Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52: 3 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: ./CNCl.save/ 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 58 32 9 2424 1017 161 Max 59 33 10 2429 1035 168 Sum 2099 1187 349 87361 36889 5933 bravais-lattice index = 14 lattice parameter (alat) = 7.5154 a.u. unit-cell volume = 875.6248 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.515440 celldm(2)= 1.429218 celldm(3)= 1.443299 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 1.429218 0.000000 ) a(3) = ( 0.000000 0.000000 1.443299 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.699683 -0.000000 ) b(3) = ( 0.000000 0.000000 0.692857 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7146090 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7146090 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 396 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025253 k( 2) = ( 0.0125000 -0.0000000 -0.0000000), wk = 0.0025253 k( 3) = ( 0.0250000 -0.0000000 -0.0000000), wk = 0.0025253 k( 4) = ( 0.0375000 -0.0000000 -0.0000000), wk = 0.0025253 k( 5) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0025253 k( 6) = ( 0.0625000 -0.0000000 -0.0000000), wk = 0.0025253 k( 7) = ( 0.0750000 -0.0000000 -0.0000000), wk = 0.0025253 k( 8) = ( 0.0875000 -0.0000000 -0.0000000), wk = 0.0025253 k( 9) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0025253 k( 10) = ( 0.1125000 -0.0000000 -0.0000000), wk = 0.0025253 k( 11) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0025253 k( 12) = ( 0.1375000 -0.0000000 -0.0000000), wk = 0.0025253 k( 13) = ( 0.1500000 -0.0000000 -0.0000000), wk = 0.0025253 k( 14) = ( 0.1625000 -0.0000000 -0.0000000), wk = 0.0025253 k( 15) = ( 0.1750000 -0.0000000 -0.0000000), wk = 0.0025253 k( 16) = ( 0.1875000 -0.0000000 -0.0000000), wk = 0.0025253 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0025253 k( 18) = ( 0.2125000 -0.0000000 -0.0000000), wk = 0.0025253 k( 19) = ( 0.2250000 -0.0000000 -0.0000000), wk = 0.0025253 k( 20) = ( 0.2375000 -0.0000000 -0.0000000), wk = 0.0025253 k( 21) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0025253 k( 22) = ( 0.2625000 -0.0000000 -0.0000000), wk = 0.0025253 k( 23) = ( 0.2750000 -0.0000000 -0.0000000), wk = 0.0025253 k( 24) = ( 0.2875000 -0.0000000 -0.0000000), wk = 0.0025253 k( 25) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0025253 k( 26) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0025253 k( 27) = ( 0.3250000 -0.0000000 -0.0000000), wk = 0.0025253 k( 28) = ( 0.3375000 -0.0000000 -0.0000000), wk = 0.0025253 k( 29) = ( 0.3500000 -0.0000000 -0.0000000), wk = 0.0025253 k( 30) = ( 0.3625000 -0.0000000 -0.0000000), wk = 0.0025253 k( 31) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0025253 k( 32) = ( 0.3875000 -0.0000000 -0.0000000), wk = 0.0025253 k( 33) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0025253 k( 34) = ( 0.4125000 -0.0000000 -0.0000000), wk = 0.0025253 k( 35) = ( 0.4250000 -0.0000000 -0.0000000), wk = 0.0025253 k( 36) = ( 0.4375000 -0.0000000 -0.0000000), wk = 0.0025253 k( 37) = ( 0.4500000 -0.0000000 -0.0000000), wk = 0.0025253 k( 38) = ( 0.4625000 -0.0000000 -0.0000000), wk = 0.0025253 k( 39) = ( 0.4750000 -0.0000000 -0.0000000), wk = 0.0025253 k( 40) = ( 0.4875000 -0.0000000 -0.0000000), wk = 0.0025253 k( 41) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0025253 k( 42) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0025253 k( 43) = ( 0.5000000 0.0124943 -0.0000000), wk = 0.0025253 k( 44) = ( 0.5000000 0.0249887 -0.0000000), wk = 0.0025253 k( 45) = ( 0.5000000 0.0374830 -0.0000000), wk = 0.0025253 k( 46) = ( 0.5000000 0.0499774 -0.0000000), wk = 0.0025253 k( 47) = ( 0.5000000 0.0624717 -0.0000000), wk = 0.0025253 k( 48) = ( 0.5000000 0.0749661 -0.0000000), wk = 0.0025253 k( 49) = ( 0.5000000 0.0874604 -0.0000000), wk = 0.0025253 k( 50) = ( 0.5000000 0.0999548 -0.0000000), wk = 0.0025253 k( 51) = ( 0.5000000 0.1124491 -0.0000000), wk = 0.0025253 k( 52) = ( 0.5000000 0.1249435 -0.0000000), wk = 0.0025253 k( 53) = ( 0.5000000 0.1374378 -0.0000000), wk = 0.0025253 k( 54) = ( 0.5000000 0.1499321 -0.0000000), wk = 0.0025253 k( 55) = ( 0.5000000 0.1624265 -0.0000000), wk = 0.0025253 k( 56) = ( 0.5000000 0.1749208 -0.0000000), wk = 0.0025253 k( 57) = ( 0.5000000 0.1874152 -0.0000000), wk = 0.0025253 k( 58) = ( 0.5000000 0.1999095 -0.0000000), wk = 0.0025253 k( 59) = ( 0.5000000 0.2124039 -0.0000000), wk = 0.0025253 k( 60) = ( 0.5000000 0.2248982 -0.0000000), wk = 0.0025253 k( 61) = ( 0.5000000 0.2373926 -0.0000000), wk = 0.0025253 k( 62) = ( 0.5000000 0.2498869 -0.0000000), wk = 0.0025253 k( 63) = ( 0.5000000 0.2623812 -0.0000000), wk = 0.0025253 k( 64) = ( 0.5000000 0.2748756 -0.0000000), wk = 0.0025253 k( 65) = ( 0.5000000 0.2873699 -0.0000000), wk = 0.0025253 k( 66) = ( 0.5000000 0.2998643 -0.0000000), wk = 0.0025253 k( 67) = ( 0.5000000 0.3123586 -0.0000000), wk = 0.0025253 k( 68) = ( 0.5000000 0.3248530 -0.0000000), wk = 0.0025253 k( 69) = ( 0.5000000 0.3373473 -0.0000000), wk = 0.0025253 k( 70) = ( 0.5000000 0.3498417 -0.0000000), wk = 0.0025253 k( 71) = ( 0.5000000 0.3498417 -0.0000000), wk = 0.0025253 k( 72) = ( 0.4875000 0.3498417 -0.0000000), wk = 0.0025253 k( 73) = ( 0.4750000 0.3498417 -0.0000000), wk = 0.0025253 k( 74) = ( 0.4625000 0.3498417 -0.0000000), wk = 0.0025253 k( 75) = ( 0.4500000 0.3498417 -0.0000000), wk = 0.0025253 k( 76) = ( 0.4375000 0.3498417 -0.0000000), wk = 0.0025253 k( 77) = ( 0.4250000 0.3498417 -0.0000000), wk = 0.0025253 k( 78) = ( 0.4125000 0.3498417 -0.0000000), wk = 0.0025253 k( 79) = ( 0.4000000 0.3498417 -0.0000000), wk = 0.0025253 k( 80) = ( 0.3875000 0.3498417 -0.0000000), wk = 0.0025253 k( 81) = ( 0.3750000 0.3498417 -0.0000000), wk = 0.0025253 k( 82) = ( 0.3625000 0.3498417 -0.0000000), wk = 0.0025253 k( 83) = ( 0.3500000 0.3498417 -0.0000000), wk = 0.0025253 k( 84) = ( 0.3375000 0.3498417 -0.0000000), wk = 0.0025253 k( 85) = ( 0.3250000 0.3498417 -0.0000000), wk = 0.0025253 k( 86) = ( 0.3125000 0.3498417 -0.0000000), wk = 0.0025253 k( 87) = ( 0.3000000 0.3498417 -0.0000000), wk = 0.0025253 k( 88) = ( 0.2875000 0.3498417 -0.0000000), wk = 0.0025253 k( 89) = ( 0.2750000 0.3498417 -0.0000000), wk = 0.0025253 k( 90) = ( 0.2625000 0.3498417 -0.0000000), wk = 0.0025253 k( 91) = ( 0.2500000 0.3498417 -0.0000000), wk = 0.0025253 k( 92) = ( 0.2375000 0.3498417 -0.0000000), wk = 0.0025253 k( 93) = ( 0.2250000 0.3498417 -0.0000000), wk = 0.0025253 k( 94) = ( 0.2125000 0.3498417 -0.0000000), wk = 0.0025253 k( 95) = ( 0.2000000 0.3498417 -0.0000000), wk = 0.0025253 k( 96) = ( 0.1875000 0.3498417 -0.0000000), wk = 0.0025253 k( 97) = ( 0.1750000 0.3498417 -0.0000000), wk = 0.0025253 k( 98) = ( 0.1625000 0.3498417 -0.0000000), wk = 0.0025253 k( 99) = ( 0.1500000 0.3498417 -0.0000000), wk = 0.0025253 k( 100) = ( 0.1375000 0.3498417 -0.0000000), wk = 0.0025253 k( 101) = ( 0.1250000 0.3498417 -0.0000000), wk = 0.0025253 k( 102) = ( 0.1125000 0.3498417 -0.0000000), wk = 0.0025253 k( 103) = ( 0.1000000 0.3498417 -0.0000000), wk = 0.0025253 k( 104) = ( 0.0875000 0.3498417 -0.0000000), wk = 0.0025253 k( 105) = ( 0.0750000 0.3498417 -0.0000000), wk = 0.0025253 k( 106) = ( 0.0625000 0.3498417 -0.0000000), wk = 0.0025253 k( 107) = ( 0.0500000 0.3498417 -0.0000000), wk = 0.0025253 k( 108) = ( 0.0375000 0.3498417 -0.0000000), wk = 0.0025253 k( 109) = ( 0.0250000 0.3498417 -0.0000000), wk = 0.0025253 k( 110) = ( 0.0125000 0.3498417 -0.0000000), wk = 0.0025253 k( 111) = ( 0.0000000 0.3498417 -0.0000000), wk = 0.0025253 k( 112) = ( 0.0000000 0.3498417 -0.0000000), wk = 0.0025253 k( 113) = ( 0.0000000 0.3373473 -0.0000000), wk = 0.0025253 k( 114) = ( 0.0000000 0.3248530 -0.0000000), wk = 0.0025253 k( 115) = ( 0.0000000 0.3123586 -0.0000000), wk = 0.0025253 k( 116) = ( 0.0000000 0.2998643 -0.0000000), wk = 0.0025253 k( 117) = ( 0.0000000 0.2873699 -0.0000000), wk = 0.0025253 k( 118) = ( 0.0000000 0.2748756 -0.0000000), wk = 0.0025253 k( 119) = ( 0.0000000 0.2623812 -0.0000000), wk = 0.0025253 k( 120) = ( 0.0000000 0.2498869 -0.0000000), wk = 0.0025253 k( 121) = ( 0.0000000 0.2373926 -0.0000000), wk = 0.0025253 k( 122) = ( 0.0000000 0.2248982 -0.0000000), wk = 0.0025253 k( 123) = ( 0.0000000 0.2124039 -0.0000000), wk = 0.0025253 k( 124) = ( 0.0000000 0.1999095 -0.0000000), wk = 0.0025253 k( 125) = ( 0.0000000 0.1874152 -0.0000000), wk = 0.0025253 k( 126) = ( 0.0000000 0.1749208 -0.0000000), wk = 0.0025253 k( 127) = ( 0.0000000 0.1624265 -0.0000000), wk = 0.0025253 k( 128) = ( 0.0000000 0.1499321 -0.0000000), wk = 0.0025253 k( 129) = ( 0.0000000 0.1374378 -0.0000000), wk = 0.0025253 k( 130) = ( 0.0000000 0.1249435 -0.0000000), wk = 0.0025253 k( 131) = ( 0.0000000 0.1124491 -0.0000000), wk = 0.0025253 k( 132) = ( 0.0000000 0.0999548 -0.0000000), wk = 0.0025253 k( 133) = ( 0.0000000 0.0874604 -0.0000000), wk = 0.0025253 k( 134) = ( 0.0000000 0.0749661 -0.0000000), wk = 0.0025253 k( 135) = ( 0.0000000 0.0624717 -0.0000000), wk = 0.0025253 k( 136) = ( 0.0000000 0.0499774 -0.0000000), wk = 0.0025253 k( 137) = ( 0.0000000 0.0374830 -0.0000000), wk = 0.0025253 k( 138) = ( 0.0000000 0.0249887 -0.0000000), wk = 0.0025253 k( 139) = ( 0.0000000 0.0124943 -0.0000000), wk = 0.0025253 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025253 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025253 k( 142) = ( 0.0000000 0.0000000 0.0123724), wk = 0.0025253 k( 143) = ( 0.0000000 0.0000000 0.0247449), wk = 0.0025253 k( 144) = ( 0.0000000 0.0000000 0.0371173), wk = 0.0025253 k( 145) = ( 0.0000000 0.0000000 0.0494898), wk = 0.0025253 k( 146) = ( 0.0000000 0.0000000 0.0618622), wk = 0.0025253 k( 147) = ( 0.0000000 0.0000000 0.0742347), wk = 0.0025253 k( 148) = ( 0.0000000 0.0000000 0.0866071), wk = 0.0025253 k( 149) = ( 0.0000000 0.0000000 0.0989796), wk = 0.0025253 k( 150) = ( 0.0000000 0.0000000 0.1113520), wk = 0.0025253 k( 151) = ( 0.0000000 0.0000000 0.1237245), wk = 0.0025253 k( 152) = ( 0.0000000 0.0000000 0.1360969), wk = 0.0025253 k( 153) = ( 0.0000000 0.0000000 0.1484694), wk = 0.0025253 k( 154) = ( 0.0000000 0.0000000 0.1608418), wk = 0.0025253 k( 155) = ( 0.0000000 0.0000000 0.1732143), wk = 0.0025253 k( 156) = ( 0.0000000 0.0000000 0.1855867), wk = 0.0025253 k( 157) = ( 0.0000000 0.0000000 0.1979592), wk = 0.0025253 k( 158) = ( 0.0000000 0.0000000 0.2103316), wk = 0.0025253 k( 159) = ( 0.0000000 0.0000000 0.2227041), wk = 0.0025253 k( 160) = ( 0.0000000 0.0000000 0.2350765), wk = 0.0025253 k( 161) = ( 0.0000000 0.0000000 0.2474490), wk = 0.0025253 k( 162) = ( 0.0000000 0.0000000 0.2598214), wk = 0.0025253 k( 163) = ( 0.0000000 0.0000000 0.2721939), wk = 0.0025253 k( 164) = ( 0.0000000 0.0000000 0.2845663), wk = 0.0025253 k( 165) = ( 0.0000000 0.0000000 0.2969388), wk = 0.0025253 k( 166) = ( 0.0000000 0.0000000 0.3093112), wk = 0.0025253 k( 167) = ( 0.0000000 0.0000000 0.3216837), wk = 0.0025253 k( 168) = ( 0.0000000 0.0000000 0.3340561), wk = 0.0025253 k( 169) = ( 0.0000000 0.0000000 0.3464286), wk = 0.0025253 k( 170) = ( 0.0000000 0.0000000 0.3464286), wk = 0.0025253 k( 171) = ( 0.0125000 -0.0000000 0.3464286), wk = 0.0025253 k( 172) = ( 0.0250000 -0.0000000 0.3464286), wk = 0.0025253 k( 173) = ( 0.0375000 -0.0000000 0.3464286), wk = 0.0025253 k( 174) = ( 0.0500000 -0.0000000 0.3464286), wk = 0.0025253 k( 175) = ( 0.0625000 -0.0000000 0.3464286), wk = 0.0025253 k( 176) = ( 0.0750000 -0.0000000 0.3464286), wk = 0.0025253 k( 177) = ( 0.0875000 -0.0000000 0.3464286), wk = 0.0025253 k( 178) = ( 0.1000000 -0.0000000 0.3464286), wk = 0.0025253 k( 179) = ( 0.1125000 -0.0000000 0.3464286), wk = 0.0025253 k( 180) = ( 0.1250000 -0.0000000 0.3464286), wk = 0.0025253 k( 181) = ( 0.1375000 -0.0000000 0.3464286), wk = 0.0025253 k( 182) = ( 0.1500000 -0.0000000 0.3464286), wk = 0.0025253 k( 183) = ( 0.1625000 -0.0000000 0.3464286), wk = 0.0025253 k( 184) = ( 0.1750000 -0.0000000 0.3464286), wk = 0.0025253 k( 185) = ( 0.1875000 -0.0000000 0.3464286), wk = 0.0025253 k( 186) = ( 0.2000000 -0.0000000 0.3464286), wk = 0.0025253 k( 187) = ( 0.2125000 -0.0000000 0.3464286), wk = 0.0025253 k( 188) = ( 0.2250000 -0.0000000 0.3464286), wk = 0.0025253 k( 189) = ( 0.2375000 -0.0000000 0.3464286), wk = 0.0025253 k( 190) = ( 0.2500000 -0.0000000 0.3464286), wk = 0.0025253 k( 191) = ( 0.2625000 -0.0000000 0.3464286), wk = 0.0025253 k( 192) = ( 0.2750000 -0.0000000 0.3464286), wk = 0.0025253 k( 193) = ( 0.2875000 -0.0000000 0.3464286), wk = 0.0025253 k( 194) = ( 0.3000000 -0.0000000 0.3464286), wk = 0.0025253 k( 195) = ( 0.3125000 -0.0000000 0.3464286), wk = 0.0025253 k( 196) = ( 0.3250000 -0.0000000 0.3464286), wk = 0.0025253 k( 197) = ( 0.3375000 -0.0000000 0.3464286), wk = 0.0025253 k( 198) = ( 0.3500000 -0.0000000 0.3464286), wk = 0.0025253 k( 199) = ( 0.3625000 -0.0000000 0.3464286), wk = 0.0025253 k( 200) = ( 0.3750000 -0.0000000 0.3464286), wk = 0.0025253 k( 201) = ( 0.3875000 -0.0000000 0.3464286), wk = 0.0025253 k( 202) = ( 0.4000000 -0.0000000 0.3464286), wk = 0.0025253 k( 203) = ( 0.4125000 -0.0000000 0.3464286), wk = 0.0025253 k( 204) = ( 0.4250000 -0.0000000 0.3464286), wk = 0.0025253 k( 205) = ( 0.4375000 -0.0000000 0.3464286), wk = 0.0025253 k( 206) = ( 0.4500000 -0.0000000 0.3464286), wk = 0.0025253 k( 207) = ( 0.4625000 -0.0000000 0.3464286), wk = 0.0025253 k( 208) = ( 0.4750000 -0.0000000 0.3464286), wk = 0.0025253 k( 209) = ( 0.4875000 -0.0000000 0.3464286), wk = 0.0025253 k( 210) = ( 0.5000000 -0.0000000 0.3464286), wk = 0.0025253 k( 211) = ( 0.5000000 -0.0000000 0.3464286), wk = 0.0025253 k( 212) = ( 0.5000000 0.0124943 0.3464286), wk = 0.0025253 k( 213) = ( 0.5000000 0.0249887 0.3464286), wk = 0.0025253 k( 214) = ( 0.5000000 0.0374830 0.3464286), wk = 0.0025253 k( 215) = ( 0.5000000 0.0499774 0.3464286), wk = 0.0025253 k( 216) = ( 0.5000000 0.0624717 0.3464286), wk = 0.0025253 k( 217) = ( 0.5000000 0.0749661 0.3464286), wk = 0.0025253 k( 218) = ( 0.5000000 0.0874604 0.3464286), wk = 0.0025253 k( 219) = ( 0.5000000 0.0999548 0.3464286), wk = 0.0025253 k( 220) = ( 0.5000000 0.1124491 0.3464286), wk = 0.0025253 k( 221) = ( 0.5000000 0.1249435 0.3464286), wk = 0.0025253 k( 222) = ( 0.5000000 0.1374378 0.3464286), wk = 0.0025253 k( 223) = ( 0.5000000 0.1499321 0.3464286), wk = 0.0025253 k( 224) = ( 0.5000000 0.1624265 0.3464286), wk = 0.0025253 k( 225) = ( 0.5000000 0.1749208 0.3464286), wk = 0.0025253 k( 226) = ( 0.5000000 0.1874152 0.3464286), wk = 0.0025253 k( 227) = ( 0.5000000 0.1999095 0.3464286), wk = 0.0025253 k( 228) = ( 0.5000000 0.2124039 0.3464286), wk = 0.0025253 k( 229) = ( 0.5000000 0.2248982 0.3464286), wk = 0.0025253 k( 230) = ( 0.5000000 0.2373926 0.3464286), wk = 0.0025253 k( 231) = ( 0.5000000 0.2498869 0.3464286), wk = 0.0025253 k( 232) = ( 0.5000000 0.2623812 0.3464286), wk = 0.0025253 k( 233) = ( 0.5000000 0.2748756 0.3464286), wk = 0.0025253 k( 234) = ( 0.5000000 0.2873699 0.3464286), wk = 0.0025253 k( 235) = ( 0.5000000 0.2998643 0.3464286), wk = 0.0025253 k( 236) = ( 0.5000000 0.3123586 0.3464286), wk = 0.0025253 k( 237) = ( 0.5000000 0.3248530 0.3464286), wk = 0.0025253 k( 238) = ( 0.5000000 0.3373473 0.3464286), wk = 0.0025253 k( 239) = ( 0.5000000 0.3498417 0.3464286), wk = 0.0025253 k( 240) = ( 0.5000000 0.3498417 0.3464286), wk = 0.0025253 k( 241) = ( 0.4875000 0.3498417 0.3464286), wk = 0.0025253 k( 242) = ( 0.4750000 0.3498417 0.3464286), wk = 0.0025253 k( 243) = ( 0.4625000 0.3498417 0.3464286), wk = 0.0025253 k( 244) = ( 0.4500000 0.3498417 0.3464286), wk = 0.0025253 k( 245) = ( 0.4375000 0.3498417 0.3464286), wk = 0.0025253 k( 246) = ( 0.4250000 0.3498417 0.3464286), wk = 0.0025253 k( 247) = ( 0.4125000 0.3498417 0.3464286), wk = 0.0025253 k( 248) = ( 0.4000000 0.3498417 0.3464286), wk = 0.0025253 k( 249) = ( 0.3875000 0.3498417 0.3464286), wk = 0.0025253 k( 250) = ( 0.3750000 0.3498417 0.3464286), wk = 0.0025253 k( 251) = ( 0.3625000 0.3498417 0.3464286), wk = 0.0025253 k( 252) = ( 0.3500000 0.3498417 0.3464286), wk = 0.0025253 k( 253) = ( 0.3375000 0.3498417 0.3464286), wk = 0.0025253 k( 254) = ( 0.3250000 0.3498417 0.3464286), wk = 0.0025253 k( 255) = ( 0.3125000 0.3498417 0.3464286), wk = 0.0025253 k( 256) = ( 0.3000000 0.3498417 0.3464286), wk = 0.0025253 k( 257) = ( 0.2875000 0.3498417 0.3464286), wk = 0.0025253 k( 258) = ( 0.2750000 0.3498417 0.3464286), wk = 0.0025253 k( 259) = ( 0.2625000 0.3498417 0.3464286), wk = 0.0025253 k( 260) = ( 0.2500000 0.3498417 0.3464286), wk = 0.0025253 k( 261) = ( 0.2375000 0.3498417 0.3464286), wk = 0.0025253 k( 262) = ( 0.2250000 0.3498417 0.3464286), wk = 0.0025253 k( 263) = ( 0.2125000 0.3498417 0.3464286), wk = 0.0025253 k( 264) = ( 0.2000000 0.3498417 0.3464286), wk = 0.0025253 k( 265) = ( 0.1875000 0.3498417 0.3464286), wk = 0.0025253 k( 266) = ( 0.1750000 0.3498417 0.3464286), wk = 0.0025253 k( 267) = ( 0.1625000 0.3498417 0.3464286), wk = 0.0025253 k( 268) = ( 0.1500000 0.3498417 0.3464286), wk = 0.0025253 k( 269) = ( 0.1375000 0.3498417 0.3464286), wk = 0.0025253 k( 270) = ( 0.1250000 0.3498417 0.3464286), wk = 0.0025253 k( 271) = ( 0.1125000 0.3498417 0.3464286), wk = 0.0025253 k( 272) = ( 0.1000000 0.3498417 0.3464286), wk = 0.0025253 k( 273) = ( 0.0875000 0.3498417 0.3464286), wk = 0.0025253 k( 274) = ( 0.0750000 0.3498417 0.3464286), wk = 0.0025253 k( 275) = ( 0.0625000 0.3498417 0.3464286), wk = 0.0025253 k( 276) = ( 0.0500000 0.3498417 0.3464286), wk = 0.0025253 k( 277) = ( 0.0375000 0.3498417 0.3464286), wk = 0.0025253 k( 278) = ( 0.0250000 0.3498417 0.3464286), wk = 0.0025253 k( 279) = ( 0.0125000 0.3498417 0.3464286), wk = 0.0025253 k( 280) = ( 0.0000000 0.3498417 0.3464286), wk = 0.0025253 k( 281) = ( 0.0000000 0.3498417 0.3464286), wk = 0.0025253 k( 282) = ( 0.0000000 0.3373473 0.3464286), wk = 0.0025253 k( 283) = ( 0.0000000 0.3248530 0.3464286), wk = 0.0025253 k( 284) = ( 0.0000000 0.3123586 0.3464286), wk = 0.0025253 k( 285) = ( 0.0000000 0.2998643 0.3464286), wk = 0.0025253 k( 286) = ( 0.0000000 0.2873699 0.3464286), wk = 0.0025253 k( 287) = ( 0.0000000 0.2748756 0.3464286), wk = 0.0025253 k( 288) = ( 0.0000000 0.2623812 0.3464286), wk = 0.0025253 k( 289) = ( 0.0000000 0.2498869 0.3464286), wk = 0.0025253 k( 290) = ( 0.0000000 0.2373926 0.3464286), wk = 0.0025253 k( 291) = ( 0.0000000 0.2248982 0.3464286), wk = 0.0025253 k( 292) = ( 0.0000000 0.2124039 0.3464286), wk = 0.0025253 k( 293) = ( 0.0000000 0.1999095 0.3464286), wk = 0.0025253 k( 294) = ( 0.0000000 0.1874152 0.3464286), wk = 0.0025253 k( 295) = ( 0.0000000 0.1749208 0.3464286), wk = 0.0025253 k( 296) = ( 0.0000000 0.1624265 0.3464286), wk = 0.0025253 k( 297) = ( 0.0000000 0.1499321 0.3464286), wk = 0.0025253 k( 298) = ( 0.0000000 0.1374378 0.3464286), wk = 0.0025253 k( 299) = ( 0.0000000 0.1249435 0.3464286), wk = 0.0025253 k( 300) = ( 0.0000000 0.1124491 0.3464286), wk = 0.0025253 k( 301) = ( 0.0000000 0.0999548 0.3464286), wk = 0.0025253 k( 302) = ( 0.0000000 0.0874604 0.3464286), wk = 0.0025253 k( 303) = ( 0.0000000 0.0749661 0.3464286), wk = 0.0025253 k( 304) = ( 0.0000000 0.0624717 0.3464286), wk = 0.0025253 k( 305) = ( 0.0000000 0.0499774 0.3464286), wk = 0.0025253 k( 306) = ( 0.0000000 0.0374830 0.3464286), wk = 0.0025253 k( 307) = ( 0.0000000 0.0249887 0.3464286), wk = 0.0025253 k( 308) = ( 0.0000000 0.0124943 0.3464286), wk = 0.0025253 k( 309) = ( 0.0000000 0.0000000 0.3464286), wk = 0.0025253 k( 310) = ( 0.0000000 0.3498417 -0.0000000), wk = 0.0025253 k( 311) = ( 0.0000000 0.3498417 0.0123724), wk = 0.0025253 k( 312) = ( 0.0000000 0.3498417 0.0247449), wk = 0.0025253 k( 313) = ( 0.0000000 0.3498417 0.0371173), wk = 0.0025253 k( 314) = ( 0.0000000 0.3498417 0.0494898), wk = 0.0025253 k( 315) = ( 0.0000000 0.3498417 0.0618622), wk = 0.0025253 k( 316) = ( 0.0000000 0.3498417 0.0742347), wk = 0.0025253 k( 317) = ( 0.0000000 0.3498417 0.0866071), wk = 0.0025253 k( 318) = ( 0.0000000 0.3498417 0.0989796), wk = 0.0025253 k( 319) = ( 0.0000000 0.3498417 0.1113520), wk = 0.0025253 k( 320) = ( 0.0000000 0.3498417 0.1237245), wk = 0.0025253 k( 321) = ( 0.0000000 0.3498417 0.1360969), wk = 0.0025253 k( 322) = ( 0.0000000 0.3498417 0.1484694), wk = 0.0025253 k( 323) = ( 0.0000000 0.3498417 0.1608418), wk = 0.0025253 k( 324) = ( 0.0000000 0.3498417 0.1732143), wk = 0.0025253 k( 325) = ( 0.0000000 0.3498417 0.1855867), wk = 0.0025253 k( 326) = ( 0.0000000 0.3498417 0.1979592), wk = 0.0025253 k( 327) = ( 0.0000000 0.3498417 0.2103316), wk = 0.0025253 k( 328) = ( 0.0000000 0.3498417 0.2227041), wk = 0.0025253 k( 329) = ( 0.0000000 0.3498417 0.2350765), wk = 0.0025253 k( 330) = ( 0.0000000 0.3498417 0.2474490), wk = 0.0025253 k( 331) = ( 0.0000000 0.3498417 0.2598214), wk = 0.0025253 k( 332) = ( 0.0000000 0.3498417 0.2721939), wk = 0.0025253 k( 333) = ( 0.0000000 0.3498417 0.2845663), wk = 0.0025253 k( 334) = ( 0.0000000 0.3498417 0.2969388), wk = 0.0025253 k( 335) = ( 0.0000000 0.3498417 0.3093112), wk = 0.0025253 k( 336) = ( 0.0000000 0.3498417 0.3216837), wk = 0.0025253 k( 337) = ( 0.0000000 0.3498417 0.3340561), wk = 0.0025253 k( 338) = ( 0.0000000 0.3498417 0.3464286), wk = 0.0025253 k( 339) = ( 0.5000000 -0.0000000 0.3464286), wk = 0.0025253 k( 340) = ( 0.5000000 -0.0000000 0.3340561), wk = 0.0025253 k( 341) = ( 0.5000000 -0.0000000 0.3216837), wk = 0.0025253 k( 342) = ( 0.5000000 -0.0000000 0.3093112), wk = 0.0025253 k( 343) = ( 0.5000000 -0.0000000 0.2969388), wk = 0.0025253 k( 344) = ( 0.5000000 -0.0000000 0.2845663), wk = 0.0025253 k( 345) = ( 0.5000000 -0.0000000 0.2721939), wk = 0.0025253 k( 346) = ( 0.5000000 -0.0000000 0.2598214), wk = 0.0025253 k( 347) = ( 0.5000000 -0.0000000 0.2474490), wk = 0.0025253 k( 348) = ( 0.5000000 -0.0000000 0.2350765), wk = 0.0025253 k( 349) = ( 0.5000000 -0.0000000 0.2227041), wk = 0.0025253 k( 350) = ( 0.5000000 -0.0000000 0.2103316), wk = 0.0025253 k( 351) = ( 0.5000000 -0.0000000 0.1979592), wk = 0.0025253 k( 352) = ( 0.5000000 -0.0000000 0.1855867), wk = 0.0025253 k( 353) = ( 0.5000000 -0.0000000 0.1732143), wk = 0.0025253 k( 354) = ( 0.5000000 -0.0000000 0.1608418), wk = 0.0025253 k( 355) = ( 0.5000000 -0.0000000 0.1484694), wk = 0.0025253 k( 356) = ( 0.5000000 -0.0000000 0.1360969), wk = 0.0025253 k( 357) = ( 0.5000000 -0.0000000 0.1237245), wk = 0.0025253 k( 358) = ( 0.5000000 -0.0000000 0.1113520), wk = 0.0025253 k( 359) = ( 0.5000000 -0.0000000 0.0989796), wk = 0.0025253 k( 360) = ( 0.5000000 -0.0000000 0.0866071), wk = 0.0025253 k( 361) = ( 0.5000000 -0.0000000 0.0742347), wk = 0.0025253 k( 362) = ( 0.5000000 -0.0000000 0.0618622), wk = 0.0025253 k( 363) = ( 0.5000000 -0.0000000 0.0494898), wk = 0.0025253 k( 364) = ( 0.5000000 -0.0000000 0.0371173), wk = 0.0025253 k( 365) = ( 0.5000000 -0.0000000 0.0247449), wk = 0.0025253 k( 366) = ( 0.5000000 -0.0000000 0.0123724), wk = 0.0025253 k( 367) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0025253 k( 368) = ( 0.5000000 0.3498417 -0.0000000), wk = 0.0025253 k( 369) = ( 0.5000000 0.3498417 0.0123724), wk = 0.0025253 k( 370) = ( 0.5000000 0.3498417 0.0247449), wk = 0.0025253 k( 371) = ( 0.5000000 0.3498417 0.0371173), wk = 0.0025253 k( 372) = ( 0.5000000 0.3498417 0.0494898), wk = 0.0025253 k( 373) = ( 0.5000000 0.3498417 0.0618622), wk = 0.0025253 k( 374) = ( 0.5000000 0.3498417 0.0742347), wk = 0.0025253 k( 375) = ( 0.5000000 0.3498417 0.0866071), wk = 0.0025253 k( 376) = ( 0.5000000 0.3498417 0.0989796), wk = 0.0025253 k( 377) = ( 0.5000000 0.3498417 0.1113520), wk = 0.0025253 k( 378) = ( 0.5000000 0.3498417 0.1237245), wk = 0.0025253 k( 379) = ( 0.5000000 0.3498417 0.1360969), wk = 0.0025253 k( 380) = ( 0.5000000 0.3498417 0.1484694), wk = 0.0025253 k( 381) = ( 0.5000000 0.3498417 0.1608418), wk = 0.0025253 k( 382) = ( 0.5000000 0.3498417 0.1732143), wk = 0.0025253 k( 383) = ( 0.5000000 0.3498417 0.1855867), wk = 0.0025253 k( 384) = ( 0.5000000 0.3498417 0.1979592), wk = 0.0025253 k( 385) = ( 0.5000000 0.3498417 0.2103316), wk = 0.0025253 k( 386) = ( 0.5000000 0.3498417 0.2227041), wk = 0.0025253 k( 387) = ( 0.5000000 0.3498417 0.2350765), wk = 0.0025253 k( 388) = ( 0.5000000 0.3498417 0.2474490), wk = 0.0025253 k( 389) = ( 0.5000000 0.3498417 0.2598214), wk = 0.0025253 k( 390) = ( 0.5000000 0.3498417 0.2721939), wk = 0.0025253 k( 391) = ( 0.5000000 0.3498417 0.2845663), wk = 0.0025253 k( 392) = ( 0.5000000 0.3498417 0.2969388), wk = 0.0025253 k( 393) = ( 0.5000000 0.3498417 0.3093112), wk = 0.0025253 k( 394) = ( 0.5000000 0.3498417 0.3216837), wk = 0.0025253 k( 395) = ( 0.5000000 0.3498417 0.3340561), wk = 0.0025253 k( 396) = ( 0.5000000 0.3498417 0.3464286), wk = 0.0025253 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025253 k( 2) = ( 0.0125000 -0.0000000 0.0000000), wk = 0.0025253 k( 3) = ( 0.0250000 -0.0000000 0.0000000), wk = 0.0025253 k( 4) = ( 0.0375000 0.0000000 0.0000000), wk = 0.0025253 k( 5) = ( 0.0500000 -0.0000000 0.0000000), wk = 0.0025253 k( 6) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0025253 k( 7) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0025253 k( 8) = ( 0.0875000 0.0000000 -0.0000000), wk = 0.0025253 k( 9) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0025253 k( 10) = ( 0.1125000 0.0000000 0.0000000), wk = 0.0025253 k( 11) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0025253 k( 12) = ( 0.1375000 -0.0000000 0.0000000), wk = 0.0025253 k( 13) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0025253 k( 14) = ( 0.1625000 0.0000000 0.0000000), wk = 0.0025253 k( 15) = ( 0.1750000 0.0000000 -0.0000000), wk = 0.0025253 k( 16) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0025253 k( 17) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0025253 k( 18) = ( 0.2125000 0.0000000 0.0000000), wk = 0.0025253 k( 19) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0025253 k( 20) = ( 0.2375000 0.0000000 0.0000000), wk = 0.0025253 k( 21) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0025253 k( 22) = ( 0.2625000 0.0000000 0.0000000), wk = 0.0025253 k( 23) = ( 0.2750000 -0.0000000 0.0000000), wk = 0.0025253 k( 24) = ( 0.2875000 -0.0000000 0.0000000), wk = 0.0025253 k( 25) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0025253 k( 26) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0025253 k( 27) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0025253 k( 28) = ( 0.3375000 0.0000000 0.0000000), wk = 0.0025253 k( 29) = ( 0.3500000 0.0000000 -0.0000000), wk = 0.0025253 k( 30) = ( 0.3625000 0.0000000 0.0000000), wk = 0.0025253 k( 31) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0025253 k( 32) = ( 0.3875000 0.0000000 0.0000000), wk = 0.0025253 k( 33) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0025253 k( 34) = ( 0.4125000 0.0000000 0.0000000), wk = 0.0025253 k( 35) = ( 0.4250000 0.0000000 0.0000000), wk = 0.0025253 k( 36) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0025253 k( 37) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0025253 k( 38) = ( 0.4625000 0.0000000 0.0000000), wk = 0.0025253 k( 39) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0025253 k( 40) = ( 0.4875000 0.0000000 0.0000000), wk = 0.0025253 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025253 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025253 k( 43) = ( 0.5000000 0.0178571 0.0000000), wk = 0.0025253 k( 44) = ( 0.5000000 0.0357143 0.0000000), wk = 0.0025253 k( 45) = ( 0.5000000 0.0535714 0.0000000), wk = 0.0025253 k( 46) = ( 0.5000000 0.0714286 0.0000000), wk = 0.0025253 k( 47) = ( 0.5000000 0.0892857 -0.0000000), wk = 0.0025253 k( 48) = ( 0.5000000 0.1071429 -0.0000000), wk = 0.0025253 k( 49) = ( 0.5000000 0.1250000 0.0000000), wk = 0.0025253 k( 50) = ( 0.5000000 0.1428571 0.0000000), wk = 0.0025253 k( 51) = ( 0.5000000 0.1607143 0.0000000), wk = 0.0025253 k( 52) = ( 0.5000000 0.1785714 0.0000000), wk = 0.0025253 k( 53) = ( 0.5000000 0.1964286 0.0000000), wk = 0.0025253 k( 54) = ( 0.5000000 0.2142857 0.0000000), wk = 0.0025253 k( 55) = ( 0.5000000 0.2321429 0.0000000), wk = 0.0025253 k( 56) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0025253 k( 57) = ( 0.5000000 0.2678571 -0.0000000), wk = 0.0025253 k( 58) = ( 0.5000000 0.2857143 -0.0000000), wk = 0.0025253 k( 59) = ( 0.5000000 0.3035714 0.0000000), wk = 0.0025253 k( 60) = ( 0.5000000 0.3214286 0.0000000), wk = 0.0025253 k( 61) = ( 0.5000000 0.3392857 -0.0000000), wk = 0.0025253 k( 62) = ( 0.5000000 0.3571429 -0.0000000), wk = 0.0025253 k( 63) = ( 0.5000000 0.3750000 0.0000000), wk = 0.0025253 k( 64) = ( 0.5000000 0.3928571 0.0000000), wk = 0.0025253 k( 65) = ( 0.5000000 0.4107143 0.0000000), wk = 0.0025253 k( 66) = ( 0.5000000 0.4285714 -0.0000000), wk = 0.0025253 k( 67) = ( 0.5000000 0.4464286 0.0000000), wk = 0.0025253 k( 68) = ( 0.5000000 0.4642857 0.0000000), wk = 0.0025253 k( 69) = ( 0.5000000 0.4821429 -0.0000000), wk = 0.0025253 k( 70) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025253 k( 71) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025253 k( 72) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0025253 k( 73) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0025253 k( 74) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0025253 k( 75) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0025253 k( 76) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0025253 k( 77) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0025253 k( 78) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0025253 k( 79) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0025253 k( 80) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0025253 k( 81) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0025253 k( 82) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0025253 k( 83) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0025253 k( 84) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0025253 k( 85) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0025253 k( 86) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0025253 k( 87) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0025253 k( 88) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0025253 k( 89) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0025253 k( 90) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0025253 k( 91) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0025253 k( 92) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0025253 k( 93) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0025253 k( 94) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0025253 k( 95) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0025253 k( 96) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0025253 k( 97) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0025253 k( 98) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0025253 k( 99) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0025253 k( 100) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0025253 k( 101) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0025253 k( 102) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0025253 k( 103) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0025253 k( 104) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0025253 k( 105) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0025253 k( 106) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0025253 k( 107) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0025253 k( 108) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0025253 k( 109) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0025253 k( 110) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0025253 k( 111) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025253 k( 112) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025253 k( 113) = ( 0.0000000 0.4821429 -0.0000000), wk = 0.0025253 k( 114) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0025253 k( 115) = ( 0.0000000 0.4464286 0.0000000), wk = 0.0025253 k( 116) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0025253 k( 117) = ( 0.0000000 0.4107143 -0.0000000), wk = 0.0025253 k( 118) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0025253 k( 119) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0025253 k( 120) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0025253 k( 121) = ( 0.0000000 0.3392857 -0.0000000), wk = 0.0025253 k( 122) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0025253 k( 123) = ( 0.0000000 0.3035714 -0.0000000), wk = 0.0025253 k( 124) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0025253 k( 125) = ( 0.0000000 0.2678571 0.0000000), wk = 0.0025253 k( 126) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0025253 k( 127) = ( 0.0000000 0.2321429 0.0000000), wk = 0.0025253 k( 128) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0025253 k( 129) = ( 0.0000000 0.1964286 0.0000000), wk = 0.0025253 k( 130) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0025253 k( 131) = ( 0.0000000 0.1607143 0.0000000), wk = 0.0025253 k( 132) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0025253 k( 133) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0025253 k( 134) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0025253 k( 135) = ( 0.0000000 0.0892857 -0.0000000), wk = 0.0025253 k( 136) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0025253 k( 137) = ( 0.0000000 0.0535714 0.0000000), wk = 0.0025253 k( 138) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0025253 k( 139) = ( 0.0000000 0.0178571 -0.0000000), wk = 0.0025253 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025253 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025253 k( 142) = ( 0.0000000 0.0000000 0.0178571), wk = 0.0025253 k( 143) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0025253 k( 144) = ( 0.0000000 0.0000000 0.0535714), wk = 0.0025253 k( 145) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0025253 k( 146) = ( 0.0000000 0.0000000 0.0892857), wk = 0.0025253 k( 147) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0025253 k( 148) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0025253 k( 149) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0025253 k( 150) = ( 0.0000000 0.0000000 0.1607143), wk = 0.0025253 k( 151) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0025253 k( 152) = ( 0.0000000 0.0000000 0.1964286), wk = 0.0025253 k( 153) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0025253 k( 154) = ( 0.0000000 0.0000000 0.2321429), wk = 0.0025253 k( 155) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0025253 k( 156) = ( 0.0000000 0.0000000 0.2678571), wk = 0.0025253 k( 157) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0025253 k( 158) = ( 0.0000000 0.0000000 0.3035714), wk = 0.0025253 k( 159) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0025253 k( 160) = ( 0.0000000 0.0000000 0.3392857), wk = 0.0025253 k( 161) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0025253 k( 162) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0025253 k( 163) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0025253 k( 164) = ( 0.0000000 0.0000000 0.4107143), wk = 0.0025253 k( 165) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0025253 k( 166) = ( 0.0000000 0.0000000 0.4464286), wk = 0.0025253 k( 167) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0025253 k( 168) = ( 0.0000000 0.0000000 0.4821429), wk = 0.0025253 k( 169) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025253 k( 170) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025253 k( 171) = ( 0.0125000 -0.0000000 0.5000000), wk = 0.0025253 k( 172) = ( 0.0250000 -0.0000000 0.5000000), wk = 0.0025253 k( 173) = ( 0.0375000 0.0000000 0.5000000), wk = 0.0025253 k( 174) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0025253 k( 175) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0025253 k( 176) = ( 0.0750000 0.0000000 0.5000000), wk = 0.0025253 k( 177) = ( 0.0875000 0.0000000 0.5000000), wk = 0.0025253 k( 178) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0025253 k( 179) = ( 0.1125000 0.0000000 0.5000000), wk = 0.0025253 k( 180) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0025253 k( 181) = ( 0.1375000 -0.0000000 0.5000000), wk = 0.0025253 k( 182) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0025253 k( 183) = ( 0.1625000 0.0000000 0.5000000), wk = 0.0025253 k( 184) = ( 0.1750000 0.0000000 0.5000000), wk = 0.0025253 k( 185) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0025253 k( 186) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0025253 k( 187) = ( 0.2125000 0.0000000 0.5000000), wk = 0.0025253 k( 188) = ( 0.2250000 0.0000000 0.5000000), wk = 0.0025253 k( 189) = ( 0.2375000 0.0000000 0.5000000), wk = 0.0025253 k( 190) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0025253 k( 191) = ( 0.2625000 0.0000000 0.5000000), wk = 0.0025253 k( 192) = ( 0.2750000 -0.0000000 0.5000000), wk = 0.0025253 k( 193) = ( 0.2875000 -0.0000000 0.5000000), wk = 0.0025253 k( 194) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0025253 k( 195) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0025253 k( 196) = ( 0.3250000 0.0000000 0.5000000), wk = 0.0025253 k( 197) = ( 0.3375000 0.0000000 0.5000000), wk = 0.0025253 k( 198) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0025253 k( 199) = ( 0.3625000 0.0000000 0.5000000), wk = 0.0025253 k( 200) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0025253 k( 201) = ( 0.3875000 0.0000000 0.5000000), wk = 0.0025253 k( 202) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0025253 k( 203) = ( 0.4125000 0.0000000 0.5000000), wk = 0.0025253 k( 204) = ( 0.4250000 0.0000000 0.5000000), wk = 0.0025253 k( 205) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0025253 k( 206) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0025253 k( 207) = ( 0.4625000 0.0000000 0.5000000), wk = 0.0025253 k( 208) = ( 0.4750000 0.0000000 0.5000000), wk = 0.0025253 k( 209) = ( 0.4875000 0.0000000 0.5000000), wk = 0.0025253 k( 210) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025253 k( 211) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025253 k( 212) = ( 0.5000000 0.0178571 0.5000000), wk = 0.0025253 k( 213) = ( 0.5000000 0.0357143 0.5000000), wk = 0.0025253 k( 214) = ( 0.5000000 0.0535714 0.5000000), wk = 0.0025253 k( 215) = ( 0.5000000 0.0714286 0.5000000), wk = 0.0025253 k( 216) = ( 0.5000000 0.0892857 0.5000000), wk = 0.0025253 k( 217) = ( 0.5000000 0.1071429 0.5000000), wk = 0.0025253 k( 218) = ( 0.5000000 0.1250000 0.5000000), wk = 0.0025253 k( 219) = ( 0.5000000 0.1428571 0.5000000), wk = 0.0025253 k( 220) = ( 0.5000000 0.1607143 0.5000000), wk = 0.0025253 k( 221) = ( 0.5000000 0.1785714 0.5000000), wk = 0.0025253 k( 222) = ( 0.5000000 0.1964286 0.5000000), wk = 0.0025253 k( 223) = ( 0.5000000 0.2142857 0.5000000), wk = 0.0025253 k( 224) = ( 0.5000000 0.2321429 0.5000000), wk = 0.0025253 k( 225) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0025253 k( 226) = ( 0.5000000 0.2678571 0.5000000), wk = 0.0025253 k( 227) = ( 0.5000000 0.2857143 0.5000000), wk = 0.0025253 k( 228) = ( 0.5000000 0.3035714 0.5000000), wk = 0.0025253 k( 229) = ( 0.5000000 0.3214286 0.5000000), wk = 0.0025253 k( 230) = ( 0.5000000 0.3392857 0.5000000), wk = 0.0025253 k( 231) = ( 0.5000000 0.3571429 0.5000000), wk = 0.0025253 k( 232) = ( 0.5000000 0.3750000 0.5000000), wk = 0.0025253 k( 233) = ( 0.5000000 0.3928571 0.5000000), wk = 0.0025253 k( 234) = ( 0.5000000 0.4107143 0.5000000), wk = 0.0025253 k( 235) = ( 0.5000000 0.4285714 0.5000000), wk = 0.0025253 k( 236) = ( 0.5000000 0.4464286 0.5000000), wk = 0.0025253 k( 237) = ( 0.5000000 0.4642857 0.5000000), wk = 0.0025253 k( 238) = ( 0.5000000 0.4821429 0.5000000), wk = 0.0025253 k( 239) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025253 k( 240) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025253 k( 241) = ( 0.4875000 0.5000000 0.5000000), wk = 0.0025253 k( 242) = ( 0.4750000 0.5000000 0.5000000), wk = 0.0025253 k( 243) = ( 0.4625000 0.5000000 0.5000000), wk = 0.0025253 k( 244) = ( 0.4500000 0.5000000 0.5000000), wk = 0.0025253 k( 245) = ( 0.4375000 0.5000000 0.5000000), wk = 0.0025253 k( 246) = ( 0.4250000 0.5000000 0.5000000), wk = 0.0025253 k( 247) = ( 0.4125000 0.5000000 0.5000000), wk = 0.0025253 k( 248) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0025253 k( 249) = ( 0.3875000 0.5000000 0.5000000), wk = 0.0025253 k( 250) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0025253 k( 251) = ( 0.3625000 0.5000000 0.5000000), wk = 0.0025253 k( 252) = ( 0.3500000 0.5000000 0.5000000), wk = 0.0025253 k( 253) = ( 0.3375000 0.5000000 0.5000000), wk = 0.0025253 k( 254) = ( 0.3250000 0.5000000 0.5000000), wk = 0.0025253 k( 255) = ( 0.3125000 0.5000000 0.5000000), wk = 0.0025253 k( 256) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0025253 k( 257) = ( 0.2875000 0.5000000 0.5000000), wk = 0.0025253 k( 258) = ( 0.2750000 0.5000000 0.5000000), wk = 0.0025253 k( 259) = ( 0.2625000 0.5000000 0.5000000), wk = 0.0025253 k( 260) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0025253 k( 261) = ( 0.2375000 0.5000000 0.5000000), wk = 0.0025253 k( 262) = ( 0.2250000 0.5000000 0.5000000), wk = 0.0025253 k( 263) = ( 0.2125000 0.5000000 0.5000000), wk = 0.0025253 k( 264) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0025253 k( 265) = ( 0.1875000 0.5000000 0.5000000), wk = 0.0025253 k( 266) = ( 0.1750000 0.5000000 0.5000000), wk = 0.0025253 k( 267) = ( 0.1625000 0.5000000 0.5000000), wk = 0.0025253 k( 268) = ( 0.1500000 0.5000000 0.5000000), wk = 0.0025253 k( 269) = ( 0.1375000 0.5000000 0.5000000), wk = 0.0025253 k( 270) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0025253 k( 271) = ( 0.1125000 0.5000000 0.5000000), wk = 0.0025253 k( 272) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0025253 k( 273) = ( 0.0875000 0.5000000 0.5000000), wk = 0.0025253 k( 274) = ( 0.0750000 0.5000000 0.5000000), wk = 0.0025253 k( 275) = ( 0.0625000 0.5000000 0.5000000), wk = 0.0025253 k( 276) = ( 0.0500000 0.5000000 0.5000000), wk = 0.0025253 k( 277) = ( 0.0375000 0.5000000 0.5000000), wk = 0.0025253 k( 278) = ( 0.0250000 0.5000000 0.5000000), wk = 0.0025253 k( 279) = ( 0.0125000 0.5000000 0.5000000), wk = 0.0025253 k( 280) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025253 k( 281) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025253 k( 282) = ( 0.0000000 0.4821429 0.5000000), wk = 0.0025253 k( 283) = ( 0.0000000 0.4642857 0.5000000), wk = 0.0025253 k( 284) = ( 0.0000000 0.4464286 0.5000000), wk = 0.0025253 k( 285) = ( 0.0000000 0.4285714 0.5000000), wk = 0.0025253 k( 286) = ( 0.0000000 0.4107143 0.5000000), wk = 0.0025253 k( 287) = ( 0.0000000 0.3928571 0.5000000), wk = 0.0025253 k( 288) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0025253 k( 289) = ( 0.0000000 0.3571429 0.5000000), wk = 0.0025253 k( 290) = ( 0.0000000 0.3392857 0.5000000), wk = 0.0025253 k( 291) = ( 0.0000000 0.3214286 0.5000000), wk = 0.0025253 k( 292) = ( 0.0000000 0.3035714 0.5000000), wk = 0.0025253 k( 293) = ( 0.0000000 0.2857143 0.5000000), wk = 0.0025253 k( 294) = ( 0.0000000 0.2678571 0.5000000), wk = 0.0025253 k( 295) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0025253 k( 296) = ( 0.0000000 0.2321429 0.5000000), wk = 0.0025253 k( 297) = ( 0.0000000 0.2142857 0.5000000), wk = 0.0025253 k( 298) = ( 0.0000000 0.1964286 0.5000000), wk = 0.0025253 k( 299) = ( 0.0000000 0.1785714 0.5000000), wk = 0.0025253 k( 300) = ( 0.0000000 0.1607143 0.5000000), wk = 0.0025253 k( 301) = ( 0.0000000 0.1428571 0.5000000), wk = 0.0025253 k( 302) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0025253 k( 303) = ( 0.0000000 0.1071429 0.5000000), wk = 0.0025253 k( 304) = ( 0.0000000 0.0892857 0.5000000), wk = 0.0025253 k( 305) = ( 0.0000000 0.0714286 0.5000000), wk = 0.0025253 k( 306) = ( 0.0000000 0.0535714 0.5000000), wk = 0.0025253 k( 307) = ( 0.0000000 0.0357143 0.5000000), wk = 0.0025253 k( 308) = ( 0.0000000 0.0178571 0.5000000), wk = 0.0025253 k( 309) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025253 k( 310) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025253 k( 311) = ( 0.0000000 0.5000000 0.0178571), wk = 0.0025253 k( 312) = ( 0.0000000 0.5000000 0.0357143), wk = 0.0025253 k( 313) = ( 0.0000000 0.5000000 0.0535714), wk = 0.0025253 k( 314) = ( 0.0000000 0.5000000 0.0714286), wk = 0.0025253 k( 315) = ( 0.0000000 0.5000000 0.0892857), wk = 0.0025253 k( 316) = ( 0.0000000 0.5000000 0.1071429), wk = 0.0025253 k( 317) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0025253 k( 318) = ( 0.0000000 0.5000000 0.1428571), wk = 0.0025253 k( 319) = ( 0.0000000 0.5000000 0.1607143), wk = 0.0025253 k( 320) = ( 0.0000000 0.5000000 0.1785714), wk = 0.0025253 k( 321) = ( 0.0000000 0.5000000 0.1964286), wk = 0.0025253 k( 322) = ( 0.0000000 0.5000000 0.2142857), wk = 0.0025253 k( 323) = ( 0.0000000 0.5000000 0.2321429), wk = 0.0025253 k( 324) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0025253 k( 325) = ( 0.0000000 0.5000000 0.2678571), wk = 0.0025253 k( 326) = ( 0.0000000 0.5000000 0.2857143), wk = 0.0025253 k( 327) = ( 0.0000000 0.5000000 0.3035714), wk = 0.0025253 k( 328) = ( 0.0000000 0.5000000 0.3214286), wk = 0.0025253 k( 329) = ( 0.0000000 0.5000000 0.3392857), wk = 0.0025253 k( 330) = ( 0.0000000 0.5000000 0.3571429), wk = 0.0025253 k( 331) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0025253 k( 332) = ( 0.0000000 0.5000000 0.3928571), wk = 0.0025253 k( 333) = ( 0.0000000 0.5000000 0.4107143), wk = 0.0025253 k( 334) = ( 0.0000000 0.5000000 0.4285714), wk = 0.0025253 k( 335) = ( 0.0000000 0.5000000 0.4464286), wk = 0.0025253 k( 336) = ( 0.0000000 0.5000000 0.4642857), wk = 0.0025253 k( 337) = ( 0.0000000 0.5000000 0.4821429), wk = 0.0025253 k( 338) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025253 k( 339) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025253 k( 340) = ( 0.5000000 0.0000000 0.4821429), wk = 0.0025253 k( 341) = ( 0.5000000 0.0000000 0.4642857), wk = 0.0025253 k( 342) = ( 0.5000000 0.0000000 0.4464286), wk = 0.0025253 k( 343) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0025253 k( 344) = ( 0.5000000 0.0000000 0.4107143), wk = 0.0025253 k( 345) = ( 0.5000000 0.0000000 0.3928571), wk = 0.0025253 k( 346) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0025253 k( 347) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0025253 k( 348) = ( 0.5000000 0.0000000 0.3392857), wk = 0.0025253 k( 349) = ( 0.5000000 0.0000000 0.3214286), wk = 0.0025253 k( 350) = ( 0.5000000 0.0000000 0.3035714), wk = 0.0025253 k( 351) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0025253 k( 352) = ( 0.5000000 0.0000000 0.2678571), wk = 0.0025253 k( 353) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0025253 k( 354) = ( 0.5000000 0.0000000 0.2321429), wk = 0.0025253 k( 355) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0025253 k( 356) = ( 0.5000000 0.0000000 0.1964286), wk = 0.0025253 k( 357) = ( 0.5000000 0.0000000 0.1785714), wk = 0.0025253 k( 358) = ( 0.5000000 0.0000000 0.1607143), wk = 0.0025253 k( 359) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0025253 k( 360) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0025253 k( 361) = ( 0.5000000 0.0000000 0.1071429), wk = 0.0025253 k( 362) = ( 0.5000000 0.0000000 0.0892857), wk = 0.0025253 k( 363) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0025253 k( 364) = ( 0.5000000 0.0000000 0.0535714), wk = 0.0025253 k( 365) = ( 0.5000000 0.0000000 0.0357143), wk = 0.0025253 k( 366) = ( 0.5000000 0.0000000 0.0178571), wk = 0.0025253 k( 367) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025253 k( 368) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025253 k( 369) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0025253 k( 370) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0025253 k( 371) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0025253 k( 372) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0025253 k( 373) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0025253 k( 374) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0025253 k( 375) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0025253 k( 376) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0025253 k( 377) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0025253 k( 378) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0025253 k( 379) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0025253 k( 380) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0025253 k( 381) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0025253 k( 382) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0025253 k( 383) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0025253 k( 384) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0025253 k( 385) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0025253 k( 386) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0025253 k( 387) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0025253 k( 388) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0025253 k( 389) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0025253 k( 390) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0025253 k( 391) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0025253 k( 392) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0025253 k( 393) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0025253 k( 394) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0025253 k( 395) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0025253 k( 396) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025253 Dense grid: 87361 G-vectors FFT dimensions: ( 45, 64, 64) Smooth grid: 36889 G-vectors FFT dimensions: ( 36, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 286, 40) NL pseudopotentials 0.27 Mb ( 143, 124) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2426) G-vector shells 0.01 Mb ( 1215) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 286, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./CNCl.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 3.6 secs Computing kpt #: 3 total cpu time spent up to now is 3.9 secs Computing kpt #: 4 total cpu time spent up to now is 4.3 secs Computing kpt #: 5 total cpu time spent up to now is 4.6 secs Computing kpt #: 6 total cpu time spent up to now is 5.0 secs Computing kpt #: 7 total cpu time spent up to now is 5.3 secs Computing kpt #: 8 total cpu time spent up to now is 5.7 secs Computing kpt #: 9 total cpu time spent up to now is 6.1 secs Computing kpt #: 10 total cpu time spent up to now is 6.5 secs Computing kpt #: 11 total cpu time spent up to now is 6.8 secs Computing kpt #: 12 total cpu time spent up to now is 7.1 secs Computing kpt #: 13 total cpu time spent up to now is 7.6 secs Computing kpt #: 14 total cpu time spent up to now is 7.9 secs Computing kpt #: 15 total cpu time spent up to now is 8.3 secs Computing kpt #: 16 total cpu time spent up to now is 8.6 secs Computing kpt #: 17 total cpu time spent up to now is 9.0 secs Computing kpt #: 18 total cpu time spent up to now is 9.3 secs Computing kpt #: 19 total cpu time spent up to now is 9.6 secs Computing kpt #: 20 total cpu time spent up to now is 10.0 secs Computing kpt #: 21 total cpu time spent up to now is 10.3 secs Computing kpt #: 22 total cpu time spent up to now is 10.7 secs Computing kpt #: 23 total cpu time spent up to now is 11.0 secs Computing kpt #: 24 total cpu time spent up to now is 11.3 secs Computing kpt #: 25 total cpu time spent up to now is 11.7 secs Computing kpt #: 26 total cpu time spent up to now is 12.0 secs Computing kpt #: 27 total cpu time spent up to now is 12.3 secs Computing kpt #: 28 total cpu time spent up to now is 12.7 secs Computing kpt #: 29 total cpu time spent up to now is 13.0 secs Computing kpt #: 30 total cpu time spent up to now is 13.3 secs Computing kpt #: 31 total cpu time spent up to now is 13.6 secs Computing kpt #: 32 total cpu time spent up to now is 14.0 secs Computing kpt #: 33 total cpu time spent up to now is 14.3 secs Computing kpt #: 34 total cpu time spent up to now is 14.6 secs Computing kpt #: 35 total cpu time spent up to now is 14.9 secs Computing kpt #: 36 total cpu time spent up to now is 15.2 secs Computing kpt #: 37 total cpu time spent up to now is 15.6 secs Computing kpt #: 38 total cpu time spent up to now is 15.9 secs Computing kpt #: 39 total cpu time spent up to now is 16.2 secs Computing kpt #: 40 total cpu time spent up to now is 16.5 secs Computing kpt #: 41 total cpu time spent up to now is 16.8 secs Computing kpt #: 42 total cpu time spent up to now is 17.1 secs Computing kpt #: 43 total cpu time spent up to now is 17.4 secs Computing kpt #: 44 total cpu time spent up to now is 17.8 secs Computing kpt #: 45 total cpu time spent up to now is 18.1 secs Computing kpt #: 46 total cpu time spent up to now is 18.4 secs Computing kpt #: 47 total cpu time spent up to now is 18.7 secs Computing kpt #: 48 total cpu time spent up to now is 19.0 secs Computing kpt #: 49 total cpu 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Computing kpt #: 65 total cpu time spent up to now is 24.6 secs Computing kpt #: 66 total cpu time spent up to now is 24.9 secs Computing kpt #: 67 total cpu time spent up to now is 25.3 secs Computing kpt #: 68 total cpu time spent up to now is 25.6 secs Computing kpt #: 69 total cpu time spent up to now is 25.9 secs Computing kpt #: 70 total cpu time spent up to now is 26.2 secs Computing kpt #: 71 total cpu time spent up to now is 26.5 secs Computing kpt #: 72 total cpu time spent up to now is 26.8 secs Computing kpt #: 73 total cpu time spent up to now is 27.2 secs Computing kpt #: 74 total cpu time spent up to now is 27.5 secs Computing kpt #: 75 total cpu time spent up to now is 27.8 secs Computing kpt #: 76 total cpu time spent up to now is 28.1 secs Computing kpt #: 77 total cpu time spent up to now is 28.4 secs Computing kpt #: 78 total cpu time spent up to now is 28.8 secs Computing kpt #: 79 total cpu time spent up to now is 29.1 secs Computing kpt #: 80 total cpu time spent up to now is 29.4 secs Computing kpt #: 81 total cpu time spent up to now is 29.7 secs Computing kpt #: 82 total cpu time spent up to now is 30.1 secs Computing kpt #: 83 total cpu time spent up to now is 30.4 secs Computing kpt #: 84 total cpu time spent up to now is 30.7 secs Computing kpt #: 85 total cpu time spent up to now is 31.1 secs Computing kpt #: 86 total cpu time spent up to now is 31.4 secs Computing kpt #: 87 total cpu time spent up to now is 31.7 secs Computing kpt #: 88 total cpu time spent up to now is 32.0 secs Computing kpt #: 89 total cpu time spent up to now is 32.4 secs Computing kpt #: 90 total cpu time spent up to now is 32.7 secs Computing kpt #: 91 total cpu time spent up to now is 33.0 secs Computing kpt #: 92 total cpu time spent up to now is 33.4 secs Computing kpt #: 93 total cpu time spent up to now is 33.7 secs Computing kpt #: 94 total cpu time spent up to now is 34.0 secs Computing kpt #: 95 total cpu time spent up to now is 34.4 secs Computing kpt #: 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Computing kpt #: 127 total cpu time spent up to now is 45.2 secs Computing kpt #: 128 total cpu time spent up to now is 45.5 secs Computing kpt #: 129 total cpu time spent up to now is 45.9 secs Computing kpt #: 130 total cpu time spent up to now is 46.2 secs Computing kpt #: 131 total cpu time spent up to now is 46.6 secs Computing kpt #: 132 total cpu time spent up to now is 46.9 secs Computing kpt #: 133 total cpu time spent up to now is 47.2 secs Computing kpt #: 134 total cpu time spent up to now is 47.6 secs Computing kpt #: 135 total cpu time spent up to now is 47.9 secs Computing kpt #: 136 total cpu time spent up to now is 48.3 secs Computing kpt #: 137 total cpu time spent up to now is 48.6 secs Computing kpt #: 138 total cpu time spent up to now is 49.0 secs Computing kpt #: 139 total cpu time spent up to now is 49.3 secs Computing kpt #: 140 total cpu time spent up to now is 49.7 secs Computing kpt #: 141 total cpu time spent up to now is 50.0 secs Computing kpt #: 142 total cpu time spent up to now is 50.4 secs Computing kpt #: 143 total cpu time spent up to now is 50.7 secs Computing kpt #: 144 total cpu time spent up to now is 51.0 secs Computing kpt #: 145 total cpu time spent up to now is 51.4 secs Computing kpt #: 146 total cpu time spent up to now is 51.7 secs Computing kpt #: 147 total cpu time spent up to now is 52.1 secs Computing kpt #: 148 total cpu time spent up to now is 52.4 secs Computing kpt #: 149 total cpu time spent up to now is 52.8 secs Computing kpt #: 150 total cpu time spent up to now is 53.1 secs Computing kpt #: 151 total cpu time spent up to now is 53.4 secs Computing kpt #: 152 total cpu time spent up to now is 53.8 secs Computing kpt #: 153 total cpu time spent up to now is 54.1 secs Computing kpt #: 154 total cpu time spent up to now is 54.5 secs Computing kpt #: 155 total cpu time spent up to now is 55.0 secs Computing kpt #: 156 total cpu time spent up to now is 55.5 secs Computing kpt #: 157 total cpu time spent up to now is 56.0 secs Computing kpt #: 158 total cpu time spent up to now is 56.4 secs Computing kpt #: 159 total cpu time spent up to now is 56.7 secs Computing kpt #: 160 total cpu time spent up to now is 57.1 secs Computing kpt #: 161 total cpu time spent up to now is 57.4 secs Computing kpt #: 162 total cpu time spent up to now is 57.8 secs Computing kpt #: 163 total cpu time spent up to now is 58.1 secs Computing kpt #: 164 total cpu time spent up to now is 58.5 secs Computing kpt #: 165 total cpu time spent up to now is 58.9 secs Computing kpt #: 166 total cpu time spent up to now is 59.2 secs Computing kpt #: 167 total cpu time spent up to now is 59.6 secs Computing kpt #: 168 total cpu time spent up to now is 59.9 secs Computing kpt #: 169 total cpu time spent up to now is 60.3 secs Computing kpt #: 170 total cpu time spent up to now is 60.7 secs Computing kpt #: 171 total cpu time spent up to now is 61.0 secs Computing kpt #: 172 total cpu time spent up to now is 61.4 secs Computing kpt #: 173 total cpu time spent up to now is 61.7 secs Computing kpt #: 174 total cpu time spent up to now is 62.1 secs Computing kpt #: 175 total cpu time spent up to now is 62.4 secs Computing kpt #: 176 total cpu time spent up to now is 62.8 secs Computing kpt #: 177 total cpu time spent up to now is 63.2 secs Computing kpt #: 178 total cpu time spent up to now is 63.6 secs Computing kpt #: 179 total cpu time spent up to now is 64.0 secs Computing kpt #: 180 total cpu time spent up to now is 64.4 secs Computing kpt #: 181 total cpu time spent up to now is 64.8 secs Computing kpt #: 182 total cpu time spent up to now is 65.2 secs Computing kpt #: 183 total cpu time spent up to now is 65.6 secs Computing kpt #: 184 total cpu time spent up to now is 66.0 secs Computing kpt #: 185 total cpu time spent up to now is 66.3 secs Computing kpt #: 186 total cpu time spent up to now is 66.7 secs Computing kpt #: 187 total cpu time spent up to now is 67.1 secs Computing kpt #: 188 total cpu time spent up to now is 67.4 secs Computing kpt #: 189 total cpu time spent up to now is 67.8 secs Computing kpt #: 190 total cpu time spent up to now is 68.1 secs Computing kpt #: 191 total cpu time spent up to now is 68.5 secs Computing kpt #: 192 total cpu time spent up to now is 68.8 secs Computing kpt #: 193 total cpu time spent up to now is 69.2 secs Computing kpt #: 194 total cpu time spent up to now is 69.5 secs Computing kpt #: 195 total cpu time spent up to now is 69.8 secs Computing kpt #: 196 total cpu time spent up to now is 70.2 secs Computing kpt #: 197 total cpu time spent up to now is 70.5 secs Computing kpt #: 198 total cpu time spent up to now is 70.8 secs Computing kpt #: 199 total cpu time spent up to now is 71.2 secs Computing kpt #: 200 total cpu time spent up to now is 71.5 secs Computing kpt #: 201 total cpu time spent up to now is 71.8 secs Computing kpt #: 202 total cpu time spent up to now is 72.2 secs Computing kpt #: 203 total cpu time spent up to now is 72.6 secs Computing kpt #: 204 total cpu time spent up to now is 72.9 secs Computing kpt #: 205 total cpu time spent up to now is 73.3 secs Computing kpt #: 206 total cpu time spent up to now is 73.6 secs Computing kpt #: 207 total cpu time spent up to now is 73.9 secs Computing kpt #: 208 total cpu time spent up to now is 74.3 secs Computing kpt #: 209 total cpu time spent up to now is 74.6 secs Computing kpt #: 210 total cpu time spent up to now is 74.9 secs Computing kpt #: 211 total cpu time spent up to now is 75.3 secs Computing kpt #: 212 total cpu time spent up to now is 75.6 secs Computing kpt #: 213 total cpu time spent up to now is 75.9 secs Computing kpt #: 214 total cpu time spent up to now is 76.2 secs Computing kpt #: 215 total cpu time spent up to now is 76.6 secs Computing kpt #: 216 total cpu time spent up to now is 76.9 secs Computing kpt #: 217 total cpu time spent up to now is 77.2 secs Computing kpt #: 218 total cpu time spent up to now is 77.6 secs Computing kpt #: 219 total cpu time spent up to now is 78.0 secs Computing kpt #: 220 total cpu time spent up to now is 78.3 secs Computing kpt #: 221 total cpu time spent up to now is 78.6 secs Computing kpt #: 222 total cpu time spent up to now is 79.0 secs Computing kpt #: 223 total cpu time spent up to now is 79.3 secs Computing kpt #: 224 total cpu time spent up to now is 79.6 secs Computing kpt #: 225 total cpu time spent up to now is 80.0 secs Computing kpt #: 226 total cpu time spent up to now is 80.3 secs Computing kpt #: 227 total cpu time spent up to now is 80.6 secs Computing kpt #: 228 total cpu time spent up to now is 81.0 secs Computing kpt #: 229 total cpu time spent up to now is 81.3 secs Computing kpt #: 230 total cpu time spent up to now is 81.7 secs Computing kpt #: 231 total cpu time spent up to now is 82.0 secs Computing kpt #: 232 total cpu time spent up to now is 82.4 secs Computing kpt #: 233 total cpu time spent up to now is 82.7 secs Computing kpt #: 234 total cpu time spent up to now is 83.0 secs Computing kpt #: 235 total cpu time spent up to now is 83.3 secs Computing kpt #: 236 total cpu time spent up to now is 83.6 secs Computing kpt #: 237 total cpu time spent up to now is 84.0 secs Computing kpt #: 238 total cpu time spent up to now is 84.3 secs Computing kpt #: 239 total cpu time spent up to now is 84.6 secs Computing kpt #: 240 total cpu time spent up to now is 84.9 secs Computing kpt #: 241 total cpu time spent up to now is 85.2 secs Computing kpt #: 242 total cpu time spent up to now is 85.5 secs Computing kpt #: 243 total cpu time spent up to now is 85.8 secs Computing kpt #: 244 total cpu time spent up to now is 86.2 secs Computing kpt #: 245 total cpu time spent up to now is 86.5 secs Computing kpt #: 246 total cpu time spent up to now is 86.9 secs Computing kpt #: 247 total cpu time spent up to now is 87.2 secs Computing kpt #: 248 total cpu time spent up to now is 87.5 secs Computing kpt #: 249 total cpu time spent up to now is 87.9 secs Computing kpt #: 250 total cpu time spent up to now is 88.2 secs Computing kpt #: 251 total cpu time spent up to now is 88.6 secs Computing kpt #: 252 total cpu time spent up to now is 88.9 secs Computing kpt #: 253 total cpu time spent up to now is 89.3 secs Computing kpt #: 254 total cpu time spent up to now is 89.6 secs Computing kpt #: 255 total cpu time spent up to now is 90.0 secs Computing kpt #: 256 total cpu time spent up to now is 90.3 secs Computing kpt #: 257 total cpu time spent up to now is 90.7 secs Computing kpt #: 258 total cpu time spent up to now is 91.0 secs Computing kpt #: 259 total cpu time spent up to now is 91.3 secs Computing kpt #: 260 total cpu time spent up to now is 91.7 secs Computing kpt #: 261 total cpu time spent up to now is 92.0 secs Computing kpt #: 262 total cpu time spent up to now is 92.4 secs Computing kpt #: 263 total cpu time spent up to now is 92.7 secs Computing kpt #: 264 total cpu time spent up to now is 93.1 secs Computing kpt #: 265 total cpu time spent up to now is 93.4 secs Computing kpt #: 266 total cpu time spent up to now is 93.7 secs Computing kpt #: 267 total cpu time spent up to now is 94.1 secs Computing kpt #: 268 total cpu time spent up to now is 94.4 secs Computing kpt #: 269 total cpu time spent up to now is 94.8 secs Computing kpt #: 270 total cpu time spent up to now is 95.1 secs Computing kpt #: 271 total cpu time spent up to now is 95.4 secs Computing kpt #: 272 total cpu time spent up to now is 95.8 secs Computing kpt #: 273 total cpu time spent up to now is 96.1 secs Computing kpt #: 274 total cpu time spent up to now is 96.5 secs Computing kpt #: 275 total cpu time spent up to now is 96.8 secs Computing kpt #: 276 total cpu time spent up to now is 97.1 secs Computing kpt #: 277 total cpu time spent up to now is 97.5 secs Computing kpt #: 278 total cpu time spent up to now is 97.8 secs Computing kpt #: 279 total cpu time spent up to now is 98.1 secs Computing kpt #: 280 total cpu time spent up to now is 98.5 secs Computing kpt #: 281 total cpu time spent up to now is 98.8 secs Computing kpt #: 282 total cpu time spent up to now is 99.2 secs Computing kpt #: 283 total cpu time spent up to now is 99.5 secs Computing kpt #: 284 total cpu time spent up to now is 99.9 secs Computing kpt #: 285 total cpu time spent up to now is 100.2 secs Computing kpt #: 286 total cpu time spent up to now is 100.5 secs Computing kpt #: 287 total cpu time spent up to now is 100.9 secs Computing kpt #: 288 total cpu time spent up to now is 101.2 secs Computing kpt #: 289 total cpu time spent up to now is 101.6 secs Computing kpt #: 290 total cpu time spent up to now is 101.9 secs Computing kpt #: 291 total cpu time spent up to now is 102.3 secs Computing kpt #: 292 total cpu time spent up to now is 102.6 secs Computing kpt #: 293 total cpu time spent up to now is 103.0 secs Computing kpt #: 294 total cpu time spent up to now is 103.4 secs Computing kpt #: 295 total cpu time spent up to now is 103.8 secs Computing kpt #: 296 total cpu time spent up to now is 104.1 secs Computing kpt #: 297 total cpu time spent up to now is 104.5 secs Computing kpt #: 298 total cpu time spent up to now is 104.9 secs Computing kpt #: 299 total cpu time spent up to now is 105.3 secs Computing kpt #: 300 total cpu time spent up to now is 105.6 secs Computing kpt #: 301 total cpu time spent up to now is 106.0 secs Computing kpt #: 302 total cpu time spent up to now is 106.3 secs Computing kpt #: 303 total cpu time spent up to now is 106.7 secs Computing kpt #: 304 total cpu time spent up to now is 107.0 secs Computing kpt #: 305 total cpu time spent up to now is 107.4 secs Computing kpt #: 306 total cpu time spent up to now is 107.8 secs Computing kpt #: 307 total cpu time spent up to now is 108.1 secs Computing kpt #: 308 total cpu time spent up to now is 108.5 secs Computing kpt #: 309 total cpu time spent up to now is 108.9 secs Computing kpt #: 310 total cpu time spent up to now is 109.2 secs Computing kpt #: 311 total cpu time spent up to now is 109.6 secs Computing kpt #: 312 total cpu time spent up to now is 109.9 secs Computing kpt #: 313 total cpu time spent up to now is 110.2 secs Computing kpt #: 314 total cpu time spent up to now is 110.6 secs Computing kpt #: 315 total cpu time spent up to now is 110.9 secs Computing kpt #: 316 total cpu time spent up to now is 111.2 secs Computing kpt #: 317 total cpu time spent up to now is 111.6 secs Computing kpt #: 318 total cpu time spent up to now is 111.9 secs Computing kpt #: 319 total cpu time spent up to now is 112.2 secs Computing kpt #: 320 total cpu time spent up to now is 112.6 secs Computing kpt #: 321 total cpu time spent up to now is 113.0 secs Computing kpt #: 322 total cpu time spent up to now is 113.3 secs Computing kpt #: 323 total cpu time spent up to now is 113.6 secs Computing kpt #: 324 total cpu time spent up to now is 113.9 secs Computing kpt #: 325 total cpu time spent up to now is 114.3 secs Computing kpt #: 326 total cpu time spent up to now is 114.6 secs Computing kpt #: 327 total cpu time spent up to now is 114.9 secs Computing kpt #: 328 total cpu time spent up to now is 115.3 secs Computing kpt #: 329 total cpu time spent up to now is 115.6 secs Computing kpt #: 330 total cpu time spent up to now is 115.9 secs Computing kpt #: 331 total cpu time spent up to now is 116.3 secs Computing kpt #: 332 total cpu time spent up to now is 116.6 secs Computing kpt #: 333 total cpu time spent up to now is 116.9 secs Computing kpt #: 334 total cpu time spent up to now is 117.3 secs Computing kpt #: 335 total cpu time spent up to now is 117.6 secs Computing kpt #: 336 total cpu time spent up to now is 118.0 secs Computing kpt #: 337 total cpu time spent up to now is 118.3 secs Computing kpt #: 338 total cpu time spent up to now is 118.6 secs Computing kpt #: 339 total cpu time spent up to now is 119.0 secs Computing kpt #: 340 total cpu time spent up to now is 119.3 secs Computing kpt #: 341 total cpu time spent up to now is 119.6 secs Computing kpt #: 342 total cpu time spent up to now is 119.9 secs Computing kpt #: 343 total cpu time spent up to now is 120.3 secs Computing kpt #: 344 total cpu time spent up to now is 120.6 secs Computing kpt #: 345 total cpu time spent up to now is 120.9 secs Computing kpt #: 346 total cpu time spent up to now is 121.3 secs Computing kpt #: 347 total cpu time spent up to now is 121.6 secs Computing kpt #: 348 total cpu time spent up to now is 121.9 secs Computing kpt #: 349 total cpu time spent up to now is 122.2 secs Computing kpt #: 350 total cpu time spent up to now is 122.6 secs Computing kpt #: 351 total cpu time spent up to now is 122.9 secs Computing kpt #: 352 total cpu time spent up to now is 123.2 secs Computing kpt #: 353 total cpu time spent up to now is 123.5 secs Computing kpt #: 354 total cpu time spent up to now is 123.8 secs Computing kpt #: 355 total cpu time spent up to now is 124.1 secs Computing kpt #: 356 total cpu time spent up to now is 124.5 secs Computing kpt #: 357 total cpu time spent up to now is 124.8 secs Computing kpt #: 358 total cpu time spent up to now is 125.1 secs Computing kpt #: 359 total cpu time spent up to now is 125.4 secs Computing kpt #: 360 total cpu time spent up to now is 125.7 secs Computing kpt #: 361 total cpu time spent up to now is 126.0 secs Computing kpt #: 362 total cpu time spent up to now is 126.3 secs Computing kpt #: 363 total cpu time spent up to now is 126.6 secs Computing kpt #: 364 total cpu time spent up to now is 127.0 secs Computing kpt #: 365 total cpu time spent up to now is 127.3 secs Computing kpt #: 366 total cpu time spent up to now is 127.6 secs Computing kpt #: 367 total cpu time spent up to now is 127.9 secs Computing kpt #: 368 total cpu time spent up to now is 128.2 secs Computing kpt #: 369 total cpu time spent up to now is 128.5 secs Computing kpt #: 370 total cpu time spent up to now is 128.8 secs Computing kpt #: 371 total cpu time spent up to now is 129.1 secs Computing kpt #: 372 total cpu time spent up to now is 129.4 secs Computing kpt #: 373 total cpu time spent up to now is 129.8 secs Computing kpt #: 374 total cpu time spent up to now is 130.1 secs Computing kpt #: 375 total cpu time spent up to now is 130.4 secs Computing kpt #: 376 total cpu time spent up to now is 130.7 secs Computing kpt #: 377 total cpu time spent up to now is 131.0 secs Computing kpt #: 378 total cpu time spent up to now is 131.3 secs Computing kpt #: 379 total cpu time spent up to now is 131.6 secs Computing kpt #: 380 total cpu time spent up to now is 131.9 secs Computing kpt #: 381 total cpu time spent up to now is 132.2 secs Computing kpt #: 382 total cpu time spent up to now is 132.5 secs Computing kpt #: 383 total cpu time spent up to now is 132.8 secs Computing kpt #: 384 total cpu time spent up to now is 133.1 secs Computing kpt #: 385 total cpu time spent up to now is 133.4 secs Computing kpt #: 386 total cpu time spent up to now is 133.8 secs Computing kpt #: 387 total cpu time spent up to now is 134.1 secs Computing kpt #: 388 total cpu time spent up to now is 134.4 secs Computing kpt #: 389 total cpu time spent up to now is 134.7 secs Computing kpt #: 390 total cpu time spent up to now is 135.0 secs Computing kpt #: 391 total cpu time spent up to now is 135.3 secs Computing kpt #: 392 total cpu time spent up to now is 135.6 secs Computing kpt #: 393 total cpu time spent up to now is 135.9 secs Computing kpt #: 394 total cpu time spent up to now is 136.2 secs Computing kpt #: 395 total cpu time spent up to now is 136.5 secs Computing kpt #: 396 total cpu time spent up to now is 136.8 secs ethr = 3.13E-08, avg # of iterations = 17.3 total cpu time spent up to now is 136.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4601 PWs) bands (ev): -18.1144 -18.1144 -17.9247 -17.9247 -16.2809 -16.2809 -16.2532 -16.2532 -8.3010 -8.3010 -8.0418 -8.0418 -5.1255 -5.1255 -4.4989 -4.4989 -4.1046 -4.1046 -4.0265 -4.0265 -2.9259 -2.9259 -2.8428 -2.8428 -1.7712 -1.7712 -1.4023 -1.4023 -1.4004 -1.4004 -1.2691 -1.2691 4.7993 4.7993 5.1770 5.1770 5.3346 5.3346 5.5511 5.5511 k = 0.0125-0.0000-0.0000 ( 4609 PWs) bands (ev): -18.1143 -18.1143 -17.9247 -17.9247 -16.2808 -16.2808 -16.2532 -16.2532 -8.3008 -8.3008 -8.0418 -8.0418 -5.1250 -5.1250 -4.4997 -4.4997 -4.1057 -4.1057 -4.0269 -4.0269 -2.9258 -2.9258 -2.8426 -2.8426 -1.7709 -1.7709 -1.4024 -1.4024 -1.4011 -1.4011 -1.2698 -1.2698 4.8009 4.8009 5.1768 5.1768 5.3343 5.3343 5.5500 5.5500 k = 0.0250-0.0000-0.0000 ( 4605 PWs) bands (ev): -18.1139 -18.1139 -17.9247 -17.9247 -16.2807 -16.2807 -16.2531 -16.2531 -8.3003 -8.3003 -8.0418 -8.0418 -5.1236 -5.1236 -4.5020 -4.5020 -4.1091 -4.1091 -4.0282 -4.0282 -2.9254 -2.9254 -2.8421 -2.8421 -1.7703 -1.7703 -1.4030 -1.4030 -1.4027 -1.4027 -1.2720 -1.2720 4.8055 4.8055 5.1764 5.1764 5.3334 5.3334 5.5465 5.5465 k = 0.0375-0.0000-0.0000 ( 4607 PWs) bands (ev): -18.1132 -18.1132 -17.9248 -17.9248 -16.2804 -16.2804 -16.2530 -16.2530 -8.2994 -8.2994 -8.0418 -8.0418 -5.1212 -5.1212 -4.5059 -4.5059 -4.1146 -4.1146 -4.0303 -4.0303 -2.9247 -2.9247 -2.8411 -2.8411 -1.7691 -1.7691 -1.4061 -1.4061 -1.4032 -1.4032 -1.2757 -1.2757 4.8131 4.8131 5.1757 5.1757 5.3319 5.3319 5.5406 5.5406 k = 0.0500-0.0000-0.0000 ( 4611 PWs) bands (ev): -18.1123 -18.1123 -17.9248 -17.9248 -16.2801 -16.2801 -16.2528 -16.2528 -8.2982 -8.2982 -8.0419 -8.0419 -5.1179 -5.1179 -4.5113 -4.5113 -4.1225 -4.1225 -4.0331 -4.0331 -2.9238 -2.9238 -2.8398 -2.8398 -1.7676 -1.7676 -1.4105 -1.4105 -1.4039 -1.4039 -1.2807 -1.2807 4.8236 4.8236 5.1747 5.1747 5.3299 5.3299 5.5320 5.5320 k = 0.0625-0.0000-0.0000 ( 4609 PWs) bands (ev): -18.1110 -18.1110 -17.9248 -17.9248 -16.2797 -16.2797 -16.2526 -16.2526 -8.2966 -8.2966 -8.0419 -8.0419 -5.1137 -5.1137 -4.5181 -4.5181 -4.1325 -4.1325 -4.0366 -4.0366 -2.9226 -2.9226 -2.8382 -2.8382 -1.7655 -1.7655 -1.4160 -1.4160 -1.4048 -1.4048 -1.2872 -1.2872 4.8367 4.8367 5.1734 5.1734 5.3273 5.3273 5.5208 5.5208 k = 0.0750-0.0000-0.0000 ( 4609 PWs) bands (ev): -18.1095 -18.1095 -17.9249 -17.9249 -16.2792 -16.2792 -16.2524 -16.2524 -8.2947 -8.2947 -8.0419 -8.0419 -5.1085 -5.1085 -4.5263 -4.5263 -4.1448 -4.1448 -4.0408 -4.0408 -2.9212 -2.9212 -2.8362 -2.8362 -1.7631 -1.7631 -1.4227 -1.4227 -1.4059 -1.4059 -1.2949 -1.2949 4.8522 4.8522 5.1719 5.1719 5.3241 5.3241 5.5069 5.5069 k = 0.0875-0.0000-0.0000 ( 4611 PWs) bands (ev): -18.1078 -18.1078 -17.9250 -17.9250 -16.2786 -16.2786 -16.2521 -16.2521 -8.2925 -8.2925 -8.0420 -8.0420 -5.1024 -5.1024 -4.5359 -4.5359 -4.1591 -4.1591 -4.0456 -4.0456 -2.9195 -2.9195 -2.8340 -2.8340 -1.7602 -1.7602 -1.4305 -1.4305 -1.4073 -1.4073 -1.3039 -1.3039 4.8696 4.8696 5.1701 5.1701 5.3204 5.3204 5.4898 5.4898 k = 0.1000-0.0000-0.0000 ( 4611 PWs) bands (ev): -18.1058 -18.1058 -17.9251 -17.9251 -16.2780 -16.2780 -16.2517 -16.2517 -8.2900 -8.2900 -8.0421 -8.0421 -5.0954 -5.0954 -4.5467 -4.5467 -4.1755 -4.1755 -4.0510 -4.0510 -2.9175 -2.9175 -2.8315 -2.8315 -1.7569 -1.7569 -1.4392 -1.4392 -1.4089 -1.4089 -1.3140 -1.3140 4.8887 4.8887 5.1680 5.1680 5.3161 5.3161 5.4694 5.4694 k = 0.1125-0.0000-0.0000 ( 4608 PWs) bands (ev): -18.1036 -18.1036 -17.9252 -17.9252 -16.2772 -16.2772 -16.2514 -16.2514 -8.2871 -8.2871 -8.0423 -8.0423 -5.0876 -5.0876 -4.5586 -4.5586 -4.1937 -4.1937 -4.0570 -4.0570 -2.9154 -2.9154 -2.8288 -2.8288 -1.7533 -1.7533 -1.4490 -1.4490 -1.4108 -1.4108 -1.3252 -1.3252 4.9087 4.9087 5.1657 5.1657 5.3114 5.3114 5.4456 5.4456 k = 0.1250-0.0000-0.0000 ( 4606 PWs) bands (ev): -18.1011 -18.1011 -17.9253 -17.9253 -16.2764 -16.2764 -16.2510 -16.2510 -8.2839 -8.2839 -8.0424 -8.0424 -5.0788 -5.0788 -4.5717 -4.5717 -4.2137 -4.2137 -4.0635 -4.0635 -2.9129 -2.9129 -2.8260 -2.8260 -1.7492 -1.7492 -1.4596 -1.4596 -1.4131 -1.4131 -1.3372 -1.3372 4.9290 4.9290 5.1632 5.1632 5.3061 5.3061 5.4192 5.4192 k = 0.1375-0.0000-0.0000 ( 4620 PWs) bands (ev): -18.0984 -18.0984 -17.9256 -17.9256 -16.2755 -16.2755 -16.2505 -16.2505 -8.2804 -8.2804 -8.0427 -8.0427 -5.0692 -5.0692 -4.5856 -4.5856 -4.2353 -4.2353 -4.0707 -4.0707 -2.9103 -2.9103 -2.8230 -2.8230 -1.7448 -1.7448 -1.4710 -1.4710 -1.4159 -1.4159 -1.3500 -1.3500 4.9486 4.9486 5.1605 5.1605 5.3004 5.3004 5.3906 5.3906 k = 0.1500-0.0000-0.0000 ( 4612 PWs) bands (ev): -18.0954 -18.0954 -17.9258 -17.9258 -16.2745 -16.2745 -16.2501 -16.2501 -8.2767 -8.2767 -8.0430 -8.0430 -5.0587 -5.0587 -4.6004 -4.6004 -4.2583 -4.2583 -4.0784 -4.0784 -2.9074 -2.9074 -2.8198 -2.8198 -1.7400 -1.7400 -1.4831 -1.4831 -1.4194 -1.4194 -1.3631 -1.3631 4.9665 4.9665 5.1575 5.1575 5.2942 5.2942 5.3602 5.3602 k = 0.1625-0.0000-0.0000 ( 4602 PWs) bands (ev): -18.0923 -18.0923 -17.9261 -17.9261 -16.2735 -16.2735 -16.2496 -16.2496 -8.2726 -8.2726 -8.0433 -8.0433 -5.0474 -5.0474 -4.6159 -4.6159 -4.2826 -4.2826 -4.0868 -4.0868 -2.9044 -2.9044 -2.8166 -2.8166 -1.7349 -1.7349 -1.4958 -1.4958 -1.4240 -1.4240 -1.3761 -1.3761 4.9814 4.9814 5.1544 5.1544 5.2874 5.2874 5.3283 5.3283 k = 0.1750-0.0000-0.0000 ( 4612 PWs) bands (ev): -18.0890 -18.0890 -17.9264 -17.9264 -16.2725 -16.2725 -16.2491 -16.2491 -8.2683 -8.2683 -8.0438 -8.0438 -5.0353 -5.0353 -4.6319 -4.6319 -4.3080 -4.3080 -4.0958 -4.0958 -2.9011 -2.9011 -2.8134 -2.8134 -1.7295 -1.7295 -1.5090 -1.5090 -1.4304 -1.4304 -1.3882 -1.3882 4.9919 4.9919 5.1511 5.1511 5.2797 5.2797 5.2959 5.2959 k = 0.1875-0.0000-0.0000 ( 4608 PWs) bands (ev): -18.0854 -18.0854 -17.9268 -17.9268 -16.2713 -16.2713 -16.2486 -16.2486 -8.2637 -8.2637 -8.0443 -8.0443 -5.0224 -5.0224 -4.6484 -4.6484 -4.3344 -4.3344 -4.1054 -4.1054 -2.8977 -2.8977 -2.8102 -2.8102 -1.7238 -1.7238 -1.5225 -1.5225 -1.4394 -1.4394 -1.3985 -1.3985 4.9970 4.9970 5.1477 5.1477 5.2589 5.2589 5.2751 5.2751 k = 0.2000-0.0000-0.0000 ( 4618 PWs) bands (ev): -18.0817 -18.0817 -17.9273 -17.9273 -16.2702 -16.2702 -16.2481 -16.2481 -8.2589 -8.2589 -8.0450 -8.0450 -5.0088 -5.0088 -4.6653 -4.6653 -4.3614 -4.3614 -4.1156 -4.1156 -2.8940 -2.8940 -2.8070 -2.8070 -1.7179 -1.7179 -1.5364 -1.5364 -1.4514 -1.4514 -1.4066 -1.4066 4.9959 4.9959 5.1441 5.1441 5.2247 5.2247 5.2667 5.2667 k = 0.2125-0.0000-0.0000 ( 4610 PWs) bands (ev): -18.0779 -18.0779 -17.9279 -17.9279 -16.2690 -16.2690 -16.2475 -16.2475 -8.2539 -8.2539 -8.0458 -8.0458 -4.9945 -4.9945 -4.6823 -4.6823 -4.3891 -4.3891 -4.1264 -4.1264 -2.8903 -2.8903 -2.8038 -2.8038 -1.7118 -1.7118 -1.5505 -1.5505 -1.4657 -1.4657 -1.4128 -1.4128 4.9889 4.9889 5.1405 5.1405 5.1894 5.1894 5.2586 5.2586 k = 0.2250-0.0000-0.0000 ( 4614 PWs) bands (ev): -18.0738 -18.0738 -17.9285 -17.9285 -16.2677 -16.2677 -16.2470 -16.2470 -8.2487 -8.2487 -8.0466 -8.0466 -4.9794 -4.9794 -4.6994 -4.6994 -4.4172 -4.4172 -4.1379 -4.1379 -2.8863 -2.8863 -2.8007 -2.8007 -1.7055 -1.7055 -1.5645 -1.5645 -1.4817 -1.4817 -1.4178 -1.4178 4.9766 4.9766 5.1366 5.1366 5.1538 5.1538 5.2505 5.2505 k = 0.2375-0.0000-0.0000 ( 4622 PWs) bands (ev): -18.0697 -18.0697 -17.9292 -17.9292 -16.2665 -16.2665 -16.2465 -16.2465 -8.2432 -8.2432 -8.0477 -8.0477 -4.9638 -4.9638 -4.7164 -4.7164 -4.4455 -4.4455 -4.1500 -4.1500 -2.8822 -2.8822 -2.7978 -2.7978 -1.6993 -1.6993 -1.5785 -1.5785 -1.4987 -1.4987 -1.4222 -1.4222 4.9600 4.9600 5.1177 5.1177 5.1331 5.1331 5.2421 5.2421 k = 0.2500-0.0000-0.0000 ( 4626 PWs) bands (ev): -18.0654 -18.0654 -17.9301 -17.9301 -16.2652 -16.2652 -16.2460 -16.2460 -8.2376 -8.2376 -8.0488 -8.0488 -4.9475 -4.9475 -4.7331 -4.7331 -4.4740 -4.4740 -4.1627 -4.1627 -2.8780 -2.8780 -2.7950 -2.7950 -1.6931 -1.6931 -1.5921 -1.5921 -1.5162 -1.5162 -1.4263 -1.4263 4.9403 4.9403 5.0822 5.0822 5.1291 5.1291 5.2337 5.2337 k = 0.2625-0.0000-0.0000 ( 4634 PWs) bands (ev): -18.0610 -18.0610 -17.9310 -17.9310 -16.2639 -16.2639 -16.2455 -16.2455 -8.2318 -8.2318 -8.0502 -8.0502 -4.9307 -4.9307 -4.7494 -4.7494 -4.5024 -4.5024 -4.1761 -4.1761 -2.8737 -2.8737 -2.7923 -2.7923 -1.6872 -1.6872 -1.6050 -1.6050 -1.5340 -1.5340 -1.4304 -1.4304 4.9184 4.9184 5.0470 5.0470 5.1252 5.1252 5.2251 5.2251 k = 0.2750-0.0000-0.0000 ( 4634 PWs) bands (ev): -18.0565 -18.0565 -17.9321 -17.9321 -16.2626 -16.2626 -16.2450 -16.2450 -8.2259 -8.2259 -8.0517 -8.0517 -4.9135 -4.9135 -4.7651 -4.7651 -4.5306 -4.5306 -4.1901 -4.1901 -2.8693 -2.8693 -2.7898 -2.7898 -1.6821 -1.6821 -1.6168 -1.6168 -1.5519 -1.5519 -1.4344 -1.4344 4.8951 4.8951 5.0123 5.0123 5.1214 5.1214 5.2165 5.2165 k = 0.2875-0.0000-0.0000 ( 4638 PWs) bands (ev): -18.0520 -18.0520 -17.9333 -17.9333 -16.2613 -16.2613 -16.2445 -16.2445 -8.2198 -8.2198 -8.0534 -8.0534 -4.8961 -4.8961 -4.7799 -4.7799 -4.5584 -4.5584 -4.2047 -4.2047 -2.8647 -2.8647 -2.7875 -2.7875 -1.6787 -1.6787 -1.6264 -1.6264 -1.5696 -1.5696 -1.4384 -1.4384 4.8712 4.8712 4.9784 4.9784 5.1176 5.1176 5.2078 5.2078 k = 0.3000-0.0000-0.0000 ( 4638 PWs) bands (ev): -18.0474 -18.0474 -17.9346 -17.9346 -16.2599 -16.2599 -16.2441 -16.2441 -8.2136 -8.2136 -8.0552 -8.0552 -4.8788 -4.8788 -4.7934 -4.7934 -4.5859 -4.5859 -4.2199 -4.2199 -2.8601 -2.8601 -2.7855 -2.7855 -1.6786 -1.6786 -1.6323 -1.6323 -1.5871 -1.5871 -1.4425 -1.4425 4.8471 4.8471 4.9453 4.9453 5.1139 5.1139 5.1992 5.1992 k = 0.3125-0.0000-0.0000 ( 4634 PWs) bands (ev): -18.0427 -18.0427 -17.9360 -17.9360 -16.2587 -16.2587 -16.2437 -16.2437 -8.2074 -8.2074 -8.0573 -8.0573 -4.8627 -4.8627 -4.8044 -4.8044 -4.6127 -4.6127 -4.2357 -4.2357 -2.8555 -2.8555 -2.7836 -2.7836 -1.6828 -1.6828 -1.6332 -1.6332 -1.6043 -1.6043 -1.4467 -1.4467 4.8232 4.8232 4.9134 4.9134 5.1104 5.1104 5.1907 5.1907 k = 0.3250-0.0000-0.0000 ( 4628 PWs) bands (ev): -18.0380 -18.0380 -17.9376 -17.9376 -16.2574 -16.2574 -16.2433 -16.2433 -8.2010 -8.2010 -8.0596 -8.0596 -4.8515 -4.8515 -4.8092 -4.8092 -4.6388 -4.6388 -4.2521 -4.2521 -2.8508 -2.8508 -2.7821 -2.7821 -1.6903 -1.6903 -1.6302 -1.6302 -1.6209 -1.6209 -1.4511 -1.4511 4.7999 4.7999 4.8826 4.8826 5.1071 5.1071 5.1822 5.1822 k = 0.3375-0.0000-0.0000 ( 4618 PWs) bands (ev): -18.0332 -18.0332 -17.9393 -17.9393 -16.2561 -16.2561 -16.2430 -16.2430 -8.1946 -8.1946 -8.0621 -8.0621 -4.8507 -4.8507 -4.8022 -4.8022 -4.6641 -4.6641 -4.2690 -4.2690 -2.8461 -2.8461 -2.7808 -2.7808 -1.6993 -1.6993 -1.6371 -1.6371 -1.6249 -1.6249 -1.4556 -1.4556 4.7776 4.7776 4.8533 4.8533 5.1040 5.1040 5.1739 5.1739 k = 0.3500-0.0000-0.0000 ( 4622 PWs) bands (ev): -18.0285 -18.0285 -17.9411 -17.9411 -16.2549 -16.2549 -16.2427 -16.2427 -8.1882 -8.1882 -8.0648 -8.0648 -4.8571 -4.8571 -4.7866 -4.7866 -4.6885 -4.6885 -4.2865 -4.2865 -2.8414 -2.8414 -2.7798 -2.7798 -1.7088 -1.7088 -1.6525 -1.6525 -1.6185 -1.6185 -1.4603 -1.4603 4.7563 4.7563 4.8253 4.8253 5.1011 5.1011 5.1659 5.1659 k = 0.3625-0.0000-0.0000 ( 4618 PWs) bands (ev): -18.0237 -18.0237 -17.9432 -17.9432 -16.2537 -16.2537 -16.2425 -16.2425 -8.1817 -8.1817 -8.0677 -8.0677 -4.8652 -4.8652 -4.7677 -4.7677 -4.7118 -4.7118 -4.3045 -4.3045 -2.8367 -2.8367 -2.7791 -2.7791 -1.7180 -1.7180 -1.6672 -1.6672 -1.6115 -1.6115 -1.4651 -1.4651 4.7364 4.7364 4.7990 4.7990 5.0985 5.0985 5.1581 5.1581 k = 0.3750-0.0000-0.0000 ( 4610 PWs) bands (ev): -18.0190 -18.0190 -17.9453 -17.9453 -16.2525 -16.2525 -16.2423 -16.2423 -8.1753 -8.1753 -8.0709 -8.0709 -4.8731 -4.8731 -4.7477 -4.7477 -4.7340 -4.7340 -4.3230 -4.3230 -2.8321 -2.8321 -2.7787 -2.7787 -1.7268 -1.7268 -1.6810 -1.6810 -1.6042 -1.6042 -1.4701 -1.4701 4.7179 4.7179 4.7744 4.7744 5.0963 5.0963 5.1505 5.1505 k = 0.3875-0.0000-0.0000 ( 4618 PWs) bands (ev): -18.0143 -18.0143 -17.9477 -17.9477 -16.2514 -16.2514 -16.2422 -16.2422 -8.1689 -8.1689 -8.0743 -8.0743 -4.8801 -4.8801 -4.7552 -4.7552 -4.7266 -4.7266 -4.3420 -4.3420 -2.8275 -2.8275 -2.7786 -2.7786 -1.7348 -1.7348 -1.6940 -1.6940 -1.5967 -1.5967 -1.4753 -1.4753 4.7011 4.7011 4.7516 4.7516 5.0944 5.0944 5.1433 5.1433 k = 0.4000-0.0000-0.0000 ( 4618 PWs) bands (ev): -18.0097 -18.0097 -17.9501 -17.9501 -16.2504 -16.2504 -16.2421 -16.2421 -8.1625 -8.1625 -8.0779 -8.0779 -4.8860 -4.8860 -4.7750 -4.7750 -4.7053 -4.7053 -4.3614 -4.3614 -2.8230 -2.8230 -2.7789 -2.7789 -1.7420 -1.7420 -1.7060 -1.7060 -1.5891 -1.5891 -1.4807 -1.4807 4.6860 4.6860 4.7307 4.7307 5.0929 5.0929 5.1365 5.1365 k = 0.4125-0.0000-0.0000 ( 4618 PWs) bands (ev): -18.0051 -18.0051 -17.9528 -17.9528 -16.2494 -16.2494 -16.2421 -16.2421 -8.1561 -8.1561 -8.0817 -8.0817 -4.8906 -4.8906 -4.7934 -4.7934 -4.6837 -4.6837 -4.3813 -4.3813 -2.8186 -2.8186 -2.7795 -2.7795 -1.7483 -1.7483 -1.7170 -1.7170 -1.5815 -1.5815 -1.4862 -1.4862 4.6728 4.6728 4.7117 4.7117 5.0919 5.0919 5.1300 5.1300 k = 0.4250-0.0000-0.0000 ( 4622 PWs) bands (ev): -18.0006 -18.0006 -17.9556 -17.9556 -16.2484 -16.2484 -16.2422 -16.2422 -8.1498 -8.1498 -8.0858 -8.0858 -4.8938 -4.8938 -4.8104 -4.8104 -4.6619 -4.6619 -4.4015 -4.4015 -2.8143 -2.8143 -2.7804 -2.7804 -1.7536 -1.7536 -1.7269 -1.7269 -1.5739 -1.5739 -1.4920 -1.4920 4.6615 4.6615 4.6948 4.6948 5.0913 5.0913 5.1240 5.1240 k = 0.4375-0.0000-0.0000 ( 4616 PWs) bands (ev): -17.9962 -17.9962 -17.9586 -17.9586 -16.2475 -16.2475 -16.2423 -16.2423 -8.1437 -8.1437 -8.0901 -8.0901 -4.8955 -4.8955 -4.8260 -4.8260 -4.6398 -4.6398 -4.4221 -4.4221 -2.8102 -2.8102 -2.7816 -2.7816 -1.7578 -1.7578 -1.7357 -1.7357 -1.5663 -1.5663 -1.4979 -1.4979 4.6523 4.6523 4.6799 4.6799 5.0911 5.0911 5.1184 5.1184 k = 0.4500-0.0000-0.0000 ( 4620 PWs) bands (ev): -17.9919 -17.9919 -17.9617 -17.9617 -16.2467 -16.2467 -16.2425 -16.2425 -8.1376 -8.1376 -8.0946 -8.0946 -4.8957 -4.8957 -4.8401 -4.8401 -4.6177 -4.6177 -4.4430 -4.4430 -2.8063 -2.8063 -2.7832 -2.7832 -1.7610 -1.7610 -1.7433 -1.7433 -1.5589 -1.5589 -1.5040 -1.5040 4.6452 4.6452 4.6672 4.6672 5.0915 5.0915 5.1133 5.1133 k = 0.4625-0.0000-0.0000 ( 4624 PWs) bands (ev): -17.9876 -17.9876 -17.9650 -17.9650 -16.2459 -16.2459 -16.2428 -16.2428 -8.1317 -8.1317 -8.0993 -8.0993 -4.8944 -4.8944 -4.8526 -4.8526 -4.5956 -4.5956 -4.4643 -4.4643 -2.8025 -2.8025 -2.7851 -2.7851 -1.7630 -1.7630 -1.7498 -1.7498 -1.5515 -1.5515 -1.5103 -1.5103 4.6402 4.6402 4.6567 4.6567 5.0923 5.0923 5.1088 5.1088 k = 0.4750-0.0000-0.0000 ( 4614 PWs) bands (ev): -17.9835 -17.9835 -17.9684 -17.9684 -16.2452 -16.2452 -16.2431 -16.2431 -8.1258 -8.1258 -8.1042 -8.1042 -4.8914 -4.8914 -4.8636 -4.8636 -4.5734 -4.5734 -4.4858 -4.4858 -2.7989 -2.7989 -2.7873 -2.7873 -1.7638 -1.7638 -1.7550 -1.7550 -1.5443 -1.5443 -1.5168 -1.5168 4.6373 4.6373 4.6484 4.6484 5.0938 5.0938 5.1047 5.1047 k = 0.4875-0.0000-0.0000 ( 4606 PWs) bands (ev): -17.9795 -17.9795 -17.9720 -17.9720 -16.2446 -16.2446 -16.2435 -16.2435 -8.1202 -8.1202 -8.1094 -8.1094 -4.8869 -4.8869 -4.8730 -4.8730 -4.5513 -4.5513 -4.5074 -4.5074 -2.7956 -2.7956 -2.7898 -2.7898 -1.7634 -1.7634 -1.7590 -1.7590 -1.5372 -1.5372 -1.5234 -1.5234 4.6368 4.6368 4.6423 4.6423 5.0957 5.0957 5.1012 5.1012 k = 0.5000-0.0000-0.0000 ( 4604 PWs) bands (ev): -17.9757 -17.9757 -17.9757 -17.9757 -16.2440 -16.2440 -16.2440 -16.2440 -8.1147 -8.1147 -8.1147 -8.1147 -4.8807 -4.8807 -4.8807 -4.8807 -4.5293 -4.5293 -4.5293 -4.5293 -2.7926 -2.7926 -2.7926 -2.7926 -1.7618 -1.7618 -1.7618 -1.7618 -1.5302 -1.5302 -1.5302 -1.5302 4.6384 4.6384 4.6384 4.6384 5.0981 5.0981 5.0981 5.0981 k = 0.5000-0.0000-0.0000 ( 4604 PWs) bands (ev): -17.9757 -17.9757 -17.9757 -17.9757 -16.2440 -16.2440 -16.2440 -16.2440 -8.1147 -8.1147 -8.1147 -8.1147 -4.8807 -4.8807 -4.8807 -4.8807 -4.5293 -4.5293 -4.5293 -4.5293 -2.7926 -2.7926 -2.7926 -2.7926 -1.7618 -1.7618 -1.7618 -1.7618 -1.5302 -1.5302 -1.5302 -1.5302 4.6384 4.6384 4.6384 4.6384 5.0981 5.0981 5.0981 5.0981 k = 0.5000 0.0125-0.0000 ( 4612 PWs) bands (ev): -17.9757 -17.9757 -17.9757 -17.9757 -16.2440 -16.2440 -16.2440 -16.2440 -8.1147 -8.1147 -8.1147 -8.1147 -4.8829 -4.8829 -4.8825 -4.8825 -4.5276 -4.5276 -4.5271 -4.5271 -2.7927 -2.7927 -2.7926 -2.7926 -1.7622 -1.7622 -1.7621 -1.7621 -1.5300 -1.5300 -1.5299 -1.5299 4.6390 4.6390 4.6391 4.6391 5.0987 5.0987 5.0988 5.0988 k = 0.5000 0.0250-0.0000 ( 4606 PWs) bands (ev): -17.9757 -17.9757 -17.9757 -17.9757 -16.2440 -16.2440 -16.2440 -16.2440 -8.1146 -8.1146 -8.1146 -8.1146 -4.8887 -4.8887 -4.8880 -4.8880 -4.5219 -4.5219 -4.5209 -4.5209 -2.7929 -2.7929 -2.7926 -2.7926 -1.7634 -1.7634 -1.7632 -1.7632 -1.5292 -1.5292 -1.5289 -1.5289 4.6410 4.6410 4.6411 4.6411 5.1004 5.1004 5.1006 5.1006 k = 0.5000 0.0375-0.0000 ( 4614 PWs) bands (ev): -17.9757 -17.9757 -17.9757 -17.9757 -16.2440 -16.2440 -16.2440 -16.2440 -8.1145 -8.1145 -8.1145 -8.1145 -4.8979 -4.8979 -4.8968 -4.8968 -4.5127 -4.5127 -4.5113 -4.5113 -2.7932 -2.7932 -2.7928 -2.7928 -1.7653 -1.7653 -1.7650 -1.7650 -1.5279 -1.5279 -1.5275 -1.5275 4.6443 4.6443 4.6444 4.6444 5.1032 5.1032 5.1036 5.1036 k = 0.5000 0.0500-0.0000 ( 4624 PWs) bands (ev): -17.9757 -17.9757 -17.9757 -17.9757 -16.2440 -16.2440 -16.2440 -16.2440 -8.1144 -8.1144 -8.1144 -8.1144 -4.9098 -4.9098 -4.9084 -4.9084 -4.5006 -4.5006 -4.4989 -4.4989 -2.7936 -2.7936 -2.7931 -2.7931 -1.7679 -1.7679 -1.7675 -1.7675 -1.5260 -1.5260 -1.5256 -1.5256 4.6488 4.6488 4.6490 4.6490 5.1072 5.1072 5.1077 5.1077 k = 0.5000 0.0625-0.0000 ( 4624 PWs) bands (ev): -17.9756 -17.9756 -17.9756 -17.9756 -16.2440 -16.2440 -16.2440 -16.2440 -8.1142 -8.1142 -8.1142 -8.1142 -4.9238 -4.9238 -4.9222 -4.9222 -4.4861 -4.4861 -4.4842 -4.4842 -2.7941 -2.7941 -2.7935 -2.7935 -1.7711 -1.7711 -1.7706 -1.7706 -1.5237 -1.5237 -1.5232 -1.5232 4.6546 4.6546 4.6548 4.6548 5.1122 5.1122 5.1129 5.1129 k = 0.5000 0.0750-0.0000 ( 4624 PWs) bands (ev): -17.9756 -17.9756 -17.9756 -17.9756 -16.2440 -16.2440 -16.2440 -16.2440 -8.1140 -8.1140 -8.1140 -8.1140 -4.9393 -4.9393 -4.9377 -4.9377 -4.4699 -4.4699 -4.4677 -4.4677 -2.7947 -2.7947 -2.7940 -2.7940 -1.7748 -1.7748 -1.7742 -1.7742 -1.5210 -1.5210 -1.5204 -1.5204 4.6616 4.6616 4.6618 4.6618 5.1183 5.1183 5.1191 5.1191 k = 0.5000 0.0875-0.0000 ( 4620 PWs) bands (ev): -17.9756 -17.9756 -17.9756 -17.9756 -16.2440 -16.2440 -16.2440 -16.2440 -8.1138 -8.1138 -8.1137 -8.1137 -4.9560 -4.9560 -4.9543 -4.9543 -4.4524 -4.4524 -4.4501 -4.4501 -2.7954 -2.7954 -2.7945 -2.7945 -1.7790 -1.7790 -1.7783 -1.7783 -1.5180 -1.5180 -1.5172 -1.5172 4.6696 4.6696 4.6698 4.6698 5.1254 5.1254 5.1263 5.1263 k = 0.5000 0.1000-0.0000 ( 4636 PWs) bands (ev): -17.9755 -17.9755 -17.9755 -17.9755 -16.2439 -16.2439 -16.2439 -16.2439 -8.1136 -8.1136 -8.1135 -8.1135 -4.9734 -4.9734 -4.9716 -4.9716 -4.4341 -4.4341 -4.4316 -4.4316 -2.7961 -2.7961 -2.7952 -2.7952 -1.7836 -1.7836 -1.7829 -1.7829 -1.5146 -1.5146 -1.5138 -1.5138 4.6786 4.6786 4.6788 4.6788 5.1334 5.1334 5.1343 5.1343 k = 0.5000 0.1124-0.0000 ( 4640 PWs) bands (ev): -17.9755 -17.9755 -17.9755 -17.9755 -16.2439 -16.2439 -16.2439 -16.2439 -8.1133 -8.1133 -8.1132 -8.1132 -4.9911 -4.9911 -4.9893 -4.9893 -4.4152 -4.4152 -4.4127 -4.4127 -2.7970 -2.7970 -2.7959 -2.7959 -1.7885 -1.7885 -1.7877 -1.7877 -1.5110 -1.5110 -1.5102 -1.5102 4.6885 4.6885 4.6887 4.6887 5.1421 5.1421 5.1432 5.1432 k = 0.5000 0.1249-0.0000 ( 4644 PWs) bands (ev): -17.9754 -17.9754 -17.9754 -17.9754 -16.2439 -16.2439 -16.2439 -16.2439 -8.1130 -8.1130 -8.1129 -8.1129 -5.0089 -5.0089 -5.0071 -5.0071 -4.3962 -4.3962 -4.3937 -4.3937 -2.7979 -2.7979 -2.7968 -2.7968 -1.7936 -1.7936 -1.7928 -1.7928 -1.5073 -1.5073 -1.5064 -1.5064 4.6992 4.6992 4.6994 4.6994 5.1516 5.1516 5.1528 5.1528 k = 0.5000 0.1374-0.0000 ( 4636 PWs) bands (ev): -17.9754 -17.9754 -17.9754 -17.9754 -16.2439 -16.2439 -16.2439 -16.2439 -8.1127 -8.1127 -8.1126 -8.1126 -5.0265 -5.0265 -5.0248 -5.0248 -4.3772 -4.3772 -4.3747 -4.3747 -2.7988 -2.7988 -2.7977 -2.7977 -1.7989 -1.7989 -1.7981 -1.7981 -1.5034 -1.5034 -1.5025 -1.5025 4.7105 4.7105 4.7108 4.7108 5.1617 5.1617 5.1630 5.1630 k = 0.5000 0.1499-0.0000 ( 4636 PWs) bands (ev): -17.9753 -17.9753 -17.9753 -17.9753 -16.2439 -16.2439 -16.2439 -16.2439 -8.1123 -8.1123 -8.1122 -8.1122 -5.0438 -5.0438 -5.0421 -5.0421 -4.3584 -4.3584 -4.3559 -4.3559 -2.7999 -2.7999 -2.7987 -2.7987 -1.8042 -1.8042 -1.8035 -1.8035 -1.4994 -1.4994 -1.4985 -1.4985 4.7224 4.7224 4.7226 4.7226 5.1723 5.1723 5.1737 5.1737 k = 0.5000 0.1624-0.0000 ( 4632 PWs) bands (ev): -17.9753 -17.9753 -17.9753 -17.9753 -16.2438 -16.2438 -16.2438 -16.2438 -8.1120 -8.1120 -8.1119 -8.1119 -5.0606 -5.0606 -5.0590 -5.0590 -4.3401 -4.3401 -4.3377 -4.3377 -2.8009 -2.8009 -2.7997 -2.7997 -1.8096 -1.8096 -1.8089 -1.8089 -1.4954 -1.4954 -1.4945 -1.4945 4.7346 4.7346 4.7349 4.7349 5.1834 5.1834 5.1847 5.1847 k = 0.5000 0.1749-0.0000 ( 4632 PWs) bands (ev): -17.9752 -17.9752 -17.9752 -17.9752 -16.2438 -16.2438 -16.2438 -16.2438 -8.1116 -8.1116 -8.1116 -8.1116 -5.0769 -5.0769 -5.0753 -5.0753 -4.3224 -4.3224 -4.3200 -4.3200 -2.8020 -2.8020 -2.8008 -2.8008 -1.8150 -1.8150 -1.8143 -1.8143 -1.4914 -1.4914 -1.4906 -1.4906 4.7471 4.7471 4.7473 4.7473 5.1946 5.1946 5.1961 5.1961 k = 0.5000 0.1874-0.0000 ( 4628 PWs) bands (ev): -17.9752 -17.9752 -17.9752 -17.9752 -16.2438 -16.2438 -16.2438 -16.2438 -8.1113 -8.1113 -8.1112 -8.1112 -5.0923 -5.0923 -5.0909 -5.0909 -4.3053 -4.3053 -4.3030 -4.3030 -2.8032 -2.8032 -2.8020 -2.8020 -1.8202 -1.8202 -1.8195 -1.8195 -1.4875 -1.4875 -1.4867 -1.4867 4.7597 4.7597 4.7599 4.7599 5.2060 5.2060 5.2075 5.2075 k = 0.5000 0.1999-0.0000 ( 4612 PWs) bands (ev): -17.9751 -17.9751 -17.9751 -17.9751 -16.2438 -16.2438 -16.2438 -16.2438 -8.1110 -8.1110 -8.1109 -8.1109 -5.1070 -5.1070 -5.1056 -5.1056 -4.2891 -4.2891 -4.2869 -4.2869 -2.8043 -2.8043 -2.8031 -2.8031 -1.8253 -1.8253 -1.8246 -1.8246 -1.4837 -1.4837 -1.4829 -1.4829 4.7722 4.7722 4.7723 4.7723 5.2174 5.2174 5.2189 5.2189 k = 0.5000 0.2124-0.0000 ( 4604 PWs) bands (ev): -17.9751 -17.9751 -17.9751 -17.9751 -16.2437 -16.2437 -16.2437 -16.2437 -8.1106 -8.1106 -8.1105 -8.1105 -5.1208 -5.1208 -5.1195 -5.1195 -4.2738 -4.2738 -4.2717 -4.2717 -2.8054 -2.8054 -2.8043 -2.8043 -1.8302 -1.8302 -1.8295 -1.8295 -1.4801 -1.4801 -1.4793 -1.4793 4.7844 4.7844 4.7845 4.7845 5.2287 5.2287 5.2302 5.2302 k = 0.5000 0.2249-0.0000 ( 4616 PWs) bands (ev): -17.9750 -17.9750 -17.9750 -17.9750 -16.2437 -16.2437 -16.2437 -16.2437 -8.1103 -8.1103 -8.1102 -8.1102 -5.1335 -5.1335 -5.1323 -5.1323 -4.2595 -4.2595 -4.2575 -4.2575 -2.8065 -2.8065 -2.8054 -2.8054 -1.8348 -1.8348 -1.8342 -1.8342 -1.4766 -1.4766 -1.4759 -1.4759 4.7962 4.7962 4.7964 4.7964 5.2397 5.2397 5.2412 5.2412 k = 0.5000 0.2374-0.0000 ( 4620 PWs) bands (ev): -17.9750 -17.9750 -17.9750 -17.9750 -16.2437 -16.2437 -16.2437 -16.2437 -8.1100 -8.1100 -8.1099 -8.1099 -5.1453 -5.1453 -5.1442 -5.1442 -4.2463 -4.2463 -4.2445 -4.2445 -2.8076 -2.8076 -2.8065 -2.8065 -1.8391 -1.8391 -1.8385 -1.8385 -1.4734 -1.4734 -1.4727 -1.4727 4.8075 4.8075 4.8076 4.8076 5.2503 5.2503 5.2517 5.2517 k = 0.5000 0.2499-0.0000 ( 4618 PWs) bands (ev): -17.9749 -17.9749 -17.9749 -17.9749 -16.2437 -16.2437 -16.2437 -16.2437 -8.1097 -8.1097 -8.1096 -8.1096 -5.1559 -5.1559 -5.1549 -5.1549 -4.2343 -4.2343 -4.2326 -4.2326 -2.8086 -2.8086 -2.8076 -2.8076 -1.8430 -1.8430 -1.8425 -1.8425 -1.4704 -1.4704 -1.4698 -1.4698 4.8181 4.8181 4.8182 4.8182 5.2602 5.2602 5.2616 5.2616 k = 0.5000 0.2624-0.0000 ( 4618 PWs) bands (ev): -17.9749 -17.9749 -17.9749 -17.9749 -16.2437 -16.2437 -16.2437 -16.2437 -8.1094 -8.1094 -8.1094 -8.1094 -5.1653 -5.1653 -5.1645 -5.1645 -4.2235 -4.2235 -4.2220 -4.2220 -2.8095 -2.8095 -2.8086 -2.8086 -1.8466 -1.8466 -1.8462 -1.8462 -1.4677 -1.4677 -1.4671 -1.4671 4.8278 4.8278 4.8279 4.8279 5.2695 5.2695 5.2707 5.2707 k = 0.5000 0.2749-0.0000 ( 4622 PWs) bands (ev): -17.9749 -17.9749 -17.9749 -17.9749 -16.2436 -16.2436 -16.2436 -16.2436 -8.1092 -8.1092 -8.1091 -8.1091 -5.1736 -5.1736 -5.1729 -5.1729 -4.2140 -4.2140 -4.2127 -4.2127 -2.8103 -2.8103 -2.8095 -2.8095 -1.8498 -1.8498 -1.8494 -1.8494 -1.4652 -1.4652 -1.4648 -1.4648 4.8366 4.8366 4.8366 4.8366 5.2779 5.2779 5.2790 5.2790 k = 0.5000 0.2874-0.0000 ( 4624 PWs) bands (ev): -17.9748 -17.9748 -17.9748 -17.9748 -16.2436 -16.2436 -16.2436 -16.2436 -8.1090 -8.1090 -8.1089 -8.1089 -5.1807 -5.1807 -5.1801 -5.1801 -4.2059 -4.2059 -4.2048 -4.2048 -2.8110 -2.8110 -2.8104 -2.8104 -1.8525 -1.8525 -1.8522 -1.8522 -1.4631 -1.4631 -1.4627 -1.4627 4.8442 4.8442 4.8442 4.8442 5.2853 5.2853 5.2863 5.2863 k = 0.5000 0.2999-0.0000 ( 4628 PWs) bands (ev): -17.9748 -17.9748 -17.9748 -17.9748 -16.2436 -16.2436 -16.2436 -16.2436 -8.1088 -8.1088 -8.1088 -8.1088 -5.1865 -5.1865 -5.1860 -5.1860 -4.1992 -4.1992 -4.1983 -4.1983 -2.8116 -2.8116 -2.8111 -2.8111 -1.8547 -1.8547 -1.8545 -1.8545 -1.4614 -1.4614 -1.4611 -1.4611 4.8506 4.8506 4.8506 4.8506 5.2916 5.2916 5.2924 5.2924 k = 0.5000 0.3124-0.0000 ( 4620 PWs) bands (ev): -17.9748 -17.9748 -17.9748 -17.9748 -16.2436 -16.2436 -16.2436 -16.2436 -8.1087 -8.1087 -8.1086 -8.1086 -5.1910 -5.1910 -5.1906 -5.1906 -4.1939 -4.1939 -4.1932 -4.1932 -2.8121 -2.8121 -2.8117 -2.8117 -1.8565 -1.8565 -1.8563 -1.8563 -1.4600 -1.4600 -1.4597 -1.4597 4.8557 4.8557 4.8557 4.8557 5.2966 5.2966 5.2972 5.2972 k = 0.5000 0.3249-0.0000 ( 4618 PWs) bands (ev): -17.9748 -17.9748 -17.9748 -17.9748 -16.2436 -16.2436 -16.2436 -16.2436 -8.1086 -8.1086 -8.1086 -8.1086 -5.1942 -5.1942 -5.1940 -5.1940 -4.1900 -4.1900 -4.1896 -4.1896 -2.8124 -2.8124 -2.8121 -2.8121 -1.8577 -1.8577 -1.8576 -1.8576 -1.4590 -1.4590 -1.4588 -1.4588 4.8593 4.8593 4.8594 4.8594 5.3003 5.3003 5.3007 5.3007 k = 0.5000 0.3373-0.0000 ( 4616 PWs) bands (ev): -17.9748 -17.9748 -17.9748 -17.9748 -16.2436 -16.2436 -16.2436 -16.2436 -8.1085 -8.1085 -8.1085 -8.1085 -5.1962 -5.1962 -5.1960 -5.1960 -4.1877 -4.1877 -4.1874 -4.1874 -2.8126 -2.8126 -2.8124 -2.8124 -1.8585 -1.8585 -1.8584 -1.8584 -1.4583 -1.4583 -1.4582 -1.4582 4.8616 4.8616 4.8616 4.8616 5.3026 5.3026 5.3028 5.3028 k = 0.5000 0.3498-0.0000 ( 4616 PWs) bands (ev): -17.9748 -17.9748 -17.9748 -17.9748 -16.2436 -16.2436 -16.2436 -16.2436 -8.1085 -8.1085 -8.1085 -8.1085 -5.1968 -5.1968 -5.1968 -5.1968 -4.1868 -4.1868 -4.1868 -4.1868 -2.8126 -2.8126 -2.8126 -2.8126 -1.8587 -1.8587 -1.8587 -1.8587 -1.4581 -1.4581 -1.4581 -1.4581 4.8623 4.8623 4.8623 4.8623 5.3035 5.3035 5.3035 5.3035 k = 0.5000 0.3498-0.0000 ( 4616 PWs) bands (ev): -17.9748 -17.9748 -17.9748 -17.9748 -16.2436 -16.2436 -16.2436 -16.2436 -8.1085 -8.1085 -8.1085 -8.1085 -5.1968 -5.1968 -5.1968 -5.1968 -4.1868 -4.1868 -4.1868 -4.1868 -2.8126 -2.8126 -2.8126 -2.8126 -1.8587 -1.8587 -1.8587 -1.8587 -1.4581 -1.4581 -1.4581 -1.4581 4.8623 4.8623 4.8623 4.8623 5.3035 5.3035 5.3035 5.3035 k = 0.4875 0.3498-0.0000 ( 4620 PWs) bands (ev): -17.9748 -17.9748 -17.9748 -17.9748 -16.2436 -16.2436 -16.2436 -16.2436 -8.1087 -8.1087 -8.1086 -8.1086 -5.1961 -5.1961 -5.1959 -5.1959 -4.1871 -4.1871 -4.1869 -4.1869 -2.8126 -2.8126 -2.8126 -2.8126 -1.8582 -1.8582 -1.8580 -1.8580 -1.4581 -1.4581 -1.4581 -1.4581 4.8632 4.8632 4.8632 4.8632 5.3029 5.3029 5.3029 5.3029 k = 0.4750 0.3498-0.0000 ( 4620 PWs) bands (ev): -17.9750 -17.9750 -17.9750 -17.9750 -16.2438 -16.2438 -16.2438 -16.2438 -8.1091 -8.1091 -8.1089 -8.1089 -5.1938 -5.1938 -5.1935 -5.1935 -4.1877 -4.1877 -4.1873 -4.1873 -2.8127 -2.8127 -2.8126 -2.8126 -1.8566 -1.8566 -1.8562 -1.8562 -1.4581 -1.4581 -1.4580 -1.4580 4.8659 4.8659 4.8660 4.8660 5.3011 5.3011 5.3012 5.3012 k = 0.4625 0.3498-0.0000 ( 4620 PWs) bands (ev): -17.9754 -17.9754 -17.9754 -17.9754 -16.2439 -16.2439 -16.2439 -16.2439 -8.1097 -8.1097 -8.1095 -8.1095 -5.1900 -5.1900 -5.1895 -5.1895 -4.1886 -4.1886 -4.1880 -4.1880 -2.8129 -2.8129 -2.8127 -2.8127 -1.8538 -1.8538 -1.8532 -1.8532 -1.4581 -1.4581 -1.4579 -1.4579 4.8704 4.8704 4.8704 4.8704 5.2983 5.2983 5.2984 5.2984 k = 0.4500 0.3498-0.0000 ( 4620 PWs) bands (ev): -17.9759 -17.9759 -17.9759 -17.9759 -16.2442 -16.2442 -16.2442 -16.2442 -8.1106 -8.1106 -8.1103 -8.1103 -5.1847 -5.1847 -5.1841 -5.1841 -4.1899 -4.1899 -4.1891 -4.1891 -2.8131 -2.8131 -2.8129 -2.8129 -1.8499 -1.8499 -1.8491 -1.8491 -1.4581 -1.4581 -1.4578 -1.4578 4.8766 4.8766 4.8767 4.8767 5.2943 5.2943 5.2945 5.2945 k = 0.4375 0.3498-0.0000 ( 4630 PWs) bands (ev): -17.9765 -17.9765 -17.9765 -17.9765 -16.2445 -16.2445 -16.2445 -16.2445 -8.1117 -8.1117 -8.1113 -8.1113 -5.1779 -5.1779 -5.1771 -5.1771 -4.1915 -4.1915 -4.1905 -4.1905 -2.8133 -2.8133 -2.8130 -2.8130 -1.8448 -1.8448 -1.8439 -1.8439 -1.4580 -1.4580 -1.4577 -1.4577 4.8846 4.8846 4.8847 4.8847 5.2893 5.2893 5.2895 5.2895 k = 0.4250 0.3498-0.0000 ( 4626 PWs) bands (ev): -17.9773 -17.9773 -17.9772 -17.9772 -16.2450 -16.2450 -16.2449 -16.2449 -8.1131 -8.1131 -8.1126 -8.1126 -5.1696 -5.1696 -5.1686 -5.1686 -4.1933 -4.1933 -4.1922 -4.1922 -2.8136 -2.8136 -2.8133 -2.8133 -1.8387 -1.8387 -1.8376 -1.8376 -1.4579 -1.4579 -1.4576 -1.4576 4.8942 4.8942 4.8944 4.8944 5.2832 5.2832 5.2835 5.2835 k = 0.4125 0.3498-0.0000 ( 4622 PWs) bands (ev): -17.9781 -17.9781 -17.9781 -17.9781 -16.2454 -16.2454 -16.2454 -16.2454 -8.1146 -8.1146 -8.1140 -8.1140 -5.1599 -5.1599 -5.1588 -5.1588 -4.1955 -4.1955 -4.1942 -4.1942 -2.8140 -2.8140 -2.8136 -2.8136 -1.8316 -1.8316 -1.8303 -1.8303 -1.4577 -1.4577 -1.4573 -1.4573 4.9056 4.9056 4.9058 4.9058 5.2760 5.2760 5.2764 5.2764 k = 0.4000 0.3498-0.0000 ( 4618 PWs) bands (ev): -17.9791 -17.9791 -17.9791 -17.9791 -16.2460 -16.2460 -16.2460 -16.2460 -8.1164 -8.1164 -8.1157 -8.1157 -5.1488 -5.1488 -5.1476 -5.1476 -4.1980 -4.1980 -4.1965 -4.1965 -2.8144 -2.8144 -2.8139 -2.8139 -1.8235 -1.8235 -1.8220 -1.8220 -1.4575 -1.4575 -1.4571 -1.4571 4.9185 4.9185 4.9188 4.9188 5.2679 5.2679 5.2683 5.2683 k = 0.3875 0.3498-0.0000 ( 4622 PWs) bands (ev): -17.9802 -17.9802 -17.9802 -17.9802 -16.2466 -16.2466 -16.2465 -16.2465 -8.1183 -8.1183 -8.1176 -8.1176 -5.1364 -5.1364 -5.1350 -5.1350 -4.2007 -4.2007 -4.1990 -4.1990 -2.8148 -2.8148 -2.8143 -2.8143 -1.8144 -1.8144 -1.8128 -1.8128 -1.4573 -1.4573 -1.4568 -1.4568 4.9330 4.9330 4.9333 4.9333 5.2589 5.2589 5.2593 5.2593 k = 0.3750 0.3498-0.0000 ( 4618 PWs) bands (ev): -17.9814 -17.9814 -17.9814 -17.9814 -16.2472 -16.2472 -16.2472 -16.2472 -8.1204 -8.1204 -8.1197 -8.1197 -5.1228 -5.1228 -5.1212 -5.1212 -4.2037 -4.2037 -4.2018 -4.2018 -2.8153 -2.8153 -2.8148 -2.8148 -1.8045 -1.8045 -1.8027 -1.8027 -1.4569 -1.4569 -1.4564 -1.4564 4.9490 4.9490 4.9493 4.9493 5.2489 5.2489 5.2494 5.2494 k = 0.3625 0.3498-0.0000 ( 4610 PWs) bands (ev): -17.9827 -17.9827 -17.9827 -17.9827 -16.2479 -16.2479 -16.2479 -16.2479 -8.1227 -8.1227 -8.1219 -8.1219 -5.1079 -5.1079 -5.1062 -5.1062 -4.2069 -4.2069 -4.2049 -4.2049 -2.8158 -2.8158 -2.8153 -2.8153 -1.7938 -1.7938 -1.7918 -1.7918 -1.4565 -1.4565 -1.4559 -1.4559 4.9664 4.9664 4.9668 4.9668 5.2382 5.2382 5.2386 5.2386 k = 0.3500 0.3498-0.0000 ( 4602 PWs) bands (ev): -17.9841 -17.9841 -17.9841 -17.9841 -16.2487 -16.2487 -16.2487 -16.2487 -8.1252 -8.1252 -8.1243 -8.1243 -5.0920 -5.0920 -5.0901 -5.0901 -4.2104 -4.2104 -4.2081 -4.2081 -2.8164 -2.8164 -2.8158 -2.8158 -1.7824 -1.7824 -1.7803 -1.7803 -1.4559 -1.4559 -1.4553 -1.4553 4.9850 4.9850 4.9855 4.9855 5.2266 5.2266 5.2271 5.2271 k = 0.3375 0.3498-0.0000 ( 4604 PWs) bands (ev): -17.9856 -17.9856 -17.9855 -17.9855 -16.2495 -16.2495 -16.2495 -16.2495 -8.1277 -8.1277 -8.1268 -8.1268 -5.0750 -5.0750 -5.0730 -5.0730 -4.2140 -4.2140 -4.2116 -4.2116 -2.8170 -2.8170 -2.8164 -2.8164 -1.7704 -1.7704 -1.7681 -1.7681 -1.4552 -1.4552 -1.4545 -1.4545 5.0049 5.0049 5.0054 5.0054 5.2144 5.2144 5.2149 5.2149 k = 0.3250 0.3498-0.0000 ( 4608 PWs) bands (ev): -17.9871 -17.9871 -17.9871 -17.9871 -16.2503 -16.2503 -16.2503 -16.2503 -8.1304 -8.1304 -8.1295 -8.1295 -5.0571 -5.0571 -5.0550 -5.0550 -4.2178 -4.2178 -4.2152 -4.2152 -2.8177 -2.8177 -2.8170 -2.8170 -1.7578 -1.7578 -1.7554 -1.7554 -1.4543 -1.4543 -1.4536 -1.4536 5.0257 5.0257 5.0263 5.0263 5.2017 5.2017 5.2022 5.2022 k = 0.3125 0.3498-0.0000 ( 4608 PWs) bands (ev): -17.9887 -17.9887 -17.9887 -17.9887 -16.2512 -16.2512 -16.2512 -16.2512 -8.1332 -8.1332 -8.1322 -8.1322 -5.0383 -5.0383 -5.0361 -5.0361 -4.2217 -4.2217 -4.2190 -4.2190 -2.8184 -2.8184 -2.8177 -2.8177 -1.7449 -1.7449 -1.7423 -1.7423 -1.4532 -1.4532 -1.4524 -1.4524 5.0472 5.0472 5.0479 5.0479 5.1887 5.1887 5.1892 5.1892 k = 0.3000 0.3498-0.0000 ( 4604 PWs) bands (ev): -17.9904 -17.9904 -17.9904 -17.9904 -16.2521 -16.2521 -16.2521 -16.2521 -8.1361 -8.1361 -8.1351 -8.1351 -5.0189 -5.0189 -5.0165 -5.0165 -4.2258 -4.2258 -4.2229 -4.2229 -2.8191 -2.8191 -2.8184 -2.8184 -1.7316 -1.7316 -1.7290 -1.7290 -1.4519 -1.4519 -1.4510 -1.4510 5.0689 5.0689 5.0697 5.0697 5.1759 5.1759 5.1764 5.1764 k = 0.2875 0.3498-0.0000 ( 4604 PWs) bands (ev): -17.9921 -17.9921 -17.9921 -17.9921 -16.2530 -16.2530 -16.2530 -16.2530 -8.1390 -8.1390 -8.1380 -8.1380 -4.9987 -4.9987 -4.9962 -4.9962 -4.2300 -4.2300 -4.2270 -4.2270 -2.8199 -2.8199 -2.8192 -2.8192 -1.7182 -1.7182 -1.7155 -1.7155 -1.4502 -1.4502 -1.4493 -1.4493 5.0896 5.0896 5.0905 5.0905 5.1645 5.1645 5.1650 5.1650 k = 0.2750 0.3498-0.0000 ( 4606 PWs) bands (ev): -17.9938 -17.9938 -17.9938 -17.9938 -16.2540 -16.2540 -16.2540 -16.2540 -8.1419 -8.1419 -8.1409 -8.1409 -4.9781 -4.9781 -4.9755 -4.9755 -4.2343 -4.2343 -4.2311 -4.2311 -2.8207 -2.8207 -2.8200 -2.8200 -1.7048 -1.7048 -1.7020 -1.7020 -1.4482 -1.4482 -1.4473 -1.4473 5.1050 5.1050 5.1058 5.1058 5.1587 5.1587 5.1590 5.1590 k = 0.2625 0.3498-0.0000 ( 4600 PWs) bands (ev): -17.9956 -17.9956 -17.9955 -17.9955 -16.2549 -16.2549 -16.2549 -16.2549 -8.1449 -8.1449 -8.1439 -8.1439 -4.9571 -4.9571 -4.9543 -4.9543 -4.2386 -4.2386 -4.2353 -4.2353 -2.8216 -2.8216 -2.8208 -2.8208 -1.6914 -1.6914 -1.6886 -1.6886 -1.4458 -1.4458 -1.4448 -1.4448 5.1072 5.1072 5.1075 5.1075 5.1665 5.1665 5.1668 5.1668 k = 0.2500 0.3498-0.0000 ( 4592 PWs) bands (ev): -17.9974 -17.9974 -17.9973 -17.9973 -16.2559 -16.2559 -16.2559 -16.2559 -8.1479 -8.1479 -8.1469 -8.1469 -4.9357 -4.9357 -4.9329 -4.9329 -4.2429 -4.2429 -4.2395 -4.2395 -2.8224 -2.8224 -2.8216 -2.8216 -1.6784 -1.6784 -1.6755 -1.6755 -1.4429 -1.4429 -1.4419 -1.4419 5.0978 5.0978 5.0978 5.0978 5.1857 5.1857 5.1865 5.1865 k = 0.2375 0.3498-0.0000 ( 4592 PWs) bands (ev): -17.9991 -17.9991 -17.9991 -17.9991 -16.2568 -16.2568 -16.2568 -16.2568 -8.1509 -8.1509 -8.1499 -8.1499 -4.9142 -4.9142 -4.9113 -4.9113 -4.2473 -4.2473 -4.2437 -4.2437 -2.8233 -2.8233 -2.8225 -2.8225 -1.6658 -1.6658 -1.6629 -1.6629 -1.4394 -1.4394 -1.4385 -1.4385 5.0840 5.0840 5.0841 5.0841 5.2093 5.2093 5.2104 5.2104 k = 0.2250 0.3498-0.0000 ( 4580 PWs) bands (ev): -18.0009 -18.0009 -18.0008 -18.0008 -16.2578 -16.2578 -16.2578 -16.2578 -8.1539 -8.1539 -8.1529 -8.1529 -4.8927 -4.8927 -4.8897 -4.8897 -4.2517 -4.2517 -4.2480 -4.2480 -2.8242 -2.8242 -2.8234 -2.8234 -1.6538 -1.6538 -1.6509 -1.6509 -1.4354 -1.4354 -1.4344 -1.4344 5.0687 5.0687 5.0689 5.0689 5.2345 5.2345 5.2358 5.2358 k = 0.2125 0.3498-0.0000 ( 4588 PWs) bands (ev): -18.0026 -18.0026 -18.0025 -18.0025 -16.2587 -16.2587 -16.2587 -16.2587 -8.1568 -8.1568 -8.1558 -8.1558 -4.8713 -4.8713 -4.8682 -4.8682 -4.2560 -4.2560 -4.2522 -4.2522 -2.8251 -2.8251 -2.8243 -2.8243 -1.6425 -1.6425 -1.6397 -1.6397 -1.4307 -1.4307 -1.4298 -1.4298 5.0528 5.0528 5.0530 5.0530 5.2603 5.2603 5.2618 5.2618 k = 0.2000 0.3498-0.0000 ( 4584 PWs) bands (ev): -18.0043 -18.0043 -18.0042 -18.0042 -16.2597 -16.2597 -16.2596 -16.2596 -8.1596 -8.1596 -8.1587 -8.1587 -4.8501 -4.8501 -4.8469 -4.8469 -4.2602 -4.2602 -4.2564 -4.2564 -2.8260 -2.8260 -2.8252 -2.8252 -1.6320 -1.6320 -1.6293 -1.6293 -1.4254 -1.4254 -1.4245 -1.4245 5.0366 5.0366 5.0368 5.0368 5.2862 5.2862 5.2879 5.2879 k = 0.1875 0.3498-0.0000 ( 4576 PWs) bands (ev): -18.0059 -18.0059 -18.0059 -18.0059 -16.2606 -16.2606 -16.2605 -16.2605 -8.1624 -8.1624 -8.1615 -8.1615 -4.8293 -4.8293 -4.8260 -4.8260 -4.2644 -4.2644 -4.2605 -4.2605 -2.8268 -2.8268 -2.8261 -2.8261 -1.6225 -1.6225 -1.6199 -1.6199 -1.4194 -1.4194 -1.4186 -1.4186 5.0204 5.0204 5.0207 5.0207 5.3119 5.3119 5.3139 5.3139 k = 0.1750 0.3498-0.0000 ( 4586 PWs) bands (ev): -18.0075 -18.0075 -18.0075 -18.0075 -16.2614 -16.2614 -16.2614 -16.2614 -8.1651 -8.1651 -8.1642 -8.1642 -4.8089 -4.8089 -4.8057 -4.8057 -4.2684 -4.2684 -4.2646 -4.2646 -2.8277 -2.8277 -2.8269 -2.8269 -1.6139 -1.6139 -1.6115 -1.6115 -1.4128 -1.4128 -1.4122 -1.4122 5.0044 5.0044 5.0047 5.0047 5.3371 5.3371 5.3394 5.3394 k = 0.1625 0.3498-0.0000 ( 4570 PWs) bands (ev): -18.0090 -18.0090 -18.0090 -18.0090 -16.2623 -16.2623 -16.2623 -16.2623 -8.1676 -8.1676 -8.1668 -8.1668 -4.7892 -4.7892 -4.7859 -4.7859 -4.2724 -4.2724 -4.2685 -4.2685 -2.8285 -2.8285 -2.8278 -2.8278 -1.6063 -1.6063 -1.6041 -1.6041 -1.4058 -1.4058 -1.4052 -1.4052 4.9887 4.9887 4.9890 4.9890 5.3618 5.3618 5.3644 5.3644 k = 0.1500 0.3498-0.0000 ( 4570 PWs) bands (ev): -18.0105 -18.0105 -18.0105 -18.0105 -16.2631 -16.2631 -16.2630 -16.2630 -8.1700 -8.1700 -8.1692 -8.1692 -4.7703 -4.7703 -4.7670 -4.7670 -4.2761 -4.2761 -4.2723 -4.2723 -2.8294 -2.8294 -2.8287 -2.8287 -1.5998 -1.5998 -1.5977 -1.5977 -1.3983 -1.3983 -1.3978 -1.3978 4.9735 4.9735 4.9737 4.9737 5.3856 5.3856 5.3885 5.3885 k = 0.1375 0.3498-0.0000 ( 4580 PWs) bands (ev): -18.0119 -18.0119 -18.0118 -18.0118 -16.2638 -16.2638 -16.2638 -16.2638 -8.1723 -8.1723 -8.1716 -8.1716 -4.7522 -4.7522 -4.7490 -4.7490 -4.2797 -4.2797 -4.2759 -4.2759 -2.8301 -2.8301 -2.8295 -2.8295 -1.5941 -1.5941 -1.5923 -1.5923 -1.3906 -1.3906 -1.3903 -1.3903 4.9588 4.9588 4.9590 4.9590 5.4084 5.4084 5.4117 5.4117 k = 0.1250 0.3498-0.0000 ( 4584 PWs) bands (ev): -18.0132 -18.0132 -18.0131 -18.0131 -16.2645 -16.2645 -16.2645 -16.2645 -8.1745 -8.1745 -8.1738 -8.1738 -4.7351 -4.7351 -4.7320 -4.7320 -4.2831 -4.2831 -4.2794 -4.2794 -2.8309 -2.8309 -2.8303 -2.8303 -1.5893 -1.5893 -1.5877 -1.5877 -1.3829 -1.3829 -1.3826 -1.3826 4.9449 4.9449 4.9451 4.9451 5.4300 5.4300 5.4336 5.4336 k = 0.1125 0.3498-0.0000 ( 4588 PWs) bands (ev): -18.0143 -18.0143 -18.0143 -18.0143 -16.2652 -16.2652 -16.2652 -16.2652 -8.1764 -8.1764 -8.1758 -8.1758 -4.7192 -4.7192 -4.7162 -4.7162 -4.2862 -4.2862 -4.2827 -4.2827 -2.8316 -2.8316 -2.8310 -2.8310 -1.5853 -1.5853 -1.5839 -1.5839 -1.3753 -1.3753 -1.3751 -1.3751 4.9318 4.9318 4.9320 4.9320 5.4502 5.4502 5.4543 5.4543 k = 0.1000 0.3498-0.0000 ( 4598 PWs) bands (ev): -18.0154 -18.0154 -18.0154 -18.0154 -16.2658 -16.2658 -16.2658 -16.2658 -8.1782 -8.1782 -8.1776 -8.1776 -4.7046 -4.7046 -4.7017 -4.7017 -4.2891 -4.2891 -4.2858 -4.2858 -2.8322 -2.8322 -2.8317 -2.8317 -1.5820 -1.5820 -1.5807 -1.5807 -1.3679 -1.3679 -1.3678 -1.3678 4.9197 4.9197 4.9199 4.9199 5.4689 5.4689 5.4734 5.4734 k = 0.0875 0.3498-0.0000 ( 4598 PWs) bands (ev): -18.0164 -18.0164 -18.0164 -18.0164 -16.2663 -16.2663 -16.2663 -16.2663 -8.1798 -8.1798 -8.1793 -8.1793 -4.6913 -4.6913 -4.6887 -4.6887 -4.2917 -4.2917 -4.2887 -4.2887 -2.8328 -2.8328 -2.8323 -2.8323 -1.5793 -1.5793 -1.5782 -1.5782 -1.3611 -1.3611 -1.3610 -1.3610 4.9087 4.9087 4.9088 4.9088 5.4859 5.4859 5.4910 5.4910 k = 0.0750 0.3498-0.0000 ( 4600 PWs) bands (ev): -18.0173 -18.0173 -18.0172 -18.0172 -16.2668 -16.2668 -16.2668 -16.2668 -8.1812 -8.1812 -8.1807 -8.1807 -4.6795 -4.6795 -4.6771 -4.6771 -4.2940 -4.2940 -4.2913 -4.2913 -2.8333 -2.8333 -2.8329 -2.8329 -1.5771 -1.5771 -1.5761 -1.5761 -1.3548 -1.3548 -1.3547 -1.3547 4.8989 4.8989 4.8990 4.8990 5.5012 5.5012 5.5068 5.5068 k = 0.0625 0.3498-0.0000 ( 4600 PWs) bands (ev): -18.0180 -18.0180 -18.0180 -18.0180 -16.2672 -16.2672 -16.2672 -16.2672 -8.1823 -8.1823 -8.1820 -8.1820 -4.6693 -4.6693 -4.6672 -4.6672 -4.2960 -4.2960 -4.2936 -4.2936 -2.8337 -2.8337 -2.8334 -2.8334 -1.5753 -1.5753 -1.5745 -1.5745 -1.3492 -1.3492 -1.3492 -1.3492 4.8904 4.8904 4.8905 4.8905 5.5146 5.5146 5.5207 5.5207 k = 0.0500 0.3498-0.0000 ( 4596 PWs) bands (ev): -18.0186 -18.0186 -18.0186 -18.0186 -16.2675 -16.2675 -16.2675 -16.2675 -8.1833 -8.1833 -8.1830 -8.1830 -4.6608 -4.6608 -4.6590 -4.6590 -4.2975 -4.2975 -4.2956 -4.2956 -2.8341 -2.8341 -2.8338 -2.8338 -1.5739 -1.5739 -1.5733 -1.5733 -1.3446 -1.3446 -1.3446 -1.3446 4.8833 4.8833 4.8834 4.8834 5.5262 5.5262 5.5327 5.5327 k = 0.0375 0.3498-0.0000 ( 4598 PWs) bands (ev): -18.0191 -18.0191 -18.0190 -18.0190 -16.2678 -16.2678 -16.2677 -16.2677 -8.1841 -8.1841 -8.1838 -8.1838 -4.6540 -4.6540 -4.6526 -4.6526 -4.2987 -4.2987 -4.2972 -4.2972 -2.8343 -2.8343 -2.8341 -2.8341 -1.5729 -1.5729 -1.5725 -1.5725 -1.3408 -1.3408 -1.3408 -1.3408 4.8777 4.8777 4.8778 4.8778 5.5360 5.5360 5.5425 5.5425 k = 0.0250 0.3498-0.0000 ( 4604 PWs) bands (ev): -18.0194 -18.0194 -18.0194 -18.0194 -16.2679 -16.2679 -16.2679 -16.2679 -8.1846 -8.1846 -8.1844 -8.1844 -4.6490 -4.6490 -4.6481 -4.6481 -4.2995 -4.2995 -4.2985 -4.2985 -2.8345 -2.8345 -2.8344 -2.8344 -1.5722 -1.5722 -1.5719 -1.5719 -1.3381 -1.3381 -1.3381 -1.3381 4.8737 4.8737 4.8737 4.8737 5.5439 5.5439 5.5499 5.5499 k = 0.0125 0.3498-0.0000 ( 4612 PWs) bands (ev): -18.0196 -18.0196 -18.0196 -18.0196 -16.2681 -16.2681 -16.2681 -16.2681 -8.1849 -8.1849 -8.1848 -8.1848 -4.6459 -4.6459 -4.6454 -4.6454 -4.2999 -4.2999 -4.2993 -4.2993 -2.8346 -2.8346 -2.8345 -2.8345 -1.5717 -1.5717 -1.5716 -1.5716 -1.3365 -1.3365 -1.3365 -1.3365 4.8712 4.8712 4.8713 4.8713 5.5499 5.5499 5.5539 5.5539 k = 0.0000 0.3498-0.0000 ( 4616 PWs) bands (ev): -18.0197 -18.0197 -18.0197 -18.0197 -16.2681 -16.2681 -16.2681 -16.2681 -8.1850 -8.1850 -8.1850 -8.1850 -4.6447 -4.6447 -4.6447 -4.6447 -4.2998 -4.2998 -4.2998 -4.2998 -2.8346 -2.8346 -2.8346 -2.8346 -1.5715 -1.5715 -1.5715 -1.5715 -1.3359 -1.3359 -1.3359 -1.3359 4.8704 4.8704 4.8704 4.8704 5.5536 5.5536 5.5536 5.5536 k = 0.0000 0.3498-0.0000 ( 4616 PWs) bands (ev): -18.0197 -18.0197 -18.0197 -18.0197 -16.2681 -16.2681 -16.2681 -16.2681 -8.1850 -8.1850 -8.1850 -8.1850 -4.6447 -4.6447 -4.6447 -4.6447 -4.2998 -4.2998 -4.2998 -4.2998 -2.8346 -2.8346 -2.8346 -2.8346 -1.5715 -1.5715 -1.5715 -1.5715 -1.3359 -1.3359 -1.3359 -1.3359 4.8704 4.8704 4.8704 4.8704 5.5536 5.5536 5.5536 5.5536 k = 0.0000 0.3373-0.0000 ( 4608 PWs) bands (ev): -18.0250 -18.0250 -18.0143 -18.0143 -16.2689 -16.2689 -16.2673 -16.2673 -8.1921 -8.1921 -8.1777 -8.1777 -4.6737 -4.6737 -4.6154 -4.6154 -4.3112 -4.3112 -4.2884 -4.2884 -2.8390 -2.8390 -2.8305 -2.8305 -1.5809 -1.5809 -1.5622 -1.5622 -1.3396 -1.3396 -1.3323 -1.3323 4.8612 4.8612 4.8811 4.8811 5.5513 5.5513 5.5543 5.5543 k = 0.0000 0.3249-0.0000 ( 4610 PWs) bands (ev): -18.0303 -18.0303 -18.0090 -18.0090 -16.2696 -16.2696 -16.2665 -16.2665 -8.1992 -8.1992 -8.1704 -8.1704 -4.7022 -4.7022 -4.5859 -4.5859 -4.3226 -4.3226 -4.2769 -4.2769 -2.8435 -2.8435 -2.8267 -2.8267 -1.5905 -1.5905 -1.5531 -1.5531 -1.3432 -1.3432 -1.3286 -1.3286 4.8534 4.8534 4.8931 4.8931 5.5440 5.5440 5.5516 5.5516 k = 0.0000 0.3124-0.0000 ( 4600 PWs) bands (ev): -18.0356 -18.0356 -18.0038 -18.0038 -16.2704 -16.2704 -16.2658 -16.2658 -8.2061 -8.2061 -8.1631 -8.1631 -4.7303 -4.7303 -4.5561 -4.5561 -4.3338 -4.3338 -4.2655 -4.2655 -2.8481 -2.8481 -2.8232 -2.8232 -1.6001 -1.6001 -1.5441 -1.5441 -1.3468 -1.3468 -1.3250 -1.3250 4.8470 4.8470 4.9065 4.9065 5.5298 5.5298 5.5497 5.5497 k = 0.0000 0.2999-0.0000 ( 4596 PWs) bands (ev): -18.0408 -18.0408 -17.9985 -17.9985 -16.2711 -16.2711 -16.2650 -16.2650 -8.2129 -8.2129 -8.1557 -8.1557 -4.7579 -4.7579 -4.5263 -4.5263 -4.3449 -4.3449 -4.2541 -4.2541 -2.8529 -2.8529 -2.8200 -2.8200 -1.6099 -1.6099 -1.5352 -1.5352 -1.3504 -1.3504 -1.3214 -1.3214 4.8418 4.8418 4.9212 4.9212 5.5131 5.5131 5.5483 5.5483 k = 0.0000 0.2874-0.0000 ( 4592 PWs) bands (ev): -18.0459 -18.0459 -17.9934 -17.9934 -16.2718 -16.2718 -16.2642 -16.2642 -8.2195 -8.2195 -8.1484 -8.1484 -4.7849 -4.7849 -4.4965 -4.4965 -4.3558 -4.3558 -4.2429 -4.2429 -2.8577 -2.8577 -2.8173 -2.8173 -1.6196 -1.6196 -1.5265 -1.5265 -1.3539 -1.3539 -1.3178 -1.3178 4.8380 4.8380 4.9371 4.9371 5.4945 5.4945 5.5472 5.5472 k = 0.0000 0.2749-0.0000 ( 4591 PWs) bands (ev): -18.0510 -18.0510 -17.9883 -17.9883 -16.2725 -16.2725 -16.2634 -16.2634 -8.2260 -8.2260 -8.1411 -8.1411 -4.8112 -4.8112 -4.4668 -4.4668 -4.3666 -4.3666 -4.2317 -4.2317 -2.8625 -2.8625 -2.8150 -2.8150 -1.6295 -1.6295 -1.5180 -1.5180 -1.3573 -1.3573 -1.3143 -1.3143 4.8353 4.8353 4.9543 4.9543 5.4745 5.4745 5.5465 5.5465 k = 0.0000 0.2624-0.0000 ( 4595 PWs) bands (ev): -18.0560 -18.0560 -17.9833 -17.9833 -16.2732 -16.2732 -16.2627 -16.2627 -8.2322 -8.2322 -8.1338 -8.1338 -4.8368 -4.8368 -4.4373 -4.4373 -4.3770 -4.3770 -4.2207 -4.2207 -2.8674 -2.8674 -2.8131 -2.8131 -1.6393 -1.6393 -1.5097 -1.5097 -1.3607 -1.3607 -1.3108 -1.3108 4.8337 4.8337 4.9725 4.9725 5.4532 5.4532 5.5460 5.5460 k = 0.0000 0.2499-0.0000 ( 4587 PWs) bands (ev): -18.0608 -18.0608 -17.9785 -17.9785 -16.2738 -16.2738 -16.2619 -16.2619 -8.2383 -8.2383 -8.1266 -8.1266 -4.8616 -4.8616 -4.4082 -4.4082 -4.3871 -4.3871 -4.2099 -4.2099 -2.8722 -2.8722 -2.8117 -2.8117 -1.6490 -1.6490 -1.5015 -1.5015 -1.3640 -1.3640 -1.3075 -1.3075 4.8331 4.8331 4.9918 4.9918 5.4308 5.4308 5.5457 5.5457 k = 0.0000 0.2374-0.0000 ( 4591 PWs) bands (ev): -18.0656 -18.0656 -17.9737 -17.9737 -16.2745 -16.2745 -16.2612 -16.2612 -8.2441 -8.2441 -8.1196 -8.1196 -4.8856 -4.8856 -4.3975 -4.3975 -4.3789 -4.3789 -4.1993 -4.1993 -2.8769 -2.8769 -2.8108 -2.8108 -1.6587 -1.6587 -1.4935 -1.4935 -1.3672 -1.3672 -1.3041 -1.3041 4.8332 4.8332 5.0119 5.0119 5.4077 5.4077 5.5457 5.5457 k = 0.0000 0.2249-0.0000 ( 4595 PWs) bands (ev): -18.0701 -18.0701 -17.9691 -17.9691 -16.2751 -16.2751 -16.2605 -16.2605 -8.2497 -8.2497 -8.1127 -8.1127 -4.9086 -4.9086 -4.4069 -4.4069 -4.3507 -4.3507 -4.1889 -4.1889 -2.8815 -2.8815 -2.8104 -2.8104 -1.6683 -1.6683 -1.4857 -1.4857 -1.3703 -1.3703 -1.3009 -1.3009 4.8339 4.8339 5.0328 5.0328 5.3842 5.3842 5.5459 5.5459 k = 0.0000 0.2124-0.0000 ( 4603 PWs) bands (ev): -18.0746 -18.0746 -17.9647 -17.9647 -16.2757 -16.2757 -16.2598 -16.2598 -8.2550 -8.2550 -8.1059 -8.1059 -4.9308 -4.9308 -4.4162 -4.4162 -4.3230 -4.3230 -4.1788 -4.1788 -2.8859 -2.8859 -2.8105 -2.8105 -1.6778 -1.6778 -1.4781 -1.4781 -1.3733 -1.3733 -1.2978 -1.2978 4.8351 4.8351 5.0543 5.0543 5.3605 5.3605 5.5462 5.5462 k = 0.0000 0.1999-0.0000 ( 4605 PWs) bands (ev): -18.0788 -18.0788 -17.9605 -17.9605 -16.2762 -16.2762 -16.2591 -16.2591 -8.2601 -8.2601 -8.0994 -8.0994 -4.9520 -4.9520 -4.4250 -4.4250 -4.2961 -4.2961 -4.1689 -4.1689 -2.8902 -2.8902 -2.8111 -2.8111 -1.6870 -1.6870 -1.4707 -1.4707 -1.3762 -1.3762 -1.2948 -1.2948 4.8364 4.8364 5.0763 5.0763 5.3371 5.3371 5.5468 5.5468 k = 0.0000 0.1874-0.0000 ( 4601 PWs) bands (ev): -18.0829 -18.0829 -17.9564 -17.9564 -16.2768 -16.2768 -16.2585 -16.2585 -8.2649 -8.2649 -8.0931 -8.0931 -4.9721 -4.9721 -4.4335 -4.4335 -4.2701 -4.2701 -4.1591 -4.1591 -2.8943 -2.8943 -2.8121 -2.8121 -1.6960 -1.6960 -1.4635 -1.4635 -1.3790 -1.3790 -1.2919 -1.2919 4.8377 4.8377 5.0986 5.0986 5.3143 5.3143 5.5475 5.5475 k = 0.0000 0.1749-0.0000 ( 4597 PWs) bands (ev): -18.0867 -18.0867 -17.9525 -17.9525 -16.2773 -16.2773 -16.2578 -16.2578 -8.2694 -8.2694 -8.0870 -8.0870 -4.9911 -4.9911 -4.4415 -4.4415 -4.2452 -4.2452 -4.1496 -4.1496 -2.8982 -2.8982 -2.8136 -2.8136 -1.7046 -1.7046 -1.4565 -1.4565 -1.3816 -1.3816 -1.2892 -1.2892 4.8386 4.8386 5.1210 5.1210 5.2926 5.2926 5.5483 5.5483 k = 0.0000 0.1624-0.0000 ( 4607 PWs) bands (ev): -18.0904 -18.0904 -17.9489 -17.9489 -16.2778 -16.2778 -16.2572 -16.2572 -8.2737 -8.2737 -8.0812 -8.0812 -5.0090 -5.0090 -4.4491 -4.4491 -4.2218 -4.2218 -4.1401 -4.1401 -2.9019 -2.9019 -2.8155 -2.8155 -1.7130 -1.7130 -1.4499 -1.4499 -1.3841 -1.3841 -1.2866 -1.2866 4.8390 4.8390 5.1434 5.1434 5.2722 5.2722 5.5491 5.5491 k = 0.0000 0.1499-0.0000 ( 4609 PWs) bands (ev): -18.0938 -18.0938 -17.9454 -17.9454 -16.2782 -16.2782 -16.2567 -16.2567 -8.2777 -8.2777 -8.0757 -8.0757 -5.0258 -5.0258 -4.4562 -4.4562 -4.2000 -4.2000 -4.1304 -4.1304 -2.9054 -2.9054 -2.8178 -2.8178 -1.7209 -1.7209 -1.4435 -1.4435 -1.3864 -1.3864 -1.2841 -1.2841 4.8386 4.8386 5.1656 5.1656 5.2537 5.2537 5.5501 5.5501 k = 0.0000 0.1374-0.0000 ( 4603 PWs) bands (ev): -18.0970 -18.0970 -17.9422 -17.9422 -16.2786 -16.2786 -16.2561 -16.2561 -8.2813 -8.2813 -8.0706 -8.0706 -5.0413 -5.0413 -4.4629 -4.4629 -4.1803 -4.1803 -4.1205 -4.1205 -2.9086 -2.9086 -2.8203 -2.8203 -1.7284 -1.7284 -1.4375 -1.4375 -1.3886 -1.3886 -1.2818 -1.2818 4.8374 4.8374 5.1874 5.1874 5.2372 5.2372 5.5511 5.5511 k = 0.0000 0.1249-0.0000 ( 4609 PWs) bands (ev): -18.0999 -18.0999 -17.9393 -17.9393 -16.2790 -16.2790 -16.2557 -16.2557 -8.2847 -8.2847 -8.0658 -8.0658 -5.0557 -5.0557 -4.4690 -4.4690 -4.1632 -4.1632 -4.1099 -4.1099 -2.9116 -2.9116 -2.8230 -2.8230 -1.7354 -1.7354 -1.4318 -1.4318 -1.3906 -1.3906 -1.2797 -1.2797 4.8351 4.8351 5.2085 5.2085 5.2229 5.2229 5.5520 5.5520 k = 0.0000 0.1124-0.0000 ( 4605 PWs) bands (ev): -18.1026 -18.1026 -17.9366 -17.9366 -16.2793 -16.2793 -16.2552 -16.2552 -8.2878 -8.2878 -8.0614 -8.0614 -5.0687 -5.0687 -4.4746 -4.4746 -4.1489 -4.1489 -4.0986 -4.0986 -2.9143 -2.9143 -2.8258 -2.8258 -1.7419 -1.7419 -1.4265 -1.4265 -1.3924 -1.3924 -1.2777 -1.2777 4.8319 4.8319 5.2108 5.2108 5.2290 5.2290 5.5529 5.5529 k = 0.0000 0.1000-0.0000 ( 4597 PWs) bands (ev): -18.1051 -18.1051 -17.9341 -17.9341 -16.2797 -16.2797 -16.2548 -16.2548 -8.2905 -8.2905 -8.0574 -8.0574 -5.0805 -5.0805 -4.4796 -4.4796 -4.1374 -4.1374 -4.0866 -4.0866 -2.9167 -2.9167 -2.8287 -2.8287 -1.7478 -1.7478 -1.4217 -1.4217 -1.3941 -1.3941 -1.2760 -1.2760 4.8279 4.8279 5.2012 5.2012 5.2483 5.2483 5.5537 5.5537 k = 0.0000 0.0875-0.0000 ( 4597 PWs) bands (ev): -18.1072 -18.1072 -17.9319 -17.9319 -16.2799 -16.2799 -16.2544 -16.2544 -8.2930 -8.2930 -8.0538 -8.0538 -5.0909 -5.0909 -4.4841 -4.4841 -4.1285 -4.1285 -4.0744 -4.0744 -2.9188 -2.9188 -2.8315 -2.8315 -1.7532 -1.7532 -1.4173 -1.4173 -1.3955 -1.3955 -1.2744 -1.2744 4.8232 4.8232 5.1936 5.1936 5.2664 5.2664 5.5543 5.5543 k = 0.0000 0.0750-0.0000 ( 4597 PWs) bands (ev): -18.1091 -18.1091 -17.9300 -17.9300 -16.2802 -16.2802 -16.2541 -16.2541 -8.2951 -8.2951 -8.0507 -8.0507 -5.1000 -5.1000 -4.4880 -4.4880 -4.1214 -4.1214 -4.0629 -4.0629 -2.9207 -2.9207 -2.8342 -2.8342 -1.7578 -1.7578 -1.4134 -1.4134 -1.3968 -1.3968 -1.2730 -1.2730 4.8182 4.8182 5.1879 5.1879 5.2830 5.2830 5.5547 5.5547 k = 0.0000 0.0625-0.0000 ( 4595 PWs) bands (ev): -18.1107 -18.1107 -17.9284 -17.9284 -16.2804 -16.2804 -16.2538 -16.2538 -8.2969 -8.2969 -8.0480 -8.0480 -5.1078 -5.1078 -4.4913 -4.4913 -4.1159 -4.1159 -4.0523 -4.0523 -2.9223 -2.9223 -2.8366 -2.8366 -1.7619 -1.7619 -1.4101 -1.4101 -1.3979 -1.3979 -1.2718 -1.2718 4.8133 4.8133 5.1837 5.1837 5.2977 5.2977 5.5547 5.5547 k = 0.0000 0.0500-0.0000 ( 4595 PWs) bands (ev): -18.1121 -18.1121 -17.9271 -17.9271 -16.2806 -16.2806 -16.2536 -16.2536 -8.2983 -8.2983 -8.0458 -8.0458 -5.1141 -5.1141 -4.4940 -4.4940 -4.1117 -4.1117 -4.0433 -4.0433 -2.9236 -2.9236 -2.8387 -2.8387 -1.7652 -1.7652 -1.4073 -1.4073 -1.3988 -1.3988 -1.2708 -1.2708 4.8087 4.8087 5.1809 5.1809 5.3104 5.3104 5.5542 5.5542 k = 0.0000 0.0375-0.0000 ( 4595 PWs) bands (ev): -18.1131 -18.1131 -17.9261 -17.9261 -16.2807 -16.2807 -16.2534 -16.2534 -8.2995 -8.2995 -8.0440 -8.0440 -5.1191 -5.1191 -4.4962 -4.4962 -4.1085 -4.1085 -4.0361 -4.0361 -2.9246 -2.9246 -2.8405 -2.8405 -1.7678 -1.7678 -1.4052 -1.4052 -1.3995 -1.3995 -1.2701 -1.2701 4.8048 4.8048 5.1790 5.1790 5.3207 5.3207 5.5534 5.5534 k = 0.0000 0.0250-0.0000 ( 4605 PWs) bands (ev): -18.1138 -18.1138 -17.9253 -17.9253 -16.2808 -16.2808 -16.2533 -16.2533 -8.3003 -8.3003 -8.0428 -8.0428 -5.1227 -5.1227 -4.4977 -4.4977 -4.1063 -4.1063 -4.0308 -4.0308 -2.9254 -2.9254 -2.8418 -2.8418 -1.7696 -1.7696 -1.4036 -1.4036 -1.4000 -1.4000 -1.2695 -1.2695 4.8018 4.8018 5.1778 5.1778 5.3283 5.3283 5.5523 5.5523 k = 0.0000 0.0125-0.0000 ( 4609 PWs) bands (ev): -18.1143 -18.1143 -17.9249 -17.9249 -16.2808 -16.2808 -16.2532 -16.2532 -8.3008 -8.3008 -8.0421 -8.0421 -5.1248 -5.1248 -4.4986 -4.4986 -4.1050 -4.1050 -4.0275 -4.0275 -2.9258 -2.9258 -2.8426 -2.8426 -1.7708 -1.7708 -1.4026 -1.4026 -1.4003 -1.4003 -1.2692 -1.2692 4.7999 4.7999 5.1772 5.1772 5.3330 5.3330 5.5514 5.5514 k = 0.0000 0.0000 0.0000 ( 4601 PWs) bands (ev): -18.1144 -18.1144 -17.9247 -17.9247 -16.2809 -16.2809 -16.2532 -16.2532 -8.3010 -8.3010 -8.0418 -8.0418 -5.1255 -5.1255 -4.4989 -4.4989 -4.1046 -4.1046 -4.0265 -4.0265 -2.9259 -2.9259 -2.8428 -2.8428 -1.7712 -1.7712 -1.4023 -1.4023 -1.4004 -1.4004 -1.2691 -1.2691 4.7993 4.7993 5.1770 5.1770 5.3346 5.3346 5.5511 5.5511 k = 0.0000 0.0000 0.0000 ( 4601 PWs) bands (ev): -18.1144 -18.1144 -17.9247 -17.9247 -16.2809 -16.2809 -16.2532 -16.2532 -8.3010 -8.3010 -8.0418 -8.0418 -5.1255 -5.1255 -4.4989 -4.4989 -4.1046 -4.1046 -4.0265 -4.0265 -2.9259 -2.9259 -2.8428 -2.8428 -1.7712 -1.7712 -1.4023 -1.4023 -1.4004 -1.4004 -1.2691 -1.2691 4.7993 4.7993 5.1770 5.1770 5.3346 5.3346 5.5511 5.5511 k = 0.0000 0.0000 0.0124 ( 4611 PWs) bands (ev): -18.1142 -18.1142 -17.9247 -17.9247 -16.2811 -16.2811 -16.2533 -16.2533 -8.3003 -8.3003 -8.0411 -8.0411 -5.1249 -5.1249 -4.4986 -4.4986 -4.1048 -4.1048 -4.0271 -4.0271 -2.9274 -2.9274 -2.8443 -2.8443 -1.7717 -1.7717 -1.4025 -1.4025 -1.4009 -1.4009 -1.2694 -1.2694 4.8017 4.8017 5.1744 5.1744 5.3403 5.3403 5.5526 5.5526 k = 0.0000 0.0000 0.0247 ( 4613 PWs) bands (ev): -18.1136 -18.1136 -17.9247 -17.9247 -16.2819 -16.2819 -16.2538 -16.2538 -8.2982 -8.2982 -8.0389 -8.0389 -5.1231 -5.1231 -4.4975 -4.4975 -4.1052 -4.1052 -4.0288 -4.0288 -2.9318 -2.9318 -2.8488 -2.8488 -1.7731 -1.7731 -1.4036 -1.4036 -1.4019 -1.4019 -1.2705 -1.2705 4.8090 4.8090 5.1679 5.1679 5.3563 5.3563 5.5563 5.5563 k = 0.0000 0.0000 0.0371 ( 4605 PWs) bands (ev): -18.1127 -18.1127 -17.9247 -17.9247 -16.2831 -16.2831 -16.2546 -16.2546 -8.2947 -8.2947 -8.0353 -8.0353 -5.1201 -5.1201 -4.4958 -4.4958 -4.1059 -4.1059 -4.0318 -4.0318 -2.9391 -2.9391 -2.8561 -2.8561 -1.7755 -1.7755 -1.4064 -1.4064 -1.4025 -1.4025 -1.2722 -1.2722 4.8210 4.8210 5.1596 5.1596 5.3802 5.3802 5.5604 5.5604 k = 0.0000 0.0000 0.0495 ( 4611 PWs) bands (ev): -18.1113 -18.1113 -17.9248 -17.9248 -16.2849 -16.2849 -16.2557 -16.2557 -8.2898 -8.2898 -8.0303 -8.0303 -5.1159 -5.1159 -4.4934 -4.4934 -4.1070 -4.1070 -4.0358 -4.0358 -2.9492 -2.9492 -2.8663 -2.8663 -1.7788 -1.7788 -1.4105 -1.4105 -1.4031 -1.4031 -1.2747 -1.2747 4.8377 4.8377 5.1515 5.1515 5.4100 5.4100 5.5649 5.5649 k = 0.0000 0.0000 0.0619 ( 4615 PWs) bands (ev): -18.1096 -18.1096 -17.9248 -17.9248 -16.2870 -16.2870 -16.2571 -16.2571 -8.2837 -8.2837 -8.0240 -8.0240 -5.1106 -5.1106 -4.4903 -4.4903 -4.1085 -4.1085 -4.0409 -4.0409 -2.9619 -2.9619 -2.8791 -2.8791 -1.7827 -1.7827 -1.4157 -1.4157 -1.4039 -1.4039 -1.2778 -1.2778 4.8589 4.8589 5.1448 5.1448 5.4442 5.4442 5.5706 5.5706 k = 0.0000 0.0000 0.0742 ( 4615 PWs) bands (ev): -18.1075 -18.1075 -17.9248 -17.9248 -16.2895 -16.2895 -16.2588 -16.2588 -8.2764 -8.2764 -8.0164 -8.0164 -5.1041 -5.1041 -4.4866 -4.4866 -4.1105 -4.1105 -4.0469 -4.0469 -2.9771 -2.9771 -2.8945 -2.8945 -1.7872 -1.7872 -1.4218 -1.4218 -1.4052 -1.4052 -1.2817 -1.2817 4.8845 4.8845 5.1402 5.1402 5.4820 5.4820 5.5780 5.5780 k = 0.0000 0.0000 0.0866 ( 4623 PWs) bands (ev): -18.1051 -18.1051 -17.9249 -17.9249 -16.2924 -16.2924 -16.2608 -16.2608 -8.2679 -8.2679 -8.0076 -8.0076 -5.0965 -5.0965 -4.4823 -4.4823 -4.1131 -4.1131 -4.0536 -4.0536 -2.9946 -2.9946 -2.9122 -2.9122 -1.7921 -1.7921 -1.4287 -1.4287 -1.4068 -1.4068 -1.2862 -1.2862 4.9143 4.9143 5.1380 5.1380 5.5226 5.5226 5.5872 5.5872 k = 0.0000 0.0000 0.0990 ( 4619 PWs) bands (ev): -18.1023 -18.1023 -17.9251 -17.9251 -16.2955 -16.2955 -16.2631 -16.2631 -8.2583 -8.2583 -7.9977 -7.9977 -5.0879 -5.0879 -4.4774 -4.4774 -4.1167 -4.1167 -4.0609 -4.0609 -3.0141 -3.0141 -2.9320 -2.9320 -1.7973 -1.7973 -1.4363 -1.4363 -1.4089 -1.4089 -1.2914 -1.2914 4.9480 4.9480 5.1384 5.1384 5.5654 5.5654 5.5985 5.5985 k = 0.0000 0.0000 0.1114 ( 4623 PWs) bands (ev): -18.0993 -18.0993 -17.9252 -17.9252 -16.2989 -16.2989 -16.2657 -16.2657 -8.2478 -8.2478 -7.9869 -7.9869 -5.0782 -5.0782 -4.4720 -4.4720 -4.1213 -4.1213 -4.0684 -4.0684 -3.0353 -3.0353 -2.9537 -2.9537 -1.8026 -1.8026 -1.4444 -1.4444 -1.4116 -1.4116 -1.2972 -1.2972 4.9854 4.9854 5.1413 5.1413 5.6077 5.6077 5.6141 5.6141 k = 0.0000 0.0000 0.1237 ( 4615 PWs) bands (ev): -18.0960 -18.0960 -17.9254 -17.9254 -16.3025 -16.3025 -16.2685 -16.2685 -8.2364 -8.2364 -7.9752 -7.9752 -5.0675 -5.0675 -4.4660 -4.4660 -4.1275 -4.1275 -4.0757 -4.0757 -3.0581 -3.0581 -2.9770 -2.9770 -1.8078 -1.8078 -1.4529 -1.4529 -1.4149 -1.4149 -1.3036 -1.3036 5.0263 5.0263 5.1467 5.1467 5.6255 5.6255 5.6574 5.6574 k = 0.0000 0.0000 0.1361 ( 4613 PWs) bands (ev): -18.0924 -18.0924 -17.9257 -17.9257 -16.3061 -16.3061 -16.2716 -16.2716 -8.2243 -8.2243 -7.9628 -7.9628 -5.0559 -5.0559 -4.4596 -4.4596 -4.1354 -4.1354 -4.0824 -4.0824 -3.0820 -3.0820 -3.0017 -3.0017 -1.8128 -1.8128 -1.4618 -1.4618 -1.4187 -1.4187 -1.3105 -1.3105 5.0702 5.0702 5.1545 5.1545 5.6418 5.6418 5.7047 5.7047 k = 0.0000 0.0000 0.1485 ( 4613 PWs) bands (ev): -18.0886 -18.0886 -17.9261 -17.9261 -16.3099 -16.3099 -16.2749 -16.2749 -8.2117 -8.2117 -7.9498 -7.9498 -5.0435 -5.0435 -4.4528 -4.4528 -4.1453 -4.1453 -4.0885 -4.0885 -3.1069 -3.1069 -3.0273 -3.0273 -1.8175 -1.8175 -1.4707 -1.4707 -1.4232 -1.4232 -1.3179 -1.3179 5.1169 5.1169 5.1645 5.1645 5.6593 5.6593 5.7528 5.7528 k = 0.0000 0.0000 0.1608 ( 4603 PWs) bands (ev): -18.0847 -18.0847 -17.9266 -17.9266 -16.3137 -16.3137 -16.2783 -16.2783 -8.1986 -8.1986 -7.9364 -7.9364 -5.0303 -5.0303 -4.4456 -4.4456 -4.1569 -4.1569 -4.0938 -4.0938 -3.1323 -3.1323 -3.0537 -3.0537 -1.8219 -1.8219 -1.4797 -1.4797 -1.4283 -1.4283 -1.3256 -1.3256 5.1660 5.1660 5.1765 5.1765 5.6779 5.6779 5.8012 5.8012 k = 0.0000 0.0000 0.1732 ( 4603 PWs) bands (ev): -18.0805 -18.0805 -17.9271 -17.9271 -16.3174 -16.3174 -16.2819 -16.2819 -8.1853 -8.1853 -7.9227 -7.9227 -5.0164 -5.0164 -4.4381 -4.4381 -4.1701 -4.1701 -4.0985 -4.0985 -3.1580 -3.1580 -3.0805 -3.0805 -1.8257 -1.8257 -1.4885 -1.4885 -1.4340 -1.4340 -1.3337 -1.3337 5.1899 5.1899 5.2172 5.2172 5.6973 5.6973 5.8494 5.8494 k = 0.0000 0.0000 0.1856 ( 4607 PWs) bands (ev): -18.0763 -18.0763 -17.9278 -17.9278 -16.3211 -16.3211 -16.2856 -16.2856 -8.1719 -8.1719 -7.9090 -7.9090 -5.0020 -5.0020 -4.4305 -4.4305 -4.1846 -4.1846 -4.1028 -4.1028 -3.1836 -3.1836 -3.1074 -3.1074 -1.8290 -1.8290 -1.4972 -1.4972 -1.4401 -1.4401 -1.3419 -1.3419 5.2048 5.2048 5.2699 5.2699 5.7172 5.7172 5.8970 5.8970 k = 0.0000 0.0000 0.1980 ( 4603 PWs) bands (ev): -18.0720 -18.0720 -17.9285 -17.9285 -16.3246 -16.3246 -16.2892 -16.2892 -8.1585 -8.1585 -7.8953 -7.8953 -4.9871 -4.9871 -4.4227 -4.4227 -4.2000 -4.2000 -4.1069 -4.1069 -3.2087 -3.2087 -3.1340 -3.1340 -1.8317 -1.8317 -1.5055 -1.5055 -1.4467 -1.4467 -1.3502 -1.3502 5.2207 5.2207 5.3236 5.3236 5.7373 5.7373 5.9435 5.9435 k = 0.0000 0.0000 0.2103 ( 4602 PWs) bands (ev): -18.0678 -18.0678 -17.9294 -17.9294 -16.3280 -16.3280 -16.2929 -16.2929 -8.1454 -8.1454 -7.8819 -7.8819 -4.9720 -4.9720 -4.4148 -4.4148 -4.2160 -4.2160 -4.1108 -4.1108 -3.2332 -3.2332 -3.1600 -3.1600 -1.8338 -1.8338 -1.5133 -1.5133 -1.4535 -1.4535 -1.3584 -1.3584 5.2372 5.2372 5.3780 5.3780 5.7573 5.7573 5.9885 5.9885 k = 0.0000 0.0000 0.2227 ( 4600 PWs) bands (ev): -18.0635 -18.0635 -17.9303 -17.9303 -16.3312 -16.3312 -16.2965 -16.2965 -8.1327 -8.1327 -7.8690 -7.8690 -4.9567 -4.9567 -4.4070 -4.4070 -4.2323 -4.2323 -4.1146 -4.1146 -3.2566 -3.2566 -3.1851 -3.1851 -1.8354 -1.8354 -1.5207 -1.5207 -1.4605 -1.4605 -1.3666 -1.3666 5.2540 5.2540 5.4323 5.4323 5.7769 5.7769 6.0313 6.0313 k = 0.0000 0.0000 0.2351 ( 4588 PWs) bands (ev): -18.0594 -18.0594 -17.9313 -17.9313 -16.3341 -16.3341 -16.3000 -16.3000 -8.1205 -8.1205 -7.8566 -7.8566 -4.9415 -4.9415 -4.3994 -4.3994 -4.2487 -4.2487 -4.1183 -4.1183 -3.2788 -3.2788 -3.2089 -3.2089 -1.8364 -1.8364 -1.5275 -1.5275 -1.4675 -1.4675 -1.3744 -1.3744 5.2707 5.2707 5.4859 5.4859 5.7958 5.7958 6.0711 6.0711 k = 0.0000 0.0000 0.2474 ( 4582 PWs) bands (ev): -18.0554 -18.0554 -17.9323 -17.9323 -16.3368 -16.3368 -16.3034 -16.3034 -8.1091 -8.1091 -7.8450 -7.8450 -4.9265 -4.9265 -4.3920 -4.3920 -4.2648 -4.2648 -4.1219 -4.1219 -3.2993 -3.2993 -3.2312 -3.2312 -1.8369 -1.8369 -1.5337 -1.5337 -1.4744 -1.4744 -1.3818 -1.3818 5.2870 5.2870 5.5380 5.5380 5.8136 5.8136 6.1064 6.1064 k = 0.0000 0.0000 0.2598 ( 4586 PWs) bands (ev): -18.0516 -18.0516 -17.9334 -17.9334 -16.3392 -16.3392 -16.3065 -16.3065 -8.0987 -8.0987 -7.8344 -7.8344 -4.9122 -4.9122 -4.3850 -4.3850 -4.2804 -4.2804 -4.1254 -4.1254 -3.3181 -3.3181 -3.2517 -3.2517 -1.8371 -1.8371 -1.5391 -1.5391 -1.4811 -1.4811 -1.3888 -1.3888 5.3023 5.3023 5.5879 5.5879 5.8302 5.8302 6.1354 6.1354 k = 0.0000 0.0000 0.2722 ( 4590 PWs) bands (ev): -18.0482 -18.0482 -17.9344 -17.9344 -16.3413 -16.3413 -16.3093 -16.3093 -8.0892 -8.0892 -7.8248 -7.8248 -4.8987 -4.8987 -4.3786 -4.3786 -4.2950 -4.2950 -4.1287 -4.1287 -3.3348 -3.3348 -3.2701 -3.2701 -1.8369 -1.8369 -1.5439 -1.5439 -1.4873 -1.4873 -1.3951 -1.3951 5.3165 5.3165 5.6344 5.6344 5.8452 5.8452 6.1587 6.1587 k = 0.0000 0.0000 0.2846 ( 4598 PWs) bands (ev): -18.0451 -18.0451 -17.9354 -17.9354 -16.3430 -16.3430 -16.3118 -16.3118 -8.0810 -8.0810 -7.8165 -7.8165 -4.8864 -4.8864 -4.3728 -4.3728 -4.3084 -4.3084 -4.1317 -4.1317 -3.3492 -3.3492 -3.2862 -3.2862 -1.8365 -1.8365 -1.5480 -1.5480 -1.4929 -1.4929 -1.4007 -1.4007 5.3291 5.3291 5.6767 5.6767 5.8583 5.8583 6.1778 6.1778 k = 0.0000 0.0000 0.2969 ( 4602 PWs) bands (ev): -18.0424 -18.0424 -17.9363 -17.9363 -16.3445 -16.3445 -16.3139 -16.3139 -8.0741 -8.0741 -7.8095 -7.8095 -4.8757 -4.8757 -4.3678 -4.3678 -4.3200 -4.3200 -4.1343 -4.1343 -3.3613 -3.3613 -3.2996 -3.2996 -1.8360 -1.8360 -1.5513 -1.5513 -1.4978 -1.4978 -1.4054 -1.4054 5.3399 5.3399 5.7134 5.7134 5.8694 5.8694 6.1935 6.1935 k = 0.0000 0.0000 0.3093 ( 4600 PWs) bands (ev): -18.0402 -18.0402 -17.9371 -17.9371 -16.3456 -16.3456 -16.3156 -16.3156 -8.0686 -8.0686 -7.8039 -7.8039 -4.8668 -4.8668 -4.3637 -4.3637 -4.3296 -4.3296 -4.1365 -4.1365 -3.3708 -3.3708 -3.3103 -3.3103 -1.8355 -1.8355 -1.5538 -1.5538 -1.5017 -1.5017 -1.4092 -1.4092 5.3485 5.3485 5.7436 5.7436 5.8782 5.8782 6.2058 6.2058 k = 0.0000 0.0000 0.3217 ( 4600 PWs) bands (ev): -18.0387 -18.0387 -17.9377 -17.9377 -16.3464 -16.3464 -16.3169 -16.3169 -8.0647 -8.0647 -7.7999 -7.7999 -4.8602 -4.8602 -4.3607 -4.3607 -4.3367 -4.3367 -4.1382 -4.1382 -3.3776 -3.3776 -3.3180 -3.3180 -1.8350 -1.8350 -1.5557 -1.5557 -1.5046 -1.5046 -1.4119 -1.4119 5.3549 5.3549 5.7660 5.7660 5.8846 5.8846 6.2146 6.2146 k = 0.0000 0.0000 0.3341 ( 4596 PWs) bands (ev): -18.0377 -18.0377 -17.9380 -17.9380 -16.3469 -16.3469 -16.3177 -16.3177 -8.0622 -8.0622 -7.7974 -7.7974 -4.8561 -4.8561 -4.3589 -4.3589 -4.3412 -4.3412 -4.1392 -4.1392 -3.3818 -3.3818 -3.3227 -3.3227 -1.8347 -1.8347 -1.5568 -1.5568 -1.5064 -1.5064 -1.4136 -1.4136 5.3587 5.3587 5.7799 5.7799 5.8885 5.8885 6.2199 6.2199 k = 0.0000 0.0000 0.3464 ( 4592 PWs) bands (ev): -18.0373 -18.0373 -17.9382 -17.9382 -16.3470 -16.3470 -16.3179 -16.3179 -8.0614 -8.0614 -7.7966 -7.7966 -4.8548 -4.8548 -4.3582 -4.3582 -4.3427 -4.3427 -4.1395 -4.1395 -3.3832 -3.3832 -3.3243 -3.3243 -1.8346 -1.8346 -1.5571 -1.5571 -1.5070 -1.5070 -1.4142 -1.4142 5.3600 5.3600 5.7846 5.7846 5.8898 5.8898 6.2217 6.2217 k = 0.0000 0.0000 0.3464 ( 4592 PWs) bands (ev): -18.0373 -18.0373 -17.9382 -17.9382 -16.3470 -16.3470 -16.3179 -16.3179 -8.0614 -8.0614 -7.7966 -7.7966 -4.8548 -4.8548 -4.3582 -4.3582 -4.3427 -4.3427 -4.1395 -4.1395 -3.3832 -3.3832 -3.3243 -3.3243 -1.8346 -1.8346 -1.5571 -1.5571 -1.5070 -1.5070 -1.4142 -1.4142 5.3600 5.3600 5.7846 5.7846 5.8898 5.8898 6.2217 6.2217 k = 0.0125-0.0000 0.3464 ( 4592 PWs) bands (ev): -18.0372 -18.0372 -17.9381 -17.9381 -16.3470 -16.3470 -16.3179 -16.3179 -8.0613 -8.0613 -7.7966 -7.7966 -4.8544 -4.8544 -4.3591 -4.3591 -4.3426 -4.3426 -4.1407 -4.1407 -3.3830 -3.3830 -3.3240 -3.3240 -1.8347 -1.8347 -1.5580 -1.5580 -1.5073 -1.5073 -1.4150 -1.4150 5.3604 5.3604 5.7853 5.7853 5.8902 5.8902 6.2207 6.2207 k = 0.0250-0.0000 0.3464 ( 4592 PWs) bands (ev): -18.0369 -18.0369 -17.9380 -17.9380 -16.3468 -16.3468 -16.3178 -16.3178 -8.0607 -8.0607 -7.7967 -7.7967 -4.8533 -4.8533 -4.3615 -4.3615 -4.3426 -4.3426 -4.1440 -4.1440 -3.3825 -3.3825 -3.3232 -3.3232 -1.8349 -1.8349 -1.5605 -1.5605 -1.5082 -1.5082 -1.4175 -1.4175 5.3616 5.3616 5.7873 5.7873 5.8917 5.8917 6.2176 6.2176 k = 0.0375-0.0000 0.3464 ( 4596 PWs) bands (ev): -18.0364 -18.0364 -17.9378 -17.9378 -16.3466 -16.3466 -16.3177 -16.3177 -8.0599 -8.0599 -7.7968 -7.7968 -4.8515 -4.8515 -4.3656 -4.3656 -4.3424 -4.3424 -4.1496 -4.1496 -3.3816 -3.3816 -3.3219 -3.3219 -1.8351 -1.8351 -1.5647 -1.5647 -1.5096 -1.5096 -1.4216 -1.4216 5.3636 5.3636 5.7900 5.7900 5.8945 5.8945 6.2126 6.2126 k = 0.0500-0.0000 0.3464 ( 4594 PWs) bands (ev): -18.0356 -18.0356 -17.9376 -17.9376 -16.3463 -16.3463 -16.3175 -16.3175 -8.0587 -8.0587 -7.7969 -7.7969 -4.8489 -4.8489 -4.3712 -4.3712 -4.3423 -4.3423 -4.1573 -4.1573 -3.3804 -3.3804 -3.3200 -3.3200 -1.8355 -1.8355 -1.5705 -1.5705 -1.5116 -1.5116 -1.4273 -1.4273 5.3664 5.3664 5.7926 5.7926 5.8994 5.8994 6.2055 6.2055 k = 0.0625-0.0000 0.3464 ( 4594 PWs) bands (ev): -18.0347 -18.0347 -17.9373 -17.9373 -16.3460 -16.3460 -16.3173 -16.3173 -8.0571 -8.0571 -7.7970 -7.7970 -4.8457 -4.8457 -4.3784 -4.3784 -4.3421 -4.3421 -4.1671 -4.1671 -3.3789 -3.3789 -3.3177 -3.3177 -1.8359 -1.8359 -1.5779 -1.5779 -1.5142 -1.5142 -1.4344 -1.4344 5.3699 5.3699 5.7943 5.7943 5.9073 5.9073 6.1966 6.1966 k = 0.0750-0.0000 0.3464 ( 4592 PWs) bands (ev): -18.0335 -18.0335 -17.9370 -17.9370 -16.3455 -16.3455 -16.3171 -16.3171 -8.0553 -8.0553 -7.7972 -7.7972 -4.8417 -4.8417 -4.3871 -4.3871 -4.3420 -4.3420 -4.1788 -4.1788 -3.3771 -3.3771 -3.3150 -3.3150 -1.8365 -1.8365 -1.5868 -1.5868 -1.5176 -1.5176 -1.4429 -1.4429 5.3743 5.3743 5.7943 5.7943 5.9187 5.9187 6.1858 6.1858 k = 0.0875-0.0000 0.3464 ( 4596 PWs) bands (ev): -18.0322 -18.0322 -17.9365 -17.9365 -16.3450 -16.3450 -16.3168 -16.3168 -8.0531 -8.0531 -7.7974 -7.7974 -4.8370 -4.8370 -4.3972 -4.3972 -4.3419 -4.3419 -4.1923 -4.1923 -3.3749 -3.3749 -3.3119 -3.3119 -1.8371 -1.8371 -1.5971 -1.5971 -1.5218 -1.5218 -1.4526 -1.4526 5.3794 5.3794 5.7921 5.7921 5.9338 5.9338 6.1733 6.1733 k = 0.1000-0.0000 0.3464 ( 4600 PWs) bands (ev): -18.0307 -18.0307 -17.9361 -17.9361 -16.3444 -16.3444 -16.3165 -16.3165 -8.0506 -8.0506 -7.7977 -7.7977 -4.8317 -4.8317 -4.4086 -4.4086 -4.3420 -4.3420 -4.2074 -4.2074 -3.3725 -3.3725 -3.3084 -3.3084 -1.8377 -1.8377 -1.6088 -1.6088 -1.5269 -1.5269 -1.4631 -1.4631 5.3852 5.3852 5.7879 5.7879 5.9524 5.9524 6.1592 6.1592 k = 0.1125-0.0000 0.3464 ( 4598 PWs) bands (ev): -18.0290 -18.0290 -17.9356 -17.9356 -16.3437 -16.3437 -16.3161 -16.3161 -8.0477 -8.0477 -7.7981 -7.7981 -4.8256 -4.8256 -4.4212 -4.4212 -4.3422 -4.3422 -4.2239 -4.2239 -3.3698 -3.3698 -3.3047 -3.3047 -1.8384 -1.8384 -1.6218 -1.6218 -1.5333 -1.5333 -1.4743 -1.4743 5.3918 5.3918 5.7817 5.7817 5.9740 5.9740 6.1437 6.1437 k = 0.1250-0.0000 0.3464 ( 4598 PWs) bands (ev): -18.0271 -18.0271 -17.9350 -17.9350 -16.3430 -16.3430 -16.3157 -16.3157 -8.0446 -8.0446 -7.7985 -7.7985 -4.8190 -4.8190 -4.4349 -4.4349 -4.3429 -4.3429 -4.2415 -4.2415 -3.3668 -3.3668 -3.3007 -3.3007 -1.8392 -1.8392 -1.6359 -1.6359 -1.5412 -1.5412 -1.4856 -1.4856 5.3991 5.3991 5.7740 5.7740 5.9980 5.9980 6.1268 6.1268 k = 0.1375-0.0000 0.3464 ( 4602 PWs) bands (ev): -18.0250 -18.0250 -17.9344 -17.9344 -16.3421 -16.3421 -16.3153 -16.3153 -8.0412 -8.0412 -7.7989 -7.7989 -4.8117 -4.8117 -4.4496 -4.4496 -4.3442 -4.3442 -4.2599 -4.2599 -3.3636 -3.3636 -3.2965 -3.2965 -1.8399 -1.8399 -1.6511 -1.6511 -1.5510 -1.5510 -1.4967 -1.4967 5.4072 5.4072 5.7650 5.7650 6.0239 6.0239 6.1087 6.1087 k = 0.1500-0.0000 0.3464 ( 4602 PWs) bands (ev): -18.0227 -18.0227 -17.9338 -17.9338 -16.3413 -16.3413 -16.3149 -16.3149 -8.0375 -8.0375 -7.7995 -7.7995 -4.8038 -4.8038 -4.4653 -4.4653 -4.3469 -4.3469 -4.2782 -4.2782 -3.3601 -3.3601 -3.2921 -3.2921 -1.8407 -1.8407 -1.6673 -1.6673 -1.5629 -1.5629 -1.5070 -1.5070 5.4159 5.4159 5.7550 5.7550 6.0508 6.0508 6.0899 6.0899 k = 0.1625-0.0000 0.3464 ( 4604 PWs) bands (ev): -18.0204 -18.0204 -17.9332 -17.9332 -16.3403 -16.3403 -16.3144 -16.3144 -8.0335 -8.0335 -7.8001 -7.8001 -4.7953 -4.7953 -4.4817 -4.4817 -4.3519 -4.3519 -4.2952 -4.2952 -3.3565 -3.3565 -3.2876 -3.2876 -1.8414 -1.8414 -1.6842 -1.6842 -1.5770 -1.5770 -1.5165 -1.5165 5.4253 5.4253 5.7441 5.7441 6.0655 6.0655 6.0833 6.0833 k = 0.1750-0.0000 0.3464 ( 4616 PWs) bands (ev): -18.0178 -18.0178 -17.9326 -17.9326 -16.3393 -16.3393 -16.3139 -16.3139 -8.0292 -8.0292 -7.8008 -7.8008 -4.7863 -4.7863 -4.4988 -4.4988 -4.3613 -4.3613 -4.3088 -4.3088 -3.3526 -3.3526 -3.2831 -3.2831 -1.8421 -1.8421 -1.7018 -1.7018 -1.5932 -1.5932 -1.5254 -1.5254 5.4354 5.4354 5.7325 5.7325 6.0465 6.0465 6.1102 6.1102 k = 0.1875-0.0000 0.3464 ( 4616 PWs) bands (ev): -18.0152 -18.0152 -17.9320 -17.9320 -16.3383 -16.3383 -16.3135 -16.3135 -8.0247 -8.0247 -7.8017 -7.8017 -4.7767 -4.7767 -4.5164 -4.5164 -4.3763 -4.3763 -4.3178 -4.3178 -3.3485 -3.3485 -3.2785 -3.2785 -1.8428 -1.8428 -1.7199 -1.7199 -1.6109 -1.6109 -1.5337 -1.5337 5.4461 5.4461 5.7205 5.7205 6.0248 6.0248 6.1392 6.1392 k = 0.2000-0.0000 0.3464 ( 4624 PWs) bands (ev): -18.0124 -18.0124 -17.9314 -17.9314 -16.3372 -16.3372 -16.3130 -16.3130 -8.0200 -8.0200 -7.8026 -7.8026 -4.7667 -4.7667 -4.5344 -4.5344 -4.3957 -4.3957 -4.3230 -4.3230 -3.3443 -3.3443 -3.2739 -3.2739 -1.8434 -1.8434 -1.7383 -1.7383 -1.6299 -1.6299 -1.5417 -1.5417 5.4574 5.4574 5.7080 5.7080 6.0023 6.0023 6.1679 6.1679 k = 0.2125-0.0000 0.3464 ( 4612 PWs) bands (ev): -18.0095 -18.0095 -17.9308 -17.9308 -16.3361 -16.3361 -16.3125 -16.3125 -8.0150 -8.0150 -7.8036 -7.8036 -4.7562 -4.7562 -4.5526 -4.5526 -4.4177 -4.4177 -4.3262 -4.3262 -3.3400 -3.3400 -3.2693 -3.2693 -1.8441 -1.8441 -1.7569 -1.7569 -1.6498 -1.6498 -1.5497 -1.5497 5.4694 5.4694 5.6954 5.6954 5.9792 5.9792 6.1823 6.1823 k = 0.2250-0.0000 0.3464 ( 4612 PWs) bands (ev): -18.0065 -18.0065 -17.9302 -17.9302 -16.3349 -16.3349 -16.3120 -16.3120 -8.0098 -8.0098 -7.8048 -7.8048 -4.7454 -4.7454 -4.5709 -4.5709 -4.4411 -4.4411 -4.3286 -4.3286 -3.3355 -3.3355 -3.2648 -3.2648 -1.8449 -1.8449 -1.7753 -1.7753 -1.6703 -1.6703 -1.5576 -1.5576 5.4819 5.4819 5.6826 5.6826 5.9558 5.9558 6.1733 6.1733 k = 0.2375-0.0000 0.3464 ( 4614 PWs) bands (ev): -18.0035 -18.0035 -17.9297 -17.9297 -16.3337 -16.3337 -16.3115 -16.3115 -8.0045 -8.0045 -7.8061 -7.8061 -4.7343 -4.7343 -4.5891 -4.5891 -4.4652 -4.4652 -4.3306 -4.3306 -3.3308 -3.3308 -3.2605 -3.2605 -1.8462 -1.8462 -1.7932 -1.7932 -1.6914 -1.6914 -1.5657 -1.5657 5.4949 5.4949 5.6699 5.6699 5.9321 5.9321 6.1627 6.1627 k = 0.2500-0.0000 0.3464 ( 4602 PWs) bands (ev): -18.0003 -18.0003 -17.9292 -17.9292 -16.3325 -16.3325 -16.3111 -16.3111 -7.9989 -7.9989 -7.8076 -7.8076 -4.7230 -4.7230 -4.6070 -4.6070 -4.4896 -4.4896 -4.3326 -4.3326 -3.3261 -3.3261 -3.2562 -3.2562 -1.8488 -1.8488 -1.8094 -1.8094 -1.7128 -1.7128 -1.5739 -1.5739 5.5084 5.5084 5.6573 5.6573 5.9083 5.9083 6.1515 6.1515 k = 0.2625-0.0000 0.3464 ( 4604 PWs) bands (ev): -17.9971 -17.9971 -17.9287 -17.9287 -16.3313 -16.3313 -16.3106 -16.3106 -7.9932 -7.9932 -7.8092 -7.8092 -4.7119 -4.7119 -4.6242 -4.6242 -4.5140 -4.5140 -4.3346 -4.3346 -3.3213 -3.3213 -3.2521 -3.2521 -1.8546 -1.8546 -1.8219 -1.8219 -1.7343 -1.7343 -1.5822 -1.5822 5.5224 5.5224 5.6450 5.6450 5.8845 5.8845 6.1398 6.1398 k = 0.2750-0.0000 0.3464 ( 4608 PWs) bands (ev): -17.9939 -17.9939 -17.9284 -17.9284 -16.3300 -16.3300 -16.3102 -16.3102 -7.9873 -7.9873 -7.8110 -7.8110 -4.7017 -4.7017 -4.6398 -4.6398 -4.5383 -4.5383 -4.3369 -4.3369 -3.3164 -3.3164 -3.2483 -3.2483 -1.8656 -1.8656 -1.8286 -1.8286 -1.7558 -1.7558 -1.5907 -1.5907 5.5368 5.5368 5.6330 5.6330 5.8608 5.8608 6.1275 6.1275 k = 0.2875-0.0000 0.3464 ( 4612 PWs) bands (ev): -17.9906 -17.9906 -17.9281 -17.9281 -16.3288 -16.3288 -16.3098 -16.3098 -7.9814 -7.9814 -7.8130 -7.8130 -4.6947 -4.6947 -4.6515 -4.6515 -4.5622 -4.5622 -4.3396 -4.3396 -3.3114 -3.3114 -3.2446 -3.2446 -1.8803 -1.8803 -1.8308 -1.8308 -1.7771 -1.7771 -1.5994 -1.5994 5.5515 5.5515 5.6216 5.6216 5.8374 5.8374 6.1148 6.1148 k = 0.3000-0.0000 0.3464 ( 4620 PWs) bands (ev): -17.9873 -17.9873 -17.9279 -17.9279 -16.3275 -16.3275 -16.3095 -16.3095 -7.9753 -7.9753 -7.8151 -7.8151 -4.6961 -4.6961 -4.6541 -4.6541 -4.5857 -4.5857 -4.3425 -4.3425 -3.3064 -3.3064 -3.2412 -3.2412 -1.8962 -1.8962 -1.8309 -1.8309 -1.7982 -1.7982 -1.6083 -1.6083 5.5663 5.5663 5.6111 5.6111 5.8143 5.8143 6.1017 6.1017 k = 0.3125-0.0000 0.3464 ( 4616 PWs) bands (ev): -17.9840 -17.9840 -17.9278 -17.9278 -16.3263 -16.3263 -16.3091 -16.3091 -7.9691 -7.9691 -7.8175 -7.8175 -4.7061 -4.7061 -4.6472 -4.6472 -4.6085 -4.6085 -4.3459 -4.3459 -3.3013 -3.3013 -3.2381 -3.2381 -1.9121 -1.9121 -1.8299 -1.8299 -1.8189 -1.8189 -1.6173 -1.6173 5.5798 5.5798 5.6029 5.6029 5.7916 5.7916 6.0881 6.0881 k = 0.3250-0.0000 0.3464 ( 4612 PWs) bands (ev): -17.9807 -17.9807 -17.9277 -17.9277 -16.3250 -16.3250 -16.3089 -16.3089 -7.9628 -7.9628 -7.8200 -7.8200 -4.7192 -4.7192 -4.6363 -4.6363 -4.6305 -4.6305 -4.3497 -4.3497 -3.2963 -3.2963 -3.2353 -3.2353 -1.9276 -1.9276 -1.8391 -1.8391 -1.8281 -1.8281 -1.6265 -1.6265 5.5840 5.5840 5.6050 5.6050 5.7695 5.7695 6.0742 6.0742 k = 0.3375-0.0000 0.3464 ( 4628 PWs) bands (ev): -17.9774 -17.9774 -17.9278 -17.9278 -16.3238 -16.3238 -16.3086 -16.3086 -7.9565 -7.9565 -7.8227 -7.8227 -4.7328 -4.7328 -4.6517 -4.6517 -4.6239 -4.6239 -4.3539 -4.3539 -3.2912 -3.2912 -3.2328 -3.2328 -1.9423 -1.9423 -1.8587 -1.8587 -1.8258 -1.8258 -1.6357 -1.6357 5.5777 5.5777 5.6186 5.6186 5.7480 5.7480 6.0598 6.0598 k = 0.3500-0.0000 0.3464 ( 4616 PWs) bands (ev): -17.9741 -17.9741 -17.9280 -17.9280 -16.3226 -16.3226 -16.3085 -16.3085 -7.9501 -7.9501 -7.8256 -7.8256 -4.7460 -4.7460 -4.6720 -4.6720 -4.6109 -4.6109 -4.3587 -4.3587 -3.2862 -3.2862 -3.2307 -3.2307 -1.9562 -1.9562 -1.8775 -1.8775 -1.8229 -1.8229 -1.6451 -1.6451 5.5702 5.5702 5.6346 5.6346 5.7273 5.7273 6.0451 6.0451 k = 0.3625-0.0000 0.3464 ( 4616 PWs) bands (ev): -17.9709 -17.9709 -17.9284 -17.9284 -16.3214 -16.3214 -16.3083 -16.3083 -7.9437 -7.9437 -7.8288 -7.8288 -4.7585 -4.7585 -4.6911 -4.6911 -4.5976 -4.5976 -4.3640 -4.3640 -3.2812 -3.2812 -3.2289 -3.2289 -1.9690 -1.9690 -1.8956 -1.8956 -1.8195 -1.8195 -1.6545 -1.6545 5.5633 5.5633 5.6513 5.6513 5.7074 5.7074 6.0300 6.0300 k = 0.3750-0.0000 0.3464 ( 4616 PWs) bands (ev): -17.9678 -17.9678 -17.9288 -17.9288 -16.3202 -16.3202 -16.3083 -16.3083 -7.9373 -7.9373 -7.8321 -7.8321 -4.7700 -4.7700 -4.7092 -4.7092 -4.5842 -4.5842 -4.3698 -4.3698 -3.2763 -3.2763 -3.2275 -3.2275 -1.9806 -1.9806 -1.9128 -1.9128 -1.8157 -1.8157 -1.6640 -1.6640 5.5571 5.5571 5.6683 5.6683 5.6883 5.6883 6.0145 6.0145 k = 0.3875-0.0000 0.3464 ( 4620 PWs) bands (ev): -17.9647 -17.9647 -17.9294 -17.9294 -16.3191 -16.3191 -16.3083 -16.3083 -7.9310 -7.9310 -7.8357 -7.8357 -4.7804 -4.7804 -4.7260 -4.7260 -4.5707 -4.5707 -4.3761 -4.3761 -3.2715 -3.2715 -3.2265 -3.2265 -1.9910 -1.9910 -1.9290 -1.9290 -1.8114 -1.8114 -1.6735 -1.6735 5.5520 5.5520 5.6702 5.6702 5.6857 5.6857 5.9988 5.9988 k = 0.4000-0.0000 0.3464 ( 4640 PWs) bands (ev): -17.9617 -17.9617 -17.9302 -17.9302 -16.3180 -16.3180 -16.3083 -16.3083 -7.9246 -7.9246 -7.8395 -7.8395 -4.7897 -4.7897 -4.7415 -4.7415 -4.5572 -4.5572 -4.3830 -4.3830 -3.2668 -3.2668 -3.2260 -3.2260 -2.0001 -2.0001 -1.9442 -1.9442 -1.8067 -1.8067 -1.6829 -1.6829 5.5479 5.5479 5.6531 5.6531 5.7032 5.7032 5.9827 5.9827 k = 0.4125-0.0000 0.3464 ( 4638 PWs) bands (ev): -17.9588 -17.9588 -17.9311 -17.9311 -16.3170 -16.3170 -16.3084 -16.3084 -7.9183 -7.9183 -7.8435 -7.8435 -4.7977 -4.7977 -4.7557 -4.7557 -4.5439 -4.5439 -4.3904 -4.3904 -3.2622 -3.2622 -3.2258 -3.2258 -2.0078 -2.0078 -1.9582 -1.9582 -1.8015 -1.8015 -1.6923 -1.6923 5.5449 5.5449 5.6371 5.6371 5.7208 5.7208 5.9664 5.9664 k = 0.4250-0.0000 0.3464 ( 4628 PWs) bands (ev): -17.9559 -17.9559 -17.9321 -17.9321 -16.3160 -16.3160 -16.3086 -16.3086 -7.9121 -7.9121 -7.8476 -7.8476 -4.8044 -4.8044 -4.7685 -4.7685 -4.5307 -4.5307 -4.3983 -4.3983 -3.2577 -3.2577 -3.2260 -3.2260 -2.0140 -2.0140 -1.9710 -1.9710 -1.7959 -1.7959 -1.7017 -1.7017 5.5432 5.5432 5.6223 5.6223 5.7386 5.7386 5.9498 5.9498 k = 0.4375-0.0000 0.3464 ( 4632 PWs) bands (ev): -17.9532 -17.9532 -17.9333 -17.9333 -16.3150 -16.3150 -16.3089 -16.3089 -7.9060 -7.9060 -7.8521 -7.8521 -4.8097 -4.8097 -4.7799 -4.7799 -4.5176 -4.5176 -4.4069 -4.4069 -3.2535 -3.2535 -3.2267 -3.2267 -2.0187 -2.0187 -1.9825 -1.9825 -1.7899 -1.7899 -1.7109 -1.7109 5.5426 5.5426 5.6086 5.6086 5.7565 5.7565 5.9329 5.9329 k = 0.4500-0.0000 0.3464 ( 4632 PWs) bands (ev): -17.9506 -17.9506 -17.9346 -17.9346 -16.3141 -16.3141 -16.3092 -16.3092 -7.8999 -7.8999 -7.8567 -7.8567 -4.8135 -4.8135 -4.7897 -4.7897 -4.5049 -4.5049 -4.4159 -4.4159 -3.2495 -3.2495 -3.2278 -3.2278 -2.0220 -2.0220 -1.9928 -1.9928 -1.7835 -1.7835 -1.7199 -1.7199 5.5433 5.5433 5.5962 5.5962 5.7744 5.7744 5.9159 5.9159 k = 0.4625-0.0000 0.3464 ( 4628 PWs) bands (ev): -17.9481 -17.9481 -17.9361 -17.9361 -16.3133 -16.3133 -16.3096 -16.3096 -7.8940 -7.8940 -7.8615 -7.8615 -4.8159 -4.8159 -4.7981 -4.7981 -4.4924 -4.4924 -4.4254 -4.4254 -3.2457 -3.2457 -3.2293 -3.2293 -2.0237 -2.0237 -2.0016 -2.0016 -1.7767 -1.7767 -1.7288 -1.7288 5.5453 5.5453 5.5850 5.5850 5.7923 5.7923 5.8986 5.8986 k = 0.4750-0.0000 0.3464 ( 4636 PWs) bands (ev): -17.9458 -17.9458 -17.9378 -17.9378 -16.3125 -16.3125 -16.3100 -16.3100 -7.8882 -7.8882 -7.8665 -7.8665 -4.8168 -4.8168 -4.8049 -4.8049 -4.4802 -4.4802 -4.4355 -4.4355 -3.2421 -3.2421 -3.2311 -3.2311 -2.0238 -2.0238 -2.0090 -2.0090 -1.7695 -1.7695 -1.7375 -1.7375 5.5486 5.5486 5.5751 5.5751 5.8102 5.8102 5.8812 5.8812 k = 0.4875-0.0000 0.3464 ( 4642 PWs) bands (ev): -17.9436 -17.9436 -17.9395 -17.9395 -16.3118 -16.3118 -16.3105 -16.3105 -7.8825 -7.8825 -7.8716 -7.8716 -4.8161 -4.8161 -4.8102 -4.8102 -4.4684 -4.4684 -4.4460 -4.4460 -3.2389 -3.2389 -3.2334 -3.2334 -2.0224 -2.0224 -2.0150 -2.0150 -1.7619 -1.7619 -1.7459 -1.7459 5.5533 5.5533 5.5665 5.5665 5.8281 5.8281 5.8636 5.8636 k = 0.5000-0.0000 0.3464 ( 4648 PWs) bands (ev): -17.9415 -17.9415 -17.9415 -17.9415 -16.3111 -16.3111 -16.3111 -16.3111 -7.8770 -7.8770 -7.8770 -7.8770 -4.8139 -4.8139 -4.8139 -4.8139 -4.4570 -4.4570 -4.4570 -4.4570 -3.2360 -3.2360 -3.2360 -3.2360 -2.0195 -2.0195 -2.0195 -2.0195 -1.7541 -1.7541 -1.7541 -1.7541 5.5592 5.5592 5.5592 5.5592 5.8459 5.8459 5.8459 5.8459 k = 0.5000-0.0000 0.3464 ( 4648 PWs) bands (ev): -17.9415 -17.9415 -17.9415 -17.9415 -16.3111 -16.3111 -16.3111 -16.3111 -7.8770 -7.8770 -7.8770 -7.8770 -4.8139 -4.8139 -4.8139 -4.8139 -4.4570 -4.4570 -4.4570 -4.4570 -3.2360 -3.2360 -3.2360 -3.2360 -2.0195 -2.0195 -2.0195 -2.0195 -1.7541 -1.7541 -1.7541 -1.7541 5.5592 5.5592 5.5592 5.5592 5.8459 5.8459 5.8459 5.8459 k = 0.5000 0.0125 0.3464 ( 4636 PWs) bands (ev): -17.9415 -17.9415 -17.9415 -17.9415 -16.3111 -16.3111 -16.3111 -16.3111 -7.8770 -7.8770 -7.8770 -7.8770 -4.8145 -4.8145 -4.8144 -4.8144 -4.4568 -4.4568 -4.4568 -4.4568 -3.2361 -3.2361 -3.2360 -3.2360 -2.0195 -2.0195 -2.0195 -2.0195 -1.7534 -1.7534 -1.7533 -1.7533 5.5576 5.5576 5.5578 5.5578 5.8474 5.8474 5.8477 5.8477 k = 0.5000 0.0250 0.3464 ( 4632 PWs) bands (ev): -17.9415 -17.9415 -17.9415 -17.9415 -16.3111 -16.3111 -16.3111 -16.3111 -7.8769 -7.8769 -7.8769 -7.8769 -4.8161 -4.8161 -4.8160 -4.8160 -4.4563 -4.4563 -4.4562 -4.4562 -3.2364 -3.2364 -3.2362 -3.2362 -2.0196 -2.0196 -2.0195 -2.0195 -1.7514 -1.7514 -1.7512 -1.7512 5.5531 5.5531 5.5535 5.5535 5.8521 5.8521 5.8527 5.8527 k = 0.5000 0.0375 0.3464 ( 4636 PWs) bands (ev): -17.9415 -17.9415 -17.9415 -17.9415 -16.3111 -16.3111 -16.3111 -16.3111 -7.8769 -7.8769 -7.8769 -7.8769 -4.8187 -4.8187 -4.8185 -4.8185 -4.4554 -4.4554 -4.4553 -4.4553 -3.2369 -3.2369 -3.2366 -3.2366 -2.0197 -2.0197 -2.0196 -2.0196 -1.7481 -1.7481 -1.7479 -1.7479 5.5461 5.5461 5.5466 5.5466 5.8596 5.8596 5.8605 5.8605 k = 0.5000 0.0500 0.3464 ( 4644 PWs) bands (ev): -17.9414 -17.9414 -17.9414 -17.9414 -16.3111 -16.3111 -16.3111 -16.3111 -7.8768 -7.8768 -7.8767 -7.8767 -4.8222 -4.8222 -4.8220 -4.8220 -4.4542 -4.4542 -4.4541 -4.4541 -3.2376 -3.2376 -3.2371 -3.2371 -2.0197 -2.0197 -2.0196 -2.0196 -1.7435 -1.7435 -1.7432 -1.7432 5.5369 5.5369 5.5376 5.5376 5.8696 5.8696 5.8708 5.8708 k = 0.5000 0.0625 0.3464 ( 4644 PWs) bands (ev): -17.9414 -17.9414 -17.9414 -17.9414 -16.3111 -16.3111 -16.3111 -16.3111 -7.8766 -7.8766 -7.8766 -7.8766 -4.8266 -4.8266 -4.8264 -4.8264 -4.4528 -4.4528 -4.4526 -4.4526 -3.2384 -3.2384 -3.2378 -3.2378 -2.0197 -2.0197 -2.0196 -2.0196 -1.7379 -1.7379 -1.7375 -1.7375 5.5260 5.5260 5.5268 5.5268 5.8816 5.8816 5.8829 5.8829 k = 0.5000 0.0750 0.3464 ( 4640 PWs) bands (ev): -17.9414 -17.9414 -17.9414 -17.9414 -16.3110 -16.3110 -16.3110 -16.3110 -7.8765 -7.8765 -7.8764 -7.8764 -4.8318 -4.8318 -4.8315 -4.8315 -4.4511 -4.4511 -4.4509 -4.4509 -3.2394 -3.2394 -3.2387 -3.2387 -2.0195 -2.0195 -2.0194 -2.0194 -1.7312 -1.7312 -1.7308 -1.7308 5.5139 5.5139 5.5147 5.5147 5.8951 5.8951 5.8967 5.8967 k = 0.5000 0.0875 0.3464 ( 4636 PWs) bands (ev): -17.9414 -17.9414 -17.9414 -17.9414 -16.3110 -16.3110 -16.3110 -16.3110 -7.8763 -7.8763 -7.8763 -7.8763 -4.8377 -4.8377 -4.8374 -4.8374 -4.4492 -4.4492 -4.4490 -4.4490 -3.2405 -3.2405 -3.2398 -3.2398 -2.0191 -2.0191 -2.0190 -2.0190 -1.7237 -1.7237 -1.7232 -1.7232 5.5009 5.5009 5.5018 5.5018 5.9099 5.9099 5.9115 5.9115 k = 0.5000 0.1000 0.3464 ( 4632 PWs) bands (ev): -17.9413 -17.9413 -17.9413 -17.9413 -16.3110 -16.3110 -16.3110 -16.3110 -7.8761 -7.8761 -7.8760 -7.8760 -4.8442 -4.8442 -4.8439 -4.8439 -4.4472 -4.4472 -4.4470 -4.4470 -3.2418 -3.2418 -3.2410 -3.2410 -2.0185 -2.0185 -2.0183 -2.0183 -1.7155 -1.7155 -1.7150 -1.7150 5.4874 5.4874 5.4882 5.4882 5.9254 5.9254 5.9272 5.9272 k = 0.5000 0.1124 0.3464 ( 4624 PWs) bands (ev): -17.9413 -17.9413 -17.9413 -17.9413 -16.3110 -16.3110 -16.3110 -16.3110 -7.8758 -7.8758 -7.8758 -7.8758 -4.8512 -4.8512 -4.8508 -4.8508 -4.4451 -4.4451 -4.4449 -4.4449 -3.2432 -3.2432 -3.2424 -3.2424 -2.0175 -2.0175 -2.0173 -2.0173 -1.7067 -1.7067 -1.7062 -1.7062 5.4735 5.4735 5.4744 5.4744 5.9415 5.9415 5.9434 5.9434 k = 0.5000 0.1249 0.3464 ( 4616 PWs) bands (ev): -17.9412 -17.9412 -17.9412 -17.9412 -16.3109 -16.3109 -16.3109 -16.3109 -7.8756 -7.8756 -7.8756 -7.8756 -4.8585 -4.8585 -4.8581 -4.8581 -4.4430 -4.4430 -4.4427 -4.4427 -3.2448 -3.2448 -3.2439 -3.2439 -2.0163 -2.0163 -2.0161 -2.0161 -1.6975 -1.6975 -1.6969 -1.6969 5.4596 5.4596 5.4605 5.4605 5.9580 5.9580 5.9598 5.9598 k = 0.5000 0.1374 0.3464 ( 4608 PWs) bands (ev): -17.9412 -17.9412 -17.9412 -17.9412 -16.3109 -16.3109 -16.3109 -16.3109 -7.8753 -7.8753 -7.8753 -7.8753 -4.8661 -4.8661 -4.8657 -4.8657 -4.4409 -4.4409 -4.4406 -4.4406 -3.2464 -3.2464 -3.2455 -3.2455 -2.0147 -2.0147 -2.0145 -2.0145 -1.6880 -1.6880 -1.6874 -1.6874 5.4458 5.4458 5.4466 5.4466 5.9745 5.9745 5.9764 5.9764 k = 0.5000 0.1499 0.3464 ( 4604 PWs) bands (ev): -17.9412 -17.9412 -17.9412 -17.9412 -16.3108 -16.3108 -16.3108 -16.3108 -7.8751 -7.8751 -7.8750 -7.8750 -4.8738 -4.8738 -4.8734 -4.8734 -4.4388 -4.4388 -4.4385 -4.4385 -3.2482 -3.2482 -3.2472 -3.2472 -2.0128 -2.0128 -2.0126 -2.0126 -1.6784 -1.6784 -1.6778 -1.6778 5.4323 5.4323 5.4330 5.4330 5.9911 5.9911 5.9930 5.9930 k = 0.5000 0.1624 0.3464 ( 4608 PWs) bands (ev): -17.9411 -17.9411 -17.9411 -17.9411 -16.3108 -16.3108 -16.3108 -16.3108 -7.8748 -7.8748 -7.8748 -7.8748 -4.8816 -4.8816 -4.8812 -4.8812 -4.4368 -4.4368 -4.4365 -4.4365 -3.2500 -3.2500 -3.2491 -3.2491 -2.0106 -2.0106 -2.0104 -2.0104 -1.6687 -1.6687 -1.6682 -1.6682 5.4190 5.4190 5.4198 5.4198 6.0074 6.0074 6.0093 6.0093 k = 0.5000 0.1749 0.3464 ( 4608 PWs) bands (ev): -17.9411 -17.9411 -17.9411 -17.9411 -16.3108 -16.3108 -16.3108 -16.3108 -7.8745 -7.8745 -7.8745 -7.8745 -4.8894 -4.8894 -4.8890 -4.8890 -4.4348 -4.4348 -4.4346 -4.4346 -3.2519 -3.2519 -3.2510 -3.2510 -2.0081 -2.0081 -2.0079 -2.0079 -1.6592 -1.6592 -1.6586 -1.6586 5.4063 5.4063 5.4070 5.4070 6.0233 6.0233 6.0252 6.0252 k = 0.5000 0.1874 0.3464 ( 4616 PWs) bands (ev): -17.9410 -17.9410 -17.9410 -17.9410 -16.3107 -16.3107 -16.3107 -16.3107 -7.8743 -7.8743 -7.8742 -7.8742 -4.8970 -4.8970 -4.8966 -4.8966 -4.4330 -4.4330 -4.4328 -4.4328 -3.2538 -3.2538 -3.2529 -3.2529 -2.0055 -2.0055 -2.0052 -2.0052 -1.6498 -1.6498 -1.6492 -1.6492 5.3941 5.3941 5.3948 5.3948 6.0388 6.0388 6.0407 6.0407 k = 0.5000 0.1999 0.3464 ( 4616 PWs) bands (ev): -17.9410 -17.9410 -17.9410 -17.9410 -16.3107 -16.3107 -16.3107 -16.3107 -7.8740 -7.8740 -7.8739 -7.8739 -4.9044 -4.9044 -4.9041 -4.9041 -4.4313 -4.4313 -4.4311 -4.4311 -3.2557 -3.2557 -3.2548 -3.2548 -2.0026 -2.0026 -2.0024 -2.0024 -1.6408 -1.6408 -1.6402 -1.6402 5.3826 5.3826 5.3832 5.3832 6.0537 6.0537 6.0555 6.0555 k = 0.5000 0.2124 0.3464 ( 4612 PWs) bands (ev): -17.9409 -17.9409 -17.9409 -17.9409 -16.3107 -16.3107 -16.3107 -16.3107 -7.8737 -7.8737 -7.8737 -7.8737 -4.9115 -4.9115 -4.9112 -4.9112 -4.4298 -4.4298 -4.4295 -4.4295 -3.2576 -3.2576 -3.2568 -3.2568 -1.9997 -1.9997 -1.9994 -1.9994 -1.6321 -1.6321 -1.6316 -1.6316 5.3718 5.3718 5.3723 5.3723 6.0680 6.0680 6.0697 6.0697 k = 0.5000 0.2249 0.3464 ( 4616 PWs) bands (ev): -17.9409 -17.9409 -17.9409 -17.9409 -16.3106 -16.3106 -16.3106 -16.3106 -7.8735 -7.8735 -7.8734 -7.8734 -4.9183 -4.9183 -4.9179 -4.9179 -4.4283 -4.4283 -4.4281 -4.4281 -3.2595 -3.2595 -3.2587 -3.2587 -1.9967 -1.9967 -1.9965 -1.9965 -1.6239 -1.6239 -1.6234 -1.6234 5.3617 5.3617 5.3622 5.3622 6.0814 6.0814 6.0830 6.0830 k = 0.5000 0.2374 0.3464 ( 4620 PWs) bands (ev): -17.9409 -17.9409 -17.9409 -17.9409 -16.3106 -16.3106 -16.3106 -16.3106 -7.8732 -7.8732 -7.8732 -7.8732 -4.9246 -4.9246 -4.9243 -4.9243 -4.4271 -4.4271 -4.4269 -4.4269 -3.2612 -3.2612 -3.2605 -3.2605 -1.9937 -1.9937 -1.9935 -1.9935 -1.6163 -1.6163 -1.6158 -1.6158 5.3525 5.3525 5.3529 5.3529 6.0939 6.0939 6.0954 6.0954 k = 0.5000 0.2499 0.3464 ( 4612 PWs) bands (ev): -17.9408 -17.9408 -17.9408 -17.9408 -16.3106 -16.3106 -16.3106 -16.3106 -7.8730 -7.8730 -7.8730 -7.8730 -4.9304 -4.9304 -4.9301 -4.9301 -4.4259 -4.4259 -4.4257 -4.4257 -3.2629 -3.2629 -3.2622 -3.2622 -1.9908 -1.9908 -1.9906 -1.9906 -1.6092 -1.6092 -1.6088 -1.6088 5.3441 5.3441 5.3445 5.3445 6.1054 6.1054 6.1068 6.1068 k = 0.5000 0.2624 0.3464 ( 4616 PWs) bands (ev): -17.9408 -17.9408 -17.9408 -17.9408 -16.3105 -16.3105 -16.3105 -16.3105 -7.8728 -7.8728 -7.8727 -7.8727 -4.9356 -4.9356 -4.9353 -4.9353 -4.4249 -4.4249 -4.4248 -4.4248 -3.2644 -3.2644 -3.2638 -3.2638 -1.9881 -1.9881 -1.9879 -1.9879 -1.6029 -1.6029 -1.6025 -1.6025 5.3366 5.3366 5.3370 5.3370 6.1158 6.1158 6.1171 6.1171 k = 0.5000 0.2749 0.3464 ( 4604 PWs) bands (ev): -17.9407 -17.9407 -17.9407 -17.9407 -16.3105 -16.3105 -16.3105 -16.3105 -7.8726 -7.8726 -7.8726 -7.8726 -4.9402 -4.9402 -4.9400 -4.9400 -4.4241 -4.4241 -4.4239 -4.4239 -3.2657 -3.2657 -3.2652 -3.2652 -1.9856 -1.9856 -1.9855 -1.9855 -1.5973 -1.5973 -1.5970 -1.5970 5.3301 5.3301 5.3304 5.3304 6.1251 6.1251 6.1262 6.1262 k = 0.5000 0.2874 0.3464 ( 4604 PWs) bands (ev): -17.9407 -17.9407 -17.9407 -17.9407 -16.3105 -16.3105 -16.3105 -16.3105 -7.8724 -7.8724 -7.8724 -7.8724 -4.9442 -4.9442 -4.9440 -4.9440 -4.4234 -4.4234 -4.4232 -4.4232 -3.2669 -3.2669 -3.2664 -3.2664 -1.9834 -1.9834 -1.9833 -1.9833 -1.5925 -1.5925 -1.5922 -1.5922 5.3245 5.3245 5.3247 5.3247 6.1331 6.1331 6.1340 6.1340 k = 0.5000 0.2999 0.3464 ( 4616 PWs) bands (ev): -17.9407 -17.9407 -17.9407 -17.9407 -16.3105 -16.3105 -16.3105 -16.3105 -7.8723 -7.8723 -7.8723 -7.8723 -4.9475 -4.9475 -4.9474 -4.9474 -4.4228 -4.4228 -4.4227 -4.4227 -3.2679 -3.2679 -3.2675 -3.2675 -1.9815 -1.9815 -1.9814 -1.9814 -1.5885 -1.5885 -1.5882 -1.5882 5.3199 5.3199 5.3201 5.3201 6.1397 6.1397 6.1405 6.1405 k = 0.5000 0.3124 0.3464 ( 4624 PWs) bands (ev): -17.9407 -17.9407 -17.9407 -17.9407 -16.3105 -16.3105 -16.3105 -16.3105 -7.8722 -7.8722 -7.8722 -7.8722 -4.9501 -4.9501 -4.9500 -4.9500 -4.4223 -4.4223 -4.4222 -4.4222 -3.2687 -3.2687 -3.2684 -3.2684 -1.9800 -1.9800 -1.9799 -1.9799 -1.5853 -1.5853 -1.5852 -1.5852 5.3163 5.3163 5.3165 5.3165 6.1450 6.1450 6.1455 6.1455 k = 0.5000 0.3249 0.3464 ( 4616 PWs) bands (ev): -17.9407 -17.9407 -17.9407 -17.9407 -16.3104 -16.3104 -16.3104 -16.3104 -7.8721 -7.8721 -7.8721 -7.8721 -4.9520 -4.9520 -4.9519 -4.9519 -4.4220 -4.4220 -4.4219 -4.4219 -3.2692 -3.2692 -3.2690 -3.2690 -1.9789 -1.9789 -1.9788 -1.9788 -1.5830 -1.5830 -1.5829 -1.5829 5.3137 5.3137 5.3138 5.3138 6.1488 6.1488 6.1492 6.1492 k = 0.5000 0.3373 0.3464 ( 4608 PWs) bands (ev): -17.9407 -17.9407 -17.9407 -17.9407 -16.3104 -16.3104 -16.3104 -16.3104 -7.8720 -7.8720 -7.8720 -7.8720 -4.9531 -4.9531 -4.9530 -4.9530 -4.4218 -4.4218 -4.4218 -4.4218 -3.2695 -3.2695 -3.2694 -3.2694 -1.9782 -1.9782 -1.9781 -1.9781 -1.5816 -1.5816 -1.5816 -1.5816 5.3122 5.3122 5.3123 5.3123 6.1511 6.1511 6.1513 6.1513 k = 0.5000 0.3498 0.3464 ( 4608 PWs) bands (ev): -17.9407 -17.9407 -17.9407 -17.9407 -16.3104 -16.3104 -16.3104 -16.3104 -7.8720 -7.8720 -7.8720 -7.8720 -4.9534 -4.9534 -4.9534 -4.9534 -4.4217 -4.4217 -4.4217 -4.4217 -3.2696 -3.2696 -3.2696 -3.2696 -1.9779 -1.9779 -1.9779 -1.9779 -1.5812 -1.5812 -1.5812 -1.5812 5.3117 5.3117 5.3117 5.3117 6.1520 6.1520 6.1520 6.1520 k = 0.5000 0.3498 0.3464 ( 4608 PWs) bands (ev): -17.9407 -17.9407 -17.9407 -17.9407 -16.3104 -16.3104 -16.3104 -16.3104 -7.8720 -7.8720 -7.8720 -7.8720 -4.9534 -4.9534 -4.9534 -4.9534 -4.4217 -4.4217 -4.4217 -4.4217 -3.2696 -3.2696 -3.2696 -3.2696 -1.9779 -1.9779 -1.9779 -1.9779 -1.5812 -1.5812 -1.5812 -1.5812 5.3117 5.3117 5.3117 5.3117 6.1520 6.1520 6.1520 6.1520 k = 0.4875 0.3498 0.3464 ( 4608 PWs) bands (ev): -17.9407 -17.9407 -17.9407 -17.9407 -16.3105 -16.3105 -16.3105 -16.3105 -7.8722 -7.8722 -7.8721 -7.8721 -4.9527 -4.9527 -4.9527 -4.9527 -4.4218 -4.4218 -4.4217 -4.4217 -3.2696 -3.2696 -3.2695 -3.2695 -1.9775 -1.9775 -1.9775 -1.9775 -1.5813 -1.5813 -1.5813 -1.5813 5.3123 5.3123 5.3124 5.3124 6.1515 6.1515 6.1518 6.1518 k = 0.4750 0.3498 0.3464 ( 4616 PWs) bands (ev): -17.9409 -17.9409 -17.9409 -17.9409 -16.3106 -16.3106 -16.3106 -16.3106 -7.8725 -7.8725 -7.8724 -7.8724 -4.9505 -4.9505 -4.9505 -4.9505 -4.4218 -4.4218 -4.4217 -4.4217 -3.2695 -3.2695 -3.2694 -3.2694 -1.9762 -1.9762 -1.9761 -1.9761 -1.5816 -1.5816 -1.5816 -1.5816 5.3142 5.3142 5.3142 5.3142 6.1504 6.1504 6.1509 6.1509 k = 0.4625 0.3498 0.3464 ( 4612 PWs) bands (ev): -17.9413 -17.9413 -17.9413 -17.9413 -16.3108 -16.3108 -16.3108 -16.3108 -7.8731 -7.8731 -7.8729 -7.8729 -4.9469 -4.9469 -4.9468 -4.9468 -4.4219 -4.4219 -4.4217 -4.4217 -3.2694 -3.2694 -3.2692 -3.2692 -1.9740 -1.9740 -1.9738 -1.9738 -1.5822 -1.5822 -1.5822 -1.5822 5.3173 5.3173 5.3174 5.3174 6.1487 6.1487 6.1494 6.1494 k = 0.4500 0.3498 0.3464 ( 4604 PWs) bands (ev): -17.9417 -17.9417 -17.9417 -17.9417 -16.3111 -16.3111 -16.3111 -16.3111 -7.8739 -7.8739 -7.8736 -7.8736 -4.9419 -4.9419 -4.9417 -4.9417 -4.4219 -4.4219 -4.4216 -4.4216 -3.2692 -3.2692 -3.2689 -3.2689 -1.9708 -1.9708 -1.9706 -1.9706 -1.5830 -1.5830 -1.5830 -1.5830 5.3217 5.3217 5.3217 5.3217 6.1464 6.1464 6.1473 6.1473 k = 0.4375 0.3498 0.3464 ( 4604 PWs) bands (ev): -17.9423 -17.9423 -17.9423 -17.9423 -16.3115 -16.3115 -16.3115 -16.3115 -7.8749 -7.8749 -7.8745 -7.8745 -4.9354 -4.9354 -4.9352 -4.9352 -4.4219 -4.4219 -4.4216 -4.4216 -3.2690 -3.2690 -3.2686 -3.2686 -1.9669 -1.9669 -1.9666 -1.9666 -1.5840 -1.5840 -1.5840 -1.5840 5.3272 5.3272 5.3273 5.3273 6.1434 6.1434 6.1446 6.1446 k = 0.4250 0.3498 0.3464 ( 4608 PWs) bands (ev): -17.9431 -17.9431 -17.9430 -17.9430 -16.3119 -16.3119 -16.3119 -16.3119 -7.8760 -7.8760 -7.8756 -7.8756 -4.9276 -4.9276 -4.9273 -4.9273 -4.4220 -4.4220 -4.4216 -4.4216 -3.2687 -3.2687 -3.2682 -3.2682 -1.9621 -1.9621 -1.9618 -1.9618 -1.5852 -1.5852 -1.5851 -1.5851 5.3339 5.3339 5.3340 5.3340 6.1399 6.1399 6.1413 6.1413 k = 0.4125 0.3498 0.3464 ( 4620 PWs) bands (ev): -17.9439 -17.9439 -17.9439 -17.9439 -16.3125 -16.3125 -16.3125 -16.3125 -7.8774 -7.8774 -7.8768 -7.8768 -4.9185 -4.9185 -4.9182 -4.9182 -4.4219 -4.4219 -4.4215 -4.4215 -3.2683 -3.2683 -3.2678 -3.2678 -1.9565 -1.9565 -1.9561 -1.9561 -1.5865 -1.5865 -1.5865 -1.5865 5.3418 5.3418 5.3418 5.3418 6.1358 6.1358 6.1374 6.1374 k = 0.4000 0.3498 0.3464 ( 4628 PWs) bands (ev): -17.9449 -17.9449 -17.9449 -17.9449 -16.3131 -16.3131 -16.3131 -16.3131 -7.8789 -7.8789 -7.8783 -7.8783 -4.9082 -4.9082 -4.9078 -4.9078 -4.4218 -4.4218 -4.4213 -4.4213 -3.2680 -3.2680 -3.2673 -3.2673 -1.9501 -1.9501 -1.9497 -1.9497 -1.5880 -1.5880 -1.5880 -1.5880 5.3507 5.3507 5.3508 5.3508 6.1312 6.1312 6.1331 6.1331 k = 0.3875 0.3498 0.3464 ( 4624 PWs) bands (ev): -17.9460 -17.9460 -17.9459 -17.9459 -16.3137 -16.3137 -16.3137 -16.3137 -7.8806 -7.8806 -7.8800 -7.8800 -4.8967 -4.8967 -4.8963 -4.8963 -4.4217 -4.4217 -4.4211 -4.4211 -3.2675 -3.2675 -3.2669 -3.2669 -1.9431 -1.9431 -1.9426 -1.9426 -1.5897 -1.5897 -1.5897 -1.5897 5.3607 5.3607 5.3607 5.3607 6.1262 6.1262 6.1283 6.1283 k = 0.3750 0.3498 0.3464 ( 4620 PWs) bands (ev): -17.9471 -17.9471 -17.9471 -17.9471 -16.3145 -16.3145 -16.3145 -16.3145 -7.8825 -7.8825 -7.8817 -7.8817 -4.8842 -4.8842 -4.8837 -4.8837 -4.4213 -4.4213 -4.4207 -4.4207 -3.2671 -3.2671 -3.2664 -3.2664 -1.9353 -1.9353 -1.9348 -1.9348 -1.5914 -1.5914 -1.5914 -1.5914 5.3717 5.3717 5.3717 5.3717 6.1208 6.1208 6.1231 6.1231 k = 0.3625 0.3498 0.3464 ( 4616 PWs) bands (ev): -17.9484 -17.9484 -17.9484 -17.9484 -16.3153 -16.3153 -16.3153 -16.3153 -7.8845 -7.8845 -7.8837 -7.8837 -4.8707 -4.8707 -4.8702 -4.8702 -4.4209 -4.4209 -4.4202 -4.4202 -3.2667 -3.2667 -3.2659 -3.2659 -1.9270 -1.9270 -1.9264 -1.9264 -1.5931 -1.5931 -1.5931 -1.5931 5.3835 5.3835 5.3836 5.3836 6.1151 6.1151 6.1176 6.1176 k = 0.3500 0.3498 0.3464 ( 4616 PWs) bands (ev): -17.9498 -17.9498 -17.9497 -17.9497 -16.3161 -16.3161 -16.3161 -16.3161 -7.8866 -7.8866 -7.8858 -7.8858 -4.8563 -4.8563 -4.8558 -4.8558 -4.4202 -4.4202 -4.4195 -4.4195 -3.2662 -3.2662 -3.2654 -3.2654 -1.9181 -1.9181 -1.9175 -1.9175 -1.5949 -1.5949 -1.5949 -1.5949 5.3962 5.3962 5.3963 5.3963 6.1091 6.1091 6.1118 6.1118 k = 0.3375 0.3498 0.3464 ( 4628 PWs) bands (ev): -17.9512 -17.9512 -17.9512 -17.9512 -16.3170 -16.3170 -16.3170 -16.3170 -7.8889 -7.8889 -7.8880 -7.8880 -4.8412 -4.8412 -4.8406 -4.8406 -4.4193 -4.4193 -4.4185 -4.4185 -3.2658 -3.2658 -3.2649 -3.2649 -1.9088 -1.9088 -1.9082 -1.9082 -1.5967 -1.5967 -1.5966 -1.5966 5.4097 5.4097 5.4098 5.4098 6.1029 6.1029 6.1058 6.1058 k = 0.3250 0.3498 0.3464 ( 4612 PWs) bands (ev): -17.9527 -17.9527 -17.9526 -17.9526 -16.3179 -16.3179 -16.3179 -16.3179 -7.8912 -7.8912 -7.8903 -7.8903 -4.8255 -4.8255 -4.8249 -4.8249 -4.4180 -4.4180 -4.4173 -4.4173 -3.2654 -3.2654 -3.2644 -3.2644 -1.8991 -1.8991 -1.8985 -1.8985 -1.5983 -1.5983 -1.5982 -1.5982 5.4238 5.4238 5.4240 5.4240 6.0965 6.0965 6.0997 6.0997 k = 0.3125 0.3498 0.3464 ( 4616 PWs) bands (ev): -17.9543 -17.9543 -17.9542 -17.9542 -16.3189 -16.3189 -16.3189 -16.3189 -7.8936 -7.8936 -7.8927 -7.8927 -4.8094 -4.8094 -4.8087 -4.8087 -4.4164 -4.4164 -4.4156 -4.4156 -3.2650 -3.2650 -3.2639 -3.2639 -1.8893 -1.8893 -1.8887 -1.8887 -1.5997 -1.5997 -1.5997 -1.5997 5.4385 5.4385 5.4387 5.4387 6.0900 6.0900 6.0934 6.0934 k = 0.3000 0.3498 0.3464 ( 4612 PWs) bands (ev): -17.9559 -17.9559 -17.9558 -17.9558 -16.3199 -16.3199 -16.3199 -16.3199 -7.8961 -7.8961 -7.8952 -7.8952 -4.7930 -4.7930 -4.7923 -4.7923 -4.4143 -4.4143 -4.4135 -4.4135 -3.2646 -3.2646 -3.2635 -3.2635 -1.8793 -1.8793 -1.8787 -1.8787 -1.6009 -1.6009 -1.6008 -1.6008 5.4537 5.4537 5.4540 5.4540 6.0836 6.0836 6.0872 6.0872 k = 0.2875 0.3498 0.3464 ( 4616 PWs) bands (ev): -17.9575 -17.9575 -17.9575 -17.9575 -16.3210 -16.3210 -16.3210 -16.3210 -7.8987 -7.8987 -7.8977 -7.8977 -4.7765 -4.7765 -4.7758 -4.7758 -4.4117 -4.4117 -4.4109 -4.4109 -3.2643 -3.2643 -3.2632 -3.2632 -1.8693 -1.8693 -1.8687 -1.8687 -1.6018 -1.6018 -1.6017 -1.6017 5.4692 5.4692 5.4696 5.4696 6.0771 6.0771 6.0810 6.0810 k = 0.2750 0.3498 0.3464 ( 4616 PWs) bands (ev): -17.9592 -17.9592 -17.9592 -17.9592 -16.3220 -16.3220 -16.3220 -16.3220 -7.9013 -7.9013 -7.9003 -7.9003 -4.7601 -4.7601 -4.7593 -4.7593 -4.4085 -4.4085 -4.4077 -4.4077 -3.2640 -3.2640 -3.2629 -3.2629 -1.8595 -1.8595 -1.8589 -1.8589 -1.6022 -1.6022 -1.6021 -1.6021 5.4850 5.4850 5.4855 5.4855 6.0709 6.0709 6.0749 6.0749 k = 0.2625 0.3498 0.3464 ( 4600 PWs) bands (ev): -17.9609 -17.9609 -17.9609 -17.9609 -16.3231 -16.3231 -16.3231 -16.3231 -7.9039 -7.9039 -7.9029 -7.9029 -4.7440 -4.7440 -4.7432 -4.7432 -4.4045 -4.4045 -4.4037 -4.4037 -3.2638 -3.2638 -3.2626 -3.2626 -1.8500 -1.8500 -1.8495 -1.8495 -1.6021 -1.6021 -1.6019 -1.6019 5.5009 5.5009 5.5015 5.5015 6.0648 6.0648 6.0691 6.0691 k = 0.2500 0.3498 0.3464 ( 4600 PWs) bands (ev): -17.9626 -17.9626 -17.9626 -17.9626 -16.3241 -16.3241 -16.3241 -16.3241 -7.9065 -7.9065 -7.9055 -7.9055 -4.7283 -4.7283 -4.7276 -4.7276 -4.3998 -4.3998 -4.3990 -4.3990 -3.2636 -3.2636 -3.2624 -3.2624 -1.8410 -1.8410 -1.8405 -1.8405 -1.6014 -1.6014 -1.6012 -1.6012 5.5168 5.5168 5.5175 5.5175 6.0591 6.0591 6.0635 6.0635 k = 0.2375 0.3498 0.3464 ( 4608 PWs) bands (ev): -17.9643 -17.9643 -17.9643 -17.9643 -16.3252 -16.3252 -16.3252 -16.3252 -7.9091 -7.9091 -7.9081 -7.9081 -4.7134 -4.7134 -4.7126 -4.7126 -4.3942 -4.3942 -4.3935 -4.3935 -3.2635 -3.2635 -3.2623 -3.2623 -1.8327 -1.8327 -1.8322 -1.8322 -1.6000 -1.6000 -1.5997 -1.5997 5.5326 5.5326 5.5334 5.5334 6.0537 6.0537 6.0583 6.0583 k = 0.2250 0.3498 0.3464 ( 4608 PWs) bands (ev): -17.9660 -17.9660 -17.9660 -17.9660 -16.3263 -16.3263 -16.3263 -16.3263 -7.9117 -7.9117 -7.9107 -7.9107 -4.6993 -4.6993 -4.6985 -4.6985 -4.3877 -4.3877 -4.3870 -4.3870 -3.2635 -3.2635 -3.2623 -3.2623 -1.8251 -1.8251 -1.8247 -1.8247 -1.5978 -1.5978 -1.5974 -1.5974 5.5481 5.5481 5.5491 5.5491 6.0488 6.0488 6.0536 6.0536 k = 0.2125 0.3498 0.3464 ( 4612 PWs) bands (ev): -17.9677 -17.9677 -17.9677 -17.9677 -16.3273 -16.3273 -16.3273 -16.3273 -7.9142 -7.9142 -7.9132 -7.9132 -4.6862 -4.6862 -4.6854 -4.6854 -4.3802 -4.3802 -4.3796 -4.3796 -3.2635 -3.2635 -3.2623 -3.2623 -1.8183 -1.8183 -1.8180 -1.8180 -1.5947 -1.5947 -1.5943 -1.5943 5.5633 5.5633 5.5643 5.5643 6.0444 6.0444 6.0494 6.0494 k = 0.2000 0.3498 0.3464 ( 4608 PWs) bands (ev): -17.9694 -17.9694 -17.9693 -17.9693 -16.3284 -16.3284 -16.3284 -16.3284 -7.9167 -7.9167 -7.9157 -7.9157 -4.6742 -4.6742 -4.6735 -4.6735 -4.3718 -4.3718 -4.3712 -4.3712 -3.2636 -3.2636 -3.2624 -3.2624 -1.8126 -1.8126 -1.8123 -1.8123 -1.5908 -1.5908 -1.5903 -1.5903 5.5778 5.5778 5.5791 5.5791 6.0406 6.0406 6.0458 6.0458 k = 0.1875 0.3498 0.3464 ( 4608 PWs) bands (ev): -17.9710 -17.9710 -17.9709 -17.9709 -16.3294 -16.3294 -16.3294 -16.3294 -7.9191 -7.9191 -7.9182 -7.9182 -4.6633 -4.6633 -4.6627 -4.6627 -4.3626 -4.3626 -4.3620 -4.3620 -3.2638 -3.2638 -3.2626 -3.2626 -1.8078 -1.8078 -1.8076 -1.8076 -1.5861 -1.5861 -1.5855 -1.5855 5.5918 5.5918 5.5932 5.5932 6.0375 6.0375 6.0428 6.0428 k = 0.1750 0.3498 0.3464 ( 4616 PWs) bands (ev): -17.9725 -17.9725 -17.9725 -17.9725 -16.3303 -16.3303 -16.3303 -16.3303 -7.9214 -7.9214 -7.9205 -7.9205 -4.6538 -4.6538 -4.6531 -4.6531 -4.3525 -4.3525 -4.3521 -4.3521 -3.2640 -3.2640 -3.2628 -3.2628 -1.8040 -1.8040 -1.8038 -1.8038 -1.5806 -1.5806 -1.5800 -1.5800 5.6049 5.6049 5.6064 5.6064 6.0351 6.0351 6.0405 6.0405 k = 0.1625 0.3498 0.3464 ( 4616 PWs) bands (ev): -17.9740 -17.9740 -17.9740 -17.9740 -16.3313 -16.3313 -16.3313 -16.3313 -7.9236 -7.9236 -7.9228 -7.9228 -4.6454 -4.6454 -4.6448 -4.6448 -4.3419 -4.3419 -4.3415 -4.3415 -3.2643 -3.2643 -3.2631 -3.2631 -1.8011 -1.8011 -1.8009 -1.8009 -1.5745 -1.5745 -1.5739 -1.5739 5.6172 5.6172 5.6188 5.6188 6.0335 6.0335 6.0389 6.0389 k = 0.1500 0.3498 0.3464 ( 4624 PWs) bands (ev): -17.9754 -17.9754 -17.9754 -17.9754 -16.3322 -16.3322 -16.3322 -16.3322 -7.9257 -7.9257 -7.9249 -7.9249 -4.6381 -4.6381 -4.6376 -4.6376 -4.3308 -4.3308 -4.3305 -4.3305 -3.2646 -3.2646 -3.2634 -3.2634 -1.7990 -1.7990 -1.7989 -1.7989 -1.5680 -1.5680 -1.5674 -1.5674 5.6285 5.6285 5.6302 5.6302 6.0327 6.0327 6.0381 6.0381 k = 0.1375 0.3498 0.3464 ( 4616 PWs) bands (ev): -17.9768 -17.9768 -17.9767 -17.9767 -16.3330 -16.3330 -16.3330 -16.3330 -7.9277 -7.9277 -7.9270 -7.9270 -4.6319 -4.6319 -4.6315 -4.6315 -4.3196 -4.3196 -4.3193 -4.3193 -3.2649 -3.2649 -3.2638 -3.2638 -1.7976 -1.7976 -1.7976 -1.7976 -1.5611 -1.5611 -1.5605 -1.5605 5.6388 5.6388 5.6405 5.6405 6.0326 6.0326 6.0379 6.0379 k = 0.1250 0.3498 0.3464 ( 4620 PWs) bands (ev): -17.9780 -17.9780 -17.9780 -17.9780 -16.3338 -16.3338 -16.3338 -16.3338 -7.9295 -7.9295 -7.9289 -7.9289 -4.6267 -4.6267 -4.6263 -4.6263 -4.3083 -4.3083 -4.3082 -4.3082 -3.2653 -3.2653 -3.2642 -3.2642 -1.7969 -1.7969 -1.7969 -1.7969 -1.5542 -1.5542 -1.5536 -1.5536 5.6480 5.6480 5.6497 5.6497 6.0332 6.0332 6.0384 6.0384 k = 0.1125 0.3498 0.3464 ( 4620 PWs) bands (ev): -17.9792 -17.9792 -17.9791 -17.9791 -16.3345 -16.3345 -16.3345 -16.3345 -7.9312 -7.9312 -7.9306 -7.9306 -4.6224 -4.6224 -4.6220 -4.6220 -4.2973 -4.2973 -4.2972 -4.2972 -3.2657 -3.2657 -3.2647 -3.2647 -1.7966 -1.7966 -1.7966 -1.7966 -1.5473 -1.5473 -1.5467 -1.5467 5.6561 5.6561 5.6579 5.6579 6.0344 6.0344 6.0395 6.0395 k = 0.1000 0.3498 0.3464 ( 4616 PWs) bands (ev): -17.9802 -17.9802 -17.9802 -17.9802 -16.3352 -16.3352 -16.3352 -16.3352 -7.9328 -7.9328 -7.9322 -7.9322 -4.6188 -4.6188 -4.6185 -4.6185 -4.2868 -4.2868 -4.2868 -4.2868 -3.2660 -3.2660 -3.2651 -3.2651 -1.7967 -1.7967 -1.7967 -1.7967 -1.5407 -1.5407 -1.5401 -1.5401 5.6632 5.6632 5.6649 5.6649 6.0362 6.0362 6.0409 6.0409 k = 0.0875 0.3498 0.3464 ( 4624 PWs) bands (ev): -17.9812 -17.9812 -17.9811 -17.9811 -16.3358 -16.3358 -16.3358 -16.3358 -7.9341 -7.9341 -7.9336 -7.9336 -4.6158 -4.6158 -4.6156 -4.6156 -4.2771 -4.2771 -4.2770 -4.2770 -3.2664 -3.2664 -3.2656 -3.2656 -1.7970 -1.7970 -1.7970 -1.7970 -1.5344 -1.5344 -1.5339 -1.5339 5.6692 5.6692 5.6708 5.6708 6.0383 6.0383 6.0427 6.0427 k = 0.0750 0.3498 0.3464 ( 4624 PWs) bands (ev): -17.9820 -17.9820 -17.9820 -17.9820 -16.3363 -16.3363 -16.3363 -16.3363 -7.9353 -7.9353 -7.9349 -7.9349 -4.6135 -4.6135 -4.6133 -4.6133 -4.2681 -4.2681 -4.2681 -4.2681 -3.2667 -3.2667 -3.2660 -3.2660 -1.7975 -1.7975 -1.7975 -1.7975 -1.5287 -1.5287 -1.5283 -1.5283 5.6743 5.6743 5.6757 5.6757 6.0407 6.0407 6.0446 6.0446 k = 0.0625 0.3498 0.3464 ( 4628 PWs) bands (ev): -17.9827 -17.9827 -17.9827 -17.9827 -16.3367 -16.3367 -16.3367 -16.3367 -7.9364 -7.9364 -7.9360 -7.9360 -4.6116 -4.6116 -4.6114 -4.6114 -4.2603 -4.2603 -4.2603 -4.2603 -3.2670 -3.2670 -3.2664 -3.2664 -1.7980 -1.7980 -1.7980 -1.7980 -1.5237 -1.5237 -1.5233 -1.5233 5.6784 5.6784 5.6797 5.6797 6.0431 6.0431 6.0465 6.0465 k = 0.0500 0.3498 0.3464 ( 4624 PWs) bands (ev): -17.9833 -17.9833 -17.9833 -17.9833 -16.3371 -16.3371 -16.3371 -16.3371 -7.9372 -7.9372 -7.9369 -7.9369 -4.6101 -4.6101 -4.6100 -4.6100 -4.2537 -4.2537 -4.2537 -4.2537 -3.2673 -3.2673 -3.2668 -3.2668 -1.7986 -1.7986 -1.7985 -1.7985 -1.5194 -1.5194 -1.5191 -1.5191 5.6817 5.6817 5.6828 5.6828 6.0455 6.0455 6.0483 6.0483 k = 0.0375 0.3498 0.3464 ( 4628 PWs) bands (ev): -17.9838 -17.9838 -17.9838 -17.9838 -16.3374 -16.3374 -16.3374 -16.3374 -7.9379 -7.9379 -7.9376 -7.9376 -4.6090 -4.6090 -4.6090 -4.6090 -4.2484 -4.2484 -4.2484 -4.2484 -3.2675 -3.2675 -3.2671 -3.2671 -1.7991 -1.7991 -1.7990 -1.7990 -1.5160 -1.5160 -1.5157 -1.5157 5.6842 5.6842 5.6851 5.6851 6.0476 6.0476 6.0497 6.0497 k = 0.0250 0.3498 0.3464 ( 4616 PWs) bands (ev): -17.9841 -17.9841 -17.9841 -17.9841 -16.3376 -16.3376 -16.3376 -16.3376 -7.9383 -7.9383 -7.9382 -7.9382 -4.6083 -4.6083 -4.6082 -4.6082 -4.2446 -4.2446 -4.2446 -4.2446 -3.2676 -3.2676 -3.2673 -3.2673 -1.7994 -1.7994 -1.7994 -1.7994 -1.5134 -1.5134 -1.5133 -1.5133 5.6861 5.6861 5.6866 5.6866 6.0493 6.0493 6.0507 6.0507 k = 0.0125 0.3498 0.3464 ( 4608 PWs) bands (ev): -17.9843 -17.9843 -17.9843 -17.9843 -16.3377 -16.3377 -16.3377 -16.3377 -7.9386 -7.9386 -7.9385 -7.9385 -4.6078 -4.6078 -4.6078 -4.6078 -4.2423 -4.2423 -4.2423 -4.2423 -3.2676 -3.2676 -3.2675 -3.2675 -1.7996 -1.7996 -1.7996 -1.7996 -1.5119 -1.5119 -1.5118 -1.5118 5.6872 5.6872 5.6875 5.6875 6.0505 6.0505 6.0513 6.0513 k = 0.0000 0.3498 0.3464 ( 4604 PWs) bands (ev): -17.9843 -17.9843 -17.9843 -17.9843 -16.3378 -16.3378 -16.3378 -16.3378 -7.9386 -7.9386 -7.9386 -7.9386 -4.6077 -4.6077 -4.6077 -4.6077 -4.2415 -4.2415 -4.2415 -4.2415 -3.2676 -3.2676 -3.2676 -3.2676 -1.7997 -1.7997 -1.7997 -1.7997 -1.5114 -1.5114 -1.5114 -1.5114 5.6877 5.6877 5.6877 5.6877 6.0512 6.0512 6.0512 6.0512 k = 0.0000 0.3498 0.3464 ( 4604 PWs) bands (ev): -17.9843 -17.9843 -17.9843 -17.9843 -16.3378 -16.3378 -16.3378 -16.3378 -7.9386 -7.9386 -7.9386 -7.9386 -4.6077 -4.6077 -4.6077 -4.6077 -4.2415 -4.2415 -4.2415 -4.2415 -3.2676 -3.2676 -3.2676 -3.2676 -1.7997 -1.7997 -1.7997 -1.7997 -1.5114 -1.5114 -1.5114 -1.5114 5.6877 5.6877 5.6877 5.6877 6.0512 6.0512 6.0512 6.0512 k = 0.0000 0.3373 0.3464 ( 4618 PWs) bands (ev): -17.9872 -17.9872 -17.9816 -17.9816 -16.3386 -16.3386 -16.3369 -16.3369 -7.9460 -7.9460 -7.9312 -7.9312 -4.6210 -4.6210 -4.5944 -4.5944 -4.2477 -4.2477 -4.2354 -4.2354 -3.2731 -3.2731 -3.2625 -3.2625 -1.8117 -1.8117 -1.7870 -1.7870 -1.5152 -1.5152 -1.5073 -1.5073 5.6643 5.6643 5.7116 5.7116 6.0419 6.0419 6.0605 6.0605 k = 0.0000 0.3249 0.3464 ( 4626 PWs) bands (ev): -17.9900 -17.9900 -17.9788 -17.9788 -16.3394 -16.3394 -16.3360 -16.3360 -7.9533 -7.9533 -7.9237 -7.9237 -4.6342 -4.6342 -4.5811 -4.5811 -4.2539 -4.2539 -4.2293 -4.2293 -3.2790 -3.2790 -3.2579 -3.2579 -1.8227 -1.8227 -1.7737 -1.7737 -1.5189 -1.5189 -1.5032 -1.5032 5.6416 5.6416 5.7361 5.7361 6.0326 6.0326 6.0698 6.0698 k = 0.0000 0.3124 0.3464 ( 4622 PWs) bands (ev): -17.9928 -17.9928 -17.9761 -17.9761 -16.3401 -16.3401 -16.3351 -16.3351 -7.9605 -7.9605 -7.9162 -7.9162 -4.6474 -4.6474 -4.5679 -4.5679 -4.2601 -4.2601 -4.2233 -4.2233 -3.2852 -3.2852 -3.2540 -3.2540 -1.8328 -1.8328 -1.7598 -1.7598 -1.5225 -1.5225 -1.4989 -1.4989 5.6196 5.6196 5.7611 5.7611 6.0235 6.0235 6.0791 6.0791 k = 0.0000 0.2999 0.3464 ( 4626 PWs) bands (ev): -17.9956 -17.9956 -17.9734 -17.9734 -16.3408 -16.3408 -16.3342 -16.3342 -7.9675 -7.9675 -7.9088 -7.9088 -4.6605 -4.6605 -4.5547 -4.5547 -4.2663 -4.2663 -4.2175 -4.2175 -3.2915 -3.2915 -3.2507 -3.2507 -1.8419 -1.8419 -1.7455 -1.7455 -1.5258 -1.5258 -1.4945 -1.4945 5.5984 5.5984 5.7866 5.7866 6.0145 6.0145 6.0884 6.0884 k = 0.0000 0.2874 0.3464 ( 4624 PWs) bands (ev): -17.9984 -17.9984 -17.9708 -17.9708 -16.3415 -16.3415 -16.3333 -16.3333 -7.9745 -7.9745 -7.9013 -7.9013 -4.6734 -4.6734 -4.5416 -4.5416 -4.2724 -4.2724 -4.2117 -4.2117 -3.2980 -3.2980 -3.2482 -3.2482 -1.8499 -1.8499 -1.7309 -1.7309 -1.5290 -1.5290 -1.4901 -1.4901 5.5779 5.5779 5.8125 5.8125 6.0056 6.0056 6.0976 6.0976 k = 0.0000 0.2749 0.3464 ( 4640 PWs) bands (ev): -18.0012 -18.0012 -17.9683 -17.9683 -16.3421 -16.3421 -16.3323 -16.3323 -7.9812 -7.9812 -7.8940 -7.8940 -4.6863 -4.6863 -4.5286 -4.5286 -4.2786 -4.2786 -4.2061 -4.2061 -3.3045 -3.3045 -3.2465 -3.2465 -1.8568 -1.8568 -1.7160 -1.7160 -1.5320 -1.5320 -1.4855 -1.4855 5.5583 5.5583 5.8387 5.8387 5.9969 5.9969 6.1066 6.1066 k = 0.0000 0.2624 0.3464 ( 4636 PWs) bands (ev): -18.0039 -18.0039 -17.9658 -17.9658 -16.3426 -16.3426 -16.3313 -16.3313 -7.9878 -7.9878 -7.8867 -7.8867 -4.6989 -4.6989 -4.5157 -4.5157 -4.2846 -4.2846 -4.2007 -4.2007 -3.3109 -3.3109 -3.2457 -3.2457 -1.8625 -1.8625 -1.7011 -1.7011 -1.5348 -1.5348 -1.4810 -1.4810 5.5395 5.5395 5.8652 5.8652 5.9884 5.9884 6.1155 6.1155 k = 0.0000 0.2499 0.3464 ( 4624 PWs) bands (ev): -18.0066 -18.0066 -17.9634 -17.9634 -16.3432 -16.3432 -16.3304 -16.3304 -7.9941 -7.9941 -7.8795 -7.8795 -4.7113 -4.7113 -4.5030 -4.5030 -4.2905 -4.2905 -4.1954 -4.1954 -3.3172 -3.3172 -3.2457 -3.2457 -1.8671 -1.8671 -1.6861 -1.6861 -1.5374 -1.5374 -1.4763 -1.4763 5.5216 5.5216 5.8918 5.8918 5.9801 5.9801 6.1242 6.1242 k = 0.0000 0.2374 0.3464 ( 4618 PWs) bands (ev): -18.0092 -18.0092 -17.9611 -17.9611 -16.3437 -16.3437 -16.3294 -16.3294 -8.0003 -8.0003 -7.8725 -7.8725 -4.7234 -4.7234 -4.4905 -4.4905 -4.2963 -4.2963 -4.1903 -4.1903 -3.3234 -3.3234 -3.2466 -3.2466 -1.8705 -1.8705 -1.6712 -1.6712 -1.5398 -1.5398 -1.4717 -1.4717 5.5046 5.5046 5.9185 5.9185 5.9720 5.9720 6.1327 6.1327 k = 0.0000 0.2249 0.3464 ( 4612 PWs) bands (ev): -18.0118 -18.0118 -17.9588 -17.9588 -16.3441 -16.3441 -16.3284 -16.3284 -8.0062 -8.0062 -7.8656 -7.8656 -4.7353 -4.7353 -4.4781 -4.4781 -4.3020 -4.3020 -4.1854 -4.1854 -3.3294 -3.3294 -3.2484 -3.2484 -1.8727 -1.8727 -1.6566 -1.6566 -1.5420 -1.5420 -1.4671 -1.4671 5.4885 5.4885 5.9452 5.9452 5.9644 5.9644 6.1409 6.1409 k = 0.0000 0.2124 0.3464 ( 4620 PWs) bands (ev): -18.0143 -18.0143 -17.9567 -17.9567 -16.3445 -16.3445 -16.3275 -16.3275 -8.0119 -8.0119 -7.8589 -7.8589 -4.7468 -4.7468 -4.4660 -4.4660 -4.3074 -4.3074 -4.1807 -4.1807 -3.3351 -3.3351 -3.2510 -3.2510 -1.8739 -1.8739 -1.6422 -1.6422 -1.5440 -1.5440 -1.4626 -1.4626 5.4734 5.4734 5.9565 5.9565 5.9721 5.9721 6.1485 6.1485 k = 0.0000 0.1999 0.3464 ( 4622 PWs) bands (ev): -18.0167 -18.0167 -17.9547 -17.9547 -16.3449 -16.3449 -16.3265 -16.3265 -8.0173 -8.0173 -7.8525 -7.8525 -4.7580 -4.7580 -4.4541 -4.4541 -4.3127 -4.3127 -4.1762 -4.1762 -3.3406 -3.3406 -3.2544 -3.2544 -1.8741 -1.8741 -1.6282 -1.6282 -1.5458 -1.5458 -1.4581 -1.4581 5.4592 5.4592 5.9495 5.9495 5.9983 5.9983 6.1468 6.1468 k = 0.0000 0.1874 0.3464 ( 4614 PWs) bands (ev): -18.0190 -18.0190 -17.9527 -17.9527 -16.3452 -16.3452 -16.3256 -16.3256 -8.0225 -8.0225 -7.8463 -7.8463 -4.7687 -4.7687 -4.4426 -4.4426 -4.3178 -4.3178 -4.1720 -4.1720 -3.3458 -3.3458 -3.2585 -3.2585 -1.8734 -1.8734 -1.6147 -1.6147 -1.5475 -1.5475 -1.4536 -1.4536 5.4460 5.4460 5.9426 5.9426 6.0242 6.0242 6.1151 6.1151 k = 0.0000 0.1749 0.3464 ( 4618 PWs) bands (ev): -18.0212 -18.0212 -17.9509 -17.9509 -16.3455 -16.3455 -16.3247 -16.3247 -8.0273 -8.0273 -7.8404 -7.8404 -4.7789 -4.7789 -4.4314 -4.4314 -4.3227 -4.3227 -4.1679 -4.1679 -3.3507 -3.3507 -3.2632 -3.2632 -1.8718 -1.8718 -1.6017 -1.6017 -1.5490 -1.5490 -1.4493 -1.4493 5.4338 5.4338 5.9361 5.9361 6.0490 6.0490 6.0818 6.0818 k = 0.0000 0.1624 0.3464 ( 4620 PWs) bands (ev): -18.0233 -18.0233 -17.9492 -17.9492 -16.3458 -16.3458 -16.3239 -16.3239 -8.0319 -8.0319 -7.8347 -7.8347 -4.7887 -4.7887 -4.4206 -4.4206 -4.3273 -4.3273 -4.1642 -4.1642 -3.3552 -3.3552 -3.2685 -3.2685 -1.8695 -1.8695 -1.5894 -1.5894 -1.5503 -1.5503 -1.4451 -1.4451 5.4226 5.4226 5.9300 5.9300 6.0452 6.0452 6.0768 6.0768 k = 0.0000 0.1499 0.3464 ( 4622 PWs) bands (ev): -18.0253 -18.0253 -17.9476 -17.9476 -16.3460 -16.3460 -16.3231 -16.3231 -8.0362 -8.0362 -7.8294 -7.8294 -4.7979 -4.7979 -4.4103 -4.4103 -4.3317 -4.3317 -4.1606 -4.1606 -3.3594 -3.3594 -3.2741 -3.2741 -1.8667 -1.8667 -1.5777 -1.5777 -1.5515 -1.5515 -1.4411 -1.4411 5.4124 5.4124 5.9242 5.9242 6.0130 6.0130 6.1002 6.1002 k = 0.0000 0.1374 0.3464 ( 4614 PWs) bands (ev): -18.0271 -18.0271 -17.9461 -17.9461 -16.3462 -16.3462 -16.3223 -16.3223 -8.0401 -8.0401 -7.8244 -7.8244 -4.8066 -4.8066 -4.4005 -4.4005 -4.3357 -4.3357 -4.1573 -4.1573 -3.3633 -3.3633 -3.2800 -3.2800 -1.8634 -1.8634 -1.5668 -1.5668 -1.5525 -1.5525 -1.4373 -1.4373 5.4032 5.4032 5.9189 5.9189 5.9812 5.9812 6.1234 6.1234 k = 0.0000 0.1249 0.3464 ( 4604 PWs) bands (ev): -18.0288 -18.0288 -17.9447 -17.9447 -16.3463 -16.3463 -16.3216 -16.3216 -8.0438 -8.0438 -7.8197 -7.8197 -4.8146 -4.8146 -4.3913 -4.3913 -4.3395 -4.3395 -4.1543 -4.1543 -3.3668 -3.3668 -3.2860 -3.2860 -1.8599 -1.8599 -1.5567 -1.5567 -1.5534 -1.5534 -1.4336 -1.4336 5.3950 5.3950 5.9139 5.9139 5.9507 5.9507 6.1454 6.1454 k = 0.0000 0.1124 0.3464 ( 4596 PWs) bands (ev): -18.0304 -18.0304 -17.9435 -17.9435 -16.3465 -16.3465 -16.3209 -16.3209 -8.0471 -8.0471 -7.8155 -7.8155 -4.8220 -4.8220 -4.3826 -4.3826 -4.3430 -4.3430 -4.1516 -4.1516 -3.3700 -3.3700 -3.2920 -3.2920 -1.8562 -1.8562 -1.5542 -1.5542 -1.5474 -1.5474 -1.4302 -1.4302 5.3878 5.3878 5.9093 5.9093 5.9219 5.9219 6.1660 6.1660 k = 0.0000 0.1000 0.3464 ( 4596 PWs) bands (ev): -18.0318 -18.0318 -17.9424 -17.9424 -16.3466 -16.3466 -16.3203 -16.3203 -8.0501 -8.0501 -7.8116 -7.8116 -4.8287 -4.8287 -4.3747 -4.3747 -4.3461 -4.3461 -4.1491 -4.1491 -3.3728 -3.3728 -3.2978 -3.2978 -1.8524 -1.8524 -1.5549 -1.5549 -1.5391 -1.5391 -1.4270 -1.4270 5.3815 5.3815 5.8947 5.8947 5.9056 5.9056 6.1844 6.1844 k = 0.0000 0.0875 0.3464 ( 4602 PWs) bands (ev): -18.0331 -18.0331 -17.9414 -17.9414 -16.3467 -16.3467 -16.3197 -16.3197 -8.0527 -8.0527 -7.8082 -7.8082 -4.8347 -4.8347 -4.3675 -4.3675 -4.3489 -4.3489 -4.1469 -4.1469 -3.3752 -3.3752 -3.3034 -3.3034 -1.8488 -1.8488 -1.5554 -1.5554 -1.5316 -1.5316 -1.4242 -1.4242 5.3761 5.3761 5.8704 5.8704 5.9019 5.9019 6.1989 6.1989 k = 0.0000 0.0750 0.3464 ( 4606 PWs) bands (ev): -18.0342 -18.0342 -17.9406 -17.9406 -16.3468 -16.3468 -16.3193 -16.3193 -8.0550 -8.0550 -7.8051 -7.8051 -4.8399 -4.8399 -4.3611 -4.3611 -4.3514 -4.3514 -4.1449 -4.1449 -3.3774 -3.3774 -3.3085 -3.3085 -1.8454 -1.8454 -1.5559 -1.5559 -1.5251 -1.5251 -1.4216 -1.4216 5.3716 5.3716 5.8485 5.8485 5.8987 5.8987 6.2079 6.2079 k = 0.0000 0.0625 0.3464 ( 4604 PWs) bands (ev): -18.0352 -18.0352 -17.9398 -17.9398 -16.3469 -16.3469 -16.3189 -16.3189 -8.0570 -8.0570 -7.8026 -7.8026 -4.8444 -4.8444 -4.3556 -4.3556 -4.3534 -4.3534 -4.1433 -4.1433 -3.3792 -3.3792 -3.3131 -3.3131 -1.8423 -1.8423 -1.5563 -1.5563 -1.5196 -1.5196 -1.4194 -1.4194 5.3679 5.3679 5.8295 5.8295 5.8960 5.8960 6.2130 6.2130 k = 0.0000 0.0500 0.3464 ( 4604 PWs) bands (ev): -18.0359 -18.0359 -17.9392 -17.9392 -16.3469 -16.3469 -16.3185 -16.3185 -8.0586 -8.0586 -7.8004 -7.8004 -4.8481 -4.8481 -4.3552 -4.3552 -4.3510 -4.3510 -4.1419 -4.1419 -3.3806 -3.3806 -3.3170 -3.3170 -1.8397 -1.8397 -1.5566 -1.5566 -1.5151 -1.5151 -1.4176 -1.4176 5.3650 5.3650 5.8137 5.8137 5.8938 5.8938 6.2164 6.2164 k = 0.0000 0.0375 0.3464 ( 4606 PWs) bands (ev): -18.0366 -18.0366 -17.9388 -17.9388 -16.3470 -16.3470 -16.3183 -16.3183 -8.0598 -8.0598 -7.7988 -7.7988 -4.8510 -4.8510 -4.3565 -4.3565 -4.3474 -4.3474 -4.1409 -4.1409 -3.3817 -3.3817 -3.3201 -3.3201 -1.8375 -1.8375 -1.5568 -1.5568 -1.5116 -1.5116 -1.4161 -1.4161 5.3628 5.3628 5.8011 5.8011 5.8920 5.8920 6.2188 6.2188 k = 0.0000 0.0250 0.3464 ( 4606 PWs) bands (ev): -18.0370 -18.0370 -17.9384 -17.9384 -16.3470 -16.3470 -16.3181 -16.3181 -8.0607 -8.0607 -7.7976 -7.7976 -4.8531 -4.8531 -4.3575 -4.3575 -4.3448 -4.3448 -4.1401 -4.1401 -3.3825 -3.3825 -3.3224 -3.3224 -1.8359 -1.8359 -1.5570 -1.5570 -1.5091 -1.5091 -1.4150 -1.4150 5.3612 5.3612 5.7920 5.7920 5.8908 5.8908 6.2204 6.2204 k = 0.0000 0.0125 0.3464 ( 4592 PWs) bands (ev): -18.0372 -18.0372 -17.9382 -17.9382 -16.3470 -16.3470 -16.3179 -16.3179 -8.0613 -8.0613 -7.7969 -7.7969 -4.8543 -4.8543 -4.3580 -4.3580 -4.3432 -4.3432 -4.1397 -4.1397 -3.3830 -3.3830 -3.3238 -3.3238 -1.8350 -1.8350 -1.5571 -1.5571 -1.5075 -1.5075 -1.4144 -1.4144 5.3603 5.3603 5.7864 5.7864 5.8901 5.8901 6.2214 6.2214 k = 0.0000 0.0000 0.3464 ( 4592 PWs) bands (ev): -18.0373 -18.0373 -17.9382 -17.9382 -16.3470 -16.3470 -16.3179 -16.3179 -8.0614 -8.0614 -7.7966 -7.7966 -4.8548 -4.8548 -4.3582 -4.3582 -4.3427 -4.3427 -4.1395 -4.1395 -3.3832 -3.3832 -3.3243 -3.3243 -1.8346 -1.8346 -1.5571 -1.5571 -1.5070 -1.5070 -1.4142 -1.4142 5.3600 5.3600 5.7846 5.7846 5.8898 5.8898 6.2217 6.2217 k = 0.0000 0.3498-0.0000 ( 4616 PWs) bands (ev): -18.0197 -18.0197 -18.0197 -18.0197 -16.2681 -16.2681 -16.2681 -16.2681 -8.1850 -8.1850 -8.1850 -8.1850 -4.6447 -4.6447 -4.6447 -4.6447 -4.2998 -4.2998 -4.2998 -4.2998 -2.8346 -2.8346 -2.8346 -2.8346 -1.5715 -1.5715 -1.5715 -1.5715 -1.3359 -1.3359 -1.3359 -1.3359 4.8704 4.8704 4.8704 4.8704 5.5536 5.5536 5.5536 5.5536 k = 0.0000 0.3498 0.0124 ( 4616 PWs) bands (ev): -18.0196 -18.0196 -18.0196 -18.0196 -16.2683 -16.2683 -16.2683 -16.2683 -8.1843 -8.1843 -8.1843 -8.1843 -4.6446 -4.6446 -4.6446 -4.6446 -4.2996 -4.2996 -4.2996 -4.2996 -2.8360 -2.8360 -2.8360 -2.8360 -1.5723 -1.5723 -1.5723 -1.5723 -1.3365 -1.3365 -1.3365 -1.3365 4.8726 4.8726 4.8726 4.8726 5.5552 5.5552 5.5552 5.5552 k = 0.0000 0.3498 0.0247 ( 4614 PWs) bands (ev): -18.0192 -18.0192 -18.0192 -18.0192 -16.2690 -16.2690 -16.2690 -16.2690 -8.1821 -8.1821 -8.1821 -8.1821 -4.6441 -4.6441 -4.6441 -4.6441 -4.2991 -4.2991 -4.2991 -4.2991 -2.8402 -2.8402 -2.8402 -2.8402 -1.5744 -1.5744 -1.5744 -1.5744 -1.3382 -1.3382 -1.3382 -1.3382 4.8789 4.8789 4.8789 4.8789 5.5598 5.5598 5.5598 5.5598 k = 0.0000 0.3498 0.0371 ( 4604 PWs) bands (ev): -18.0187 -18.0187 -18.0187 -18.0187 -16.2700 -16.2700 -16.2700 -16.2700 -8.1785 -8.1785 -8.1785 -8.1785 -4.6434 -4.6434 -4.6434 -4.6434 -4.2982 -4.2982 -4.2982 -4.2982 -2.8472 -2.8472 -2.8472 -2.8472 -1.5780 -1.5780 -1.5780 -1.5780 -1.3409 -1.3409 -1.3409 -1.3409 4.8894 4.8894 4.8894 4.8894 5.5673 5.5673 5.5673 5.5673 k = 0.0000 0.3498 0.0495 ( 4594 PWs) bands (ev): -18.0180 -18.0180 -18.0180 -18.0180 -16.2715 -16.2715 -16.2715 -16.2715 -8.1735 -8.1735 -8.1735 -8.1735 -4.6425 -4.6425 -4.6425 -4.6425 -4.2970 -4.2970 -4.2970 -4.2970 -2.8568 -2.8568 -2.8568 -2.8568 -1.5829 -1.5829 -1.5829 -1.5829 -1.3447 -1.3447 -1.3447 -1.3447 4.9041 4.9041 4.9041 4.9041 5.5776 5.5776 5.5776 5.5776 k = 0.0000 0.3498 0.0619 ( 4590 PWs) bands (ev): -18.0170 -18.0170 -18.0170 -18.0170 -16.2734 -16.2734 -16.2734 -16.2734 -8.1672 -8.1672 -8.1672 -8.1672 -4.6413 -4.6413 -4.6413 -4.6413 -4.2955 -4.2955 -4.2955 -4.2955 -2.8688 -2.8688 -2.8688 -2.8688 -1.5891 -1.5891 -1.5891 -1.5891 -1.3495 -1.3495 -1.3495 -1.3495 4.9227 4.9227 4.9227 4.9227 5.5905 5.5905 5.5905 5.5905 k = 0.0000 0.3498 0.0742 ( 4594 PWs) bands (ev): -18.0159 -18.0159 -18.0159 -18.0159 -16.2756 -16.2756 -16.2756 -16.2756 -8.1596 -8.1596 -8.1596 -8.1596 -4.6399 -4.6399 -4.6399 -4.6399 -4.2937 -4.2937 -4.2937 -4.2937 -2.8833 -2.8833 -2.8833 -2.8833 -1.5966 -1.5966 -1.5966 -1.5966 -1.3553 -1.3553 -1.3553 -1.3553 4.9452 4.9452 4.9452 4.9452 5.6059 5.6059 5.6059 5.6059 k = 0.0000 0.3498 0.0866 ( 4598 PWs) bands (ev): -18.0147 -18.0147 -18.0147 -18.0147 -16.2782 -16.2782 -16.2782 -16.2782 -8.1508 -8.1508 -8.1508 -8.1508 -4.6383 -4.6383 -4.6383 -4.6383 -4.2916 -4.2916 -4.2916 -4.2916 -2.8999 -2.8999 -2.8999 -2.8999 -1.6052 -1.6052 -1.6052 -1.6052 -1.3619 -1.3619 -1.3619 -1.3619 4.9713 4.9713 4.9713 4.9713 5.6236 5.6236 5.6236 5.6236 k = 0.0000 0.3498 0.0990 ( 4610 PWs) bands (ev): -18.0132 -18.0132 -18.0132 -18.0132 -16.2811 -16.2811 -16.2811 -16.2811 -8.1410 -8.1410 -8.1410 -8.1410 -4.6365 -4.6365 -4.6365 -4.6365 -4.2892 -4.2892 -4.2892 -4.2892 -2.9184 -2.9184 -2.9184 -2.9184 -1.6148 -1.6148 -1.6148 -1.6148 -1.3693 -1.3693 -1.3693 -1.3693 5.0010 5.0010 5.0010 5.0010 5.6435 5.6435 5.6435 5.6435 k = 0.0000 0.3498 0.1114 ( 4610 PWs) bands (ev): -18.0116 -18.0116 -18.0116 -18.0116 -16.2842 -16.2842 -16.2842 -16.2842 -8.1301 -8.1301 -8.1301 -8.1301 -4.6345 -4.6345 -4.6345 -4.6345 -4.2866 -4.2866 -4.2866 -4.2866 -2.9386 -2.9386 -2.9386 -2.9386 -1.6252 -1.6252 -1.6252 -1.6252 -1.3774 -1.3774 -1.3774 -1.3774 5.0338 5.0338 5.0338 5.0338 5.6653 5.6653 5.6653 5.6653 k = 0.0000 0.3498 0.1237 ( 4604 PWs) bands (ev): -18.0099 -18.0099 -18.0099 -18.0099 -16.2876 -16.2876 -16.2876 -16.2876 -8.1184 -8.1184 -8.1184 -8.1184 -4.6325 -4.6325 -4.6325 -4.6325 -4.2838 -4.2838 -4.2838 -4.2838 -2.9602 -2.9602 -2.9602 -2.9602 -1.6365 -1.6365 -1.6365 -1.6365 -1.3860 -1.3860 -1.3860 -1.3860 5.0696 5.0696 5.0696 5.0696 5.6888 5.6888 5.6888 5.6888 k = 0.0000 0.3498 0.1361 ( 4616 PWs) bands (ev): -18.0081 -18.0081 -18.0081 -18.0081 -16.2912 -16.2912 -16.2912 -16.2912 -8.1060 -8.1060 -8.1060 -8.1060 -4.6303 -4.6303 -4.6303 -4.6303 -4.2808 -4.2808 -4.2808 -4.2808 -2.9829 -2.9829 -2.9829 -2.9829 -1.6483 -1.6483 -1.6483 -1.6483 -1.3952 -1.3952 -1.3952 -1.3952 5.1080 5.1080 5.1080 5.1080 5.7138 5.7138 5.7138 5.7138 k = 0.0000 0.3498 0.1485 ( 4618 PWs) bands (ev): -18.0062 -18.0062 -18.0062 -18.0062 -16.2950 -16.2950 -16.2950 -16.2950 -8.0930 -8.0930 -8.0930 -8.0930 -4.6282 -4.6282 -4.6282 -4.6282 -4.2777 -4.2777 -4.2777 -4.2777 -3.0064 -3.0064 -3.0064 -3.0064 -1.6607 -1.6607 -1.6607 -1.6607 -1.4047 -1.4047 -1.4047 -1.4047 5.1487 5.1487 5.1487 5.1487 5.7400 5.7400 5.7400 5.7400 k = 0.0000 0.3498 0.1608 ( 4622 PWs) bands (ev): -18.0043 -18.0043 -18.0043 -18.0043 -16.2988 -16.2988 -16.2988 -16.2988 -8.0795 -8.0795 -8.0795 -8.0795 -4.6260 -4.6260 -4.6260 -4.6260 -4.2745 -4.2745 -4.2745 -4.2745 -3.0305 -3.0305 -3.0305 -3.0305 -1.6733 -1.6733 -1.6733 -1.6733 -1.4144 -1.4144 -1.4144 -1.4144 5.1914 5.1914 5.1914 5.1914 5.7670 5.7670 5.7670 5.7670 k = 0.0000 0.3498 0.1732 ( 4622 PWs) bands (ev): -18.0023 -18.0023 -18.0023 -18.0023 -16.3027 -16.3027 -16.3027 -16.3027 -8.0658 -8.0658 -8.0658 -8.0658 -4.6238 -4.6238 -4.6238 -4.6238 -4.2712 -4.2712 -4.2712 -4.2712 -3.0548 -3.0548 -3.0548 -3.0548 -1.6861 -1.6861 -1.6861 -1.6861 -1.4242 -1.4242 -1.4242 -1.4242 5.2355 5.2355 5.2355 5.2355 5.7946 5.7946 5.7946 5.7946 k = 0.0000 0.3498 0.1856 ( 4622 PWs) bands (ev): -18.0003 -18.0003 -18.0003 -18.0003 -16.3066 -16.3066 -16.3066 -16.3066 -8.0520 -8.0520 -8.0520 -8.0520 -4.6217 -4.6217 -4.6217 -4.6217 -4.2680 -4.2680 -4.2680 -4.2680 -3.0790 -3.0790 -3.0790 -3.0790 -1.6988 -1.6988 -1.6988 -1.6988 -1.4340 -1.4340 -1.4340 -1.4340 5.2806 5.2806 5.2806 5.2806 5.8224 5.8224 5.8224 5.8224 k = 0.0000 0.3498 0.1980 ( 4626 PWs) bands (ev): -17.9984 -17.9984 -17.9984 -17.9984 -16.3105 -16.3105 -16.3105 -16.3105 -8.0383 -8.0383 -8.0383 -8.0383 -4.6197 -4.6197 -4.6197 -4.6197 -4.2647 -4.2647 -4.2647 -4.2647 -3.1028 -3.1028 -3.1028 -3.1028 -1.7114 -1.7114 -1.7114 -1.7114 -1.4437 -1.4437 -1.4437 -1.4437 5.3263 5.3263 5.3263 5.3263 5.8500 5.8500 5.8500 5.8500 k = 0.0000 0.3498 0.2103 ( 4626 PWs) bands (ev): -17.9965 -17.9965 -17.9965 -17.9965 -16.3142 -16.3142 -16.3142 -16.3142 -8.0248 -8.0248 -8.0248 -8.0248 -4.6178 -4.6178 -4.6178 -4.6178 -4.2616 -4.2616 -4.2616 -4.2616 -3.1259 -3.1259 -3.1259 -3.1259 -1.7237 -1.7237 -1.7237 -1.7237 -1.4531 -1.4531 -1.4531 -1.4531 5.3719 5.3719 5.3719 5.3719 5.8772 5.8772 5.8772 5.8772 k = 0.0000 0.3498 0.2227 ( 4634 PWs) bands (ev): -17.9946 -17.9946 -17.9946 -17.9946 -16.3179 -16.3179 -16.3179 -16.3179 -8.0117 -8.0117 -8.0117 -8.0117 -4.6160 -4.6160 -4.6160 -4.6160 -4.2585 -4.2585 -4.2585 -4.2585 -3.1481 -3.1481 -3.1481 -3.1481 -1.7355 -1.7355 -1.7355 -1.7355 -1.4621 -1.4621 -1.4621 -1.4621 5.4169 5.4169 5.4169 5.4169 5.9035 5.9035 5.9035 5.9035 k = 0.0000 0.3498 0.2351 ( 4634 PWs) bands (ev): -17.9928 -17.9928 -17.9928 -17.9928 -16.3213 -16.3213 -16.3213 -16.3213 -7.9993 -7.9993 -7.9993 -7.9993 -4.6144 -4.6144 -4.6144 -4.6144 -4.2556 -4.2556 -4.2556 -4.2556 -3.1690 -3.1690 -3.1690 -3.1690 -1.7466 -1.7466 -1.7466 -1.7466 -1.4707 -1.4707 -1.4707 -1.4707 5.4606 5.4606 5.4606 5.4606 5.9286 5.9286 5.9286 5.9286 k = 0.0000 0.3498 0.2474 ( 4622 PWs) bands (ev): -17.9912 -17.9912 -17.9912 -17.9912 -16.3245 -16.3245 -16.3245 -16.3245 -7.9876 -7.9876 -7.9876 -7.9876 -4.6130 -4.6130 -4.6130 -4.6130 -4.2528 -4.2528 -4.2528 -4.2528 -3.1884 -3.1884 -3.1884 -3.1884 -1.7570 -1.7570 -1.7570 -1.7570 -1.4787 -1.4786 -1.4786 -1.4786 5.5024 5.5024 5.5024 5.5024 5.9522 5.9522 5.9522 5.9522 k = 0.0000 0.3498 0.2598 ( 4610 PWs) bands (ev): -17.9897 -17.9897 -17.9897 -17.9897 -16.3274 -16.3274 -16.3274 -16.3274 -7.9768 -7.9768 -7.9768 -7.9768 -4.6117 -4.6117 -4.6117 -4.6117 -4.2503 -4.2503 -4.2503 -4.2503 -3.2061 -3.2061 -3.2061 -3.2061 -1.7665 -1.7665 -1.7665 -1.7665 -1.4859 -1.4859 -1.4859 -1.4859 5.5416 5.5416 5.5416 5.5416 5.9739 5.9739 5.9739 5.9739 k = 0.0000 0.3498 0.2722 ( 4612 PWs) bands (ev): -17.9883 -17.9883 -17.9883 -17.9883 -16.3301 -16.3301 -16.3301 -16.3301 -7.9671 -7.9671 -7.9671 -7.9671 -4.6106 -4.6106 -4.6106 -4.6106 -4.2481 -4.2481 -4.2481 -4.2481 -3.2218 -3.2218 -3.2218 -3.2218 -1.7750 -1.7750 -1.7750 -1.7750 -1.4924 -1.4924 -1.4924 -1.4924 5.5775 5.5775 5.5775 5.5775 5.9934 5.9934 5.9934 5.9934 k = 0.0000 0.3498 0.2846 ( 4612 PWs) bands (ev): -17.9871 -17.9871 -17.9871 -17.9871 -16.3324 -16.3324 -16.3324 -16.3324 -7.9587 -7.9587 -7.9587 -7.9587 -4.6097 -4.6097 -4.6097 -4.6097 -4.2461 -4.2461 -4.2461 -4.2461 -3.2355 -3.2355 -3.2355 -3.2355 -1.7823 -1.7823 -1.7823 -1.7823 -1.4981 -1.4981 -1.4981 -1.4981 5.6094 5.6094 5.6094 5.6094 6.0105 6.0105 6.0105 6.0105 k = 0.0000 0.3498 0.2969 ( 4612 PWs) bands (ev): -17.9862 -17.9862 -17.9862 -17.9862 -16.3343 -16.3343 -16.3343 -16.3343 -7.9516 -7.9516 -7.9516 -7.9516 -4.6090 -4.6090 -4.6090 -4.6090 -4.2445 -4.2445 -4.2445 -4.2445 -3.2469 -3.2469 -3.2469 -3.2469 -1.7885 -1.7885 -1.7885 -1.7885 -1.5028 -1.5028 -1.5028 -1.5028 5.6366 5.6366 5.6366 5.6366 6.0248 6.0248 6.0248 6.0248 k = 0.0000 0.3498 0.3093 ( 4610 PWs) bands (ev): -17.9854 -17.9854 -17.9854 -17.9854 -16.3358 -16.3358 -16.3358 -16.3358 -7.9460 -7.9460 -7.9460 -7.9460 -4.6084 -4.6084 -4.6084 -4.6084 -4.2432 -4.2432 -4.2432 -4.2432 -3.2559 -3.2559 -3.2559 -3.2559 -1.7934 -1.7934 -1.7934 -1.7934 -1.5065 -1.5065 -1.5065 -1.5065 5.6585 5.6585 5.6585 5.6585 6.0362 6.0362 6.0362 6.0362 k = 0.0000 0.3498 0.3217 ( 4610 PWs) bands (ev): -17.9848 -17.9848 -17.9848 -17.9848 -16.3369 -16.3369 -16.3369 -16.3369 -7.9419 -7.9419 -7.9419 -7.9419 -4.6080 -4.6080 -4.6080 -4.6080 -4.2422 -4.2422 -4.2422 -4.2422 -3.2624 -3.2624 -3.2624 -3.2624 -1.7969 -1.7969 -1.7969 -1.7969 -1.5092 -1.5092 -1.5092 -1.5092 5.6745 5.6745 5.6745 5.6745 6.0445 6.0445 6.0445 6.0445 k = 0.0000 0.3498 0.3341 ( 4606 PWs) bands (ev): -17.9845 -17.9845 -17.9845 -17.9845 -16.3375 -16.3375 -16.3375 -16.3375 -7.9394 -7.9394 -7.9394 -7.9394 -4.6078 -4.6078 -4.6078 -4.6078 -4.2417 -4.2417 -4.2417 -4.2417 -3.2663 -3.2663 -3.2663 -3.2663 -1.7990 -1.7990 -1.7990 -1.7990 -1.5108 -1.5108 -1.5108 -1.5108 5.6844 5.6844 5.6844 5.6844 6.0495 6.0495 6.0495 6.0495 k = 0.0000 0.3498 0.3464 ( 4604 PWs) bands (ev): -17.9843 -17.9843 -17.9843 -17.9843 -16.3378 -16.3378 -16.3378 -16.3378 -7.9386 -7.9386 -7.9386 -7.9386 -4.6077 -4.6077 -4.6077 -4.6077 -4.2415 -4.2415 -4.2415 -4.2415 -3.2676 -3.2676 -3.2676 -3.2676 -1.7997 -1.7997 -1.7997 -1.7997 -1.5114 -1.5114 -1.5114 -1.5114 5.6877 5.6877 5.6877 5.6877 6.0512 6.0512 6.0512 6.0512 k = 0.5000-0.0000 0.3464 ( 4648 PWs) bands (ev): -17.9415 -17.9415 -17.9415 -17.9415 -16.3111 -16.3111 -16.3111 -16.3111 -7.8770 -7.8770 -7.8770 -7.8770 -4.8139 -4.8139 -4.8139 -4.8139 -4.4570 -4.4570 -4.4570 -4.4570 -3.2360 -3.2360 -3.2360 -3.2360 -2.0195 -2.0195 -2.0195 -2.0195 -1.7541 -1.7541 -1.7541 -1.7541 5.5592 5.5592 5.5592 5.5592 5.8459 5.8459 5.8459 5.8459 k = 0.5000-0.0000 0.3341 ( 4626 PWs) bands (ev): -17.9416 -17.9416 -17.9416 -17.9416 -16.3109 -16.3109 -16.3109 -16.3109 -7.8778 -7.8778 -7.8778 -7.8778 -4.8142 -4.8142 -4.8141 -4.8141 -4.4572 -4.4572 -4.4572 -4.4572 -3.2346 -3.2346 -3.2346 -3.2346 -2.0187 -2.0187 -2.0187 -2.0187 -1.7534 -1.7534 -1.7534 -1.7534 5.5556 5.5556 5.5556 5.5556 5.8431 5.8431 5.8431 5.8431 k = 0.5000-0.0000 0.3217 ( 4622 PWs) bands (ev): -17.9419 -17.9419 -17.9419 -17.9419 -16.3103 -16.3103 -16.3103 -16.3103 -7.8802 -7.8802 -7.8802 -7.8802 -4.8148 -4.8148 -4.8148 -4.8148 -4.4580 -4.4580 -4.4580 -4.4580 -3.2304 -3.2304 -3.2304 -3.2304 -2.0163 -2.0163 -2.0163 -2.0163 -1.7513 -1.7513 -1.7513 -1.7513 5.5447 5.5447 5.5447 5.5447 5.8349 5.8349 5.8349 5.8349 k = 0.5000-0.0000 0.3093 ( 4620 PWs) bands (ev): -17.9425 -17.9425 -17.9425 -17.9425 -16.3092 -16.3092 -16.3092 -16.3092 -7.8841 -7.8841 -7.8841 -7.8841 -4.8158 -4.8158 -4.8158 -4.8158 -4.4591 -4.4591 -4.4591 -4.4591 -3.2236 -3.2236 -3.2236 -3.2236 -2.0123 -2.0123 -2.0123 -2.0123 -1.7479 -1.7479 -1.7479 -1.7479 5.5268 5.5268 5.5268 5.5268 5.8213 5.8213 5.8213 5.8213 k = 0.5000-0.0000 0.2969 ( 4630 PWs) bands (ev): -17.9432 -17.9432 -17.9432 -17.9432 -16.3078 -16.3078 -16.3078 -16.3078 -7.8895 -7.8895 -7.8895 -7.8895 -4.8172 -4.8172 -4.8172 -4.8172 -4.4608 -4.4608 -4.4608 -4.4608 -3.2142 -3.2142 -3.2142 -3.2142 -2.0069 -2.0069 -2.0069 -2.0069 -1.7432 -1.7432 -1.7432 -1.7432 5.5024 5.5024 5.5024 5.5024 5.8026 5.8026 5.8026 5.8026 k = 0.5000-0.0000 0.2846 ( 4630 PWs) bands (ev): -17.9442 -17.9442 -17.9442 -17.9442 -16.3059 -16.3059 -16.3059 -16.3059 -7.8963 -7.8963 -7.8963 -7.8963 -4.8190 -4.8190 -4.8190 -4.8190 -4.4628 -4.4628 -4.4628 -4.4628 -3.2023 -3.2023 -3.2023 -3.2023 -2.0000 -2.0000 -2.0000 -2.0000 -1.7372 -1.7372 -1.7372 -1.7372 5.4721 5.4721 5.4721 5.4721 5.7793 5.7793 5.7793 5.7793 k = 0.5000-0.0000 0.2722 ( 4624 PWs) bands (ev): -17.9453 -17.9453 -17.9453 -17.9453 -16.3037 -16.3037 -16.3037 -16.3037 -7.9044 -7.9044 -7.9044 -7.9044 -4.8212 -4.8212 -4.8212 -4.8212 -4.4653 -4.4653 -4.4653 -4.4653 -3.1881 -3.1881 -3.1881 -3.1881 -1.9918 -1.9918 -1.9918 -1.9918 -1.7300 -1.7300 -1.7300 -1.7300 5.4365 5.4365 5.4365 5.4365 5.7517 5.7517 5.7517 5.7517 k = 0.5000-0.0000 0.2598 ( 4628 PWs) bands (ev): -17.9466 -17.9466 -17.9466 -17.9466 -16.3012 -16.3012 -16.3012 -16.3012 -7.9137 -7.9137 -7.9137 -7.9137 -4.8237 -4.8237 -4.8237 -4.8237 -4.4681 -4.4681 -4.4681 -4.4681 -3.1716 -3.1716 -3.1716 -3.1716 -1.9823 -1.9823 -1.9823 -1.9823 -1.7218 -1.7218 -1.7218 -1.7218 5.3964 5.3964 5.3964 5.3964 5.7204 5.7204 5.7204 5.7204 k = 0.5000-0.0000 0.2474 ( 4624 PWs) bands (ev): -17.9481 -17.9481 -17.9481 -17.9481 -16.2984 -16.2984 -16.2984 -16.2984 -7.9241 -7.9241 -7.9241 -7.9241 -4.8265 -4.8265 -4.8265 -4.8265 -4.4712 -4.4712 -4.4712 -4.4712 -3.1532 -3.1532 -3.1532 -3.1532 -1.9716 -1.9716 -1.9716 -1.9716 -1.7125 -1.7125 -1.7125 -1.7125 5.3525 5.3525 5.3525 5.3525 5.6860 5.6860 5.6860 5.6860 k = 0.5000-0.0000 0.2351 ( 4636 PWs) bands (ev): -17.9497 -17.9497 -17.9497 -17.9497 -16.2953 -16.2953 -16.2953 -16.2953 -7.9354 -7.9354 -7.9354 -7.9354 -4.8295 -4.8295 -4.8295 -4.8295 -4.4746 -4.4746 -4.4746 -4.4746 -3.1331 -3.1331 -3.1331 -3.1331 -1.9600 -1.9600 -1.9600 -1.9600 -1.7024 -1.7024 -1.7024 -1.7024 5.3056 5.3056 5.3056 5.3056 5.6489 5.6489 5.6489 5.6489 k = 0.5000-0.0000 0.2227 ( 4640 PWs) bands (ev): -17.9514 -17.9514 -17.9514 -17.9514 -16.2920 -16.2920 -16.2920 -16.2920 -7.9474 -7.9474 -7.9474 -7.9474 -4.8328 -4.8328 -4.8328 -4.8328 -4.4783 -4.4783 -4.4783 -4.4783 -3.1115 -3.1115 -3.1115 -3.1115 -1.9474 -1.9474 -1.9474 -1.9474 -1.6915 -1.6915 -1.6915 -1.6915 5.2566 5.2566 5.2566 5.2566 5.6098 5.6098 5.6098 5.6098 k = 0.5000-0.0000 0.2103 ( 4642 PWs) bands (ev): -17.9532 -17.9532 -17.9532 -17.9532 -16.2885 -16.2885 -16.2885 -16.2885 -7.9600 -7.9600 -7.9600 -7.9600 -4.8363 -4.8363 -4.8363 -4.8363 -4.4821 -4.4821 -4.4821 -4.4821 -3.0887 -3.0887 -3.0887 -3.0887 -1.9342 -1.9342 -1.9342 -1.9342 -1.6800 -1.6800 -1.6800 -1.6800 5.2060 5.2060 5.2060 5.2060 5.5692 5.5692 5.5692 5.5692 k = 0.5000-0.0000 0.1980 ( 4634 PWs) bands (ev): -17.9551 -17.9551 -17.9551 -17.9551 -16.2848 -16.2848 -16.2848 -16.2848 -7.9730 -7.9730 -7.9730 -7.9730 -4.8399 -4.8399 -4.8399 -4.8399 -4.4860 -4.4860 -4.4860 -4.4860 -3.0649 -3.0649 -3.0649 -3.0649 -1.9204 -1.9204 -1.9204 -1.9204 -1.6680 -1.6680 -1.6680 -1.6680 5.1547 5.1547 5.1547 5.1547 5.5278 5.5278 5.5278 5.5278 k = 0.5000-0.0000 0.1856 ( 4634 PWs) bands (ev): -17.9570 -17.9570 -17.9570 -17.9570 -16.2811 -16.2811 -16.2811 -16.2811 -7.9862 -7.9862 -7.9862 -7.9862 -4.8436 -4.8436 -4.8436 -4.8436 -4.4900 -4.4900 -4.4900 -4.4900 -3.0405 -3.0405 -3.0405 -3.0405 -1.9062 -1.9062 -1.9062 -1.9062 -1.6557 -1.6557 -1.6557 -1.6557 5.1033 5.1033 5.1033 5.1033 5.4860 5.4860 5.4860 5.4860 k = 0.5000-0.0000 0.1732 ( 4636 PWs) bands (ev): -17.9589 -17.9589 -17.9589 -17.9589 -16.2774 -16.2774 -16.2774 -16.2774 -7.9996 -7.9996 -7.9996 -7.9996 -4.8473 -4.8473 -4.8473 -4.8473 -4.4941 -4.4941 -4.4941 -4.4941 -3.0157 -3.0157 -3.0157 -3.0157 -1.8918 -1.8918 -1.8918 -1.8918 -1.6432 -1.6432 -1.6432 -1.6432 5.0524 5.0524 5.0524 5.0524 5.4443 5.4443 5.4443 5.4443 k = 0.5000-0.0000 0.1608 ( 4632 PWs) bands (ev): -17.9608 -17.9608 -17.9608 -17.9608 -16.2736 -16.2736 -16.2736 -16.2736 -8.0128 -8.0128 -8.0128 -8.0128 -4.8511 -4.8511 -4.8511 -4.8511 -4.4981 -4.4981 -4.4981 -4.4981 -2.9909 -2.9909 -2.9909 -2.9909 -1.8774 -1.8774 -1.8774 -1.8774 -1.6306 -1.6306 -1.6306 -1.6306 5.0026 5.0026 5.0026 5.0026 5.4034 5.4034 5.4034 5.4034 k = 0.5000-0.0000 0.1485 ( 4624 PWs) bands (ev): -17.9627 -17.9627 -17.9627 -17.9627 -16.2699 -16.2699 -16.2699 -16.2699 -8.0258 -8.0258 -8.0258 -8.0258 -4.8548 -4.8548 -4.8548 -4.8548 -4.5021 -4.5021 -4.5021 -4.5021 -2.9663 -2.9663 -2.9663 -2.9663 -1.8631 -1.8631 -1.8631 -1.8631 -1.6182 -1.6182 -1.6182 -1.6182 4.9544 4.9544 4.9544 4.9544 5.3635 5.3635 5.3636 5.3636 k = 0.5000-0.0000 0.1361 ( 4624 PWs) bands (ev): -17.9645 -17.9645 -17.9645 -17.9645 -16.2663 -16.2663 -16.2663 -16.2663 -8.0383 -8.0383 -8.0383 -8.0383 -4.8584 -4.8584 -4.8584 -4.8584 -4.5059 -4.5059 -4.5059 -4.5059 -2.9424 -2.9424 -2.9424 -2.9424 -1.8492 -1.8492 -1.8492 -1.8492 -1.6061 -1.6061 -1.6061 -1.6061 4.9083 4.9083 4.9083 4.9083 5.3253 5.3253 5.3253 5.3253 k = 0.5000-0.0000 0.1237 ( 4624 PWs) bands (ev): -17.9662 -17.9662 -17.9662 -17.9662 -16.2629 -16.2629 -16.2629 -16.2629 -8.0503 -8.0503 -8.0503 -8.0503 -4.8619 -4.8619 -4.8619 -4.8619 -4.5096 -4.5096 -4.5096 -4.5096 -2.9193 -2.9193 -2.9193 -2.9193 -1.8357 -1.8357 -1.8357 -1.8357 -1.5944 -1.5944 -1.5944 -1.5944 4.8648 4.8648 4.8648 4.8648 5.2890 5.2890 5.2890 5.2890 k = 0.5000-0.0000 0.1114 ( 4620 PWs) bands (ev): -17.9679 -17.9679 -17.9679 -17.9679 -16.2596 -16.2596 -16.2596 -16.2596 -8.0616 -8.0616 -8.0616 -8.0616 -4.8652 -4.8652 -4.8652 -4.8652 -4.5131 -4.5131 -4.5131 -4.5131 -2.8974 -2.8974 -2.8974 -2.8974 -1.8230 -1.8230 -1.8230 -1.8230 -1.5834 -1.5834 -1.5834 -1.5834 4.8242 4.8242 4.8242 4.8242 5.2550 5.2550 5.2550 5.2550 k = 0.5000-0.0000 0.0990 ( 4612 PWs) bands (ev): -17.9694 -17.9694 -17.9694 -17.9694 -16.2565 -16.2565 -16.2565 -16.2565 -8.0721 -8.0721 -8.0721 -8.0721 -4.8682 -4.8682 -4.8682 -4.8682 -4.5163 -4.5163 -4.5163 -4.5163 -2.8770 -2.8770 -2.8770 -2.8770 -1.8111 -1.8111 -1.8111 -1.8111 -1.5730 -1.5730 -1.5730 -1.5730 4.7869 4.7869 4.7869 4.7869 5.2237 5.2237 5.2237 5.2237 k = 0.5000-0.0000 0.0866 ( 4610 PWs) bands (ev): -17.9708 -17.9708 -17.9708 -17.9708 -16.2537 -16.2537 -16.2537 -16.2537 -8.0817 -8.0817 -8.0816 -8.0816 -4.8710 -4.8710 -4.8710 -4.8710 -4.5192 -4.5192 -4.5192 -4.5192 -2.8583 -2.8583 -2.8583 -2.8583 -1.8002 -1.8002 -1.8002 -1.8002 -1.5635 -1.5635 -1.5635 -1.5635 4.7533 4.7533 4.7533 4.7533 5.1954 5.1954 5.1954 5.1954 k = 0.5000-0.0000 0.0742 ( 4614 PWs) bands (ev): -17.9721 -17.9721 -17.9721 -17.9721 -16.2513 -16.2513 -16.2513 -16.2513 -8.0901 -8.0901 -8.0901 -8.0901 -4.8735 -4.8735 -4.8735 -4.8735 -4.5218 -4.5218 -4.5218 -4.5218 -2.8416 -2.8416 -2.8416 -2.8416 -1.7904 -1.7904 -1.7904 -1.7904 -1.5551 -1.5551 -1.5551 -1.5551 4.7235 4.7235 4.7235 4.7235 5.1703 5.1703 5.1703 5.1703 k = 0.5000-0.0000 0.0619 ( 4618 PWs) bands (ev): -17.9731 -17.9731 -17.9731 -17.9731 -16.2491 -16.2491 -16.2491 -16.2491 -8.0975 -8.0975 -8.0975 -8.0975 -4.8757 -4.8757 -4.8756 -4.8756 -4.5240 -4.5240 -4.5240 -4.5240 -2.8270 -2.8270 -2.8270 -2.8270 -1.7819 -1.7819 -1.7819 -1.7819 -1.5477 -1.5477 -1.5477 -1.5477 4.6980 4.6980 4.6980 4.6980 5.1487 5.1487 5.1487 5.1487 k = 0.5000-0.0000 0.0495 ( 4622 PWs) bands (ev): -17.9740 -17.9740 -17.9740 -17.9740 -16.2473 -16.2473 -16.2473 -16.2473 -8.1036 -8.1036 -8.1036 -8.1036 -4.8775 -4.8775 -4.8774 -4.8774 -4.5259 -4.5259 -4.5259 -4.5259 -2.8149 -2.8149 -2.8149 -2.8149 -1.7748 -1.7748 -1.7748 -1.7748 -1.5415 -1.5415 -1.5415 -1.5415 4.6767 4.6767 4.6767 4.6767 5.1307 5.1307 5.1307 5.1307 k = 0.5000-0.0000 0.0371 ( 4622 PWs) bands (ev): -17.9748 -17.9748 -17.9748 -17.9748 -16.2459 -16.2459 -16.2459 -16.2459 -8.1084 -8.1084 -8.1084 -8.1084 -4.8789 -4.8789 -4.8789 -4.8789 -4.5274 -4.5274 -4.5274 -4.5274 -2.8052 -2.8052 -2.8052 -2.8052 -1.7692 -1.7692 -1.7692 -1.7692 -1.5366 -1.5366 -1.5366 -1.5366 4.6601 4.6601 4.6601 4.6601 5.1165 5.1165 5.1165 5.1165 k = 0.5000-0.0000 0.0247 ( 4618 PWs) bands (ev): -17.9753 -17.9753 -17.9753 -17.9753 -16.2449 -16.2449 -16.2449 -16.2449 -8.1119 -8.1119 -8.1119 -8.1119 -4.8799 -4.8799 -4.8799 -4.8799 -4.5285 -4.5285 -4.5285 -4.5285 -2.7982 -2.7982 -2.7982 -2.7982 -1.7651 -1.7651 -1.7651 -1.7651 -1.5331 -1.5331 -1.5331 -1.5331 4.6480 4.6480 4.6481 4.6481 5.1064 5.1064 5.1064 5.1064 k = 0.5000-0.0000 0.0124 ( 4602 PWs) bands (ev): -17.9756 -17.9756 -17.9756 -17.9756 -16.2442 -16.2442 -16.2442 -16.2442 -8.1140 -8.1140 -8.1140 -8.1140 -4.8805 -4.8805 -4.8805 -4.8805 -4.5291 -4.5291 -4.5291 -4.5291 -2.7940 -2.7940 -2.7940 -2.7940 -1.7626 -1.7626 -1.7626 -1.7626 -1.5309 -1.5309 -1.5309 -1.5309 4.6408 4.6408 4.6408 4.6408 5.1002 5.1002 5.1002 5.1002 k = 0.5000-0.0000-0.0000 ( 4604 PWs) bands (ev): -17.9757 -17.9757 -17.9757 -17.9757 -16.2440 -16.2440 -16.2440 -16.2440 -8.1147 -8.1147 -8.1147 -8.1147 -4.8807 -4.8807 -4.8807 -4.8807 -4.5293 -4.5293 -4.5293 -4.5293 -2.7926 -2.7926 -2.7926 -2.7926 -1.7618 -1.7618 -1.7618 -1.7618 -1.5302 -1.5302 -1.5302 -1.5302 4.6384 4.6384 4.6384 4.6384 5.0981 5.0981 5.0981 5.0981 k = 0.5000 0.3498-0.0000 ( 4616 PWs) bands (ev): -17.9748 -17.9748 -17.9748 -17.9748 -16.2436 -16.2436 -16.2436 -16.2436 -8.1085 -8.1085 -8.1085 -8.1085 -5.1968 -5.1968 -5.1968 -5.1968 -4.1868 -4.1868 -4.1868 -4.1868 -2.8126 -2.8126 -2.8126 -2.8126 -1.8587 -1.8587 -1.8587 -1.8587 -1.4581 -1.4581 -1.4581 -1.4581 4.8623 4.8623 4.8623 4.8623 5.3035 5.3035 5.3035 5.3035 k = 0.5000 0.3498 0.0124 ( 4624 PWs) bands (ev): -17.9747 -17.9747 -17.9747 -17.9747 -16.2438 -16.2438 -16.2438 -16.2438 -8.1078 -8.1078 -8.1078 -8.1078 -5.1962 -5.1962 -5.1962 -5.1962 -4.1873 -4.1873 -4.1873 -4.1873 -2.8140 -2.8140 -2.8140 -2.8140 -1.8594 -1.8594 -1.8594 -1.8594 -1.4583 -1.4583 -1.4583 -1.4583 4.8632 4.8632 4.8632 4.8632 5.3062 5.3062 5.3062 5.3062 k = 0.5000 0.3498 0.0247 ( 4620 PWs) bands (ev): -17.9744 -17.9744 -17.9744 -17.9744 -16.2444 -16.2444 -16.2444 -16.2444 -8.1057 -8.1057 -8.1057 -8.1057 -5.1945 -5.1945 -5.1945 -5.1945 -4.1888 -4.1888 -4.1888 -4.1888 -2.8183 -2.8183 -2.8183 -2.8183 -1.8613 -1.8613 -1.8613 -1.8613 -1.4587 -1.4587 -1.4587 -1.4587 4.8658 4.8658 4.8658 4.8658 5.3143 5.3143 5.3143 5.3143 k = 0.5000 0.3498 0.0371 ( 4624 PWs) bands (ev): -17.9738 -17.9738 -17.9738 -17.9738 -16.2455 -16.2455 -16.2455 -16.2455 -8.1022 -8.1022 -8.1022 -8.1022 -5.1917 -5.1917 -5.1917 -5.1917 -4.1913 -4.1913 -4.1913 -4.1913 -2.8254 -2.8254 -2.8254 -2.8254 -1.8644 -1.8644 -1.8644 -1.8644 -1.4596 -1.4596 -1.4596 -1.4596 4.8702 4.8702 4.8702 4.8702 5.3278 5.3278 5.3278 5.3278 k = 0.5000 0.3498 0.0495 ( 4628 PWs) bands (ev): -17.9731 -17.9731 -17.9731 -17.9731 -16.2469 -16.2469 -16.2469 -16.2469 -8.0974 -8.0974 -8.0974 -8.0974 -5.1878 -5.1878 -5.1878 -5.1878 -4.1949 -4.1949 -4.1949 -4.1949 -2.8353 -2.8353 -2.8353 -2.8353 -1.8687 -1.8687 -1.8687 -1.8687 -1.4608 -1.4608 -1.4608 -1.4608 4.8764 4.8764 4.8764 4.8764 5.3462 5.3462 5.3462 5.3462 k = 0.5000 0.3498 0.0619 ( 4620 PWs) bands (ev): -17.9722 -17.9722 -17.9722 -17.9722 -16.2487 -16.2487 -16.2487 -16.2487 -8.0914 -8.0914 -8.0914 -8.0914 -5.1828 -5.1828 -5.1828 -5.1828 -4.1994 -4.1994 -4.1994 -4.1994 -2.8477 -2.8477 -2.8477 -2.8477 -1.8739 -1.8739 -1.8739 -1.8739 -1.4625 -1.4625 -1.4625 -1.4625 4.8847 4.8847 4.8847 4.8847 5.3693 5.3693 5.3693 5.3693 k = 0.5000 0.3498 0.0742 ( 4620 PWs) bands (ev): -17.9712 -17.9712 -17.9712 -17.9712 -16.2508 -16.2508 -16.2508 -16.2508 -8.0840 -8.0840 -8.0840 -8.0840 -5.1768 -5.1768 -5.1768 -5.1768 -4.2049 -4.2049 -4.2049 -4.2049 -2.8626 -2.8626 -2.8626 -2.8626 -1.8800 -1.8800 -1.8800 -1.8800 -1.4646 -1.4646 -1.4646 -1.4646 4.8950 4.8950 4.8950 4.8950 5.3967 5.3967 5.3967 5.3967 k = 0.5000 0.3498 0.0866 ( 4620 PWs) bands (ev): -17.9699 -17.9699 -17.9699 -17.9699 -16.2533 -16.2533 -16.2533 -16.2533 -8.0756 -8.0756 -8.0756 -8.0756 -5.1697 -5.1697 -5.1697 -5.1697 -4.2113 -4.2113 -4.2113 -4.2113 -2.8797 -2.8797 -2.8797 -2.8797 -1.8867 -1.8867 -1.8867 -1.8867 -1.4673 -1.4673 -1.4673 -1.4673 4.9075 4.9075 4.9075 4.9075 5.4280 5.4280 5.4280 5.4280 k = 0.5000 0.3498 0.0990 ( 4608 PWs) bands (ev): -17.9685 -17.9685 -17.9685 -17.9685 -16.2561 -16.2561 -16.2561 -16.2561 -8.0661 -8.0661 -8.0661 -8.0661 -5.1617 -5.1617 -5.1617 -5.1617 -4.2188 -4.2188 -4.2188 -4.2188 -2.8988 -2.8988 -2.8988 -2.8988 -1.8939 -1.8939 -1.8939 -1.8939 -1.4706 -1.4706 -1.4706 -1.4706 4.9222 4.9222 4.9222 4.9222 5.4628 5.4628 5.4628 5.4628 k = 0.5000 0.3498 0.1114 ( 4616 PWs) bands (ev): -17.9670 -17.9670 -17.9670 -17.9670 -16.2591 -16.2591 -16.2591 -16.2591 -8.0557 -8.0557 -8.0557 -8.0557 -5.1527 -5.1527 -5.1527 -5.1527 -4.2271 -4.2271 -4.2271 -4.2271 -2.9197 -2.9197 -2.9197 -2.9197 -1.9015 -1.9015 -1.9015 -1.9015 -1.4745 -1.4745 -1.4745 -1.4745 4.9390 4.9390 4.9390 4.9390 5.5007 5.5007 5.5007 5.5007 k = 0.5000 0.3498 0.1237 ( 4608 PWs) bands (ev): -17.9653 -17.9653 -17.9653 -17.9653 -16.2624 -16.2624 -16.2624 -16.2624 -8.0444 -8.0444 -8.0444 -8.0444 -5.1428 -5.1428 -5.1428 -5.1428 -4.2363 -4.2363 -4.2363 -4.2363 -2.9421 -2.9421 -2.9421 -2.9421 -1.9092 -1.9092 -1.9092 -1.9092 -1.4790 -1.4790 -1.4790 -1.4790 4.9578 4.9578 4.9578 4.9578 5.5411 5.5411 5.5411 5.5411 k = 0.5000 0.3498 0.1361 ( 4608 PWs) bands (ev): -17.9636 -17.9636 -17.9636 -17.9636 -16.2658 -16.2658 -16.2658 -16.2658 -8.0325 -8.0325 -8.0325 -8.0325 -5.1321 -5.1321 -5.1321 -5.1321 -4.2464 -4.2464 -4.2464 -4.2464 -2.9658 -2.9658 -2.9658 -2.9658 -1.9169 -1.9169 -1.9169 -1.9169 -1.4841 -1.4841 -1.4841 -1.4841 4.9785 4.9785 4.9785 4.9785 5.5837 5.5837 5.5837 5.5837 k = 0.5000 0.3498 0.1485 ( 4600 PWs) bands (ev): -17.9618 -17.9618 -17.9618 -17.9618 -16.2694 -16.2694 -16.2694 -16.2694 -8.0200 -8.0200 -8.0200 -8.0200 -5.1206 -5.1206 -5.1206 -5.1206 -4.2572 -4.2572 -4.2572 -4.2572 -2.9904 -2.9904 -2.9904 -2.9904 -1.9245 -1.9245 -1.9245 -1.9245 -1.4899 -1.4899 -1.4899 -1.4899 5.0010 5.0010 5.0010 5.0010 5.6279 5.6279 5.6279 5.6279 k = 0.5000 0.3498 0.1608 ( 4592 PWs) bands (ev): -17.9599 -17.9599 -17.9599 -17.9599 -16.2731 -16.2731 -16.2731 -16.2731 -8.0071 -8.0071 -8.0071 -8.0071 -5.1085 -5.1085 -5.1085 -5.1085 -4.2688 -4.2688 -4.2688 -4.2688 -3.0156 -3.0156 -3.0156 -3.0156 -1.9317 -1.9317 -1.9317 -1.9317 -1.4962 -1.4962 -1.4962 -1.4962 5.0250 5.0250 5.0250 5.0250 5.6734 5.6734 5.6734 5.6734 k = 0.5000 0.3498 0.1732 ( 4596 PWs) bands (ev): -17.9580 -17.9580 -17.9580 -17.9580 -16.2768 -16.2768 -16.2768 -16.2768 -7.9939 -7.9939 -7.9939 -7.9939 -5.0958 -5.0958 -5.0958 -5.0958 -4.2810 -4.2810 -4.2810 -4.2810 -3.0411 -3.0411 -3.0411 -3.0411 -1.9386 -1.9386 -1.9386 -1.9386 -1.5029 -1.5029 -1.5029 -1.5029 5.0501 5.0501 5.0501 5.0501 5.7196 5.7196 5.7196 5.7196 k = 0.5000 0.3498 0.1856 ( 4592 PWs) bands (ev): -17.9561 -17.9561 -17.9561 -17.9561 -16.2806 -16.2806 -16.2806 -16.2806 -7.9806 -7.9806 -7.9806 -7.9806 -5.0827 -5.0827 -5.0827 -5.0827 -4.2937 -4.2937 -4.2937 -4.2937 -3.0666 -3.0666 -3.0666 -3.0666 -1.9449 -1.9449 -1.9449 -1.9449 -1.5101 -1.5101 -1.5101 -1.5101 5.0761 5.0761 5.0761 5.0761 5.7660 5.7660 5.7660 5.7660 k = 0.5000 0.3498 0.1980 ( 4588 PWs) bands (ev): -17.9542 -17.9542 -17.9542 -17.9542 -16.2843 -16.2843 -16.2843 -16.2843 -7.9675 -7.9675 -7.9675 -7.9675 -5.0692 -5.0692 -5.0692 -5.0692 -4.3068 -4.3068 -4.3068 -4.3068 -3.0919 -3.0919 -3.0919 -3.0919 -1.9507 -1.9507 -1.9507 -1.9507 -1.5175 -1.5175 -1.5175 -1.5175 5.1027 5.1027 5.1027 5.1027 5.8121 5.8121 5.8121 5.8121 k = 0.5000 0.3498 0.2103 ( 4588 PWs) bands (ev): -17.9523 -17.9523 -17.9523 -17.9523 -16.2879 -16.2879 -16.2879 -16.2879 -7.9545 -7.9545 -7.9545 -7.9545 -5.0555 -5.0555 -5.0555 -5.0555 -4.3201 -4.3201 -4.3201 -4.3201 -3.1165 -3.1165 -3.1165 -3.1165 -1.9560 -1.9560 -1.9560 -1.9560 -1.5252 -1.5252 -1.5252 -1.5252 5.1293 5.1293 5.1293 5.1293 5.8574 5.8574 5.8574 5.8574 k = 0.5000 0.3498 0.2227 ( 4588 PWs) bands (ev): -17.9505 -17.9505 -17.9505 -17.9505 -16.2914 -16.2914 -16.2914 -16.2914 -7.9420 -7.9420 -7.9420 -7.9420 -5.0418 -5.0418 -5.0418 -5.0418 -4.3336 -4.3336 -4.3336 -4.3336 -3.1401 -3.1401 -3.1401 -3.1401 -1.9605 -1.9605 -1.9605 -1.9605 -1.5329 -1.5329 -1.5329 -1.5329 5.1556 5.1556 5.1556 5.1556 5.9014 5.9014 5.9014 5.9014 k = 0.5000 0.3498 0.2351 ( 4604 PWs) bands (ev): -17.9488 -17.9488 -17.9488 -17.9488 -16.2947 -16.2947 -16.2947 -16.2947 -7.9301 -7.9301 -7.9301 -7.9301 -5.0283 -5.0283 -5.0283 -5.0283 -4.3470 -4.3470 -4.3470 -4.3470 -3.1625 -3.1625 -3.1625 -3.1625 -1.9645 -1.9645 -1.9645 -1.9645 -1.5405 -1.5405 -1.5405 -1.5405 5.1812 5.1812 5.1812 5.1812 5.9434 5.9434 5.9434 5.9434 k = 0.5000 0.3498 0.2474 ( 4608 PWs) bands (ev): -17.9472 -17.9472 -17.9472 -17.9472 -16.2977 -16.2977 -16.2977 -16.2977 -7.9189 -7.9189 -7.9189 -7.9189 -5.0151 -5.0151 -5.0151 -5.0151 -4.3600 -4.3600 -4.3600 -4.3600 -3.1834 -3.1834 -3.1834 -3.1834 -1.9678 -1.9678 -1.9678 -1.9678 -1.5478 -1.5478 -1.5478 -1.5478 5.2056 5.2056 5.2056 5.2056 5.9831 5.9831 5.9831 5.9831 k = 0.5000 0.3498 0.2598 ( 4608 PWs) bands (ev): -17.9458 -17.9458 -17.9458 -17.9458 -16.3006 -16.3006 -16.3006 -16.3006 -7.9086 -7.9086 -7.9086 -7.9086 -5.0026 -5.0026 -5.0026 -5.0026 -4.3725 -4.3725 -4.3725 -4.3725 -3.2025 -3.2025 -3.2025 -3.2025 -1.9706 -1.9706 -1.9706 -1.9706 -1.5548 -1.5548 -1.5548 -1.5548 5.2284 5.2284 5.2284 5.2284 6.0198 6.0198 6.0198 6.0198 k = 0.5000 0.3498 0.2722 ( 4620 PWs) bands (ev): -17.9445 -17.9445 -17.9445 -17.9445 -16.3031 -16.3031 -16.3031 -16.3031 -7.8993 -7.8993 -7.8993 -7.8993 -4.9908 -4.9908 -4.9908 -4.9908 -4.3842 -4.3842 -4.3842 -4.3842 -3.2196 -3.2196 -3.2196 -3.2196 -1.9728 -1.9728 -1.9728 -1.9728 -1.5613 -1.5613 -1.5613 -1.5613 5.2491 5.2491 5.2491 5.2491 6.0529 6.0529 6.0529 6.0529 k = 0.5000 0.3498 0.2846 ( 4612 PWs) bands (ev): -17.9434 -17.9434 -17.9434 -17.9434 -16.3053 -16.3053 -16.3053 -16.3053 -7.8912 -7.8912 -7.8912 -7.8912 -4.9803 -4.9803 -4.9803 -4.9803 -4.3948 -4.3948 -4.3948 -4.3948 -3.2345 -3.2345 -3.2345 -3.2345 -1.9745 -1.9745 -1.9745 -1.9745 -1.5670 -1.5670 -1.5670 -1.5670 5.2674 5.2674 5.2674 5.2674 6.0820 6.0820 6.0820 6.0820 k = 0.5000 0.3498 0.2969 ( 4616 PWs) bands (ev): -17.9424 -17.9424 -17.9424 -17.9424 -16.3071 -16.3071 -16.3071 -16.3071 -7.8845 -7.8845 -7.8845 -7.8845 -4.9711 -4.9711 -4.9711 -4.9711 -4.4040 -4.4040 -4.4040 -4.4040 -3.2469 -3.2469 -3.2469 -3.2469 -1.9759 -1.9759 -1.9759 -1.9759 -1.5719 -1.5719 -1.5719 -1.5719 5.2829 5.2829 5.2829 5.2829 6.1066 6.1066 6.1066 6.1066 k = 0.5000 0.3498 0.3093 ( 4620 PWs) bands (ev): -17.9417 -17.9417 -17.9417 -17.9417 -16.3085 -16.3085 -16.3085 -16.3085 -7.8791 -7.8791 -7.8791 -7.8791 -4.9636 -4.9636 -4.9636 -4.9636 -4.4115 -4.4115 -4.4115 -4.4115 -3.2567 -3.2567 -3.2567 -3.2567 -1.9768 -1.9768 -1.9768 -1.9768 -1.5759 -1.5759 -1.5759 -1.5759 5.2953 5.2953 5.2953 5.2953 6.1261 6.1261 6.1261 6.1261 k = 0.5000 0.3498 0.3217 ( 4612 PWs) bands (ev): -17.9411 -17.9411 -17.9411 -17.9411 -16.3096 -16.3096 -16.3096 -16.3096 -7.8752 -7.8752 -7.8752 -7.8752 -4.9580 -4.9580 -4.9580 -4.9580 -4.4171 -4.4171 -4.4171 -4.4171 -3.2638 -3.2638 -3.2638 -3.2638 -1.9774 -1.9774 -1.9774 -1.9774 -1.5788 -1.5788 -1.5788 -1.5788 5.3044 5.3044 5.3044 5.3044 6.1404 6.1404 6.1404 6.1404 k = 0.5000 0.3498 0.3341 ( 4612 PWs) bands (ev): -17.9408 -17.9408 -17.9408 -17.9408 -16.3102 -16.3102 -16.3102 -16.3102 -7.8728 -7.8728 -7.8728 -7.8728 -4.9546 -4.9546 -4.9546 -4.9546 -4.4206 -4.4206 -4.4206 -4.4206 -3.2681 -3.2681 -3.2681 -3.2681 -1.9778 -1.9778 -1.9778 -1.9778 -1.5806 -1.5806 -1.5806 -1.5806 5.3099 5.3099 5.3099 5.3099 6.1491 6.1491 6.1491 6.1491 k = 0.5000 0.3498 0.3464 ( 4608 PWs) bands (ev): -17.9407 -17.9407 -17.9407 -17.9407 -16.3104 -16.3104 -16.3104 -16.3104 -7.8720 -7.8720 -7.8720 -7.8720 -4.9534 -4.9534 -4.9534 -4.9534 -4.4217 -4.4217 -4.4217 -4.4217 -3.2696 -3.2696 -3.2696 -3.2696 -1.9779 -1.9779 -1.9779 -1.9779 -1.5812 -1.5812 -1.5812 -1.5812 5.3117 5.3117 5.3117 5.3117 6.1520 6.1520 6.1520 6.1520 Writing output data file CNCl.save init_run : 0.30s CPU 0.67s WALL ( 1 calls) electrons : 130.55s CPU 133.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 130.54s CPU 133.94s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 396 calls) cegterg : 119.60s CPU 121.27s WALL ( 419 calls) Called by sum_band: Called by *egterg: h_psi : 70.36s CPU 71.57s WALL ( 7684 calls) s_psi : 3.56s CPU 3.63s WALL ( 7684 calls) g_psi : 0.27s CPU 0.25s WALL ( 6869 calls) cdiaghg : 40.02s CPU 40.41s WALL ( 7265 calls) cegterg:over : 4.65s CPU 4.91s WALL ( 6869 calls) cegterg:upda : 4.61s CPU 4.77s WALL ( 6869 calls) cegterg:last : 2.40s CPU 2.50s WALL ( 1383 calls) cdiaghg:chol : 2.48s CPU 2.31s WALL ( 7265 calls) cdiaghg:inve : 1.28s CPU 1.32s WALL ( 7265 calls) cdiaghg:para : 2.37s CPU 2.31s WALL ( 14530 calls) Called by h_psi: h_psi:vloc : 61.33s CPU 62.52s WALL ( 7684 calls) h_psi:vnl : 8.86s CPU 8.83s WALL ( 7684 calls) add_vuspsi : 4.24s CPU 4.31s WALL ( 7684 calls) General routines calbec : 4.59s CPU 4.50s WALL ( 7684 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 57.08s CPU 58.34s WALL ( 713868 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.19s CPU 0.39s WALL ( 792 calls) Parallel routines fft_scatter : 21.67s CPU 22.09s WALL ( 713891 calls) PWSCF : 2m26.30s CPU 2m45.00s WALL This run was terminated on: 16:54:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=