Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:33: 6 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./CsSnI3.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 48 13 2162 2162 313 Max 49 49 14 2169 2169 320 Sum 3513 3513 973 155955 155955 22743 bravais-lattice index = 14 lattice parameter (alat) = 11.7271 a.u. unit-cell volume = 1612.7566 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 11.727073 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Sn 14.00 118.71000 Sn( 1.00) I 7.00 126.90450 I( 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= 200 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0192308 -0.0000000), wk = 0.0050000 k( 3) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0050000 k( 4) = ( 0.0000000 0.0576923 -0.0000000), wk = 0.0050000 k( 5) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.0961538 -0.0000000), wk = 0.0050000 k( 7) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0050000 k( 8) = ( 0.0000000 0.1346154 -0.0000000), wk = 0.0050000 k( 9) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0050000 k( 10) = ( 0.0000000 0.1730769 -0.0000000), wk = 0.0050000 k( 11) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0050000 k( 12) = ( 0.0000000 0.2115385 -0.0000000), wk = 0.0050000 k( 13) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0050000 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0050000 k( 15) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0050000 k( 16) = ( 0.0000000 0.2884615 -0.0000000), wk = 0.0050000 k( 17) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0050000 k( 18) = ( 0.0000000 0.3269231 -0.0000000), wk = 0.0050000 k( 19) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0050000 k( 20) = ( 0.0000000 0.3653846 -0.0000000), wk = 0.0050000 k( 21) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0050000 k( 22) = ( 0.0000000 0.4038462 -0.0000000), wk = 0.0050000 k( 23) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0050000 k( 24) = ( 0.0000000 0.4423077 -0.0000000), wk = 0.0050000 k( 25) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0050000 k( 26) = ( 0.0000000 0.4807692 -0.0000000), wk = 0.0050000 k( 27) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0050000 k( 28) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0050000 k( 29) = ( 0.0192308 0.5000000 -0.0000000), wk = 0.0050000 k( 30) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0050000 k( 31) = ( 0.0576923 0.5000000 -0.0000000), wk = 0.0050000 k( 32) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0050000 k( 33) = ( 0.0961538 0.5000000 -0.0000000), wk = 0.0050000 k( 34) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0050000 k( 35) = ( 0.1346154 0.5000000 -0.0000000), wk = 0.0050000 k( 36) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0050000 k( 37) = ( 0.1730769 0.5000000 -0.0000000), wk = 0.0050000 k( 38) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0050000 k( 39) = ( 0.2115385 0.5000000 -0.0000000), wk = 0.0050000 k( 40) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0050000 k( 41) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0050000 k( 42) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0050000 k( 43) = ( 0.2884615 0.5000000 -0.0000000), wk = 0.0050000 k( 44) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0050000 k( 45) = ( 0.3269231 0.5000000 -0.0000000), wk = 0.0050000 k( 46) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0050000 k( 47) = ( 0.3653846 0.5000000 -0.0000000), wk = 0.0050000 k( 48) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0050000 k( 49) = ( 0.4038462 0.5000000 -0.0000000), wk = 0.0050000 k( 50) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0050000 k( 51) = ( 0.4423077 0.5000000 -0.0000000), wk = 0.0050000 k( 52) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0050000 k( 53) = ( 0.4807692 0.5000000 -0.0000000), wk = 0.0050000 k( 54) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0050000 k( 55) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0050000 k( 56) = ( 0.4861111 0.4861111 -0.0000000), wk = 0.0050000 k( 57) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0050000 k( 58) = ( 0.4583333 0.4583333 -0.0000000), wk = 0.0050000 k( 59) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0050000 k( 60) = ( 0.4305556 0.4305556 -0.0000000), wk = 0.0050000 k( 61) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0050000 k( 62) = ( 0.4027778 0.4027778 -0.0000000), wk = 0.0050000 k( 63) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0050000 k( 64) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0050000 k( 65) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0050000 k( 66) = ( 0.3472222 0.3472222 -0.0000000), wk = 0.0050000 k( 67) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0050000 k( 68) = ( 0.3194444 0.3194444 -0.0000000), wk = 0.0050000 k( 69) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0050000 k( 70) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0050000 k( 71) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0050000 k( 72) = ( 0.2638889 0.2638889 -0.0000000), wk = 0.0050000 k( 73) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0050000 k( 74) = ( 0.2361111 0.2361111 -0.0000000), wk = 0.0050000 k( 75) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0050000 k( 76) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0050000 k( 77) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0050000 k( 78) = ( 0.1805556 0.1805556 -0.0000000), wk = 0.0050000 k( 79) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0050000 k( 80) = ( 0.1527778 0.1527778 -0.0000000), wk = 0.0050000 k( 81) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0050000 k( 82) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0050000 k( 83) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0050000 k( 84) = ( 0.0972222 0.0972222 -0.0000000), wk = 0.0050000 k( 85) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0050000 k( 86) = ( 0.0694444 0.0694444 -0.0000000), wk = 0.0050000 k( 87) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0050000 k( 88) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0050000 k( 89) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0050000 k( 90) = ( 0.0138889 0.0138889 -0.0000000), wk = 0.0050000 k( 91) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 92) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 93) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0050000 k( 94) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0050000 k( 95) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0050000 k( 96) = ( 0.0454546 0.0454545 0.0454545), wk = 0.0050000 k( 97) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0050000 k( 98) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0050000 k( 99) = ( 0.0795455 0.0795454 0.0795454), wk = 0.0050000 k( 100) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0050000 k( 101) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0050000 k( 102) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0050000 k( 103) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0050000 k( 104) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0050000 k( 105) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0050000 k( 106) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0050000 k( 107) = ( 0.1704546 0.1704545 0.1704545), wk = 0.0050000 k( 108) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0050000 k( 109) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0050000 k( 110) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0050000 k( 111) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0050000 k( 112) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0050000 k( 113) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0050000 k( 114) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0050000 k( 115) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0050000 k( 116) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0050000 k( 117) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0050000 k( 118) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0050000 k( 119) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0050000 k( 120) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0050000 k( 121) = ( 0.3295455 0.3295454 0.3295454), wk = 0.0050000 k( 122) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0050000 k( 123) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0050000 k( 124) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0050000 k( 125) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0050000 k( 126) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0050000 k( 127) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0050000 k( 128) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0050000 k( 129) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0050000 k( 130) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0050000 k( 131) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0050000 k( 132) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0050000 k( 133) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0050000 k( 134) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0050000 k( 135) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0050000 k( 136) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050000 k( 137) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050000 k( 138) = ( 0.4861111 0.5000000 0.4861111), wk = 0.0050000 k( 139) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0050000 k( 140) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0050000 k( 141) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0050000 k( 142) = ( 0.4305556 0.5000000 0.4305556), wk = 0.0050000 k( 143) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0050000 k( 144) = ( 0.4027778 0.5000000 0.4027778), wk = 0.0050000 k( 145) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0050000 k( 146) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0050000 k( 147) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0050000 k( 148) = ( 0.3472222 0.5000000 0.3472222), wk = 0.0050000 k( 149) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0050000 k( 150) = ( 0.3194444 0.5000000 0.3194444), wk = 0.0050000 k( 151) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0050000 k( 152) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0050000 k( 153) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0050000 k( 154) = ( 0.2638889 0.5000000 0.2638889), wk = 0.0050000 k( 155) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0050000 k( 156) = ( 0.2361111 0.5000000 0.2361111), wk = 0.0050000 k( 157) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0050000 k( 158) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0050000 k( 159) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0050000 k( 160) = ( 0.1805556 0.5000000 0.1805556), wk = 0.0050000 k( 161) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0050000 k( 162) = ( 0.1527778 0.5000000 0.1527778), wk = 0.0050000 k( 163) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0050000 k( 164) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0050000 k( 165) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0050000 k( 166) = ( 0.0972222 0.5000000 0.0972222), wk = 0.0050000 k( 167) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0050000 k( 168) = ( 0.0694444 0.5000000 0.0694444), wk = 0.0050000 k( 169) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0050000 k( 170) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0050000 k( 171) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0050000 k( 172) = ( 0.0138889 0.5000000 0.0138889), wk = 0.0050000 k( 173) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0050000 k( 174) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0050000 k( 175) = ( 0.5000000 0.5000000 0.0192308), wk = 0.0050000 k( 176) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0050000 k( 177) = ( 0.5000000 0.5000000 0.0576923), wk = 0.0050000 k( 178) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0050000 k( 179) = ( 0.5000000 0.5000000 0.0961538), wk = 0.0050000 k( 180) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0050000 k( 181) = ( 0.5000000 0.5000000 0.1346154), wk = 0.0050000 k( 182) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0050000 k( 183) = ( 0.5000000 0.5000000 0.1730769), wk = 0.0050000 k( 184) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0050000 k( 185) = ( 0.5000000 0.5000000 0.2115385), wk = 0.0050000 k( 186) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0050000 k( 187) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0050000 k( 188) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0050000 k( 189) = ( 0.5000000 0.5000000 0.2884615), wk = 0.0050000 k( 190) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0050000 k( 191) = ( 0.5000000 0.5000000 0.3269231), wk = 0.0050000 k( 192) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0050000 k( 193) = ( 0.5000000 0.5000000 0.3653846), wk = 0.0050000 k( 194) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0050000 k( 195) = ( 0.5000000 0.5000000 0.4038461), wk = 0.0050000 k( 196) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0050000 k( 197) = ( 0.5000000 0.5000000 0.4423077), wk = 0.0050000 k( 198) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0050000 k( 199) = ( 0.5000000 0.5000000 0.4807692), wk = 0.0050000 k( 200) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0192308 0.0000000), wk = 0.0050000 k( 3) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0050000 k( 4) = ( 0.0000000 0.0576923 0.0000000), wk = 0.0050000 k( 5) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.0961538 0.0000000), wk = 0.0050000 k( 7) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0050000 k( 8) = ( 0.0000000 0.1346154 0.0000000), wk = 0.0050000 k( 9) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0050000 k( 10) = ( 0.0000000 0.1730769 0.0000000), wk = 0.0050000 k( 11) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0050000 k( 12) = ( 0.0000000 0.2115385 0.0000000), wk = 0.0050000 k( 13) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0050000 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0050000 k( 15) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0050000 k( 16) = ( 0.0000000 0.2884615 0.0000000), wk = 0.0050000 k( 17) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0050000 k( 18) = ( 0.0000000 0.3269231 0.0000000), wk = 0.0050000 k( 19) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0050000 k( 20) = ( 0.0000000 0.3653846 0.0000000), wk = 0.0050000 k( 21) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0050000 k( 22) = ( 0.0000000 0.4038462 0.0000000), wk = 0.0050000 k( 23) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0050000 k( 24) = ( 0.0000000 0.4423077 0.0000000), wk = 0.0050000 k( 25) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0050000 k( 26) = ( 0.0000000 0.4807692 0.0000000), wk = 0.0050000 k( 27) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0050000 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0050000 k( 29) = ( 0.0192308 0.5000000 0.0000000), wk = 0.0050000 k( 30) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0050000 k( 31) = ( 0.0576923 0.5000000 0.0000000), wk = 0.0050000 k( 32) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0050000 k( 33) = ( 0.0961538 0.5000000 0.0000000), wk = 0.0050000 k( 34) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0050000 k( 35) = ( 0.1346154 0.5000000 0.0000000), wk = 0.0050000 k( 36) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0050000 k( 37) = ( 0.1730769 0.5000000 0.0000000), wk = 0.0050000 k( 38) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0050000 k( 39) = ( 0.2115385 0.5000000 0.0000000), wk = 0.0050000 k( 40) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0050000 k( 41) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0050000 k( 42) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0050000 k( 43) = ( 0.2884615 0.5000000 0.0000000), wk = 0.0050000 k( 44) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0050000 k( 45) = ( 0.3269231 0.5000000 0.0000000), wk = 0.0050000 k( 46) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0050000 k( 47) = ( 0.3653846 0.5000000 0.0000000), wk = 0.0050000 k( 48) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0050000 k( 49) = ( 0.4038462 0.5000000 0.0000000), wk = 0.0050000 k( 50) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0050000 k( 51) = ( 0.4423077 0.5000000 0.0000000), wk = 0.0050000 k( 52) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0050000 k( 53) = ( 0.4807692 0.5000000 0.0000000), wk = 0.0050000 k( 54) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0050000 k( 55) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0050000 k( 56) = ( 0.4861111 0.4861111 0.0000000), wk = 0.0050000 k( 57) = ( 0.4722222 0.4722222 0.0000000), wk = 0.0050000 k( 58) = ( 0.4583333 0.4583333 0.0000000), wk = 0.0050000 k( 59) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0050000 k( 60) = ( 0.4305556 0.4305556 0.0000000), wk = 0.0050000 k( 61) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0050000 k( 62) = ( 0.4027778 0.4027778 0.0000000), wk = 0.0050000 k( 63) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0050000 k( 64) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0050000 k( 65) = ( 0.3611111 0.3611111 0.0000000), wk = 0.0050000 k( 66) = ( 0.3472222 0.3472222 0.0000000), wk = 0.0050000 k( 67) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0050000 k( 68) = ( 0.3194444 0.3194444 0.0000000), wk = 0.0050000 k( 69) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0050000 k( 70) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0050000 k( 71) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0050000 k( 72) = ( 0.2638889 0.2638889 0.0000000), wk = 0.0050000 k( 73) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0050000 k( 74) = ( 0.2361111 0.2361111 0.0000000), wk = 0.0050000 k( 75) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0050000 k( 76) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0050000 k( 77) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0050000 k( 78) = ( 0.1805556 0.1805556 -0.0000000), wk = 0.0050000 k( 79) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0050000 k( 80) = ( 0.1527778 0.1527778 -0.0000000), wk = 0.0050000 k( 81) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0050000 k( 82) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0050000 k( 83) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0050000 k( 84) = ( 0.0972222 0.0972222 0.0000000), wk = 0.0050000 k( 85) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0050000 k( 86) = ( 0.0694444 0.0694444 0.0000000), wk = 0.0050000 k( 87) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0050000 k( 88) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0050000 k( 89) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0050000 k( 90) = ( 0.0138889 0.0138889 0.0000000), wk = 0.0050000 k( 91) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 92) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 93) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0050000 k( 94) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0050000 k( 95) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0050000 k( 96) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0050000 k( 97) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0050000 k( 98) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0050000 k( 99) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0050000 k( 100) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0050000 k( 101) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0050000 k( 102) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0050000 k( 103) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0050000 k( 104) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0050000 k( 105) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0050000 k( 106) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0050000 k( 107) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0050000 k( 108) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0050000 k( 109) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0050000 k( 110) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0050000 k( 111) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0050000 k( 112) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0050000 k( 113) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0050000 k( 114) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0050000 k( 115) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0050000 k( 116) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0050000 k( 117) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0050000 k( 118) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0050000 k( 119) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0050000 k( 120) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0050000 k( 121) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0050000 k( 122) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0050000 k( 123) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0050000 k( 124) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0050000 k( 125) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0050000 k( 126) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0050000 k( 127) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0050000 k( 128) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0050000 k( 129) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0050000 k( 130) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0050000 k( 131) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0050000 k( 132) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0050000 k( 133) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0050000 k( 134) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0050000 k( 135) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0050000 k( 136) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050000 k( 137) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050000 k( 138) = ( 0.4861111 0.5000000 0.4861111), wk = 0.0050000 k( 139) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0050000 k( 140) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0050000 k( 141) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0050000 k( 142) = ( 0.4305556 0.5000000 0.4305556), wk = 0.0050000 k( 143) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0050000 k( 144) = ( 0.4027778 0.5000000 0.4027778), wk = 0.0050000 k( 145) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0050000 k( 146) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0050000 k( 147) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0050000 k( 148) = ( 0.3472222 0.5000000 0.3472222), wk = 0.0050000 k( 149) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0050000 k( 150) = ( 0.3194444 0.5000000 0.3194444), wk = 0.0050000 k( 151) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0050000 k( 152) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0050000 k( 153) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0050000 k( 154) = ( 0.2638889 0.5000000 0.2638889), wk = 0.0050000 k( 155) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0050000 k( 156) = ( 0.2361111 0.5000000 0.2361111), wk = 0.0050000 k( 157) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0050000 k( 158) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0050000 k( 159) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0050000 k( 160) = ( 0.1805556 0.5000000 0.1805556), wk = 0.0050000 k( 161) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0050000 k( 162) = ( 0.1527778 0.5000000 0.1527778), wk = 0.0050000 k( 163) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0050000 k( 164) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0050000 k( 165) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0050000 k( 166) = ( 0.0972222 0.5000000 0.0972222), wk = 0.0050000 k( 167) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0050000 k( 168) = ( 0.0694444 0.5000000 0.0694444), wk = 0.0050000 k( 169) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0050000 k( 170) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0050000 k( 171) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0050000 k( 172) = ( 0.0138889 0.5000000 0.0138889), wk = 0.0050000 k( 173) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0050000 k( 174) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0050000 k( 175) = ( 0.5000000 0.5000000 0.0192308), wk = 0.0050000 k( 176) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0050000 k( 177) = ( 0.5000000 0.5000000 0.0576923), wk = 0.0050000 k( 178) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0050000 k( 179) = ( 0.5000000 0.5000000 0.0961538), wk = 0.0050000 k( 180) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0050000 k( 181) = ( 0.5000000 0.5000000 0.1346154), wk = 0.0050000 k( 182) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0050000 k( 183) = ( 0.5000000 0.5000000 0.1730769), wk = 0.0050000 k( 184) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0050000 k( 185) = ( 0.5000000 0.5000000 0.2115385), wk = 0.0050000 k( 186) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0050000 k( 187) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0050000 k( 188) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0050000 k( 189) = ( 0.5000000 0.5000000 0.2884615), wk = 0.0050000 k( 190) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0050000 k( 191) = ( 0.5000000 0.5000000 0.3269231), wk = 0.0050000 k( 192) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0050000 k( 193) = ( 0.5000000 0.5000000 0.3653846), wk = 0.0050000 k( 194) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0050000 k( 195) = ( 0.5000000 0.5000000 0.4038462), wk = 0.0050000 k( 196) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0050000 k( 197) = ( 0.5000000 0.5000000 0.4423077), wk = 0.0050000 k( 198) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0050000 k( 199) = ( 0.5000000 0.5000000 0.4807692), wk = 0.0050000 k( 200) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0050000 Dense grid: 155955 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 540, 52) NL pseudopotentials 0.82 Mb ( 270, 198) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2169) G-vector shells 0.00 Mb ( 589) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 540, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.31 Mb ( 198, 2, 52) The potential is recalculated from file : ./CsSnI3.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.9 secs Computing kpt #: 2 total cpu time spent up to now is 5.4 secs Computing kpt #: 3 total cpu time spent up to now is 8.4 secs Computing kpt #: 4 total cpu time spent up to now is 10.9 secs Computing kpt #: 5 total cpu time spent up to now is 12.7 secs Computing kpt #: 6 total cpu time spent up to now is 14.1 secs Computing kpt #: 7 total cpu time spent up to now is 16.0 secs Computing kpt #: 8 total cpu time spent up to now is 18.0 secs Computing kpt #: 9 total cpu time spent up to now is 19.4 secs Computing kpt #: 10 total cpu time spent up to now is 20.7 secs Computing kpt #: 11 total cpu time spent up to now is 22.0 secs Computing kpt #: 12 total cpu time spent up to now is 23.3 secs Computing kpt #: 13 total cpu time spent up to now is 24.7 secs Computing kpt #: 14 total cpu time spent up to now is 26.1 secs Computing kpt #: 15 total cpu time spent up to now is 27.8 secs Computing kpt #: 16 total cpu time spent up to now is 29.6 secs Computing kpt #: 17 total cpu time spent up to now is 32.1 secs Computing kpt #: 18 total cpu time spent up to now is 34.3 secs Computing kpt #: 19 total cpu time spent up to now is 36.2 secs Computing kpt #: 20 total cpu time spent up to now is 38.4 secs Computing kpt #: 21 total cpu time spent up to now is 40.4 secs Computing kpt #: 22 total cpu time spent up to now is 42.6 secs Computing kpt #: 23 total cpu time spent up to now is 44.7 secs Computing kpt #: 24 total cpu time spent up to now is 46.9 secs Computing kpt #: 25 total cpu time spent up to now is 49.1 secs Computing kpt #: 26 total cpu time spent up to now is 51.7 secs Computing kpt #: 27 total cpu time spent up to now is 53.9 secs Computing kpt #: 28 total cpu time spent up to now is 56.6 secs Computing kpt #: 29 total cpu time spent up to now is 59.1 secs Computing kpt #: 30 total cpu time spent up to now is 62.7 secs Computing kpt #: 31 total cpu time spent up to now is 65.3 secs Computing kpt #: 32 total cpu time spent up to now is 67.4 secs Computing kpt #: 33 total cpu time spent up to now is 69.5 secs Computing kpt #: 34 total cpu time spent up to now is 71.3 secs Computing kpt #: 35 total cpu time spent up to now is 72.9 secs Computing kpt #: 36 total cpu time spent up to now is 74.6 secs Computing kpt #: 37 total cpu time spent up to now is 75.9 secs Computing kpt #: 38 total cpu time spent up to now is 77.3 secs Computing kpt #: 39 total cpu time spent up to now is 78.7 secs Computing kpt #: 40 total cpu time spent up to now is 80.0 secs Computing kpt #: 41 total cpu time spent up to now is 81.6 secs Computing kpt #: 42 total cpu time spent up to now is 83.3 secs Computing kpt #: 43 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 86.5 secs Computing kpt #: 44 total cpu time spent up to now is 88.7 secs Computing kpt #: 45 total cpu time spent up to now is 90.7 secs Computing kpt #: 46 total cpu time spent up to now is 92.7 secs Computing kpt #: 47 total cpu time spent up to now is 94.8 secs Computing kpt #: 48 total cpu time spent up to now is 97.6 secs Computing kpt #: 49 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 100.6 secs Computing kpt #: 50 total cpu time spent up to now is 101.8 secs Computing kpt #: 51 total cpu time spent up to now is 103.1 secs Computing kpt #: 52 total cpu time spent up to now is 104.4 secs Computing kpt #: 53 total cpu time spent up to now is 106.0 secs Computing kpt #: 54 total cpu time spent up to now is 107.7 secs Computing kpt #: 55 total cpu time spent up to now is 109.0 secs Computing kpt #: 56 total cpu time spent up to now is 110.6 secs Computing kpt #: 57 total cpu time spent up to now is 112.3 secs Computing kpt #: 58 total cpu time spent up to now is 113.6 secs Computing kpt #: 59 total cpu time spent up to now is 114.8 secs Computing kpt #: 60 total cpu time spent up to now is 116.0 secs Computing kpt #: 61 total cpu time spent up to now is 117.3 secs Computing kpt #: 62 total cpu time spent up to now is 118.6 secs Computing kpt #: 63 total cpu time spent up to now is 119.9 secs Computing kpt #: 64 total cpu time spent up to now is 121.3 secs Computing kpt #: 65 total cpu time spent up to now is 122.6 secs Computing kpt #: 66 total cpu time spent up to now is 123.9 secs Computing kpt #: 67 total cpu time spent up to now is 125.2 secs Computing kpt #: 68 total cpu time spent up to now is 126.6 secs Computing kpt #: 69 total cpu time spent up to now is 128.0 secs Computing kpt #: 70 total cpu time spent up to now is 129.4 secs Computing kpt #: 71 total cpu time spent up to now is 130.7 secs Computing kpt #: 72 total cpu time spent up to now is 132.1 secs Computing kpt #: 73 total cpu time spent up to now is 133.3 secs Computing kpt #: 74 total cpu time spent up to now is 134.7 secs Computing kpt #: 75 total cpu time spent up to now is 136.1 secs Computing kpt #: 76 total cpu time spent up to now is 137.4 secs Computing kpt #: 77 total cpu time spent up to now is 138.8 secs Computing kpt #: 78 total cpu time spent up to now is 140.3 secs Computing kpt #: 79 total cpu time spent up to now is 141.8 secs Computing kpt #: 80 total cpu time spent up to now is 143.7 secs Computing kpt #: 81 total cpu time spent up to now is 145.5 secs Computing kpt #: 82 total cpu time spent up to now is 147.2 secs Computing kpt #: 83 total cpu time spent up to now is 148.9 secs Computing kpt #: 84 total cpu time spent up to now is 150.7 secs Computing kpt #: 85 total cpu time spent up to now is 152.5 secs Computing kpt #: 86 total cpu time spent up to now is 154.4 secs Computing kpt #: 87 total cpu time spent up to now is 156.6 secs Computing kpt #: 88 total cpu time spent up to now is 158.8 secs Computing kpt #: 89 total cpu time spent up to now is 161.0 secs Computing kpt #: 90 total cpu time spent up to now is 163.1 secs Computing kpt #: 91 total cpu time spent up to now is 164.4 secs Computing kpt #: 92 total cpu time spent up to now is 166.1 secs Computing kpt #: 93 total cpu time spent up to now is 167.5 secs Computing kpt #: 94 total cpu time spent up to now is 168.8 secs Computing kpt #: 95 total cpu time spent up to now is 170.2 secs Computing kpt #: 96 total cpu time spent up to now is 172.0 secs Computing kpt #: 97 total cpu time spent up to now is 173.4 secs Computing kpt #: 98 total cpu time spent up to now is 174.8 secs Computing kpt #: 99 total cpu time spent up to now is 176.5 secs Computing kpt #: 100 total cpu time spent up to now is 178.1 secs Computing kpt #: 101 total cpu time spent up to now is 179.7 secs Computing kpt #: 102 total cpu time spent up to now is 181.1 secs Computing kpt #: 103 total cpu time spent up to now is 182.5 secs Computing kpt #: 104 total cpu time spent up to now is 184.0 secs Computing kpt #: 105 total cpu time spent up to now is 185.4 secs Computing kpt #: 106 total cpu time spent up to now is 186.8 secs Computing kpt #: 107 total cpu time spent up to now is 188.4 secs Computing kpt #: 108 total cpu time spent up to now is 189.7 secs Computing kpt #: 109 total cpu time spent up to now is 191.0 secs Computing kpt #: 110 total cpu time spent up to now is 192.3 secs Computing kpt #: 111 total cpu time spent up to now is 193.5 secs Computing kpt #: 112 total cpu time spent up to now is 194.6 secs Computing kpt #: 113 total cpu time spent up to now is 195.7 secs Computing kpt #: 114 total cpu time spent up to now is 196.8 secs Computing kpt #: 115 total cpu time spent up to now is 197.9 secs Computing kpt #: 116 total cpu time spent up to now is 199.1 secs Computing kpt #: 117 total cpu time spent up to now is 200.2 secs Computing kpt #: 118 total cpu time spent up to now is 201.2 secs Computing kpt #: 119 total cpu time spent up to now is 202.2 secs Computing kpt #: 120 total cpu time spent up to now is 203.2 secs Computing kpt #: 121 total cpu time spent up to now is 204.2 secs Computing kpt #: 122 total cpu time spent up to now is 205.2 secs Computing kpt #: 123 total cpu time spent up to now is 206.2 secs Computing kpt #: 124 total cpu time spent up to now is 207.2 secs Computing kpt #: 125 total cpu time spent up to now is 208.1 secs Computing kpt #: 126 total cpu time spent up to now is 209.2 secs Computing kpt #: 127 total cpu time spent up to now is 210.2 secs Computing kpt #: 128 total cpu time spent up to now is 211.2 secs Computing kpt #: 129 total cpu time spent up to now is 212.1 secs Computing kpt #: 130 total cpu time spent up to now is 213.1 secs Computing kpt #: 131 total cpu time spent up to now is 214.0 secs Computing kpt #: 132 total cpu time spent up to now is 214.9 secs Computing kpt #: 133 total cpu time spent up to now is 215.8 secs Computing kpt #: 134 total cpu time spent up to now is 216.7 secs Computing kpt #: 135 total cpu time spent up to now is 217.6 secs Computing kpt #: 136 total cpu time spent up to now is 218.5 secs Computing kpt #: 137 total cpu time spent up to now is 219.3 secs Computing kpt #: 138 total cpu time spent up to now is 220.2 secs Computing kpt #: 139 total cpu time spent up to now is 221.1 secs Computing kpt #: 140 total cpu time spent up to now is 222.0 secs Computing kpt #: 141 total cpu time spent up to now is 222.9 secs Computing kpt #: 142 total cpu time spent up to now is 223.8 secs Computing kpt #: 143 total cpu time spent up to now is 224.8 secs Computing kpt #: 144 total cpu time spent up to now is 225.8 secs Computing kpt #: 145 total cpu time spent up to now is 226.8 secs Computing kpt #: 146 total cpu time spent up to now is 227.8 secs Computing kpt #: 147 total cpu time spent up to now is 228.8 secs Computing kpt #: 148 total cpu time spent up to now is 229.8 secs Computing kpt #: 149 total cpu time spent up to now is 230.8 secs Computing kpt #: 150 total cpu time spent up to now is 231.9 secs Computing kpt #: 151 total cpu time spent up to now is 232.9 secs Computing kpt #: 152 total cpu time spent up to now is 233.9 secs Computing kpt #: 153 total cpu time spent up to now is 234.9 secs Computing kpt #: 154 total cpu time spent up to now is 236.0 secs Computing kpt #: 155 total cpu time spent up to now is 237.1 secs Computing kpt #: 156 total cpu time spent up to now is 238.3 secs Computing kpt #: 157 total cpu time spent up to now is 239.3 secs Computing kpt #: 158 total cpu time spent up to now is 240.3 secs Computing kpt #: 159 total cpu time spent up to now is 241.4 secs Computing kpt #: 160 total cpu time spent up to now is 242.5 secs Computing kpt #: 161 total cpu time spent up to now is 243.6 secs Computing kpt #: 162 total cpu time spent up to now is 244.8 secs Computing kpt #: 163 total cpu time spent up to now is 246.0 secs Computing kpt #: 164 total cpu time spent up to now is 247.2 secs Computing kpt #: 165 total cpu time spent up to now is 248.6 secs Computing kpt #: 166 total cpu time spent up to now is 249.9 secs Computing kpt #: 167 total cpu time spent up to now is 251.2 secs Computing kpt #: 168 total cpu time spent up to now is 252.6 secs Computing kpt #: 169 total cpu time spent up to now is 254.0 secs Computing kpt #: 170 total cpu time spent up to now is 256.2 secs Computing kpt #: 171 total cpu time spent up to now is 258.8 secs Computing kpt #: 172 total cpu time spent up to now is 261.4 secs Computing kpt #: 173 total cpu time spent up to now is 263.7 secs Computing kpt #: 174 total cpu time spent up to now is 265.3 secs Computing kpt #: 175 total cpu time spent up to now is 266.5 secs Computing kpt #: 176 total cpu time spent up to now is 267.9 secs Computing kpt #: 177 total cpu time spent up to now is 269.1 secs Computing kpt #: 178 total cpu time spent up to now is 270.3 secs Computing kpt #: 179 total cpu time spent up to now is 271.5 secs Computing kpt #: 180 total cpu time spent up to now is 272.7 secs Computing kpt #: 181 total cpu time spent up to now is 273.9 secs Computing kpt #: 182 total cpu time spent up to now is 275.1 secs Computing kpt #: 183 total cpu time spent up to now is 276.3 secs Computing kpt #: 184 total cpu time spent up to now is 277.3 secs Computing kpt #: 185 total cpu time spent up to now is 278.3 secs Computing kpt #: 186 total cpu time spent up to now is 279.3 secs Computing kpt #: 187 total cpu time spent up to now is 280.3 secs Computing kpt #: 188 total cpu time spent up to now is 281.3 secs Computing kpt #: 189 total cpu time spent up to now is 282.2 secs Computing kpt #: 190 total cpu time spent up to now is 283.3 secs Computing kpt #: 191 total cpu time spent up to now is 284.2 secs Computing kpt #: 192 total cpu time spent up to now is 285.2 secs Computing kpt #: 193 total cpu time spent up to now is 286.1 secs Computing kpt #: 194 total cpu time spent up to now is 287.0 secs Computing kpt #: 195 total cpu time spent up to now is 287.9 secs Computing kpt #: 196 total cpu time spent up to now is 288.7 secs Computing kpt #: 197 total cpu time spent up to now is 289.6 secs Computing kpt #: 198 total cpu time spent up to now is 290.5 secs Computing kpt #: 199 total cpu time spent up to now is 291.4 secs Computing kpt #: 200 total cpu time spent up to now is 292.3 secs ethr = 2.27E-08, avg # of iterations = 35.5 total cpu time spent up to now is 292.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 19549 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9236 -8.9236 -8.1990 -8.1990 -8.1990 -8.1990 -5.4487 -5.4487 -3.9912 -3.9912 -3.9912 -3.9912 -1.8709 -1.8709 -0.5045 -0.5045 -0.5045 -0.5045 -0.3194 -0.3194 1.4818 1.4818 1.8506 1.8506 1.8506 1.8506 2.2973 2.2973 2.4867 2.4867 2.4867 2.4867 6.5916 6.5916 7.3483 7.3483 7.3483 7.3483 7.6987 7.6987 k = 0.0000 0.0192-0.0000 ( 19549 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9231 -8.9231 -8.1996 -8.1996 -8.1990 -8.1990 -5.4486 -5.4486 -3.9911 -3.9911 -3.9911 -3.9911 -1.8777 -1.8777 -0.5043 -0.5043 -0.4978 -0.4978 -0.3157 -0.3157 1.4813 1.4813 1.8499 1.8499 1.8503 1.8503 2.2965 2.2965 2.4858 2.4858 2.4859 2.4859 6.5956 6.5956 7.3505 7.3505 7.3515 7.3515 7.7006 7.7006 k = 0.0000 0.0385-0.0000 ( 19501 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9216 -8.9216 -8.2014 -8.2014 -8.1990 -8.1990 -5.4485 -5.4485 -3.9910 -3.9910 -3.9908 -3.9908 -1.8975 -1.8975 -0.5036 -0.5036 -0.4796 -0.4796 -0.3036 -0.3036 1.4798 1.4798 1.8479 1.8479 1.8493 1.8493 2.2943 2.2943 2.4832 2.4832 2.4837 2.4837 6.6075 6.6075 7.3572 7.3572 7.3610 7.3610 7.7057 7.7057 k = 0.0000 0.0577-0.0000 ( 19489 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9192 -8.9192 -8.2045 -8.2045 -8.1989 -8.1989 -5.4483 -5.4483 -3.9908 -3.9908 -3.9905 -3.9905 -1.9287 -1.9287 -0.5025 -0.5025 -0.4548 -0.4548 -0.2797 -0.2797 1.4773 1.4773 1.8447 1.8447 1.8477 1.8477 2.2907 2.2907 2.4788 2.4788 2.4801 2.4801 6.6271 6.6271 7.3682 7.3682 7.3769 7.3769 7.7133 7.7133 k = 0.0000 0.0769-0.0000 ( 19505 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9158 -8.9158 -8.2087 -8.2087 -8.1988 -8.1988 -5.4481 -5.4481 -3.9905 -3.9905 -3.9899 -3.9899 -1.9691 -1.9691 -0.5009 -0.5009 -0.4301 -0.4301 -0.2398 -0.2398 1.4739 1.4739 1.8403 1.8403 1.8455 1.8455 2.2857 2.2857 2.4729 2.4729 2.4753 2.4753 6.6544 6.6544 7.3836 7.3836 7.3989 7.3989 7.7229 7.7230 k = 0.0000 0.0962-0.0000 ( 19501 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3178 -17.3178 -17.3054 -17.3054 -16.7141 -16.7141 -8.9114 -8.9114 -8.2140 -8.2140 -8.1987 -8.1987 -5.4478 -5.4478 -3.9901 -3.9901 -3.9893 -3.9893 -2.0163 -2.0163 -0.4990 -0.4990 -0.4099 -0.4099 -0.1822 -0.1822 1.4695 1.4695 1.8351 1.8351 1.8428 1.8428 2.2792 2.2792 2.4656 2.4656 2.4695 2.4695 6.6891 6.6891 7.4031 7.4031 7.4268 7.4268 7.7346 7.7346 k = 0.0000 0.1154-0.0000 ( 19525 PWs) bands (ev): -18.3507 -18.3507 -18.3506 -18.3506 -17.3179 -17.3179 -17.3178 -17.3178 -17.3054 -17.3054 -16.7140 -16.7140 -8.9062 -8.9062 -8.2205 -8.2205 -8.1986 -8.1986 -5.4474 -5.4474 -3.9897 -3.9897 -3.9885 -3.9885 -2.0681 -2.0681 -0.4966 -0.4966 -0.3944 -0.3944 -0.1094 -0.1094 1.4643 1.4643 1.8293 1.8293 1.8396 1.8396 2.2714 2.2714 2.4570 2.4570 2.4631 2.4631 6.7309 6.7309 7.4268 7.4268 7.4605 7.4605 7.7485 7.7485 k = 0.0000 0.1346-0.0000 ( 19541 PWs) bands (ev): -18.3507 -18.3507 -18.3506 -18.3506 -17.3179 -17.3179 -17.3177 -17.3177 -17.3054 -17.3054 -16.7140 -16.7140 -8.9000 -8.9000 -8.2281 -8.2281 -8.1985 -8.1985 -5.4470 -5.4470 -3.9892 -3.9892 -3.9876 -3.9876 -2.1228 -2.1228 -0.4940 -0.4940 -0.3818 -0.3818 -0.0251 -0.0251 1.4583 1.4583 1.8234 1.8234 1.8360 1.8360 2.2623 2.2623 2.4473 2.4473 2.4562 2.4562 6.7795 6.7795 7.4543 7.4543 7.4996 7.4996 7.7647 7.7647 k = 0.0000 0.1538-0.0000 ( 19529 PWs) bands (ev): -18.3507 -18.3507 -18.3506 -18.3506 -17.3179 -17.3179 -17.3177 -17.3177 -17.3054 -17.3054 -16.7140 -16.7140 -8.8930 -8.8930 -8.2367 -8.2367 -8.1983 -8.1983 -5.4465 -5.4465 -3.9886 -3.9886 -3.9866 -3.9866 -2.1787 -2.1787 -0.4910 -0.4910 -0.3709 -0.3709 0.0670 0.0670 1.4514 1.4514 1.8177 1.8177 1.8321 1.8321 2.2520 2.2520 2.4368 2.4368 2.4494 2.4494 6.8346 6.8346 7.4852 7.4852 7.5438 7.5438 7.7833 7.7833 k = 0.0000 0.1731-0.0000 ( 19517 PWs) bands (ev): -18.3507 -18.3507 -18.3506 -18.3506 -17.3179 -17.3179 -17.3176 -17.3176 -17.3054 -17.3054 -16.7139 -16.7139 -8.8851 -8.8851 -8.2462 -8.2462 -8.1982 -8.1982 -5.4460 -5.4460 -3.9880 -3.9880 -3.9856 -3.9856 -2.2349 -2.2349 -0.4877 -0.4877 -0.3608 -0.3608 0.1642 0.1642 1.4439 1.4439 1.8128 1.8128 1.8279 1.8279 2.2404 2.2404 2.4256 2.4256 2.4431 2.4431 6.8955 6.8955 7.5184 7.5184 7.5926 7.5926 7.8041 7.8041 k = 0.0000 0.1923-0.0000 ( 19509 PWs) bands (ev): -18.3507 -18.3507 -18.3505 -18.3505 -17.3179 -17.3179 -17.3176 -17.3176 -17.3055 -17.3055 -16.7139 -16.7139 -8.8765 -8.8765 -8.2567 -8.2567 -8.1980 -8.1980 -5.4455 -5.4455 -3.9874 -3.9874 -3.9844 -3.9844 -2.2902 -2.2902 -0.4842 -0.4842 -0.3510 -0.3510 0.2642 0.2642 1.4357 1.4357 1.8092 1.8092 1.8236 1.8236 2.2279 2.2279 2.4141 2.4141 2.4379 2.4379 6.9619 6.9619 7.5498 7.5498 7.6457 7.6457 7.7860 7.7860 k = 0.0000 0.2115-0.0000 ( 19493 PWs) bands (ev): -18.3507 -18.3507 -18.3505 -18.3505 -17.3179 -17.3179 -17.3175 -17.3175 -17.3055 -17.3055 -16.7139 -16.7139 -8.8671 -8.8671 -8.2679 -8.2679 -8.1978 -8.1978 -5.4449 -5.4449 -3.9867 -3.9867 -3.9833 -3.9833 -2.3441 -2.3441 -0.4805 -0.4805 -0.3413 -0.3413 0.3647 0.3647 1.4269 1.4269 1.8077 1.8077 1.8193 1.8193 2.2144 2.2144 2.4024 2.4024 2.4344 2.4344 7.0329 7.0329 7.5362 7.5362 7.6625 7.6625 7.7025 7.7025 k = 0.0000 0.2308-0.0000 ( 19493 PWs) bands (ev): -18.3507 -18.3507 -18.3505 -18.3505 -17.3179 -17.3179 -17.3175 -17.3175 -17.3055 -17.3055 -16.7138 -16.7138 -8.8571 -8.8571 -8.2799 -8.2799 -8.1976 -8.1976 -5.4443 -5.4443 -3.9860 -3.9860 -3.9821 -3.9821 -2.3959 -2.3959 -0.4767 -0.4767 -0.3317 -0.3317 0.4638 0.4638 1.4177 1.4177 1.8088 1.8088 1.8151 1.8151 2.2001 2.2001 2.3907 2.3907 2.4334 2.4334 7.1066 7.1066 7.3875 7.3875 7.6709 7.6709 7.7623 7.7623 k = 0.0000 0.2500-0.0000 ( 19529 PWs) bands (ev): -18.3507 -18.3507 -18.3505 -18.3505 -17.3179 -17.3179 -17.3174 -17.3174 -17.3055 -17.3055 -16.7138 -16.7138 -8.8464 -8.8464 -8.2925 -8.2925 -8.1974 -8.1974 -5.4438 -5.4438 -3.9853 -3.9853 -3.9810 -3.9810 -2.4452 -2.4452 -0.4728 -0.4728 -0.3220 -0.3220 0.5594 0.5594 1.4080 1.4080 1.8110 1.8110 1.8133 1.8133 2.1851 2.1851 2.3792 2.3792 2.4358 2.4358 7.1539 7.1539 7.2349 7.2349 7.7132 7.7132 7.8245 7.8245 k = 0.0000 0.2692-0.0000 ( 19521 PWs) bands (ev): -18.3507 -18.3507 -18.3504 -18.3504 -17.3179 -17.3179 -17.3173 -17.3173 -17.3055 -17.3055 -16.7138 -16.7138 -8.8353 -8.8353 -8.3057 -8.3057 -8.1972 -8.1972 -5.4432 -5.4432 -3.9846 -3.9846 -3.9798 -3.9798 -2.4918 -2.4918 -0.4688 -0.4688 -0.3125 -0.3125 0.6496 0.6496 1.3980 1.3980 1.8071 1.8071 1.8215 1.8215 2.1698 2.1698 2.3681 2.3681 2.4426 2.4426 6.9995 6.9995 7.2827 7.2827 7.7620 7.7620 7.8879 7.8879 k = 0.0000 0.2885-0.0000 ( 19509 PWs) bands (ev): -18.3507 -18.3507 -18.3504 -18.3504 -17.3179 -17.3179 -17.3173 -17.3173 -17.3055 -17.3055 -16.7137 -16.7137 -8.8238 -8.8238 -8.3192 -8.3192 -8.1970 -8.1970 -5.4427 -5.4427 -3.9839 -3.9839 -3.9787 -3.9787 -2.5352 -2.5352 -0.4650 -0.4650 -0.3030 -0.3030 0.7325 0.7325 1.3877 1.3877 1.8036 1.8036 1.8336 1.8336 2.1543 2.1543 2.3574 2.3574 2.4550 2.4550 6.8123 6.8123 7.3661 7.3661 7.8139 7.8139 7.9504 7.9504 k = 0.0000 0.3077-0.0000 ( 19514 PWs) bands (ev): -18.3507 -18.3507 -18.3504 -18.3504 -17.3179 -17.3179 -17.3172 -17.3172 -17.3055 -17.3055 -16.7137 -16.7137 -8.8119 -8.8119 -8.3329 -8.3329 -8.1969 -8.1969 -5.4421 -5.4421 -3.9832 -3.9832 -3.9776 -3.9776 -2.5753 -2.5753 -0.4612 -0.4612 -0.2938 -0.2938 0.8064 0.8064 1.3774 1.3774 1.8004 1.8004 1.8492 1.8492 2.1388 2.1388 2.3474 2.3474 2.4744 2.4744 6.6259 6.6259 7.4531 7.4531 7.8676 7.8676 8.0050 8.0050 k = 0.0000 0.3269-0.0000 ( 19510 PWs) bands (ev): -18.3507 -18.3507 -18.3503 -18.3503 -17.3179 -17.3179 -17.3171 -17.3171 -17.3055 -17.3055 -16.7136 -16.7136 -8.8000 -8.8000 -8.3467 -8.3467 -8.1967 -8.1967 -5.4416 -5.4416 -3.9825 -3.9825 -3.9767 -3.9767 -2.6120 -2.6120 -0.4575 -0.4575 -0.2850 -0.2850 0.8703 0.8703 1.3672 1.3672 1.7976 1.7976 1.8674 1.8674 2.1236 2.1236 2.3382 2.3382 2.5018 2.5018 6.4437 6.4437 7.5413 7.5413 7.9224 7.9224 8.0486 8.0486 k = 0.0000 0.3462-0.0000 ( 19506 PWs) bands (ev): -18.3507 -18.3507 -18.3503 -18.3503 -17.3179 -17.3179 -17.3171 -17.3171 -17.3055 -17.3055 -16.7136 -16.7136 -8.7880 -8.7880 -8.3603 -8.3603 -8.1965 -8.1965 -5.4412 -5.4412 -3.9819 -3.9819 -3.9757 -3.9757 -2.6450 -2.6450 -0.4541 -0.4541 -0.2766 -0.2766 0.9239 0.9239 1.3573 1.3573 1.7953 1.7953 1.8866 1.8866 2.1089 2.1089 2.3297 2.3297 2.5379 2.5379 6.2679 6.2679 7.6290 7.6290 7.9775 7.9775 8.0907 8.0907 k = 0.0000 0.3654-0.0000 ( 19502 PWs) bands (ev): -18.3507 -18.3507 -18.3503 -18.3503 -17.3179 -17.3179 -17.3170 -17.3170 -17.3055 -17.3055 -16.7136 -16.7136 -8.7763 -8.7763 -8.3736 -8.3736 -8.1964 -8.1964 -5.4407 -5.4407 -3.9814 -3.9814 -3.9749 -3.9749 -2.6744 -2.6744 -0.4509 -0.4509 -0.2688 -0.2688 0.9674 0.9674 1.3478 1.3478 1.7934 1.7934 1.9054 1.9054 2.0951 2.0951 2.3221 2.3221 2.5824 2.5824 6.1009 6.1009 7.7145 7.7145 8.0322 8.0322 8.1338 8.1338 k = 0.0000 0.3846-0.0000 ( 19506 PWs) bands (ev): -18.3507 -18.3507 -18.3503 -18.3503 -17.3179 -17.3179 -17.3170 -17.3170 -17.3055 -17.3055 -16.7135 -16.7135 -8.7651 -8.7651 -8.3862 -8.3862 -8.1962 -8.1962 -5.4404 -5.4404 -3.9809 -3.9809 -3.9742 -3.9742 -2.6999 -2.6999 -0.4481 -0.4481 -0.2617 -0.2617 1.0018 1.0018 1.3390 1.3390 1.7919 1.7919 1.9223 1.9223 2.0825 2.0825 2.3154 2.3154 2.6339 2.6339 5.9452 5.9452 7.7958 7.7958 8.0856 8.0856 8.1781 8.1781 k = 0.0000 0.4038-0.0000 ( 19478 PWs) bands (ev): -18.3507 -18.3507 -18.3503 -18.3503 -17.3179 -17.3179 -17.3170 -17.3170 -17.3055 -17.3055 -16.7135 -16.7135 -8.7547 -8.7547 -8.3979 -8.3979 -8.1961 -8.1961 -5.4400 -5.4400 -3.9804 -3.9804 -3.9736 -3.9736 -2.7216 -2.7216 -0.4456 -0.4456 -0.2554 -0.2554 1.0282 1.0282 1.3311 1.3311 1.7909 1.7909 1.9366 1.9366 2.0712 2.0712 2.3096 2.3096 2.6893 2.6893 5.8038 5.8038 7.8704 7.8704 8.1369 8.1369 8.2234 8.2234 k = 0.0000 0.4231-0.0000 ( 19502 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7135 -16.7135 -8.7454 -8.7454 -8.4082 -8.4082 -8.1960 -8.1960 -5.4398 -5.4398 -3.9801 -3.9801 -3.9731 -3.9731 -2.7394 -2.7394 -0.4435 -0.4435 -0.2502 -0.2502 1.0478 1.0478 1.3243 1.3243 1.7902 1.7902 1.9478 1.9478 2.0615 2.0615 2.3049 2.3049 2.7448 2.7448 5.6799 5.6799 7.9357 7.9357 8.1850 8.1850 8.2690 8.2690 k = 0.0000 0.4423-0.0000 ( 19494 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7135 -16.7135 -8.7376 -8.7376 -8.4168 -8.4168 -8.1960 -8.1960 -5.4395 -5.4395 -3.9798 -3.9798 -3.9727 -3.9727 -2.7533 -2.7533 -0.4418 -0.4418 -0.2459 -0.2459 1.0619 1.0619 1.3188 1.3188 1.7897 1.7897 1.9561 1.9561 2.0537 2.0537 2.3012 2.3012 2.7954 2.7954 5.5775 5.5775 7.9889 7.9889 8.2279 8.2279 8.3134 8.3135 k = 0.0000 0.4615-0.0000 ( 19502 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7135 -16.7135 -8.7317 -8.7317 -8.4233 -8.4233 -8.1959 -8.1959 -5.4394 -5.4394 -3.9796 -3.9796 -3.9724 -3.9724 -2.7632 -2.7632 -0.4406 -0.4406 -0.2429 -0.2429 1.0713 1.0713 1.3147 1.3147 1.7894 1.7894 1.9618 1.9618 2.0480 2.0480 2.2985 2.2985 2.8363 2.8363 5.5005 5.5005 8.0280 8.0280 8.2628 8.2628 8.3535 8.3535 k = 0.0000 0.4808-0.0000 ( 19482 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7135 -16.7135 -8.7280 -8.7280 -8.4274 -8.4274 -8.1959 -8.1959 -5.4393 -5.4393 -3.9794 -3.9794 -3.9722 -3.9722 -2.7692 -2.7692 -0.4398 -0.4398 -0.2410 -0.2410 1.0766 1.0766 1.3123 1.3123 1.7893 1.7893 1.9650 1.9650 2.0445 2.0445 2.2969 2.2969 2.8630 2.8630 5.4525 5.4525 8.0518 8.0518 8.2858 8.2858 8.3829 8.3829 k = 0.0000 0.5000-0.0000 ( 19506 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7135 -16.7135 -8.7267 -8.7267 -8.4288 -8.4288 -8.1958 -8.1958 -5.4393 -5.4393 -3.9794 -3.9794 -3.9722 -3.9722 -2.7712 -2.7712 -0.4396 -0.4396 -0.2404 -0.2404 1.0784 1.0784 1.3114 1.3114 1.7893 1.7893 1.9661 1.9661 2.0433 2.0433 2.2963 2.2963 2.8722 2.8722 5.4362 5.4362 8.0597 8.0597 8.2940 8.2940 8.3936 8.3936 k = 0.0000 0.5000-0.0000 ( 19506 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7135 -16.7135 -8.7267 -8.7267 -8.4288 -8.4288 -8.1958 -8.1958 -5.4393 -5.4393 -3.9794 -3.9794 -3.9722 -3.9722 -2.7712 -2.7712 -0.4396 -0.4396 -0.2404 -0.2404 1.0784 1.0784 1.3114 1.3114 1.7893 1.7893 1.9661 1.9661 2.0433 2.0433 2.2963 2.2963 2.8722 2.8722 5.4362 5.4362 8.0597 8.0597 8.2940 8.2940 8.3936 8.3936 k = 0.0192 0.5000-0.0000 ( 19502 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7135 -16.7135 -8.7262 -8.7262 -8.4288 -8.4288 -8.1963 -8.1963 -5.4393 -5.4393 -3.9794 -3.9794 -3.9722 -3.9722 -2.7751 -2.7751 -0.4360 -0.4360 -0.2366 -0.2366 1.0767 1.0767 1.3124 1.3124 1.7877 1.7877 1.9640 1.9640 2.0471 2.0471 2.2961 2.2961 2.8730 2.8730 5.4353 5.4353 8.0611 8.0611 8.2948 8.2948 8.3950 8.3950 k = 0.0385 0.5000-0.0000 ( 19508 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7135 -16.7135 -8.7248 -8.7248 -8.4288 -8.4288 -8.1976 -8.1976 -5.4393 -5.4393 -3.9794 -3.9794 -3.9724 -3.9724 -2.7868 -2.7868 -0.4260 -0.4260 -0.2247 -0.2247 1.0717 1.0717 1.3151 1.3151 1.7833 1.7833 1.9586 1.9586 2.0572 2.0572 2.2955 2.2955 2.8756 2.8756 5.4327 5.4327 8.0653 8.0653 8.2970 8.2970 8.3985 8.3985 k = 0.0577 0.5000-0.0000 ( 19496 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7134 -16.7134 -8.7223 -8.7223 -8.4288 -8.4288 -8.1998 -8.1998 -5.4394 -5.4394 -3.9794 -3.9794 -3.9727 -3.9727 -2.8058 -2.8058 -0.4115 -0.4115 -0.2034 -0.2034 1.0639 1.0639 1.3195 1.3195 1.7764 1.7764 1.9515 1.9515 2.0716 2.0716 2.2947 2.2947 2.8798 2.8798 5.4283 5.4283 8.0721 8.0721 8.2987 8.2987 8.4014 8.4014 k = 0.0769 0.5000-0.0000 ( 19496 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3168 -17.3168 -17.3055 -17.3055 -16.7134 -16.7134 -8.7189 -8.7189 -8.4289 -8.4289 -8.2029 -8.2029 -5.4395 -5.4395 -3.9795 -3.9795 -3.9731 -3.9731 -2.8312 -2.8312 -0.3951 -0.3951 -0.1710 -0.1710 1.0535 1.0535 1.3252 1.3252 1.7676 1.7676 1.9434 1.9434 2.0885 2.0885 2.2941 2.2941 2.8857 2.8857 5.4222 5.4222 8.0810 8.0810 8.2926 8.2926 8.3965 8.3965 k = 0.0962 0.5000-0.0000 ( 19490 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3168 -17.3168 -17.3055 -17.3055 -16.7134 -16.7134 -8.7146 -8.7146 -8.4289 -8.4289 -8.2068 -8.2068 -5.4396 -5.4396 -3.9795 -3.9795 -3.9736 -3.9736 -2.8623 -2.8623 -0.3789 -0.3789 -0.1267 -0.1267 1.0412 1.0412 1.3320 1.3320 1.7573 1.7573 1.9347 1.9347 2.1061 2.1061 2.2945 2.2945 2.8935 2.8935 5.4142 5.4142 8.0900 8.0900 8.2553 8.2553 8.3800 8.3800 k = 0.1154 0.5000-0.0000 ( 19512 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3178 -17.3178 -17.3168 -17.3168 -17.3055 -17.3055 -16.7134 -16.7134 -8.7093 -8.7093 -8.4290 -8.4290 -8.2117 -8.2117 -5.4397 -5.4397 -3.9797 -3.9797 -3.9742 -3.9742 -2.8978 -2.8978 -0.3640 -0.3640 -0.0706 -0.0706 1.0276 1.0276 1.3396 1.3396 1.7462 1.7462 1.9253 1.9253 2.1232 2.1232 2.2965 2.2965 2.9033 2.9033 5.4045 5.4045 8.0836 8.0836 8.1840 8.1840 8.3768 8.3768 k = 0.1346 0.5000-0.0000 ( 19512 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3178 -17.3178 -17.3168 -17.3168 -17.3055 -17.3055 -16.7134 -16.7134 -8.7030 -8.7030 -8.4290 -8.4290 -8.2173 -8.2173 -5.4399 -5.4399 -3.9798 -3.9798 -3.9748 -3.9748 -2.9369 -2.9369 -0.3506 -0.3506 -0.0042 -0.0042 1.0132 1.0132 1.3479 1.3479 1.7345 1.7345 1.9154 1.9154 2.1381 2.1381 2.3014 2.3014 2.9151 2.9151 5.3930 5.3930 7.9986 7.9986 8.1610 8.1610 8.3846 8.3847 k = 0.1538 0.5000-0.0000 ( 19512 PWs) bands (ev): -18.3506 -18.3506 -18.3502 -18.3502 -17.3178 -17.3178 -17.3168 -17.3168 -17.3055 -17.3055 -16.7133 -16.7133 -8.6959 -8.6959 -8.4291 -8.4291 -8.2238 -8.2238 -5.4401 -5.4401 -3.9800 -3.9800 -3.9754 -3.9754 -2.9786 -2.9786 -0.3384 -0.3384 0.0705 0.0705 0.9988 0.9988 1.3566 1.3566 1.7226 1.7226 1.9048 1.9048 2.1496 2.1496 2.3102 2.3102 2.9292 2.9292 5.3797 5.3797 7.8582 7.8582 8.1770 8.1770 8.3908 8.3908 k = 0.1731 0.5000-0.0000 ( 19500 PWs) bands (ev): -18.3506 -18.3506 -18.3502 -18.3502 -17.3177 -17.3177 -17.3168 -17.3168 -17.3055 -17.3055 -16.7133 -16.7133 -8.6879 -8.6879 -8.4292 -8.4292 -8.2311 -8.2311 -5.4403 -5.4403 -3.9804 -3.9804 -3.9760 -3.9760 -3.0218 -3.0218 -0.3269 -0.3269 0.1513 0.1513 0.9852 0.9852 1.3658 1.3658 1.7106 1.7106 1.8935 1.8935 2.1569 2.1569 2.3234 2.3234 2.9458 2.9458 5.3647 5.3647 7.6982 7.6982 8.2021 8.2021 8.3892 8.3892 k = 0.1923 0.5000-0.0000 ( 19510 PWs) bands (ev): -18.3506 -18.3506 -18.3502 -18.3502 -17.3177 -17.3177 -17.3168 -17.3168 -17.3056 -17.3056 -16.7133 -16.7133 -8.6791 -8.6791 -8.4293 -8.4293 -8.2393 -8.2393 -5.4405 -5.4405 -3.9809 -3.9809 -3.9765 -3.9765 -3.0658 -3.0658 -0.3158 -0.3158 0.2359 0.2359 0.9732 0.9732 1.3753 1.3753 1.6987 1.6987 1.8818 1.8818 2.1600 2.1600 2.3408 2.3408 2.9651 2.9651 5.3482 5.3482 7.5269 7.5269 8.2307 8.2307 8.3876 8.3876 k = 0.2115 0.5000-0.0000 ( 19500 PWs) bands (ev): -18.3506 -18.3506 -18.3502 -18.3502 -17.3177 -17.3177 -17.3167 -17.3167 -17.3056 -17.3056 -16.7132 -16.7132 -8.6695 -8.6695 -8.4294 -8.4294 -8.2482 -8.2482 -5.4407 -5.4407 -3.9815 -3.9815 -3.9768 -3.9768 -3.1098 -3.1098 -0.3050 -0.3050 0.3215 0.3215 0.9642 0.9642 1.3851 1.3851 1.6870 1.6870 1.8696 1.8696 2.1597 2.1597 2.3613 2.3613 2.9873 2.9873 5.3301 5.3301 7.3480 7.3480 8.2595 8.2596 8.3913 8.3913 k = 0.2308 0.5000-0.0000 ( 19476 PWs) bands (ev): -18.3506 -18.3506 -18.3502 -18.3502 -17.3176 -17.3176 -17.3167 -17.3167 -17.3056 -17.3056 -16.7132 -16.7132 -8.6591 -8.6591 -8.4295 -8.4295 -8.2578 -8.2578 -5.4409 -5.4409 -3.9823 -3.9823 -3.9771 -3.9771 -3.1533 -3.1533 -0.2944 -0.2944 0.4052 0.4052 0.9600 0.9600 1.3951 1.3951 1.6755 1.6755 1.8574 1.8574 2.1569 2.1569 2.3839 2.3839 3.0129 3.0129 5.3108 5.3108 7.1642 7.1642 8.2835 8.2835 8.4056 8.4056 k = 0.2500 0.5000-0.0000 ( 19462 PWs) bands (ev): -18.3506 -18.3506 -18.3501 -18.3501 -17.3176 -17.3176 -17.3167 -17.3167 -17.3056 -17.3056 -16.7132 -16.7132 -8.6479 -8.6479 -8.4296 -8.4296 -8.2682 -8.2682 -5.4411 -5.4411 -3.9832 -3.9832 -3.9772 -3.9772 -3.1956 -3.1956 -0.2839 -0.2839 0.4827 0.4827 0.9632 0.9632 1.4055 1.4055 1.6644 1.6644 1.8452 1.8452 2.1523 2.1523 2.4077 2.4077 3.0422 3.0422 5.2903 5.2903 6.9774 6.9774 8.2984 8.2984 8.4347 8.4347 k = 0.2692 0.5000-0.0000 ( 19486 PWs) bands (ev): -18.3506 -18.3506 -18.3501 -18.3501 -17.3176 -17.3176 -17.3166 -17.3166 -17.3056 -17.3056 -16.7131 -16.7131 -8.6361 -8.6361 -8.4297 -8.4297 -8.2793 -8.2793 -5.4413 -5.4413 -3.9841 -3.9841 -3.9773 -3.9773 -3.2362 -3.2362 -0.2736 -0.2736 0.5494 0.5494 0.9773 0.9773 1.4161 1.4161 1.6537 1.6537 1.8337 1.8337 2.1464 2.1464 2.4319 2.4319 3.0756 3.0756 5.2689 5.2689 6.7894 6.7894 8.3050 8.3050 8.4774 8.4774 k = 0.2885 0.5000-0.0000 ( 19490 PWs) bands (ev): -18.3505 -18.3505 -18.3501 -18.3501 -17.3176 -17.3176 -17.3166 -17.3166 -17.3056 -17.3056 -16.7131 -16.7131 -8.6236 -8.6236 -8.4298 -8.4298 -8.2910 -8.2910 -5.4415 -5.4415 -3.9850 -3.9850 -3.9774 -3.9774 -3.2749 -3.2749 -0.2635 -0.2635 0.6008 0.6008 1.0052 1.0052 1.4269 1.4269 1.6435 1.6435 1.8232 1.8232 2.1395 2.1395 2.4559 2.4559 3.1134 3.1134 5.2466 5.2466 6.6020 6.6020 8.3071 8.3071 8.5257 8.5265 k = 0.3077 0.5000-0.0000 ( 19490 PWs) bands (ev): -18.3505 -18.3505 -18.3501 -18.3501 -17.3175 -17.3175 -17.3166 -17.3166 -17.3056 -17.3056 -16.7131 -16.7131 -8.6106 -8.6106 -8.4299 -8.4299 -8.3033 -8.3033 -5.4417 -5.4417 -3.9859 -3.9859 -3.9774 -3.9774 -3.3111 -3.3111 -0.2537 -0.2537 0.6350 0.6350 1.0470 1.0470 1.4380 1.4380 1.6339 1.6339 1.8144 1.8144 2.1320 2.1320 2.4793 2.4793 3.1560 3.1560 5.2238 5.2238 6.4166 6.4166 8.3073 8.3073 8.5368 8.5368 k = 0.3269 0.5000-0.0000 ( 19482 PWs) bands (ev): -18.3505 -18.3505 -18.3501 -18.3501 -17.3175 -17.3175 -17.3165 -17.3165 -17.3056 -17.3056 -16.7130 -16.7130 -8.5970 -8.5970 -8.4299 -8.4299 -8.3162 -8.3162 -5.4419 -5.4419 -3.9867 -3.9867 -3.9774 -3.9774 -3.3447 -3.3447 -0.2443 -0.2443 0.6545 0.6545 1.0986 1.0986 1.4492 1.4492 1.6251 1.6251 1.8080 1.8080 2.1237 2.1237 2.5017 2.5017 3.2037 3.2037 5.2003 5.2003 6.2353 6.2353 8.3068 8.3068 8.5463 8.5463 k = 0.3462 0.5000-0.0000 ( 19482 PWs) bands (ev): -18.3505 -18.3505 -18.3501 -18.3501 -17.3175 -17.3175 -17.3165 -17.3165 -17.3056 -17.3056 -16.7130 -16.7130 -8.5830 -8.5830 -8.4300 -8.4300 -8.3296 -8.3296 -5.4420 -5.4420 -3.9875 -3.9875 -3.9774 -3.9774 -3.3753 -3.3753 -0.2354 -0.2354 0.6637 0.6637 1.1538 1.1538 1.4601 1.4601 1.6174 1.6174 1.8047 1.8047 2.1149 2.1149 2.5229 2.5229 3.2566 3.2566 5.1761 5.1761 6.0600 6.0600 8.3061 8.3061 8.5537 8.5537 k = 0.3654 0.5000-0.0000 ( 19458 PWs) bands (ev): -18.3505 -18.3505 -18.3501 -18.3501 -17.3175 -17.3175 -17.3165 -17.3165 -17.3056 -17.3056 -16.7130 -16.7130 -8.5685 -8.5685 -8.4301 -8.4301 -8.3435 -8.3435 -5.4422 -5.4422 -3.9883 -3.9883 -3.9773 -3.9773 -3.4028 -3.4028 -0.2272 -0.2272 0.6666 0.6666 1.2071 1.2071 1.4704 1.4704 1.6109 1.6109 1.8055 1.8055 2.1055 2.1055 2.5425 2.5425 3.3145 3.3145 5.1507 5.1507 5.8933 5.8933 8.3055 8.3055 8.5593 8.5593 k = 0.3846 0.5000-0.0000 ( 19452 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3175 -17.3175 -17.3164 -17.3164 -17.3056 -17.3056 -16.7130 -16.7130 -8.5538 -8.5538 -8.4302 -8.4302 -8.3577 -8.3577 -5.4423 -5.4423 -3.9889 -3.9889 -3.9773 -3.9773 -3.4270 -3.4270 -0.2198 -0.2198 0.6659 0.6659 1.2545 1.2545 1.4792 1.4792 1.6059 1.6059 1.8109 1.8109 2.0954 2.0954 2.5602 2.5602 3.3766 3.3766 5.1232 5.1232 5.7387 5.7387 8.3051 8.3051 8.5634 8.5634 k = 0.4038 0.5000-0.0000 ( 19460 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3164 -17.3164 -17.3056 -17.3056 -16.7129 -16.7129 -8.5390 -8.5390 -8.4302 -8.4302 -8.3721 -8.3721 -5.4424 -5.4424 -3.9894 -3.9894 -3.9773 -3.9773 -3.4477 -3.4477 -0.2133 -0.2133 0.6636 0.6636 1.2941 1.2941 1.4857 1.4857 1.6025 1.6025 1.8211 1.8211 2.0849 2.0849 2.5758 2.5758 3.4413 3.4413 5.0921 5.0921 5.6009 5.6009 8.3049 8.3049 8.5676 8.5699 k = 0.4231 0.5000-0.0000 ( 19464 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3164 -17.3164 -17.3056 -17.3056 -16.7129 -16.7129 -8.5241 -8.5241 -8.4303 -8.4303 -8.3866 -8.3866 -5.4425 -5.4425 -3.9899 -3.9899 -3.9772 -3.9772 -3.4648 -3.4648 -0.2078 -0.2078 0.6606 0.6606 1.3255 1.3255 1.4896 1.4896 1.6005 1.6005 1.8351 1.8351 2.0740 2.0740 2.5889 2.5889 3.5061 3.5061 5.0554 5.0554 5.4858 5.4858 8.3049 8.3049 8.5627 8.5627 k = 0.4423 0.5000-0.0000 ( 19488 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3164 -17.3164 -17.3056 -17.3056 -16.7129 -16.7129 -8.5095 -8.5095 -8.4304 -8.4304 -8.4009 -8.4009 -5.4426 -5.4426 -3.9903 -3.9903 -3.9772 -3.9772 -3.4782 -3.4782 -0.2034 -0.2034 0.6578 0.6578 1.3489 1.3489 1.4910 1.4910 1.5995 1.5995 1.8510 1.8510 2.0634 2.0634 2.5995 2.5995 3.5670 3.5670 5.0131 5.0131 5.3987 5.3987 8.3049 8.3049 8.5565 8.5565 k = 0.4615 0.5000-0.0000 ( 19488 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3163 -17.3163 -17.3056 -17.3056 -16.7129 -16.7129 -8.4958 -8.4958 -8.4305 -8.4305 -8.4143 -8.4143 -5.4427 -5.4427 -3.9905 -3.9905 -3.9772 -3.9772 -3.4879 -3.4879 -0.2001 -0.2001 0.6555 0.6555 1.3653 1.3653 1.4909 1.4909 1.5990 1.5990 1.8660 1.8660 2.0538 2.0538 2.6072 2.6072 3.6181 3.6181 4.9700 4.9700 5.3410 5.3410 8.3050 8.3050 8.5517 8.5517 k = 0.4808 0.5000-0.0000 ( 19474 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3163 -17.3163 -17.3056 -17.3056 -16.7129 -16.7129 -8.4845 -8.4845 -8.4308 -8.4308 -8.4250 -8.4250 -5.4427 -5.4427 -3.9907 -3.9907 -3.9772 -3.9772 -3.4937 -3.4937 -0.1982 -0.1982 0.6540 0.6540 1.3750 1.3750 1.4902 1.4902 1.5989 1.5989 1.8770 1.8770 2.0469 2.0469 2.6119 2.6119 3.6529 3.6529 4.9368 4.9368 5.3095 5.3095 8.3051 8.3051 8.5487 8.5487 k = 0.5000 0.5000-0.0000 ( 19496 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3163 -17.3163 -17.3056 -17.3056 -16.7129 -16.7129 -8.4797 -8.4797 -8.4321 -8.4321 -8.4287 -8.4287 -5.4427 -5.4427 -3.9907 -3.9907 -3.9772 -3.9772 -3.4956 -3.4956 -0.1975 -0.1975 0.6535 0.6535 1.3783 1.3783 1.4898 1.4898 1.5988 1.5988 1.8811 1.8811 2.0443 2.0443 2.6135 2.6135 3.6653 3.6653 4.9242 4.9242 5.2996 5.2996 8.3051 8.3051 8.5477 8.5477 k = 0.5000 0.5000-0.0000 ( 19496 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3163 -17.3163 -17.3056 -17.3056 -16.7129 -16.7129 -8.4797 -8.4797 -8.4321 -8.4321 -8.4287 -8.4287 -5.4427 -5.4427 -3.9907 -3.9907 -3.9772 -3.9772 -3.4956 -3.4956 -0.1975 -0.1975 0.6535 0.6535 1.3783 1.3783 1.4898 1.4898 1.5988 1.5988 1.8811 1.8811 2.0443 2.0443 2.6135 2.6135 3.6653 3.6653 4.9242 4.9242 5.2996 5.2996 8.3051 8.3051 8.5477 8.5477 k = 0.4861 0.4861-0.0000 ( 19464 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3163 -17.3163 -17.3056 -17.3056 -16.7129 -16.7129 -8.4848 -8.4848 -8.4305 -8.4305 -8.4252 -8.4252 -5.4427 -5.4427 -3.9907 -3.9907 -3.9772 -3.9772 -3.4936 -3.4936 -0.1982 -0.1982 0.6540 0.6540 1.3749 1.3749 1.4902 1.4902 1.5988 1.5988 1.8768 1.8768 2.0470 2.0470 2.6118 2.6118 3.6522 3.6522 4.9376 4.9376 5.3097 5.3097 8.3051 8.3051 8.5478 8.5478 k = 0.4722 0.4722-0.0000 ( 19480 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3163 -17.3163 -17.3056 -17.3056 -16.7129 -16.7129 -8.4967 -8.4967 -8.4289 -8.4289 -8.4150 -8.4150 -5.4426 -5.4426 -3.9905 -3.9905 -3.9772 -3.9772 -3.4875 -3.4875 -0.2003 -0.2003 0.6556 0.6556 1.3648 1.3648 1.4913 1.4913 1.5989 1.5989 1.8653 1.8653 2.0542 2.0542 2.6070 2.6070 3.6149 3.6149 4.9761 4.9761 5.3398 5.3398 8.3050 8.3050 8.5404 8.5404 k = 0.4583 0.4583-0.0000 ( 19502 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3164 -17.3164 -17.3056 -17.3056 -16.7129 -16.7129 -8.5115 -8.5115 -8.4268 -8.4268 -8.4025 -8.4025 -5.4426 -5.4426 -3.9902 -3.9902 -3.9772 -3.9772 -3.4775 -3.4775 -0.2036 -0.2036 0.6579 0.6579 1.3480 1.3480 1.4929 1.4929 1.5988 1.5988 1.8491 1.8491 2.0639 2.0639 2.5993 2.5993 3.5575 3.5575 5.0357 5.0357 5.3889 5.3889 8.3049 8.3049 8.5219 8.5219 k = 0.4444 0.4444-0.0000 ( 19480 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3164 -17.3164 -17.3056 -17.3056 -16.7129 -16.7129 -8.5277 -8.5277 -8.4239 -8.4239 -8.3894 -8.3894 -5.4425 -5.4425 -3.9899 -3.9899 -3.9772 -3.9772 -3.4634 -3.4634 -0.2082 -0.2082 0.6609 0.6609 1.3246 1.3246 1.4946 1.4946 1.5981 1.5981 1.8312 1.8312 2.0745 2.0745 2.5891 2.5891 3.4853 3.4853 5.1122 5.1122 5.4555 5.4555 8.3047 8.3047 8.4951 8.4951 k = 0.4306 0.4306-0.0000 ( 19456 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3164 -17.3164 -17.3056 -17.3056 -16.7129 -16.7129 -8.5446 -8.5446 -8.4203 -8.4203 -8.3764 -8.3764 -5.4424 -5.4424 -3.9894 -3.9894 -3.9773 -3.9773 -3.4455 -3.4455 -0.2141 -0.2141 0.6640 0.6640 1.2948 1.2948 1.4960 1.4960 1.5966 1.5966 1.8139 1.8139 2.0851 2.0851 2.5769 2.5769 3.4029 3.4029 5.2016 5.2016 5.5377 5.5377 8.3041 8.3041 8.4620 8.4620 k = 0.4167 0.4167-0.0000 ( 19476 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3175 -17.3175 -17.3164 -17.3164 -17.3056 -17.3056 -16.7130 -16.7130 -8.5621 -8.5621 -8.4159 -8.4159 -8.3636 -8.3636 -5.4423 -5.4423 -3.9889 -3.9889 -3.9773 -3.9773 -3.4237 -3.4237 -0.2210 -0.2210 0.6667 0.6667 1.2590 1.2590 1.4966 1.4966 1.5943 1.5943 1.7992 1.7992 2.0950 2.0950 2.5632 2.5632 3.3143 3.3143 5.3013 5.3013 5.6333 5.6333 8.3023 8.3023 8.4242 8.4242 k = 0.4028 0.4028-0.0000 ( 19472 PWs) bands (ev): -18.3505 -18.3505 -18.3501 -18.3501 -17.3175 -17.3175 -17.3165 -17.3165 -17.3056 -17.3056 -16.7130 -16.7130 -8.5798 -8.5798 -8.4108 -8.4108 -8.3513 -8.3513 -5.4422 -5.4422 -3.9884 -3.9884 -3.9773 -3.9773 -3.3981 -3.3981 -0.2289 -0.2289 0.6681 0.6681 1.2182 1.2182 1.4956 1.4956 1.5912 1.5912 1.7882 1.7882 2.1041 2.1041 2.5484 2.5484 3.2227 3.2227 5.4096 5.4096 5.7401 5.7401 8.2968 8.2968 8.3850 8.3850 k = 0.3889 0.3889-0.0000 ( 19472 PWs) bands (ev): -18.3505 -18.3505 -18.3501 -18.3501 -17.3175 -17.3175 -17.3165 -17.3165 -17.3056 -17.3056 -16.7130 -16.7130 -8.5978 -8.5978 -8.4050 -8.4050 -8.3395 -8.3395 -5.4421 -5.4421 -3.9878 -3.9878 -3.9773 -3.9773 -3.3688 -3.3688 -0.2377 -0.2377 0.6670 0.6670 1.1736 1.1736 1.4922 1.4922 1.5883 1.5883 1.7814 1.7814 2.1122 2.1122 2.5328 2.5328 3.1303 3.1303 5.5251 5.5251 5.8560 5.8560 8.2797 8.2797 8.3528 8.3528 k = 0.3750 0.3750-0.0000 ( 19460 PWs) bands (ev): -18.3505 -18.3505 -18.3501 -18.3501 -17.3175 -17.3175 -17.3166 -17.3166 -17.3056 -17.3056 -16.7131 -16.7131 -8.6158 -8.6158 -8.3985 -8.3985 -8.3282 -8.3282 -5.4420 -5.4420 -3.9872 -3.9872 -3.9773 -3.9773 -3.3359 -3.3359 -0.2473 -0.2473 0.6619 0.6619 1.1272 1.1272 1.4857 1.4857 1.5863 1.5863 1.7785 1.7785 2.1196 2.1196 2.5169 2.5169 3.0395 3.0395 5.6471 5.6471 5.9791 5.9791 8.2418 8.2418 8.3369 8.3369 k = 0.3611 0.3611-0.0000 ( 19462 PWs) bands (ev): -18.3505 -18.3505 -18.3501 -18.3501 -17.3175 -17.3175 -17.3166 -17.3166 -17.3056 -17.3056 -16.7131 -16.7131 -8.6339 -8.6339 -8.3914 -8.3914 -8.3175 -8.3175 -5.4419 -5.4419 -3.9867 -3.9867 -3.9772 -3.9772 -3.2996 -3.2996 -0.2575 -0.2575 0.6508 0.6508 1.0812 1.0812 1.4759 1.4759 1.5859 1.5859 1.7788 1.7788 2.1262 2.1262 2.5007 2.5007 2.9518 2.9518 5.7748 5.7748 6.1079 6.1079 8.1893 8.1893 8.3309 8.3309 k = 0.3472 0.3472-0.0000 ( 19470 PWs) bands (ev): -18.3505 -18.3505 -18.3501 -18.3501 -17.3175 -17.3175 -17.3167 -17.3167 -17.3056 -17.3056 -16.7131 -16.7131 -8.6519 -8.6519 -8.3837 -8.3837 -8.3074 -8.3074 -5.4418 -5.4418 -3.9862 -3.9862 -3.9771 -3.9771 -3.2598 -3.2598 -0.2682 -0.2682 0.6316 0.6316 1.0379 1.0379 1.4631 1.4631 1.5873 1.5873 1.7818 1.7818 2.1321 2.1321 2.4844 2.4844 2.8690 2.8690 5.9074 5.9074 6.2411 6.2411 8.1292 8.1292 8.3269 8.3269 k = 0.3333 0.3333-0.0000 ( 19466 PWs) bands (ev): -18.3505 -18.3505 -18.3502 -18.3502 -17.3175 -17.3175 -17.3167 -17.3167 -17.3056 -17.3056 -16.7132 -16.7132 -8.6698 -8.6698 -8.3755 -8.3755 -8.2977 -8.2977 -5.4418 -5.4418 -3.9859 -3.9859 -3.9770 -3.9770 -3.2167 -3.2167 -0.2794 -0.2794 0.6026 0.6026 0.9988 0.9988 1.4481 1.4481 1.5903 1.5903 1.7865 1.7865 2.1375 2.1375 2.4681 2.4681 2.7926 2.7926 6.0444 6.0444 6.3777 6.3777 8.0641 8.0641 8.3193 8.3193 k = 0.3194 0.3194-0.0000 ( 19476 PWs) bands (ev): -18.3506 -18.3506 -18.3502 -18.3502 -17.3176 -17.3176 -17.3168 -17.3168 -17.3056 -17.3056 -16.7132 -16.7132 -8.6875 -8.6875 -8.3669 -8.3669 -8.2887 -8.2887 -5.4418 -5.4418 -3.9856 -3.9856 -3.9769 -3.9769 -3.1704 -3.1704 -0.2909 -0.2909 0.5633 0.5633 0.9639 0.9639 1.4322 1.4322 1.5945 1.5945 1.7925 1.7925 2.1424 2.1424 2.4518 2.4518 2.7239 2.7239 6.1850 6.1850 6.5168 6.5168 7.9949 7.9949 8.2851 8.2851 k = 0.3056 0.3056-0.0000 ( 19472 PWs) bands (ev): -18.3506 -18.3506 -18.3502 -18.3502 -17.3176 -17.3176 -17.3169 -17.3169 -17.3056 -17.3056 -16.7133 -16.7133 -8.7049 -8.7049 -8.3578 -8.3578 -8.2802 -8.2802 -5.4418 -5.4418 -3.9855 -3.9855 -3.9768 -3.9768 -3.1211 -3.1211 -0.3025 -0.3025 0.5147 0.5147 0.9315 0.9315 1.4165 1.4165 1.5998 1.5998 1.7992 1.7992 2.1471 2.1471 2.4357 2.4357 2.6640 2.6640 6.3288 6.3288 6.6575 6.6575 7.9222 7.9222 8.2202 8.2202 k = 0.2917 0.2917-0.0000 ( 19470 PWs) bands (ev): -18.3506 -18.3506 -18.3503 -18.3503 -17.3176 -17.3176 -17.3169 -17.3169 -17.3055 -17.3055 -16.7133 -16.7133 -8.7220 -8.7220 -8.3484 -8.3484 -8.2722 -8.2722 -5.4419 -5.4419 -3.9854 -3.9854 -3.9767 -3.9767 -3.0689 -3.0689 -0.3143 -0.3143 0.4588 0.4588 0.8985 0.8985 1.4024 1.4024 1.6061 1.6061 1.8062 1.8062 2.1516 2.1516 2.4197 2.4197 2.6137 2.6137 6.4749 6.4749 6.7990 6.7990 7.8466 7.8466 8.1543 8.1543 k = 0.2778 0.2778-0.0000 ( 19476 PWs) bands (ev): -18.3506 -18.3506 -18.3503 -18.3503 -17.3176 -17.3176 -17.3170 -17.3170 -17.3055 -17.3055 -16.7134 -16.7134 -8.7388 -8.7388 -8.3387 -8.3387 -8.2647 -8.2647 -5.4420 -5.4420 -3.9855 -3.9855 -3.9767 -3.9767 -3.0139 -3.0139 -0.3260 -0.3260 0.3979 0.3979 0.8617 0.8617 1.3910 1.3910 1.6133 1.6133 1.8131 1.8131 2.1562 2.1562 2.4042 2.4042 2.5731 2.5731 6.6230 6.6230 6.9403 6.9403 7.7689 7.7689 8.0915 8.0915 k = 0.2639 0.2639-0.0000 ( 19482 PWs) bands (ev): -18.3506 -18.3506 -18.3503 -18.3503 -17.3177 -17.3177 -17.3171 -17.3171 -17.3055 -17.3055 -16.7134 -16.7134 -8.7551 -8.7551 -8.3289 -8.3289 -8.2577 -8.2577 -5.4421 -5.4421 -3.9856 -3.9856 -3.9768 -3.9768 -2.9563 -2.9563 -0.3377 -0.3377 0.3340 0.3340 0.8187 0.8187 1.3834 1.3834 1.6216 1.6216 1.8198 1.8198 2.1611 2.1611 2.3899 2.3899 2.5416 2.5416 6.7722 6.7722 7.0800 7.0800 7.6904 7.6904 8.0323 8.0323 k = 0.2500 0.2500-0.0000 ( 19496 PWs) bands (ev): -18.3506 -18.3506 -18.3503 -18.3503 -17.3177 -17.3177 -17.3171 -17.3171 -17.3055 -17.3055 -16.7135 -16.7135 -8.7709 -8.7709 -8.3188 -8.3188 -8.2512 -8.2512 -5.4423 -5.4423 -3.9858 -3.9858 -3.9770 -3.9770 -2.8963 -2.8963 -0.3492 -0.3492 0.2687 0.2687 0.7680 0.7680 1.3799 1.3799 1.6312 1.6312 1.8260 1.8260 2.1664 2.1664 2.3775 2.3775 2.5179 2.5179 6.9219 6.9219 7.2152 7.2152 7.6137 7.6137 7.9772 7.9772 k = 0.2361 0.2361-0.0000 ( 19474 PWs) bands (ev): -18.3506 -18.3506 -18.3504 -18.3504 -17.3177 -17.3177 -17.3172 -17.3172 -17.3055 -17.3055 -16.7135 -16.7135 -8.7861 -8.7861 -8.3087 -8.3087 -8.2452 -8.2452 -5.4426 -5.4426 -3.9861 -3.9861 -3.9774 -3.9774 -2.8339 -2.8339 -0.3605 -0.3605 0.2032 0.2032 0.7093 0.7093 1.3802 1.3802 1.6421 1.6421 1.8316 1.8316 2.1725 2.1725 2.3679 2.3679 2.5006 2.5006 7.0712 7.0712 7.3352 7.3352 7.5485 7.5485 7.9269 7.9269 k = 0.2222 0.2222-0.0000 ( 19488 PWs) bands (ev): -18.3506 -18.3506 -18.3504 -18.3504 -17.3177 -17.3177 -17.3173 -17.3173 -17.3055 -17.3055 -16.7136 -16.7136 -8.8008 -8.8008 -8.2987 -8.2987 -8.2396 -8.2396 -5.4429 -5.4429 -3.9864 -3.9864 -3.9779 -3.9779 -2.7695 -2.7695 -0.3716 -0.3716 0.1385 0.1385 0.6431 0.6431 1.3838 1.3838 1.6545 1.6545 1.8365 1.8365 2.1793 2.1793 2.3616 2.3616 2.4882 2.4882 7.2191 7.2191 7.3820 7.3820 7.5497 7.5497 7.8834 7.8834 k = 0.2083 0.2083-0.0000 ( 19500 PWs) bands (ev): -18.3506 -18.3506 -18.3504 -18.3504 -17.3177 -17.3177 -17.3173 -17.3173 -17.3055 -17.3055 -16.7136 -16.7136 -8.8148 -8.8148 -8.2887 -8.2887 -8.2344 -8.2344 -5.4433 -5.4433 -3.9868 -3.9868 -3.9785 -3.9785 -2.7033 -2.7033 -0.3824 -0.3824 0.0755 0.0755 0.5705 0.5705 1.3899 1.3899 1.6683 1.6683 1.8408 1.8408 2.1871 2.1871 2.3586 2.3586 2.4798 2.4798 7.3252 7.3252 7.3700 7.3700 7.6311 7.6311 7.8526 7.8526 k = 0.1944 0.1944-0.0000 ( 19513 PWs) bands (ev): -18.3506 -18.3506 -18.3505 -18.3505 -17.3178 -17.3178 -17.3174 -17.3174 -17.3055 -17.3055 -16.7137 -16.7137 -8.8281 -8.8281 -8.2788 -8.2788 -8.2296 -8.2296 -5.4437 -5.4437 -3.9872 -3.9872 -3.9793 -3.9793 -2.6355 -2.6355 -0.3930 -0.3930 0.0146 0.0146 0.4928 0.4928 1.3976 1.3976 1.6833 1.6833 1.8444 1.8444 2.1957 2.1957 2.3590 2.3590 2.4743 2.4743 7.2555 7.2555 7.5081 7.5081 7.6838 7.6838 7.8211 7.8211 k = 0.1806 0.1806-0.0000 ( 19519 PWs) bands (ev): -18.3506 -18.3506 -18.3505 -18.3505 -17.3178 -17.3178 -17.3175 -17.3175 -17.3055 -17.3055 -16.7137 -16.7137 -8.8407 -8.8407 -8.2693 -8.2693 -8.2252 -8.2252 -5.4441 -5.4441 -3.9876 -3.9876 -3.9802 -3.9802 -2.5663 -2.5663 -0.4032 -0.4032 -0.0437 -0.0437 0.4114 0.4114 1.4064 1.4064 1.6994 1.6994 1.8472 1.8472 2.2050 2.2050 2.3626 2.3626 2.4710 2.4710 7.1802 7.1802 7.6349 7.6349 7.6831 7.6831 7.7708 7.7708 k = 0.1667 0.1667-0.0000 ( 19479 PWs) bands (ev): -18.3506 -18.3506 -18.3505 -18.3505 -17.3178 -17.3178 -17.3175 -17.3175 -17.3055 -17.3055 -16.7138 -16.7138 -8.8525 -8.8525 -8.2600 -8.2600 -8.2212 -8.2212 -5.4446 -5.4446 -3.9880 -3.9880 -3.9812 -3.9812 -2.4963 -2.4963 -0.4131 -0.4131 -0.0989 -0.0989 0.3276 0.3276 1.4155 1.4155 1.7163 1.7163 1.8494 1.8494 2.2147 2.2147 2.3689 2.3689 2.4696 2.4696 7.1056 7.1056 7.6442 7.6442 7.6935 7.6935 7.7932 7.7932 k = 0.1528 0.1528-0.0000 ( 19495 PWs) bands (ev): -18.3507 -18.3507 -18.3505 -18.3505 -17.3178 -17.3178 -17.3176 -17.3176 -17.3055 -17.3055 -16.7138 -16.7138 -8.8635 -8.8635 -8.2512 -8.2512 -8.2176 -8.2176 -5.4451 -5.4451 -3.9884 -3.9884 -3.9823 -3.9823 -2.4257 -2.4257 -0.4228 -0.4228 -0.1508 -0.1508 0.2427 0.2427 1.4247 1.4247 1.7335 1.7335 1.8510 1.8510 2.2248 2.2248 2.3777 2.3777 2.4695 2.4695 7.0333 7.0333 7.6111 7.6111 7.6465 7.6465 7.8890 7.8890 k = 0.1389 0.1389-0.0000 ( 19483 PWs) bands (ev): -18.3507 -18.3507 -18.3506 -18.3506 -17.3178 -17.3178 -17.3176 -17.3176 -17.3055 -17.3055 -16.7139 -16.7139 -8.8737 -8.8737 -8.2428 -8.2428 -8.2143 -8.2143 -5.4455 -5.4455 -3.9888 -3.9888 -3.9834 -3.9834 -2.3550 -2.3550 -0.4323 -0.4323 -0.1992 -0.1992 0.1581 0.1581 1.4337 1.4337 1.7507 1.7507 1.8520 1.8520 2.2349 2.2349 2.3885 2.3885 2.4704 2.4704 6.9643 6.9643 7.5758 7.5758 7.5977 7.5977 7.9034 7.9034 k = 0.1250 0.1250-0.0000 ( 19491 PWs) bands (ev): -18.3507 -18.3507 -18.3506 -18.3506 -17.3179 -17.3179 -17.3177 -17.3177 -17.3055 -17.3055 -16.7139 -16.7139 -8.8830 -8.8830 -8.2350 -8.2350 -8.2113 -8.2113 -5.4460 -5.4460 -3.9892 -3.9892 -3.9846 -3.9846 -2.2849 -2.2849 -0.4417 -0.4417 -0.2439 -0.2439 0.0752 0.0752 1.4422 1.4422 1.7675 1.7675 1.8525 1.8525 2.2449 2.2449 2.4009 2.4009 2.4720 2.4720 6.8992 6.8992 7.5405 7.5405 7.5525 7.5525 7.8704 7.8704 k = 0.1111 0.1111-0.0000 ( 19489 PWs) bands (ev): -18.3507 -18.3507 -18.3506 -18.3506 -17.3179 -17.3179 -17.3177 -17.3177 -17.3054 -17.3054 -16.7140 -16.7140 -8.8913 -8.8913 -8.2279 -8.2279 -8.2087 -8.2087 -5.4465 -5.4465 -3.9896 -3.9896 -3.9857 -3.9857 -2.2161 -2.2161 -0.4509 -0.4509 -0.2851 -0.2851 -0.0045 -0.0045 1.4500 1.4500 1.7834 1.7834 1.8527 1.8527 2.2545 2.2545 2.4141 2.4141 2.4740 2.4740 6.8389 6.8389 7.5055 7.5055 7.5122 7.5122 7.8370 7.8370 k = 0.0972 0.0972-0.0000 ( 19489 PWs) bands (ev): -18.3507 -18.3507 -18.3506 -18.3506 -17.3179 -17.3179 -17.3178 -17.3178 -17.3054 -17.3054 -16.7140 -16.7140 -8.8988 -8.8988 -8.2214 -8.2214 -8.2064 -8.2064 -5.4470 -5.4470 -3.9899 -3.9899 -3.9868 -3.9868 -2.1495 -2.1495 -0.4602 -0.4602 -0.3231 -0.3231 -0.0792 -0.0792 1.4572 1.4572 1.7982 1.7982 1.8526 1.8526 2.2635 2.2635 2.4278 2.4278 2.4763 2.4763 6.7839 6.7839 7.4709 7.4709 7.4775 7.4775 7.8063 7.8063 k = 0.0833 0.0833-0.0000 ( 19509 PWs) bands (ev): -18.3507 -18.3507 -18.3506 -18.3506 -17.3179 -17.3179 -17.3178 -17.3178 -17.3054 -17.3054 -16.7140 -16.7140 -8.9053 -8.9053 -8.2156 -8.2156 -8.2044 -8.2044 -5.4474 -5.4474 -3.9902 -3.9902 -3.9879 -3.9879 -2.0862 -2.0862 -0.4693 -0.4693 -0.3586 -0.3586 -0.1464 -0.1464 1.4635 1.4635 1.8115 1.8115 1.8524 1.8524 2.2718 2.2718 2.4411 2.4411 2.4786 2.4786 6.7349 6.7349 7.4391 7.4391 7.4467 7.4467 7.7789 7.7789 k = 0.0694 0.0694-0.0000 ( 19493 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3178 -17.3178 -17.3054 -17.3054 -16.7141 -16.7141 -8.9109 -8.9109 -8.2106 -8.2106 -8.2028 -8.2028 -5.4478 -5.4478 -3.9905 -3.9905 -3.9888 -3.9888 -2.0278 -2.0278 -0.4783 -0.4783 -0.3925 -0.3925 -0.2039 -0.2039 1.4690 1.4690 1.8231 1.8231 1.8520 1.8520 2.2792 2.2792 2.4537 2.4537 2.4808 2.4808 6.6923 6.6923 7.4117 7.4117 7.4191 7.4191 7.7551 7.7551 k = 0.0556 0.0556-0.0000 ( 19499 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9154 -8.9154 -8.2065 -8.2065 -8.2014 -8.2014 -5.4481 -5.4481 -3.9907 -3.9907 -3.9896 -3.9896 -1.9757 -1.9757 -0.4866 -0.4866 -0.4253 -0.4253 -0.2494 -0.2494 1.4735 1.4735 1.8328 1.8328 1.8516 1.8516 2.2855 2.2855 2.4648 2.4648 2.4828 2.4828 6.6567 6.6567 7.3890 7.3890 7.3950 7.3950 7.7353 7.7353 k = 0.0417 0.0417-0.0000 ( 19501 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9190 -8.9190 -8.2032 -8.2032 -8.2004 -8.2004 -5.4483 -5.4483 -3.9909 -3.9909 -3.9903 -3.9903 -1.9321 -1.9321 -0.4939 -0.4939 -0.4559 -0.4559 -0.2823 -0.2823 1.4771 1.4771 1.8406 1.8406 1.8512 1.8512 2.2905 2.2905 2.4740 2.4740 2.4844 2.4844 6.6285 6.6285 7.3713 7.3713 7.3752 7.3752 7.7195 7.7195 k = 0.0278 0.0278-0.0000 ( 19507 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9215 -8.9215 -8.2009 -8.2009 -8.1996 -8.1996 -5.4485 -5.4485 -3.9911 -3.9911 -3.9908 -3.9908 -1.8988 -1.8988 -0.4996 -0.4996 -0.4814 -0.4814 -0.3038 -0.3038 1.4797 1.4797 1.8461 1.8461 1.8509 1.8509 2.2942 2.2942 2.4810 2.4810 2.4857 2.4857 6.6081 6.6081 7.3585 7.3585 7.3605 7.3605 7.7080 7.7081 k = 0.0139 0.0139-0.0000 ( 19549 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9230 -8.9230 -8.1995 -8.1995 -8.1992 -8.1992 -5.4486 -5.4486 -3.9911 -3.9911 -3.9911 -3.9911 -1.8780 -1.8780 -0.5032 -0.5032 -0.4985 -0.4985 -0.3156 -0.3156 1.4812 1.4812 1.8495 1.8495 1.8507 1.8507 2.2965 2.2965 2.4852 2.4852 2.4864 2.4864 6.5958 6.5958 7.3509 7.3509 7.3514 7.3514 7.7011 7.7013 k = 0.0000 0.0000 0.0000 ( 19549 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9236 -8.9236 -8.1990 -8.1990 -8.1990 -8.1990 -5.4487 -5.4487 -3.9912 -3.9912 -3.9912 -3.9912 -1.8709 -1.8709 -0.5045 -0.5045 -0.5045 -0.5045 -0.3194 -0.3194 1.4818 1.4818 1.8506 1.8506 1.8506 1.8506 2.2973 2.2973 2.4867 2.4867 2.4867 2.4867 6.5916 6.5916 7.3483 7.3483 7.3483 7.3483 7.6987 7.6987 k = 0.0000 0.0000 0.0000 ( 19549 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9236 -8.9236 -8.1990 -8.1990 -8.1990 -8.1990 -5.4487 -5.4487 -3.9912 -3.9912 -3.9912 -3.9912 -1.8709 -1.8709 -0.5045 -0.5045 -0.5045 -0.5045 -0.3194 -0.3194 1.4818 1.4818 1.8506 1.8506 1.8506 1.8506 2.2973 2.2973 2.4867 2.4867 2.4867 2.4867 6.5916 6.5916 7.3483 7.3483 7.3483 7.3483 7.6987 7.6987 k = 0.0114 0.0114 0.0114 ( 19549 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9230 -8.9230 -8.1993 -8.1993 -8.1993 -8.1993 -5.4486 -5.4486 -3.9911 -3.9911 -3.9911 -3.9911 -1.8780 -1.8780 -0.5028 -0.5028 -0.4989 -0.4989 -0.3156 -0.3156 1.4812 1.4812 1.8494 1.8494 1.8508 1.8508 2.2965 2.2965 2.4851 2.4851 2.4865 2.4865 6.5958 6.5958 7.3510 7.3510 7.3512 7.3512 7.7013 7.7014 k = 0.0227 0.0227 0.0227 ( 19507 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9215 -8.9215 -8.2003 -8.2003 -8.2002 -8.2002 -5.4485 -5.4485 -3.9911 -3.9911 -3.9907 -3.9907 -1.8990 -1.8990 -0.4976 -0.4976 -0.4829 -0.4829 -0.3040 -0.3040 1.4797 1.4797 1.8458 1.8458 1.8512 1.8512 2.2942 2.2942 2.4806 2.4806 2.4860 2.4860 6.6082 6.6082 7.3592 7.3592 7.3599 7.3599 7.7089 7.7090 k = 0.0341 0.0341 0.0341 ( 19501 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9189 -8.9189 -8.2018 -8.2018 -8.2018 -8.2018 -5.4483 -5.4483 -3.9910 -3.9910 -3.9902 -3.9902 -1.9326 -1.9326 -0.4890 -0.4890 -0.4588 -0.4588 -0.2835 -0.2835 1.4771 1.4771 1.8397 1.8397 1.8519 1.8519 2.2905 2.2905 2.4732 2.4732 2.4853 2.4853 6.6286 6.6286 7.3724 7.3724 7.3740 7.3740 7.7217 7.7217 k = 0.0455 0.0455 0.0455 ( 19516 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9154 -8.9154 -8.2040 -8.2040 -8.2039 -8.2039 -5.4481 -5.4481 -3.9908 -3.9908 -3.9896 -3.9896 -1.9771 -1.9771 -0.4770 -0.4770 -0.4295 -0.4295 -0.2531 -0.2531 1.4735 1.4735 1.8313 1.8313 1.8527 1.8527 2.2855 2.2855 2.4633 2.4633 2.4843 2.4843 6.6568 6.6568 7.3904 7.3904 7.3932 7.3932 7.7391 7.7391 k = 0.0568 0.0568 0.0568 ( 19504 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7141 -16.7141 -8.9108 -8.9108 -8.2068 -8.2068 -8.2066 -8.2066 -5.4478 -5.4478 -3.9906 -3.9906 -3.9887 -3.9887 -2.0305 -2.0305 -0.4616 -0.4616 -0.3978 -0.3978 -0.2118 -0.2118 1.4690 1.4690 1.8207 1.8207 1.8536 1.8536 2.2794 2.2794 2.4514 2.4514 2.4833 2.4833 6.6923 6.6923 7.4125 7.4125 7.4168 7.4168 7.7609 7.7610 k = 0.0682 0.0682 0.0682 ( 19498 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3179 -17.3179 -17.3179 -17.3179 -17.3054 -17.3054 -16.7140 -16.7140 -8.9052 -8.9052 -8.2102 -8.2102 -8.2099 -8.2099 -5.4474 -5.4474 -3.9905 -3.9905 -3.9877 -3.9877 -2.0910 -2.0910 -0.4429 -0.4429 -0.3655 -0.3655 -0.1599 -0.1599 1.4635 1.4635 1.8079 1.8079 1.8544 1.8544 2.2722 2.2722 2.4381 2.4381 2.4823 2.4823 6.7346 6.7346 7.4381 7.4381 7.4442 7.4442 7.7865 7.7865 k = 0.0795 0.0795 0.0795 ( 19510 PWs) bands (ev): -18.3507 -18.3507 -18.3507 -18.3507 -17.3178 -17.3178 -17.3178 -17.3178 -17.3054 -17.3054 -16.7140 -16.7140 -8.8986 -8.8986 -8.2141 -8.2141 -8.2137 -8.2137 -5.4470 -5.4470 -3.9903 -3.9903 -3.9866 -3.9866 -2.1571 -2.1571 -0.4209 -0.4209 -0.3327 -0.3327 -0.0991 -0.0991 1.4573 1.4573 1.7930 1.7930 1.8548 1.8548 2.2643 2.2643 2.4239 2.4239 2.4814 2.4814 6.7830 6.7830 7.4667 7.4667 7.4748 7.4748 7.8149 7.8149 k = 0.0909 0.0909 0.0909 ( 19504 PWs) bands (ev): -18.3506 -18.3506 -18.3506 -18.3506 -17.3178 -17.3178 -17.3178 -17.3178 -17.3054 -17.3054 -16.7140 -16.7140 -8.8911 -8.8911 -8.2186 -8.2186 -8.2181 -8.2181 -5.4465 -5.4465 -3.9901 -3.9901 -3.9854 -3.9854 -2.2273 -2.2273 -0.3957 -0.3957 -0.2990 -0.2990 -0.0312 -0.0312 1.4505 1.4505 1.7763 1.7763 1.8546 1.8546 2.2558 2.2558 2.4098 2.4098 2.4807 2.4807 6.8369 6.8369 7.4976 7.4976 7.5079 7.5079 7.8447 7.8447 k = 0.1023 0.1023 0.1023 ( 19498 PWs) bands (ev): -18.3506 -18.3506 -18.3506 -18.3506 -17.3178 -17.3178 -17.3178 -17.3178 -17.3055 -17.3055 -16.7139 -16.7139 -8.8826 -8.8826 -8.2236 -8.2236 -8.2230 -8.2230 -5.4461 -5.4461 -3.9899 -3.9899 -3.9841 -3.9841 -2.3008 -2.3008 -0.3673 -0.3673 -0.2637 -0.2637 0.0417 0.0417 1.4433 1.4433 1.7578 1.7578 1.8534 1.8534 2.2471 2.2471 2.3963 2.3963 2.4804 2.4804 6.8953 6.8953 7.5303 7.5303 7.5429 7.5429 7.8736 7.8736 k = 0.1136 0.1136 0.1136 ( 19492 PWs) bands (ev): -18.3506 -18.3506 -18.3506 -18.3506 -17.3177 -17.3177 -17.3177 -17.3177 -17.3055 -17.3055 -16.7139 -16.7139 -8.8733 -8.8733 -8.2290 -8.2290 -8.2283 -8.2283 -5.4456 -5.4456 -3.9898 -3.9898 -3.9828 -3.9828 -2.3764 -2.3764 -0.3358 -0.3358 -0.2264 -0.2264 0.1180 0.1180 1.4359 1.4359 1.7379 1.7379 1.8509 1.8509 2.2385 2.2385 2.3844 2.3844 2.4806 2.4806 6.9573 6.9573 7.5644 7.5644 7.5795 7.5795 7.8963 7.8963 k = 0.1250 0.1250 0.1250 ( 19501 PWs) bands (ev): -18.3506 -18.3506 -18.3506 -18.3506 -17.3177 -17.3177 -17.3177 -17.3177 -17.3055 -17.3055 -16.7138 -16.7138 -8.8630 -8.8630 -8.2349 -8.2349 -8.2340 -8.2340 -5.4452 -5.4452 -3.9897 -3.9897 -3.9815 -3.9815 -2.4537 -2.4537 -0.3013 -0.3013 -0.1867 -0.1867 0.1962 0.1962 1.4288 1.4288 1.7166 1.7166 1.8467 1.8467 2.2307 2.2307 2.3745 2.3745 2.4814 2.4814 7.0218 7.0218 7.5995 7.5995 7.6172 7.6172 7.8998 7.8998 k = 0.1364 0.1364 0.1364 ( 19495 PWs) bands (ev): -18.3506 -18.3506 -18.3506 -18.3506 -17.3177 -17.3177 -17.3177 -17.3177 -17.3055 -17.3055 -16.7138 -16.7138 -8.8518 -8.8518 -8.2412 -8.2412 -8.2401 -8.2401 -5.4448 -5.4448 -3.9896 -3.9896 -3.9803 -3.9803 -2.5319 -2.5319 -0.2639 -0.2639 -0.1445 -0.1445 0.2751 0.2751 1.4223 1.4223 1.6944 1.6944 1.8403 1.8403 2.2243 2.2243 2.3671 2.3671 2.4827 2.4827 7.0875 7.0875 7.6350 7.6350 7.6553 7.6553 7.8625 7.8625 k = 0.1477 0.1477 0.1477 ( 19519 PWs) bands (ev): -18.3506 -18.3506 -18.3506 -18.3506 -17.3176 -17.3176 -17.3176 -17.3176 -17.3055 -17.3055 -16.7137 -16.7137 -8.8398 -8.8398 -8.2478 -8.2478 -8.2466 -8.2466 -5.4444 -5.4444 -3.9897 -3.9897 -3.9792 -3.9792 -2.6106 -2.6106 -0.2238 -0.2238 -0.0997 -0.0997 0.3535 0.3535 1.4170 1.4170 1.6714 1.6714 1.8314 1.8314 2.2201 2.2201 2.3624 2.3624 2.4848 2.4848 7.1528 7.1528 7.6696 7.6696 7.6907 7.6907 7.7890 7.7890 k = 0.1591 0.1591 0.1591 ( 19507 PWs) bands (ev): -18.3505 -18.3505 -18.3505 -18.3505 -17.3176 -17.3176 -17.3176 -17.3176 -17.3055 -17.3055 -16.7137 -16.7137 -8.8270 -8.8270 -8.2548 -8.2548 -8.2534 -8.2534 -5.4441 -5.4441 -3.9898 -3.9898 -3.9781 -3.9781 -2.6894 -2.6894 -0.1811 -0.1811 -0.0524 -0.0524 0.4303 0.4303 1.4135 1.4135 1.6480 1.6480 1.8200 1.8200 2.2190 2.2190 2.3606 2.3606 2.4877 2.4877 7.2156 7.2156 7.6693 7.6693 7.6998 7.6998 7.7517 7.7517 k = 0.1705 0.1705 0.1705 ( 19495 PWs) bands (ev): -18.3505 -18.3505 -18.3505 -18.3505 -17.3175 -17.3175 -17.3175 -17.3175 -17.3055 -17.3055 -16.7136 -16.7136 -8.8134 -8.8134 -8.2620 -8.2620 -8.2605 -8.2605 -5.4438 -5.4438 -3.9900 -3.9900 -3.9773 -3.9773 -2.7681 -2.7681 -0.1359 -0.1359 -0.0026 -0.0026 0.5043 0.5043 1.4126 1.4126 1.6243 1.6243 1.8060 1.8060 2.2215 2.2215 2.3616 2.3616 2.4913 2.4913 7.2732 7.2732 7.5665 7.5665 7.7122 7.7122 7.7844 7.7844 k = 0.1818 0.1818 0.1818 ( 19489 PWs) bands (ev): -18.3505 -18.3505 -18.3505 -18.3505 -17.3175 -17.3175 -17.3175 -17.3175 -17.3055 -17.3055 -16.7136 -16.7136 -8.7991 -8.7991 -8.2695 -8.2695 -8.2678 -8.2678 -5.4437 -5.4437 -3.9904 -3.9904 -3.9766 -3.9766 -2.8463 -2.8463 -0.0884 -0.0884 0.0496 0.0496 0.5744 0.5744 1.4149 1.4149 1.6008 1.6008 1.7898 1.7898 2.2282 2.2282 2.3652 2.3652 2.4958 2.4958 7.3203 7.3203 7.4528 7.4528 7.6705 7.6705 7.8132 7.8132 k = 0.1932 0.1932 0.1932 ( 19489 PWs) bands (ev): -18.3505 -18.3505 -18.3505 -18.3505 -17.3174 -17.3174 -17.3174 -17.3174 -17.3055 -17.3055 -16.7135 -16.7135 -8.7841 -8.7841 -8.2772 -8.2772 -8.2754 -8.2754 -5.4436 -5.4436 -3.9908 -3.9908 -3.9762 -3.9762 -2.9237 -2.9237 -0.0389 -0.0389 0.1040 0.1040 0.6394 0.6394 1.4211 1.4211 1.5778 1.5778 1.7722 1.7722 2.2396 2.2396 2.3714 2.3714 2.5011 2.5011 7.3157 7.3157 7.3700 7.3700 7.5726 7.5726 7.7977 7.7977 k = 0.2045 0.2045 0.2045 ( 19492 PWs) bands (ev): -18.3505 -18.3505 -18.3505 -18.3505 -17.3174 -17.3174 -17.3174 -17.3174 -17.3055 -17.3055 -16.7134 -16.7134 -8.7685 -8.7685 -8.2850 -8.2850 -8.2830 -8.2830 -5.4436 -5.4436 -3.9914 -3.9914 -3.9760 -3.9760 -3.0003 -3.0003 0.0124 0.0124 0.1602 0.1602 0.6984 0.6984 1.4314 1.4314 1.5555 1.5555 1.7540 1.7540 2.2557 2.2557 2.3801 2.3801 2.5072 2.5072 7.2001 7.2001 7.3698 7.3698 7.4533 7.4533 7.7626 7.7626 k = 0.2159 0.2159 0.2159 ( 19480 PWs) bands (ev): -18.3504 -18.3504 -18.3504 -18.3504 -17.3173 -17.3173 -17.3173 -17.3173 -17.3055 -17.3055 -16.7134 -16.7134 -8.7524 -8.7524 -8.2930 -8.2930 -8.2908 -8.2908 -5.4438 -5.4438 -3.9921 -3.9921 -3.9760 -3.9760 -3.0757 -3.0757 0.0652 0.0652 0.2179 0.2179 0.7506 0.7506 1.4455 1.4455 1.5343 1.5343 1.7367 1.7367 2.2770 2.2770 2.3912 2.3912 2.5142 2.5142 7.0741 7.0741 7.3263 7.3263 7.3437 7.3437 7.7443 7.7443 k = 0.2273 0.2273 0.2273 ( 19459 PWs) bands (ev): -18.3504 -18.3504 -18.3504 -18.3504 -17.3173 -17.3173 -17.3173 -17.3173 -17.3056 -17.3056 -16.7133 -16.7133 -8.7358 -8.7358 -8.3010 -8.3010 -8.2987 -8.2987 -5.4440 -5.4440 -3.9929 -3.9929 -3.9764 -3.9764 -3.1498 -3.1498 0.1192 0.1192 0.2766 0.2766 0.7960 0.7960 1.4619 1.4619 1.5146 1.5146 1.7222 1.7222 2.3034 2.3034 2.4046 2.4046 2.5220 2.5220 6.9456 6.9456 7.1958 7.1958 7.2862 7.2862 7.7464 7.7464 k = 0.2386 0.2386 0.2386 ( 19474 PWs) bands (ev): -18.3504 -18.3504 -18.3504 -18.3504 -17.3172 -17.3172 -17.3172 -17.3172 -17.3056 -17.3056 -16.7133 -16.7133 -8.7187 -8.7187 -8.3090 -8.3090 -8.3065 -8.3065 -5.4444 -5.4444 -3.9938 -3.9938 -3.9770 -3.9770 -3.2225 -3.2225 0.1740 0.1740 0.3358 0.3358 0.8353 0.8353 1.4777 1.4777 1.4968 1.4968 1.7132 1.7132 2.3348 2.3348 2.4208 2.4208 2.5307 2.5307 6.8155 6.8155 7.0634 7.0634 7.2067 7.2067 7.7605 7.7605 k = 0.2500 0.2500 0.2500 ( 19468 PWs) bands (ev): -18.3504 -18.3504 -18.3504 -18.3504 -17.3171 -17.3171 -17.3171 -17.3171 -17.3056 -17.3056 -16.7132 -16.7132 -8.7012 -8.7012 -8.3170 -8.3170 -8.3144 -8.3144 -5.4449 -5.4449 -3.9949 -3.9949 -3.9780 -3.9780 -3.2935 -3.2935 0.2292 0.2292 0.3946 0.3946 0.8698 0.8698 1.4812 1.4812 1.4890 1.4890 1.7126 1.7126 2.3702 2.3702 2.4409 2.4409 2.5402 2.5402 6.6843 6.6843 6.9301 6.9301 7.1141 7.1141 7.7783 7.7783 k = 0.2614 0.2614 0.2614 ( 19486 PWs) bands (ev): -18.3503 -18.3503 -18.3503 -18.3503 -17.3171 -17.3171 -17.3171 -17.3171 -17.3056 -17.3056 -16.7131 -16.7131 -8.6835 -8.6835 -8.3250 -8.3250 -8.3222 -8.3222 -5.4455 -5.4455 -3.9960 -3.9960 -3.9792 -3.9792 -3.3628 -3.3628 0.2842 0.2842 0.4518 0.4518 0.9015 0.9015 1.4684 1.4684 1.4925 1.4925 1.7227 1.7227 2.4067 2.4067 2.4681 2.4681 2.5505 2.5505 6.5526 6.5526 6.7965 6.7965 7.0138 7.0138 7.7951 7.7951 k = 0.2727 0.2727 0.2727 ( 19492 PWs) bands (ev): -18.3503 -18.3503 -18.3503 -18.3503 -17.3170 -17.3170 -17.3170 -17.3170 -17.3056 -17.3056 -16.7131 -16.7131 -8.6656 -8.6656 -8.3329 -8.3329 -8.3299 -8.3299 -5.4462 -5.4462 -3.9973 -3.9973 -3.9807 -3.9807 -3.4302 -3.4302 0.3384 0.3384 0.5060 0.5060 0.9328 0.9328 1.4588 1.4588 1.4878 1.4878 1.7425 1.7425 2.4389 2.4389 2.5079 2.5079 2.5616 2.5616 6.4207 6.4207 6.6632 6.6632 6.9087 6.9087 7.8084 7.8084 k = 0.2841 0.2841 0.2841 ( 19477 PWs) bands (ev): -18.3503 -18.3503 -18.3503 -18.3503 -17.3170 -17.3170 -17.3170 -17.3170 -17.3056 -17.3056 -16.7130 -16.7130 -8.6476 -8.6476 -8.3406 -8.3406 -8.3375 -8.3375 -5.4470 -5.4470 -3.9987 -3.9987 -3.9825 -3.9825 -3.4955 -3.4955 0.3912 0.3912 0.5557 0.5557 0.9664 0.9664 1.4530 1.4530 1.4769 1.4769 1.7689 1.7689 2.4652 2.4652 2.5617 2.5617 2.5735 2.5735 6.2889 6.2889 6.5304 6.5304 6.8005 6.8005 7.8171 7.8171 k = 0.2955 0.2955 0.2955 ( 19468 PWs) bands (ev): -18.3503 -18.3503 -18.3503 -18.3503 -17.3169 -17.3169 -17.3169 -17.3169 -17.3056 -17.3056 -16.7130 -16.7130 -8.6295 -8.6295 -8.3482 -8.3482 -8.3450 -8.3450 -5.4479 -5.4479 -4.0001 -4.0001 -3.9846 -3.9846 -3.5586 -3.5586 0.4419 0.4419 0.5992 0.5992 1.0044 1.0044 1.4514 1.4514 1.4623 1.4623 1.7985 1.7985 2.4885 2.4885 2.5860 2.5860 2.6264 2.6264 6.1574 6.1574 6.3986 6.3986 6.6901 6.6901 7.8207 7.8207 k = 0.3068 0.3068 0.3068 ( 19474 PWs) bands (ev): -18.3502 -18.3502 -18.3502 -18.3502 -17.3169 -17.3169 -17.3169 -17.3169 -17.3056 -17.3056 -16.7129 -16.7129 -8.6116 -8.6116 -8.3555 -8.3555 -8.3522 -8.3522 -5.4489 -5.4489 -4.0017 -4.0017 -3.9869 -3.9869 -3.6194 -3.6194 0.4897 0.4897 0.6354 0.6354 1.0486 1.0486 1.4460 1.4460 1.4547 1.4547 1.8290 1.8290 2.5108 2.5108 2.5993 2.5993 2.6996 2.6996 6.0268 6.0268 6.2682 6.2682 6.5781 6.5781 7.8189 7.8189 k = 0.3182 0.3182 0.3182 ( 19480 PWs) bands (ev): -18.3502 -18.3502 -18.3502 -18.3502 -17.3168 -17.3168 -17.3168 -17.3168 -17.3056 -17.3056 -16.7128 -16.7128 -8.5938 -8.5938 -8.3626 -8.3626 -8.3592 -8.3592 -5.4500 -5.4500 -4.0032 -4.0032 -3.9894 -3.9894 -3.6777 -3.6777 0.5338 0.5338 0.6642 0.6642 1.0993 1.0993 1.4293 1.4293 1.4632 1.4632 1.8589 1.8589 2.5328 2.5328 2.6132 2.6132 2.7798 2.7798 5.8972 5.8972 6.1396 6.1396 6.4650 6.4650 7.8117 7.8117 k = 0.3295 0.3295 0.3295 ( 19501 PWs) bands (ev): -18.3502 -18.3502 -18.3502 -18.3502 -17.3168 -17.3168 -17.3168 -17.3168 -17.3056 -17.3056 -16.7128 -16.7128 -8.5763 -8.5763 -8.3695 -8.3695 -8.3659 -8.3659 -5.4512 -5.4512 -4.0048 -4.0048 -3.9920 -3.9920 -3.7334 -3.7334 0.5738 0.5738 0.6862 0.6862 1.1557 1.1557 1.4133 1.4133 1.4774 1.4774 1.8875 1.8875 2.5549 2.5549 2.6277 2.6277 2.8660 2.8660 5.7691 5.7691 6.0130 6.0130 6.3511 6.3511 7.7992 7.7992 k = 0.3409 0.3409 0.3409 ( 19501 PWs) bands (ev): -18.3502 -18.3502 -18.3502 -18.3502 -17.3167 -17.3167 -17.3167 -17.3167 -17.3057 -17.3057 -16.7127 -16.7127 -8.5592 -8.5592 -8.3760 -8.3760 -8.3724 -8.3724 -5.4524 -5.4524 -4.0065 -4.0065 -3.9948 -3.9948 -3.7863 -3.7863 0.6090 0.6090 0.7026 0.7026 1.2157 1.2157 1.3994 1.3994 1.4973 1.4973 1.9144 1.9144 2.5771 2.5771 2.6428 2.6428 2.9574 2.9574 5.6428 5.6428 5.8891 5.8891 6.2366 6.2366 7.7814 7.7814 k = 0.3523 0.3523 0.3523 ( 19471 PWs) bands (ev): -18.3502 -18.3502 -18.3502 -18.3502 -17.3167 -17.3167 -17.3167 -17.3167 -17.3057 -17.3057 -16.7127 -16.7127 -8.5426 -8.5426 -8.3822 -8.3822 -8.3785 -8.3785 -5.4536 -5.4536 -4.0081 -4.0081 -3.9977 -3.9977 -3.8363 -3.8363 0.6392 0.6392 0.7146 0.7146 1.2748 1.2748 1.3907 1.3907 1.5227 1.5227 1.9394 1.9394 2.5994 2.5994 2.6584 2.6584 3.0533 3.0533 5.5188 5.5188 5.7681 5.7681 6.1216 6.1216 7.7587 7.7587 k = 0.3636 0.3636 0.3636 ( 19475 PWs) bands (ev): -18.3501 -18.3501 -18.3501 -18.3501 -17.3166 -17.3166 -17.3166 -17.3166 -17.3057 -17.3057 -16.7127 -16.7127 -8.5266 -8.5266 -8.3881 -8.3881 -8.3843 -8.3843 -5.4549 -5.4549 -4.0097 -4.0097 -4.0007 -4.0007 -3.8832 -3.8832 0.6645 0.6645 0.7234 0.7234 1.3183 1.3183 1.4008 1.4008 1.5531 1.5531 1.9627 1.9627 2.6218 2.6218 2.6745 2.6745 3.1530 3.1530 5.3976 5.3976 5.6507 5.6507 6.0063 6.0063 7.7315 7.7315 k = 0.3750 0.3750 0.3750 ( 19511 PWs) bands (ev): -18.3501 -18.3501 -18.3501 -18.3501 -17.3166 -17.3166 -17.3166 -17.3166 -17.3057 -17.3057 -16.7126 -16.7126 -8.5114 -8.5114 -8.3936 -8.3936 -8.3896 -8.3896 -5.4561 -5.4561 -4.0113 -4.0113 -4.0039 -4.0039 -3.9267 -3.9267 0.6851 0.6851 0.7299 0.7299 1.3282 1.3282 1.4464 1.4464 1.5877 1.5877 1.9843 1.9843 2.6442 2.6442 2.6909 2.6909 3.2558 3.2558 5.2797 5.2797 5.5374 5.5374 5.8908 5.8908 7.7005 7.7005 k = 0.3864 0.3864 0.3864 ( 19511 PWs) bands (ev): -18.3501 -18.3501 -18.3501 -18.3501 -17.3165 -17.3165 -17.3165 -17.3165 -17.3057 -17.3057 -16.7126 -16.7126 -8.4971 -8.4971 -8.3986 -8.3986 -8.3947 -8.3947 -5.4574 -5.4574 -4.0128 -4.0128 -4.0076 -4.0076 -3.9664 -3.9664 0.7015 0.7015 0.7346 0.7346 1.3228 1.3228 1.5079 1.5079 1.6254 1.6254 2.0042 2.0042 2.6667 2.6667 2.7077 2.7077 3.3613 3.3613 5.1658 5.1658 5.4290 5.4290 5.7753 5.7753 7.6665 7.6665 k = 0.3977 0.3977 0.3977 ( 19526 PWs) bands (ev): -18.3501 -18.3501 -18.3501 -18.3501 -17.3165 -17.3165 -17.3165 -17.3165 -17.3057 -17.3057 -16.7125 -16.7125 -8.4837 -8.4837 -8.4033 -8.4033 -8.3992 -8.3992 -5.4585 -5.4585 -4.0158 -4.0158 -4.0142 -4.0142 -3.9981 -3.9981 0.7142 0.7142 0.7381 0.7381 1.3147 1.3147 1.5716 1.5716 1.6650 1.6650 2.0226 2.0226 2.6891 2.6891 2.7246 2.7246 3.4688 3.4688 5.0567 5.0567 5.3260 5.3260 5.6598 5.6598 7.6309 7.6309 k = 0.4091 0.4091 0.4091 ( 19508 PWs) bands (ev): -18.3501 -18.3501 -18.3501 -18.3501 -17.3165 -17.3165 -17.3165 -17.3165 -17.3057 -17.3057 -16.7125 -16.7125 -8.4713 -8.4713 -8.4075 -8.4075 -8.4034 -8.4034 -5.4597 -5.4597 -4.0416 -4.0416 -4.0155 -4.0155 -4.0084 -4.0084 0.7239 0.7239 0.7406 0.7406 1.3064 1.3064 1.6336 1.6336 1.7050 1.7050 2.0396 2.0396 2.7113 2.7113 2.7415 2.7415 3.5779 3.5779 4.9531 4.9531 5.2295 5.2295 5.5446 5.5446 7.5948 7.5948 k = 0.4205 0.4205 0.4205 ( 19502 PWs) bands (ev): -18.3501 -18.3501 -18.3501 -18.3501 -17.3165 -17.3165 -17.3165 -17.3165 -17.3057 -17.3057 -16.7125 -16.7125 -8.4602 -8.4602 -8.4112 -8.4112 -8.4071 -8.4071 -5.4607 -5.4607 -4.0705 -4.0705 -4.0167 -4.0167 -4.0119 -4.0119 0.7312 0.7312 0.7425 0.7425 1.2989 1.2989 1.6917 1.6917 1.7442 1.7442 2.0553 2.0553 2.7331 2.7331 2.7581 2.7581 3.6880 3.6880 4.8561 4.8561 5.1403 5.1403 5.4301 5.4301 7.5596 7.5596 k = 0.4318 0.4318 0.4318 ( 19508 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7125 -16.7125 -8.4504 -8.4504 -8.4144 -8.4144 -8.4103 -8.4103 -5.4616 -5.4616 -4.0963 -4.0963 -4.0178 -4.0178 -4.0143 -4.0143 0.7364 0.7364 0.7438 0.7438 1.2924 1.2924 1.7445 1.7445 1.7812 1.7812 2.0697 2.0697 2.7543 2.7543 2.7742 2.7742 3.7984 3.7984 4.7669 4.7669 5.0595 5.0595 5.3166 5.3166 7.5265 7.5265 k = 0.4432 0.4432 0.4432 ( 19502 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4420 -8.4420 -8.4171 -8.4171 -8.4131 -8.4131 -5.4625 -5.4625 -4.1185 -4.1185 -4.0188 -4.0188 -4.0164 -4.0164 0.7402 0.7402 0.7448 0.7448 1.2869 1.2869 1.7908 1.7908 1.8148 1.8148 2.0827 2.0827 2.7742 2.7742 2.7892 2.7892 3.9085 3.9085 4.6865 4.6865 4.9882 4.9882 5.2052 5.2052 7.4967 7.4967 k = 0.4545 0.4545 0.4545 ( 19508 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4351 -8.4351 -8.4191 -8.4191 -8.4154 -8.4154 -5.4632 -5.4632 -4.1368 -4.1368 -4.0196 -4.0196 -4.0180 -4.0180 0.7428 0.7428 0.7455 0.7455 1.2824 1.2824 1.8295 1.8295 1.8438 1.8438 2.0942 2.0942 2.7924 2.7924 2.8028 2.8028 4.0169 4.0169 4.6161 4.6161 4.9277 4.9277 5.0972 5.0972 7.4711 7.4711 k = 0.4659 0.4659 0.4659 ( 19514 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4301 -8.4301 -8.4204 -8.4204 -8.4172 -8.4172 -5.4637 -5.4637 -4.1511 -4.1511 -4.0202 -4.0202 -4.0193 -4.0193 0.7446 0.7446 0.7459 0.7459 1.2790 1.2790 1.8599 1.8599 1.8675 1.8675 2.1039 2.1039 2.8079 2.8079 2.8141 2.8141 4.1217 4.1217 4.5563 4.5563 4.8791 4.8791 4.9956 4.9956 7.4504 7.4504 k = 0.4773 0.4773 0.4773 ( 19508 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4272 -8.4272 -8.4206 -8.4206 -8.4184 -8.4184 -5.4641 -5.4641 -4.1614 -4.1614 -4.0206 -4.0206 -4.0203 -4.0203 0.7457 0.7457 0.7462 0.7462 1.2766 1.2766 1.8817 1.8817 1.8849 1.8849 2.1114 2.1114 2.8199 2.8199 2.8228 2.8228 4.2194 4.2194 4.5064 4.5064 4.8434 4.8434 4.9059 4.9059 7.4353 7.4353 k = 0.4886 0.4886 0.4886 ( 19508 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4262 -8.4262 -8.4199 -8.4199 -8.4192 -8.4192 -5.4644 -5.4644 -4.1676 -4.1676 -4.0209 -4.0209 -4.0208 -4.0208 0.7463 0.7463 0.7464 0.7464 1.2751 1.2751 1.8948 1.8948 1.8955 1.8955 2.1162 2.1162 2.8275 2.8275 2.8283 2.8283 4.3019 4.3019 4.4644 4.4644 4.8216 4.8216 4.8398 4.8398 7.4260 7.4260 k = 0.5000 0.5000 0.5000 ( 19400 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4261 -8.4261 -8.4195 -8.4195 -8.4195 -8.4195 -5.4645 -5.4645 -4.1697 -4.1697 -4.0210 -4.0210 -4.0210 -4.0210 0.7465 0.7465 0.7465 0.7465 1.2747 1.2747 1.8991 1.8991 1.8991 1.8991 2.1179 2.1179 2.8301 2.8301 2.8301 2.8301 4.3431 4.3431 4.4400 4.4400 4.8143 4.8143 4.8143 4.8143 7.4229 7.4229 k = 0.5000 0.5000 0.5000 ( 19400 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4261 -8.4261 -8.4195 -8.4195 -8.4195 -8.4195 -5.4645 -5.4645 -4.1697 -4.1697 -4.0210 -4.0210 -4.0210 -4.0210 0.7465 0.7465 0.7465 0.7465 1.2747 1.2747 1.8991 1.8991 1.8991 1.8991 2.1179 2.1179 2.8301 2.8301 2.8301 2.8301 4.3431 4.3431 4.4400 4.4400 4.8143 4.8143 4.8143 4.8143 7.4229 7.4229 k = 0.4861 0.5000 0.4861 ( 19504 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4262 -8.4262 -8.4199 -8.4199 -8.4192 -8.4192 -5.4644 -5.4644 -4.1676 -4.1676 -4.0209 -4.0209 -4.0208 -4.0208 0.7463 0.7463 0.7464 0.7464 1.2751 1.2751 1.8933 1.8933 1.8971 1.8971 2.1162 2.1162 2.8275 2.8275 2.8283 2.8283 4.3024 4.3024 4.4639 4.4639 4.8202 4.8202 4.8411 4.8411 7.4260 7.4260 k = 0.4722 0.5000 0.4722 ( 19520 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4269 -8.4269 -8.4208 -8.4208 -8.4185 -8.4185 -5.4641 -5.4641 -4.1614 -4.1614 -4.0206 -4.0206 -4.0203 -4.0203 0.7456 0.7456 0.7463 0.7463 1.2766 1.2766 1.8757 1.8757 1.8910 1.8910 2.1114 2.1114 2.8198 2.8198 2.8229 2.8229 4.2230 4.2230 4.5021 4.5021 4.8384 4.8384 4.9115 4.9115 7.4352 7.4352 k = 0.4583 0.5000 0.4583 ( 19520 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4291 -8.4291 -8.4216 -8.4216 -8.4170 -8.4170 -5.4637 -5.4637 -4.1512 -4.1512 -4.0201 -4.0201 -4.0194 -4.0194 0.7446 0.7446 0.7459 0.7459 1.2790 1.2790 1.8470 1.8470 1.8808 1.8808 2.1039 2.1039 2.8078 2.8078 2.8140 2.8140 4.1318 4.1318 4.5423 4.5423 4.8701 4.8701 5.0080 5.0080 7.4504 7.4504 k = 0.4444 0.5000 0.4444 ( 19504 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4330 -8.4330 -8.4221 -8.4221 -8.4145 -8.4145 -5.4632 -5.4632 -4.1370 -4.1370 -4.0195 -4.0195 -4.0181 -4.0181 0.7429 0.7429 0.7453 0.7453 1.2824 1.2824 1.8080 1.8080 1.8664 1.8664 2.0941 2.0941 2.7923 2.7923 2.8020 2.8020 4.0373 4.0373 4.5842 4.5842 4.9171 4.9171 5.1188 5.1188 7.4713 7.4713 k = 0.4306 0.5000 0.4306 ( 19498 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4384 -8.4384 -8.4225 -8.4225 -8.4112 -8.4112 -5.4625 -5.4625 -4.1188 -4.1188 -4.0186 -4.0186 -4.0166 -4.0166 0.7403 0.7403 0.7444 0.7444 1.2869 1.2869 1.7598 1.7598 1.8477 1.8477 2.0823 2.0823 2.7742 2.7742 2.7871 2.7871 3.9431 3.9431 4.6264 4.6264 4.9808 4.9808 5.2379 5.2379 7.4974 7.4974 k = 0.4167 0.5000 0.4167 ( 19502 PWs) bands (ev): -18.3501 -18.3501 -18.3500 -18.3500 -17.3165 -17.3165 -17.3164 -17.3164 -17.3057 -17.3057 -16.7125 -16.7125 -8.4452 -8.4452 -8.4228 -8.4228 -8.4071 -8.4071 -5.4617 -5.4617 -4.0968 -4.0968 -4.0175 -4.0175 -4.0147 -4.0147 0.7364 0.7364 0.7430 0.7430 1.2924 1.2924 1.7042 1.7042 1.8248 1.8248 2.0691 2.0691 2.7541 2.7541 2.7698 2.7698 3.8515 3.8515 4.6675 4.6675 5.0611 5.0611 5.3621 5.3621 7.5282 7.5282 k = 0.4028 0.5000 0.4028 ( 19502 PWs) bands (ev): -18.3501 -18.3501 -18.3500 -18.3500 -17.3165 -17.3165 -17.3164 -17.3164 -17.3057 -17.3057 -16.7125 -16.7125 -8.4531 -8.4531 -8.4232 -8.4232 -8.4022 -8.4022 -5.4607 -5.4607 -4.0712 -4.0712 -4.0162 -4.0162 -4.0125 -4.0125 0.7308 0.7308 0.7414 0.7414 1.2989 1.2989 1.6429 1.6429 1.7978 1.7978 2.0546 2.0546 2.7323 2.7323 2.7505 2.7505 3.7636 3.7636 4.7072 4.7072 5.1567 5.1567 5.4897 5.4897 7.5631 7.5631 k = 0.3889 0.5000 0.3889 ( 19510 PWs) bands (ev): -18.3501 -18.3501 -18.3500 -18.3500 -17.3165 -17.3165 -17.3164 -17.3164 -17.3057 -17.3057 -16.7125 -16.7125 -8.4620 -8.4620 -8.4236 -8.4236 -8.3966 -8.3966 -5.4597 -5.4597 -4.0427 -4.0427 -4.0143 -4.0143 -4.0098 -4.0098 0.7225 0.7225 0.7393 0.7393 1.3064 1.3064 1.5778 1.5778 1.7672 1.7672 2.0391 2.0391 2.7090 2.7090 2.7299 2.7299 3.6803 3.6803 4.7456 4.7456 5.2651 5.2651 5.6197 5.6197 7.6015 7.6015 k = 0.3750 0.5000 0.3750 ( 19496 PWs) bands (ev): -18.3501 -18.3501 -18.3500 -18.3500 -17.3166 -17.3166 -17.3164 -17.3164 -17.3057 -17.3057 -16.7125 -16.7125 -8.4719 -8.4719 -8.4240 -8.4240 -8.3903 -8.3903 -5.4585 -5.4585 -4.0187 -4.0187 -4.0098 -4.0098 -4.0013 -4.0013 0.7107 0.7107 0.7368 0.7369 1.3145 1.3145 1.5109 1.5109 1.7335 1.7335 2.0228 2.0228 2.6843 2.6843 2.7085 2.7085 3.6022 3.6022 4.7834 4.7834 5.3842 5.3842 5.7512 5.7512 7.6425 7.6425 k = 0.3611 0.5000 0.3611 ( 19502 PWs) bands (ev): -18.3501 -18.3501 -18.3501 -18.3501 -17.3166 -17.3166 -17.3164 -17.3164 -17.3057 -17.3057 -16.7126 -16.7126 -8.4826 -8.4826 -8.4245 -8.4245 -8.3834 -8.3834 -5.4573 -5.4573 -4.0137 -4.0137 -4.0062 -4.0062 -3.9694 -3.9694 0.6945 0.6945 0.7340 0.7340 1.3228 1.3228 1.4441 1.4441 1.6981 1.6981 2.0058 2.0058 2.6582 2.6582 2.6865 2.6865 3.5294 3.5294 4.8209 4.8209 5.5118 5.5118 5.8838 5.8838 7.6853 7.6853 k = 0.3472 0.5000 0.3472 ( 19494 PWs) bands (ev): -18.3502 -18.3502 -18.3501 -18.3501 -17.3167 -17.3167 -17.3165 -17.3165 -17.3057 -17.3057 -16.7126 -16.7126 -8.4939 -8.4939 -8.4249 -8.4249 -8.3759 -8.3759 -5.4561 -5.4561 -4.0115 -4.0115 -4.0033 -4.0033 -3.9305 -3.9305 0.6727 0.6727 0.7305 0.7305 1.3299 1.3299 1.3797 1.3797 1.6627 1.6627 1.9883 1.9883 2.6309 2.6309 2.6642 2.6642 3.4622 3.4622 4.8584 4.8584 5.6463 5.6463 6.0172 6.0172 7.7292 7.7292 k = 0.3333 0.5000 0.3333 ( 19490 PWs) bands (ev): -18.3502 -18.3502 -18.3501 -18.3501 -17.3168 -17.3168 -17.3165 -17.3165 -17.3057 -17.3057 -16.7126 -16.7126 -8.5059 -8.5059 -8.4254 -8.4254 -8.3679 -8.3679 -5.4548 -5.4548 -4.0096 -4.0096 -4.0006 -4.0006 -3.8881 -3.8881 0.6444 0.6444 0.7261 0.7261 1.3102 1.3102 1.3434 1.3434 1.6295 1.6295 1.9704 1.9704 2.6026 2.6026 2.6417 2.6417 3.4005 3.4005 4.8960 4.8960 5.7861 5.7861 6.1508 6.1508 7.7732 7.7732 k = 0.3194 0.5000 0.3194 ( 19504 PWs) bands (ev): -18.3502 -18.3502 -18.3501 -18.3501 -17.3168 -17.3168 -17.3165 -17.3165 -17.3057 -17.3057 -16.7127 -16.7127 -8.5184 -8.5184 -8.4259 -8.4259 -8.3595 -8.3595 -5.4535 -5.4535 -4.0077 -4.0077 -3.9979 -3.9979 -3.8427 -3.8427 0.6091 0.6091 0.7205 0.7205 1.2524 1.2524 1.3458 1.3458 1.6017 1.6017 1.9523 1.9523 2.5737 2.5737 2.6190 2.6190 3.3442 3.3442 4.9335 4.9335 5.9303 5.9303 6.2846 6.2846 7.8164 7.8164 k = 0.3056 0.5000 0.3056 ( 19508 PWs) bands (ev): -18.3502 -18.3502 -18.3501 -18.3501 -17.3169 -17.3169 -17.3165 -17.3165 -17.3057 -17.3057 -16.7127 -16.7127 -8.5312 -8.5312 -8.4263 -8.4263 -8.3507 -8.3507 -5.4522 -5.4522 -4.0057 -4.0057 -3.9953 -3.9953 -3.7947 -3.7947 0.5666 0.5666 0.7129 0.7129 1.1958 1.1958 1.3468 1.3468 1.5822 1.5822 1.9340 1.9340 2.5445 2.5445 2.5961 2.5961 3.2930 3.2930 4.9709 4.9709 6.0778 6.0778 6.4181 6.4181 7.8582 7.8582 k = 0.2917 0.5000 0.2917 ( 19502 PWs) bands (ev): -18.3503 -18.3503 -18.3501 -18.3501 -17.3169 -17.3169 -17.3165 -17.3165 -17.3057 -17.3057 -16.7128 -16.7128 -8.5444 -8.5444 -8.4267 -8.4267 -8.3415 -8.3415 -5.4510 -5.4510 -4.0037 -4.0037 -3.9928 -3.9928 -3.7442 -3.7442 0.5175 0.5175 0.7023 0.7023 1.1421 1.1421 1.3442 1.3442 1.5730 1.5730 1.9159 1.9159 2.5151 2.5151 2.5730 2.5730 3.2466 3.2466 5.0079 5.0079 6.2276 6.2276 6.5512 6.5512 7.8977 7.8977 k = 0.2778 0.5000 0.2778 ( 19510 PWs) bands (ev): -18.3503 -18.3503 -18.3501 -18.3501 -17.3170 -17.3170 -17.3166 -17.3166 -17.3056 -17.3056 -16.7128 -16.7128 -8.5576 -8.5576 -8.4271 -8.4271 -8.3320 -8.3320 -5.4497 -5.4497 -4.0016 -4.0016 -3.9904 -3.9904 -3.6915 -3.6915 0.4627 0.4627 0.6870 0.6870 1.0922 1.0922 1.3389 1.3389 1.5741 1.5741 1.8980 1.8980 2.4859 2.4859 2.5498 2.5498 3.2046 3.2046 5.0445 5.0445 6.3792 6.3792 6.6837 6.6837 7.9344 7.9344 k = 0.2639 0.5000 0.2639 ( 19518 PWs) bands (ev): -18.3503 -18.3503 -18.3501 -18.3501 -17.3171 -17.3171 -17.3166 -17.3166 -17.3056 -17.3056 -16.7129 -16.7129 -8.5710 -8.5710 -8.4275 -8.4275 -8.3224 -8.3224 -5.4486 -5.4486 -3.9996 -3.9996 -3.9881 -3.9881 -3.6369 -3.6369 0.4036 0.4036 0.6649 0.6649 1.0475 1.0475 1.3329 1.3329 1.5835 1.5835 1.8807 1.8807 2.4570 2.4570 2.5266 2.5266 3.1665 3.1665 5.0803 5.0803 6.5316 6.5316 6.8153 6.8153 7.9678 7.9678 k = 0.2500 0.5000 0.2500 ( 19514 PWs) bands (ev): -18.3504 -18.3504 -18.3501 -18.3501 -17.3172 -17.3172 -17.3166 -17.3166 -17.3056 -17.3056 -16.7129 -16.7129 -8.5842 -8.5842 -8.4278 -8.4278 -8.3126 -8.3126 -5.4474 -5.4474 -3.9976 -3.9976 -3.9861 -3.9861 -3.5806 -3.5806 0.3415 0.3415 0.6338 0.6338 1.0101 1.0101 1.3281 1.3281 1.5990 1.5990 1.8642 1.8642 2.4286 2.4286 2.5032 2.5032 3.1322 3.1322 5.1152 5.1152 6.6842 6.6842 6.9459 6.9459 7.9976 7.9976 k = 0.2361 0.5000 0.2361 ( 19500 PWs) bands (ev): -18.3504 -18.3504 -18.3501 -18.3501 -17.3172 -17.3172 -17.3166 -17.3166 -17.3056 -17.3056 -16.7130 -16.7130 -8.5973 -8.5973 -8.4281 -8.4281 -8.3027 -8.3027 -5.4464 -5.4464 -3.9955 -3.9955 -3.9842 -3.9842 -3.5229 -3.5229 0.2778 0.2778 0.5922 0.5922 0.9817 0.9817 1.3252 1.3252 1.6183 1.6183 1.8490 1.8490 2.4007 2.4007 2.4800 2.4800 3.1011 3.1011 5.1489 5.1489 6.8363 6.8363 7.0753 7.0753 8.0239 8.0239 k = 0.2222 0.5000 0.2222 ( 19504 PWs) bands (ev): -18.3504 -18.3504 -18.3501 -18.3501 -17.3173 -17.3173 -17.3167 -17.3167 -17.3056 -17.3056 -16.7130 -16.7130 -8.6102 -8.6102 -8.4283 -8.4283 -8.2929 -8.2929 -5.4454 -5.4454 -3.9935 -3.9935 -3.9826 -3.9826 -3.4642 -3.4642 0.2136 0.2136 0.5405 0.5405 0.9629 0.9629 1.3245 1.3245 1.6399 1.6399 1.8356 1.8356 2.3736 2.3736 2.4569 2.4569 3.0730 3.0730 5.1814 5.1814 6.9868 6.9868 7.2033 7.2033 8.0466 8.0466 k = 0.2083 0.5000 0.2083 ( 19488 PWs) bands (ev): -18.3505 -18.3505 -18.3501 -18.3501 -17.3174 -17.3174 -17.3167 -17.3167 -17.3056 -17.3056 -16.7131 -16.7131 -8.6228 -8.6228 -8.4285 -8.4285 -8.2832 -8.2832 -5.4445 -5.4445 -3.9916 -3.9916 -3.9811 -3.9811 -3.4046 -3.4046 0.1498 0.1498 0.4805 0.4805 0.9525 0.9525 1.3257 1.3257 1.6621 1.6621 1.8249 1.8249 2.3473 2.3473 2.4342 2.4342 3.0475 3.0475 5.2123 5.2123 7.1350 7.1350 7.3299 7.3299 8.0660 8.0660 k = 0.1944 0.5000 0.1944 ( 19468 PWs) bands (ev): -18.3505 -18.3505 -18.3502 -18.3502 -17.3174 -17.3174 -17.3167 -17.3167 -17.3056 -17.3056 -16.7131 -16.7131 -8.6349 -8.6349 -8.4287 -8.4287 -8.2736 -8.2736 -5.4437 -5.4437 -3.9897 -3.9897 -3.9798 -3.9798 -3.3447 -3.3447 0.0872 0.0872 0.4145 0.4145 0.9489 0.9489 1.3282 1.3282 1.6832 1.6832 1.8179 1.8179 2.3216 2.3216 2.4121 2.4121 3.0243 3.0243 5.2415 5.2415 7.2797 7.2797 7.4549 7.4549 8.0824 8.0824 k = 0.1806 0.5000 0.1806 ( 19492 PWs) bands (ev): -18.3505 -18.3505 -18.3502 -18.3502 -17.3175 -17.3175 -17.3167 -17.3167 -17.3056 -17.3056 -16.7131 -16.7131 -8.6465 -8.6465 -8.4288 -8.4288 -8.2643 -8.2643 -5.4429 -5.4429 -3.9880 -3.9880 -3.9788 -3.9788 -3.2848 -3.2848 0.0265 0.0265 0.3451 0.3451 0.9505 0.9505 1.3314 1.3314 1.7012 1.7012 1.8163 1.8163 2.2968 2.2968 2.3909 2.3909 3.0033 3.0033 5.2689 5.2689 7.4196 7.4196 7.5783 7.5783 8.0960 8.0960 k = 0.1667 0.5000 0.1667 ( 19488 PWs) bands (ev): -18.3505 -18.3505 -18.3502 -18.3502 -17.3175 -17.3175 -17.3167 -17.3167 -17.3056 -17.3056 -16.7132 -16.7132 -8.6576 -8.6576 -8.4289 -8.4289 -8.2553 -8.2553 -5.4423 -5.4423 -3.9863 -3.9863 -3.9779 -3.9779 -3.2253 -3.2253 -0.0319 -0.0319 0.2741 0.2741 0.9561 0.9561 1.3348 1.3348 1.7145 1.7145 1.8214 1.8214 2.2725 2.2725 2.3710 2.3710 2.9841 2.9841 5.2943 5.2943 7.5532 7.5532 7.6999 7.6999 8.1073 8.1073 k = 0.1528 0.5000 0.1528 ( 19494 PWs) bands (ev): -18.3506 -18.3506 -18.3502 -18.3502 -17.3176 -17.3176 -17.3168 -17.3168 -17.3056 -17.3056 -16.7132 -16.7132 -8.6680 -8.6680 -8.4290 -8.4290 -8.2467 -8.2467 -5.4417 -5.4417 -3.9848 -3.9848 -3.9771 -3.9771 -3.1667 -3.1667 -0.0877 -0.0877 0.2035 0.2035 0.9645 0.9645 1.3376 1.3376 1.7228 1.7228 1.8331 1.8331 2.2487 2.2487 2.3527 2.3527 2.9667 2.9667 5.3177 5.3177 7.6790 7.6790 7.8193 7.8193 8.1165 8.1165 k = 0.1389 0.5000 0.1389 ( 19490 PWs) bands (ev): -18.3506 -18.3506 -18.3502 -18.3502 -17.3177 -17.3177 -17.3168 -17.3168 -17.3056 -17.3056 -16.7133 -16.7133 -8.6777 -8.6777 -8.4290 -8.4290 -8.2385 -8.2385 -5.4412 -5.4412 -3.9834 -3.9834 -3.9765 -3.9765 -3.1096 -3.1096 -0.1405 -0.1405 0.1346 0.1346 0.9751 0.9751 1.3396 1.3396 1.7281 1.7281 1.8492 1.8492 2.2252 2.2252 2.3365 2.3365 2.9509 2.9509 5.3390 5.3390 7.7955 7.7955 7.9352 7.9352 8.1245 8.1245 k = 0.1250 0.5000 0.1250 ( 19480 PWs) bands (ev): -18.3506 -18.3506 -18.3502 -18.3502 -17.3177 -17.3177 -17.3168 -17.3168 -17.3056 -17.3056 -16.7133 -16.7133 -8.6867 -8.6867 -8.4290 -8.4290 -8.2309 -8.2309 -5.4408 -5.4408 -3.9823 -3.9823 -3.9759 -3.9759 -3.0545 -3.0545 -0.1901 -0.1901 0.0688 0.0688 0.9873 0.9873 1.3403 1.3403 1.7325 1.7325 1.8671 1.8671 2.2020 2.2020 2.3229 2.3229 2.9366 2.9366 5.3581 5.3581 7.9009 7.9009 8.0443 8.0443 8.1336 8.1336 k = 0.1111 0.5000 0.1111 ( 19468 PWs) bands (ev): -18.3506 -18.3506 -18.3502 -18.3502 -17.3178 -17.3178 -17.3168 -17.3168 -17.3055 -17.3055 -16.7133 -16.7133 -8.6949 -8.6949 -8.4290 -8.4290 -8.2239 -8.2239 -5.4404 -5.4404 -3.9813 -3.9813 -3.9753 -3.9753 -3.0022 -3.0022 -0.2364 -0.2364 0.0072 0.0072 1.0005 1.0005 1.3395 1.3395 1.7375 1.7375 1.8850 1.8850 2.1789 2.1789 2.3121 2.3121 2.9236 2.9236 5.3751 5.3751 7.9908 7.9908 8.1255 8.1255 8.1656 8.1656 k = 0.0972 0.5000 0.0972 ( 19492 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3178 -17.3178 -17.3168 -17.3168 -17.3055 -17.3055 -16.7134 -16.7134 -8.7022 -8.7022 -8.4290 -8.4290 -8.2176 -8.2176 -5.4401 -5.4401 -3.9806 -3.9806 -3.9747 -3.9747 -2.9533 -2.9533 -0.2791 -0.2791 -0.0490 -0.0490 1.0142 1.0142 1.3373 1.3373 1.7437 1.7437 1.9016 1.9016 2.1561 2.1561 2.3041 2.3041 2.9121 2.9121 5.3898 5.3898 8.0532 8.0532 8.1587 8.1587 8.2479 8.2479 k = 0.0833 0.5000 0.0833 ( 19488 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3178 -17.3178 -17.3168 -17.3168 -17.3055 -17.3055 -16.7134 -16.7134 -8.7086 -8.7086 -8.4289 -8.4289 -8.2120 -8.2120 -5.4399 -5.4399 -3.9801 -3.9801 -3.9742 -3.9742 -2.9086 -2.9086 -0.3179 -0.3179 -0.0990 -0.0990 1.0278 1.0278 1.3337 1.3337 1.7512 1.7512 1.9165 1.9165 2.1337 2.1337 2.2989 2.2989 2.9019 2.9019 5.4024 5.4024 8.0775 8.0775 8.2058 8.2058 8.3228 8.3228 k = 0.0694 0.5000 0.0694 ( 19496 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3168 -17.3168 -17.3055 -17.3055 -16.7134 -16.7134 -8.7141 -8.7141 -8.4289 -8.4289 -8.2072 -8.2072 -5.4397 -5.4397 -3.9798 -3.9798 -3.9736 -3.9736 -2.8689 -2.8689 -0.3525 -0.3525 -0.1419 -0.1419 1.0410 1.0410 1.3292 1.3292 1.7595 1.7595 1.9295 1.9295 2.1120 2.1120 2.2960 2.2960 2.8931 2.8931 5.4130 5.4130 8.0808 8.0808 8.2528 8.2528 8.3789 8.3789 k = 0.0556 0.5000 0.0556 ( 19470 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3168 -17.3168 -17.3055 -17.3055 -16.7134 -16.7134 -8.7186 -8.7186 -8.4289 -8.4289 -8.2031 -8.2031 -5.4395 -5.4395 -3.9796 -3.9796 -3.9731 -3.9731 -2.8350 -2.8350 -0.3823 -0.3823 -0.1774 -0.1774 1.0531 1.0531 1.3242 1.3242 1.7682 1.7682 1.9407 1.9407 2.0916 2.0916 2.2949 2.2949 2.8857 2.8857 5.4214 5.4214 8.0769 8.0769 8.2830 8.2830 8.4026 8.4026 k = 0.0417 0.5000 0.0417 ( 19490 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7134 -16.7134 -8.7221 -8.7221 -8.4288 -8.4288 -8.2000 -8.2000 -5.4394 -5.4394 -3.9795 -3.9795 -3.9727 -3.9727 -2.8077 -2.8077 -0.4066 -0.4066 -0.2050 -0.2050 1.0635 1.0635 1.3193 1.3193 1.7764 1.7764 1.9503 1.9503 2.0732 2.0732 2.2949 2.2949 2.8799 2.8799 5.4280 5.4280 8.0709 8.0709 8.2948 8.2948 8.4031 8.4031 k = 0.0278 0.5000 0.0278 ( 19498 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7135 -16.7135 -8.7247 -8.7247 -8.4288 -8.4288 -8.1977 -8.1977 -5.4393 -5.4393 -3.9794 -3.9794 -3.9724 -3.9724 -2.7876 -2.7876 -0.4247 -0.4247 -0.2246 -0.2246 1.0715 1.0715 1.3152 1.3152 1.7832 1.7832 1.9582 1.9582 2.0579 2.0579 2.2955 2.2955 2.8757 2.8757 5.4326 5.4326 8.0652 8.0652 8.2963 8.2963 8.3989 8.3989 k = 0.0139 0.5000 0.0139 ( 19502 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7135 -16.7135 -8.7262 -8.7262 -8.4288 -8.4288 -8.1963 -8.1963 -5.4393 -5.4393 -3.9794 -3.9794 -3.9722 -3.9722 -2.7753 -2.7753 -0.4358 -0.4358 -0.2364 -0.2364 1.0766 1.0766 1.3124 1.3124 1.7877 1.7877 1.9639 1.9639 2.0472 2.0472 2.2961 2.2961 2.8731 2.8731 5.4353 5.4353 8.0612 8.0612 8.2948 8.2948 8.3950 8.3951 k = 0.0000 0.5000-0.0000 ( 19506 PWs) bands (ev): -18.3507 -18.3507 -18.3502 -18.3502 -17.3179 -17.3179 -17.3169 -17.3169 -17.3055 -17.3055 -16.7135 -16.7135 -8.7267 -8.7267 -8.4288 -8.4288 -8.1958 -8.1958 -5.4393 -5.4393 -3.9794 -3.9794 -3.9722 -3.9722 -2.7712 -2.7712 -0.4396 -0.4396 -0.2404 -0.2404 1.0784 1.0784 1.3114 1.3114 1.7893 1.7893 1.9661 1.9661 2.0433 2.0433 2.2963 2.2963 2.8722 2.8722 5.4362 5.4362 8.0597 8.0597 8.2940 8.2940 8.3936 8.3936 k = 0.5000 0.5000-0.0000 ( 19496 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3163 -17.3163 -17.3056 -17.3056 -16.7129 -16.7129 -8.4797 -8.4797 -8.4321 -8.4321 -8.4287 -8.4287 -5.4427 -5.4427 -3.9907 -3.9907 -3.9772 -3.9772 -3.4956 -3.4956 -0.1975 -0.1975 0.6535 0.6535 1.3783 1.3783 1.4898 1.4898 1.5988 1.5988 1.8811 1.8811 2.0443 2.0443 2.6135 2.6135 3.6653 3.6653 4.9242 4.9242 5.2996 5.2996 8.3051 8.3051 8.5477 8.5477 k = 0.5000 0.5000 0.0192 ( 19464 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3163 -17.3163 -17.3056 -17.3056 -16.7129 -16.7129 -8.4795 -8.4795 -8.4320 -8.4320 -8.4286 -8.4286 -5.4428 -5.4428 -3.9908 -3.9908 -3.9773 -3.9773 -3.4988 -3.4988 -0.1915 -0.1915 0.6539 0.6539 1.3695 1.3695 1.4998 1.4998 1.5957 1.5957 1.8807 1.8807 2.0492 2.0492 2.6139 2.6139 3.6657 3.6657 4.9230 4.9230 5.2982 5.2982 8.2832 8.2832 8.5437 8.5437 k = 0.5000 0.5000 0.0385 ( 19496 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3163 -17.3163 -17.3056 -17.3056 -16.7129 -16.7129 -8.4789 -8.4789 -8.4319 -8.4319 -8.4285 -8.4285 -5.4430 -5.4430 -3.9911 -3.9911 -3.9778 -3.9778 -3.5084 -3.5084 -0.1735 -0.1735 0.6552 0.6552 1.3491 1.3491 1.5236 1.5236 1.5867 1.5867 1.8796 1.8796 2.0634 2.0634 2.6150 2.6150 3.6672 3.6672 4.9192 4.9192 5.2939 5.2939 8.2257 8.2257 8.5313 8.5313 k = 0.5000 0.5000 0.0577 ( 19492 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3163 -17.3163 -17.3056 -17.3056 -16.7129 -16.7129 -8.4779 -8.4779 -8.4318 -8.4318 -8.4284 -8.4284 -5.4434 -5.4434 -3.9917 -3.9917 -3.9786 -3.9786 -3.5240 -3.5240 -0.1440 -0.1440 0.6574 0.6574 1.3246 1.3246 1.5538 1.5538 1.5728 1.5728 1.8783 1.8783 2.0853 2.0853 2.6170 2.6170 3.6695 3.6695 4.9130 4.9130 5.2868 5.2868 8.1446 8.1446 8.5093 8.5093 k = 0.5000 0.5000 0.0769 ( 19504 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3174 -17.3174 -17.3163 -17.3163 -17.3056 -17.3056 -16.7129 -16.7129 -8.4765 -8.4765 -8.4316 -8.4316 -8.4281 -8.4281 -5.4439 -5.4439 -3.9924 -3.9924 -3.9797 -3.9797 -3.5452 -3.5452 -0.1036 -0.1036 0.6603 0.6603 1.2995 1.2995 1.5553 1.5553 1.5871 1.5871 1.8773 1.8773 2.1133 2.1133 2.6198 2.6198 3.6729 3.6729 4.9043 4.9043 5.2768 5.2768 8.0467 8.0467 8.4763 8.4763 k = 0.5000 0.5000 0.0962 ( 19500 PWs) bands (ev): -18.3505 -18.3505 -18.3500 -18.3500 -17.3173 -17.3173 -17.3163 -17.3163 -17.3056 -17.3056 -16.7128 -16.7128 -8.4748 -8.4748 -8.4313 -8.4313 -8.4279 -8.4279 -5.4446 -5.4446 -3.9934 -3.9934 -3.9811 -3.9811 -3.5714 -3.5714 -0.0532 -0.0532 0.6639 0.6639 1.2753 1.2753 1.5352 1.5352 1.6218 1.6218 1.8767 1.8767 2.1461 2.1461 2.6234 2.6234 3.6773 3.6773 4.8934 4.8934 5.2642 5.2642 7.9352 7.9352 8.4319 8.4319 k = 0.5000 0.5000 0.1154 ( 19504 PWs) bands (ev): -18.3504 -18.3504 -18.3500 -18.3500 -17.3173 -17.3173 -17.3163 -17.3163 -17.3056 -17.3056 -16.7128 -16.7128 -8.4727 -8.4727 -8.4310 -8.4310 -8.4275 -8.4275 -5.4454 -5.4454 -3.9945 -3.9945 -3.9828 -3.9828 -3.6019 -3.6019 0.0062 0.0062 0.6682 0.6682 1.2530 1.2530 1.5136 1.5136 1.6575 1.6575 1.8765 1.8765 2.1824 2.1824 2.6279 2.6279 3.6827 3.6827 4.8801 4.8801 5.2489 5.2489 7.8119 7.8119 8.3770 8.3770 k = 0.5000 0.5000 0.1346 ( 19488 PWs) bands (ev): -18.3504 -18.3504 -18.3500 -18.3500 -17.3172 -17.3172 -17.3163 -17.3163 -17.3056 -17.3056 -16.7128 -16.7128 -8.4703 -8.4703 -8.4306 -8.4306 -8.4271 -8.4271 -5.4464 -5.4464 -3.9958 -3.9958 -3.9846 -3.9846 -3.6359 -3.6359 0.0733 0.0733 0.6731 0.6731 1.2331 1.2331 1.4914 1.4914 1.6934 1.6934 1.8767 1.8767 2.2213 2.2213 2.6333 2.6333 3.6893 3.6893 4.8647 4.8647 5.2312 5.2312 7.6781 7.6781 8.3140 8.3140 k = 0.5000 0.5000 0.1538 ( 19472 PWs) bands (ev): -18.3504 -18.3504 -18.3500 -18.3500 -17.3172 -17.3172 -17.3163 -17.3163 -17.3056 -17.3056 -16.7128 -16.7128 -8.4676 -8.4676 -8.4302 -8.4302 -8.4267 -8.4267 -5.4474 -5.4474 -3.9973 -3.9973 -3.9868 -3.9868 -3.6727 -3.6727 0.1465 0.1465 0.6784 0.6784 1.2165 1.2165 1.4692 1.4692 1.7294 1.7294 1.8773 1.8773 2.2622 2.2622 2.6395 2.6395 3.6971 3.6971 4.8474 4.8474 5.2111 5.2111 7.5349 7.5349 8.2455 8.2455 k = 0.5000 0.5000 0.1731 ( 19480 PWs) bands (ev): -18.3504 -18.3504 -18.3500 -18.3500 -17.3171 -17.3171 -17.3163 -17.3163 -17.3057 -17.3057 -16.7128 -16.7128 -8.4647 -8.4647 -8.4298 -8.4298 -8.4262 -8.4262 -5.4485 -5.4485 -3.9988 -3.9988 -3.9890 -3.9890 -3.7116 -3.7116 0.2243 0.2243 0.6840 0.6840 1.2040 1.2040 1.4474 1.4474 1.7650 1.7650 1.8782 1.8782 2.3045 2.3045 2.6467 2.6467 3.7062 3.7062 4.8282 4.8282 5.1888 5.1888 7.3832 7.3832 8.1740 8.1740 k = 0.5000 0.5000 0.1923 ( 19464 PWs) bands (ev): -18.3503 -18.3503 -18.3500 -18.3500 -17.3171 -17.3171 -17.3163 -17.3163 -17.3057 -17.3057 -16.7127 -16.7127 -8.4616 -8.4616 -8.4293 -8.4293 -8.4257 -8.4257 -5.4497 -5.4497 -4.0005 -4.0005 -3.9915 -3.9915 -3.7517 -3.7517 0.3044 0.3044 0.6899 0.6899 1.1967 1.1967 1.4264 1.4264 1.8001 1.8001 1.8793 1.8793 2.3477 2.3477 2.6548 2.6548 3.7168 3.7168 4.8074 4.8074 5.1646 5.1646 7.2241 7.2241 8.1015 8.1015 k = 0.5000 0.5000 0.2115 ( 19472 PWs) bands (ev): -18.3503 -18.3503 -18.3500 -18.3500 -17.3170 -17.3170 -17.3163 -17.3163 -17.3057 -17.3057 -16.7127 -16.7127 -8.4583 -8.4583 -8.4288 -8.4288 -8.4252 -8.4252 -5.4510 -5.4510 -4.0022 -4.0022 -3.9940 -3.9940 -3.7924 -3.7924 0.3843 0.3843 0.6959 0.6959 1.1963 1.1963 1.4066 1.4066 1.8342 1.8342 1.8806 1.8806 2.3914 2.3914 2.6639 2.6639 3.7291 3.7291 4.7852 4.7852 5.1387 5.1387 7.0587 7.0587 8.0294 8.0294 k = 0.5000 0.5000 0.2308 ( 19492 PWs) bands (ev): -18.3503 -18.3503 -18.3500 -18.3500 -17.3170 -17.3170 -17.3163 -17.3163 -17.3057 -17.3057 -16.7127 -16.7127 -8.4550 -8.4550 -8.4283 -8.4283 -8.4246 -8.4246 -5.4523 -5.4523 -4.0040 -4.0040 -3.9966 -3.9966 -3.8331 -3.8331 0.4612 0.4612 0.7019 0.7019 1.2045 1.2045 1.3879 1.3879 1.8673 1.8673 1.8820 1.8820 2.4351 2.4351 2.6740 2.6740 3.7433 3.7433 4.7619 4.7619 5.1113 5.1113 6.8882 6.8882 7.9591 7.9591 k = 0.5000 0.5000 0.2500 ( 19496 PWs) bands (ev): -18.3503 -18.3503 -18.3500 -18.3500 -17.3169 -17.3169 -17.3163 -17.3163 -17.3057 -17.3057 -16.7126 -16.7126 -8.4515 -8.4515 -8.4278 -8.4278 -8.4241 -8.4241 -5.4536 -5.4536 -4.0059 -4.0059 -3.9993 -3.9993 -3.8732 -3.8732 0.5317 0.5317 0.7078 0.7078 1.2237 1.2237 1.3707 1.3707 1.8836 1.8836 1.8990 1.8990 2.4786 2.4786 2.6851 2.6851 3.7596 3.7596 4.7377 4.7377 5.0829 5.0829 6.7138 6.7138 7.8912 7.8912 k = 0.5000 0.5000 0.2692 ( 19472 PWs) bands (ev): -18.3502 -18.3502 -18.3500 -18.3500 -17.3168 -17.3168 -17.3163 -17.3163 -17.3057 -17.3057 -16.7126 -16.7126 -8.4481 -8.4481 -8.4272 -8.4272 -8.4235 -8.4235 -5.4549 -5.4549 -4.0077 -4.0077 -4.0019 -4.0019 -3.9122 -3.9122 0.5925 0.5925 0.7134 0.7134 1.2558 1.2558 1.3550 1.3550 1.8853 1.8853 1.9291 1.9291 2.5213 2.5213 2.6971 2.6971 3.7785 3.7785 4.7129 4.7129 5.0538 5.0538 6.5365 6.5365 7.8265 7.8265 k = 0.5000 0.5000 0.2885 ( 19472 PWs) bands (ev): -18.3502 -18.3502 -18.3500 -18.3500 -17.3168 -17.3168 -17.3163 -17.3163 -17.3057 -17.3057 -16.7126 -16.7126 -8.4447 -8.4447 -8.4267 -8.4267 -8.4230 -8.4230 -5.4562 -5.4562 -4.0095 -4.0095 -4.0045 -4.0045 -3.9496 -3.9496 0.6415 0.6415 0.7187 0.7187 1.3018 1.3018 1.3408 1.3408 1.8870 1.8870 1.9574 1.9574 2.5630 2.5630 2.7099 2.7099 3.8004 3.8004 4.6880 4.6880 5.0243 5.0243 6.3577 6.3577 7.7655 7.7655 k = 0.5000 0.5000 0.3077 ( 19480 PWs) bands (ev): -18.3502 -18.3502 -18.3500 -18.3500 -17.3167 -17.3167 -17.3163 -17.3163 -17.3057 -17.3057 -16.7126 -16.7126 -8.4414 -8.4414 -8.4261 -8.4261 -8.4224 -8.4224 -5.4575 -5.4575 -4.0112 -4.0112 -4.0070 -4.0070 -3.9850 -3.9850 0.6782 0.6782 0.7237 0.7237 1.3281 1.3281 1.3607 1.3607 1.8887 1.8887 1.9837 1.9837 2.6031 2.6031 2.7234 2.7234 3.8258 3.8258 4.6631 4.6631 4.9949 4.9949 6.1785 6.1785 7.7086 7.7086 k = 0.5000 0.5000 0.3269 ( 19488 PWs) bands (ev): -18.3501 -18.3501 -18.3500 -18.3500 -17.3166 -17.3166 -17.3163 -17.3163 -17.3057 -17.3057 -16.7125 -16.7125 -8.4383 -8.4383 -8.4255 -8.4255 -8.4219 -8.4219 -5.4587 -5.4587 -4.0181 -4.0181 -4.0129 -4.0129 -4.0094 -4.0094 0.7041 0.7041 0.7282 0.7282 1.3170 1.3170 1.4295 1.4295 1.8904 1.8904 2.0079 2.0079 2.6414 2.6414 2.7375 2.7375 3.8555 3.8555 4.6387 4.6387 4.9662 4.9662 6.0001 6.0001 7.6561 7.6561 k = 0.5000 0.5000 0.3462 ( 19496 PWs) bands (ev): -18.3501 -18.3501 -18.3500 -18.3500 -17.3166 -17.3166 -17.3164 -17.3164 -17.3057 -17.3057 -16.7125 -16.7125 -8.4354 -8.4354 -8.4249 -8.4249 -8.4215 -8.4215 -5.4598 -5.4598 -4.0485 -4.0485 -4.0145 -4.0145 -4.0117 -4.0117 0.7213 0.7213 0.7322 0.7322 1.3074 1.3074 1.5043 1.5043 1.8920 1.8920 2.0299 2.0299 2.6773 2.6773 2.7520 2.7520 3.8901 3.8901 4.6151 4.6151 4.9385 4.9385 5.8239 5.8239 7.6085 7.6085 k = 0.5000 0.5000 0.3654 ( 19488 PWs) bands (ev): -18.3501 -18.3501 -18.3500 -18.3500 -17.3165 -17.3165 -17.3164 -17.3164 -17.3057 -17.3057 -16.7125 -16.7125 -8.4329 -8.4329 -8.4242 -8.4242 -8.4210 -8.4210 -5.4608 -5.4608 -4.0760 -4.0760 -4.0159 -4.0159 -4.0137 -4.0137 0.7323 0.7323 0.7357 0.7357 1.2991 1.2991 1.5809 1.5809 1.8935 1.8935 2.0495 2.0495 2.7105 2.7105 2.7664 2.7664 3.9305 3.9305 4.5925 4.5925 4.9124 4.9124 5.6513 5.6513 7.5659 7.5659 k = 0.5000 0.5000 0.3846 ( 19484 PWs) bands (ev): -18.3501 -18.3501 -18.3500 -18.3500 -17.3165 -17.3165 -17.3164 -17.3164 -17.3057 -17.3057 -16.7125 -16.7125 -8.4307 -8.4307 -8.4234 -8.4234 -8.4206 -8.4206 -5.4617 -5.4617 -4.1002 -4.1002 -4.0172 -4.0172 -4.0156 -4.0156 0.7386 0.7386 0.7389 0.7389 1.2923 1.2923 1.6553 1.6553 1.8949 1.8949 2.0668 2.0668 2.7405 2.7405 2.7805 2.7805 3.9775 3.9775 4.5712 4.5712 4.8884 4.8884 5.4839 5.4839 7.5285 7.5285 k = 0.5000 0.5000 0.4038 ( 19500 PWs) bands (ev): -18.3501 -18.3501 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4290 -8.4290 -8.4226 -8.4226 -8.4203 -8.4203 -5.4626 -5.4626 -4.1211 -4.1211 -4.0183 -4.0183 -4.0172 -4.0172 0.7411 0.7411 0.7428 0.7428 1.2866 1.2866 1.7241 1.7241 1.8961 1.8961 2.0817 2.0817 2.7668 2.7668 2.7938 2.7938 4.0318 4.0318 4.5512 4.5512 4.8670 4.8670 5.3238 5.3238 7.4965 7.4965 k = 0.5000 0.5000 0.4231 ( 19528 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4278 -8.4278 -8.4217 -8.4217 -8.4200 -8.4200 -5.4632 -5.4632 -4.1384 -4.1384 -4.0193 -4.0193 -4.0185 -4.0185 0.7431 0.7431 0.7449 0.7449 1.2822 1.2822 1.7842 1.7842 1.8972 1.8972 2.0942 2.0942 2.7890 2.7890 2.8058 2.8058 4.0935 4.0935 4.5322 4.5322 4.8487 4.8487 5.1736 5.1736 7.4702 7.4702 k = 0.5000 0.5000 0.4423 ( 19512 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4270 -8.4270 -8.4208 -8.4208 -8.4198 -8.4198 -5.4638 -5.4638 -4.1520 -4.1520 -4.0200 -4.0200 -4.0196 -4.0196 0.7446 0.7446 0.7459 0.7459 1.2788 1.2788 1.8333 1.8333 1.8980 1.8980 2.1042 2.1042 2.8067 2.8067 2.8159 2.8159 4.1622 4.1622 4.5128 4.5128 4.8340 4.8340 5.0377 5.0377 7.4496 7.4496 k = 0.5000 0.5000 0.4615 ( 19512 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4265 -8.4265 -8.4201 -8.4201 -8.4196 -8.4196 -5.4642 -5.4642 -4.1618 -4.1618 -4.0206 -4.0206 -4.0204 -4.0204 0.7456 0.7456 0.7463 0.7463 1.2765 1.2765 1.8696 1.8696 1.8986 1.8986 2.1117 2.1117 2.8196 2.8196 2.8236 2.8236 4.2352 4.2352 4.4905 4.4905 4.8231 4.8231 4.9235 4.9235 7.4348 7.4348 k = 0.5000 0.5000 0.4808 ( 19512 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4262 -8.4262 -8.4196 -8.4196 -8.4195 -8.4195 -5.4644 -5.4644 -4.1677 -4.1677 -4.0209 -4.0209 -4.0209 -4.0209 0.7463 0.7463 0.7464 0.7464 1.2751 1.2751 1.8917 1.8917 1.8990 1.8990 2.1163 2.1163 2.8275 2.8275 2.8285 2.8285 4.3049 4.3049 4.4619 4.4619 4.8165 4.8165 4.8437 4.8437 7.4259 7.4259 k = 0.5000 0.5000 0.5000 ( 19400 PWs) bands (ev): -18.3500 -18.3500 -18.3500 -18.3500 -17.3164 -17.3164 -17.3164 -17.3164 -17.3057 -17.3057 -16.7124 -16.7124 -8.4261 -8.4261 -8.4195 -8.4195 -8.4195 -8.4195 -5.4645 -5.4645 -4.1697 -4.1697 -4.0210 -4.0210 -4.0210 -4.0210 0.7465 0.7465 0.7465 0.7465 1.2747 1.2747 1.8991 1.8991 1.8991 1.8991 2.1179 2.1179 2.8301 2.8301 2.8301 2.8301 4.3431 4.3431 4.4400 4.4400 4.8143 4.8143 4.8143 4.8143 7.4229 7.4229 Writing output data file CsSnI3.save init_run : 0.56s CPU 0.67s WALL ( 1 calls) electrons : 286.88s CPU 289.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 286.88s CPU 289.69s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.16s CPU 0.19s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.13s WALL ( 200 calls) cegterg : 267.77s CPU 270.02s WALL ( 444 calls) Called by sum_band: Called by *egterg: h_psi : 147.59s CPU 149.78s WALL ( 7734 calls) s_psi : 7.04s CPU 7.11s WALL ( 7734 calls) g_psi : 0.36s CPU 0.38s WALL ( 7090 calls) cdiaghg : 90.77s CPU 91.12s WALL ( 7290 calls) cegterg:over : 12.98s CPU 12.91s WALL ( 7090 calls) cegterg:upda : 12.12s CPU 12.02s WALL ( 7090 calls) cegterg:last : 4.68s CPU 4.61s WALL ( 870 calls) cdiaghg:chol : 3.67s CPU 3.73s WALL ( 7290 calls) cdiaghg:inve : 1.95s CPU 1.89s WALL ( 7290 calls) cdiaghg:para : 5.17s CPU 5.13s WALL ( 14580 calls) Called by h_psi: h_psi:vloc : 127.08s CPU 129.01s WALL ( 7734 calls) h_psi:vnl : 20.16s CPU 20.35s WALL ( 7734 calls) add_vuspsi : 10.93s CPU 10.96s WALL ( 7734 calls) General routines calbec : 9.21s CPU 9.36s WALL ( 7734 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 122.74s CPU 124.61s WALL ( 568104 calls) davcio : 0.20s CPU 0.27s WALL ( 400 calls) Parallel routines fft_scatter : 76.01s CPU 77.07s WALL ( 568119 calls) PWSCF : 5m27.47s CPU 5m44.34s WALL This run was terminated on: 14:38:50 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=