Computing kpt #: 112 total cpu time spent up to now is 61.3 secs Computing kpt #: 113 total cpu time spent up to now is 62.3 secs Computing kpt #: 114 total cpu time spent up to now is 63.3 secs Computing kpt #: 115 total cpu time spent up to now is 64.2 secs Computing kpt #: 116 total cpu time spent up to now is 65.5 secs Computing kpt #: 117 total cpu time spent up to now is 66.3 secs Computing kpt #: 118 total cpu time spent up to now is 67.3 secs Computing kpt #: 119 total cpu time spent up to now is 68.1 secs Computing kpt #: 120 total cpu time spent up to now is 68.9 secs Computing kpt #: 121 total cpu time spent up to now is 69.5 secs Computing kpt #: 122 total cpu time spent up to now is 70.1 secs Computing kpt #: 123 total cpu time spent up to now is 70.7 secs Computing kpt #: 124 total cpu time spent up to now is 71.4 secs Computing kpt #: 125 total cpu time spent up to now is 72.0 secs Computing kpt #: 126 total cpu time spent up to now is 72.5 secs Computing kpt #: 127 total cpu time spent up to now is 73.0 secs Computing kpt #: 128 total cpu time spent up to now is 73.5 secs Computing kpt #: 129 total cpu time spent up to now is 74.1 secs Computing kpt #: 130 total cpu time spent up to now is 74.6 secs Computing kpt #: 131 total cpu time spent up to now is 75.1 secs Computing kpt #: 132 total cpu time spent up to now is 75.6 secs Computing kpt #: 133 total cpu time spent up to now is 76.1 secs Computing kpt #: 134 total cpu time spent up to now is 76.6 secs Computing kpt #: 135 total cpu time spent up to now is 77.0 secs Computing kpt #: 136 total cpu time spent up to now is 77.5 secs Computing kpt #: 137 total cpu time spent up to now is 77.9 secs Computing kpt #: 138 total cpu time spent up to now is 78.4 secs Computing kpt #: 139 total cpu time spent up to now is 78.8 secs Computing kpt #: 140 total cpu time spent up to now is 79.3 secs Computing kpt #: 141 total cpu time spent up to now is 79.7 secs Computing kpt #: 142 total cpu time spent up to now is 80.2 secs Computing kpt #: 143 total cpu time spent up to now is 80.7 secs Computing kpt #: 144 total cpu time spent up to now is 81.2 secs Computing kpt #: 145 total cpu time spent up to now is 81.6 secs Computing kpt #: 146 total cpu time spent up to now is 82.1 secs Computing kpt #: 147 total cpu time spent up to now is 82.6 secs Computing kpt #: 148 total cpu time spent up to now is 83.1 secs Computing kpt #: 149 total cpu time spent up to now is 83.6 secs Computing kpt #: 150 total cpu time spent up to now is 84.1 secs Computing kpt #: 151 total cpu time spent up to now is 84.5 secs Computing kpt #: 152 total cpu time spent up to now is 85.0 secs Computing kpt #: 153 total cpu time spent up to now is 85.5 secs Computing kpt #: 154 total cpu time spent up to now is 86.0 secs Computing kpt #: 155 total cpu time spent up to now is 86.5 secs Computing kpt #: 156 total cpu time spent up to now is 87.0 secs Computing kpt #: 157 total cpu time spent up to now is 87.4 secs Computing kpt #: 158 total cpu time spent up to now is 87.9 secs Computing kpt #: 159 total cpu time spent up to now is 88.4 secs Computing kpt #: 160 total cpu time spent up to now is 88.8 secs Computing kpt #: 161 total cpu time spent up to now is 89.3 secs Computing kpt #: 162 total cpu time spent up to now is 89.8 secs Computing kpt #: 163 total cpu time spent up to now is 90.2 secs Computing kpt #: 164 total cpu time spent up to now is 90.7 secs Computing kpt #: 165 total cpu time spent up to now is 91.2 secs Computing kpt #: 166 total cpu time spent up to now is 91.7 secs Computing kpt #: 167 total cpu time spent up to now is 92.2 secs Computing kpt #: 168 total cpu time spent up to now is 92.7 secs Computing kpt #: 169 total cpu time spent up to now is 93.2 secs Computing kpt #: 170 total cpu time spent up to now is 93.7 secs Computing kpt #: 171 total cpu time spent up to now is 94.2 secs Computing kpt #: 172 total cpu time spent up to now is 94.7 secs Computing kpt #: 173 total cpu time spent up to now is 95.1 secs Computing kpt #: 174 total cpu time spent up to now is 95.6 secs Computing kpt #: 175 total cpu time spent up to now is 96.1 secs Computing kpt #: 176 total cpu time spent up to now is 96.6 secs Computing kpt #: 177 total cpu time spent up to now is 97.1 secs Computing kpt #: 178 total cpu time spent up to now is 97.6 secs Computing kpt #: 179 total cpu time spent up to now is 98.1 secs Computing kpt #: 180 total cpu time spent up to now is 98.6 secs Computing kpt #: 181 total cpu time spent up to now is 99.1 secs Computing kpt #: 182 total cpu time spent up to now is 99.6 secs Computing kpt #: 183 total cpu time spent up to now is 100.1 secs Computing kpt #: 184 total cpu time spent up to now is 100.6 secs Computing kpt #: 185 total cpu time spent up to now is 101.1 secs Computing kpt #: 186 total cpu time spent up to now is 101.6 secs Computing kpt #: 187 total cpu time spent up to now is 102.1 secs Computing kpt #: 188 total cpu time spent up to now is 102.6 secs Computing kpt #: 189 total cpu time spent up to now is 103.1 secs Computing kpt #: 190 total cpu time spent up to now is 103.6 secs Computing kpt #: 191 total cpu time spent up to now is 104.1 secs Computing kpt #: 192 total cpu time spent up to now is 104.6 secs Computing kpt #: 193 total cpu time spent up to now is 105.1 secs Computing kpt #: 194 total cpu time spent up to now is 105.5 secs Computing kpt #: 195 total cpu time spent up to now is 106.0 secs Computing kpt #: 196 total cpu time spent up to now is 106.5 secs Computing kpt #: 197 total cpu time spent up to now is 107.0 secs Computing kpt #: 198 total cpu time spent up to now is 107.5 secs Computing kpt #: 199 total cpu time spent up to now is 108.0 secs Computing kpt #: 200 total cpu time spent up to now is 108.4 secs Computing kpt #: 201 total cpu time spent up to now is 108.9 secs Computing kpt #: 202 total cpu time spent up to now is 109.4 secs Computing kpt #: 203 total cpu time spent up to now is 109.9 secs Computing kpt #: 204 total cpu time spent up to now is 110.3 secs Computing kpt #: 205 total cpu time spent up to now is 110.8 secs Computing kpt #: 206 total cpu time spent up to now is 111.3 secs Computing kpt #: 207 total cpu time spent up to now is 111.7 secs Computing kpt #: 208 total cpu time spent up to now is 112.2 secs Computing kpt #: 209 total cpu time spent up to now is 112.6 secs Computing kpt #: 210 total cpu time spent up to now is 113.1 secs Computing kpt #: 211 total cpu time spent up to now is 113.5 secs Computing kpt #: 212 total cpu time spent up to now is 114.0 secs Computing kpt #: 213 total cpu time spent up to now is 114.4 secs Computing kpt #: 214 total cpu time spent up to now is 114.9 secs Computing kpt #: 215 total cpu time spent up to now is 115.3 secs Computing kpt #: 216 total cpu time spent up to now is 115.8 secs Computing kpt #: 217 total cpu time spent up to now is 116.3 secs Computing kpt #: 218 total cpu time spent up to now is 116.8 secs Computing kpt #: 219 total cpu time spent up to now is 117.3 secs Computing kpt #: 220 total cpu time spent up to now is 117.8 secs Computing kpt #: 221 total cpu time spent up to now is 118.3 secs Computing kpt #: 222 total cpu time spent up to now is 118.9 secs Computing kpt #: 223 total cpu time spent up to now is 119.4 secs Computing kpt #: 224 total cpu time spent up to now is 119.9 secs Computing kpt #: 225 total cpu time spent up to now is 120.3 secs Computing kpt #: 226 total cpu time spent up to now is 120.8 secs Computing kpt #: 227 total cpu time spent up to now is 121.2 secs Computing kpt #: 228 total cpu time spent up to now is 121.7 secs Computing kpt #: 229 total cpu time spent up to now is 122.2 secs Computing kpt #: 230 total cpu time spent up to now is 122.6 secs Computing kpt #: 231 total cpu time spent up to now is 123.1 secs Computing kpt #: 232 total cpu time spent up to now is 123.6 secs Computing kpt #: 233 total cpu time spent up to now is 124.0 secs Computing kpt #: 234 total cpu time spent up to now is 124.5 secs Computing kpt #: 235 total cpu time spent up to now is 125.0 secs Computing kpt #: 236 total cpu time spent up to now is 125.4 secs Computing kpt #: 237 total cpu time spent up to now is 125.9 secs Computing kpt #: 238 total cpu time spent up to now is 126.3 secs Computing kpt #: 239 total cpu time spent up to now is 126.8 secs Computing kpt #: 240 total cpu time spent up to now is 127.3 secs Computing kpt #: 241 total cpu time spent up to now is 127.7 secs Computing kpt #: 242 total cpu time spent up to now is 128.2 secs Computing kpt #: 243 total cpu time spent up to now is 128.7 secs Computing kpt #: 244 total cpu time spent up to now is 129.2 secs Computing kpt #: 245 total cpu time spent up to now is 129.7 secs Computing kpt #: 246 total cpu time spent up to now is 130.2 secs Computing kpt #: 247 total cpu time spent up to now is 130.7 secs Computing kpt #: 248 total cpu time spent up to now is 131.2 secs Computing kpt #: 249 total cpu time spent up to now is 131.7 secs Computing kpt #: 250 total cpu time spent up to now is 132.3 secs Computing kpt #: 251 total cpu time spent up to now is 132.8 secs Computing kpt #: 252 total cpu time spent up to now is 133.3 secs Computing kpt #: 253 total cpu time spent up to now is 133.8 secs ethr = 2.17E-08, avg # of iterations = 22.5 total cpu time spent up to now is 133.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4139 PWs) bands (ev): -6.2302 -6.2302 -4.4502 -4.4502 3.2764 3.2764 3.2764 3.2764 3.3443 3.3443 3.6682 3.6682 3.7616 3.7616 3.7616 3.7616 3.7774 3.7774 3.7774 3.7774 4.0200 4.0200 4.0200 4.0200 4.4016 4.4016 4.4374 4.4374 4.4374 4.4374 4.4497 4.4497 4.8844 4.8844 4.8844 4.8844 4.8991 4.8991 4.9056 4.9056 5.3964 5.3964 6.2469 6.2469 6.2469 6.2469 8.4298 8.4298 9.6962 9.6962 9.6962 9.6962 15.2580 15.2580 15.2580 15.2580 k = 0.0000 0.0152-0.0000 ( 4139 PWs) bands (ev): -6.2296 -6.2296 -4.4501 -4.4501 3.2740 3.2740 3.2764 3.2764 3.3437 3.3437 3.6594 3.6594 3.7449 3.7449 3.7547 3.7547 3.7806 3.7806 3.7836 3.7836 4.0202 4.0202 4.0350 4.0350 4.4041 4.4041 4.4378 4.4378 4.4379 4.4379 4.4501 4.4501 4.8846 4.8846 4.8856 4.8856 4.8996 4.8996 4.9052 4.9052 5.3986 5.3986 6.2463 6.2463 6.2481 6.2481 8.4364 8.4364 9.6970 9.6970 9.7003 9.7003 15.2375 15.2375 15.2444 15.2444 k = 0.0000 0.0303-0.0000 ( 4136 PWs) bands (ev): -6.2279 -6.2279 -4.4498 -4.4498 3.2664 3.2664 3.2761 3.2761 3.3419 3.3419 3.6254 3.6254 3.7219 3.7219 3.7425 3.7425 3.7818 3.7818 3.7936 3.7936 4.0208 4.0208 4.0678 4.0678 4.4122 4.4122 4.4385 4.4385 4.4394 4.4394 4.4514 4.4514 4.8845 4.8845 4.8891 4.8891 4.9024 4.9024 4.9040 4.9040 5.4052 5.4052 6.2447 6.2447 6.2516 6.2516 8.4564 8.4564 9.6994 9.6994 9.7128 9.7128 15.1794 15.1794 15.2040 15.2040 k = 0.0000 0.0455-0.0000 ( 4132 PWs) bands (ev): -6.2251 -6.2251 -4.4493 -4.4493 3.2528 3.2528 3.2755 3.2755 3.3391 3.3391 3.5658 3.5658 3.7099 3.7099 3.7290 3.7290 3.7811 3.7811 3.8035 3.8035 4.0217 4.0217 4.1004 4.1004 4.4266 4.4266 4.4392 4.4392 4.4433 4.4433 4.4540 4.4540 4.8827 4.8827 4.8946 4.8946 4.9026 4.9026 4.9090 4.9090 5.4158 5.4158 6.2423 6.2423 6.2575 6.2575 8.4892 8.4892 9.7035 9.7035 9.7335 9.7335 15.0918 15.0918 15.1403 15.1403 k = 0.0000 0.0606-0.0000 ( 4124 PWs) bands (ev): -6.2213 -6.2213 -4.4487 -4.4487 3.2315 3.2315 3.2746 3.2746 3.3353 3.3353 3.4955 3.4955 3.7036 3.7036 3.7148 3.7148 3.7793 3.7793 3.8132 3.8132 4.0228 4.0228 4.1226 4.1226 4.4394 4.4394 4.4396 4.4396 4.4578 4.4578 4.4592 4.4592 4.8794 4.8794 4.8968 4.8968 4.9064 4.9064 4.9200 4.9200 5.4299 5.4299 6.2391 6.2391 6.2656 6.2656 8.5343 8.5343 9.7091 9.7091 9.7625 9.7625 14.9831 14.9831 15.0593 15.0593 k = 0.0000 0.0758-0.0000 ( 4128 PWs) bands (ev): -6.2163 -6.2163 -4.4479 -4.4479 3.1992 3.1992 3.2729 3.2729 3.3309 3.3309 3.4262 3.4262 3.6990 3.6990 3.7003 3.7003 3.7763 3.7763 3.8225 3.8225 4.0241 4.0241 4.1310 4.1310 4.4394 4.4394 4.4449 4.4449 4.4625 4.4625 4.4917 4.4917 4.8756 4.8756 4.8935 4.8935 4.9175 4.9175 4.9353 4.9353 5.4471 5.4471 6.2356 6.2356 6.2757 6.2757 8.5909 8.5909 9.7164 9.7164 9.7997 9.7997 14.8601 14.8601 14.9667 14.9667 k = 0.0000 0.0909-0.0000 ( 4120 PWs) bands (ev): -6.2103 -6.2103 -4.4470 -4.4470 3.1514 3.1514 3.2702 3.2702 3.3262 3.3262 3.3663 3.3663 3.6857 3.6857 3.6946 3.6946 3.7721 3.7721 3.8317 3.8317 4.0255 4.0255 4.1270 4.1270 4.4390 4.4390 4.4495 4.4495 4.4677 4.4677 4.5312 4.5312 4.8720 4.8720 4.8890 4.8890 4.9321 4.9321 4.9547 4.9547 5.4668 5.4668 6.2318 6.2318 6.2879 6.2879 8.6581 8.6581 9.7252 9.7252 9.8450 9.8450 14.7274 14.7274 14.8670 14.8670 k = 0.0000 0.1061-0.0000 ( 4120 PWs) bands (ev): -6.2034 -6.2034 -4.4459 -4.4459 3.0863 3.0863 3.2658 3.2658 3.3194 3.3194 3.3218 3.3218 3.6711 3.6711 3.6899 3.6899 3.7664 3.7664 3.8407 3.8407 4.0269 4.0269 4.1139 4.1139 4.4382 4.4382 4.4540 4.4540 4.4728 4.4728 4.5730 4.5730 4.8693 4.8693 4.8836 4.8836 4.9499 4.9499 4.9783 4.9783 5.4884 5.4884 6.2282 6.2282 6.3018 6.3018 8.7349 8.7349 9.7357 9.7357 9.8984 9.8984 14.5887 14.5887 14.7635 14.7635 k = 0.0000 0.1212-0.0000 ( 4124 PWs) bands (ev): -6.1955 -6.1955 -4.4447 -4.4447 3.0079 3.0079 3.2595 3.2595 3.2835 3.2835 3.3182 3.3182 3.6569 3.6569 3.6846 3.6846 3.7586 3.7586 3.8498 3.8498 4.0282 4.0282 4.0948 4.0948 4.4372 4.4372 4.4582 4.4582 4.4774 4.4774 4.6136 4.6136 4.8684 4.8684 4.8774 4.8774 4.9707 4.9707 5.0057 5.0057 5.5115 5.5115 6.2249 6.2249 6.3173 6.3173 8.8203 8.8203 9.7478 9.7478 9.9597 9.9597 14.4465 14.4465 14.6584 14.6584 k = 0.0000 0.1364-0.0000 ( 4144 PWs) bands (ev): -6.1867 -6.1867 -4.4435 -4.4435 2.9217 2.9217 3.2510 3.2510 3.2540 3.2540 3.3157 3.3157 3.6430 3.6430 3.6781 3.6781 3.7484 3.7484 3.8590 3.8590 4.0295 4.0295 4.0726 4.0726 4.4362 4.4362 4.4618 4.4618 4.4813 4.4813 4.6508 4.6508 4.8702 4.8702 4.8705 4.8705 4.9944 4.9944 5.0364 5.0364 5.5356 5.5356 6.2221 6.2221 6.3342 6.3342 8.9132 8.9132 9.7614 9.7614 10.0289 10.0289 14.3026 14.3026 14.5532 14.5532 k = 0.0000 0.1515-0.0000 ( 4132 PWs) bands (ev): -6.1771 -6.1771 -4.4421 -4.4421 2.8316 2.8316 3.2280 3.2280 3.2404 3.2404 3.3143 3.3143 3.6298 3.6298 3.6704 3.6704 3.7357 3.7357 3.8683 3.8683 4.0307 4.0307 4.0497 4.0497 4.4350 4.4350 4.4649 4.4649 4.4843 4.4843 4.6832 4.6832 4.8629 4.8629 4.8757 4.8757 5.0210 5.0210 5.0697 5.0697 5.5604 5.5604 6.2200 6.2200 6.3522 6.3522 9.0125 9.0125 9.7767 9.7767 10.1057 10.1057 14.1586 14.1586 14.4491 14.4491 k = 0.0000 0.1667-0.0000 ( 4132 PWs) bands (ev): -6.1667 -6.1667 -4.4407 -4.4407 2.7400 2.7400 3.2038 3.2038 3.2280 3.2280 3.3139 3.3139 3.6173 3.6173 3.6602 3.6602 3.7207 3.7207 3.8778 3.8778 4.0276 4.0276 4.0318 4.0318 4.4339 4.4339 4.4673 4.4673 4.4865 4.4865 4.7095 4.7095 4.8547 4.8547 4.8861 4.8861 5.0500 5.0500 5.1046 5.1046 5.5853 5.5853 6.2186 6.2186 6.3712 6.3712 9.1170 9.1170 9.7935 9.7935 10.1898 10.1898 14.0154 14.0154 14.3468 14.3468 k = 0.0000 0.1818-0.0000 ( 4140 PWs) bands (ev): -6.1557 -6.1557 -4.4392 -4.4392 2.6485 2.6485 3.1808 3.1808 3.2141 3.2141 3.3143 3.3143 3.6053 3.6053 3.6461 3.6461 3.7045 3.7045 3.8875 3.8875 4.0078 4.0078 4.0329 4.0329 4.4328 4.4328 4.4691 4.4691 4.4877 4.4877 4.7292 4.7292 4.8459 4.8459 4.9018 4.9018 5.0813 5.0813 5.1404 5.1404 5.6102 5.6102 6.2180 6.2180 6.3909 6.3909 9.2258 9.2258 9.8118 9.8118 10.2811 10.2811 13.8738 13.8738 14.2471 14.2471 k = 0.0000 0.1970-0.0000 ( 4148 PWs) bands (ev): -6.1440 -6.1440 -4.4378 -4.4378 2.5579 2.5579 3.1586 3.1586 3.1993 3.1993 3.3152 3.3152 3.5940 3.5940 3.6259 3.6259 3.6894 3.6894 3.8973 3.8973 3.9910 3.9910 4.0339 4.0339 4.4317 4.4317 4.4703 4.4703 4.4880 4.4880 4.7428 4.7428 4.8366 4.8366 4.9227 4.9227 5.1144 5.1144 5.1762 5.1762 5.6347 5.6347 6.2181 6.2181 6.4111 6.4111 9.3377 9.3377 9.8317 9.8317 10.3791 10.3791 13.7344 13.7344 14.1504 14.1504 k = 0.0000 0.2121-0.0000 ( 4140 PWs) bands (ev): -6.1319 -6.1319 -4.4363 -4.4363 2.4691 2.4691 3.1371 3.1371 3.1838 3.1838 3.3166 3.3166 3.5835 3.5835 3.5989 3.5989 3.6767 3.6767 3.9074 3.9074 3.9774 3.9774 4.0349 4.0349 4.4309 4.4309 4.4711 4.4711 4.4877 4.4877 4.7518 4.7518 4.8267 4.8267 4.9475 4.9475 5.1490 5.1490 5.2116 5.2116 5.6587 5.6587 6.2190 6.2190 6.4315 6.4315 9.4519 9.4519 9.8530 9.8530 10.4834 10.4834 13.5979 13.5979 14.0570 14.0570 k = 0.0000 0.2273-0.0000 ( 4132 PWs) bands (ev): -6.1194 -6.1194 -4.4349 -4.4349 2.3825 2.3825 3.1163 3.1163 3.1679 3.1679 3.3183 3.3183 3.5662 3.5662 3.5736 3.5736 3.6662 3.6662 3.9175 3.9175 3.9669 3.9669 4.0358 4.0358 4.4302 4.4302 4.4717 4.4717 4.4867 4.4867 4.7575 4.7575 4.8163 4.8163 4.9749 4.9749 5.1849 5.1849 5.2460 5.2460 5.6818 5.6818 6.2206 6.2206 6.4520 6.4520 9.5672 9.5672 9.8757 9.8757 10.5934 10.5934 13.4644 13.4644 13.9674 13.9674 k = 0.0000 0.2424-0.0000 ( 4128 PWs) bands (ev): -6.1066 -6.1066 -4.4335 -4.4335 2.2985 2.2985 3.0962 3.0962 3.1517 3.1517 3.3201 3.3201 3.5296 3.5296 3.5643 3.5643 3.6571 3.6571 3.9277 3.9277 3.9588 3.9588 4.0367 4.0367 4.4298 4.4298 4.4720 4.4720 4.4852 4.4852 4.7612 4.7612 4.8055 4.8055 5.0035 5.0035 5.2215 5.2215 5.2792 5.2792 5.7038 5.7038 6.2229 6.2229 6.4722 6.4722 9.6829 9.6829 9.8998 9.8998 10.7083 10.7083 13.3345 13.3345 13.8818 13.8818 k = 0.0000 0.2576-0.0000 ( 4124 PWs) bands (ev): -6.0936 -6.0936 -4.4322 -4.4322 2.2177 2.2177 3.0768 3.0768 3.1356 3.1356 3.3221 3.3221 3.4907 3.4907 3.5556 3.5556 3.6487 3.6487 3.9379 3.9379 3.9528 3.9528 4.0375 4.0375 4.4297 4.4297 4.4724 4.4724 4.4833 4.4833 4.7634 4.7634 4.7943 4.7943 5.0324 5.0324 5.2586 5.2586 5.3111 5.3111 5.7247 5.7247 6.2258 6.2258 6.4921 6.4921 9.7981 9.7981 9.9251 9.9251 10.8273 10.8273 13.2085 13.2085 13.8003 13.8003 k = 0.0000 0.2727-0.0000 ( 4124 PWs) bands (ev): -6.0805 -6.0805 -4.4310 -4.4310 2.1403 2.1403 3.0583 3.0583 3.1197 3.1197 3.3242 3.3242 3.4506 3.4506 3.5475 3.5475 3.6408 3.6408 3.9479 3.9479 3.9485 3.9485 4.0384 4.0384 4.4299 4.4299 4.4728 4.4728 4.4812 4.4812 4.7649 4.7649 4.7826 4.7826 5.0610 5.0610 5.2957 5.2957 5.3416 5.3416 5.7442 5.7442 6.2291 6.2291 6.5114 6.5114 9.9120 9.9120 9.9516 9.9516 10.9492 10.9492 13.0865 13.0865 13.7233 13.7233 k = 0.0000 0.2879-0.0000 ( 4140 PWs) bands (ev): -6.0674 -6.0674 -4.4299 -4.4299 2.0665 2.0665 3.0406 3.0406 3.1042 3.1042 3.3263 3.3263 3.4103 3.4103 3.5399 3.5399 3.6333 3.6333 3.9453 3.9453 3.9578 3.9578 4.0392 4.0392 4.4304 4.4304 4.4732 4.4732 4.4790 4.4790 4.7658 4.7658 4.7706 4.7706 5.0886 5.0886 5.3324 5.3324 5.3707 5.3707 5.7622 5.7622 6.2329 6.2329 6.5300 6.5300 9.9791 9.9791 10.0239 10.0239 11.0728 11.0728 12.9691 12.9691 13.6510 13.6510 k = 0.0000 0.3030-0.0000 ( 4128 PWs) bands (ev): -6.0546 -6.0546 -4.4288 -4.4288 1.9968 1.9968 3.0239 3.0239 3.0893 3.0893 3.3284 3.3284 3.3707 3.3707 3.5329 3.5329 3.6261 3.6261 3.9430 3.9430 3.9674 3.9674 4.0401 4.0401 4.4314 4.4314 4.4739 4.4739 4.4768 4.4768 4.7585 4.7585 4.7663 4.7663 5.1151 5.1151 5.3687 5.3687 5.3986 5.3986 5.7788 5.7788 6.2369 6.2369 6.5476 6.5476 10.0075 10.0075 10.1331 10.1331 11.1967 11.1967 12.8564 12.8564 13.5833 13.5833 k = 0.0000 0.3182-0.0000 ( 4128 PWs) bands (ev): -6.0420 -6.0420 -4.4279 -4.4279 1.9313 1.9313 3.0083 3.0083 3.0750 3.0750 3.3305 3.3305 3.3321 3.3321 3.5263 3.5263 3.6193 3.6193 3.9415 3.9415 3.9767 3.9767 4.0410 4.0410 4.4328 4.4328 4.4747 4.4747 4.4747 4.4747 4.7461 4.7461 4.7667 4.7667 5.1399 5.1399 5.4039 5.4039 5.4251 5.4251 5.7937 5.7937 6.2412 6.2412 6.5642 6.5642 10.0365 10.0365 10.2390 10.2390 11.3191 11.3191 12.7489 12.7489 13.5205 13.5205 k = 0.0000 0.3333-0.0000 ( 4128 PWs) bands (ev): -6.0298 -6.0298 -4.4271 -4.4271 1.8703 1.8703 2.9937 2.9937 3.0616 3.0616 3.2952 3.2952 3.3325 3.3325 3.5203 3.5203 3.6128 3.6128 3.9404 3.9404 3.9855 3.9855 4.0419 4.0419 4.4345 4.4345 4.4729 4.4729 4.4757 4.4757 4.7335 4.7335 4.7669 4.7669 5.1629 5.1629 5.4378 5.4378 5.4503 5.4503 5.8071 5.8071 6.2454 6.2454 6.5797 6.5797 10.0660 10.0660 10.3407 10.3407 11.4384 11.4384 12.6468 12.6468 13.4628 13.4628 k = 0.0000 0.3485-0.0000 ( 4128 PWs) bands (ev): -6.0182 -6.0182 -4.4264 -4.4264 1.8139 1.8139 2.9803 2.9803 3.0490 3.0490 3.2604 3.2604 3.3345 3.3345 3.5147 3.5147 3.6066 3.6066 3.9398 3.9398 3.9938 3.9938 4.0427 4.0427 4.4365 4.4365 4.4715 4.4715 4.4768 4.4768 4.7209 4.7209 4.7671 4.7671 5.1838 5.1838 5.4702 5.4702 5.4742 5.4742 5.8190 5.8190 6.2497 6.2497 6.5939 6.5939 10.0955 10.0955 10.4378 10.4378 11.5525 11.5525 12.5507 12.5507 13.4100 13.4100 k = 0.0000 0.3636-0.0000 ( 4136 PWs) bands (ev): -6.0072 -6.0072 -4.4258 -4.4258 1.7623 1.7623 2.9681 2.9681 3.0374 3.0374 3.2280 3.2280 3.3363 3.3363 3.5096 3.5096 3.6009 3.6009 3.9393 3.9393 4.0015 4.0015 4.0434 4.0434 4.4386 4.4386 4.4708 4.4708 4.4780 4.4780 4.7083 4.7083 4.7672 4.7672 5.2027 5.2027 5.4966 5.4966 5.5006 5.5006 5.8293 5.8293 6.2538 6.2538 6.6068 6.6068 10.1247 10.1247 10.5294 10.5294 11.6596 11.6596 12.4609 12.4609 13.3624 13.3624 k = 0.0000 0.3788-0.0000 ( 4148 PWs) bands (ev): -5.9971 -5.9971 -4.4253 -4.4253 1.7157 1.7157 2.9571 2.9571 3.0268 3.0268 3.1982 3.1982 3.3380 3.3380 3.5050 3.5050 3.5956 3.5956 3.9391 3.9391 4.0085 4.0085 4.0441 4.0441 4.4406 4.4406 4.4709 4.4709 4.4793 4.4793 4.6958 4.6958 4.7672 4.7672 5.2193 5.2193 5.5175 5.5175 5.5288 5.5288 5.8383 5.8383 6.2576 6.2576 6.6183 6.6183 10.1533 10.1533 10.6149 10.6149 11.7579 11.7579 12.3779 12.3779 13.3200 13.3200 k = 0.0000 0.3939-0.0000 ( 4148 PWs) bands (ev): -5.9878 -5.9878 -4.4250 -4.4250 1.6742 1.6742 2.9474 2.9474 3.0173 3.0173 3.1714 3.1714 3.3395 3.3395 3.5011 3.5011 3.5909 3.5909 3.9390 3.9390 4.0149 4.0149 4.0447 4.0447 4.4421 4.4421 4.4721 4.4721 4.4806 4.4806 4.6837 4.6837 4.7673 4.7673 5.2339 5.2339 5.5367 5.5367 5.5546 5.5546 5.8459 5.8459 6.2612 6.2612 6.6284 6.6284 10.1807 10.1807 10.6933 10.6933 11.8458 11.8458 12.3024 12.3024 13.2828 13.2828 k = 0.0000 0.4091-0.0000 ( 4140 PWs) bands (ev): -5.9795 -5.9795 -4.4247 -4.4247 1.6381 1.6381 2.9390 2.9390 3.0090 3.0090 3.1477 3.1477 3.3409 3.3409 3.4976 3.4976 3.5868 3.5868 3.9389 3.9389 4.0205 4.0205 4.0452 4.0452 4.4432 4.4432 4.4745 4.4745 4.4818 4.4818 4.6722 4.6722 4.7673 4.7673 5.2463 5.2463 5.5540 5.5540 5.5775 5.5775 5.8522 5.8522 6.2643 6.2643 6.6371 6.6371 10.2063 10.2063 10.7640 10.7640 11.9221 11.9221 12.2349 12.2349 13.2507 13.2507 k = 0.0000 0.4242-0.0000 ( 4140 PWs) bands (ev): -5.9723 -5.9723 -4.4244 -4.4244 1.6072 1.6072 2.9319 2.9319 3.0020 3.0020 3.1273 3.1273 3.3422 3.3422 3.4946 3.4946 3.5832 3.5832 3.9390 3.9390 4.0255 4.0255 4.0455 4.0455 4.4438 4.4438 4.4778 4.4778 4.4830 4.4830 4.6614 4.6614 4.7672 4.7672 5.2567 5.2567 5.5692 5.5692 5.5974 5.5974 5.8573 5.8573 6.2671 6.2671 6.6445 6.6445 10.2296 10.2296 10.8258 10.8258 11.9861 11.9861 12.1761 12.1761 13.2237 13.2237 k = 0.0000 0.4394-0.0000 ( 4152 PWs) bands (ev): -5.9663 -5.9663 -4.4243 -4.4243 1.5819 1.5819 2.9260 2.9260 2.9961 2.9961 3.1104 3.1104 3.3432 3.3432 3.4922 3.4922 3.5802 3.5802 3.9389 3.9389 4.0297 4.0297 4.0456 4.0456 4.4439 4.4439 4.4816 4.4816 4.4839 4.4839 4.6516 4.6516 4.7673 4.7673 5.2650 5.2650 5.5819 5.5819 5.6140 5.6140 5.8614 5.8614 6.2693 6.2693 6.6504 6.6504 10.2498 10.2498 10.8781 10.8781 12.0376 12.0376 12.1267 12.1267 13.2018 13.2018 k = 0.0000 0.4545-0.0000 ( 4144 PWs) bands (ev): -5.9616 -5.9616 -4.4241 -4.4241 1.5621 1.5621 2.9215 2.9215 2.9916 2.9916 3.0971 3.0971 3.3440 3.3440 3.4903 3.4903 3.5779 3.5779 3.9390 3.9390 4.0332 4.0332 4.0456 4.0456 4.4439 4.4439 4.4848 4.4848 4.4855 4.4855 4.6433 4.6433 4.7673 4.7673 5.2714 5.2714 5.5921 5.5921 5.6272 5.6272 5.8645 5.8645 6.2710 6.2710 6.6550 6.6550 10.2664 10.2664 10.9198 10.9198 12.0768 12.0768 12.0874 12.0874 13.1849 13.1849 k = 0.0000 0.4697-0.0000 ( 4136 PWs) bands (ev): -5.9581 -5.9581 -4.4240 -4.4240 1.5480 1.5480 2.9183 2.9183 2.9883 2.9883 3.0875 3.0875 3.3445 3.3445 3.4889 3.4889 3.5762 3.5762 3.9391 3.9391 4.0359 4.0359 4.0453 4.0453 4.4438 4.4438 4.4855 4.4855 4.4888 4.4888 4.6369 4.6369 4.7673 4.7673 5.2759 5.2759 5.5995 5.5995 5.6367 5.6367 5.8667 5.8667 6.2723 6.2723 6.6582 6.6582 10.2788 10.2788 10.9503 10.9503 12.0588 12.0588 12.1041 12.1041 13.1728 13.1728 k = 0.0000 0.4848-0.0000 ( 4136 PWs) bands (ev): -5.9561 -5.9561 -4.4240 -4.4240 1.5395 1.5395 2.9164 2.9164 2.9863 2.9863 3.0818 3.0818 3.3449 3.3449 3.4881 3.4881 3.5751 3.5751 3.9392 3.9392 4.0377 4.0377 4.0450 4.0450 4.4437 4.4437 4.4859 4.4859 4.4910 4.4910 4.6328 4.6328 4.7673 4.7673 5.2786 5.2786 5.6040 5.6040 5.6424 5.6424 5.8680 5.8680 6.2731 6.2731 6.6602 6.6602 10.2864 10.2864 10.9688 10.9688 12.0414 12.0414 12.1203 12.1203 13.1656 13.1656 k = 0.0000 0.5000-0.0000 ( 4140 PWs) bands (ev): -5.9554 -5.9554 -4.4240 -4.4240 1.5366 1.5366 2.9158 2.9158 2.9856 2.9856 3.0798 3.0798 3.3450 3.3450 3.4878 3.4878 3.5748 3.5748 3.9392 3.9392 4.0384 4.0384 4.0448 4.0448 4.4436 4.4436 4.4861 4.4861 4.4918 4.4918 4.6313 4.6313 4.7673 4.7673 5.2795 5.2795 5.6055 5.6055 5.6444 5.6444 5.8684 5.8684 6.2733 6.2733 6.6608 6.6608 10.2890 10.2890 10.9751 10.9751 12.0356 12.0356 12.1256 12.1256 13.1633 13.1633 k = 0.0000 0.5000-0.0000 ( 4140 PWs) bands (ev): -5.9554 -5.9554 -4.4240 -4.4240 1.5366 1.5366 2.9158 2.9158 2.9856 2.9856 3.0798 3.0798 3.3450 3.3450 3.4878 3.4878 3.5748 3.5748 3.9392 3.9392 4.0384 4.0384 4.0448 4.0448 4.4436 4.4436 4.4861 4.4861 4.4918 4.4918 4.6313 4.6313 4.7673 4.7673 5.2795 5.2795 5.6055 5.6055 5.6444 5.6444 5.8684 5.8684 6.2733 6.2733 6.6608 6.6608 10.2890 10.2890 10.9751 10.9751 12.0356 12.0356 12.1256 12.1256 13.1633 13.1633 k = 0.0152 0.5000-0.0000 ( 4136 PWs) bands (ev): -5.9548 -5.9548 -4.4238 -4.4238 1.5358 1.5358 2.9119 2.9119 2.9800 2.9800 3.0817 3.0817 3.3478 3.3478 3.4880 3.4880 3.5746 3.5746 3.9389 3.9389 4.0301 4.0301 4.0540 4.0540 4.4437 4.4437 4.4788 4.4788 4.4991 4.4991 4.6313 4.6313 4.7662 4.7662 5.2775 5.2775 5.6007 5.6007 5.6404 5.6404 5.8806 5.8806 6.2783 6.2783 6.6625 6.6625 10.2894 10.2894 10.9706 10.9706 12.0356 12.0356 12.1236 12.1236 13.1648 13.1648 k = 0.0303 0.5000-0.0000 ( 4136 PWs) bands (ev): -5.9532 -5.9532 -4.4233 -4.4233 1.5334 1.5334 2.8993 2.8993 2.9651 2.9651 3.0867 3.0867 3.3559 3.3559 3.4884 3.4884 3.5742 3.5742 3.9382 3.9382 4.0203 4.0203 4.0664 4.0664 4.4438 4.4438 4.4693 4.4693 4.5086 4.5086 4.6312 4.6312 4.7628 4.7628 5.2716 5.2716 5.5842 5.5842 5.6354 5.6354 5.9122 5.9122 6.2934 6.2934 6.6674 6.6674 10.2900 10.2900 10.9581 10.9581 12.0317 12.0317 12.1217 12.1217 13.1608 13.1608 k = 0.0455 0.5000-0.0000 ( 4132 PWs) bands (ev): -5.9505 -5.9505 -4.4225 -4.4225 1.5294 1.5294 2.8759 2.8759 2.9459 2.9459 3.0935 3.0935 3.3683 3.3683 3.4892 3.4892 3.5734 3.5734 3.9368 3.9368 4.0116 4.0116 4.0792 4.0792 4.4438 4.4438 4.4599 4.4599 4.5180 4.5180 4.6311 4.6311 4.7573 4.7573 5.2618 5.2618 5.5583 5.5583 5.6354 5.6354 5.9543 5.9543 6.3186 6.3186 6.6757 6.6757 10.2895 10.2895 10.9401 10.9401 12.0141 12.0141 12.1301 12.1301 13.1507 13.1507 k = 0.0606 0.5000-0.0000 ( 4148 PWs) bands (ev): -5.9468 -5.9468 -4.4213 -4.4213 1.5239 1.5239 2.8400 2.8400 2.9261 2.9261 3.1015 3.1015 3.3837 3.3837 3.4901 3.4901 3.5723 3.5723 3.9347 3.9347 4.0042 4.0042 4.0921 4.0921 4.4429 4.4429 4.4518 4.4518 4.5271 4.5271 4.6310 4.6310 4.7499 4.7499 5.2485 5.2485 5.5290 5.5290 5.6396 5.6396 6.0008 6.0008 6.3535 6.3535 6.6871 6.6871 10.2854 10.2854 10.9210 10.9210 11.9787 11.9787 12.1532 12.1532 13.1360 13.1360 k = 0.0758 0.5000-0.0000 ( 4152 PWs) bands (ev): -5.9421 -5.9421 -4.4198 -4.4198 1.5170 1.5170 2.7930 2.7930 2.9070 2.9070 3.1106 3.1106 3.4013 3.4013 3.4913 3.4913 3.5709 3.5709 3.9320 3.9320 3.9980 3.9980 4.1049 4.1049 4.4377 4.4377 4.4483 4.4483 4.5361 4.5361 4.6307 4.6307 4.7409 4.7409 5.2323 5.2323 5.4994 5.4994 5.6476 5.6476 6.0479 6.0479 6.3979 6.3979 6.7019 6.7019 10.2745 10.2745 10.9060 10.9060 11.9285 11.9285 12.1887 12.1887 13.1171 13.1171 k = 0.0909 0.5000-0.0000 ( 4148 PWs) bands (ev): -5.9364 -5.9364 -4.4180 -4.4180 1.5087 1.5087 2.7369 2.7369 2.8879 2.8879 3.1206 3.1206 3.4205 3.4205 3.4926 3.4926 3.5692 3.5692 3.9286 3.9286 3.9930 3.9930 4.1171 4.1171 4.4297 4.4297 4.4482 4.4482 4.5448 4.5448 4.6304 4.6304 4.7306 4.7306 5.2140 5.2140 5.4706 5.4706 5.6593 5.6593 6.0937 6.0937 6.4508 6.4508 6.7198 6.7198 10.2533 10.2533 10.9008 10.9008 11.8666 11.8666 12.2343 12.2343 13.0944 13.0944 k = 0.1061 0.5000-0.0000 ( 4154 PWs) bands (ev): -5.9297 -5.9297 -4.4159 -4.4159 1.4991 1.4991 2.6739 2.6739 2.8684 2.8684 3.1315 3.1315 3.4403 3.4403 3.4941 3.4941 3.5673 3.5673 3.9247 3.9247 3.9890 3.9890 4.1286 4.1286 4.4215 4.4215 4.4487 4.4487 4.5531 4.5531 4.6300 4.6300 4.7194 4.7194 5.1942 5.1942 5.4430 5.4430 5.6744 5.6744 6.1373 6.1373 6.5108 6.5108 6.7411 6.7411 10.2191 10.2191 10.9100 10.9100 11.7951 11.7951 12.2887 12.2887 13.0682 13.0682 k = 0.1212 0.5000-0.0000 ( 4158 PWs) bands (ev): -5.9222 -5.9222 -4.4136 -4.4136 1.4884 1.4884 2.6054 2.6054 2.8485 2.8485 3.1435 3.1435 3.4605 3.4605 3.4956 3.4956 3.5651 3.5651 3.9204 3.9204 3.9855 3.9855 4.1393 4.1393 4.4138 4.4138 4.4492 4.4492 4.5611 4.5611 4.6294 4.6294 4.7077 4.7077 5.1739 5.1739 5.4169 5.4169 5.6927 5.6927 6.1786 6.1786 6.5759 6.5759 6.7657 6.7657 10.1715 10.1715 10.9359 10.9359 11.7156 11.7156 12.3511 12.3511 13.0388 13.0388 k = 0.1364 0.5000-0.0000 ( 4154 PWs) bands (ev): -5.9138 -5.9138 -4.4110 -4.4110 1.4766 1.4766 2.5326 2.5326 2.8281 2.8281 3.1564 3.1564 3.4806 3.4806 3.4972 3.4972 3.5629 3.5629 3.9159 3.9159 3.9826 3.9826 4.1488 4.1488 4.4068 4.4068 4.4494 4.4494 4.5688 4.5688 4.6287 4.6287 4.6960 4.6960 5.1536 5.1536 5.3922 5.3922 5.7137 5.7137 6.2180 6.2180 6.6441 6.6441 6.7940 6.7940 10.1119 10.1119 10.9784 10.9784 11.6296 11.6296 12.4210 12.4210 13.0065 13.0065 k = 0.1515 0.5000-0.0000 ( 4160 PWs) bands (ev): -5.9047 -5.9047 -4.4081 -4.4081 1.4639 1.4639 2.4567 2.4567 2.8076 2.8076 3.1702 3.1702 3.4982 3.4982 3.5005 3.5005 3.5609 3.5609 3.9113 3.9113 3.9798 3.9798 4.1571 4.1571 4.4007 4.4007 4.4491 4.4491 4.5760 4.5760 4.6276 4.6276 4.6846 4.6846 5.1337 5.1337 5.3691 5.3691 5.7372 5.7372 6.2557 6.2557 6.7126 6.7126 6.8270 6.8270 10.0427 10.0427 11.0363 11.0363 11.5385 11.5385 12.4977 12.4977 12.9717 12.9717 k = 0.1667 0.5000-0.0000 ( 4164 PWs) bands (ev): -5.8948 -5.8948 -4.4051 -4.4051 1.4504 1.4504 2.3784 2.3784 2.7870 2.7870 3.1848 3.1848 3.5001 3.5001 3.5180 3.5180 3.5601 3.5601 3.9068 3.9068 3.9772 3.9772 4.1640 4.1640 4.3956 4.3956 4.4480 4.4480 4.5825 4.5825 4.6262 4.6262 4.6741 4.6741 5.1145 5.1145 5.3477 5.3477 5.7625 5.7625 6.2921 6.2921 6.7781 6.7781 6.8664 6.8664 9.9665 9.9665 11.1068 11.1068 11.4444 11.4444 12.5808 12.5808 12.9347 12.9347 k = 0.1818 0.5000-0.0000 ( 4172 PWs) bands (ev): -5.8843 -5.8843 -4.4019 -4.4019 1.4363 1.4363 2.2988 2.2988 2.7665 2.7665 3.2002 3.2002 3.5015 3.5015 3.5314 3.5314 3.5628 3.5628 3.9025 3.9025 3.9745 3.9745 4.1697 4.1697 4.3917 4.3917 4.4460 4.4460 4.5880 4.5880 4.6244 4.6244 4.6649 4.6649 5.0962 5.0962 5.3282 5.3282 5.7894 5.7894 6.3274 6.3274 6.8362 6.8362 6.9156 6.9156 9.8857 9.8857 11.1824 11.1824 11.3546 11.3546 12.6695 12.6695 12.8959 12.8959 k = 0.1970 0.5000-0.0000 ( 4172 PWs) bands (ev): -5.8733 -5.8733 -4.3985 -4.3985 1.4216 1.4216 2.2186 2.2186 2.7463 2.7463 3.2163 3.2163 3.5028 3.5028 3.5366 3.5366 3.5729 3.5729 3.8984 3.8984 3.9719 3.9719 4.1741 4.1741 4.3889 4.3889 4.4430 4.4430 4.5918 4.5918 4.6226 4.6226 4.6575 4.6575 5.0790 5.0790 5.3105 5.3105 5.8175 5.8175 6.3619 6.3619 6.8857 6.8857 6.9746 6.9746 9.8019 9.8019 11.1993 11.1993 11.3325 11.3325 12.7625 12.7625 12.8564 12.8564 k = 0.2121 0.5000-0.0000 ( 4176 PWs) bands (ev): -5.8619 -5.8619 -4.3950 -4.3950 1.4066 1.4066 2.1385 2.1385 2.7264 2.7264 3.2329 3.2329 3.5040 3.5040 3.5361 3.5361 3.5880 3.5880 3.8945 3.8945 3.9692 3.9692 4.1772 4.1772 4.3872 4.3872 4.4388 4.4388 4.5926 4.5926 4.6218 4.6218 4.6522 4.6522 5.0630 5.0630 5.2948 5.2948 5.8465 5.8465 6.3956 6.3956 6.9301 6.9301 7.0390 7.0390 9.7167 9.7167 11.1133 11.1133 11.4221 11.4221 12.8109 12.8109 12.8645 12.8645 k = 0.2273 0.5000-0.0000 ( 4170 PWs) bands (ev): -5.8500 -5.8500 -4.3914 -4.3914 1.3914 1.3914 2.0591 2.0591 2.7070 2.7070 3.2501 3.2501 3.5050 3.5050 3.5334 3.5334 3.6042 3.6042 3.8910 3.8910 3.9666 3.9666 4.1793 4.1793 4.3866 4.3866 4.4338 4.4338 4.5896 4.5896 4.6228 4.6228 4.6487 4.6487 5.0484 5.0484 5.2811 5.2811 5.8760 5.8760 6.4286 6.4286 6.9732 6.9732 7.1046 7.1046 9.6312 9.6312 11.0103 11.0103 11.5376 11.5376 12.7707 12.7707 12.9620 12.9620 k = 0.2424 0.5000-0.0000 ( 4186 PWs) bands (ev): -5.8380 -5.8380 -4.3878 -4.3878 1.3760 1.3760 1.9810 1.9810 2.6881 2.6881 3.2675 3.2675 3.5057 3.5057 3.5298 3.5298 3.6203 3.6203 3.8878 3.8878 3.9640 3.9640 4.1804 4.1804 4.3868 4.3868 4.4279 4.4279 4.5835 4.5835 4.6251 4.6251 4.6466 4.6466 5.0352 5.0352 5.2691 5.2691 5.9057 5.9057 6.4608 6.4608 7.0162 7.0162 7.1694 7.1694 9.5462 9.5462 10.9040 10.9040 11.6651 11.6651 12.7287 12.7287 13.0389 13.0389 k = 0.2576 0.5000-0.0000 ( 4186 PWs) bands (ev): -5.8257 -5.8257 -4.3841 -4.3841 1.3606 1.3606 1.9048 1.9048 2.6700 2.6700 3.2850 3.2850 3.5061 3.5061 3.5259 3.5259 3.6357 3.6357 3.8850 3.8850 3.9615 3.9615 4.1808 4.1808 4.3877 4.3877 4.4216 4.4216 4.5754 4.5754 4.6274 4.6274 4.6458 4.6458 5.0235 5.0235 5.2590 5.2590 5.9353 5.9353 6.4922 6.4922 7.0600 7.0600 7.2323 7.2323 9.4626 9.4626 10.7968 10.7968 11.8023 11.8023 12.6867 12.6867 12.9872 12.9872 k = 0.2727 0.5000-0.0000 ( 4162 PWs) bands (ev): -5.8135 -5.8135 -4.3804 -4.3804 1.3455 1.3455 1.8311 1.8311 2.6526 2.6526 3.3025 3.3025 3.5064 3.5064 3.5220 3.5220 3.6502 3.6502 3.8827 3.8827 3.9592 3.9592 4.1809 4.1809 4.3890 4.3890 4.4154 4.4154 4.5663 4.5663 4.6291 4.6291 4.6460 4.6460 5.0134 5.0134 5.2506 5.2506 5.9648 5.9648 6.5227 6.5227 7.1045 7.1045 7.2929 7.2929 9.3808 9.3808 10.6896 10.6896 11.9478 11.9478 12.6454 12.6454 12.9111 12.9111 k = 0.2879 0.5000-0.0000 ( 4158 PWs) bands (ev): -5.8013 -5.8013 -4.3768 -4.3768 1.3305 1.3305 1.7602 1.7602 2.6360 2.6360 3.3197 3.3197 3.5061 3.5061 3.5183 3.5183 3.6638 3.6638 3.8808 3.8808 3.9570 3.9570 4.1808 4.1808 4.3898 4.3898 4.4098 4.4098 4.5563 4.5563 4.6300 4.6300 4.6468 4.6468 5.0048 5.0048 5.2438 5.2438 5.9936 5.9936 6.5522 6.5522 7.1497 7.1497 7.3510 7.3510 9.3015 9.3015 10.5834 10.5834 12.1002 12.1002 12.6057 12.6057 12.8359 12.8359 k = 0.3030 0.5000-0.0000 ( 4142 PWs) bands (ev): -5.7892 -5.7892 -4.3732 -4.3732 1.3158 1.3158 1.6926 1.6926 2.6203 2.6203 3.3364 3.3364 3.5054 3.5054 3.5151 3.5151 3.6763 3.6763 3.8793 3.8793 3.9550 3.9550 4.1807 4.1807 4.3890 4.3890 4.4064 4.4064 4.5458 4.5458 4.6302 4.6302 4.6477 4.6477 4.9977 4.9977 5.2383 5.2383 6.0217 6.0217 6.5806 6.5806 7.1953 7.1953 7.4065 7.4065 9.2250 9.2250 10.4787 10.4787 12.2570 12.2570 12.5693 12.5693 12.7640 12.7640 k = 0.3182 0.5000-0.0000 ( 4146 PWs) bands (ev): -5.7775 -5.7775 -4.3697 -4.3697 1.3015 1.3015 1.6288 1.6288 2.6056 2.6056 3.3523 3.3523 3.5039 3.5039 3.5127 3.5127 3.6878 3.6878 3.8782 3.8782 3.9530 3.9530 4.1808 4.1808 4.3855 4.3855 4.4059 4.4059 4.5347 4.5347 4.6299 4.6299 4.6482 4.6482 4.9919 4.9919 5.2341 5.2341 6.0487 6.0487 6.6078 6.6078 7.2410 7.2410 7.4594 7.4594 9.1518 9.1518 10.3763 10.3763 12.4061 12.4061 12.5472 12.5472 12.6968 12.6968 k = 0.3333 0.5000-0.0000 ( 4152 PWs) bands (ev): -5.7662 -5.7662 -4.3664 -4.3664 1.2877 1.2877 1.5691 1.5691 2.5919 2.5919 3.3671 3.3671 3.5019 3.5019 3.5111 3.5111 3.6982 3.6982 3.8776 3.8776 3.9510 3.9510 4.1813 4.1813 4.3806 4.3806 4.4075 4.4075 4.5232 4.5232 4.6294 4.6294 4.6483 4.6483 4.9874 4.9874 5.2310 5.2310 6.0745 6.0745 6.6335 6.6335 7.2864 7.2864 7.5098 7.5098 9.0822 9.0822 10.2768 10.2768 12.4606 12.4606 12.6034 12.6034 12.6570 12.6570 k = 0.3485 0.5000-0.0000 ( 4164 PWs) bands (ev): -5.7555 -5.7555 -4.3633 -4.3633 1.2743 1.2743 1.5138 1.5138 2.5791 2.5791 3.3805 3.3805 3.4999 3.4999 3.5101 3.5101 3.7075 3.7075 3.8775 3.8775 3.9489 3.9489 4.1823 4.1823 4.3753 4.3753 4.4099 4.4099 4.5116 4.5116 4.6287 4.6287 4.6477 4.6477 4.9841 4.9841 5.2288 5.2288 6.0989 6.0989 6.6577 6.6577 7.3309 7.3309 7.5577 7.5577 9.0166 9.0166 10.1808 10.1808 12.4380 12.4380 12.5651 12.5651 12.7995 12.7995 k = 0.3636 0.5000-0.0000 ( 4160 PWs) bands (ev): -5.7453 -5.7453 -4.3604 -4.3604 1.2614 1.2614 1.4635 1.4635 2.5675 2.5675 3.3922 3.3922 3.4983 3.4983 3.5094 3.5094 3.7160 3.7160 3.8780 3.8780 3.9467 3.9467 4.1839 4.1839 4.3703 4.3703 4.4125 4.4125 4.4999 4.4999 4.6281 4.6281 4.6466 4.6466 4.9817 4.9817 5.2274 5.2274 6.1216 6.1216 6.6802 6.6802 7.3741 7.3741 7.6033 7.6033 8.9554 8.9554 10.0893 10.0893 12.4085 12.4085 12.5114 12.5114 12.9744 12.9744 k = 0.3788 0.5000-0.0000 ( 4156 PWs) bands (ev): -5.7359 -5.7359 -4.3576 -4.3576 1.2489 1.2489 1.4186 1.4186 2.5571 2.5571 3.4020 3.4020 3.4975 3.4975 3.5089 3.5089 3.7235 3.7235 3.8791 3.8791 3.9443 3.9443 4.1862 4.1862 4.3658 4.3658 4.4151 4.4151 4.4883 4.4883 4.6275 4.6275 4.6450 4.6450 4.9800 4.9800 5.2266 5.2266 6.1425 6.1425 6.7009 6.7009 7.4152 7.4152 7.6464 7.6464 8.8988 8.8988 10.0029 10.0029 12.3796 12.3796 12.4617 12.4617 13.1535 13.1535 k = 0.3939 0.5000-0.0000 ( 4160 PWs) bands (ev): -5.7274 -5.7274 -4.3552 -4.3552 1.2368 1.2368 1.3793 1.3793 2.5477 2.5477 3.4097 3.4097 3.4974 3.4974 3.5087 3.5087 3.7301 3.7301 3.8809 3.8809 3.9415 3.9415 4.1891 4.1891 4.3618 4.3618 4.4174 4.4174 4.4770 4.4770 4.6270 4.6270 4.6431 4.6431 4.9790 4.9790 5.2264 5.2264 6.1614 6.1614 6.7195 6.7195 7.4535 7.4535 7.6869 7.6869 8.8473 8.8473 9.9227 9.9227 12.3528 12.3528 12.4173 12.4173 13.3326 13.3326 k = 0.4091 0.5000-0.0000 ( 4156 PWs) bands (ev): -5.7198 -5.7198 -4.3530 -4.3530 1.2249 1.2249 1.3460 1.3460 2.5396 2.5396 3.4154 3.4154 3.4981 3.4981 3.5088 3.5088 3.7358 3.7358 3.8834 3.8834 3.9382 3.9382 4.1924 4.1924 4.3586 4.3586 4.4194 4.4194 4.4664 4.4664 4.6266 4.6266 4.6409 4.6409 4.9784 4.9784 5.2264 5.2264 6.1781 6.1781 6.7359 6.7359 7.4884 7.4884 7.7244 7.7244 8.8012 8.8012 9.8496 9.8496 12.3285 12.3285 12.3785 12.3785 13.5083 13.5083 k = 0.4242 0.5000-0.0000 ( 4158 PWs) bands (ev): -5.7132 -5.7132 -4.3511 -4.3511 1.2132 1.2132 1.3191 1.3191 2.5327 2.5327 3.4192 3.4192 3.4990 3.4990 3.5093 3.5093 3.7406 3.7406 3.8865 3.8865 3.9345 3.9345 4.1959 4.1959 4.3559 4.3559 4.4207 4.4207 4.4568 4.4568 4.6263 4.6263 4.6386 4.6386 4.9781 4.9781 5.2267 5.2267 6.1925 6.1925 6.7501 6.7501 7.5193 7.5193 7.7585 7.7585 8.7610 8.7610 9.7848 9.7848 12.3069 12.3069 12.3458 12.3458 13.6761 13.6761 k = 0.4394 0.5000-0.0000 ( 4164 PWs) bands (ev): -5.7077 -5.7077 -4.3495 -4.3495 1.2021 1.2021 1.2983 1.2983 2.5270 2.5270 3.4216 3.4216 3.4998 3.4998 3.5103 3.5103 3.7444 3.7444 3.8903 3.8903 3.9304 3.9304 4.1993 4.1993 4.3540 4.3540 4.4213 4.4213 4.4487 4.4487 4.6262 4.6262 4.6363 4.6363 4.9780 4.9780 5.2271 5.2271 6.2045 6.2045 6.7619 6.7619 7.5454 7.5454 7.7883 7.7883 8.7272 8.7272 9.7294 9.7294 12.2883 12.2883 12.3196 12.3196 13.8294 13.8294 k = 0.4545 0.5000-0.0000 ( 4156 PWs) bands (ev): -5.7034 -5.7034 -4.3483 -4.3483 1.1922 1.1922 1.2833 1.2833 2.5226 2.5226 3.4230 3.4230 3.5003 3.5003 3.5117 3.5117 3.7475 3.7475 3.8947 3.8947 3.9258 3.9258 4.2025 4.2025 4.3526 4.3526 4.4208 4.4208 4.4428 4.4428 4.6264 4.6264 4.6342 4.6342 4.9780 4.9780 5.2275 5.2275 6.2139 6.2139 6.7711 6.7711 7.5664 7.5664 7.8130 7.8130 8.7002 8.7002 9.6847 9.6847 12.2728 12.2728 12.2998 12.2998 13.9588 13.9588 k = 0.4697 0.5000-0.0000 ( 4156 PWs) bands (ev): -5.7002 -5.7002 -4.3474 -4.3474 1.1842 1.1842 1.2733 1.2733 2.5194 2.5194 3.4238 3.4238 3.5006 3.5006 3.5130 3.5130 3.7496 3.7496 3.8995 3.8995 3.9209 3.9209 4.2051 4.2051 4.3518 4.3518 4.4194 4.4194 4.4392 4.4392 4.6268 4.6268 4.6323 4.6323 4.9781 4.9781 5.2278 5.2278 6.2207 6.2207 6.7778 6.7778 7.5816 7.5816 7.8315 7.8315 8.6806 8.6806 9.6518 9.6518 12.2609 12.2609 12.2863 12.2863 14.0515 14.0515 k = 0.4848 0.5000-0.0000 ( 4156 PWs) bands (ev): -5.6983 -5.6983 -4.3469 -4.3469 1.1791 1.1791 1.2677 1.2677 2.5175 2.5175 3.4241 3.4241 3.5007 3.5007 3.5139 3.5139 3.7509 3.7509 3.9046 3.9046 3.9158 3.9158 4.2068 4.2068 4.3513 4.3513 4.4179 4.4179 4.4375 4.4375 4.6274 4.6274 4.6308 4.6308 4.9781 4.9781 5.2280 5.2280 6.2248 6.2248 6.7818 6.7818 7.5909 7.5909 7.8431 7.8431 8.6686 8.6686 9.6317 9.6317 12.2534 12.2534 12.2785 12.2785 14.1015 14.1015 k = 0.5000 0.5000-0.0000 ( 4116 PWs) bands (ev): -5.6977 -5.6977 -4.3467 -4.3467 1.1774 1.1774 1.2659 1.2659 2.5169 2.5169 3.4243 3.4243 3.5008 3.5008 3.5143 3.5143 3.7514 3.7514 3.9086 3.9086 3.9121 3.9121 4.2075 4.2075 4.3513 4.3513 4.4175 4.4175 4.4371 4.4371 4.6279 4.6279 4.6303 4.6303 4.9782 4.9782 5.2282 5.2282 6.2262 6.2262 6.7832 6.7832 7.5941 7.5941 7.8470 7.8470 8.6645 8.6645 9.6249 9.6249 12.2508 12.2508 12.2760 12.2760 14.1162 14.1162 k = 0.5000 0.5000-0.0000 ( 4116 PWs) bands (ev): -5.6977 -5.6977 -4.3467 -4.3467 1.1774 1.1774 1.2659 1.2659 2.5169 2.5169 3.4243 3.4243 3.5008 3.5008 3.5143 3.5143 3.7514 3.7514 3.9086 3.9086 3.9121 3.9121 4.2075 4.2075 4.3513 4.3513 4.4175 4.4175 4.4371 4.4371 4.6279 4.6279 4.6303 4.6303 4.9782 4.9782 5.2282 5.2282 6.2262 6.2262 6.7832 6.7832 7.5941 7.5941 7.8470 7.8470 8.6645 8.6645 9.6249 9.6249 12.2508 12.2508 12.2760 12.2760 14.1162 14.1162 k = 0.4891 0.4891-0.0000 ( 4156 PWs) bands (ev): -5.6983 -5.6983 -4.3469 -4.3469 1.1792 1.1792 1.2677 1.2677 2.5175 2.5175 3.4241 3.4241 3.5007 3.5007 3.5139 3.5139 3.7509 3.7509 3.9045 3.9045 3.9160 3.9160 4.2067 4.2067 4.3513 4.3513 4.4180 4.4180 4.4375 4.4375 4.6274 4.6274 4.6308 4.6308 4.9781 4.9781 5.2280 5.2280 6.2247 6.2247 6.7818 6.7818 7.5908 7.5908 7.8430 7.8430 8.6687 8.6687 9.6319 9.6319 12.2535 12.2535 12.2786 12.2786 14.1018 14.1018 k = 0.4783 0.4783-0.0000 ( 4156 PWs) bands (ev): -5.7003 -5.7003 -4.3474 -4.3474 1.1846 1.1846 1.2733 1.2733 2.5195 2.5195 3.4238 3.4238 3.5004 3.5004 3.5132 3.5132 3.7496 3.7496 3.8992 3.8992 3.9212 3.9212 4.2050 4.2050 4.3518 4.3518 4.4196 4.4196 4.4392 4.4392 4.6267 4.6267 4.6325 4.6325 4.9781 4.9781 5.2278 5.2278 6.2205 6.2205 6.7776 6.7776 7.5811 7.5811 7.8314 7.8314 8.6809 8.6809 9.6526 9.6526 12.2611 12.2611 12.2867 12.2867 14.0597 14.0597 k = 0.4674 0.4674-0.0000 ( 4156 PWs) bands (ev): -5.7035 -5.7035 -4.3483 -4.3483 1.1937 1.1937 1.2827 1.2827 2.5228 2.5228 3.4230 3.4230 3.4996 3.4996 3.5126 3.5126 3.7473 3.7473 3.8939 3.8939 3.9265 3.9265 4.2022 4.2022 4.3527 4.3527 4.4214 4.4214 4.4425 4.4425 4.6261 4.6261 4.6346 4.6346 4.9780 4.9780 5.2274 5.2274 6.2134 6.2134 6.7708 6.7708 7.5648 7.5648 7.8133 7.8133 8.7006 8.7006 9.6865 9.6865 12.2730 12.2730 12.3010 12.3010 13.9931 13.9931 k = 0.4565 0.4565-0.0000 ( 4164 PWs) bands (ev): -5.7081 -5.7081 -4.3496 -4.3496 1.2063 1.2063 1.2960 1.2960 2.5273 2.5273 3.4217 3.4217 3.4979 3.4979 3.5129 3.5129 3.7442 3.7442 3.8887 3.8887 3.9318 3.9318 4.1984 4.1984 4.3543 4.3543 4.4225 4.4225 4.4479 4.4479 4.6256 4.6256 4.6372 4.6372 4.9778 4.9778 5.2268 5.2268 6.2036 6.2036 6.7613 6.7613 7.5418 7.5418 7.7904 7.7904 8.7271 8.7271 9.7325 9.7325 12.2884 12.2884 12.3221 12.3221 13.9059 13.9059 k = 0.4457 0.4457-0.0000 ( 4156 PWs) bands (ev): -5.7139 -5.7139 -4.3512 -4.3512 1.2223 1.2223 1.3131 1.3131 2.5332 2.5332 3.4194 3.4194 3.4957 3.4957 3.5144 3.5144 3.7401 3.7401 3.8837 3.8837 3.9369 3.9369 4.1940 4.1940 4.3566 4.3566 4.4227 4.4227 4.4554 4.4554 4.6250 4.6250 4.6403 4.6403 4.9777 4.9777 5.2261 5.2261 6.1909 6.1909 6.7492 6.7492 7.5124 7.5124 7.7642 7.7642 8.7597 8.7597 9.7894 9.7894 12.3069 12.3069 12.3503 12.3503 13.8025 13.8025 k = 0.4348 0.4348-0.0000 ( 4160 PWs) bands (ev): -5.7209 -5.7209 -4.3531 -4.3531 1.2415 1.2415 1.3341 1.3341 2.5404 2.5404 3.4159 3.4159 3.4935 3.4935 3.5169 3.5169 3.7350 3.7350 3.8788 3.8788 3.9420 3.9420 4.1890 4.1890 4.3596 4.3596 4.4221 4.4221 4.4645 4.4645 4.6243 4.6243 4.6438 4.6438 4.9775 4.9775 5.2253 5.2253 6.1755 6.1755 6.7347 6.7347 7.4769 7.4769 7.7358 7.7358 8.7977 8.7977 9.8558 9.8558 12.3286 12.3286 12.3852 12.3852 13.6867 13.6867 k = 0.4239 0.4239-0.0000 ( 4164 PWs) bands (ev): -5.7291 -5.7291 -4.3553 -4.3553 1.2638 1.2638 1.3591 1.3591 2.5488 2.5488 3.4110 3.4110 3.4920 3.4920 3.5203 3.5203 3.7289 3.7289 3.8741 3.8741 3.9470 3.9470 4.1837 4.1837 4.3634 4.3634 4.4209 4.4209 4.4747 4.4747 4.6233 4.6233 4.6478 4.6478 4.9772 4.9772 5.2243 5.2243 6.1573 6.1573 6.7178 6.7178 7.4362 7.4362 7.7059 7.7059 8.8408 8.8408 9.9303 9.9303 12.3535 12.3535 12.4265 12.4265 13.5617 13.5617 k = 0.4130 0.4130-0.0000 ( 4164 PWs) bands (ev): -5.7385 -5.7385 -4.3577 -4.3577 1.2891 1.2891 1.3880 1.3880 2.5585 2.5585 3.4047 3.4047 3.4915 3.4915 3.5245 3.5245 3.7218 3.7218 3.8695 3.8695 3.9519 3.9519 4.1782 4.1782 4.3679 4.3679 4.4190 4.4190 4.4857 4.4857 4.6220 4.6220 4.6522 4.6522 4.9770 4.9770 5.2231 5.2231 6.1363 6.1363 6.6987 6.6987 7.3912 7.3912 7.6746 7.6746 8.8884 8.8884 10.0113 10.0113 12.3818 12.3818 12.4738 12.4738 13.4302 13.4302 k = 0.4022 0.4022-0.0000 ( 4168 PWs) bands (ev): -5.7489 -5.7489 -4.3604 -4.3604 1.3172 1.3172 1.4208 1.4208 2.5695 2.5695 3.3974 3.3974 3.4922 3.4922 3.5295 3.5295 3.7136 3.7136 3.8651 3.8651 3.9568 3.9568 4.1727 4.1727 4.3730 4.3730 4.4166 4.4166 4.4973 4.4973 4.6203 4.6203 4.6570 4.6570 4.9766 4.9766 5.2218 5.2218 6.1127 6.1127 6.6775 6.6775 7.3430 7.3430 7.6420 7.6420 8.9403 8.9403 10.0974 10.0974 12.4133 12.4133 12.5265 12.5265 13.2944 13.2944 k = 0.3913 0.3913-0.0000 ( 4174 PWs) bands (ev): -5.7604 -5.7604 -4.3633 -4.3633 1.3481 1.3481 1.4575 1.4575 2.5817 2.5817 3.3894 3.3894 3.4939 3.4939 3.5352 3.5352 3.7045 3.7045 3.8608 3.8608 3.9618 3.9618 4.1673 4.1673 4.3787 4.3787 4.4137 4.4137 4.5093 4.5093 4.6180 4.6180 4.6622 4.6622 4.9763 4.9763 5.2204 5.2204 6.0865 6.0865 6.6542 6.6542 7.2927 7.2927 7.6079 7.6079 8.9961 8.9961 10.1870 10.1870 12.4479 12.4479 12.5840 12.5840 13.1564 13.1564 k = 0.3804 0.3804-0.0000 ( 4168 PWs) bands (ev): -5.7729 -5.7729 -4.3663 -4.3663 1.3817 1.3817 1.4980 1.4980 2.5951 2.5951 3.3812 3.3812 3.4964 3.4964 3.5416 3.5416 3.6944 3.6944 3.8566 3.8566 3.9668 3.9668 4.1622 4.1622 4.3847 4.3847 4.4105 4.4105 4.5215 4.5215 4.6153 4.6153 4.6678 4.6678 4.9758 4.9758 5.2189 5.2189 6.0578 6.0578 6.6292 6.6292 7.2409 7.2409 7.5722 7.5722 9.0555 9.0555 10.2784 10.2784 12.4851 12.4851 12.6445 12.6445 13.0191 13.0191 k = 0.3696 0.3696-0.0000 ( 4166 PWs) bands (ev): -5.7863 -5.7863 -4.3695 -4.3695 1.4180 1.4180 1.5420 1.5420 2.6097 2.6097 3.3732 3.3732 3.4997 3.4997 3.5486 3.5486 3.6834 3.6834 3.8524 3.8524 3.9717 3.9717 4.1575 4.1575 4.3910 4.3910 4.4069 4.4069 4.5338 4.5338 4.6119 4.6119 4.6738 4.6738 4.9752 4.9752 5.2173 5.2173 6.0266 6.0266 6.6023 6.6023 7.1886 7.1886 7.5346 7.5346 9.1181 9.1181 10.3699 10.3699 12.5234 12.5234 12.7006 12.7006 12.8918 12.8918 k = 0.3587 0.3587-0.0000 ( 4156 PWs) bands (ev): -5.8006 -5.8006 -4.3728 -4.3728 1.4570 1.4570 1.5894 1.5894 2.6255 2.6255 3.3658 3.3658 3.5035 3.5035 3.5562 3.5562 3.6716 3.6716 3.8482 3.8482 3.9767 3.9767 4.1533 4.1533 4.3967 4.3967 4.4038 4.4038 4.5462 4.5462 4.6080 4.6080 4.6802 4.6802 4.9744 4.9744 5.2156 5.2156 5.9931 5.9931 6.5737 6.5737 7.1362 7.1362 7.4950 7.4950 9.1833 9.1833 10.4594 10.4594 12.5554 12.5554 12.6951 12.6951 12.8382 12.8382 k = 0.3478 0.3478-0.0000 ( 4156 PWs) bands (ev): -5.8157 -5.8157 -4.3762 -4.3762 1.4985 1.4985 1.6401 1.6401 2.6424 2.6424 3.3594 3.3594 3.5078 3.5078 3.5644 3.5644 3.6590 3.6590 3.8439 3.8439 3.9817 3.9817 4.1495 4.1495 4.3968 4.3968 4.4061 4.4061 4.5585 4.5585 4.6036 4.6036 4.6869 4.6869 4.9734 4.9734 5.2138 5.2138 5.9575 5.9575 6.5434 6.5434 7.0842 7.0842 7.4534 7.4534 9.2506 9.2506 10.5443 10.5443 12.5232 12.5232 12.6494 12.6494 12.8050 12.8050 k = 0.3370 0.3370-0.0000 ( 4160 PWs) bands (ev): -5.8314 -5.8314 -4.3796 -4.3796 1.5425 1.5425 1.6937 1.6937 2.6604 2.6604 3.3542 3.3542 3.5124 3.5124 3.5730 3.5730 3.6459 3.6459 3.8395 3.8395 3.9865 3.9865 4.1464 4.1464 4.3929 4.3929 4.4123 4.4123 4.5703 4.5703 4.5991 4.5991 4.6938 4.6938 4.9720 4.9720 5.2119 5.2119 5.9199 5.9199 6.5115 6.5115 7.0329 7.0329 7.4097 7.4097 9.3192 9.3192 10.6217 10.6217 12.4019 12.4019 12.6477 12.6477 12.7401 12.7401 k = 0.3261 0.3261-0.0000 ( 4160 PWs) bands (ev): -5.8478 -5.8478 -4.3831 -4.3831 1.5892 1.5892 1.7502 1.7502 2.6795 2.6795 3.3505 3.3505 3.5174 3.5174 3.5819 3.5819 3.6323 3.6323 3.8350 3.8350 3.9912 3.9912 4.1439 4.1439 4.3885 4.3885 4.4189 4.4189 4.5801 4.5801 4.5961 4.5961 4.7011 4.7011 4.9703 4.9703 5.2099 5.2099 5.8804 5.8804 6.4781 6.4781 6.9825 6.9825 7.3640 7.3640 9.3882 9.3882 10.6880 10.6880 12.2646 12.2646 12.5878 12.5878 12.7641 12.7641 k = 0.3152 0.3152-0.0000 ( 4156 PWs) bands (ev): -5.8647 -5.8647 -4.3866 -4.3866 1.6384 1.6384 1.8091 1.8091 2.6997 2.6997 3.3483 3.3483 3.5228 3.5228 3.5910 3.5910 3.6186 3.6186 3.8304 3.8304 3.9956 3.9956 4.1422 4.1422 4.3842 4.3842 4.4255 4.4255 4.5818 4.5818 4.6006 4.6006 4.7087 4.7087 4.9681 4.9681 5.2077 5.2077 5.8392 5.8392 6.4431 6.4431 6.9333 6.9333 7.3163 7.3163 9.4567 9.4567 10.7396 10.7396 12.1249 12.1249 12.5227 12.5227 12.8164 12.8164 k = 0.3043 0.3043-0.0000 ( 4160 PWs) bands (ev): -5.8821 -5.8821 -4.3901 -4.3901 1.6901 1.6901 1.8704 1.8704 2.7208 2.7208 3.3480 3.3480 3.5283 3.5283 3.5982 3.5982 3.6067 3.6067 3.8256 3.8256 3.9996 3.9996 4.1412 4.1412 4.3802 4.3802 4.4318 4.4318 4.5773 4.5773 4.6111 4.6111 4.7163 4.7163 4.9654 4.9654 5.2054 5.2054 5.7965 5.7965 6.4066 6.4066 6.8852 6.8852 7.2667 7.2667 9.5234 9.5234 10.7725 10.7725 11.9855 11.9855 12.4742 12.4742 12.8763 12.8763 k = 0.2935 0.2935-0.0000 ( 4164 PWs) bands (ev): -5.8998 -5.8998 -4.3936 -4.3936 1.7442 1.7442 1.9337 1.9337 2.7429 2.7429 3.3494 3.3494 3.5340 3.5340 3.5886 3.5886 3.6118 3.6118 3.8208 3.8208 4.0028 4.0028 4.1412 4.1412 4.3767 4.3767 4.4379 4.4379 4.5715 4.5715 4.6226 4.6226 4.7242 4.7242 4.9621 4.9621 5.2029 5.2029 5.7525 5.7525 6.3687 6.3687 6.8385 6.8385 7.2153 7.2153 9.5870 9.5870 10.7840 10.7840 11.8473 11.8473 12.4463 12.4463 12.9403 12.9403 k = 0.2826 0.2826-0.0000 ( 4162 PWs) bands (ev): -5.9178 -5.9178 -4.3971 -4.3971 1.8008 1.8008 1.9988 1.9988 2.7659 2.7659 3.3527 3.3527 3.5396 3.5396 3.5749 3.5749 3.6214 3.6214 3.8159 3.8159 4.0052 4.0052 4.1421 4.1421 4.3738 4.3738 4.4438 4.4438 4.5653 4.5653 4.6342 4.6342 4.7321 4.7321 4.9583 4.9583 5.2001 5.2001 5.7074 5.7074 6.3293 6.3293 6.7931 6.7931 7.1624 7.1624 9.6459 9.6459 10.7730 10.7730 11.7111 11.7111 12.4392 12.4392 13.0072 13.0072 k = 0.2717 0.2717-0.0000 ( 4148 PWs) bands (ev): -5.9360 -5.9360 -4.4005 -4.4005 1.8597 1.8597 2.0655 2.0655 2.7898 2.7898 3.3578 3.3578 3.5437 3.5437 3.5627 3.5627 3.6315 3.6315 3.8111 3.8111 4.0065 4.0065 4.1442 4.1442 4.3719 4.3719 4.4492 4.4492 4.5591 4.5591 4.6457 4.6457 4.7402 4.7402 4.9538 4.9538 5.1970 5.1970 5.6614 5.6614 6.2886 6.2886 6.7491 6.7491 7.1082 7.1082 9.6984 9.6984 10.7405 10.7405 11.5772 11.5772 12.4502 12.4502 13.0750 13.0750 k = 0.2609 0.2609-0.0000 ( 4148 PWs) bands (ev): -5.9542 -5.9542 -4.4038 -4.4038 1.9210 1.9210 2.1335 2.1335 2.8145 2.8145 3.3645 3.3645 3.5398 3.5398 3.5590 3.5590 3.6417 3.6417 3.8065 3.8065 4.0064 4.0064 4.1474 4.1474 4.3707 4.3707 4.4542 4.4542 4.5531 4.5531 4.6569 4.6569 4.7482 4.7482 4.9486 4.9486 5.1934 5.1934 5.6147 5.6147 6.2465 6.2465 6.7064 6.7064 7.0528 7.0528 9.7426 9.7426 10.6897 10.6897 11.4461 11.4461 12.4750 12.4750 13.1369 13.1369 k = 0.2500 0.2500-0.0000 ( 4140 PWs) bands (ev): -5.9725 -5.9725 -4.4071 -4.4071 1.9844 1.9844 2.2026 2.2026 2.8399 2.8399 3.3726 3.3726 3.5280 3.5280 3.5635 3.5635 3.6523 3.6523 3.8023 3.8023 4.0049 4.0049 4.1519 4.1519 4.3707 4.3707 4.4586 4.4586 4.5473 4.5473 4.6677 4.6677 4.7562 4.7562 4.9428 4.9428 5.1894 5.1894 5.5676 5.5676 6.2032 6.2032 6.6650 6.6650 6.9965 6.9965 9.7768 9.7768 10.6244 10.6244 11.3179 11.3179 12.5095 12.5095 13.1838 13.1838 k = 0.2391 0.2391-0.0000 ( 4148 PWs) bands (ev): -5.9907 -5.9907 -4.4103 -4.4103 2.0500 2.0500 2.2724 2.2724 2.8659 2.8659 3.3818 3.3818 3.5150 3.5150 3.5696 3.5696 3.6631 3.6631 3.7986 3.7986 4.0020 4.0020 4.1574 4.1574 4.3717 4.3717 4.4624 4.4624 4.5419 4.5419 4.6781 4.6781 4.7641 4.7641 4.9362 4.9362 5.1845 5.1845 5.5202 5.5202 6.1588 6.1588 6.6250 6.6250 6.9398 6.9398 9.7989 9.7989 10.5491 10.5491 11.1929 11.1929 12.5510 12.5510 13.2333 13.2333 k = 0.2283 0.2283-0.0000 ( 4140 PWs) bands (ev): -6.0087 -6.0087 -4.4135 -4.4135 2.1176 2.1176 2.3428 2.3428 2.8925 2.8925 3.3917 3.3917 3.5025 3.5025 3.5762 3.5762 3.6742 3.6742 3.7957 3.7957 3.9979 3.9979 4.1639 4.1639 4.3738 4.3738 4.4656 4.4656 4.5371 4.5371 4.6878 4.6878 4.7719 4.7719 4.9291 4.9291 5.1789 5.1789 5.4728 5.4728 6.1133 6.1133 6.5862 6.5862 6.8829 6.8829 9.8071 9.8071 10.4680 10.4680 11.0715 11.0715 12.5996 12.5996 13.3006 13.3006 k = 0.2174 0.2174-0.0000 ( 4144 PWs) bands (ev): -6.0265 -6.0265 -4.4165 -4.4165 2.1872 2.1872 2.4136 2.4136 2.9196 2.9196 3.4011 3.4011 3.4912 3.4912 3.5827 3.5827 3.6858 3.6858 3.7939 3.7939 3.9928 3.9928 4.1712 4.1712 4.3768 4.3768 4.4680 4.4680 4.5329 4.5329 4.6966 4.6966 4.7796 4.7796 4.9213 4.9213 5.1722 5.1722 5.4256 5.4256 6.0670 6.0670 6.5487 6.5487 6.8264 6.8264 9.7997 9.7997 10.3856 10.3856 10.9537 10.9537 12.6569 12.6569 13.3857 13.3857 k = 0.2065 0.2065-0.0000 ( 4146 PWs) bands (ev): -6.0439 -6.0439 -4.4195 -4.4195 2.2585 2.2585 2.4845 2.4845 2.9471 2.9471 3.4092 3.4092 3.4820 3.4820 3.5890 3.5890 3.6978 3.6978 3.7933 3.7933 3.9871 3.9871 4.1790 4.1790 4.3808 4.3808 4.4696 4.4696 4.5293 4.5293 4.7043 4.7043 4.7871 4.7871 4.9132 4.9132 5.1643 5.1643 5.3788 5.3788 6.0199 6.0199 6.5125 6.5125 6.7706 6.7706 9.7749 9.7749 10.3056 10.3056 10.8400 10.8400 12.7248 12.7248 13.4844 13.4844 k = 0.1957 0.1957-0.0000 ( 4146 PWs) bands (ev): -6.0609 -6.0609 -4.4224 -4.4224 2.3315 2.3315 2.5553 2.5553 2.9749 2.9749 3.4139 3.4139 3.4765 3.4765 3.5952 3.5952 3.7101 3.7101 3.7944 3.7944 3.9812 3.9812 4.1870 4.1870 4.3855 4.3855 4.4704 4.4704 4.5264 4.5264 4.7105 4.7105 4.7944 4.7944 4.9049 4.9049 5.1550 5.1550 5.3328 5.3328 5.9724 5.9724 6.4777 6.4777 6.7161 6.7161 9.7319 9.7319 10.2316 10.2316 10.7304 10.7304 12.8049 12.8049 13.5920 13.5920 k = 0.1848 0.1848-0.0000 ( 4144 PWs) bands (ev): -6.0774 -6.0774 -4.4251 -4.4251 2.4060 2.4060 2.6257 2.6257 3.0028 3.0028 3.4137 3.4137 3.4758 3.4758 3.6010 3.6010 3.7221 3.7221 3.7974 3.7974 3.9758 3.9758 4.1950 4.1950 4.3908 4.3908 4.4703 4.4703 4.5241 4.5241 4.7145 4.7145 4.8017 4.8017 4.8967 4.8967 5.1440 5.1440 5.2878 5.2878 5.9246 5.9246 6.4443 6.4443 6.6634 6.6634 9.6712 9.6712 10.1654 10.1654 10.6252 10.6252 12.8977 12.8977 13.7036 13.7036 k = 0.1739 0.1739-0.0000 ( 4144 PWs) bands (ev): -6.0934 -6.0934 -4.4278 -4.4278 2.4817 2.4817 2.6957 2.6957 3.0308 3.0308 3.4090 3.4090 3.4795 3.4795 3.6068 3.6068 3.7333 3.7333 3.8026 3.8026 3.9714 3.9714 4.2027 4.2027 4.3965 4.3965 4.4696 4.4696 4.5221 4.5221 4.7156 4.7156 4.8088 4.8088 4.8892 4.8892 5.1312 5.1312 5.2442 5.2442 5.8769 5.8769 6.4125 6.4125 6.6130 6.6130 9.5951 9.5951 10.1073 10.1073 10.5246 10.5246 13.0032 13.0032 13.8155 13.8155 k = 0.1630 0.1630-0.0000 ( 4144 PWs) bands (ev): -6.1088 -6.1088 -4.4303 -4.4303 2.5585 2.5585 2.7649 2.7649 3.0588 3.0588 3.4017 3.4017 3.4855 3.4855 3.6125 3.6125 3.7430 3.7430 3.8098 3.8098 3.9689 3.9689 4.2097 4.2097 4.4024 4.4024 4.4683 4.4683 4.5202 4.5202 4.7130 4.7130 4.8160 4.8160 4.8828 4.8828 5.1164 5.1164 5.2023 5.2023 5.8294 5.8294 6.3825 6.3825 6.5654 6.5654 9.5073 9.5073 10.0559 10.0559 10.4289 10.4289 13.1208 13.1208 13.9258 13.9258 k = 0.1522 0.1522-0.0000 ( 4132 PWs) bands (ev): -6.1234 -6.1234 -4.4327 -4.4327 2.6360 2.6360 2.8333 2.8333 3.0867 3.0867 3.3932 3.3932 3.4923 3.4923 3.6185 3.6185 3.7510 3.7510 3.8178 3.8178 3.9695 3.9695 4.2160 4.2160 4.4083 4.4083 4.4666 4.4666 4.5181 4.5181 4.7060 4.7060 4.8232 4.8232 4.8781 4.8781 5.0995 5.0995 5.1625 5.1625 5.7825 5.7825 6.3546 6.3546 6.5209 6.5209 9.4116 9.4116 10.0099 10.0099 10.3383 10.3383 13.2497 13.2497 14.0350 14.0350 k = 0.1413 0.1413-0.0000 ( 4148 PWs) bands (ev): -6.1373 -6.1373 -4.4350 -4.4350 2.7137 2.7137 2.9004 2.9004 3.1143 3.1143 3.3845 3.3845 3.4991 3.4991 3.6249 3.6249 3.7573 3.7573 3.8251 3.8251 3.9739 3.9739 4.2210 4.2210 4.4138 4.4138 4.4646 4.4646 4.5154 4.5154 4.6939 4.6939 4.8305 4.8305 4.8752 4.8752 5.0803 5.0803 5.1252 5.1252 5.7366 5.7366 6.3290 6.3290 6.4799 6.4799 9.3114 9.3114 9.9678 9.9678 10.2530 10.2530 13.3887 13.3887 14.1436 14.1436 k = 0.1304 0.1304-0.0000 ( 4142 PWs) bands (ev): -6.1505 -6.1505 -4.4371 -4.4371 2.7912 2.7912 2.9660 2.9660 3.1419 3.1419 3.3761 3.3761 3.5062 3.5062 3.6320 3.6320 3.7625 3.7625 3.8302 3.8302 3.9826 3.9826 4.2247 4.2247 4.4189 4.4189 4.4624 4.4624 4.5120 4.5120 4.6769 4.6769 4.8380 4.8380 4.8742 4.8742 5.0588 5.0588 5.0911 5.0911 5.6921 5.6921 6.3063 6.3063 6.4425 6.4425 9.2094 9.2094 9.9290 9.9290 10.1731 10.1731 13.5367 13.5367 14.2525 14.2525 k = 0.1196 0.1196-0.0000 ( 4138 PWs) bands (ev): -6.1627 -6.1627 -4.4391 -4.4391 2.8675 2.8675 3.0294 3.0294 3.1698 3.1698 3.3682 3.3682 3.5137 3.5137 3.6396 3.6396 3.7668 3.7668 3.8323 3.8323 3.9951 3.9951 4.2266 4.2266 4.4234 4.4234 4.4601 4.4601 4.5074 4.5074 4.6553 4.6553 4.8456 4.8456 4.8747 4.8747 5.0353 5.0353 5.0605 5.0605 5.6494 5.6494 6.2866 6.2866 6.4089 6.4089 9.1078 9.1078 9.8931 9.8931 10.0989 10.0989 13.6927 13.6927 14.3618 14.3618 k = 0.1087 0.1087-0.0000 ( 4130 PWs) bands (ev): -6.1740 -6.1740 -4.4410 -4.4410 2.9417 2.9417 3.0893 3.0893 3.1991 3.1991 3.3612 3.3612 3.5225 3.5225 3.6480 3.6480 3.7706 3.7706 3.8318 3.8318 4.0099 4.0099 4.2262 4.2262 4.4271 4.4271 4.4577 4.4577 4.5015 4.5015 4.6299 4.6299 4.8531 4.8531 4.8763 4.8763 5.0108 5.0108 5.0329 5.0329 5.6089 5.6089 6.2704 6.2704 6.3788 6.3788 9.0083 9.0083 9.8600 9.8600 10.0305 10.0305 13.8555 13.8555 14.4715 14.4715 k = 0.0978 0.0978-0.0000 ( 4136 PWs) bands (ev): -6.1844 -6.1844 -4.4427 -4.4427 3.0119 3.0119 3.1426 3.1426 3.2326 3.2326 3.3554 3.3554 3.5333 3.5333 3.6569 3.6569 3.7738 3.7738 3.8292 3.8292 4.0250 4.0250 4.2231 4.2231 4.4300 4.4300 4.4551 4.4551 4.4942 4.4942 4.6014 4.6014 4.8604 4.8604 4.8787 4.8787 4.9869 4.9869 5.0077 5.0077 5.5710 5.5710 6.2577 6.2577 6.3523 6.3523 8.9125 8.9125 9.8297 9.8297 9.9681 9.9681 14.0239 14.0239 14.5813 14.5813 k = 0.0870 0.0870-0.0000 ( 4144 PWs) bands (ev): -6.1939 -6.1939 -4.4442 -4.4442 3.0762 3.0762 3.1847 3.1847 3.2747 3.2747 3.3518 3.3518 3.5474 3.5474 3.6664 3.6664 3.7765 3.7765 3.8252 3.8252 4.0387 4.0387 4.2162 4.2162 4.4322 4.4322 4.4523 4.4523 4.4856 4.4856 4.5711 4.5711 4.8671 4.8671 4.8816 4.8816 4.9648 4.9648 4.9844 4.9844 5.5362 5.5362 6.2486 6.2486 6.3292 6.3292 8.8219 8.8219 9.8022 9.8022 9.9118 9.9118 14.1966 14.1966 14.6906 14.6906 k = 0.0761 0.0761-0.0000 ( 4138 PWs) bands (ev): -6.2022 -6.2022 -4.4456 -4.4456 3.1323 3.1323 3.2146 3.2146 3.3199 3.3199 3.3574 3.3574 3.5657 3.5657 3.6765 3.6765 3.7789 3.7789 3.8204 3.8204 4.0493 4.0493 4.2048 4.2048 4.4336 4.4336 4.4495 4.4495 4.4762 4.4762 4.5403 4.5403 4.8731 4.8731 4.8851 4.8851 4.9453 4.9453 4.9633 4.9633 5.5046 5.5046 6.2429 6.2429 6.3092 6.3092 8.7377 8.7377 9.7777 9.7777 9.8618 9.8618 14.3719 14.3719 14.7985 14.7985 k = 0.0652 0.0652-0.0000 ( 4128 PWs) bands (ev): -6.2096 -6.2096 -4.4468 -4.4468 3.1784 3.1784 3.2357 3.2357 3.3349 3.3349 3.4017 3.4017 3.5887 3.5887 3.6871 3.6871 3.7808 3.7808 3.8151 3.8151 4.0555 4.0555 4.1878 4.1878 4.4342 4.4342 4.4465 4.4465 4.4668 4.4668 4.5108 4.5108 4.8780 4.8780 4.8889 4.8889 4.9287 4.9287 4.9447 4.9447 5.4767 5.4767 6.2401 6.2401 6.2922 6.2922 8.6612 8.6612 9.7563 9.7563 9.8183 9.8183 14.5478 14.5478 14.9033 14.9033 k = 0.0543 0.0543-0.0000 ( 4128 PWs) bands (ev): -6.2158 -6.2158 -4.4478 -4.4478 3.2139 3.2139 3.2511 3.2511 3.3366 3.3366 3.4640 3.4640 3.6164 3.6164 3.6982 3.6982 3.7824 3.7824 3.8093 3.8093 4.0565 4.0565 4.1642 4.1642 4.4335 4.4335 4.4436 4.4436 4.4579 4.4579 4.4849 4.4849 4.8817 4.8817 4.8928 4.8928 4.9149 4.9149 4.9290 4.9290 5.4526 5.4526 6.2397 6.2397 6.2781 6.2781 8.5938 8.5938 9.7381 9.7381 9.7812 9.7812 14.7211 14.7211 15.0025 15.0025 k = 0.0435 0.0435-0.0000 ( 4125 PWs) bands (ev): -6.2210 -6.2210 -4.4486 -4.4486 3.2396 3.2396 3.2620 3.2620 3.3379 3.3379 3.5275 3.5275 3.6477 3.6477 3.7099 3.7099 3.7834 3.7834 3.8034 3.8034 4.0521 4.0521 4.1342 4.1342 4.4298 4.4298 4.4411 4.4411 4.4499 4.4499 4.4657 4.4657 4.8841 4.8841 4.8964 4.8964 4.9040 4.9040 4.9168 4.9168 5.4326 5.4326 6.2408 6.2408 6.2667 6.2667 8.5365 8.5365 9.7231 9.7231 9.7507 9.7507 14.8866 14.8866 15.0920 15.0920 k = 0.0326 0.0326-0.0000 ( 4131 PWs) bands (ev): -6.2250 -6.2250 -4.4493 -4.4493 3.2572 3.2572 3.2692 3.2692 3.3399 3.3399 3.5861 3.5861 3.6808 3.6808 3.7228 3.7228 3.7839 3.7839 3.7971 3.7971 4.0434 4.0434 4.0991 4.0991 4.4213 4.4213 4.4393 4.4393 4.4437 4.4437 4.4558 4.4558 4.8854 4.8854 4.8948 4.8948 4.9002 4.9002 4.9083 4.9083 5.4169 5.4169 6.2428 6.2428 6.2580 6.2580 8.4907 8.4907 9.7113 9.7113 9.7269 9.7269 15.0358 15.0358 15.1658 15.1658 k = 0.0217 0.0217-0.0000 ( 4131 PWs) bands (ev): -6.2279 -6.2279 -4.4498 -4.4498 3.2684 3.2684 3.2735 3.2735 3.3420 3.3420 3.6324 3.6324 3.7144 3.7144 3.7374 3.7374 3.7835 3.7835 3.7904 3.7904 4.0327 4.0327 4.0628 4.0628 4.4112 4.4112 4.4383 4.4383 4.4400 4.4400 4.4517 4.4517 4.8854 4.8854 4.8891 4.8891 4.9009 4.9009 4.9047 4.9047 5.4056 5.4056 6.2448 6.2448 6.2518 6.2518 8.4571 8.4571 9.7029 9.7029 9.7099 9.7099 15.1555 15.1555 15.2184 15.2184 k = 0.0109 0.0109-0.0000 ( 4139 PWs) bands (ev): -6.2296 -6.2296 -4.4501 -4.4501 3.2745 3.2745 3.2758 3.2758 3.3437 3.3437 3.6598 3.6598 3.7454 3.7454 3.7527 3.7527 3.7813 3.7813 3.7830 3.7830 4.0236 4.0236 4.0325 4.0325 4.4041 4.4041 4.4376 4.4376 4.4380 4.4380 4.4501 4.4501 4.8847 4.8847 4.8855 4.8855 4.8996 4.8996 4.9052 4.9052 5.3987 5.3987 6.2463 6.2463 6.2481 6.2481 8.4366 8.4366 9.6979 9.6979 9.6996 9.6996 15.2321 15.2321 15.2484 15.2484 k = 0.0000 0.0000 0.0000 ( 4139 PWs) bands (ev): -6.2302 -6.2302 -4.4502 -4.4502 3.2764 3.2764 3.2764 3.2764 3.3443 3.3443 3.6682 3.6682 3.7616 3.7616 3.7616 3.7616 3.7774 3.7774 3.7774 3.7774 4.0200 4.0200 4.0200 4.0200 4.4016 4.4016 4.4374 4.4374 4.4374 4.4374 4.4497 4.4497 4.8844 4.8844 4.8844 4.8844 4.8991 4.8991 4.9056 4.9056 5.3964 5.3964 6.2469 6.2469 6.2469 6.2469 8.4298 8.4298 9.6962 9.6962 9.6962 9.6962 15.2580 15.2580 15.2580 15.2580 k = 0.0000 0.0000 0.0000 ( 4139 PWs) bands (ev): -6.2302 -6.2302 -4.4502 -4.4502 3.2764 3.2764 3.2764 3.2764 3.3443 3.3443 3.6682 3.6682 3.7616 3.7616 3.7616 3.7616 3.7774 3.7774 3.7774 3.7774 4.0200 4.0200 4.0200 4.0200 4.4016 4.4016 4.4374 4.4374 4.4374 4.4374 4.4497 4.4497 4.8844 4.8844 4.8844 4.8844 4.8991 4.8991 4.9056 4.9056 5.3964 5.3964 6.2469 6.2469 6.2469 6.2469 8.4298 8.4298 9.6962 9.6962 9.6962 9.6962 15.2580 15.2580 15.2580 15.2580 k = 0.0089 0.0089 0.0089 ( 4139 PWs) bands (ev): -6.2296 -6.2296 -4.4501 -4.4501 3.2749 3.2749 3.2753 3.2753 3.3437 3.3437 3.6599 3.6599 3.7457 3.7457 3.7518 3.7518 3.7815 3.7815 3.7827 3.7827 4.0257 4.0257 4.0308 4.0308 4.4041 4.4041 4.4376 4.4376 4.4381 4.4381 4.4501 4.4501 4.8848 4.8848 4.8855 4.8855 4.8995 4.8995 4.9052 4.9052 5.3987 5.3987 6.2463 6.2463 6.2481 6.2481 8.4367 8.4367 9.6987 9.6987 9.6989 9.6989 15.2312 15.2312 15.2487 15.2487 k = 0.0179 0.0179 0.0179 ( 4130 PWs) bands (ev): -6.2278 -6.2278 -4.4498 -4.4498 3.2700 3.2700 3.2717 3.2717 3.3421 3.3421 3.6351 3.6351 3.7125 3.7125 3.7349 3.7349 3.7843 3.7843 3.7886 3.7886 4.0402 4.0402 4.0581 4.0581 4.4108 4.4108 4.4383 4.4383 4.4401 4.4401 4.4519 4.4519 4.8857 4.8857 4.8891 4.8891 4.9005 4.9005 4.9047 4.9047 5.4057 5.4057 6.2449 6.2449 6.2518 6.2518 8.4574 8.4574 9.7061 9.7061 9.7070 9.7070 15.1562 15.1562 15.2116 15.2116 k = 0.0268 0.0268 0.0268 ( 4136 PWs) bands (ev): -6.2249 -6.2249 -4.4493 -4.4493 3.2609 3.2609 3.2647 3.2647 3.3400 3.3400 3.5959 3.5959 3.6719 3.6719 3.7171 3.7171 3.7854 3.7854 3.7926 3.7926 4.0578 4.0578 4.0930 4.0930 4.4195 4.4195 4.4395 4.4395 4.4435 4.4435 4.4564 4.4564 4.8863 4.8863 4.8952 4.8952 4.8996 4.8996 4.9076 4.9076 5.4174 5.4174 6.2431 6.2431 6.2580 6.2580 8.4913 8.4913 9.7184 9.7184 9.7204 9.7204 15.0456 15.0456 15.1296 15.1296 k = 0.0357 0.0357 0.0357 ( 4124 PWs) bands (ev): -6.2208 -6.2208 -4.4486 -4.4486 3.2466 3.2466 3.2533 3.2533 3.3382 3.3382 3.5468 3.5468 3.6300 3.6300 3.6993 3.6993 3.7857 3.7857 3.7955 3.7955 4.0741 4.0741 4.1295 4.1295 4.4262 4.4262 4.4413 4.4413 4.4485 4.4485 4.4670 4.4670 4.8853 4.8853 4.8974 4.8974 4.9041 4.9041 4.9143 4.9143 5.4337 5.4337 6.2419 6.2419 6.2666 6.2666 8.5376 8.5376 9.7356 9.7356 9.7391 9.7391 14.9124 14.9124 15.0076 15.0076 k = 0.0446 0.0446 0.0446 ( 4130 PWs) bands (ev): -6.2156 -6.2156 -4.4477 -4.4477 3.2252 3.2252 3.2367 3.2367 3.3365 3.3365 3.4924 3.4924 3.5912 3.5912 3.6812 3.6812 3.7856 3.7856 3.7977 3.7977 4.0863 4.0863 4.1639 4.1639 4.4295 4.4295 4.4433 4.4433 4.4551 4.4551 4.4840 4.4840 4.8816 4.8816 4.8960 4.8960 4.9159 4.9159 4.9241 4.9241 5.4549 5.4549 6.2423 6.2423 6.2776 6.2776 8.5952 8.5952 9.7576 9.7576 9.7630 9.7630 14.7664 14.7664 14.8644 14.8644 k = 0.0536 0.0536 0.0536 ( 4127 PWs) bands (ev): -6.2093 -6.2093 -4.4467 -4.4467 3.1954 3.1954 3.2143 3.2143 3.3333 3.3333 3.4374 3.4374 3.5586 3.5586 3.6625 3.6625 3.7853 3.7853 3.7995 3.7995 4.0930 4.0930 4.1943 4.1943 4.4309 4.4309 4.4453 4.4453 4.4632 4.4632 4.5044 4.5044 4.8753 4.8753 4.8958 4.8958 4.9311 4.9311 4.9368 4.9368 5.4808 5.4808 6.2455 6.2455 6.2910 6.2910 8.6630 8.6630 9.7844 9.7844 9.7921 9.7921 14.6137 14.6137 14.7116 14.7116 k = 0.0625 0.0625 0.0625 ( 4127 PWs) bands (ev): -6.2018 -6.2018 -4.4454 -4.4454 3.1566 3.1566 3.1857 3.1857 3.3199 3.3199 3.3925 3.3925 3.5338 3.5338 3.6436 3.6436 3.7850 3.7850 3.8009 3.8009 4.0941 4.0941 4.2196 4.2196 4.4313 4.4313 4.4476 4.4476 4.4727 4.4727 4.5255 4.5255 4.8669 4.8669 4.8962 4.8962 4.9497 4.9497 4.9521 4.9521 5.5116 5.5116 6.2523 6.2523 6.3067 6.3067 8.7399 8.7399 9.8158 9.8158 9.8261 9.8261 14.4583 14.4583 14.5551 14.5551 k = 0.0714 0.0714 0.0714 ( 4139 PWs) bands (ev): -6.1932 -6.1932 -4.4440 -4.4440 3.1094 3.1094 3.1502 3.1502 3.2815 3.2815 3.3742 3.3742 3.5170 3.5170 3.6246 3.6246 3.7844 3.7844 3.8019 3.8019 4.0900 4.0900 4.2397 4.2397 4.4310 4.4310 4.4500 4.4500 4.4829 4.4829 4.5452 4.5452 4.8568 4.8568 4.8970 4.8970 4.9700 4.9700 4.9717 4.9717 5.5471 5.5471 6.2638 6.2638 6.3247 6.3247 8.8246 8.8246 9.8518 9.8518 9.8650 9.8650 14.3028 14.3028 14.3981 14.3981 k = 0.0804 0.0804 0.0804 ( 4127 PWs) bands (ev): -6.1836 -6.1836 -4.4424 -4.4424 3.0553 3.0553 3.1074 3.1074 3.2290 3.2290 3.3732 3.3732 3.5070 3.5070 3.6056 3.6056 3.7839 3.7839 3.8026 3.8026 4.0816 4.0816 4.2551 4.2551 4.4304 4.4304 4.4525 4.4525 4.4932 4.4932 4.5624 4.5624 4.8454 4.8454 4.8980 4.8980 4.9903 4.9903 4.9968 4.9968 5.5873 5.5873 6.2805 6.2805 6.3449 6.3449 8.9160 8.9160 9.8923 9.8923 9.9086 9.9086 14.1487 14.1487 14.2425 14.2425 k = 0.0893 0.0893 0.0893 ( 4139 PWs) bands (ev): -6.1729 -6.1729 -4.4406 -4.4406 2.9960 2.9960 3.0569 3.0569 3.1748 3.1748 3.3779 3.3779 3.5025 3.5025 3.5866 3.5866 3.7834 3.7834 3.8028 3.8028 4.0699 4.0699 4.2664 4.2664 4.4294 4.4294 4.4545 4.4545 4.5029 4.5029 4.5764 4.5764 4.8328 4.8328 4.8992 4.8992 5.0125 5.0125 5.0247 5.0247 5.6319 5.6319 6.3028 6.3028 6.3671 6.3671 9.0132 9.0132 9.9371 9.9371 9.9567 9.9567 13.9973 13.9973 14.0893 14.0893 k = 0.0982 0.0982 0.0982 ( 4133 PWs) bands (ev): -6.1611 -6.1611 -4.4386 -4.4386 2.9332 2.9332 2.9997 2.9997 3.1220 3.1220 3.3850 3.3850 3.5021 3.5021 3.5675 3.5675 3.7829 3.7829 3.8026 3.8026 4.0558 4.0558 4.2745 4.2745 4.4282 4.4282 4.4560 4.4560 4.5117 4.5117 4.5871 4.5871 4.8193 4.8193 4.9005 4.9005 5.0360 5.0360 5.0547 5.0547 5.6807 5.6807 6.3310 6.3310 6.3912 6.3912 9.1150 9.1150 9.9861 9.9861 10.0091 10.0091 13.8495 13.8495 13.9395 13.9395 k = 0.1071 0.1071 0.1071 ( 4139 PWs) bands (ev): -6.1484 -6.1484 -4.4364 -4.4364 2.8679 2.8679 2.9373 2.9373 3.0702 3.0702 3.3937 3.3937 3.5050 3.5050 3.5483 3.5483 3.7824 3.7824 3.8017 3.8017 4.0403 4.0403 4.2799 4.2799 4.4270 4.4270 4.4568 4.4568 4.5192 4.5192 4.5947 4.5947 4.8053 4.8053 4.9020 4.9020 5.0603 5.0603 5.0861 5.0861 5.7332 5.7332 6.3649 6.3649 6.4172 6.4172 9.2208 9.2208 10.0390 10.0390 10.0655 10.0655 13.7061 13.7061 13.7936 13.7936 k = 0.1161 0.1161 0.1161 ( 4142 PWs) bands (ev): -6.1347 -6.1347 -4.4340 -4.4340 2.8012 2.8012 2.8716 2.8716 3.0186 3.0186 3.4036 3.4036 3.5103 3.5103 3.5289 3.5289 3.7820 3.7820 3.8001 3.8001 4.0244 4.0244 4.2834 4.2834 4.4257 4.4257 4.4569 4.4569 4.5254 4.5254 4.5993 4.5993 4.7908 4.7908 4.9035 4.9035 5.0848 5.0848 5.1183 5.1183 5.7889 5.7889 6.4044 6.4044 6.4448 6.4448 9.3296 9.3296 10.0958 10.0958 10.1256 10.1256 13.5677 13.5677 13.6520 13.6520 k = 0.1250 0.1250 0.1250 ( 4130 PWs) bands (ev): -6.1201 -6.1201 -4.4315 -4.4315 2.7337 2.7337 2.8041 2.8041 2.9661 2.9661 3.4145 3.4145 3.5094 3.5094 3.5175 3.5175 3.7819 3.7819 3.7977 3.7977 4.0087 4.0087 4.2855 4.2855 4.4244 4.4244 4.4562 4.4562 4.5305 4.5305 4.6016 4.6016 4.7763 4.7763 4.9053 4.9053 5.1089 5.1089 5.1505 5.1505 5.8471 5.8471 6.4492 6.4492 6.4738 6.4738 9.4408 9.4408 10.1560 10.1560 10.1892 10.1892 13.4349 13.4349 13.5149 13.5149 k = 0.1339 0.1339 0.1339 ( 4136 PWs) bands (ev): -6.1047 -6.1047 -4.4288 -4.4288 2.6657 2.6657 2.7357 2.7357 2.9124 2.9124 3.4262 3.4262 3.4898 3.4898 3.5263 3.5263 3.7819 3.7819 3.7941 3.7941 3.9940 3.9940 4.2863 4.2863 4.4231 4.4231 4.4548 4.4548 4.5347 4.5347 4.6018 4.6018 4.7620 4.7620 4.9071 4.9071 5.1322 5.1322 5.1821 5.1821 5.9073 5.9073 6.4989 6.4989 6.5039 6.5039 9.5536 9.5536 10.2196 10.2196 10.2559 10.2559 13.3082 13.3082 13.3820 13.3820 k = 0.1429 0.1429 0.1429 ( 4148 PWs) bands (ev): -6.0883 -6.0883 -4.4259 -4.4259 2.5978 2.5978 2.6670 2.6670 2.8570 2.8570 3.4383 3.4383 3.4706 3.4706 3.5363 3.5363 3.7822 3.7822 3.7896 3.7896 3.9808 3.9808 4.2862 4.2862 4.4218 4.4218 4.4526 4.4526 4.5380 4.5380 4.6002 4.6002 4.7481 4.7481 4.9092 4.9092 5.1544 5.1544 5.2127 5.2127 5.9688 5.9688 6.5348 6.5348 6.5531 6.5531 9.6675 9.6675 10.2861 10.2861 10.3253 10.3253 13.1882 13.1882 13.2520 13.2520 k = 0.1518 0.1518 0.1518 ( 4148 PWs) bands (ev): -6.0712 -6.0712 -4.4228 -4.4228 2.5301 2.5301 2.5984 2.5984 2.8001 2.8001 3.4465 3.4465 3.4563 3.4563 3.5473 3.5473 3.7830 3.7830 3.7840 3.7840 3.9694 3.9694 4.2854 4.2854 4.4207 4.4207 4.4499 4.4499 4.5410 4.5410 4.5970 4.5970 4.7352 4.7352 4.9114 4.9114 5.1752 5.1752 5.2418 5.2418 6.0308 6.0308 6.5663 6.5663 6.6113 6.6113 9.7818 9.7818 10.3553 10.3553 10.3969 10.3969 13.0753 13.0753 13.1204 13.1204 k = 0.1607 0.1607 0.1607 ( 4154 PWs) bands (ev): -6.0533 -6.0533 -4.4197 -4.4197 2.4630 2.4630 2.5303 2.5303 2.7415 2.7415 3.4307 3.4307 3.4668 3.4668 3.5590 3.5590 3.7775 3.7775 3.7843 3.7843 3.9599 3.9599 4.2839 4.2839 4.4198 4.4198 4.4467 4.4467 4.5435 4.5435 4.5922 4.5922 4.7235 4.7235 4.9138 4.9138 5.1943 5.1943 5.2692 5.2692 6.0928 6.0928 6.5980 6.5980 6.6730 6.6730 9.8959 9.8959 10.4268 10.4268 10.4704 10.4704 12.9702 12.9702 12.9767 12.9767 k = 0.1696 0.1696 0.1696 ( 4157 PWs) bands (ev): -6.0347 -6.0347 -4.4163 -4.4163 2.3966 2.3966 2.4628 2.4628 2.6815 2.6815 3.4128 3.4128 3.4809 3.4809 3.5714 3.5714 3.7703 3.7703 3.7863 3.7863 3.9523 3.9523 4.2820 4.2820 4.4191 4.4191 4.4429 4.4429 4.5461 4.5461 4.5858 4.5858 4.7133 4.7133 4.9166 4.9166 5.2118 5.2118 5.2947 5.2947 6.1541 6.1541 6.6293 6.6293 6.7378 6.7378 10.0094 10.0094 10.5003 10.5003 10.5453 10.5453 12.8167 12.8167 12.8733 12.8733 k = 0.1786 0.1786 0.1786 ( 4148 PWs) bands (ev): -6.0155 -6.0155 -4.4128 -4.4128 2.3311 2.3311 2.3963 2.3963 2.6200 2.6200 3.3956 3.3956 3.4958 3.4958 3.5840 3.5840 3.7628 3.7628 3.7890 3.7890 3.9463 3.9463 4.2797 4.2797 4.4184 4.4184 4.4388 4.4388 4.5487 4.5487 4.5778 4.5778 4.7050 4.7050 4.9197 4.9197 5.2274 5.2274 5.3180 5.3180 6.2140 6.2140 6.6601 6.6601 6.8051 6.8051 10.1215 10.1215 10.5753 10.5753 10.6209 10.6209 12.6504 12.6504 12.7852 12.7852 k = 0.1875 0.1875 0.1875 ( 4148 PWs) bands (ev): -5.9957 -5.9957 -4.4092 -4.4092 2.2666 2.2666 2.3306 2.3306 2.5575 2.5575 3.3796 3.3796 3.5111 3.5111 3.5969 3.5969 3.7551 3.7551 3.7927 3.7927 3.9418 3.9418 4.2770 4.2770 4.4178 4.4178 4.4344 4.4344 4.5514 4.5514 4.5683 4.5683 4.6986 4.6986 4.9232 4.9232 5.2412 5.2412 5.3392 5.3392 6.2719 6.2719 6.6898 6.6898 6.8742 6.8742 10.2316 10.2316 10.6514 10.6514 10.6967 10.6967 12.4853 12.4853 12.7065 12.7065 k = 0.1964 0.1964 0.1964 ( 4148 PWs) bands (ev): -5.9753 -5.9753 -4.4055 -4.4055 2.2032 2.2032 2.2661 2.2661 2.4940 2.4940 3.3651 3.3651 3.5268 3.5268 3.6098 3.6098 3.7476 3.7476 3.7974 3.7974 3.9384 3.9384 4.2739 4.2739 4.4169 4.4169 4.4300 4.4300 4.5544 4.5544 4.5576 4.5576 4.6942 4.6942 4.9270 4.9270 5.2531 5.2531 5.3581 5.3581 6.3275 6.3275 6.7180 6.7180 6.9447 6.9447 10.3388 10.3388 10.7281 10.7281 10.7721 10.7721 12.3252 12.3252 12.6377 12.6377 k = 0.2054 0.2054 0.2054 ( 4148 PWs) bands (ev): -5.9544 -5.9544 -4.4016 -4.4016 2.1409 2.1409 2.2028 2.2028 2.4298 2.4298 3.3522 3.3522 3.5428 3.5428 3.6224 3.6224 3.7404 3.7404 3.8035 3.8035 3.9359 3.9359 4.2707 4.2707 4.4149 4.4149 4.4264 4.4264 4.5461 4.5461 4.5579 4.5579 4.6914 4.6914 4.9312 4.9312 5.2632 5.2632 5.3747 5.3747 6.3801 6.3801 6.7443 6.7443 7.0156 7.0156 10.4423 10.4423 10.8048 10.8048 10.8466 10.8466 12.1727 12.1727 12.5792 12.5792 k = 0.2143 0.2143 0.2143 ( 4142 PWs) bands (ev): -5.9331 -5.9331 -4.3977 -4.3977 2.0800 2.0800 2.1408 2.1408 2.3652 2.3652 3.3413 3.3413 3.5590 3.5590 3.6347 3.6347 3.7339 3.7339 3.8109 3.8109 3.9340 3.9340 4.2672 4.2672 4.4111 4.4111 4.4241 4.4241 4.5341 4.5341 4.5617 4.5617 4.6901 4.6901 4.9359 4.9359 5.2713 5.2713 5.3890 5.3890 6.4295 6.4295 6.7683 6.7683 7.0861 7.0861 10.5406 10.5406 10.8811 10.8811 10.9194 10.9194 12.0302 12.0302 12.5316 12.5316 k = 0.2232 0.2232 0.2232 ( 4148 PWs) bands (ev): -5.9115 -5.9115 -4.3937 -4.3937 2.0204 2.0204 2.0801 2.0801 2.3004 2.3004 3.3324 3.3324 3.5753 3.5753 3.6463 3.6463 3.7281 3.7281 3.8199 3.8199 3.9327 3.9327 4.2636 4.2636 4.4057 4.4057 4.4227 4.4227 4.5223 4.5223 4.5660 4.5660 4.6900 4.6900 4.9409 4.9409 5.2776 5.2776 5.4011 5.4011 6.4753 6.4753 6.7898 6.7898 7.1553 7.1553 10.6319 10.6319 10.9564 10.9564 10.9900 10.9900 11.9009 11.9009 12.4950 12.4950 k = 0.2321 0.2321 0.2321 ( 4151 PWs) bands (ev): -5.8895 -5.8895 -4.3896 -4.3896 1.9623 1.9623 2.0208 2.0208 2.2358 2.2358 3.3257 3.3257 3.5916 3.5916 3.6574 3.6574 3.7233 3.7233 3.8305 3.8305 3.9317 3.9317 4.2600 4.2600 4.3992 4.3992 4.4212 4.4212 4.5114 4.5114 4.5707 4.5707 4.6909 4.6909 4.9464 4.9464 5.2820 5.2820 5.4109 5.4109 6.5174 6.5174 6.8083 6.8083 7.2221 7.2221 10.7131 10.7131 11.0301 11.0301 11.0582 11.0582 11.7888 11.7888 12.4630 12.4630 k = 0.2411 0.2411 0.2411 ( 4146 PWs) bands (ev): -5.8673 -5.8673 -4.3855 -4.3855 1.9056 1.9056 1.9630 1.9630 2.1716 2.1716 3.3213 3.3213 3.6076 3.6076 3.6677 3.6677 3.7196 3.7196 3.8427 3.8427 3.9310 3.9310 4.2563 4.2563 4.3922 4.3922 4.4189 4.4189 4.5021 4.5021 4.5760 4.5760 4.6924 4.6924 4.9523 4.9523 5.2846 5.2846 5.4186 5.4186 6.5554 6.5554 6.8236 6.8236 7.2854 7.2854 10.7804 10.7804 11.1016 11.1016 11.1235 11.1235 11.6993 11.6993 12.4294 12.4294 k = 0.2500 0.2500 0.2500 ( 4146 PWs) bands (ev): -5.8450 -5.8450 -4.3813 -4.3813 1.8505 1.8505 1.9067 1.9067 2.1079 2.1079 3.3193 3.3193 3.6232 3.6232 3.6773 3.6773 3.7173 3.7173 3.8565 3.8565 3.9304 3.9304 4.2527 4.2527 4.3846 4.3846 4.4151 4.4151 4.4951 4.4951 4.5816 4.5816 4.6945 4.6945 4.9584 4.9584 5.2853 5.2853 5.4241 5.4241 6.5894 6.5894 6.8357 6.8357 7.3437 7.3437 10.8285 10.8285 11.1706 11.1706 11.1860 11.1860 11.6387 11.6387 12.4053 12.4053 k = 0.2589 0.2589 0.2589 ( 4152 PWs) bands (ev): -5.8225 -5.8225 -4.3772 -4.3772 1.7970 1.7970 1.8520 1.8520 2.0452 2.0452 3.3197 3.3197 3.6380 3.6380 3.6863 3.6863 3.7166 3.7166 3.8719 3.8719 3.9300 3.9300 4.2492 4.2492 4.3765 4.3765 4.4094 4.4094 4.4909 4.4909 4.5877 4.5877 4.6969 4.6969 4.9647 4.9647 5.2842 5.2842 5.4273 5.4273 6.6193 6.6193 6.8443 6.8443 7.3958 7.3958 10.8537 10.8537 11.2372 11.2372 11.2460 11.2460 11.6121 11.6121 12.3903 12.3903 k = 0.2679 0.2679 0.2679 ( 4146 PWs) bands (ev): -5.7999 -5.7999 -4.3730 -4.3730 1.7451 1.7451 1.7989 1.7989 1.9835 1.9835 3.3226 3.3226 3.6515 3.6515 3.6946 3.6946 3.7180 3.7180 3.8887 3.8887 3.9299 3.9299 4.2460 4.2460 4.3681 4.3681 4.4021 4.4021 4.4894 4.4894 4.5942 4.5942 4.6995 4.6995 4.9712 4.9712 5.2814 5.2814 5.4285 5.4285 6.6451 6.6451 6.8494 6.8494 7.4404 7.4404 10.8569 10.8569 11.3017 11.3017 11.3038 11.3038 11.6191 11.6191 12.3840 12.3840 k = 0.2768 0.2768 0.2768 ( 4146 PWs) bands (ev): -5.7775 -5.7775 -4.3688 -4.3688 1.6949 1.6949 1.7474 1.7474 1.9231 1.9231 3.3280 3.3280 3.6629 3.6629 3.7025 3.7025 3.7221 3.7221 3.9067 3.9067 3.9299 3.9299 4.2430 4.2430 4.3592 4.3592 4.3936 4.3936 4.4902 4.4902 4.6010 4.6010 4.7023 4.7023 4.9776 4.9776 5.2767 5.2767 5.4275 5.4275 6.6669 6.6669 6.8511 6.8511 7.4759 7.4759 10.8454 10.8454 11.3601 11.3601 11.3648 11.3648 11.6535 11.6535 12.3856 12.3856 k = 0.2857 0.2857 0.2857 ( 4140 PWs) bands (ev): -5.7551 -5.7551 -4.3648 -4.3648 1.6465 1.6465 1.6976 1.6976 1.8642 1.8642 3.3359 3.3359 3.6718 3.6718 3.7099 3.7099 3.7293 3.7293 3.9258 3.9258 3.9302 3.9302 4.2404 4.2404 4.3499 4.3499 4.3846 4.3846 4.4929 4.4929 4.6081 4.6081 4.7051 4.7051 4.9838 4.9838 5.2704 5.2704 5.4243 5.4243 6.6849 6.6849 6.8495 6.8495 7.5014 7.5014 10.8291 10.8291 11.4157 11.4157 11.4267 11.4267 11.7065 11.7065 12.3943 12.3943 k = 0.2946 0.2946 0.2946 ( 4158 PWs) bands (ev): -5.7329 -5.7329 -4.3607 -4.3607 1.5998 1.5998 1.6494 1.6494 1.8069 1.8069 3.3463 3.3463 3.6782 3.6782 3.7169 3.7169 3.7391 3.7391 3.9308 3.9308 3.9458 3.9458 4.2382 4.2382 4.3404 4.3404 4.3755 4.3755 4.4967 4.4967 4.6155 4.6155 4.7078 4.7078 4.9896 4.9896 5.2624 5.2624 5.4190 5.4190 6.6991 6.6991 6.8448 6.8448 7.5158 7.5158 10.8161 10.8161 11.4714 11.4714 11.4878 11.4878 11.7708 11.7708 12.4092 12.4092 k = 0.3036 0.3036 0.3036 ( 4176 PWs) bands (ev): -5.7109 -5.7109 -4.3568 -4.3568 1.5548 1.5548 1.6029 1.6029 1.7514 1.7514 3.3592 3.3592 3.6831 3.6831 3.7236 3.7236 3.7506 3.7506 3.9320 3.9320 3.9665 3.9665 4.2366 4.2366 4.3306 4.3306 4.3666 4.3666 4.5015 4.5015 4.6231 4.6231 4.7105 4.7105 4.9948 4.9948 5.2528 5.2528 5.4115 5.4115 6.7099 6.7099 6.8373 6.8373 7.5187 7.5187 10.8121 10.8121 11.5278 11.5278 11.5481 11.5481 11.8416 11.8416 12.4292 12.4292 k = 0.3125 0.3125 0.3125 ( 4176 PWs) bands (ev): -5.6892 -5.6892 -4.3529 -4.3529 1.5117 1.5117 1.5582 1.5582 1.6980 1.6980 3.3746 3.3746 3.6872 3.6872 3.7301 3.7301 3.7630 3.7630 3.9339 3.9339 3.9880 3.9880 4.2357 4.2357 4.3209 4.3209 4.3582 4.3582 4.5071 4.5071 4.6309 4.6309 4.7132 4.7132 4.9991 4.9991 5.2418 5.2418 5.4020 5.4020 6.7175 6.7175 6.8272 6.8272 7.5100 7.5100 10.8205 10.8205 11.5856 11.5856 11.6080 11.6080 11.9157 11.9157 12.4532 12.4532 k = 0.3214 0.3214 0.3214 ( 4173 PWs) bands (ev): -5.6679 -5.6679 -4.3492 -4.3492 1.4705 1.4705 1.5152 1.5152 1.6466 1.6466 3.3923 3.3923 3.6910 3.6910 3.7364 3.7364 3.7754 3.7754 3.9367 3.9367 4.0100 4.0100 4.2356 4.2356 4.3115 4.3115 4.3502 4.3502 4.5131 4.5131 4.6388 4.6388 4.7157 4.7157 5.0022 5.0022 5.2294 5.2294 5.3902 5.3902 6.7222 6.7222 6.8148 6.8148 7.4900 7.4900 10.8429 10.8429 11.6451 11.6451 11.6679 11.6679 11.9911 11.9911 12.4804 12.4804 k = 0.3304 0.3304 0.3304 ( 4173 PWs) bands (ev): -5.6471 -5.6471 -4.3456 -4.3456 1.4311 1.4311 1.4739 1.4739 1.5975 1.5975 3.4124 3.4124 3.6947 3.6947 3.7424 3.7424 3.7871 3.7871 3.9408 3.9408 4.0322 4.0322 4.2365 4.2365 4.3024 4.3024 4.3426 4.3426 4.5194 4.5194 4.6468 4.6468 4.7182 4.7182 5.0038 5.0038 5.2159 5.2159 5.3763 5.3763 6.7243 6.7243 6.8007 6.8007 7.4597 7.4597 10.8797 10.8797 11.7068 11.7068 11.7279 11.7279 12.0665 12.0665 12.5099 12.5099 k = 0.3393 0.3393 0.3393 ( 4167 PWs) bands (ev): -5.6267 -5.6267 -4.3421 -4.3421 1.3936 1.3936 1.4343 1.4343 1.5507 1.5507 3.4346 3.4346 3.6986 3.6986 3.7481 3.7481 3.7979 3.7979 3.9464 3.9464 4.0546 4.0546 4.2384 4.2384 4.2938 4.2938 4.3355 4.3355 4.5258 4.5258 4.6549 4.6549 4.7206 4.7206 5.0035 5.0035 5.2014 5.2014 5.3603 5.3603 6.7241 6.7241 6.7850 6.7850 7.4203 7.4203 10.9307 10.9307 11.7706 11.7706 11.7882 11.7882 12.1410 12.1410 12.5411 12.5411 k = 0.3482 0.3482 0.3482 ( 4170 PWs) bands (ev): -5.6070 -5.6070 -4.3389 -4.3389 1.3580 1.3580 1.3965 1.3965 1.5064 1.5064 3.4588 3.4588 3.7028 3.7028 3.7535 3.7535 3.8072 3.8072 3.9537 3.9537 4.0768 4.0768 4.2418 4.2418 4.2859 4.2859 4.3289 4.3289 4.5323 4.5323 4.6629 4.6629 4.7229 4.7229 5.0010 5.0010 5.1860 5.1860 5.3422 5.3422 6.7218 6.7218 6.7683 6.7683 7.3734 7.3734 10.9949 10.9949 11.8366 11.8366 11.8487 11.8487 12.2138 12.2138 12.5734 12.5734 k = 0.3571 0.3571 0.3571 ( 4170 PWs) bands (ev): -5.5879 -5.5879 -4.3357 -4.3357 1.3244 1.3244 1.3604 1.3604 1.4647 1.4647 3.4848 3.4848 3.7074 3.7074 3.7585 3.7585 3.8151 3.8151 3.9627 3.9627 4.0984 4.0984 4.2469 4.2469 4.2787 4.2787 4.3227 4.3227 4.5386 4.5386 4.6709 4.6709 4.7252 4.7252 4.9960 4.9960 5.1701 5.1701 5.3219 5.3219 6.7179 6.7179 6.7508 6.7508 7.3205 7.3205 11.0711 11.0711 11.9045 11.9045 11.9092 11.9092 12.2845 12.2845 12.6066 12.6066 k = 0.3661 0.3661 0.3661 ( 4173 PWs) bands (ev): -5.5696 -5.5696 -4.3328 -4.3328 1.2927 1.2927 1.3261 1.3261 1.4255 1.4255 3.5122 3.5122 3.7124 3.7124 3.7633 3.7633 3.8216 3.8216 3.9735 3.9735 4.1189 4.1189 4.2543 4.2543 4.2723 4.2723 4.3169 4.3169 4.5447 4.5447 4.6788 4.6788 4.7276 4.7276 4.9882 4.9882 5.1538 5.1538 5.2995 5.2995 6.7126 6.7126 6.7331 6.7331 7.2633 7.2633 11.1580 11.1580 11.9695 11.9695 11.9742 11.9742 12.3527 12.3527 12.6405 12.6405 k = 0.3750 0.3750 0.3750 ( 4167 PWs) bands (ev): -5.5521 -5.5521 -4.3301 -4.3301 1.2630 1.2630 1.2937 1.2937 1.3890 1.3890 3.5406 3.5406 3.7182 3.7182 3.7676 3.7676 3.8271 3.8271 3.9858 3.9858 4.1376 4.1376 4.2645 4.2645 4.2667 4.2667 4.3116 4.3116 4.5505 4.5505 4.6867 4.6867 4.7299 4.7299 4.9774 4.9774 5.1372 5.1372 5.2753 5.2753 6.7061 6.7061 6.7153 6.7153 7.2037 7.2037 11.2541 11.2541 12.0289 12.0289 12.0452 12.0452 12.4182 12.4182 12.6751 12.6751 k = 0.3839 0.3839 0.3839 ( 4161 PWs) bands (ev): -5.5354 -5.5354 -4.3276 -4.3276 1.2353 1.2353 1.2630 1.2630 1.3552 1.3552 3.5692 3.5692 3.7249 3.7249 3.7716 3.7716 3.8320 3.8320 3.9992 3.9992 4.1541 4.1541 4.2620 4.2620 4.2780 4.2780 4.3068 4.3068 4.5558 4.5558 4.6944 4.6944 4.7324 4.7324 4.9638 4.9638 5.1202 5.1202 5.2491 5.2491 6.6978 6.6978 6.6986 6.6986 7.1431 7.1431 11.3578 11.3578 12.0869 12.0869 12.1171 12.1171 12.4807 12.4807 12.7103 12.7103 k = 0.3929 0.3929 0.3929 ( 4158 PWs) bands (ev): -5.5197 -5.5197 -4.3252 -4.3252 1.2096 1.2096 1.2343 1.2343 1.3241 1.3241 3.5968 3.5968 3.7330 3.7330 3.7752 3.7752 3.8371 3.8371 4.0136 4.0136 4.1679 4.1679 4.2581 4.2581 4.2949 4.2949 4.3024 4.3024 4.5604 4.5604 4.7020 4.7020 4.7350 4.7350 4.9475 4.9475 5.1028 5.1028 5.2212 5.2212 6.6808 6.6808 6.6904 6.6904 7.0830 7.0830 11.4677 11.4677 12.1429 12.1429 12.1892 12.1892 12.5404 12.5404 12.7459 12.7459 k = 0.4018 0.4018 0.4018 ( 4158 PWs) bands (ev): -5.5049 -5.5049 -4.3231 -4.3231 1.1859 1.1859 1.2075 1.2075 1.2957 1.2957 3.6221 3.6221 3.7429 3.7429 3.7784 3.7784 3.8433 3.8433 4.0283 4.0283 4.1791 4.1791 4.2550 4.2550 4.2984 4.2984 4.3151 4.3151 4.5641 4.5641 4.7096 4.7096 4.7379 4.7379 4.9291 4.9291 5.0846 5.0846 5.1917 5.1917 6.6647 6.6647 6.6814 6.6814 7.0249 7.0249 11.5822 11.5822 12.1963 12.1963 12.2610 12.2610 12.5974 12.5974 12.7817 12.7817 k = 0.4107 0.4107 0.4107 ( 4155 PWs) bands (ev): -5.4912 -5.4912 -4.3212 -4.3212 1.1642 1.1642 1.1827 1.1827 1.2699 1.2699 3.6437 3.6437 3.7543 3.7543 3.7813 3.7813 3.8524 3.8524 4.0431 4.0431 4.1882 4.1882 4.2526 4.2526 4.2949 4.2949 4.3380 4.3380 4.5668 4.5668 4.7170 4.7170 4.7411 4.7411 4.9093 4.9093 5.0655 5.0655 5.1608 5.1608 6.6495 6.6495 6.6717 6.6717 6.9701 6.9701 11.6994 11.6994 12.2467 12.2467 12.3317 12.3317 12.6519 12.6519 12.8171 12.8171 k = 0.4196 0.4196 0.4196 ( 4164 PWs) bands (ev): -5.4786 -5.4786 -4.3195 -4.3195 1.1445 1.1445 1.1600 1.1600 1.2467 1.2467 3.6605 3.6605 3.7660 3.7660 3.7837 3.7837 3.8662 3.8662 4.0576 4.0576 4.1955 4.1955 4.2508 4.2508 4.2917 4.2917 4.3628 4.3628 4.5682 4.5682 4.7245 4.7245 4.7447 4.7447 4.8887 4.8887 5.0453 5.0453 5.1286 5.1286 6.6354 6.6354 6.6613 6.6613 6.9196 6.9196 11.8173 11.8173 12.2942 12.2942 12.4005 12.4005 12.7043 12.7043 12.8515 12.8515 k = 0.4286 0.4286 0.4286 ( 4164 PWs) bands (ev): -5.4672 -5.4672 -4.3180 -4.3180 1.1269 1.1269 1.1395 1.1395 1.2261 1.2261 3.6729 3.6729 3.7759 3.7759 3.7858 3.7858 3.8865 3.8865 4.0716 4.0716 4.2015 4.2015 4.2496 4.2496 4.2888 4.2888 4.3888 4.3888 4.5681 4.5681 4.7322 4.7322 4.7488 4.7488 4.8682 4.8682 5.0238 5.0238 5.0956 5.0956 6.6226 6.6226 6.6501 6.6501 6.8744 6.8744 11.9331 11.9331 12.3399 12.3399 12.4666 12.4666 12.7544 12.7544 12.8840 12.8840 k = 0.4375 0.4375 0.4375 ( 4176 PWs) bands (ev): -5.4570 -5.4570 -4.3167 -4.3167 1.1114 1.1114 1.1212 1.1212 1.2081 1.2081 3.6816 3.6816 3.7829 3.7829 3.7876 3.7876 3.9130 3.9130 4.0848 4.0848 4.2064 4.2064 4.2488 4.2488 4.2856 4.2856 4.4152 4.4152 4.5664 4.5664 4.7401 4.7401 4.7536 4.7536 4.8487 4.8487 5.0012 5.0012 5.0619 5.0619 6.6111 6.6111 6.6381 6.6381 6.8354 6.8354 12.0427 12.0427 12.3858 12.3858 12.5289 12.5289 12.8020 12.8020 12.9136 12.9136 k = 0.4464 0.4464 0.4464 ( 4182 PWs) bands (ev): -5.4481 -5.4481 -4.3156 -4.3156 1.0979 1.0979 1.1052 1.1052 1.1925 1.1925 3.6879 3.6879 3.7873 3.7873 3.7890 3.7890 3.9438 3.9438 4.0972 4.0972 4.2105 4.2105 4.2482 4.2482 4.2819 4.2819 4.4414 4.4414 4.5630 4.5630 4.7487 4.7487 4.7591 4.7591 4.8312 4.8312 4.9776 4.9776 5.0278 5.0278 6.6010 6.6010 6.6254 6.6254 6.8031 6.8031 12.1404 12.1404 12.4361 12.4361 12.5865 12.5865 12.8463 12.8463 12.9395 12.9395 k = 0.4554 0.4554 0.4554 ( 4176 PWs) bands (ev): -5.4404 -5.4404 -4.3146 -4.3146 1.0864 1.0864 1.0916 1.0916 1.1795 1.1795 3.6924 3.6924 3.7900 3.7900 3.7903 3.7903 3.9763 3.9763 4.1091 4.1091 4.2139 4.2139 4.2478 4.2478 4.2769 4.2769 4.4664 4.4664 4.5582 4.5582 4.7583 4.7583 4.7653 4.7653 4.8167 4.8167 4.9535 4.9535 4.9938 4.9938 6.5925 6.5925 6.6125 6.6125 6.7775 6.7775 12.2192 12.2192 12.4954 12.4954 12.6383 12.6383 12.8861 12.8861 12.9610 12.9610 k = 0.4643 0.4643 0.4643 ( 4182 PWs) bands (ev): -5.4341 -5.4341 -4.3139 -4.3139 1.0771 1.0771 1.0805 1.0805 1.1688 1.1688 3.6956 3.6956 3.7912 3.7912 3.7914 3.7914 4.0079 4.0079 4.1212 4.1212 4.2167 4.2167 4.2474 4.2474 4.2699 4.2699 4.4892 4.4892 4.5524 4.5524 4.7694 4.7694 4.7713 4.7713 4.8068 4.8068 4.9293 4.9293 4.9603 4.9603 6.5855 6.5855 6.6000 6.6000 6.7581 6.7581 12.2755 12.2755 12.5648 12.5648 12.6832 12.6832 12.9196 12.9196 12.9777 12.9777 k = 0.4732 0.4732 0.4732 ( 4206 PWs) bands (ev): -5.4292 -5.4292 -4.3133 -4.3133 1.0697 1.0697 1.0717 1.0717 1.1605 1.1605 3.6979 3.6979 3.7919 3.7919 3.7921 3.7921 4.0356 4.0356 4.1347 4.1347 4.2188 4.2188 4.2465 4.2465 4.2603 4.2603 4.5088 4.5088 4.5465 4.5465 4.7747 4.7747 4.7826 4.7826 4.8043 4.8043 4.9055 4.9055 4.9278 4.9278 6.5799 6.5799 6.5889 6.5889 6.7441 6.7441 12.3119 12.3119 12.6378 12.6378 12.7199 12.7199 12.9440 12.9440 12.9906 12.9906 k = 0.4821 0.4821 0.4821 ( 4224 PWs) bands (ev): -5.4257 -5.4257 -4.3129 -4.3129 1.0645 1.0645 1.0654 1.0654 1.1545 1.1545 3.6993 3.6993 3.7923 3.7923 3.7925 3.7925 4.0563 4.0563 4.1508 4.1508 4.2203 4.2203 4.2423 4.2423 4.2511 4.2511 4.5239 4.5239 4.5414 4.5414 4.7740 4.7740 4.7985 4.7985 4.8109 4.8109 4.8829 4.8829 4.8969 4.8969 6.5760 6.5760 6.5802 6.5802 6.7348 6.7348 12.3340 12.3340 12.7040 12.7040 12.7474 12.7474 12.9561 12.9561 13.0016 13.0016 k = 0.4911 0.4911 0.4911 ( 4224 PWs) bands (ev): -5.4235 -5.4235 -4.3127 -4.3127 1.0614 1.0614 1.0616 1.0616 1.1510 1.1510 3.7002 3.7002 3.7926 3.7926 3.7927 3.7927 4.0685 4.0685 4.1683 4.1683 4.2212 4.2212 4.2298 4.2298 4.2488 4.2488 4.5335 4.5335 4.5380 4.5380 4.7721 4.7721 4.8173 4.8173 4.8231 4.8231 4.8622 4.8622 4.8686 4.8686 6.5736 6.5736 6.5747 6.5747 6.7296 6.7296 12.3458 12.3458 12.7521 12.7521 12.7644 12.7644 12.9577 12.9577 13.0103 13.0103 k = 0.5000 0.5000 0.5000 ( 4224 PWs) bands (ev): -5.4228 -5.4228 -4.3126 -4.3126 1.0603 1.0603 1.0603 1.0603 1.1498 1.1498 3.7005 3.7005 3.7927 3.7927 3.7927 3.7927 4.0724 4.0724 4.1780 4.1780 4.2215 4.2215 4.2215 4.2215 4.2485 4.2485 4.5368 4.5368 4.5368 4.5368 4.7714 4.7714 4.8337 4.8337 4.8337 4.8337 4.8491 4.8491 4.8491 4.8491 6.5728 6.5728 6.5728 6.5728 6.7279 6.7279 12.3496 12.3496 12.7702 12.7702 12.7702 12.7702 12.9564 12.9564 13.0136 13.0136 k = 0.5000 0.5000 0.5000 ( 4224 PWs) bands (ev): -5.4228 -5.4228 -4.3126 -4.3126 1.0603 1.0603 1.0603 1.0603 1.1498 1.1498 3.7005 3.7005 3.7927 3.7927 3.7927 3.7927 4.0724 4.0724 4.1780 4.1780 4.2215 4.2215 4.2215 4.2215 4.2485 4.2485 4.5368 4.5368 4.5368 4.5368 4.7714 4.7714 4.8337 4.8337 4.8337 4.8337 4.8491 4.8491 4.8491 4.8491 6.5728 6.5728 6.5728 6.5728 6.7279 6.7279 12.3496 12.3496 12.7702 12.7702 12.7702 12.7702 12.9564 12.9564 13.0136 13.0136 k = 0.4891 0.5000 0.4891 ( 4224 PWs) bands (ev): -5.4235 -5.4235 -4.3127 -4.3127 1.0610 1.0610 1.0619 1.0619 1.1510 1.1510 3.7002 3.7002 3.7926 3.7926 3.7927 3.7927 4.0686 4.0686 4.1684 4.1684 4.2212 4.2212 4.2297 4.2297 4.2488 4.2488 4.5338 4.5338 4.5377 4.5377 4.7721 4.7721 4.8145 4.8145 4.8273 4.8273 4.8594 4.8594 4.8701 4.8701 6.5735 6.5735 6.5748 6.5748 6.7295 6.7295 12.3459 12.3459 12.7531 12.7531 12.7638 12.7638 12.9561 12.9561 13.0072 13.0072 k = 0.4783 0.5000 0.4783 ( 4224 PWs) bands (ev): -5.4256 -5.4256 -4.3129 -4.3129 1.0630 1.0630 1.0667 1.0667 1.1545 1.1545 3.6993 3.6993 3.7923 3.7923 3.7925 3.7925 4.0567 4.0567 4.1506 4.1506 4.2205 4.2205 4.2417 4.2417 4.2516 4.2516 4.5252 4.5252 4.5402 4.5402 4.7741 4.7741 4.7915 4.7915 4.8203 4.8203 4.8782 4.8782 4.8988 4.8988 6.5754 6.5754 6.5807 6.5807 6.7348 6.7348 12.3345 12.3345 12.7082 12.7082 12.7445 12.7445 12.9422 12.9422 12.9912 12.9912 k = 0.4674 0.5000 0.4674 ( 4208 PWs) bands (ev): -5.4291 -5.4291 -4.3133 -4.3133 1.0663 1.0663 1.0746 1.0746 1.1606 1.1606 3.6979 3.6979 3.7918 3.7918 3.7923 3.7923 4.0367 4.0367 4.1333 4.1333 4.2194 4.2194 4.2455 4.2455 4.2612 4.2612 4.5118 4.5118 4.5437 4.5437 4.7689 4.7689 4.7784 4.7784 4.8175 4.8175 4.9004 4.9004 4.9294 4.9294 6.5780 6.5780 6.5904 6.5904 6.7439 6.7439 12.3143 12.3143 12.6427 12.6427 12.7145 12.7145 12.9084 12.9084 12.9737 12.9737 k = 0.4565 0.5000 0.4565 ( 4192 PWs) bands (ev): -5.4340 -5.4340 -4.3139 -4.3139 1.0705 1.0705 1.0855 1.0855 1.1694 1.1694 3.6958 3.6958 3.7908 3.7908 3.7919 3.7919 4.0101 4.0101 4.1179 4.1179 4.2181 4.2181 4.2463 4.2463 4.2708 4.2708 4.4943 4.4943 4.5475 4.5475 4.7510 4.7510 4.7799 4.7799 4.8199 4.8199 4.9246 4.9246 4.9615 4.9615 6.5808 6.5808 6.6040 6.6040 6.7576 6.7576 12.2836 12.2836 12.5592 12.5592 12.6792 12.6792 12.8575 12.8575 12.9619 12.9619 k = 0.4457 0.5000 0.4457 ( 4172 PWs) bands (ev): -5.4402 -5.4402 -4.3146 -4.3146 1.0756 1.0756 1.0996 1.0996 1.1811 1.1811 3.6928 3.6928 3.7891 3.7891 3.7914 3.7914 3.9794 3.9794 4.1033 4.1033 4.2169 4.2169 4.2469 4.2469 4.2774 4.2774 4.4740 4.4740 4.5509 4.5509 4.7351 4.7351 4.7804 4.7804 4.8277 4.8277 4.9498 4.9498 4.9952 4.9952 6.5830 6.5830 6.6214 6.6214 6.7763 6.7763 12.2408 12.2408 12.4612 12.4612 12.6444 12.6444 12.7924 12.7924 12.9571 12.9571 k = 0.4348 0.5000 0.4348 ( 4164 PWs) bands (ev): -5.4476 -5.4476 -4.3155 -4.3155 1.0812 1.0812 1.1165 1.1165 1.1960 1.1960 3.6889 3.6889 3.7863 3.7863 3.7908 3.7908 3.9472 3.9472 4.0884 4.0884 4.2158 4.2158 4.2475 4.2475 4.2807 4.2807 4.4517 4.4517 4.5533 4.5533 4.7217 4.7217 4.7796 4.7796 4.8400 4.8400 4.9750 4.9750 5.0304 5.0304 6.5842 6.5842 6.6424 6.6424 6.8004 6.8004 12.1841 12.1841 12.3539 12.3539 12.6132 12.6132 12.7160 12.7160 12.9578 12.9578 k = 0.4239 0.5000 0.4239 ( 4168 PWs) bands (ev): -5.4564 -5.4564 -4.3166 -4.3166 1.0874 1.0874 1.1363 1.1363 1.2140 1.2140 3.6837 3.6837 3.7817 3.7817 3.7899 3.7899 3.9159 3.9159 4.0727 4.0727 4.2150 4.2150 4.2484 4.2484 4.2809 4.2809 4.4284 4.4284 4.5545 4.5545 4.7105 4.7105 4.7783 4.7783 4.8553 4.8553 4.9997 4.9997 5.0670 5.0670 6.5839 6.5839 6.6668 6.6668 6.8300 6.8300 12.1112 12.1112 12.2448 12.2448 12.5863 12.5863 12.6304 12.6304 12.9628 12.9628 k = 0.4130 0.5000 0.4130 ( 4172 PWs) bands (ev): -5.4663 -5.4663 -4.3178 -4.3178 1.0939 1.0939 1.1588 1.1588 1.2355 1.2355 3.6771 3.6771 3.7742 3.7742 3.7889 3.7889 3.8876 3.8876 4.0561 4.0561 4.2146 4.2146 4.2495 4.2495 4.2781 4.2781 4.4053 4.4053 4.5546 4.5546 4.7010 4.7010 4.7766 4.7766 4.8721 4.8721 5.0234 5.0234 5.1048 5.1048 6.5822 6.5822 6.6944 6.6944 6.8649 6.8649 12.0184 12.0184 12.1421 12.1421 12.5372 12.5372 12.5636 12.5636 12.9712 12.9712 k = 0.4022 0.5000 0.4022 ( 4160 PWs) bands (ev): -5.4773 -5.4773 -4.3192 -4.3192 1.1008 1.1008 1.1841 1.1841 1.2603 1.2603 3.6687 3.6687 3.7626 3.7626 3.7877 3.7877 3.8643 3.8643 4.0387 4.0387 4.2148 4.2148 4.2505 4.2505 4.2725 4.2725 4.3836 4.3836 4.5537 4.5537 4.6929 4.6929 4.7748 4.7748 4.8897 4.8897 5.0459 5.0459 5.1436 5.1436 6.5789 6.5789 6.7251 6.7251 6.9048 6.9048 11.9068 11.9068 12.0492 12.0492 12.4389 12.4389 12.5430 12.5430 12.9823 12.9823 k = 0.3913 0.5000 0.3913 ( 4162 PWs) bands (ev): -5.4894 -5.4894 -4.3209 -4.3209 1.1081 1.1081 1.2120 1.2120 1.2883 1.2883 3.6580 3.6580 3.7463 3.7463 3.7864 3.7864 3.8473 3.8473 4.0208 4.0208 4.2153 4.2153 4.2496 4.2496 4.2653 4.2653 4.3648 4.3648 4.5522 4.5522 4.6858 4.6858 4.7728 4.7728 4.9071 4.9071 5.0670 5.0670 5.1833 5.1833 6.5740 6.5740 6.7583 6.7583 6.9492 6.9492 11.7839 11.7839 11.9624 11.9624 12.3362 12.3362 12.5240 12.5240 12.9957 12.9957 k = 0.3804 0.5000 0.3804 ( 4154 PWs) bands (ev): -5.5024 -5.5024 -4.3227 -4.3227 1.1158 1.1158 1.2425 1.2425 1.3197 1.3197 3.6449 3.6449 3.7267 3.7267 3.7849 3.7849 3.8356 3.8356 4.0028 4.0028 4.2162 4.2162 4.2407 4.2407 4.2625 4.2625 4.3497 4.3497 4.5502 4.5502 4.6795 4.6795 4.7707 4.7707 4.9237 4.9237 5.0865 5.0865 5.2239 5.2239 6.5677 6.5677 6.7937 6.7937 6.9973 6.9973 11.6561 11.6561 11.8782 11.8782 12.2305 12.2305 12.5057 12.5057 13.0110 13.0110 k = 0.3696 0.5000 0.3696 ( 4162 PWs) bands (ev): -5.5164 -5.5164 -4.3246 -4.3246 1.1240 1.1240 1.2754 1.2754 1.3541 1.3541 3.6290 3.6290 3.7058 3.7058 3.7832 3.7832 3.8274 3.8274 3.9851 3.9851 4.2170 4.2170 4.2240 4.2240 4.2645 4.2645 4.3385 4.3385 4.5479 4.5479 4.6736 4.6736 4.7685 4.7685 4.9390 4.9390 5.1043 5.1043 5.2651 5.2651 6.5598 6.5598 6.8308 6.8308 7.0485 7.0485 11.5273 11.5273 11.7956 11.7956 12.1229 12.1229 12.4876 12.4876 13.0279 13.0279 k = 0.3587 0.5000 0.3587 ( 4162 PWs) bands (ev): -5.5312 -5.5312 -4.3268 -4.3268 1.1327 1.1327 1.3107 1.3107 1.3915 1.3915 3.6107 3.6107 3.6851 3.6851 3.7812 3.7812 3.8209 3.8209 3.9680 3.9680 4.2023 4.2023 4.2194 4.2194 4.2683 4.2683 4.3308 4.3308 4.5455 4.5455 4.6680 4.6680 4.7662 4.7662 4.9528 4.9528 5.1204 5.1204 5.3070 5.3070 6.5505 6.5505 6.8690 6.8690 7.1020 7.1020 11.3994 11.3994 11.7147 11.7147 12.0144 12.0144 12.4692 12.4692 13.0460 13.0460 k = 0.3478 0.5000 0.3478 ( 4158 PWs) bands (ev): -5.5467 -5.5467 -4.3292 -4.3292 1.1420 1.1420 1.3484 1.3484 1.4318 1.4318 3.5909 3.5909 3.6648 3.6648 3.7790 3.7790 3.8150 3.8150 3.9519 3.9519 4.1795 4.1795 4.2211 4.2211 4.2732 4.2732 4.3255 4.3255 4.5431 4.5431 4.6627 4.6627 4.7637 4.7637 4.9651 4.9651 5.1346 5.1346 5.3496 5.3496 6.5397 6.5397 6.9076 6.9076 7.1566 7.1566 11.2740 11.2740 11.6365 11.6365 11.9056 11.9056 12.4505 12.4505 13.0650 13.0650 k = 0.3370 0.5000 0.3370 ( 4158 PWs) bands (ev): -5.5629 -5.5629 -4.3317 -4.3317 1.1519 1.1519 1.3884 1.3884 1.4747 1.4747 3.5705 3.5705 3.6446 3.6446 3.7764 3.7764 3.8089 3.8089 3.9372 3.9372 4.1559 4.1559 4.2230 4.2230 4.2788 4.2788 4.3222 4.3222 4.5407 4.5407 4.6575 4.6575 4.7611 4.7611 4.9757 4.9757 5.1471 5.1471 5.3927 5.3927 6.5273 6.5273 6.9461 6.9461 7.2115 7.2115 11.1521 11.1521 11.5619 11.5619 11.7975 11.7975 12.4312 12.4312 13.0846 13.0846 k = 0.3261 0.5000 0.3261 ( 4150 PWs) bands (ev): -5.5797 -5.5797 -4.3344 -4.3344 1.1624 1.1624 1.4307 1.4307 1.5200 1.5200 3.5505 3.5505 3.6240 3.6240 3.7735 3.7735 3.8022 3.8022 3.9242 3.9242 4.1324 4.1324 4.2252 4.2252 4.2850 4.2850 4.3206 4.3206 4.5385 4.5385 4.6525 4.6525 4.7584 4.7584 4.9848 4.9848 5.1579 5.1579 5.4363 5.4363 6.5134 6.5134 6.9836 6.9836 7.2654 7.2654 11.0349 11.0349 11.4919 11.4919 11.6906 11.6906 12.4113 12.4113 13.1042 13.1042 k = 0.3152 0.5000 0.3152 ( 4154 PWs) bands (ev): -5.5969 -5.5969 -4.3373 -4.3373 1.1735 1.1735 1.4751 1.4751 1.5677 1.5677 3.5314 3.5314 3.6029 3.6029 3.7699 3.7699 3.7943 3.7943 3.9130 3.9130 4.1094 4.1094 4.2274 4.2274 4.2913 4.2913 4.3208 4.3208 4.5364 4.5364 4.6475 4.6475 4.7555 4.7555 4.9925 4.9925 5.1670 5.1670 5.4803 5.4803 6.4978 6.4978 7.0192 7.0192 7.3172 7.3172 10.9232 10.9232 11.4276 11.4276 11.5855 11.5855 12.3910 12.3910 13.1237 13.1237 k = 0.3043 0.5000 0.3043 ( 4156 PWs) bands (ev): -5.6144 -5.6144 -4.3404 -4.3404 1.1852 1.1852 1.5217 1.5217 1.6175 1.6175 3.5136 3.5136 3.5812 3.5812 3.7658 3.7658 3.7852 3.7852 3.9039 3.9039 4.0874 4.0874 4.2296 4.2296 4.2971 4.2971 4.3232 4.3232 4.5345 4.5345 4.6427 4.6427 4.7524 4.7524 4.9989 4.9989 5.1746 5.1746 5.5245 5.5245 6.4804 6.4804 7.0523 7.0523 7.3655 7.3655 10.8181 10.8181 11.3702 11.3702 11.4830 11.4830 12.3703 12.3703 13.1425 13.1425 k = 0.2935 0.5000 0.2935 ( 4166 PWs) bands (ev): -5.6323 -5.6323 -4.3437 -4.3437 1.1976 1.1976 1.5704 1.5704 1.6691 1.6691 3.4975 3.4975 3.5588 3.5588 3.7607 3.7607 3.7749 3.7749 3.8968 3.8968 4.0666 4.0666 4.2318 4.2318 4.3018 4.3018 4.3282 4.3282 4.5328 4.5328 4.6379 4.6379 4.7492 4.7492 5.0042 5.0042 5.1810 5.1810 5.5688 5.5688 6.4612 6.4612 7.0817 7.0817 7.4090 7.4090 10.7205 10.7205 11.3201 11.3201 11.3840 11.3840 12.3493 12.3493 13.1602 13.1602 k = 0.2826 0.5000 0.2826 ( 4166 PWs) bands (ev): -5.6504 -5.6504 -4.3471 -4.3471 1.2106 1.2106 1.6210 1.6210 1.7226 1.7226 3.4830 3.4830 3.5360 3.5360 3.7545 3.7545 3.7637 3.7637 3.8916 3.8916 4.0473 4.0473 4.2338 4.2338 4.3052 4.3052 4.3359 4.3359 4.5315 4.5315 4.6334 4.6334 4.7458 4.7458 5.0087 5.0087 5.1862 5.1862 5.6131 5.6131 6.4402 6.4402 7.1066 7.1066 7.4465 7.4465 10.6314 10.6314 11.2709 11.2709 11.2966 11.2966 12.3282 12.3282 13.1766 13.1766 k = 0.2717 0.5000 0.2717 ( 4170 PWs) bands (ev): -5.6685 -5.6685 -4.3506 -4.3506 1.2243 1.2243 1.6736 1.6736 1.7775 1.7775 3.4700 3.4700 3.5132 3.5132 3.7463 3.7463 3.7524 3.7524 3.8879 3.8879 4.0297 4.0297 4.2356 4.2356 4.3080 4.3080 4.3454 4.3454 4.5306 4.5306 4.6289 4.6289 4.7422 4.7422 5.0125 5.0125 5.1906 5.1906 5.6571 5.6571 6.4172 6.4172 7.1262 7.1262 7.4767 7.4767 10.5518 10.5518 11.1885 11.1885 11.2561 11.2561 12.3070 12.3070 13.1912 13.1912 k = 0.2609 0.5000 0.2609 ( 4166 PWs) bands (ev): -5.6867 -5.6867 -4.3543 -4.3543 1.2385 1.2385 1.7279 1.7279 1.8339 1.8339 3.4577 3.4577 3.4913 3.4913 3.7347 3.7347 3.7426 3.7426 3.8856 3.8856 4.0141 4.0141 4.2370 4.2370 4.3106 4.3106 4.3561 4.3561 4.5301 4.5301 4.6247 4.6247 4.7385 4.7385 5.0159 5.0159 5.1944 5.1944 5.7008 5.7008 6.3922 6.3922 7.1396 7.1396 7.4985 7.4985 10.4825 10.4825 11.1003 11.1003 11.2362 11.2362 12.2860 12.2860 13.2038 13.2038 k = 0.2500 0.5000 0.2500 ( 4178 PWs) bands (ev): -5.7049 -5.7049 -4.3581 -4.3581 1.2533 1.2533 1.7840 1.7840 1.8912 1.8912 3.4441 3.4441 3.4725 3.4725 3.7211 3.7211 3.7330 3.7330 3.8844 3.8844 4.0003 4.0003 4.2380 4.2380 4.3134 4.3134 4.3674 4.3674 4.5303 4.5303 4.6206 4.6206 4.7346 4.7346 5.0190 5.0190 5.1979 5.1979 5.7438 5.7438 6.3653 6.3653 7.1461 7.1461 7.5111 7.5111 10.4243 10.4243 11.0157 11.0157 11.2286 11.2286 12.2653 12.2653 13.2143 13.2143 k = 0.2391 0.5000 0.2391 ( 4170 PWs) bands (ev): -5.7228 -5.7228 -4.3620 -4.3620 1.2686 1.2686 1.8416 1.8416 1.9496 1.9496 3.4265 3.4265 3.4597 3.4597 3.7069 3.7069 3.7225 3.7225 3.8842 3.8842 3.9887 3.9887 4.2385 4.2385 4.3166 4.3166 4.3789 4.3789 4.5312 4.5312 4.6167 4.6167 4.7306 4.7306 5.0221 5.0221 5.2012 5.2012 5.7860 5.7860 6.3363 6.3363 7.1452 7.1452 7.5138 7.5138 10.3778 10.3778 10.9353 10.9353 11.2328 11.2328 12.2450 12.2450 13.2230 13.2230 k = 0.2283 0.5000 0.2283 ( 4174 PWs) bands (ev): -5.7406 -5.7406 -4.3659 -4.3659 1.2843 1.2843 1.9007 1.9007 2.0086 2.0086 3.4051 3.4051 3.4525 3.4525 3.6921 3.6921 3.7109 3.7109 3.8847 3.8847 3.9790 3.9790 4.2382 4.2382 4.3203 4.3203 4.3902 4.3902 4.5331 4.5331 4.6130 4.6130 4.7263 4.7263 5.0254 5.0254 5.2047 5.2047 5.8271 5.8271 6.3055 6.3055 7.1363 7.1363 7.5063 7.5063 10.3435 10.3435 10.8597 10.8597 11.2485 11.2485 12.2253 12.2253 13.2302 13.2302 k = 0.2174 0.5000 0.2174 ( 4170 PWs) bands (ev): -5.7581 -5.7581 -4.3699 -4.3699 1.3005 1.3005 1.9610 1.9610 2.0681 2.0681 3.3824 3.3824 3.4488 3.4488 3.6772 3.6772 3.6984 3.6984 3.8859 3.8859 3.9712 3.9712 4.2373 4.2373 4.3245 4.3245 4.4011 4.4011 4.5360 4.5360 4.6095 4.6095 4.7220 4.7220 5.0291 5.0291 5.2087 5.2087 5.8667 5.8667 6.2729 6.2729 7.1196 7.1196 7.4887 7.4887 10.3215 10.3215 10.7889 10.7889 11.2753 11.2753 12.2063 12.2063 13.2365 13.2365 k = 0.2065 0.5000 0.2065 ( 4170 PWs) bands (ev): -5.7751 -5.7751 -4.3740 -4.3740 1.3169 1.3169 2.0225 2.0225 2.1278 2.1278 3.3594 3.3594 3.4474 3.4474 3.6619 3.6619 3.6851 3.6851 3.8877 3.8877 3.9652 3.9652 4.2354 4.2354 4.3292 4.3292 4.4110 4.4110 4.5402 4.5402 4.6062 4.6062 4.7175 4.7175 5.0334 5.0334 5.2133 5.2133 5.9046 5.9046 6.2387 6.2387 7.0949 7.0949 7.4613 7.4613 10.3114 10.3114 10.7234 10.7234 11.3122 11.3122 12.1881 12.1881 13.2423 13.2423 k = 0.1957 0.5000 0.1957 ( 4166 PWs) bands (ev): -5.7918 -5.7918 -4.3780 -4.3780 1.3336 1.3336 2.0850 2.0850 2.1875 2.1875 3.3366 3.3366 3.4477 3.4477 3.6464 3.6464 3.6715 3.6715 3.8899 3.8899 3.9608 3.9608 4.2327 4.2327 4.3344 4.3344 4.4198 4.4198 4.5458 4.5458 4.6031 4.6031 4.7130 4.7130 5.0387 5.0387 5.2189 5.2189 5.9400 5.9400 6.2035 6.2035 7.0628 7.0628 7.4249 7.4249 10.3129 10.3129 10.6630 10.6630 11.3582 11.3582 12.1709 12.1709 13.2477 13.2477 k = 0.1848 0.5000 0.1848 ( 4170 PWs) bands (ev): -5.8079 -5.8079 -4.3821 -4.3821 1.3503 1.3503 2.1482 2.1482 2.2469 2.2469 3.3142 3.3142 3.4496 3.4496 3.6303 3.6303 3.6578 3.6578 3.8926 3.8926 3.9579 3.9579 4.2290 4.2290 4.3402 4.3402 4.4272 4.4272 4.5528 4.5528 4.6002 4.6002 4.7086 4.7086 5.0449 5.0449 5.2257 5.2257 5.9717 5.9717 6.1683 6.1683 7.0237 7.0237 7.3803 7.3803 10.3251 10.3251 10.6079 10.6079 11.4118 11.4118 12.1547 12.1547 13.2529 13.2529 k = 0.1739 0.5000 0.1739 ( 4166 PWs) bands (ev): -5.8235 -5.8235 -4.3861 -4.3861 1.3671 1.3671 2.2119 2.2119 2.3057 2.3057 3.2924 3.2924 3.4526 3.4526 3.6138 3.6138 3.6445 3.6445 3.8956 3.8956 3.9563 3.9563 4.2244 4.2244 4.3465 4.3465 4.4332 4.4332 4.5610 4.5610 4.5976 4.5976 4.7043 4.7043 5.0524 5.0524 5.2340 5.2340 5.9971 5.9971 6.1357 6.1357 6.9785 6.9785 7.3287 7.3287 10.3470 10.3470 10.5581 10.5581 11.4713 11.4713 12.1396 12.1396 13.2573 13.2573 k = 0.1630 0.5000 0.1630 ( 4152 PWs) bands (ev): -5.8384 -5.8384 -4.3900 -4.3900 1.3837 1.3837 2.2758 2.2758 2.3639 2.3639 3.2715 3.2715 3.4565 3.4565 3.5966 3.5966 3.6320 3.6320 3.8989 3.8989 3.9558 3.9558 4.2187 4.2187 4.3532 4.3532 4.4379 4.4379 4.5697 4.5697 4.5955 4.5955 4.7005 4.7005 5.0615 5.0615 5.2440 5.2440 6.0087 6.0087 6.1129 6.1129 6.9279 6.9279 7.2714 7.2714 10.3773 10.3773 10.5137 10.5137 11.5351 11.5351 12.1257 12.1257 13.2604 13.2604 k = 0.1522 0.5000 0.1522 ( 4164 PWs) bands (ev): -5.8526 -5.8526 -4.3938 -4.3938 1.4001 1.4001 2.3398 2.3398 2.4209 2.4209 3.2512 3.2512 3.4611 3.4611 3.5786 3.5786 3.6202 3.6202 3.9024 3.9024 3.9563 3.9563 4.2119 4.2119 4.3604 4.3604 4.4414 4.4414 4.5773 4.5773 4.5948 4.5948 4.6971 4.6971 5.0720 5.0720 5.2560 5.2560 5.9966 5.9966 6.1097 6.1097 6.8730 6.8730 7.2097 7.2097 10.4142 10.4142 10.4753 10.4753 11.6013 11.6013 12.1129 12.1129 13.2615 13.2615 k = 0.1413 0.5000 0.1413 ( 4166 PWs) bands (ev): -5.8660 -5.8660 -4.3975 -4.3975 1.4162 1.4162 2.4033 2.4033 2.4767 2.4767 3.2320 3.2320 3.4661 3.4661 3.5601 3.5601 3.6096 3.6096 3.9060 3.9060 3.9577 3.9577 4.2040 4.2040 4.3679 4.3679 4.4439 4.4439 4.5805 4.5805 4.5985 4.5985 4.6948 4.6948 5.0844 5.0844 5.2700 5.2700 5.9661 5.9661 6.1206 6.1206 6.8150 6.8150 7.1451 7.1451 10.4337 10.4337 10.4650 10.4650 11.6680 11.6680 12.1014 12.1014 13.2603 13.2603 k = 0.1304 0.5000 0.1304 ( 4162 PWs) bands (ev): -5.8787 -5.8787 -4.4010 -4.4010 1.4318 1.4318 2.4662 2.4662 2.5309 2.5309 3.2136 3.2136 3.4712 3.4712 3.5410 3.5410 3.6002 3.6002 3.9098 3.9098 3.9599 3.9599 4.1952 4.1952 4.3758 4.3758 4.4455 4.4455 4.5790 4.5790 4.6059 4.6059 4.6940 4.6940 5.0985 5.0985 5.2865 5.2865 5.9285 5.9285 6.1340 6.1340 6.7550 6.7550 7.0791 7.0791 10.4071 10.4071 10.5102 10.5102 11.7335 11.7335 12.0910 12.0910 13.2568 13.2568 k = 0.1196 0.5000 0.1196 ( 4162 PWs) bands (ev): -5.8905 -5.8905 -4.4044 -4.4044 1.4467 1.4467 2.5279 2.5279 2.5834 2.5834 3.1963 3.1963 3.4761 3.4761 3.5215 3.5215 3.5921 3.5921 3.9136 3.9136 3.9628 3.9628 4.1853 4.1853 4.3840 4.3840 4.4466 4.4466 4.5756 4.5756 4.6136 4.6136 4.6951 4.6951 5.1144 5.1144 5.3054 5.3054 5.8886 5.8886 6.1444 6.1444 6.6944 6.6944 7.0132 7.0132 10.3820 10.3820 10.5616 10.5616 11.7962 11.7962 12.0817 12.0817 13.2512 13.2512 k = 0.1087 0.5000 0.1087 ( 4156 PWs) bands (ev): -5.9014 -5.9014 -4.4076 -4.4076 1.4609 1.4609 2.5879 2.5879 2.6340 2.6340 3.1800 3.1800 3.4804 3.4804 3.5018 3.5018 3.5853 3.5853 3.9173 3.9173 3.9665 3.9665 4.1744 4.1744 4.3926 4.3926 4.4471 4.4471 4.5710 4.5710 4.6200 4.6200 4.6987 4.6987 5.1319 5.1319 5.3270 5.3270 5.8485 5.8485 6.1493 6.1493 6.6345 6.6345 6.9492 6.9492 10.3606 10.3606 10.6152 10.6152 11.8548 11.8548 12.0736 12.0736 13.2438 13.2438 k = 0.0978 0.5000 0.0978 ( 4152 PWs) bands (ev): -5.9115 -5.9115 -4.4105 -4.4105 1.4743 1.4743 2.6455 2.6455 2.6826 2.6826 3.1648 3.1648 3.4801 3.4801 3.4858 3.4858 3.5801 3.5801 3.9209 3.9209 3.9707 3.9707 4.1625 4.1625 4.4013 4.4013 4.4473 4.4473 4.5656 4.5656 4.6245 4.6245 4.7047 4.7047 5.1509 5.1509 5.3513 5.3513 5.8095 5.8095 6.1466 6.1466 6.5766 6.5766 6.8888 6.8888 10.3429 10.3429 10.6695 10.6695 11.9082 11.9082 12.0664 12.0664 13.2352 13.2352 k = 0.0870 0.5000 0.0870 ( 4140 PWs) bands (ev): -5.9205 -5.9205 -4.4132 -4.4132 1.4866 1.4866 2.6994 2.6994 2.7296 2.7296 3.1505 3.1505 3.4611 3.4611 3.4875 3.4875 3.5764 3.5764 3.9244 3.9244 3.9757 3.9757 4.1499 4.1499 4.4104 4.4104 4.4472 4.4472 4.5594 4.5594 4.6274 4.6274 4.7127 4.7127 5.1710 5.1710 5.3784 5.3784 5.7725 5.7725 6.1348 6.1348 6.5222 6.5222 6.8338 6.8338 10.3285 10.3285 10.7231 10.7231 11.9558 11.9558 12.0603 12.0603 13.2256 13.2256 k = 0.0761 0.5000 0.0761 ( 4144 PWs) bands (ev): -5.9286 -5.9286 -4.4157 -4.4157 1.4978 1.4978 2.7482 2.7482 2.7756 2.7756 3.1374 3.1374 3.4411 3.4411 3.4891 3.4891 3.5740 3.5740 3.9276 3.9276 3.9812 3.9812 4.1366 4.1366 4.4195 4.4195 4.4470 4.4470 4.5524 4.5524 4.6291 4.6291 4.7219 4.7219 5.1914 5.1914 5.4083 5.4083 5.7384 5.7384 6.1131 6.1131 6.4719 6.4719 6.7860 6.7860 10.3170 10.3170 10.7746 10.7746 11.9969 11.9969 12.0552 12.0552 13.2156 13.2156 k = 0.0652 0.5000 0.0652 ( 4140 PWs) bands (ev): -5.9356 -5.9356 -4.4178 -4.4178 1.5078 1.5078 2.7906 2.7906 2.8209 2.8209 3.1252 3.1252 3.4213 3.4213 3.4899 3.4899 3.5729 3.5729 3.9305 3.9305 3.9874 3.9874 4.1227 4.1227 4.4287 4.4287 4.4467 4.4467 4.5446 4.5446 4.6301 4.6301 4.7317 4.7317 5.2116 5.2116 5.4408 5.4408 5.7082 5.7082 6.0820 6.0820 6.4260 6.4260 6.7465 6.7465 10.3081 10.3081 10.8227 10.8227 12.0306 12.0306 12.0520 12.0520 13.2055 13.2055 k = 0.0543 0.5000 0.0543 ( 4144 PWs) bands (ev): -5.9416 -5.9416 -4.4197 -4.4197 1.5164 1.5164 2.8267 2.8267 2.8641 2.8641 3.1139 3.1139 3.4023 3.4023 3.4900 3.4900 3.5726 3.5726 3.9330 3.9330 3.9943 3.9943 4.1086 4.1086 4.4376 4.4376 4.4469 4.4469 4.5363 4.5363 4.6306 4.6306 4.7412 4.7412 5.2306 5.2306 5.4756 5.4756 5.6824 5.6824 6.0432 6.0432 6.3846 6.3846 6.7158 6.7158 10.3014 10.3014 10.8660 10.8660 12.0432 12.0432 12.0645 12.0645 13.1960 13.1960 k = 0.0435 0.5000 0.0435 ( 4146 PWs) bands (ev): -5.9465 -5.9465 -4.4212 -4.4212 1.5236 1.5236 2.8571 2.8571 2.9032 2.9032 3.1037 3.1037 3.3845 3.3845 3.4896 3.4896 3.5730 3.5730 3.9352 3.9352 4.0020 4.0020 4.0944 4.0944 4.4431 4.4431 4.4507 4.4507 4.5275 4.5275 4.6309 4.6309 4.7498 4.7498 5.2474 5.2474 5.5119 5.5119 5.6620 5.6620 5.9995 5.9995 6.3480 6.3480 6.6933 6.6933 10.2964 10.2964 10.9035 10.9035 12.0412 12.0412 12.0864 12.0864 13.1872 13.1872 k = 0.0326 0.5000 0.0326 ( 4142 PWs) bands (ev): -5.9504 -5.9504 -4.4224 -4.4224 1.5292 1.5292 2.8818 2.8818 2.9367 2.9367 3.0947 3.0947 3.3687 3.3687 3.4890 3.4890 3.5736 3.5736 3.9369 3.9369 4.0105 4.0105 4.0804 4.0804 4.4439 4.4439 4.4593 4.4593 4.5183 4.5183 4.6311 4.6311 4.7571 4.7571 5.2612 5.2612 5.5479 5.5479 5.6474 5.6474 5.9545 5.9545 6.3172 6.3172 6.6778 6.6778 10.2930 10.2930 10.9340 10.9340 12.0389 12.0389 12.1037 12.1037 13.1795 13.1795 k = 0.0217 0.5000 0.0217 ( 4136 PWs) bands (ev): -5.9531 -5.9531 -4.4233 -4.4233 1.5333 1.5333 2.9003 2.9003 2.9628 2.9628 3.0871 3.0871 3.3562 3.3562 3.4884 3.4884 3.5742 3.5742 3.9382 3.9382 4.0198 4.0198 4.0669 4.0669 4.4438 4.4438 4.4689 4.4689 4.5088 4.5088 4.6312 4.6312 4.7627 4.7627 5.2713 5.2713 5.5799 5.5799 5.6397 5.6397 5.9128 5.9128 6.2935 6.2935 6.6680 6.6680 10.2907 10.2907 10.9566 10.9566 12.0371 12.0371 12.1159 12.1159 13.1726 13.1726 k = 0.0109 0.5000 0.0109 ( 4136 PWs) bands (ev): -5.9548 -5.9548 -4.4238 -4.4238 1.5358 1.5358 2.9118 2.9118 2.9797 2.9797 3.0818 3.0818 3.3479 3.3479 3.4880 3.4880 3.5746 3.5746 3.9389 3.9389 4.0299 4.0299 4.0542 4.0542 4.4437 4.4437 4.4786 4.4786 4.4993 4.4993 4.6313 4.6313 4.7661 4.7661 5.2774 5.2774 5.6001 5.6001 5.6408 5.6408 5.8809 5.8809 6.2785 6.2785 6.6626 6.6626 10.2894 10.2894 10.9704 10.9704 12.0360 12.0360 12.1232 12.1232 13.1663 13.1663 k = 0.0000 0.5000-0.0000 ( 4140 PWs) bands (ev): -5.9554 -5.9554 -4.4240 -4.4240 1.5366 1.5366 2.9158 2.9158 2.9856 2.9856 3.0798 3.0798 3.3450 3.3450 3.4878 3.4878 3.5748 3.5748 3.9392 3.9392 4.0384 4.0384 4.0448 4.0448 4.4436 4.4436 4.4861 4.4861 4.4918 4.4918 4.6313 4.6313 4.7673 4.7673 5.2795 5.2795 5.6055 5.6055 5.6444 5.6444 5.8684 5.8684 6.2733 6.2733 6.6608 6.6608 10.2890 10.2890 10.9751 10.9751 12.0356 12.0356 12.1256 12.1256 13.1633 13.1633 k = 0.5000 0.5000-0.0000 ( 4116 PWs) bands (ev): -5.6977 -5.6977 -4.3467 -4.3467 1.1774 1.1774 1.2659 1.2659 2.5169 2.5169 3.4243 3.4243 3.5008 3.5008 3.5143 3.5143 3.7514 3.7514 3.9086 3.9086 3.9121 3.9121 4.2075 4.2075 4.3513 4.3513 4.4175 4.4175 4.4371 4.4371 4.6279 4.6279 4.6303 4.6303 4.9782 4.9782 5.2282 5.2282 6.2262 6.2262 6.7832 6.7832 7.5941 7.5941 7.8470 7.8470 8.6645 8.6645 9.6249 9.6249 12.2508 12.2508 12.2760 12.2760 14.1162 14.1162 k = 0.5000 0.5000 0.0152 ( 4156 PWs) bands (ev): -5.6971 -5.6971 -4.3466 -4.3466 1.1770 1.1770 1.2655 1.2655 2.5130 2.5130 3.4251 3.4251 3.5014 3.5014 3.5146 3.5146 3.7516 3.7516 3.9085 3.9085 3.9127 3.9127 4.2076 4.2076 4.3503 4.3503 4.4181 4.4181 4.4355 4.4355 4.6284 4.6284 4.6303 4.6303 4.9780 4.9780 5.2280 5.2280 6.2276 6.2276 6.7774 6.7774 7.5905 7.5905 7.8444 7.8444 8.6720 8.6720 9.6341 9.6341 12.2501 12.2501 12.2749 12.2749 14.1151 14.1151 k = 0.5000 0.5000 0.0303 ( 4156 PWs) bands (ev): -5.6954 -5.6954 -4.3464 -4.3464 1.1762 1.1762 1.2644 1.2644 2.5016 2.5016 3.4276 3.4276 3.5035 3.5035 3.5157 3.5157 3.7526 3.7526 3.9086 3.9086 3.9150 3.9150 4.2085 4.2085 4.3476 4.3476 4.4202 4.4202 4.4311 4.4311 4.6302 4.6302 4.6309 4.6309 4.9775 4.9775 5.2276 5.2276 6.2320 6.2320 6.7604 6.7604 7.5801 7.5801 7.8367 7.8367 8.6945 8.6945 9.6614 9.6614 12.2478 12.2478 12.2717 12.2717 14.1116 14.1116 k = 0.5000 0.5000 0.0455 ( 4156 PWs) bands (ev): -5.6926 -5.6926 -4.3460 -4.3460 1.1748 1.1748 1.2626 1.2626 2.4828 2.4828 3.4319 3.4319 3.5070 3.5070 3.5177 3.5177 3.7542 3.7542 3.9088 3.9088 3.9188 3.9188 4.2100 4.2100 4.3435 4.3435 4.4233 4.4233 4.4240 4.4240 4.6317 4.6317 4.6333 4.6333 4.9767 4.9767 5.2270 5.2270 6.2391 6.2391 6.7324 6.7324 7.5634 7.5634 7.8239 7.8239 8.7316 8.7316 9.7058 9.7058 12.2443 12.2443 12.2665 12.2665 14.1056 14.1056 k = 0.5000 0.5000 0.0606 ( 4160 PWs) bands (ev): -5.6886 -5.6886 -4.3455 -4.3455 1.1729 1.1729 1.2601 1.2601 2.4567 2.4567 3.4378 3.4378 3.5118 3.5118 3.5204 3.5204 3.7562 3.7562 3.9090 3.9090 3.9242 3.9242 4.2121 4.2121 4.3385 4.3385 4.4146 4.4146 4.4272 4.4272 4.6326 4.6326 4.6374 4.6374 4.9756 4.9756 5.2261 5.2261 6.2487 6.2487 6.6942 6.6942 7.5412 7.5412 7.8062 7.8062 8.7831 8.7831 9.7658 9.7658 12.2397 12.2397 12.2597 12.2597 14.0970 14.0970 k = 0.5000 0.5000 0.0758 ( 4168 PWs) bands (ev): -5.6836 -5.6836 -4.3448 -4.3448 1.1705 1.1705 1.2569 1.2569 2.4238 2.4238 3.4454 3.4454 3.5180 3.5180 3.5240 3.5240 3.7586 3.7586 3.9092 3.9092 3.9313 3.9313 4.2146 4.2146 4.3328 4.3328 4.4036 4.4036 4.4314 4.4314 4.6336 4.6336 4.6426 4.6426 4.9741 4.9741 5.2249 5.2249 6.2604 6.2604 6.6467 6.6467 7.5143 7.5143 7.7837 7.7837 8.8486 8.8486 9.8399 9.8399 12.2344 12.2344 12.2516 12.2516 14.0854 14.0854 k = 0.5000 0.5000 0.0909 ( 4152 PWs) bands (ev): -5.6776 -5.6776 -4.3440 -4.3440 1.1677 1.1677 1.2531 1.2531 2.3846 2.3846 3.4546 3.4546 3.5256 3.5256 3.5285 3.5285 3.7612 3.7612 3.9096 3.9096 3.9400 3.9400 4.2177 4.2177 4.3269 4.3269 4.3915 4.3915 4.4359 4.4359 4.6347 4.6347 4.6487 4.6487 4.9723 4.9723 5.2233 5.2233 6.2740 6.2740 6.5908 6.5908 7.4835 7.4835 7.7567 7.7567 8.9273 8.9273 9.9261 9.9261 12.2289 12.2289 12.2427 12.2427 14.0708 14.0708 k = 0.5000 0.5000 0.1061 ( 4152 PWs) bands (ev): -5.6705 -5.6705 -4.3431 -4.3431 1.1643 1.1643 1.2487 1.2487 2.3395 2.3395 3.4655 3.4655 3.5338 3.5338 3.5346 3.5346 3.7640 3.7640 3.9099 3.9099 3.9505 3.9505 4.2212 4.2212 4.3208 4.3208 4.3786 4.3786 4.4405 4.4405 4.6356 4.6356 4.6557 4.6557 4.9700 4.9700 5.2214 5.2214 6.2890 6.2890 6.5278 6.5278 7.4496 7.4496 7.7253 7.7253 9.0188 9.0188 10.0228 10.0228 12.2236 12.2236 12.2333 12.2333 14.0528 14.0528 k = 0.5000 0.5000 0.1212 ( 4160 PWs) bands (ev): -5.6625 -5.6625 -4.3420 -4.3420 1.1605 1.1605 1.2438 1.2438 2.2891 2.2891 3.4779 3.4779 3.5401 3.5401 3.5448 3.5448 3.7667 3.7667 3.9102 3.9102 3.9626 3.9626 4.2250 4.2250 4.3149 4.3149 4.3655 4.3655 4.4452 4.4452 4.6365 4.6365 4.6633 4.6633 4.9674 4.9674 5.2189 5.2189 6.3051 6.3051 6.4587 6.4587 7.4131 7.4131 7.6898 7.6898 9.1222 9.1222 10.1282 10.1282 12.2188 12.2188 12.2239 12.2239 14.0313 14.0313 k = 0.5000 0.5000 0.1364 ( 4172 PWs) bands (ev): -5.6536 -5.6536 -4.3408 -4.3408 1.1564 1.1564 1.2383 1.2383 2.2341 2.2341 3.4920 3.4920 3.5471 3.5471 3.5564 3.5564 3.7693 3.7693 3.9105 3.9105 3.9765 3.9765 4.2291 4.2291 4.3091 4.3091 4.3525 4.3525 4.4498 4.4498 4.6372 4.6372 4.6716 4.6716 4.9643 4.9643 5.2160 5.2160 6.3221 6.3221 6.3848 6.3848 7.3743 7.3743 7.6506 7.6506 9.2368 9.2368 10.2410 10.2410 12.2151 12.2151 12.2151 12.2151 14.0064 14.0064 k = 0.5000 0.5000 0.1515 ( 4172 PWs) bands (ev): -5.6439 -5.6439 -4.3396 -4.3396 1.1519 1.1519 1.2324 1.2324 2.1753 2.1753 3.5075 3.5075 3.5549 3.5549 3.5693 3.5693 3.7718 3.7718 3.9109 3.9109 3.9920 3.9920 4.2332 4.2332 4.3039 4.3039 4.3401 4.3401 4.4545 4.4545 4.6378 4.6378 4.6803 4.6803 4.9608 4.9608 5.2126 5.2126 6.3070 6.3070 6.3397 6.3397 7.3337 7.3337 7.6080 7.6080 9.3619 9.3619 10.3598 10.3598 12.2072 12.2072 12.2128 12.2128 13.9780 13.9780 k = 0.5000 0.5000 0.1667 ( 4172 PWs) bands (ev): -5.6335 -5.6335 -4.3382 -4.3382 1.1471 1.1471 1.2262 1.2262 2.1133 2.1133 3.5246 3.5246 3.5634 3.5634 3.5835 3.5835 3.7741 3.7741 3.9114 3.9114 4.0091 4.0091 4.2373 4.2373 4.2993 4.2993 4.3285 4.3285 4.4592 4.4592 4.6384 4.6384 4.6893 4.6893 4.9569 4.9569 5.2085 5.2085 6.2263 6.2263 6.3576 6.3576 7.2915 7.2915 7.5625 7.5625 9.4966 9.4966 10.4834 10.4834 12.2006 12.2006 12.2123 12.2123 13.9462 13.9462 k = 0.5000 0.5000 0.1818 ( 4172 PWs) bands (ev): -5.6223 -5.6223 -4.3368 -4.3368 1.1420 1.1420 1.2196 1.2196 2.0488 2.0488 3.5430 3.5430 3.5725 3.5725 3.5987 3.5987 3.7763 3.7763 3.9121 3.9121 4.0277 4.0277 4.2411 4.2411 4.2955 4.2955 4.3180 4.3180 4.4640 4.4640 4.6389 4.6389 4.6986 4.6986 4.9524 4.9524 5.2039 5.2039 6.1436 6.1436 6.3757 6.3757 7.2480 7.2480 7.5143 7.5143 9.6401 9.6401 10.6107 10.6107 12.1957 12.1957 12.2138 12.2138 13.9111 13.9111 k = 0.5000 0.5000 0.1970 ( 4140 PWs) bands (ev): -5.6106 -5.6106 -4.3353 -4.3353 1.1368 1.1368 1.2128 1.2128 1.9827 1.9827 3.5630 3.5630 3.5820 3.5820 3.6151 3.6151 3.7783 3.7783 3.9132 3.9132 4.0477 4.0477 4.2443 4.2443 4.2929 4.2929 4.3088 4.3088 4.4688 4.4688 4.6395 4.6395 4.7081 4.7081 4.9474 4.9474 5.1986 5.1986 6.0596 6.0596 6.3938 6.3938 7.2034 7.2034 7.4640 7.4640 9.7916 9.7916 10.7408 10.7408 12.1928 12.1928 12.2176 12.2176 13.8730 13.8730 k = 0.5000 0.5000 0.2121 ( 4148 PWs) bands (ev): -5.5984 -5.5984 -4.3337 -4.3337 1.1314 1.1314 1.2057 1.2057 1.9154 1.9154 3.5842 3.5842 3.5918 3.5918 3.6322 3.6322 3.7800 3.7800 3.9145 3.9145 4.0687 4.0687 4.2466 4.2466 4.2913 4.2913 4.3010 4.3010 4.4736 4.4736 4.6400 4.6400 4.7175 4.7175 4.9418 4.9418 5.1925 5.1925 5.9750 5.9750 6.4117 6.4117 7.1581 7.1581 7.4119 7.4119 9.9505 9.9505 10.8726 10.8726 12.1922 12.1922 12.2238 12.2238 13.8321 13.8321 k = 0.5000 0.5000 0.2273 ( 4148 PWs) bands (ev): -5.5858 -5.5858 -4.3321 -4.3321 1.1259 1.1259 1.1985 1.1985 1.8477 1.8477 3.6017 3.6017 3.6067 3.6067 3.6501 3.6501 3.7816 3.7816 3.9165 3.9165 4.0905 4.0905 4.2479 4.2479 4.2910 4.2910 4.2951 4.2951 4.4784 4.4784 4.6405 4.6405 4.7269 4.7269 4.9356 4.9356 5.1856 5.1856 5.8903 5.8903 6.4293 6.4293 7.1124 7.1124 7.3585 7.3585 10.1159 10.1159 11.0052 11.0052 12.1941 12.1941 12.2327 12.2327 13.7887 13.7887 k = 0.5000 0.5000 0.2424 ( 4148 PWs) bands (ev): -5.5729 -5.5729 -4.3305 -4.3305 1.1203 1.1203 1.1912 1.1912 1.7803 1.7803 3.6116 3.6116 3.6305 3.6305 3.6683 3.6683 3.7830 3.7830 3.9192 3.9192 4.1126 4.1126 4.2481 4.2481 4.2913 4.2913 4.2921 4.2921 4.4832 4.4832 4.6411 4.6411 4.7361 4.7361 4.9289 4.9289 5.1778 5.1778 5.8060 5.8060 6.4465 6.4465 7.0664 7.0664 7.3043 7.3043 10.2871 10.2871 11.1377 11.1377 12.1987 12.1987 12.2444 12.2444 13.7430 13.7430 k = 0.5000 0.5000 0.2576 ( 4148 PWs) bands (ev): -5.5599 -5.5599 -4.3289 -4.3289 1.1148 1.1148 1.1839 1.1839 1.7137 1.7137 3.6213 3.6213 3.6554 3.6554 3.6866 3.6866 3.7842 3.7842 3.9232 3.9232 4.1342 4.1342 4.2476 4.2476 4.2904 4.2904 4.2940 4.2940 4.4880 4.4880 4.6419 4.6419 4.7451 4.7451 4.9215 4.9215 5.1690 5.1690 5.7225 5.7225 6.4632 6.4632 7.0207 7.0207 7.2498 7.2498 10.4634 10.4634 11.2692 11.2692 12.2062 12.2062 12.2588 12.2588 13.6954 13.6954 k = 0.5000 0.5000 0.2727 ( 4156 PWs) bands (ev): -5.5468 -5.5468 -4.3273 -4.3273 1.1092 1.1092 1.1766 1.1766 1.6486 1.6486 3.6308 3.6308 3.6814 3.6814 3.7046 3.7046 3.7853 3.7853 3.9286 3.9286 4.1545 4.1545 4.2466 4.2466 4.2930 4.2930 4.2965 4.2965 4.4927 4.4927 4.6430 4.6430 4.7536 4.7536 4.9135 4.9135 5.1591 5.1591 5.6403 5.6403 6.4792 6.4792 6.9754 6.9754 7.1954 7.1954 10.6441 10.6441 11.3987 11.3987 12.2170 12.2170 12.2762 12.2762 13.6463 13.6463 k = 0.5000 0.5000 0.2879 ( 4156 PWs) bands (ev): -5.5338 -5.5338 -4.3257 -4.3257 1.1038 1.1038 1.1693 1.1693 1.5854 1.5854 3.6399 3.6399 3.7077 3.7077 3.7224 3.7224 3.7863 3.7863 3.9359 3.9359 4.1722 4.1722 4.2453 4.2453 4.2991 4.2991 4.3004 4.3004 4.4973 4.4973 4.6443 4.6443 4.7618 4.7618 4.9049 4.9049 5.1482 5.1482 5.5598 5.5598 6.4944 6.4944 6.9310 6.9310 7.1418 7.1418 10.8284 10.8284 11.5250 11.5250 12.2312 12.2312 12.2964 12.2964 13.5958 13.5958 k = 0.5000 0.5000 0.3030 ( 4164 PWs) bands (ev): -5.5210 -5.5210 -4.3241 -4.3241 1.0986 1.0986 1.1621 1.1621 1.5246 1.5246 3.6485 3.6485 3.7312 3.7312 3.7426 3.7426 3.7871 3.7871 3.9454 3.9454 4.1862 4.1862 4.2440 4.2440 4.3015 4.3015 4.3132 4.3132 4.5017 4.5017 4.6461 4.6461 4.7695 4.7695 4.8959 4.8959 5.1359 5.1359 5.4811 5.4811 6.5089 6.5089 6.8878 6.8878 7.0893 7.0893 11.0158 11.0158 11.6468 11.6468 12.2492 12.2492 12.3195 12.3195 13.5444 13.5444 k = 0.5000 0.5000 0.3182 ( 4156 PWs) bands (ev): -5.5084 -5.5084 -4.3226 -4.3226 1.0935 1.0935 1.1550 1.1550 1.4669 1.4669 3.6566 3.6566 3.7472 3.7472 3.7696 3.7696 3.7880 3.7880 3.9575 3.9575 4.1962 4.1962 4.2428 4.2428 4.3036 4.3036 4.3314 4.3314 4.5059 4.5059 4.6485 4.6485 4.7765 4.7765 4.8864 4.8864 5.1224 5.1224 5.4048 5.4048 6.5223 6.5223 6.8462 6.8462 7.0385 7.0385 11.2052 11.2052 11.7626 11.7626 12.2717 12.2717 12.3454 12.3454 13.4925 13.4925 k = 0.5000 0.5000 0.3333 ( 4148 PWs) bands (ev): -5.4963 -5.4963 -4.3211 -4.3211 1.0887 1.0887 1.1479 1.1479 1.4126 1.4126 3.6640 3.6640 3.7591 3.7591 3.7887 3.7887 3.7995 3.7995 3.9720 3.9720 4.2031 4.2031 4.2418 4.2418 4.3051 4.3051 4.3538 4.3538 4.5098 4.5098 4.6517 4.6517 4.7828 4.7828 4.8769 4.8769 5.1074 5.1074 5.3311 5.3311 6.5346 6.5346 6.8064 6.8064 6.9899 6.9899 11.3960 11.3960 11.8706 11.8706 12.2996 12.2996 12.3741 12.3741 13.4403 13.4403 k = 0.5000 0.5000 0.3485 ( 4152 PWs) bands (ev): -5.4848 -5.4848 -4.3198 -4.3198 1.0841 1.0841 1.1408 1.1408 1.3622 1.3622 3.6707 3.6707 3.7683 3.7683 3.7893 3.7893 3.8305 3.8305 3.9889 3.9889 4.2077 4.2077 4.2410 4.2410 4.3057 4.3057 4.3790 4.3790 4.5134 4.5134 4.6560 4.6560 4.7880 4.7880 4.8674 4.8674 5.0909 5.0909 5.2604 5.2604 6.5456 6.5456 6.7688 6.7688 6.9442 6.9442 11.5871 11.5871 11.9684 11.9684 12.3338 12.3338 12.4054 12.4054 13.3884 13.3884 k = 0.5000 0.5000 0.3636 ( 4176 PWs) bands (ev): -5.4740 -5.4740 -4.3185 -4.3185 1.0798 1.0798 1.1336 1.1336 1.3161 1.3161 3.6767 3.6767 3.7754 3.7754 3.7899 3.7899 3.8622 3.8622 4.0076 4.0076 4.2110 4.2110 4.2404 4.2404 4.3052 4.3052 4.4053 4.4053 4.5167 4.5167 4.6617 4.6617 4.7919 4.7919 4.8584 4.8584 5.0727 5.0727 5.1930 5.1930 6.5552 6.5552 6.7338 6.7338 6.9018 6.9018 11.7774 11.7774 12.0538 12.0538 12.3757 12.3757 12.4394 12.4394 13.3371 13.3371 k = 0.5000 0.5000 0.3788 ( 4176 PWs) bands (ev): -5.4639 -5.4639 -4.3173 -4.3173 1.0759 1.0759 1.1260 1.1260 1.2751 1.2751 3.6820 3.6820 3.7808 3.7808 3.7905 3.7905 3.8943 3.8943 4.0276 4.0276 4.2134 4.2134 4.2402 4.2402 4.3034 4.3034 4.4315 4.4315 4.5196 4.5196 4.6694 4.6694 4.7941 4.7941 4.8506 4.8506 5.0529 5.0529 5.1294 5.1294 6.5632 6.5632 6.7016 6.7016 6.8633 6.8633 11.9656 11.9656 12.1251 12.1251 12.4256 12.4256 12.4758 12.4758 13.2867 13.2867 k = 0.5000 0.5000 0.3939 ( 4176 PWs) bands (ev): -5.4547 -5.4547 -4.3162 -4.3162 1.0724 1.0724 1.1178 1.1178 1.2397 1.2397 3.6865 3.6865 3.7847 3.7847 3.7910 3.7910 3.9265 3.9265 4.0483 4.0483 4.2154 4.2154 4.2404 4.2404 4.3000 4.3000 4.4564 4.4564 4.5222 4.5222 4.6797 4.6797 4.7941 4.7941 4.8448 4.8448 5.0315 5.0315 5.0702 5.0702 6.5693 6.5693 6.6725 6.6725 6.8292 6.8292 12.1498 12.1498 12.1827 12.1827 12.4818 12.4818 12.5144 12.5144 13.2380 13.2380 k = 0.5000 0.5000 0.4091 ( 4176 PWs) bands (ev): -5.4466 -5.4466 -4.3153 -4.3153 1.0693 1.0693 1.1086 1.1086 1.2106 1.2106 3.6904 3.6904 3.7876 3.7876 3.7914 3.7914 3.9581 3.9581 4.0691 4.0691 4.2171 4.2171 4.2408 4.2408 4.2947 4.2947 4.4787 4.4787 4.5247 4.5247 4.6932 4.6932 4.7917 4.7917 4.8413 4.8413 5.0084 5.0084 5.0158 5.0158 6.5736 6.5736 6.6468 6.6468 6.8000 6.8000 12.2286 12.2286 12.3278 12.3278 12.5409 12.5409 12.5551 12.5551 13.1912 13.1912 k = 0.5000 0.5000 0.4242 ( 4176 PWs) bands (ev): -5.4395 -5.4395 -4.3145 -4.3145 1.0666 1.0666 1.0983 1.0983 1.1881 1.1881 3.6936 3.6936 3.7896 3.7896 3.7919 3.7919 3.9884 3.9884 4.0896 4.0896 4.2184 4.2184 4.2415 4.2415 4.2870 4.2870 4.4977 4.4977 4.5272 4.5272 4.7104 4.7104 4.7875 4.7875 4.8397 4.8397 4.9672 4.9672 4.9837 4.9837 6.5759 6.5759 6.6246 6.6246 6.7760 6.7760 12.2656 12.2656 12.4964 12.4964 12.5975 12.5975 12.5990 12.5990 13.1472 13.1472 k = 0.5000 0.5000 0.4394 ( 4184 PWs) bands (ev): -5.4336 -5.4336 -4.3138 -4.3138 1.0644 1.0644 1.0872 1.0872 1.1720 1.1720 3.6961 3.6961 3.7909 3.7909 3.7922 3.7922 4.0161 4.0161 4.1098 4.1098 4.2195 4.2195 4.2423 4.2423 4.2769 4.2769 4.5127 4.5127 4.5297 4.5297 4.7314 4.7314 4.7826 4.7826 4.8393 4.8393 4.9250 4.9250 4.9574 4.9574 6.5765 6.5765 6.6062 6.6062 6.7573 6.7573 12.2953 12.2953 12.6386 12.6386 12.6527 12.6527 12.6535 12.6535 13.1066 13.1066 k = 0.5000 0.5000 0.4545 ( 4208 PWs) bands (ev): -5.4289 -5.4289 -4.3133 -4.3133 1.0626 1.0626 1.0766 1.0766 1.1613 1.1613 3.6980 3.6980 3.7918 3.7918 3.7924 3.7924 4.0398 4.0398 4.1299 4.1299 4.2204 4.2204 4.2426 4.2426 4.2646 4.2646 4.5237 4.5237 4.5322 4.5322 4.7557 4.7557 4.7781 4.7781 4.8392 4.8392 4.8906 4.8906 4.9299 4.9299 6.5758 6.5758 6.5917 6.5917 6.7437 6.7437 12.3186 12.3186 12.6834 12.6834 12.6993 12.6993 12.7868 12.7868 13.0707 13.0707 k = 0.5000 0.5000 0.4697 ( 4224 PWs) bands (ev): -5.4255 -5.4255 -4.3129 -4.3129 1.0614 1.0614 1.0679 1.0679 1.1546 1.1546 3.6994 3.6994 3.7923 3.7923 3.7926 3.7926 4.0577 4.0577 4.1499 4.1499 4.2210 4.2210 4.2402 4.2402 4.2528 4.2528 4.5311 4.5311 4.5345 4.5345 4.7744 4.7744 4.7825 4.7825 4.8386 4.8386 4.8656 4.8656 4.9013 4.9013 6.5745 6.5745 6.5812 6.5812 6.7346 6.7346 12.3356 12.3356 12.7241 12.7241 12.7365 12.7365 12.8922 12.8922 13.0345 13.0345 k = 0.5000 0.5000 0.4848 ( 4224 PWs) bands (ev): -5.4235 -5.4235 -4.3127 -4.3127 1.0606 1.0606 1.0623 1.0623 1.1510 1.1510 3.7002 3.7002 3.7926 3.7926 3.7927 3.7927 4.0687 4.0687 4.1685 4.1685 4.2214 4.2214 4.2294 4.2294 4.2489 4.2489 4.5354 4.5354 4.5362 4.5362 4.7721 4.7721 4.8107 4.8107 4.8359 4.8359 4.8522 4.8522 4.8722 4.8722 6.5733 6.5733 6.5750 6.5750 6.7295 6.7295 12.3461 12.3461 12.7567 12.7567 12.7613 12.7613 12.9506 12.9506 13.0097 13.0097 k = 0.5000 0.5000 0.5000 ( 4224 PWs) bands (ev): -5.4228 -5.4228 -4.3126 -4.3126 1.0603 1.0603 1.0603 1.0603 1.1498 1.1498 3.7005 3.7005 3.7927 3.7927 3.7927 3.7927 4.0724 4.0724 4.1780 4.1780 4.2215 4.2215 4.2215 4.2215 4.2485 4.2485 4.5368 4.5368 4.5368 4.5368 4.7714 4.7714 4.8337 4.8337 4.8337 4.8337 4.8491 4.8491 4.8491 4.8491 6.5728 6.5728 6.5728 6.5728 6.7279 6.7279 12.3496 12.3496 12.7702 12.7702 12.7702 12.7702 12.9564 12.9564 13.0136 13.0136 Writing output data file Ag3SI.save init_run : 0.24s CPU 0.37s WALL ( 1 calls) electrons : 129.25s CPU 131.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 129.25s CPU 131.03s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 253 calls) cegterg : 118.46s CPU 119.81s WALL ( 343 calls) Called by sum_band: Called by *egterg: h_psi : 63.04s CPU 64.34s WALL ( 6298 calls) s_psi : 5.38s CPU 5.26s WALL ( 6298 calls) g_psi : 0.20s CPU 0.18s WALL ( 5702 calls) cdiaghg : 45.20s CPU 45.72s WALL ( 5955 calls) cegterg:over : 4.61s CPU 4.77s WALL ( 5702 calls) cegterg:upda : 4.15s CPU 4.17s WALL ( 5702 calls) cegterg:last : 2.18s CPU 2.14s WALL ( 849 calls) cdiaghg:chol : 2.83s CPU 2.61s WALL ( 5955 calls) cdiaghg:inve : 1.74s CPU 1.73s WALL ( 5955 calls) cdiaghg:para : 2.70s CPU 2.75s WALL ( 11910 calls) Called by h_psi: h_psi:vloc : 52.02s CPU 53.09s WALL ( 6298 calls) h_psi:vnl : 10.84s CPU 11.07s WALL ( 6298 calls) add_vuspsi : 5.70s CPU 6.01s WALL ( 6298 calls) General routines calbec : 5.12s CPU 5.04s WALL ( 6298 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 49.44s CPU 50.30s WALL ( 623640 calls) davcio : 0.14s CPU 0.17s WALL ( 506 calls) Parallel routines fft_scatter : 19.02s CPU 19.32s WALL ( 623655 calls) PWSCF : 2m23.64s CPU 2m43.19s WALL This run was terminated on: 11:14:59 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=