Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:32:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CsHgF3.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 52 15 2559 1723 266 Max 70 53 17 2563 1734 269 Sum 2469 1893 553 92157 62213 9627 bravais-lattice index = 14 lattice parameter (alat) = 8.6360 a.u. unit-cell volume = 644.0879 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.636048 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Hg 12.00 200.59000 Hg( 1.00) F 7.00 18.99840 F( 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= 269 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 2) = ( 0.0000000 0.0142857 -0.0000000), wk = 0.0037175 k( 3) = ( 0.0000000 0.0285714 -0.0000000), wk = 0.0037175 k( 4) = ( 0.0000000 0.0428571 -0.0000000), wk = 0.0037175 k( 5) = ( 0.0000000 0.0571429 -0.0000000), wk = 0.0037175 k( 6) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0037175 k( 7) = ( 0.0000000 0.0857143 -0.0000000), wk = 0.0037175 k( 8) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0037175 k( 9) = ( 0.0000000 0.1142857 -0.0000000), wk = 0.0037175 k( 10) = ( 0.0000000 0.1285714 -0.0000000), wk = 0.0037175 k( 11) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0037175 k( 12) = ( 0.0000000 0.1571429 -0.0000000), wk = 0.0037175 k( 13) = ( 0.0000000 0.1714286 -0.0000000), wk = 0.0037175 k( 14) = ( 0.0000000 0.1857143 -0.0000000), wk = 0.0037175 k( 15) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0037175 k( 16) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0037175 k( 17) = ( 0.0000000 0.2285714 -0.0000000), wk = 0.0037175 k( 18) = ( 0.0000000 0.2428571 -0.0000000), wk = 0.0037175 k( 19) = ( 0.0000000 0.2571429 -0.0000000), wk = 0.0037175 k( 20) = ( 0.0000000 0.2714286 -0.0000000), wk = 0.0037175 k( 21) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0037175 k( 22) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0037175 k( 23) = ( 0.0000000 0.3142857 -0.0000000), wk = 0.0037175 k( 24) = ( 0.0000000 0.3285714 -0.0000000), wk = 0.0037175 k( 25) = ( 0.0000000 0.3428571 -0.0000000), wk = 0.0037175 k( 26) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0037175 k( 27) = ( 0.0000000 0.3714286 -0.0000000), wk = 0.0037175 k( 28) = ( 0.0000000 0.3857143 -0.0000000), wk = 0.0037175 k( 29) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0037175 k( 30) = ( 0.0000000 0.4142857 -0.0000000), wk = 0.0037175 k( 31) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0037175 k( 32) = ( 0.0000000 0.4428571 -0.0000000), wk = 0.0037175 k( 33) = ( 0.0000000 0.4571429 -0.0000000), wk = 0.0037175 k( 34) = ( 0.0000000 0.4714286 -0.0000000), wk = 0.0037175 k( 35) = ( 0.0000000 0.4857143 -0.0000000), wk = 0.0037175 k( 36) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037175 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037175 k( 38) = ( 0.0142857 0.5000000 -0.0000000), wk = 0.0037175 k( 39) = ( 0.0285714 0.5000000 -0.0000000), wk = 0.0037175 k( 40) = ( 0.0428571 0.5000000 -0.0000000), wk = 0.0037175 k( 41) = ( 0.0571429 0.5000000 -0.0000000), wk = 0.0037175 k( 42) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0037175 k( 43) = ( 0.0857143 0.5000000 -0.0000000), wk = 0.0037175 k( 44) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0037175 k( 45) = ( 0.1142857 0.5000000 -0.0000000), wk = 0.0037175 k( 46) = ( 0.1285714 0.5000000 -0.0000000), wk = 0.0037175 k( 47) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0037175 k( 48) = ( 0.1571429 0.5000000 -0.0000000), wk = 0.0037175 k( 49) = ( 0.1714286 0.5000000 -0.0000000), wk = 0.0037175 k( 50) = ( 0.1857143 0.5000000 -0.0000000), wk = 0.0037175 k( 51) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0037175 k( 52) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0037175 k( 53) = ( 0.2285714 0.5000000 -0.0000000), wk = 0.0037175 k( 54) = ( 0.2428571 0.5000000 -0.0000000), wk = 0.0037175 k( 55) = ( 0.2571429 0.5000000 -0.0000000), wk = 0.0037175 k( 56) = ( 0.2714286 0.5000000 -0.0000000), wk = 0.0037175 k( 57) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0037175 k( 58) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0037175 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0037175 k( 60) = ( 0.3285714 0.5000000 -0.0000000), wk = 0.0037175 k( 61) = ( 0.3428571 0.5000000 -0.0000000), wk = 0.0037175 k( 62) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0037175 k( 63) = ( 0.3714286 0.5000000 -0.0000000), wk = 0.0037175 k( 64) = ( 0.3857143 0.5000000 -0.0000000), wk = 0.0037175 k( 65) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0037175 k( 66) = ( 0.4142857 0.5000000 -0.0000000), wk = 0.0037175 k( 67) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0037175 k( 68) = ( 0.4428571 0.5000000 -0.0000000), wk = 0.0037175 k( 69) = ( 0.4571429 0.5000000 -0.0000000), wk = 0.0037175 k( 70) = ( 0.4714286 0.5000000 -0.0000000), wk = 0.0037175 k( 71) = ( 0.4857143 0.5000000 -0.0000000), wk = 0.0037175 k( 72) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037175 k( 73) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037175 k( 74) = ( 0.4897959 0.4897959 -0.0000000), wk = 0.0037175 k( 75) = ( 0.4795918 0.4795918 -0.0000000), wk = 0.0037175 k( 76) = ( 0.4693878 0.4693878 -0.0000000), wk = 0.0037175 k( 77) = ( 0.4591837 0.4591837 -0.0000000), wk = 0.0037175 k( 78) = ( 0.4489796 0.4489796 -0.0000000), wk = 0.0037175 k( 79) = ( 0.4387755 0.4387755 -0.0000000), wk = 0.0037175 k( 80) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0037175 k( 81) = ( 0.4183674 0.4183673 -0.0000000), wk = 0.0037175 k( 82) = ( 0.4081633 0.4081633 -0.0000000), wk = 0.0037175 k( 83) = ( 0.3979592 0.3979592 -0.0000000), wk = 0.0037175 k( 84) = ( 0.3877551 0.3877551 -0.0000000), wk = 0.0037175 k( 85) = ( 0.3775510 0.3775510 -0.0000000), wk = 0.0037175 k( 86) = ( 0.3673469 0.3673469 -0.0000000), wk = 0.0037175 k( 87) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0037175 k( 88) = ( 0.3469388 0.3469388 -0.0000000), wk = 0.0037175 k( 89) = ( 0.3367347 0.3367347 -0.0000000), wk = 0.0037175 k( 90) = ( 0.3265306 0.3265306 -0.0000000), wk = 0.0037175 k( 91) = ( 0.3163265 0.3163265 -0.0000000), wk = 0.0037175 k( 92) = ( 0.3061224 0.3061224 -0.0000000), wk = 0.0037175 k( 93) = ( 0.2959184 0.2959184 -0.0000000), wk = 0.0037175 k( 94) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0037175 k( 95) = ( 0.2755102 0.2755102 -0.0000000), wk = 0.0037175 k( 96) = ( 0.2653061 0.2653061 -0.0000000), wk = 0.0037175 k( 97) = ( 0.2551020 0.2551020 -0.0000000), wk = 0.0037175 k( 98) = ( 0.2448980 0.2448980 -0.0000000), wk = 0.0037175 k( 99) = ( 0.2346939 0.2346939 -0.0000000), wk = 0.0037175 k( 100) = ( 0.2244898 0.2244898 -0.0000000), wk = 0.0037175 k( 101) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0037175 k( 102) = ( 0.2040816 0.2040816 -0.0000000), wk = 0.0037175 k( 103) = ( 0.1938776 0.1938775 -0.0000000), wk = 0.0037175 k( 104) = ( 0.1836735 0.1836735 -0.0000000), wk = 0.0037175 k( 105) = ( 0.1734694 0.1734694 -0.0000000), wk = 0.0037175 k( 106) = ( 0.1632653 0.1632653 -0.0000000), wk = 0.0037175 k( 107) = ( 0.1530612 0.1530612 -0.0000000), wk = 0.0037175 k( 108) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0037175 k( 109) = ( 0.1326531 0.1326531 -0.0000000), wk = 0.0037175 k( 110) = ( 0.1224490 0.1224490 -0.0000000), wk = 0.0037175 k( 111) = ( 0.1122449 0.1122449 -0.0000000), wk = 0.0037175 k( 112) = ( 0.1020408 0.1020408 -0.0000000), wk = 0.0037175 k( 113) = ( 0.0918367 0.0918367 -0.0000000), wk = 0.0037175 k( 114) = ( 0.0816327 0.0816326 -0.0000000), wk = 0.0037175 k( 115) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0037175 k( 116) = ( 0.0612245 0.0612245 -0.0000000), wk = 0.0037175 k( 117) = ( 0.0510204 0.0510204 -0.0000000), wk = 0.0037175 k( 118) = ( 0.0408163 0.0408163 -0.0000000), wk = 0.0037175 k( 119) = ( 0.0306122 0.0306122 -0.0000000), wk = 0.0037175 k( 120) = ( 0.0204082 0.0204082 -0.0000000), wk = 0.0037175 k( 121) = ( 0.0102041 0.0102041 -0.0000000), wk = 0.0037175 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 124) = ( 0.0083333 0.0083333 0.0083333), wk = 0.0037175 k( 125) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0037175 k( 126) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0037175 k( 127) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0037175 k( 128) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0037175 k( 129) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0037175 k( 130) = ( 0.0583333 0.0583333 0.0583333), wk = 0.0037175 k( 131) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0037175 k( 132) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0037175 k( 133) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0037175 k( 134) = ( 0.0916667 0.0916667 0.0916667), wk = 0.0037175 k( 135) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0037175 k( 136) = ( 0.1083333 0.1083333 0.1083333), wk = 0.0037175 k( 137) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0037175 k( 138) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0037175 k( 139) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0037175 k( 140) = ( 0.1416667 0.1416667 0.1416667), wk = 0.0037175 k( 141) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0037175 k( 142) = ( 0.1583333 0.1583333 0.1583333), wk = 0.0037175 k( 143) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0037175 k( 144) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0037175 k( 145) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0037175 k( 146) = ( 0.1916667 0.1916667 0.1916667), wk = 0.0037175 k( 147) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0037175 k( 148) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0037175 k( 149) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0037175 k( 150) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0037175 k( 151) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0037175 k( 152) = ( 0.2416667 0.2416667 0.2416667), wk = 0.0037175 k( 153) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037175 k( 154) = ( 0.2583333 0.2583333 0.2583333), wk = 0.0037175 k( 155) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0037175 k( 156) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0037175 k( 157) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0037175 k( 158) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0037175 k( 159) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0037175 k( 160) = ( 0.3083333 0.3083333 0.3083333), wk = 0.0037175 k( 161) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0037175 k( 162) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0037175 k( 163) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0037175 k( 164) = ( 0.3416667 0.3416667 0.3416667), wk = 0.0037175 k( 165) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0037175 k( 166) = ( 0.3583333 0.3583333 0.3583333), wk = 0.0037175 k( 167) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0037175 k( 168) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0037175 k( 169) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0037175 k( 170) = ( 0.3916667 0.3916667 0.3916667), wk = 0.0037175 k( 171) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0037175 k( 172) = ( 0.4083333 0.4083333 0.4083333), wk = 0.0037175 k( 173) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0037175 k( 174) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0037175 k( 175) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0037175 k( 176) = ( 0.4416667 0.4416667 0.4416667), wk = 0.0037175 k( 177) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0037175 k( 178) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0037175 k( 179) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0037175 k( 180) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0037175 k( 181) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0037175 k( 182) = ( 0.4916667 0.4916667 0.4916667), wk = 0.0037175 k( 183) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 185) = ( 0.4897959 0.5000000 0.4897959), wk = 0.0037175 k( 186) = ( 0.4795918 0.5000000 0.4795918), wk = 0.0037175 k( 187) = ( 0.4693878 0.5000000 0.4693878), wk = 0.0037175 k( 188) = ( 0.4591837 0.5000000 0.4591837), wk = 0.0037175 k( 189) = ( 0.4489796 0.5000000 0.4489796), wk = 0.0037175 k( 190) = ( 0.4387755 0.5000000 0.4387755), wk = 0.0037175 k( 191) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0037175 k( 192) = ( 0.4183674 0.5000000 0.4183673), wk = 0.0037175 k( 193) = ( 0.4081633 0.5000000 0.4081633), wk = 0.0037175 k( 194) = ( 0.3979592 0.5000000 0.3979592), wk = 0.0037175 k( 195) = ( 0.3877551 0.5000000 0.3877551), wk = 0.0037175 k( 196) = ( 0.3775510 0.5000000 0.3775510), wk = 0.0037175 k( 197) = ( 0.3673469 0.5000000 0.3673469), wk = 0.0037175 k( 198) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0037175 k( 199) = ( 0.3469388 0.5000000 0.3469388), wk = 0.0037175 k( 200) = ( 0.3367347 0.5000000 0.3367347), wk = 0.0037175 k( 201) = ( 0.3265306 0.5000000 0.3265306), wk = 0.0037175 k( 202) = ( 0.3163265 0.5000000 0.3163265), wk = 0.0037175 k( 203) = ( 0.3061224 0.5000000 0.3061224), wk = 0.0037175 k( 204) = ( 0.2959184 0.5000000 0.2959184), wk = 0.0037175 k( 205) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0037175 k( 206) = ( 0.2755102 0.5000000 0.2755102), wk = 0.0037175 k( 207) = ( 0.2653061 0.5000000 0.2653061), wk = 0.0037175 k( 208) = ( 0.2551020 0.5000000 0.2551020), wk = 0.0037175 k( 209) = ( 0.2448980 0.5000000 0.2448980), wk = 0.0037175 k( 210) = ( 0.2346939 0.5000000 0.2346939), wk = 0.0037175 k( 211) = ( 0.2244898 0.5000000 0.2244898), wk = 0.0037175 k( 212) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0037175 k( 213) = ( 0.2040816 0.5000000 0.2040816), wk = 0.0037175 k( 214) = ( 0.1938776 0.5000000 0.1938775), wk = 0.0037175 k( 215) = ( 0.1836735 0.5000000 0.1836735), wk = 0.0037175 k( 216) = ( 0.1734694 0.5000000 0.1734694), wk = 0.0037175 k( 217) = ( 0.1632653 0.5000000 0.1632653), wk = 0.0037175 k( 218) = ( 0.1530612 0.5000000 0.1530612), wk = 0.0037175 k( 219) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0037175 k( 220) = ( 0.1326531 0.5000000 0.1326531), wk = 0.0037175 k( 221) = ( 0.1224490 0.5000000 0.1224490), wk = 0.0037175 k( 222) = ( 0.1122449 0.5000000 0.1122449), wk = 0.0037175 k( 223) = ( 0.1020408 0.5000000 0.1020408), wk = 0.0037175 k( 224) = ( 0.0918367 0.5000000 0.0918367), wk = 0.0037175 k( 225) = ( 0.0816327 0.5000000 0.0816326), wk = 0.0037175 k( 226) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0037175 k( 227) = ( 0.0612245 0.5000000 0.0612245), wk = 0.0037175 k( 228) = ( 0.0510204 0.5000000 0.0510204), wk = 0.0037175 k( 229) = ( 0.0408163 0.5000000 0.0408163), wk = 0.0037175 k( 230) = ( 0.0306122 0.5000000 0.0306122), wk = 0.0037175 k( 231) = ( 0.0204082 0.5000000 0.0204082), wk = 0.0037175 k( 232) = ( 0.0102041 0.5000000 0.0102041), wk = 0.0037175 k( 233) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037175 k( 234) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037175 k( 235) = ( 0.5000000 0.5000000 0.0142857), wk = 0.0037175 k( 236) = ( 0.5000000 0.5000000 0.0285714), wk = 0.0037175 k( 237) = ( 0.5000000 0.5000000 0.0428571), wk = 0.0037175 k( 238) = ( 0.5000000 0.5000000 0.0571429), wk = 0.0037175 k( 239) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0037175 k( 240) = ( 0.5000000 0.5000000 0.0857143), wk = 0.0037175 k( 241) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0037175 k( 242) = ( 0.5000000 0.5000000 0.1142857), wk = 0.0037175 k( 243) = ( 0.5000000 0.5000000 0.1285714), wk = 0.0037175 k( 244) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0037175 k( 245) = ( 0.5000000 0.5000000 0.1571429), wk = 0.0037175 k( 246) = ( 0.5000000 0.5000000 0.1714286), wk = 0.0037175 k( 247) = ( 0.5000000 0.5000000 0.1857143), wk = 0.0037175 k( 248) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0037175 k( 249) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0037175 k( 250) = ( 0.5000000 0.5000000 0.2285714), wk = 0.0037175 k( 251) = ( 0.5000000 0.5000000 0.2428571), wk = 0.0037175 k( 252) = ( 0.5000000 0.5000000 0.2571429), wk = 0.0037175 k( 253) = ( 0.5000000 0.5000000 0.2714286), wk = 0.0037175 k( 254) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0037175 k( 255) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0037175 k( 256) = ( 0.5000000 0.5000000 0.3142857), wk = 0.0037175 k( 257) = ( 0.5000000 0.5000000 0.3285714), wk = 0.0037175 k( 258) = ( 0.5000000 0.5000000 0.3428571), wk = 0.0037175 k( 259) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0037175 k( 260) = ( 0.5000000 0.5000000 0.3714286), wk = 0.0037175 k( 261) = ( 0.5000000 0.5000000 0.3857143), wk = 0.0037175 k( 262) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0037175 k( 263) = ( 0.5000000 0.5000000 0.4142857), wk = 0.0037175 k( 264) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0037175 k( 265) = ( 0.5000000 0.5000000 0.4428571), wk = 0.0037175 k( 266) = ( 0.5000000 0.5000000 0.4571429), wk = 0.0037175 k( 267) = ( 0.5000000 0.5000000 0.4714286), wk = 0.0037175 k( 268) = ( 0.5000000 0.5000000 0.4857143), wk = 0.0037175 k( 269) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 2) = ( 0.0000000 0.0142857 0.0000000), wk = 0.0037175 k( 3) = ( 0.0000000 0.0285714 0.0000000), wk = 0.0037175 k( 4) = ( 0.0000000 0.0428571 0.0000000), wk = 0.0037175 k( 5) = ( 0.0000000 0.0571429 0.0000000), wk = 0.0037175 k( 6) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0037175 k( 7) = ( 0.0000000 0.0857143 0.0000000), wk = 0.0037175 k( 8) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0037175 k( 9) = ( 0.0000000 0.1142857 0.0000000), wk = 0.0037175 k( 10) = ( 0.0000000 0.1285714 0.0000000), wk = 0.0037175 k( 11) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0037175 k( 12) = ( 0.0000000 0.1571429 0.0000000), wk = 0.0037175 k( 13) = ( 0.0000000 0.1714286 0.0000000), wk = 0.0037175 k( 14) = ( 0.0000000 0.1857143 0.0000000), wk = 0.0037175 k( 15) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0037175 k( 16) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0037175 k( 17) = ( 0.0000000 0.2285714 0.0000000), wk = 0.0037175 k( 18) = ( 0.0000000 0.2428571 0.0000000), wk = 0.0037175 k( 19) = ( 0.0000000 0.2571429 0.0000000), wk = 0.0037175 k( 20) = ( 0.0000000 0.2714286 0.0000000), wk = 0.0037175 k( 21) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0037175 k( 22) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0037175 k( 23) = ( 0.0000000 0.3142857 0.0000000), wk = 0.0037175 k( 24) = ( 0.0000000 0.3285714 0.0000000), wk = 0.0037175 k( 25) = ( 0.0000000 0.3428571 0.0000000), wk = 0.0037175 k( 26) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0037175 k( 27) = ( 0.0000000 0.3714286 0.0000000), wk = 0.0037175 k( 28) = ( 0.0000000 0.3857143 0.0000000), wk = 0.0037175 k( 29) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0037175 k( 30) = ( 0.0000000 0.4142857 0.0000000), wk = 0.0037175 k( 31) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0037175 k( 32) = ( 0.0000000 0.4428571 0.0000000), wk = 0.0037175 k( 33) = ( 0.0000000 0.4571429 0.0000000), wk = 0.0037175 k( 34) = ( 0.0000000 0.4714286 0.0000000), wk = 0.0037175 k( 35) = ( 0.0000000 0.4857143 0.0000000), wk = 0.0037175 k( 36) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037175 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037175 k( 38) = ( 0.0142857 0.5000000 0.0000000), wk = 0.0037175 k( 39) = ( 0.0285714 0.5000000 0.0000000), wk = 0.0037175 k( 40) = ( 0.0428571 0.5000000 0.0000000), wk = 0.0037175 k( 41) = ( 0.0571429 0.5000000 0.0000000), wk = 0.0037175 k( 42) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0037175 k( 43) = ( 0.0857143 0.5000000 0.0000000), wk = 0.0037175 k( 44) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0037175 k( 45) = ( 0.1142857 0.5000000 0.0000000), wk = 0.0037175 k( 46) = ( 0.1285714 0.5000000 0.0000000), wk = 0.0037175 k( 47) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0037175 k( 48) = ( 0.1571429 0.5000000 0.0000000), wk = 0.0037175 k( 49) = ( 0.1714286 0.5000000 0.0000000), wk = 0.0037175 k( 50) = ( 0.1857143 0.5000000 0.0000000), wk = 0.0037175 k( 51) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0037175 k( 52) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0037175 k( 53) = ( 0.2285714 0.5000000 0.0000000), wk = 0.0037175 k( 54) = ( 0.2428571 0.5000000 0.0000000), wk = 0.0037175 k( 55) = ( 0.2571429 0.5000000 0.0000000), wk = 0.0037175 k( 56) = ( 0.2714286 0.5000000 0.0000000), wk = 0.0037175 k( 57) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0037175 k( 58) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0037175 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0037175 k( 60) = ( 0.3285714 0.5000000 0.0000000), wk = 0.0037175 k( 61) = ( 0.3428571 0.5000000 0.0000000), wk = 0.0037175 k( 62) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0037175 k( 63) = ( 0.3714286 0.5000000 0.0000000), wk = 0.0037175 k( 64) = ( 0.3857143 0.5000000 0.0000000), wk = 0.0037175 k( 65) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0037175 k( 66) = ( 0.4142857 0.5000000 0.0000000), wk = 0.0037175 k( 67) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0037175 k( 68) = ( 0.4428571 0.5000000 0.0000000), wk = 0.0037175 k( 69) = ( 0.4571429 0.5000000 0.0000000), wk = 0.0037175 k( 70) = ( 0.4714286 0.5000000 0.0000000), wk = 0.0037175 k( 71) = ( 0.4857143 0.5000000 0.0000000), wk = 0.0037175 k( 72) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037175 k( 73) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037175 k( 74) = ( 0.4897959 0.4897959 0.0000000), wk = 0.0037175 k( 75) = ( 0.4795918 0.4795918 0.0000000), wk = 0.0037175 k( 76) = ( 0.4693878 0.4693878 0.0000000), wk = 0.0037175 k( 77) = ( 0.4591837 0.4591837 0.0000000), wk = 0.0037175 k( 78) = ( 0.4489796 0.4489796 0.0000000), wk = 0.0037175 k( 79) = ( 0.4387755 0.4387755 0.0000000), wk = 0.0037175 k( 80) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0037175 k( 81) = ( 0.4183674 0.4183674 0.0000000), wk = 0.0037175 k( 82) = ( 0.4081633 0.4081633 0.0000000), wk = 0.0037175 k( 83) = ( 0.3979592 0.3979592 0.0000000), wk = 0.0037175 k( 84) = ( 0.3877551 0.3877551 0.0000000), wk = 0.0037175 k( 85) = ( 0.3775510 0.3775510 0.0000000), wk = 0.0037175 k( 86) = ( 0.3673469 0.3673469 0.0000000), wk = 0.0037175 k( 87) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0037175 k( 88) = ( 0.3469388 0.3469388 0.0000000), wk = 0.0037175 k( 89) = ( 0.3367347 0.3367347 0.0000000), wk = 0.0037175 k( 90) = ( 0.3265306 0.3265306 0.0000000), wk = 0.0037175 k( 91) = ( 0.3163265 0.3163265 0.0000000), wk = 0.0037175 k( 92) = ( 0.3061224 0.3061224 0.0000000), wk = 0.0037175 k( 93) = ( 0.2959184 0.2959184 0.0000000), wk = 0.0037175 k( 94) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0037175 k( 95) = ( 0.2755102 0.2755102 0.0000000), wk = 0.0037175 k( 96) = ( 0.2653061 0.2653061 0.0000000), wk = 0.0037175 k( 97) = ( 0.2551020 0.2551020 0.0000000), wk = 0.0037175 k( 98) = ( 0.2448980 0.2448980 0.0000000), wk = 0.0037175 k( 99) = ( 0.2346939 0.2346939 0.0000000), wk = 0.0037175 k( 100) = ( 0.2244898 0.2244898 0.0000000), wk = 0.0037175 k( 101) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0037175 k( 102) = ( 0.2040816 0.2040816 0.0000000), wk = 0.0037175 k( 103) = ( 0.1938776 0.1938776 0.0000000), wk = 0.0037175 k( 104) = ( 0.1836735 0.1836735 0.0000000), wk = 0.0037175 k( 105) = ( 0.1734694 0.1734694 0.0000000), wk = 0.0037175 k( 106) = ( 0.1632653 0.1632653 0.0000000), wk = 0.0037175 k( 107) = ( 0.1530612 0.1530612 0.0000000), wk = 0.0037175 k( 108) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0037175 k( 109) = ( 0.1326531 0.1326531 0.0000000), wk = 0.0037175 k( 110) = ( 0.1224490 0.1224490 0.0000000), wk = 0.0037175 k( 111) = ( 0.1122449 0.1122449 0.0000000), wk = 0.0037175 k( 112) = ( 0.1020408 0.1020408 0.0000000), wk = 0.0037175 k( 113) = ( 0.0918367 0.0918367 0.0000000), wk = 0.0037175 k( 114) = ( 0.0816327 0.0816327 0.0000000), wk = 0.0037175 k( 115) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0037175 k( 116) = ( 0.0612245 0.0612245 0.0000000), wk = 0.0037175 k( 117) = ( 0.0510204 0.0510204 0.0000000), wk = 0.0037175 k( 118) = ( 0.0408163 0.0408163 0.0000000), wk = 0.0037175 k( 119) = ( 0.0306122 0.0306122 0.0000000), wk = 0.0037175 k( 120) = ( 0.0204082 0.0204082 0.0000000), wk = 0.0037175 k( 121) = ( 0.0102041 0.0102041 0.0000000), wk = 0.0037175 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037175 k( 124) = ( 0.0083333 0.0083333 0.0083333), wk = 0.0037175 k( 125) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0037175 k( 126) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0037175 k( 127) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0037175 k( 128) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0037175 k( 129) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0037175 k( 130) = ( 0.0583333 0.0583333 0.0583333), wk = 0.0037175 k( 131) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0037175 k( 132) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0037175 k( 133) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0037175 k( 134) = ( 0.0916667 0.0916667 0.0916667), wk = 0.0037175 k( 135) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0037175 k( 136) = ( 0.1083333 0.1083333 0.1083333), wk = 0.0037175 k( 137) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0037175 k( 138) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0037175 k( 139) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0037175 k( 140) = ( 0.1416667 0.1416667 0.1416667), wk = 0.0037175 k( 141) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0037175 k( 142) = ( 0.1583333 0.1583333 0.1583333), wk = 0.0037175 k( 143) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0037175 k( 144) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0037175 k( 145) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0037175 k( 146) = ( 0.1916667 0.1916667 0.1916667), wk = 0.0037175 k( 147) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0037175 k( 148) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0037175 k( 149) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0037175 k( 150) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0037175 k( 151) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0037175 k( 152) = ( 0.2416667 0.2416667 0.2416667), wk = 0.0037175 k( 153) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0037175 k( 154) = ( 0.2583333 0.2583333 0.2583333), wk = 0.0037175 k( 155) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0037175 k( 156) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0037175 k( 157) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0037175 k( 158) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0037175 k( 159) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0037175 k( 160) = ( 0.3083333 0.3083333 0.3083333), wk = 0.0037175 k( 161) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0037175 k( 162) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0037175 k( 163) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0037175 k( 164) = ( 0.3416667 0.3416667 0.3416667), wk = 0.0037175 k( 165) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0037175 k( 166) = ( 0.3583333 0.3583333 0.3583333), wk = 0.0037175 k( 167) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0037175 k( 168) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0037175 k( 169) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0037175 k( 170) = ( 0.3916667 0.3916667 0.3916667), wk = 0.0037175 k( 171) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0037175 k( 172) = ( 0.4083333 0.4083333 0.4083333), wk = 0.0037175 k( 173) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0037175 k( 174) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0037175 k( 175) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0037175 k( 176) = ( 0.4416667 0.4416667 0.4416667), wk = 0.0037175 k( 177) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0037175 k( 178) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0037175 k( 179) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0037175 k( 180) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0037175 k( 181) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0037175 k( 182) = ( 0.4916667 0.4916667 0.4916667), wk = 0.0037175 k( 183) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 k( 185) = ( 0.4897959 0.5000000 0.4897959), wk = 0.0037175 k( 186) = ( 0.4795918 0.5000000 0.4795918), wk = 0.0037175 k( 187) = ( 0.4693878 0.5000000 0.4693878), wk = 0.0037175 k( 188) = ( 0.4591837 0.5000000 0.4591837), wk = 0.0037175 k( 189) = ( 0.4489796 0.5000000 0.4489796), wk = 0.0037175 k( 190) = ( 0.4387755 0.5000000 0.4387755), wk = 0.0037175 k( 191) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0037175 k( 192) = ( 0.4183674 0.5000000 0.4183674), wk = 0.0037175 k( 193) = ( 0.4081633 0.5000000 0.4081633), wk = 0.0037175 k( 194) = ( 0.3979592 0.5000000 0.3979592), wk = 0.0037175 k( 195) = ( 0.3877551 0.5000000 0.3877551), wk = 0.0037175 k( 196) = ( 0.3775510 0.5000000 0.3775510), wk = 0.0037175 k( 197) = ( 0.3673469 0.5000000 0.3673469), wk = 0.0037175 k( 198) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0037175 k( 199) = ( 0.3469388 0.5000000 0.3469388), wk = 0.0037175 k( 200) = ( 0.3367347 0.5000000 0.3367347), wk = 0.0037175 k( 201) = ( 0.3265306 0.5000000 0.3265306), wk = 0.0037175 k( 202) = ( 0.3163265 0.5000000 0.3163265), wk = 0.0037175 k( 203) = ( 0.3061224 0.5000000 0.3061224), wk = 0.0037175 k( 204) = ( 0.2959184 0.5000000 0.2959184), wk = 0.0037175 k( 205) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0037175 k( 206) = ( 0.2755102 0.5000000 0.2755102), wk = 0.0037175 k( 207) = ( 0.2653061 0.5000000 0.2653061), wk = 0.0037175 k( 208) = ( 0.2551020 0.5000000 0.2551020), wk = 0.0037175 k( 209) = ( 0.2448980 0.5000000 0.2448980), wk = 0.0037175 k( 210) = ( 0.2346939 0.5000000 0.2346939), wk = 0.0037175 k( 211) = ( 0.2244898 0.5000000 0.2244898), wk = 0.0037175 k( 212) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0037175 k( 213) = ( 0.2040816 0.5000000 0.2040816), wk = 0.0037175 k( 214) = ( 0.1938776 0.5000000 0.1938776), wk = 0.0037175 k( 215) = ( 0.1836735 0.5000000 0.1836735), wk = 0.0037175 k( 216) = ( 0.1734694 0.5000000 0.1734694), wk = 0.0037175 k( 217) = ( 0.1632653 0.5000000 0.1632653), wk = 0.0037175 k( 218) = ( 0.1530612 0.5000000 0.1530612), wk = 0.0037175 k( 219) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0037175 k( 220) = ( 0.1326531 0.5000000 0.1326531), wk = 0.0037175 k( 221) = ( 0.1224490 0.5000000 0.1224490), wk = 0.0037175 k( 222) = ( 0.1122449 0.5000000 0.1122449), wk = 0.0037175 k( 223) = ( 0.1020408 0.5000000 0.1020408), wk = 0.0037175 k( 224) = ( 0.0918367 0.5000000 0.0918367), wk = 0.0037175 k( 225) = ( 0.0816327 0.5000000 0.0816327), wk = 0.0037175 k( 226) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0037175 k( 227) = ( 0.0612245 0.5000000 0.0612245), wk = 0.0037175 k( 228) = ( 0.0510204 0.5000000 0.0510204), wk = 0.0037175 k( 229) = ( 0.0408163 0.5000000 0.0408163), wk = 0.0037175 k( 230) = ( 0.0306122 0.5000000 0.0306122), wk = 0.0037175 k( 231) = ( 0.0204082 0.5000000 0.0204082), wk = 0.0037175 k( 232) = ( 0.0102041 0.5000000 0.0102041), wk = 0.0037175 k( 233) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037175 k( 234) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037175 k( 235) = ( 0.5000000 0.5000000 0.0142857), wk = 0.0037175 k( 236) = ( 0.5000000 0.5000000 0.0285714), wk = 0.0037175 k( 237) = ( 0.5000000 0.5000000 0.0428571), wk = 0.0037175 k( 238) = ( 0.5000000 0.5000000 0.0571429), wk = 0.0037175 k( 239) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0037175 k( 240) = ( 0.5000000 0.5000000 0.0857143), wk = 0.0037175 k( 241) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0037175 k( 242) = ( 0.5000000 0.5000000 0.1142857), wk = 0.0037175 k( 243) = ( 0.5000000 0.5000000 0.1285714), wk = 0.0037175 k( 244) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0037175 k( 245) = ( 0.5000000 0.5000000 0.1571429), wk = 0.0037175 k( 246) = ( 0.5000000 0.5000000 0.1714286), wk = 0.0037175 k( 247) = ( 0.5000000 0.5000000 0.1857143), wk = 0.0037175 k( 248) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0037175 k( 249) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0037175 k( 250) = ( 0.5000000 0.5000000 0.2285714), wk = 0.0037175 k( 251) = ( 0.5000000 0.5000000 0.2428571), wk = 0.0037175 k( 252) = ( 0.5000000 0.5000000 0.2571429), wk = 0.0037175 k( 253) = ( 0.5000000 0.5000000 0.2714286), wk = 0.0037175 k( 254) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0037175 k( 255) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0037175 k( 256) = ( 0.5000000 0.5000000 0.3142857), wk = 0.0037175 k( 257) = ( 0.5000000 0.5000000 0.3285714), wk = 0.0037175 k( 258) = ( 0.5000000 0.5000000 0.3428571), wk = 0.0037175 k( 259) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0037175 k( 260) = ( 0.5000000 0.5000000 0.3714286), wk = 0.0037175 k( 261) = ( 0.5000000 0.5000000 0.3857143), wk = 0.0037175 k( 262) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0037175 k( 263) = ( 0.5000000 0.5000000 0.4142857), wk = 0.0037175 k( 264) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0037175 k( 265) = ( 0.5000000 0.5000000 0.4428571), wk = 0.0037175 k( 266) = ( 0.5000000 0.5000000 0.4571429), wk = 0.0037175 k( 267) = ( 0.5000000 0.5000000 0.4714286), wk = 0.0037175 k( 268) = ( 0.5000000 0.5000000 0.4857143), wk = 0.0037175 k( 269) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037175 Dense grid: 92157 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 62213 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 440, 50) NL pseudopotentials 0.46 Mb ( 220, 138) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2560) G-vector shells 0.00 Mb ( 524) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 440, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 138, 2, 50) The potential is recalculated from file : ./CsHgF3.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 3.8 secs Computing kpt #: 2 total cpu time spent up to now is 4.5 secs Computing kpt #: 3 total cpu time spent up to now is 5.2 secs Computing kpt #: 4 total cpu time spent up to now is 5.9 secs Computing kpt #: 5 total cpu time spent up to now is 6.7 secs Computing kpt #: 6 total cpu time spent up to now is 7.4 secs Computing kpt #: 7 total cpu time spent up to now is 8.1 secs Computing kpt #: 8 total cpu time spent up to now is 8.8 secs Computing kpt #: 9 total cpu time spent up to now is 9.6 secs Computing kpt #: 10 total cpu time spent up to now is 10.3 secs Computing kpt #: 11 total cpu time spent up to now is 11.0 secs Computing kpt #: 12 total cpu time spent up to now is 11.8 secs Computing kpt #: 13 total cpu time spent up to now is 12.6 secs Computing kpt #: 14 total cpu time spent up to now is 13.4 secs Computing kpt #: 15 total cpu time spent up to now is 14.3 secs Computing kpt #: 16 total cpu time spent up to now is 15.2 secs Computing kpt #: 17 total cpu time spent up to now is 16.2 secs Computing kpt #: 18 total cpu time spent up to now is 17.2 secs Computing kpt #: 19 total cpu time spent up to now is 18.3 secs Computing kpt #: 20 total cpu time spent up to now is 19.2 secs Computing kpt #: 21 total cpu time spent up to now is 20.1 secs Computing kpt #: 22 total cpu time spent up to now is 21.0 secs Computing kpt #: 23 total cpu time spent up to now is 21.9 secs Computing kpt #: 24 total cpu time spent up to now is 22.8 secs Computing kpt #: 25 total cpu time spent up to now is 23.6 secs Computing kpt #: 26 total cpu time spent up to now is 24.4 secs Computing kpt #: 27 total cpu time spent up to now is 25.2 secs Computing kpt #: 28 total cpu time spent up to now is 26.0 secs Computing kpt #: 29 total cpu time spent up to now is 26.8 secs Computing kpt #: 30 total cpu time spent up to now is 27.6 secs Computing kpt #: 31 total cpu time spent up to now is 28.4 secs Computing kpt #: 32 total cpu time spent up to now is 29.2 secs Computing kpt #: 33 total cpu time spent up to now is 30.0 secs Computing kpt #: 34 total cpu time spent up to now is 30.7 secs Computing kpt #: 35 total cpu time spent up to now is 31.4 secs Computing kpt #: 36 total cpu time spent up to now is 32.2 secs Computing kpt #: 37 total cpu time spent up to now is 32.9 secs Computing kpt #: 38 total cpu time spent up to now is 33.6 secs Computing kpt #: 39 total cpu time spent up to now is 34.4 secs Computing kpt #: 40 total cpu time spent up to now is 35.3 secs Computing kpt #: 41 total cpu time spent up to now is 36.1 secs Computing kpt #: 42 total cpu time spent up to now is 36.9 secs Computing kpt #: 43 total cpu time spent up to now is 37.7 secs Computing kpt #: 44 total cpu time spent up to now is 38.5 secs Computing kpt #: 45 total cpu time spent up to now is 39.3 secs Computing kpt #: 46 total cpu time spent up to now is 40.1 secs Computing kpt #: 47 total cpu time spent up to now is 40.9 secs Computing kpt #: 48 total cpu time spent up to now is 41.8 secs Computing kpt #: 49 total cpu time spent up to now is 42.6 secs Computing kpt #: 50 total cpu time spent up to now is 43.4 secs Computing kpt #: 51 total cpu time spent up to now is 44.2 secs Computing kpt #: 52 total cpu time spent up to now is 45.1 secs Computing kpt #: 53 total cpu time spent up to now is 45.9 secs Computing kpt #: 54 total cpu time spent up to now is 46.7 secs Computing kpt #: 55 total cpu time spent up to now is 47.6 secs Computing kpt #: 56 total cpu time spent up to now is 48.4 secs Computing kpt #: 57 total cpu time spent up to now is 49.2 secs Computing kpt #: 58 total cpu time spent up to now is 50.1 secs Computing kpt #: 59 total cpu time spent up to now is 50.9 secs Computing kpt #: 60 total cpu time spent up to now is 51.8 secs Computing kpt #: 61 total cpu time spent up to now is 52.6 secs Computing kpt #: 62 total cpu time spent up to now is 53.4 secs Computing kpt #: 63 total cpu time spent up to now is 54.3 secs Computing kpt #: 64 total cpu time spent up to now is 55.1 secs Computing kpt #: 65 total cpu time spent up to now is 55.9 secs Computing kpt #: 66 total cpu time spent up to now is 56.7 secs Computing kpt #: 67 total cpu time spent up to now is 57.5 secs Computing kpt #: 68 total cpu time spent up to now is 58.3 secs Computing kpt #: 69 total cpu time spent up to now is 59.2 secs Computing kpt #: 70 total cpu time spent up to now is 60.0 secs Computing kpt #: 71 total cpu time spent up to now is 60.8 secs Computing kpt #: 72 total cpu time spent up to now is 61.5 secs Computing kpt #: 73 total cpu time spent up to now is 62.2 secs Computing kpt #: 74 total cpu time spent up to now is 63.0 secs Computing kpt #: 75 total cpu time spent up to now is 63.9 secs Computing kpt #: 76 total cpu time spent up to now is 64.7 secs Computing kpt #: 77 total cpu time spent up to now is 65.5 secs Computing kpt #: 78 total cpu time spent up to now is 66.3 secs Computing kpt #: 79 total cpu time spent up to now is 67.2 secs Computing kpt #: 80 total cpu time spent up to now is 68.0 secs Computing kpt #: 81 total cpu time spent up to now is 68.9 secs Computing kpt #: 82 total cpu time spent up to now is 69.8 secs Computing kpt #: 83 total cpu time spent up to now is 70.7 secs Computing kpt #: 84 total cpu time spent up to now is 71.6 secs Computing kpt #: 85 total cpu time spent up to now is 72.5 secs Computing kpt #: 86 total cpu time spent up to now is 73.3 secs Computing kpt #: 87 total cpu time spent up to now is 74.2 secs Computing kpt #: 88 total cpu time spent up to now is 75.1 secs Computing kpt #: 89 total cpu time spent up to now is 76.0 secs Computing kpt #: 90 total cpu time spent up to now is 76.9 secs Computing kpt #: 91 total cpu time spent up to now is 77.8 secs Computing kpt #: 92 total cpu time spent up to now is 78.7 secs Computing kpt #: 93 total cpu time spent up to now is 79.6 secs Computing kpt #: 94 total cpu time spent up to now is 80.5 secs Computing kpt #: 95 total cpu time spent up to now is 81.3 secs Computing kpt #: 96 total cpu time spent up to now is 82.2 secs Computing kpt #: 97 total cpu time spent up to now is 83.1 secs Computing kpt #: 98 total cpu time spent up to now is 83.9 secs Computing kpt #: 99 total cpu time spent up to now is 84.7 secs Computing kpt #: 100 total cpu time spent up to now is 85.6 secs Computing kpt #: 101 total cpu time spent up to now is 86.4 secs Computing kpt #: 102 total cpu time spent up to now is 87.2 secs Computing kpt #: 103 total cpu time spent up to now is 88.0 secs Computing kpt #: 104 total cpu time spent up to now is 88.8 secs Computing kpt #: 105 total cpu time spent up to now is 89.6 secs Computing kpt #: 106 total cpu time spent up to now is 90.4 secs Computing kpt #: 107 total cpu time spent up to now is 91.3 secs Computing kpt #: 108 total cpu time spent up to now is 92.1 secs Computing kpt #: 109 total cpu time spent up to now is 92.8 secs Computing kpt #: 110 total cpu time spent up to now is 93.6 secs Computing kpt #: 111 total cpu time spent up to now is 94.4 secs Computing kpt #: 112 total cpu time spent up to now is 95.2 secs Computing kpt #: 113 total cpu time spent up to now is 95.9 secs Computing kpt #: 114 total cpu time spent up to now is 96.7 secs Computing kpt #: 115 total cpu time spent up to now is 97.4 secs Computing kpt #: 116 total cpu time spent up to now is 98.2 secs Computing kpt #: 117 total cpu time spent up to now is 98.8 secs Computing kpt #: 118 total cpu time spent up to now is 99.5 secs Computing kpt #: 119 total cpu time spent up to now is 100.1 secs Computing kpt #: 120 total cpu time spent up to now is 100.8 secs Computing kpt #: 121 total cpu time spent up to now is 101.4 secs Computing kpt #: 122 total cpu time spent up to now is 102.1 secs Computing kpt #: 123 total cpu time spent up to now is 102.7 secs Computing kpt #: 124 total cpu time spent up to now is 103.4 secs Computing kpt #: 125 total cpu time spent up to now is 104.0 secs Computing kpt #: 126 total cpu time spent up to now is 104.7 secs Computing kpt #: 127 total cpu time spent up to now is 105.4 secs Computing kpt #: 128 total cpu time spent up to now is 106.0 secs Computing kpt #: 129 total cpu time spent up to now is 106.7 secs Computing kpt #: 130 total cpu time spent up to now is 107.3 secs Computing kpt #: 131 total cpu time spent up to now is 108.0 secs Computing kpt #: 132 total cpu time spent up to now is 108.6 secs Computing kpt #: 133 total cpu time spent up to now is 109.4 secs Computing kpt #: 134 total cpu time spent up to now is 110.1 secs Computing kpt #: 135 total cpu time spent up to now is 110.9 secs Computing kpt #: 136 total cpu time spent up to now is 111.7 secs Computing kpt #: 137 total cpu time spent up to now is 112.5 secs Computing kpt #: 138 total cpu time spent up to now is 113.3 secs Computing kpt #: 139 total cpu time spent up to now is 114.1 secs Computing kpt #: 140 total cpu time spent up to now is 114.9 secs Computing kpt #: 141 total cpu time spent up to now is 115.8 secs Computing kpt #: 142 total cpu time spent up to now is 116.6 secs Computing kpt #: 143 total cpu time spent up to now is 117.4 secs Computing kpt #: 144 total cpu time spent up to now is 118.3 secs Computing kpt #: 145 total cpu time spent up to now is 119.2 secs Computing kpt #: 146 total cpu time spent up to now is 120.1 secs Computing kpt #: 147 total cpu time spent up to now is 121.0 secs Computing kpt #: 148 total cpu time spent up to now is 121.9 secs Computing kpt #: 149 total cpu time spent up to now is 122.8 secs Computing kpt #: 150 total cpu time spent up to now is 123.7 secs Computing kpt #: 151 total cpu time spent up to now is 124.6 secs Computing kpt #: 152 total cpu time spent up to now is 125.5 secs Computing kpt #: 153 total cpu time spent up to now is 126.4 secs Computing kpt #: 154 total cpu time spent up to now is 127.3 secs Computing kpt #: 155 total cpu time spent up to now is 128.3 secs Computing kpt #: 156 total cpu time spent up to now is 129.3 secs Computing kpt #: 157 total cpu time spent up to now is 130.2 secs Computing kpt #: 158 total cpu time spent up to now is 131.0 secs Computing kpt #: 159 total cpu time spent up to now is 131.8 secs Computing kpt #: 160 total cpu time spent up to now is 132.6 secs Computing kpt #: 161 total cpu time spent up to now is 133.3 secs Computing kpt #: 162 total cpu time spent up to now is 133.9 secs Computing kpt #: 163 total cpu time spent up to now is 134.6 secs Computing kpt #: 164 total cpu time spent up to now is 135.3 secs Computing kpt #: 165 total cpu time spent up to now is 136.0 secs Computing kpt #: 166 total cpu time spent up to now is 136.6 secs Computing kpt #: 167 total cpu time spent up to now is 137.3 secs Computing kpt #: 168 total cpu time spent up to now is 137.9 secs Computing kpt #: 169 total cpu time spent up to now is 138.6 secs Computing kpt #: 170 total cpu time spent up to now is 139.2 secs Computing kpt #: 171 total cpu time spent up to now is 139.8 secs Computing kpt #: 172 total cpu time spent up to now is 140.4 secs Computing kpt #: 173 total cpu time spent up to now is 141.0 secs Computing kpt #: 174 total cpu time spent up to now is 141.6 secs Computing kpt #: 175 total cpu time spent up to now is 142.2 secs Computing kpt #: 176 total cpu time spent up to now is 142.9 secs Computing kpt #: 177 total cpu time spent up to now is 143.5 secs Computing kpt #: 178 total cpu time spent up to now is 144.1 secs Computing kpt #: 179 total cpu time spent up to now is 144.7 secs Computing kpt #: 180 total cpu time spent up to now is 145.3 secs Computing kpt #: 181 total cpu time spent up to now is 145.9 secs Computing kpt #: 182 total cpu time spent up to now is 146.5 secs Computing kpt #: 183 total cpu time spent up to now is 147.1 secs Computing kpt #: 184 total cpu time spent up to now is 147.7 secs Computing kpt #: 185 total cpu time spent up to now is 148.3 secs Computing kpt #: 186 total cpu time spent up to now is 148.9 secs Computing kpt #: 187 total cpu time spent up to now is 149.4 secs Computing kpt #: 188 total cpu time spent up to now is 150.1 secs Computing kpt #: 189 total cpu time spent up to now is 150.7 secs Computing kpt #: 190 total cpu time spent up to now is 151.3 secs Computing kpt #: 191 total cpu time spent up to now is 151.9 secs Computing kpt #: 192 total cpu time spent up to now is 152.5 secs Computing kpt #: 193 total cpu time spent up to now is 153.1 secs Computing kpt #: 194 total cpu time spent up to now is 153.7 secs Computing kpt #: 195 total cpu time spent up to now is 154.3 secs Computing kpt #: 196 total cpu time spent up to now is 154.9 secs Computing kpt #: 197 total cpu time spent up to now is 155.5 secs Computing kpt #: 198 total cpu time spent up to now is 156.2 secs Computing kpt #: 199 total cpu time spent up to now is 156.8 secs Computing kpt #: 200 total cpu time spent up to now is 157.5 secs Computing kpt #: 201 total cpu time spent up to now is 158.1 secs Computing kpt #: 202 total cpu time spent up to now is 158.8 secs Computing kpt #: 203 total cpu time spent up to now is 159.4 secs Computing kpt #: 204 total cpu time spent up to now is 160.1 secs Computing kpt #: 205 total cpu time spent up to now is 160.9 secs Computing kpt #: 206 total cpu time spent up to now is 161.7 secs Computing kpt #: 207 total cpu time spent up to now is 162.6 secs Computing kpt #: 208 total cpu time spent up to now is 163.5 secs Computing kpt #: 209 total cpu time spent up to now is 164.4 secs Computing kpt #: 210 total cpu time spent up to now is 165.3 secs Computing kpt #: 211 total cpu time spent up to now is 166.1 secs Computing kpt #: 212 total cpu time spent up to now is 167.0 secs Computing kpt #: 213 total cpu time spent up to now is 167.8 secs Computing kpt #: 214 total cpu time spent up to now is 168.6 secs Computing kpt #: 215 total cpu time spent up to now is 169.4 secs Computing kpt #: 216 total cpu time spent up to now is 170.2 secs Computing kpt #: 217 total cpu time spent up to now is 170.9 secs Computing kpt #: 218 total cpu time spent up to now is 171.7 secs Computing kpt #: 219 total cpu time spent up to now is 172.4 secs Computing kpt #: 220 total cpu time spent up to now is 173.1 secs Computing kpt #: 221 total cpu time spent up to now is 173.8 secs Computing kpt #: 222 total cpu time spent up to now is 174.5 secs Computing kpt #: 223 total cpu time spent up to now is 175.2 secs Computing kpt #: 224 total cpu time spent up to now is 175.9 secs Computing kpt #: 225 total cpu time spent up to now is 176.7 secs Computing kpt #: 226 total cpu time spent up to now is 177.4 secs Computing kpt #: 227 total cpu time spent up to now is 178.1 secs Computing kpt #: 228 total cpu time spent up to now is 178.9 secs Computing kpt #: 229 total cpu time spent up to now is 179.7 secs Computing kpt #: 230 total cpu time spent up to now is 180.4 secs Computing kpt #: 231 total cpu time spent up to now is 181.1 secs Computing kpt #: 232 total cpu time spent up to now is 181.9 secs Computing kpt #: 233 total cpu time spent up to now is 182.7 secs Computing kpt #: 234 total cpu time spent up to now is 183.3 secs Computing kpt #: 235 total cpu time spent up to now is 184.1 secs Computing kpt #: 236 total cpu time spent up to now is 184.9 secs Computing kpt #: 237 total cpu time spent up to now is 185.7 secs Computing kpt #: 238 total cpu time spent up to now is 186.5 secs Computing kpt #: 239 total cpu time spent up to now is 187.3 secs Computing kpt #: 240 total cpu time spent up to now is 188.1 secs Computing kpt #: 241 total cpu time spent up to now is 188.9 secs Computing kpt #: 242 total cpu time spent up to now is 189.8 secs Computing kpt #: 243 total cpu time spent up to now is 190.7 secs Computing kpt #: 244 total cpu time spent up to now is 191.6 secs Computing kpt #: 245 total cpu time spent up to now is 192.4 secs Computing kpt #: 246 total cpu time spent up to now is 193.1 secs Computing kpt #: 247 total cpu time spent up to now is 193.7 secs Computing kpt #: 248 total cpu time spent up to now is 194.4 secs Computing kpt #: 249 total cpu time spent up to now is 195.1 secs Computing kpt #: 250 total cpu time spent up to now is 195.7 secs Computing kpt #: 251 total cpu time spent up to now is 196.4 secs Computing kpt #: 252 total cpu time spent up to now is 197.0 secs Computing kpt #: 253 total cpu time spent up to now is 197.6 secs Computing kpt #: 254 total cpu time spent up to now is 198.2 secs Computing kpt #: 255 total cpu time spent up to now is 198.8 secs Computing kpt #: 256 total cpu time spent up to now is 199.4 secs Computing kpt #: 257 total cpu time spent up to now is 200.0 secs Computing kpt #: 258 total cpu time spent up to now is 200.6 secs Computing kpt #: 259 total cpu time spent up to now is 201.2 secs Computing kpt #: 260 total cpu time spent up to now is 201.8 secs Computing kpt #: 261 total cpu time spent up to now is 202.4 secs Computing kpt #: 262 total cpu time spent up to now is 203.0 secs Computing kpt #: 263 total cpu time spent up to now is 203.6 secs Computing kpt #: 264 total cpu time spent up to now is 204.2 secs Computing kpt #: 265 total cpu time spent up to now is 204.8 secs Computing kpt #: 266 total cpu time spent up to now is 205.4 secs Computing kpt #: 267 total cpu time spent up to now is 206.0 secs Computing kpt #: 268 total cpu time spent up to now is 206.6 secs Computing kpt #: 269 total cpu time spent up to now is 207.2 secs ethr = 2.38E-08, avg # of iterations = 21.9 total cpu time spent up to now is 207.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -16.3630 -16.3630 -16.0871 -16.0871 -16.0871 -16.0871 -12.7079 -12.7079 -1.6028 -1.6028 -0.3281 -0.3281 -0.3281 -0.3281 -0.2588 -0.2588 -0.2588 -0.2588 1.2124 1.2124 1.4084 1.4084 1.5931 1.5931 1.5931 1.5931 1.7602 1.7602 1.7602 1.7602 2.6908 2.6908 2.6908 2.6908 2.7194 2.7194 2.8879 2.8879 3.0829 3.0829 3.0829 3.0829 5.7863 5.7863 11.5474 11.5474 11.5474 11.5474 13.2820 13.2820 k = 0.0000 0.0143-0.0000 ( 7809 PWs) bands (ev): -16.3628 -16.3628 -16.0871 -16.0871 -16.0871 -16.0871 -12.7079 -12.7079 -1.6028 -1.6028 -0.3292 -0.3292 -0.3282 -0.3282 -0.2606 -0.2606 -0.2575 -0.2575 1.2089 1.2089 1.4079 1.4079 1.5686 1.5686 1.5928 1.5928 1.7601 1.7601 1.7879 1.7879 2.6908 2.6908 2.6912 2.6912 2.7197 2.7197 2.8880 2.8880 3.0817 3.0817 3.0829 3.0829 5.7908 5.7908 11.5487 11.5487 11.5501 11.5501 13.2820 13.2820 k = 0.0000 0.0286-0.0000 ( 7809 PWs) bands (ev): -16.3622 -16.3622 -16.0871 -16.0871 -16.0871 -16.0871 -12.7080 -12.7080 -1.6029 -1.6029 -0.3322 -0.3322 -0.3286 -0.3286 -0.2658 -0.2658 -0.2537 -0.2537 1.1978 1.1978 1.4064 1.4064 1.5203 1.5203 1.5921 1.5921 1.7598 1.7598 1.8463 1.8463 2.6909 2.6909 2.6925 2.6925 2.7209 2.7209 2.8884 2.8884 3.0780 3.0780 3.0829 3.0829 5.8042 5.8042 11.5528 11.5528 11.5580 11.5580 13.2819 13.2819 k = 0.0000 0.0429-0.0000 ( 7813 PWs) bands (ev): -16.3613 -16.3613 -16.0872 -16.0872 -16.0870 -16.0870 -12.7083 -12.7083 -1.6029 -1.6029 -0.3368 -0.3368 -0.3293 -0.3293 -0.2745 -0.2745 -0.2480 -0.2480 1.1778 1.1778 1.4040 1.4040 1.4715 1.4715 1.5910 1.5910 1.7593 1.7593 1.9136 1.9136 2.6907 2.6907 2.6945 2.6945 2.7230 2.7230 2.8891 2.8891 3.0720 3.0720 3.0828 3.0828 5.8265 5.8265 11.5594 11.5594 11.5711 11.5711 13.2819 13.2819 k = 0.0000 0.0571-0.0000 ( 7801 PWs) bands (ev): -16.3599 -16.3599 -16.0872 -16.0872 -16.0870 -16.0870 -12.7086 -12.7086 -1.6030 -1.6030 -0.3423 -0.3423 -0.3303 -0.3303 -0.2868 -0.2868 -0.2408 -0.2408 1.1475 1.1475 1.4006 1.4006 1.4302 1.4302 1.5893 1.5893 1.7586 1.7586 1.9829 1.9829 2.6900 2.6900 2.6972 2.6972 2.7262 2.7262 2.8903 2.8903 3.0639 3.0639 3.0829 3.0829 5.8575 5.8575 11.5687 11.5687 11.5891 11.5891 13.2820 13.2820 k = 0.0000 0.0714-0.0000 ( 7801 PWs) bands (ev): -16.3582 -16.3582 -16.0873 -16.0873 -16.0870 -16.0870 -12.7089 -12.7089 -1.6031 -1.6031 -0.3484 -0.3484 -0.3316 -0.3316 -0.3025 -0.3025 -0.2326 -0.2326 1.1071 1.1071 1.3964 1.3964 1.3989 1.3989 1.5872 1.5872 1.7577 1.7577 2.0516 2.0516 2.6887 2.6887 2.7002 2.7002 2.7303 2.7303 2.8925 2.8925 3.0540 3.0540 3.0832 3.0832 5.8971 5.8971 11.5806 11.5806 11.6117 11.6117 13.2825 13.2825 k = 0.0000 0.0857-0.0000 ( 7809 PWs) bands (ev): -16.3562 -16.3562 -16.0874 -16.0874 -16.0869 -16.0869 -12.7094 -12.7094 -1.6033 -1.6033 -0.3549 -0.3549 -0.3341 -0.3341 -0.3210 -0.3210 -0.2236 -0.2236 1.0590 1.0590 1.3766 1.3766 1.3914 1.3914 1.5846 1.5846 1.7567 1.7567 2.1180 2.1180 2.6868 2.6868 2.7034 2.7034 2.7353 2.7353 2.8958 2.8958 3.0424 3.0424 3.0838 3.0838 5.9448 5.9448 11.5949 11.5949 11.6385 11.6385 13.2834 13.2834 k = 0.0000 0.1000-0.0000 ( 7809 PWs) bands (ev): -16.3537 -16.3537 -16.0875 -16.0875 -16.0869 -16.0869 -12.7099 -12.7099 -1.6035 -1.6035 -0.3615 -0.3615 -0.3475 -0.3475 -0.3325 -0.3325 -0.2141 -0.2141 1.0065 1.0065 1.3609 1.3609 1.3857 1.3857 1.5816 1.5816 1.7557 1.7557 2.1811 2.1811 2.6842 2.6842 2.7064 2.7064 2.7409 2.7409 2.9008 2.9008 3.0299 3.0299 3.0850 3.0850 6.0005 6.0005 11.6117 11.6117 11.6690 11.6690 13.2852 13.2852 k = 0.0000 0.1143-0.0000 ( 7801 PWs) bands (ev): -16.3510 -16.3510 -16.0877 -16.0877 -16.0868 -16.0868 -12.7106 -12.7106 -1.6038 -1.6038 -0.3734 -0.3734 -0.3682 -0.3682 -0.3353 -0.3353 -0.2040 -0.2040 0.9528 0.9528 1.3496 1.3496 1.3794 1.3794 1.5780 1.5780 1.7546 1.7546 2.2398 2.2398 2.6811 2.6811 2.7087 2.7087 2.7467 2.7467 2.9079 2.9079 3.0168 3.0168 3.0869 3.0869 6.0637 6.0637 11.6307 11.6307 11.7024 11.7024 13.2883 13.2883 k = 0.0000 0.1286-0.0000 ( 7809 PWs) bands (ev): -16.3479 -16.3479 -16.0879 -16.0879 -16.0868 -16.0868 -12.7112 -12.7112 -1.6042 -1.6042 -0.4035 -0.4035 -0.3749 -0.3749 -0.3376 -0.3376 -0.1935 -0.1935 0.8998 0.8998 1.3410 1.3410 1.3727 1.3727 1.5740 1.5740 1.7535 1.7535 2.2935 2.2935 2.6774 2.6774 2.7100 2.7100 2.7523 2.7523 2.9169 2.9169 3.0043 3.0043 3.0898 3.0898 6.1340 6.1340 11.6519 11.6519 11.7380 11.7380 13.2933 13.2933 k = 0.0000 0.1429-0.0000 ( 7797 PWs) bands (ev): -16.3446 -16.3446 -16.0881 -16.0881 -16.0867 -16.0867 -12.7120 -12.7120 -1.6047 -1.6047 -0.4372 -0.4372 -0.3815 -0.3815 -0.3401 -0.3401 -0.1827 -0.1827 0.8490 0.8490 1.3341 1.3341 1.3655 1.3655 1.5695 1.5695 1.7524 1.7524 2.3415 2.3415 2.6733 2.6733 2.7101 2.7101 2.7575 2.7575 2.9269 2.9269 2.9941 2.9941 3.0938 3.0938 6.2111 6.2111 11.6752 11.6752 11.7747 11.7747 13.3008 13.3008 k = 0.0000 0.1571-0.0000 ( 7785 PWs) bands (ev): -16.3409 -16.3409 -16.0884 -16.0884 -16.0866 -16.0866 -12.7128 -12.7128 -1.6054 -1.6054 -0.4739 -0.4739 -0.3881 -0.3881 -0.3427 -0.3427 -0.1717 -0.1717 0.8014 0.8014 1.3281 1.3281 1.3581 1.3581 1.5645 1.5645 1.7513 1.7513 2.3832 2.3832 2.6688 2.6688 2.7088 2.7088 2.7619 2.7619 2.9340 2.9340 2.9907 2.9907 3.0992 3.0992 6.2944 6.2944 11.7003 11.7003 11.8114 11.8114 13.3117 13.3117 k = 0.0000 0.1714-0.0000 ( 7801 PWs) bands (ev): -16.3370 -16.3370 -16.0887 -16.0887 -16.0866 -16.0866 -12.7136 -12.7136 -1.6062 -1.6062 -0.5136 -0.5136 -0.3946 -0.3946 -0.3455 -0.3455 -0.1604 -0.1604 0.7573 0.7573 1.3228 1.3228 1.3505 1.3505 1.5590 1.5590 1.7503 1.7503 2.4184 2.4184 2.6639 2.6639 2.7063 2.7063 2.7652 2.7652 2.9331 2.9331 2.9994 2.9994 3.1059 3.1059 6.3835 6.3835 11.7272 11.7272 11.8468 11.8468 13.3270 13.3270 k = 0.0000 0.1857-0.0000 ( 7809 PWs) bands (ev): -16.3329 -16.3329 -16.0891 -16.0891 -16.0865 -16.0865 -12.7145 -12.7145 -1.6073 -1.6073 -0.5556 -0.5556 -0.4009 -0.4009 -0.3485 -0.3485 -0.1489 -0.1489 0.7172 0.7172 1.3177 1.3177 1.3429 1.3429 1.5531 1.5531 1.7493 1.7493 2.4468 2.4468 2.6588 2.6588 2.7029 2.7029 2.7673 2.7673 2.9258 2.9258 3.0187 3.0187 3.1142 3.1142 6.4778 6.4778 11.7556 11.7556 11.8794 11.8794 13.3477 13.3477 k = 0.0000 0.2000-0.0000 ( 7805 PWs) bands (ev): -16.3285 -16.3285 -16.0895 -16.0895 -16.0864 -16.0864 -12.7154 -12.7154 -1.6085 -1.6085 -0.5995 -0.5995 -0.4072 -0.4072 -0.3517 -0.3517 -0.1373 -0.1373 0.6811 0.6811 1.3128 1.3128 1.3353 1.3353 1.5466 1.5466 1.7484 1.7484 2.4683 2.4683 2.6535 2.6535 2.6991 2.6991 2.7681 2.7681 2.9165 2.9165 3.0438 3.0438 3.1239 3.1239 6.5767 6.5767 11.7854 11.7854 11.9079 11.9079 13.3746 13.3746 k = 0.0000 0.2143-0.0000 ( 7801 PWs) bands (ev): -16.3240 -16.3240 -16.0900 -16.0900 -16.0863 -16.0863 -12.7164 -12.7164 -1.6101 -1.6101 -0.6449 -0.6449 -0.4133 -0.4133 -0.3550 -0.3550 -0.1256 -0.1256 0.6489 0.6489 1.3080 1.3080 1.3279 1.3279 1.5398 1.5398 1.7476 1.7476 2.4830 2.4830 2.6480 2.6480 2.6955 2.6955 2.7676 2.7676 2.9075 2.9075 3.0720 3.0720 3.1350 3.1350 6.6797 6.6797 11.8164 11.8164 11.9307 11.9307 13.4083 13.4083 k = 0.0000 0.2286-0.0000 ( 7809 PWs) bands (ev): -16.3194 -16.3194 -16.0906 -16.0906 -16.0862 -16.0862 -12.7173 -12.7173 -1.6119 -1.6119 -0.6911 -0.6911 -0.4192 -0.4192 -0.3585 -0.3585 -0.1139 -0.1139 0.6204 0.6204 1.3031 1.3031 1.3208 1.3208 1.5325 1.5325 1.7469 1.7469 2.4912 2.4912 2.6423 2.6423 2.6924 2.6924 2.7658 2.7658 2.8996 2.8996 3.1020 3.1020 3.1474 3.1474 6.7861 6.7861 11.8482 11.8482 11.9467 11.9467 13.4482 13.4482 k = 0.0000 0.2429-0.0000 ( 7813 PWs) bands (ev): -16.3146 -16.3146 -16.0912 -16.0912 -16.0861 -16.0861 -12.7183 -12.7183 -1.6141 -1.6141 -0.7376 -0.7376 -0.4249 -0.4249 -0.3621 -0.3621 -0.1023 -0.1023 0.5955 0.5955 1.2981 1.2981 1.3141 1.3141 1.5248 1.5248 1.7462 1.7462 2.4935 2.4935 2.6367 2.6367 2.6901 2.6901 2.7629 2.7629 2.8934 2.8934 3.1326 3.1326 3.1608 3.1608 6.8953 6.8953 11.8808 11.8808 11.9551 11.9551 13.4913 13.4913 k = 0.0000 0.2571-0.0000 ( 7817 PWs) bands (ev): -16.3097 -16.3097 -16.0919 -16.0919 -16.0861 -16.0861 -12.7193 -12.7193 -1.6166 -1.6166 -0.7839 -0.7839 -0.4304 -0.4304 -0.3658 -0.3658 -0.0907 -0.0907 0.5738 0.5738 1.2930 1.2930 1.3078 1.3078 1.5167 1.5167 1.7456 1.7456 2.4908 2.4908 2.6309 2.6309 2.6884 2.6884 2.7589 2.7589 2.8889 2.8889 3.1633 3.1633 3.1749 3.1749 7.0067 7.0067 11.9138 11.9138 11.9553 11.9553 13.5287 13.5287 k = 0.0000 0.2714-0.0000 ( 7813 PWs) bands (ev): -16.3048 -16.3048 -16.0926 -16.0926 -16.0860 -16.0860 -12.7203 -12.7203 -1.6195 -1.6195 -0.8294 -0.8294 -0.4358 -0.4358 -0.3695 -0.3695 -0.0793 -0.0793 0.5551 0.5551 1.2878 1.2878 1.3020 1.3020 1.5083 1.5083 1.7451 1.7451 2.4839 2.4839 2.6253 2.6253 2.6870 2.6870 2.7542 2.7542 2.8863 2.8863 3.1897 3.1897 3.1933 3.1933 7.1195 7.1195 11.9470 11.9470 11.9475 11.9475 13.5469 13.5469 k = 0.0000 0.2857-0.0000 ( 7805 PWs) bands (ev): -16.2999 -16.2999 -16.0934 -16.0934 -16.0859 -16.0859 -12.7212 -12.7212 -1.6228 -1.6228 -0.8735 -0.8735 -0.4409 -0.4409 -0.3732 -0.3732 -0.0681 -0.0681 0.5390 0.5390 1.2826 1.2826 1.2968 1.2968 1.4996 1.4996 1.7446 1.7446 2.4741 2.4741 2.6197 2.6197 2.6856 2.6856 2.7488 2.7488 2.8854 2.8854 3.2047 3.2047 3.2224 3.2224 7.2330 7.2330 11.9318 11.9318 11.9801 11.9801 13.5439 13.5439 k = 0.0000 0.3000-0.0000 ( 7800 PWs) bands (ev): -16.2950 -16.2950 -16.0943 -16.0943 -16.0858 -16.0858 -12.7222 -12.7222 -1.6266 -1.6266 -0.9160 -0.9160 -0.4458 -0.4458 -0.3770 -0.3770 -0.0572 -0.0572 0.5255 0.5255 1.2772 1.2772 1.2922 1.2922 1.4906 1.4906 1.7443 1.7443 2.4621 2.4621 2.6142 2.6142 2.6838 2.6838 2.7430 2.7430 2.8862 2.8862 3.2198 3.2198 3.2503 3.2503 7.3465 7.3465 11.9091 11.9091 12.0129 12.0129 13.5296 13.5296 k = 0.0000 0.3143-0.0000 ( 7792 PWs) bands (ev): -16.2901 -16.2901 -16.0952 -16.0952 -16.0857 -16.0857 -12.7231 -12.7231 -1.6308 -1.6308 -0.9563 -0.9563 -0.4504 -0.4504 -0.3807 -0.3807 -0.0466 -0.0466 0.5140 0.5140 1.2719 1.2719 1.2883 1.2883 1.4813 1.4813 1.7439 1.7439 2.4489 2.4489 2.6089 2.6089 2.6817 2.6817 2.7368 2.7368 2.8882 2.8882 3.2348 3.2348 3.2766 3.2766 7.4591 7.4591 11.8801 11.8801 12.0451 12.0451 13.5112 13.5112 k = 0.0000 0.3286-0.0000 ( 7792 PWs) bands (ev): -16.2854 -16.2854 -16.0961 -16.0961 -16.0856 -16.0856 -12.7240 -12.7240 -1.6354 -1.6354 -0.9942 -0.9942 -0.4548 -0.4548 -0.3842 -0.3842 -0.0364 -0.0364 0.5045 0.5045 1.2666 1.2666 1.2851 1.2851 1.4719 1.4719 1.7436 1.7436 2.4351 2.4351 2.6038 2.6038 2.6792 2.6792 2.7306 2.7306 2.8913 2.8913 3.2495 3.2495 3.3012 3.3012 7.5700 7.5700 11.8459 11.8459 12.0764 12.0764 13.4917 13.4917 k = 0.0000 0.3429-0.0000 ( 7792 PWs) bands (ev): -16.2808 -16.2808 -16.0971 -16.0971 -16.0856 -16.0856 -12.7248 -12.7248 -1.6404 -1.6404 -1.0294 -1.0294 -0.4589 -0.4589 -0.3877 -0.3877 -0.0268 -0.0268 0.4966 0.4966 1.2614 1.2614 1.2827 1.2827 1.4625 1.4625 1.7434 1.7434 2.4211 2.4211 2.5989 2.5989 2.6763 2.6763 2.7244 2.7244 2.8952 2.8952 3.2636 3.2636 3.3240 3.3240 7.6783 7.6783 11.8075 11.8075 12.1065 12.1065 13.4725 13.4725 k = 0.0000 0.3571-0.0000 ( 7800 PWs) bands (ev): -16.2764 -16.2764 -16.0981 -16.0981 -16.0855 -16.0855 -12.7256 -12.7256 -1.6457 -1.6457 -1.0615 -1.0615 -0.4626 -0.4626 -0.3910 -0.3910 -0.0177 -0.0177 0.4902 0.4902 1.2563 1.2563 1.2809 1.2809 1.4530 1.4530 1.7432 1.7432 2.4073 2.4073 2.5944 2.5944 2.6733 2.6733 2.7183 2.7183 2.8995 2.8995 3.2770 3.2770 3.3450 3.3450 7.7830 7.7830 11.7663 11.7663 12.1352 12.1352 13.4541 13.4541 k = 0.0000 0.3714-0.0000 ( 7792 PWs) bands (ev): -16.2722 -16.2722 -16.0991 -16.0991 -16.0854 -16.0854 -12.7264 -12.7264 -1.6512 -1.6512 -1.0906 -1.0906 -0.4661 -0.4661 -0.3941 -0.3941 -0.0092 -0.0092 0.4850 0.4850 1.2514 1.2514 1.2799 1.2799 1.4436 1.4436 1.7430 1.7430 2.3942 2.3942 2.5901 2.5901 2.6701 2.6701 2.7124 2.7124 2.9040 2.9040 3.2895 3.2895 3.3640 3.3640 7.8831 7.8831 11.7232 11.7232 12.1621 12.1621 13.4371 13.4371 k = 0.0000 0.3857-0.0000 ( 7792 PWs) bands (ev): -16.2683 -16.2683 -16.1001 -16.1001 -16.0854 -16.0854 -12.7270 -12.7270 -1.6568 -1.6568 -1.1165 -1.1165 -0.4693 -0.4693 -0.3970 -0.3970 -0.0014 -0.0014 0.4809 0.4809 1.2468 1.2468 1.2795 1.2795 1.4344 1.4344 1.7429 1.7429 2.3818 2.3818 2.5862 2.5862 2.6670 2.6670 2.7069 2.7069 2.9085 2.9085 3.3011 3.3011 3.3811 3.3811 7.9775 7.9775 11.6797 11.6797 12.1870 12.1870 13.4215 13.4215 k = 0.0000 0.4000-0.0000 ( 7784 PWs) bands (ev): -16.2647 -16.2647 -16.1010 -16.1010 -16.0853 -16.0853 -12.7277 -12.7277 -1.6624 -1.6624 -1.1391 -1.1391 -0.4721 -0.4721 -0.3996 -0.3996 0.0056 0.0056 0.4777 0.4777 1.2425 1.2425 1.2798 1.2798 1.4256 1.4256 1.7428 1.7428 2.3705 2.3705 2.5827 2.5827 2.6640 2.6640 2.7019 2.7019 2.9129 2.9129 3.3116 3.3116 3.3961 3.3961 8.0650 8.0650 11.6369 11.6369 12.2097 12.2097 13.4075 13.4075 k = 0.0000 0.4143-0.0000 ( 7800 PWs) bands (ev): -16.2615 -16.2615 -16.1019 -16.1019 -16.0853 -16.0853 -12.7282 -12.7282 -1.6678 -1.6678 -1.1585 -1.1585 -0.4745 -0.4745 -0.4020 -0.4020 0.0118 0.0118 0.4753 0.4753 1.2386 1.2386 1.2806 1.2806 1.4173 1.4173 1.7427 1.7427 2.3604 2.3604 2.5796 2.5796 2.6612 2.6612 2.6974 2.6974 2.9169 2.9169 3.3209 3.3209 3.4092 3.4092 8.1444 8.1444 11.5961 11.5961 12.2298 12.2298 13.3953 13.3953 k = 0.0000 0.4286-0.0000 ( 7808 PWs) bands (ev): -16.2587 -16.2587 -16.1027 -16.1027 -16.0852 -16.0852 -12.7287 -12.7287 -1.6727 -1.6727 -1.1747 -1.1747 -0.4766 -0.4766 -0.4040 -0.4040 0.0172 0.0172 0.4735 0.4735 1.2352 1.2352 1.2817 1.2817 1.4096 1.4096 1.7426 1.7426 2.3517 2.3517 2.5770 2.5770 2.6588 2.6588 2.6935 2.6935 2.9205 2.9205 3.3289 3.3289 3.4203 3.4203 8.2144 8.2144 11.5588 11.5588 12.2473 12.2473 13.3848 13.3848 k = 0.0000 0.4429-0.0000 ( 7800 PWs) bands (ev): -16.2563 -16.2563 -16.1034 -16.1034 -16.0852 -16.0852 -12.7291 -12.7291 -1.6771 -1.6771 -1.1877 -1.1877 -0.4784 -0.4784 -0.4057 -0.4057 0.0216 0.0216 0.4721 0.4721 1.2324 1.2324 1.2831 1.2831 1.4028 1.4028 1.7425 1.7425 2.3444 2.3444 2.5748 2.5748 2.6567 2.6567 2.6902 2.6902 2.9236 2.9236 3.3356 3.3356 3.4293 3.4293 8.2739 8.2739 11.5260 11.5260 12.2619 12.2619 13.3762 13.3762 k = 0.0000 0.4571-0.0000 ( 7792 PWs) bands (ev): -16.2544 -16.2544 -16.1040 -16.1040 -16.0852 -16.0852 -12.7294 -12.7294 -1.6807 -1.6807 -1.1978 -1.1978 -0.4797 -0.4797 -0.4070 -0.4070 0.0251 0.0251 0.4712 0.4712 1.2301 1.2301 1.2845 1.2845 1.3972 1.3972 1.7425 1.7425 2.3386 2.3386 2.5731 2.5731 2.6550 2.6550 2.6876 2.6876 2.9260 2.9260 3.3408 3.3408 3.4363 3.4363 8.3216 8.3216 11.4991 11.4991 12.2734 12.2734 13.3695 13.3695 k = 0.0000 0.4714-0.0000 ( 7796 PWs) bands (ev): -16.2531 -16.2531 -16.1044 -16.1044 -16.0851 -16.0851 -12.7296 -12.7296 -1.6834 -1.6834 -1.2049 -1.2049 -0.4807 -0.4807 -0.4080 -0.4080 0.0277 0.0277 0.4706 0.4706 1.2284 1.2284 1.2858 1.2858 1.3929 1.3929 1.7425 1.7425 2.3345 2.3345 2.5718 2.5718 2.6538 2.6538 2.6857 2.6857 2.9278 2.9278 3.3446 3.3446 3.4414 3.4414 8.3565 8.3565 11.4790 11.4790 12.2817 12.2817 13.3647 13.3647 k = 0.0000 0.4857-0.0000 ( 7780 PWs) bands (ev): -16.2522 -16.2522 -16.1047 -16.1047 -16.0851 -16.0851 -12.7297 -12.7297 -1.6851 -1.6851 -1.2092 -1.2092 -0.4813 -0.4813 -0.4085 -0.4085 0.0292 0.0292 0.4702 0.4702 1.2274 1.2274 1.2866 1.2866 1.3902 1.3902 1.7425 1.7425 2.3319 2.3319 2.5711 2.5711 2.6531 2.6531 2.6846 2.6846 2.9289 2.9289 3.3469 3.3469 3.4444 3.4444 8.3777 8.3777 11.4666 11.4666 12.2867 12.2867 13.3618 13.3618 k = 0.0000 0.5000-0.0000 ( 7752 PWs) bands (ev): -16.2520 -16.2520 -16.1048 -16.1048 -16.0851 -16.0851 -12.7297 -12.7297 -1.6856 -1.6856 -1.2106 -1.2106 -0.4815 -0.4815 -0.4087 -0.4087 0.0297 0.0297 0.4701 0.4701 1.2271 1.2271 1.2869 1.2869 1.3892 1.3892 1.7425 1.7425 2.3311 2.3311 2.5708 2.5708 2.6528 2.6528 2.6842 2.6842 2.9293 2.9293 3.3476 3.3476 3.4454 3.4454 8.3849 8.3849 11.4624 11.4624 12.2884 12.2884 13.3608 13.3608 k = 0.0000 0.5000-0.0000 ( 7752 PWs) bands (ev): -16.2520 -16.2520 -16.1048 -16.1048 -16.0851 -16.0851 -12.7297 -12.7297 -1.6856 -1.6856 -1.2106 -1.2106 -0.4815 -0.4815 -0.4087 -0.4087 0.0297 0.0297 0.4701 0.4701 1.2271 1.2271 1.2869 1.2869 1.3892 1.3892 1.7425 1.7425 2.3311 2.3311 2.5708 2.5708 2.6528 2.6528 2.6842 2.6842 2.9293 2.9293 3.3476 3.3476 3.4454 3.4454 8.3849 8.3849 11.4624 11.4624 12.2884 12.2884 13.3608 13.3608 k = 0.0143 0.5000-0.0000 ( 7790 PWs) bands (ev): -16.2518 -16.2518 -16.1048 -16.1048 -16.0851 -16.0851 -12.7297 -12.7297 -1.6856 -1.6856 -1.2109 -1.2109 -0.4821 -0.4821 -0.4089 -0.4089 0.0283 0.0283 0.4689 0.4689 1.2213 1.2213 1.2867 1.2867 1.3795 1.3795 1.7533 1.7533 2.3329 2.3329 2.5716 2.5716 2.6538 2.6538 2.6837 2.6837 2.9326 2.9326 3.3474 3.3474 3.4486 3.4486 8.3861 8.3861 11.4648 11.4648 12.2904 12.2904 13.3604 13.3604 k = 0.0286 0.5000-0.0000 ( 7798 PWs) bands (ev): -16.2513 -16.2513 -16.1047 -16.1047 -16.0851 -16.0851 -12.7297 -12.7297 -1.6855 -1.6855 -1.2118 -1.2118 -0.4839 -0.4839 -0.4093 -0.4093 0.0243 0.0243 0.4653 0.4653 1.2028 1.2028 1.2849 1.2849 1.3572 1.3572 1.7814 1.7814 2.3384 2.3384 2.5741 2.5741 2.6565 2.6565 2.6828 2.6828 2.9423 2.9423 3.3468 3.3468 3.4585 3.4585 8.3896 8.3896 11.4721 11.4721 12.2966 12.2966 13.3591 13.3591 k = 0.0429 0.5000-0.0000 ( 7788 PWs) bands (ev): -16.2505 -16.2505 -16.1046 -16.1046 -16.0851 -16.0851 -12.7297 -12.7297 -1.6853 -1.6853 -1.2133 -1.2133 -0.4870 -0.4870 -0.4099 -0.4099 0.0176 0.0176 0.4594 0.4594 1.1693 1.1693 1.2780 1.2780 1.3369 1.3369 1.8185 1.8185 2.3473 2.3473 2.5782 2.5782 2.6598 2.6598 2.6830 2.6830 2.9568 2.9568 3.3456 3.3456 3.4755 3.4755 8.3955 8.3955 11.4842 11.4842 12.3068 12.3068 13.3569 13.3569 k = 0.0571 0.5000-0.0000 ( 7792 PWs) bands (ev): -16.2494 -16.2494 -16.1044 -16.1044 -16.0851 -16.0851 -12.7297 -12.7297 -1.6850 -1.6850 -1.2155 -1.2155 -0.4917 -0.4917 -0.4106 -0.4106 0.0083 0.0083 0.4513 0.4513 1.1206 1.1206 1.2640 1.2640 1.3277 1.3277 1.8584 1.8584 2.3593 2.3593 2.5838 2.5838 2.6621 2.6621 2.6865 2.6865 2.9745 2.9745 3.3439 3.3439 3.5004 3.5004 8.4038 8.4038 11.5009 11.5009 12.3212 12.3212 13.3534 13.3534 k = 0.0714 0.5000-0.0000 ( 7796 PWs) bands (ev): -16.2480 -16.2480 -16.1042 -16.1042 -16.0851 -16.0851 -12.7296 -12.7296 -1.6847 -1.6847 -1.2182 -1.2182 -0.4981 -0.4981 -0.4112 -0.4112 -0.0035 -0.0035 0.4412 0.4412 1.0608 1.0608 1.2461 1.2461 1.3268 1.3268 1.8974 1.8974 2.3741 2.3741 2.5910 2.5910 2.6625 2.6625 2.6946 2.6946 2.9934 2.9934 3.3417 3.3417 3.5339 3.5339 8.4144 8.4144 11.5221 11.5221 12.3397 12.3397 13.3485 13.3485 k = 0.0857 0.5000-0.0000 ( 7788 PWs) bands (ev): -16.2463 -16.2463 -16.1040 -16.1040 -16.0851 -16.0851 -12.7296 -12.7296 -1.6843 -1.6843 -1.2215 -1.2215 -0.5065 -0.5065 -0.4117 -0.4117 -0.0177 -0.0177 0.4292 0.4292 0.9950 0.9950 1.2269 1.2269 1.3297 1.3297 1.9338 1.9338 2.3914 2.3914 2.5995 2.5995 2.6624 2.6624 2.7062 2.7062 3.0118 3.0118 3.3391 3.3391 3.5765 3.5765 8.4275 8.4275 11.5477 11.5477 12.3625 12.3625 13.3419 13.3419 k = 0.1000 0.5000-0.0000 ( 7788 PWs) bands (ev): -16.2443 -16.2443 -16.1037 -16.1037 -16.0851 -16.0851 -12.7295 -12.7295 -1.6839 -1.6839 -1.2254 -1.2254 -0.5171 -0.5171 -0.4120 -0.4120 -0.0340 -0.0340 0.4155 0.4155 0.9266 0.9266 1.2070 1.2070 1.3344 1.3344 1.9666 1.9666 2.4106 2.4106 2.6092 2.6092 2.6628 2.6628 2.7203 2.7203 3.0284 3.0284 3.3359 3.3359 3.6283 3.6283 8.4431 8.4431 11.5774 11.5774 12.3896 12.3896 13.3333 13.3333 k = 0.1143 0.5000-0.0000 ( 7792 PWs) bands (ev): -16.2421 -16.2421 -16.1034 -16.1034 -16.0851 -16.0851 -12.7295 -12.7295 -1.6834 -1.6834 -1.2299 -1.2299 -0.5301 -0.5301 -0.4121 -0.4121 -0.0522 -0.0522 0.4004 0.4004 0.8579 0.8579 1.1863 1.1863 1.3401 1.3401 1.9956 1.9956 2.4316 2.4316 2.6201 2.6201 2.6645 2.6645 2.7362 2.7362 3.0425 3.0425 3.3323 3.3323 3.6886 3.6886 8.4611 8.4611 11.6109 11.6109 12.4209 12.4209 13.3226 13.3226 k = 0.1286 0.5000-0.0000 ( 7794 PWs) bands (ev): -16.2396 -16.2396 -16.1030 -16.1030 -16.0851 -16.0851 -12.7294 -12.7294 -1.6828 -1.6828 -1.2349 -1.2349 -0.5459 -0.5459 -0.4121 -0.4121 -0.0717 -0.0717 0.3841 0.3841 0.7905 0.7905 1.1648 1.1648 1.3465 1.3465 2.0209 2.0209 2.4539 2.4539 2.6318 2.6318 2.6678 2.6678 2.7536 2.7536 3.0537 3.0537 3.3283 3.3283 3.7565 3.7565 8.4817 8.4817 11.6480 11.6480 12.4566 12.4566 13.3099 13.3099 k = 0.1429 0.5000-0.0000 ( 7798 PWs) bands (ev): -16.2368 -16.2368 -16.1027 -16.1027 -16.0851 -16.0851 -12.7293 -12.7293 -1.6822 -1.6822 -1.2405 -1.2405 -0.5645 -0.5645 -0.4120 -0.4120 -0.0921 -0.0921 0.3669 0.3669 0.7252 0.7252 1.1428 1.1428 1.3533 1.3533 2.0427 2.0427 2.4773 2.4773 2.6441 2.6441 2.6730 2.6730 2.7722 2.7722 3.0623 3.0623 3.3240 3.3240 3.8307 3.8307 8.5047 8.5047 11.6882 11.6882 12.4966 12.4966 13.2955 13.2955 k = 0.1571 0.5000-0.0000 ( 7786 PWs) bands (ev): -16.2339 -16.2339 -16.1023 -16.1023 -16.0851 -16.0851 -12.7292 -12.7292 -1.6816 -1.6816 -1.2467 -1.2467 -0.5863 -0.5863 -0.4120 -0.4120 -0.1127 -0.1127 0.3489 0.3489 0.6629 0.6629 1.1204 1.1204 1.3604 1.3604 2.0612 2.0612 2.5013 2.5013 2.6563 2.6563 2.6806 2.6806 2.7918 2.7918 3.0685 3.0685 3.3194 3.3194 3.9098 3.9098 8.5304 8.5304 11.7314 11.7314 12.5409 12.5409 13.2796 13.2796 k = 0.1714 0.5000-0.0000 ( 7778 PWs) bands (ev): -16.2307 -16.2307 -16.1019 -16.1019 -16.0852 -16.0852 -12.7291 -12.7291 -1.6809 -1.6809 -1.2534 -1.2534 -0.6114 -0.6114 -0.4123 -0.4123 -0.1326 -0.1326 0.3303 0.3303 0.6038 0.6038 1.0976 1.0976 1.3677 1.3677 2.0768 2.0768 2.5257 2.5257 2.6680 2.6680 2.6909 2.6909 2.8121 2.8121 3.0727 3.0727 3.3146 3.3146 3.9924 3.9924 8.5585 8.5585 11.7770 11.7770 12.5892 12.5892 13.2627 13.2627 k = 0.1857 0.5000-0.0000 ( 7782 PWs) bands (ev): -16.2274 -16.2274 -16.1015 -16.1015 -16.0852 -16.0852 -12.7291 -12.7291 -1.6801 -1.6801 -1.2605 -1.2605 -0.6398 -0.6398 -0.4131 -0.4131 -0.1510 -0.1510 0.3114 0.3114 0.5481 0.5481 1.0747 1.0747 1.3751 1.3751 2.0899 2.0899 2.5503 2.5503 2.6790 2.6790 2.7040 2.7040 2.8330 2.8330 3.0751 3.0751 3.3096 3.3096 4.0772 4.0772 8.5891 8.5891 11.8248 11.8248 12.6414 12.6414 13.2454 13.2454 k = 0.2000 0.5000-0.0000 ( 7788 PWs) bands (ev): -16.2239 -16.2239 -16.1011 -16.1011 -16.0852 -16.0852 -12.7290 -12.7290 -1.6794 -1.6794 -1.2682 -1.2682 -0.6715 -0.6715 -0.4147 -0.4147 -0.1673 -0.1673 0.2924 0.2924 0.4958 0.4958 1.0518 1.0518 1.3825 1.3825 2.1008 2.1008 2.5748 2.5748 2.6897 2.6897 2.7190 2.7190 2.8543 2.8543 3.0763 3.0763 3.3045 3.3045 4.1632 4.1632 8.6222 8.6222 11.8745 11.8745 12.6970 12.6970 13.2284 13.2284 k = 0.2143 0.5000-0.0000 ( 7774 PWs) bands (ev): -16.2203 -16.2203 -16.1006 -16.1006 -16.0852 -16.0852 -12.7289 -12.7289 -1.6786 -1.6786 -1.2763 -1.2763 -0.7063 -0.7063 -0.4170 -0.4170 -0.1807 -0.1807 0.2733 0.2733 0.4469 0.4469 1.0289 1.0289 1.3898 1.3898 2.1097 2.1097 2.5991 2.5991 2.7006 2.7006 2.7353 2.7353 2.8756 2.8756 3.0763 3.0763 3.2993 3.2993 4.2492 4.2492 8.6577 8.6577 11.9256 11.9256 12.7553 12.7553 13.2125 13.2125 k = 0.2286 0.5000-0.0000 ( 7776 PWs) bands (ev): -16.2166 -16.2166 -16.1002 -16.1002 -16.0852 -16.0852 -12.7288 -12.7288 -1.6777 -1.6777 -1.2849 -1.2849 -0.7437 -0.7437 -0.4203 -0.4203 -0.1910 -0.1910 0.2543 0.2543 0.4013 0.4013 1.0063 1.0063 1.3970 1.3970 2.1169 2.1169 2.6228 2.6228 2.7119 2.7119 2.7523 2.7523 2.8969 2.8969 3.0755 3.0755 3.2943 3.2943 4.3344 4.3344 8.6955 8.6955 11.9779 11.9779 12.8152 12.8152 13.1988 13.1988 k = 0.2429 0.5000-0.0000 ( 7748 PWs) bands (ev): -16.2129 -16.2129 -16.0999 -16.0999 -16.0852 -16.0852 -12.7287 -12.7287 -1.6769 -1.6769 -1.2940 -1.2940 -0.7831 -0.7831 -0.4246 -0.4246 -0.1979 -0.1979 0.2354 0.2354 0.3587 0.3587 0.9840 0.9840 1.4040 1.4040 2.1227 2.1227 2.6460 2.6460 2.7237 2.7237 2.7697 2.7697 2.9179 2.9179 3.0742 3.0742 3.2893 3.2893 4.4180 4.4180 8.7353 8.7353 12.0312 12.0312 12.8749 12.8749 13.1889 13.1889 k = 0.2571 0.5000-0.0000 ( 7748 PWs) bands (ev): -16.2091 -16.2091 -16.0995 -16.0995 -16.0852 -16.0852 -12.7286 -12.7286 -1.6760 -1.6760 -1.3035 -1.3035 -0.8239 -0.8239 -0.4296 -0.4296 -0.2017 -0.2017 0.2168 0.2168 0.3190 0.3190 0.9621 0.9621 1.4108 1.4108 2.1273 2.1273 2.6683 2.6683 2.7360 2.7360 2.7872 2.7872 2.9384 2.9384 3.0724 3.0724 3.2846 3.2846 4.4994 4.4994 8.7771 8.7771 12.0852 12.0852 12.9314 12.9314 13.1854 13.1854 k = 0.2714 0.5000-0.0000 ( 7758 PWs) bands (ev): -16.2052 -16.2052 -16.0992 -16.0992 -16.0853 -16.0853 -12.7285 -12.7285 -1.6751 -1.6751 -1.3134 -1.3134 -0.8653 -0.8653 -0.4353 -0.4353 -0.2024 -0.2024 0.1985 0.1985 0.2820 0.2820 0.9408 0.9408 1.4173 1.4173 2.1308 2.1308 2.6898 2.6898 2.7486 2.7486 2.8047 2.8047 2.9581 2.9581 3.0704 3.0704 3.2802 3.2802 4.5779 4.5779 8.8205 8.8205 12.1396 12.1396 12.9796 12.9796 13.1926 13.1926 k = 0.2857 0.5000-0.0000 ( 7760 PWs) bands (ev): -16.2014 -16.2014 -16.0989 -16.0989 -16.0852 -16.0852 -12.7284 -12.7284 -1.6742 -1.6742 -1.3237 -1.3237 -0.9066 -0.9066 -0.4414 -0.4414 -0.2005 -0.2005 0.1804 0.1804 0.2476 0.2476 0.9200 0.9200 1.4235 1.4235 2.1334 2.1334 2.7104 2.7104 2.7614 2.7614 2.8218 2.8218 2.9765 2.9765 3.0685 3.0685 3.2763 3.2763 4.6530 4.6530 8.8653 8.8653 12.1944 12.1944 13.0140 13.0140 13.2153 13.2153 k = 0.3000 0.5000-0.0000 ( 7756 PWs) bands (ev): -16.1976 -16.1976 -16.0987 -16.0987 -16.0852 -16.0852 -12.7283 -12.7283 -1.6732 -1.6732 -1.3346 -1.3346 -0.9471 -0.9471 -0.4476 -0.4476 -0.1964 -0.1964 0.1625 0.1625 0.2157 0.2157 0.8999 0.8999 1.4294 1.4294 2.1354 2.1354 2.7299 2.7299 2.7744 2.7744 2.8384 2.8384 2.9934 2.9934 3.0670 3.0670 3.2729 3.2729 4.7244 4.7244 8.9110 8.9110 12.2493 12.2493 13.0334 13.0334 13.2536 13.2536 k = 0.3143 0.5000-0.0000 ( 7776 PWs) bands (ev): -16.1939 -16.1939 -16.0985 -16.0985 -16.0852 -16.0852 -12.7282 -12.7282 -1.6722 -1.6722 -1.3458 -1.3458 -0.9861 -0.9861 -0.4538 -0.4538 -0.1904 -0.1904 0.1448 0.1448 0.1864 0.1864 0.8805 0.8805 1.4350 1.4350 2.1367 2.1367 2.7482 2.7482 2.7874 2.7874 2.8543 2.8543 3.0081 3.0081 3.0664 3.0664 3.2702 3.2702 4.7917 4.7917 8.9572 8.9572 12.3043 12.3043 13.0428 13.0428 13.3012 13.3012 k = 0.3286 0.5000-0.0000 ( 7772 PWs) bands (ev): -16.1903 -16.1903 -16.0984 -16.0984 -16.0852 -16.0852 -12.7281 -12.7281 -1.6712 -1.6712 -1.3576 -1.3576 -1.0230 -1.0230 -0.4597 -0.4597 -0.1828 -0.1828 0.1270 0.1270 0.1597 0.1597 0.8621 0.8621 1.4403 1.4403 2.1375 2.1375 2.7655 2.7655 2.8004 2.8004 2.8692 2.8692 3.0198 3.0198 3.0673 3.0673 3.2683 3.2683 4.8545 4.8545 9.0035 9.0035 12.3590 12.3590 13.0477 13.0477 13.3513 13.3513 k = 0.3429 0.5000-0.0000 ( 7768 PWs) bands (ev): -16.1869 -16.1869 -16.0983 -16.0983 -16.0851 -16.0851 -12.7280 -12.7280 -1.6702 -1.6702 -1.3697 -1.3697 -1.0574 -1.0574 -0.4654 -0.4654 -0.1740 -0.1740 0.1091 0.1091 0.1357 0.1357 0.8445 0.8445 1.4451 1.4451 2.1380 2.1380 2.7814 2.7814 2.8132 2.8132 2.8831 2.8831 3.0277 3.0277 3.0705 3.0705 3.2672 3.2672 4.9128 4.9128 9.0493 9.0493 12.4135 12.4135 13.0510 13.0510 13.3997 13.3997 k = 0.3571 0.5000-0.0000 ( 7778 PWs) bands (ev): -16.1836 -16.1836 -16.0983 -16.0983 -16.0850 -16.0850 -12.7279 -12.7279 -1.6692 -1.6692 -1.3822 -1.3822 -1.0888 -1.0888 -0.4706 -0.4706 -0.1642 -0.1642 0.0909 0.0909 0.1146 0.1146 0.8281 0.8281 1.4496 1.4496 2.1381 2.1381 2.7961 2.7961 2.8258 2.8258 2.8956 2.8956 3.0320 3.0320 3.0757 3.0757 3.2671 3.2671 4.9662 4.9662 9.0940 9.0940 12.4676 12.4676 13.0543 13.0543 13.4440 13.4440 k = 0.3714 0.5000-0.0000 ( 7770 PWs) bands (ev): -16.1804 -16.1804 -16.0984 -16.0984 -16.0849 -16.0849 -12.7278 -12.7278 -1.6682 -1.6682 -1.3950 -1.3950 -1.1170 -1.1170 -0.4754 -0.4754 -0.1535 -0.1535 0.0729 0.0729 0.0958 0.0958 0.8127 0.8127 1.4537 1.4537 2.1381 2.1381 2.8095 2.8095 2.8380 2.8380 2.9065 2.9065 3.0339 3.0339 3.0819 3.0819 3.2678 3.2678 5.0147 5.0147 9.1371 9.1371 12.5211 12.5211 13.0578 13.0578 13.4833 13.4833 k = 0.3857 0.5000-0.0000 ( 7778 PWs) bands (ev): -16.1775 -16.1775 -16.0985 -16.0985 -16.0849 -16.0849 -12.7278 -12.7278 -1.6672 -1.6672 -1.4078 -1.4078 -1.1417 -1.1417 -0.4796 -0.4796 -0.1422 -0.1422 0.0556 0.0556 0.0788 0.0788 0.7987 0.7987 1.4573 1.4573 2.1378 2.1378 2.8216 2.8216 2.8498 2.8498 2.9159 2.9159 3.0345 3.0345 3.0879 3.0879 3.2694 3.2694 5.0582 5.0582 9.1778 9.1778 12.5739 12.5739 13.0610 13.0610 13.5175 13.5175 k = 0.4000 0.5000-0.0000 ( 7776 PWs) bands (ev): -16.1749 -16.1749 -16.0986 -16.0986 -16.0848 -16.0848 -12.7277 -12.7277 -1.6661 -1.6661 -1.4203 -1.4203 -1.1631 -1.1631 -0.4834 -0.4834 -0.1303 -0.1303 0.0397 0.0397 0.0629 0.0629 0.7859 0.7859 1.4606 1.4606 2.1375 2.1375 2.8323 2.8323 2.8611 2.8611 2.9234 2.9234 3.0347 3.0347 3.0931 3.0931 3.2716 3.2716 5.0966 5.0966 9.2156 9.2156 12.6258 12.6258 13.0630 13.0630 13.5477 13.5477 k = 0.4143 0.5000-0.0000 ( 7776 PWs) bands (ev): -16.1725 -16.1725 -16.0988 -16.0988 -16.0847 -16.0847 -12.7276 -12.7276 -1.6652 -1.6652 -1.4323 -1.4323 -1.1811 -1.1811 -0.4866 -0.4866 -0.1181 -0.1181 0.0254 0.0254 0.0479 0.0479 0.7746 0.7746 1.4634 1.4634 2.1371 2.1371 2.8417 2.8417 2.8717 2.8717 2.9290 2.9290 3.0349 3.0349 3.0973 3.0973 3.2742 3.2742 5.1299 5.1299 9.2499 9.2499 12.6768 12.6768 13.0625 13.0625 13.5756 13.5756 k = 0.4286 0.5000-0.0000 ( 7780 PWs) bands (ev): -16.1705 -16.1705 -16.0989 -16.0989 -16.0846 -16.0846 -12.7276 -12.7276 -1.6642 -1.6642 -1.4434 -1.4434 -1.1958 -1.1958 -0.4893 -0.4893 -0.1057 -0.1057 0.0131 0.0131 0.0335 0.0335 0.7649 0.7649 1.4658 1.4658 2.1367 2.1367 2.8497 2.8497 2.8815 2.8815 2.9327 2.9327 3.0353 3.0353 3.1005 3.1005 3.2770 3.2770 5.1581 5.1581 9.2801 9.2801 12.7267 12.7267 13.0581 13.0581 13.6031 13.6031 k = 0.4429 0.5000-0.0000 ( 7784 PWs) bands (ev): -16.1687 -16.1687 -16.0991 -16.0991 -16.0845 -16.0845 -12.7276 -12.7276 -1.6634 -1.6634 -1.4531 -1.4531 -1.2075 -1.2075 -0.4915 -0.4915 -0.0931 -0.0931 0.0029 0.0029 0.0197 0.0197 0.7568 0.7568 1.4678 1.4678 2.1364 2.1364 2.8563 2.8563 2.8903 2.8903 2.9347 2.9347 3.0359 3.0359 3.1028 3.1028 3.2798 3.2798 5.1811 5.1811 9.3055 9.3055 12.7751 12.7751 13.0484 13.0484 13.6319 13.6319 k = 0.4571 0.5000-0.0000 ( 7784 PWs) bands (ev): -16.1673 -16.1673 -16.0992 -16.0992 -16.0844 -16.0844 -12.7275 -12.7275 -1.6627 -1.6627 -1.4611 -1.4611 -1.2164 -1.2164 -0.4932 -0.4932 -0.0807 -0.0807 -0.0052 -0.0052 0.0063 0.0063 0.7504 0.7504 1.4694 1.4694 2.1361 2.1361 2.8615 2.8615 2.8981 2.8981 2.9352 2.9352 3.0366 3.0366 3.1044 3.1044 3.2821 3.2821 5.1990 5.1990 9.3258 9.3258 12.8218 12.8218 13.0326 13.0326 13.6626 13.6626 k = 0.4714 0.5000-0.0000 ( 7792 PWs) bands (ev): -16.1663 -16.1663 -16.0993 -16.0993 -16.0844 -16.0844 -12.7275 -12.7275 -1.6621 -1.6621 -1.4670 -1.4670 -1.2226 -1.2226 -0.4944 -0.4944 -0.0686 -0.0686 -0.0111 -0.0111 -0.0061 -0.0061 0.7458 0.7458 1.4705 1.4705 2.1358 2.1358 2.8652 2.8652 2.9045 2.9045 2.9346 2.9346 3.0372 3.0372 3.1054 3.1054 3.2840 3.2840 5.2118 5.2118 9.3406 9.3406 12.8660 12.8660 13.0106 13.0106 13.6940 13.6940 k = 0.4857 0.5000-0.0000 ( 7788 PWs) bands (ev): -16.1657 -16.1657 -16.0994 -16.0994 -16.0844 -16.0844 -12.7275 -12.7275 -1.6618 -1.6618 -1.4707 -1.4707 -1.2263 -1.2263 -0.4951 -0.4951 -0.0581 -0.0581 -0.0175 -0.0175 -0.0140 -0.0140 0.7430 0.7430 1.4711 1.4711 2.1357 2.1357 2.8675 2.8675 2.9090 2.9090 2.9335 2.9335 3.0376 3.0376 3.1059 3.1059 3.2852 3.2852 5.2194 5.2194 9.3496 9.3496 12.9068 12.9068 12.9833 12.9833 13.7208 13.7208 k = 0.5000 0.5000-0.0000 ( 7788 PWs) bands (ev): -16.1655 -16.1655 -16.0994 -16.0994 -16.0844 -16.0844 -12.7275 -12.7275 -1.6617 -1.6617 -1.4719 -1.4719 -1.2275 -1.2275 -0.4953 -0.4953 -0.0531 -0.0531 -0.0224 -0.0224 -0.0153 -0.0153 0.7421 0.7421 1.4713 1.4713 2.1356 2.1356 2.8682 2.8682 2.9106 2.9106 2.9330 2.9330 3.0378 3.0378 3.1061 3.1061 3.2856 3.2856 5.2220 5.2220 9.3526 9.3526 12.9344 12.9344 12.9601 12.9601 13.7322 13.7322 k = 0.5000 0.5000-0.0000 ( 7788 PWs) bands (ev): -16.1655 -16.1655 -16.0994 -16.0994 -16.0844 -16.0844 -12.7275 -12.7275 -1.6617 -1.6617 -1.4719 -1.4719 -1.2275 -1.2275 -0.4953 -0.4953 -0.0531 -0.0531 -0.0224 -0.0224 -0.0153 -0.0153 0.7421 0.7421 1.4713 1.4713 2.1356 2.1356 2.8682 2.8682 2.9106 2.9106 2.9330 2.9330 3.0378 3.0378 3.1061 3.1061 3.2856 3.2856 5.2220 5.2220 9.3526 9.3526 12.9344 12.9344 12.9601 12.9601 13.7322 13.7322 k = 0.4898 0.4898-0.0000 ( 7788 PWs) bands (ev): -16.1657 -16.1657 -16.0994 -16.0994 -16.0844 -16.0844 -12.7275 -12.7275 -1.6618 -1.6618 -1.4706 -1.4706 -1.2263 -1.2263 -0.4951 -0.4951 -0.0582 -0.0582 -0.0174 -0.0174 -0.0140 -0.0140 0.7430 0.7430 1.4711 1.4711 2.1357 2.1357 2.8674 2.8674 2.9089 2.9089 2.9336 2.9336 3.0376 3.0376 3.1059 3.1059 3.2851 3.2851 5.2194 5.2194 9.3496 9.3496 12.9063 12.9063 12.9838 12.9838 13.7206 13.7206 k = 0.4796 0.4796-0.0000 ( 7792 PWs) bands (ev): -16.1664 -16.1664 -16.0993 -16.0993 -16.0844 -16.0844 -12.7275 -12.7275 -1.6621 -1.6621 -1.4669 -1.4669 -1.2226 -1.2226 -0.4943 -0.4943 -0.0688 -0.0688 -0.0111 -0.0111 -0.0058 -0.0058 0.7459 0.7459 1.4704 1.4704 2.1358 2.1358 2.8650 2.8650 2.9044 2.9044 2.9347 2.9347 3.0372 3.0372 3.1054 3.1054 3.2839 3.2839 5.2116 5.2116 9.3403 9.3403 12.8640 12.8640 13.0127 13.0127 13.6940 13.6940 k = 0.4694 0.4694-0.0000 ( 7780 PWs) bands (ev): -16.1674 -16.1674 -16.0992 -16.0992 -16.0844 -16.0844 -12.7275 -12.7275 -1.6626 -1.6626 -1.4606 -1.4606 -1.2164 -1.2164 -0.4931 -0.4931 -0.0809 -0.0809 -0.0052 -0.0052 0.0067 0.0067 0.7506 0.7506 1.4693 1.4693 2.1361 2.1361 2.8607 2.8607 2.8982 2.8982 2.9358 2.9358 3.0364 3.0364 3.1045 3.1045 3.2819 3.2819 5.1986 5.1986 9.3248 9.3248 12.8171 12.8171 13.0385 13.0385 13.6641 13.6641 k = 0.4592 0.4592-0.0000 ( 7786 PWs) bands (ev): -16.1688 -16.1688 -16.0990 -16.0990 -16.0845 -16.0845 -12.7275 -12.7275 -1.6632 -1.6632 -1.4521 -1.4521 -1.2079 -1.2079 -0.4914 -0.4914 -0.0933 -0.0933 0.0029 0.0029 0.0201 0.0201 0.7572 0.7572 1.4678 1.4678 2.1364 2.1364 2.8542 2.8542 2.8913 2.8913 2.9363 2.9363 3.0352 3.0352 3.1032 3.1032 3.2790 3.2790 5.1806 5.1806 9.3030 9.3030 12.7669 12.7669 13.0612 13.0612 13.6365 13.6365 k = 0.4490 0.4490-0.0000 ( 7784 PWs) bands (ev): -16.1707 -16.1707 -16.0988 -16.0988 -16.0846 -16.0846 -12.7276 -12.7276 -1.6638 -1.6638 -1.4412 -1.4412 -1.1970 -1.1970 -0.4892 -0.4892 -0.1058 -0.1058 0.0132 0.0132 0.0338 0.0338 0.7655 0.7655 1.4659 1.4659 2.1368 2.1368 2.8450 2.8450 2.8842 2.8842 2.9360 2.9360 3.0338 3.0338 3.1015 3.1015 3.2753 3.2753 5.1576 5.1576 9.2749 9.2749 12.7146 12.7146 13.0811 13.0811 13.6132 13.6132 k = 0.4388 0.4388-0.0000 ( 7788 PWs) bands (ev): -16.1729 -16.1729 -16.0986 -16.0986 -16.0847 -16.0847 -12.7276 -12.7276 -1.6642 -1.6642 -1.4283 -1.4283 -1.1838 -1.1838 -0.4865 -0.4865 -0.1180 -0.1180 0.0256 0.0256 0.0477 0.0477 0.7755 0.7755 1.4635 1.4635 2.1372 2.1372 2.8330 2.8330 2.8774 2.8774 2.9350 2.9350 3.0319 3.0319 3.0994 3.0994 3.2709 3.2709 5.1297 5.1297 9.2404 9.2404 12.6616 12.6616 13.0986 13.0986 13.5944 13.5944 k = 0.4286 0.4286-0.0000 ( 7798 PWs) bands (ev): -16.1755 -16.1755 -16.0983 -16.0983 -16.0848 -16.0848 -12.7276 -12.7276 -1.6645 -1.6645 -1.4134 -1.4134 -1.1683 -1.1683 -0.4832 -0.4832 -0.1301 -0.1301 0.0401 0.0401 0.0619 0.0619 0.7872 0.7872 1.4608 1.4608 2.1377 2.1377 2.8186 2.8186 2.8710 2.8710 2.9332 2.9332 3.0298 3.0298 3.0968 3.0968 3.2656 3.2656 5.0971 5.0971 9.1995 9.1995 12.6090 12.6090 13.1140 13.1140 13.5795 13.5795 k = 0.4184 0.4184-0.0000 ( 7804 PWs) bands (ev): -16.1785 -16.1785 -16.0980 -16.0980 -16.0849 -16.0849 -12.7277 -12.7277 -1.6645 -1.6645 -1.3965 -1.3965 -1.1508 -1.1508 -0.4794 -0.4794 -0.1417 -0.1417 0.0565 0.0565 0.0763 0.0763 0.8005 0.8005 1.4578 1.4578 2.1381 2.1381 2.8020 2.8020 2.8647 2.8647 2.9307 2.9307 3.0273 3.0273 3.0939 3.0939 3.2596 3.2596 5.0599 5.0599 9.1522 9.1522 12.5579 12.5579 13.1275 13.1275 13.5675 13.5675 k = 0.4082 0.4082-0.0000 ( 7798 PWs) bands (ev): -16.1818 -16.1818 -16.0976 -16.0976 -16.0850 -16.0850 -12.7277 -12.7277 -1.6642 -1.6642 -1.3778 -1.3778 -1.1312 -1.1312 -0.4751 -0.4751 -0.1530 -0.1530 0.0748 0.0748 0.0910 0.0910 0.8151 0.8151 1.4546 1.4546 2.1384 2.1384 2.7838 2.7838 2.8584 2.8584 2.9273 2.9273 3.0246 3.0246 3.0905 3.0905 3.2528 3.2528 5.0183 5.0183 9.0985 9.0985 12.5092 12.5092 13.1393 13.1393 13.5570 13.5570 k = 0.3980 0.3980-0.0000 ( 7802 PWs) bands (ev): -16.1855 -16.1855 -16.0973 -16.0973 -16.0851 -16.0851 -12.7277 -12.7277 -1.6635 -1.6635 -1.3574 -1.3574 -1.1096 -1.1096 -0.4703 -0.4703 -0.1639 -0.1639 0.0948 0.0948 0.1061 0.1061 0.8312 0.8312 1.4510 1.4510 2.1387 2.1387 2.7644 2.7644 2.8519 2.8519 2.9232 2.9232 3.0214 3.0214 3.0868 3.0868 3.2454 3.2454 4.9724 4.9724 9.0386 9.0386 12.4636 12.4636 13.1494 13.1494 13.5469 13.5469 k = 0.3878 0.3878-0.0000 ( 7782 PWs) bands (ev): -16.1895 -16.1895 -16.0969 -16.0969 -16.0853 -16.0853 -12.7277 -12.7277 -1.6626 -1.6626 -1.3354 -1.3354 -1.0863 -1.0863 -0.4649 -0.4649 -0.1742 -0.1742 0.1164 0.1164 0.1215 0.1215 0.8485 0.8485 1.4473 1.4473 2.1388 2.1388 2.7440 2.7440 2.8453 2.8453 2.9184 2.9184 3.0180 3.0180 3.0826 3.0826 3.2372 3.2372 4.9226 4.9226 8.9726 8.9726 12.4215 12.4215 13.1579 13.1579 13.5358 13.5358 k = 0.3776 0.3776-0.0000 ( 7782 PWs) bands (ev): -16.1939 -16.1939 -16.0965 -16.0965 -16.0854 -16.0854 -12.7276 -12.7276 -1.6613 -1.6613 -1.3117 -1.3117 -1.0613 -1.0613 -0.4590 -0.4590 -0.1840 -0.1840 0.1371 0.1371 0.1398 0.1398 0.8669 0.8669 1.4435 1.4435 2.1387 2.1387 2.7231 2.7231 2.8386 2.8386 2.9129 2.9129 3.0142 3.0142 3.0782 3.0782 3.2284 3.2284 4.8690 4.8690 8.9007 8.9007 12.3831 12.3831 13.1647 13.1647 13.5221 13.5221 k = 0.3673 0.3673-0.0000 ( 7774 PWs) bands (ev): -16.1985 -16.1985 -16.0961 -16.0961 -16.0855 -16.0855 -12.7276 -12.7276 -1.6597 -1.6597 -1.2866 -1.2866 -1.0348 -1.0348 -0.4526 -0.4526 -0.1932 -0.1932 0.1535 0.1535 0.1642 0.1642 0.8864 0.8864 1.4395 1.4395 2.1384 2.1384 2.7020 2.7020 2.8316 2.8316 2.9066 2.9066 3.0100 3.0100 3.0735 3.0735 3.2189 3.2189 4.8118 4.8118 8.8233 8.8233 12.3484 12.3484 13.1699 13.1699 13.5047 13.5047 k = 0.3571 0.3571-0.0000 ( 7776 PWs) bands (ev): -16.2034 -16.2034 -16.0957 -16.0957 -16.0856 -16.0856 -12.7275 -12.7275 -1.6578 -1.6578 -1.2599 -1.2599 -1.0069 -1.0069 -0.4457 -0.4457 -0.2017 -0.2017 0.1704 0.1704 0.1899 0.1899 0.9068 0.9068 1.4356 1.4356 2.1378 2.1378 2.6809 2.6809 2.8245 2.8245 2.8997 2.8997 3.0054 3.0054 3.0685 3.0685 3.2090 3.2090 4.7513 4.7513 8.7407 8.7407 12.3173 12.3173 13.1732 13.1732 13.4823 13.4823 k = 0.3469 0.3469-0.0000 ( 7764 PWs) bands (ev): -16.2085 -16.2085 -16.0953 -16.0953 -16.0857 -16.0857 -12.7273 -12.7273 -1.6556 -1.6556 -1.2319 -1.2319 -0.9779 -0.9779 -0.4384 -0.4384 -0.2096 -0.2096 0.1879 0.1879 0.2167 0.2167 0.9279 0.9279 1.4316 1.4316 2.1369 2.1369 2.6604 2.6604 2.8172 2.8172 2.8922 2.8922 3.0004 3.0004 3.0633 3.0633 3.1985 3.1985 4.6877 4.6877 8.6533 8.6533 12.2896 12.2896 13.1742 13.1742 13.4543 13.4543 k = 0.3367 0.3367-0.0000 ( 7760 PWs) bands (ev): -16.2139 -16.2139 -16.0949 -16.0949 -16.0857 -16.0857 -12.7272 -12.7272 -1.6532 -1.6532 -1.2025 -1.2025 -0.9478 -0.9478 -0.4307 -0.4307 -0.2168 -0.2168 0.2062 0.2062 0.2445 0.2445 0.9498 0.9498 1.4278 1.4278 2.1356 2.1356 2.6405 2.6405 2.8097 2.8097 2.8841 2.8841 2.9949 2.9949 3.0580 3.0580 3.1877 3.1877 4.6213 4.6213 8.5615 8.5615 12.2648 12.2648 13.1722 13.1722 13.4207 13.4207 k = 0.3265 0.3265-0.0000 ( 7778 PWs) bands (ev): -16.2195 -16.2195 -16.0944 -16.0944 -16.0858 -16.0858 -12.7269 -12.7269 -1.6506 -1.6506 -1.1718 -1.1718 -0.9169 -0.9169 -0.4227 -0.4227 -0.2234 -0.2234 0.2254 0.2254 0.2731 0.2731 0.9722 0.9722 1.4240 1.4240 2.1339 2.1339 2.6218 2.6218 2.8022 2.8022 2.8755 2.8755 2.9889 2.9889 3.0526 3.0526 3.1765 3.1765 4.5522 4.5522 8.4657 8.4657 12.2425 12.2425 13.1656 13.1656 13.3827 13.3827 k = 0.3163 0.3163-0.0000 ( 7788 PWs) bands (ev): -16.2252 -16.2252 -16.0940 -16.0940 -16.0859 -16.0859 -12.7267 -12.7267 -1.6478 -1.6478 -1.1399 -1.1399 -0.8855 -0.8855 -0.4144 -0.4144 -0.2292 -0.2292 0.2455 0.2455 0.3023 0.3023 0.9950 0.9950 1.4205 1.4205 2.1318 2.1318 2.6044 2.6044 2.7945 2.7945 2.8664 2.8664 2.9823 2.9823 3.0470 3.0470 3.1650 3.1650 4.4808 4.4808 8.3665 8.3665 12.2223 12.2223 13.1515 13.1515 13.3436 13.3436 k = 0.3061 0.3061-0.0000 ( 7787 PWs) bands (ev): -16.2312 -16.2312 -16.0936 -16.0936 -16.0859 -16.0859 -12.7264 -12.7264 -1.6449 -1.6449 -1.1069 -1.1069 -0.8537 -0.8537 -0.4059 -0.4059 -0.2342 -0.2342 0.2668 0.2668 0.3320 0.3320 1.0181 1.0181 1.4173 1.4173 2.1293 2.1293 2.5887 2.5887 2.7867 2.7867 2.8569 2.8569 2.9752 2.9752 3.0413 3.0413 3.1535 3.1535 4.4072 4.4072 8.2643 8.2643 12.2037 12.2037 13.1256 13.1256 13.3088 13.3088 k = 0.2959 0.2959-0.0000 ( 7783 PWs) bands (ev): -16.2372 -16.2372 -16.0932 -16.0932 -16.0860 -16.0860 -12.7260 -12.7260 -1.6420 -1.6420 -1.0729 -1.0729 -0.8217 -0.8217 -0.3972 -0.3972 -0.2385 -0.2385 0.2892 0.2892 0.3622 0.3622 1.0414 1.0414 1.4144 1.4144 2.1264 2.1264 2.5748 2.5748 2.7788 2.7788 2.8470 2.8470 2.9676 2.9676 3.0355 3.0355 3.1419 3.1419 4.3319 4.3319 8.1594 8.1594 12.1861 12.1861 13.0842 13.0842 13.2830 13.2830 k = 0.2857 0.2857-0.0000 ( 7777 PWs) bands (ev): -16.2434 -16.2434 -16.0928 -16.0928 -16.0860 -16.0860 -12.7256 -12.7256 -1.6390 -1.6390 -1.0379 -1.0379 -0.7898 -0.7898 -0.3885 -0.3885 -0.2421 -0.2421 0.3129 0.3129 0.3928 0.3928 1.0647 1.0647 1.4119 1.4119 2.1232 2.1232 2.5631 2.5631 2.7708 2.7708 2.8370 2.8370 2.9593 2.9593 3.0294 3.0294 3.1305 3.1305 4.2549 4.2549 8.0525 8.0525 12.1690 12.1690 13.0281 13.0281 13.2666 13.2666 k = 0.2755 0.2755-0.0000 ( 7779 PWs) bands (ev): -16.2496 -16.2496 -16.0924 -16.0924 -16.0861 -16.0861 -12.7251 -12.7251 -1.6360 -1.6360 -1.0021 -1.0021 -0.7582 -0.7582 -0.3798 -0.3798 -0.2450 -0.2450 0.3379 0.3379 0.4236 0.4236 1.0878 1.0878 1.4098 1.4098 2.1198 2.1198 2.5536 2.5536 2.7626 2.7626 2.8267 2.8267 2.9506 2.9506 3.0230 3.0230 3.1195 3.1195 4.1767 4.1767 7.9438 7.9438 12.1520 12.1520 12.9616 12.9616 13.2567 13.2567 k = 0.2653 0.2653-0.0000 ( 7773 PWs) bands (ev): -16.2559 -16.2559 -16.0921 -16.0921 -16.0861 -16.0861 -12.7246 -12.7246 -1.6330 -1.6330 -0.9655 -0.9655 -0.7272 -0.7272 -0.3712 -0.3712 -0.2471 -0.2471 0.3645 0.3645 0.4546 0.4546 1.1106 1.1106 1.4082 1.4082 2.1161 2.1161 2.5464 2.5464 2.7541 2.7541 2.8164 2.8164 2.9412 2.9412 3.0161 3.0161 3.1089 3.1089 4.0975 4.0975 7.8338 7.8338 12.1345 12.1345 12.8885 12.8885 13.2507 13.2507 k = 0.2551 0.2551-0.0000 ( 7773 PWs) bands (ev): -16.2623 -16.2623 -16.0917 -16.0917 -16.0862 -16.0862 -12.7240 -12.7240 -1.6301 -1.6301 -0.9283 -0.9283 -0.6970 -0.6970 -0.3628 -0.3628 -0.2485 -0.2485 0.3927 0.3927 0.4859 0.4859 1.1330 1.1330 1.4072 1.4072 2.1122 2.1122 2.5418 2.5418 2.7453 2.7453 2.8061 2.8061 2.9314 2.9314 3.0087 3.0087 3.0990 3.0990 4.0175 4.0175 7.7230 7.7230 12.1162 12.1162 12.8115 12.8115 13.2471 13.2471 k = 0.2449 0.2449-0.0000 ( 7765 PWs) bands (ev): -16.2686 -16.2686 -16.0913 -16.0913 -16.0862 -16.0862 -12.7234 -12.7234 -1.6273 -1.6273 -0.8907 -0.8907 -0.6677 -0.6677 -0.3548 -0.3548 -0.2492 -0.2492 0.4224 0.4224 0.5176 0.5176 1.1547 1.1547 1.4068 1.4068 2.1082 2.1082 2.5396 2.5396 2.7360 2.7360 2.7960 2.7960 2.9210 2.9210 3.0006 3.0006 3.0898 3.0898 3.9373 3.9373 7.6116 7.6116 12.0967 12.0967 12.7322 12.7322 13.2450 13.2450 k = 0.2347 0.2347-0.0000 ( 7765 PWs) bands (ev): -16.2749 -16.2749 -16.0910 -16.0910 -16.0862 -16.0862 -12.7227 -12.7227 -1.6246 -1.6246 -0.8527 -0.8527 -0.6396 -0.6396 -0.3472 -0.3472 -0.2493 -0.2493 0.4537 0.4537 0.5496 0.5496 1.1758 1.1758 1.4069 1.4069 2.1040 2.1040 2.5400 2.5400 2.7261 2.7261 2.7863 2.7863 2.9101 2.9101 2.9919 2.9919 3.0816 3.0816 3.8570 3.8570 7.5001 7.5001 12.0758 12.0758 12.6521 12.6521 13.2441 13.2441 k = 0.2245 0.2245-0.0000 ( 7783 PWs) bands (ev): -16.2812 -16.2812 -16.0907 -16.0907 -16.0863 -16.0863 -12.7220 -12.7220 -1.6221 -1.6221 -0.8145 -0.8145 -0.6127 -0.6127 -0.3402 -0.3402 -0.2488 -0.2488 0.4865 0.4865 0.5824 0.5824 1.1959 1.1959 1.4078 1.4078 2.0997 2.0997 2.5429 2.5429 2.7153 2.7153 2.7770 2.7770 2.8987 2.8987 2.9826 2.9826 3.0743 3.0743 3.7773 3.7773 7.3889 7.3889 12.0534 12.0534 12.5719 12.5719 13.2440 13.2440 k = 0.2143 0.2143-0.0000 ( 7785 PWs) bands (ev): -16.2874 -16.2874 -16.0904 -16.0904 -16.0863 -16.0863 -12.7212 -12.7212 -1.6197 -1.6197 -0.7764 -0.7764 -0.5872 -0.5872 -0.3338 -0.3338 -0.2478 -0.2478 0.5207 0.5207 0.6159 0.6159 1.2151 1.2151 1.4092 1.4092 2.0951 2.0951 2.5483 2.5483 2.7036 2.7036 2.7684 2.7684 2.8868 2.8868 2.9727 2.9727 3.0678 3.0678 3.6985 3.6985 7.2782 7.2782 12.0292 12.0292 12.4924 12.4924 13.2448 13.2448 k = 0.2041 0.2041-0.0000 ( 7773 PWs) bands (ev): -16.2935 -16.2935 -16.0901 -16.0901 -16.0863 -16.0863 -12.7204 -12.7204 -1.6174 -1.6174 -0.7384 -0.7384 -0.5632 -0.5632 -0.3280 -0.3280 -0.2463 -0.2463 0.5560 0.5560 0.6507 0.6507 1.2332 1.2332 1.4114 1.4114 2.0901 2.0901 2.5560 2.5560 2.6905 2.6905 2.7604 2.7604 2.8744 2.8744 2.9623 2.9623 3.0621 3.0621 3.6212 3.6212 7.1685 7.1685 12.0034 12.0034 12.4143 12.4143 13.2462 13.2462 k = 0.1939 0.1939-0.0000 ( 7777 PWs) bands (ev): -16.2994 -16.2994 -16.0898 -16.0898 -16.0864 -16.0864 -12.7196 -12.7196 -1.6154 -1.6154 -0.7007 -0.7007 -0.5406 -0.5406 -0.3230 -0.3230 -0.2445 -0.2445 0.5923 0.5923 0.6870 0.6870 1.2503 1.2503 1.4142 1.4142 2.0844 2.0844 2.5657 2.5657 2.6761 2.6761 2.7531 2.7531 2.8616 2.8616 2.9517 2.9517 3.0571 3.0571 3.5463 3.5463 7.0601 7.0601 11.9760 11.9760 12.3378 12.3378 13.2483 13.2483 k = 0.1837 0.1837-0.0000 ( 7781 PWs) bands (ev): -16.3052 -16.3052 -16.0895 -16.0895 -16.0864 -16.0864 -12.7187 -12.7187 -1.6135 -1.6135 -0.6637 -0.6637 -0.5194 -0.5194 -0.3187 -0.3187 -0.2426 -0.2426 0.6292 0.6292 0.7252 0.7252 1.2662 1.2662 1.4176 1.4176 2.0780 2.0780 2.5768 2.5768 2.6602 2.6602 2.7465 2.7465 2.8484 2.8484 2.9410 2.9410 3.0525 3.0525 3.4744 3.4744 6.9534 6.9534 11.9472 11.9472 12.2636 12.2636 13.2509 13.2509 k = 0.1735 0.1735-0.0000 ( 7793 PWs) bands (ev): -16.3109 -16.3109 -16.0892 -16.0892 -16.0865 -16.0865 -12.7179 -12.7179 -1.6118 -1.6118 -0.6274 -0.6274 -0.4996 -0.4996 -0.3151 -0.3151 -0.2406 -0.2406 0.6665 0.6665 0.7655 0.7655 1.2810 1.2810 1.4217 1.4217 2.0706 2.0706 2.5873 2.5873 2.6438 2.6438 2.7406 2.7406 2.8350 2.8350 2.9304 2.9304 3.0482 3.0482 3.4067 3.4067 6.8487 6.8487 11.9173 11.9173 12.1918 12.1918 13.2539 13.2539 k = 0.1633 0.1633-0.0000 ( 7801 PWs) bands (ev): -16.3163 -16.3163 -16.0890 -16.0890 -16.0865 -16.0865 -12.7170 -12.7170 -1.6103 -1.6103 -0.5922 -0.5922 -0.4812 -0.4812 -0.3122 -0.3122 -0.2387 -0.2387 0.7041 0.7041 0.8080 0.8080 1.2949 1.2949 1.4263 1.4263 2.0620 2.0620 2.5902 2.5902 2.6329 2.6329 2.7353 2.7353 2.8215 2.8215 2.9200 2.9200 3.0440 3.0440 3.3441 3.3441 6.7463 6.7463 11.8864 11.8864 12.1228 12.1228 13.2571 13.2571 k = 0.1531 0.1531-0.0000 ( 7805 PWs) bands (ev): -16.3216 -16.3216 -16.0888 -16.0888 -16.0865 -16.0865 -12.7161 -12.7161 -1.6089 -1.6089 -0.5583 -0.5583 -0.4639 -0.4639 -0.3097 -0.3097 -0.2371 -0.2371 0.7420 0.7420 0.8528 0.8528 1.3077 1.3077 1.4314 1.4314 2.0520 2.0520 2.5739 2.5739 2.6374 2.6374 2.7306 2.7306 2.8082 2.8082 2.9102 2.9102 3.0399 3.0399 3.2880 3.2880 6.6468 6.6468 11.8550 11.8550 12.0568 12.0568 13.2605 13.2605 k = 0.1429 0.1429-0.0000 ( 7819 PWs) bands (ev): -16.3266 -16.3266 -16.0886 -16.0886 -16.0866 -16.0866 -12.7152 -12.7152 -1.6078 -1.6078 -0.5258 -0.5258 -0.4477 -0.4477 -0.3078 -0.3078 -0.2358 -0.2358 0.7802 0.7802 0.8996 0.8996 1.3197 1.3197 1.4369 1.4369 2.0404 2.0404 2.5443 2.5443 2.6500 2.6500 2.7264 2.7264 2.7955 2.7955 2.9013 2.9013 3.0357 3.0357 3.2393 3.2393 6.5503 6.5503 11.8234 11.8234 11.9942 11.9942 13.2638 13.2638 k = 0.1327 0.1327-0.0000 ( 7807 PWs) bands (ev): -16.3313 -16.3313 -16.0884 -16.0884 -16.0866 -16.0866 -12.7144 -12.7144 -1.6068 -1.6068 -0.4952 -0.4952 -0.4324 -0.4324 -0.3062 -0.3062 -0.2350 -0.2350 0.8190 0.8190 0.9481 0.9481 1.3308 1.3308 1.4430 1.4430 2.0271 2.0271 2.5066 2.5066 2.6635 2.6635 2.7227 2.7227 2.7836 2.7836 2.8938 2.8938 3.0314 3.0314 3.1988 3.1988 6.4575 6.4575 11.7920 11.7920 11.9351 11.9351 13.2670 13.2670 k = 0.1224 0.1224-0.0000 ( 7807 PWs) bands (ev): -16.3358 -16.3358 -16.0882 -16.0882 -16.0867 -16.0867 -12.7135 -12.7135 -1.6059 -1.6059 -0.4668 -0.4668 -0.4178 -0.4178 -0.3049 -0.3049 -0.2348 -0.2348 0.8583 0.8583 0.9981 0.9981 1.3413 1.3413 1.4495 1.4495 2.0120 2.0120 2.4620 2.4620 2.6756 2.6756 2.7195 2.7195 2.7730 2.7730 2.8883 2.8883 3.0274 3.0274 3.1667 3.1667 6.3686 6.3686 11.7611 11.7611 11.8796 11.8796 13.2700 13.2700 k = 0.1122 0.1122-0.0000 ( 7789 PWs) bands (ev): -16.3400 -16.3400 -16.0880 -16.0880 -16.0867 -16.0867 -12.7127 -12.7127 -1.6052 -1.6052 -0.4410 -0.4410 -0.4037 -0.4037 -0.3036 -0.3036 -0.2351 -0.2351 0.8981 0.8981 1.0492 1.0492 1.3511 1.3511 1.4565 1.4565 1.9951 1.9951 2.4110 2.4110 2.6849 2.6849 2.7166 2.7166 2.7638 2.7638 2.8850 2.8850 3.0241 3.0241 3.1423 3.1423 6.2842 6.2842 11.7311 11.7311 11.8280 11.8280 13.2727 13.2727 k = 0.1020 0.1020-0.0000 ( 7791 PWs) bands (ev): -16.3438 -16.3438 -16.0878 -16.0878 -16.0868 -16.0868 -12.7120 -12.7120 -1.6046 -1.6046 -0.4184 -0.4184 -0.3897 -0.3897 -0.3022 -0.3022 -0.2360 -0.2360 0.9384 0.9384 1.1011 1.1011 1.3602 1.3602 1.4641 1.4641 1.9764 1.9764 2.3546 2.3546 2.6910 2.6910 2.7138 2.7138 2.7560 2.7560 2.8841 2.8841 3.0224 3.0224 3.1244 3.1244 6.2047 6.2047 11.7024 11.7024 11.7804 11.7804 13.2749 13.2749 k = 0.0918 0.0918-0.0000 ( 7803 PWs) bands (ev): -16.3474 -16.3474 -16.0877 -16.0877 -16.0868 -16.0868 -12.7112 -12.7112 -1.6041 -1.6041 -0.3994 -0.3994 -0.3757 -0.3757 -0.3003 -0.3003 -0.2374 -0.2374 0.9788 0.9788 1.1536 1.1536 1.3688 1.3688 1.4726 1.4726 1.9558 1.9558 2.2938 2.2938 2.6941 2.6941 2.7110 2.7110 2.7493 2.7493 2.8849 2.8849 3.0231 3.0231 3.1117 3.1117 6.1306 6.1306 11.6753 11.6753 11.7369 11.7369 13.2768 13.2768 k = 0.0816 0.0816-0.0000 ( 7799 PWs) bands (ev): -16.3506 -16.3506 -16.0876 -16.0876 -16.0869 -16.0869 -12.7106 -12.7106 -1.6038 -1.6038 -0.3841 -0.3841 -0.3621 -0.3621 -0.2975 -0.2975 -0.2394 -0.2394 1.0189 1.0189 1.2065 1.2065 1.3767 1.3767 1.4822 1.4822 1.9336 1.9336 2.2296 2.2296 2.6952 2.6952 2.7079 2.7079 2.7434 2.7434 2.8865 2.8865 3.0269 3.0269 3.1027 3.1027 6.0623 6.0623 11.6501 11.6501 11.6977 11.6977 13.2784 13.2784 k = 0.0714 0.0714-0.0000 ( 7801 PWs) bands (ev): -16.3535 -16.3535 -16.0875 -16.0875 -16.0869 -16.0869 -12.7100 -12.7100 -1.6035 -1.6035 -0.3716 -0.3716 -0.3503 -0.3503 -0.2933 -0.2933 -0.2419 -0.2419 1.0578 1.0578 1.2596 1.2596 1.3839 1.3839 1.4932 1.4932 1.9097 1.9097 2.1632 2.1632 2.6952 2.6952 2.7047 2.7047 2.7380 2.7380 2.8879 2.8879 3.0334 3.0334 3.0963 3.0963 6.0005 6.0005 11.6272 11.6272 11.6629 11.6629 13.2795 13.2795 k = 0.0612 0.0612-0.0000 ( 7813 PWs) bands (ev): -16.3560 -16.3560 -16.0874 -16.0874 -16.0870 -16.0870 -12.7094 -12.7094 -1.6033 -1.6033 -0.3610 -0.3610 -0.3415 -0.3415 -0.2876 -0.2876 -0.2447 -0.2447 1.0947 1.0947 1.3130 1.3130 1.3904 1.3904 1.5059 1.5059 1.8845 1.8845 2.0955 2.0955 2.6945 2.6945 2.7016 2.7016 2.7332 2.7332 2.8888 2.8888 3.0422 3.0422 3.0918 3.0918 5.9456 5.9456 11.6068 11.6068 11.6325 11.6325 13.2804 13.2804 k = 0.0510 0.0510-0.0000 ( 7813 PWs) bands (ev): -16.3581 -16.3581 -16.0873 -16.0873 -16.0870 -16.0870 -12.7090 -12.7090 -1.6031 -1.6031 -0.3518 -0.3518 -0.3356 -0.3356 -0.2808 -0.2808 -0.2478 -0.2478 1.1283 1.1283 1.3665 1.3665 1.3961 1.3961 1.5208 1.5208 1.8584 1.8584 2.0275 2.0275 2.6937 2.6937 2.6986 2.6986 2.7290 2.7290 2.8891 2.8891 3.0520 3.0520 3.0886 3.0886 5.8981 5.8981 11.5891 11.5891 11.6066 11.6066 13.2810 13.2810 k = 0.0408 0.0408-0.0000 ( 7809 PWs) bands (ev): -16.3599 -16.3599 -16.0872 -16.0872 -16.0870 -16.0870 -12.7086 -12.7086 -1.6030 -1.6030 -0.3439 -0.3439 -0.3320 -0.3320 -0.2738 -0.2738 -0.2509 -0.2509 1.1574 1.1574 1.3998 1.3998 1.4212 1.4212 1.5377 1.5377 1.8320 1.8320 1.9602 1.9602 2.6928 2.6928 2.6960 2.6960 2.7255 2.7255 2.8890 2.8890 3.0617 3.0617 3.0863 3.0863 5.8585 5.8585 11.5743 11.5743 11.5854 11.5854 13.2815 13.2815 k = 0.0306 0.0306-0.0000 ( 7813 PWs) bands (ev): -16.3612 -16.3612 -16.0871 -16.0871 -16.0871 -16.0871 -12.7083 -12.7083 -1.6029 -1.6029 -0.3374 -0.3374 -0.3300 -0.3300 -0.2676 -0.2676 -0.2539 -0.2539 1.1811 1.1811 1.4038 1.4038 1.4747 1.4747 1.5559 1.5559 1.8064 1.8064 1.8949 1.8949 2.6919 2.6919 2.6938 2.6938 2.7228 2.7228 2.8887 2.8887 3.0704 3.0704 3.0847 3.0847 5.8272 5.8272 11.5626 11.5626 11.5688 11.5688 13.2817 13.2817 k = 0.0204 0.0204-0.0000 ( 7809 PWs) bands (ev): -16.3622 -16.3622 -16.0871 -16.0871 -16.0871 -16.0871 -12.7080 -12.7080 -1.6029 -1.6029 -0.3324 -0.3324 -0.3288 -0.3288 -0.2628 -0.2628 -0.2565 -0.2565 1.1984 1.1984 1.4063 1.4063 1.5268 1.5268 1.5737 1.5737 1.7835 1.7835 1.8339 1.8339 2.6913 2.6913 2.6922 2.6922 2.7209 2.7209 2.8883 2.8883 3.0772 3.0772 3.0837 3.0837 5.8045 5.8045 11.5542 11.5542 11.5569 11.5569 13.2819 13.2819 k = 0.0102 0.0102-0.0000 ( 7809 PWs) bands (ev): -16.3628 -16.3628 -16.0871 -16.0871 -16.0871 -16.0871 -12.7079 -12.7079 -1.6028 -1.6028 -0.3292 -0.3292 -0.3282 -0.3282 -0.2598 -0.2598 -0.2582 -0.2582 1.2089 1.2089 1.4079 1.4079 1.5720 1.5720 1.5876 1.5876 1.7667 1.7667 1.7832 1.7832 2.6909 2.6909 2.6911 2.6911 2.7197 2.7197 2.8880 2.8880 3.0815 3.0815 3.0831 3.0831 5.7909 5.7909 11.5491 11.5491 11.5498 11.5498 13.2820 13.2820 k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -16.3630 -16.3630 -16.0871 -16.0871 -16.0871 -16.0871 -12.7079 -12.7079 -1.6028 -1.6028 -0.3281 -0.3281 -0.3281 -0.3281 -0.2588 -0.2588 -0.2588 -0.2588 1.2124 1.2124 1.4084 1.4084 1.5931 1.5931 1.5931 1.5931 1.7602 1.7602 1.7602 1.7602 2.6908 2.6908 2.6908 2.6908 2.7194 2.7194 2.8879 2.8879 3.0829 3.0829 3.0829 3.0829 5.7863 5.7863 11.5474 11.5474 11.5474 11.5474 13.2820 13.2820 k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -16.3630 -16.3630 -16.0871 -16.0871 -16.0871 -16.0871 -12.7079 -12.7079 -1.6028 -1.6028 -0.3281 -0.3281 -0.3281 -0.3281 -0.2588 -0.2588 -0.2588 -0.2588 1.2124 1.2124 1.4084 1.4084 1.5931 1.5931 1.5931 1.5931 1.7602 1.7602 1.7602 1.7602 2.6908 2.6908 2.6908 2.6908 2.7194 2.7194 2.8879 2.8879 3.0829 3.0829 3.0829 3.0829 5.7863 5.7863 11.5474 11.5474 11.5474 11.5474 13.2820 13.2820 k = 0.0083 0.0083 0.0083 ( 7809 PWs) bands (ev): -16.3628 -16.3628 -16.0871 -16.0871 -16.0871 -16.0871 -12.7079 -12.7079 -1.6028 -1.6028 -0.3292 -0.3292 -0.3283 -0.3283 -0.2593 -0.2593 -0.2587 -0.2587 1.2089 1.2089 1.4079 1.4079 1.5742 1.5742 1.5850 1.5850 1.7703 1.7703 1.7800 1.7800 2.6910 2.6910 2.6911 2.6911 2.7197 2.7197 2.8880 2.8880 3.0814 3.0814 3.0832 3.0832 5.7909 5.7909 11.5494 11.5494 11.5495 11.5495 13.2820 13.2820 k = 0.0167 0.0167 0.0167 ( 7809 PWs) bands (ev): -16.3622 -16.3622 -16.0871 -16.0871 -16.0871 -16.0871 -12.7080 -12.7080 -1.6029 -1.6029 -0.3324 -0.3324 -0.3288 -0.3288 -0.2607 -0.2607 -0.2585 -0.2585 1.1986 1.1986 1.4063 1.4063 1.5323 1.5323 1.5646 1.5646 1.7963 1.7963 1.8246 1.8246 2.6916 2.6916 2.6920 2.6920 2.7209 2.7209 2.8883 2.8883 3.0770 3.0770 3.0839 3.0839 5.8045 5.8045 11.5554 11.5554 11.5557 11.5557 13.2819 13.2819 k = 0.0250 0.0250 0.0250 ( 7815 PWs) bands (ev): -16.3612 -16.3612 -16.0871 -16.0871 -16.0871 -16.0871 -12.7083 -12.7083 -1.6029 -1.6029 -0.3378 -0.3378 -0.3298 -0.3298 -0.2630 -0.2630 -0.2583 -0.2583 1.1822 1.1822 1.4037 1.4037 1.4826 1.4826 1.5379 1.5379 1.8316 1.8316 1.8786 1.8786 2.6926 2.6926 2.6934 2.6934 2.7227 2.7227 2.8885 2.8885 3.0701 3.0701 3.0852 3.0852 5.8271 5.8271 11.5654 11.5654 11.5661 11.5661 13.2817 13.2817 k = 0.0333 0.0333 0.0333 ( 7803 PWs) bands (ev): -16.3599 -16.3599 -16.0872 -16.0872 -16.0870 -16.0870 -12.7086 -12.7086 -1.6030 -1.6030 -0.3453 -0.3453 -0.3312 -0.3312 -0.2661 -0.2661 -0.2581 -0.2581 1.1607 1.1607 1.3999 1.3999 1.4307 1.4307 1.5081 1.5081 1.8723 1.8723 1.9365 1.9365 2.6941 2.6941 2.6953 2.6953 2.7252 2.7252 2.8884 2.8884 3.0615 3.0615 3.0871 3.0871 5.8583 5.8583 11.5794 11.5794 11.5805 11.5805 13.2813 13.2813 k = 0.0417 0.0417 0.0417 ( 7803 PWs) bands (ev): -16.3581 -16.3581 -16.0873 -16.0873 -16.0870 -16.0870 -12.7090 -12.7090 -1.6031 -1.6031 -0.3547 -0.3547 -0.3333 -0.3333 -0.2700 -0.2700 -0.2580 -0.2580 1.1350 1.1350 1.3786 1.3786 1.3947 1.3947 1.4765 1.4765 1.9163 1.9163 1.9963 1.9963 2.6962 2.6962 2.6977 2.6977 2.7283 2.7283 2.8875 2.8875 3.0524 3.0524 3.0896 3.0896 5.8977 5.8977 11.5972 11.5972 11.5990 11.5990 13.2806 13.2806 k = 0.0500 0.0500 0.0500 ( 7818 PWs) bands (ev): -16.3560 -16.3560 -16.0873 -16.0873 -16.0870 -16.0870 -12.7094 -12.7094 -1.6033 -1.6033 -0.3659 -0.3659 -0.3363 -0.3363 -0.2744 -0.2744 -0.2581 -0.2581 1.1062 1.1062 1.3270 1.3270 1.3876 1.3876 1.4437 1.4437 1.9623 1.9623 2.0568 2.0568 2.6989 2.6989 2.7005 2.7005 2.7318 2.7318 2.8851 2.8851 3.0443 3.0443 3.0928 3.0928 5.9449 5.9449 11.6188 11.6188 11.6214 11.6214 13.2796 13.2796 k = 0.0583 0.0583 0.0583 ( 7809 PWs) bands (ev): -16.3534 -16.3534 -16.0874 -16.0874 -16.0869 -16.0869 -12.7100 -12.7100 -1.6035 -1.6035 -0.3791 -0.3791 -0.3405 -0.3405 -0.2790 -0.2790 -0.2584 -0.2584 1.0750 1.0750 1.2764 1.2764 1.3760 1.3760 1.4122 1.4122 2.0093 2.0093 2.1175 2.1175 2.7025 2.7025 2.7038 2.7038 2.7359 2.7359 2.8803 2.8803 3.0388 3.0388 3.0968 3.0968 5.9992 5.9992 11.6442 11.6442 11.6476 11.6476 13.2781 13.2781 k = 0.0667 0.0667 0.0667 ( 7815 PWs) bands (ev): -16.3506 -16.3506 -16.0875 -16.0875 -16.0869 -16.0869 -12.7106 -12.7106 -1.6038 -1.6038 -0.3940 -0.3940 -0.3464 -0.3464 -0.2834 -0.2834 -0.2591 -0.2591 1.0423 1.0423 1.2272 1.2272 1.3525 1.3525 1.3895 1.3895 2.0569 2.0569 2.1777 2.1777 2.7071 2.7071 2.7074 2.7074 2.7402 2.7402 2.8724 2.8724 3.0375 3.0375 3.1019 3.1019 6.0602 6.0602 11.6732 11.6732 11.6777 11.6777 13.2762 13.2762 k = 0.0750 0.0750 0.0750 ( 7803 PWs) bands (ev): -16.3473 -16.3473 -16.0877 -16.0877 -16.0868 -16.0868 -12.7112 -12.7112 -1.6042 -1.6042 -0.4106 -0.4106 -0.3546 -0.3546 -0.2870 -0.2870 -0.2602 -0.2602 1.0086 1.0086 1.1794 1.1794 1.3162 1.3162 1.3760 1.3760 2.1042 2.1042 2.2369 2.2369 2.7113 2.7113 2.7132 2.7132 2.7448 2.7448 2.8617 2.8617 3.0414 3.0414 3.1081 3.1081 6.1272 6.1272 11.7057 11.7057 11.7113 11.7113 13.2737 13.2737 k = 0.0833 0.0833 0.0833 ( 7797 PWs) bands (ev): -16.3437 -16.3437 -16.0878 -16.0878 -16.0868 -16.0868 -12.7119 -12.7119 -1.6047 -1.6047 -0.4289 -0.4289 -0.3654 -0.3654 -0.2896 -0.2896 -0.2618 -0.2618 0.9743 0.9743 1.1333 1.1333 1.2743 1.2743 1.3647 1.3647 2.1507 2.1507 2.2943 2.2943 2.7154 2.7154 2.7210 2.7210 2.7495 2.7495 2.8490 2.8490 3.0506 3.0506 3.1156 3.1156 6.1999 6.1999 11.7415 11.7415 11.7485 11.7485 13.2709 13.2709 k = 0.0917 0.0917 0.0917 ( 7812 PWs) bands (ev): -16.3398 -16.3398 -16.0879 -16.0879 -16.0867 -16.0867 -12.7127 -12.7127 -1.6054 -1.6054 -0.4489 -0.4489 -0.3788 -0.3788 -0.2909 -0.2909 -0.2639 -0.2639 0.9397 0.9397 1.0890 1.0890 1.2290 1.2290 1.3533 1.3533 2.1958 2.1958 2.3491 2.3491 2.7197 2.7197 2.7312 2.7312 2.7541 2.7541 2.8360 2.8360 3.0649 3.0649 3.1248 3.1248 6.2776 6.2776 11.7805 11.7805 11.7890 11.7890 13.2677 13.2677 k = 0.1000 0.1000 0.1000 ( 7811 PWs) bands (ev): -16.3355 -16.3355 -16.0881 -16.0881 -16.0866 -16.0866 -12.7135 -12.7135 -1.6062 -1.6062 -0.4703 -0.4703 -0.3950 -0.3950 -0.2911 -0.2911 -0.2667 -0.2667 0.9050 0.9050 1.0465 1.0465 1.1811 1.1811 1.3410 1.3410 2.2390 2.2390 2.4001 2.4001 2.7238 2.7238 2.7444 2.7444 2.7581 2.7581 2.8247 2.8247 3.0838 3.0838 3.1360 3.1360 6.3598 6.3598 11.8225 11.8225 11.8326 11.8326 13.2644 13.2644 k = 0.1083 0.1083 0.1083 ( 7841 PWs) bands (ev): -16.3310 -16.3310 -16.0882 -16.0882 -16.0865 -16.0865 -12.7143 -12.7143 -1.6073 -1.6073 -0.4932 -0.4932 -0.4136 -0.4136 -0.2902 -0.2902 -0.2702 -0.2702 0.8703 0.8703 1.0059 1.0059 1.1309 1.1309 1.3276 1.3276 2.2796 2.2796 2.4462 2.4462 2.7274 2.7274 2.7607 2.7607 2.7615 2.7615 2.8178 2.8178 3.1069 3.1069 3.1496 3.1496 6.4461 6.4461 11.8673 11.8673 11.8793 11.8793 13.2612 13.2612 k = 0.1167 0.1167 0.1167 ( 7823 PWs) bands (ev): -16.3261 -16.3261 -16.0884 -16.0884 -16.0865 -16.0865 -12.7151 -12.7151 -1.6086 -1.6086 -0.5175 -0.5175 -0.4344 -0.4344 -0.2885 -0.2885 -0.2745 -0.2745 0.8357 0.8357 0.9674 0.9674 1.0787 1.0787 1.3130 1.3130 2.3171 2.3171 2.4864 2.4864 2.7294 2.7294 2.7617 2.7617 2.7828 2.7828 2.8175 2.8175 3.1341 3.1341 3.1661 3.1661 6.5360 6.5360 11.9146 11.9146 11.9287 11.9287 13.2586 13.2586 k = 0.1250 0.1250 0.1250 ( 7817 PWs) bands (ev): -16.3210 -16.3210 -16.0886 -16.0886 -16.0864 -16.0864 -12.7159 -12.7159 -1.6101 -1.6101 -0.5431 -0.5431 -0.4574 -0.4574 -0.2861 -0.2861 -0.2797 -0.2797 0.8012 0.8012 0.9310 0.9310 1.0245 1.0245 1.2971 1.2971 2.3513 2.3513 2.5201 2.5201 2.7290 2.7290 2.7628 2.7628 2.8083 2.8083 2.8237 2.8237 3.1652 3.1652 3.1861 3.1861 6.6291 6.6291 11.9643 11.9643 11.9807 11.9807 13.2567 13.2567 k = 0.1333 0.1333 0.1333 ( 7811 PWs) bands (ev): -16.3155 -16.3155 -16.0888 -16.0888 -16.0863 -16.0863 -12.7167 -12.7167 -1.6120 -1.6120 -0.5699 -0.5699 -0.4824 -0.4824 -0.2859 -0.2859 -0.2830 -0.2830 0.7667 0.7667 0.8967 0.8967 0.9688 0.9688 1.2799 1.2799 2.3820 2.3820 2.5474 2.5474 2.7264 2.7264 2.7657 2.7657 2.8353 2.8353 2.8372 2.8372 3.1999 3.1999 3.2104 3.2104 6.7251 6.7251 12.0160 12.0160 12.0349 12.0349 13.2559 13.2559 k = 0.1417 0.1417 0.1417 ( 7781 PWs) bands (ev): -16.3099 -16.3099 -16.0890 -16.0890 -16.0862 -16.0862 -12.7175 -12.7175 -1.6142 -1.6142 -0.5978 -0.5978 -0.5090 -0.5090 -0.2932 -0.2932 -0.2794 -0.2794 0.7324 0.7324 0.8647 0.8647 0.9117 0.9117 1.2614 1.2614 2.4094 2.4094 2.5693 2.5693 2.7230 2.7230 2.7704 2.7704 2.8507 2.8507 2.8678 2.8678 3.2382 3.2382 3.2396 3.2396 6.8235 6.8235 12.0693 12.0693 12.0912 12.0912 13.2565 13.2565 k = 0.1500 0.1500 0.1500 ( 7781 PWs) bands (ev): -16.3040 -16.3040 -16.0892 -16.0892 -16.0860 -16.0860 -12.7182 -12.7182 -1.6168 -1.6168 -0.6266 -0.6266 -0.5373 -0.5373 -0.3017 -0.3017 -0.2754 -0.2754 0.6981 0.6981 0.8348 0.8348 0.8533 0.8533 1.2416 1.2416 2.4338 2.4338 2.5869 2.5869 2.7201 2.7201 2.7763 2.7763 2.8693 2.8693 2.8984 2.8984 3.2742 3.2742 3.2800 3.2800 6.9241 6.9241 12.1238 12.1238 12.1490 12.1490 13.2586 13.2586 k = 0.1583 0.1583 0.1583 ( 7769 PWs) bands (ev): -16.2979 -16.2979 -16.0894 -16.0894 -16.0859 -16.0859 -12.7190 -12.7190 -1.6198 -1.6198 -0.6564 -0.6564 -0.5670 -0.5670 -0.3113 -0.3113 -0.2712 -0.2712 0.6639 0.6639 0.7941 0.7941 0.8073 0.8073 1.2208 1.2208 2.4561 2.4561 2.6015 2.6015 2.7183 2.7183 2.7830 2.7830 2.8904 2.8904 2.9276 2.9276 3.3144 3.3144 3.3250 3.3250 7.0264 7.0264 12.1789 12.1789 12.2082 12.2082 13.2624 13.2624 k = 0.1667 0.1667 0.1667 ( 7763 PWs) bands (ev): -16.2915 -16.2915 -16.0896 -16.0896 -16.0858 -16.0858 -12.7196 -12.7196 -1.6233 -1.6233 -0.6869 -0.6869 -0.5979 -0.5979 -0.3221 -0.3221 -0.2669 -0.2669 0.6297 0.6297 0.7341 0.7341 0.7819 0.7819 1.1991 1.1991 2.4769 2.4769 2.6140 2.6140 2.7178 2.7178 2.7901 2.7901 2.9133 2.9133 2.9546 2.9546 3.3600 3.3600 3.3730 3.3730 7.1303 7.1303 12.2340 12.2340 12.2680 12.2680 13.2676 13.2676 k = 0.1750 0.1750 0.1750 ( 7769 PWs) bands (ev): -16.2850 -16.2850 -16.0898 -16.0898 -16.0857 -16.0857 -12.7202 -12.7202 -1.6273 -1.6273 -0.7182 -0.7182 -0.6299 -0.6299 -0.3342 -0.3342 -0.2628 -0.2628 0.5955 0.5955 0.6738 0.6738 0.7588 0.7588 1.1766 1.1766 2.4971 2.4971 2.6253 2.6253 2.7185 2.7185 2.7977 2.7977 2.9376 2.9376 2.9790 2.9790 3.4105 3.4105 3.4237 3.4237 7.2353 7.2353 12.2881 12.2881 12.3280 12.3280 13.2742 13.2742 k = 0.1833 0.1833 0.1833 ( 7775 PWs) bands (ev): -16.2784 -16.2784 -16.0900 -16.0900 -16.0855 -16.0855 -12.7208 -12.7208 -1.6318 -1.6318 -0.7499 -0.7499 -0.6629 -0.6629 -0.3476 -0.3476 -0.2590 -0.2590 0.5607 0.5607 0.6140 0.6140 0.7379 0.7379 1.1538 1.1538 2.5173 2.5173 2.6358 2.6358 2.7204 2.7204 2.8056 2.8056 2.9628 2.9628 3.0011 3.0011 3.4651 3.4651 3.4770 3.4770 7.3414 7.3414 12.3400 12.3400 12.3873 12.3873 13.2815 13.2815 k = 0.1917 0.1917 0.1917 ( 7781 PWs) bands (ev): -16.2716 -16.2716 -16.0902 -16.0902 -16.0854 -16.0854 -12.7212 -12.7212 -1.6369 -1.6369 -0.7822 -0.7822 -0.6967 -0.6967 -0.3622 -0.3622 -0.2558 -0.2558 0.5232 0.5232 0.5572 0.5572 0.7191 0.7191 1.1309 1.1309 2.5381 2.5381 2.6460 2.6460 2.7233 2.7233 2.8138 2.8138 2.9885 2.9885 3.0211 3.0211 3.5231 3.5231 3.5325 3.5325 7.4481 7.4481 12.3883 12.3883 12.4450 12.4450 13.2892 13.2892 k = 0.2000 0.2000 0.2000 ( 7799 PWs) bands (ev): -16.2647 -16.2647 -16.0904 -16.0904 -16.0852 -16.0852 -12.7216 -12.7216 -1.6426 -1.6426 -0.8147 -0.8147 -0.7311 -0.7311 -0.3781 -0.3781 -0.2536 -0.2536 0.4755 0.4755 0.5114 0.5114 0.7024 0.7024 1.1082 1.1082 2.5597 2.5597 2.6561 2.6561 2.7272 2.7272 2.8222 2.8222 3.0145 3.0145 3.0394 3.0394 3.5837 3.5837 3.5899 3.5899 7.5552 7.5552 12.4309 12.4309 12.4998 12.4998 13.2967 13.2967 k = 0.2083 0.2083 0.2083 ( 7793 PWs) bands (ev): -16.2577 -16.2577 -16.0906 -16.0906 -16.0851 -16.0851 -12.7219 -12.7219 -1.6489 -1.6489 -0.8476 -0.8476 -0.7660 -0.7660 -0.3951 -0.3951 -0.2527 -0.2527 0.4179 0.4179 0.4769 0.4769 0.6876 0.6876 1.0859 1.0859 2.5825 2.5825 2.6664 2.6664 2.7321 2.7321 2.8308 2.8308 3.0405 3.0405 3.0565 3.0565 3.6463 3.6463 3.6488 3.6488 7.6626 7.6626 12.4654 12.4654 12.5500 12.5500 13.3044 13.3044 k = 0.2167 0.2167 0.2167 ( 7775 PWs) bands (ev): -16.2506 -16.2506 -16.0908 -16.0908 -16.0849 -16.0849 -12.7220 -12.7220 -1.6559 -1.6559 -0.8805 -0.8805 -0.8012 -0.8012 -0.4132 -0.4132 -0.2536 -0.2536 0.3573 0.3573 0.4472 0.4472 0.6747 0.6747 1.0643 1.0643 2.6064 2.6064 2.6769 2.6769 2.7380 2.7380 2.8396 2.8396 3.0664 3.0664 3.0725 3.0725 3.7092 3.7092 3.7102 3.7102 7.7700 7.7700 12.4890 12.4890 12.5936 12.5936 13.3141 13.3141 k = 0.2250 0.2250 0.2250 ( 7781 PWs) bands (ev): -16.2434 -16.2434 -16.0910 -16.0910 -16.0847 -16.0847 -12.7221 -12.7221 -1.6635 -1.6635 -0.9135 -0.9135 -0.8368 -0.8368 -0.4322 -0.4322 -0.2567 -0.2567 0.2960 0.2960 0.4208 0.4208 0.6635 0.6635 1.0436 1.0436 2.6314 2.6314 2.6879 2.6879 2.7448 2.7448 2.8485 2.8485 3.0877 3.0877 3.0921 3.0921 3.7706 3.7706 3.7752 3.7752 7.8771 7.8771 12.4992 12.4992 12.6280 12.6280 13.3285 13.3285 k = 0.2333 0.2333 0.2333 ( 7775 PWs) bands (ev): -16.2362 -16.2362 -16.0912 -16.0912 -16.0846 -16.0846 -12.7221 -12.7221 -1.6717 -1.6717 -0.9464 -0.9464 -0.8724 -0.8724 -0.4522 -0.4522 -0.2625 -0.2625 0.2347 0.2347 0.3977 0.3977 0.6540 0.6540 1.0239 1.0239 2.6572 2.6572 2.6994 2.6994 2.7529 2.7529 2.8576 2.8576 3.1024 3.1024 3.1174 3.1174 3.8328 3.8328 3.8408 3.8408 7.9837 7.9837 12.4943 12.4943 12.6508 12.6508 13.3507 13.3507 k = 0.2417 0.2417 0.2417 ( 7781 PWs) bands (ev): -16.2290 -16.2290 -16.0914 -16.0914 -16.0844 -16.0844 -12.7219 -12.7219 -1.6806 -1.6806 -0.9792 -0.9792 -0.9081 -0.9081 -0.4729 -0.4729 -0.2713 -0.2713 0.1737 0.1737 0.3782 0.3782 0.6459 0.6459 1.0055 1.0055 2.6836 2.6836 2.7113 2.7113 2.7623 2.7623 2.8668 2.8668 3.1166 3.1166 3.1424 3.1424 3.8956 3.8956 3.9067 3.9067 8.0898 8.0898 12.4743 12.4743 12.6598 12.6598 13.3821 13.3821 k = 0.2500 0.2500 0.2500 ( 7772 PWs) bands (ev): -16.2218 -16.2218 -16.0916 -16.0916 -16.0842 -16.0842 -12.7217 -12.7217 -1.6901 -1.6901 -1.0117 -1.0117 -0.9436 -0.9436 -0.4943 -0.4943 -0.2836 -0.2836 0.1132 0.1132 0.3627 0.3627 0.6391 0.6391 0.9883 0.9883 2.7096 2.7096 2.7239 2.7239 2.7738 2.7738 2.8760 2.8760 3.1304 3.1304 3.1669 3.1669 3.9587 3.9587 3.9726 3.9726 8.1950 8.1950 12.4403 12.4403 12.6541 12.6541 13.4220 13.4220 k = 0.2583 0.2583 0.2583 ( 7781 PWs) bands (ev): -16.2146 -16.2146 -16.0918 -16.0918 -16.0840 -16.0840 -12.7213 -12.7213 -1.7003 -1.7003 -1.0439 -1.0439 -0.9790 -0.9790 -0.5162 -0.5162 -0.2993 -0.2993 0.0533 0.0533 0.3515 0.3515 0.6336 0.6336 0.9724 0.9724 2.7340 2.7340 2.7369 2.7369 2.7885 2.7885 2.8854 2.8854 3.1440 3.1440 3.1910 3.1910 4.0221 4.0221 4.0384 4.0384 8.2993 8.2993 12.3947 12.3947 12.6341 12.6341 13.4673 13.4673 k = 0.2667 0.2667 0.2667 ( 7781 PWs) bands (ev): -16.2075 -16.2075 -16.0920 -16.0920 -16.0838 -16.0838 -12.7208 -12.7208 -1.7111 -1.7111 -1.0757 -1.0757 -1.0140 -1.0140 -0.5386 -0.5386 -0.3185 -0.3185 -0.0059 -0.0059 0.3445 0.3445 0.6292 0.6292 0.9578 0.9578 2.7505 2.7505 2.7552 2.7552 2.8076 2.8076 2.8947 2.8947 3.1573 3.1573 3.2146 3.2146 4.0854 4.0854 4.1038 4.1038 8.4024 8.4024 12.3397 12.3397 12.6013 12.6013 13.5108 13.5108 k = 0.2750 0.2750 0.2750 ( 7775 PWs) bands (ev): -16.2004 -16.2004 -16.0921 -16.0921 -16.0836 -16.0836 -12.7202 -12.7202 -1.7225 -1.7225 -1.1071 -1.1071 -1.0487 -1.0487 -0.5612 -0.5612 -0.3410 -0.3410 -0.0641 -0.0641 0.3417 0.3417 0.6258 0.6258 0.9446 0.9446 2.7645 2.7645 2.7727 2.7727 2.8316 2.8316 2.9042 2.9042 3.1705 3.1705 3.2378 3.2378 4.1486 4.1486 4.1687 4.1687 8.5042 8.5042 12.2776 12.2776 12.5579 12.5579 13.5388 13.5388 k = 0.2833 0.2833 0.2833 ( 7778 PWs) bands (ev): -16.1935 -16.1935 -16.0923 -16.0923 -16.0835 -16.0835 -12.7195 -12.7195 -1.7344 -1.7344 -1.1378 -1.1378 -1.0829 -1.0829 -0.5839 -0.5839 -0.3665 -0.3665 -0.1212 -0.1212 0.3428 0.3428 0.6232 0.6232 0.9327 0.9327 2.7790 2.7790 2.7876 2.7876 2.8590 2.8590 2.9139 2.9139 3.1835 3.1835 3.2603 3.2603 4.2114 4.2114 4.2328 4.2328 8.6047 8.6047 12.2101 12.2101 12.5062 12.5062 13.5378 13.5378 k = 0.2917 0.2917 0.2917 ( 7772 PWs) bands (ev): -16.1866 -16.1866 -16.0924 -16.0924 -16.0833 -16.0833 -12.7187 -12.7187 -1.7468 -1.7468 -1.1679 -1.1679 -1.1165 -1.1165 -0.6067 -0.6067 -0.3943 -0.3943 -0.1771 -0.1771 0.3474 0.3474 0.6213 0.6213 0.9220 0.9220 2.7939 2.7939 2.8012 2.8012 2.8877 2.8877 2.9241 2.9241 3.1963 3.1963 3.2824 3.2824 4.2737 4.2737 4.2962 4.2962 8.7036 8.7036 12.1387 12.1387 12.4483 12.4483 13.5081 13.5081 k = 0.3000 0.3000 0.3000 ( 7787 PWs) bands (ev): -16.1799 -16.1799 -16.0925 -16.0925 -16.0831 -16.0831 -12.7178 -12.7178 -1.7597 -1.7597 -1.1974 -1.1974 -1.1494 -1.1494 -0.6294 -0.6294 -0.4241 -0.4241 -0.2316 -0.2316 0.3551 0.3551 0.6201 0.6201 0.9126 0.9126 2.8092 2.8092 2.8143 2.8143 2.9150 2.9150 2.9369 2.9369 3.2090 3.2090 3.3038 3.3038 4.3353 4.3353 4.3585 4.3585 8.8009 8.8009 12.0647 12.0647 12.3857 12.3857 13.4557 13.4557 k = 0.3083 0.3083 0.3083 ( 7769 PWs) bands (ev): -16.1733 -16.1733 -16.0926 -16.0926 -16.0829 -16.0829 -12.7168 -12.7168 -1.7730 -1.7730 -1.2261 -1.2261 -1.1816 -1.1816 -0.6519 -0.6519 -0.4552 -0.4552 -0.2847 -0.2847 0.3655 0.3655 0.6194 0.6194 0.9042 0.9042 2.8246 2.8246 2.8272 2.8272 2.9336 2.9336 2.9586 2.9586 3.2215 3.2215 3.3247 3.3247 4.3961 4.3961 4.4197 4.4197 8.8966 8.8966 11.9889 11.9889 12.3200 12.3200 13.3857 13.3857 k = 0.3167 0.3167 0.3167 ( 7769 PWs) bands (ev): -16.1669 -16.1669 -16.0927 -16.0927 -16.0827 -16.0827 -12.7157 -12.7157 -1.7866 -1.7866 -1.2539 -1.2539 -1.2129 -1.2129 -0.6741 -0.6741 -0.4874 -0.4874 -0.3361 -0.3361 0.3779 0.3779 0.6192 0.6192 0.8970 0.8970 2.8401 2.8401 2.8403 2.8403 2.9450 2.9450 2.9876 2.9876 3.2339 3.2339 3.3450 3.3450 4.4560 4.4560 4.4796 4.4796 8.9905 8.9905 11.9121 11.9121 12.2521 12.2521 13.3019 13.3019 k = 0.3250 0.3250 0.3250 ( 7766 PWs) bands (ev): -16.1606 -16.1606 -16.0927 -16.0927 -16.0825 -16.0825 -12.7146 -12.7146 -1.8006 -1.8006 -1.2809 -1.2809 -1.2434 -1.2434 -0.6960 -0.6960 -0.5201 -0.5201 -0.3857 -0.3857 0.3921 0.3921 0.6193 0.6193 0.8908 0.8908 2.8531 2.8531 2.8560 2.8560 2.9544 2.9544 3.0182 3.0182 3.2461 3.2461 3.3646 3.3646 4.5147 4.5147 4.5382 4.5382 9.0828 9.0828 11.8350 11.8350 12.1830 12.1830 13.2073 13.2073 k = 0.3333 0.3333 0.3333 ( 7766 PWs) bands (ev): -16.1546 -16.1546 -16.0927 -16.0927 -16.0823 -16.0823 -12.7133 -12.7133 -1.8148 -1.8148 -1.3070 -1.3070 -1.2728 -1.2728 -0.7173 -0.7173 -0.5529 -0.5529 -0.4335 -0.4335 0.4076 0.4076 0.6198 0.6198 0.8855 0.8855 2.8662 2.8662 2.8718 2.8718 2.9632 2.9632 3.0489 3.0489 3.2581 3.2581 3.3837 3.3837 4.5722 4.5722 4.5952 4.5952 9.1732 9.1732 11.7581 11.7581 12.1135 12.1135 13.1045 13.1045 k = 0.3417 0.3417 0.3417 ( 7784 PWs) bands (ev): -16.1488 -16.1488 -16.0927 -16.0927 -16.0821 -16.0821 -12.7120 -12.7120 -1.8291 -1.8291 -1.3321 -1.3321 -1.3012 -1.3012 -0.7381 -0.7381 -0.5856 -0.5856 -0.4792 -0.4792 0.4240 0.4240 0.6205 0.6205 0.8811 0.8811 2.8792 2.8792 2.8874 2.8874 2.9716 2.9716 3.0793 3.0793 3.2699 3.2699 3.4020 3.4020 4.6283 4.6283 4.6506 4.6506 9.2620 9.2620 11.6819 11.6819 12.0441 12.0441 12.9958 12.9958 k = 0.3500 0.3500 0.3500 ( 7787 PWs) bands (ev): -16.1433 -16.1433 -16.0926 -16.0926 -16.0820 -16.0820 -12.7107 -12.7107 -1.8435 -1.8435 -1.3562 -1.3562 -1.3285 -1.3285 -0.7583 -0.7583 -0.6179 -0.6179 -0.5229 -0.5229 0.4411 0.4411 0.6214 0.6214 0.8776 0.8776 2.8922 2.8922 2.9029 2.9029 2.9797 2.9797 3.1091 3.1091 3.2815 3.2815 3.4196 3.4196 4.6828 4.6828 4.7043 4.7043 9.3490 9.3490 11.6068 11.6068 11.9754 11.9754 12.8829 12.8829 k = 0.3583 0.3583 0.3583 ( 7787 PWs) bands (ev): -16.1380 -16.1380 -16.0925 -16.0925 -16.0818 -16.0818 -12.7094 -12.7094 -1.8579 -1.8579 -1.3793 -1.3793 -1.3546 -1.3546 -0.7777 -0.7777 -0.6495 -0.6495 -0.5643 -0.5643 0.4586 0.4586 0.6225 0.6225 0.8748 0.8748 2.9051 2.9051 2.9181 2.9181 2.9874 2.9874 3.1381 3.1381 3.2929 3.2929 3.4366 3.4366 4.7356 4.7356 4.7560 4.7560 9.4344 9.4344 11.5333 11.5333 11.9078 11.9078 12.7673 12.7673 k = 0.3667 0.3667 0.3667 ( 7787 PWs) bands (ev): -16.1331 -16.1331 -16.0923 -16.0923 -16.0816 -16.0816 -12.7080 -12.7080 -1.8722 -1.8722 -1.4012 -1.4012 -1.3794 -1.3794 -0.7964 -0.7964 -0.6803 -0.6803 -0.6034 -0.6034 0.4761 0.4761 0.6237 0.6237 0.8728 0.8728 2.9178 2.9178 2.9329 2.9329 2.9949 2.9949 3.1662 3.1662 3.3040 3.3040 3.4528 3.4528 4.7866 4.7866 4.8058 4.8058 9.5182 9.5182 11.4617 11.4617 11.8419 11.8419 12.6502 12.6502 k = 0.3750 0.3750 0.3750 ( 7784 PWs) bands (ev): -16.1284 -16.1284 -16.0920 -16.0920 -16.0815 -16.0815 -12.7066 -12.7066 -1.8864 -1.8864 -1.4220 -1.4220 -1.4030 -1.4030 -0.8142 -0.8142 -0.7101 -0.7101 -0.6402 -0.6402 0.4935 0.4935 0.6249 0.6249 0.8714 0.8714 2.9303 2.9303 2.9472 2.9472 3.0020 3.0020 3.1933 3.1933 3.3148 3.3148 3.4683 3.4683 4.8355 4.8355 4.8533 4.8533 9.6005 9.6005 11.3922 11.3922 11.7780 11.7780 12.5327 12.5327 k = 0.3833 0.3833 0.3833 ( 7793 PWs) bands (ev): -16.1242 -16.1242 -16.0916 -16.0916 -16.0813 -16.0813 -12.7052 -12.7052 -1.9002 -1.9002 -1.4416 -1.4416 -1.4252 -1.4252 -0.8311 -0.8311 -0.7387 -0.7387 -0.6745 -0.6745 0.5105 0.5105 0.6262 0.6262 0.8706 0.8706 2.9423 2.9423 2.9610 2.9610 3.0088 3.0088 3.2191 3.2191 3.3252 3.3252 3.4829 3.4829 4.8823 4.8823 4.8986 4.8986 9.6814 9.6814 11.3254 11.3254 11.7165 11.7165 12.4156 12.4156 k = 0.3917 0.3917 0.3917 ( 7787 PWs) bands (ev): -16.1203 -16.1203 -16.0912 -16.0912 -16.0812 -16.0812 -12.7039 -12.7039 -1.9137 -1.9137 -1.4600 -1.4600 -1.4460 -1.4460 -0.8470 -0.8470 -0.7660 -0.7660 -0.7063 -0.7063 0.5269 0.5269 0.6275 0.6275 0.8704 0.8704 2.9539 2.9539 2.9741 2.9741 3.0153 3.0153 3.2437 3.2437 3.3353 3.3353 3.4968 3.4968 4.9267 4.9267 4.9415 4.9415 9.7611 9.7611 11.2613 11.2613 11.6576 11.6576 12.2997 12.2997 k = 0.4000 0.4000 0.4000 ( 7787 PWs) bands (ev): -16.1168 -16.1168 -16.0905 -16.0905 -16.0810 -16.0810 -12.7026 -12.7026 -1.9267 -1.9267 -1.4772 -1.4772 -1.4653 -1.4653 -0.8620 -0.8620 -0.7918 -0.7918 -0.7356 -0.7356 0.5425 0.5425 0.6288 0.6288 0.8707 0.8707 2.9650 2.9650 2.9866 2.9866 3.0215 3.0215 3.2668 3.2668 3.3449 3.3449 3.5099 3.5099 4.9687 4.9687 4.9819 4.9819 9.8395 9.8395 11.2003 11.2003 11.6018 11.6018 12.1855 12.1855 k = 0.4083 0.4083 0.4083 ( 7775 PWs) bands (ev): -16.1138 -16.1138 -16.0898 -16.0898 -16.0809 -16.0809 -12.7013 -12.7013 -1.9392 -1.9392 -1.4931 -1.4931 -1.4832 -1.4832 -0.8759 -0.8759 -0.8161 -0.8161 -0.7625 -0.7625 0.5573 0.5573 0.6300 0.6300 0.8714 0.8714 2.9755 2.9755 2.9982 2.9982 3.0273 3.0273 3.2884 3.2884 3.3540 3.3540 3.5221 3.5221 5.0080 5.0080 5.0195 5.0195 9.9168 9.9168 11.1426 11.1426 11.5493 11.5493 12.0738 12.0738 k = 0.4167 0.4167 0.4167 ( 7772 PWs) bands (ev): -16.1112 -16.1112 -16.0888 -16.0888 -16.0808 -16.0808 -12.7001 -12.7001 -1.9509 -1.9509 -1.5077 -1.5077 -1.4996 -1.4996 -0.8887 -0.8887 -0.8387 -0.8387 -0.7868 -0.7868 0.5709 0.5709 0.6312 0.6312 0.8725 0.8725 2.9852 2.9852 3.0090 3.0090 3.0328 3.0328 3.3085 3.3085 3.3626 3.3626 3.5334 3.5334 5.0446 5.0446 5.0544 5.0544 9.9931 9.9931 11.0884 11.0884 11.5004 11.5004 11.9649 11.9649 k = 0.4250 0.4250 0.4250 ( 7778 PWs) bands (ev): -16.1091 -16.1091 -16.0878 -16.0878 -16.0806 -16.0806 -12.6990 -12.6990 -1.9620 -1.9620 -1.5210 -1.5210 -1.5145 -1.5145 -0.9004 -0.9004 -0.8595 -0.8595 -0.8087 -0.8087 0.5835 0.5835 0.6323 0.6323 0.8739 0.8739 2.9941 2.9941 3.0190 3.0190 3.0379 3.0379 3.3268 3.3268 3.3706 3.3706 3.5438 3.5438 5.0782 5.0782 5.0864 5.0864 10.0685 10.0685 11.0377 11.0377 11.4553 11.4553 11.8595 11.8595 k = 0.4333 0.4333 0.4333 ( 7778 PWs) bands (ev): -16.1074 -16.1074 -16.0866 -16.0866 -16.0805 -16.0805 -12.6979 -12.6979 -1.9721 -1.9721 -1.5329 -1.5329 -1.5279 -1.5279 -0.9109 -0.9109 -0.8783 -0.8783 -0.8282 -0.8282 0.5948 0.5948 0.6333 0.6333 0.8755 0.8755 3.0022 3.0022 3.0280 3.0280 3.0426 3.0426 3.3434 3.3434 3.3780 3.3780 3.5532 3.5532 5.1087 5.1087 5.1154 5.1154 10.1430 10.1430 10.9906 10.9906 11.4142 11.4142 11.7581 11.7581 k = 0.4417 0.4417 0.4417 ( 7778 PWs) bands (ev): -16.1061 -16.1061 -16.0854 -16.0854 -16.0805 -16.0805 -12.6970 -12.6970 -1.9813 -1.9813 -1.5435 -1.5435 -1.5397 -1.5397 -0.9203 -0.9203 -0.8952 -0.8952 -0.8454 -0.8454 0.6048 0.6048 0.6342 0.6342 0.8772 0.8772 3.0094 3.0094 3.0360 3.0360 3.0469 3.0469 3.3582 3.3582 3.3846 3.3846 3.5617 3.5617 5.1360 5.1360 5.1413 5.1413 10.2166 10.2166 10.9470 10.9470 11.3775 11.3775 11.6614 11.6614 k = 0.4500 0.4500 0.4500 ( 7772 PWs) bands (ev): -16.1051 -16.1051 -16.0842 -16.0842 -16.0804 -16.0804 -12.6961 -12.6961 -1.9894 -1.9894 -1.5527 -1.5527 -1.5499 -1.5499 -0.9285 -0.9285 -0.9099 -0.9099 -0.8601 -0.8601 0.6135 0.6135 0.6350 0.6350 0.8789 0.8789 3.0156 3.0156 3.0430 3.0430 3.0508 3.0508 3.3711 3.3711 3.3905 3.3905 3.5691 3.5691 5.1599 5.1599 5.1639 5.1639 10.2891 10.2891 10.9067 10.9067 11.3453 11.3453 11.5704 11.5704 k = 0.4583 0.4583 0.4583 ( 7754 PWs) bands (ev): -16.1043 -16.1043 -16.0830 -16.0830 -16.0803 -16.0803 -12.6954 -12.6954 -1.9964 -1.9964 -1.5605 -1.5605 -1.5586 -1.5586 -0.9354 -0.9354 -0.9225 -0.9225 -0.8726 -0.8726 0.6208 0.6208 0.6357 0.6357 0.8806 0.8806 3.0209 3.0209 3.0489 3.0489 3.0542 3.0542 3.3821 3.3821 3.3955 3.3955 3.5754 3.5754 5.1804 5.1804 5.1832 5.1832 10.3602 10.3602 10.8690 10.8690 11.3177 11.3177 11.4863 11.4863 k = 0.4667 0.4667 0.4667 ( 7742 PWs) bands (ev): -16.1038 -16.1038 -16.0820 -16.0820 -16.0803 -16.0803 -12.6948 -12.6948 -2.0023 -2.0023 -1.5669 -1.5669 -1.5657 -1.5657 -0.9411 -0.9411 -0.9328 -0.9328 -0.8828 -0.8828 0.6268 0.6268 0.6363 0.6363 0.8821 0.8821 3.0251 3.0251 3.0538 3.0538 3.0571 3.0571 3.3912 3.3912 3.3997 3.3997 3.5807 3.5807 5.1973 5.1973 5.1992 5.1992 10.4296 10.4296 10.8331 10.8331 11.2949 11.2949 11.4110 11.4110 k = 0.4750 0.4750 0.4750 ( 7742 PWs) bands (ev): -16.1034 -16.1034 -16.0812 -16.0812 -16.0802 -16.0802 -12.6943 -12.6943 -2.0069 -2.0069 -1.5719 -1.5719 -1.5712 -1.5712 -0.9456 -0.9456 -0.9409 -0.9409 -0.8907 -0.8907 0.6314 0.6314 0.6368 0.6368 0.8834 0.8834 3.0284 3.0284 3.0577 3.0577 3.0595 3.0595 3.3983 3.3983 3.4030 3.4030 3.5848 3.5848 5.2106 5.2106 5.2116 5.2116 10.4966 10.4966 10.7974 10.7974 11.2770 11.2770 11.3467 11.3467 k = 0.4833 0.4833 0.4833 ( 7760 PWs) bands (ev): -16.1031 -16.1031 -16.0806 -16.0806 -16.0802 -16.0802 -12.6940 -12.6940 -2.0102 -2.0102 -1.5755 -1.5755 -1.5752 -1.5752 -0.9488 -0.9488 -0.9467 -0.9467 -0.8963 -0.8963 0.6347 0.6347 0.6371 0.6371 0.8844 0.8844 3.0307 3.0307 3.0604 3.0604 3.0612 3.0612 3.4033 3.4033 3.4054 3.4054 3.5878 3.5878 5.2201 5.2201 5.2205 5.2205 10.5601 10.5601 10.7601 10.7601 11.2642 11.2642 11.2969 11.2969 k = 0.4917 0.4917 0.4917 ( 7784 PWs) bands (ev): -16.1030 -16.1030 -16.0803 -16.0803 -16.0802 -16.0802 -12.6938 -12.6938 -2.0122 -2.0122 -1.5776 -1.5776 -1.5775 -1.5775 -0.9507 -0.9507 -0.9502 -0.9502 -0.8997 -0.8997 0.6367 0.6367 0.6373 0.6373 0.8850 0.8850 3.0321 3.0321 3.0621 3.0621 3.0622 3.0622 3.4063 3.4064 3.4069 3.4069 3.5896 3.5896 5.2258 5.2258 5.2259 5.2259 10.6189 10.6189 10.7189 10.7189 11.2565 11.2565 11.2649 11.2649 k = 0.5000 0.5000 0.5000 ( 7784 PWs) bands (ev): -16.1029 -16.1029 -16.0801 -16.0801 -16.0801 -16.0801 -12.6937 -12.6937 -2.0129 -2.0129 -1.5783 -1.5783 -1.5783 -1.5783 -0.9513 -0.9513 -0.9513 -0.9513 -0.9009 -0.9009 0.6374 0.6374 0.6374 0.6374 0.8852 0.8852 3.0326 3.0326 3.0626 3.0626 3.0626 3.0626 3.4074 3.4074 3.4074 3.4074 3.5902 3.5902 5.2277 5.2277 5.2277 5.2277 10.6706 10.6706 10.6734 10.6734 11.2539 11.2539 11.2539 11.2539 k = 0.5000 0.5000 0.5000 ( 7784 PWs) bands (ev): -16.1029 -16.1029 -16.0801 -16.0801 -16.0801 -16.0801 -12.6937 -12.6937 -2.0129 -2.0129 -1.5783 -1.5783 -1.5783 -1.5783 -0.9513 -0.9513 -0.9513 -0.9513 -0.9009 -0.9009 0.6374 0.6374 0.6374 0.6374 0.8852 0.8852 3.0326 3.0326 3.0626 3.0626 3.0626 3.0626 3.4074 3.4074 3.4074 3.4074 3.5902 3.5902 5.2277 5.2277 5.2277 5.2277 10.6706 10.6706 10.6734 10.6734 11.2539 11.2539 11.2539 11.2539 k = 0.4898 0.5000 0.4898 ( 7784 PWs) bands (ev): -16.1030 -16.1030 -16.0803 -16.0803 -16.0802 -16.0802 -12.6938 -12.6938 -2.0122 -2.0122 -1.5778 -1.5778 -1.5774 -1.5774 -0.9507 -0.9507 -0.9502 -0.9502 -0.8997 -0.8997 0.6367 0.6367 0.6372 0.6372 0.8850 0.8850 3.0321 3.0321 3.0620 3.0620 3.0623 3.0623 3.4064 3.4064 3.4068 3.4068 3.5896 3.5896 5.2249 5.2249 5.2268 5.2268 10.6189 10.6189 10.7188 10.7188 11.2565 11.2565 11.2649 11.2649 k = 0.4796 0.5000 0.4796 ( 7760 PWs) bands (ev): -16.1031 -16.1031 -16.0806 -16.0806 -16.0802 -16.0802 -12.6940 -12.6940 -2.0102 -2.0102 -1.5762 -1.5762 -1.5745 -1.5745 -0.9487 -0.9487 -0.9468 -0.9468 -0.8963 -0.8963 0.6349 0.6349 0.6369 0.6369 0.8844 0.8844 3.0307 3.0307 3.0603 3.0603 3.0613 3.0613 3.4034 3.4034 3.4053 3.4053 3.5878 3.5878 5.2166 5.2166 5.2240 5.2240 10.5602 10.5602 10.7600 10.7600 11.2645 11.2645 11.2966 11.2966 k = 0.4694 0.5000 0.4694 ( 7750 PWs) bands (ev): -16.1034 -16.1034 -16.0812 -16.0812 -16.0802 -16.0802 -12.6943 -12.6943 -2.0069 -2.0069 -1.5735 -1.5735 -1.5697 -1.5697 -0.9455 -0.9455 -0.9412 -0.9412 -0.8905 -0.8905 0.6318 0.6318 0.6364 0.6364 0.8834 0.8834 3.0283 3.0283 3.0574 3.0574 3.0598 3.0598 3.3986 3.3986 3.4027 3.4027 3.5848 3.5848 5.2029 5.2029 5.2193 5.2193 10.4968 10.4968 10.7974 10.7974 11.2776 11.2776 11.3460 11.3460 k = 0.4592 0.5000 0.4592 ( 7738 PWs) bands (ev): -16.1038 -16.1038 -16.0820 -16.0820 -16.0803 -16.0803 -12.6948 -12.6948 -2.0023 -2.0023 -1.5698 -1.5698 -1.5630 -1.5630 -0.9412 -0.9412 -0.9333 -0.9333 -0.8821 -0.8821 0.6274 0.6274 0.6356 0.6356 0.8821 0.8821 3.0250 3.0250 3.0534 3.0534 3.0578 3.0578 3.3918 3.3918 3.3991 3.3991 3.5807 3.5807 5.1837 5.1837 5.2128 5.2128 10.4303 10.4303 10.8331 10.8331 11.2958 11.2958 11.4095 11.4095 k = 0.4490 0.5000 0.4490 ( 7754 PWs) bands (ev): -16.1043 -16.1043 -16.0830 -16.0830 -16.0803 -16.0803 -12.6954 -12.6954 -1.9964 -1.9964 -1.5651 -1.5651 -1.5543 -1.5543 -0.9360 -0.9360 -0.9233 -0.9233 -0.8709 -0.8709 0.6218 0.6218 0.6347 0.6347 0.8805 0.8805 3.0205 3.0205 3.0484 3.0484 3.0552 3.0552 3.3831 3.3831 3.3945 3.3945 3.5755 3.5755 5.1593 5.1593 5.2043 5.2043 10.3617 10.3617 10.8690 10.8690 11.3191 11.3191 11.4839 11.4839 k = 0.4388 0.5000 0.4388 ( 7762 PWs) bands (ev): -16.1051 -16.1051 -16.0842 -16.0842 -16.0804 -16.0804 -12.6961 -12.6961 -1.9894 -1.9894 -1.5594 -1.5594 -1.5439 -1.5439 -0.9298 -0.9298 -0.9112 -0.9112 -0.8570 -0.8570 0.6149 0.6149 0.6335 0.6335 0.8787 0.8787 3.0150 3.0150 3.0425 3.0425 3.0523 3.0523 3.3726 3.3726 3.3890 3.3890 3.5691 3.5691 5.1297 5.1297 5.1940 5.1940 10.2918 10.2918 10.9065 10.9065 11.3471 11.3471 11.5669 11.5669 k = 0.4286 0.5000 0.4286 ( 7766 PWs) bands (ev): -16.1060 -16.1060 -16.0854 -16.0854 -16.0805 -16.0805 -12.6970 -12.6970 -1.9812 -1.9812 -1.5529 -1.5529 -1.5315 -1.5315 -0.9228 -0.9228 -0.8970 -0.8970 -0.8401 -0.8401 0.6067 0.6067 0.6321 0.6321 0.8768 0.8768 3.0082 3.0082 3.0359 3.0359 3.0489 3.0489 3.3604 3.3604 3.3824 3.3824 3.5617 3.5617 5.0952 5.0952 5.1817 5.1817 10.2213 10.2213 10.9467 10.9467 11.3797 11.3797 11.6566 11.6566 k = 0.4184 0.5000 0.4184 ( 7782 PWs) bands (ev): -16.1073 -16.1073 -16.0866 -16.0866 -16.0806 -16.0806 -12.6980 -12.6980 -1.9720 -1.9720 -1.5456 -1.5456 -1.5173 -1.5173 -0.9148 -0.9148 -0.8807 -0.8807 -0.8203 -0.8203 0.5972 0.5972 0.6305 0.6305 0.8749 0.8749 3.0002 3.0002 3.0286 3.0286 3.0451 3.0451 3.3464 3.3464 3.3748 3.3748 3.5534 3.5534 5.0560 5.0560 5.1675 5.1675 10.1505 10.1505 10.9898 10.9898 11.4168 11.4168 11.7519 11.7519 k = 0.4082 0.5000 0.4082 ( 7782 PWs) bands (ev): -16.1088 -16.1088 -16.0878 -16.0878 -16.0807 -16.0807 -12.6990 -12.6990 -1.9618 -1.9618 -1.5375 -1.5375 -1.5014 -1.5014 -0.9060 -0.9060 -0.8624 -0.8624 -0.7976 -0.7976 0.5864 0.5864 0.6286 0.6286 0.8730 0.8730 2.9909 2.9909 3.0208 3.0208 3.0409 3.0409 3.3308 3.3308 3.3663 3.3663 3.5441 3.5441 5.0123 5.0123 5.1514 5.1514 10.0799 10.0799 11.0361 11.0361 11.4579 11.4579 11.8520 11.8520 k = 0.3980 0.5000 0.3980 ( 7778 PWs) bands (ev): -16.1108 -16.1108 -16.0890 -16.0890 -16.0808 -16.0808 -12.7001 -12.7001 -1.9507 -1.9507 -1.5288 -1.5288 -1.4836 -1.4836 -0.8962 -0.8962 -0.8420 -0.8420 -0.7721 -0.7721 0.5743 0.5743 0.6266 0.6266 0.8714 0.8714 2.9803 2.9803 3.0128 3.0128 3.0363 3.0363 3.3137 3.3137 3.3569 3.3569 3.5339 3.5339 4.9642 4.9642 5.1332 5.1332 10.0096 10.0096 11.0857 11.0857 11.5027 11.5027 11.9565 11.9565 k = 0.3878 0.5000 0.3878 ( 7778 PWs) bands (ev): -16.1131 -16.1131 -16.0900 -16.0900 -16.0810 -16.0810 -12.7014 -12.7014 -1.9388 -1.9388 -1.5195 -1.5195 -1.4641 -1.4641 -0.8853 -0.8853 -0.8197 -0.8197 -0.7437 -0.7437 0.5609 0.5609 0.6244 0.6244 0.8701 0.8701 2.9684 2.9684 3.0046 3.0046 3.0312 3.0312 3.2952 3.2952 3.3466 3.3466 3.5229 3.5229 4.9122 4.9122 5.1131 5.1131 9.9398 9.9398 11.1384 11.1384 11.5511 11.5511 12.0648 12.0648 k = 0.3776 0.5000 0.3776 ( 7800 PWs) bands (ev): -16.1159 -16.1159 -16.0909 -16.0909 -16.0812 -16.0812 -12.7027 -12.7027 -1.9263 -1.9263 -1.5097 -1.5097 -1.4430 -1.4430 -0.8734 -0.8734 -0.7954 -0.7954 -0.7126 -0.7126 0.5462 0.5462 0.6221 0.6221 0.8692 0.8692 2.9552 2.9552 2.9964 2.9964 3.0256 3.0256 3.2752 3.2752 3.3353 3.3353 3.5112 3.5112 4.8563 4.8563 5.0909 5.0909 9.8705 9.8705 11.1940 11.1940 11.6025 11.6025 12.1769 12.1769 k = 0.3673 0.5000 0.3673 ( 7794 PWs) bands (ev): -16.1190 -16.1190 -16.0917 -16.0917 -16.0813 -16.0813 -12.7040 -12.7040 -1.9132 -1.9132 -1.4995 -1.4995 -1.4202 -1.4202 -0.8603 -0.8603 -0.7691 -0.7691 -0.6789 -0.6789 0.5304 0.5304 0.6197 0.6197 0.8688 0.8688 2.9407 2.9407 2.9884 2.9884 3.0194 3.0194 3.2540 3.2540 3.3232 3.3232 3.4988 3.4988 4.7969 4.7969 5.0667 5.0667 9.8020 9.8020 11.2522 11.2522 11.6565 11.6565 12.2924 12.2924 k = 0.3571 0.5000 0.3571 ( 7798 PWs) bands (ev): -16.1224 -16.1224 -16.0923 -16.0923 -16.0815 -16.0815 -12.7054 -12.7054 -1.8996 -1.8996 -1.4890 -1.4890 -1.3959 -1.3959 -0.8461 -0.8461 -0.7410 -0.7410 -0.6426 -0.6426 0.5135 0.5135 0.6172 0.6172 0.8690 0.8690 2.9252 2.9252 2.9805 2.9805 3.0127 3.0127 3.2316 3.2316 3.3102 3.3102 3.4859 3.4859 4.7342 4.7342 5.0404 5.0404 9.7342 9.7342 11.3127 11.3127 11.7128 11.7128 12.4112 12.4112 k = 0.3469 0.5000 0.3469 ( 7794 PWs) bands (ev): -16.1262 -16.1262 -16.0929 -16.0929 -16.0817 -16.0817 -12.7068 -12.7068 -1.8857 -1.8857 -1.4782 -1.4782 -1.3700 -1.3700 -0.8307 -0.8307 -0.7111 -0.7111 -0.6039 -0.6039 0.4957 0.4957 0.6147 0.6147 0.8699 0.8699 2.9085 2.9085 2.9729 2.9729 3.0053 3.0053 3.2082 3.2082 3.2964 3.2964 3.4726 3.4726 4.6686 4.6686 5.0119 5.0119 9.6672 9.6672 11.3752 11.3752 11.7708 11.7708 12.5333 12.5333 k = 0.3367 0.5000 0.3367 ( 7794 PWs) bands (ev): -16.1303 -16.1303 -16.0933 -16.0933 -16.0819 -16.0819 -12.7082 -12.7082 -1.8716 -1.8716 -1.4673 -1.4673 -1.3427 -1.3427 -0.8141 -0.8141 -0.6795 -0.6795 -0.5628 -0.5628 0.4770 0.4770 0.6123 0.6123 0.8715 0.8715 2.8909 2.8909 2.9656 2.9656 2.9972 2.9972 3.1838 3.1838 3.2818 3.2818 3.4590 3.4590 4.6002 4.6002 4.9814 4.9814 9.6012 9.6012 11.4391 11.4391 11.8301 11.8301 12.6584 12.6584 k = 0.3265 0.5000 0.3265 ( 7800 PWs) bands (ev): -16.1346 -16.1346 -16.0937 -16.0937 -16.0821 -16.0821 -12.7097 -12.7097 -1.8573 -1.8573 -1.4563 -1.4563 -1.3141 -1.3141 -0.7962 -0.7962 -0.6463 -0.6463 -0.5195 -0.5195 0.4577 0.4577 0.6101 0.6101 0.8740 0.8740 2.8722 2.8722 2.9587 2.9587 2.9884 2.9884 3.1585 3.1585 3.2663 3.2663 3.4452 3.4452 4.5293 4.5293 4.9487 4.9487 9.5361 9.5361 11.5040 11.5040 11.8901 11.8901 12.7864 12.7864 k = 0.3163 0.5000 0.3163 ( 7800 PWs) bands (ev): -16.1391 -16.1391 -16.0941 -16.0941 -16.0823 -16.0823 -12.7111 -12.7111 -1.8432 -1.8432 -1.4453 -1.4453 -1.2841 -1.2841 -0.7772 -0.7772 -0.6116 -0.6116 -0.4742 -0.4742 0.4381 0.4381 0.6080 0.6080 0.8774 0.8774 2.8527 2.8527 2.9520 2.9520 2.9789 2.9789 3.1326 3.1326 3.2500 3.2500 3.4313 3.4313 4.4562 4.4562 4.9138 4.9138 9.4720 9.4720 11.5694 11.5694 11.9502 11.9502 12.9173 12.9173 k = 0.3061 0.5000 0.3061 ( 7806 PWs) bands (ev): -16.1438 -16.1438 -16.0945 -16.0945 -16.0825 -16.0825 -12.7125 -12.7125 -1.8291 -1.8291 -1.4342 -1.4342 -1.2529 -1.2529 -0.7570 -0.7570 -0.5757 -0.5757 -0.4270 -0.4270 0.4185 0.4185 0.6064 0.6064 0.8817 0.8817 2.8323 2.8323 2.9456 2.9456 2.9685 2.9685 3.1062 3.1062 3.2330 3.2330 3.4175 3.4175 4.3811 4.3811 4.8767 4.8767 9.4091 9.4091 11.6346 11.6346 12.0101 12.0101 13.0507 13.0507 k = 0.2959 0.5000 0.2959 ( 7802 PWs) bands (ev): -16.1486 -16.1486 -16.0948 -16.0948 -16.0828 -16.0828 -12.7139 -12.7139 -1.8154 -1.8154 -1.4232 -1.4232 -1.2206 -1.2206 -0.7357 -0.7357 -0.5387 -0.5387 -0.3781 -0.3781 0.3993 0.3993 0.6052 0.6052 0.8870 0.8870 2.8110 2.8110 2.9391 2.9391 2.9574 2.9574 3.0796 3.0796 3.2153 3.2153 3.4040 3.4040 4.3044 4.3044 4.8374 4.8374 9.3474 9.3474 11.6987 11.6987 12.0693 12.0693 13.1866 13.1866 k = 0.2857 0.5000 0.2857 ( 7806 PWs) bands (ev): -16.1536 -16.1536 -16.0951 -16.0951 -16.0830 -16.0830 -12.7153 -12.7153 -1.8020 -1.8020 -1.4122 -1.4122 -1.1873 -1.1873 -0.7133 -0.7133 -0.5010 -0.5010 -0.3278 -0.3278 0.3809 0.3809 0.6045 0.6045 0.8932 0.8932 2.7889 2.7889 2.9323 2.9323 2.9455 2.9455 3.0531 3.0531 3.1970 3.1970 3.3907 3.3907 4.2262 4.2262 4.7959 4.7959 9.2869 9.2869 11.7609 11.7609 12.1275 12.1275 13.3246 13.3246 k = 0.2755 0.5000 0.2755 ( 7792 PWs) bands (ev): -16.1587 -16.1587 -16.0955 -16.0955 -16.0832 -16.0832 -12.7166 -12.7166 -1.7891 -1.7891 -1.4012 -1.4012 -1.1530 -1.1530 -0.6900 -0.6900 -0.4628 -0.4628 -0.2764 -0.2764 0.3641 0.3641 0.6045 0.6045 0.9005 0.9005 2.7659 2.7659 2.9245 2.9245 2.9329 2.9329 3.0274 3.0274 3.1782 3.1782 3.3779 3.3779 4.1469 4.1469 4.7522 4.7522 9.2278 9.2278 11.8198 11.8198 12.1846 12.1846 13.4643 13.4643 k = 0.2653 0.5000 0.2653 ( 7804 PWs) bands (ev): -16.1638 -16.1638 -16.0958 -16.0958 -16.0834 -16.0834 -12.7179 -12.7179 -1.7767 -1.7767 -1.3904 -1.3904 -1.1180 -1.1180 -0.6658 -0.6658 -0.4246 -0.4246 -0.2244 -0.2244 0.3495 0.3495 0.6053 0.6053 0.9089 0.9089 2.7421 2.7421 2.9144 2.9144 2.9199 2.9199 3.0032 3.0032 3.1591 3.1591 3.3655 3.3655 4.0668 4.0668 4.7063 4.7063 9.1702 9.1702 11.8740 11.8740 12.2410 12.2410 13.6051 13.6051 k = 0.2551 0.5000 0.2551 ( 7812 PWs) bands (ev): -16.1689 -16.1689 -16.0961 -16.0961 -16.0836 -16.0836 -12.7191 -12.7191 -1.7651 -1.7651 -1.3796 -1.3796 -1.0823 -1.0823 -0.6409 -0.6409 -0.3870 -0.3870 -0.1723 -0.1723 0.3382 0.3382 0.6070 0.6070 0.9184 0.9184 2.7174 2.7174 2.9009 2.9009 2.9061 2.9061 2.9819 2.9819 3.1401 3.1401 3.3536 3.3536 3.9862 3.9862 4.6583 4.6583 9.1141 9.1141 11.9217 11.9217 12.2970 12.2970 13.5208 13.5208 k = 0.2449 0.5000 0.2449 ( 7812 PWs) bands (ev): -16.1741 -16.1741 -16.0965 -16.0965 -16.0838 -16.0838 -12.7202 -12.7202 -1.7542 -1.7542 -1.3689 -1.3689 -1.0461 -1.0461 -0.6154 -0.6154 -0.3507 -0.3507 -0.1208 -0.1208 0.3316 0.3316 0.6099 0.6099 0.9290 0.9290 2.6918 2.6918 2.8842 2.8842 2.8903 2.8903 2.9644 2.9644 3.1215 3.1215 3.3422 3.3422 3.9054 3.9054 4.6082 4.6082 9.0595 9.0595 11.9613 11.9613 12.3535 12.3535 13.4294 13.4294 k = 0.2347 0.5000 0.2347 ( 7784 PWs) bands (ev): -16.1793 -16.1793 -16.0969 -16.0969 -16.0840 -16.0840 -12.7213 -12.7213 -1.7440 -1.7440 -1.3582 -1.3582 -1.0095 -1.0095 -0.5895 -0.5895 -0.3163 -0.3163 -0.0708 -0.0708 0.3310 0.3310 0.6141 0.6141 0.9408 0.9408 2.6652 2.6652 2.8634 2.8634 2.8736 2.8736 2.9503 2.9503 3.1039 3.1039 3.3312 3.3312 3.8249 3.8249 4.5561 4.5561 9.0067 9.0067 11.9912 11.9912 12.4113 12.4113 13.3409 13.3409 k = 0.2245 0.5000 0.2245 ( 7782 PWs) bands (ev): -16.1844 -16.1844 -16.0973 -16.0973 -16.0841 -16.0841 -12.7223 -12.7223 -1.7348 -1.7348 -1.3477 -1.3477 -0.9727 -0.9727 -0.5634 -0.5634 -0.2848 -0.2848 -0.0233 -0.0233 0.3383 0.3383 0.6198 0.6198 0.9537 0.9537 2.6375 2.6375 2.8390 2.8390 2.8566 2.8566 2.9376 2.9376 3.0881 3.0881 3.3202 3.3202 3.7452 3.7452 4.5020 4.5020 8.9556 8.9556 12.0104 12.0104 12.4707 12.4707 13.2554 13.2554 k = 0.2143 0.5000 0.2143 ( 7786 PWs) bands (ev): -16.1895 -16.1895 -16.0977 -16.0977 -16.0843 -16.0843 -12.7233 -12.7233 -1.7264 -1.7264 -1.3373 -1.3373 -0.9358 -0.9358 -0.5375 -0.5375 -0.2570 -0.2570 0.0209 0.0209 0.3549 0.3549 0.6272 0.6272 0.9678 0.9678 2.6087 2.6087 2.8124 2.8124 2.8393 2.8393 2.9247 2.9247 3.0745 3.0745 3.3089 3.3089 3.6671 3.6671 4.4460 4.4460 8.9064 8.9064 12.0186 12.0186 12.5320 12.5320 13.1730 13.1730 k = 0.2041 0.5000 0.2041 ( 7782 PWs) bands (ev): -16.1945 -16.1945 -16.0981 -16.0981 -16.0844 -16.0844 -12.7241 -12.7241 -1.7189 -1.7189 -1.3271 -1.3271 -0.8991 -0.8991 -0.5121 -0.5121 -0.2335 -0.2335 0.0616 0.0616 0.3817 0.3817 0.6366 0.6366 0.9830 0.9830 2.5787 2.5787 2.7847 2.7847 2.8217 2.8217 2.9103 2.9103 3.0639 3.0639 3.2964 3.2964 3.5918 3.5918 4.3883 4.3883 8.8591 8.8591 12.0163 12.0163 12.5949 12.5949 13.0938 13.0938 k = 0.1939 0.5000 0.1939 ( 7794 PWs) bands (ev): -16.1994 -16.1994 -16.0985 -16.0985 -16.0845 -16.0845 -12.7249 -12.7249 -1.7123 -1.7123 -1.3170 -1.3170 -0.8628 -0.8628 -0.4875 -0.4875 -0.2146 -0.2146 0.0992 0.0992 0.4182 0.4182 0.6483 0.6483 0.9993 0.9993 2.5474 2.5474 2.7564 2.7564 2.8037 2.8037 2.8938 2.8938 3.0562 3.0562 3.2809 3.2809 3.5214 3.5214 4.3290 4.3290 8.8139 8.8139 12.0045 12.0045 12.6588 12.6588 13.0179 13.0179 k = 0.1837 0.5000 0.1837 ( 7790 PWs) bands (ev): -16.2042 -16.2042 -16.0990 -16.0990 -16.0846 -16.0846 -12.7256 -12.7256 -1.7065 -1.7065 -1.3072 -1.3072 -0.8269 -0.8269 -0.4645 -0.4645 -0.1997 -0.1997 0.1345 0.1345 0.4631 0.4631 0.6626 0.6626 1.0166 1.0166 2.5148 2.5148 2.7278 2.7278 2.7856 2.7856 2.8752 2.8752 3.0511 3.0511 3.2594 3.2594 3.4593 3.4593 4.2683 4.2683 8.7706 8.7706 11.9845 11.9845 12.7230 12.7230 12.9456 12.9456 k = 0.1735 0.5000 0.1735 ( 7790 PWs) bands (ev): -16.2089 -16.2089 -16.0995 -16.0995 -16.0847 -16.0847 -12.7263 -12.7263 -1.7016 -1.7016 -1.2976 -1.2976 -0.7919 -0.7919 -0.4435 -0.4435 -0.1877 -0.1877 0.1683 0.1683 0.5144 0.5144 0.6800 0.6800 1.0350 1.0350 2.4806 2.4806 2.6992 2.6992 2.7674 2.7674 2.8551 2.8551 3.0483 3.0483 3.2274 3.2274 3.4104 3.4104 4.2064 4.2064 8.7295 8.7295 11.9575 11.9575 12.7866 12.7866 12.8773 12.8773 k = 0.1633 0.5000 0.1633 ( 7798 PWs) bands (ev): -16.2134 -16.2134 -16.0999 -16.0999 -16.0848 -16.0848 -12.7268 -12.7268 -1.6974 -1.6974 -1.2883 -1.2883 -0.7577 -0.7577 -0.4254 -0.4254 -0.1772 -0.1772 0.2009 0.2009 0.5702 0.5702 0.7008 0.7008 1.0543 1.0543 2.4449 2.4449 2.6704 2.6704 2.7493 2.7493 2.8340 2.8340 3.0468 3.0468 3.1827 3.1827 3.3775 3.3775 4.1436 4.1436 8.6906 8.6906 11.9252 11.9252 12.8078 12.8078 12.8541 12.8541 k = 0.1531 0.5000 0.1531 ( 7782 PWs) bands (ev): -16.2177 -16.2177 -16.1004 -16.1004 -16.0849 -16.0849 -12.7274 -12.7274 -1.6940 -1.6940 -1.2794 -1.2794 -0.7248 -0.7248 -0.4108 -0.4108 -0.1666 -0.1666 0.2322 0.2322 0.6290 0.6290 0.7254 0.7254 1.0743 1.0743 2.4076 2.4076 2.6415 2.6415 2.7314 2.7314 2.8125 2.8125 3.0463 3.0463 3.1285 3.1285 3.3577 3.3577 4.0802 4.0802 8.6539 8.6539 11.8887 11.8887 12.7478 12.7478 12.9145 12.9145 k = 0.1429 0.5000 0.1429 ( 7786 PWs) bands (ev): -16.2218 -16.2218 -16.1009 -16.1009 -16.0849 -16.0849 -12.7278 -12.7278 -1.6912 -1.6912 -1.2709 -1.2709 -0.6932 -0.6932 -0.4001 -0.4001 -0.1547 -0.1547 0.2620 0.2620 0.6891 0.6891 0.7543 0.7543 1.0950 1.0950 2.3684 2.3684 2.6126 2.6126 2.7138 2.7138 2.7912 2.7912 3.0459 3.0459 3.0702 3.0702 3.3462 3.3462 4.0165 4.0165 8.6194 8.6194 11.8494 11.8494 12.6898 12.6898 12.9745 12.9745 k = 0.1327 0.5000 0.1327 ( 7782 PWs) bands (ev): -16.2257 -16.2257 -16.1013 -16.1013 -16.0850 -16.0850 -12.7282 -12.7282 -1.6890 -1.6890 -1.2629 -1.2629 -0.6632 -0.6632 -0.3935 -0.3935 -0.1407 -0.1407 0.2900 0.2900 0.7484 0.7484 0.7888 0.7888 1.1161 1.1161 2.3274 2.3274 2.5835 2.5835 2.6966 2.6966 2.7706 2.7706 3.0117 3.0117 3.0456 3.0456 3.3396 3.3396 3.9530 3.9530 8.5873 8.5873 11.8085 11.8085 12.6354 12.6354 13.0324 13.0324 k = 0.1224 0.5000 0.1224 ( 7790 PWs) bands (ev): -16.2294 -16.2294 -16.1018 -16.1018 -16.0850 -16.0850 -12.7285 -12.7285 -1.6874 -1.6874 -1.2553 -1.2553 -0.6350 -0.6350 -0.3905 -0.3905 -0.1247 -0.1247 0.3159 0.3159 0.8023 0.8023 0.8325 0.8325 1.1375 1.1375 2.2843 2.2843 2.5543 2.5543 2.6801 2.6801 2.7511 2.7511 2.9557 2.9557 3.0445 3.0445 3.3361 3.3361 3.8902 3.8902 8.5574 8.5574 11.7669 11.7669 12.5847 12.5847 13.0873 13.0873 k = 0.1122 0.5000 0.1122 ( 7782 PWs) bands (ev): -16.2329 -16.2329 -16.1022 -16.1022 -16.0850 -16.0850 -12.7288 -12.7288 -1.6862 -1.6862 -1.2482 -1.2482 -0.6087 -0.6087 -0.3904 -0.3904 -0.1070 -0.1070 0.3397 0.3397 0.8483 0.8483 0.8869 0.8869 1.1588 1.1588 2.2391 2.2391 2.5253 2.5253 2.6643 2.6643 2.7329 2.7329 2.9036 2.9036 3.0422 3.0422 3.3345 3.3345 3.8287 3.8287 8.5299 8.5299 11.7256 11.7256 12.5379 12.5379 13.1386 13.1386 k = 0.1020 0.5000 0.1020 ( 7788 PWs) bands (ev): -16.2361 -16.2361 -16.1026 -16.1026 -16.0851 -16.0851 -12.7290 -12.7290 -1.6854 -1.6854 -1.2418 -1.2418 -0.5846 -0.5846 -0.3924 -0.3924 -0.0884 -0.0884 0.3614 0.3614 0.8920 0.8920 0.9452 0.9452 1.1798 1.1798 2.1916 2.1916 2.4967 2.4967 2.6493 2.6493 2.7165 2.7165 2.8563 2.8563 3.0385 3.0385 3.3343 3.3343 3.7691 3.7691 8.5048 8.5048 11.6854 11.6854 12.4950 12.4950 13.1858 13.1858 k = 0.0918 0.5000 0.0918 ( 7780 PWs) bands (ev): -16.2390 -16.2390 -16.1030 -16.1030 -16.0851 -16.0851 -12.7292 -12.7292 -1.6849 -1.6849 -1.2359 -1.2359 -0.5628 -0.5628 -0.3955 -0.3955 -0.0695 -0.0695 0.3810 0.3810 0.9364 0.9364 1.0035 1.0035 1.2001 1.2001 2.1419 2.1419 2.4690 2.4690 2.6353 2.6353 2.7021 2.7021 2.8146 2.8146 3.0329 3.0329 3.3350 3.3350 3.7122 3.7122 8.4820 8.4820 11.6470 11.6470 12.4560 12.4560 13.2281 13.2281 k = 0.0816 0.5000 0.0816 ( 7786 PWs) bands (ev): -16.2417 -16.2417 -16.1033 -16.1033 -16.0851 -16.0851 -12.7293 -12.7293 -1.6847 -1.6847 -1.2306 -1.2306 -0.5434 -0.5434 -0.3992 -0.3992 -0.0510 -0.0510 0.3987 0.3987 0.9815 0.9815 1.0604 1.0604 1.2193 1.2193 2.0903 2.0903 2.4427 2.4427 2.6224 2.6224 2.6898 2.6898 2.7786 2.7786 3.0251 3.0251 3.3364 3.3364 3.6589 3.6589 8.4616 8.4616 11.6110 11.6110 12.4210 12.4210 13.2649 13.2649 k = 0.0714 0.5000 0.0714 ( 7788 PWs) bands (ev): -16.2441 -16.2441 -16.1037 -16.1037 -16.0851 -16.0851 -12.7294 -12.7294 -1.6847 -1.6847 -1.2259 -1.2259 -0.5267 -0.5267 -0.4028 -0.4028 -0.0336 -0.0336 0.4146 0.4146 1.0265 1.0265 1.1153 1.1153 1.2370 1.2370 2.0370 2.0370 2.4182 2.4182 2.6108 2.6108 2.6800 2.6800 2.7484 2.7484 3.0149 3.0149 3.3383 3.3383 3.6101 3.6101 8.4437 8.4437 11.5781 11.5781 12.3901 12.3901 13.2955 13.2955 k = 0.0612 0.5000 0.0612 ( 7776 PWs) bands (ev): -16.2461 -16.2461 -16.1040 -16.1040 -16.0851 -16.0851 -12.7295 -12.7295 -1.6848 -1.6848 -1.2218 -1.2218 -0.5128 -0.5128 -0.4058 -0.4058 -0.0177 -0.0177 0.4286 0.4286 1.0704 1.0704 1.1681 1.1681 1.2528 1.2528 1.9827 1.9827 2.3961 2.3961 2.6005 2.6005 2.6725 2.6725 2.7240 2.7240 3.0023 3.0023 3.3403 3.3403 3.5667 3.5667 8.4281 8.4281 11.5486 11.5486 12.3632 12.3632 13.3195 13.3195 k = 0.0510 0.5000 0.0510 ( 7784 PWs) bands (ev): -16.2479 -16.2479 -16.1042 -16.1042 -16.0851 -16.0851 -12.7296 -12.7296 -1.6849 -1.6849 -1.2184 -1.2184 -0.5017 -0.5017 -0.4079 -0.4079 -0.0037 -0.0037 0.4408 0.4408 1.1117 1.1117 1.2182 1.2182 1.2664 1.2664 1.9285 1.9285 2.3768 2.3768 2.5916 2.5916 2.6673 2.6673 2.7052 2.7052 2.9877 2.9877 3.3423 3.3423 3.5295 3.5295 8.4149 8.4149 11.5229 11.5229 12.3404 12.3404 13.3369 13.3369 k = 0.0408 0.5000 0.0408 ( 7780 PWs) bands (ev): -16.2494 -16.2494 -16.1044 -16.1044 -16.0851 -16.0851 -12.7297 -12.7297 -1.6851 -1.6851 -1.2156 -1.2156 -0.4934 -0.4934 -0.4091 -0.4091 0.0081 0.0081 0.4511 0.4511 1.1489 1.1489 1.2629 1.2629 1.2800 1.2800 1.8756 1.8756 2.3607 2.3607 2.5842 2.5842 2.6637 2.6637 2.6922 2.6922 2.9717 2.9717 3.3441 3.3441 3.4989 3.4989 8.4041 8.4041 11.5015 11.5015 12.3217 12.3217 13.3484 13.3484 k = 0.0306 0.5000 0.0306 ( 7788 PWs) bands (ev): -16.2505 -16.2505 -16.1046 -16.1046 -16.0851 -16.0851 -12.7297 -12.7297 -1.6853 -1.6853 -1.2134 -1.2134 -0.4877 -0.4877 -0.4094 -0.4094 0.0174 0.0174 0.4592 0.4592 1.1806 1.1806 1.2804 1.2804 1.3141 1.3141 1.8262 1.8262 2.3479 2.3479 2.5784 2.5784 2.6602 2.6602 2.6852 2.6852 2.9559 2.9559 3.3456 3.3456 3.4752 3.4752 8.3957 8.3957 11.4846 11.4846 12.3071 12.3071 13.3552 13.3552 k = 0.0204 0.5000 0.0204 ( 7792 PWs) bands (ev): -16.2513 -16.2513 -16.1047 -16.1047 -16.0851 -16.0851 -12.7297 -12.7297 -1.6855 -1.6855 -1.2118 -1.2118 -0.4840 -0.4840 -0.4092 -0.4092 0.0242 0.0242 0.4652 0.4652 1.2053 1.2053 1.2852 1.2852 1.3517 1.3517 1.7837 1.7837 2.3386 2.3386 2.5742 2.5742 2.6566 2.6566 2.6833 2.6833 2.9422 2.9422 3.3467 3.3467 3.4586 3.4586 8.3897 8.3897 11.4723 11.4723 12.2967 12.2967 13.3588 13.3588 k = 0.0102 0.5000 0.0102 ( 7788 PWs) bands (ev): -16.2518 -16.2518 -16.1048 -16.1048 -16.0851 -16.0851 -12.7297 -12.7297 -1.6856 -1.6856 -1.2109 -1.2109 -0.4821 -0.4821 -0.4089 -0.4089 0.0283 0.0283 0.4689 0.4689 1.2214 1.2214 1.2867 1.2867 1.3790 1.3790 1.7536 1.7536 2.3330 2.3330 2.5717 2.5717 2.6538 2.6538 2.6838 2.6838 2.9327 2.9327 3.3474 3.3474 3.4487 3.4487 8.3861 8.3861 11.4649 11.4649 12.2905 12.2905 13.3604 13.3604 k = 0.0000 0.5000-0.0000 ( 7752 PWs) bands (ev): -16.2520 -16.2520 -16.1048 -16.1048 -16.0851 -16.0851 -12.7297 -12.7297 -1.6856 -1.6856 -1.2106 -1.2106 -0.4815 -0.4815 -0.4087 -0.4087 0.0297 0.0297 0.4701 0.4701 1.2271 1.2271 1.2869 1.2869 1.3892 1.3892 1.7425 1.7425 2.3311 2.3311 2.5708 2.5708 2.6528 2.6528 2.6842 2.6842 2.9293 2.9293 3.3476 3.3476 3.4454 3.4454 8.3849 8.3849 11.4624 11.4624 12.2884 12.2884 13.3608 13.3608 k = 0.5000 0.5000-0.0000 ( 7788 PWs) bands (ev): -16.1655 -16.1655 -16.0994 -16.0994 -16.0844 -16.0844 -12.7275 -12.7275 -1.6617 -1.6617 -1.4719 -1.4719 -1.2275 -1.2275 -0.4953 -0.4953 -0.0531 -0.0531 -0.0224 -0.0224 -0.0153 -0.0153 0.7421 0.7421 1.4713 1.4713 2.1356 2.1356 2.8682 2.8682 2.9106 2.9106 2.9330 2.9330 3.0378 3.0378 3.1061 3.1061 3.2856 3.2856 5.2220 5.2220 9.3526 9.3526 12.9344 12.9344 12.9601 12.9601 13.7322 13.7322 k = 0.5000 0.5000 0.0143 ( 7788 PWs) bands (ev): -16.1654 -16.1654 -16.0994 -16.0994 -16.0843 -16.0843 -12.7274 -12.7274 -1.6624 -1.6624 -1.4720 -1.4720 -1.2278 -1.2278 -0.4980 -0.4980 -0.0598 -0.0598 -0.0512 -0.0512 0.0213 0.0213 0.7425 0.7425 1.4502 1.4502 2.1577 2.1577 2.8671 2.8671 2.9131 2.9131 2.9320 2.9320 3.0381 3.0381 3.1089 3.1089 3.2862 3.2862 5.2220 5.2220 9.3536 9.3536 12.9375 12.9375 12.9494 12.9494 13.7057 13.7057 k = 0.5000 0.5000 0.0286 ( 7804 PWs) bands (ev): -16.1649 -16.1649 -16.0994 -16.0994 -16.0843 -16.0843 -12.7272 -12.7272 -1.6648 -1.6648 -1.4724 -1.4724 -1.2288 -1.2288 -0.5058 -0.5058 -0.1010 -0.1010 -0.0458 -0.0458 0.0605 0.0605 0.7437 0.7437 1.3938 1.3938 2.2168 2.2168 2.8643 2.8643 2.9197 2.9197 2.9294 2.9294 3.0390 3.0390 3.1175 3.1175 3.2883 3.2883 5.2220 5.2220 9.3564 9.3564 12.9184 12.9184 12.9468 12.9468 13.6376 13.6376 k = 0.5000 0.5000 0.0429 ( 7788 PWs) bands (ev): -16.1642 -16.1642 -16.0993 -16.0993 -16.0843 -16.0843 -12.7269 -12.7269 -1.6686 -1.6686 -1.4730 -1.4730 -1.2304 -1.2304 -0.5182 -0.5182 -0.1426 -0.1426 -0.0375 -0.0375 0.0987 0.0987 0.7457 0.7457 1.3158 1.3158 2.2990 2.2990 2.8612 2.8612 2.9257 2.9257 2.9292 2.9292 3.0401 3.0401 3.1317 3.1317 3.2916 3.2916 5.2221 5.2221 9.3612 9.3612 12.8698 12.8698 12.9623 12.9623 13.5464 13.5464 k = 0.5000 0.5000 0.0571 ( 7788 PWs) bands (ev): -16.1632 -16.1632 -16.0992 -16.0992 -16.0842 -16.0842 -12.7264 -12.7264 -1.6740 -1.6740 -1.4738 -1.4738 -1.2328 -1.2328 -0.5344 -0.5344 -0.1845 -0.1845 -0.0275 -0.0275 0.1360 0.1360 0.7485 0.7485 1.2270 1.2270 2.3930 2.3930 2.8584 2.8584 2.9219 2.9219 2.9408 2.9408 3.0411 3.0411 3.1518 3.1518 3.2962 3.2962 5.2221 5.2221 9.3679 9.3679 12.8070 12.8070 12.9839 12.9839 13.4439 13.4439 k = 0.5000 0.5000 0.0714 ( 7788 PWs) bands (ev): -16.1618 -16.1618 -16.0991 -16.0991 -16.0841 -16.0841 -12.7258 -12.7258 -1.6808 -1.6808 -1.4749 -1.4749 -1.2358 -1.2358 -0.5535 -0.5535 -0.2265 -0.2265 -0.0169 -0.0169 0.1721 0.1721 0.7520 0.7520 1.1339 1.1339 2.4914 2.4914 2.8564 2.8564 2.9188 2.9188 2.9542 2.9542 3.0420 3.0420 3.1780 3.1780 3.3021 3.3021 5.2222 5.2222 9.3766 9.3766 12.7335 12.7335 13.0116 13.0116 13.3360 13.3360 k = 0.5000 0.5000 0.0857 ( 7780 PWs) bands (ev): -16.1602 -16.1602 -16.0990 -16.0990 -16.0841 -16.0841 -12.7251 -12.7251 -1.6889 -1.6889 -1.4762 -1.4762 -1.2396 -1.2396 -0.5749 -0.5749 -0.2685 -0.2685 -0.0072 -0.0072 0.2069 0.2069 0.7561 0.7561 1.0406 1.0406 2.5886 2.5886 2.8554 2.8554 2.9174 2.9174 2.9689 2.9689 3.0428 3.0428 3.2115 3.2115 3.3091 3.3091 5.2223 5.2223 9.3873 9.3873 12.6521 12.6521 13.0453 13.0453 13.2259 13.2259 k = 0.5000 0.5000 0.1000 ( 7772 PWs) bands (ev): -16.1584 -16.1584 -16.0989 -16.0989 -16.0839 -16.0839 -12.7243 -12.7243 -1.6982 -1.6982 -1.4778 -1.4778 -1.2441 -1.2441 -0.5977 -0.5977 -0.3102 -0.3102 0.0003 0.0003 0.2405 0.2405 0.7609 0.7609 0.9502 0.9502 2.6793 2.6793 2.8555 2.8555 2.9194 2.9194 2.9848 2.9848 3.0435 3.0435 3.2536 3.2536 3.3172 3.3172 5.2225 5.2225 9.4000 9.4000 12.5652 12.5652 13.0831 13.0831 13.1172 13.1172 k = 0.5000 0.5000 0.1143 ( 7784 PWs) bands (ev): -16.1563 -16.1563 -16.0987 -16.0987 -16.0838 -16.0838 -12.7233 -12.7233 -1.7088 -1.7088 -1.4797 -1.4797 -1.2495 -1.2495 -0.6213 -0.6213 -0.3515 -0.3515 0.0039 0.0039 0.2727 0.2727 0.7661 0.7661 0.8649 0.8649 2.7567 2.7567 2.8568 2.8568 2.9278 2.9278 3.0018 3.0018 3.0441 3.0441 3.3062 3.3062 3.3262 3.3262 5.2226 5.2226 9.4148 9.4148 12.4747 12.4747 13.0030 13.0030 13.1328 13.1328 k = 0.5000 0.5000 0.1286 ( 7792 PWs) bands (ev): -16.1540 -16.1540 -16.0985 -16.0985 -16.0837 -16.0837 -12.7223 -12.7223 -1.7204 -1.7204 -1.4819 -1.4819 -1.2558 -1.2558 -0.6454 -0.6454 -0.3923 -0.3923 0.0016 0.0016 0.3034 0.3034 0.7717 0.7717 0.7872 0.7872 2.8129 2.8129 2.8592 2.8592 2.9479 2.9479 3.0198 3.0198 3.0448 3.0448 3.3362 3.3362 3.3711 3.3711 5.2228 5.2228 9.4317 9.4317 12.3819 12.3819 12.8938 12.8938 13.1847 13.1847 k = 0.5000 0.5000 0.1429 ( 7800 PWs) bands (ev): -16.1515 -16.1515 -16.0983 -16.0983 -16.0836 -16.0836 -12.7212 -12.7212 -1.7329 -1.7329 -1.4844 -1.4844 -1.2630 -1.2630 -0.6693 -0.6693 -0.4324 -0.4324 -0.0084 -0.0084 0.3327 0.3327 0.7192 0.7192 0.7778 0.7778 2.8444 2.8444 2.8628 2.8628 2.9819 2.9819 3.0386 3.0386 3.0455 3.0455 3.3471 3.3471 3.4485 3.4485 5.2229 5.2229 9.4509 9.4509 12.2879 12.2879 12.7857 12.7857 13.2430 13.2430 k = 0.5000 0.5000 0.1571 ( 7792 PWs) bands (ev): -16.1488 -16.1488 -16.0980 -16.0980 -16.0834 -16.0834 -12.7200 -12.7200 -1.7463 -1.7463 -1.4871 -1.4871 -1.2713 -1.2713 -0.6929 -0.6929 -0.4717 -0.4717 -0.0278 -0.0278 0.3605 0.3605 0.6627 0.6627 0.7840 0.7840 2.8600 2.8600 2.8675 2.8675 3.0210 3.0210 3.0470 3.0470 3.0581 3.0581 3.3586 3.3586 3.5371 3.5371 5.2231 5.2231 9.4724 9.4724 12.1936 12.1936 12.6796 12.6796 13.2384 13.2384 k = 0.5000 0.5000 0.1714 ( 7780 PWs) bands (ev): -16.1459 -16.1459 -16.0977 -16.0977 -16.0832 -16.0832 -12.7187 -12.7187 -1.7603 -1.7603 -1.4901 -1.4901 -1.2805 -1.2805 -0.7158 -0.7158 -0.5100 -0.5100 -0.0574 -0.0574 0.3867 0.3867 0.6188 0.6188 0.7905 0.7905 2.8691 2.8691 2.8733 2.8733 3.0438 3.0438 3.0630 3.0630 3.0782 3.0782 3.3707 3.3707 3.6342 3.6342 5.2233 5.2233 9.4962 9.4962 12.0997 12.0997 12.5756 12.5756 13.1427 13.1427 k = 0.5000 0.5000 0.1857 ( 7780 PWs) bands (ev): -16.1430 -16.1430 -16.0974 -16.0974 -16.0831 -16.0831 -12.7173 -12.7173 -1.7750 -1.7750 -1.4935 -1.4935 -1.2908 -1.2908 -0.7378 -0.7378 -0.5471 -0.5471 -0.0969 -0.0969 0.4115 0.4115 0.5873 0.5873 0.7971 0.7971 2.8760 2.8760 2.8801 2.8801 3.0458 3.0458 3.0961 3.0961 3.0987 3.0987 3.3833 3.3833 3.7369 3.7369 5.2235 5.2235 9.5225 9.5225 12.0068 12.0068 12.4742 12.4742 13.0461 13.0461 k = 0.5000 0.5000 0.2000 ( 7772 PWs) bands (ev): -16.1399 -16.1399 -16.0971 -16.0971 -16.0829 -16.0829 -12.7159 -12.7159 -1.7901 -1.7901 -1.4971 -1.4971 -1.3022 -1.3022 -0.7587 -0.7587 -0.5831 -0.5831 -0.1449 -0.1449 0.4347 0.4347 0.5668 0.5668 0.8037 0.8037 2.8825 2.8825 2.8878 2.8878 3.0466 3.0466 3.1195 3.1195 3.1268 3.1268 3.3963 3.3963 3.8429 3.8429 5.2238 5.2238 9.5513 9.5513 11.9152 11.9152 12.3754 12.3754 12.9489 12.9489 k = 0.5000 0.5000 0.2143 ( 7780 PWs) bands (ev): -16.1367 -16.1367 -16.0967 -16.0967 -16.0827 -16.0827 -12.7144 -12.7144 -1.8055 -1.8055 -1.5010 -1.5010 -1.3147 -1.3147 -0.7784 -0.7784 -0.6176 -0.6176 -0.1990 -0.1990 0.4564 0.4564 0.5553 0.5553 0.8103 0.8103 2.8892 2.8892 2.8965 2.8965 3.0472 3.0472 3.1405 3.1405 3.1546 3.1546 3.4095 3.4095 3.9501 3.9501 5.2240 5.2240 9.5826 9.5826 11.8255 11.8255 12.2797 12.2797 12.8515 12.8515 k = 0.5000 0.5000 0.2286 ( 7780 PWs) bands (ev): -16.1335 -16.1335 -16.0963 -16.0963 -16.0825 -16.0825 -12.7129 -12.7129 -1.8211 -1.8211 -1.5052 -1.5052 -1.3283 -1.3283 -0.7967 -0.7967 -0.6507 -0.6507 -0.2571 -0.2571 0.4767 0.4767 0.5505 0.5505 0.8168 0.8168 2.8965 2.8965 2.9058 2.9058 3.0478 3.0478 3.1615 3.1615 3.1801 3.1801 3.4230 3.4230 4.0571 4.0571 5.2242 5.2242 9.6166 9.6166 11.7380 11.7380 12.1871 12.1871 12.7539 12.7539 k = 0.5000 0.5000 0.2429 ( 7788 PWs) bands (ev): -16.1303 -16.1303 -16.0958 -16.0958 -16.0823 -16.0823 -12.7114 -12.7114 -1.8368 -1.8368 -1.5096 -1.5096 -1.3428 -1.3428 -0.8137 -0.8137 -0.6822 -0.6822 -0.3171 -0.3171 0.4955 0.4955 0.5505 0.5505 0.8232 0.8232 2.9044 2.9044 2.9159 2.9159 3.0484 3.0484 3.1824 3.1824 3.2037 3.2037 3.4365 3.4365 4.1627 4.1627 5.2245 5.2245 9.6533 9.6533 11.6530 11.6530 12.0979 12.0979 12.6564 12.6564 k = 0.5000 0.5000 0.2571 ( 7784 PWs) bands (ev): -16.1272 -16.1272 -16.0953 -16.0953 -16.0822 -16.0822 -12.7099 -12.7099 -1.8524 -1.8524 -1.5143 -1.5143 -1.3583 -1.3583 -0.8292 -0.8292 -0.7121 -0.7121 -0.3773 -0.3773 0.5128 0.5128 0.5538 0.5538 0.8294 0.8294 2.9129 2.9129 2.9265 2.9265 3.0490 3.0490 3.2031 3.2031 3.2256 3.2256 3.4500 3.4500 4.2660 4.2660 5.2247 5.2247 9.6928 9.6928 11.5709 11.5709 12.0123 12.0123 12.5591 12.5591 k = 0.5000 0.5000 0.2714 ( 7776 PWs) bands (ev): -16.1241 -16.1241 -16.0947 -16.0947 -16.0820 -16.0820 -12.7084 -12.7084 -1.8679 -1.8679 -1.5191 -1.5191 -1.3746 -1.3746 -0.8434 -0.8434 -0.7403 -0.7403 -0.4364 -0.4364 0.5288 0.5288 0.5592 0.5592 0.8354 0.8354 2.9220 2.9220 2.9375 2.9375 3.0496 3.0496 3.2234 3.2234 3.2460 3.2460 3.4633 3.4633 4.3663 4.3663 5.2250 5.2250 9.7351 9.7351 11.4918 11.4918 11.9304 11.9304 12.4620 12.4620 k = 0.5000 0.5000 0.2857 ( 7780 PWs) bands (ev): -16.1212 -16.1212 -16.0940 -16.0940 -16.0818 -16.0818 -12.7069 -12.7069 -1.8831 -1.8831 -1.5241 -1.5241 -1.3915 -1.3915 -0.8562 -0.8562 -0.7667 -0.7667 -0.4935 -0.4935 0.5435 0.5435 0.5659 0.5659 0.8412 0.8412 2.9316 2.9316 2.9487 2.9487 3.0502 3.0502 3.2431 3.2431 3.2652 3.2652 3.4764 3.4764 4.4629 4.4629 5.2253 5.2253 9.7802 9.7802 11.4159 11.4159 11.8524 11.8524 12.3654 12.3654 k = 0.5000 0.5000 0.3000 ( 7788 PWs) bands (ev): -16.1184 -16.1184 -16.0933 -16.0933 -16.0816 -16.0816 -12.7054 -12.7054 -1.8978 -1.8978 -1.5293 -1.5293 -1.4089 -1.4089 -0.8677 -0.8677 -0.7913 -0.7913 -0.5480 -0.5480 0.5569 0.5569 0.5733 0.5733 0.8466 0.8466 2.9415 2.9415 2.9602 2.9602 3.0508 3.0508 3.2622 3.2622 3.2831 3.2831 3.4892 3.4892 4.5554 4.5554 5.2255 5.2255 9.8282 9.8282 11.3436 11.3436 11.7786 11.7786 12.2693 12.2693 k = 0.5000 0.5000 0.3143 ( 7796 PWs) bands (ev): -16.1158 -16.1158 -16.0924 -16.0924 -16.0814 -16.0814 -12.7040 -12.7040 -1.9121 -1.9121 -1.5344 -1.5344 -1.4266 -1.4266 -0.8781 -0.8781 -0.8141 -0.8141 -0.5993 -0.5993 0.5690 0.5690 0.5809 0.5809 0.8518 0.8518 2.9516 2.9516 2.9716 2.9716 3.0514 3.0514 3.2806 3.2806 3.2998 3.2998 3.5016 3.5016 4.6432 4.6432 5.2258 5.2258 9.8789 9.8789 11.2750 11.2750 11.7090 11.7090 12.1739 12.1739 k = 0.5000 0.5000 0.3286 ( 7772 PWs) bands (ev): -16.1134 -16.1134 -16.0914 -16.0914 -16.0813 -16.0813 -12.7026 -12.7026 -1.9257 -1.9257 -1.5396 -1.5396 -1.4444 -1.4444 -0.8874 -0.8874 -0.8351 -0.8351 -0.6470 -0.6470 0.5800 0.5800 0.5886 0.5886 0.8566 0.8566 2.9618 2.9618 2.9829 2.9829 3.0521 3.0521 3.2980 3.2980 3.3154 3.3154 3.5135 3.5135 4.7260 4.7260 5.2260 5.2260 9.9324 9.9324 11.2103 11.2103 11.6438 11.6438 12.0794 12.0794 k = 0.5000 0.5000 0.3429 ( 7780 PWs) bands (ev): -16.1113 -16.1113 -16.0904 -16.0904 -16.0811 -16.0811 -12.7013 -12.7013 -1.9386 -1.9386 -1.5448 -1.5448 -1.4621 -1.4621 -0.8957 -0.8957 -0.8542 -0.8542 -0.6910 -0.6910 0.5899 0.5899 0.5959 0.5959 0.8611 0.8611 2.9719 2.9719 2.9939 2.9939 3.0528 3.0528 3.3145 3.3145 3.3298 3.3298 3.5248 3.5248 4.8033 4.8033 5.2263 5.2263 9.9886 9.9886 11.1496 11.1496 11.5833 11.5833 11.9859 11.9859 k = 0.5000 0.5000 0.3571 ( 7772 PWs) bands (ev): -16.1095 -16.1095 -16.0892 -16.0892 -16.0809 -16.0809 -12.7001 -12.7001 -1.9508 -1.9508 -1.5498 -1.5498 -1.4793 -1.4793 -0.9031 -0.9031 -0.8716 -0.8716 -0.7309 -0.7309 0.5986 0.5986 0.6028 0.6028 0.8652 0.8652 2.9817 2.9817 3.0045 3.0045 3.0535 3.0535 3.3299 3.3299 3.3430 3.3430 3.5354 3.5354 4.8749 4.8749 5.2265 5.2265 10.0473 10.0473 11.0929 11.0929 11.5274 11.5274 11.8938 11.8938 k = 0.5000 0.5000 0.3714 ( 7780 PWs) bands (ev): -16.1080 -16.1080 -16.0879 -16.0879 -16.0808 -16.0808 -12.6990 -12.6990 -1.9620 -1.9620 -1.5546 -1.5546 -1.4959 -1.4959 -0.9099 -0.9099 -0.8871 -0.8871 -0.7667 -0.7667 0.6064 0.6064 0.6093 0.6093 0.8689 0.8689 2.9910 2.9910 3.0146 3.0146 3.0543 3.0543 3.3440 3.3440 3.3551 3.3551 3.5452 3.5452 4.9404 4.9404 5.2267 5.2267 10.1082 10.1082 11.0404 11.0404 11.4764 11.4764 11.8034 11.8034 k = 0.5000 0.5000 0.3857 ( 7772 PWs) bands (ev): -16.1067 -16.1067 -16.0866 -16.0866 -16.0807 -16.0807 -12.6979 -12.6979 -1.9723 -1.9723 -1.5591 -1.5591 -1.5116 -1.5116 -0.9160 -0.9160 -0.9009 -0.9009 -0.7982 -0.7982 0.6132 0.6132 0.6151 0.6151 0.8723 0.8723 2.9997 2.9997 3.0240 3.0240 3.0551 3.0551 3.3569 3.3569 3.3659 3.3659 3.5542 3.5542 4.9997 4.9997 5.2269 5.2269 10.1712 10.1712 10.9919 10.9919 11.4304 11.4304 11.7151 11.7151 k = 0.5000 0.5000 0.4000 ( 7764 PWs) bands (ev): -16.1057 -16.1057 -16.0853 -16.0853 -16.0806 -16.0806 -12.6970 -12.6970 -1.9815 -1.9815 -1.5633 -1.5633 -1.5261 -1.5261 -0.9218 -0.9218 -0.9129 -0.9129 -0.8253 -0.8253 0.6190 0.6190 0.6203 0.6203 0.8753 0.8753 3.0075 3.0075 3.0325 3.0325 3.0561 3.0561 3.3685 3.3685 3.3755 3.3755 3.5624 3.5624 5.0525 5.0525 5.2271 5.2271 10.2359 10.2359 10.9473 10.9473 11.3895 11.3895 11.6297 11.6297 k = 0.5000 0.5000 0.4143 ( 7764 PWs) bands (ev): -16.1049 -16.1049 -16.0841 -16.0841 -16.0804 -16.0804 -12.6961 -12.6961 -1.9897 -1.9897 -1.5671 -1.5671 -1.5392 -1.5392 -0.9274 -0.9274 -0.9232 -0.9232 -0.8480 -0.8480 0.6240 0.6240 0.6248 0.6248 0.8779 0.8779 3.0144 3.0144 3.0402 3.0402 3.0572 3.0572 3.3786 3.3786 3.3839 3.3839 3.5696 3.5696 5.0985 5.0985 5.2272 5.2272 10.3018 10.3018 10.9063 10.9063 11.3538 11.3538 11.5480 11.5480 k = 0.5000 0.5000 0.4286 ( 7744 PWs) bands (ev): -16.1042 -16.1042 -16.0830 -16.0830 -16.0804 -16.0804 -12.6954 -12.6954 -1.9967 -1.9967 -1.5704 -1.5704 -1.5507 -1.5507 -0.9328 -0.9328 -0.9319 -0.9319 -0.8663 -0.8663 0.6282 0.6282 0.6286 0.6286 0.8802 0.8802 3.0202 3.0202 3.0469 3.0469 3.0583 3.0583 3.3873 3.3873 3.3910 3.3910 3.5758 3.5758 5.1378 5.1378 5.2274 5.2274 10.3682 10.3682 10.8682 10.8682 11.3235 11.3235 11.4715 11.4715 k = 0.5000 0.5000 0.4429 ( 7736 PWs) bands (ev): -16.1037 -16.1037 -16.0820 -16.0820 -16.0803 -16.0803 -12.6948 -12.6948 -2.0025 -2.0025 -1.5732 -1.5732 -1.5604 -1.5604 -0.9389 -0.9389 -0.9382 -0.9382 -0.8801 -0.8801 0.6315 0.6315 0.6318 0.6318 0.8820 0.8820 3.0248 3.0248 3.0524 3.0524 3.0595 3.0595 3.3945 3.3945 3.3969 3.3969 3.5809 3.5809 5.1700 5.1700 5.2275 5.2275 10.4344 10.4344 10.8321 10.8321 11.2985 11.2985 11.4019 11.4019 k = 0.5000 0.5000 0.4571 ( 7744 PWs) bands (ev): -16.1034 -16.1034 -16.0812 -16.0812 -16.0802 -16.0802 -12.6943 -12.6943 -2.0070 -2.0070 -1.5754 -1.5754 -1.5682 -1.5682 -0.9444 -0.9444 -0.9433 -0.9433 -0.8899 -0.8899 0.6341 0.6341 0.6342 0.6342 0.8834 0.8834 3.0283 3.0283 3.0568 3.0568 3.0607 3.0607 3.4001 3.4001 3.4015 3.4015 3.5849 3.5849 5.1952 5.1952 5.2276 5.2276 10.4993 10.4993 10.7964 10.7964 11.2790 11.2790 11.3419 11.3419 k = 0.5000 0.5000 0.4714 ( 7760 PWs) bands (ev): -16.1031 -16.1031 -16.0806 -16.0806 -16.0802 -16.0802 -12.6940 -12.6940 -2.0103 -2.0103 -1.5770 -1.5770 -1.5738 -1.5738 -0.9482 -0.9482 -0.9475 -0.9475 -0.8962 -0.8962 0.6359 0.6359 0.6360 0.6360 0.8844 0.8844 3.0307 3.0307 3.0600 3.0600 3.0617 3.0617 3.4041 3.4041 3.4047 3.4047 3.5878 3.5878 5.2133 5.2133 5.2277 5.2277 10.5615 10.5615 10.7593 10.7593 11.2651 11.2651 11.2948 11.2948 k = 0.5000 0.5000 0.4857 ( 7784 PWs) bands (ev): -16.1030 -16.1030 -16.0803 -16.0803 -16.0802 -16.0802 -12.6938 -12.6938 -2.0122 -2.0122 -1.5780 -1.5780 -1.5772 -1.5772 -0.9505 -0.9505 -0.9503 -0.9503 -0.8997 -0.8997 0.6370 0.6370 0.6370 0.6370 0.8850 0.8850 3.0321 3.0321 3.0620 3.0620 3.0624 3.0624 3.4066 3.4066 3.4067 3.4067 3.5896 3.5896 5.2241 5.2241 5.2277 5.2277 10.6195 10.6195 10.7184 10.7184 11.2567 11.2567 11.2644 11.2644 k = 0.5000 0.5000 0.5000 ( 7784 PWs) bands (ev): -16.1029 -16.1029 -16.0801 -16.0801 -16.0801 -16.0801 -12.6937 -12.6937 -2.0129 -2.0129 -1.5783 -1.5783 -1.5783 -1.5783 -0.9513 -0.9513 -0.9513 -0.9513 -0.9009 -0.9009 0.6374 0.6374 0.6374 0.6374 0.8852 0.8852 3.0326 3.0326 3.0626 3.0626 3.0626 3.0626 3.4074 3.4074 3.4074 3.4074 3.5902 3.5902 5.2277 5.2277 5.2277 5.2277 10.6706 10.6706 10.6734 10.6734 11.2539 11.2539 11.2539 11.2539 Writing output data file CsHgF3.save init_run : 0.44s CPU 0.90s WALL ( 1 calls) electrons : 200.89s CPU 204.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.02s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 200.89s CPU 204.05s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.12s CPU 0.15s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 269 calls) cegterg : 186.89s CPU 188.81s WALL ( 435 calls) Called by sum_band: Called by *egterg: h_psi : 124.91s CPU 126.21s WALL ( 6608 calls) s_psi : 4.20s CPU 4.40s WALL ( 6608 calls) g_psi : 0.38s CPU 0.42s WALL ( 5904 calls) cdiaghg : 42.20s CPU 42.47s WALL ( 6173 calls) cegterg:over : 9.29s CPU 9.21s WALL ( 5904 calls) cegterg:upda : 7.84s CPU 8.19s WALL ( 5904 calls) cegterg:last : 4.60s CPU 4.66s WALL ( 1242 calls) cdiaghg:chol : 2.48s CPU 2.46s WALL ( 6173 calls) cdiaghg:inve : 1.50s CPU 1.62s WALL ( 6173 calls) cdiaghg:para : 2.62s CPU 2.53s WALL ( 12346 calls) Called by h_psi: h_psi:vloc : 110.06s CPU 111.10s WALL ( 6608 calls) h_psi:vnl : 14.51s CPU 14.69s WALL ( 6608 calls) add_vuspsi : 8.16s CPU 8.03s WALL ( 6608 calls) General routines calbec : 6.33s CPU 6.65s WALL ( 6608 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 104.28s CPU 105.20s WALL ( 749220 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.22s CPU 0.26s WALL ( 538 calls) Parallel routines fft_scatter : 37.80s CPU 37.68s WALL ( 749243 calls) PWSCF : 3m39.79s CPU 3m57.61s WALL This run was terminated on: 17:36:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=