Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:33:15 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: ./CsSrF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 57 57 16 1943 1943 298 Max 58 58 17 1946 1946 301 Sum 2061 2061 593 69983 69983 10779 bravais-lattice index = 14 lattice parameter (alat) = 8.9762 a.u. unit-cell volume = 723.2315 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.976198 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Sr 10.00 87.62000 Sr( 1.00) Cs 9.00 132.90550 Cs( 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= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038462 k( 2) = ( 0.0000000 0.0147059 -0.0000000), wk = 0.0038462 k( 3) = ( 0.0000000 0.0294118 -0.0000000), wk = 0.0038462 k( 4) = ( 0.0000000 0.0441177 -0.0000000), wk = 0.0038462 k( 5) = ( 0.0000000 0.0588235 -0.0000000), wk = 0.0038462 k( 6) = ( 0.0000000 0.0735294 -0.0000000), wk = 0.0038462 k( 7) = ( 0.0000000 0.0882353 -0.0000000), wk = 0.0038462 k( 8) = ( 0.0000000 0.1029412 -0.0000000), wk = 0.0038462 k( 9) = ( 0.0000000 0.1176471 -0.0000000), wk = 0.0038462 k( 10) = ( 0.0000000 0.1323529 -0.0000000), wk = 0.0038462 k( 11) = ( 0.0000000 0.1470588 -0.0000000), wk = 0.0038462 k( 12) = ( 0.0000000 0.1617647 -0.0000000), wk = 0.0038462 k( 13) = ( 0.0000000 0.1764706 -0.0000000), wk = 0.0038462 k( 14) = ( 0.0000000 0.1911765 -0.0000000), wk = 0.0038462 k( 15) = ( 0.0000000 0.2058823 -0.0000000), wk = 0.0038462 k( 16) = ( 0.0000000 0.2205882 -0.0000000), wk = 0.0038462 k( 17) = ( 0.0000000 0.2352941 -0.0000000), wk = 0.0038462 k( 18) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0038462 k( 19) = ( 0.0000000 0.2647059 -0.0000000), wk = 0.0038462 k( 20) = ( 0.0000000 0.2794118 -0.0000000), wk = 0.0038462 k( 21) = ( 0.0000000 0.2941177 -0.0000000), wk = 0.0038462 k( 22) = ( 0.0000000 0.3088235 -0.0000000), wk = 0.0038462 k( 23) = ( 0.0000000 0.3235294 -0.0000000), wk = 0.0038462 k( 24) = ( 0.0000000 0.3382353 -0.0000000), wk = 0.0038462 k( 25) = ( 0.0000000 0.3529412 -0.0000000), wk = 0.0038462 k( 26) = ( 0.0000000 0.3676471 -0.0000000), wk = 0.0038462 k( 27) = ( 0.0000000 0.3823529 -0.0000000), wk = 0.0038462 k( 28) = ( 0.0000000 0.3970588 -0.0000000), wk = 0.0038462 k( 29) = ( 0.0000000 0.4117647 -0.0000000), wk = 0.0038462 k( 30) = ( 0.0000000 0.4264706 -0.0000000), wk = 0.0038462 k( 31) = ( 0.0000000 0.4411765 -0.0000000), wk = 0.0038462 k( 32) = ( 0.0000000 0.4558823 -0.0000000), wk = 0.0038462 k( 33) = ( 0.0000000 0.4705882 -0.0000000), wk = 0.0038462 k( 34) = ( 0.0000000 0.4852941 -0.0000000), wk = 0.0038462 k( 35) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0038462 k( 36) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0038462 k( 37) = ( 0.0147059 0.5000000 -0.0000000), wk = 0.0038462 k( 38) = ( 0.0294118 0.5000000 -0.0000000), wk = 0.0038462 k( 39) = ( 0.0441177 0.5000000 -0.0000000), wk = 0.0038462 k( 40) = ( 0.0588235 0.5000000 -0.0000000), wk = 0.0038462 k( 41) = ( 0.0735294 0.5000000 -0.0000000), wk = 0.0038462 k( 42) = ( 0.0882353 0.5000000 -0.0000000), wk = 0.0038462 k( 43) = ( 0.1029412 0.5000000 -0.0000000), wk = 0.0038462 k( 44) = ( 0.1176471 0.5000000 -0.0000000), wk = 0.0038462 k( 45) = ( 0.1323529 0.5000000 -0.0000000), wk = 0.0038462 k( 46) = ( 0.1470588 0.5000000 -0.0000000), wk = 0.0038462 k( 47) = ( 0.1617647 0.5000000 -0.0000000), wk = 0.0038462 k( 48) = ( 0.1764706 0.5000000 -0.0000000), wk = 0.0038462 k( 49) = ( 0.1911765 0.5000000 -0.0000000), wk = 0.0038462 k( 50) = ( 0.2058823 0.5000000 -0.0000000), wk = 0.0038462 k( 51) = ( 0.2205882 0.5000000 -0.0000000), wk = 0.0038462 k( 52) = ( 0.2352941 0.5000000 -0.0000000), wk = 0.0038462 k( 53) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0038462 k( 54) = ( 0.2647059 0.5000000 -0.0000000), wk = 0.0038462 k( 55) = ( 0.2794118 0.5000000 -0.0000000), wk = 0.0038462 k( 56) = ( 0.2941177 0.5000000 -0.0000000), wk = 0.0038462 k( 57) = ( 0.3088235 0.5000000 -0.0000000), wk = 0.0038462 k( 58) = ( 0.3235294 0.5000000 -0.0000000), wk = 0.0038462 k( 59) = ( 0.3382353 0.5000000 -0.0000000), wk = 0.0038462 k( 60) = ( 0.3529412 0.5000000 -0.0000000), wk = 0.0038462 k( 61) = ( 0.3676471 0.5000000 -0.0000000), wk = 0.0038462 k( 62) = ( 0.3823529 0.5000000 -0.0000000), wk = 0.0038462 k( 63) = ( 0.3970588 0.5000000 -0.0000000), wk = 0.0038462 k( 64) = ( 0.4117647 0.5000000 -0.0000000), wk = 0.0038462 k( 65) = ( 0.4264706 0.5000000 -0.0000000), wk = 0.0038462 k( 66) = ( 0.4411765 0.5000000 -0.0000000), wk = 0.0038462 k( 67) = ( 0.4558823 0.5000000 -0.0000000), wk = 0.0038462 k( 68) = ( 0.4705882 0.5000000 -0.0000000), wk = 0.0038462 k( 69) = ( 0.4852941 0.5000000 -0.0000000), wk = 0.0038462 k( 70) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038462 k( 71) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038462 k( 72) = ( 0.4893617 0.4893617 -0.0000000), wk = 0.0038462 k( 73) = ( 0.4787234 0.4787234 -0.0000000), wk = 0.0038462 k( 74) = ( 0.4680851 0.4680851 -0.0000000), wk = 0.0038462 k( 75) = ( 0.4574468 0.4574468 -0.0000000), wk = 0.0038462 k( 76) = ( 0.4468085 0.4468085 -0.0000000), wk = 0.0038462 k( 77) = ( 0.4361702 0.4361702 -0.0000000), wk = 0.0038462 k( 78) = ( 0.4255319 0.4255319 -0.0000000), wk = 0.0038462 k( 79) = ( 0.4148936 0.4148936 -0.0000000), wk = 0.0038462 k( 80) = ( 0.4042553 0.4042553 -0.0000000), wk = 0.0038462 k( 81) = ( 0.3936170 0.3936170 -0.0000000), wk = 0.0038462 k( 82) = ( 0.3829787 0.3829787 -0.0000000), wk = 0.0038462 k( 83) = ( 0.3723404 0.3723404 -0.0000000), wk = 0.0038462 k( 84) = ( 0.3617021 0.3617021 -0.0000000), wk = 0.0038462 k( 85) = ( 0.3510638 0.3510638 -0.0000000), wk = 0.0038462 k( 86) = ( 0.3404255 0.3404255 -0.0000000), wk = 0.0038462 k( 87) = ( 0.3297872 0.3297872 -0.0000000), wk = 0.0038462 k( 88) = ( 0.3191489 0.3191489 -0.0000000), wk = 0.0038462 k( 89) = ( 0.3085106 0.3085106 -0.0000000), wk = 0.0038462 k( 90) = ( 0.2978723 0.2978723 -0.0000000), wk = 0.0038462 k( 91) = ( 0.2872340 0.2872340 -0.0000000), wk = 0.0038462 k( 92) = ( 0.2765957 0.2765957 -0.0000000), wk = 0.0038462 k( 93) = ( 0.2659574 0.2659574 -0.0000000), wk = 0.0038462 k( 94) = ( 0.2553191 0.2553191 -0.0000000), wk = 0.0038462 k( 95) = ( 0.2446809 0.2446808 -0.0000000), wk = 0.0038462 k( 96) = ( 0.2340425 0.2340425 -0.0000000), wk = 0.0038462 k( 97) = ( 0.2234043 0.2234043 -0.0000000), wk = 0.0038462 k( 98) = ( 0.2127660 0.2127660 -0.0000000), wk = 0.0038462 k( 99) = ( 0.2021277 0.2021277 -0.0000000), wk = 0.0038462 k( 100) = ( 0.1914894 0.1914894 -0.0000000), wk = 0.0038462 k( 101) = ( 0.1808511 0.1808511 -0.0000000), wk = 0.0038462 k( 102) = ( 0.1702128 0.1702128 -0.0000000), wk = 0.0038462 k( 103) = ( 0.1595745 0.1595745 -0.0000000), wk = 0.0038462 k( 104) = ( 0.1489362 0.1489362 -0.0000000), wk = 0.0038462 k( 105) = ( 0.1382979 0.1382979 -0.0000000), wk = 0.0038462 k( 106) = ( 0.1276596 0.1276596 -0.0000000), wk = 0.0038462 k( 107) = ( 0.1170213 0.1170213 -0.0000000), wk = 0.0038462 k( 108) = ( 0.1063830 0.1063830 -0.0000000), wk = 0.0038462 k( 109) = ( 0.0957447 0.0957447 -0.0000000), wk = 0.0038462 k( 110) = ( 0.0851064 0.0851064 -0.0000000), wk = 0.0038462 k( 111) = ( 0.0744681 0.0744681 -0.0000000), wk = 0.0038462 k( 112) = ( 0.0638298 0.0638298 -0.0000000), wk = 0.0038462 k( 113) = ( 0.0531915 0.0531915 -0.0000000), wk = 0.0038462 k( 114) = ( 0.0425532 0.0425532 -0.0000000), wk = 0.0038462 k( 115) = ( 0.0319149 0.0319149 -0.0000000), wk = 0.0038462 k( 116) = ( 0.0212766 0.0212766 -0.0000000), wk = 0.0038462 k( 117) = ( 0.0106383 0.0106383 -0.0000000), wk = 0.0038462 k( 118) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038462 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038462 k( 120) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0038462 k( 121) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0038462 k( 122) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0038462 k( 123) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0038462 k( 124) = ( 0.0431035 0.0431034 0.0431034), wk = 0.0038462 k( 125) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0038462 k( 126) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0038462 k( 127) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0038462 k( 128) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0038462 k( 129) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0038462 k( 130) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0038462 k( 131) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0038462 k( 132) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0038462 k( 133) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0038462 k( 134) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0038462 k( 135) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0038462 k( 136) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0038462 k( 137) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0038462 k( 138) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0038462 k( 139) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0038462 k( 140) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0038462 k( 141) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0038462 k( 142) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0038462 k( 143) = ( 0.2068966 0.2068965 0.2068965), wk = 0.0038462 k( 144) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0038462 k( 145) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0038462 k( 146) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0038462 k( 147) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0038462 k( 148) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0038462 k( 149) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0038462 k( 150) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0038462 k( 151) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0038462 k( 152) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0038462 k( 153) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0038462 k( 154) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0038462 k( 155) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0038462 k( 156) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0038462 k( 157) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0038462 k( 158) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0038462 k( 159) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0038462 k( 160) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0038462 k( 161) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0038462 k( 162) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0038462 k( 163) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0038462 k( 164) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0038462 k( 165) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0038462 k( 166) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0038462 k( 167) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0038462 k( 168) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0038462 k( 169) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0038462 k( 170) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0038462 k( 171) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0038462 k( 172) = ( 0.4568966 0.4568965 0.4568965), wk = 0.0038462 k( 173) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0038462 k( 174) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0038462 k( 175) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0038462 k( 176) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0038462 k( 177) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038462 k( 178) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038462 k( 179) = ( 0.4893617 0.5000000 0.4893617), wk = 0.0038462 k( 180) = ( 0.4787234 0.5000000 0.4787234), wk = 0.0038462 k( 181) = ( 0.4680851 0.5000000 0.4680851), wk = 0.0038462 k( 182) = ( 0.4574468 0.5000000 0.4574468), wk = 0.0038462 k( 183) = ( 0.4468085 0.5000000 0.4468085), wk = 0.0038462 k( 184) = ( 0.4361702 0.5000000 0.4361702), wk = 0.0038462 k( 185) = ( 0.4255319 0.5000000 0.4255319), wk = 0.0038462 k( 186) = ( 0.4148936 0.5000000 0.4148936), wk = 0.0038462 k( 187) = ( 0.4042553 0.5000000 0.4042553), wk = 0.0038462 k( 188) = ( 0.3936170 0.5000000 0.3936170), wk = 0.0038462 k( 189) = ( 0.3829787 0.5000000 0.3829787), wk = 0.0038462 k( 190) = ( 0.3723404 0.5000000 0.3723404), wk = 0.0038462 k( 191) = ( 0.3617021 0.5000000 0.3617021), wk = 0.0038462 k( 192) = ( 0.3510638 0.5000000 0.3510638), wk = 0.0038462 k( 193) = ( 0.3404255 0.5000000 0.3404255), wk = 0.0038462 k( 194) = ( 0.3297872 0.5000000 0.3297872), wk = 0.0038462 k( 195) = ( 0.3191489 0.5000000 0.3191489), wk = 0.0038462 k( 196) = ( 0.3085106 0.5000000 0.3085106), wk = 0.0038462 k( 197) = ( 0.2978723 0.5000000 0.2978723), wk = 0.0038462 k( 198) = ( 0.2872340 0.5000000 0.2872340), wk = 0.0038462 k( 199) = ( 0.2765957 0.5000000 0.2765957), wk = 0.0038462 k( 200) = ( 0.2659574 0.5000000 0.2659574), wk = 0.0038462 k( 201) = ( 0.2553191 0.5000000 0.2553191), wk = 0.0038462 k( 202) = ( 0.2446809 0.5000000 0.2446808), wk = 0.0038462 k( 203) = ( 0.2340425 0.5000000 0.2340425), wk = 0.0038462 k( 204) = ( 0.2234043 0.5000000 0.2234043), wk = 0.0038462 k( 205) = ( 0.2127660 0.5000000 0.2127660), wk = 0.0038462 k( 206) = ( 0.2021277 0.5000000 0.2021277), wk = 0.0038462 k( 207) = ( 0.1914894 0.5000000 0.1914894), wk = 0.0038462 k( 208) = ( 0.1808511 0.5000000 0.1808511), wk = 0.0038462 k( 209) = ( 0.1702128 0.5000000 0.1702128), wk = 0.0038462 k( 210) = ( 0.1595745 0.5000000 0.1595745), wk = 0.0038462 k( 211) = ( 0.1489362 0.5000000 0.1489362), wk = 0.0038462 k( 212) = ( 0.1382979 0.5000000 0.1382979), wk = 0.0038462 k( 213) = ( 0.1276596 0.5000000 0.1276596), wk = 0.0038462 k( 214) = ( 0.1170213 0.5000000 0.1170213), wk = 0.0038462 k( 215) = ( 0.1063830 0.5000000 0.1063830), wk = 0.0038462 k( 216) = ( 0.0957447 0.5000000 0.0957447), wk = 0.0038462 k( 217) = ( 0.0851064 0.5000000 0.0851064), wk = 0.0038462 k( 218) = ( 0.0744681 0.5000000 0.0744681), wk = 0.0038462 k( 219) = ( 0.0638298 0.5000000 0.0638298), wk = 0.0038462 k( 220) = ( 0.0531915 0.5000000 0.0531915), wk = 0.0038462 k( 221) = ( 0.0425532 0.5000000 0.0425532), wk = 0.0038462 k( 222) = ( 0.0319149 0.5000000 0.0319149), wk = 0.0038462 k( 223) = ( 0.0212766 0.5000000 0.0212766), wk = 0.0038462 k( 224) = ( 0.0106383 0.5000000 0.0106383), wk = 0.0038462 k( 225) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0038462 k( 226) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038462 k( 227) = ( 0.5000000 0.5000000 0.0147059), wk = 0.0038462 k( 228) = ( 0.5000000 0.5000000 0.0294118), wk = 0.0038462 k( 229) = ( 0.5000000 0.5000000 0.0441176), wk = 0.0038462 k( 230) = ( 0.5000000 0.5000000 0.0588235), wk = 0.0038462 k( 231) = ( 0.5000000 0.5000000 0.0735294), wk = 0.0038462 k( 232) = ( 0.5000000 0.5000000 0.0882353), wk = 0.0038462 k( 233) = ( 0.5000000 0.5000000 0.1029412), wk = 0.0038462 k( 234) = ( 0.5000000 0.5000000 0.1176471), wk = 0.0038462 k( 235) = ( 0.5000000 0.5000000 0.1323529), wk = 0.0038462 k( 236) = ( 0.5000000 0.5000000 0.1470588), wk = 0.0038462 k( 237) = ( 0.5000000 0.5000000 0.1617647), wk = 0.0038462 k( 238) = ( 0.5000000 0.5000000 0.1764706), wk = 0.0038462 k( 239) = ( 0.5000000 0.5000000 0.1911765), wk = 0.0038462 k( 240) = ( 0.5000000 0.5000000 0.2058823), wk = 0.0038462 k( 241) = ( 0.5000000 0.5000000 0.2205882), wk = 0.0038462 k( 242) = ( 0.5000000 0.5000000 0.2352941), wk = 0.0038462 k( 243) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0038462 k( 244) = ( 0.5000000 0.5000000 0.2647059), wk = 0.0038462 k( 245) = ( 0.5000000 0.5000000 0.2794118), wk = 0.0038462 k( 246) = ( 0.5000000 0.5000000 0.2941176), wk = 0.0038462 k( 247) = ( 0.5000000 0.5000000 0.3088235), wk = 0.0038462 k( 248) = ( 0.5000000 0.5000000 0.3235294), wk = 0.0038462 k( 249) = ( 0.5000000 0.5000000 0.3382353), wk = 0.0038462 k( 250) = ( 0.5000000 0.5000000 0.3529412), wk = 0.0038462 k( 251) = ( 0.5000000 0.5000000 0.3676471), wk = 0.0038462 k( 252) = ( 0.5000000 0.5000000 0.3823529), wk = 0.0038462 k( 253) = ( 0.5000000 0.5000000 0.3970588), wk = 0.0038462 k( 254) = ( 0.5000000 0.5000000 0.4117647), wk = 0.0038462 k( 255) = ( 0.5000000 0.5000000 0.4264706), wk = 0.0038462 k( 256) = ( 0.5000000 0.5000000 0.4411765), wk = 0.0038462 k( 257) = ( 0.5000000 0.5000000 0.4558823), wk = 0.0038462 k( 258) = ( 0.5000000 0.5000000 0.4705882), wk = 0.0038462 k( 259) = ( 0.5000000 0.5000000 0.4852941), wk = 0.0038462 k( 260) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038462 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038462 k( 2) = ( 0.0000000 0.0147059 0.0000000), wk = 0.0038462 k( 3) = ( 0.0000000 0.0294118 0.0000000), wk = 0.0038462 k( 4) = ( 0.0000000 0.0441177 0.0000000), wk = 0.0038462 k( 5) = ( 0.0000000 0.0588235 0.0000000), wk = 0.0038462 k( 6) = ( 0.0000000 0.0735294 0.0000000), wk = 0.0038462 k( 7) = ( 0.0000000 0.0882353 0.0000000), wk = 0.0038462 k( 8) = ( 0.0000000 0.1029412 0.0000000), wk = 0.0038462 k( 9) = ( 0.0000000 0.1176471 0.0000000), wk = 0.0038462 k( 10) = ( 0.0000000 0.1323529 0.0000000), wk = 0.0038462 k( 11) = ( 0.0000000 0.1470588 0.0000000), wk = 0.0038462 k( 12) = ( 0.0000000 0.1617647 0.0000000), wk = 0.0038462 k( 13) = ( 0.0000000 0.1764706 0.0000000), wk = 0.0038462 k( 14) = ( 0.0000000 0.1911765 0.0000000), wk = 0.0038462 k( 15) = ( 0.0000000 0.2058823 0.0000000), wk = 0.0038462 k( 16) = ( 0.0000000 0.2205882 0.0000000), wk = 0.0038462 k( 17) = ( 0.0000000 0.2352941 0.0000000), wk = 0.0038462 k( 18) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0038462 k( 19) = ( 0.0000000 0.2647059 0.0000000), wk = 0.0038462 k( 20) = ( 0.0000000 0.2794118 0.0000000), wk = 0.0038462 k( 21) = ( 0.0000000 0.2941177 0.0000000), wk = 0.0038462 k( 22) = ( 0.0000000 0.3088235 0.0000000), wk = 0.0038462 k( 23) = ( 0.0000000 0.3235294 0.0000000), wk = 0.0038462 k( 24) = ( 0.0000000 0.3382353 0.0000000), wk = 0.0038462 k( 25) = ( 0.0000000 0.3529412 0.0000000), wk = 0.0038462 k( 26) = ( 0.0000000 0.3676471 0.0000000), wk = 0.0038462 k( 27) = ( 0.0000000 0.3823529 0.0000000), wk = 0.0038462 k( 28) = ( 0.0000000 0.3970588 0.0000000), wk = 0.0038462 k( 29) = ( 0.0000000 0.4117647 0.0000000), wk = 0.0038462 k( 30) = ( 0.0000000 0.4264706 0.0000000), wk = 0.0038462 k( 31) = ( 0.0000000 0.4411765 0.0000000), wk = 0.0038462 k( 32) = ( 0.0000000 0.4558823 0.0000000), wk = 0.0038462 k( 33) = ( 0.0000000 0.4705882 0.0000000), wk = 0.0038462 k( 34) = ( 0.0000000 0.4852941 0.0000000), wk = 0.0038462 k( 35) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038462 k( 36) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038462 k( 37) = ( 0.0147059 0.5000000 0.0000000), wk = 0.0038462 k( 38) = ( 0.0294118 0.5000000 0.0000000), wk = 0.0038462 k( 39) = ( 0.0441177 0.5000000 0.0000000), wk = 0.0038462 k( 40) = ( 0.0588235 0.5000000 0.0000000), wk = 0.0038462 k( 41) = ( 0.0735294 0.5000000 0.0000000), wk = 0.0038462 k( 42) = ( 0.0882353 0.5000000 0.0000000), wk = 0.0038462 k( 43) = ( 0.1029412 0.5000000 0.0000000), wk = 0.0038462 k( 44) = ( 0.1176471 0.5000000 0.0000000), wk = 0.0038462 k( 45) = ( 0.1323529 0.5000000 0.0000000), wk = 0.0038462 k( 46) = ( 0.1470588 0.5000000 0.0000000), wk = 0.0038462 k( 47) = ( 0.1617647 0.5000000 0.0000000), wk = 0.0038462 k( 48) = ( 0.1764706 0.5000000 0.0000000), wk = 0.0038462 k( 49) = ( 0.1911765 0.5000000 0.0000000), wk = 0.0038462 k( 50) = ( 0.2058823 0.5000000 0.0000000), wk = 0.0038462 k( 51) = ( 0.2205882 0.5000000 0.0000000), wk = 0.0038462 k( 52) = ( 0.2352941 0.5000000 0.0000000), wk = 0.0038462 k( 53) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0038462 k( 54) = ( 0.2647059 0.5000000 0.0000000), wk = 0.0038462 k( 55) = ( 0.2794118 0.5000000 0.0000000), wk = 0.0038462 k( 56) = ( 0.2941177 0.5000000 0.0000000), wk = 0.0038462 k( 57) = ( 0.3088235 0.5000000 0.0000000), wk = 0.0038462 k( 58) = ( 0.3235294 0.5000000 0.0000000), wk = 0.0038462 k( 59) = ( 0.3382353 0.5000000 0.0000000), wk = 0.0038462 k( 60) = ( 0.3529412 0.5000000 0.0000000), wk = 0.0038462 k( 61) = ( 0.3676471 0.5000000 0.0000000), wk = 0.0038462 k( 62) = ( 0.3823529 0.5000000 -0.0000000), wk = 0.0038462 k( 63) = ( 0.3970588 0.5000000 0.0000000), wk = 0.0038462 k( 64) = ( 0.4117647 0.5000000 0.0000000), wk = 0.0038462 k( 65) = ( 0.4264706 0.5000000 0.0000000), wk = 0.0038462 k( 66) = ( 0.4411765 0.5000000 -0.0000000), wk = 0.0038462 k( 67) = ( 0.4558823 0.5000000 0.0000000), wk = 0.0038462 k( 68) = ( 0.4705882 0.5000000 0.0000000), wk = 0.0038462 k( 69) = ( 0.4852941 0.5000000 0.0000000), wk = 0.0038462 k( 70) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0038462 k( 71) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0038462 k( 72) = ( 0.4893617 0.4893617 0.0000000), wk = 0.0038462 k( 73) = ( 0.4787234 0.4787234 0.0000000), wk = 0.0038462 k( 74) = ( 0.4680851 0.4680851 0.0000000), wk = 0.0038462 k( 75) = ( 0.4574468 0.4574468 0.0000000), wk = 0.0038462 k( 76) = ( 0.4468085 0.4468085 0.0000000), wk = 0.0038462 k( 77) = ( 0.4361702 0.4361702 0.0000000), wk = 0.0038462 k( 78) = ( 0.4255319 0.4255319 0.0000000), wk = 0.0038462 k( 79) = ( 0.4148936 0.4148936 0.0000000), wk = 0.0038462 k( 80) = ( 0.4042553 0.4042553 0.0000000), wk = 0.0038462 k( 81) = ( 0.3936170 0.3936170 0.0000000), wk = 0.0038462 k( 82) = ( 0.3829787 0.3829787 -0.0000000), wk = 0.0038462 k( 83) = ( 0.3723404 0.3723404 0.0000000), wk = 0.0038462 k( 84) = ( 0.3617021 0.3617021 -0.0000000), wk = 0.0038462 k( 85) = ( 0.3510638 0.3510638 0.0000000), wk = 0.0038462 k( 86) = ( 0.3404255 0.3404255 0.0000000), wk = 0.0038462 k( 87) = ( 0.3297872 0.3297872 0.0000000), wk = 0.0038462 k( 88) = ( 0.3191489 0.3191489 0.0000000), wk = 0.0038462 k( 89) = ( 0.3085106 0.3085106 0.0000000), wk = 0.0038462 k( 90) = ( 0.2978723 0.2978723 0.0000000), wk = 0.0038462 k( 91) = ( 0.2872340 0.2872340 0.0000000), wk = 0.0038462 k( 92) = ( 0.2765957 0.2765957 0.0000000), wk = 0.0038462 k( 93) = ( 0.2659574 0.2659574 0.0000000), wk = 0.0038462 k( 94) = ( 0.2553191 0.2553191 0.0000000), wk = 0.0038462 k( 95) = ( 0.2446809 0.2446809 0.0000000), wk = 0.0038462 k( 96) = ( 0.2340425 0.2340425 0.0000000), wk = 0.0038462 k( 97) = ( 0.2234043 0.2234043 0.0000000), wk = 0.0038462 k( 98) = ( 0.2127660 0.2127660 0.0000000), wk = 0.0038462 k( 99) = ( 0.2021277 0.2021277 0.0000000), wk = 0.0038462 k( 100) = ( 0.1914894 0.1914894 -0.0000000), wk = 0.0038462 k( 101) = ( 0.1808511 0.1808511 0.0000000), wk = 0.0038462 k( 102) = ( 0.1702128 0.1702128 -0.0000000), wk = 0.0038462 k( 103) = ( 0.1595745 0.1595745 0.0000000), wk = 0.0038462 k( 104) = ( 0.1489362 0.1489362 0.0000000), wk = 0.0038462 k( 105) = ( 0.1382979 0.1382979 0.0000000), wk = 0.0038462 k( 106) = ( 0.1276596 0.1276596 0.0000000), wk = 0.0038462 k( 107) = ( 0.1170213 0.1170213 0.0000000), wk = 0.0038462 k( 108) = ( 0.1063830 0.1063830 0.0000000), wk = 0.0038462 k( 109) = ( 0.0957447 0.0957447 -0.0000000), wk = 0.0038462 k( 110) = ( 0.0851064 0.0851064 0.0000000), wk = 0.0038462 k( 111) = ( 0.0744681 0.0744681 0.0000000), wk = 0.0038462 k( 112) = ( 0.0638298 0.0638298 0.0000000), wk = 0.0038462 k( 113) = ( 0.0531915 0.0531915 0.0000000), wk = 0.0038462 k( 114) = ( 0.0425532 0.0425532 0.0000000), wk = 0.0038462 k( 115) = ( 0.0319149 0.0319149 0.0000000), wk = 0.0038462 k( 116) = ( 0.0212766 0.0212766 0.0000000), wk = 0.0038462 k( 117) = ( 0.0106383 0.0106383 0.0000000), wk = 0.0038462 k( 118) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038462 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038462 k( 120) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0038462 k( 121) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0038462 k( 122) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0038462 k( 123) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0038462 k( 124) = ( 0.0431035 0.0431035 0.0431035), wk = 0.0038462 k( 125) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0038462 k( 126) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0038462 k( 127) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0038462 k( 128) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0038462 k( 129) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0038462 k( 130) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0038462 k( 131) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0038462 k( 132) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0038462 k( 133) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0038462 k( 134) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0038462 k( 135) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0038462 k( 136) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0038462 k( 137) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0038462 k( 138) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0038462 k( 139) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0038462 k( 140) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0038462 k( 141) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0038462 k( 142) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0038462 k( 143) = ( 0.2068966 0.2068966 0.2068966), wk = 0.0038462 k( 144) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0038462 k( 145) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0038462 k( 146) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0038462 k( 147) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0038462 k( 148) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0038462 k( 149) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0038462 k( 150) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0038462 k( 151) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0038462 k( 152) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0038462 k( 153) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0038462 k( 154) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0038462 k( 155) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0038462 k( 156) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0038462 k( 157) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0038462 k( 158) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0038462 k( 159) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0038462 k( 160) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0038462 k( 161) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0038462 k( 162) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0038462 k( 163) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0038462 k( 164) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0038462 k( 165) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0038462 k( 166) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0038462 k( 167) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0038462 k( 168) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0038462 k( 169) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0038462 k( 170) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0038462 k( 171) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0038462 k( 172) = ( 0.4568966 0.4568966 0.4568966), wk = 0.0038462 k( 173) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0038462 k( 174) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0038462 k( 175) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0038462 k( 176) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0038462 k( 177) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038462 k( 178) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038462 k( 179) = ( 0.4893617 0.5000000 0.4893617), wk = 0.0038462 k( 180) = ( 0.4787234 0.5000000 0.4787234), wk = 0.0038462 k( 181) = ( 0.4680851 0.5000000 0.4680851), wk = 0.0038462 k( 182) = ( 0.4574468 0.5000000 0.4574468), wk = 0.0038462 k( 183) = ( 0.4468085 0.5000000 0.4468085), wk = 0.0038462 k( 184) = ( 0.4361702 0.5000000 0.4361702), wk = 0.0038462 k( 185) = ( 0.4255319 0.5000000 0.4255319), wk = 0.0038462 k( 186) = ( 0.4148936 0.5000000 0.4148936), wk = 0.0038462 k( 187) = ( 0.4042553 0.5000000 0.4042553), wk = 0.0038462 k( 188) = ( 0.3936170 0.5000000 0.3936170), wk = 0.0038462 k( 189) = ( 0.3829787 0.5000000 0.3829787), wk = 0.0038462 k( 190) = ( 0.3723404 0.5000000 0.3723404), wk = 0.0038462 k( 191) = ( 0.3617021 0.5000000 0.3617021), wk = 0.0038462 k( 192) = ( 0.3510638 0.5000000 0.3510638), wk = 0.0038462 k( 193) = ( 0.3404255 0.5000000 0.3404255), wk = 0.0038462 k( 194) = ( 0.3297872 0.5000000 0.3297872), wk = 0.0038462 k( 195) = ( 0.3191489 0.5000000 0.3191489), wk = 0.0038462 k( 196) = ( 0.3085106 0.5000000 0.3085106), wk = 0.0038462 k( 197) = ( 0.2978723 0.5000000 0.2978723), wk = 0.0038462 k( 198) = ( 0.2872340 0.5000000 0.2872340), wk = 0.0038462 k( 199) = ( 0.2765957 0.5000000 0.2765957), wk = 0.0038462 k( 200) = ( 0.2659574 0.5000000 0.2659574), wk = 0.0038462 k( 201) = ( 0.2553191 0.5000000 0.2553191), wk = 0.0038462 k( 202) = ( 0.2446809 0.5000000 0.2446809), wk = 0.0038462 k( 203) = ( 0.2340425 0.5000000 0.2340425), wk = 0.0038462 k( 204) = ( 0.2234043 0.5000000 0.2234043), wk = 0.0038462 k( 205) = ( 0.2127660 0.5000000 0.2127660), wk = 0.0038462 k( 206) = ( 0.2021277 0.5000000 0.2021277), wk = 0.0038462 k( 207) = ( 0.1914894 0.5000000 0.1914894), wk = 0.0038462 k( 208) = ( 0.1808511 0.5000000 0.1808511), wk = 0.0038462 k( 209) = ( 0.1702128 0.5000000 0.1702128), wk = 0.0038462 k( 210) = ( 0.1595745 0.5000000 0.1595745), wk = 0.0038462 k( 211) = ( 0.1489362 0.5000000 0.1489362), wk = 0.0038462 k( 212) = ( 0.1382979 0.5000000 0.1382979), wk = 0.0038462 k( 213) = ( 0.1276596 0.5000000 0.1276596), wk = 0.0038462 k( 214) = ( 0.1170213 0.5000000 0.1170213), wk = 0.0038462 k( 215) = ( 0.1063830 0.5000000 0.1063830), wk = 0.0038462 k( 216) = ( 0.0957447 0.5000000 0.0957447), wk = 0.0038462 k( 217) = ( 0.0851064 0.5000000 0.0851064), wk = 0.0038462 k( 218) = ( 0.0744681 0.5000000 0.0744681), wk = 0.0038462 k( 219) = ( 0.0638298 0.5000000 0.0638298), wk = 0.0038462 k( 220) = ( 0.0531915 0.5000000 0.0531915), wk = 0.0038462 k( 221) = ( 0.0425532 0.5000000 0.0425532), wk = 0.0038462 k( 222) = ( 0.0319149 0.5000000 0.0319149), wk = 0.0038462 k( 223) = ( 0.0212766 0.5000000 0.0212766), wk = 0.0038462 k( 224) = ( 0.0106383 0.5000000 0.0106383), wk = 0.0038462 k( 225) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038462 k( 226) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0038462 k( 227) = ( 0.5000000 0.5000000 0.0147059), wk = 0.0038462 k( 228) = ( 0.5000000 0.5000000 0.0294118), wk = 0.0038462 k( 229) = ( 0.5000000 0.5000000 0.0441177), wk = 0.0038462 k( 230) = ( 0.5000000 0.5000000 0.0588235), wk = 0.0038462 k( 231) = ( 0.5000000 0.5000000 0.0735294), wk = 0.0038462 k( 232) = ( 0.5000000 0.5000000 0.0882353), wk = 0.0038462 k( 233) = ( 0.5000000 0.5000000 0.1029412), wk = 0.0038462 k( 234) = ( 0.5000000 0.5000000 0.1176471), wk = 0.0038462 k( 235) = ( 0.5000000 0.5000000 0.1323529), wk = 0.0038462 k( 236) = ( 0.5000000 0.5000000 0.1470588), wk = 0.0038462 k( 237) = ( 0.5000000 0.5000000 0.1617647), wk = 0.0038462 k( 238) = ( 0.5000000 0.5000000 0.1764706), wk = 0.0038462 k( 239) = ( 0.5000000 0.5000000 0.1911765), wk = 0.0038462 k( 240) = ( 0.5000000 0.5000000 0.2058823), wk = 0.0038462 k( 241) = ( 0.5000000 0.5000000 0.2205882), wk = 0.0038462 k( 242) = ( 0.5000000 0.5000000 0.2352941), wk = 0.0038462 k( 243) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0038462 k( 244) = ( 0.5000000 0.5000000 0.2647059), wk = 0.0038462 k( 245) = ( 0.5000000 0.5000000 0.2794118), wk = 0.0038462 k( 246) = ( 0.5000000 0.5000000 0.2941177), wk = 0.0038462 k( 247) = ( 0.5000000 0.5000000 0.3088235), wk = 0.0038462 k( 248) = ( 0.5000000 0.5000000 0.3235294), wk = 0.0038462 k( 249) = ( 0.5000000 0.5000000 0.3382353), wk = 0.0038462 k( 250) = ( 0.5000000 0.5000000 0.3529412), wk = 0.0038462 k( 251) = ( 0.5000000 0.5000000 0.3676471), wk = 0.0038462 k( 252) = ( 0.5000000 0.5000000 0.3823529), wk = 0.0038462 k( 253) = ( 0.5000000 0.5000000 0.3970588), wk = 0.0038462 k( 254) = ( 0.5000000 0.5000000 0.4117647), wk = 0.0038462 k( 255) = ( 0.5000000 0.5000000 0.4264706), wk = 0.0038462 k( 256) = ( 0.5000000 0.5000000 0.4411765), wk = 0.0038462 k( 257) = ( 0.5000000 0.5000000 0.4558823), wk = 0.0038462 k( 258) = ( 0.5000000 0.5000000 0.4705882), wk = 0.0038462 k( 259) = ( 0.5000000 0.5000000 0.4852941), wk = 0.0038462 k( 260) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038462 Dense grid: 69983 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 506, 48) NL pseudopotentials 0.53 Mb ( 253, 138) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1945) G-vector shells 0.00 Mb ( 435) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 506, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 138, 2, 48) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CsSrF3.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.5 secs Computing kpt #: 2 total cpu time spent up to now is 4.4 secs Computing kpt #: 3 total cpu time spent up to now is 5.4 secs Computing kpt #: 4 total cpu time spent up to now is 6.5 secs Computing kpt #: 5 total cpu time spent up to now is 7.2 secs Computing kpt #: 6 total cpu time spent up to now is 8.1 secs Computing kpt #: 7 total cpu time spent up to now is 8.9 secs Computing kpt #: 8 total cpu time spent up to now is 9.8 secs Computing kpt #: 9 total cpu time spent up to now is 10.5 secs Computing kpt #: 10 total cpu time spent up to now is 11.3 secs Computing kpt #: 11 total cpu time spent up to now is 12.1 secs Computing kpt #: 12 total cpu time spent up to now is 12.8 secs Computing kpt #: 13 total cpu time spent up to now is 13.6 secs Computing kpt #: 14 total cpu time spent up to now is 14.4 secs Computing kpt #: 15 total cpu time spent up to now is 15.1 secs Computing kpt #: 16 total cpu time spent up to now is 15.9 secs Computing kpt #: 17 total cpu time spent up to now is 16.6 secs Computing kpt #: 18 total cpu time spent up to now is 17.4 secs Computing kpt #: 19 total cpu time spent up to now is 18.2 secs Computing kpt #: 20 total cpu time spent up to now is 18.9 secs Computing kpt #: 21 total cpu time spent up to now is 19.7 secs Computing kpt #: 22 total cpu time spent up to now is 20.5 secs Computing kpt #: 23 total cpu time spent up to now is 21.2 secs Computing kpt #: 24 total cpu time spent up to now is 22.0 secs Computing kpt #: 25 total cpu time spent up to now is 22.8 secs Computing kpt #: 26 total cpu time spent up to now is 23.6 secs Computing kpt #: 27 total cpu time spent up to now is 24.3 secs Computing kpt #: 28 total cpu time spent up to now is 25.1 secs Computing kpt #: 29 total cpu time spent up to now is 25.9 secs Computing kpt #: 30 total cpu time spent up to now is 26.8 secs Computing kpt #: 31 total cpu time spent up to now is 27.6 secs Computing kpt #: 32 total cpu time spent up to now is 28.5 secs Computing kpt #: 33 total cpu time spent up to now is 29.3 secs Computing kpt #: 34 total cpu time spent up to now is 30.2 secs Computing kpt #: 35 total cpu time spent up to now is 31.0 secs Computing kpt #: 36 total cpu time spent up to now is 31.9 secs Computing kpt #: 37 total cpu time spent up to now is 32.7 secs Computing kpt #: 38 total cpu time spent up to now is 33.5 secs Computing kpt #: 39 total cpu time spent up to now is 34.3 secs Computing kpt #: 40 total cpu time spent up to now is 35.1 secs Computing kpt #: 41 total cpu time spent up to now is 35.8 secs Computing kpt #: 42 total cpu time spent up to now is 36.6 secs Computing kpt #: 43 total cpu time spent up to now is 37.3 secs Computing kpt #: 44 total cpu time spent up to now is 38.1 secs Computing kpt #: 45 total cpu time spent up to now is 38.8 secs Computing kpt #: 46 total cpu time spent up to now is 39.6 secs Computing kpt #: 47 total cpu time spent up to now is 40.3 secs Computing kpt #: 48 total cpu time spent up to now is 41.0 secs Computing kpt #: 49 total cpu time spent up to now is 41.8 secs Computing kpt #: 50 total cpu time spent up to now is 42.5 secs Computing kpt #: 51 total cpu time spent up to now is 43.3 secs Computing kpt #: 52 total cpu time spent up to now is 44.0 secs Computing kpt #: 53 total cpu time spent up to now is 44.8 secs Computing kpt #: 54 total cpu time spent up to now is 45.5 secs Computing kpt #: 55 total cpu time spent up to now is 46.2 secs Computing kpt #: 56 total cpu time spent up to now is 46.8 secs Computing kpt #: 57 total cpu time spent up to now is 47.4 secs Computing kpt #: 58 total cpu time spent up to now is 48.0 secs Computing kpt #: 59 total cpu time spent up to now is 48.6 secs Computing kpt #: 60 total cpu time spent up to now is 49.2 secs Computing kpt #: 61 total cpu time spent up to now is 49.7 secs Computing kpt #: 62 total cpu time spent up to now is 50.3 secs Computing kpt #: 63 total cpu time spent up to now is 50.9 secs Computing kpt #: 64 total cpu time spent up to now is 51.5 secs Computing kpt #: 65 total cpu time spent up to now is 52.0 secs Computing kpt #: 66 total cpu time spent up to now is 52.6 secs Computing kpt #: 67 total cpu time spent up to now is 53.2 secs Computing kpt #: 68 total cpu time spent up to now is 53.8 secs Computing kpt #: 69 total cpu time spent up to now is 54.3 secs Computing kpt #: 70 total cpu time spent up to now is 54.9 secs Computing kpt #: 71 total cpu time spent up to now is 55.4 secs Computing kpt #: 72 total cpu time spent up to now is 56.0 secs Computing kpt #: 73 total cpu time spent up to now is 56.5 secs Computing kpt #: 74 total cpu time spent up to now is 57.1 secs Computing kpt #: 75 total cpu time spent up to now is 57.7 secs Computing kpt #: 76 total cpu time spent up to now is 58.3 secs Computing kpt #: 77 total cpu time spent up to now is 58.8 secs Computing kpt #: 78 total cpu time spent up to now is 59.4 secs Computing kpt #: 79 total cpu time spent up to now is 60.0 secs Computing kpt #: 80 total cpu time spent up to now is 60.6 secs Computing kpt #: 81 total cpu time spent up to now is 61.1 secs Computing kpt #: 82 total cpu time spent up to now is 61.7 secs Computing kpt #: 83 total cpu time spent up to now is 62.3 secs Computing kpt #: 84 total cpu time spent up to now is 63.0 secs Computing kpt #: 85 total cpu time spent up to now is 63.6 secs Computing kpt #: 86 total cpu time spent up to now is 64.3 secs Computing kpt #: 87 total cpu time spent up to now is 65.1 secs Computing kpt #: 88 total cpu time spent up to now is 65.7 secs Computing kpt #: 89 total cpu time spent up to now is 66.4 secs Computing kpt #: 90 total cpu time spent up to now is 67.0 secs Computing kpt #: 91 total cpu time spent up to now is 67.6 secs Computing kpt #: 92 total cpu time spent up to now is 68.2 secs Computing kpt #: 93 total cpu time spent up to now is 68.8 secs Computing kpt #: 94 total cpu time spent up to now is 69.5 secs Computing kpt #: 95 total cpu time spent up to now is 70.1 secs Computing kpt #: 96 total cpu time spent up to now is 70.9 secs Computing kpt #: 97 total cpu time spent up to now is 71.6 secs Computing kpt #: 98 total cpu time spent up to now is 72.4 secs Computing kpt #: 99 total cpu time spent up to now is 73.1 secs Computing kpt #: 100 total cpu time spent up to now is 73.8 secs Computing kpt #: 101 total cpu time spent up to now is 74.6 secs Computing kpt #: 102 total cpu time spent up to now is 75.3 secs Computing kpt #: 103 total cpu time spent up to now is 76.1 secs Computing kpt #: 104 total cpu time spent up to now is 76.9 secs Computing kpt #: 105 total cpu time spent up to now is 77.6 secs Computing kpt #: 106 total cpu time spent up to now is 78.4 secs Computing kpt #: 107 total cpu time spent up to now is 79.1 secs Computing kpt #: 108 total cpu time spent up to now is 79.9 secs Computing kpt #: 109 total cpu time spent up to now is 80.6 secs Computing kpt #: 110 total cpu time spent up to now is 81.4 secs Computing kpt #: 111 total cpu time spent up to now is 82.1 secs Computing kpt #: 112 total cpu time spent up to now is 82.9 secs Computing kpt #: 113 total cpu time spent up to now is 83.7 secs Computing kpt #: 114 total cpu time spent up to now is 84.5 secs Computing kpt #: 115 total cpu time spent up to now is 85.7 secs Computing kpt #: 116 total cpu time spent up to now is 87.3 secs Computing kpt #: 117 total cpu time spent up to now is 88.1 secs Computing kpt #: 118 total cpu time spent up to now is 88.9 secs Computing kpt #: 119 total cpu time spent up to now is 89.6 secs Computing kpt #: 120 total cpu time spent up to now is 90.4 secs Computing kpt #: 121 total cpu time spent up to now is 91.4 secs Computing kpt #: 122 total cpu time spent up to now is 92.2 secs Computing kpt #: 123 total cpu time spent up to now is 93.0 secs Computing kpt #: 124 total cpu time spent up to now is 93.7 secs Computing kpt #: 125 total cpu time spent up to now is 94.5 secs Computing kpt #: 126 total cpu time spent up to now is 95.3 secs Computing kpt #: 127 total cpu time spent up to now is 96.0 secs Computing kpt #: 128 total cpu time spent up to now is 96.8 secs Computing kpt #: 129 total cpu time spent up to now is 97.5 secs Computing kpt #: 130 total cpu time spent up to now is 98.3 secs Computing kpt #: 131 total cpu time spent up to now is 99.1 secs Computing kpt #: 132 total cpu time spent up to now is 99.8 secs Computing kpt #: 133 total cpu time spent up to now is 100.6 secs Computing kpt #: 134 total cpu time spent up to now is 101.3 secs Computing kpt #: 135 total cpu time spent up to now is 102.1 secs Computing kpt #: 136 total cpu time spent up to now is 102.9 secs Computing kpt #: 137 total cpu time spent up to now is 103.6 secs Computing kpt #: 138 total cpu time spent up to now is 104.4 secs Computing kpt #: 139 total cpu time spent up to now is 105.1 secs Computing kpt #: 140 total cpu time spent up to now is 105.9 secs Computing kpt #: 141 total cpu time spent up to now is 106.7 secs Computing kpt #: 142 total cpu time spent up to now is 107.5 secs Computing kpt #: 143 total cpu time spent up to now is 108.2 secs Computing kpt #: 144 total cpu time spent up to now is 109.0 secs Computing kpt #: 145 total cpu time spent up to now is 109.8 secs Computing kpt #: 146 total cpu time spent up to now is 110.5 secs Computing kpt #: 147 total cpu time spent up to now is 111.3 secs Computing kpt #: 148 total cpu time spent up to now is 112.1 secs Computing kpt #: 149 total cpu time spent up to now is 112.8 secs Computing kpt #: 150 total cpu time spent up to now is 113.6 secs Computing kpt #: 151 total cpu time spent up to now is 114.3 secs Computing kpt #: 152 total cpu time spent up to now is 115.1 secs Computing kpt #: 153 total cpu time spent up to now is 115.7 secs Computing kpt #: 154 total cpu time spent up to now is 116.3 secs Computing kpt #: 155 total cpu time spent up to now is 116.9 secs Computing kpt #: 156 total cpu time spent up to now is 117.6 secs Computing kpt #: 157 total cpu time spent up to now is 118.2 secs Computing kpt #: 158 total cpu time spent up to now is 118.8 secs Computing kpt #: 159 total cpu time spent up to now is 119.4 secs Computing kpt #: 160 total cpu time spent up to now is 120.1 secs Computing kpt #: 161 total cpu time spent up to now is 120.7 secs Computing kpt #: 162 total cpu time spent up to now is 121.3 secs Computing kpt #: 163 total cpu time spent up to now is 121.9 secs Computing kpt #: 164 total cpu time spent up to now is 122.6 secs Computing kpt #: 165 total cpu time spent up to now is 123.3 secs Computing kpt #: 166 total cpu time spent up to now is 124.1 secs Computing kpt #: 167 total cpu time spent up to now is 124.8 secs Computing kpt #: 168 total cpu time spent up to now is 125.5 secs Computing kpt #: 169 total cpu time spent up to now is 126.2 secs Computing kpt #: 170 total cpu time spent up to now is 127.0 secs Computing kpt #: 171 total cpu time spent up to now is 127.7 secs Computing kpt #: 172 total cpu time spent up to now is 128.5 secs Computing kpt #: 173 total cpu time spent up to now is 129.2 secs Computing kpt #: 174 total cpu time spent up to now is 129.9 secs Computing kpt #: 175 total cpu time spent up to now is 130.6 secs Computing kpt #: 176 total cpu time spent up to now is 131.3 secs Computing kpt #: 177 total cpu time spent up to now is 132.0 secs Computing kpt #: 178 total cpu time spent up to now is 132.7 secs Computing kpt #: 179 total cpu time spent up to now is 133.4 secs Computing kpt #: 180 total cpu time spent up to now is 134.1 secs Computing kpt #: 181 total cpu time spent up to now is 134.8 secs Computing kpt #: 182 total cpu time spent up to now is 135.5 secs Computing kpt #: 183 total cpu time spent up to now is 136.3 secs Computing kpt #: 184 total cpu time spent up to now is 137.0 secs Computing kpt #: 185 total cpu time spent up to now is 137.7 secs Computing kpt #: 186 total cpu time spent up to now is 138.5 secs Computing kpt #: 187 total cpu time spent up to now is 139.2 secs Computing kpt #: 188 total cpu time spent up to now is 139.9 secs Computing kpt #: 189 total cpu time spent up to now is 140.6 secs Computing kpt #: 190 total cpu time spent up to now is 141.3 secs Computing kpt #: 191 total cpu time spent up to now is 141.9 secs Computing kpt #: 192 total cpu time spent up to now is 142.6 secs Computing kpt #: 193 total cpu time spent up to now is 143.3 secs Computing kpt #: 194 total cpu time spent up to now is 143.9 secs Computing kpt #: 195 total cpu time spent up to now is 144.5 secs Computing kpt #: 196 total cpu time spent up to now is 145.1 secs Computing kpt #: 197 total cpu time spent up to now is 145.7 secs Computing kpt #: 198 total cpu time spent up to now is 146.3 secs Computing kpt #: 199 total cpu time spent up to now is 146.9 secs Computing kpt #: 200 total cpu time spent up to now is 147.5 secs Computing kpt #: 201 total cpu time spent up to now is 148.2 secs Computing kpt #: 202 total cpu time spent up to now is 148.8 secs Computing kpt #: 203 total cpu time spent up to now is 149.4 secs Computing kpt #: 204 total cpu time spent up to now is 150.1 secs Computing kpt #: 205 total cpu time spent up to now is 150.8 secs Computing kpt #: 206 total cpu time spent up to now is 151.6 secs Computing kpt #: 207 total cpu time spent up to now is 152.3 secs Computing kpt #: 208 total cpu time spent up to now is 153.1 secs Computing kpt #: 209 total cpu time spent up to now is 153.8 secs Computing kpt #: 210 total cpu time spent up to now is 154.6 secs Computing kpt #: 211 total cpu time spent up to now is 155.4 secs Computing kpt #: 212 total cpu time spent up to now is 156.1 secs Computing kpt #: 213 total cpu time spent up to now is 156.9 secs Computing kpt #: 214 total cpu time spent up to now is 157.7 secs Computing kpt #: 215 total cpu time spent up to now is 158.5 secs Computing kpt #: 216 total cpu time spent up to now is 159.2 secs Computing kpt #: 217 total cpu time spent up to now is 160.0 secs Computing kpt #: 218 total cpu time spent up to now is 160.8 secs Computing kpt #: 219 total cpu time spent up to now is 161.6 secs Computing kpt #: 220 total cpu time spent up to now is 162.4 secs Computing kpt #: 221 total cpu time spent up to now is 163.2 secs Computing kpt #: 222 total cpu time spent up to now is 164.0 secs Computing kpt #: 223 total cpu time spent up to now is 164.8 secs Computing kpt #: 224 total cpu time spent up to now is 165.6 secs Computing kpt #: 225 total cpu time spent up to now is 166.5 secs Computing kpt #: 226 total cpu time spent up to now is 167.0 secs Computing kpt #: 227 total cpu time spent up to now is 167.6 secs Computing kpt #: 228 total cpu time spent up to now is 168.2 secs Computing kpt #: 229 total cpu time spent up to now is 168.7 secs Computing kpt #: 230 total cpu time spent up to now is 169.3 secs Computing kpt #: 231 total cpu time spent up to now is 169.9 secs Computing kpt #: 232 total cpu time spent up to now is 170.4 secs Computing kpt #: 233 total cpu time spent up to now is 171.0 secs Computing kpt #: 234 total cpu time spent up to now is 171.6 secs Computing kpt #: 235 total cpu time spent up to now is 172.1 secs Computing kpt #: 236 total cpu time spent up to now is 172.7 secs Computing kpt #: 237 total cpu time spent up to now is 173.3 secs Computing kpt #: 238 total cpu time spent up to now is 173.9 secs Computing kpt #: 239 total cpu time spent up to now is 174.4 secs Computing kpt #: 240 total cpu time spent up to now is 175.0 secs Computing kpt #: 241 total cpu time spent up to now is 175.6 secs Computing kpt #: 242 total cpu time spent up to now is 176.2 secs Computing kpt #: 243 total cpu time spent up to now is 176.7 secs Computing kpt #: 244 total cpu time spent up to now is 177.3 secs Computing kpt #: 245 total cpu time spent up to now is 177.9 secs Computing kpt #: 246 total cpu time spent up to now is 178.5 secs Computing kpt #: 247 total cpu time spent up to now is 179.1 secs Computing kpt #: 248 total cpu time spent up to now is 179.7 secs Computing kpt #: 249 total cpu time spent up to now is 180.3 secs Computing kpt #: 250 total cpu time spent up to now is 180.9 secs Computing kpt #: 251 total cpu time spent up to now is 181.6 secs Computing kpt #: 252 total cpu time spent up to now is 182.2 secs Computing kpt #: 253 total cpu time spent up to now is 182.9 secs Computing kpt #: 254 total cpu time spent up to now is 183.7 secs Computing kpt #: 255 total cpu time spent up to now is 184.4 secs Computing kpt #: 256 total cpu time spent up to now is 185.1 secs Computing kpt #: 257 total cpu time spent up to now is 185.8 secs Computing kpt #: 258 total cpu time spent up to now is 186.5 secs Computing kpt #: 259 total cpu time spent up to now is 187.2 secs Computing kpt #: 260 total cpu time spent up to now is 187.9 secs ethr = 2.50E-08, avg # of iterations = 22.8 total cpu time spent up to now is 187.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8733 PWs) bands (ev): -27.3556 -27.3556 -16.5478 -16.5478 -16.5330 -16.5330 -16.5330 -16.5330 -14.2180 -14.2180 -10.3787 -10.3787 -9.3015 -9.3015 -9.3015 -9.3015 -2.9839 -2.9839 -1.5604 -1.5604 -1.5604 -1.5604 2.0506 2.0506 2.0506 2.0506 2.0733 2.0733 2.0823 2.0823 2.2261 2.2261 2.2261 2.2261 2.3306 2.3306 2.4479 2.4479 2.4479 2.4479 8.9790 8.9790 10.0297 10.0297 10.0297 10.0297 11.0519 11.0519 k = 0.0000 0.0147-0.0000 ( 8733 PWs) bands (ev): -27.3556 -27.3556 -16.5479 -16.5479 -16.5332 -16.5332 -16.5330 -16.5330 -14.2180 -14.2180 -10.3783 -10.3783 -9.3015 -9.3015 -9.3007 -9.3007 -2.9839 -2.9839 -1.5605 -1.5605 -1.5602 -1.5602 2.0503 2.0503 2.0503 2.0503 2.0729 2.0729 2.0820 2.0820 2.2254 2.2254 2.2258 2.2258 2.3297 2.3297 2.4461 2.4461 2.4479 2.4479 8.9822 8.9822 10.0312 10.0312 10.0323 10.0323 11.0532 11.0536 k = 0.0000 0.0294-0.0000 ( 8725 PWs) bands (ev): -27.3556 -27.3556 -16.5483 -16.5483 -16.5340 -16.5340 -16.5329 -16.5329 -14.2182 -14.2182 -10.3771 -10.3771 -9.3014 -9.3014 -9.2981 -9.2981 -2.9839 -2.9839 -1.5608 -1.5608 -1.5598 -1.5598 2.0495 2.0495 2.0495 2.0495 2.0718 2.0718 2.0812 2.0812 2.2232 2.2232 2.2247 2.2247 2.3270 2.3270 2.4408 2.4408 2.4478 2.4478 8.9916 8.9916 10.0355 10.0355 10.0401 10.0401 11.0571 11.0574 k = 0.0000 0.0441-0.0000 ( 8737 PWs) bands (ev): -27.3554 -27.3554 -16.5491 -16.5491 -16.5352 -16.5352 -16.5329 -16.5329 -14.2183 -14.2183 -10.3751 -10.3751 -9.3013 -9.3013 -9.2938 -9.2938 -2.9840 -2.9840 -1.5614 -1.5614 -1.5592 -1.5592 2.0480 2.0480 2.0481 2.0481 2.0698 2.0698 2.0798 2.0798 2.2195 2.2195 2.2230 2.2230 2.3220 2.3220 2.4326 2.4326 2.4476 2.4476 9.0072 9.0072 10.0427 10.0427 10.0530 10.0530 11.0634 11.0636 k = 0.0000 0.0588-0.0000 ( 8737 PWs) bands (ev): -27.3553 -27.3553 -16.5505 -16.5505 -16.5365 -16.5365 -16.5329 -16.5329 -14.2186 -14.2186 -10.3723 -10.3723 -9.3011 -9.3011 -9.2879 -9.2879 -2.9842 -2.9842 -1.5622 -1.5622 -1.5582 -1.5582 2.0460 2.0460 2.0461 2.0461 2.0671 2.0671 2.0779 2.0779 2.2144 2.2144 2.2206 2.2206 2.3139 2.3139 2.4224 2.4224 2.4474 2.4474 9.0289 9.0289 10.0526 10.0526 10.0712 10.0712 11.0721 11.0721 k = 0.0000 0.0735-0.0000 ( 8737 PWs) bands (ev): -27.3551 -27.3551 -16.5528 -16.5528 -16.5376 -16.5376 -16.5329 -16.5329 -14.2189 -14.2189 -10.3688 -10.3688 -9.3009 -9.3009 -9.2803 -9.2803 -2.9844 -2.9844 -1.5632 -1.5632 -1.5571 -1.5571 2.0434 2.0434 2.0436 2.0436 2.0636 2.0636 2.0755 2.0755 2.2079 2.2079 2.2175 2.2175 2.3019 2.3019 2.4116 2.4116 2.4471 2.4471 9.0564 9.0564 10.0654 10.0654 10.0944 10.0944 11.0831 11.0831 k = 0.0000 0.0882-0.0000 ( 8749 PWs) bands (ev): -27.3548 -27.3548 -16.5562 -16.5562 -16.5383 -16.5383 -16.5329 -16.5329 -14.2193 -14.2193 -10.3647 -10.3647 -9.3006 -9.3006 -9.2711 -9.2711 -2.9846 -2.9846 -1.5645 -1.5645 -1.5556 -1.5556 2.0401 2.0401 2.0407 2.0407 2.0595 2.0595 2.0726 2.0726 2.1998 2.1998 2.2138 2.2138 2.2849 2.2849 2.4014 2.4014 2.4468 2.4468 9.0895 9.0895 10.0808 10.0808 10.1228 10.1228 11.0962 11.0962 k = 0.0000 0.1029-0.0000 ( 8733 PWs) bands (ev): -27.3545 -27.3545 -16.5607 -16.5607 -16.5387 -16.5387 -16.5328 -16.5328 -14.2198 -14.2198 -10.3599 -10.3599 -9.3003 -9.3003 -9.2603 -9.2603 -2.9849 -2.9849 -1.5659 -1.5659 -1.5540 -1.5540 2.0359 2.0359 2.0372 2.0372 2.0547 2.0547 2.0693 2.0693 2.1899 2.1899 2.2095 2.2095 2.2630 2.2630 2.3929 2.3929 2.4464 2.4464 9.1280 9.1280 10.0989 10.0989 10.1563 10.1563 11.1113 11.1113 k = 0.0000 0.1176-0.0000 ( 8733 PWs) bands (ev): -27.3542 -27.3542 -16.5661 -16.5661 -16.5387 -16.5387 -16.5328 -16.5328 -14.2203 -14.2203 -10.3547 -10.3547 -9.2999 -9.2999 -9.2479 -9.2479 -2.9853 -2.9853 -1.5675 -1.5675 -1.5521 -1.5521 2.0307 2.0307 2.0333 2.0333 2.0494 2.0494 2.0655 2.0655 2.1776 2.1776 2.2046 2.2046 2.2371 2.2371 2.3861 2.3861 2.4460 2.4460 9.1713 9.1713 10.1194 10.1194 10.1949 10.1949 11.1285 11.1285 k = 0.0000 0.1324-0.0000 ( 8729 PWs) bands (ev): -27.3539 -27.3539 -16.5722 -16.5722 -16.5385 -16.5385 -16.5327 -16.5327 -14.2209 -14.2209 -10.3490 -10.3490 -9.2995 -9.2995 -9.2341 -9.2341 -2.9856 -2.9856 -1.5693 -1.5693 -1.5500 -1.5500 2.0239 2.0239 2.0289 2.0289 2.0436 2.0436 2.0614 2.0614 2.1611 2.1611 2.1992 2.1992 2.2102 2.2102 2.3809 2.3809 2.4456 2.4456 9.2193 9.2193 10.1424 10.1424 10.2385 10.2385 11.1476 11.1476 k = 0.0000 0.1471-0.0000 ( 8717 PWs) bands (ev): -27.3535 -27.3535 -16.5791 -16.5791 -16.5381 -16.5381 -16.5327 -16.5327 -14.2215 -14.2215 -10.3429 -10.3429 -9.2990 -9.2990 -9.2189 -9.2189 -2.9860 -2.9860 -1.5712 -1.5712 -1.5478 -1.5478 2.0148 2.0148 2.0242 2.0242 2.0376 2.0376 2.0569 2.0569 2.1378 2.1378 2.1866 2.1866 2.1933 2.1933 2.3768 2.3768 2.4451 2.4451 9.2714 9.2714 10.1676 10.1676 10.2871 10.2871 11.1686 11.1686 k = 0.0000 0.1618-0.0000 ( 8725 PWs) bands (ev): -27.3531 -27.3531 -16.5865 -16.5865 -16.5376 -16.5376 -16.5326 -16.5326 -14.2222 -14.2222 -10.3365 -10.3365 -9.2985 -9.2985 -9.2023 -9.2023 -2.9865 -2.9865 -1.5732 -1.5732 -1.5453 -1.5453 2.0017 2.0017 2.0191 2.0191 2.0316 2.0316 2.0521 2.0521 2.1081 2.1081 2.1682 2.1682 2.1870 2.1870 2.3735 2.3735 2.4446 2.4446 9.3272 9.3272 10.1949 10.1949 10.3406 10.3406 11.1916 11.1916 k = 0.0000 0.1765-0.0000 ( 8725 PWs) bands (ev): -27.3526 -27.3526 -16.5944 -16.5944 -16.5370 -16.5370 -16.5326 -16.5326 -14.2229 -14.2229 -10.3300 -10.3300 -9.2980 -9.2980 -9.1846 -9.1846 -2.9870 -2.9870 -1.5754 -1.5754 -1.5427 -1.5427 1.9819 1.9819 2.0138 2.0138 2.0254 2.0254 2.0471 2.0471 2.0778 2.0778 2.1529 2.1529 2.1803 2.1803 2.3708 2.3708 2.4441 2.4441 9.3862 9.3862 10.2241 10.2241 10.3991 10.3991 11.2166 11.2166 k = 0.0000 0.1912-0.0000 ( 8717 PWs) bands (ev): -27.3522 -27.3522 -16.6026 -16.6026 -16.5363 -16.5363 -16.5325 -16.5325 -14.2237 -14.2237 -10.3233 -10.3233 -9.2975 -9.2975 -9.1657 -9.1657 -2.9875 -2.9875 -1.5777 -1.5777 -1.5400 -1.5400 1.9524 1.9524 2.0081 2.0081 2.0190 2.0190 2.0418 2.0418 2.0526 2.0526 2.1390 2.1390 2.1733 2.1733 2.3685 2.3685 2.4436 2.4436 9.4479 9.4479 10.2551 10.2551 10.4624 10.4624 11.2434 11.2434 k = 0.0000 0.2059-0.0000 ( 8717 PWs) bands (ev): -27.3517 -27.3517 -16.6112 -16.6112 -16.5355 -16.5355 -16.5325 -16.5325 -14.2245 -14.2245 -10.3165 -10.3165 -9.2969 -9.2969 -9.1460 -9.1460 -2.9881 -2.9881 -1.5800 -1.5800 -1.5372 -1.5372 1.9133 1.9133 2.0023 2.0023 2.0122 2.0122 2.0342 2.0342 2.0365 2.0365 2.1257 2.1257 2.1659 2.1659 2.3665 2.3665 2.4432 2.4432 9.5117 9.5117 10.2877 10.2877 10.5303 10.5303 11.2721 11.2721 k = 0.0000 0.2206-0.0000 ( 8717 PWs) bands (ev): -27.3512 -27.3512 -16.6199 -16.6199 -16.5348 -16.5348 -16.5324 -16.5324 -14.2253 -14.2253 -10.3098 -10.3098 -9.2964 -9.2964 -9.1253 -9.1253 -2.9887 -2.9887 -1.5824 -1.5824 -1.5343 -1.5343 1.8676 1.8676 1.9963 1.9963 2.0047 2.0047 2.0208 2.0208 2.0310 2.0310 2.1128 2.1128 2.1584 2.1584 2.3648 2.3648 2.4427 2.4427 9.5771 9.5771 10.3216 10.3216 10.6028 10.6028 11.3027 11.3027 k = 0.0000 0.2353-0.0000 ( 8734 PWs) bands (ev): -27.3507 -27.3507 -16.6288 -16.6288 -16.5340 -16.5340 -16.5323 -16.5323 -14.2261 -14.2261 -10.3032 -10.3032 -9.2958 -9.2958 -9.1041 -9.1041 -2.9893 -2.9893 -1.5848 -1.5848 -1.5314 -1.5314 1.8182 1.8182 1.9902 1.9902 1.9960 1.9960 2.0108 2.0108 2.0254 2.0254 2.1003 2.1003 2.1507 2.1507 2.3632 2.3632 2.4422 2.4422 9.6435 9.6435 10.3566 10.3566 10.6797 10.6797 11.3352 11.3352 k = 0.0000 0.2500-0.0000 ( 8746 PWs) bands (ev): -27.3502 -27.3502 -16.6377 -16.6377 -16.5331 -16.5331 -16.5323 -16.5323 -14.2269 -14.2269 -10.2967 -10.2967 -9.2952 -9.2952 -9.0824 -9.0824 -2.9899 -2.9899 -1.5873 -1.5873 -1.5284 -1.5284 1.7670 1.7670 1.9840 1.9840 1.9865 1.9865 2.0028 2.0028 2.0199 2.0199 2.0881 2.0881 2.1429 2.1429 2.3618 2.3618 2.4418 2.4418 9.7105 9.7105 10.3925 10.3925 10.7605 10.7605 11.3694 11.3694 k = 0.0000 0.2647-0.0000 ( 8734 PWs) bands (ev): -27.3497 -27.3497 -16.6466 -16.6466 -16.5323 -16.5323 -16.5322 -16.5322 -14.2277 -14.2277 -10.2904 -10.2904 -9.2946 -9.2946 -9.0603 -9.0603 -2.9906 -2.9906 -1.5897 -1.5897 -1.5254 -1.5254 1.7151 1.7151 1.9765 1.9765 1.9778 1.9778 1.9959 1.9959 2.0144 2.0144 2.0763 2.0763 2.1350 2.1350 2.3606 2.3606 2.4413 2.4413 9.7774 9.7774 10.4289 10.4289 10.8450 10.8450 11.4054 11.4054 k = 0.0000 0.2794-0.0000 ( 8718 PWs) bands (ev): -27.3492 -27.3492 -16.6554 -16.6554 -16.5322 -16.5322 -16.5315 -16.5315 -14.2286 -14.2286 -10.2844 -10.2844 -9.2941 -9.2941 -9.0382 -9.0382 -2.9913 -2.9913 -1.5921 -1.5921 -1.5224 -1.5224 1.6632 1.6632 1.9664 1.9664 1.9718 1.9718 1.9895 1.9895 2.0090 2.0090 2.0651 2.0651 2.1272 2.1272 2.3594 2.3594 2.4409 2.4409 9.8439 9.8439 10.4657 10.4657 10.9326 10.9326 11.4431 11.4431 k = 0.0000 0.2941-0.0000 ( 8722 PWs) bands (ev): -27.3487 -27.3487 -16.6640 -16.6640 -16.5321 -16.5321 -16.5306 -16.5306 -14.2294 -14.2294 -10.2786 -10.2786 -9.2935 -9.2935 -9.0162 -9.0162 -2.9919 -2.9919 -1.5945 -1.5945 -1.5194 -1.5194 1.6122 1.6122 1.9562 1.9562 1.9658 1.9658 1.9836 1.9836 2.0037 2.0037 2.0544 2.0544 2.1195 2.1195 2.3583 2.3583 2.4405 2.4405 9.9093 9.9093 10.5025 10.5025 11.0227 11.0227 11.4823 11.4823 k = 0.0000 0.3088-0.0000 ( 8734 PWs) bands (ev): -27.3482 -27.3482 -16.6724 -16.6724 -16.5320 -16.5320 -16.5298 -16.5298 -14.2302 -14.2302 -10.2731 -10.2731 -9.2929 -9.2929 -8.9945 -8.9945 -2.9926 -2.9926 -1.5968 -1.5968 -1.5166 -1.5166 1.5624 1.5624 1.9463 1.9463 1.9600 1.9600 1.9779 1.9779 1.9986 1.9986 2.0443 2.0443 2.1120 2.1120 2.3574 2.3574 2.4402 2.4402 9.9733 9.9733 10.5389 10.5389 11.1147 11.1147 11.5230 11.5230 k = 0.0000 0.3235-0.0000 ( 8738 PWs) bands (ev): -27.3478 -27.3478 -16.6804 -16.6804 -16.5320 -16.5320 -16.5290 -16.5290 -14.2309 -14.2309 -10.2680 -10.2680 -9.2924 -9.2924 -8.9733 -8.9733 -2.9933 -2.9933 -1.5990 -1.5990 -1.5138 -1.5138 1.5144 1.5144 1.9365 1.9365 1.9544 1.9544 1.9725 1.9725 1.9938 1.9938 2.0348 2.0348 2.1047 2.1047 2.3565 2.3565 2.4398 2.4398 10.0353 10.0353 10.5747 10.5747 11.2076 11.2076 11.5651 11.5651 k = 0.0000 0.3382-0.0000 ( 8738 PWs) bands (ev): -27.3473 -27.3473 -16.6881 -16.6881 -16.5319 -16.5319 -16.5283 -16.5283 -14.2316 -14.2316 -10.2632 -10.2632 -9.2919 -9.2919 -8.9529 -8.9529 -2.9939 -2.9939 -1.6011 -1.6011 -1.5112 -1.5112 1.4687 1.4687 1.9271 1.9271 1.9490 1.9490 1.9674 1.9674 1.9892 1.9892 2.0260 2.0260 2.0977 2.0977 2.3557 2.3557 2.4395 2.4395 10.0949 10.0949 10.6095 10.6095 11.3004 11.3004 11.6084 11.6084 k = 0.0000 0.3529-0.0000 ( 8738 PWs) bands (ev): -27.3469 -27.3469 -16.6953 -16.6953 -16.5319 -16.5319 -16.5276 -16.5276 -14.2323 -14.2323 -10.2588 -10.2588 -9.2914 -9.2914 -8.9334 -8.9334 -2.9946 -2.9946 -1.6031 -1.6031 -1.5086 -1.5086 1.4255 1.4255 1.9182 1.9182 1.9440 1.9440 1.9626 1.9626 1.9848 1.9848 2.0179 2.0179 2.0910 2.0910 2.3550 2.3550 2.4393 2.4393 10.1516 10.1516 10.6429 10.6429 11.3920 11.3920 11.6527 11.6527 k = 0.0000 0.3676-0.0000 ( 8742 PWs) bands (ev): -27.3465 -27.3465 -16.7019 -16.7019 -16.5318 -16.5318 -16.5269 -16.5269 -14.2330 -14.2330 -10.2548 -10.2548 -9.2910 -9.2910 -8.9150 -8.9150 -2.9952 -2.9952 -1.6050 -1.6050 -1.5063 -1.5063 1.3854 1.3854 1.9098 1.9098 1.9394 1.9394 1.9582 1.9582 1.9808 1.9808 2.0105 2.0105 2.0848 2.0848 2.3543 2.3543 2.4390 2.4390 10.2050 10.2050 10.6747 10.6747 11.4811 11.4811 11.6977 11.6977 k = 0.0000 0.3824-0.0000 ( 8738 PWs) bands (ev): -27.3461 -27.3461 -16.7081 -16.7081 -16.5318 -16.5318 -16.5263 -16.5263 -14.2336 -14.2336 -10.2512 -10.2512 -9.2905 -9.2905 -8.8980 -8.8980 -2.9957 -2.9957 -1.6067 -1.6067 -1.5041 -1.5041 1.3485 1.3485 1.9020 1.9020 1.9351 1.9351 1.9541 1.9541 1.9772 1.9772 2.0038 2.0038 2.0791 2.0791 2.3538 2.3538 2.4388 2.4388 10.2546 10.2546 10.7043 10.7043 11.5664 11.5664 11.7429 11.7429 k = 0.0000 0.3971-0.0000 ( 8734 PWs) bands (ev): -27.3458 -27.3458 -16.7136 -16.7136 -16.5317 -16.5317 -16.5257 -16.5257 -14.2341 -14.2341 -10.2480 -10.2480 -9.2902 -9.2902 -8.8825 -8.8825 -2.9963 -2.9963 -1.6083 -1.6083 -1.5022 -1.5022 1.3153 1.3153 1.8949 1.8949 1.9312 1.9312 1.9505 1.9505 1.9739 1.9739 1.9979 1.9979 2.0738 2.0738 2.3533 2.3533 2.4386 2.4386 10.2999 10.2999 10.7315 10.7315 11.6463 11.6463 11.7880 11.7880 k = 0.0000 0.4118-0.0000 ( 8734 PWs) bands (ev): -27.3455 -27.3455 -16.7185 -16.7185 -16.5317 -16.5317 -16.5252 -16.5252 -14.2346 -14.2346 -10.2452 -10.2452 -9.2898 -9.2898 -8.8687 -8.8687 -2.9967 -2.9967 -1.6096 -1.6096 -1.5004 -1.5004 1.2860 1.2860 1.8886 1.8886 1.9278 1.9278 1.9473 1.9473 1.9710 1.9710 1.9927 1.9927 2.0692 2.0692 2.3529 2.3529 2.4384 2.4384 10.3404 10.3404 10.7559 10.7559 11.7194 11.7194 11.8322 11.8322 k = 0.0000 0.4265-0.0000 ( 8738 PWs) bands (ev): -27.3453 -27.3453 -16.7226 -16.7226 -16.5317 -16.5317 -16.5248 -16.5248 -14.2350 -14.2350 -10.2428 -10.2428 -9.2896 -9.2896 -8.8568 -8.8568 -2.9971 -2.9971 -1.6108 -1.6108 -1.4989 -1.4989 1.2607 1.2607 1.8832 1.8832 1.9249 1.9249 1.9446 1.9446 1.9686 1.9686 1.9883 1.9883 2.0652 2.0652 2.3525 2.3525 2.4383 2.4383 10.3757 10.3757 10.7772 10.7772 11.7843 11.7843 11.8746 11.8746 k = 0.0000 0.4412-0.0000 ( 8754 PWs) bands (ev): -27.3451 -27.3451 -16.7261 -16.7261 -16.5317 -16.5317 -16.5245 -16.5245 -14.2353 -14.2353 -10.2409 -10.2409 -9.2893 -9.2893 -8.8469 -8.8469 -2.9975 -2.9975 -1.6118 -1.6118 -1.4977 -1.4977 1.2398 1.2398 1.8787 1.8787 1.9225 1.9225 1.9423 1.9423 1.9665 1.9665 1.9846 1.9846 2.0619 2.0619 2.3522 2.3522 2.4381 2.4381 10.4053 10.4053 10.7950 10.7950 11.8396 11.8396 11.9139 11.9139 k = 0.0000 0.4559-0.0000 ( 8758 PWs) bands (ev): -27.3449 -27.3449 -16.7288 -16.7288 -16.5316 -16.5316 -16.5242 -16.5242 -14.2356 -14.2356 -10.2394 -10.2394 -9.2891 -9.2891 -8.8390 -8.8390 -2.9977 -2.9977 -1.6126 -1.6126 -1.4967 -1.4967 1.2234 1.2234 1.8751 1.8751 1.9206 1.9206 1.9405 1.9405 1.9649 1.9649 1.9818 1.9818 2.0592 2.0592 2.3520 2.3520 2.4381 2.4381 10.4287 10.4287 10.8092 10.8092 11.8841 11.8841 11.9483 11.9483 k = 0.0000 0.4706-0.0000 ( 8750 PWs) bands (ev): -27.3448 -27.3448 -16.7308 -16.7308 -16.5316 -16.5316 -16.5240 -16.5240 -14.2358 -14.2358 -10.2383 -10.2383 -9.2890 -9.2890 -8.8333 -8.8333 -2.9979 -2.9979 -1.6131 -1.6131 -1.4960 -1.4960 1.2116 1.2116 1.8726 1.8726 1.9192 1.9192 1.9393 1.9393 1.9638 1.9638 1.9798 1.9798 2.0573 2.0573 2.3518 2.3518 2.4380 2.4380 10.4458 10.4458 10.8195 10.8195 11.9166 11.9166 11.9756 11.9756 k = 0.0000 0.4853-0.0000 ( 8750 PWs) bands (ev): -27.3447 -27.3447 -16.7320 -16.7320 -16.5316 -16.5316 -16.5239 -16.5239 -14.2359 -14.2359 -10.2376 -10.2376 -9.2889 -9.2889 -8.8299 -8.8299 -2.9981 -2.9981 -1.6135 -1.6135 -1.4956 -1.4956 1.2044 1.2044 1.8710 1.8710 1.9184 1.9184 1.9385 1.9385 1.9631 1.9631 1.9785 1.9785 2.0562 2.0562 2.3517 2.3517 2.4379 2.4379 10.4561 10.4561 10.8257 10.8257 11.9365 11.9365 11.9933 11.9933 k = 0.0000 0.5000-0.0000 ( 8778 PWs) bands (ev): -27.3447 -27.3447 -16.7324 -16.7324 -16.5316 -16.5316 -16.5238 -16.5238 -14.2359 -14.2359 -10.2374 -10.2374 -9.2889 -9.2889 -8.8287 -8.8287 -2.9981 -2.9981 -1.6136 -1.6136 -1.4954 -1.4954 1.2020 1.2020 1.8705 1.8705 1.9181 1.9181 1.9383 1.9383 1.9628 1.9628 1.9781 1.9781 2.0558 2.0558 2.3517 2.3517 2.4379 2.4379 10.4596 10.4596 10.8278 10.8278 11.9432 11.9432 11.9995 11.9995 k = 0.0000 0.5000-0.0000 ( 8778 PWs) bands (ev): -27.3447 -27.3447 -16.7324 -16.7324 -16.5316 -16.5316 -16.5238 -16.5238 -14.2359 -14.2359 -10.2374 -10.2374 -9.2889 -9.2889 -8.8287 -8.8287 -2.9981 -2.9981 -1.6136 -1.6136 -1.4954 -1.4954 1.2020 1.2020 1.8705 1.8705 1.9181 1.9181 1.9383 1.9383 1.9628 1.9628 1.9781 1.9781 2.0558 2.0558 2.3517 2.3517 2.4379 2.4379 10.4596 10.4596 10.8278 10.8278 11.9432 11.9432 11.9995 11.9995 k = 0.0147 0.5000-0.0000 ( 8752 PWs) bands (ev): -27.3447 -27.3447 -16.7323 -16.7323 -16.5318 -16.5318 -16.5240 -16.5240 -14.2359 -14.2359 -10.2369 -10.2369 -9.2883 -9.2883 -8.8286 -8.8286 -2.9982 -2.9982 -1.6138 -1.6138 -1.4956 -1.4956 1.2020 1.2020 1.8671 1.8671 1.9179 1.9179 1.9373 1.9373 1.9601 1.9601 1.9833 1.9833 2.0577 2.0577 2.3504 2.3504 2.4366 2.4366 10.4620 10.4620 10.8297 10.8297 11.9353 11.9353 11.9937 11.9937 k = 0.0294 0.5000-0.0000 ( 8752 PWs) bands (ev): -27.3446 -27.3446 -16.7323 -16.7323 -16.5325 -16.5325 -16.5246 -16.5246 -14.2359 -14.2359 -10.2354 -10.2354 -9.2863 -9.2863 -8.8282 -8.8282 -2.9987 -2.9987 -1.6145 -1.6145 -1.4963 -1.4963 1.2017 1.2017 1.8571 1.8571 1.9178 1.9178 1.9350 1.9350 1.9575 1.9575 1.9916 1.9916 2.0636 2.0636 2.3463 2.3463 2.4329 2.4329 10.4693 10.4693 10.8352 10.8352 11.9128 11.9128 11.9774 11.9774 k = 0.0441 0.5000-0.0000 ( 8750 PWs) bands (ev): -27.3445 -27.3445 -16.7322 -16.7322 -16.5339 -16.5339 -16.5253 -16.5253 -14.2359 -14.2359 -10.2329 -10.2329 -9.2831 -9.2831 -8.8276 -8.8276 -2.9994 -2.9994 -1.6156 -1.6156 -1.4973 -1.4973 1.2014 1.2014 1.8413 1.8413 1.9186 1.9186 1.9325 1.9325 1.9574 1.9574 1.9977 1.9977 2.0737 2.0737 2.3389 2.3389 2.4274 2.4274 10.4812 10.4812 10.8446 10.8446 11.8784 11.8784 11.9536 11.9536 k = 0.0588 0.5000-0.0000 ( 8750 PWs) bands (ev): -27.3444 -27.3444 -16.7320 -16.7320 -16.5363 -16.5363 -16.5259 -16.5259 -14.2359 -14.2359 -10.2295 -10.2295 -9.2787 -9.2787 -8.8268 -8.8268 -3.0003 -3.0003 -1.6172 -1.6172 -1.4986 -1.4986 1.2009 1.2009 1.8214 1.8214 1.9204 1.9204 1.9305 1.9305 1.9589 1.9589 2.0007 2.0007 2.0876 2.0876 2.3274 2.3274 2.4211 2.4211 10.4976 10.4976 10.8580 10.8580 11.8351 11.8351 11.9251 11.9251 k = 0.0735 0.5000-0.0000 ( 8758 PWs) bands (ev): -27.3442 -27.3442 -16.7318 -16.7318 -16.5395 -16.5395 -16.5264 -16.5264 -14.2359 -14.2359 -10.2252 -10.2252 -9.2730 -9.2730 -8.8257 -8.8257 -3.0016 -3.0016 -1.6194 -1.6194 -1.5002 -1.5002 1.2003 1.2003 1.7990 1.7990 1.9217 1.9217 1.9299 1.9299 1.9614 1.9614 2.0011 2.0011 2.1038 2.1038 2.3110 2.3110 2.4151 2.4151 10.5178 10.5178 10.8759 10.8759 11.7852 11.7852 11.8940 11.8940 k = 0.0882 0.5000-0.0000 ( 8758 PWs) bands (ev): -27.3439 -27.3439 -16.7316 -16.7316 -16.5437 -16.5437 -16.5267 -16.5267 -14.2360 -14.2360 -10.2201 -10.2201 -9.2662 -9.2662 -8.8243 -8.8243 -3.0031 -3.0031 -1.6221 -1.6221 -1.5020 -1.5020 1.1996 1.1996 1.7749 1.7749 1.9207 1.9207 1.9323 1.9323 1.9644 1.9644 1.9999 1.9999 2.1213 2.1213 2.2896 2.2896 2.4099 2.4099 10.5415 10.5415 10.8986 10.8986 11.7307 11.7307 11.8619 11.8619 k = 0.1029 0.5000-0.0000 ( 8758 PWs) bands (ev): -27.3436 -27.3436 -16.7313 -16.7313 -16.5487 -16.5487 -16.5268 -16.5268 -14.2360 -14.2360 -10.2142 -10.2142 -9.2581 -9.2581 -8.8226 -8.8226 -3.0048 -3.0048 -1.6254 -1.6254 -1.5039 -1.5039 1.1988 1.1988 1.7498 1.7498 1.9180 1.9180 1.9367 1.9367 1.9674 1.9674 1.9980 1.9980 2.1391 2.1391 2.2634 2.2634 2.4057 2.4057 10.5679 10.5679 10.9266 10.9266 11.6729 11.6729 11.8297 11.8297 k = 0.1176 0.5000-0.0000 ( 8762 PWs) bands (ev): -27.3433 -27.3433 -16.7310 -16.7310 -16.5545 -16.5545 -16.5269 -16.5269 -14.2360 -14.2360 -10.2077 -10.2077 -9.2490 -9.2490 -8.8206 -8.8206 -3.0068 -3.0068 -1.6293 -1.6293 -1.5058 -1.5058 1.1980 1.1980 1.7241 1.7241 1.9146 1.9146 1.9416 1.9416 1.9694 1.9694 1.9966 1.9966 2.1569 2.1569 2.2333 2.2333 2.4022 2.4022 10.5962 10.5962 10.9606 10.9606 11.6127 11.6127 11.7980 11.7980 k = 0.1324 0.5000-0.0000 ( 8754 PWs) bands (ev): -27.3429 -27.3429 -16.7306 -16.7306 -16.5609 -16.5609 -16.5269 -16.5269 -14.2360 -14.2360 -10.2007 -10.2007 -9.2388 -9.2388 -8.8184 -8.8184 -3.0090 -3.0090 -1.6338 -1.6338 -1.5076 -1.5076 1.1970 1.1970 1.6982 1.6982 1.9107 1.9107 1.9458 1.9458 1.9693 1.9693 1.9971 1.9971 2.1742 2.1742 2.2007 2.2007 2.3995 2.3995 10.6257 10.6257 11.0012 11.0012 11.5510 11.5510 11.7673 11.7673 k = 0.1471 0.5000-0.0000 ( 8750 PWs) bands (ev): -27.3426 -27.3426 -16.7303 -16.7303 -16.5679 -16.5679 -16.5269 -16.5269 -14.2360 -14.2360 -10.1932 -10.1932 -9.2277 -9.2277 -8.8157 -8.8157 -3.0114 -3.0114 -1.6389 -1.6389 -1.5092 -1.5092 1.1960 1.1960 1.6721 1.6721 1.9063 1.9063 1.9479 1.9479 1.9666 1.9666 2.0003 2.0003 2.1664 2.1664 2.1916 2.1916 2.3972 2.3972 10.6557 10.6557 11.0489 11.0489 11.4885 11.4885 11.7377 11.7377 k = 0.1618 0.5000-0.0000 ( 8750 PWs) bands (ev): -27.3421 -27.3421 -16.7299 -16.7299 -16.5754 -16.5754 -16.5269 -16.5269 -14.2360 -14.2360 -10.1853 -10.1853 -9.2157 -9.2157 -8.8127 -8.8127 -3.0140 -3.0140 -1.6446 -1.6446 -1.5107 -1.5107 1.1950 1.1950 1.6461 1.6461 1.9017 1.9017 1.9455 1.9455 1.9619 1.9619 2.0058 2.0058 2.1343 2.1343 2.2077 2.2077 2.3952 2.3952 10.6854 10.6854 11.1041 11.1041 11.4256 11.4256 11.7094 11.7094 k = 0.1765 0.5000-0.0000 ( 8738 PWs) bands (ev): -27.3417 -27.3417 -16.7294 -16.7294 -16.5834 -16.5834 -16.5269 -16.5269 -14.2360 -14.2360 -10.1772 -10.1772 -9.2029 -9.2029 -8.8093 -8.8093 -3.0167 -3.0167 -1.6510 -1.6510 -1.5118 -1.5118 1.1939 1.1939 1.6203 1.6203 1.8966 1.8966 1.9358 1.9358 1.9553 1.9553 2.0130 2.0130 2.1074 2.1074 2.2231 2.2231 2.3935 2.3935 10.7145 10.7145 11.1669 11.1669 11.3629 11.3629 11.6826 11.6826 k = 0.1912 0.5000-0.0000 ( 8746 PWs) bands (ev): -27.3412 -27.3412 -16.7290 -16.7290 -16.5916 -16.5916 -16.5268 -16.5268 -14.2361 -14.2361 -10.1690 -10.1690 -9.1895 -9.1895 -8.8054 -8.8054 -3.0196 -3.0196 -1.6578 -1.6578 -1.5127 -1.5127 1.1928 1.1928 1.5949 1.5949 1.8910 1.8910 1.9159 1.9159 1.9471 1.9471 2.0216 2.0216 2.0894 2.0894 2.2378 2.2378 2.3919 2.3919 10.7428 10.7428 11.2372 11.2372 11.3007 11.3007 11.6572 11.6572 k = 0.2059 0.5000-0.0000 ( 8742 PWs) bands (ev): -27.3408 -27.3408 -16.7285 -16.7285 -16.6002 -16.6002 -16.5267 -16.5267 -14.2361 -14.2361 -10.1607 -10.1607 -9.1756 -9.1756 -8.8011 -8.8011 -3.0227 -3.0227 -1.6650 -1.6650 -1.5133 -1.5133 1.1917 1.1917 1.5699 1.5699 1.8791 1.8791 1.8903 1.8903 1.9383 1.9383 2.0312 2.0312 2.0811 2.0811 2.2516 2.2516 2.3905 2.3905 10.7701 10.7701 11.2392 11.2392 11.3151 11.3151 11.6333 11.6333 k = 0.2206 0.5000-0.0000 ( 8738 PWs) bands (ev): -27.3403 -27.3403 -16.7281 -16.7281 -16.6089 -16.6089 -16.5266 -16.5266 -14.2361 -14.2361 -10.1524 -10.1524 -9.1614 -9.1614 -8.7963 -8.7963 -3.0258 -3.0258 -1.6727 -1.6727 -1.5136 -1.5136 1.1905 1.1905 1.5455 1.5455 1.8412 1.8412 1.8819 1.8819 1.9293 1.9293 2.0417 2.0417 2.0800 2.0800 2.2646 2.2646 2.3892 2.3892 10.7964 10.7964 11.1792 11.1792 11.3998 11.3998 11.6108 11.6108 k = 0.2353 0.5000-0.0000 ( 8732 PWs) bands (ev): -27.3398 -27.3398 -16.7276 -16.7276 -16.6177 -16.6177 -16.5265 -16.5265 -14.2361 -14.2361 -10.1442 -10.1442 -9.1470 -9.1470 -8.7910 -8.7910 -3.0290 -3.0290 -1.6806 -1.6806 -1.5137 -1.5137 1.1894 1.1894 1.5217 1.5217 1.7953 1.7953 1.8760 1.8760 1.9201 1.9201 2.0528 2.0528 2.0832 2.0832 2.2767 2.2767 2.3881 2.3881 10.8218 10.8218 11.1206 11.1206 11.4910 11.4910 11.5899 11.5899 k = 0.2500 0.5000-0.0000 ( 8724 PWs) bands (ev): -27.3393 -27.3393 -16.7272 -16.7272 -16.6266 -16.6266 -16.5264 -16.5264 -14.2362 -14.2362 -10.1362 -10.1362 -9.1327 -9.1327 -8.7851 -8.7851 -3.0322 -3.0322 -1.6886 -1.6886 -1.5135 -1.5135 1.1883 1.1883 1.4986 1.4986 1.7464 1.7464 1.8702 1.8702 1.9109 1.9109 2.0641 2.0641 2.0888 2.0888 2.2879 2.2879 2.3869 2.3869 10.8462 10.8462 11.0639 11.0639 11.5692 11.5692 11.5891 11.5891 k = 0.2647 0.5000-0.0000 ( 8736 PWs) bands (ev): -27.3388 -27.3388 -16.7267 -16.7267 -16.6355 -16.6355 -16.5263 -16.5263 -14.2362 -14.2362 -10.1285 -10.1285 -9.1186 -9.1186 -8.7787 -8.7787 -3.0355 -3.0355 -1.6968 -1.6968 -1.5130 -1.5130 1.1873 1.1873 1.4764 1.4764 1.6959 1.6959 1.8645 1.8645 1.9015 1.9015 2.0756 2.0756 2.0959 2.0959 2.2983 2.2983 2.3859 2.3859 10.8698 10.8698 11.0092 11.0092 11.5517 11.5517 11.6704 11.6704 k = 0.2794 0.5000-0.0000 ( 8736 PWs) bands (ev): -27.3383 -27.3383 -16.7263 -16.7263 -16.6442 -16.6442 -16.5262 -16.5262 -14.2362 -14.2362 -10.1211 -10.1211 -9.1049 -9.1049 -8.7717 -8.7717 -3.0387 -3.0387 -1.7049 -1.7049 -1.5124 -1.5124 1.1862 1.1862 1.4551 1.4551 1.6451 1.6451 1.8588 1.8588 1.8923 1.8923 2.0870 2.0870 2.1039 2.1039 2.3078 2.3078 2.3850 2.3850 10.8923 10.8923 10.9567 10.9567 11.5348 11.5348 11.6469 11.6469 k = 0.2941 0.5000-0.0000 ( 8732 PWs) bands (ev): -27.3378 -27.3378 -16.7259 -16.7259 -16.6527 -16.6527 -16.5261 -16.5261 -14.2362 -14.2362 -10.1140 -10.1140 -9.0917 -9.0917 -8.7642 -8.7642 -3.0420 -3.0420 -1.7130 -1.7130 -1.5116 -1.5116 1.1851 1.1851 1.4348 1.4348 1.5948 1.5948 1.8533 1.8533 1.8831 1.8831 2.0981 2.0981 2.1124 2.1124 2.3164 2.3164 2.3841 2.3841 10.9065 10.9065 10.9142 10.9142 11.5192 11.5192 11.6179 11.6179 k = 0.3088 0.5000-0.0000 ( 8732 PWs) bands (ev): -27.3373 -27.3373 -16.7255 -16.7255 -16.6609 -16.6609 -16.5260 -16.5260 -14.2362 -14.2362 -10.1074 -10.1074 -9.0792 -9.0792 -8.7562 -8.7562 -3.0451 -3.0451 -1.7208 -1.7208 -1.5107 -1.5107 1.1841 1.1841 1.4154 1.4154 1.5457 1.5457 1.8479 1.8479 1.8742 1.8742 2.1088 2.1088 2.1211 2.1211 2.3242 2.3242 2.3833 2.3833 10.8594 10.8594 10.9345 10.9345 11.5049 11.5049 11.5906 11.5906 k = 0.3235 0.5000-0.0000 ( 8738 PWs) bands (ev): -27.3369 -27.3369 -16.7252 -16.7252 -16.6688 -16.6688 -16.5259 -16.5259 -14.2363 -14.2363 -10.1011 -10.1011 -9.0676 -9.0676 -8.7479 -8.7479 -3.0482 -3.0482 -1.7284 -1.7284 -1.5097 -1.5097 1.1831 1.1831 1.3971 1.3971 1.4982 1.4982 1.8427 1.8427 1.8656 1.8656 2.1190 2.1190 2.1300 2.1300 2.3312 2.3312 2.3825 2.3825 10.8150 10.8150 10.9540 10.9540 11.4918 11.4918 11.5653 11.5653 k = 0.3382 0.5000-0.0000 ( 8722 PWs) bands (ev): -27.3364 -27.3364 -16.7249 -16.7249 -16.6762 -16.6762 -16.5258 -16.5258 -14.2363 -14.2363 -10.0953 -10.0953 -9.0568 -9.0568 -8.7393 -8.7393 -3.0511 -3.0511 -1.7356 -1.7356 -1.5087 -1.5087 1.1820 1.1820 1.3798 1.3798 1.4532 1.4532 1.8377 1.8377 1.8573 1.8573 2.1284 2.1284 2.1390 2.1390 2.3375 2.3375 2.3818 2.3818 10.7736 10.7736 10.9722 10.9722 11.4799 11.4799 11.5422 11.5422 k = 0.3529 0.5000-0.0000 ( 8734 PWs) bands (ev): -27.3360 -27.3360 -16.7247 -16.7247 -16.6832 -16.6832 -16.5257 -16.5257 -14.2363 -14.2363 -10.0900 -10.0900 -9.0471 -9.0471 -8.7305 -8.7305 -3.0539 -3.0539 -1.7424 -1.7424 -1.5076 -1.5076 1.1809 1.1809 1.3633 1.3633 1.4114 1.4114 1.8330 1.8330 1.8495 1.8495 2.1370 2.1370 2.1479 2.1479 2.3430 2.3430 2.3812 2.3812 10.7352 10.7352 10.9893 10.9893 11.4690 11.4690 11.5211 11.5211 k = 0.3676 0.5000-0.0000 ( 8734 PWs) bands (ev): -27.3356 -27.3356 -16.7246 -16.7246 -16.6895 -16.6895 -16.5257 -16.5257 -14.2363 -14.2363 -10.0851 -10.0851 -9.0383 -9.0383 -8.7218 -8.7218 -3.0565 -3.0565 -1.7488 -1.7488 -1.5066 -1.5066 1.1798 1.1798 1.3461 1.3461 1.3745 1.3745 1.8286 1.8286 1.8422 1.8422 2.1449 2.1449 2.1565 2.1565 2.3478 2.3478 2.3807 2.3807 10.7002 10.7002 11.0049 11.0049 11.4593 11.4593 11.5021 11.5021 k = 0.3824 0.5000-0.0000 ( 8730 PWs) bands (ev): -27.3352 -27.3352 -16.7246 -16.7246 -16.6953 -16.6953 -16.5256 -16.5256 -14.2363 -14.2363 -10.0808 -10.0808 -9.0306 -9.0306 -8.7133 -8.7133 -3.0589 -3.0589 -1.7546 -1.7546 -1.5055 -1.5055 1.1784 1.1784 1.3236 1.3236 1.3477 1.3477 1.8246 1.8246 1.8355 1.8355 2.1520 2.1520 2.1645 2.1645 2.3520 2.3520 2.3802 2.3802 10.6685 10.6685 11.0192 11.0192 11.4507 11.4507 11.4852 11.4852 k = 0.3971 0.5000-0.0000 ( 8734 PWs) bands (ev): -27.3349 -27.3349 -16.7248 -16.7248 -16.7002 -16.7002 -16.5255 -16.5255 -14.2363 -14.2363 -10.0769 -10.0769 -9.0239 -9.0239 -8.7053 -8.7053 -3.0611 -3.0611 -1.7598 -1.7598 -1.5045 -1.5045 1.1769 1.1769 1.2955 1.2955 1.3319 1.3319 1.8209 1.8209 1.8294 1.8294 2.1583 2.1583 2.1720 2.1720 2.3555 2.3555 2.3797 2.3797 10.6403 10.6403 11.0320 11.0320 11.4430 11.4430 11.4704 11.4704 k = 0.4118 0.5000-0.0000 ( 8730 PWs) bands (ev): -27.3346 -27.3346 -16.7252 -16.7252 -16.7044 -16.7044 -16.5254 -16.5254 -14.2364 -14.2364 -10.0736 -10.0736 -9.0182 -9.0182 -8.6978 -8.6978 -3.0630 -3.0630 -1.7644 -1.7644 -1.5036 -1.5036 1.1749 1.1749 1.2688 1.2688 1.3205 1.3205 1.8177 1.8177 1.8240 1.8240 2.1638 2.1638 2.1787 2.1787 2.3585 2.3585 2.3794 2.3794 10.6157 10.6157 11.0432 11.0432 11.4363 11.4363 11.4577 11.4577 k = 0.4265 0.5000-0.0000 ( 8742 PWs) bands (ev): -27.3344 -27.3344 -16.7258 -16.7258 -16.7078 -16.7078 -16.5254 -16.5254 -14.2364 -14.2364 -10.0708 -10.0708 -9.0134 -9.0134 -8.6911 -8.6911 -3.0647 -3.0647 -1.7684 -1.7684 -1.5028 -1.5028 1.1723 1.1723 1.2460 1.2460 1.3114 1.3114 1.8149 1.8149 1.8194 1.8194 2.1686 2.1686 2.1845 2.1845 2.3609 2.3609 2.3790 2.3790 10.5948 10.5948 11.0528 11.0528 11.4304 11.4304 11.4472 11.4472 k = 0.4412 0.5000-0.0000 ( 8748 PWs) bands (ev): -27.3342 -27.3342 -16.7265 -16.7265 -16.7102 -16.7102 -16.5253 -16.5253 -14.2364 -14.2364 -10.0684 -10.0684 -9.0096 -9.0096 -8.6854 -8.6854 -3.0660 -3.0660 -1.7717 -1.7717 -1.5021 -1.5021 1.1689 1.1689 1.2283 1.2283 1.3041 1.3041 1.8126 1.8126 1.8156 1.8156 2.1725 2.1725 2.1894 2.1894 2.3628 2.3628 2.3788 2.3788 10.5775 10.5775 11.0607 11.0607 11.4254 11.4254 11.4390 11.4390 k = 0.4559 0.5000-0.0000 ( 8754 PWs) bands (ev): -27.3340 -27.3340 -16.7274 -16.7274 -16.7119 -16.7119 -16.5253 -16.5253 -14.2364 -14.2364 -10.0666 -10.0666 -9.0066 -9.0066 -8.6808 -8.6808 -3.0671 -3.0671 -1.7743 -1.7743 -1.5016 -1.5016 1.1647 1.1647 1.2158 1.2158 1.2985 1.2985 1.8107 1.8107 1.8126 1.8126 2.1756 2.1756 2.1932 2.1932 2.3643 2.3643 2.3786 2.3786 10.5641 10.5641 11.0669 11.0669 11.4211 11.4211 11.4329 11.4329 k = 0.4706 0.5000-0.0000 ( 8764 PWs) bands (ev): -27.3339 -27.3339 -16.7282 -16.7282 -16.7130 -16.7130 -16.5253 -16.5253 -14.2364 -14.2364 -10.0653 -10.0653 -9.0046 -9.0046 -8.6775 -8.6775 -3.0679 -3.0679 -1.7761 -1.7761 -1.5012 -1.5012 1.1603 1.1603 1.2081 1.2081 1.2945 1.2945 1.8093 1.8093 1.8105 1.8105 2.1778 2.1778 2.1960 2.1960 2.3653 2.3653 2.3785 2.3785 10.5544 10.5544 11.0714 11.0714 11.4178 11.4178 11.4289 11.4289 k = 0.4853 0.5000-0.0000 ( 8748 PWs) bands (ev): -27.3338 -27.3338 -16.7287 -16.7287 -16.7136 -16.7136 -16.5253 -16.5253 -14.2364 -14.2364 -10.0646 -10.0646 -9.0033 -9.0033 -8.6754 -8.6754 -3.0684 -3.0684 -1.7773 -1.7773 -1.5009 -1.5009 1.1570 1.1570 1.2040 1.2040 1.2921 1.2921 1.8084 1.8084 1.8094 1.8094 2.1792 2.1792 2.1977 2.1977 2.3659 2.3659 2.3784 2.3784 10.5486 10.5486 11.0741 11.0741 11.4157 11.4157 11.4266 11.4266 k = 0.5000 0.5000-0.0000 ( 8724 PWs) bands (ev): -27.3338 -27.3338 -16.7289 -16.7289 -16.7137 -16.7137 -16.5253 -16.5253 -14.2364 -14.2364 -10.0643 -10.0643 -9.0029 -9.0029 -8.6747 -8.6747 -3.0686 -3.0686 -1.7776 -1.7776 -1.5009 -1.5009 1.1558 1.1558 1.2028 1.2028 1.2913 1.2913 1.8080 1.8080 1.8090 1.8090 2.1796 2.1796 2.1983 2.1983 2.3661 2.3661 2.3784 2.3784 10.5467 10.5467 11.0750 11.0750 11.4149 11.4149 11.4258 11.4258 k = 0.5000 0.5000-0.0000 ( 8724 PWs) bands (ev): -27.3338 -27.3338 -16.7289 -16.7289 -16.7137 -16.7137 -16.5253 -16.5253 -14.2364 -14.2364 -10.0643 -10.0643 -9.0029 -9.0029 -8.6747 -8.6747 -3.0686 -3.0686 -1.7776 -1.7776 -1.5009 -1.5009 1.1558 1.1558 1.2028 1.2028 1.2913 1.2913 1.8080 1.8080 1.8090 1.8090 2.1796 2.1796 2.1983 2.1983 2.3661 2.3661 2.3784 2.3784 10.5467 10.5467 11.0750 11.0750 11.4149 11.4149 11.4258 11.4258 k = 0.4894 0.4894-0.0000 ( 8744 PWs) bands (ev): -27.3338 -27.3338 -16.7287 -16.7287 -16.7136 -16.7136 -16.5253 -16.5253 -14.2364 -14.2364 -10.0646 -10.0646 -9.0033 -9.0033 -8.6754 -8.6754 -3.0684 -3.0684 -1.7772 -1.7772 -1.5009 -1.5009 1.1571 1.1571 1.2041 1.2041 1.2922 1.2922 1.8084 1.8084 1.8094 1.8094 2.1791 2.1791 2.1977 2.1977 2.3659 2.3659 2.3784 2.3784 10.5487 10.5487 11.0740 11.0740 11.4156 11.4156 11.4267 11.4267 k = 0.4787 0.4787-0.0000 ( 8768 PWs) bands (ev): -27.3339 -27.3339 -16.7281 -16.7281 -16.7130 -16.7130 -16.5253 -16.5253 -14.2364 -14.2364 -10.0654 -10.0654 -9.0046 -9.0046 -8.6776 -8.6776 -3.0679 -3.0679 -1.7761 -1.7761 -1.5012 -1.5012 1.1610 1.1610 1.2078 1.2078 1.2947 1.2947 1.8094 1.8094 1.8106 1.8106 2.1776 2.1776 2.1960 2.1960 2.3653 2.3653 2.3785 2.3785 10.5547 10.5547 11.0712 11.0712 11.4164 11.4164 11.4305 11.4305 k = 0.4681 0.4681-0.0000 ( 8750 PWs) bands (ev): -27.3340 -27.3340 -16.7271 -16.7271 -16.7121 -16.7121 -16.5253 -16.5253 -14.2364 -14.2364 -10.0667 -10.0667 -9.0068 -9.0068 -8.6812 -8.6812 -3.0671 -3.0671 -1.7741 -1.7741 -1.5016 -1.5016 1.1675 1.1675 1.2140 1.2140 1.2988 1.2988 1.8108 1.8108 1.8128 1.8128 2.1749 2.1749 2.1935 2.1935 2.3643 2.3643 2.3786 2.3786 10.5646 10.5646 11.0665 11.0665 11.4160 11.4160 11.4386 11.4386 k = 0.4574 0.4574-0.0000 ( 8740 PWs) bands (ev): -27.3342 -27.3342 -16.7257 -16.7257 -16.7108 -16.7108 -16.5254 -16.5254 -14.2364 -14.2364 -10.0686 -10.0686 -9.0097 -9.0097 -8.6862 -8.6862 -3.0659 -3.0659 -1.7714 -1.7714 -1.5022 -1.5022 1.1766 1.1766 1.2227 1.2227 1.3047 1.3047 1.8128 1.8128 1.8160 1.8160 2.1706 2.1706 2.1907 2.1907 2.3628 2.3628 2.3788 2.3788 10.5781 10.5781 11.0600 11.0600 11.4142 11.4142 11.4512 11.4512 k = 0.4468 0.4468-0.0000 ( 8736 PWs) bands (ev): -27.3344 -27.3344 -16.7239 -16.7239 -16.7091 -16.7091 -16.5254 -16.5254 -14.2364 -14.2364 -10.0710 -10.0710 -9.0135 -9.0135 -8.6927 -8.6927 -3.0645 -3.0645 -1.7680 -1.7680 -1.5029 -1.5029 1.1881 1.1881 1.2338 1.2338 1.3121 1.3121 1.8152 1.8152 1.8201 1.8201 2.1645 2.1645 2.1877 2.1877 2.3610 2.3610 2.3791 2.3791 10.5949 10.5949 11.0516 11.0516 11.4115 11.4115 11.4677 11.4677 k = 0.4362 0.4362-0.0000 ( 8732 PWs) bands (ev): -27.3347 -27.3347 -16.7217 -16.7217 -16.7071 -16.7071 -16.5255 -16.5255 -14.2363 -14.2363 -10.0740 -10.0740 -9.0180 -9.0180 -8.7005 -8.7005 -3.0627 -3.0627 -1.7639 -1.7639 -1.5038 -1.5038 1.2022 1.2022 1.2473 1.2473 1.3212 1.3212 1.8182 1.8182 1.8250 1.8250 2.1566 2.1566 2.1848 2.1848 2.3588 2.3588 2.3794 2.3794 10.6144 10.6144 11.0414 11.0414 11.4080 11.4080 11.4882 11.4882 k = 0.4255 0.4255-0.0000 ( 8732 PWs) bands (ev): -27.3350 -27.3350 -16.7192 -16.7192 -16.7047 -16.7047 -16.5255 -16.5255 -14.2363 -14.2363 -10.0775 -10.0775 -9.0233 -9.0233 -8.7096 -8.7096 -3.0607 -3.0607 -1.7591 -1.7591 -1.5048 -1.5048 1.2186 1.2186 1.2631 1.2631 1.3319 1.3319 1.8216 1.8216 1.8308 1.8308 2.1471 2.1471 2.1819 2.1819 2.3562 2.3562 2.3798 2.3798 10.6360 10.6360 11.0296 11.0296 11.4038 11.4038 11.5124 11.5124 k = 0.4149 0.4149-0.0000 ( 8726 PWs) bands (ev): -27.3353 -27.3353 -16.7163 -16.7163 -16.7020 -16.7020 -16.5256 -16.5256 -14.2362 -14.2362 -10.0815 -10.0815 -9.0293 -9.0293 -8.7200 -8.7200 -3.0585 -3.0585 -1.7536 -1.7536 -1.5059 -1.5059 1.2373 1.2373 1.2811 1.2811 1.3442 1.3442 1.8255 1.8255 1.8373 1.8373 2.1362 2.1362 2.1790 2.1790 2.3533 2.3533 2.3802 2.3802 10.6589 10.6589 11.0163 11.0163 11.3990 11.3990 11.5404 11.5404 k = 0.4043 0.4043-0.0000 ( 8750 PWs) bands (ev): -27.3357 -27.3357 -16.7130 -16.7130 -16.6990 -16.6990 -16.5258 -16.5258 -14.2362 -14.2362 -10.0860 -10.0860 -9.0360 -9.0360 -8.7316 -8.7316 -3.0560 -3.0560 -1.7476 -1.7476 -1.5071 -1.5071 1.2582 1.2582 1.3012 1.3012 1.3580 1.3580 1.8300 1.8300 1.8447 1.8447 2.1242 2.1242 2.1759 2.1759 2.3500 2.3500 2.3807 2.3807 10.6818 10.6818 11.0020 11.0020 11.3935 11.3935 11.5720 11.5720 k = 0.3936 0.3936-0.0000 ( 8740 PWs) bands (ev): -27.3362 -27.3362 -16.7094 -16.7094 -16.6957 -16.6957 -16.5259 -16.5259 -14.2361 -14.2361 -10.0911 -10.0911 -9.0433 -9.0433 -8.7444 -8.7444 -3.0533 -3.0533 -1.7411 -1.7411 -1.5084 -1.5084 1.2812 1.2812 1.3234 1.3234 1.3734 1.3734 1.8348 1.8348 1.8527 1.8527 2.1115 2.1115 2.1727 2.1727 2.3464 2.3464 2.3813 2.3813 10.7032 10.7032 10.9875 10.9875 11.3874 11.3874 11.6074 11.6074 k = 0.3830 0.3830-0.0000 ( 8744 PWs) bands (ev): -27.3366 -27.3366 -16.7055 -16.7055 -16.6920 -16.6920 -16.5260 -16.5260 -14.2360 -14.2360 -10.0967 -10.0967 -9.0511 -9.0511 -8.7583 -8.7583 -3.0504 -3.0504 -1.7340 -1.7340 -1.5098 -1.5098 1.3062 1.3062 1.3475 1.3475 1.3905 1.3905 1.8401 1.8401 1.8613 1.8613 2.0981 2.0981 2.1694 2.1694 2.3426 2.3426 2.3819 2.3819 10.7208 10.7208 10.9737 10.9737 11.3807 11.3807 11.6464 11.6464 k = 0.3723 0.3723-0.0000 ( 8750 PWs) bands (ev): -27.3372 -27.3372 -16.7013 -16.7013 -16.6881 -16.6881 -16.5262 -16.5262 -14.2358 -14.2358 -10.1027 -10.1027 -9.0595 -9.0595 -8.7732 -8.7732 -3.0473 -3.0473 -1.7266 -1.7266 -1.5112 -1.5112 1.3330 1.3330 1.3731 1.3731 1.4093 1.4093 1.8459 1.8459 1.8706 1.8706 2.0844 2.0844 2.1659 2.1659 2.3385 2.3385 2.3826 2.3826 10.7319 10.7319 10.9624 10.9624 11.3734 11.3734 11.6890 11.6890 k = 0.3617 0.3617-0.0000 ( 8746 PWs) bands (ev): -27.3377 -27.3377 -16.6967 -16.6967 -16.6838 -16.6838 -16.5264 -16.5264 -14.2357 -14.2357 -10.1093 -10.1093 -9.0683 -9.0683 -8.7891 -8.7891 -3.0442 -3.0442 -1.7188 -1.7188 -1.5126 -1.5126 1.3616 1.3616 1.4000 1.4000 1.4300 1.4300 1.8520 1.8520 1.8803 1.8803 2.0706 2.0706 2.1623 2.1623 2.3341 2.3341 2.3834 2.3834 10.7337 10.7337 10.9551 10.9551 11.3656 11.3656 11.7351 11.7351 k = 0.3511 0.3511-0.0000 ( 8750 PWs) bands (ev): -27.3383 -27.3383 -16.6919 -16.6919 -16.6794 -16.6794 -16.5266 -16.5266 -14.2355 -14.2355 -10.1164 -10.1164 -9.0775 -9.0775 -8.8059 -8.8059 -3.0409 -3.0409 -1.7108 -1.7108 -1.5140 -1.5140 1.3917 1.3917 1.4273 1.4273 1.4532 1.4532 1.8585 1.8585 1.8906 1.8906 2.0569 2.0569 2.1585 2.1585 2.3296 2.3296 2.3842 2.3842 10.7242 10.7242 10.9522 10.9522 11.3573 11.3573 11.7848 11.7848 k = 0.3404 0.3404-0.0000 ( 8758 PWs) bands (ev): -27.3389 -27.3389 -16.6869 -16.6869 -16.6746 -16.6746 -16.5268 -16.5268 -14.2352 -14.2352 -10.1239 -10.1239 -9.0870 -9.0870 -8.8235 -8.8235 -3.0376 -3.0376 -1.7025 -1.7025 -1.5155 -1.5155 1.4233 1.4233 1.4542 1.4542 1.4797 1.4797 1.8654 1.8654 1.9013 1.9013 2.0436 2.0436 2.1545 2.1545 2.3248 2.3248 2.3850 2.3850 10.7038 10.7038 10.9521 10.9521 11.3485 11.3485 11.8379 11.8379 k = 0.3298 0.3298-0.0000 ( 8758 PWs) bands (ev): -27.3395 -27.3395 -16.6816 -16.6816 -16.6697 -16.6697 -16.5271 -16.5271 -14.2349 -14.2349 -10.1318 -10.1318 -9.0968 -9.0968 -8.8418 -8.8418 -3.0342 -3.0342 -1.6942 -1.6942 -1.5169 -1.5169 1.4562 1.4562 1.4803 1.4803 1.5097 1.5097 1.8726 1.8726 1.9123 1.9123 2.0309 2.0309 2.1505 2.1505 2.3200 2.3200 2.3860 2.3860 10.6738 10.6738 10.9519 10.9519 11.3392 11.3392 11.8942 11.8942 k = 0.3191 0.3191-0.0000 ( 8746 PWs) bands (ev): -27.3402 -27.3402 -16.6761 -16.6761 -16.6645 -16.6645 -16.5273 -16.5273 -14.2346 -14.2346 -10.1402 -10.1402 -9.1069 -9.1069 -8.8608 -8.8608 -3.0308 -3.0308 -1.6857 -1.6857 -1.5183 -1.5183 1.4902 1.4902 1.5059 1.5059 1.5425 1.5425 1.8801 1.8801 1.9235 1.9235 2.0190 2.0190 2.1464 2.1464 2.3151 2.3151 2.3870 2.3870 10.6361 10.6361 10.9489 10.9489 11.3294 11.3294 11.9205 11.9205 k = 0.3085 0.3085-0.0000 ( 8740 PWs) bands (ev): -27.3408 -27.3408 -16.6704 -16.6704 -16.6592 -16.6592 -16.5276 -16.5276 -14.2343 -14.2343 -10.1490 -10.1490 -9.1170 -9.1170 -8.8803 -8.8803 -3.0274 -3.0274 -1.6773 -1.6773 -1.5197 -1.5197 1.5251 1.5251 1.5316 1.5316 1.5773 1.5773 1.8878 1.8878 1.9349 1.9349 2.0083 2.0083 2.1422 2.1422 2.3101 2.3101 2.3880 2.3880 10.5920 10.5920 10.9409 10.9409 11.3192 11.3192 11.8120 11.8120 k = 0.2979 0.2979-0.0000 ( 8740 PWs) bands (ev): -27.3415 -27.3415 -16.6646 -16.6646 -16.6536 -16.6536 -16.5280 -16.5280 -14.2339 -14.2339 -10.1582 -10.1582 -9.1273 -9.1273 -8.9003 -8.9003 -3.0241 -3.0241 -1.6689 -1.6689 -1.5211 -1.5211 1.5572 1.5572 1.5614 1.5614 1.6137 1.6137 1.8958 1.8958 1.9463 1.9463 1.9990 1.9990 2.1380 2.1380 2.3051 2.3051 2.3891 2.3891 10.5422 10.5422 10.9266 10.9266 11.3086 11.3086 11.7052 11.7052 k = 0.2872 0.2872-0.0000 ( 8740 PWs) bands (ev): -27.3422 -27.3422 -16.6586 -16.6586 -16.6480 -16.6480 -16.5283 -16.5283 -14.2334 -14.2334 -10.1677 -10.1677 -9.1376 -9.1376 -8.9207 -8.9207 -3.0208 -3.0208 -1.6607 -1.6607 -1.5225 -1.5225 1.5839 1.5839 1.5976 1.5976 1.6511 1.6511 1.9040 1.9040 1.9572 1.9572 1.9918 1.9918 2.1338 2.1338 2.3001 2.3001 2.3902 2.3902 10.4875 10.4875 10.9058 10.9058 11.2975 11.2975 11.6005 11.6005 k = 0.2766 0.2766-0.0000 ( 8734 PWs) bands (ev): -27.3429 -27.3429 -16.6525 -16.6525 -16.6422 -16.6422 -16.5287 -16.5287 -14.2329 -14.2329 -10.1776 -10.1776 -9.1479 -9.1479 -8.9413 -8.9413 -3.0176 -3.0176 -1.6528 -1.6528 -1.5238 -1.5238 1.6109 1.6109 1.6344 1.6344 1.6894 1.6894 1.9123 1.9123 1.9664 1.9664 1.9880 1.9880 2.1296 2.1296 2.2952 2.2952 2.3914 2.3914 10.4284 10.4284 10.8786 10.8786 11.2861 11.2861 11.4980 11.4980 k = 0.2660 0.2660-0.0000 ( 8746 PWs) bands (ev): -27.3437 -27.3437 -16.6463 -16.6463 -16.6363 -16.6363 -16.5291 -16.5291 -14.2324 -14.2324 -10.1877 -10.1877 -9.1581 -9.1581 -8.9621 -8.9621 -3.0146 -3.0146 -1.6450 -1.6450 -1.5251 -1.5251 1.6383 1.6383 1.6714 1.6714 1.7283 1.7283 1.9208 1.9208 1.9705 1.9705 1.9912 1.9912 2.1254 2.1254 2.2903 2.2903 2.3927 2.3927 10.3652 10.3652 10.8457 10.8457 11.2741 11.2741 11.3981 11.3981 k = 0.2553 0.2553-0.0000 ( 8742 PWs) bands (ev): -27.3444 -27.3444 -16.6401 -16.6401 -16.6304 -16.6304 -16.5295 -16.5295 -14.2318 -14.2318 -10.1980 -10.1980 -9.1682 -9.1682 -8.9830 -8.9830 -3.0116 -3.0116 -1.6376 -1.6376 -1.5264 -1.5264 1.6661 1.6661 1.7084 1.7084 1.7673 1.7673 1.9293 1.9293 1.9708 1.9708 2.0003 2.0003 2.1213 2.1213 2.2857 2.2857 2.3940 2.3940 10.2984 10.2984 10.8080 10.8080 11.2598 11.2598 11.3027 11.3027 k = 0.2447 0.2447-0.0000 ( 8746 PWs) bands (ev): -27.3451 -27.3451 -16.6339 -16.6339 -16.6244 -16.6244 -16.5299 -16.5299 -14.2312 -14.2312 -10.2086 -10.2086 -9.1781 -9.1781 -9.0039 -9.0039 -3.0088 -3.0088 -1.6305 -1.6305 -1.5278 -1.5278 1.6941 1.6941 1.7449 1.7449 1.8063 1.8063 1.9379 1.9379 1.9716 1.9716 2.0114 2.0114 2.1172 2.1172 2.2812 2.2812 2.3953 2.3953 10.2286 10.2286 10.7665 10.7665 11.2009 11.2009 11.2545 11.2545 k = 0.2340 0.2340-0.0000 ( 8732 PWs) bands (ev): -27.3458 -27.3458 -16.6277 -16.6277 -16.6184 -16.6184 -16.5303 -16.5303 -14.2305 -14.2305 -10.2192 -10.2192 -9.1878 -9.1878 -9.0247 -9.0247 -3.0061 -3.0061 -1.6237 -1.6237 -1.5291 -1.5291 1.7222 1.7222 1.7806 1.7806 1.8447 1.8447 1.9464 1.9464 1.9748 1.9748 2.0229 2.0229 2.1132 2.1132 2.2770 2.2770 2.3967 2.3967 10.1561 10.1561 10.7223 10.7223 11.1101 11.1101 11.2407 11.2407 k = 0.2234 0.2234-0.0000 ( 8730 PWs) bands (ev): -27.3466 -27.3466 -16.6215 -16.6215 -16.6123 -16.6123 -16.5308 -16.5308 -14.2299 -14.2299 -10.2300 -10.2300 -9.1973 -9.1973 -9.0454 -9.0454 -3.0036 -3.0036 -1.6174 -1.6174 -1.5305 -1.5305 1.7503 1.7503 1.8149 1.8149 1.8819 1.8819 1.9549 1.9549 1.9815 1.9815 2.0347 2.0347 2.1094 2.1094 2.2732 2.2732 2.3982 2.3982 10.0815 10.0815 10.6762 10.6762 11.0209 11.0209 11.2283 11.2283 k = 0.2128 0.2128-0.0000 ( 8748 PWs) bands (ev): -27.3473 -27.3473 -16.6153 -16.6153 -16.6063 -16.6063 -16.5312 -16.5312 -14.2291 -14.2291 -10.2408 -10.2408 -9.2065 -9.2065 -9.0657 -9.0657 -3.0012 -3.0012 -1.6114 -1.6114 -1.5319 -1.5319 1.7782 1.7782 1.8469 1.8469 1.9165 1.9165 1.9639 1.9639 1.9931 1.9931 2.0464 2.0464 2.1057 2.1057 2.2697 2.2697 2.3997 2.3997 10.0055 10.0055 10.6290 10.6290 10.9346 10.9346 11.2161 11.2161 k = 0.2021 0.2021-0.0000 ( 8752 PWs) bands (ev): -27.3480 -27.3480 -16.6093 -16.6093 -16.6004 -16.6004 -16.5317 -16.5317 -14.2284 -14.2284 -10.2516 -10.2516 -9.2153 -9.2153 -9.0857 -9.0857 -2.9990 -2.9990 -1.6059 -1.6059 -1.5334 -1.5334 1.8058 1.8058 1.8756 1.8756 1.9464 1.9464 1.9747 1.9747 2.0108 2.0108 2.0582 2.0582 2.1022 2.1022 2.2667 2.2667 2.4013 2.4013 9.9285 9.9285 10.5815 10.5815 10.8514 10.8514 11.2040 11.2040 k = 0.1915 0.1915-0.0000 ( 8728 PWs) bands (ev): -27.3487 -27.3487 -16.6034 -16.6034 -16.5946 -16.5946 -16.5321 -16.5321 -14.2276 -14.2276 -10.2623 -10.2623 -9.2238 -9.2238 -9.1053 -9.1053 -2.9970 -2.9970 -1.6007 -1.6007 -1.5349 -1.5349 1.8328 1.8328 1.9000 1.9000 1.9679 1.9679 1.9908 1.9908 2.0352 2.0352 2.0702 2.0702 2.0991 2.0991 2.2644 2.2644 2.4030 2.4030 9.8512 9.8512 10.5340 10.5340 10.7715 10.7715 11.1921 11.1921 k = 0.1809 0.1809-0.0000 ( 8724 PWs) bands (ev): -27.3493 -27.3493 -16.5976 -16.5976 -16.5888 -16.5888 -16.5325 -16.5325 -14.2269 -14.2269 -10.2729 -10.2729 -9.2320 -9.2320 -9.1243 -9.1243 -2.9952 -2.9952 -1.5959 -1.5959 -1.5365 -1.5365 1.8591 1.8591 1.9199 1.9199 1.9808 1.9808 2.0137 2.0137 2.0635 2.0635 2.0825 2.0825 2.0968 2.0968 2.2628 2.2628 2.4047 2.4047 9.7742 9.7742 10.4871 10.4871 10.6950 10.6950 11.1804 11.1804 k = 0.1702 0.1702-0.0000 ( 8720 PWs) bands (ev): -27.3500 -27.3500 -16.5921 -16.5921 -16.5832 -16.5832 -16.5330 -16.5330 -14.2261 -14.2261 -10.2832 -10.2832 -9.2397 -9.2397 -9.1427 -9.1427 -2.9935 -2.9935 -1.5915 -1.5915 -1.5382 -1.5382 1.8844 1.8844 1.9362 1.9362 1.9904 1.9904 2.0392 2.0392 2.0852 2.0852 2.0951 2.0951 2.1035 2.1035 2.2623 2.2623 2.4066 2.4066 9.6980 9.6980 10.4412 10.4412 10.6222 10.6222 11.1689 11.1689 k = 0.1596 0.1596-0.0000 ( 8718 PWs) bands (ev): -27.3506 -27.3506 -16.5867 -16.5867 -16.5778 -16.5778 -16.5334 -16.5334 -14.2253 -14.2253 -10.2934 -10.2934 -9.2471 -9.2471 -9.1604 -9.1604 -2.9920 -2.9920 -1.5874 -1.5874 -1.5400 -1.5400 1.9084 1.9084 1.9504 1.9504 1.9989 1.9989 2.0644 2.0644 2.0870 2.0870 2.1080 2.1080 2.1308 2.1308 2.2632 2.2632 2.4085 2.4085 9.6233 9.6233 10.3967 10.3967 10.5530 10.5530 11.1578 11.1578 k = 0.1489 0.1489-0.0000 ( 8722 PWs) bands (ev): -27.3512 -27.3512 -16.5816 -16.5816 -16.5726 -16.5726 -16.5337 -16.5337 -14.2245 -14.2245 -10.3032 -10.3032 -9.2540 -9.2540 -9.1773 -9.1773 -2.9907 -2.9907 -1.5837 -1.5837 -1.5418 -1.5418 1.9308 1.9308 1.9634 1.9634 2.0067 2.0067 2.0843 2.0843 2.0880 2.0880 2.1238 2.1238 2.1595 2.1595 2.2663 2.2663 2.4106 2.4106 9.5504 9.5504 10.3537 10.3537 10.4877 10.4877 11.1470 11.1470 k = 0.1383 0.1383-0.0000 ( 8726 PWs) bands (ev): -27.3518 -27.3518 -16.5768 -16.5768 -16.5676 -16.5676 -16.5341 -16.5341 -14.2238 -14.2238 -10.3126 -10.3126 -9.2605 -9.2605 -9.1934 -9.1934 -2.9895 -2.9895 -1.5803 -1.5803 -1.5437 -1.5437 1.9511 1.9511 1.9761 1.9761 2.0139 2.0139 2.0827 2.0827 2.1065 2.1065 2.1423 2.1423 2.1854 2.1854 2.2727 2.2727 2.4128 2.4128 9.4801 9.4801 10.3125 10.3125 10.4264 10.4264 11.1366 11.1366 k = 0.1277 0.1277-0.0000 ( 8726 PWs) bands (ev): -27.3523 -27.3523 -16.5723 -16.5723 -16.5628 -16.5628 -16.5344 -16.5344 -14.2230 -14.2230 -10.3216 -10.3216 -9.2665 -9.2665 -9.2086 -9.2086 -2.9885 -2.9885 -1.5772 -1.5772 -1.5455 -1.5455 1.9688 1.9688 1.9889 1.9889 2.0208 2.0208 2.0806 2.0806 2.1220 2.1220 2.1622 2.1622 2.2068 2.2068 2.2839 2.2839 2.4152 2.4152 9.4127 9.4127 10.2735 10.2735 10.3691 10.3691 11.1267 11.1267 k = 0.1170 0.1170-0.0000 ( 8722 PWs) bands (ev): -27.3528 -27.3528 -16.5681 -16.5681 -16.5583 -16.5583 -16.5346 -16.5346 -14.2223 -14.2223 -10.3301 -10.3301 -9.2720 -9.2720 -9.2228 -9.2228 -2.9876 -2.9876 -1.5744 -1.5744 -1.5474 -1.5474 1.9837 1.9837 2.0019 2.0019 2.0271 2.0271 2.0789 2.0789 2.1356 2.1356 2.1807 2.1807 2.2239 2.2239 2.3000 2.3000 2.4177 2.4177 9.3487 9.3487 10.2367 10.2367 10.3160 10.3160 11.1172 11.1172 k = 0.1064 0.1064-0.0000 ( 8722 PWs) bands (ev): -27.3533 -27.3533 -16.5642 -16.5642 -16.5541 -16.5541 -16.5348 -16.5348 -14.2216 -14.2216 -10.3381 -10.3381 -9.2771 -9.2771 -9.2360 -9.2360 -2.9868 -2.9868 -1.5719 -1.5719 -1.5493 -1.5493 1.9962 1.9962 2.0146 2.0146 2.0331 2.0331 2.0774 2.0774 2.1483 2.1483 2.1955 2.1955 2.2390 2.2390 2.3196 2.3196 2.4205 2.4205 9.2886 9.2886 10.2025 10.2025 10.2671 10.2671 11.1082 11.1082 k = 0.0957 0.0957-0.0000 ( 8722 PWs) bands (ev): -27.3537 -27.3537 -16.5608 -16.5608 -16.5503 -16.5503 -16.5349 -16.5349 -14.2210 -14.2210 -10.3455 -10.3455 -9.2817 -9.2817 -9.2481 -9.2481 -2.9862 -2.9862 -1.5697 -1.5697 -1.5511 -1.5511 2.0069 2.0069 2.0257 2.0257 2.0389 2.0389 2.0764 2.0764 2.1605 2.1605 2.2057 2.2057 2.2542 2.2542 2.3404 2.3404 2.4236 2.4236 9.2328 9.2328 10.1709 10.1709 10.2226 10.2226 11.0998 11.0998 k = 0.0851 0.0851-0.0000 ( 8734 PWs) bands (ev): -27.3541 -27.3541 -16.5577 -16.5577 -16.5467 -16.5467 -16.5349 -16.5349 -14.2204 -14.2204 -10.3522 -10.3522 -9.2859 -9.2859 -9.2591 -9.2591 -2.9856 -2.9856 -1.5677 -1.5677 -1.5529 -1.5529 2.0163 2.0163 2.0346 2.0346 2.0448 2.0448 2.0758 2.0758 2.1722 2.1722 2.2123 2.2123 2.2693 2.2693 2.3609 2.3609 2.4268 2.4268 9.1817 9.1817 10.1422 10.1422 10.1826 10.1826 11.0919 11.0919 k = 0.0745 0.0745-0.0000 ( 8724 PWs) bands (ev): -27.3545 -27.3545 -16.5551 -16.5551 -16.5436 -16.5436 -16.5347 -16.5347 -14.2199 -14.2199 -10.3582 -10.3582 -9.2895 -9.2895 -9.2688 -9.2688 -2.9851 -2.9851 -1.5660 -1.5660 -1.5545 -1.5545 2.0245 2.0245 2.0407 2.0407 2.0510 2.0510 2.0757 2.0757 2.1834 2.1834 2.2166 2.2166 2.2836 2.2836 2.3800 2.3800 2.4303 2.4303 9.1357 9.1357 10.1164 10.1164 10.1470 10.1470 11.0845 11.0845 k = 0.0638 0.0638-0.0000 ( 8752 PWs) bands (ev): -27.3548 -27.3548 -16.5529 -16.5529 -16.5408 -16.5408 -16.5345 -16.5345 -14.2194 -14.2194 -10.3636 -10.3636 -9.2927 -9.2927 -9.2774 -9.2774 -2.9848 -2.9848 -1.5645 -1.5645 -1.5559 -1.5559 2.0316 2.0316 2.0446 2.0446 2.0571 2.0571 2.0763 2.0763 2.1938 2.1938 2.2196 2.2196 2.2963 2.2963 2.3973 2.3973 2.4338 2.4338 9.0951 9.0951 10.0938 10.0938 10.1161 10.1161 11.0776 11.0776 k = 0.0532 0.0532-0.0000 ( 8744 PWs) bands (ev): -27.3550 -27.3550 -16.5512 -16.5512 -16.5384 -16.5384 -16.5342 -16.5342 -14.2190 -14.2190 -10.3681 -10.3681 -9.2954 -9.2954 -9.2847 -9.2847 -2.9845 -2.9845 -1.5632 -1.5632 -1.5572 -1.5572 2.0375 2.0375 2.0471 2.0471 2.0623 2.0623 2.0773 2.0773 2.2031 2.2031 2.2218 2.2218 2.3071 2.3071 2.4124 2.4124 2.4374 2.4374 9.0602 9.0602 10.0745 10.0745 10.0898 10.0898 11.0712 11.0712 k = 0.0426 0.0426-0.0000 ( 8730 PWs) bands (ev): -27.3553 -27.3553 -16.5499 -16.5499 -16.5365 -16.5365 -16.5339 -16.5339 -14.2186 -14.2186 -10.3719 -10.3719 -9.2976 -9.2976 -9.2907 -9.2907 -2.9842 -2.9842 -1.5622 -1.5622 -1.5583 -1.5583 2.0423 2.0423 2.0487 2.0487 2.0664 2.0664 2.0786 2.0786 2.2111 2.2111 2.2234 2.2234 2.3158 2.3158 2.4250 2.4250 2.4407 2.4407 9.0313 9.0313 10.0585 10.0585 10.0682 10.0682 11.0653 11.0653 k = 0.0319 0.0319-0.0000 ( 8739 PWs) bands (ev): -27.3554 -27.3554 -16.5489 -16.5489 -16.5349 -16.5349 -16.5335 -16.5335 -14.2184 -14.2184 -10.3749 -10.3749 -9.2993 -9.2993 -9.2954 -9.2954 -2.9841 -2.9841 -1.5614 -1.5614 -1.5592 -1.5592 2.0460 2.0460 2.0497 2.0497 2.0695 2.0695 2.0800 2.0800 2.2175 2.2175 2.2246 2.2246 2.3224 2.3224 2.4349 2.4349 2.4437 2.4437 9.0086 9.0086 10.0459 10.0459 10.0514 10.0514 11.0600 11.0600 k = 0.0213 0.0213-0.0000 ( 8725 PWs) bands (ev): -27.3556 -27.3556 -16.5483 -16.5483 -16.5338 -16.5338 -16.5332 -16.5332 -14.2182 -14.2182 -10.3770 -10.3770 -9.3005 -9.3005 -9.2988 -9.2988 -2.9839 -2.9839 -1.5608 -1.5608 -1.5599 -1.5599 2.0485 2.0485 2.0502 2.0502 2.0717 2.0717 2.0812 2.0812 2.2223 2.2223 2.2255 2.2255 2.3270 2.3270 2.4421 2.4421 2.4459 2.4459 8.9922 8.9922 10.0369 10.0369 10.0394 10.0394 11.0557 11.0558 k = 0.0106 0.0106-0.0000 ( 8731 PWs) bands (ev): -27.3556 -27.3556 -16.5479 -16.5479 -16.5332 -16.5332 -16.5330 -16.5330 -14.2181 -14.2181 -10.3783 -10.3783 -9.3013 -9.3013 -9.3008 -9.3008 -2.9839 -2.9839 -1.5605 -1.5605 -1.5602 -1.5602 2.0501 2.0501 2.0505 2.0505 2.0729 2.0729 2.0820 2.0820 2.2251 2.2251 2.2260 2.2260 2.3297 2.3297 2.4464 2.4464 2.4474 2.4474 8.9823 8.9823 10.0315 10.0315 10.0321 10.0321 11.0530 11.0538 k = 0.0000 0.0000 0.0000 ( 8733 PWs) bands (ev): -27.3556 -27.3556 -16.5478 -16.5478 -16.5330 -16.5330 -16.5330 -16.5330 -14.2180 -14.2180 -10.3787 -10.3787 -9.3015 -9.3015 -9.3015 -9.3015 -2.9839 -2.9839 -1.5604 -1.5604 -1.5604 -1.5604 2.0506 2.0506 2.0506 2.0506 2.0733 2.0733 2.0823 2.0823 2.2261 2.2261 2.2261 2.2261 2.3306 2.3306 2.4479 2.4479 2.4479 2.4479 8.9790 8.9790 10.0297 10.0297 10.0297 10.0297 11.0519 11.0519 k = 0.0000 0.0000 0.0000 ( 8733 PWs) bands (ev): -27.3556 -27.3556 -16.5478 -16.5478 -16.5330 -16.5330 -16.5330 -16.5330 -14.2180 -14.2180 -10.3787 -10.3787 -9.3015 -9.3015 -9.3015 -9.3015 -2.9839 -2.9839 -1.5604 -1.5604 -1.5604 -1.5604 2.0506 2.0506 2.0506 2.0506 2.0733 2.0733 2.0823 2.0823 2.2261 2.2261 2.2261 2.2261 2.3306 2.3306 2.4479 2.4479 2.4479 2.4479 8.9790 8.9790 10.0297 10.0297 10.0297 10.0297 11.0519 11.0519 k = 0.0086 0.0086 0.0086 ( 8727 PWs) bands (ev): -27.3556 -27.3556 -16.5479 -16.5479 -16.5331 -16.5331 -16.5331 -16.5331 -14.2180 -14.2180 -10.3783 -10.3783 -9.3011 -9.3011 -9.3011 -9.3011 -2.9839 -2.9839 -1.5605 -1.5605 -1.5602 -1.5602 2.0501 2.0501 2.0505 2.0505 2.0729 2.0729 2.0820 2.0820 2.2251 2.2251 2.2260 2.2260 2.3297 2.3297 2.4469 2.4469 2.4470 2.4470 8.9823 8.9823 10.0318 10.0318 10.0318 10.0318 11.0529 11.0540 k = 0.0172 0.0172 0.0172 ( 8730 PWs) bands (ev): -27.3556 -27.3556 -16.5482 -16.5482 -16.5336 -16.5336 -16.5335 -16.5335 -14.2182 -14.2182 -10.3770 -10.3770 -9.2997 -9.2997 -9.2997 -9.2997 -2.9839 -2.9839 -1.5608 -1.5608 -1.5599 -1.5599 2.0485 2.0485 2.0503 2.0503 2.0717 2.0717 2.0813 2.0813 2.2221 2.2221 2.2257 2.2257 2.3271 2.3271 2.4437 2.4437 2.4444 2.4444 8.9920 8.9920 10.0380 10.0380 10.0381 10.0381 11.0555 11.0556 k = 0.0259 0.0259 0.0259 ( 8742 PWs) bands (ev): -27.3554 -27.3554 -16.5488 -16.5488 -16.5343 -16.5343 -16.5342 -16.5342 -14.2184 -14.2184 -10.3749 -10.3749 -9.2975 -9.2975 -9.2974 -9.2974 -2.9841 -2.9841 -1.5614 -1.5614 -1.5593 -1.5593 2.0459 2.0459 2.0497 2.0497 2.0695 2.0695 2.0801 2.0801 2.2173 2.2173 2.2251 2.2251 2.3227 2.3227 2.4386 2.4386 2.4400 2.4400 9.0081 9.0081 10.0482 10.0482 10.0486 10.0486 11.0600 11.0600 k = 0.0345 0.0345 0.0345 ( 8739 PWs) bands (ev): -27.3553 -27.3553 -16.5496 -16.5496 -16.5354 -16.5354 -16.5352 -16.5352 -14.2186 -14.2186 -10.3720 -10.3720 -9.2943 -9.2943 -9.2942 -9.2942 -2.9842 -2.9842 -1.5621 -1.5621 -1.5584 -1.5584 2.0423 2.0423 2.0485 2.0485 2.0665 2.0665 2.0789 2.0789 2.2107 2.2107 2.2243 2.2243 2.3167 2.3167 2.4314 2.4314 2.4339 2.4339 9.0305 9.0305 10.0625 10.0625 10.0631 10.0631 11.0662 11.0662 k = 0.0431 0.0431 0.0431 ( 8748 PWs) bands (ev): -27.3551 -27.3551 -16.5507 -16.5507 -16.5367 -16.5367 -16.5364 -16.5364 -14.2190 -14.2190 -10.3682 -10.3682 -9.2903 -9.2903 -9.2901 -9.2901 -2.9845 -2.9845 -1.5631 -1.5631 -1.5574 -1.5574 2.0377 2.0377 2.0460 2.0460 2.0626 2.0626 2.0780 2.0780 2.2026 2.2026 2.2232 2.2232 2.3091 2.3091 2.4223 2.4223 2.4261 2.4261 9.0591 9.0591 10.0809 10.0809 10.0818 10.0818 11.0742 11.0742 k = 0.0517 0.0517 0.0517 ( 8760 PWs) bands (ev): -27.3548 -27.3548 -16.5519 -16.5519 -16.5383 -16.5383 -16.5379 -16.5379 -14.2194 -14.2194 -10.3636 -10.3636 -9.2854 -9.2854 -9.2852 -9.2852 -2.9848 -2.9848 -1.5644 -1.5644 -1.5561 -1.5561 2.0323 2.0323 2.0418 2.0418 2.0577 2.0577 2.0777 2.0777 2.1933 2.1933 2.2218 2.2218 2.2999 2.2999 2.4113 2.4113 2.4168 2.4168 9.0936 9.0936 10.1031 10.1031 10.1044 10.1044 11.0838 11.0838 k = 0.0603 0.0603 0.0603 ( 8730 PWs) bands (ev): -27.3545 -27.3545 -16.5534 -16.5534 -16.5402 -16.5402 -16.5396 -16.5396 -14.2198 -14.2198 -10.3582 -10.3582 -9.2797 -9.2797 -9.2793 -9.2793 -2.9852 -2.9852 -1.5659 -1.5659 -1.5547 -1.5547 2.0260 2.0260 2.0354 2.0354 2.0519 2.0519 2.0783 2.0783 2.1831 2.1831 2.2201 2.2201 2.2894 2.2894 2.3986 2.3986 2.4060 2.4060 9.1337 9.1337 10.1292 10.1292 10.1310 10.1310 11.0950 11.0950 k = 0.0690 0.0690 0.0690 ( 8751 PWs) bands (ev): -27.3541 -27.3541 -16.5551 -16.5551 -16.5424 -16.5424 -16.5416 -16.5416 -14.2204 -14.2204 -10.3521 -10.3521 -9.2731 -9.2731 -9.2726 -9.2726 -2.9857 -2.9857 -1.5677 -1.5677 -1.5532 -1.5532 2.0189 2.0189 2.0267 2.0267 2.0450 2.0450 2.0797 2.0797 2.1726 2.1726 2.2179 2.2179 2.2776 2.2776 2.3842 2.3842 2.3938 2.3938 9.1793 9.1793 10.1591 10.1591 10.1613 10.1613 11.1077 11.1077 k = 0.0776 0.0776 0.0776 ( 8739 PWs) bands (ev): -27.3537 -27.3537 -16.5571 -16.5571 -16.5449 -16.5449 -16.5439 -16.5439 -14.2209 -14.2209 -10.3451 -10.3451 -9.2656 -9.2656 -9.2651 -9.2651 -2.9863 -2.9863 -1.5699 -1.5699 -1.5515 -1.5515 2.0112 2.0112 2.0154 2.0154 2.0370 2.0370 2.0818 2.0818 2.1620 2.1620 2.2153 2.2153 2.2647 2.2647 2.3682 2.3682 2.3805 2.3805 9.2301 9.2301 10.1926 10.1926 10.1953 10.1953 11.1218 11.1218 k = 0.0862 0.0862 0.0862 ( 8736 PWs) bands (ev): -27.3533 -27.3533 -16.5592 -16.5592 -16.5476 -16.5476 -16.5464 -16.5464 -14.2216 -14.2216 -10.3374 -10.3374 -9.2574 -9.2574 -9.2568 -9.2568 -2.9870 -2.9870 -1.5723 -1.5723 -1.5498 -1.5498 2.0015 2.0015 2.0030 2.0030 2.0281 2.0281 2.0845 2.0845 2.1516 2.1516 2.2120 2.2120 2.2509 2.2509 2.3508 2.3508 2.3661 2.3661 9.2856 9.2856 10.2297 10.2297 10.2329 10.2329 11.1373 11.1373 k = 0.0948 0.0948 0.0948 ( 8730 PWs) bands (ev): -27.3528 -27.3528 -16.5616 -16.5616 -16.5505 -16.5505 -16.5491 -16.5491 -14.2222 -14.2222 -10.3290 -10.3290 -9.2484 -9.2484 -9.2477 -9.2477 -2.9879 -2.9879 -1.5751 -1.5751 -1.5481 -1.5481 1.9849 1.9849 1.9942 1.9942 2.0184 2.0184 2.0875 2.0875 2.1415 2.1415 2.2078 2.2078 2.2364 2.2364 2.3321 2.3321 2.3510 2.3510 9.3456 9.3456 10.2701 10.2701 10.2738 10.2738 11.1540 11.1540 k = 0.1034 0.1034 0.1034 ( 8718 PWs) bands (ev): -27.3523 -27.3523 -16.5641 -16.5641 -16.5537 -16.5537 -16.5520 -16.5520 -14.2229 -14.2229 -10.3199 -10.3199 -9.2386 -9.2386 -9.2378 -9.2378 -2.9890 -2.9890 -1.5782 -1.5782 -1.5464 -1.5464 1.9656 1.9656 1.9851 1.9851 2.0082 2.0082 2.0906 2.0906 2.1317 2.1317 2.2024 2.2024 2.2216 2.2216 2.3123 2.3123 2.3357 2.3357 9.4096 9.4096 10.3139 10.3139 10.3180 10.3180 11.1718 11.1718 k = 0.1121 0.1121 0.1121 ( 8718 PWs) bands (ev): -27.3518 -27.3518 -16.5669 -16.5669 -16.5570 -16.5570 -16.5552 -16.5552 -14.2236 -14.2236 -10.3101 -10.3101 -9.2281 -9.2281 -9.2272 -9.2272 -2.9902 -2.9902 -1.5818 -1.5818 -1.5449 -1.5449 1.9440 1.9440 1.9757 1.9757 1.9975 1.9975 2.0929 2.0929 2.1223 2.1223 2.1954 2.1954 2.2069 2.2069 2.2917 2.2917 2.3206 2.3206 9.4774 9.4774 10.3607 10.3607 10.3653 10.3653 11.1906 11.1906 k = 0.1207 0.1207 0.1207 ( 8718 PWs) bands (ev): -27.3512 -27.3512 -16.5699 -16.5699 -16.5606 -16.5606 -16.5586 -16.5586 -14.2243 -14.2243 -10.2997 -10.2997 -9.2169 -9.2169 -9.2159 -9.2159 -2.9917 -2.9917 -1.5857 -1.5857 -1.5435 -1.5435 1.9205 1.9205 1.9662 1.9662 1.9866 1.9866 2.0921 2.0921 2.1151 2.1151 2.1863 2.1863 2.1926 2.1926 2.2707 2.2707 2.3062 2.3062 9.5485 9.5485 10.4106 10.4106 10.4155 10.4155 11.2103 11.2103 k = 0.1293 0.1293 0.1293 ( 8712 PWs) bands (ev): -27.3505 -27.3505 -16.5731 -16.5731 -16.5644 -16.5644 -16.5621 -16.5621 -14.2251 -14.2251 -10.2887 -10.2887 -9.2050 -9.2050 -9.2039 -9.2039 -2.9934 -2.9934 -1.5901 -1.5901 -1.5423 -1.5423 1.8956 1.8956 1.9566 1.9566 1.9754 1.9754 2.0841 2.0841 2.1131 2.1131 2.1746 2.1746 2.1789 2.1789 2.2501 2.2501 2.2934 2.2934 9.6225 9.6225 10.4632 10.4632 10.4684 10.4684 11.2307 11.2307 k = 0.1379 0.1379 0.1379 ( 8706 PWs) bands (ev): -27.3499 -27.3499 -16.5765 -16.5765 -16.5683 -16.5683 -16.5658 -16.5658 -14.2258 -14.2258 -10.2770 -10.2770 -9.1925 -9.1925 -9.1913 -9.1913 -2.9953 -2.9953 -1.5949 -1.5949 -1.5414 -1.5414 1.8696 1.8696 1.9470 1.9470 1.9640 1.9640 2.0698 2.0698 2.1145 2.1145 2.1598 2.1598 2.1657 2.1657 2.2308 2.2308 2.2824 2.2824 9.6991 9.6991 10.5184 10.5184 10.5237 10.5237 11.2518 11.2518 k = 0.1466 0.1466 0.1466 ( 8706 PWs) bands (ev): -27.3492 -27.3492 -16.5801 -16.5801 -16.5723 -16.5723 -16.5697 -16.5697 -14.2265 -14.2265 -10.2649 -10.2649 -9.1794 -9.1794 -9.1781 -9.1781 -2.9975 -2.9975 -1.6002 -1.6002 -1.5409 -1.5409 1.8429 1.8429 1.9376 1.9376 1.9526 1.9526 2.0519 2.0519 2.1150 2.1150 2.1419 2.1419 2.1534 2.1534 2.2142 2.2142 2.2736 2.2736 9.7778 9.7778 10.5760 10.5760 10.5812 10.5812 11.2733 11.2733 k = 0.1552 0.1552 0.1552 ( 8724 PWs) bands (ev): -27.3485 -27.3485 -16.5840 -16.5840 -16.5764 -16.5764 -16.5738 -16.5738 -14.2272 -14.2272 -10.2522 -10.2522 -9.1657 -9.1657 -9.1643 -9.1643 -3.0001 -3.0001 -1.6060 -1.6060 -1.5409 -1.5409 1.8160 1.8160 1.9284 1.9284 1.9412 1.9412 2.0313 2.0313 2.1089 2.1089 2.1211 2.1211 2.1455 2.1455 2.2016 2.2016 2.2667 2.2667 9.8582 9.8582 10.6357 10.6357 10.6407 10.6407 11.2953 11.2953 k = 0.1638 0.1638 0.1638 ( 8706 PWs) bands (ev): -27.3477 -27.3477 -16.5880 -16.5880 -16.5807 -16.5807 -16.5779 -16.5779 -14.2279 -14.2279 -10.2390 -10.2390 -9.1514 -9.1514 -9.1500 -9.1500 -3.0029 -3.0029 -1.6123 -1.6123 -1.5413 -1.5413 1.7892 1.7892 1.9195 1.9195 1.9299 1.9299 2.0088 2.0088 2.0924 2.0924 2.0980 2.0980 2.1451 2.1451 2.1929 2.1929 2.2614 2.2614 9.9400 9.9400 10.6974 10.6974 10.7017 10.7017 11.3177 11.3177 k = 0.1724 0.1724 0.1724 ( 8712 PWs) bands (ev): -27.3470 -27.3470 -16.5923 -16.5923 -16.5850 -16.5850 -16.5822 -16.5822 -14.2285 -14.2285 -10.2254 -10.2254 -9.1367 -9.1367 -9.1353 -9.1353 -3.0061 -3.0061 -1.6191 -1.6191 -1.5424 -1.5424 1.7628 1.7628 1.9109 1.9109 1.9186 1.9186 1.9846 1.9846 2.0693 2.0693 2.0729 2.0729 2.1489 2.1489 2.1875 2.1875 2.2575 2.2575 10.0228 10.0228 10.7606 10.7606 10.7639 10.7639 11.3405 11.3405 k = 0.1810 0.1810 0.1810 ( 8724 PWs) bands (ev): -27.3462 -27.3462 -16.5967 -16.5967 -16.5893 -16.5893 -16.5867 -16.5867 -14.2291 -14.2291 -10.2114 -10.2114 -9.1215 -9.1215 -9.1201 -9.1201 -3.0096 -3.0096 -1.6264 -1.6264 -1.5442 -1.5442 1.7372 1.7372 1.9028 1.9028 1.9075 1.9075 1.9593 1.9593 2.0430 2.0430 2.0464 2.0464 2.1542 2.1542 2.1847 2.1847 2.2546 2.2546 10.1061 10.1061 10.8251 10.8251 10.8268 10.8268 11.3637 11.3637 k = 0.1897 0.1897 0.1897 ( 8712 PWs) bands (ev): -27.3454 -27.3454 -16.6014 -16.6014 -16.5937 -16.5937 -16.5912 -16.5912 -14.2296 -14.2296 -10.1970 -10.1970 -9.1059 -9.1059 -9.1044 -9.1044 -3.0135 -3.0135 -1.6341 -1.6341 -1.5468 -1.5468 1.7125 1.7125 1.8950 1.8950 1.8963 1.8963 1.9331 1.9331 2.0149 2.0149 2.0187 2.0187 2.1600 2.1600 2.1838 2.1838 2.2525 2.2525 10.1895 10.1895 10.8898 10.8898 10.8903 10.8903 11.3877 11.3877 k = 0.1983 0.1983 0.1983 ( 8712 PWs) bands (ev): -27.3445 -27.3445 -16.6062 -16.6062 -16.5981 -16.5981 -16.5958 -16.5958 -14.2301 -14.2301 -10.1824 -10.1824 -9.0899 -9.0899 -9.0885 -9.0885 -3.0177 -3.0177 -1.6424 -1.6424 -1.5501 -1.5501 1.6890 1.6890 1.8847 1.8847 1.8875 1.8875 1.9067 1.9067 1.9858 1.9858 1.9903 1.9903 2.1657 2.1657 2.1848 2.1848 2.2511 2.2511 10.2726 10.2726 10.9519 10.9519 10.9556 10.9556 11.4082 11.4082 k = 0.2069 0.2069 0.2069 ( 8721 PWs) bands (ev): -27.3437 -27.3437 -16.6111 -16.6111 -16.6026 -16.6026 -16.6005 -16.6005 -14.2305 -14.2305 -10.1674 -10.1674 -9.0736 -9.0736 -9.0722 -9.0722 -3.0224 -3.0224 -1.6512 -1.6512 -1.5544 -1.5544 1.6669 1.6669 1.8698 1.8698 1.8800 1.8800 1.8830 1.8830 1.9563 1.9563 1.9617 1.9617 2.1709 2.1709 2.1877 2.1877 2.2503 2.2503 10.3548 10.3548 11.0122 11.0122 11.0201 11.0201 11.4286 11.4286 k = 0.2155 0.2155 0.2155 ( 8715 PWs) bands (ev): -27.3428 -27.3428 -16.6161 -16.6161 -16.6070 -16.6070 -16.6052 -16.6052 -14.2308 -14.2308 -10.1522 -10.1522 -9.0571 -9.0571 -9.0556 -9.0556 -3.0274 -3.0274 -1.6605 -1.6605 -1.5597 -1.5597 1.6464 1.6464 1.8459 1.8459 1.8674 1.8674 1.8718 1.8718 1.9271 1.9271 1.9340 1.9340 2.1752 2.1752 2.1924 2.1924 2.2500 2.2500 10.4355 10.4355 11.0690 11.0690 11.0824 11.0824 11.4505 11.4505 k = 0.2241 0.2241 0.2241 ( 8721 PWs) bands (ev): -27.3419 -27.3419 -16.6213 -16.6213 -16.6115 -16.6115 -16.6100 -16.6100 -14.2311 -14.2311 -10.1368 -10.1368 -9.0402 -9.0402 -9.0389 -9.0389 -3.0328 -3.0328 -1.6702 -1.6702 -1.5659 -1.5659 1.6277 1.6277 1.8181 1.8181 1.8536 1.8536 1.8609 1.8609 1.8998 1.8998 1.9091 1.9091 2.1791 2.1791 2.1986 2.1986 2.2502 2.2502 10.5140 10.5140 11.1208 11.1208 11.1408 11.1408 11.4754 11.4754 k = 0.2328 0.2328 0.2328 ( 8730 PWs) bands (ev): -27.3411 -27.3411 -16.6265 -16.6265 -16.6161 -16.6161 -16.6148 -16.6148 -14.2313 -14.2313 -10.1213 -10.1213 -9.0233 -9.0233 -9.0219 -9.0219 -3.0386 -3.0386 -1.6804 -1.6804 -1.5733 -1.5733 1.6106 1.6106 1.7895 1.7895 1.8363 1.8363 1.8434 1.8434 1.8772 1.8772 1.8912 1.8912 2.1828 2.1828 2.2057 2.2057 2.2508 2.2508 10.5896 10.5896 11.1657 11.1657 11.1927 11.1927 11.5053 11.5053 k = 0.2414 0.2414 0.2414 ( 8730 PWs) bands (ev): -27.3402 -27.3402 -16.6317 -16.6317 -16.6206 -16.6206 -16.6196 -16.6196 -14.2314 -14.2314 -10.1057 -10.1057 -9.0061 -9.0061 -9.0049 -9.0049 -3.0448 -3.0448 -1.6909 -1.6909 -1.5817 -1.5817 1.5954 1.5954 1.7608 1.7608 1.8129 1.8129 1.8187 1.8187 1.8614 1.8614 1.8811 1.8811 2.1868 2.1868 2.2132 2.2132 2.2519 2.2519 10.6610 10.6610 11.2023 11.2023 11.2354 11.2354 11.5425 11.5425 k = 0.2500 0.2500 0.2500 ( 8742 PWs) bands (ev): -27.3393 -27.3393 -16.6370 -16.6370 -16.6252 -16.6252 -16.6244 -16.6244 -14.2314 -14.2314 -10.0900 -10.0900 -8.9889 -8.9889 -8.9877 -8.9877 -3.0514 -3.0514 -1.7019 -1.7019 -1.5911 -1.5911 1.5818 1.5818 1.7321 1.7321 1.7855 1.7855 1.7900 1.7900 1.8506 1.8506 1.8754 1.8754 2.1910 2.1910 2.2211 2.2211 2.2534 2.2534 10.7270 10.7270 11.2301 11.2301 11.2673 11.2673 11.5882 11.5882 k = 0.2586 0.2586 0.2586 ( 8742 PWs) bands (ev): -27.3384 -27.3384 -16.6422 -16.6422 -16.6297 -16.6297 -16.6292 -16.6292 -14.2314 -14.2314 -10.0743 -10.0743 -8.9716 -8.9716 -8.9706 -8.9706 -3.0583 -3.0583 -1.7131 -1.7131 -1.6017 -1.6017 1.5698 1.5698 1.7038 1.7038 1.7568 1.7568 1.7597 1.7597 1.8423 1.8423 1.8721 1.8721 2.1957 2.1957 2.2292 2.2292 2.2554 2.2554 10.7861 10.7861 11.2492 11.2492 11.2881 11.2881 11.6419 11.6419 k = 0.2672 0.2672 0.2672 ( 8739 PWs) bands (ev): -27.3375 -27.3375 -16.6475 -16.6475 -16.6343 -16.6343 -16.6340 -16.6340 -14.2312 -14.2312 -10.0586 -10.0586 -8.9544 -8.9544 -8.9534 -8.9534 -3.0656 -3.0656 -1.7247 -1.7247 -1.6133 -1.6133 1.5587 1.5587 1.6760 1.6760 1.7281 1.7281 1.7289 1.7289 1.8356 1.8356 1.8701 1.8701 2.2008 2.2008 2.2373 2.2373 2.2578 2.2578 10.8367 10.8367 11.2606 11.2606 11.2992 11.2992 11.7011 11.7011 k = 0.2759 0.2759 0.2759 ( 8745 PWs) bands (ev): -27.3367 -27.3367 -16.6527 -16.6527 -16.6388 -16.6388 -16.6387 -16.6387 -14.2310 -14.2310 -10.0430 -10.0430 -8.9372 -8.9372 -8.9363 -8.9363 -3.0732 -3.0732 -1.7365 -1.7365 -1.6259 -1.6259 1.5480 1.5480 1.6492 1.6492 1.6978 1.6978 1.7006 1.7006 1.8300 1.8300 1.8691 1.8691 2.2062 2.2062 2.2455 2.2455 2.2606 2.2606 10.8772 10.8772 11.2653 11.2653 11.3024 11.3024 11.7563 11.7563 k = 0.2845 0.2845 0.2845 ( 8733 PWs) bands (ev): -27.3358 -27.3358 -16.6579 -16.6579 -16.6434 -16.6434 -16.6433 -16.6433 -14.2307 -14.2307 -10.0276 -10.0276 -8.9201 -8.9201 -8.9193 -8.9193 -3.0811 -3.0811 -1.7485 -1.7485 -1.6395 -1.6395 1.5366 1.5366 1.6233 1.6233 1.6669 1.6669 1.6755 1.6755 1.8252 1.8252 1.8689 1.8689 2.2121 2.2121 2.2537 2.2537 2.2639 2.2639 10.9069 10.9069 11.2642 11.2642 11.2993 11.2993 11.7840 11.7840 k = 0.2931 0.2931 0.2931 ( 8745 PWs) bands (ev): -27.3349 -27.3349 -16.6630 -16.6630 -16.6480 -16.6480 -16.6477 -16.6477 -14.2304 -14.2304 -10.0123 -10.0123 -8.9032 -8.9032 -8.9025 -8.9025 -3.0892 -3.0892 -1.7606 -1.7606 -1.6540 -1.6540 1.5232 1.5232 1.5984 1.5984 1.6363 1.6363 1.6544 1.6544 1.8211 1.8211 1.8693 1.8693 2.2183 2.2183 2.2618 2.2618 2.2676 2.2676 10.9257 10.9257 11.2582 11.2582 11.2908 11.2908 11.8083 11.8083 k = 0.3017 0.3017 0.3017 ( 8745 PWs) bands (ev): -27.3341 -27.3341 -16.6680 -16.6680 -16.6525 -16.6525 -16.6521 -16.6521 -14.2299 -14.2299 -9.9972 -9.9972 -8.8865 -8.8865 -8.8859 -8.8859 -3.0976 -3.0976 -1.7728 -1.7728 -1.6692 -1.6692 1.5068 1.5068 1.5737 1.5737 1.6060 1.6060 1.6391 1.6391 1.8179 1.8179 1.8702 1.8702 2.2249 2.2249 2.2699 2.2699 2.2717 2.2717 10.9347 10.9347 11.2480 11.2480 11.2781 11.2781 11.8430 11.8430 k = 0.3103 0.3103 0.3103 ( 8748 PWs) bands (ev): -27.3333 -27.3333 -16.6729 -16.6729 -16.6569 -16.6569 -16.6564 -16.6564 -14.2294 -14.2294 -9.9824 -9.9824 -8.8701 -8.8701 -8.8696 -8.8696 -3.1061 -3.1061 -1.7851 -1.7851 -1.6852 -1.6852 1.4874 1.4874 1.5487 1.5487 1.5763 1.5763 1.6302 1.6302 1.8153 1.8153 1.8716 1.8716 2.2318 2.2318 2.2763 2.2763 2.2779 2.2779 10.9358 10.9358 11.2340 11.2340 11.2616 11.2616 11.8879 11.8879 k = 0.3190 0.3190 0.3190 ( 8748 PWs) bands (ev): -27.3324 -27.3324 -16.6777 -16.6777 -16.6612 -16.6612 -16.6606 -16.6606 -14.2288 -14.2288 -9.9678 -9.9678 -8.8540 -8.8540 -8.8536 -8.8536 -3.1148 -3.1148 -1.7973 -1.7973 -1.7017 -1.7017 1.4657 1.4657 1.5232 1.5232 1.5472 1.5472 1.6270 1.6270 1.8134 1.8134 1.8733 1.8733 2.2390 2.2390 2.2812 2.2812 2.2858 2.2858 10.9309 10.9309 11.2169 11.2169 11.2421 11.2421 11.9411 11.9411 k = 0.3276 0.3276 0.3276 ( 8724 PWs) bands (ev): -27.3316 -27.3316 -16.6824 -16.6824 -16.6654 -16.6654 -16.6648 -16.6648 -14.2282 -14.2282 -9.9537 -9.9537 -8.8382 -8.8382 -8.8379 -8.8379 -3.1236 -3.1236 -1.8095 -1.8095 -1.7187 -1.7187 1.4427 1.4427 1.4977 1.4977 1.5189 1.5189 1.6282 1.6282 1.8123 1.8123 1.8753 1.8753 2.2465 2.2465 2.2865 2.2865 2.2935 2.2935 10.9220 10.9220 11.1971 11.1971 11.2200 11.2200 12.0007 12.0007 k = 0.3362 0.3362 0.3362 ( 8724 PWs) bands (ev): -27.3309 -27.3309 -16.6869 -16.6869 -16.6695 -16.6695 -16.6688 -16.6688 -14.2275 -14.2275 -9.9399 -9.9399 -8.8229 -8.8229 -8.8227 -8.8227 -3.1325 -3.1325 -1.8215 -1.8215 -1.7360 -1.7360 1.4192 1.4192 1.4724 1.4724 1.4913 1.4913 1.6325 1.6325 1.8119 1.8119 1.8775 1.8775 2.2541 2.2541 2.2922 2.2922 2.3010 2.3010 10.9107 10.9107 11.1751 11.1751 11.1958 11.1958 12.0647 12.0647 k = 0.3448 0.3448 0.3448 ( 8724 PWs) bands (ev): -27.3301 -27.3301 -16.6913 -16.6913 -16.6734 -16.6734 -16.6727 -16.6727 -14.2268 -14.2268 -9.9265 -9.9265 -8.8080 -8.8080 -8.8078 -8.8078 -3.1413 -3.1413 -1.8333 -1.8333 -1.7535 -1.7535 1.3957 1.3957 1.4477 1.4477 1.4647 1.4647 1.6390 1.6390 1.8123 1.8123 1.8798 1.8798 2.2619 2.2619 2.2982 2.2982 2.3084 2.3084 10.8984 10.8984 11.1513 11.1513 11.1700 11.1700 12.1317 12.1317 k = 0.3534 0.3534 0.3534 ( 8745 PWs) bands (ev): -27.3294 -27.3294 -16.6956 -16.6956 -16.6772 -16.6772 -16.6765 -16.6765 -14.2260 -14.2260 -9.9136 -9.9136 -8.7936 -8.7936 -8.7935 -8.7935 -3.1501 -3.1501 -1.8448 -1.8448 -1.7710 -1.7710 1.3725 1.3725 1.4238 1.4238 1.4391 1.4391 1.6469 1.6469 1.8135 1.8135 1.8823 1.8823 2.2697 2.2697 2.3044 2.3044 2.3155 2.3155 10.8858 10.8858 11.1262 11.1262 11.1429 11.1429 12.2004 12.2004 k = 0.3621 0.3621 0.3621 ( 8727 PWs) bands (ev): -27.3287 -27.3287 -16.6996 -16.6996 -16.6808 -16.6808 -16.6801 -16.6801 -14.2253 -14.2253 -9.9012 -9.9012 -8.7798 -8.7798 -8.7798 -8.7798 -3.1588 -3.1588 -1.8561 -1.8561 -1.7884 -1.7884 1.3500 1.3500 1.4008 1.4008 1.4145 1.4145 1.6558 1.6558 1.8157 1.8157 1.8847 1.8847 2.2776 2.2776 2.3109 2.3109 2.3224 2.3224 10.8737 10.8737 11.1001 11.1001 11.1150 11.1150 12.2698 12.2698 k = 0.3707 0.3707 0.3707 ( 8730 PWs) bands (ev): -27.3281 -27.3281 -16.7035 -16.7035 -16.6843 -16.6843 -16.6836 -16.6836 -14.2245 -14.2245 -9.8894 -9.8894 -8.7666 -8.7666 -8.7666 -8.7666 -3.1673 -3.1673 -1.8669 -1.8669 -1.8056 -1.8056 1.3283 1.3283 1.3788 1.3788 1.3910 1.3910 1.6650 1.6650 1.8188 1.8188 1.8872 1.8872 2.2854 2.2854 2.3175 2.3175 2.3290 2.3290 10.8625 10.8625 11.0735 11.0735 11.0867 11.0867 12.3390 12.3390 k = 0.3793 0.3793 0.3793 ( 8735 PWs) bands (ev): -27.3274 -27.3274 -16.7072 -16.7072 -16.6875 -16.6875 -16.6869 -16.6869 -14.2237 -14.2237 -9.8781 -9.8781 -8.7540 -8.7540 -8.7540 -8.7540 -3.1757 -3.1757 -1.8773 -1.8773 -1.8224 -1.8224 1.3075 1.3075 1.3579 1.3579 1.3687 1.3687 1.6741 1.6741 1.8231 1.8231 1.8896 1.8896 2.2931 2.2931 2.3242 2.3242 2.3354 2.3354 10.8525 10.8525 11.0468 11.0468 11.0585 11.0585 12.4073 12.4073 k = 0.3879 0.3879 0.3879 ( 8741 PWs) bands (ev): -27.3268 -27.3268 -16.7107 -16.7107 -16.6906 -16.6906 -16.6900 -16.6900 -14.2229 -14.2229 -9.8674 -9.8674 -8.7421 -8.7421 -8.7420 -8.7420 -3.1837 -3.1837 -1.8873 -1.8873 -1.8387 -1.8387 1.2878 1.2878 1.3382 1.3382 1.3476 1.3476 1.6829 1.6829 1.8283 1.8283 1.8920 1.8920 2.3007 2.3007 2.3308 2.3308 2.3415 2.3415 10.8438 10.8438 11.0202 11.0202 11.0305 11.0305 12.4739 12.4739 k = 0.3966 0.3966 0.3966 ( 8759 PWs) bands (ev): -27.3263 -27.3263 -16.7139 -16.7139 -16.6935 -16.6935 -16.6929 -16.6929 -14.2221 -14.2221 -9.8574 -9.8574 -8.7309 -8.7309 -8.7308 -8.7308 -3.1915 -3.1915 -1.8967 -1.8967 -1.8543 -1.8543 1.2692 1.2692 1.3198 1.3198 1.3279 1.3279 1.6909 1.6909 1.8346 1.8346 1.8942 1.8942 2.3079 2.3079 2.3375 2.3375 2.3473 2.3473 10.8365 10.8365 10.9943 10.9943 11.0033 11.0033 12.5383 12.5383 k = 0.4052 0.4052 0.4052 ( 8753 PWs) bands (ev): -27.3258 -27.3258 -16.7169 -16.7169 -16.6962 -16.6962 -16.6957 -16.6957 -14.2213 -14.2213 -9.8481 -9.8481 -8.7205 -8.7205 -8.7204 -8.7204 -3.1988 -3.1988 -1.9055 -1.9055 -1.8692 -1.8692 1.2518 1.2518 1.3026 1.3026 1.3096 1.3096 1.6981 1.6981 1.8418 1.8418 1.8963 1.8963 2.3149 2.3149 2.3439 2.3439 2.3527 2.3527 10.8306 10.8306 10.9692 10.9692 10.9771 10.9771 12.5996 12.5996 k = 0.4138 0.4138 0.4138 ( 8741 PWs) bands (ev): -27.3253 -27.3253 -16.7197 -16.7197 -16.6986 -16.6986 -16.6982 -16.6982 -14.2206 -14.2206 -9.8395 -9.8395 -8.7108 -8.7108 -8.7107 -8.7107 -3.2057 -3.2057 -1.9138 -1.9138 -1.8831 -1.8831 1.2358 1.2358 1.2868 1.2868 1.2926 1.2926 1.7043 1.7043 1.8498 1.8498 1.8983 1.8983 2.3214 2.3214 2.3502 2.3502 2.3578 2.3578 10.8260 10.8260 10.9453 10.9453 10.9522 10.9522 12.6572 12.6572 k = 0.4224 0.4224 0.4224 ( 8738 PWs) bands (ev): -27.3248 -27.3248 -16.7223 -16.7223 -16.7009 -16.7009 -16.7005 -16.7005 -14.2199 -14.2199 -9.8316 -9.8316 -8.7020 -8.7020 -8.7019 -8.7019 -3.2122 -3.2122 -1.9213 -1.9213 -1.8961 -1.8961 1.2211 1.2211 1.2724 1.2724 1.2772 1.2772 1.7095 1.7095 1.8581 1.8581 1.9001 1.9001 2.3275 2.3275 2.3561 2.3561 2.3626 2.3626 10.8227 10.8227 10.9228 10.9228 10.9288 10.9288 12.7104 12.7104 k = 0.4310 0.4310 0.4310 ( 8732 PWs) bands (ev): -27.3245 -27.3245 -16.7246 -16.7246 -16.7029 -16.7029 -16.7026 -16.7026 -14.2193 -14.2193 -9.8245 -9.8245 -8.6940 -8.6940 -8.6939 -8.6939 -3.2181 -3.2181 -1.9282 -1.9282 -1.9080 -1.9080 1.2078 1.2078 1.2594 1.2594 1.2632 1.2632 1.7138 1.7138 1.8667 1.8667 1.9017 1.9017 2.3331 2.3331 2.3617 2.3617 2.3669 2.3669 10.8204 10.8204 10.9021 10.9021 10.9073 10.9073 12.7583 12.7583 k = 0.4397 0.4397 0.4397 ( 8732 PWs) bands (ev): -27.3241 -27.3241 -16.7266 -16.7266 -16.7047 -16.7047 -16.7045 -16.7045 -14.2187 -14.2187 -9.8181 -9.8181 -8.6869 -8.6869 -8.6868 -8.6868 -3.2234 -3.2234 -1.9343 -1.9343 -1.9186 -1.9186 1.1959 1.1959 1.2479 1.2479 1.2508 1.2508 1.7174 1.7174 1.8750 1.8750 1.9031 1.9031 2.3381 2.3381 2.3668 2.3668 2.3709 2.3709 10.8190 10.8190 10.8832 10.8832 10.8878 10.8878 12.8005 12.8005 k = 0.4483 0.4483 0.4483 ( 8711 PWs) bands (ev): -27.3238 -27.3238 -16.7284 -16.7284 -16.7063 -16.7063 -16.7061 -16.7061 -14.2182 -14.2182 -9.8126 -9.8126 -8.6806 -8.6806 -8.6806 -8.6806 -3.2281 -3.2281 -1.9397 -1.9397 -1.9281 -1.9281 1.1856 1.1856 1.2378 1.2378 1.2400 1.2400 1.7202 1.7202 1.8829 1.8829 1.9044 1.9044 2.3425 2.3425 2.3713 2.3713 2.3744 2.3744 10.8183 10.8183 10.8665 10.8665 10.8705 10.8705 12.8367 12.8367 k = 0.4569 0.4569 0.4569 ( 8699 PWs) bands (ev): -27.3235 -27.3235 -16.7300 -16.7300 -16.7076 -16.7076 -16.7075 -16.7075 -14.2177 -14.2177 -9.8079 -9.8079 -8.6753 -8.6753 -8.6753 -8.6753 -3.2321 -3.2321 -1.9443 -1.9443 -1.9361 -1.9361 1.1768 1.1768 1.2292 1.2292 1.2308 1.2308 1.7224 1.7224 1.8900 1.8900 1.9054 1.9054 2.3462 2.3462 2.3753 2.3753 2.3775 2.3775 10.8181 10.8181 10.8521 10.8521 10.8556 10.8556 12.8668 12.8668 k = 0.4655 0.4655 0.4655 ( 8681 PWs) bands (ev): -27.3233 -27.3233 -16.7312 -16.7312 -16.7087 -16.7087 -16.7086 -16.7086 -14.2174 -14.2174 -9.8040 -9.8040 -8.6710 -8.6710 -8.6709 -8.6709 -3.2355 -3.2355 -1.9481 -1.9481 -1.9428 -1.9428 1.1696 1.1696 1.2222 1.2222 1.2232 1.2232 1.7242 1.7242 1.8962 1.8962 1.9063 1.9063 2.3493 2.3493 2.3786 2.3786 2.3801 2.3801 10.8183 10.8183 10.8401 10.8401 10.8432 10.8432 12.8909 12.8909 k = 0.4741 0.4741 0.4741 ( 8690 PWs) bands (ev): -27.3232 -27.3232 -16.7322 -16.7322 -16.7096 -16.7096 -16.7095 -16.7095 -14.2171 -14.2171 -9.8010 -9.8010 -8.6676 -8.6676 -8.6675 -8.6675 -3.2381 -3.2381 -1.9511 -1.9511 -1.9481 -1.9481 1.1639 1.1639 1.2167 1.2167 1.2173 1.2173 1.7254 1.7254 1.9012 1.9012 1.9070 1.9070 2.3517 2.3517 2.3813 2.3813 2.3821 2.3821 10.8185 10.8185 10.8306 10.8306 10.8335 10.8335 12.9093 12.9093 k = 0.4828 0.4828 0.4828 ( 8708 PWs) bands (ev): -27.3230 -27.3230 -16.7329 -16.7329 -16.7102 -16.7102 -16.7102 -16.7102 -14.2168 -14.2168 -9.7988 -9.7988 -8.6651 -8.6651 -8.6651 -8.6651 -3.2400 -3.2400 -1.9532 -1.9532 -1.9519 -1.9519 1.1598 1.1598 1.2128 1.2128 1.2130 1.2130 1.7263 1.7263 1.9048 1.9048 1.9075 1.9075 2.3534 2.3534 2.3832 2.3832 2.3836 2.3836 10.8187 10.8187 10.8238 10.8238 10.8267 10.8267 12.9223 12.9223 k = 0.4914 0.4914 0.4914 ( 8744 PWs) bands (ev): -27.3230 -27.3230 -16.7333 -16.7333 -16.7106 -16.7106 -16.7106 -16.7106 -14.2167 -14.2167 -9.7975 -9.7975 -8.6636 -8.6636 -8.6636 -8.6636 -3.2412 -3.2412 -1.9545 -1.9545 -1.9542 -1.9542 1.1574 1.1574 1.2104 1.2104 1.2105 1.2105 1.7268 1.7268 1.9071 1.9071 1.9077 1.9077 2.3545 2.3545 2.3844 2.3844 2.3845 2.3845 10.8185 10.8185 10.8197 10.8197 10.8228 10.8228 12.9300 12.9300 k = 0.5000 0.5000 0.5000 ( 8744 PWs) bands (ev): -27.3229 -27.3229 -16.7334 -16.7334 -16.7107 -16.7107 -16.7107 -16.7107 -14.2167 -14.2167 -9.7971 -9.7971 -8.6631 -8.6631 -8.6631 -8.6631 -3.2416 -3.2416 -1.9549 -1.9549 -1.9549 -1.9549 1.1566 1.1566 1.2096 1.2096 1.2096 1.2096 1.7270 1.7270 1.9078 1.9078 1.9078 1.9078 2.3548 2.3548 2.3848 2.3848 2.3848 2.3848 10.8183 10.8183 10.8183 10.8183 10.8218 10.8218 12.9326 12.9326 k = 0.5000 0.5000 0.5000 ( 8744 PWs) bands (ev): -27.3229 -27.3229 -16.7334 -16.7334 -16.7107 -16.7107 -16.7107 -16.7107 -14.2167 -14.2167 -9.7971 -9.7971 -8.6631 -8.6631 -8.6631 -8.6631 -3.2416 -3.2416 -1.9549 -1.9549 -1.9549 -1.9549 1.1566 1.1566 1.2096 1.2096 1.2096 1.2096 1.7270 1.7270 1.9078 1.9078 1.9078 1.9078 2.3548 2.3548 2.3848 2.3848 2.3848 2.3848 10.8183 10.8183 10.8183 10.8183 10.8218 10.8218 12.9326 12.9326 k = 0.4894 0.5000 0.4894 ( 8744 PWs) bands (ev): -27.3230 -27.3230 -16.7333 -16.7333 -16.7106 -16.7106 -16.7105 -16.7105 -14.2167 -14.2167 -9.7975 -9.7975 -8.6639 -8.6639 -8.6634 -8.6634 -3.2412 -3.2412 -1.9545 -1.9545 -1.9541 -1.9541 1.1574 1.1574 1.2101 1.2101 1.2109 1.2109 1.7268 1.7268 1.9071 1.9071 1.9078 1.9078 2.3545 2.3545 2.3843 2.3843 2.3845 2.3845 10.8185 10.8185 10.8197 10.8197 10.8229 10.8229 12.9299 12.9299 k = 0.4787 0.5000 0.4787 ( 8720 PWs) bands (ev): -27.3230 -27.3230 -16.7329 -16.7329 -16.7104 -16.7104 -16.7099 -16.7099 -14.2169 -14.2169 -9.7988 -9.7988 -8.6661 -8.6661 -8.6642 -8.6642 -3.2400 -3.2400 -1.9533 -1.9533 -1.9518 -1.9518 1.1598 1.1598 1.2114 1.2114 1.2146 1.2146 1.7263 1.7263 1.9047 1.9047 1.9075 1.9075 2.3534 2.3534 2.3830 2.3830 2.3837 2.3837 10.8184 10.8184 10.8239 10.8239 10.8270 10.8270 12.9217 12.9217 k = 0.4681 0.5000 0.4681 ( 8688 PWs) bands (ev): -27.3232 -27.3232 -16.7322 -16.7322 -16.7101 -16.7101 -16.7089 -16.7089 -14.2171 -14.2171 -9.8011 -9.8011 -8.6697 -8.6697 -8.6655 -8.6655 -3.2381 -3.2381 -1.9512 -1.9512 -1.9478 -1.9478 1.1634 1.1634 1.2139 1.2139 1.2209 1.2209 1.7254 1.7254 1.9009 1.9009 1.9071 1.9071 2.3516 2.3516 2.3809 2.3809 2.3824 2.3824 10.8178 10.8178 10.8308 10.8308 10.8344 10.8344 12.9068 12.9068 k = 0.4574 0.5000 0.4574 ( 8688 PWs) bands (ev): -27.3233 -27.3233 -16.7313 -16.7313 -16.7096 -16.7096 -16.7076 -16.7076 -14.2174 -14.2174 -9.8041 -9.8041 -8.6748 -8.6748 -8.6673 -8.6673 -3.2354 -3.2354 -1.9483 -1.9483 -1.9424 -1.9424 1.1678 1.1678 1.2181 1.2181 1.2296 1.2296 1.7241 1.7241 1.8958 1.8958 1.9065 1.9065 2.3491 2.3491 2.3780 2.3780 2.3806 2.3806 10.8168 10.8168 10.8403 10.8403 10.8449 10.8449 12.8843 12.8843 k = 0.4468 0.5000 0.4468 ( 8706 PWs) bands (ev): -27.3235 -27.3235 -16.7302 -16.7302 -16.7089 -16.7089 -16.7059 -16.7059 -14.2178 -14.2178 -9.8081 -9.8081 -8.6813 -8.6813 -8.6696 -8.6696 -3.2320 -3.2320 -1.9446 -1.9446 -1.9354 -1.9354 1.1723 1.1723 1.2246 1.2246 1.2407 1.2407 1.7222 1.7222 1.8893 1.8893 1.9058 1.9058 2.3458 2.3458 2.3744 2.3744 2.3784 2.3784 10.8157 10.8157 10.8524 10.8524 10.8585 10.8585 12.8535 12.8535 k = 0.4362 0.5000 0.4362 ( 8714 PWs) bands (ev): -27.3238 -27.3238 -16.7290 -16.7290 -16.7079 -16.7079 -16.7038 -16.7038 -14.2182 -14.2182 -9.8129 -9.8129 -8.6892 -8.6892 -8.6723 -8.6723 -3.2279 -3.2279 -1.9401 -1.9401 -1.9270 -1.9270 1.1762 1.1762 1.2339 1.2339 1.2542 1.2542 1.7198 1.7198 1.8819 1.8819 1.9049 1.9049 2.3417 2.3417 2.3701 2.3701 2.3758 2.3758 10.8144 10.8144 10.8670 10.8670 10.8748 10.8748 12.8146 12.8146 k = 0.4255 0.5000 0.4255 ( 8734 PWs) bands (ev): -27.3241 -27.3241 -16.7278 -16.7278 -16.7066 -16.7066 -16.7013 -16.7013 -14.2187 -14.2187 -9.8185 -9.8185 -8.6984 -8.6984 -8.6755 -8.6755 -3.2231 -3.2231 -1.9349 -1.9349 -1.9172 -1.9172 1.1792 1.1792 1.2464 1.2464 1.2701 1.2701 1.7166 1.7166 1.8736 1.8736 1.9040 1.9040 2.3368 2.3368 2.3653 2.3653 2.3728 2.3728 10.8132 10.8132 10.8841 10.8841 10.8937 10.8937 12.7682 12.7682 k = 0.4149 0.5000 0.4149 ( 8718 PWs) bands (ev): -27.3245 -27.3245 -16.7265 -16.7265 -16.7049 -16.7049 -16.6985 -16.6985 -14.2193 -14.2193 -9.8250 -9.8250 -8.7088 -8.7088 -8.6791 -8.6791 -3.2177 -3.2177 -1.9289 -1.9289 -1.9061 -1.9061 1.1814 1.1814 1.2620 1.2620 1.2882 1.2882 1.7126 1.7126 1.8649 1.8649 1.9030 1.9030 2.3310 2.3310 2.3601 2.3601 2.3695 2.3695 10.8122 10.8122 10.9037 10.9037 10.9151 10.9151 12.7153 12.7153 k = 0.4043 0.5000 0.4043 ( 8726 PWs) bands (ev): -27.3249 -27.3249 -16.7254 -16.7254 -16.7027 -16.7027 -16.6953 -16.6953 -14.2200 -14.2200 -9.8323 -9.8323 -8.7206 -8.7206 -8.6831 -8.6831 -3.2118 -3.2118 -1.9222 -1.9222 -1.8938 -1.8938 1.1828 1.1828 1.2804 1.2804 1.3085 1.3085 1.7074 1.7074 1.8561 1.8561 1.9019 1.9019 2.3243 2.3243 2.3546 2.3546 2.3659 2.3659 10.8114 10.8114 10.9258 10.9258 10.9386 10.9386 12.6571 12.6571 k = 0.3936 0.5000 0.3936 ( 8734 PWs) bands (ev): -27.3253 -27.3253 -16.7245 -16.7245 -16.7001 -16.7001 -16.6918 -16.6918 -14.2207 -14.2207 -9.8403 -9.8403 -8.7334 -8.7334 -8.6874 -8.6874 -3.2053 -3.2053 -1.9148 -1.9148 -1.8803 -1.8803 1.1837 1.1837 1.3014 1.3014 1.3309 1.3309 1.7011 1.7011 1.8475 1.8475 1.9008 1.9008 2.3167 2.3167 2.3489 2.3489 2.3619 2.3619 10.8110 10.8110 10.9502 10.9502 10.9642 10.9642 12.5945 12.5945 k = 0.3830 0.5000 0.3830 ( 8746 PWs) bands (ev): -27.3258 -27.3258 -16.7238 -16.7238 -16.6969 -16.6969 -16.6880 -16.6880 -14.2215 -14.2215 -9.8492 -9.8492 -8.7474 -8.7474 -8.6921 -8.6921 -3.1983 -3.1983 -1.9068 -1.9068 -1.8657 -1.8657 1.1843 1.1843 1.3247 1.3247 1.3554 1.3554 1.6933 1.6933 1.8396 1.8396 1.8997 1.8997 2.3081 2.3081 2.3431 2.3431 2.3576 2.3576 10.8112 10.8112 10.9769 10.9769 10.9916 10.9916 12.5284 12.5284 k = 0.3723 0.5000 0.3723 ( 8746 PWs) bands (ev): -27.3263 -27.3263 -16.7232 -16.7232 -16.6933 -16.6933 -16.6839 -16.6839 -14.2222 -14.2222 -9.8587 -9.8587 -8.7625 -8.7625 -8.6970 -8.6970 -3.1909 -3.1909 -1.8982 -1.8982 -1.8503 -1.8503 1.1846 1.1846 1.3500 1.3500 1.3818 1.3818 1.6840 1.6840 1.8325 1.8325 1.8987 1.8987 2.2988 2.2988 2.3371 2.3371 2.3530 2.3530 10.8121 10.8121 11.0058 11.0058 11.0206 11.0206 12.4594 12.4594 k = 0.3617 0.5000 0.3617 ( 8738 PWs) bands (ev): -27.3268 -27.3268 -16.7228 -16.7228 -16.6892 -16.6892 -16.6795 -16.6795 -14.2231 -14.2231 -9.8690 -9.8690 -8.7785 -8.7785 -8.7021 -8.7021 -3.1831 -3.1831 -1.8890 -1.8890 -1.8340 -1.8340 1.1847 1.1847 1.3773 1.3773 1.4100 1.4100 1.6734 1.6734 1.8267 1.8267 1.8978 1.8978 2.2886 2.2886 2.3312 2.3312 2.3480 2.3480 10.8139 10.8139 11.0366 11.0366 11.0511 11.0511 12.3882 12.3882 k = 0.3511 0.5000 0.3511 ( 8734 PWs) bands (ev): -27.3274 -27.3274 -16.7225 -16.7225 -16.6847 -16.6847 -16.6748 -16.6748 -14.2239 -14.2239 -9.8799 -9.8799 -8.7953 -8.7953 -8.7075 -8.7075 -3.1750 -3.1750 -1.8793 -1.8793 -1.8170 -1.8170 1.1847 1.1847 1.4062 1.4062 1.4399 1.4399 1.6615 1.6615 1.8220 1.8220 1.8971 1.8971 2.2777 2.2777 2.3252 2.3252 2.3427 2.3427 10.8166 10.8166 11.0693 11.0693 11.0830 11.0830 12.3152 12.3152 k = 0.3404 0.5000 0.3404 ( 8742 PWs) bands (ev): -27.3280 -27.3280 -16.7224 -16.7224 -16.6798 -16.6798 -16.6699 -16.6699 -14.2247 -14.2247 -9.8914 -9.8914 -8.8130 -8.8130 -8.7130 -8.7130 -3.1667 -3.1667 -1.8692 -1.8692 -1.7995 -1.7995 1.1846 1.1846 1.4367 1.4367 1.4713 1.4713 1.6488 1.6488 1.8186 1.8186 1.8965 1.8965 2.2663 2.2663 2.3191 2.3191 2.3371 2.3371 10.8205 10.8205 11.1035 11.1035 11.1165 11.1165 12.2409 12.2409 k = 0.3298 0.5000 0.3298 ( 8738 PWs) bands (ev): -27.3286 -27.3286 -16.7223 -16.7223 -16.6746 -16.6746 -16.6647 -16.6647 -14.2256 -14.2256 -9.9035 -9.9035 -8.8314 -8.8314 -8.7186 -8.7186 -3.1581 -3.1581 -1.8586 -1.8586 -1.7816 -1.7816 1.1845 1.1845 1.4685 1.4685 1.5042 1.5042 1.6356 1.6356 1.8162 1.8162 1.8963 1.8963 2.2542 2.2542 2.3129 2.3129 2.3312 2.3312 10.8256 10.8256 11.1385 11.1385 11.1517 11.1517 12.1657 12.1657 k = 0.3191 0.5000 0.3191 ( 8730 PWs) bands (ev): -27.3293 -27.3293 -16.7224 -16.7224 -16.6692 -16.6692 -16.6594 -16.6594 -14.2264 -14.2264 -9.9162 -9.9162 -8.8504 -8.8504 -8.7243 -8.7243 -3.1494 -3.1494 -1.8476 -1.8476 -1.7635 -1.7635 1.1844 1.1844 1.5014 1.5014 1.5383 1.5383 1.6223 1.6223 1.8149 1.8149 1.8964 1.8964 2.2418 2.2418 2.3067 2.3067 2.3250 2.3250 10.8322 10.8322 11.1736 11.1736 11.1892 11.1892 12.0899 12.0899 k = 0.3085 0.5000 0.3085 ( 8730 PWs) bands (ev): -27.3299 -27.3299 -16.7225 -16.7225 -16.6635 -16.6635 -16.6538 -16.6538 -14.2273 -14.2273 -9.9293 -9.9293 -8.8700 -8.8700 -8.7300 -8.7300 -3.1407 -3.1407 -1.8363 -1.8363 -1.7452 -1.7452 1.1843 1.1843 1.5351 1.5351 1.5734 1.5734 1.6095 1.6095 1.8144 1.8144 1.8970 1.8970 2.2290 2.2290 2.3003 2.3003 2.3184 2.3184 10.8402 10.8402 11.2085 11.2085 11.2291 11.2291 12.0138 12.0138 k = 0.2979 0.5000 0.2979 ( 8742 PWs) bands (ev): -27.3306 -27.3306 -16.7226 -16.7226 -16.6576 -16.6576 -16.6481 -16.6481 -14.2281 -14.2281 -9.9429 -9.9429 -8.8900 -8.8900 -8.7358 -8.7358 -3.1319 -3.1319 -1.8248 -1.8248 -1.7270 -1.7270 1.1842 1.1842 1.5686 1.5686 1.5981 1.5981 1.6096 1.6096 1.8146 1.8146 1.8982 1.8982 2.2160 2.2160 2.2936 2.2936 2.3116 2.3116 10.8499 10.8499 11.2430 11.2430 11.2710 11.2710 11.9379 11.9379 k = 0.2872 0.5000 0.2872 ( 8738 PWs) bands (ev): -27.3313 -27.3313 -16.7229 -16.7229 -16.6515 -16.6515 -16.6423 -16.6423 -14.2289 -14.2289 -9.9568 -9.9568 -8.9104 -8.9104 -8.7416 -8.7416 -3.1231 -3.1231 -1.8131 -1.8131 -1.7091 -1.7091 1.1841 1.1841 1.5822 1.5822 1.6085 1.6085 1.6461 1.6461 1.8155 1.8155 1.9002 1.9002 2.2028 2.2028 2.2868 2.2868 2.3046 2.3046 10.8614 10.8614 11.2771 11.2771 11.3148 11.3148 11.8626 11.8626 k = 0.2766 0.5000 0.2766 ( 8726 PWs) bands (ev): -27.3320 -27.3320 -16.7231 -16.7231 -16.6453 -16.6453 -16.6363 -16.6363 -14.2296 -14.2296 -9.9710 -9.9710 -8.9310 -8.9310 -8.7473 -8.7473 -3.1144 -3.1144 -1.8012 -1.8012 -1.6914 -1.6914 1.1841 1.1841 1.5737 1.5737 1.6424 1.6424 1.6830 1.6830 1.8169 1.8169 1.9031 1.9031 2.1896 2.1896 2.2796 2.2796 2.2974 2.2974 10.8748 10.8748 11.3104 11.3104 11.3601 11.3601 11.7884 11.7884 k = 0.2660 0.5000 0.2660 ( 8742 PWs) bands (ev): -27.3328 -27.3328 -16.7234 -16.7234 -16.6389 -16.6389 -16.6302 -16.6302 -14.2304 -14.2304 -9.9855 -9.9855 -8.9518 -8.9518 -8.7529 -8.7529 -3.1058 -3.1058 -1.7892 -1.7892 -1.6743 -1.6743 1.1842 1.1842 1.5655 1.5655 1.6774 1.6774 1.7199 1.7199 1.8189 1.8189 1.9075 1.9075 2.1765 2.1765 2.2720 2.2720 2.2900 2.2900 10.8901 10.8901 11.3420 11.3420 11.4067 11.4067 11.7165 11.7165 k = 0.2553 0.5000 0.2553 ( 8742 PWs) bands (ev): -27.3335 -27.3335 -16.7238 -16.7238 -16.6325 -16.6325 -16.6241 -16.6241 -14.2310 -14.2310 -10.0002 -10.0002 -8.9727 -8.9727 -8.7584 -8.7584 -3.0974 -3.0974 -1.7772 -1.7772 -1.6577 -1.6577 1.1843 1.1843 1.5590 1.5590 1.7119 1.7119 1.7564 1.7564 1.8213 1.8213 1.9137 1.9137 2.1637 2.1637 2.2640 2.2640 2.2825 2.2825 10.9076 10.9076 11.3697 11.3697 11.4546 11.4546 11.6491 11.6491 k = 0.2447 0.5000 0.2447 ( 8740 PWs) bands (ev): -27.3342 -27.3342 -16.7242 -16.7242 -16.6261 -16.6261 -16.6179 -16.6179 -14.2317 -14.2317 -10.0150 -10.0150 -8.9935 -8.9935 -8.7638 -8.7638 -3.0892 -3.0892 -1.7652 -1.7652 -1.6419 -1.6419 1.1846 1.1846 1.5545 1.5545 1.7448 1.7448 1.7920 1.7920 1.8243 1.8243 1.9226 1.9226 2.1513 2.1513 2.2555 2.2555 2.2749 2.2749 10.9272 10.9272 11.3878 11.3878 11.5035 11.5035 11.5922 11.5922 k = 0.2340 0.5000 0.2340 ( 8732 PWs) bands (ev): -27.3349 -27.3349 -16.7246 -16.7246 -16.6196 -16.6196 -16.6117 -16.6117 -14.2323 -14.2323 -10.0299 -10.0299 -9.0143 -9.0143 -8.7691 -8.7691 -3.0813 -3.0813 -1.7534 -1.7534 -1.6268 -1.6268 1.1849 1.1849 1.5521 1.5521 1.7749 1.7749 1.8248 1.8248 1.8296 1.8296 1.9352 1.9352 2.1397 2.1397 2.2465 2.2465 2.2672 2.2672 10.9492 10.9492 11.3831 11.3831 11.5512 11.5512 11.5603 11.5603 k = 0.2234 0.5000 0.2234 ( 8744 PWs) bands (ev): -27.3357 -27.3357 -16.7250 -16.7250 -16.6132 -16.6132 -16.6055 -16.6055 -14.2328 -14.2328 -10.0447 -10.0447 -9.0348 -9.0348 -8.7742 -8.7742 -3.0736 -3.0736 -1.7416 -1.7416 -1.6127 -1.6127 1.1854 1.1854 1.5520 1.5520 1.8002 1.8002 1.8318 1.8318 1.8601 1.8601 1.9524 1.9524 2.1291 2.1291 2.2370 2.2370 2.2594 2.2594 10.9736 10.9736 11.3465 11.3465 11.5529 11.5529 11.5983 11.5983 k = 0.2128 0.5000 0.2128 ( 8750 PWs) bands (ev): -27.3364 -27.3364 -16.7255 -16.7255 -16.6068 -16.6068 -16.5993 -16.5993 -14.2333 -14.2333 -10.0595 -10.0595 -9.0551 -9.0551 -8.7791 -8.7791 -3.0663 -3.0663 -1.7302 -1.7302 -1.5995 -1.5995 1.1860 1.1860 1.5543 1.5543 1.8187 1.8187 1.8384 1.8384 1.8919 1.8919 1.9740 1.9740 2.1205 2.1205 2.2270 2.2270 2.2514 2.2514 11.0004 11.0004 11.2906 11.2906 11.5282 11.5282 11.5957 11.5957 k = 0.2021 0.5000 0.2021 ( 8750 PWs) bands (ev): -27.3371 -27.3371 -16.7259 -16.7259 -16.6006 -16.6006 -16.5932 -16.5932 -14.2338 -14.2338 -10.0740 -10.0740 -9.0750 -9.0750 -8.7838 -8.7838 -3.0593 -3.0593 -1.7189 -1.7189 -1.5872 -1.5872 1.1866 1.1866 1.5590 1.5590 1.8295 1.8295 1.8478 1.8478 1.9224 1.9224 1.9986 1.9986 2.1150 2.1150 2.2165 2.2165 2.2433 2.2433 11.0298 11.0298 11.2278 11.2278 11.4705 11.4705 11.6217 11.6217 k = 0.1915 0.5000 0.1915 ( 8742 PWs) bands (ev): -27.3378 -27.3378 -16.7264 -16.7264 -16.5944 -16.5944 -16.5872 -16.5872 -14.2342 -14.2342 -10.0884 -10.0884 -9.0944 -9.0944 -8.7883 -8.7883 -3.0526 -3.0526 -1.7081 -1.7081 -1.5760 -1.5760 1.1874 1.1874 1.5661 1.5661 1.8360 1.8360 1.8577 1.8577 1.9502 1.9502 2.0237 2.0237 2.1150 2.1150 2.2057 2.2057 2.2349 2.2349 11.0617 11.0617 11.1630 11.1630 11.4103 11.4103 11.6561 11.6561 k = 0.1809 0.5000 0.1809 ( 8750 PWs) bands (ev): -27.3384 -27.3384 -16.7269 -16.7269 -16.5884 -16.5884 -16.5813 -16.5813 -14.2345 -14.2345 -10.1025 -10.1025 -9.1133 -9.1133 -8.7926 -8.7926 -3.0464 -3.0464 -1.6976 -1.6976 -1.5657 -1.5657 1.1883 1.1883 1.5754 1.5754 1.8412 1.8412 1.8664 1.8664 1.9728 1.9728 2.0472 2.0472 2.1236 2.1236 2.1944 2.1944 2.2262 2.2262 11.0936 11.0936 11.1012 11.1012 11.3516 11.3516 11.6939 11.6939 k = 0.1702 0.5000 0.1702 ( 8746 PWs) bands (ev): -27.3391 -27.3391 -16.7274 -16.7274 -16.5825 -16.5825 -16.5755 -16.5755 -14.2348 -14.2348 -10.1161 -10.1161 -9.1316 -9.1316 -8.7967 -8.7967 -3.0405 -3.0405 -1.6877 -1.6877 -1.5564 -1.5564 1.1892 1.1892 1.5870 1.5870 1.8463 1.8463 1.8740 1.8740 1.9868 1.9868 2.0700 2.0700 2.1416 2.1416 2.1827 2.1827 2.2173 2.2173 11.0345 11.0345 11.1342 11.1342 11.2951 11.2951 11.7339 11.7339 k = 0.1596 0.5000 0.1596 ( 8746 PWs) bands (ev): -27.3397 -27.3397 -16.7279 -16.7279 -16.5769 -16.5769 -16.5700 -16.5700 -14.2351 -14.2351 -10.1294 -10.1294 -9.1491 -9.1491 -8.8006 -8.8006 -3.0350 -3.0350 -1.6782 -1.6782 -1.5479 -1.5479 1.1902 1.1902 1.6007 1.6007 1.8514 1.8514 1.8806 1.8806 1.9919 1.9919 2.0947 2.0947 2.1658 2.1658 2.1709 2.1709 2.2083 2.2083 10.9728 10.9728 11.1744 11.1744 11.2411 11.2411 11.7757 11.7757 k = 0.1489 0.5000 0.1489 ( 8754 PWs) bands (ev): -27.3403 -27.3403 -16.7284 -16.7284 -16.5715 -16.5715 -16.5646 -16.5646 -14.2353 -14.2353 -10.1421 -10.1421 -9.1659 -9.1659 -8.8042 -8.8042 -3.0300 -3.0300 -1.6693 -1.6693 -1.5404 -1.5404 1.1913 1.1913 1.6163 1.6163 1.8567 1.8567 1.8866 1.8866 1.9908 1.9908 2.1211 2.1211 2.1585 2.1585 2.1898 2.1898 2.2025 2.2025 10.9131 10.9131 11.1898 11.1898 11.2176 11.2176 11.8191 11.8191 k = 0.1383 0.5000 0.1383 ( 8752 PWs) bands (ev): -27.3409 -27.3409 -16.7289 -16.7289 -16.5664 -16.5664 -16.5594 -16.5594 -14.2355 -14.2355 -10.1543 -10.1543 -9.1819 -9.1819 -8.8076 -8.8076 -3.0253 -3.0253 -1.6611 -1.6611 -1.5336 -1.5336 1.1924 1.1924 1.6336 1.6336 1.8622 1.8622 1.8922 1.8922 1.9865 1.9865 2.1451 2.1451 2.1490 2.1490 2.1865 2.1865 2.2244 2.2244 10.8559 10.8559 11.1416 11.1416 11.2635 11.2635 11.8640 11.8640 k = 0.1277 0.5000 0.1277 ( 8752 PWs) bands (ev): -27.3414 -27.3414 -16.7293 -16.7293 -16.5615 -16.5615 -16.5545 -16.5545 -14.2356 -14.2356 -10.1658 -10.1658 -9.1969 -9.1969 -8.8107 -8.8107 -3.0210 -3.0210 -1.6535 -1.6535 -1.5276 -1.5276 1.1935 1.1935 1.6524 1.6524 1.8680 1.8680 1.8975 1.8975 1.9806 1.9806 2.1330 2.1330 2.1722 2.1722 2.1792 2.1792 2.2522 2.2522 10.8016 10.8016 11.0965 11.0965 11.3124 11.3124 11.9104 11.9104 k = 0.1170 0.5000 0.1170 ( 8762 PWs) bands (ev): -27.3419 -27.3419 -16.7298 -16.7298 -16.5570 -16.5570 -16.5499 -16.5499 -14.2357 -14.2357 -10.1766 -10.1766 -9.2110 -9.2110 -8.8136 -8.8136 -3.0172 -3.0172 -1.6466 -1.6466 -1.5222 -1.5222 1.1946 1.1946 1.6726 1.6726 1.8739 1.8739 1.9026 1.9026 1.9741 1.9741 2.1200 2.1200 2.1646 2.1646 2.2017 2.2017 2.2793 2.2793 10.7504 10.7504 11.0546 11.0546 11.3641 11.3641 11.9582 11.9582 k = 0.1064 0.5000 0.1064 ( 8766 PWs) bands (ev): -27.3424 -27.3424 -16.7302 -16.7302 -16.5527 -16.5527 -16.5456 -16.5456 -14.2358 -14.2358 -10.1867 -10.1867 -9.2241 -9.2241 -8.8162 -8.8162 -3.0137 -3.0137 -1.6404 -1.6404 -1.5174 -1.5174 1.1957 1.1957 1.6937 1.6937 1.8801 1.8801 1.9074 1.9074 1.9676 1.9676 2.1067 2.1067 2.1533 2.1533 2.2260 2.2260 2.3050 2.3050 10.7025 10.7025 11.0159 11.0159 11.4186 11.4186 12.0071 12.0071 k = 0.0957 0.5000 0.0957 ( 8766 PWs) bands (ev): -27.3428 -27.3428 -16.7306 -16.7306 -16.5488 -16.5488 -16.5416 -16.5416 -14.2358 -14.2358 -10.1960 -10.1960 -9.2361 -9.2361 -8.8186 -8.8186 -3.0106 -3.0106 -1.6349 -1.6349 -1.5132 -1.5132 1.1968 1.1968 1.7156 1.7156 1.8863 1.8863 1.9122 1.9122 1.9614 1.9614 2.0932 2.0932 2.1415 2.1415 2.2487 2.2487 2.3290 2.3290 10.6583 10.6583 10.9807 10.9807 11.4758 11.4758 12.0543 12.0543 k = 0.0851 0.5000 0.0851 ( 8758 PWs) bands (ev): -27.3432 -27.3432 -16.7309 -16.7309 -16.5453 -16.5453 -16.5380 -16.5380 -14.2359 -14.2359 -10.2045 -10.2045 -9.2469 -9.2469 -8.8207 -8.8207 -3.0079 -3.0079 -1.6301 -1.6301 -1.5095 -1.5095 1.1978 1.1978 1.7379 1.7379 1.8925 1.8925 1.9169 1.9169 1.9557 1.9557 2.0796 2.0796 2.1293 2.1293 2.2695 2.2695 2.3509 2.3509 10.6181 10.6181 10.9490 10.9490 11.5354 11.5354 12.0739 12.0739 k = 0.0745 0.5000 0.0745 ( 8754 PWs) bands (ev): -27.3436 -27.3436 -16.7312 -16.7312 -16.5422 -16.5422 -16.5348 -16.5348 -14.2359 -14.2359 -10.2120 -10.2120 -9.2566 -9.2566 -8.8226 -8.8226 -3.0055 -3.0055 -1.6260 -1.6260 -1.5062 -1.5062 1.1987 1.1987 1.7604 1.7604 1.8985 1.8985 1.9216 1.9216 1.9507 1.9507 2.0658 2.0658 2.1169 2.1169 2.2882 2.2882 2.3707 2.3707 10.5819 10.5819 10.9209 10.9209 11.5973 11.5973 12.0567 12.0567 k = 0.0638 0.5000 0.0638 ( 8750 PWs) bands (ev): -27.3439 -27.3439 -16.7315 -16.7315 -16.5394 -16.5394 -16.5319 -16.5319 -14.2359 -14.2359 -10.2187 -10.2187 -9.2650 -9.2650 -8.8242 -8.8242 -3.0035 -3.0035 -1.6225 -1.6225 -1.5033 -1.5033 1.1995 1.1995 1.7826 1.7826 1.9039 1.9039 1.9264 1.9264 1.9467 1.9467 2.0517 2.0517 2.1046 2.1046 2.3047 2.3047 2.3882 2.3882 10.5501 10.5501 10.8963 10.8963 11.6609 11.6609 12.0372 12.0372 k = 0.0532 0.5000 0.0532 ( 8752 PWs) bands (ev): -27.3441 -27.3441 -16.7318 -16.7318 -16.5370 -16.5370 -16.5295 -16.5295 -14.2359 -14.2359 -10.2243 -10.2243 -9.2723 -9.2723 -8.8256 -8.8256 -3.0018 -3.0018 -1.6197 -1.6197 -1.5009 -1.5009 1.2003 1.2003 1.8041 1.8041 1.9086 1.9086 1.9309 1.9309 1.9443 1.9443 2.0375 2.0375 2.0926 2.0926 2.3189 2.3189 2.4032 2.4032 10.5228 10.5228 10.8755 10.8755 11.7255 11.7255 12.0199 12.0199 k = 0.0426 0.5000 0.0426 ( 8752 PWs) bands (ev): -27.3443 -27.3443 -16.7320 -16.7320 -16.5351 -16.5351 -16.5275 -16.5275 -14.2359 -14.2359 -10.2290 -10.2290 -9.2782 -9.2782 -8.8267 -8.8267 -3.0005 -3.0005 -1.6174 -1.6174 -1.4990 -1.4990 1.2009 1.2009 1.8243 1.8243 1.9124 1.9124 1.9337 1.9337 1.9449 1.9449 2.0232 2.0232 2.0813 2.0813 2.3306 2.3306 2.4156 2.4156 10.5002 10.5002 10.8584 10.8584 11.7894 11.7894 12.0059 12.0059 k = 0.0319 0.5000 0.0319 ( 8750 PWs) bands (ev): -27.3445 -27.3445 -16.7322 -16.7322 -16.5336 -16.5336 -16.5259 -16.5259 -14.2359 -14.2359 -10.2327 -10.2327 -9.2829 -9.2829 -8.8276 -8.8276 -2.9994 -2.9994 -1.6157 -1.6157 -1.4974 -1.4974 1.2014 1.2014 1.8424 1.8424 1.9151 1.9151 1.9347 1.9347 1.9489 1.9489 2.0091 2.0091 2.0712 2.0712 2.3398 2.3398 2.4253 2.4253 10.4825 10.4825 10.8450 10.8450 11.8500 11.8500 11.9959 11.9959 k = 0.0213 0.5000 0.0213 ( 8750 PWs) bands (ev): -27.3446 -27.3446 -16.7323 -16.7323 -16.5325 -16.5325 -16.5247 -16.5247 -14.2359 -14.2359 -10.2353 -10.2353 -9.2862 -9.2862 -8.8282 -8.8282 -2.9987 -2.9987 -1.6145 -1.6145 -1.4963 -1.4963 1.2017 1.2017 1.8572 1.8572 1.9169 1.9169 1.9358 1.9358 1.9541 1.9541 1.9956 1.9956 2.0631 2.0631 2.3464 2.3464 2.4323 2.4323 10.4698 10.4698 10.8355 10.8355 11.9015 11.9015 11.9914 11.9914 k = 0.0106 0.5000 0.0106 ( 8750 PWs) bands (ev): -27.3447 -27.3447 -16.7323 -16.7323 -16.5318 -16.5318 -16.5241 -16.5241 -14.2359 -14.2359 -10.2369 -10.2369 -9.2882 -9.2882 -8.8286 -8.8286 -2.9982 -2.9982 -1.6138 -1.6138 -1.4957 -1.4957 1.2020 1.2020 1.8670 1.8670 1.9179 1.9179 1.9374 1.9374 1.9595 1.9595 1.9839 1.9839 2.0577 2.0577 2.3504 2.3504 2.4365 2.4365 10.4621 10.4621 10.8297 10.8297 11.9339 11.9339 11.9948 11.9948 k = 0.0000 0.5000-0.0000 ( 8778 PWs) bands (ev): -27.3447 -27.3447 -16.7324 -16.7324 -16.5316 -16.5316 -16.5238 -16.5238 -14.2359 -14.2359 -10.2374 -10.2374 -9.2889 -9.2889 -8.8287 -8.8287 -2.9981 -2.9981 -1.6136 -1.6136 -1.4954 -1.4954 1.2020 1.2020 1.8705 1.8705 1.9181 1.9181 1.9383 1.9383 1.9628 1.9628 1.9781 1.9781 2.0558 2.0558 2.3517 2.3517 2.4379 2.4379 10.4596 10.4596 10.8278 10.8278 11.9432 11.9432 11.9995 11.9995 k = 0.5000 0.5000-0.0000 ( 8724 PWs) bands (ev): -27.3338 -27.3338 -16.7289 -16.7289 -16.7137 -16.7137 -16.5253 -16.5253 -14.2364 -14.2364 -10.0643 -10.0643 -9.0029 -9.0029 -8.6747 -8.6747 -3.0686 -3.0686 -1.7776 -1.7776 -1.5009 -1.5009 1.1558 1.1558 1.2028 1.2028 1.2913 1.2913 1.8080 1.8080 1.8090 1.8090 2.1796 2.1796 2.1983 2.1983 2.3661 2.3661 2.3784 2.3784 10.5467 10.5467 11.0750 11.0750 11.4149 11.4149 11.4258 11.4258 k = 0.5000 0.5000 0.0147 ( 8740 PWs) bands (ev): -27.3338 -27.3338 -16.7289 -16.7289 -16.7137 -16.7137 -16.5257 -16.5257 -14.2364 -14.2364 -10.0636 -10.0636 -9.0024 -9.0024 -8.6747 -8.6747 -3.0689 -3.0689 -1.7780 -1.7780 -1.5021 -1.5021 1.1558 1.1558 1.2029 1.2029 1.2927 1.2927 1.8084 1.8084 1.8090 1.8090 2.1800 2.1800 2.1984 2.1984 2.3661 2.3661 2.3757 2.3757 10.5476 10.5476 11.0776 11.0776 11.4141 11.4141 11.4250 11.4250 k = 0.5000 0.5000 0.0294 ( 8756 PWs) bands (ev): -27.3337 -27.3337 -16.7289 -16.7289 -16.7137 -16.7137 -16.5270 -16.5270 -14.2362 -14.2362 -10.0615 -10.0615 -9.0008 -9.0008 -8.6746 -8.6746 -3.0700 -3.0700 -1.7792 -1.7792 -1.5056 -1.5056 1.1559 1.1559 1.2030 1.2030 1.2968 1.2968 1.8090 1.8090 1.8096 1.8096 2.1812 2.1812 2.1988 2.1988 2.3662 2.3662 2.3678 2.3678 10.5501 10.5501 11.0853 11.0853 11.4115 11.4115 11.4224 11.4224 k = 0.5000 0.5000 0.0441 ( 8732 PWs) bands (ev): -27.3336 -27.3336 -16.7288 -16.7288 -16.7137 -16.7137 -16.5291 -16.5291 -14.2360 -14.2360 -10.0579 -10.0579 -8.9981 -8.9981 -8.6745 -8.6745 -3.0718 -3.0718 -1.7812 -1.7812 -1.5115 -1.5115 1.1561 1.1561 1.2033 1.2033 1.3036 1.3036 1.8091 1.8091 1.8116 1.8116 2.1831 2.1831 2.1995 2.1995 2.3547 2.3547 2.3663 2.3663 10.5542 10.5542 11.0982 11.0982 11.4073 11.4073 11.4181 11.4181 k = 0.5000 0.5000 0.0588 ( 8732 PWs) bands (ev): -27.3335 -27.3335 -16.7288 -16.7288 -16.7136 -16.7136 -16.5321 -16.5321 -14.2357 -14.2357 -10.0530 -10.0530 -8.9944 -8.9944 -8.6743 -8.6743 -3.0744 -3.0744 -1.7840 -1.7840 -1.5197 -1.5197 1.1564 1.1564 1.2036 1.2036 1.3130 1.3130 1.8091 1.8091 1.8143 1.8143 2.1858 2.1858 2.2005 2.2005 2.3365 2.3365 2.3664 2.3664 10.5600 10.5600 11.1163 11.1163 11.4012 11.4012 11.4121 11.4121 k = 0.5000 0.5000 0.0735 ( 8732 PWs) bands (ev): -27.3333 -27.3333 -16.7288 -16.7288 -16.7136 -16.7136 -16.5358 -16.5358 -14.2354 -14.2354 -10.0468 -10.0468 -8.9896 -8.9896 -8.6741 -8.6741 -3.0776 -3.0776 -1.7875 -1.7875 -1.5300 -1.5300 1.1567 1.1567 1.2039 1.2039 1.3249 1.3249 1.8091 1.8091 1.8177 1.8177 2.1893 2.1893 2.2017 2.2017 2.3137 2.3137 2.3666 2.3666 10.5671 10.5671 11.1394 11.1394 11.3934 11.3934 11.4042 11.4042 k = 0.5000 0.5000 0.0882 ( 8728 PWs) bands (ev): -27.3330 -27.3330 -16.7287 -16.7287 -16.7135 -16.7135 -16.5403 -16.5403 -14.2349 -14.2349 -10.0394 -10.0394 -8.9838 -8.9838 -8.6738 -8.6738 -3.0814 -3.0814 -1.7917 -1.7917 -1.5422 -1.5422 1.1571 1.1571 1.2043 1.2043 1.3391 1.3391 1.8091 1.8091 1.8218 1.8218 2.1935 2.1935 2.2030 2.2030 2.2865 2.2865 2.3668 2.3668 10.5756 10.5756 11.1676 11.1676 11.3838 11.3838 11.3945 11.3945 k = 0.5000 0.5000 0.1029 ( 8728 PWs) bands (ev): -27.3327 -27.3327 -16.7287 -16.7287 -16.7134 -16.7134 -16.5456 -16.5456 -14.2344 -14.2344 -10.0309 -10.0309 -8.9769 -8.9769 -8.6735 -8.6735 -3.0859 -3.0859 -1.7966 -1.7966 -1.5562 -1.5562 1.1575 1.1575 1.2046 1.2046 1.3555 1.3555 1.8092 1.8092 1.8263 1.8263 2.1984 2.1984 2.2035 2.2035 2.2560 2.2560 2.3671 2.3671 10.5853 10.5853 11.2007 11.2007 11.3723 11.3723 11.3828 11.3828 k = 0.5000 0.5000 0.1176 ( 8736 PWs) bands (ev): -27.3324 -27.3324 -16.7286 -16.7286 -16.7133 -16.7133 -16.5514 -16.5514 -14.2338 -14.2338 -10.0214 -10.0214 -8.9690 -8.9690 -8.6732 -8.6732 -3.0910 -3.0910 -1.8021 -1.8021 -1.5719 -1.5719 1.1580 1.1580 1.2049 1.2049 1.3739 1.3739 1.8092 1.8092 1.8313 1.8313 2.1982 2.1982 2.2040 2.2040 2.2278 2.2278 2.3674 2.3674 10.5960 10.5960 11.2384 11.2384 11.3593 11.3593 11.3692 11.3692 k = 0.5000 0.5000 0.1324 ( 8760 PWs) bands (ev): -27.3321 -27.3321 -16.7285 -16.7285 -16.7132 -16.7132 -16.5579 -16.5579 -14.2332 -14.2332 -10.0110 -10.0110 -8.9601 -8.9601 -8.6728 -8.6728 -3.0966 -3.0966 -1.8081 -1.8081 -1.5889 -1.5889 1.1586 1.1586 1.2052 1.2052 1.3939 1.3939 1.8092 1.8092 1.8366 1.8366 2.1702 2.1702 2.2102 2.2102 2.2191 2.2191 2.3677 2.3677 10.6075 10.6075 11.2797 11.2797 11.3456 11.3456 11.3535 11.3535 k = 0.5000 0.5000 0.1471 ( 8764 PWs) bands (ev): -27.3317 -27.3317 -16.7284 -16.7284 -16.7131 -16.7131 -16.5650 -16.5650 -14.2325 -14.2325 -9.9999 -9.9999 -8.9501 -8.9501 -8.6724 -8.6724 -3.1027 -3.1027 -1.8146 -1.8146 -1.6072 -1.6072 1.1592 1.1592 1.2055 1.2055 1.4153 1.4153 1.8093 1.8093 1.8421 1.8421 2.1293 2.1293 2.2171 2.2171 2.2205 2.2205 2.3681 2.3681 10.6198 10.6198 11.3111 11.3111 11.3358 11.3358 11.3447 11.3447 k = 0.5000 0.5000 0.1618 ( 8772 PWs) bands (ev): -27.3313 -27.3313 -16.7284 -16.7284 -16.7130 -16.7130 -16.5725 -16.5725 -14.2318 -14.2318 -9.9882 -9.9882 -8.9392 -8.9392 -8.6720 -8.6720 -3.1093 -3.1093 -1.8216 -1.8216 -1.6264 -1.6264 1.1599 1.1599 1.2058 1.2058 1.4378 1.4378 1.8094 1.8094 1.8477 1.8477 2.0839 2.0839 2.2240 2.2240 2.2245 2.2245 2.3685 2.3685 10.6325 10.6325 11.3008 11.3008 11.3161 11.3161 11.3883 11.3883 k = 0.5000 0.5000 0.1765 ( 8764 PWs) bands (ev): -27.3308 -27.3308 -16.7283 -16.7283 -16.7129 -16.7129 -16.5804 -16.5804 -14.2310 -14.2310 -9.9760 -9.9760 -8.9274 -8.9274 -8.6715 -8.6715 -3.1163 -3.1163 -1.8290 -1.8290 -1.6464 -1.6464 1.1606 1.1606 1.2061 1.2061 1.4612 1.4612 1.8096 1.8096 1.8534 1.8534 2.0356 2.0356 2.2285 2.2285 2.2324 2.2324 2.3689 2.3689 10.6455 10.6455 11.2807 11.2807 11.2945 11.2945 11.4444 11.4444 k = 0.5000 0.5000 0.1912 ( 8756 PWs) bands (ev): -27.3304 -27.3304 -16.7282 -16.7282 -16.7128 -16.7128 -16.5887 -16.5887 -14.2301 -14.2301 -9.9635 -9.9635 -8.9146 -8.9146 -8.6710 -8.6710 -3.1236 -3.1236 -1.8367 -1.8367 -1.6670 -1.6670 1.1613 1.1613 1.2063 1.2063 1.4852 1.4852 1.8099 1.8099 1.8588 1.8588 1.9852 1.9852 2.2337 2.2337 2.2408 2.2408 2.3694 2.3694 10.6587 10.6587 11.2579 11.2579 11.2711 11.2711 11.5059 11.5059 k = 0.5000 0.5000 0.2059 ( 8764 PWs) bands (ev): -27.3299 -27.3299 -16.7281 -16.7281 -16.7126 -16.7126 -16.5972 -16.5972 -14.2293 -14.2293 -9.9508 -9.9508 -8.9011 -8.9011 -8.6705 -8.6705 -3.1311 -3.1311 -1.8446 -1.8446 -1.6879 -1.6879 1.1620 1.1620 1.2066 1.2066 1.5094 1.5094 1.8104 1.8104 1.8638 1.8638 1.9335 1.9335 2.2395 2.2395 2.2496 2.2496 2.3698 2.3698 10.6719 10.6719 11.2333 11.2333 11.2460 11.2460 11.5721 11.5721 k = 0.5000 0.5000 0.2206 ( 8760 PWs) bands (ev): -27.3294 -27.3294 -16.7281 -16.7281 -16.7125 -16.7125 -16.6059 -16.6059 -14.2284 -14.2284 -9.9381 -9.9381 -8.8868 -8.8868 -8.6700 -8.6700 -3.1389 -3.1389 -1.8526 -1.8526 -1.7089 -1.7089 1.1628 1.1628 1.2068 1.2068 1.5335 1.5335 1.8111 1.8111 1.8646 1.8646 1.8844 1.8844 2.2460 2.2460 2.2587 2.2587 2.3703 2.3703 10.6850 10.6850 11.2071 11.2071 11.2194 11.2194 11.6425 11.6425 k = 0.5000 0.5000 0.2353 ( 8768 PWs) bands (ev): -27.3289 -27.3289 -16.7280 -16.7280 -16.7124 -16.7124 -16.6147 -16.6147 -14.2275 -14.2275 -9.9254 -9.9254 -8.8719 -8.8719 -8.6695 -8.6695 -3.1468 -3.1468 -1.8608 -1.8608 -1.7300 -1.7300 1.1635 1.1635 1.2071 1.2071 1.5573 1.5573 1.8122 1.8122 1.8232 1.8232 1.8766 1.8766 2.2529 2.2529 2.2680 2.2680 2.3708 2.3708 10.6979 10.6979 11.1797 11.1797 11.1916 11.1916 11.7169 11.7169 k = 0.5000 0.5000 0.2500 ( 8772 PWs) bands (ev): -27.3284 -27.3284 -16.7280 -16.7280 -16.7122 -16.7122 -16.6235 -16.6235 -14.2266 -14.2266 -9.9129 -9.9129 -8.8565 -8.8565 -8.6689 -8.6689 -3.1547 -3.1547 -1.8690 -1.8690 -1.7508 -1.7508 1.1643 1.1643 1.2073 1.2073 1.5804 1.5804 1.7697 1.7697 1.8137 1.8137 1.8804 1.8804 2.2603 2.2603 2.2775 2.2775 2.3714 2.3714 10.7103 10.7103 11.1514 11.1514 11.1628 11.1628 11.7950 11.7950 k = 0.5000 0.5000 0.2647 ( 8748 PWs) bands (ev): -27.3279 -27.3279 -16.7279 -16.7279 -16.7121 -16.7121 -16.6323 -16.6323 -14.2257 -14.2257 -9.9008 -9.9008 -8.8407 -8.8407 -8.6684 -8.6684 -3.1627 -3.1627 -1.8771 -1.8771 -1.7712 -1.7712 1.1650 1.1650 1.2075 1.2075 1.6024 1.6024 1.7158 1.7158 1.8157 1.8157 1.8844 1.8844 2.2681 2.2681 2.2870 2.2870 2.3719 2.3719 10.7224 10.7224 11.1224 11.1224 11.1333 11.1333 11.8764 11.8764 k = 0.5000 0.5000 0.2794 ( 8752 PWs) bands (ev): -27.3274 -27.3274 -16.7279 -16.7279 -16.7119 -16.7119 -16.6409 -16.6409 -14.2248 -14.2248 -9.8890 -9.8890 -8.8246 -8.8246 -8.6679 -8.6679 -3.1707 -3.1707 -1.8852 -1.8852 -1.7912 -1.7912 1.1657 1.1657 1.2078 1.2078 1.6231 1.6231 1.6625 1.6625 1.8185 1.8185 1.8881 1.8881 2.2762 2.2762 2.2966 2.2966 2.3725 2.3725 10.7339 10.7339 11.0932 11.0932 11.1035 11.1035 11.9609 11.9609 k = 0.5000 0.5000 0.2941 ( 8744 PWs) bands (ev): -27.3269 -27.3269 -16.7279 -16.7279 -16.7118 -16.7118 -16.6493 -16.6493 -14.2239 -14.2239 -9.8778 -9.8778 -8.8084 -8.8084 -8.6674 -8.6674 -3.1784 -3.1784 -1.8930 -1.8930 -1.8104 -1.8104 1.1664 1.1664 1.2080 1.2080 1.6103 1.6103 1.6421 1.6421 1.8222 1.8222 1.8914 1.8914 2.2844 2.2844 2.3061 2.3061 2.3731 2.3731 10.7447 10.7447 11.0640 11.0640 11.0737 11.0737 12.0478 12.0478 k = 0.5000 0.5000 0.3088 ( 8752 PWs) bands (ev): -27.3264 -27.3264 -16.7280 -16.7280 -16.7117 -16.7117 -16.6574 -16.6574 -14.2230 -14.2230 -9.8671 -9.8671 -8.7922 -8.7922 -8.6668 -8.6668 -3.1860 -3.1860 -1.9006 -1.9006 -1.8288 -1.8288 1.1670 1.1670 1.2082 1.2082 1.5597 1.5597 1.6591 1.6591 1.8270 1.8270 1.8943 1.8943 2.2927 2.2927 2.3153 2.3153 2.3738 2.3738 10.7550 10.7550 11.0353 11.0353 11.0443 11.0443 12.1368 12.1368 k = 0.5000 0.5000 0.3235 ( 8752 PWs) bands (ev): -27.3260 -27.3260 -16.7281 -16.7281 -16.7115 -16.7115 -16.6652 -16.6652 -14.2222 -14.2222 -9.8570 -9.8570 -8.7762 -8.7762 -8.6664 -8.6664 -3.1934 -3.1934 -1.9079 -1.9079 -1.8463 -1.8463 1.1675 1.1675 1.2084 1.2084 1.5110 1.5110 1.6739 1.6739 1.8328 1.8328 1.8969 1.8969 2.3009 2.3009 2.3243 2.3243 2.3745 2.3745 10.7645 10.7645 11.0072 11.0072 11.0155 11.0155 12.2271 12.2271 k = 0.5000 0.5000 0.3382 ( 8732 PWs) bands (ev): -27.3255 -27.3255 -16.7283 -16.7283 -16.7114 -16.7114 -16.6725 -16.6725 -14.2214 -14.2214 -9.8476 -9.8476 -8.7607 -8.7607 -8.6659 -8.6659 -3.2004 -3.2004 -1.9148 -1.9148 -1.8628 -1.8628 1.1680 1.1680 1.2086 1.2086 1.4648 1.4648 1.6864 1.6864 1.8397 1.8397 1.8991 1.8991 2.3089 2.3089 2.3330 2.3330 2.3752 2.3752 10.7733 10.7733 10.9801 10.9801 10.9877 10.9877 12.3181 12.3181 k = 0.5000 0.5000 0.3529 ( 8732 PWs) bands (ev): -27.3251 -27.3251 -16.7285 -16.7285 -16.7113 -16.7113 -16.6794 -16.6794 -14.2206 -14.2206 -9.8390 -9.8390 -8.7457 -8.7457 -8.6654 -8.6654 -3.2070 -3.2070 -1.9214 -1.9214 -1.8781 -1.8781 1.1683 1.1683 1.2088 1.2088 1.4213 1.4213 1.6967 1.6967 1.8476 1.8476 1.9010 1.9010 2.3165 2.3165 2.3412 2.3412 2.3760 2.3760 10.7813 10.7813 10.9544 10.9544 10.9613 10.9613 12.4088 12.4088 k = 0.5000 0.5000 0.3676 ( 8724 PWs) bands (ev): -27.3247 -27.3247 -16.7288 -16.7288 -16.7112 -16.7112 -16.6856 -16.6856 -14.2199 -14.2199 -9.8311 -9.8311 -8.7315 -8.7315 -8.6650 -8.6650 -3.2132 -3.2132 -1.9274 -1.9274 -1.8922 -1.8922 1.1685 1.1685 1.2089 1.2089 1.3810 1.3810 1.7048 1.7048 1.8561 1.8561 1.9025 1.9025 2.3238 2.3238 2.3489 2.3489 2.3768 2.3768 10.7886 10.7886 10.9303 10.9303 10.9364 10.9364 12.4981 12.4981 k = 0.5000 0.5000 0.3824 ( 8732 PWs) bands (ev): -27.3244 -27.3244 -16.7292 -16.7292 -16.7111 -16.7111 -16.6912 -16.6912 -14.2193 -14.2193 -9.8240 -9.8240 -8.7182 -8.7182 -8.6647 -8.6647 -3.2188 -3.2188 -1.9330 -1.9330 -1.9051 -1.9051 1.1684 1.1684 1.2091 1.2091 1.3442 1.3442 1.7111 1.7111 1.8650 1.8650 1.9039 1.9039 2.3304 2.3304 2.3560 2.3560 2.3777 2.3777 10.7951 10.7951 10.9080 10.9080 10.9134 10.9134 12.5848 12.5848 k = 0.5000 0.5000 0.3971 ( 8724 PWs) bands (ev): -27.3240 -27.3240 -16.7297 -16.7297 -16.7110 -16.7110 -16.6961 -16.6961 -14.2187 -14.2187 -9.8177 -9.8177 -8.7060 -8.7060 -8.6643 -8.6643 -3.2240 -3.2240 -1.9380 -1.9380 -1.9165 -1.9165 1.1681 1.1681 1.2092 1.2092 1.3114 1.3114 1.7159 1.7159 1.8737 1.8737 1.9049 1.9049 2.3363 2.3363 2.3625 2.3625 2.3787 2.3787 10.8008 10.8008 10.8878 10.8878 10.8926 10.8926 12.6671 12.6671 k = 0.5000 0.5000 0.4118 ( 8736 PWs) bands (ev): -27.3238 -27.3238 -16.7302 -16.7302 -16.7109 -16.7109 -16.7003 -16.7003 -14.2182 -14.2182 -9.8123 -9.8123 -8.6951 -8.6951 -8.6640 -8.6640 -3.2285 -3.2285 -1.9424 -1.9424 -1.9266 -1.9266 1.1673 1.1673 1.2093 1.2093 1.2828 1.2828 1.7195 1.7195 1.8819 1.8819 1.9058 1.9058 2.3414 2.3414 2.3682 2.3682 2.3798 2.3798 10.8057 10.8057 10.8699 10.8699 10.8741 10.8741 12.7429 12.7429 k = 0.5000 0.5000 0.4265 ( 8712 PWs) bands (ev): -27.3235 -27.3235 -16.7309 -16.7309 -16.7108 -16.7108 -16.7037 -16.7037 -14.2177 -14.2177 -9.8076 -9.8076 -8.6857 -8.6857 -8.6637 -8.6637 -3.2324 -3.2324 -1.9461 -1.9461 -1.9351 -1.9351 1.1661 1.1661 1.2094 1.2094 1.2588 1.2588 1.7221 1.7221 1.8894 1.8894 1.9065 1.9065 2.3457 2.3457 2.3732 2.3732 2.3810 2.3810 10.8099 10.8099 10.8544 10.8544 10.8581 10.8581 12.8095 12.8095 k = 0.5000 0.5000 0.4412 ( 8680 PWs) bands (ev): -27.3233 -27.3233 -16.7317 -16.7317 -16.7108 -16.7108 -16.7064 -16.7064 -14.2173 -14.2173 -9.8038 -9.8038 -8.6777 -8.6777 -8.6635 -8.6635 -3.2357 -3.2357 -1.9493 -1.9493 -1.9422 -1.9422 1.1643 1.1643 1.2095 1.2095 1.2397 1.2397 1.7241 1.7241 1.8958 1.8958 1.9070 1.9070 2.3491 2.3491 2.3773 2.3773 2.3821 2.3821 10.8133 10.8133 10.8416 10.8416 10.8449 10.8449 12.8632 12.8632 k = 0.5000 0.5000 0.4559 ( 8696 PWs) bands (ev): -27.3231 -27.3231 -16.7323 -16.7323 -16.7107 -16.7107 -16.7083 -16.7083 -14.2171 -14.2171 -9.8009 -9.8009 -8.6714 -8.6714 -8.6634 -8.6634 -3.2382 -3.2382 -1.9517 -1.9517 -1.9478 -1.9478 1.1619 1.1619 1.2096 1.2096 1.2257 1.2257 1.7254 1.7254 1.9010 1.9010 1.9074 1.9074 2.3517 2.3517 2.3805 2.3805 2.3832 2.3832 10.8159 10.8159 10.8315 10.8315 10.8344 10.8344 12.9002 12.9002 k = 0.5000 0.5000 0.4706 ( 8712 PWs) bands (ev): -27.3230 -27.3230 -16.7329 -16.7329 -16.7107 -16.7107 -16.7097 -16.7097 -14.2168 -14.2168 -9.7988 -9.7988 -8.6668 -8.6668 -8.6632 -8.6632 -3.2401 -3.2401 -1.9535 -1.9535 -1.9517 -1.9517 1.1594 1.1594 1.2096 1.2096 1.2164 1.2164 1.7263 1.7263 1.9048 1.9048 1.9076 1.9076 2.3534 2.3534 2.3829 2.3829 2.3840 2.3840 10.8176 10.8176 10.8242 10.8242 10.8270 10.8270 12.9207 12.9207 k = 0.5000 0.5000 0.4853 ( 8744 PWs) bands (ev): -27.3230 -27.3230 -16.7333 -16.7333 -16.7107 -16.7107 -16.7104 -16.7104 -14.2167 -14.2167 -9.7975 -9.7975 -8.6641 -8.6641 -8.6632 -8.6632 -3.2412 -3.2412 -1.9546 -1.9546 -1.9541 -1.9541 1.1574 1.1574 1.2096 1.2096 1.2113 1.2113 1.7268 1.7268 1.9071 1.9071 1.9078 1.9078 2.3545 2.3545 2.3843 2.3843 2.3846 2.3846 10.8183 10.8183 10.8197 10.8197 10.8229 10.8229 12.9300 12.9300 k = 0.5000 0.5000 0.5000 ( 8744 PWs) bands (ev): -27.3229 -27.3229 -16.7334 -16.7334 -16.7107 -16.7107 -16.7107 -16.7107 -14.2167 -14.2167 -9.7971 -9.7971 -8.6631 -8.6631 -8.6631 -8.6631 -3.2416 -3.2416 -1.9549 -1.9549 -1.9549 -1.9549 1.1566 1.1566 1.2096 1.2096 1.2096 1.2096 1.7270 1.7270 1.9078 1.9078 1.9078 1.9078 2.3548 2.3548 2.3848 2.3848 2.3848 2.3848 10.8183 10.8183 10.8183 10.8183 10.8218 10.8218 12.9326 12.9326 Writing output data file CsSrF3.save init_run : 0.68s CPU 0.98s WALL ( 1 calls) electrons : 182.56s CPU 185.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 182.56s CPU 185.18s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.12s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 260 calls) cegterg : 168.07s CPU 169.56s WALL ( 439 calls) Called by sum_band: Called by *egterg: h_psi : 108.02s CPU 109.18s WALL ( 6614 calls) s_psi : 4.18s CPU 4.02s WALL ( 6614 calls) g_psi : 0.42s CPU 0.37s WALL ( 5915 calls) cdiaghg : 42.00s CPU 42.47s WALL ( 6175 calls) cegterg:over : 7.72s CPU 7.95s WALL ( 5915 calls) cegterg:upda : 8.62s CPU 8.64s WALL ( 5915 calls) cegterg:last : 4.16s CPU 4.25s WALL ( 959 calls) cdiaghg:chol : 2.54s CPU 2.45s WALL ( 6175 calls) cdiaghg:inve : 1.54s CPU 1.60s WALL ( 6175 calls) cdiaghg:para : 2.46s CPU 2.45s WALL ( 12350 calls) Called by h_psi: h_psi:vloc : 94.59s CPU 95.63s WALL ( 6614 calls) h_psi:vnl : 13.02s CPU 13.17s WALL ( 6614 calls) add_vuspsi : 7.14s CPU 7.18s WALL ( 6614 calls) General routines calbec : 5.87s CPU 5.97s WALL ( 6614 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 89.86s CPU 90.92s WALL ( 593440 calls) davcio : 0.22s CPU 0.30s WALL ( 520 calls) Parallel routines fft_scatter : 29.86s CPU 30.33s WALL ( 593455 calls) PWSCF : 3m21.72s CPU 3m42.93s WALL This run was terminated on: 17:36:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=