Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:48:33 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: ./RbMgF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 48 30 9 1544 730 121 Max 49 31 10 1549 756 124 Sum 1757 1085 325 55707 26745 4385 bravais-lattice index = 14 lattice parameter (alat) = 7.5778 a.u. unit-cell volume = 435.1406 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.577801 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Mg 10.00 24.30500 Mg( 1.00) Rb 9.00 85.46780 Rb( 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= 306 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441176 0.0441176), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808823 0.0808823), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691176 0.1691176), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191176 0.4191176), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808824 0.0808824), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691177 0.1691177), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191177 0.4191177), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 Dense grid: 55707 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 26745 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 204, 48) NL pseudopotentials 0.14 Mb ( 102, 90) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1549) G-vector shells 0.00 Mb ( 347) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 204, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.13 Mb ( 90, 2, 48) Check: negative/imaginary core charge= -0.000010 0.000000 The potential is recalculated from file : ./RbMgF3.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.6 secs Computing kpt #: 8 total cpu time spent up to now is 4.9 secs Computing kpt #: 9 total cpu time spent up to now is 5.3 secs Computing kpt #: 10 total cpu time spent up to now is 5.6 secs Computing kpt #: 11 total cpu time spent up to now is 6.0 secs Computing kpt #: 12 total cpu time spent up to now is 6.3 secs Computing kpt #: 13 total cpu time spent up to now is 6.7 secs Computing kpt #: 14 total cpu time spent up to now is 7.0 secs Computing kpt #: 15 total cpu time spent up to now is 7.6 secs Computing kpt #: 16 total cpu time spent up to now is 8.4 secs Computing kpt #: 17 total cpu time spent up to now is 9.1 secs Computing kpt #: 18 total cpu time spent up to now is 9.8 secs Computing kpt #: 19 total cpu time spent up to now is 10.5 secs Computing kpt #: 20 total cpu time spent up to now is 11.1 secs Computing kpt #: 21 total cpu time spent up to now is 11.8 secs Computing kpt #: 22 total cpu time spent up to now is 12.5 secs Computing kpt #: 23 total cpu time spent up to now is 12.9 secs Computing kpt #: 24 total cpu time spent up to now is 13.4 secs Computing kpt #: 25 total cpu time spent up to now is 14.1 secs Computing kpt #: 26 total cpu time spent up to now is 14.4 secs Computing kpt #: 27 total cpu time spent up to now is 15.0 secs Computing kpt #: 28 total cpu time spent up to now is 15.5 secs Computing kpt #: 29 total cpu time spent up to now is 15.9 secs Computing kpt #: 30 total cpu time spent up to now is 16.3 secs Computing kpt #: 31 total cpu time spent up to now is 17.0 secs Computing kpt #: 32 total cpu time spent up to now is 17.4 secs Computing kpt #: 33 total cpu time spent up to now is 17.8 secs Computing kpt #: 34 total cpu time spent up to now is 18.5 secs Computing kpt #: 35 total cpu time spent up to now is 19.0 secs Computing kpt #: 36 total cpu time spent up to now is 19.6 secs Computing kpt #: 37 total cpu time spent up to now is 20.1 secs Computing kpt #: 38 total cpu time spent up to now is 20.6 secs Computing kpt #: 39 total cpu time spent up to now is 21.0 secs Computing kpt #: 40 total cpu time spent up to now is 21.5 secs Computing kpt #: 41 total cpu time spent up to now is 21.9 secs Computing kpt #: 42 total cpu time spent up to now is 22.3 secs Computing kpt #: 43 total cpu time spent up to now is 22.7 secs Computing kpt #: 44 total cpu time spent up to now is 23.2 secs Computing kpt #: 45 total cpu time spent up to now is 23.6 secs Computing kpt #: 46 total cpu time spent up to now is 24.0 secs Computing kpt #: 47 total cpu time spent up to now is 24.4 secs Computing kpt #: 48 total cpu time spent up to now is 24.8 secs Computing kpt #: 49 total cpu time spent up to now is 25.2 secs Computing kpt #: 50 total cpu time spent up to now is 25.5 secs Computing kpt #: 51 total cpu time spent up to now is 25.9 secs Computing kpt #: 52 total cpu time spent up to now is 26.2 secs Computing kpt #: 53 total cpu time spent up to now is 26.5 secs Computing kpt #: 54 total cpu time spent up to now is 26.8 secs Computing kpt #: 55 total cpu time spent up to now is 27.1 secs Computing kpt #: 56 total cpu time spent up to now is 27.4 secs Computing kpt #: 57 total cpu time spent up to now is 27.7 secs Computing kpt #: 58 total cpu time spent up to now is 28.0 secs Computing kpt #: 59 total cpu time spent up to now is 28.3 secs Computing kpt #: 60 total cpu time spent up to now is 28.6 secs Computing kpt #: 61 total cpu time spent up to now is 28.9 secs Computing kpt #: 62 total cpu time spent up to now is 29.2 secs Computing kpt #: 63 total cpu time spent up to now is 29.5 secs Computing kpt #: 64 total cpu time spent up to now is 29.8 secs Computing kpt #: 65 total cpu time spent up to now is 30.1 secs Computing kpt #: 66 total cpu time spent up to now is 30.4 secs Computing kpt #: 67 total cpu time spent up to now is 30.7 secs Computing kpt #: 68 total cpu time spent up to now is 31.0 secs Computing kpt #: 69 total cpu time spent up to now is 31.3 secs Computing kpt #: 70 total cpu time spent up to now is 31.6 secs Computing kpt #: 71 total cpu time spent up to now is 31.9 secs Computing kpt #: 72 total cpu time spent up to now is 32.2 secs Computing kpt #: 73 total cpu time spent up to now is 32.6 secs Computing kpt #: 74 total cpu time spent up to now is 32.9 secs Computing kpt #: 75 total cpu time spent up to now is 33.3 secs Computing kpt #: 76 total cpu time spent up to now is 33.6 secs Computing kpt #: 77 total cpu time spent up to now is 34.0 secs Computing kpt #: 78 total cpu time spent up to now is 34.3 secs Computing kpt #: 79 total cpu time spent up to now is 34.6 secs Computing kpt #: 80 total cpu time spent up to now is 35.0 secs Computing kpt #: 81 total cpu time spent up to now is 35.3 secs Computing kpt #: 82 total cpu time spent up to now is 35.7 secs Computing kpt #: 83 total cpu time spent up to now is 36.0 secs Computing kpt #: 84 total cpu time spent up to now is 36.4 secs Computing kpt #: 85 total cpu time spent up to now is 36.8 secs Computing kpt #: 86 total cpu time spent up to now is 37.1 secs Computing kpt #: 87 total cpu time spent up to now is 37.4 secs Computing kpt #: 88 total cpu time spent up to now is 37.8 secs Computing kpt #: 89 total cpu time spent up to now is 38.1 secs Computing kpt #: 90 total cpu time spent up to now is 38.4 secs Computing kpt #: 91 total cpu time spent up to now is 38.8 secs Computing kpt #: 92 total cpu time spent up to now is 39.1 secs Computing kpt #: 93 total cpu time spent up to now is 39.4 secs Computing kpt #: 94 total cpu time spent up to now is 39.7 secs Computing kpt #: 95 total cpu time spent up to now is 40.0 secs Computing kpt #: 96 total cpu time spent up to now is 40.3 secs Computing kpt #: 97 total cpu time spent up to now is 40.6 secs Computing kpt #: 98 total cpu time spent up to now is 40.9 secs Computing kpt #: 99 total cpu time spent up to now is 41.2 secs Computing kpt #: 100 total cpu time spent up to now is 41.5 secs Computing kpt #: 101 total cpu time spent up to now is 41.8 secs Computing kpt #: 102 total cpu time spent up to now is 42.1 secs Computing kpt #: 103 total cpu time spent up to now is 42.4 secs Computing kpt #: 104 total cpu time spent up to now is 42.7 secs Computing kpt #: 105 total cpu time spent up to now is 43.0 secs Computing kpt #: 106 total cpu time spent up to now is 43.3 secs Computing kpt #: 107 total cpu time spent up to now is 43.6 secs Computing kpt #: 108 total cpu time spent up to now is 43.8 secs Computing kpt #: 109 total cpu time spent up to now is 44.1 secs Computing kpt #: 110 total cpu time spent up to now is 44.4 secs Computing kpt #: 111 total cpu time spent up to now is 44.7 secs Computing kpt #: 112 total cpu time spent up to now is 45.0 secs Computing kpt #: 113 total cpu time spent up to now is 45.4 secs Computing kpt #: 114 total cpu time spent up to now is 45.7 secs Computing kpt #: 115 total cpu time spent up to now is 46.0 secs Computing kpt #: 116 total cpu time spent up to now is 46.3 secs Computing kpt #: 117 total cpu time spent up to now is 46.7 secs Computing kpt #: 118 total cpu time spent up to now is 47.1 secs Computing kpt #: 119 total cpu time spent up to now is 47.6 secs Computing kpt #: 120 total cpu time spent up to now is 48.1 secs Computing kpt #: 121 total cpu time spent up to now is 48.7 secs Computing kpt #: 122 total cpu time spent up to now is 49.1 secs Computing kpt #: 123 total cpu time spent up to now is 49.6 secs Computing kpt #: 124 total cpu time spent up to now is 50.0 secs Computing kpt #: 125 total cpu time spent up to now is 50.4 secs Computing kpt #: 126 total cpu time spent up to now is 50.9 secs Computing kpt #: 127 total cpu time spent up to now is 51.4 secs Computing kpt #: 128 total cpu time spent up to now is 51.9 secs Computing kpt #: 129 total cpu time spent up to now is 52.5 secs Computing kpt #: 130 total cpu time spent up to now is 53.0 secs Computing kpt #: 131 total cpu time spent up to now is 53.6 secs Computing kpt #: 132 total cpu time spent up to now is 54.2 secs Computing kpt #: 133 total cpu time spent up to now is 54.7 secs Computing kpt #: 134 total cpu time spent up to now is 55.3 secs Computing kpt #: 135 total cpu time spent up to now is 55.8 secs Computing kpt #: 136 total cpu time spent up to now is 56.4 secs Computing kpt #: 137 total cpu time spent up to now is 56.7 secs Computing kpt #: 138 total cpu time spent up to now is 57.1 secs Computing kpt #: 139 total cpu time spent up to now is 57.5 secs Computing kpt #: 140 total cpu time spent up to now is 57.8 secs Computing kpt #: 141 total cpu time spent up to now is 58.2 secs Computing kpt #: 142 total cpu time spent up to now is 58.8 secs Computing kpt #: 143 total cpu time spent up to now is 59.3 secs Computing kpt #: 144 total cpu time spent up to now is 59.9 secs Computing kpt #: 145 total cpu time spent up to now is 60.5 secs Computing kpt #: 146 total cpu time spent up to now is 61.0 secs Computing kpt #: 147 total cpu time spent up to now is 61.6 secs Computing kpt #: 148 total cpu time spent up to now is 62.1 secs Computing kpt #: 149 total cpu time spent up to now is 62.6 secs Computing kpt #: 150 total cpu time spent up to now is 63.0 secs Computing kpt #: 151 total cpu time spent up to now is 63.6 secs Computing kpt #: 152 total cpu time spent up to now is 64.1 secs Computing kpt #: 153 total cpu time spent up to now is 64.5 secs Computing kpt #: 154 total cpu time spent up to now is 65.0 secs Computing kpt #: 155 total cpu time spent up to now is 65.5 secs Computing kpt #: 156 total cpu time spent up to now is 65.9 secs Computing kpt #: 157 total cpu time spent up to now is 66.4 secs Computing kpt #: 158 total cpu time spent up to now is 66.8 secs Computing kpt #: 159 total cpu time spent up to now is 67.2 secs Computing kpt #: 160 total cpu time spent up to now is 67.6 secs Computing kpt #: 161 total cpu time spent up to now is 68.0 secs Computing kpt #: 162 total cpu time spent up to now is 68.4 secs Computing kpt #: 163 total cpu time spent up to now is 68.8 secs Computing kpt #: 164 total cpu time spent up to now is 69.2 secs Computing kpt #: 165 total cpu time spent up to now is 69.7 secs Computing kpt #: 166 total cpu time spent up to now is 70.1 secs Computing kpt #: 167 total cpu time spent up to now is 70.5 secs Computing kpt #: 168 total cpu time spent up to now is 70.9 secs Computing kpt #: 169 total cpu time spent up to now is 71.2 secs Computing kpt #: 170 total cpu time spent up to now is 71.6 secs Computing kpt #: 171 total cpu time spent up to now is 71.9 secs Computing kpt #: 172 total cpu time spent up to now is 72.3 secs Computing kpt #: 173 total cpu time spent up to now is 72.6 secs Computing kpt #: 174 total cpu time spent up to now is 73.0 secs Computing kpt #: 175 total cpu time spent up to now is 73.3 secs Computing kpt #: 176 total cpu time spent up to now is 73.6 secs Computing kpt #: 177 total cpu time spent up to now is 73.9 secs Computing kpt #: 178 total cpu time spent up to now is 74.3 secs Computing kpt #: 179 total cpu time spent up to now is 74.6 secs Computing kpt #: 180 total cpu time spent up to now is 74.9 secs Computing kpt #: 181 total cpu time spent up to now is 75.3 secs Computing kpt #: 182 total cpu time spent up to now is 75.6 secs Computing kpt #: 183 total cpu time spent up to now is 75.9 secs Computing kpt #: 184 total cpu time spent up to now is 76.2 secs Computing kpt #: 185 total cpu time spent up to now is 76.5 secs Computing kpt #: 186 total cpu time spent up to now is 76.9 secs Computing kpt #: 187 total cpu time spent up to now is 77.2 secs Computing kpt #: 188 total cpu time spent up to now is 77.5 secs Computing kpt #: 189 total cpu time spent up to now is 77.9 secs Computing kpt #: 190 total cpu time spent up to now is 78.3 secs Computing kpt #: 191 total cpu time spent up to now is 78.6 secs Computing kpt #: 192 total cpu time spent up to now is 79.0 secs Computing kpt #: 193 total cpu time spent up to now is 79.4 secs Computing kpt #: 194 total cpu time spent up to now is 79.9 secs Computing kpt #: 195 total cpu time spent up to now is 80.3 secs Computing kpt #: 196 total cpu time spent up to now is 80.7 secs Computing kpt #: 197 total cpu time spent up to now is 81.3 secs Computing kpt #: 198 total cpu time spent up to now is 81.8 secs Computing kpt #: 199 total cpu time spent up to now is 82.4 secs Computing kpt #: 200 total cpu time spent up to now is 83.1 secs Computing kpt #: 201 total cpu time spent up to now is 83.7 secs Computing kpt #: 202 total cpu time spent up to now is 84.1 secs Computing kpt #: 203 total cpu time spent up to now is 84.5 secs Computing kpt #: 204 total cpu time spent up to now is 84.9 secs Computing kpt #: 205 total cpu time spent up to now is 85.2 secs Computing kpt #: 206 total cpu time spent up to now is 85.5 secs Computing kpt #: 207 total cpu time spent up to now is 85.8 secs Computing kpt #: 208 total cpu time spent up to now is 86.1 secs Computing kpt #: 209 total cpu time spent up to now is 86.4 secs Computing kpt #: 210 total cpu time spent up to now is 86.7 secs Computing kpt #: 211 total cpu time spent up to now is 87.0 secs Computing kpt #: 212 total cpu time spent up to now is 87.3 secs Computing kpt #: 213 total cpu time spent up to now is 87.6 secs Computing kpt #: 214 total cpu time spent up to now is 88.0 secs Computing kpt #: 215 total cpu time spent up to now is 88.5 secs Computing kpt #: 216 total cpu time spent up to now is 89.0 secs Computing kpt #: 217 total cpu time spent up to now is 89.6 secs Computing kpt #: 218 total cpu time spent up to now is 90.2 secs Computing kpt #: 219 total cpu time spent up to now is 90.9 secs Computing kpt #: 220 total cpu time spent up to now is 91.3 secs Computing kpt #: 221 total cpu time spent up to now is 91.7 secs Computing kpt #: 222 total cpu time spent up to now is 92.1 secs Computing kpt #: 223 total cpu time spent up to now is 92.5 secs Computing kpt #: 224 total cpu time spent up to now is 92.8 secs Computing kpt #: 225 total cpu time spent up to now is 93.2 secs Computing kpt #: 226 total cpu time spent up to now is 93.6 secs Computing kpt #: 227 total cpu time spent up to now is 93.9 secs Computing kpt #: 228 total cpu time spent up to now is 94.2 secs Computing kpt #: 229 total cpu time spent up to now is 94.6 secs Computing kpt #: 230 total cpu time spent up to now is 94.9 secs Computing kpt #: 231 total cpu time spent up to now is 95.2 secs Computing kpt #: 232 total cpu time spent up to now is 95.5 secs Computing kpt #: 233 total cpu time spent up to now is 95.8 secs Computing kpt #: 234 total cpu time spent up to now is 96.1 secs Computing kpt #: 235 total cpu time spent up to now is 96.4 secs Computing kpt #: 236 total cpu time spent up to now is 96.7 secs Computing kpt #: 237 total cpu time spent up to now is 96.9 secs Computing kpt #: 238 total cpu time spent up to now is 97.2 secs Computing kpt #: 239 total cpu time spent up to now is 97.5 secs Computing kpt #: 240 total cpu time spent up to now is 97.8 secs Computing kpt #: 241 total cpu time spent up to now is 98.0 secs Computing kpt #: 242 total cpu time spent up to now is 98.3 secs Computing kpt #: 243 total cpu time spent up to now is 98.6 secs Computing kpt #: 244 total cpu time spent up to now is 98.9 secs Computing kpt #: 245 total cpu time spent up to now is 99.2 secs Computing kpt #: 246 total cpu time spent up to now is 99.4 secs Computing kpt #: 247 total cpu time spent up to now is 99.7 secs Computing kpt #: 248 total cpu time spent up to now is 100.0 secs Computing kpt #: 249 total cpu time spent up to now is 100.3 secs Computing kpt #: 250 total cpu time spent up to now is 100.6 secs Computing kpt #: 251 total cpu time spent up to now is 100.9 secs Computing kpt #: 252 total cpu time spent up to now is 101.2 secs Computing kpt #: 253 total cpu time spent up to now is 101.5 secs Computing kpt #: 254 total cpu time spent up to now is 101.7 secs Computing kpt #: 255 total cpu time spent up to now is 102.1 secs Computing kpt #: 256 total cpu time spent up to now is 102.4 secs Computing kpt #: 257 total cpu time spent up to now is 102.8 secs Computing kpt #: 258 total cpu time spent up to now is 103.1 secs Computing kpt #: 259 total cpu time spent up to now is 103.5 secs Computing kpt #: 260 total cpu time spent up to now is 103.9 secs Computing kpt #: 261 total cpu time spent up to now is 104.3 secs Computing kpt #: 262 total cpu time spent up to now is 104.7 secs Computing kpt #: 263 total cpu time spent up to now is 105.1 secs Computing kpt #: 264 total cpu time spent up to now is 105.5 secs Computing kpt #: 265 total cpu time spent up to now is 105.9 secs Computing kpt #: 266 total cpu time spent up to now is 106.3 secs Computing kpt #: 267 total cpu time spent up to now is 106.7 secs Computing kpt #: 268 total cpu time spent up to now is 107.2 secs Computing kpt #: 269 total cpu time spent up to now is 107.5 secs Computing kpt #: 270 total cpu time spent up to now is 107.8 secs Computing kpt #: 271 total cpu time spent up to now is 108.0 secs Computing kpt #: 272 total cpu time spent up to now is 108.3 secs Computing kpt #: 273 total cpu time spent up to now is 108.6 secs Computing kpt #: 274 total cpu time spent up to now is 108.9 secs Computing kpt #: 275 total cpu time spent up to now is 109.2 secs Computing kpt #: 276 total cpu time spent up to now is 109.5 secs Computing kpt #: 277 total cpu time spent up to now is 109.7 secs Computing kpt #: 278 total cpu time spent up to now is 110.0 secs Computing kpt #: 279 total cpu time spent up to now is 110.3 secs Computing kpt #: 280 total cpu time spent up to now is 110.5 secs Computing kpt #: 281 total cpu time spent up to now is 110.8 secs Computing kpt #: 282 total cpu time spent up to now is 111.1 secs Computing kpt #: 283 total cpu time spent up to now is 111.4 secs Computing kpt #: 284 total cpu time spent up to now is 111.6 secs Computing kpt #: 285 total cpu time spent up to now is 111.9 secs Computing kpt #: 286 total cpu time spent up to now is 112.2 secs Computing kpt #: 287 total cpu time spent up to now is 112.5 secs Computing kpt #: 288 total cpu time spent up to now is 112.7 secs Computing kpt #: 289 total cpu time spent up to now is 113.0 secs Computing kpt #: 290 total cpu time spent up to now is 113.3 secs Computing kpt #: 291 total cpu time spent up to now is 113.6 secs Computing kpt #: 292 total cpu time spent up to now is 113.9 secs Computing kpt #: 293 total cpu time spent up to now is 114.2 secs Computing kpt #: 294 total cpu time spent up to now is 114.5 secs Computing kpt #: 295 total cpu time spent up to now is 114.7 secs Computing kpt #: 296 total cpu time spent up to now is 115.1 secs Computing kpt #: 297 total cpu time spent up to now is 115.4 secs Computing kpt #: 298 total cpu time spent up to now is 115.8 secs Computing kpt #: 299 total cpu time spent up to now is 116.2 secs Computing kpt #: 300 total cpu time spent up to now is 116.6 secs Computing kpt #: 301 total cpu time spent up to now is 117.0 secs Computing kpt #: 302 total cpu time spent up to now is 117.5 secs Computing kpt #: 303 total cpu time spent up to now is 117.8 secs Computing kpt #: 304 total cpu time spent up to now is 118.2 secs Computing kpt #: 305 total cpu time spent up to now is 118.5 secs Computing kpt #: 306 total cpu time spent up to now is 118.8 secs ethr = 2.50E-08, avg # of iterations = 27.1 total cpu time spent up to now is 118.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -67.3168 -67.3168 -34.2678 -34.2678 -33.9803 -33.9803 -33.9803 -33.9803 -18.5162 -18.5162 -16.2957 -16.2957 -15.8605 -15.8605 -15.8605 -15.8605 -3.1756 -3.1756 -2.3887 -2.3887 -2.3887 -2.3887 1.3887 1.3887 1.4504 1.4504 1.4504 1.4504 2.9273 2.9273 2.9273 2.9273 2.9563 2.9563 3.3321 3.3321 3.4433 3.4433 3.4433 3.4433 11.2025 11.2025 13.4490 13.4490 13.4490 13.4490 16.1360 16.1360 k = 0.0000 0.0125-0.0000 ( 3295 PWs) bands (ev): -67.3168 -67.3168 -34.2679 -34.2679 -33.9804 -33.9804 -33.9803 -33.9803 -18.5160 -18.5160 -16.2957 -16.2957 -15.8607 -15.8607 -15.8605 -15.8605 -3.1754 -3.1754 -2.3885 -2.3885 -2.3884 -2.3884 1.3886 1.3886 1.4501 1.4501 1.4503 1.4503 2.9268 2.9268 2.9269 2.9269 2.9559 2.9559 3.3313 3.3313 3.4419 3.4419 3.4429 3.4429 11.2057 11.2057 13.4507 13.4507 13.4515 13.4515 16.1370 16.1370 k = 0.0000 0.0250-0.0000 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2679 -34.2679 -33.9805 -33.9805 -33.9804 -33.9804 -18.5153 -18.5153 -16.2958 -16.2958 -15.8613 -15.8613 -15.8605 -15.8605 -3.1748 -3.1748 -2.3878 -2.3878 -2.3874 -2.3874 1.3883 1.3883 1.4495 1.4495 1.4498 1.4498 2.9255 2.9255 2.9257 2.9257 2.9546 2.9546 3.3288 3.3288 3.4380 3.4380 3.4416 3.4416 11.2150 11.2150 13.4557 13.4557 13.4591 13.4591 16.1401 16.1401 k = 0.0000 0.0375-0.0000 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2679 -34.2679 -33.9805 -33.9805 -33.9804 -33.9804 -18.5143 -18.5143 -16.2959 -16.2959 -15.8623 -15.8623 -15.8604 -15.8604 -3.1739 -3.1739 -2.3868 -2.3868 -2.3858 -2.3858 1.3880 1.3880 1.4486 1.4486 1.4493 1.4493 2.9236 2.9236 2.9239 2.9239 2.9528 2.9528 3.3245 3.3245 3.4316 3.4316 3.4396 3.4396 11.2306 11.2306 13.4641 13.4641 13.4716 13.4716 16.1451 16.1452 k = 0.0000 0.0500-0.0000 ( 3327 PWs) bands (ev): -67.3168 -67.3168 -34.2680 -34.2680 -33.9805 -33.9805 -33.9804 -33.9804 -18.5127 -18.5127 -16.2960 -16.2960 -15.8636 -15.8636 -15.8604 -15.8604 -3.1725 -3.1725 -2.3852 -2.3852 -2.3836 -2.3836 1.3876 1.3876 1.4475 1.4475 1.4484 1.4484 2.9208 2.9208 2.9214 2.9214 2.9502 2.9502 3.3182 3.3182 3.4230 3.4230 3.4367 3.4367 11.2522 11.2522 13.4758 13.4758 13.4891 13.4891 16.1523 16.1525 k = 0.0000 0.0625-0.0000 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2680 -34.2680 -33.9806 -33.9806 -33.9804 -33.9804 -18.5108 -18.5108 -16.2961 -16.2961 -15.8653 -15.8653 -15.8602 -15.8602 -3.1708 -3.1708 -2.3833 -2.3833 -2.3807 -2.3807 1.3872 1.3872 1.4461 1.4461 1.4473 1.4473 2.9174 2.9174 2.9183 2.9183 2.9469 2.9469 3.3096 3.3096 3.4127 3.4127 3.4330 3.4330 11.2799 11.2799 13.4907 13.4907 13.5114 13.5114 16.1613 16.1616 k = 0.0000 0.0750-0.0000 ( 3319 PWs) bands (ev): -67.3168 -67.3168 -34.2680 -34.2680 -33.9806 -33.9806 -33.9804 -33.9804 -18.5085 -18.5085 -16.2963 -16.2963 -15.8673 -15.8673 -15.8601 -15.8601 -3.1688 -3.1688 -2.3810 -2.3810 -2.3772 -2.3772 1.3866 1.3866 1.4444 1.4444 1.4461 1.4461 2.9133 2.9133 2.9145 2.9145 2.9431 2.9431 3.2983 3.2983 3.4012 3.4012 3.4285 3.4285 11.3134 11.3134 13.5088 13.5088 13.5386 13.5386 16.1721 16.1721 k = 0.0000 0.0875-0.0000 ( 3319 PWs) bands (ev): -67.3168 -67.3168 -34.2680 -34.2680 -33.9807 -33.9807 -33.9804 -33.9804 -18.5057 -18.5057 -16.2966 -16.2966 -15.8697 -15.8697 -15.8599 -15.8599 -3.1663 -3.1663 -2.3783 -2.3783 -2.3731 -2.3731 1.3858 1.3858 1.4424 1.4424 1.4445 1.4445 2.9085 2.9085 2.9103 2.9103 2.9386 2.9386 3.2839 3.2839 3.3890 3.3890 3.4233 3.4233 11.3527 11.3527 13.5300 13.5300 13.5705 13.5705 16.1852 16.1857 k = 0.0000 0.1000-0.0000 ( 3335 PWs) bands (ev): -67.3168 -67.3168 -34.2681 -34.2681 -33.9808 -33.9808 -33.9804 -33.9804 -18.5026 -18.5026 -16.2969 -16.2969 -15.8724 -15.8724 -15.8598 -15.8598 -3.1636 -3.1636 -2.3752 -2.3752 -2.3685 -2.3685 1.3849 1.3849 1.4402 1.4402 1.4425 1.4425 2.9030 2.9030 2.9053 2.9053 2.9336 2.9336 3.2660 3.2660 3.3765 3.3765 3.4173 3.4173 11.3974 11.3974 13.5541 13.5541 13.6069 13.6069 16.1999 16.2004 k = 0.0000 0.1125-0.0000 ( 3335 PWs) bands (ev): -67.3168 -67.3168 -34.2682 -34.2682 -33.9809 -33.9809 -33.9804 -33.9804 -18.4991 -18.4991 -16.2973 -16.2973 -15.8753 -15.8753 -15.8596 -15.8596 -3.1605 -3.1605 -2.3717 -2.3717 -2.3633 -2.3633 1.3840 1.3840 1.4378 1.4378 1.4404 1.4404 2.8969 2.8969 2.9001 2.9001 2.9283 2.9283 3.2445 3.2445 3.3643 3.3643 3.4105 3.4105 11.4474 11.4474 13.5811 13.5811 13.6478 13.6478 16.2164 16.2167 k = 0.0000 0.1250-0.0000 ( 3327 PWs) bands (ev): -67.3168 -67.3168 -34.2682 -34.2682 -33.9810 -33.9810 -33.9804 -33.9804 -18.4952 -18.4952 -16.2978 -16.2978 -15.8785 -15.8785 -15.8593 -15.8593 -3.1572 -3.1572 -2.3679 -2.3679 -2.3576 -2.3576 1.3830 1.3830 1.4352 1.4352 1.4380 1.4380 2.8902 2.8902 2.8945 2.8945 2.9227 2.9227 3.2196 3.2196 3.3524 3.3524 3.4030 3.4030 11.5026 11.5026 13.6109 13.6109 13.6930 13.6930 16.2345 16.2346 k = 0.0000 0.1375-0.0000 ( 3327 PWs) bands (ev): -67.3168 -67.3168 -34.2683 -34.2683 -33.9811 -33.9811 -33.9804 -33.9804 -18.4910 -18.4910 -16.2984 -16.2984 -15.8819 -15.8819 -15.8591 -15.8591 -3.1535 -3.1535 -2.3637 -2.3637 -2.3514 -2.3514 1.3820 1.3820 1.4325 1.4325 1.4352 1.4352 2.8829 2.8829 2.8887 2.8887 2.9168 2.9168 3.1912 3.1912 3.3407 3.3407 3.3948 3.3948 11.5625 11.5625 13.6432 13.6432 13.7422 13.7422 16.2540 16.2541 k = 0.0000 0.1500-0.0000 ( 3327 PWs) bands (ev): -67.3168 -67.3168 -34.2683 -34.2683 -33.9813 -33.9813 -33.9804 -33.9804 -18.4865 -18.4865 -16.2990 -16.2990 -15.8856 -15.8856 -15.8588 -15.8588 -3.1496 -3.1496 -2.3593 -2.3593 -2.3447 -2.3447 1.3808 1.3808 1.4296 1.4296 1.4322 1.4322 2.8751 2.8751 2.8826 2.8826 2.9108 2.9108 3.1599 3.1599 3.3291 3.3291 3.3859 3.3859 11.6271 11.6271 13.6780 13.6780 13.7952 13.7952 16.2746 16.2754 k = 0.0000 0.1625-0.0000 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2684 -34.2684 -33.9814 -33.9814 -33.9804 -33.9804 -18.4817 -18.4817 -16.2998 -16.2998 -15.8893 -15.8893 -15.8585 -15.8585 -3.1455 -3.1455 -2.3545 -2.3545 -2.3376 -2.3376 1.3797 1.3797 1.4267 1.4267 1.4288 1.4288 2.8668 2.8668 2.8764 2.8764 2.9048 2.9048 3.1261 3.1261 3.3176 3.3176 3.3764 3.3764 11.6960 11.6960 13.7151 13.7151 13.8517 13.8517 16.2966 16.2982 k = 0.0000 0.1750-0.0000 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2684 -34.2684 -33.9816 -33.9816 -33.9804 -33.9804 -18.4767 -18.4767 -16.3008 -16.3008 -15.8932 -15.8932 -15.8582 -15.8582 -3.1411 -3.1411 -2.3495 -2.3495 -2.3301 -2.3301 1.3785 1.3785 1.4238 1.4238 1.4250 1.4250 2.8580 2.8580 2.8701 2.8701 2.8989 2.8989 3.0900 3.0900 3.3059 3.3059 3.3662 3.3662 11.7689 11.7689 13.7542 13.7542 13.9113 13.9113 16.3192 16.3192 k = 0.0000 0.1875-0.0000 ( 3335 PWs) bands (ev): -67.3168 -67.3168 -34.2685 -34.2685 -33.9817 -33.9817 -33.9804 -33.9804 -18.4714 -18.4714 -16.3018 -16.3018 -15.8972 -15.8972 -15.8579 -15.8579 -3.1366 -3.1366 -2.3442 -2.3442 -2.3223 -2.3223 1.3773 1.3773 1.4207 1.4207 1.4210 1.4210 2.8489 2.8489 2.8639 2.8639 2.8932 2.8932 3.0519 3.0519 3.2941 3.2941 3.3554 3.3554 11.8456 11.8456 13.7952 13.7952 13.9737 13.9737 16.3429 16.3430 k = 0.0000 0.2000-0.0000 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2686 -34.2686 -33.9819 -33.9819 -33.9804 -33.9804 -18.4659 -18.4659 -16.3030 -16.3030 -15.9013 -15.9013 -15.8576 -15.8576 -3.1319 -3.1319 -2.3387 -2.3387 -2.3141 -2.3141 1.3763 1.3763 1.4166 1.4166 1.4177 1.4177 2.8395 2.8395 2.8579 2.8579 2.8878 2.8878 3.0123 3.0123 3.2821 3.2821 3.3441 3.3441 11.9259 11.9259 13.8378 13.8378 14.0384 14.0384 16.3674 16.3674 k = 0.0000 0.2125-0.0000 ( 3331 PWs) bands (ev): -67.3168 -67.3168 -34.2687 -34.2687 -33.9821 -33.9821 -33.9804 -33.9804 -18.4603 -18.4603 -16.3043 -16.3043 -15.9054 -15.9054 -15.8573 -15.8573 -3.1271 -3.1271 -2.3331 -2.3331 -2.3056 -2.3056 1.3752 1.3752 1.4118 1.4118 1.4148 1.4148 2.8297 2.8297 2.8520 2.8520 2.8827 2.8827 2.9714 2.9714 3.2698 3.2698 3.3322 3.3322 12.0092 12.0092 13.8819 13.8819 14.1048 14.1048 16.3924 16.3924 k = 0.0000 0.2250-0.0000 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2687 -34.2687 -33.9822 -33.9822 -33.9803 -33.9803 -18.4545 -18.4545 -16.3058 -16.3058 -15.9094 -15.9094 -15.8570 -15.8570 -3.1222 -3.1222 -2.3273 -2.3273 -2.2970 -2.2970 1.3741 1.3741 1.4068 1.4068 1.4120 1.4120 2.8197 2.8197 2.8464 2.8464 2.8781 2.8781 2.9295 2.9295 3.2573 3.2573 3.3199 3.3199 12.0955 12.0955 13.9271 13.9271 14.1723 14.1723 16.4178 16.4178 k = 0.0000 0.2375-0.0000 ( 3331 PWs) bands (ev): -67.3168 -67.3168 -34.2688 -34.2688 -33.9824 -33.9824 -33.9804 -33.9804 -18.4485 -18.4485 -16.3074 -16.3074 -15.9134 -15.9134 -15.8566 -15.8566 -3.1172 -3.1172 -2.3214 -2.3214 -2.2882 -2.2882 1.3730 1.3730 1.4014 1.4014 1.4094 1.4094 2.8096 2.8096 2.8411 2.8411 2.8739 2.8739 2.8868 2.8868 3.2444 3.2444 3.3070 3.3070 12.1844 12.1844 13.9733 13.9733 14.2403 14.2403 16.4434 16.4434 k = 0.0000 0.2500-0.0000 ( 3331 PWs) bands (ev): -67.3168 -67.3168 -34.2689 -34.2689 -33.9826 -33.9826 -33.9803 -33.9803 -18.4426 -18.4426 -16.3092 -16.3092 -15.9174 -15.9174 -15.8563 -15.8563 -3.1121 -3.1121 -2.3154 -2.3154 -2.2792 -2.2792 1.3719 1.3719 1.3957 1.3957 1.4072 1.4072 2.7994 2.7994 2.8352 2.8352 2.8447 2.8447 2.8704 2.8704 3.2313 3.2313 3.2937 3.2937 12.2757 12.2757 14.0202 14.0202 14.3079 14.3079 16.4692 16.4692 k = 0.0000 0.2625-0.0000 ( 3331 PWs) bands (ev): -67.3168 -67.3168 -34.2690 -34.2690 -33.9827 -33.9827 -33.9803 -33.9803 -18.4365 -18.4365 -16.3111 -16.3111 -15.9212 -15.9212 -15.8560 -15.8560 -3.1071 -3.1071 -2.3093 -2.3093 -2.2702 -2.2702 1.3707 1.3707 1.3898 1.3898 1.4055 1.4055 2.7893 2.7893 2.7992 2.7992 2.8329 2.8329 2.8676 2.8676 3.2179 3.2179 3.2801 3.2801 12.3690 12.3690 14.0675 14.0675 14.3742 14.3742 16.4949 16.4949 k = 0.0000 0.2750-0.0000 ( 3338 PWs) bands (ev): -67.3168 -67.3168 -34.2691 -34.2691 -33.9829 -33.9829 -33.9803 -33.9803 -18.4305 -18.4305 -16.3132 -16.3132 -15.9250 -15.9250 -15.8556 -15.8556 -3.1020 -3.1020 -2.3033 -2.3033 -2.2612 -2.2612 1.3691 1.3691 1.3836 1.3836 1.4044 1.4044 2.7558 2.7558 2.7792 2.7792 2.8290 2.8290 2.8653 2.8653 3.2044 3.2044 3.2662 3.2662 12.4641 12.4641 14.1149 14.1149 14.4382 14.4382 16.5203 16.5203 k = 0.0000 0.2875-0.0000 ( 3342 PWs) bands (ev): -67.3168 -67.3168 -34.2692 -34.2692 -33.9831 -33.9831 -33.9803 -33.9803 -18.4245 -18.4245 -16.3153 -16.3153 -15.9285 -15.9285 -15.8553 -15.8553 -3.0970 -3.0970 -2.2973 -2.2973 -2.2522 -2.2522 1.3671 1.3671 1.3773 1.3773 1.4042 1.4042 2.7123 2.7123 2.7693 2.7693 2.8260 2.8260 2.8639 2.8639 3.1907 3.1907 3.2518 3.2518 12.5606 12.5606 14.1621 14.1621 14.4988 14.4988 16.5454 16.5454 k = 0.0000 0.3000-0.0000 ( 3342 PWs) bands (ev): -67.3168 -67.3168 -34.2693 -34.2693 -33.9833 -33.9833 -33.9803 -33.9803 -18.4186 -18.4186 -16.3176 -16.3176 -15.9319 -15.9319 -15.8550 -15.8550 -3.0921 -3.0921 -2.2913 -2.2913 -2.2433 -2.2433 1.3648 1.3648 1.3708 1.3708 1.4050 1.4050 2.6690 2.6690 2.7596 2.7596 2.8237 2.8237 2.8633 2.8633 3.1768 3.1768 3.2373 3.2373 12.6583 12.6583 14.2089 14.2089 14.5548 14.5548 16.5699 16.5699 k = 0.0000 0.3125-0.0000 ( 3350 PWs) bands (ev): -67.3168 -67.3168 -34.2693 -34.2693 -33.9834 -33.9834 -33.9803 -33.9803 -18.4128 -18.4128 -16.3200 -16.3200 -15.9351 -15.9351 -15.8547 -15.8547 -3.0874 -3.0874 -2.2855 -2.2855 -2.2346 -2.2346 1.3620 1.3620 1.3642 1.3642 1.4066 1.4066 2.6266 2.6266 2.7501 2.7501 2.8221 2.8221 2.8635 2.8635 3.1629 3.1629 3.2226 3.2226 12.7569 12.7569 14.2549 14.2549 14.6052 14.6052 16.5937 16.5937 k = 0.0000 0.3250-0.0000 ( 3350 PWs) bands (ev): -67.3168 -67.3168 -34.2694 -34.2694 -33.9836 -33.9836 -33.9803 -33.9803 -18.4071 -18.4071 -16.3223 -16.3223 -15.9381 -15.9381 -15.8544 -15.8544 -3.0827 -3.0827 -2.2798 -2.2798 -2.2261 -2.2261 1.3577 1.3577 1.3589 1.3589 1.4091 1.4091 2.5850 2.5850 2.7410 2.7410 2.8211 2.8211 2.8644 2.8644 3.1489 3.1489 3.2077 3.2077 12.8560 12.8560 14.2999 14.2999 14.6488 14.6488 16.6168 16.6168 k = 0.0000 0.3375-0.0000 ( 3350 PWs) bands (ev): -67.3168 -67.3168 -34.2695 -34.2695 -33.9837 -33.9837 -33.9803 -33.9803 -18.4017 -18.4017 -16.3248 -16.3248 -15.9409 -15.9409 -15.8541 -15.8541 -3.0783 -3.0783 -2.2743 -2.2743 -2.2179 -2.2179 1.3512 1.3512 1.3556 1.3556 1.4126 1.4126 2.5446 2.5446 2.7322 2.7322 2.8210 2.8210 2.8662 2.8662 3.1351 3.1351 3.1928 3.1928 12.9555 12.9555 14.3434 14.3434 14.6845 14.6845 16.6388 16.6389 k = 0.0000 0.3500-0.0000 ( 3350 PWs) bands (ev): -67.3168 -67.3168 -34.2695 -34.2695 -33.9839 -33.9839 -33.9803 -33.9803 -18.3964 -18.3964 -16.3272 -16.3272 -15.9435 -15.9435 -15.8538 -15.8538 -3.0740 -3.0740 -2.2690 -2.2690 -2.2100 -2.2100 1.3448 1.3448 1.3521 1.3521 1.4167 1.4167 2.5054 2.5054 2.7238 2.7238 2.8215 2.8215 2.8688 2.8688 3.1213 3.1213 3.1779 3.1779 13.0549 13.0549 14.3853 14.3853 14.7116 14.7116 16.6598 16.6598 k = 0.0000 0.3625-0.0000 ( 3346 PWs) bands (ev): -67.3168 -67.3168 -34.2696 -34.2696 -33.9840 -33.9840 -33.9803 -33.9803 -18.3915 -18.3915 -16.3296 -16.3296 -15.9459 -15.9459 -15.8535 -15.8535 -3.0700 -3.0700 -2.2640 -2.2640 -2.2025 -2.2025 1.3385 1.3385 1.3486 1.3486 1.4214 1.4214 2.4680 2.4680 2.7160 2.7160 2.8227 2.8227 2.8722 2.8722 3.1077 3.1077 3.1630 3.1630 13.1539 13.1539 14.4253 14.4253 14.7294 14.7294 16.6795 16.6795 k = 0.0000 0.3750-0.0000 ( 3346 PWs) bands (ev): -67.3168 -67.3168 -34.2697 -34.2697 -33.9841 -33.9841 -33.9803 -33.9803 -18.3868 -18.3868 -16.3319 -16.3319 -15.9480 -15.9480 -15.8533 -15.8533 -3.0662 -3.0662 -2.2592 -2.2592 -2.1955 -2.1955 1.3326 1.3326 1.3451 1.3451 1.4267 1.4267 2.4323 2.4323 2.7086 2.7086 2.8246 2.8246 2.8763 2.8763 3.0944 3.0944 3.1483 3.1483 13.2521 13.2521 14.4629 14.4629 14.7376 14.7376 16.6979 16.6979 k = 0.0000 0.3875-0.0000 ( 3346 PWs) bands (ev): -67.3168 -67.3168 -34.2697 -34.2697 -33.9842 -33.9842 -33.9803 -33.9803 -18.3824 -18.3824 -16.3341 -16.3341 -15.9500 -15.9500 -15.8530 -15.8530 -3.0627 -3.0627 -2.2548 -2.2548 -2.1889 -2.1889 1.3269 1.3269 1.3417 1.3417 1.4323 1.4323 2.3988 2.3988 2.7019 2.7019 2.8270 2.8270 2.8811 2.8811 3.0815 3.0815 3.1338 3.1338 13.3490 13.3490 14.4979 14.4979 14.7363 14.7363 16.7149 16.7149 k = 0.0000 0.4000-0.0000 ( 3338 PWs) bands (ev): -67.3168 -67.3168 -34.2697 -34.2697 -33.9843 -33.9843 -33.9803 -33.9803 -18.3784 -18.3784 -16.3362 -16.3362 -15.9516 -15.9516 -15.8528 -15.8528 -3.0595 -3.0595 -2.2508 -2.2508 -2.1829 -2.1829 1.3217 1.3217 1.3385 1.3385 1.4381 1.4381 2.3676 2.3676 2.6958 2.6958 2.8300 2.8300 2.8865 2.8865 3.0691 3.0691 3.1196 3.1196 13.4441 13.4441 14.5301 14.5301 14.7257 14.7257 16.7304 16.7304 k = 0.0000 0.4125-0.0000 ( 3330 PWs) bands (ev): -67.3168 -67.3168 -34.2698 -34.2698 -33.9844 -33.9844 -33.9803 -33.9803 -18.3748 -18.3748 -16.3382 -16.3382 -15.9531 -15.9531 -15.8526 -15.8526 -3.0566 -3.0566 -2.2472 -2.2472 -2.1775 -2.1775 1.3168 1.3168 1.3355 1.3355 1.4439 1.4439 2.3392 2.3392 2.6903 2.6903 2.8333 2.8333 2.8924 2.8924 3.0575 3.0575 3.1061 3.1061 13.5367 13.5367 14.5592 14.5592 14.7066 14.7066 16.7442 16.7442 k = 0.0000 0.4250-0.0000 ( 3338 PWs) bands (ev): -67.3168 -67.3168 -34.2698 -34.2698 -33.9845 -33.9845 -33.9803 -33.9803 -18.3717 -18.3717 -16.3399 -16.3399 -15.9544 -15.9544 -15.8525 -15.8525 -3.0541 -3.0541 -2.2440 -2.2440 -2.1727 -2.1727 1.3125 1.3125 1.3327 1.3327 1.4495 1.4495 2.3137 2.3137 2.6854 2.6854 2.8369 2.8369 2.8986 2.8986 3.0465 3.0465 3.0931 3.0931 13.6260 13.6260 14.5850 14.5850 14.6802 14.6802 16.7564 16.7564 k = 0.0000 0.4375-0.0000 ( 3354 PWs) bands (ev): -67.3168 -67.3168 -34.2699 -34.2699 -33.9846 -33.9846 -33.9803 -33.9803 -18.3690 -18.3690 -16.3415 -16.3415 -15.9555 -15.9555 -15.8524 -15.8524 -3.0519 -3.0519 -2.2412 -2.2412 -2.1686 -2.1686 1.3086 1.3086 1.3303 1.3303 1.4548 1.4548 2.2914 2.2914 2.6812 2.6812 2.8405 2.8405 2.9050 2.9050 3.0366 3.0366 3.0809 3.0809 13.7106 13.7106 14.6072 14.6072 14.6478 14.6478 16.7667 16.7668 k = 0.0000 0.4500-0.0000 ( 3346 PWs) bands (ev): -67.3168 -67.3168 -34.2699 -34.2699 -33.9846 -33.9846 -33.9803 -33.9803 -18.3667 -18.3667 -16.3427 -16.3427 -15.9564 -15.9564 -15.8523 -15.8523 -3.0501 -3.0501 -2.2389 -2.2389 -2.1652 -2.1652 1.3055 1.3055 1.3283 1.3283 1.4595 1.4595 2.2728 2.2728 2.6777 2.6777 2.8441 2.8441 2.9113 2.9113 3.0281 3.0281 3.0701 3.0701 13.7889 13.7889 14.6117 14.6117 14.6256 14.6256 16.7754 16.7754 k = 0.0000 0.4625-0.0000 ( 3354 PWs) bands (ev): -67.3168 -67.3168 -34.2699 -34.2699 -33.9847 -33.9847 -33.9803 -33.9803 -18.3649 -18.3649 -16.3438 -16.3438 -15.9571 -15.9571 -15.8522 -15.8522 -3.0487 -3.0487 -2.2372 -2.2372 -2.1625 -2.1625 1.3030 1.3030 1.3266 1.3266 1.4633 1.4633 2.2579 2.2579 2.6750 2.6750 2.8472 2.8472 2.9170 2.9170 3.0209 3.0209 3.0607 3.0607 13.8582 13.8582 14.5747 14.5747 14.6401 14.6401 16.7821 16.7822 k = 0.0000 0.4750-0.0000 ( 3362 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9803 -33.9803 -18.3636 -18.3636 -16.3445 -16.3445 -15.9576 -15.9576 -15.8521 -15.8521 -3.0477 -3.0477 -2.2359 -2.2359 -2.1606 -2.1606 1.3012 1.3012 1.3255 1.3255 1.4662 1.4662 2.2471 2.2471 2.6729 2.6729 2.8497 2.8497 2.9217 2.9217 3.0156 3.0156 3.0533 3.0533 13.9145 13.9145 14.5413 14.5413 14.6505 14.6505 16.7869 16.7869 k = 0.0000 0.4875-0.0000 ( 3362 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9803 -33.9803 -18.3629 -18.3629 -16.3450 -16.3450 -15.9578 -15.9578 -15.8521 -15.8521 -3.0471 -3.0471 -2.2351 -2.2351 -2.1594 -2.1594 1.3001 1.3001 1.3248 1.3248 1.4680 1.4680 2.2406 2.2406 2.6718 2.6718 2.8514 2.8514 2.9248 2.9248 3.0122 3.0122 3.0486 3.0486 13.9523 13.9523 14.5171 14.5171 14.6568 14.6568 16.7898 16.7899 k = 0.0000 0.5000-0.0000 ( 3362 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9803 -33.9803 -18.3626 -18.3626 -16.3451 -16.3451 -15.9579 -15.9579 -15.8521 -15.8521 -3.0469 -3.0469 -2.2348 -2.2348 -2.1590 -2.1590 1.2997 1.2997 1.3245 1.3245 1.4686 1.4686 2.2384 2.2384 2.6714 2.6714 2.8519 2.8519 2.9259 2.9259 3.0111 3.0111 3.0470 3.0470 13.9658 13.9658 14.5081 14.5081 14.6589 14.6589 16.7908 16.7909 k = 0.0000 0.5000-0.0000 ( 3362 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9803 -33.9803 -18.3626 -18.3626 -16.3451 -16.3451 -15.9579 -15.9579 -15.8521 -15.8521 -3.0469 -3.0469 -2.2348 -2.2348 -2.1590 -2.1590 1.2997 1.2997 1.3245 1.3245 1.4686 1.4686 2.2384 2.2384 2.6714 2.6714 2.8519 2.8519 2.9259 2.9259 3.0111 3.0111 3.0470 3.0470 13.9658 13.9658 14.5081 14.5081 14.6589 14.6589 16.7908 16.7908 k = 0.0125 0.5000-0.0000 ( 3362 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9803 -33.9803 -18.3625 -18.3625 -16.3449 -16.3449 -15.9581 -15.9581 -15.8522 -15.8522 -3.0471 -3.0471 -2.2352 -2.2352 -2.1592 -2.1592 1.2957 1.2957 1.3212 1.3212 1.4768 1.4768 2.2369 2.2369 2.6701 2.6701 2.8534 2.8534 2.9270 2.9270 3.0108 3.0108 3.0467 3.0467 13.9682 13.9682 14.5085 14.5085 14.6608 14.6608 16.7903 16.7904 k = 0.0250 0.5000-0.0000 ( 3362 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9803 -33.9803 -18.3621 -18.3621 -16.3441 -16.3441 -15.9584 -15.9584 -15.8526 -15.8526 -3.0479 -3.0479 -2.2362 -2.2362 -2.1598 -2.1598 1.2805 1.2805 1.3177 1.3177 1.4976 1.4976 2.2323 2.2323 2.6669 2.6669 2.8572 2.8572 2.9307 2.9307 3.0099 3.0099 3.0458 3.0458 13.9752 13.9752 14.5095 14.5095 14.6665 14.6665 16.7884 16.7885 k = 0.0375 0.5000-0.0000 ( 3358 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9803 -33.9803 -18.3615 -18.3615 -16.3430 -16.3430 -15.9590 -15.9590 -15.8532 -15.8532 -3.0490 -3.0490 -2.2380 -2.2380 -2.1607 -2.1607 1.2561 1.2561 1.3180 1.3180 1.5255 1.5255 2.2247 2.2247 2.6625 2.6625 2.8612 2.8612 2.9380 2.9380 3.0082 3.0082 3.0444 3.0444 13.9870 13.9870 14.5113 14.5113 14.6759 14.6759 16.7845 16.7845 k = 0.0500 0.5000-0.0000 ( 3350 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9803 -33.9803 -18.3607 -18.3607 -16.3413 -16.3413 -15.9598 -15.9598 -15.8541 -15.8541 -3.0507 -3.0507 -2.2405 -2.2405 -2.1619 -2.1619 1.2274 1.2274 1.3203 1.3203 1.5571 1.5571 2.2142 2.2142 2.6582 2.6582 2.8636 2.8636 2.9497 2.9497 3.0058 3.0058 3.0427 3.0427 14.0033 14.0033 14.5136 14.5136 14.6892 14.6892 16.7785 16.7785 k = 0.0625 0.5000-0.0000 ( 3350 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9804 -33.9804 -18.3596 -18.3596 -16.3391 -16.3391 -15.9609 -15.9609 -15.8553 -15.8553 -3.0528 -3.0528 -2.2439 -2.2439 -2.1632 -2.1632 1.1969 1.1969 1.3240 1.3240 1.5905 1.5905 2.2007 2.2007 2.6549 2.6549 2.8632 2.8632 2.9655 2.9655 3.0025 3.0025 3.0409 3.0409 14.0241 14.0241 14.5165 14.5165 14.7064 14.7064 16.7708 16.7708 k = 0.0750 0.5000-0.0000 ( 3346 PWs) bands (ev): -67.3168 -67.3168 -34.2701 -34.2701 -33.9848 -33.9848 -33.9804 -33.9804 -18.3583 -18.3583 -16.3365 -16.3365 -15.9621 -15.9621 -15.8568 -15.8568 -3.0554 -3.0554 -2.2482 -2.2482 -2.1647 -2.1647 1.1655 1.1655 1.3287 1.3287 1.6251 1.6251 2.1844 2.1844 2.6531 2.6531 2.8604 2.8604 2.9834 2.9834 2.9994 2.9994 3.0392 3.0392 14.0492 14.0492 14.5198 14.5198 14.7275 14.7275 16.7616 16.7616 k = 0.0875 0.5000-0.0000 ( 3348 PWs) bands (ev): -67.3168 -67.3168 -34.2701 -34.2701 -33.9848 -33.9848 -33.9805 -33.9805 -18.3568 -18.3568 -16.3334 -16.3334 -15.9636 -15.9636 -15.8585 -15.8585 -3.0585 -3.0585 -2.2534 -2.2534 -2.1660 -2.1660 1.1338 1.1338 1.3344 1.3344 1.6603 1.6603 2.1656 2.1656 2.6532 2.6532 2.8555 2.8555 2.9888 2.9888 3.0098 3.0098 3.0378 3.0378 14.0786 14.0786 14.5235 14.5235 14.7527 14.7527 16.7514 16.7514 k = 0.1000 0.5000-0.0000 ( 3338 PWs) bands (ev): -67.3168 -67.3168 -34.2701 -34.2701 -33.9848 -33.9848 -33.9805 -33.9805 -18.3550 -18.3550 -16.3299 -16.3299 -15.9653 -15.9653 -15.8605 -15.8605 -3.0620 -3.0620 -2.2595 -2.2595 -2.1673 -2.1673 1.1022 1.1022 1.3409 1.3409 1.6960 1.6960 2.1445 2.1445 2.6556 2.6556 2.8489 2.8489 2.9825 2.9825 3.0309 3.0309 3.0380 3.0380 14.1119 14.1119 14.5274 14.5274 14.7819 14.7819 16.7404 16.7404 k = 0.1125 0.5000-0.0000 ( 3342 PWs) bands (ev): -67.3168 -67.3168 -34.2702 -34.2702 -33.9849 -33.9849 -33.9806 -33.9806 -18.3531 -18.3531 -16.3259 -16.3259 -15.9672 -15.9672 -15.8628 -15.8628 -3.0659 -3.0659 -2.2666 -2.2666 -2.1683 -2.1683 1.0707 1.0707 1.3483 1.3483 1.7319 1.7319 2.1214 2.1214 2.6599 2.6599 2.8409 2.8409 2.9739 2.9739 3.0345 3.0345 3.0578 3.0578 14.1490 14.1490 14.5314 14.5314 14.8154 14.8154 16.7290 16.7290 k = 0.1250 0.5000-0.0000 ( 3350 PWs) bands (ev): -67.3168 -67.3168 -34.2702 -34.2702 -33.9849 -33.9849 -33.9807 -33.9807 -18.3509 -18.3509 -16.3215 -16.3215 -15.9693 -15.9693 -15.8653 -15.8653 -3.0702 -3.0702 -2.2746 -2.2746 -2.1690 -2.1690 1.0396 1.0396 1.3565 1.3565 1.7677 1.7677 2.0968 2.0968 2.6662 2.6662 2.8318 2.8318 2.9639 2.9639 3.0338 3.0338 3.0827 3.0827 14.1895 14.1895 14.5354 14.5354 14.8532 14.8532 16.7174 16.7174 k = 0.1375 0.5000-0.0000 ( 3338 PWs) bands (ev): -67.3168 -67.3168 -34.2703 -34.2703 -33.9849 -33.9849 -33.9808 -33.9808 -18.3486 -18.3486 -16.3167 -16.3167 -15.9716 -15.9716 -15.8681 -15.8681 -3.0750 -3.0750 -2.2835 -2.2835 -2.1694 -2.1694 1.0090 1.0090 1.3657 1.3657 1.8036 1.8036 2.0707 2.0707 2.6745 2.6745 2.8218 2.8218 2.9526 2.9526 3.0330 3.0330 3.1081 3.1081 14.2332 14.2332 14.5391 14.5391 14.8955 14.8955 16.7062 16.7062 k = 0.1500 0.5000-0.0000 ( 3336 PWs) bands (ev): -67.3168 -67.3168 -34.2703 -34.2703 -33.9850 -33.9850 -33.9809 -33.9809 -18.3461 -18.3461 -16.3114 -16.3114 -15.9740 -15.9740 -15.8712 -15.8712 -3.0801 -3.0801 -2.2931 -2.2931 -2.1695 -2.1695 0.9789 0.9789 1.3756 1.3756 1.8393 1.8393 2.0438 2.0438 2.6842 2.6842 2.8109 2.8109 2.9401 2.9401 3.0324 3.0324 3.1336 3.1336 14.2797 14.2797 14.5425 14.5425 14.9424 14.9424 16.6955 16.6955 k = 0.1625 0.5000-0.0000 ( 3340 PWs) bands (ev): -67.3168 -67.3168 -34.2704 -34.2704 -33.9850 -33.9850 -33.9810 -33.9810 -18.3435 -18.3435 -16.3058 -16.3058 -15.9766 -15.9766 -15.8745 -15.8745 -3.0856 -3.0856 -2.3035 -2.3035 -2.1693 -2.1693 0.9494 0.9494 1.3862 1.3862 1.8747 1.8747 2.0162 2.0162 2.6951 2.6951 2.7994 2.7994 2.9266 2.9266 3.0318 3.0318 3.1589 3.1589 14.3286 14.3286 14.5453 14.5453 14.9940 14.9940 16.6858 16.6858 k = 0.1750 0.5000-0.0000 ( 3340 PWs) bands (ev): -67.3168 -67.3168 -34.2705 -34.2705 -33.9851 -33.9851 -33.9811 -33.9811 -18.3407 -18.3407 -16.2998 -16.2998 -15.9793 -15.9793 -15.8781 -15.8781 -3.0915 -3.0915 -2.3145 -2.3145 -2.1687 -2.1687 0.9204 0.9204 1.3975 1.3975 1.9093 1.9093 1.9885 1.9885 2.7070 2.7070 2.7876 2.7876 2.9121 2.9121 3.0313 3.0313 3.1839 3.1839 14.3797 14.3797 14.5476 14.5476 15.0505 15.0505 16.6775 16.6775 k = 0.1875 0.5000-0.0000 ( 3340 PWs) bands (ev): -67.3168 -67.3168 -34.2705 -34.2705 -33.9851 -33.9851 -33.9811 -33.9811 -18.3379 -18.3379 -16.2934 -16.2934 -15.9822 -15.9822 -15.8820 -15.8820 -3.0976 -3.0976 -2.3260 -2.3260 -2.1678 -2.1678 0.8922 0.8922 1.4095 1.4095 1.9401 1.9401 1.9640 1.9640 2.7190 2.7190 2.7762 2.7762 2.8967 2.8967 3.0307 3.0307 3.2084 3.2084 14.4323 14.4323 14.5491 14.5491 15.1120 15.1120 16.6707 16.6707 k = 0.2000 0.5000-0.0000 ( 3336 PWs) bands (ev): -67.3168 -67.3168 -34.2706 -34.2706 -33.9852 -33.9852 -33.9812 -33.9812 -18.3349 -18.3349 -16.2866 -16.2866 -15.9851 -15.9851 -15.8861 -15.8861 -3.1040 -3.1040 -2.3380 -2.3380 -2.1666 -2.1666 0.8646 0.8646 1.4222 1.4222 1.9282 1.9282 1.9817 1.9817 2.7289 2.7289 2.7671 2.7671 2.8804 2.8804 3.0303 3.0303 3.2324 3.2324 14.4860 14.4860 14.5500 14.5500 15.1785 15.1785 16.6658 16.6658 k = 0.2125 0.5000-0.0000 ( 3336 PWs) bands (ev): -67.3168 -67.3168 -34.2707 -34.2707 -33.9852 -33.9852 -33.9813 -33.9813 -18.3318 -18.3318 -16.2795 -16.2795 -15.9881 -15.9881 -15.8905 -15.8905 -3.1107 -3.1107 -2.3502 -2.3502 -2.1651 -2.1651 0.8378 0.8378 1.4356 1.4356 1.9008 1.9008 2.0145 2.0145 2.7307 2.7307 2.7665 2.7665 2.8634 2.8634 3.0298 3.0298 3.2558 3.2558 14.5359 14.5359 14.5548 14.5548 15.2499 15.2499 16.6630 16.6630 k = 0.2250 0.5000-0.0000 ( 3336 PWs) bands (ev): -67.3168 -67.3168 -34.2707 -34.2707 -33.9853 -33.9853 -33.9814 -33.9814 -18.3286 -18.3286 -16.2721 -16.2721 -15.9912 -15.9912 -15.8952 -15.8952 -3.1175 -3.1175 -2.3627 -2.3627 -2.1633 -2.1633 0.8118 0.8118 1.4495 1.4495 1.8729 1.8729 2.0474 2.0474 2.7224 2.7224 2.7762 2.7762 2.8458 2.8458 3.0293 3.0293 3.2785 3.2785 14.5446 14.5446 14.6002 14.6002 15.3263 15.3263 16.6625 16.6625 k = 0.2375 0.5000-0.0000 ( 3336 PWs) bands (ev): -67.3168 -67.3168 -34.2708 -34.2708 -33.9854 -33.9854 -33.9815 -33.9815 -18.3254 -18.3254 -16.2644 -16.2644 -15.9944 -15.9944 -15.9002 -15.9002 -3.1245 -3.1245 -2.3752 -2.3752 -2.1613 -2.1613 0.7865 0.7865 1.4639 1.4639 1.8453 1.8453 2.0798 2.0798 2.7099 2.7099 2.7899 2.7899 2.8277 2.8277 3.0288 3.0288 3.3004 3.3004 14.5424 14.5424 14.6559 14.6559 15.4073 15.4073 16.6645 16.6645 k = 0.2500 0.5000-0.0000 ( 3344 PWs) bands (ev): -67.3168 -67.3168 -34.2709 -34.2709 -33.9855 -33.9855 -33.9816 -33.9816 -18.3222 -18.3222 -16.2564 -16.2564 -15.9975 -15.9975 -15.9054 -15.9054 -3.1316 -3.1316 -2.3879 -2.3879 -2.1591 -2.1591 0.7621 0.7621 1.4789 1.4789 1.8182 1.8182 2.1114 2.1114 2.6962 2.6962 2.8020 2.8020 2.8120 2.8120 3.0281 3.0281 3.3215 3.3215 14.5385 14.5385 14.7123 14.7123 15.4929 15.4929 16.6690 16.6690 k = 0.2625 0.5000-0.0000 ( 3334 PWs) bands (ev): -67.3168 -67.3168 -34.2710 -34.2710 -33.9855 -33.9855 -33.9817 -33.9817 -18.3190 -18.3190 -16.2482 -16.2482 -16.0007 -16.0007 -15.9109 -15.9109 -3.1387 -3.1387 -2.4004 -2.4004 -2.1567 -2.1567 0.7387 0.7387 1.4943 1.4943 1.7918 1.7918 2.1423 2.1423 2.6820 2.6820 2.7882 2.7882 2.8225 2.8225 3.0274 3.0274 3.3418 3.3418 14.5334 14.5334 14.7688 14.7688 15.5826 15.5826 16.6760 16.6760 k = 0.2750 0.5000-0.0000 ( 3334 PWs) bands (ev): -67.3168 -67.3168 -34.2710 -34.2710 -33.9856 -33.9856 -33.9817 -33.9817 -18.3158 -18.3158 -16.2397 -16.2397 -16.0039 -16.0039 -15.9166 -15.9166 -3.1459 -3.1459 -2.4128 -2.4128 -2.1541 -2.1541 0.7162 0.7162 1.5100 1.5100 1.7662 1.7662 2.1721 2.1721 2.6677 2.6677 2.7688 2.7688 2.8381 2.8381 3.0267 3.0267 3.3611 3.3611 14.5271 14.5271 14.8251 14.8251 15.6759 15.6759 16.6855 16.6855 k = 0.2875 0.5000-0.0000 ( 3334 PWs) bands (ev): -67.3168 -67.3168 -34.2711 -34.2711 -33.9857 -33.9857 -33.9818 -33.9818 -18.3126 -18.3126 -16.2310 -16.2310 -16.0070 -16.0070 -15.9226 -15.9226 -3.1530 -3.1530 -2.4250 -2.4250 -2.1514 -2.1514 0.6947 0.6947 1.5260 1.5260 1.7414 1.7414 2.2010 2.2010 2.6534 2.6534 2.7490 2.7490 2.8539 2.8539 3.0260 3.0260 3.3795 3.3795 14.5198 14.5198 14.8810 14.8810 15.7724 15.7724 16.6975 16.6975 k = 0.3000 0.5000-0.0000 ( 3326 PWs) bands (ev): -67.3168 -67.3168 -34.2712 -34.2712 -33.9858 -33.9858 -33.9818 -33.9818 -18.3094 -18.3094 -16.2220 -16.2220 -16.0101 -16.0101 -15.9288 -15.9288 -3.1601 -3.1601 -2.4369 -2.4369 -2.1486 -2.1486 0.6742 0.6742 1.5423 1.5423 1.7177 1.7177 2.2288 2.2288 2.6394 2.6394 2.7290 2.7290 2.8696 2.8696 3.0253 3.0253 3.3971 3.3971 14.5116 14.5116 14.9362 14.9362 15.8712 15.8712 16.7117 16.7117 k = 0.3125 0.5000-0.0000 ( 3326 PWs) bands (ev): -67.3168 -67.3168 -34.2713 -34.2713 -33.9859 -33.9859 -33.9819 -33.9819 -18.3063 -18.3063 -16.2129 -16.2129 -16.0131 -16.0131 -15.9353 -15.9353 -3.1670 -3.1670 -2.4484 -2.4484 -2.1457 -2.1457 0.6547 0.6547 1.5587 1.5587 1.6949 1.6949 2.2554 2.2554 2.6256 2.6256 2.7089 2.7089 2.8848 2.8848 3.0244 3.0244 3.4136 3.4136 14.5027 14.5027 14.9905 14.9905 15.9718 15.9718 16.7279 16.7279 k = 0.3250 0.5000-0.0000 ( 3332 PWs) bands (ev): -67.3168 -67.3168 -34.2713 -34.2713 -33.9860 -33.9860 -33.9820 -33.9820 -18.3034 -18.3034 -16.2037 -16.2037 -16.0161 -16.0161 -15.9420 -15.9420 -3.1737 -3.1737 -2.4595 -2.4595 -2.1428 -2.1428 0.6363 0.6363 1.5751 1.5751 1.6733 1.6733 2.2808 2.2808 2.6122 2.6122 2.6889 2.6889 2.8995 2.8995 3.0236 3.0236 3.4291 3.4291 14.4933 14.4933 15.0438 15.0438 16.0731 16.0731 16.7459 16.7459 k = 0.3375 0.5000-0.0000 ( 3332 PWs) bands (ev): -67.3168 -67.3168 -34.2714 -34.2714 -33.9861 -33.9861 -33.9820 -33.9820 -18.3005 -18.3005 -16.1943 -16.1943 -16.0189 -16.0189 -15.9490 -15.9490 -3.1802 -3.1802 -2.4701 -2.4701 -2.1399 -2.1399 0.6190 0.6190 1.5914 1.5914 1.6529 1.6529 2.3048 2.3048 2.5994 2.5994 2.6692 2.6692 2.9136 2.9136 3.0227 3.0227 3.4436 3.4436 14.4834 14.4834 15.0958 15.0958 16.1741 16.1741 16.7654 16.7654 k = 0.3500 0.5000-0.0000 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2715 -34.2715 -33.9862 -33.9862 -33.9821 -33.9821 -18.2977 -18.2977 -16.1848 -16.1848 -16.0216 -16.0216 -15.9561 -15.9561 -3.1865 -3.1865 -2.4802 -2.4802 -2.1370 -2.1370 0.6029 0.6029 1.6074 1.6074 1.6340 1.6340 2.3275 2.3275 2.5872 2.5872 2.6498 2.6498 2.9269 2.9269 3.0219 3.0219 3.4571 3.4571 14.4734 14.4734 15.1461 15.1461 16.2737 16.2737 16.7861 16.7861 k = 0.3625 0.5000-0.0000 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2715 -34.2715 -33.9863 -33.9863 -33.9821 -33.9821 -18.2951 -18.2951 -16.1752 -16.1752 -16.0242 -16.0242 -15.9635 -15.9635 -3.1924 -3.1924 -2.4896 -2.4896 -2.1342 -2.1342 0.5879 0.5879 1.6154 1.6154 1.6239 1.6239 2.3486 2.3486 2.5756 2.5756 2.6309 2.6309 2.9394 2.9394 3.0211 3.0211 3.4695 3.4695 14.4633 14.4633 15.1946 15.1946 16.3705 16.3705 16.8077 16.8077 k = 0.3750 0.5000-0.0000 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2716 -34.2716 -33.9863 -33.9863 -33.9821 -33.9821 -18.2927 -18.2927 -16.1656 -16.1656 -16.0266 -16.0266 -15.9711 -15.9711 -3.1979 -3.1979 -2.4984 -2.4984 -2.1316 -2.1316 0.5742 0.5742 1.5995 1.5995 1.6388 1.6388 2.3681 2.3681 2.5648 2.5648 2.6127 2.6127 2.9510 2.9510 3.0203 3.0203 3.4809 3.4809 14.4534 14.4534 15.2408 15.2408 16.4631 16.4631 16.8297 16.8297 k = 0.3875 0.5000-0.0000 ( 3320 PWs) bands (ev): -67.3167 -67.3167 -34.2716 -34.2716 -33.9864 -33.9864 -33.9822 -33.9822 -18.2904 -18.2904 -16.1560 -16.1560 -16.0288 -16.0288 -15.9788 -15.9788 -3.2030 -3.2030 -2.5064 -2.5064 -2.1290 -2.1290 0.5616 0.5616 1.5846 1.5846 1.6535 1.6535 2.3861 2.3861 2.5548 2.5548 2.5955 2.5955 2.9614 2.9614 3.0197 3.0197 3.4913 3.4913 14.4439 14.4439 15.2845 15.2845 16.5501 16.5501 16.8483 16.8483 k = 0.4000 0.5000-0.0000 ( 3330 PWs) bands (ev): -67.3167 -67.3167 -34.2717 -34.2717 -33.9865 -33.9865 -33.9822 -33.9822 -18.2884 -18.2884 -16.1464 -16.1464 -16.0309 -16.0309 -15.9867 -15.9867 -3.2078 -3.2078 -2.5138 -2.5138 -2.1267 -2.1267 0.5503 0.5503 1.5710 1.5710 1.6672 1.6672 2.4022 2.4022 2.5458 2.5458 2.5793 2.5793 2.9707 2.9707 3.0193 3.0193 3.5005 3.5005 14.4348 14.4348 15.3251 15.3251 16.6298 16.6298 16.8503 16.8503 k = 0.4125 0.5000-0.0000 ( 3326 PWs) bands (ev): -67.3167 -67.3167 -34.2717 -34.2717 -33.9865 -33.9865 -33.9822 -33.9822 -18.2865 -18.2865 -16.1369 -16.1369 -16.0327 -16.0327 -15.9947 -15.9947 -3.2120 -3.2120 -2.5203 -2.5203 -2.1245 -2.1245 0.5403 0.5403 1.5590 1.5590 1.6801 1.6801 2.4165 2.4165 2.5377 2.5377 2.5644 2.5644 2.9788 2.9788 3.0192 3.0192 3.5087 3.5087 14.4264 14.4264 15.3624 15.3624 16.7007 16.7007 16.8513 16.8513 k = 0.4250 0.5000-0.0000 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2718 -34.2718 -33.9866 -33.9866 -33.9822 -33.9822 -18.2849 -18.2849 -16.1275 -16.1275 -16.0343 -16.0343 -16.0027 -16.0027 -3.2157 -3.2157 -2.5260 -2.5260 -2.1226 -2.1226 0.5316 0.5316 1.5485 1.5485 1.6918 1.6918 2.4288 2.4288 2.5308 2.5308 2.5511 2.5511 2.9854 2.9854 3.0195 3.0195 3.5158 3.5158 14.4189 14.4189 15.3958 15.3958 16.7614 16.7614 16.8520 16.8520 k = 0.4375 0.5000-0.0000 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2718 -34.2718 -33.9867 -33.9867 -33.9823 -33.9823 -18.2835 -18.2835 -16.1183 -16.1183 -16.0357 -16.0357 -16.0107 -16.0107 -3.2189 -3.2189 -2.5309 -2.5309 -2.1209 -2.1209 0.5242 0.5242 1.5396 1.5396 1.7021 1.7021 2.4391 2.4391 2.5248 2.5248 2.5395 2.5395 2.9905 2.9905 3.0202 3.0202 3.5218 3.5218 14.4123 14.4123 15.4250 15.4250 16.8105 16.8105 16.8524 16.8524 k = 0.4500 0.5000-0.0000 ( 3322 PWs) bands (ev): -67.3167 -67.3167 -34.2718 -34.2718 -33.9867 -33.9867 -33.9823 -33.9823 -18.2823 -18.2823 -16.1096 -16.1096 -16.0368 -16.0368 -16.0185 -16.0185 -3.2216 -3.2216 -2.5350 -2.5350 -2.1195 -2.1195 0.5181 0.5181 1.5323 1.5323 1.7109 1.7109 2.4473 2.4473 2.5198 2.5198 2.5301 2.5301 2.9942 2.9942 3.0213 3.0213 3.5268 3.5268 14.4067 14.4067 15.4495 15.4495 16.8464 16.8464 16.8542 16.8542 k = 0.4625 0.5000-0.0000 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2718 -34.2718 -33.9867 -33.9867 -33.9823 -33.9823 -18.2814 -18.2814 -16.1014 -16.1014 -16.0377 -16.0377 -16.0259 -16.0259 -3.2236 -3.2236 -2.5381 -2.5381 -2.1184 -2.1184 0.5133 0.5133 1.5266 1.5266 1.7179 1.7179 2.4534 2.4534 2.5156 2.5156 2.5232 2.5232 2.9966 2.9966 3.0226 3.0226 3.5306 3.5306 14.4023 14.4023 15.4690 15.4690 16.8516 16.8516 16.8696 16.8696 k = 0.4750 0.5000-0.0000 ( 3336 PWs) bands (ev): -67.3167 -67.3167 -34.2719 -34.2719 -33.9868 -33.9868 -33.9823 -33.9823 -18.2807 -18.2807 -16.0944 -16.0944 -16.0384 -16.0384 -16.0324 -16.0324 -3.2251 -3.2251 -2.5404 -2.5404 -2.1176 -2.1176 0.5099 0.5099 1.5225 1.5225 1.7230 1.7230 2.4575 2.4575 2.5120 2.5120 2.5189 2.5189 2.9980 2.9980 3.0238 3.0238 3.5333 3.5333 14.3991 14.3991 15.4832 15.4832 16.8517 16.8517 16.8701 16.8701 k = 0.4875 0.5000-0.0000 ( 3348 PWs) bands (ev): -67.3168 -67.3168 -34.2719 -34.2719 -33.9868 -33.9868 -33.9823 -33.9823 -18.2804 -18.2804 -16.0894 -16.0894 -16.0388 -16.0388 -16.0371 -16.0371 -3.2260 -3.2260 -2.5418 -2.5418 -2.1171 -2.1171 0.5078 0.5078 1.5200 1.5200 1.7261 1.7261 2.4598 2.4598 2.5095 2.5095 2.5168 2.5168 2.9986 2.9986 3.0247 3.0247 3.5349 3.5349 14.3971 14.3971 15.4918 15.4918 16.8516 16.8516 16.8700 16.8700 k = 0.5000 0.5000-0.0000 ( 3348 PWs) bands (ev): -67.3168 -67.3168 -34.2719 -34.2719 -33.9868 -33.9868 -33.9823 -33.9823 -18.2802 -18.2802 -16.0874 -16.0874 -16.0392 -16.0392 -16.0386 -16.0386 -3.2263 -3.2263 -2.5422 -2.5422 -2.1170 -2.1170 0.5071 0.5071 1.5191 1.5191 1.7272 1.7272 2.4606 2.4606 2.5086 2.5086 2.5161 2.5161 2.9989 2.9989 3.0250 3.0250 3.5354 3.5354 14.3965 14.3965 15.4947 15.4947 16.8516 16.8516 16.8699 16.8699 k = 0.5000 0.5000-0.0000 ( 3348 PWs) bands (ev): -67.3168 -67.3168 -34.2719 -34.2719 -33.9868 -33.9868 -33.9823 -33.9823 -18.2802 -18.2802 -16.0874 -16.0874 -16.0392 -16.0392 -16.0386 -16.0386 -3.2263 -3.2263 -2.5422 -2.5422 -2.1170 -2.1170 0.5071 0.5071 1.5191 1.5191 1.7272 1.7272 2.4606 2.4606 2.5086 2.5086 2.5161 2.5161 2.9989 2.9989 3.0250 3.0250 3.5354 3.5354 14.3965 14.3965 15.4947 15.4947 16.8516 16.8516 16.8699 16.8699 k = 0.4911 0.4911-0.0000 ( 3348 PWs) bands (ev): -67.3168 -67.3168 -34.2719 -34.2719 -33.9868 -33.9868 -33.9823 -33.9823 -18.2804 -18.2804 -16.0894 -16.0894 -16.0388 -16.0388 -16.0370 -16.0370 -3.2260 -3.2260 -2.5418 -2.5418 -2.1171 -2.1171 0.5078 0.5078 1.5200 1.5200 1.7261 1.7261 2.4598 2.4598 2.5095 2.5095 2.5168 2.5168 2.9986 2.9986 3.0247 3.0247 3.5349 3.5349 14.3972 14.3972 15.4917 15.4917 16.8516 16.8516 16.8700 16.8700 k = 0.4821 0.4821-0.0000 ( 3336 PWs) bands (ev): -67.3167 -67.3167 -34.2719 -34.2719 -33.9868 -33.9868 -33.9823 -33.9823 -18.2808 -18.2808 -16.0945 -16.0945 -16.0384 -16.0384 -16.0323 -16.0323 -3.2251 -3.2251 -2.5404 -2.5404 -2.1176 -2.1176 0.5100 0.5100 1.5225 1.5225 1.7229 1.7229 2.4575 2.4575 2.5116 2.5116 2.5194 2.5194 2.9977 2.9977 3.0240 3.0240 3.5333 3.5333 14.3991 14.3991 15.4829 15.4829 16.8515 16.8515 16.8703 16.8703 k = 0.4732 0.4732-0.0000 ( 3334 PWs) bands (ev): -67.3167 -67.3167 -34.2719 -34.2719 -33.9868 -33.9868 -33.9823 -33.9823 -18.2814 -18.2814 -16.1016 -16.1016 -16.0377 -16.0377 -16.0257 -16.0257 -3.2236 -3.2236 -2.5381 -2.5381 -2.1184 -2.1184 0.5134 0.5134 1.5267 1.5267 1.7178 1.7178 2.4532 2.4532 2.5139 2.5139 2.5252 2.5252 2.9955 2.9955 3.0235 3.0235 3.5305 3.5305 14.4021 14.4021 15.4683 15.4683 16.8506 16.8506 16.8702 16.8702 k = 0.4643 0.4643-0.0000 ( 3334 PWs) bands (ev): -67.3167 -67.3167 -34.2718 -34.2718 -33.9867 -33.9867 -33.9823 -33.9823 -18.2824 -18.2824 -16.1098 -16.1098 -16.0367 -16.0367 -16.0183 -16.0183 -3.2215 -3.2215 -2.5349 -2.5349 -2.1196 -2.1196 0.5182 0.5182 1.5326 1.5326 1.7107 1.7107 2.4470 2.4470 2.5162 2.5162 2.5343 2.5343 2.9913 2.9913 3.0240 3.0240 3.5267 3.5267 14.4059 14.4059 15.4481 15.4481 16.8471 16.8471 16.8526 16.8526 k = 0.4554 0.4554-0.0000 ( 3334 PWs) bands (ev): -67.3167 -67.3167 -34.2718 -34.2718 -33.9867 -33.9867 -33.9823 -33.9823 -18.2836 -18.2836 -16.1186 -16.1186 -16.0355 -16.0355 -16.0106 -16.0106 -3.2189 -3.2189 -2.5308 -2.5308 -2.1211 -2.1211 0.5243 0.5243 1.5403 1.5403 1.7020 1.7020 2.4387 2.4387 2.5188 2.5188 2.5464 2.5464 2.9848 2.9848 3.0256 3.0256 3.5219 3.5219 14.4101 14.4101 15.4226 15.4226 16.8189 16.8189 16.8460 16.8460 k = 0.4464 0.4464-0.0000 ( 3323 PWs) bands (ev): -67.3167 -67.3167 -34.2718 -34.2718 -33.9866 -33.9866 -33.9822 -33.9822 -18.2851 -18.2851 -16.1276 -16.1276 -16.0341 -16.0341 -16.0026 -16.0026 -3.2157 -3.2157 -2.5258 -2.5258 -2.1228 -2.1228 0.5317 0.5317 1.5496 1.5496 1.6919 1.6919 2.4285 2.4285 2.5219 2.5219 2.5610 2.5610 2.9761 2.9761 3.0283 3.0283 3.5162 3.5162 14.4141 14.4141 15.3920 15.3920 16.7812 16.7812 16.8413 16.8413 k = 0.4375 0.4375-0.0000 ( 3321 PWs) bands (ev): -67.3167 -67.3167 -34.2717 -34.2717 -33.9865 -33.9865 -33.9822 -33.9822 -18.2868 -18.2868 -16.1369 -16.1369 -16.0323 -16.0323 -15.9948 -15.9948 -3.2121 -3.2121 -2.5201 -2.5201 -2.1249 -2.1249 0.5402 0.5402 1.5608 1.5608 1.6805 1.6805 2.4163 2.4163 2.5256 2.5256 2.5777 2.5777 2.9656 2.9656 3.0319 3.0319 3.5096 3.5096 14.4171 14.4171 15.3570 15.3570 16.7389 16.7389 16.8354 16.8354 k = 0.4286 0.4286-0.0000 ( 3325 PWs) bands (ev): -67.3167 -67.3167 -34.2717 -34.2717 -33.9865 -33.9865 -33.9822 -33.9822 -18.2889 -18.2889 -16.1462 -16.1462 -16.0303 -16.0303 -15.9870 -15.9870 -3.2081 -3.2081 -2.5135 -2.5135 -2.1272 -2.1272 0.5499 0.5499 1.5737 1.5737 1.6682 1.6682 2.4024 2.4024 2.5300 2.5300 2.5964 2.5964 2.9536 2.9536 3.0360 3.0360 3.5021 3.5021 14.4182 14.4182 15.3182 15.3182 16.6936 16.6936 16.8279 16.8279 k = 0.4196 0.4196-0.0000 ( 3329 PWs) bands (ev): -67.3167 -67.3167 -34.2716 -34.2716 -33.9864 -33.9864 -33.9822 -33.9822 -18.2912 -18.2912 -16.1554 -16.1554 -16.0281 -16.0281 -15.9795 -15.9795 -3.2037 -3.2037 -2.5063 -2.5063 -2.1298 -2.1298 0.5607 0.5607 1.5884 1.5884 1.6551 1.6551 2.3868 2.3868 2.5351 2.5351 2.6167 2.6167 2.9402 2.9402 3.0404 3.0404 3.4941 3.4941 14.4164 14.4164 15.2766 15.2766 16.6470 16.6470 16.8023 16.8023 k = 0.4107 0.4107-0.0000 ( 3333 PWs) bands (ev): -67.3168 -67.3168 -34.2716 -34.2716 -33.9863 -33.9863 -33.9822 -33.9822 -18.2938 -18.2938 -16.1646 -16.1646 -16.0256 -16.0256 -15.9722 -15.9722 -3.1990 -3.1990 -2.4984 -2.4984 -2.1327 -2.1327 0.5725 0.5725 1.6050 1.6050 1.6415 1.6415 2.3698 2.3698 2.5407 2.5407 2.6383 2.6383 2.9257 2.9257 3.0450 3.0450 3.4854 3.4854 14.4103 14.4103 15.2331 15.2331 16.6003 16.6003 16.7544 16.7544 k = 0.4018 0.4018-0.0000 ( 3333 PWs) bands (ev): -67.3168 -67.3168 -34.2715 -34.2715 -33.9862 -33.9862 -33.9821 -33.9821 -18.2967 -18.2967 -16.1736 -16.1736 -16.0229 -16.0229 -15.9651 -15.9651 -3.1941 -3.1941 -2.4899 -2.4899 -2.1358 -2.1358 0.5853 0.5853 1.6221 1.6221 1.6290 1.6290 2.3513 2.3513 2.5468 2.5468 2.6611 2.6611 2.9105 2.9105 3.0497 3.0497 3.4763 3.4763 14.3985 14.3985 15.1891 15.1891 16.5547 16.5547 16.6995 16.6995 k = 0.3929 0.3929-0.0000 ( 3335 PWs) bands (ev): -67.3168 -67.3168 -34.2715 -34.2715 -33.9861 -33.9861 -33.9821 -33.9821 -18.2999 -18.2999 -16.1824 -16.1824 -16.0200 -16.0200 -15.9583 -15.9583 -3.1889 -3.1889 -2.4810 -2.4810 -2.1391 -2.1391 0.5989 0.5989 1.6129 1.6129 1.6446 1.6446 2.3316 2.3316 2.5536 2.5536 2.6848 2.6848 2.8946 2.8946 3.0542 3.0542 3.4669 3.4669 14.3794 14.3794 15.1458 15.1458 16.5106 16.5106 16.6382 16.6382 k = 0.3839 0.3839-0.0000 ( 3339 PWs) bands (ev): -67.3168 -67.3168 -34.2714 -34.2714 -33.9860 -33.9860 -33.9821 -33.9821 -18.3033 -18.3033 -16.1910 -16.1910 -16.0169 -16.0169 -15.9517 -15.9517 -3.1837 -3.1837 -2.4716 -2.4716 -2.1426 -2.1426 0.6133 0.6133 1.5989 1.5989 1.6669 1.6669 2.3106 2.3106 2.5609 2.5609 2.7092 2.7092 2.8784 2.8784 3.0585 3.0585 3.4573 3.4573 14.3517 14.3517 15.1044 15.1044 16.4682 16.4682 16.5713 16.5713 k = 0.3750 0.3750-0.0000 ( 3343 PWs) bands (ev): -67.3168 -67.3168 -34.2713 -34.2713 -33.9859 -33.9859 -33.9821 -33.9821 -18.3070 -18.3070 -16.1994 -16.1994 -16.0135 -16.0135 -15.9455 -15.9455 -3.1784 -3.1784 -2.4620 -2.4620 -2.1463 -2.1463 0.6285 0.6285 1.5849 1.5849 1.6913 1.6913 2.2886 2.2886 2.5687 2.5687 2.7342 2.7342 2.8621 2.8621 3.0624 3.0624 3.4477 3.4477 14.3144 14.3144 15.0657 15.0657 16.4254 16.4254 16.5019 16.5019 k = 0.3661 0.3661-0.0000 ( 3333 PWs) bands (ev): -67.3168 -67.3168 -34.2712 -34.2712 -33.9857 -33.9857 -33.9820 -33.9820 -18.3110 -18.3110 -16.2075 -16.2075 -16.0100 -16.0100 -15.9395 -15.9395 -3.1731 -3.1731 -2.4521 -2.4521 -2.1501 -2.1501 0.6444 0.6444 1.5712 1.5712 1.7178 1.7178 2.2656 2.2656 2.5769 2.5769 2.7596 2.7596 2.8459 2.8459 3.0659 3.0659 3.4382 3.4382 14.2670 14.2670 15.0300 15.0300 16.3737 16.3737 16.4397 16.4397 k = 0.3571 0.3571-0.0000 ( 3333 PWs) bands (ev): -67.3168 -67.3168 -34.2711 -34.2711 -33.9856 -33.9856 -33.9820 -33.9820 -18.3153 -18.3153 -16.2152 -16.2152 -16.0062 -16.0062 -15.9339 -15.9339 -3.1678 -3.1678 -2.4422 -2.4422 -2.1541 -2.1541 0.6608 0.6608 1.5578 1.5578 1.7463 1.7463 2.2417 2.2417 2.5857 2.5857 2.7853 2.7853 2.8301 2.8301 3.0688 3.0688 3.4290 3.4290 14.2097 14.2097 14.9969 14.9969 16.3016 16.3016 16.3972 16.3972 k = 0.3482 0.3482-0.0000 ( 3337 PWs) bands (ev): -67.3168 -67.3168 -34.2711 -34.2711 -33.9855 -33.9855 -33.9819 -33.9819 -18.3198 -18.3198 -16.2227 -16.2227 -16.0023 -16.0023 -15.9286 -15.9286 -3.1627 -3.1627 -2.4323 -2.4323 -2.1581 -2.1581 0.6779 0.6779 1.5448 1.5448 1.7768 1.7768 2.2170 2.2170 2.5948 2.5948 2.8098 2.8098 2.8161 2.8161 3.0710 3.0710 3.4202 3.4202 14.1432 14.1432 14.9657 14.9657 16.2153 16.2153 16.3690 16.3690 k = 0.3393 0.3393-0.0000 ( 3325 PWs) bands (ev): -67.3168 -67.3168 -34.2709 -34.2709 -33.9853 -33.9853 -33.9819 -33.9819 -18.3246 -18.3246 -16.2298 -16.2298 -15.9982 -15.9982 -15.9236 -15.9236 -3.1577 -3.1577 -2.4227 -2.4227 -2.1622 -2.1622 0.6955 0.6955 1.5323 1.5323 1.8094 1.8094 2.1915 2.1915 2.6045 2.6045 2.7997 2.7997 2.8374 2.8374 3.0725 3.0725 3.4119 3.4119 14.0686 14.0686 14.9352 14.9352 16.1221 16.1221 16.3489 16.3489 k = 0.3304 0.3304-0.0000 ( 3321 PWs) bands (ev): -67.3168 -67.3168 -34.2708 -34.2708 -33.9851 -33.9851 -33.9818 -33.9818 -18.3296 -18.3296 -16.2365 -16.2365 -15.9940 -15.9940 -15.9189 -15.9189 -3.1529 -3.1529 -2.4133 -2.4133 -2.1663 -2.1663 0.7136 0.7136 1.5204 1.5204 1.8439 1.8439 2.1654 2.1654 2.6144 2.6144 2.7861 2.7861 2.8632 2.8632 3.0733 3.0733 3.4043 3.4043 13.9871 13.9871 14.9045 14.9045 16.0245 16.0245 16.3349 16.3349 k = 0.3214 0.3214-0.0000 ( 3325 PWs) bands (ev): -67.3168 -67.3168 -34.2707 -34.2707 -33.9850 -33.9850 -33.9818 -33.9818 -18.3349 -18.3349 -16.2428 -16.2428 -15.9896 -15.9896 -15.9145 -15.9145 -3.1484 -3.1484 -2.4044 -2.4044 -2.1705 -2.1705 0.7322 0.7322 1.5092 1.5092 1.8804 1.8804 2.1386 2.1386 2.6247 2.6247 2.7735 2.7735 2.8888 2.8888 3.0731 3.0731 3.3974 3.3974 13.8998 13.8998 14.8724 14.8724 15.9239 15.9239 16.3263 16.3263 k = 0.3125 0.3125-0.0000 ( 3325 PWs) bands (ev): -67.3168 -67.3168 -34.2706 -34.2706 -33.9848 -33.9848 -33.9817 -33.9817 -18.3404 -18.3404 -16.2488 -16.2488 -15.9851 -15.9851 -15.9103 -15.9103 -3.1442 -3.1442 -2.3960 -2.3960 -2.1747 -2.1747 0.7513 0.7513 1.4985 1.4985 1.9187 1.9187 2.1114 2.1114 2.6353 2.6353 2.7622 2.7622 2.9142 2.9142 3.0722 3.0722 3.3914 3.3914 13.8079 13.8079 14.8384 14.8384 15.8212 15.8212 16.3223 16.3223 k = 0.3036 0.3036-0.0000 ( 3327 PWs) bands (ev): -67.3168 -67.3168 -34.2705 -34.2705 -33.9847 -33.9847 -33.9817 -33.9817 -18.3461 -18.3461 -16.2544 -16.2544 -15.9805 -15.9805 -15.9065 -15.9065 -3.1404 -3.1404 -2.3883 -2.3883 -2.1789 -2.1789 0.7709 0.7709 1.4886 1.4886 1.9588 1.9588 2.0839 2.0839 2.6461 2.6461 2.7523 2.7523 2.9392 2.9392 3.0704 3.0704 3.3862 3.3862 13.7123 13.7123 14.8019 14.8019 15.7170 15.7170 16.3223 16.3223 k = 0.2946 0.2946-0.0000 ( 3329 PWs) bands (ev): -67.3168 -67.3168 -34.2704 -34.2704 -33.9845 -33.9845 -33.9816 -33.9816 -18.3521 -18.3521 -16.2596 -16.2596 -15.9758 -15.9758 -15.9029 -15.9029 -3.1369 -3.1369 -2.3814 -2.3814 -2.1832 -2.1832 0.7911 0.7911 1.4793 1.4793 2.0002 2.0002 2.0563 2.0563 2.6572 2.6572 2.7439 2.7439 2.9638 2.9638 3.0679 3.0679 3.3820 3.3820 13.6138 13.6138 14.7628 14.7628 15.6119 15.6119 16.3259 16.3259 k = 0.2857 0.2857-0.0000 ( 3331 PWs) bands (ev): -67.3168 -67.3168 -34.2703 -34.2703 -33.9843 -33.9843 -33.9816 -33.9816 -18.3582 -18.3582 -16.2643 -16.2643 -15.9710 -15.9710 -15.8996 -15.8996 -3.1338 -3.1338 -2.3752 -2.3752 -2.1874 -2.1874 0.8118 0.8118 1.4707 1.4707 2.0243 2.0243 2.0475 2.0475 2.6685 2.6685 2.7372 2.7372 2.9877 2.9877 3.0649 3.0649 3.3787 3.3787 13.5132 13.5132 14.7209 14.7209 15.5064 15.5064 16.3321 16.3321 k = 0.2768 0.2768-0.0000 ( 3327 PWs) bands (ev): -67.3168 -67.3168 -34.2702 -34.2702 -33.9841 -33.9841 -33.9815 -33.9815 -18.3645 -18.3645 -16.2687 -16.2687 -15.9661 -15.9661 -15.8965 -15.8965 -3.1310 -3.1310 -2.3700 -2.3700 -2.1918 -2.1918 0.8331 0.8331 1.4629 1.4629 1.9979 1.9979 2.0905 2.0905 2.6799 2.6799 2.7324 2.7324 3.0106 3.0106 3.0617 3.0617 3.3762 3.3762 13.4110 13.4110 14.6764 14.6764 15.4010 15.4010 16.3403 16.3403 k = 0.2679 0.2679-0.0000 ( 3327 PWs) bands (ev): -67.3168 -67.3168 -34.2701 -34.2701 -33.9840 -33.9840 -33.9815 -33.9815 -18.3709 -18.3709 -16.2727 -16.2727 -15.9611 -15.9611 -15.8936 -15.8936 -3.1288 -3.1288 -2.3656 -2.3656 -2.1962 -2.1962 0.8550 0.8550 1.4558 1.4558 1.9696 1.9696 2.1367 2.1367 2.6913 2.6913 2.7295 2.7295 3.0307 3.0307 3.0602 3.0602 3.3746 3.3746 13.3076 13.3076 14.6295 14.6295 15.2960 15.2960 16.3498 16.3498 k = 0.2589 0.2589-0.0000 ( 3333 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9838 -33.9838 -33.9814 -33.9814 -18.3775 -18.3775 -16.2764 -16.2764 -15.9562 -15.9562 -15.8910 -15.8910 -3.1269 -3.1269 -2.3621 -2.3621 -2.2008 -2.2008 0.8775 0.8775 1.4494 1.4494 1.9411 1.9411 2.1842 2.1842 2.7026 2.7026 2.7288 2.7288 3.0406 3.0406 3.0677 3.0677 3.3738 3.3738 13.2037 13.2037 14.5806 14.5806 15.1918 15.1918 16.3597 16.3597 k = 0.2500 0.2500-0.0000 ( 3333 PWs) bands (ev): -67.3168 -67.3168 -34.2699 -34.2699 -33.9836 -33.9836 -33.9814 -33.9814 -18.3842 -18.3842 -16.2797 -16.2797 -15.9512 -15.9512 -15.8885 -15.8885 -3.1255 -3.1255 -2.3595 -2.3595 -2.2057 -2.2057 0.9005 0.9005 1.4437 1.4437 1.9126 1.9126 2.2327 2.2327 2.7134 2.7134 2.7306 2.7306 3.0390 3.0390 3.0858 3.0858 3.3736 3.3736 13.0995 13.0995 14.5298 14.5298 15.0888 15.0888 16.3695 16.3695 k = 0.2411 0.2411-0.0000 ( 3333 PWs) bands (ev): -67.3168 -67.3168 -34.2698 -34.2698 -33.9834 -33.9834 -33.9813 -33.9813 -18.3910 -18.3910 -16.2826 -16.2826 -15.9462 -15.9462 -15.8862 -15.8862 -3.1246 -3.1246 -2.3576 -2.3576 -2.2108 -2.2108 0.9242 0.9242 1.4386 1.4386 1.8843 1.8843 2.2820 2.2820 2.7231 2.7231 2.7357 2.7357 3.0342 3.0342 3.1061 3.1061 3.3740 3.3740 12.9953 12.9953 14.4775 14.4775 14.9873 14.9873 16.3784 16.3784 k = 0.2321 0.2321-0.0000 ( 3315 PWs) bands (ev): -67.3168 -67.3168 -34.2696 -34.2696 -33.9832 -33.9832 -33.9812 -33.9812 -18.3978 -18.3978 -16.2851 -16.2851 -15.9412 -15.9412 -15.8841 -15.8841 -3.1240 -3.1240 -2.3565 -2.3565 -2.2162 -2.2162 0.9485 0.9485 1.4343 1.4343 1.8564 1.8564 2.3316 2.3316 2.7316 2.7316 2.7445 2.7445 3.0286 3.0286 3.1264 3.1264 3.3750 3.3750 12.8916 12.8916 14.4241 14.4241 14.8874 14.8874 16.3860 16.3860 k = 0.2232 0.2232-0.0000 ( 3317 PWs) bands (ev): -67.3168 -67.3168 -34.2695 -34.2695 -33.9831 -33.9831 -33.9812 -33.9812 -18.4047 -18.4047 -16.2874 -16.2874 -15.9362 -15.9362 -15.8821 -15.8821 -3.1239 -3.1239 -2.3561 -2.3561 -2.2221 -2.2221 0.9732 0.9732 1.4305 1.4305 1.8286 1.8286 2.3813 2.3813 2.7403 2.7403 2.7551 2.7551 3.0226 3.0226 3.1463 3.1463 3.3764 3.3764 12.7886 12.7886 14.3698 14.3698 14.7895 14.7895 16.3918 16.3918 k = 0.2143 0.2143-0.0000 ( 3321 PWs) bands (ev): -67.3168 -67.3168 -34.2694 -34.2694 -33.9829 -33.9829 -33.9811 -33.9811 -18.4116 -18.4116 -16.2894 -16.2894 -15.9313 -15.9313 -15.8803 -15.8803 -3.1243 -3.1243 -2.3562 -2.3562 -2.2284 -2.2284 0.9983 0.9983 1.4273 1.4273 1.8012 1.8012 2.4306 2.4306 2.7508 2.7508 2.7664 2.7664 3.0164 3.0164 3.1655 3.1655 3.3781 3.3781 12.6867 12.6867 14.3150 14.3150 14.6937 14.6937 16.3954 16.3954 k = 0.2054 0.2054-0.0000 ( 3325 PWs) bands (ev): -67.3168 -67.3168 -34.2693 -34.2693 -33.9827 -33.9827 -33.9811 -33.9811 -18.4185 -18.4185 -16.2911 -16.2911 -15.9264 -15.9264 -15.8787 -15.8787 -3.1250 -3.1250 -2.3568 -2.3568 -2.2352 -2.2352 1.0238 1.0238 1.4246 1.4246 1.7744 1.7744 2.4789 2.4789 2.7636 2.7636 2.7782 2.7782 3.0102 3.0102 3.1841 3.1841 3.3803 3.3803 12.5859 12.5859 14.2599 14.2599 14.6004 14.6004 16.3964 16.3964 k = 0.1964 0.1964-0.0000 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2692 -34.2692 -33.9826 -33.9826 -33.9810 -33.9810 -18.4253 -18.4253 -16.2925 -16.2925 -15.9216 -15.9216 -15.8771 -15.8771 -3.1262 -3.1262 -2.3578 -2.3578 -2.2424 -2.2424 1.0496 1.0496 1.4226 1.4226 1.7481 1.7481 2.5256 2.5256 2.7790 2.7790 2.7904 2.7904 3.0041 3.0041 3.2019 3.2019 3.3827 3.3827 12.4867 12.4867 14.2049 14.2049 14.5096 14.5096 16.3941 16.3941 k = 0.1875 0.1875-0.0000 ( 3319 PWs) bands (ev): -67.3168 -67.3168 -34.2691 -34.2691 -33.9824 -33.9824 -33.9810 -33.9810 -18.4321 -18.4321 -16.2937 -16.2937 -15.9169 -15.9169 -15.8756 -15.8756 -3.1277 -3.1277 -2.3592 -2.3592 -2.2500 -2.2500 1.0756 1.0756 1.4209 1.4209 1.7226 1.7226 2.5698 2.5698 2.7956 2.7956 2.8049 2.8049 2.9982 2.9982 3.2190 3.2190 3.3854 3.3854 12.3893 12.3893 14.1501 14.1501 14.4217 14.4217 16.3841 16.3841 k = 0.1786 0.1786-0.0000 ( 3321 PWs) bands (ev): -67.3168 -67.3168 -34.2690 -34.2690 -33.9822 -33.9822 -33.9809 -33.9809 -18.4388 -18.4388 -16.2946 -16.2946 -15.9122 -15.9122 -15.8743 -15.8743 -3.1295 -3.1295 -2.3608 -2.3608 -2.2581 -2.2581 1.1016 1.1016 1.4196 1.4196 1.6978 1.6978 2.6108 2.6108 2.8092 2.8092 2.8264 2.8264 2.9925 2.9925 3.2352 3.2352 3.3883 3.3883 12.2939 12.2939 14.0958 14.0958 14.3367 14.3367 16.3663 16.3663 k = 0.1696 0.1696-0.0000 ( 3327 PWs) bands (ev): -67.3168 -67.3168 -34.2689 -34.2689 -33.9821 -33.9821 -33.9809 -33.9809 -18.4453 -18.4453 -16.2954 -16.2954 -15.9077 -15.9077 -15.8730 -15.8730 -3.1317 -3.1317 -2.3626 -2.3626 -2.2666 -2.2666 1.1276 1.1276 1.4188 1.4188 1.6737 1.6737 2.6479 2.6479 2.8208 2.8208 2.8540 2.8540 2.9871 2.9871 3.2506 3.2506 3.3912 3.3912 12.2007 12.2007 14.0424 14.0424 14.2548 14.2548 16.3476 16.3476 k = 0.1607 0.1607-0.0000 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2688 -34.2688 -33.9819 -33.9819 -33.9808 -33.9808 -18.4517 -18.4517 -16.2960 -16.2960 -15.9034 -15.9034 -15.8717 -15.8717 -3.1341 -3.1341 -2.3645 -2.3645 -2.2754 -2.2754 1.1532 1.1532 1.4183 1.4183 1.6506 1.6506 2.6808 2.6808 2.8316 2.8316 2.8864 2.8864 2.9821 2.9821 3.2652 3.2652 3.3944 3.3944 12.1101 12.1101 13.9899 13.9899 14.1762 14.1762 16.3291 16.3291 k = 0.1518 0.1518-0.0000 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2687 -34.2687 -33.9818 -33.9818 -33.9808 -33.9808 -18.4580 -18.4580 -16.2964 -16.2964 -15.8991 -15.8991 -15.8706 -15.8706 -3.1368 -3.1368 -2.3665 -2.3665 -2.2844 -2.2844 1.1785 1.1785 1.4182 1.4182 1.6284 1.6284 2.7097 2.7097 2.8420 2.8420 2.9224 2.9224 2.9776 2.9776 3.2790 3.2790 3.3978 3.3978 12.0223 12.0223 13.9387 13.9387 14.1010 14.1010 16.3111 16.3112 k = 0.1429 0.1429-0.0000 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2686 -34.2686 -33.9816 -33.9816 -33.9808 -33.9808 -18.4640 -18.4640 -16.2968 -16.2968 -15.8950 -15.8950 -15.8695 -15.8695 -3.1396 -3.1396 -2.3686 -2.3686 -2.2935 -2.2935 1.2032 1.2032 1.4183 1.4183 1.6073 1.6073 2.7354 2.7354 2.8520 2.8520 2.9586 2.9586 2.9759 2.9759 3.2919 3.2919 3.4011 3.4011 11.9376 11.9376 13.8890 13.8890 14.0294 14.0294 16.2937 16.2937 k = 0.1339 0.1339-0.0000 ( 3327 PWs) bands (ev): -67.3168 -67.3168 -34.2686 -34.2686 -33.9815 -33.9815 -33.9807 -33.9807 -18.4698 -18.4698 -16.2970 -16.2970 -15.8911 -15.8911 -15.8685 -15.8685 -3.1426 -3.1426 -2.3706 -2.3706 -2.3027 -2.3027 1.2271 1.2271 1.4188 1.4188 1.5872 1.5872 2.7585 2.7585 2.8615 2.8615 2.9666 2.9666 3.0041 3.0041 3.3041 3.3041 3.4046 3.4046 11.8561 11.8561 13.8409 13.8409 13.9614 13.9614 16.2769 16.2769 k = 0.1250 0.1250-0.0000 ( 3327 PWs) bands (ev): -67.3168 -67.3168 -34.2685 -34.2685 -33.9813 -33.9813 -33.9807 -33.9807 -18.4754 -18.4754 -16.2971 -16.2971 -15.8874 -15.8874 -15.8675 -15.8675 -3.1457 -3.1457 -2.3727 -2.3727 -2.3119 -2.3119 1.2501 1.2501 1.4194 1.4194 1.5683 1.5683 2.7796 2.7796 2.8705 2.8705 2.9635 2.9635 3.0442 3.0442 3.3156 3.3156 3.4081 3.4081 11.7782 11.7782 13.7948 13.7948 13.8973 13.8973 16.2607 16.2607 k = 0.1161 0.1161-0.0000 ( 3325 PWs) bands (ev): -67.3168 -67.3168 -34.2684 -34.2684 -33.9812 -33.9812 -33.9807 -33.9807 -18.4807 -18.4807 -16.2971 -16.2971 -15.8839 -15.8839 -15.8666 -15.8666 -3.1489 -3.1489 -2.3746 -2.3746 -2.3209 -2.3209 1.2720 1.2720 1.4202 1.4202 1.5507 1.5507 2.7991 2.7991 2.8791 2.8791 2.9603 2.9603 3.0843 3.0843 3.3264 3.3264 3.4117 3.4117 11.7042 11.7042 13.7507 13.7507 13.8371 13.8371 16.2454 16.2454 k = 0.1071 0.1071-0.0000 ( 3321 PWs) bands (ev): -67.3168 -67.3168 -34.2683 -34.2683 -33.9811 -33.9811 -33.9806 -33.9806 -18.4857 -18.4857 -16.2970 -16.2970 -15.8806 -15.8806 -15.8658 -15.8658 -3.1521 -3.1521 -2.3766 -2.3766 -2.3297 -2.3297 1.2927 1.2927 1.4212 1.4212 1.5343 1.5343 2.8173 2.8173 2.8871 2.8871 2.9573 2.9573 3.1233 3.1233 3.3367 3.3367 3.4154 3.4154 11.6343 11.6343 13.7090 13.7090 13.7809 13.7809 16.2308 16.2308 k = 0.0982 0.0982-0.0000 ( 3309 PWs) bands (ev): -67.3168 -67.3168 -34.2682 -34.2682 -33.9810 -33.9810 -33.9806 -33.9806 -18.4903 -18.4903 -16.2969 -16.2969 -15.8775 -15.8775 -15.8650 -15.8650 -3.1552 -3.1552 -2.3784 -2.3784 -2.3381 -2.3381 1.3119 1.3119 1.4225 1.4225 1.5193 1.5193 2.8343 2.8343 2.8946 2.8946 2.9547 2.9547 3.1602 3.1602 3.3467 3.3467 3.4190 3.4190 11.5688 11.5688 13.6697 13.6697 13.7288 13.7288 16.2171 16.2171 k = 0.0893 0.0893-0.0000 ( 3311 PWs) bands (ev): -67.3168 -67.3168 -34.2682 -34.2682 -33.9809 -33.9809 -33.9805 -33.9805 -18.4947 -18.4947 -16.2968 -16.2968 -15.8746 -15.8746 -15.8643 -15.8643 -3.1583 -3.1583 -2.3800 -2.3800 -2.3462 -2.3462 1.3293 1.3293 1.4239 1.4239 1.5057 1.5057 2.8501 2.8501 2.9014 2.9014 2.9525 2.9525 3.1945 3.1945 3.3564 3.3564 3.4225 3.4225 11.5079 11.5079 13.6332 13.6332 13.6810 13.6810 16.2043 16.2043 k = 0.0804 0.0804-0.0000 ( 3311 PWs) bands (ev): -67.3168 -67.3168 -34.2681 -34.2681 -33.9808 -33.9808 -33.9805 -33.9805 -18.4986 -18.4986 -16.2967 -16.2967 -15.8720 -15.8720 -15.8636 -15.8636 -3.1612 -3.1612 -2.3816 -2.3816 -2.3537 -2.3537 1.3448 1.3448 1.4256 1.4256 1.4936 1.4936 2.8647 2.8647 2.9075 2.9075 2.9508 2.9508 3.2254 3.2254 3.3662 3.3662 3.4260 3.4260 11.4519 11.4519 13.5995 13.5995 13.6374 13.6374 16.1925 16.1925 k = 0.0714 0.0714-0.0000 ( 3315 PWs) bands (ev): -67.3168 -67.3168 -34.2681 -34.2681 -33.9807 -33.9807 -33.9805 -33.9805 -18.5023 -18.5023 -16.2965 -16.2965 -15.8697 -15.8697 -15.8630 -15.8630 -3.1640 -3.1640 -2.3831 -2.3831 -2.3606 -2.3606 1.3581 1.3581 1.4277 1.4277 1.4830 1.4830 2.8779 2.8779 2.9128 2.9128 2.9496 2.9496 3.2524 3.2524 3.3763 3.3763 3.4292 3.4292 11.4010 11.4010 13.5688 13.5688 13.5982 13.5982 16.1816 16.1816 k = 0.0625 0.0625-0.0000 ( 3319 PWs) bands (ev): -67.3168 -67.3168 -34.2680 -34.2680 -33.9806 -33.9806 -33.9805 -33.9805 -18.5055 -18.5055 -16.2964 -16.2964 -15.8676 -15.8676 -15.8624 -15.8624 -3.1665 -3.1665 -2.3843 -2.3843 -2.3670 -2.3670 1.3688 1.3688 1.4303 1.4303 1.4741 1.4741 2.8897 2.8897 2.9172 2.9172 2.9490 2.9490 3.2751 3.2751 3.3871 3.3871 3.4322 3.4322 11.3555 11.3555 13.5414 13.5414 13.5635 13.5635 16.1717 16.1718 k = 0.0536 0.0536-0.0000 ( 3325 PWs) bands (ev): -67.3168 -67.3168 -34.2680 -34.2680 -33.9806 -33.9806 -33.9805 -33.9805 -18.5083 -18.5083 -16.2962 -16.2962 -15.8657 -15.8657 -15.8620 -15.8620 -3.1688 -3.1688 -2.3855 -2.3855 -2.3726 -2.3726 1.3768 1.3768 1.4335 1.4335 1.4667 1.4667 2.9000 2.9000 2.9207 2.9207 2.9492 2.9492 3.2932 3.2932 3.3984 3.3984 3.4350 3.4350 11.3156 11.3156 13.5173 13.5173 13.5333 13.5333 16.1629 16.1629 k = 0.0446 0.0446-0.0000 ( 3329 PWs) bands (ev): -67.3168 -67.3168 -34.2680 -34.2680 -33.9805 -33.9805 -33.9804 -33.9804 -18.5107 -18.5107 -16.2961 -16.2961 -15.8642 -15.8642 -15.8615 -15.8615 -3.1708 -3.1708 -2.3865 -2.3865 -2.3774 -2.3774 1.3823 1.3823 1.4372 1.4372 1.4610 1.4610 2.9086 2.9086 2.9233 2.9233 2.9501 2.9501 3.3070 3.3070 3.4099 3.4099 3.4374 3.4374 11.2814 11.2814 13.4967 13.4967 13.5076 13.5076 16.1551 16.1552 k = 0.0357 0.0357-0.0000 ( 3331 PWs) bands (ev): -67.3168 -67.3168 -34.2680 -34.2680 -33.9805 -33.9805 -33.9804 -33.9804 -18.5127 -18.5127 -16.2959 -16.2959 -15.8629 -15.8629 -15.8612 -15.8612 -3.1725 -3.1725 -2.3873 -2.3873 -2.3814 -2.3814 1.3856 1.3856 1.4411 1.4411 1.4566 1.4566 2.9154 2.9154 2.9250 2.9250 2.9515 2.9515 3.3170 3.3170 3.4207 3.4207 3.4395 3.4395 11.2532 11.2532 13.4797 13.4797 13.4866 13.4866 16.1485 16.1485 k = 0.0268 0.0268-0.0000 ( 3329 PWs) bands (ev): -67.3168 -67.3168 -34.2679 -34.2679 -33.9805 -33.9805 -33.9804 -33.9804 -18.5142 -18.5142 -16.2958 -16.2958 -15.8619 -15.8619 -15.8609 -15.8609 -3.1739 -3.1739 -2.3879 -2.3879 -2.3846 -2.3846 1.3874 1.3874 1.4448 1.4448 1.4536 1.4536 2.9207 2.9207 2.9261 2.9261 2.9531 2.9531 3.3240 3.3240 3.4300 3.4300 3.4411 3.4411 11.2311 11.2311 13.4663 13.4663 13.4702 13.4702 16.1432 16.1432 k = 0.0179 0.0179-0.0000 ( 3325 PWs) bands (ev): -67.3168 -67.3168 -34.2679 -34.2679 -33.9804 -33.9804 -33.9804 -33.9804 -18.5153 -18.5153 -16.2958 -16.2958 -15.8611 -15.8611 -15.8607 -15.8607 -3.1748 -3.1748 -2.3883 -2.3883 -2.3869 -2.3869 1.3882 1.3882 1.4477 1.4477 1.4517 1.4517 2.9243 2.9243 2.9267 2.9267 2.9547 2.9547 3.3286 3.3286 3.4372 3.4372 3.4423 3.4423 11.2153 11.2153 13.4567 13.4567 13.4584 13.4584 16.1392 16.1410 k = 0.0089 0.0089-0.0000 ( 3299 PWs) bands (ev): -67.3168 -67.3168 -34.2679 -34.2679 -33.9804 -33.9804 -33.9803 -33.9803 -18.5160 -18.5160 -16.2957 -16.2957 -15.8607 -15.8607 -15.8606 -15.8606 -3.1754 -3.1754 -2.3886 -2.3886 -2.3882 -2.3882 1.3886 1.3886 1.4497 1.4497 1.4507 1.4507 2.9265 2.9265 2.9271 2.9271 2.9559 2.9559 3.3313 3.3313 3.4417 3.4417 3.4430 3.4430 11.2057 11.2057 13.4509 13.4509 13.4514 13.4514 16.1368 16.1370 k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -67.3168 -67.3168 -34.2678 -34.2678 -33.9803 -33.9803 -33.9803 -33.9803 -18.5162 -18.5162 -16.2957 -16.2957 -15.8605 -15.8605 -15.8605 -15.8605 -3.1756 -3.1756 -2.3887 -2.3887 -2.3887 -2.3887 1.3887 1.3887 1.4504 1.4504 1.4504 1.4504 2.9273 2.9273 2.9273 2.9273 2.9563 2.9563 3.3321 3.3321 3.4433 3.4433 3.4433 3.4433 11.2025 11.2025 13.4490 13.4490 13.4490 13.4490 16.1360 16.1360 k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -67.3168 -67.3168 -34.2678 -34.2678 -33.9803 -33.9803 -33.9803 -33.9803 -18.5162 -18.5162 -16.2957 -16.2957 -15.8605 -15.8605 -15.8605 -15.8605 -3.1756 -3.1756 -2.3887 -2.3887 -2.3887 -2.3887 1.3887 1.3887 1.4504 1.4504 1.4504 1.4504 2.9273 2.9273 2.9273 2.9273 2.9563 2.9563 3.3321 3.3321 3.4433 3.4433 3.4433 3.4433 11.2025 11.2025 13.4490 13.4490 13.4490 13.4490 16.1360 16.1360 k = 0.0074 0.0074 0.0074 ( 3296 PWs) bands (ev): -67.3168 -67.3168 -34.2679 -34.2679 -33.9804 -33.9804 -33.9803 -33.9803 -18.5160 -18.5160 -16.2957 -16.2957 -15.8606 -15.8606 -15.8606 -15.8606 -3.1754 -3.1754 -2.3886 -2.3886 -2.3882 -2.3882 1.3886 1.3886 1.4497 1.4497 1.4508 1.4508 2.9265 2.9265 2.9272 2.9272 2.9559 2.9559 3.3313 3.3313 3.4417 3.4417 3.4431 3.4431 11.2058 11.2058 13.4512 13.4512 13.4512 13.4512 16.1368 16.1373 k = 0.0147 0.0147 0.0147 ( 3320 PWs) bands (ev): -67.3168 -67.3168 -34.2679 -34.2679 -33.9804 -33.9804 -33.9804 -33.9804 -18.5153 -18.5153 -16.2958 -16.2958 -15.8609 -15.8609 -15.8609 -15.8609 -3.1748 -3.1748 -2.3884 -2.3884 -2.3867 -2.3867 1.3881 1.3881 1.4475 1.4475 1.4519 1.4519 2.9241 2.9241 2.9268 2.9268 2.9547 2.9547 3.3286 3.3286 3.4369 3.4369 3.4425 3.4425 11.2155 11.2155 13.4577 13.4577 13.4577 13.4577 16.1392 16.1392 k = 0.0221 0.0221 0.0221 ( 3332 PWs) bands (ev): -67.3168 -67.3168 -34.2679 -34.2679 -33.9805 -33.9805 -33.9804 -33.9804 -18.5142 -18.5142 -16.2958 -16.2958 -15.8614 -15.8614 -15.8614 -15.8614 -3.1738 -3.1738 -2.3881 -2.3881 -2.3843 -2.3843 1.3870 1.3870 1.4445 1.4445 1.4541 1.4541 2.9204 2.9204 2.9260 2.9260 2.9533 2.9533 3.3238 3.3238 3.4295 3.4295 3.4415 3.4415 11.2316 11.2316 13.4685 13.4685 13.4686 13.4686 16.1431 16.1431 k = 0.0294 0.0294 0.0294 ( 3335 PWs) bands (ev): -67.3168 -67.3168 -34.2680 -34.2680 -33.9805 -33.9805 -33.9805 -33.9805 -18.5126 -18.5126 -16.2959 -16.2959 -15.8621 -15.8621 -15.8621 -15.8621 -3.1725 -3.1725 -2.3877 -2.3877 -2.3809 -2.3809 1.3845 1.3845 1.4416 1.4416 1.4571 1.4571 2.9153 2.9153 2.9240 2.9240 2.9523 2.9523 3.3164 3.3164 3.4199 3.4199 3.4401 3.4401 11.2541 11.2541 13.4836 13.4836 13.4838 13.4838 16.1486 16.1486 k = 0.0368 0.0368 0.0368 ( 3329 PWs) bands (ev): -67.3168 -67.3168 -34.2680 -34.2680 -33.9805 -33.9805 -33.9805 -33.9805 -18.5106 -18.5106 -16.2961 -16.2961 -15.8629 -15.8629 -15.8629 -15.8629 -3.1708 -3.1708 -2.3872 -2.3872 -2.3765 -2.3765 1.3794 1.3794 1.4398 1.4398 1.4611 1.4611 2.9088 2.9088 2.9204 2.9204 2.9522 2.9522 3.3056 3.3056 3.4092 3.4092 3.4384 3.4384 11.2827 11.2827 13.5029 13.5029 13.5033 13.5033 16.1555 16.1555 k = 0.0441 0.0441 0.0441 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2680 -34.2680 -33.9805 -33.9805 -33.9805 -33.9805 -18.5081 -18.5081 -16.2962 -16.2962 -15.8639 -15.8639 -15.8639 -15.8639 -3.1688 -3.1688 -2.3866 -2.3866 -2.3712 -2.3712 1.3710 1.3710 1.4400 1.4400 1.4660 1.4660 2.9010 2.9010 2.9147 2.9147 2.9535 2.9535 3.2905 3.2905 3.3984 3.3984 3.4363 3.4363 11.3174 11.3174 13.5263 13.5263 13.5269 13.5269 16.1638 16.1638 k = 0.0515 0.0515 0.0515 ( 3329 PWs) bands (ev): -67.3168 -67.3168 -34.2681 -34.2681 -33.9806 -33.9806 -33.9806 -33.9806 -18.5053 -18.5053 -16.2963 -16.2963 -15.8651 -15.8651 -15.8651 -15.8651 -3.1665 -3.1665 -2.3860 -2.3860 -2.3651 -2.3651 1.3588 1.3588 1.4425 1.4425 1.4717 1.4717 2.8919 2.8919 2.9070 2.9070 2.9560 2.9560 3.2704 3.2704 3.3882 3.3882 3.4338 3.4338 11.3580 11.3580 13.5539 13.5539 13.5547 13.5547 16.1733 16.1733 k = 0.0588 0.0588 0.0588 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2681 -34.2681 -33.9806 -33.9806 -33.9806 -33.9806 -18.5020 -18.5020 -16.2964 -16.2964 -15.8665 -15.8665 -15.8664 -15.8664 -3.1640 -3.1640 -2.3853 -2.3853 -2.3581 -2.3581 1.3433 1.3433 1.4472 1.4472 1.4783 1.4783 2.8817 2.8817 2.8977 2.8977 2.9597 2.9597 3.2453 3.2453 3.3792 3.3792 3.4310 3.4310 11.4042 11.4042 13.5854 13.5854 13.5864 13.5864 16.1838 16.1838 k = 0.0662 0.0662 0.0662 ( 3317 PWs) bands (ev): -67.3168 -67.3168 -34.2681 -34.2681 -33.9807 -33.9807 -33.9806 -33.9806 -18.4983 -18.4983 -16.2965 -16.2965 -15.8681 -15.8681 -15.8680 -15.8680 -3.1614 -3.1614 -2.3847 -2.3847 -2.3503 -2.3503 1.3248 1.3248 1.4535 1.4535 1.4857 1.4857 2.8705 2.8705 2.8870 2.8870 2.9642 2.9642 3.2153 3.2153 3.3714 3.3714 3.4279 3.4279 11.4557 11.4557 13.6208 13.6208 13.6221 13.6221 16.1954 16.1954 k = 0.0735 0.0735 0.0735 ( 3320 PWs) bands (ev): -67.3168 -67.3168 -34.2682 -34.2682 -33.9807 -33.9807 -33.9807 -33.9807 -18.4943 -18.4943 -16.2965 -16.2965 -15.8698 -15.8698 -15.8697 -15.8697 -3.1586 -3.1586 -2.3841 -2.3841 -2.3419 -2.3419 1.3038 1.3038 1.4614 1.4614 1.4940 1.4940 2.8583 2.8583 2.8750 2.8750 2.9695 2.9695 3.1808 3.1808 3.3645 3.3645 3.4245 3.4245 11.5125 11.5125 13.6599 13.6599 13.6615 13.6615 16.2077 16.2077 k = 0.0809 0.0809 0.0809 ( 3320 PWs) bands (ev): -67.3168 -67.3168 -34.2683 -34.2683 -33.9808 -33.9808 -33.9808 -33.9808 -18.4898 -18.4898 -16.2965 -16.2965 -15.8716 -15.8716 -15.8715 -15.8715 -3.1558 -3.1558 -2.3836 -2.3836 -2.3328 -2.3328 1.2805 1.2805 1.4705 1.4705 1.5032 1.5032 2.8452 2.8452 2.8620 2.8620 2.9755 2.9755 3.1426 3.1426 3.3582 3.3582 3.4208 3.4208 11.5741 11.5741 13.7027 13.7027 13.7046 13.7046 16.2205 16.2205 k = 0.0882 0.0882 0.0882 ( 3320 PWs) bands (ev): -67.3168 -67.3168 -34.2683 -34.2683 -33.9809 -33.9809 -33.9809 -33.9809 -18.4851 -18.4851 -16.2964 -16.2964 -15.8737 -15.8737 -15.8736 -15.8736 -3.1529 -3.1529 -2.3833 -2.3833 -2.3232 -2.3232 1.2552 1.2552 1.4809 1.4809 1.5132 1.5132 2.8314 2.8314 2.8480 2.8480 2.9822 2.9822 3.1011 3.1011 3.3523 3.3523 3.4168 3.4168 11.6403 11.6403 13.7490 13.7490 13.7512 13.7512 16.2337 16.2337 k = 0.0956 0.0956 0.0956 ( 3308 PWs) bands (ev): -67.3168 -67.3168 -34.2684 -34.2684 -33.9809 -33.9809 -33.9809 -33.9809 -18.4800 -18.4800 -16.2962 -16.2962 -15.8759 -15.8759 -15.8757 -15.8757 -3.1502 -3.1502 -2.3832 -2.3832 -2.3131 -2.3131 1.2280 1.2280 1.4924 1.4924 1.5241 1.5241 2.8170 2.8170 2.8333 2.8333 2.9894 2.9894 3.0570 3.0570 3.3467 3.3467 3.4126 3.4126 11.7108 11.7108 13.7987 13.7987 13.8011 13.8011 16.2470 16.2471 k = 0.1029 0.1029 0.1029 ( 3308 PWs) bands (ev): -67.3168 -67.3168 -34.2685 -34.2685 -33.9810 -33.9810 -33.9810 -33.9810 -18.4746 -18.4746 -16.2959 -16.2959 -15.8782 -15.8782 -15.8780 -15.8780 -3.1476 -3.1476 -2.3832 -2.3832 -2.3026 -2.3026 1.1993 1.1993 1.5049 1.5049 1.5359 1.5359 2.8022 2.8022 2.8180 2.8180 2.9972 2.9972 3.0105 3.0105 3.3413 3.3413 3.4082 3.4082 11.7852 11.7852 13.8515 13.8515 13.8543 13.8543 16.2603 16.2603 k = 0.1103 0.1103 0.1103 ( 3320 PWs) bands (ev): -67.3168 -67.3168 -34.2686 -34.2686 -33.9811 -33.9811 -33.9811 -33.9811 -18.4689 -18.4689 -16.2955 -16.2955 -15.8807 -15.8807 -15.8805 -15.8805 -3.1452 -3.1452 -2.3836 -2.3836 -2.2919 -2.2919 1.1690 1.1690 1.5183 1.5183 1.5484 1.5484 2.7869 2.7869 2.8020 2.8020 2.9618 2.9618 3.0057 3.0057 3.3359 3.3359 3.4035 3.4035 11.8633 11.8633 13.9074 13.9074 13.9105 13.9105 16.2731 16.2731 k = 0.1176 0.1176 0.1176 ( 3320 PWs) bands (ev): -67.3168 -67.3168 -34.2687 -34.2687 -33.9812 -33.9812 -33.9812 -33.9812 -18.4629 -18.4629 -16.2949 -16.2949 -15.8833 -15.8833 -15.8831 -15.8831 -3.1430 -3.1430 -2.3842 -2.3842 -2.2810 -2.2810 1.1376 1.1376 1.5328 1.5328 1.5618 1.5618 2.7714 2.7714 2.7857 2.7857 2.9117 2.9117 3.0146 3.0146 3.3306 3.3306 3.3987 3.3987 11.9448 11.9448 13.9661 13.9661 13.9695 13.9695 16.2852 16.2852 k = 0.1250 0.1250 0.1250 ( 3329 PWs) bands (ev): -67.3168 -67.3168 -34.2688 -34.2688 -33.9813 -33.9813 -33.9813 -33.9813 -18.4567 -18.4567 -16.2942 -16.2942 -15.8860 -15.8860 -15.8858 -15.8858 -3.1412 -3.1412 -2.3853 -2.3853 -2.2701 -2.2701 1.1050 1.1050 1.5482 1.5482 1.5761 1.5761 2.7558 2.7558 2.7690 2.7690 2.8606 2.8606 3.0240 3.0240 3.3253 3.3253 3.3937 3.3937 12.0292 12.0292 14.0275 14.0275 14.0312 14.0312 16.2965 16.2965 k = 0.1324 0.1324 0.1324 ( 3332 PWs) bands (ev): -67.3168 -67.3168 -34.2689 -34.2689 -33.9815 -33.9815 -33.9814 -33.9814 -18.4503 -18.4503 -16.2932 -16.2932 -15.8889 -15.8889 -15.8886 -15.8886 -3.1398 -3.1398 -2.3867 -2.3867 -2.2594 -2.2594 1.0715 1.0715 1.5646 1.5646 1.5912 1.5912 2.7403 2.7403 2.7518 2.7518 2.8089 2.8089 3.0339 3.0339 3.3201 3.3201 3.3886 3.3886 12.1164 12.1164 14.0914 14.0914 14.0953 14.0953 16.3065 16.3065 k = 0.1397 0.1397 0.1397 ( 3329 PWs) bands (ev): -67.3168 -67.3168 -34.2690 -34.2690 -33.9816 -33.9816 -33.9815 -33.9815 -18.4437 -18.4437 -16.2921 -16.2921 -15.8918 -15.8918 -15.8916 -15.8916 -3.1388 -3.1388 -2.3887 -2.3887 -2.2490 -2.2490 1.0372 1.0372 1.5818 1.5818 1.6071 1.6071 2.7249 2.7249 2.7327 2.7327 2.7586 2.7586 3.0442 3.0442 3.3149 3.3149 3.3834 3.3834 12.2059 12.2059 14.1575 14.1575 14.1617 14.1617 16.3151 16.3151 k = 0.1471 0.1471 0.1471 ( 3326 PWs) bands (ev): -67.3168 -67.3168 -34.2691 -34.2691 -33.9817 -33.9817 -33.9816 -33.9816 -18.4369 -18.4369 -16.2907 -16.2907 -15.8949 -15.8949 -15.8946 -15.8946 -3.1383 -3.1383 -2.3911 -2.3911 -2.2390 -2.2390 1.0024 1.0024 1.6000 1.6000 1.6239 1.6239 2.6976 2.6976 2.7098 2.7098 2.7242 2.7242 3.0550 3.0550 3.3098 3.3098 3.3782 3.3782 12.2974 12.2974 14.2256 14.2256 14.2300 14.2300 16.3220 16.3221 k = 0.1544 0.1544 0.1544 ( 3326 PWs) bands (ev): -67.3168 -67.3168 -34.2692 -34.2692 -33.9818 -33.9818 -33.9817 -33.9817 -18.4300 -18.4300 -16.2891 -16.2891 -15.8981 -15.8981 -15.8978 -15.8978 -3.1384 -3.1384 -2.3941 -2.3941 -2.2296 -2.2296 0.9671 0.9671 1.6189 1.6189 1.6414 1.6414 2.6471 2.6471 2.6950 2.6950 2.7056 2.7056 3.0662 3.0662 3.3049 3.3049 3.3730 3.3730 12.3906 12.3906 14.2955 14.2955 14.3001 14.3001 16.3271 16.3271 k = 0.1618 0.1618 0.1618 ( 3320 PWs) bands (ev): -67.3168 -67.3168 -34.2693 -34.2693 -33.9819 -33.9819 -33.9819 -33.9819 -18.4230 -18.4230 -16.2872 -16.2872 -15.9013 -15.9013 -15.9010 -15.9010 -3.1391 -3.1391 -2.3977 -2.3977 -2.2211 -2.2211 0.9316 0.9316 1.6388 1.6388 1.6598 1.6598 2.5954 2.5954 2.6808 2.6808 2.6890 2.6890 3.0778 3.0778 3.3000 3.3000 3.3677 3.3677 12.4850 12.4850 14.3669 14.3669 14.3716 14.3716 16.3301 16.3301 k = 0.1691 0.1691 0.1691 ( 3320 PWs) bands (ev): -67.3168 -67.3168 -34.2694 -34.2694 -33.9820 -33.9820 -33.9820 -33.9820 -18.4159 -18.4159 -16.2850 -16.2850 -15.9047 -15.9047 -15.9043 -15.9043 -3.1405 -3.1405 -2.4019 -2.4019 -2.2134 -2.2134 0.8959 0.8959 1.6594 1.6594 1.6789 1.6789 2.5441 2.5441 2.6670 2.6670 2.6732 2.6732 3.0898 3.0898 3.2952 3.2952 3.3625 3.3625 12.5805 12.5805 14.4394 14.4394 14.4441 14.4441 16.3309 16.3309 k = 0.1765 0.1765 0.1765 ( 3320 PWs) bands (ev): -67.3168 -67.3168 -34.2695 -34.2695 -33.9822 -33.9822 -33.9821 -33.9821 -18.4088 -18.4088 -16.2825 -16.2825 -15.9081 -15.9081 -15.9077 -15.9077 -3.1426 -3.1426 -2.4068 -2.4068 -2.2069 -2.2069 0.8602 0.8602 1.6808 1.6808 1.6988 1.6988 2.4938 2.4938 2.6540 2.6540 2.6579 2.6579 3.1021 3.1021 3.2906 3.2906 3.3574 3.3574 12.6765 12.6765 14.5128 14.5128 14.5174 14.5174 16.3296 16.3296 k = 0.1838 0.1838 0.1838 ( 3338 PWs) bands (ev): -67.3168 -67.3168 -34.2697 -34.2697 -33.9823 -33.9823 -33.9823 -33.9823 -18.4016 -18.4016 -16.2797 -16.2797 -15.9116 -15.9116 -15.9111 -15.9111 -3.1454 -3.1454 -2.4124 -2.4124 -2.2017 -2.2017 0.8244 0.8244 1.7029 1.7029 1.7193 1.7193 2.4448 2.4448 2.6416 2.6416 2.6432 2.6432 3.1146 3.1146 3.2862 3.2862 3.3523 3.3523 12.7727 12.7727 14.5865 14.5865 14.5910 14.5910 16.3262 16.3262 k = 0.1912 0.1912 0.1912 ( 3332 PWs) bands (ev): -67.3168 -67.3168 -34.2698 -34.2698 -33.9824 -33.9824 -33.9824 -33.9824 -18.3944 -18.3944 -16.2765 -16.2765 -15.9151 -15.9151 -15.9146 -15.9146 -3.1489 -3.1489 -2.4186 -2.4186 -2.1980 -2.1980 0.7890 0.7890 1.7257 1.7257 1.7406 1.7406 2.3977 2.3977 2.6292 2.6292 2.6301 2.6301 3.1276 3.1276 3.2821 3.2821 3.3474 3.3474 12.8688 12.8688 14.6600 14.6600 14.6644 14.6644 16.3209 16.3209 k = 0.1985 0.1985 0.1985 ( 3329 PWs) bands (ev): -67.3168 -67.3168 -34.2699 -34.2699 -33.9826 -33.9826 -33.9825 -33.9825 -18.3873 -18.3873 -16.2730 -16.2730 -15.9187 -15.9187 -15.9181 -15.9181 -3.1532 -3.1532 -2.4256 -2.4256 -2.1958 -2.1958 0.7537 0.7537 1.7492 1.7492 1.7626 1.7626 2.3526 2.3526 2.6159 2.6159 2.6194 2.6194 3.1408 3.1408 3.2783 3.2783 3.3428 3.3428 12.9643 12.9643 14.7329 14.7329 14.7368 14.7368 16.3133 16.3133 k = 0.2059 0.2059 0.2059 ( 3335 PWs) bands (ev): -67.3168 -67.3168 -34.2701 -34.2701 -33.9827 -33.9827 -33.9827 -33.9827 -18.3801 -18.3801 -16.2692 -16.2692 -15.9223 -15.9223 -15.9217 -15.9217 -3.1584 -3.1584 -2.4333 -2.4333 -2.1954 -2.1954 0.7188 0.7188 1.7733 1.7733 1.7852 1.7852 2.3098 2.3098 2.6032 2.6032 2.6096 2.6096 3.1542 3.1542 3.2747 3.2747 3.3384 3.3384 13.0589 13.0589 14.8042 14.8042 14.8076 14.8076 16.3036 16.3036 k = 0.2132 0.2132 0.2132 ( 3329 PWs) bands (ev): -67.3168 -67.3168 -34.2702 -34.2702 -33.9828 -33.9828 -33.9828 -33.9828 -18.3731 -18.3731 -16.2650 -16.2650 -15.9259 -15.9259 -15.9253 -15.9253 -3.1643 -3.1643 -2.4417 -2.4417 -2.1968 -2.1968 0.6842 0.6842 1.7980 1.7980 1.8084 1.8084 2.2697 2.2697 2.5914 2.5914 2.6007 2.6007 3.1678 3.1678 3.2716 3.2716 3.3343 3.3343 13.1520 13.1520 14.8732 14.8732 14.8759 14.8759 16.2935 16.2935 k = 0.2206 0.2206 0.2206 ( 3329 PWs) bands (ev): -67.3168 -67.3168 -34.2703 -34.2703 -33.9830 -33.9830 -33.9829 -33.9829 -18.3661 -18.3661 -16.2604 -16.2604 -15.9296 -15.9296 -15.9290 -15.9290 -3.1710 -3.1710 -2.4509 -2.4509 -2.2002 -2.2002 0.6499 0.6499 1.8231 1.8231 1.8322 1.8322 2.2327 2.2327 2.5804 2.5804 2.5928 2.5928 3.1815 3.1815 3.2690 3.2690 3.3305 3.3305 13.2434 13.2434 14.9387 14.9387 14.9404 14.9404 16.2840 16.2840 k = 0.2279 0.2279 0.2279 ( 3329 PWs) bands (ev): -67.3168 -67.3168 -34.2705 -34.2705 -33.9831 -33.9831 -33.9831 -33.9831 -18.3593 -18.3593 -16.2554 -16.2554 -15.9332 -15.9332 -15.9326 -15.9326 -3.1785 -3.1785 -2.4607 -2.4607 -2.2056 -2.2056 0.6159 0.6159 1.8487 1.8487 1.8565 1.8565 2.1988 2.1988 2.5701 2.5701 2.5858 2.5858 3.1954 3.1954 3.2668 3.2668 3.3271 3.3271 13.3325 13.3325 14.9994 14.9994 14.9999 14.9999 16.2766 16.2766 k = 0.2353 0.2353 0.2353 ( 3317 PWs) bands (ev): -67.3168 -67.3168 -34.2706 -34.2706 -33.9832 -33.9832 -33.9832 -33.9832 -18.3526 -18.3526 -16.2501 -16.2501 -15.9369 -15.9369 -15.9362 -15.9362 -3.1868 -3.1868 -2.4713 -2.4713 -2.2131 -2.2131 0.5822 0.5822 1.8746 1.8746 1.8813 1.8813 2.1685 2.1685 2.5608 2.5608 2.5798 2.5798 3.2094 3.2094 3.2653 3.2653 3.3243 3.3243 13.4189 13.4189 15.0528 15.0528 15.0537 15.0537 16.2727 16.2727 k = 0.2426 0.2426 0.2426 ( 3317 PWs) bands (ev): -67.3168 -67.3168 -34.2707 -34.2707 -33.9834 -33.9834 -33.9834 -33.9834 -18.3460 -18.3460 -16.2444 -16.2444 -15.9406 -15.9406 -15.9399 -15.9399 -3.1959 -3.1959 -2.4825 -2.4825 -2.2227 -2.2227 0.5488 0.5488 1.9007 1.9007 1.9064 1.9064 2.1419 2.1419 2.5521 2.5521 2.5746 2.5746 3.2233 3.2233 3.2644 3.2644 3.3219 3.3219 13.5020 13.5020 15.0974 15.0974 15.0998 15.0998 16.2743 16.2743 k = 0.2500 0.2500 0.2500 ( 3329 PWs) bands (ev): -67.3168 -67.3168 -34.2709 -34.2709 -33.9836 -33.9836 -33.9835 -33.9835 -18.3396 -18.3396 -16.2384 -16.2384 -15.9442 -15.9442 -15.9435 -15.9435 -3.2057 -3.2057 -2.4944 -2.4944 -2.2343 -2.2343 0.5155 0.5155 1.9269 1.9269 1.9318 1.9318 2.1191 2.1191 2.5443 2.5443 2.5704 2.5704 3.2369 3.2369 3.2645 3.2645 3.3200 3.3200 13.5815 13.5815 15.1319 15.1319 15.1360 15.1360 16.2831 16.2831 k = 0.2574 0.2574 0.2574 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2710 -34.2710 -33.9837 -33.9837 -33.9836 -33.9836 -18.3334 -18.3334 -16.2320 -16.2320 -15.9479 -15.9479 -15.9472 -15.9472 -3.2162 -3.2162 -2.5069 -2.5069 -2.2480 -2.2480 0.4824 0.4824 1.9531 1.9531 1.9575 1.9575 2.1006 2.1006 2.5374 2.5374 2.5671 2.5671 3.2496 3.2496 3.2663 3.2663 3.3187 3.3187 13.6569 13.6569 15.1551 15.1551 15.1607 15.1607 16.3010 16.3010 k = 0.2647 0.2647 0.2647 ( 3323 PWs) bands (ev): -67.3168 -67.3168 -34.2711 -34.2711 -33.9838 -33.9838 -33.9838 -33.9838 -18.3274 -18.3274 -16.2252 -16.2252 -15.9515 -15.9515 -15.9508 -15.9508 -3.2274 -3.2274 -2.5199 -2.5199 -2.2637 -2.2637 0.4493 0.4493 1.9788 1.9788 1.9833 1.9833 2.0865 2.0865 2.5311 2.5311 2.5646 2.5646 3.2586 3.2586 3.2726 3.2726 3.3182 3.3182 13.7278 13.7278 15.1661 15.1661 15.1730 15.1730 16.3291 16.3291 k = 0.2721 0.2721 0.2721 ( 3317 PWs) bands (ev): -67.3167 -67.3167 -34.2712 -34.2712 -33.9840 -33.9840 -33.9839 -33.9839 -18.3216 -18.3216 -16.2182 -16.2182 -15.9551 -15.9551 -15.9543 -15.9543 -3.2393 -3.2393 -2.5335 -2.5335 -2.2812 -2.2812 0.4164 0.4164 2.0035 2.0035 2.0093 2.0093 2.0776 2.0776 2.5257 2.5257 2.5630 2.5630 3.2630 3.2630 3.2842 3.2842 3.3184 3.3184 13.7936 13.7936 15.1648 15.1648 15.1727 15.1727 16.3678 16.3678 k = 0.2794 0.2794 0.2794 ( 3323 PWs) bands (ev): -67.3167 -67.3167 -34.2714 -34.2714 -33.9841 -33.9841 -33.9841 -33.9841 -18.3160 -18.3160 -16.2108 -16.2108 -15.9587 -15.9587 -15.9579 -15.9579 -3.2518 -3.2518 -2.5475 -2.5475 -2.3004 -2.3004 0.3834 0.3834 2.0253 2.0253 2.0352 2.0352 2.0755 2.0755 2.5210 2.5210 2.5621 2.5621 3.2663 3.2663 3.2976 3.2976 3.3193 3.3193 13.8540 13.8540 15.1517 15.1517 15.1603 15.1603 16.4168 16.4168 k = 0.2868 0.2868 0.2868 ( 3311 PWs) bands (ev): -67.3167 -67.3167 -34.2715 -34.2715 -33.9842 -33.9842 -33.9842 -33.9842 -18.3107 -18.3107 -16.2031 -16.2031 -15.9621 -15.9621 -15.9613 -15.9613 -3.2648 -3.2648 -2.5619 -2.5619 -2.3213 -2.3213 0.3505 0.3505 2.0408 2.0408 2.0611 2.0611 2.0835 2.0835 2.5170 2.5170 2.5619 2.5619 3.2701 3.2701 3.3114 3.3114 3.3211 3.3211 13.9087 13.9087 15.1281 15.1281 15.1370 15.1370 16.4752 16.4752 k = 0.2941 0.2941 0.2941 ( 3311 PWs) bands (ev): -67.3167 -67.3167 -34.2716 -34.2716 -33.9844 -33.9844 -33.9843 -33.9843 -18.3056 -18.3056 -16.1952 -16.1952 -15.9656 -15.9656 -15.9647 -15.9647 -3.2783 -3.2783 -2.5767 -2.5767 -2.3437 -2.3437 0.3177 0.3177 2.0497 2.0497 2.0867 2.0867 2.1016 2.1016 2.5136 2.5136 2.5624 2.5624 3.2745 3.2745 3.3237 3.3237 3.3253 3.3253 13.9574 13.9574 15.0953 15.0953 15.1043 15.1043 16.5417 16.5417 k = 0.3015 0.3015 0.3015 ( 3311 PWs) bands (ev): -67.3167 -67.3167 -34.2718 -34.2718 -33.9845 -33.9845 -33.9845 -33.9845 -18.3007 -18.3007 -16.1871 -16.1871 -15.9690 -15.9690 -15.9681 -15.9681 -3.2923 -3.2923 -2.5918 -2.5918 -2.3673 -2.3673 0.2849 0.2849 2.0572 2.0572 2.1120 2.1120 2.1243 2.1243 2.5108 2.5108 2.5634 2.5634 3.2798 3.2798 3.3272 3.3272 3.3391 3.3391 13.9999 13.9999 15.0548 15.0548 15.0637 15.0637 16.6151 16.6151 k = 0.3088 0.3088 0.3088 ( 3323 PWs) bands (ev): -67.3167 -67.3167 -34.2719 -34.2719 -33.9846 -33.9846 -33.9846 -33.9846 -18.2960 -18.2960 -16.1788 -16.1788 -15.9723 -15.9723 -15.9714 -15.9714 -3.3066 -3.3066 -2.6071 -2.6071 -2.3920 -2.3920 0.2522 0.2522 2.0664 2.0664 2.1369 2.1369 2.1482 2.1482 2.5085 2.5085 2.5649 2.5649 3.2859 3.2859 3.3315 3.3315 3.3528 3.3528 14.0362 14.0362 15.0081 15.0081 15.0168 15.0168 16.6941 16.6941 k = 0.3162 0.3162 0.3162 ( 3323 PWs) bands (ev): -67.3167 -67.3167 -34.2720 -34.2720 -33.9848 -33.9848 -33.9848 -33.9848 -18.2917 -18.2917 -16.1703 -16.1703 -15.9755 -15.9755 -15.9746 -15.9746 -3.3213 -3.3213 -2.6225 -2.6225 -2.4177 -2.4177 0.2198 0.2198 2.0781 2.0781 2.1613 2.1613 2.1724 2.1724 2.5069 2.5069 2.5668 2.5668 3.2930 3.2930 3.3369 3.3369 3.3663 3.3663 14.0661 14.0661 14.9565 14.9565 14.9648 14.9648 16.7777 16.7777 k = 0.3235 0.3235 0.3235 ( 3317 PWs) bands (ev): -67.3167 -67.3167 -34.2721 -34.2721 -33.9849 -33.9849 -33.9849 -33.9849 -18.2875 -18.2875 -16.1617 -16.1617 -15.9787 -15.9787 -15.9778 -15.9778 -3.3363 -3.3363 -2.6380 -2.6380 -2.4440 -2.4440 0.1877 0.1877 2.0922 2.0922 2.1852 2.1852 2.1964 2.1964 2.5057 2.5057 2.5691 2.5691 3.3011 3.3011 3.3433 3.3433 3.3796 3.3796 14.0899 14.0899 14.9011 14.9011 14.9091 14.9091 16.8649 16.8649 k = 0.3309 0.3309 0.3309 ( 3314 PWs) bands (ev): -67.3167 -67.3167 -34.2723 -34.2723 -33.9850 -33.9850 -33.9850 -33.9850 -18.2836 -18.2836 -16.1529 -16.1529 -15.9818 -15.9818 -15.9808 -15.9808 -3.3514 -3.3514 -2.6535 -2.6535 -2.4708 -2.4708 0.1559 0.1559 2.1087 2.1087 2.2084 2.2084 2.2199 2.2199 2.5050 2.5050 2.5717 2.5717 3.3100 3.3100 3.3506 3.3506 3.3926 3.3926 14.1076 14.1076 14.8429 14.8429 14.8506 14.8506 16.9550 16.9550 k = 0.3382 0.3382 0.3382 ( 3314 PWs) bands (ev): -67.3167 -67.3167 -34.2724 -34.2724 -33.9851 -33.9851 -33.9851 -33.9851 -18.2799 -18.2799 -16.1442 -16.1442 -15.9847 -15.9847 -15.9838 -15.9838 -3.3667 -3.3667 -2.6690 -2.6690 -2.4980 -2.4980 0.1245 0.1245 2.1274 2.1274 2.2309 2.2309 2.2427 2.2427 2.5048 2.5048 2.5745 2.5745 3.3198 3.3198 3.3589 3.3589 3.4054 3.4054 14.1197 14.1197 14.7827 14.7827 14.7901 14.7901 17.0474 17.0474 k = 0.3456 0.3456 0.3456 ( 3320 PWs) bands (ev): -67.3167 -67.3167 -34.2725 -34.2725 -33.9853 -33.9853 -33.9852 -33.9852 -18.2765 -18.2765 -16.1354 -16.1354 -15.9876 -15.9876 -15.9867 -15.9867 -3.3820 -3.3820 -2.6843 -2.6843 -2.5253 -2.5253 0.0938 0.0938 2.1479 2.1479 2.2525 2.2525 2.2646 2.2646 2.5049 2.5049 2.5775 2.5775 3.3305 3.3305 3.3680 3.3680 3.4178 3.4178 14.1265 14.1265 14.7213 14.7213 14.7284 14.7284 17.1416 17.1416 k = 0.3529 0.3529 0.3529 ( 3319 PWs) bands (ev): -67.3167 -67.3167 -34.2726 -34.2726 -33.9854 -33.9854 -33.9854 -33.9854 -18.2733 -18.2733 -16.1266 -16.1266 -15.9904 -15.9904 -15.9894 -15.9894 -3.3973 -3.3973 -2.6994 -2.6994 -2.5525 -2.5525 0.0637 0.0637 2.1698 2.1698 2.2733 2.2733 2.2858 2.2858 2.5055 2.5055 2.5806 2.5806 3.3419 3.3419 3.3780 3.3780 3.4299 3.4299 14.1285 14.1285 14.6593 14.6593 14.6661 14.6661 17.2371 17.2371 k = 0.3603 0.3603 0.3603 ( 3316 PWs) bands (ev): -67.3167 -67.3167 -34.2727 -34.2727 -33.9855 -33.9855 -33.9855 -33.9855 -18.2703 -18.2703 -16.1179 -16.1179 -15.9931 -15.9931 -15.9921 -15.9921 -3.4126 -3.4126 -2.7143 -2.7143 -2.5794 -2.5794 0.0343 0.0343 2.1929 2.1929 2.2931 2.2931 2.3060 2.3060 2.5065 2.5065 2.5837 2.5837 3.3541 3.3541 3.3888 3.3888 3.4416 3.4416 14.1260 14.1260 14.5973 14.5973 14.6038 14.6038 17.3337 17.3337 k = 0.3676 0.3676 0.3676 ( 3316 PWs) bands (ev): -67.3167 -67.3167 -34.2728 -34.2728 -33.9856 -33.9856 -33.9856 -33.9856 -18.2676 -18.2676 -16.1093 -16.1093 -15.9957 -15.9957 -15.9946 -15.9946 -3.4276 -3.4276 -2.7289 -2.7289 -2.6060 -2.6060 0.0059 0.0059 2.2167 2.2167 2.3120 2.3120 2.3253 2.3253 2.5079 2.5079 2.5868 2.5868 3.3668 3.3668 3.4003 3.4003 3.4530 3.4530 14.1198 14.1198 14.5357 14.5357 14.5421 14.5421 17.4311 17.4311 k = 0.3750 0.3750 0.3750 ( 3310 PWs) bands (ev): -67.3167 -67.3167 -34.2729 -34.2729 -33.9857 -33.9857 -33.9857 -33.9857 -18.2650 -18.2650 -16.1009 -16.1009 -15.9981 -15.9981 -15.9971 -15.9971 -3.4424 -3.4424 -2.7430 -2.7430 -2.6319 -2.6319 -0.0216 -0.0216 2.2409 2.2409 2.3298 2.3298 2.3435 2.3435 2.5099 2.5099 2.5900 2.5900 3.3800 3.3800 3.4123 3.4123 3.4639 3.4639 14.1103 14.1103 14.4751 14.4751 14.4814 14.4814 17.5289 17.5289 k = 0.3824 0.3824 0.3824 ( 3310 PWs) bands (ev): -67.3167 -67.3167 -34.2730 -34.2730 -33.9858 -33.9858 -33.9858 -33.9858 -18.2627 -18.2627 -16.0926 -16.0926 -16.0004 -16.0004 -15.9994 -15.9994 -3.4569 -3.4569 -2.7567 -2.7567 -2.6571 -2.6571 -0.0480 -0.0480 2.2651 2.2651 2.3467 2.3467 2.3607 2.3607 2.5125 2.5125 2.5930 2.5930 3.3935 3.3935 3.4248 3.4248 3.4744 3.4744 14.0980 14.0980 14.4159 14.4159 14.4221 14.4221 17.6270 17.6270 k = 0.3897 0.3897 0.3897 ( 3322 PWs) bands (ev): -67.3167 -67.3167 -34.2731 -34.2731 -33.9859 -33.9859 -33.9859 -33.9859 -18.2605 -18.2605 -16.0847 -16.0847 -16.0027 -16.0027 -16.0016 -16.0016 -3.4710 -3.4710 -2.7699 -2.7699 -2.6814 -2.6814 -0.0733 -0.0733 2.2888 2.2888 2.3623 2.3623 2.3765 2.3765 2.5157 2.5157 2.5958 2.5958 3.4072 3.4072 3.4376 3.4376 3.4843 3.4843 14.0835 14.0835 14.3585 14.3585 14.3645 14.3645 17.7250 17.7250 k = 0.3971 0.3971 0.3971 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2732 -34.2732 -33.9860 -33.9860 -33.9860 -33.9860 -18.2586 -18.2586 -16.0770 -16.0770 -16.0047 -16.0047 -16.0037 -16.0037 -3.4846 -3.4846 -2.7825 -2.7825 -2.7047 -2.7047 -0.0973 -0.0973 2.3117 2.3117 2.3770 2.3770 2.3912 2.3912 2.5197 2.5197 2.5986 2.5986 3.4209 3.4209 3.4506 3.4506 3.4938 3.4938 14.0673 14.0673 14.3031 14.3031 14.3091 14.3091 17.8228 17.8228 k = 0.4044 0.4044 0.4044 ( 3325 PWs) bands (ev): -67.3167 -67.3167 -34.2733 -34.2733 -33.9861 -33.9861 -33.9861 -33.9861 -18.2568 -18.2568 -16.0696 -16.0696 -16.0067 -16.0067 -16.0056 -16.0056 -3.4977 -3.4977 -2.7945 -2.7945 -2.7268 -2.7268 -0.1200 -0.1200 2.3335 2.3335 2.3906 2.3906 2.4046 2.4046 2.5247 2.5247 2.6012 2.6012 3.4345 3.4345 3.4636 3.4636 3.5029 3.5029 14.0500 14.0500 14.2503 14.2503 14.2562 14.2562 17.9201 17.9201 k = 0.4118 0.4118 0.4118 ( 3325 PWs) bands (ev): -67.3167 -67.3167 -34.2734 -34.2734 -33.9862 -33.9862 -33.9862 -33.9862 -18.2552 -18.2552 -16.0626 -16.0626 -16.0085 -16.0085 -16.0074 -16.0074 -3.5102 -3.5102 -2.8058 -2.8058 -2.7477 -2.7477 -0.1413 -0.1413 2.3538 2.3538 2.4031 2.4031 2.4166 2.4166 2.5309 2.5309 2.6037 2.6037 3.4479 3.4479 3.4765 3.4765 3.5114 3.5114 14.0321 14.0321 14.2001 14.2001 14.2060 14.2060 18.0166 18.0167 k = 0.4191 0.4191 0.4191 ( 3325 PWs) bands (ev): -67.3167 -67.3167 -34.2734 -34.2734 -33.9862 -33.9862 -33.9862 -33.9862 -18.2537 -18.2537 -16.0560 -16.0560 -16.0102 -16.0102 -16.0091 -16.0091 -3.5220 -3.5220 -2.8164 -2.8164 -2.7673 -2.7673 -0.1611 -0.1611 2.3723 2.3723 2.4146 2.4146 2.4270 2.4270 2.5383 2.5383 2.6060 2.6060 3.4608 3.4608 3.4891 3.4891 3.5195 3.5195 14.0138 14.0138 14.1529 14.1529 14.1588 14.1588 18.1119 18.1119 k = 0.4265 0.4265 0.4265 ( 3325 PWs) bands (ev): -67.3167 -67.3167 -34.2735 -34.2735 -33.9863 -33.9863 -33.9863 -33.9863 -18.2524 -18.2524 -16.0498 -16.0498 -16.0117 -16.0117 -16.0107 -16.0107 -3.5330 -3.5330 -2.8262 -2.8262 -2.7854 -2.7854 -0.1794 -0.1794 2.3888 2.3888 2.4250 2.4250 2.4360 2.4360 2.5468 2.5468 2.6081 2.6081 3.4731 3.4731 3.5012 3.5012 3.5270 3.5270 13.9958 13.9958 14.1090 14.1090 14.1150 14.1150 18.2052 18.2052 k = 0.4338 0.4338 0.4338 ( 3319 PWs) bands (ev): -67.3167 -67.3167 -34.2735 -34.2735 -33.9864 -33.9864 -33.9863 -33.9863 -18.2513 -18.2513 -16.0441 -16.0441 -16.0131 -16.0131 -16.0120 -16.0120 -3.5432 -3.5432 -2.8352 -2.8352 -2.8020 -2.8020 -0.1961 -0.1961 2.4032 2.4032 2.4343 2.4343 2.4435 2.4435 2.5563 2.5563 2.6100 2.6100 3.4846 3.4846 3.5127 3.5127 3.5341 3.5341 13.9783 13.9783 14.0686 14.0686 14.0746 14.0746 18.2956 18.2956 k = 0.4412 0.4412 0.4412 ( 3331 PWs) bands (ev): -67.3167 -67.3167 -34.2736 -34.2736 -33.9864 -33.9864 -33.9864 -33.9864 -18.2503 -18.2503 -16.0390 -16.0390 -16.0144 -16.0144 -16.0133 -16.0133 -3.5525 -3.5525 -2.8434 -2.8434 -2.8170 -2.8170 -0.2113 -0.2113 2.4155 2.4155 2.4426 2.4426 2.4498 2.4498 2.5663 2.5663 2.6117 2.6117 3.4952 3.4952 3.5235 3.5235 3.5404 3.5404 13.9616 13.9616 14.0319 14.0319 14.0379 14.0379 18.3817 18.3817 k = 0.4485 0.4485 0.4485 ( 3331 PWs) bands (ev): -67.3167 -67.3167 -34.2737 -34.2737 -33.9865 -33.9865 -33.9865 -33.9865 -18.2494 -18.2494 -16.0343 -16.0343 -16.0155 -16.0155 -16.0144 -16.0144 -3.5608 -3.5608 -2.8507 -2.8507 -2.8304 -2.8304 -0.2247 -0.2247 2.4257 2.4257 2.4498 2.4498 2.4550 2.4550 2.5765 2.5765 2.6133 2.6133 3.5047 3.5047 3.5334 3.5334 3.5464 3.5464 13.9462 13.9462 13.9990 13.9990 14.0051 14.0051 18.4441 18.4441 k = 0.4559 0.4559 0.4559 ( 3331 PWs) bands (ev): -67.3167 -67.3167 -34.2737 -34.2737 -33.9865 -33.9865 -33.9865 -33.9865 -18.2487 -18.2487 -16.0303 -16.0303 -16.0165 -16.0165 -16.0154 -16.0154 -3.5682 -3.5682 -2.8570 -2.8570 -2.8421 -2.8421 -0.2364 -0.2364 2.4340 2.4340 2.4561 2.4561 2.4595 2.4595 2.5864 2.5864 2.6147 2.6147 3.5130 3.5130 3.5422 3.5422 3.5517 3.5517 13.9323 13.9323 13.9702 13.9702 13.9765 13.9765 18.4394 18.4394 k = 0.4632 0.4632 0.4632 ( 3337 PWs) bands (ev): -67.3167 -67.3167 -34.2737 -34.2737 -33.9866 -33.9866 -33.9866 -33.9866 -18.2481 -18.2481 -16.0268 -16.0268 -16.0173 -16.0173 -16.0162 -16.0162 -3.5745 -3.5745 -2.8625 -2.8625 -2.8521 -2.8521 -0.2464 -0.2464 2.4405 2.4405 2.4613 2.4613 2.4633 2.4633 2.5954 2.5954 2.6158 2.6158 3.5200 3.5200 3.5499 3.5499 3.5564 3.5564 13.9200 13.9200 13.9456 13.9456 13.9520 13.9520 18.4332 18.4332 k = 0.4706 0.4706 0.4706 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2475 -18.2475 -16.0240 -16.0240 -16.0179 -16.0179 -16.0169 -16.0169 -3.5797 -3.5797 -2.8669 -2.8669 -2.8603 -2.8603 -0.2545 -0.2545 2.4453 2.4453 2.4656 2.4656 2.4666 2.4666 2.6034 2.6034 2.6168 2.6168 3.5258 3.5258 3.5563 3.5563 3.5604 3.5604 13.9096 13.9096 13.9253 13.9253 13.9320 13.9320 18.4280 18.4280 k = 0.4779 0.4779 0.4779 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2472 -18.2472 -16.0218 -16.0218 -16.0184 -16.0184 -16.0174 -16.0174 -3.5838 -3.5838 -2.8704 -2.8704 -2.8667 -2.8667 -0.2609 -0.2609 2.4487 2.4487 2.4689 2.4689 2.4694 2.4694 2.6099 2.6099 2.6176 2.6176 3.5303 3.5303 3.5614 3.5614 3.5637 3.5637 13.9011 13.9011 13.9094 13.9094 13.9165 13.9165 18.4240 18.4240 k = 0.4853 0.4853 0.4853 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2469 -18.2469 -16.0204 -16.0204 -16.0185 -16.0185 -16.0178 -16.0178 -3.5867 -3.5867 -2.8729 -2.8729 -2.8713 -2.8713 -0.2655 -0.2655 2.4509 2.4509 2.4712 2.4712 2.4714 2.4714 2.6146 2.6146 2.6181 2.6181 3.5334 3.5334 3.5651 3.5651 3.5661 3.5661 13.8946 13.8946 13.8980 13.8980 13.9057 13.9057 18.4211 18.4211 k = 0.4926 0.4926 0.4926 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2467 -18.2467 -16.0199 -16.0199 -16.0183 -16.0183 -16.0180 -16.0180 -3.5885 -3.5885 -2.8745 -2.8745 -2.8740 -2.8740 -0.2682 -0.2682 2.4522 2.4522 2.4726 2.4726 2.4727 2.4727 2.6176 2.6176 2.6184 2.6184 3.5353 3.5353 3.5673 3.5673 3.5676 3.5676 13.8903 13.8903 13.8911 13.8911 13.8995 13.8995 18.4193 18.4193 k = 0.5000 0.5000 0.5000 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2467 -18.2467 -16.0198 -16.0198 -16.0181 -16.0181 -16.0181 -16.0181 -3.5891 -3.5891 -2.8750 -2.8750 -2.8750 -2.8750 -0.2692 -0.2692 2.4526 2.4526 2.4731 2.4731 2.4731 2.4731 2.6185 2.6185 2.6185 2.6185 3.5359 3.5359 3.5681 3.5681 3.5681 3.5681 13.8888 13.8888 13.8888 13.8888 13.8976 13.8976 18.4188 18.4188 k = 0.5000 0.5000 0.5000 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2467 -18.2467 -16.0198 -16.0198 -16.0181 -16.0181 -16.0181 -16.0181 -3.5891 -3.5891 -2.8750 -2.8750 -2.8750 -2.8750 -0.2692 -0.2692 2.4526 2.4526 2.4731 2.4731 2.4731 2.4731 2.6185 2.6185 2.6185 2.6185 3.5359 3.5359 3.5681 3.5681 3.5681 3.5681 13.8888 13.8888 13.8888 13.8888 13.8976 13.8976 18.4188 18.4188 k = 0.4911 0.5000 0.4911 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2467 -18.2467 -16.0199 -16.0199 -16.0183 -16.0183 -16.0180 -16.0180 -3.5885 -3.5885 -2.8745 -2.8745 -2.8740 -2.8740 -0.2683 -0.2683 2.4522 2.4522 2.4724 2.4724 2.4729 2.4729 2.6176 2.6176 2.6184 2.6184 3.5353 3.5353 3.5673 3.5673 3.5676 3.5676 13.8902 13.8902 13.8911 13.8911 13.8995 13.8995 18.4193 18.4193 k = 0.4821 0.5000 0.4821 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2469 -18.2469 -16.0203 -16.0203 -16.0186 -16.0186 -16.0178 -16.0178 -3.5868 -3.5868 -2.8730 -2.8730 -2.8713 -2.8713 -0.2655 -0.2655 2.4509 2.4509 2.4705 2.4705 2.4722 2.4722 2.6147 2.6147 2.6181 2.6181 3.5334 3.5334 3.5649 3.5649 3.5664 3.5664 13.8942 13.8942 13.8979 13.8979 13.9057 13.9057 18.4210 18.4210 k = 0.4732 0.5000 0.4732 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2472 -18.2472 -16.0213 -16.0213 -16.0189 -16.0189 -16.0173 -16.0173 -3.5839 -3.5839 -2.8705 -2.8705 -2.8668 -2.8668 -0.2611 -0.2611 2.4488 2.4488 2.4673 2.4673 2.4710 2.4710 2.6100 2.6100 2.6176 2.6176 3.5303 3.5303 3.5611 3.5611 3.5643 3.5643 13.9002 13.9002 13.9092 13.9092 13.9167 13.9167 18.4239 18.4239 k = 0.4643 0.5000 0.4643 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2475 -18.2475 -16.0231 -16.0231 -16.0192 -16.0192 -16.0165 -16.0165 -3.5799 -3.5799 -2.8671 -2.8671 -2.8605 -2.8605 -0.2548 -0.2548 2.4455 2.4455 2.4627 2.4627 2.4696 2.4696 2.6036 2.6036 2.6169 2.6169 3.5257 3.5257 3.5558 3.5558 3.5615 3.5615 13.9081 13.9081 13.9247 13.9247 13.9327 13.9327 18.4279 18.4279 k = 0.4554 0.5000 0.4554 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2737 -34.2737 -33.9866 -33.9866 -33.9865 -33.9865 -18.2480 -18.2480 -16.0254 -16.0254 -16.0194 -16.0194 -16.0154 -16.0154 -3.5747 -3.5747 -2.8627 -2.8627 -2.8524 -2.8524 -0.2467 -0.2467 2.4409 2.4409 2.4569 2.4569 2.4678 2.4678 2.5958 2.5958 2.6160 2.6160 3.5197 3.5197 3.5492 3.5492 3.5581 3.5581 13.9178 13.9178 13.9442 13.9442 13.9535 13.9535 18.4330 18.4330 k = 0.4464 0.5000 0.4464 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2737 -34.2737 -33.9866 -33.9866 -33.9864 -33.9864 -18.2486 -18.2486 -16.0283 -16.0283 -16.0197 -16.0197 -16.0140 -16.0140 -3.5685 -3.5685 -2.8574 -2.8574 -2.8426 -2.8426 -0.2369 -0.2369 2.4347 2.4347 2.4498 2.4498 2.4658 2.4658 2.5868 2.5868 2.6150 2.6150 3.5122 3.5122 3.5414 3.5414 3.5542 3.5542 13.9295 13.9295 13.9678 13.9678 13.9789 13.9789 18.4392 18.4392 k = 0.4375 0.5000 0.4375 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2736 -34.2736 -33.9866 -33.9866 -33.9864 -33.9864 -18.2493 -18.2493 -16.0316 -16.0316 -16.0201 -16.0201 -16.0125 -16.0125 -3.5613 -3.5613 -2.8511 -2.8511 -2.8311 -2.8311 -0.2254 -0.2254 2.4266 2.4266 2.4413 2.4413 2.4635 2.4635 2.5770 2.5770 2.6139 2.6139 3.5031 3.5031 3.5325 3.5325 3.5499 3.5499 13.9430 13.9430 13.9954 13.9954 14.0087 14.0087 18.3611 18.3611 k = 0.4286 0.5000 0.4286 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2736 -34.2736 -33.9865 -33.9865 -33.9863 -33.9863 -18.2501 -18.2501 -16.0355 -16.0355 -16.0204 -16.0204 -16.0106 -16.0106 -3.5531 -3.5531 -2.8439 -2.8439 -2.8180 -2.8180 -0.2122 -0.2122 2.4165 2.4165 2.4315 2.4315 2.4608 2.4608 2.5669 2.5669 2.6127 2.6127 3.4925 3.4925 3.5227 3.5227 3.5451 3.5451 13.9583 13.9583 14.0268 14.0268 14.0426 14.0426 18.2560 18.2560 k = 0.4196 0.5000 0.4196 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2736 -34.2736 -33.9865 -33.9865 -33.9862 -33.9862 -18.2511 -18.2511 -16.0399 -16.0399 -16.0208 -16.0208 -16.0085 -16.0085 -3.5439 -3.5439 -2.8358 -2.8358 -2.8033 -2.8033 -0.1974 -0.1974 2.4041 2.4041 2.4203 2.4203 2.4577 2.4577 2.5569 2.5569 2.6114 2.6114 3.4805 3.4805 3.5120 3.5120 3.5398 3.5398 13.9753 13.9753 14.0621 14.0621 14.0803 14.0803 18.1465 18.1465 k = 0.4107 0.5000 0.4107 ( 3320 PWs) bands (ev): -67.3167 -67.3167 -34.2735 -34.2735 -33.9865 -33.9865 -33.9861 -33.9861 -18.2522 -18.2522 -16.0447 -16.0447 -16.0211 -16.0211 -16.0062 -16.0062 -3.5339 -3.5339 -2.8268 -2.8268 -2.7870 -2.7870 -0.1809 -0.1809 2.3893 2.3893 2.4076 2.4076 2.4538 2.4538 2.5476 2.5476 2.6102 2.6102 3.4672 3.4672 3.5007 3.5007 3.5341 3.5341 13.9939 13.9939 14.1011 14.1011 14.1214 14.1214 18.0342 18.0342 k = 0.4018 0.5000 0.4018 ( 3336 PWs) bands (ev): -67.3167 -67.3167 -34.2735 -34.2735 -33.9865 -33.9865 -33.9860 -33.9860 -18.2534 -18.2534 -16.0500 -16.0500 -16.0215 -16.0215 -16.0037 -16.0037 -3.5230 -3.5230 -2.8170 -2.8170 -2.7694 -2.7694 -0.1629 -0.1629 2.3719 2.3719 2.3934 2.3934 2.4491 2.4491 2.5393 2.5393 2.6090 2.6090 3.4527 3.4527 3.4886 3.4886 3.5279 3.5279 14.0140 14.0140 14.1436 14.1436 14.1656 14.1656 17.9202 17.9202 k = 0.3929 0.5000 0.3929 ( 3330 PWs) bands (ev): -67.3167 -67.3167 -34.2734 -34.2734 -33.9864 -33.9864 -33.9859 -33.9859 -18.2547 -18.2547 -16.0557 -16.0557 -16.0218 -16.0218 -16.0009 -16.0009 -3.5114 -3.5114 -2.8063 -2.8063 -2.7503 -2.7503 -0.1433 -0.1433 2.3523 2.3523 2.3777 2.3777 2.4436 2.4436 2.5322 2.5322 2.6079 2.6079 3.4373 3.4373 3.4760 3.4760 3.5213 3.5213 14.0354 14.0354 14.1896 14.1896 14.2126 14.2126 17.8055 17.8055 k = 0.3839 0.5000 0.3839 ( 3334 PWs) bands (ev): -67.3167 -67.3167 -34.2733 -34.2733 -33.9864 -33.9864 -33.9858 -33.9858 -18.2561 -18.2561 -16.0618 -16.0618 -16.0221 -16.0221 -15.9980 -15.9980 -3.4990 -3.4990 -2.7949 -2.7949 -2.7300 -2.7300 -0.1223 -0.1223 2.3304 2.3304 2.3604 2.3604 2.4371 2.4371 2.5264 2.5264 2.6070 2.6070 3.4211 3.4211 3.4629 3.4629 3.5142 3.5142 14.0580 14.0580 14.2389 14.2389 14.2620 14.2620 17.6904 17.6904 k = 0.3750 0.5000 0.3750 ( 3338 PWs) bands (ev): -67.3167 -67.3167 -34.2732 -34.2732 -33.9864 -33.9864 -33.9857 -33.9857 -18.2577 -18.2577 -16.0683 -16.0683 -16.0223 -16.0223 -15.9949 -15.9949 -3.4860 -3.4860 -2.7827 -2.7827 -2.7086 -2.7086 -0.0999 -0.0999 2.3066 2.3066 2.3416 2.3416 2.4296 2.4296 2.5219 2.5219 2.6064 2.6064 3.4043 3.4043 3.4494 3.4494 3.5065 3.5065 14.0816 14.0816 14.2913 14.2913 14.3133 14.3133 17.5754 17.5754 k = 0.3661 0.5000 0.3661 ( 3330 PWs) bands (ev): -67.3167 -67.3167 -34.2731 -34.2731 -33.9863 -33.9863 -33.9856 -33.9856 -18.2594 -18.2594 -16.0751 -16.0751 -16.0225 -16.0225 -15.9915 -15.9915 -3.4724 -3.4724 -2.7697 -2.7697 -2.6861 -2.6861 -0.0761 -0.0761 2.2813 2.2813 2.3213 2.3213 2.4212 2.4212 2.5186 2.5186 2.6061 2.6061 3.3872 3.3872 3.4355 3.4355 3.4984 3.4984 14.1062 14.1062 14.3466 14.3466 14.3661 14.3661 17.4607 17.4607 k = 0.3571 0.5000 0.3571 ( 3330 PWs) bands (ev): -67.3167 -67.3167 -34.2731 -34.2731 -33.9863 -33.9863 -33.9854 -33.9854 -18.2612 -18.2612 -16.0823 -16.0823 -16.0225 -16.0225 -15.9880 -15.9880 -3.4583 -3.4583 -2.7561 -2.7561 -2.6627 -2.6627 -0.0509 -0.0509 2.2548 2.2548 2.2995 2.2995 2.4117 2.4117 2.5162 2.5162 2.6063 2.6063 3.3698 3.3698 3.4212 3.4212 3.4897 3.4897 14.1314 14.1314 14.4046 14.4046 14.4200 14.4200 17.3465 17.3465 k = 0.3482 0.5000 0.3482 ( 3326 PWs) bands (ev): -67.3167 -67.3167 -34.2730 -34.2730 -33.9862 -33.9862 -33.9853 -33.9853 -18.2632 -18.2632 -16.0898 -16.0898 -16.0225 -16.0225 -15.9844 -15.9844 -3.4438 -3.4438 -2.7418 -2.7418 -2.6385 -2.6385 -0.0246 -0.0246 2.2275 2.2275 2.2762 2.2762 2.4014 2.4014 2.5146 2.5146 2.6070 2.6070 3.3523 3.3523 3.4066 3.4066 3.4805 3.4805 14.1572 14.1572 14.4645 14.4645 14.4750 14.4750 17.2331 17.2331 k = 0.3393 0.5000 0.3393 ( 3326 PWs) bands (ev): -67.3167 -67.3167 -34.2729 -34.2729 -33.9862 -33.9862 -33.9851 -33.9851 -18.2653 -18.2653 -16.0976 -16.0976 -16.0223 -16.0223 -15.9805 -15.9805 -3.4289 -3.4289 -2.7269 -2.7269 -2.6137 -2.6137 0.0029 0.0029 2.1998 2.1998 2.2515 2.2515 2.3901 2.3901 2.5135 2.5135 2.6083 2.6083 3.3348 3.3348 3.3917 3.3917 3.4707 3.4707 14.1833 14.1833 14.5233 14.5233 14.5334 14.5334 17.1206 17.1206 k = 0.3304 0.5000 0.3304 ( 3320 PWs) bands (ev): -67.3167 -67.3167 -34.2728 -34.2728 -33.9861 -33.9861 -33.9850 -33.9850 -18.2676 -18.2676 -16.1057 -16.1057 -16.0221 -16.0221 -15.9766 -15.9766 -3.4136 -3.4136 -2.7115 -2.7115 -2.5885 -2.5885 0.0315 0.0315 2.1719 2.1719 2.2254 2.2254 2.3781 2.3781 2.5129 2.5129 2.6104 2.6104 3.3174 3.3174 3.3768 3.3768 3.4604 3.4604 14.2096 14.2096 14.5777 14.5777 14.5975 14.5975 17.0092 17.0092 k = 0.3214 0.5000 0.3214 ( 3320 PWs) bands (ev): -67.3167 -67.3167 -34.2727 -34.2727 -33.9861 -33.9861 -33.9848 -33.9848 -18.2700 -18.2700 -16.1140 -16.1140 -16.0217 -16.0217 -15.9725 -15.9725 -3.3981 -3.3981 -2.6955 -2.6955 -2.5629 -2.5629 0.0612 0.0612 2.1444 2.1444 2.1980 2.1980 2.3653 2.3653 2.5126 2.5126 2.6133 2.6133 3.3004 3.3004 3.3615 3.3615 3.4495 3.4495 14.2359 14.2359 14.6292 14.6292 14.6650 14.6650 16.8990 16.8990 k = 0.3125 0.5000 0.3125 ( 3320 PWs) bands (ev): -67.3167 -67.3167 -34.2726 -34.2726 -33.9860 -33.9860 -33.9846 -33.9846 -18.2725 -18.2725 -16.1225 -16.1225 -16.0211 -16.0211 -15.9683 -15.9683 -3.3824 -3.3824 -2.6790 -2.6790 -2.5372 -2.5372 0.0918 0.0918 2.1174 2.1174 2.1694 2.1694 2.3516 2.3516 2.5124 2.5124 2.6171 2.6171 3.2836 3.2836 3.3461 3.3461 3.4381 3.4381 14.2620 14.2620 14.6780 14.6780 14.7348 14.7348 16.7901 16.7901 k = 0.3036 0.5000 0.3036 ( 3326 PWs) bands (ev): -67.3167 -67.3167 -34.2725 -34.2725 -33.9860 -33.9860 -33.9845 -33.9845 -18.2751 -18.2751 -16.1312 -16.1312 -16.0204 -16.0204 -15.9640 -15.9640 -3.3665 -3.3665 -2.6621 -2.6621 -2.5116 -2.5116 0.1233 0.1233 2.0914 2.0914 2.1396 2.1396 2.3371 2.3371 2.5125 2.5125 2.6219 2.6219 3.2673 3.2673 3.3306 3.3306 3.4260 3.4260 14.2877 14.2877 14.7234 14.7234 14.8064 14.8064 16.6828 16.6828 k = 0.2946 0.5000 0.2946 ( 3326 PWs) bands (ev): -67.3167 -67.3167 -34.2724 -34.2724 -33.9859 -33.9859 -33.9843 -33.9843 -18.2778 -18.2778 -16.1400 -16.1400 -16.0195 -16.0195 -15.9596 -15.9596 -3.3505 -3.3505 -2.6448 -2.6448 -2.4861 -2.4861 0.1556 0.1556 2.0665 2.0665 2.1087 2.1087 2.3218 2.3218 2.5126 2.5126 2.6277 2.6277 3.2515 3.2515 3.3150 3.3150 3.4135 3.4135 14.3129 14.3129 14.7646 14.7646 14.8797 14.8797 16.5771 16.5771 k = 0.2857 0.5000 0.2857 ( 3326 PWs) bands (ev): -67.3167 -67.3167 -34.2723 -34.2723 -33.9859 -33.9859 -33.9841 -33.9841 -18.2807 -18.2807 -16.1489 -16.1489 -16.0185 -16.0185 -15.9551 -15.9551 -3.3346 -3.3346 -2.6272 -2.6272 -2.4611 -2.4611 0.1887 0.1887 2.0431 2.0431 2.0770 2.0770 2.3057 2.3057 2.5129 2.5129 2.6346 2.6346 3.2362 3.2362 3.2994 3.2994 3.4003 3.4003 14.3373 14.3373 14.8008 14.8008 14.9544 14.9544 16.4731 16.4731 k = 0.2768 0.5000 0.2768 ( 3330 PWs) bands (ev): -67.3167 -67.3167 -34.2722 -34.2722 -33.9858 -33.9858 -33.9840 -33.9840 -18.2837 -18.2837 -16.1580 -16.1580 -16.0173 -16.0173 -15.9505 -15.9505 -3.3186 -3.3186 -2.6094 -2.6094 -2.4365 -2.4365 0.2225 0.2225 2.0214 2.0214 2.0446 2.0446 2.2888 2.2888 2.5132 2.5132 2.6426 2.6426 3.2214 3.2214 3.2837 3.2837 3.3867 3.3867 14.3609 14.3609 14.8310 14.8310 15.0303 15.0303 16.3710 16.3710 k = 0.2679 0.5000 0.2679 ( 3326 PWs) bands (ev): -67.3167 -67.3167 -34.2721 -34.2721 -33.9858 -33.9858 -33.9838 -33.9838 -18.2868 -18.2868 -16.1671 -16.1671 -16.0160 -16.0160 -15.9459 -15.9459 -3.3027 -3.3027 -2.5913 -2.5913 -2.4126 -2.4126 0.2570 0.2570 2.0008 2.0008 2.0124 2.0124 2.2711 2.2711 2.5137 2.5137 2.6517 2.6517 3.2073 3.2073 3.2680 3.2680 3.3725 3.3725 14.3835 14.3835 14.8546 14.8546 15.1073 15.1073 16.2710 16.2710 k = 0.2589 0.5000 0.2589 ( 3322 PWs) bands (ev): -67.3167 -67.3167 -34.2719 -34.2719 -33.9857 -33.9857 -33.9836 -33.9836 -18.2899 -18.2899 -16.1762 -16.1762 -16.0145 -16.0145 -15.9413 -15.9413 -3.2870 -3.2870 -2.5730 -2.5730 -2.3896 -2.3896 0.2920 0.2920 1.9749 1.9749 1.9872 1.9872 2.2526 2.2526 2.5143 2.5143 2.6617 2.6617 3.1937 3.1937 3.2522 3.2522 3.3578 3.3578 14.4048 14.4048 14.8707 14.8707 15.1851 15.1851 16.1731 16.1731 k = 0.2500 0.5000 0.2500 ( 3314 PWs) bands (ev): -67.3167 -67.3167 -34.2718 -34.2718 -33.9856 -33.9856 -33.9834 -33.9834 -18.2932 -18.2932 -16.1854 -16.1854 -16.0128 -16.0128 -15.9366 -15.9366 -3.2715 -3.2715 -2.5547 -2.5547 -2.3676 -2.3676 0.3275 0.3275 1.9419 1.9419 1.9713 1.9713 2.2333 2.2333 2.5152 2.5152 2.6728 2.6728 3.1807 3.1807 3.2366 3.2366 3.3426 3.3426 14.4249 14.4249 14.8790 14.8790 15.2635 15.2635 16.0774 16.0774 k = 0.2411 0.5000 0.2411 ( 3322 PWs) bands (ev): -67.3167 -67.3167 -34.2717 -34.2717 -33.9856 -33.9856 -33.9832 -33.9832 -18.2965 -18.2965 -16.1945 -16.1945 -16.0109 -16.0109 -15.9319 -15.9319 -3.2562 -3.2562 -2.5363 -2.5363 -2.3466 -2.3466 0.3634 0.3634 1.9076 1.9076 1.9587 1.9587 2.2131 2.2131 2.5162 2.5162 2.6848 2.6848 3.1682 3.1682 3.2209 3.2209 3.3269 3.3269 14.4436 14.4436 14.8790 14.8790 15.3424 15.3424 15.9841 15.9841 k = 0.2321 0.5000 0.2321 ( 3322 PWs) bands (ev): -67.3167 -67.3167 -34.2716 -34.2716 -33.9855 -33.9855 -33.9831 -33.9831 -18.2999 -18.2999 -16.2036 -16.2036 -16.0090 -16.0090 -15.9272 -15.9272 -3.2412 -3.2412 -2.5179 -2.5179 -2.3268 -2.3268 0.3997 0.3997 1.8731 1.8731 1.9489 1.9489 2.1922 2.1922 2.5175 2.5175 2.6978 2.6978 3.1563 3.1563 3.2054 3.2054 3.3107 3.3107 14.4608 14.4608 14.8709 14.8709 15.4215 15.4215 15.8933 15.8933 k = 0.2232 0.5000 0.2232 ( 3338 PWs) bands (ev): -67.3168 -67.3168 -34.2715 -34.2715 -33.9855 -33.9855 -33.9829 -33.9829 -18.3034 -18.3034 -16.2126 -16.2126 -16.0069 -16.0069 -15.9226 -15.9226 -3.2266 -3.2266 -2.4996 -2.4996 -2.3083 -2.3083 0.4364 0.4364 1.8385 1.8385 1.9419 1.9419 2.1703 2.1703 2.5191 2.5191 2.7114 2.7114 3.1449 3.1449 3.1899 3.1899 3.2940 3.2940 14.4764 14.4764 14.8550 14.8550 15.5006 15.5006 15.8050 15.8050 k = 0.2143 0.5000 0.2143 ( 3346 PWs) bands (ev): -67.3168 -67.3168 -34.2714 -34.2714 -33.9855 -33.9855 -33.9828 -33.9828 -18.3068 -18.3068 -16.2215 -16.2215 -16.0046 -16.0046 -15.9180 -15.9180 -3.2124 -3.2124 -2.4814 -2.4814 -2.2911 -2.2911 0.4733 0.4733 1.8041 1.8041 1.9377 1.9377 2.1477 2.1477 2.5211 2.5211 2.7259 2.7259 3.1339 3.1339 3.1747 3.1747 3.2770 3.2770 14.4904 14.4904 14.8318 14.8318 15.5795 15.5795 15.7195 15.7195 k = 0.2054 0.5000 0.2054 ( 3334 PWs) bands (ev): -67.3168 -67.3168 -34.2713 -34.2713 -33.9854 -33.9854 -33.9826 -33.9826 -18.3103 -18.3103 -16.2303 -16.2303 -16.0023 -16.0023 -15.9134 -15.9134 -3.1986 -3.1986 -2.4634 -2.4634 -2.2753 -2.2753 0.5106 0.5106 1.7701 1.7701 1.9363 1.9363 2.1244 2.1244 2.5235 2.5235 2.7411 2.7411 3.1234 3.1234 3.1598 3.1598 3.2596 3.2596 14.5028 14.5028 14.8019 14.8019 15.6360 15.6360 15.6588 15.6588 k = 0.1964 0.5000 0.1964 ( 3338 PWs) bands (ev): -67.3168 -67.3168 -34.2712 -34.2712 -33.9854 -33.9854 -33.9824 -33.9824 -18.3138 -18.3138 -16.2389 -16.2389 -15.9998 -15.9998 -15.9089 -15.9089 -3.1853 -3.1853 -2.4456 -2.4456 -2.2608 -2.2608 0.5480 0.5480 1.7364 1.7364 1.9376 1.9376 2.1003 2.1003 2.5263 2.5263 2.7569 2.7569 3.1130 3.1130 3.1452 3.1452 3.2418 3.2418 14.5135 14.5135 14.7664 14.7664 15.5567 15.5567 15.7362 15.7362 k = 0.1875 0.5000 0.1875 ( 3334 PWs) bands (ev): -67.3168 -67.3168 -34.2711 -34.2711 -33.9853 -33.9853 -33.9822 -33.9822 -18.3173 -18.3173 -16.2473 -16.2473 -15.9973 -15.9973 -15.9045 -15.9045 -3.1725 -3.1725 -2.4282 -2.4282 -2.2477 -2.2477 0.5856 0.5856 1.7034 1.7034 1.9415 1.9415 2.0755 2.0755 2.5296 2.5296 2.7732 2.7732 3.1025 3.1025 3.1314 3.1314 3.2237 3.2237 14.5224 14.5224 14.7260 14.7260 15.4798 15.4798 15.8132 15.8132 k = 0.1786 0.5000 0.1786 ( 3334 PWs) bands (ev): -67.3168 -67.3168 -34.2710 -34.2710 -33.9853 -33.9853 -33.9821 -33.9821 -18.3208 -18.3208 -16.2555 -16.2555 -15.9947 -15.9947 -15.9002 -15.9002 -3.1602 -3.1602 -2.4112 -2.4112 -2.2360 -2.2360 0.6234 0.6234 1.6710 1.6710 1.9479 1.9479 2.0501 2.0501 2.5333 2.5333 2.7899 2.7899 3.0917 3.0917 3.1185 3.1185 3.2053 3.2053 14.5296 14.5296 14.6819 14.6819 15.4059 15.4059 15.8892 15.8892 k = 0.1696 0.5000 0.1696 ( 3342 PWs) bands (ev): -67.3168 -67.3168 -34.2709 -34.2709 -33.9852 -33.9852 -33.9819 -33.9819 -18.3242 -18.3242 -16.2635 -16.2635 -15.9920 -15.9920 -15.8960 -15.8960 -3.1486 -3.1486 -2.3946 -2.3946 -2.2255 -2.2255 0.6612 0.6612 1.6394 1.6394 1.9562 1.9562 2.0244 2.0244 2.5376 2.5376 2.8068 2.8068 3.0800 3.0800 3.1068 3.1068 3.1867 3.1867 14.5350 14.5350 14.6350 14.6350 15.3351 15.3351 15.9639 15.9639 k = 0.1607 0.5000 0.1607 ( 3342 PWs) bands (ev): -67.3168 -67.3168 -34.2708 -34.2708 -33.9852 -33.9852 -33.9818 -33.9818 -18.3276 -18.3276 -16.2712 -16.2712 -15.9894 -15.9894 -15.8919 -15.8919 -3.1375 -3.1375 -2.3786 -2.3786 -2.2163 -2.2163 0.6992 0.6992 1.6087 1.6087 1.9647 1.9647 2.0000 2.0000 2.5423 2.5423 2.8239 2.8239 3.0675 3.0675 3.0968 3.0968 3.1680 3.1680 14.5377 14.5377 14.5871 14.5871 15.2676 15.2676 16.0370 16.0370 k = 0.1518 0.5000 0.1518 ( 3336 PWs) bands (ev): -67.3168 -67.3168 -34.2707 -34.2707 -33.9851 -33.9851 -33.9816 -33.9816 -18.3309 -18.3309 -16.2786 -16.2786 -15.9867 -15.9867 -15.8880 -15.8880 -3.1271 -3.1271 -2.3631 -2.3631 -2.2083 -2.2083 0.7372 0.7372 1.5791 1.5791 1.9600 1.9600 1.9904 1.9904 2.5477 2.5477 2.8411 2.8411 3.0542 3.0542 3.0881 3.0881 3.1491 3.1491 14.5251 14.5251 14.5517 14.5517 15.2033 15.2033 16.1083 16.1083 k = 0.1429 0.5000 0.1429 ( 3340 PWs) bands (ev): -67.3168 -67.3168 -34.2707 -34.2707 -33.9851 -33.9851 -33.9815 -33.9815 -18.3341 -18.3341 -16.2858 -16.2858 -15.9840 -15.9840 -15.8842 -15.8842 -3.1174 -3.1174 -2.3483 -2.3483 -2.2012 -2.2012 0.7752 0.7752 1.5507 1.5507 1.9355 1.9355 2.0014 2.0014 2.5535 2.5535 2.8581 2.8581 3.0402 3.0402 3.0806 3.0806 3.1302 3.1302 14.4791 14.4791 14.5476 14.5476 15.1423 15.1423 16.1775 16.1775 k = 0.1339 0.5000 0.1339 ( 3352 PWs) bands (ev): -67.3168 -67.3168 -34.2706 -34.2706 -33.9851 -33.9851 -33.9814 -33.9814 -18.3372 -18.3372 -16.2926 -16.2926 -15.9813 -15.9813 -15.8805 -15.8805 -3.1083 -3.1083 -2.3342 -2.3342 -2.1952 -2.1952 0.8132 0.8132 1.5234 1.5234 1.9071 1.9071 2.0173 2.0173 2.5599 2.5599 2.8749 2.8749 3.0259 3.0259 3.0739 3.0739 3.1114 3.1114 14.4284 14.4284 14.5471 14.5471 15.0848 15.0848 16.2444 16.2444 k = 0.1250 0.5000 0.1250 ( 3348 PWs) bands (ev): -67.3168 -67.3168 -34.2705 -34.2705 -33.9850 -33.9850 -33.9812 -33.9812 -18.3402 -18.3402 -16.2990 -16.2990 -15.9787 -15.9787 -15.8771 -15.8771 -3.0999 -3.0999 -2.3209 -2.3209 -2.1899 -2.1899 0.8513 0.8513 1.4975 1.4975 1.8776 1.8776 2.0350 2.0350 2.5668 2.5668 2.8914 2.8914 3.0114 3.0114 3.0681 3.0681 3.0928 3.0928 14.3778 14.3778 14.5460 14.5460 15.0307 15.0307 16.3087 16.3087 k = 0.1161 0.5000 0.1161 ( 3336 PWs) bands (ev): -67.3168 -67.3168 -34.2704 -34.2704 -33.9850 -33.9850 -33.9811 -33.9811 -18.3430 -18.3430 -16.3051 -16.3051 -15.9762 -15.9762 -15.8738 -15.8738 -3.0921 -3.0921 -2.3084 -2.3084 -2.1854 -2.1854 0.8893 0.8893 1.4731 1.4731 1.8473 1.8473 2.0539 2.0539 2.5742 2.5742 2.9075 2.9075 2.9969 2.9969 3.0629 3.0629 3.0744 3.0744 14.3282 14.3282 14.5442 14.5442 14.9801 14.9801 16.3702 16.3702 k = 0.1071 0.5000 0.1071 ( 3332 PWs) bands (ev): -67.3168 -67.3168 -34.2703 -34.2703 -33.9849 -33.9849 -33.9809 -33.9809 -18.3457 -18.3457 -16.3108 -16.3108 -15.9738 -15.9738 -15.8707 -15.8707 -3.0850 -3.0850 -2.2968 -2.2968 -2.1815 -2.1815 0.9272 0.9272 1.4502 1.4502 1.8163 1.8163 2.0736 2.0736 2.5822 2.5822 2.9228 2.9228 2.9824 2.9824 3.0563 3.0563 3.0585 3.0585 14.2803 14.2803 14.5417 14.5417 14.9331 14.9331 16.4285 16.4285 k = 0.0982 0.5000 0.0982 ( 3328 PWs) bands (ev): -67.3168 -67.3168 -34.2703 -34.2703 -33.9849 -33.9849 -33.9808 -33.9808 -18.3483 -18.3483 -16.3162 -16.3162 -15.9715 -15.9715 -15.8678 -15.8678 -3.0786 -3.0786 -2.2862 -2.2862 -2.1781 -2.1781 0.9650 0.9650 1.4289 1.4289 1.7847 1.7847 2.0937 2.0937 2.5906 2.5906 2.9372 2.9372 2.9679 2.9679 3.0389 3.0389 3.0543 3.0543 14.2344 14.2344 14.5386 14.5386 14.8897 14.8897 16.4834 16.4834 k = 0.0893 0.5000 0.0893 ( 3344 PWs) bands (ev): -67.3168 -67.3168 -34.2702 -34.2702 -33.9849 -33.9849 -33.9808 -33.9808 -18.3507 -18.3507 -16.3211 -16.3211 -15.9693 -15.9693 -15.8652 -15.8652 -3.0728 -3.0728 -2.2766 -2.2766 -2.1751 -2.1751 1.0026 1.0026 1.4091 1.4091 1.7526 1.7526 2.1138 2.1138 2.5993 2.5993 2.9499 2.9499 2.9541 2.9541 3.0222 3.0222 3.0507 3.0507 14.1910 14.1910 14.5351 14.5351 14.8500 14.8500 16.5345 16.5345 k = 0.0804 0.5000 0.0804 ( 3344 PWs) bands (ev): -67.3168 -67.3168 -34.2702 -34.2702 -33.9849 -33.9849 -33.9807 -33.9807 -18.3529 -18.3529 -16.3256 -16.3256 -15.9673 -15.9673 -15.8627 -15.8627 -3.0677 -3.0677 -2.2680 -2.2680 -2.1723 -2.1723 1.0401 1.0401 1.3911 1.3911 1.7201 1.7201 2.1335 2.1335 2.6084 2.6084 2.9389 2.9389 2.9628 2.9628 3.0065 3.0065 3.0478 3.0478 14.1507 14.1507 14.5313 14.5313 14.8139 14.8139 16.5818 16.5818 k = 0.0714 0.5000 0.0714 ( 3340 PWs) bands (ev): -67.3168 -67.3168 -34.2701 -34.2701 -33.9848 -33.9848 -33.9806 -33.9806 -18.3548 -18.3548 -16.3296 -16.3296 -15.9654 -15.9654 -15.8605 -15.8605 -3.0631 -3.0631 -2.2605 -2.2605 -2.1699 -2.1699 1.0773 1.0773 1.3750 1.3750 1.6873 1.6873 2.1526 2.1526 2.6177 2.6177 2.9249 2.9249 2.9724 2.9724 2.9930 2.9930 3.0455 3.0455 14.1136 14.1136 14.5274 14.5274 14.7815 14.7815 16.6249 16.6249 k = 0.0625 0.5000 0.0625 ( 3338 PWs) bands (ev): -67.3168 -67.3168 -34.2701 -34.2701 -33.9848 -33.9848 -33.9805 -33.9805 -18.3566 -18.3566 -16.3332 -16.3332 -15.9637 -15.9637 -15.8585 -15.8585 -3.0592 -3.0592 -2.2540 -2.2540 -2.1676 -2.1676 1.1142 1.1142 1.3606 1.3606 1.6543 1.6543 2.1706 2.1706 2.6271 2.6271 2.9113 2.9113 2.9726 2.9726 2.9887 2.9887 3.0439 3.0439 14.0801 14.0801 14.5236 14.5236 14.7529 14.7529 16.6635 16.6635 k = 0.0536 0.5000 0.0536 ( 3338 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9804 -33.9804 -18.3582 -18.3582 -16.3363 -16.3363 -15.9622 -15.9622 -15.8568 -15.8568 -3.0559 -3.0559 -2.2486 -2.2486 -2.1656 -2.1656 1.1504 1.1504 1.3481 1.3481 1.6212 1.6212 2.1872 2.1872 2.6364 2.6364 2.8982 2.8982 2.9624 2.9624 2.9945 2.9945 3.0431 3.0431 14.0505 14.0505 14.5199 14.5199 14.7280 14.7280 16.6975 16.6975 k = 0.0446 0.5000 0.0446 ( 3338 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9804 -33.9804 -18.3595 -18.3595 -16.3390 -16.3390 -15.9609 -15.9609 -15.8554 -15.8554 -3.0531 -3.0531 -2.2442 -2.2442 -2.1637 -2.1637 1.1859 1.1859 1.3376 1.3376 1.5884 1.5884 2.2019 2.2019 2.6454 2.6454 2.8860 2.8860 2.9519 2.9519 3.0004 3.0004 3.0430 3.0430 14.0251 14.0251 14.5166 14.5166 14.7069 14.7069 16.7266 16.7266 k = 0.0357 0.5000 0.0357 ( 3350 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9804 -33.9804 -18.3606 -18.3606 -16.3412 -16.3412 -15.9598 -15.9598 -15.8542 -15.8542 -3.0508 -3.0508 -2.2407 -2.2407 -2.1621 -2.1621 1.2199 1.2199 1.3290 1.3290 1.5562 1.5562 2.2146 2.2146 2.6536 2.6536 2.8749 2.8749 2.9429 2.9429 3.0048 3.0048 3.0437 3.0437 14.0040 14.0040 14.5137 14.5137 14.6897 14.6897 16.7506 16.7506 k = 0.0268 0.5000 0.0268 ( 3354 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9803 -33.9803 -18.3615 -18.3615 -16.3429 -16.3429 -15.9590 -15.9590 -15.8533 -15.8533 -3.0491 -3.0491 -2.2381 -2.2381 -2.1608 -2.1608 1.2516 1.2516 1.3228 1.3228 1.5254 1.5254 2.2248 2.2248 2.6608 2.6608 2.8655 2.8655 2.9356 2.9356 3.0079 3.0079 3.0447 3.0447 13.9874 13.9874 14.5113 14.5113 14.6762 14.6762 16.7694 16.7694 k = 0.0179 0.5000 0.0179 ( 3362 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9803 -33.9803 -18.3621 -18.3621 -16.3441 -16.3441 -15.9584 -15.9584 -15.8526 -15.8526 -3.0479 -3.0479 -2.2362 -2.2362 -2.1598 -2.1598 1.2785 1.2785 1.3195 1.3195 1.4978 1.4978 2.2323 2.2323 2.6664 2.6664 2.8582 2.8582 2.9302 2.9302 3.0098 3.0098 3.0459 3.0459 13.9754 13.9754 14.5096 14.5096 14.6666 14.6666 16.7826 16.7827 k = 0.0089 0.5000 0.0089 ( 3362 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9803 -33.9803 -18.3625 -18.3625 -16.3449 -16.3449 -15.9581 -15.9581 -15.8522 -15.8522 -3.0472 -3.0472 -2.2352 -2.2352 -2.1592 -2.1592 1.2954 1.2954 1.3213 1.3213 1.4769 1.4769 2.2368 2.2368 2.6701 2.6701 2.8535 2.8535 2.9270 2.9270 3.0108 3.0108 3.0467 3.0467 13.9682 13.9682 14.5085 14.5085 14.6608 14.6608 16.7897 16.7897 k = 0.0000 0.5000-0.0000 ( 3362 PWs) bands (ev): -67.3168 -67.3168 -34.2700 -34.2700 -33.9848 -33.9848 -33.9803 -33.9803 -18.3626 -18.3626 -16.3451 -16.3451 -15.9579 -15.9579 -15.8521 -15.8521 -3.0469 -3.0469 -2.2348 -2.2348 -2.1590 -2.1590 1.2997 1.2997 1.3245 1.3245 1.4686 1.4686 2.2384 2.2384 2.6714 2.6714 2.8519 2.8519 2.9259 2.9259 3.0111 3.0111 3.0470 3.0470 13.9658 13.9658 14.5081 14.5081 14.6589 14.6589 16.7908 16.7909 k = 0.5000 0.5000-0.0000 ( 3348 PWs) bands (ev): -67.3168 -67.3168 -34.2719 -34.2719 -33.9868 -33.9868 -33.9823 -33.9823 -18.2802 -18.2802 -16.0874 -16.0874 -16.0392 -16.0392 -16.0386 -16.0386 -3.2263 -3.2263 -2.5422 -2.5422 -2.1170 -2.1170 0.5071 0.5071 1.5191 1.5191 1.7272 1.7272 2.4606 2.4606 2.5086 2.5086 2.5161 2.5161 2.9989 2.9989 3.0250 3.0250 3.5354 3.5354 14.3965 14.3965 15.4947 15.4947 16.8516 16.8516 16.8699 16.8699 k = 0.5000 0.5000 0.0125 ( 3348 PWs) bands (ev): -67.3167 -67.3167 -34.2719 -34.2719 -33.9868 -33.9868 -33.9823 -33.9823 -18.2802 -18.2802 -16.0873 -16.0873 -16.0392 -16.0392 -16.0386 -16.0386 -3.2269 -3.2269 -2.5428 -2.5428 -2.1185 -2.1185 0.5052 0.5052 1.5211 1.5211 1.7290 1.7290 2.4606 2.4606 2.5090 2.5090 2.5161 2.5161 2.9998 2.9998 3.0256 3.0256 3.5355 3.5355 14.3957 14.3957 15.4972 15.4972 16.7602 16.7602 16.8028 16.8028 k = 0.5000 0.5000 0.0250 ( 3336 PWs) bands (ev): -67.3167 -67.3167 -34.2719 -34.2719 -33.9868 -33.9868 -33.9823 -33.9823 -18.2800 -18.2800 -16.0870 -16.0870 -16.0391 -16.0391 -16.0385 -16.0385 -3.2286 -3.2286 -2.5445 -2.5445 -2.1232 -2.1232 0.4996 0.4996 1.5270 1.5270 1.7347 1.7347 2.4607 2.4607 2.5100 2.5100 2.5161 2.5161 3.0025 3.0025 3.0276 3.0276 3.5356 3.5356 14.3935 14.3935 15.5046 15.5046 16.6462 16.6462 16.6939 16.6939 k = 0.5000 0.5000 0.0375 ( 3332 PWs) bands (ev): -67.3167 -67.3167 -34.2719 -34.2719 -33.9868 -33.9868 -33.9823 -33.9823 -18.2798 -18.2798 -16.0865 -16.0865 -16.0389 -16.0389 -16.0383 -16.0383 -3.2313 -3.2313 -2.5472 -2.5472 -2.1308 -2.1308 0.4904 0.4904 1.5367 1.5367 1.7437 1.7437 2.4608 2.4608 2.5116 2.5116 2.5160 2.5160 3.0069 3.0069 3.0309 3.0309 3.5358 3.5358 14.3897 14.3897 15.5170 15.5170 16.5314 16.5314 16.5795 16.5795 k = 0.5000 0.5000 0.0500 ( 3340 PWs) bands (ev): -67.3167 -67.3167 -34.2719 -34.2719 -33.9868 -33.9868 -33.9824 -33.9824 -18.2794 -18.2794 -16.0858 -16.0858 -16.0387 -16.0387 -16.0381 -16.0381 -3.2351 -3.2351 -2.5511 -2.5511 -2.1414 -2.1414 0.4777 0.4777 1.5501 1.5501 1.7560 1.7560 2.4609 2.4609 2.5138 2.5138 2.5158 2.5158 3.0131 3.0131 3.0354 3.0354 3.5360 3.5360 14.3845 14.3845 15.5344 15.5344 16.4166 16.4166 16.4639 16.4639 k = 0.5000 0.5000 0.0625 ( 3340 PWs) bands (ev): -67.3167 -67.3167 -34.2720 -34.2720 -33.9868 -33.9868 -33.9825 -33.9825 -18.2789 -18.2789 -16.0849 -16.0849 -16.0385 -16.0385 -16.0378 -16.0378 -3.2400 -3.2400 -2.5559 -2.5559 -2.1548 -2.1548 0.4619 0.4619 1.5671 1.5671 1.7714 1.7714 2.4610 2.4610 2.5156 2.5156 2.5165 2.5165 3.0210 3.0210 3.0413 3.0413 3.5363 3.5363 14.3778 14.3778 15.5567 15.5567 16.3023 16.3023 16.3482 16.3482 k = 0.5000 0.5000 0.0750 ( 3340 PWs) bands (ev): -67.3167 -67.3167 -34.2720 -34.2720 -33.9868 -33.9868 -33.9826 -33.9826 -18.2784 -18.2784 -16.0837 -16.0837 -16.0381 -16.0381 -16.0375 -16.0375 -3.2459 -3.2459 -2.5618 -2.5618 -2.1709 -2.1709 0.4433 0.4433 1.5875 1.5875 1.7895 1.7895 2.4612 2.4612 2.5154 2.5154 2.5197 2.5197 3.0305 3.0305 3.0485 3.0485 3.5367 3.5367 14.3696 14.3696 15.5839 15.5839 16.1888 16.1888 16.2331 16.2331 k = 0.5000 0.5000 0.0875 ( 3332 PWs) bands (ev): -67.3167 -67.3167 -34.2720 -34.2720 -33.9868 -33.9868 -33.9826 -33.9826 -18.2778 -18.2778 -16.0824 -16.0824 -16.0378 -16.0378 -16.0371 -16.0371 -3.2528 -3.2528 -2.5687 -2.5687 -2.1893 -2.1893 0.4221 0.4221 1.6110 1.6110 1.8101 1.8101 2.4615 2.4615 2.5153 2.5153 2.5234 2.5234 3.0416 3.0416 3.0570 3.0570 3.5371 3.5371 14.3602 14.3602 15.6161 15.6161 16.0761 16.0761 16.1188 16.1188 k = 0.5000 0.5000 0.1000 ( 3340 PWs) bands (ev): -67.3167 -67.3167 -34.2721 -34.2721 -33.9868 -33.9868 -33.9827 -33.9827 -18.2770 -18.2770 -16.0809 -16.0809 -16.0373 -16.0373 -16.0366 -16.0366 -3.2607 -3.2607 -2.5764 -2.5764 -2.2101 -2.2101 0.3988 0.3988 1.6375 1.6375 1.8326 1.8326 2.4617 2.4617 2.5150 2.5150 2.5274 2.5274 3.0541 3.0541 3.0668 3.0668 3.5376 3.5376 14.3494 14.3494 15.6533 15.6533 15.9647 15.9647 16.0055 16.0055 k = 0.5000 0.5000 0.1125 ( 3332 PWs) bands (ev): -67.3167 -67.3167 -34.2721 -34.2721 -33.9868 -33.9868 -33.9828 -33.9828 -18.2762 -18.2762 -16.0793 -16.0793 -16.0368 -16.0368 -16.0361 -16.0361 -3.2694 -3.2694 -2.5850 -2.5850 -2.2328 -2.2328 0.3736 0.3736 1.6666 1.6666 1.8570 1.8570 2.4620 2.4620 2.5148 2.5148 2.5317 2.5317 3.0681 3.0681 3.0779 3.0779 3.5381 3.5381 14.3373 14.3373 15.6954 15.6954 15.8545 15.8545 15.8936 15.8936 k = 0.5000 0.5000 0.1250 ( 3332 PWs) bands (ev): -67.3167 -67.3167 -34.2722 -34.2722 -33.9868 -33.9868 -33.9829 -33.9829 -18.2753 -18.2753 -16.0774 -16.0774 -16.0363 -16.0363 -16.0356 -16.0356 -3.2790 -3.2790 -2.5944 -2.5944 -2.2573 -2.2573 0.3469 0.3469 1.6982 1.6982 1.8829 1.8829 2.4623 2.4623 2.5147 2.5147 2.5362 2.5362 3.0834 3.0834 3.0902 3.0902 3.5387 3.5387 14.3241 14.3241 15.7410 15.7410 15.7473 15.7473 15.7832 15.7832 k = 0.5000 0.5000 0.1375 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2722 -34.2722 -33.9868 -33.9868 -33.9830 -33.9830 -18.2744 -18.2744 -16.0755 -16.0755 -16.0357 -16.0357 -16.0350 -16.0350 -3.2893 -3.2893 -2.6045 -2.6045 -2.2833 -2.2833 0.3190 0.3190 1.7318 1.7318 1.9100 1.9100 2.4627 2.4627 2.5146 2.5146 2.5410 2.5410 3.1000 3.1000 3.1038 3.1038 3.5394 3.5394 14.3097 14.3097 15.6388 15.6388 15.6745 15.6745 15.7944 15.7944 k = 0.5000 0.5000 0.1500 ( 3312 PWs) bands (ev): -67.3167 -67.3167 -34.2722 -34.2722 -33.9867 -33.9867 -33.9832 -33.9832 -18.2733 -18.2733 -16.0733 -16.0733 -16.0351 -16.0351 -16.0343 -16.0343 -3.3004 -3.3004 -2.6153 -2.6153 -2.3105 -2.3105 0.2901 0.2901 1.7673 1.7673 1.9380 1.9380 2.4631 2.4631 2.5146 2.5146 2.5458 2.5458 3.1177 3.1177 3.1185 3.1185 3.5402 3.5402 14.2943 14.2943 15.5337 15.5337 15.5676 15.5676 15.8513 15.8513 k = 0.5000 0.5000 0.1625 ( 3304 PWs) bands (ev): -67.3167 -67.3167 -34.2723 -34.2723 -33.9867 -33.9867 -33.9833 -33.9833 -18.2722 -18.2722 -16.0711 -16.0711 -16.0344 -16.0344 -16.0337 -16.0337 -3.3121 -3.3121 -2.6266 -2.6266 -2.3389 -2.3389 0.2606 0.2606 1.8043 1.8043 1.9666 1.9666 2.4635 2.4635 2.5146 2.5146 2.5506 2.5506 3.1343 3.1343 3.1364 3.1364 3.5409 3.5409 14.2781 14.2781 15.4305 15.4305 15.4628 15.4628 15.9131 15.9131 k = 0.5000 0.5000 0.1750 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2724 -34.2724 -33.9867 -33.9867 -33.9835 -33.9835 -18.2711 -18.2711 -16.0688 -16.0688 -16.0338 -16.0338 -16.0330 -16.0330 -3.3245 -3.3245 -2.6384 -2.6384 -2.3680 -2.3680 0.2304 0.2304 1.8425 1.8425 1.9956 1.9956 2.4639 2.4639 2.5146 2.5146 2.5553 2.5553 3.1511 3.1511 3.1559 3.1559 3.5416 3.5416 14.2609 14.2609 15.3295 15.3295 15.3601 15.3601 15.9797 15.9797 k = 0.5000 0.5000 0.1875 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2725 -34.2725 -33.9867 -33.9867 -33.9836 -33.9836 -18.2699 -18.2699 -16.0663 -16.0663 -16.0331 -16.0331 -16.0323 -16.0323 -3.3373 -3.3373 -2.6507 -2.6507 -2.3977 -2.3977 0.2001 0.2001 1.8815 1.8815 2.0248 2.0248 2.4643 2.4643 2.5147 2.5147 2.5600 2.5600 3.1688 3.1688 3.1762 3.1762 3.5425 3.5425 14.2430 14.2430 15.2308 15.2308 15.2598 15.2598 16.0512 16.0512 k = 0.5000 0.5000 0.2000 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2725 -34.2725 -33.9867 -33.9867 -33.9838 -33.9838 -18.2687 -18.2687 -16.0638 -16.0638 -16.0323 -16.0323 -16.0315 -16.0315 -3.3505 -3.3505 -2.6632 -2.6632 -2.4277 -2.4277 0.1697 0.1697 1.9213 1.9213 2.0541 2.0541 2.4647 2.4647 2.5150 2.5150 2.5646 2.5646 3.1874 3.1874 3.1971 3.1971 3.5433 3.5433 14.2245 14.2245 15.1346 15.1346 15.1620 15.1620 16.1276 16.1276 k = 0.5000 0.5000 0.2125 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2726 -34.2726 -33.9867 -33.9867 -33.9840 -33.9840 -18.2674 -18.2674 -16.0612 -16.0612 -16.0316 -16.0316 -16.0307 -16.0307 -3.3642 -3.3642 -2.6760 -2.6760 -2.4578 -2.4578 0.1395 0.1395 1.9613 1.9613 2.0831 2.0831 2.4651 2.4651 2.5154 2.5154 2.5691 2.5691 3.2067 3.2067 3.2186 3.2186 3.5442 3.5442 14.2054 14.2054 15.0410 15.0410 15.0668 15.0668 16.2088 16.2088 k = 0.5000 0.5000 0.2250 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2727 -34.2727 -33.9867 -33.9867 -33.9841 -33.9841 -18.2661 -18.2661 -16.0586 -16.0586 -16.0308 -16.0308 -16.0300 -16.0300 -3.3780 -3.3780 -2.6890 -2.6890 -2.4879 -2.4879 0.1095 0.1095 2.0014 2.0014 2.1119 2.1119 2.4656 2.4656 2.5159 2.5159 2.5734 2.5734 3.2265 3.2265 3.2404 3.2404 3.5451 3.5451 14.1860 14.1860 14.9501 14.9501 14.9745 14.9745 16.2947 16.2947 k = 0.5000 0.5000 0.2375 ( 3312 PWs) bands (ev): -67.3167 -67.3167 -34.2727 -34.2727 -33.9867 -33.9867 -33.9843 -33.9843 -18.2648 -18.2648 -16.0559 -16.0559 -16.0300 -16.0300 -16.0291 -16.0291 -3.3921 -3.3921 -2.7021 -2.7021 -2.5177 -2.5177 0.0801 0.0801 2.0413 2.0413 2.1402 2.1402 2.4660 2.4660 2.5167 2.5167 2.5775 2.5775 3.2469 3.2469 3.2625 3.2625 3.5460 3.5460 14.1663 14.1663 14.8622 14.8622 14.8851 14.8851 16.3854 16.3854 k = 0.5000 0.5000 0.2500 ( 3312 PWs) bands (ev): -67.3167 -67.3167 -34.2728 -34.2728 -33.9867 -33.9867 -33.9844 -33.9844 -18.2635 -18.2635 -16.0532 -16.0532 -16.0292 -16.0292 -16.0283 -16.0283 -3.4063 -3.4063 -2.7151 -2.7151 -2.5470 -2.5470 0.0512 0.0512 2.0807 2.0807 2.1680 2.1680 2.4665 2.4665 2.5176 2.5176 2.5815 2.5815 3.2676 3.2676 3.2848 3.2848 3.5469 3.5469 14.1465 14.1465 14.7772 14.7772 14.7987 14.7987 16.4807 16.4807 k = 0.5000 0.5000 0.2625 ( 3312 PWs) bands (ev): -67.3167 -67.3167 -34.2729 -34.2729 -33.9867 -33.9867 -33.9846 -33.9846 -18.2622 -18.2622 -16.0505 -16.0505 -16.0284 -16.0284 -16.0275 -16.0275 -3.4205 -3.4205 -2.7281 -2.7281 -2.5758 -2.5758 0.0230 0.0230 2.1194 2.1194 2.1951 2.1951 2.4669 2.4669 2.5187 2.5187 2.5852 2.5852 3.2885 3.2885 3.3070 3.3070 3.5478 3.5478 14.1266 14.1266 14.6954 14.6954 14.7155 14.7155 16.5807 16.5807 k = 0.5000 0.5000 0.2750 ( 3316 PWs) bands (ev): -67.3167 -67.3167 -34.2730 -34.2730 -33.9867 -33.9867 -33.9848 -33.9848 -18.2609 -18.2609 -16.0478 -16.0478 -16.0276 -16.0276 -16.0267 -16.0267 -3.4346 -3.4346 -2.7409 -2.7409 -2.6038 -2.6038 -0.0044 -0.0044 2.1570 2.1570 2.2213 2.2213 2.4674 2.4674 2.5201 2.5201 2.5886 2.5886 3.3094 3.3094 3.3291 3.3291 3.5488 3.5488 14.1068 14.1068 14.6169 14.6169 14.6357 14.6357 16.6852 16.6852 k = 0.5000 0.5000 0.2875 ( 3316 PWs) bands (ev): -67.3167 -67.3167 -34.2730 -34.2730 -33.9867 -33.9867 -33.9850 -33.9850 -18.2596 -18.2596 -16.0452 -16.0452 -16.0269 -16.0269 -16.0260 -16.0260 -3.4486 -3.4486 -2.7535 -2.7535 -2.6309 -2.6309 -0.0309 -0.0309 2.1933 2.1933 2.2467 2.2467 2.4678 2.4678 2.5219 2.5219 2.5919 2.5919 3.3303 3.3303 3.3509 3.3509 3.5497 3.5497 14.0872 14.0872 14.5418 14.5418 14.5593 14.5593 16.7941 16.7941 k = 0.5000 0.5000 0.3000 ( 3332 PWs) bands (ev): -67.3167 -67.3167 -34.2731 -34.2731 -33.9867 -33.9867 -33.9852 -33.9852 -18.2583 -18.2583 -16.0426 -16.0426 -16.0261 -16.0261 -16.0252 -16.0252 -3.4623 -3.4623 -2.7658 -2.7658 -2.6570 -2.6570 -0.0564 -0.0564 2.2280 2.2280 2.2710 2.2710 2.4682 2.4682 2.5240 2.5240 2.5950 2.5950 3.3508 3.3508 3.3722 3.3722 3.5506 3.5506 14.0680 14.0680 14.4703 14.4703 14.4865 14.4865 16.9074 16.9074 k = 0.5000 0.5000 0.3125 ( 3316 PWs) bands (ev): -67.3167 -67.3167 -34.2732 -34.2732 -33.9867 -33.9867 -33.9853 -33.9853 -18.2571 -18.2571 -16.0400 -16.0400 -16.0254 -16.0254 -16.0244 -16.0244 -3.4757 -3.4757 -2.7777 -2.7777 -2.6820 -2.6820 -0.0807 -0.0807 2.2610 2.2610 2.2943 2.2943 2.4687 2.4687 2.5268 2.5268 2.5979 2.5979 3.3710 3.3710 3.3931 3.3931 3.5516 3.5516 14.0493 14.0493 14.4024 14.4024 14.4175 14.4175 17.0250 17.0250 k = 0.5000 0.5000 0.3250 ( 3316 PWs) bands (ev): -67.3167 -67.3167 -34.2732 -34.2732 -33.9867 -33.9867 -33.9854 -33.9854 -18.2559 -18.2559 -16.0376 -16.0376 -16.0247 -16.0247 -16.0237 -16.0237 -3.4887 -3.4887 -2.7891 -2.7891 -2.7057 -2.7057 -0.1038 -0.1038 2.2917 2.2917 2.3164 2.3164 2.4691 2.4691 2.5301 2.5301 2.6006 2.6006 3.3906 3.3906 3.4133 3.4133 3.5526 3.5526 14.0311 14.0311 14.3383 14.3383 14.3523 14.3523 17.1467 17.1467 k = 0.5000 0.5000 0.3375 ( 3316 PWs) bands (ev): -67.3167 -67.3167 -34.2733 -34.2733 -33.9866 -33.9866 -33.9856 -33.9856 -18.2547 -18.2547 -16.0352 -16.0352 -16.0240 -16.0240 -16.0230 -16.0230 -3.5012 -3.5012 -2.8001 -2.8001 -2.7282 -2.7282 -0.1256 -0.1256 2.3201 2.3201 2.3372 2.3372 2.4695 2.4695 2.5341 2.5341 2.6030 2.6030 3.4095 3.4095 3.4327 3.4327 3.5535 3.5535 14.0136 14.0136 14.2781 14.2781 14.2910 14.2910 17.2724 17.2724 k = 0.5000 0.5000 0.3500 ( 3316 PWs) bands (ev): -67.3167 -67.3167 -34.2734 -34.2734 -33.9866 -33.9866 -33.9857 -33.9857 -18.2536 -18.2536 -16.0330 -16.0330 -16.0233 -16.0233 -16.0223 -16.0223 -3.5132 -3.5132 -2.8105 -2.8105 -2.7492 -2.7492 -0.1461 -0.1461 2.3457 2.3457 2.3567 2.3567 2.4699 2.4699 2.5391 2.5391 2.6053 2.6053 3.4276 3.4276 3.4511 3.4511 3.5545 3.5545 13.9970 13.9970 14.2219 14.2219 14.2338 14.2338 17.4018 17.4018 k = 0.5000 0.5000 0.3625 ( 3332 PWs) bands (ev): -67.3167 -67.3167 -34.2735 -34.2735 -33.9867 -33.9867 -33.9859 -33.9859 -18.2526 -18.2526 -16.0309 -16.0309 -16.0227 -16.0227 -16.0217 -16.0217 -3.5245 -3.5245 -2.8202 -2.8202 -2.7688 -2.7688 -0.1652 -0.1652 2.3682 2.3682 2.3748 2.3748 2.4702 2.4702 2.5451 2.5451 2.6073 2.6073 3.4446 3.4446 3.4686 3.4686 3.5553 3.5553 13.9812 13.9812 14.1697 14.1697 14.1807 14.1807 17.5347 17.5347 k = 0.5000 0.5000 0.3750 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2735 -34.2735 -33.9867 -33.9867 -33.9860 -33.9860 -18.2516 -18.2516 -16.0289 -16.0289 -16.0221 -16.0221 -16.0211 -16.0211 -3.5351 -3.5351 -2.8293 -2.8293 -2.7869 -2.7869 -0.1828 -0.1828 2.3877 2.3877 2.3916 2.3916 2.4706 2.4706 2.5522 2.5522 2.6093 2.6093 3.4606 3.4606 3.4849 3.4849 3.5564 3.5564 13.9665 13.9665 14.1218 14.1218 14.1320 14.1320 17.6710 17.6710 k = 0.5000 0.5000 0.3875 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2736 -34.2736 -33.9866 -33.9866 -33.9861 -33.9861 -18.2507 -18.2507 -16.0271 -16.0271 -16.0215 -16.0215 -16.0206 -16.0206 -3.5449 -3.5449 -2.8377 -2.8377 -2.8033 -2.8033 -0.1989 -0.1989 2.4039 2.4039 2.4069 2.4069 2.4710 2.4710 2.5604 2.5604 2.6110 2.6110 3.4753 3.4753 3.5001 3.5001 3.5574 3.5574 13.9528 13.9528 14.0781 14.0781 14.0875 14.0875 17.8100 17.8100 k = 0.5000 0.5000 0.4000 ( 3324 PWs) bands (ev): -67.3167 -67.3167 -34.2736 -34.2736 -33.9866 -33.9866 -33.9862 -33.9862 -18.2499 -18.2499 -16.0254 -16.0254 -16.0210 -16.0210 -16.0201 -16.0201 -3.5538 -3.5538 -2.8453 -2.8453 -2.8182 -2.8182 -0.2134 -0.2134 2.4170 2.4170 2.4207 2.4207 2.4713 2.4713 2.5693 2.5693 2.6125 2.6125 3.4886 3.4886 3.5139 3.5139 3.5585 3.5585 13.9404 13.9404 14.0388 14.0388 14.0476 14.0476 17.9515 17.9515 k = 0.5000 0.5000 0.4125 ( 3332 PWs) bands (ev): -67.3167 -67.3167 -34.2737 -34.2737 -33.9867 -33.9867 -33.9863 -33.9863 -18.2492 -18.2492 -16.0239 -16.0239 -16.0205 -16.0205 -16.0196 -16.0196 -3.5619 -3.5619 -2.8521 -2.8521 -2.8314 -2.8314 -0.2263 -0.2263 2.4273 2.4273 2.4329 2.4329 2.4716 2.4716 2.5785 2.5785 2.6139 2.6139 3.5003 3.5003 3.5262 3.5262 3.5597 3.5597 13.9292 13.9292 14.0039 14.0039 14.0121 14.0121 18.0946 18.0946 k = 0.5000 0.5000 0.4250 ( 3340 PWs) bands (ev): -67.3167 -67.3167 -34.2737 -34.2737 -33.9867 -33.9867 -33.9864 -33.9864 -18.2485 -18.2485 -16.0227 -16.0227 -16.0201 -16.0201 -16.0192 -16.0192 -3.5690 -3.5690 -2.8581 -2.8581 -2.8429 -2.8429 -0.2376 -0.2376 2.4353 2.4353 2.4434 2.4434 2.4719 2.4719 2.5877 2.5877 2.6151 2.6151 3.5104 3.5104 3.5371 3.5371 3.5610 3.5610 13.9193 13.9193 13.9735 13.9735 13.9812 13.9812 18.2383 18.2383 k = 0.5000 0.5000 0.4375 ( 3344 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9867 -33.9867 -33.9865 -33.9865 -18.2480 -18.2480 -16.0217 -16.0217 -16.0196 -16.0196 -16.0189 -16.0189 -3.5750 -3.5750 -2.8632 -2.8632 -2.8526 -2.8526 -0.2472 -0.2472 2.4413 2.4413 2.4523 2.4523 2.4723 2.4723 2.5963 2.5963 2.6161 2.6161 3.5187 3.5187 3.5464 3.5464 3.5625 3.5625 13.9107 13.9107 13.9478 13.9478 13.9551 13.9551 18.3810 18.3810 k = 0.5000 0.5000 0.4500 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9865 -33.9865 -18.2475 -18.2475 -16.0209 -16.0209 -16.0192 -16.0192 -16.0186 -16.0186 -3.5801 -3.5801 -2.8674 -2.8674 -2.8606 -2.8606 -0.2551 -0.2551 2.4458 2.4458 2.4599 2.4599 2.4725 2.4725 2.6039 2.6039 2.6170 2.6170 3.5253 3.5253 3.5542 3.5542 3.5640 3.5640 13.9037 13.9037 13.9266 13.9266 13.9337 13.9337 18.4277 18.4277 k = 0.5000 0.5000 0.4625 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2471 -18.2471 -16.0204 -16.0204 -16.0188 -16.0188 -16.0184 -16.0184 -3.5840 -3.5840 -2.8707 -2.8707 -2.8669 -2.8669 -0.2612 -0.2612 2.4489 2.4489 2.4656 2.4656 2.4728 2.4728 2.6101 2.6101 2.6177 2.6177 3.5302 3.5302 3.5602 3.5602 3.5655 3.5655 13.8979 13.8979 13.9101 13.9101 13.9172 13.9172 18.4238 18.4238 k = 0.5000 0.5000 0.4750 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2469 -18.2469 -16.0200 -16.0200 -16.0184 -16.0184 -16.0182 -16.0182 -3.5868 -3.5868 -2.8731 -2.8731 -2.8714 -2.8714 -0.2656 -0.2656 2.4510 2.4510 2.4698 2.4698 2.4729 2.4729 2.6147 2.6147 2.6182 2.6182 3.5334 3.5334 3.5646 3.5646 3.5669 3.5669 13.8933 13.8933 13.8983 13.8983 13.9058 13.9058 18.4210 18.4210 k = 0.5000 0.5000 0.4875 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2467 -18.2467 -16.0198 -16.0198 -16.0182 -16.0182 -16.0181 -16.0181 -3.5885 -3.5885 -2.8745 -2.8745 -2.8741 -2.8741 -0.2683 -0.2683 2.4522 2.4522 2.4723 2.4723 2.4731 2.4731 2.6176 2.6176 2.6184 2.6184 3.5353 3.5353 3.5672 3.5672 3.5678 3.5678 13.8901 13.8901 13.8912 13.8912 13.8995 13.8995 18.4193 18.4193 k = 0.5000 0.5000 0.5000 ( 3328 PWs) bands (ev): -67.3167 -67.3167 -34.2738 -34.2738 -33.9866 -33.9866 -33.9866 -33.9866 -18.2467 -18.2467 -16.0198 -16.0198 -16.0181 -16.0181 -16.0181 -16.0181 -3.5891 -3.5891 -2.8750 -2.8750 -2.8750 -2.8750 -0.2692 -0.2692 2.4526 2.4526 2.4731 2.4731 2.4731 2.4731 2.6185 2.6185 2.6185 2.6185 3.5359 3.5359 3.5681 3.5681 3.5681 3.5681 13.8888 13.8888 13.8888 13.8888 13.8976 13.8976 18.4188 18.4188 Writing output data file RbMgF3.save init_run : 0.18s CPU 0.31s WALL ( 1 calls) electrons : 114.71s CPU 116.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 114.70s CPU 116.99s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 306 calls) cegterg : 107.02s CPU 108.63s WALL ( 537 calls) Called by sum_band: Called by *egterg: h_psi : 57.03s CPU 58.37s WALL ( 9131 calls) s_psi : 1.89s CPU 1.91s WALL ( 9131 calls) g_psi : 0.21s CPU 0.15s WALL ( 8288 calls) cdiaghg : 44.16s CPU 44.86s WALL ( 8594 calls) cegterg:over : 3.48s CPU 3.51s WALL ( 8288 calls) cegterg:upda : 2.82s CPU 2.67s WALL ( 8288 calls) cegterg:last : 1.61s CPU 1.68s WALL ( 1149 calls) cdiaghg:chol : 2.27s CPU 2.32s WALL ( 8594 calls) cdiaghg:inve : 1.54s CPU 1.50s WALL ( 8594 calls) cdiaghg:para : 2.46s CPU 2.55s WALL ( 17188 calls) Called by h_psi: h_psi:vloc : 52.14s CPU 53.25s WALL ( 9131 calls) h_psi:vnl : 4.74s CPU 4.98s WALL ( 9131 calls) add_vuspsi : 2.11s CPU 2.27s WALL ( 9131 calls) General routines calbec : 2.61s CPU 2.69s WALL ( 9131 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 49.01s CPU 50.05s WALL ( 640464 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.15s WALL ( 612 calls) Parallel routines fft_scatter : 18.58s CPU 18.99s WALL ( 640487 calls) PWSCF : 2m 7.29s CPU 2m20.02s WALL This run was terminated on: 17:50:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=