Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52: 7 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: ./CBrN.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 37 11 2691 1280 203 Max 62 38 13 2700 1300 205 Sum 2223 1359 405 97011 46429 7339 bravais-lattice index = 14 lattice parameter (alat) = 7.7857 a.u. unit-cell volume = 970.7742 (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 = 50.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.785671 celldm(2)= 1.407767 celldm(3)= 1.461165 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 1.407767 0.000000 ) a(3) = ( 0.000000 0.000000 1.461165 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.710345 -0.000000 ) b(3) = ( 0.000000 0.000000 0.684385 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Br 7.00 79.90400 Br( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7305825 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7305825 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 388 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 2) = ( 0.0128205 -0.0000000 -0.0000000), wk = 0.0025773 k( 3) = ( 0.0256410 -0.0000000 -0.0000000), wk = 0.0025773 k( 4) = ( 0.0384615 -0.0000000 -0.0000000), wk = 0.0025773 k( 5) = ( 0.0512821 -0.0000000 -0.0000000), wk = 0.0025773 k( 6) = ( 0.0641026 -0.0000000 -0.0000000), wk = 0.0025773 k( 7) = ( 0.0769231 -0.0000000 -0.0000000), wk = 0.0025773 k( 8) = ( 0.0897436 -0.0000000 -0.0000000), wk = 0.0025773 k( 9) = ( 0.1025641 -0.0000000 -0.0000000), wk = 0.0025773 k( 10) = ( 0.1153846 -0.0000000 -0.0000000), wk = 0.0025773 k( 11) = ( 0.1282051 -0.0000000 -0.0000000), wk = 0.0025773 k( 12) = ( 0.1410256 -0.0000000 -0.0000000), wk = 0.0025773 k( 13) = ( 0.1538461 -0.0000000 -0.0000000), wk = 0.0025773 k( 14) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0025773 k( 15) = ( 0.1794872 -0.0000000 -0.0000000), wk = 0.0025773 k( 16) = ( 0.1923077 -0.0000000 -0.0000000), wk = 0.0025773 k( 17) = ( 0.2051282 -0.0000000 -0.0000000), wk = 0.0025773 k( 18) = ( 0.2179487 -0.0000000 -0.0000000), wk = 0.0025773 k( 19) = ( 0.2307692 -0.0000000 -0.0000000), wk = 0.0025773 k( 20) = ( 0.2435897 -0.0000000 -0.0000000), wk = 0.0025773 k( 21) = ( 0.2564103 -0.0000000 -0.0000000), wk = 0.0025773 k( 22) = ( 0.2692308 -0.0000000 -0.0000000), wk = 0.0025773 k( 23) = ( 0.2820513 -0.0000000 -0.0000000), wk = 0.0025773 k( 24) = ( 0.2948718 -0.0000000 -0.0000000), wk = 0.0025773 k( 25) = ( 0.3076923 -0.0000000 -0.0000000), wk = 0.0025773 k( 26) = ( 0.3205128 -0.0000000 -0.0000000), wk = 0.0025773 k( 27) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0025773 k( 28) = ( 0.3461538 -0.0000000 -0.0000000), wk = 0.0025773 k( 29) = ( 0.3589744 -0.0000000 -0.0000000), wk = 0.0025773 k( 30) = ( 0.3717949 -0.0000000 -0.0000000), wk = 0.0025773 k( 31) = ( 0.3846154 -0.0000000 -0.0000000), wk = 0.0025773 k( 32) = ( 0.3974359 -0.0000000 -0.0000000), wk = 0.0025773 k( 33) = ( 0.4102564 -0.0000000 -0.0000000), wk = 0.0025773 k( 34) = ( 0.4230769 -0.0000000 -0.0000000), wk = 0.0025773 k( 35) = ( 0.4358974 -0.0000000 -0.0000000), wk = 0.0025773 k( 36) = ( 0.4487179 -0.0000000 -0.0000000), wk = 0.0025773 k( 37) = ( 0.4615385 -0.0000000 -0.0000000), wk = 0.0025773 k( 38) = ( 0.4743590 -0.0000000 -0.0000000), wk = 0.0025773 k( 39) = ( 0.4871795 -0.0000000 -0.0000000), wk = 0.0025773 k( 40) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0025773 k( 41) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0025773 k( 42) = ( 0.5000000 0.0126847 -0.0000000), wk = 0.0025773 k( 43) = ( 0.5000000 0.0253695 -0.0000000), wk = 0.0025773 k( 44) = ( 0.5000000 0.0380542 -0.0000000), wk = 0.0025773 k( 45) = ( 0.5000000 0.0507389 -0.0000000), wk = 0.0025773 k( 46) = ( 0.5000000 0.0634236 -0.0000000), wk = 0.0025773 k( 47) = ( 0.5000000 0.0761084 -0.0000000), wk = 0.0025773 k( 48) = ( 0.5000000 0.0887931 -0.0000000), wk = 0.0025773 k( 49) = ( 0.5000000 0.1014778 -0.0000000), wk = 0.0025773 k( 50) = ( 0.5000000 0.1141626 -0.0000000), wk = 0.0025773 k( 51) = ( 0.5000000 0.1268473 -0.0000000), wk = 0.0025773 k( 52) = ( 0.5000000 0.1395320 -0.0000000), wk = 0.0025773 k( 53) = ( 0.5000000 0.1522167 -0.0000000), wk = 0.0025773 k( 54) = ( 0.5000000 0.1649015 -0.0000000), wk = 0.0025773 k( 55) = ( 0.5000000 0.1775862 -0.0000000), wk = 0.0025773 k( 56) = ( 0.5000000 0.1902709 -0.0000000), wk = 0.0025773 k( 57) = ( 0.5000000 0.2029557 -0.0000000), wk = 0.0025773 k( 58) = ( 0.5000000 0.2156404 -0.0000000), wk = 0.0025773 k( 59) = ( 0.5000000 0.2283251 -0.0000000), wk = 0.0025773 k( 60) = ( 0.5000000 0.2410098 -0.0000000), wk = 0.0025773 k( 61) = ( 0.5000000 0.2536946 -0.0000000), wk = 0.0025773 k( 62) = ( 0.5000000 0.2663793 -0.0000000), wk = 0.0025773 k( 63) = ( 0.5000000 0.2790640 -0.0000000), wk = 0.0025773 k( 64) = ( 0.5000000 0.2917488 -0.0000000), wk = 0.0025773 k( 65) = ( 0.5000000 0.3044335 -0.0000000), wk = 0.0025773 k( 66) = ( 0.5000000 0.3171182 -0.0000000), wk = 0.0025773 k( 67) = ( 0.5000000 0.3298030 -0.0000000), wk = 0.0025773 k( 68) = ( 0.5000000 0.3424877 -0.0000000), wk = 0.0025773 k( 69) = ( 0.5000000 0.3551724 -0.0000000), wk = 0.0025773 k( 70) = ( 0.5000000 0.3551724 -0.0000000), wk = 0.0025773 k( 71) = ( 0.4871795 0.3551724 -0.0000000), wk = 0.0025773 k( 72) = ( 0.4743590 0.3551724 -0.0000000), wk = 0.0025773 k( 73) = ( 0.4615385 0.3551724 -0.0000000), wk = 0.0025773 k( 74) = ( 0.4487179 0.3551724 -0.0000000), wk = 0.0025773 k( 75) = ( 0.4358974 0.3551724 -0.0000000), wk = 0.0025773 k( 76) = ( 0.4230769 0.3551724 -0.0000000), wk = 0.0025773 k( 77) = ( 0.4102564 0.3551724 -0.0000000), wk = 0.0025773 k( 78) = ( 0.3974359 0.3551724 -0.0000000), wk = 0.0025773 k( 79) = ( 0.3846154 0.3551724 -0.0000000), wk = 0.0025773 k( 80) = ( 0.3717949 0.3551724 -0.0000000), wk = 0.0025773 k( 81) = ( 0.3589744 0.3551724 -0.0000000), wk = 0.0025773 k( 82) = ( 0.3461538 0.3551724 -0.0000000), wk = 0.0025773 k( 83) = ( 0.3333333 0.3551724 -0.0000000), wk = 0.0025773 k( 84) = ( 0.3205128 0.3551724 -0.0000000), wk = 0.0025773 k( 85) = ( 0.3076923 0.3551724 -0.0000000), wk = 0.0025773 k( 86) = ( 0.2948718 0.3551724 -0.0000000), wk = 0.0025773 k( 87) = ( 0.2820513 0.3551724 -0.0000000), wk = 0.0025773 k( 88) = ( 0.2692308 0.3551724 -0.0000000), wk = 0.0025773 k( 89) = ( 0.2564103 0.3551724 -0.0000000), wk = 0.0025773 k( 90) = ( 0.2435897 0.3551724 -0.0000000), wk = 0.0025773 k( 91) = ( 0.2307692 0.3551724 -0.0000000), wk = 0.0025773 k( 92) = ( 0.2179487 0.3551724 -0.0000000), wk = 0.0025773 k( 93) = ( 0.2051282 0.3551724 -0.0000000), wk = 0.0025773 k( 94) = ( 0.1923077 0.3551724 -0.0000000), wk = 0.0025773 k( 95) = ( 0.1794872 0.3551724 -0.0000000), wk = 0.0025773 k( 96) = ( 0.1666667 0.3551724 -0.0000000), wk = 0.0025773 k( 97) = ( 0.1538461 0.3551724 -0.0000000), wk = 0.0025773 k( 98) = ( 0.1410256 0.3551724 -0.0000000), wk = 0.0025773 k( 99) = ( 0.1282051 0.3551724 -0.0000000), wk = 0.0025773 k( 100) = ( 0.1153846 0.3551724 -0.0000000), wk = 0.0025773 k( 101) = ( 0.1025641 0.3551724 -0.0000000), wk = 0.0025773 k( 102) = ( 0.0897436 0.3551724 -0.0000000), wk = 0.0025773 k( 103) = ( 0.0769231 0.3551724 -0.0000000), wk = 0.0025773 k( 104) = ( 0.0641026 0.3551724 -0.0000000), wk = 0.0025773 k( 105) = ( 0.0512821 0.3551724 -0.0000000), wk = 0.0025773 k( 106) = ( 0.0384615 0.3551724 -0.0000000), wk = 0.0025773 k( 107) = ( 0.0256410 0.3551724 -0.0000000), wk = 0.0025773 k( 108) = ( 0.0128205 0.3551724 -0.0000000), wk = 0.0025773 k( 109) = ( 0.0000000 0.3551724 -0.0000000), wk = 0.0025773 k( 110) = ( 0.0000000 0.3551724 -0.0000000), wk = 0.0025773 k( 111) = ( 0.0000000 0.3424877 -0.0000000), wk = 0.0025773 k( 112) = ( 0.0000000 0.3298030 -0.0000000), wk = 0.0025773 k( 113) = ( 0.0000000 0.3171182 -0.0000000), wk = 0.0025773 k( 114) = ( 0.0000000 0.3044335 -0.0000000), wk = 0.0025773 k( 115) = ( 0.0000000 0.2917488 -0.0000000), wk = 0.0025773 k( 116) = ( 0.0000000 0.2790640 -0.0000000), wk = 0.0025773 k( 117) = ( 0.0000000 0.2663793 -0.0000000), wk = 0.0025773 k( 118) = ( 0.0000000 0.2536946 -0.0000000), wk = 0.0025773 k( 119) = ( 0.0000000 0.2410098 -0.0000000), wk = 0.0025773 k( 120) = ( 0.0000000 0.2283251 -0.0000000), wk = 0.0025773 k( 121) = ( 0.0000000 0.2156404 -0.0000000), wk = 0.0025773 k( 122) = ( 0.0000000 0.2029557 -0.0000000), wk = 0.0025773 k( 123) = ( 0.0000000 0.1902709 -0.0000000), wk = 0.0025773 k( 124) = ( 0.0000000 0.1775862 -0.0000000), wk = 0.0025773 k( 125) = ( 0.0000000 0.1649015 -0.0000000), wk = 0.0025773 k( 126) = ( 0.0000000 0.1522167 -0.0000000), wk = 0.0025773 k( 127) = ( 0.0000000 0.1395320 -0.0000000), wk = 0.0025773 k( 128) = ( 0.0000000 0.1268473 -0.0000000), wk = 0.0025773 k( 129) = ( 0.0000000 0.1141626 -0.0000000), wk = 0.0025773 k( 130) = ( 0.0000000 0.1014778 -0.0000000), wk = 0.0025773 k( 131) = ( 0.0000000 0.0887931 -0.0000000), wk = 0.0025773 k( 132) = ( 0.0000000 0.0761084 -0.0000000), wk = 0.0025773 k( 133) = ( 0.0000000 0.0634236 -0.0000000), wk = 0.0025773 k( 134) = ( 0.0000000 0.0507389 -0.0000000), wk = 0.0025773 k( 135) = ( 0.0000000 0.0380542 -0.0000000), wk = 0.0025773 k( 136) = ( 0.0000000 0.0253695 -0.0000000), wk = 0.0025773 k( 137) = ( 0.0000000 0.0126847 -0.0000000), wk = 0.0025773 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 140) = ( 0.0000000 0.0000000 0.0126738), wk = 0.0025773 k( 141) = ( 0.0000000 0.0000000 0.0253476), wk = 0.0025773 k( 142) = ( 0.0000000 0.0000000 0.0380214), wk = 0.0025773 k( 143) = ( 0.0000000 0.0000000 0.0506952), wk = 0.0025773 k( 144) = ( 0.0000000 0.0000000 0.0633690), wk = 0.0025773 k( 145) = ( 0.0000000 0.0000000 0.0760428), wk = 0.0025773 k( 146) = ( 0.0000000 0.0000000 0.0887166), wk = 0.0025773 k( 147) = ( 0.0000000 0.0000000 0.1013904), wk = 0.0025773 k( 148) = ( 0.0000000 0.0000000 0.1140642), wk = 0.0025773 k( 149) = ( 0.0000000 0.0000000 0.1267380), wk = 0.0025773 k( 150) = ( 0.0000000 0.0000000 0.1394118), wk = 0.0025773 k( 151) = ( 0.0000000 0.0000000 0.1520856), wk = 0.0025773 k( 152) = ( 0.0000000 0.0000000 0.1647594), wk = 0.0025773 k( 153) = ( 0.0000000 0.0000000 0.1774332), wk = 0.0025773 k( 154) = ( 0.0000000 0.0000000 0.1901071), wk = 0.0025773 k( 155) = ( 0.0000000 0.0000000 0.2027809), wk = 0.0025773 k( 156) = ( 0.0000000 0.0000000 0.2154547), wk = 0.0025773 k( 157) = ( 0.0000000 0.0000000 0.2281285), wk = 0.0025773 k( 158) = ( 0.0000000 0.0000000 0.2408023), wk = 0.0025773 k( 159) = ( 0.0000000 0.0000000 0.2534761), wk = 0.0025773 k( 160) = ( 0.0000000 0.0000000 0.2661499), wk = 0.0025773 k( 161) = ( 0.0000000 0.0000000 0.2788237), wk = 0.0025773 k( 162) = ( 0.0000000 0.0000000 0.2914975), wk = 0.0025773 k( 163) = ( 0.0000000 0.0000000 0.3041713), wk = 0.0025773 k( 164) = ( 0.0000000 0.0000000 0.3168451), wk = 0.0025773 k( 165) = ( 0.0000000 0.0000000 0.3295189), wk = 0.0025773 k( 166) = ( 0.0000000 0.0000000 0.3421927), wk = 0.0025773 k( 167) = ( 0.0000000 0.0000000 0.3421927), wk = 0.0025773 k( 168) = ( 0.0128205 -0.0000000 0.3421927), wk = 0.0025773 k( 169) = ( 0.0256410 -0.0000000 0.3421927), wk = 0.0025773 k( 170) = ( 0.0384615 -0.0000000 0.3421927), wk = 0.0025773 k( 171) = ( 0.0512821 -0.0000000 0.3421927), wk = 0.0025773 k( 172) = ( 0.0641026 -0.0000000 0.3421927), wk = 0.0025773 k( 173) = ( 0.0769231 -0.0000000 0.3421927), wk = 0.0025773 k( 174) = ( 0.0897436 -0.0000000 0.3421927), wk = 0.0025773 k( 175) = ( 0.1025641 -0.0000000 0.3421927), wk = 0.0025773 k( 176) = ( 0.1153846 -0.0000000 0.3421927), wk = 0.0025773 k( 177) = ( 0.1282051 -0.0000000 0.3421927), wk = 0.0025773 k( 178) = ( 0.1410256 -0.0000000 0.3421927), wk = 0.0025773 k( 179) = ( 0.1538461 -0.0000000 0.3421927), wk = 0.0025773 k( 180) = ( 0.1666667 -0.0000000 0.3421927), wk = 0.0025773 k( 181) = ( 0.1794872 -0.0000000 0.3421927), wk = 0.0025773 k( 182) = ( 0.1923077 -0.0000000 0.3421927), wk = 0.0025773 k( 183) = ( 0.2051282 -0.0000000 0.3421927), wk = 0.0025773 k( 184) = ( 0.2179487 -0.0000000 0.3421927), wk = 0.0025773 k( 185) = ( 0.2307692 -0.0000000 0.3421927), wk = 0.0025773 k( 186) = ( 0.2435897 -0.0000000 0.3421927), wk = 0.0025773 k( 187) = ( 0.2564103 -0.0000000 0.3421927), wk = 0.0025773 k( 188) = ( 0.2692308 -0.0000000 0.3421927), wk = 0.0025773 k( 189) = ( 0.2820513 -0.0000000 0.3421927), wk = 0.0025773 k( 190) = ( 0.2948718 -0.0000000 0.3421927), wk = 0.0025773 k( 191) = ( 0.3076923 -0.0000000 0.3421927), wk = 0.0025773 k( 192) = ( 0.3205128 -0.0000000 0.3421927), wk = 0.0025773 k( 193) = ( 0.3333333 -0.0000000 0.3421927), wk = 0.0025773 k( 194) = ( 0.3461538 -0.0000000 0.3421927), wk = 0.0025773 k( 195) = ( 0.3589744 -0.0000000 0.3421927), wk = 0.0025773 k( 196) = ( 0.3717949 -0.0000000 0.3421927), wk = 0.0025773 k( 197) = ( 0.3846154 -0.0000000 0.3421927), wk = 0.0025773 k( 198) = ( 0.3974359 -0.0000000 0.3421927), wk = 0.0025773 k( 199) = ( 0.4102564 -0.0000000 0.3421927), wk = 0.0025773 k( 200) = ( 0.4230769 -0.0000000 0.3421927), wk = 0.0025773 k( 201) = ( 0.4358974 -0.0000000 0.3421927), wk = 0.0025773 k( 202) = ( 0.4487179 -0.0000000 0.3421927), wk = 0.0025773 k( 203) = ( 0.4615385 -0.0000000 0.3421927), wk = 0.0025773 k( 204) = ( 0.4743590 -0.0000000 0.3421927), wk = 0.0025773 k( 205) = ( 0.4871795 -0.0000000 0.3421927), wk = 0.0025773 k( 206) = ( 0.5000000 -0.0000000 0.3421927), wk = 0.0025773 k( 207) = ( 0.5000000 -0.0000000 0.3421927), wk = 0.0025773 k( 208) = ( 0.5000000 0.0126847 0.3421927), wk = 0.0025773 k( 209) = ( 0.5000000 0.0253695 0.3421927), wk = 0.0025773 k( 210) = ( 0.5000000 0.0380542 0.3421927), wk = 0.0025773 k( 211) = ( 0.5000000 0.0507389 0.3421927), wk = 0.0025773 k( 212) = ( 0.5000000 0.0634236 0.3421927), wk = 0.0025773 k( 213) = ( 0.5000000 0.0761084 0.3421927), wk = 0.0025773 k( 214) = ( 0.5000000 0.0887931 0.3421927), wk = 0.0025773 k( 215) = ( 0.5000000 0.1014778 0.3421927), wk = 0.0025773 k( 216) = ( 0.5000000 0.1141626 0.3421927), wk = 0.0025773 k( 217) = ( 0.5000000 0.1268473 0.3421927), wk = 0.0025773 k( 218) = ( 0.5000000 0.1395320 0.3421927), wk = 0.0025773 k( 219) = ( 0.5000000 0.1522167 0.3421927), wk = 0.0025773 k( 220) = ( 0.5000000 0.1649015 0.3421927), wk = 0.0025773 k( 221) = ( 0.5000000 0.1775862 0.3421927), wk = 0.0025773 k( 222) = ( 0.5000000 0.1902709 0.3421927), wk = 0.0025773 k( 223) = ( 0.5000000 0.2029557 0.3421927), wk = 0.0025773 k( 224) = ( 0.5000000 0.2156404 0.3421927), wk = 0.0025773 k( 225) = ( 0.5000000 0.2283251 0.3421927), wk = 0.0025773 k( 226) = ( 0.5000000 0.2410098 0.3421927), wk = 0.0025773 k( 227) = ( 0.5000000 0.2536946 0.3421927), wk = 0.0025773 k( 228) = ( 0.5000000 0.2663793 0.3421927), wk = 0.0025773 k( 229) = ( 0.5000000 0.2790640 0.3421927), wk = 0.0025773 k( 230) = ( 0.5000000 0.2917488 0.3421927), wk = 0.0025773 k( 231) = ( 0.5000000 0.3044335 0.3421927), wk = 0.0025773 k( 232) = ( 0.5000000 0.3171182 0.3421927), wk = 0.0025773 k( 233) = ( 0.5000000 0.3298030 0.3421927), wk = 0.0025773 k( 234) = ( 0.5000000 0.3424877 0.3421927), wk = 0.0025773 k( 235) = ( 0.5000000 0.3551724 0.3421927), wk = 0.0025773 k( 236) = ( 0.5000000 0.3551724 0.3421927), wk = 0.0025773 k( 237) = ( 0.4871795 0.3551724 0.3421927), wk = 0.0025773 k( 238) = ( 0.4743590 0.3551724 0.3421927), wk = 0.0025773 k( 239) = ( 0.4615385 0.3551724 0.3421927), wk = 0.0025773 k( 240) = ( 0.4487179 0.3551724 0.3421927), wk = 0.0025773 k( 241) = ( 0.4358974 0.3551724 0.3421927), wk = 0.0025773 k( 242) = ( 0.4230769 0.3551724 0.3421927), wk = 0.0025773 k( 243) = ( 0.4102564 0.3551724 0.3421927), wk = 0.0025773 k( 244) = ( 0.3974359 0.3551724 0.3421927), wk = 0.0025773 k( 245) = ( 0.3846154 0.3551724 0.3421927), wk = 0.0025773 k( 246) = ( 0.3717949 0.3551724 0.3421927), wk = 0.0025773 k( 247) = ( 0.3589744 0.3551724 0.3421927), wk = 0.0025773 k( 248) = ( 0.3461538 0.3551724 0.3421927), wk = 0.0025773 k( 249) = ( 0.3333333 0.3551724 0.3421927), wk = 0.0025773 k( 250) = ( 0.3205128 0.3551724 0.3421927), wk = 0.0025773 k( 251) = ( 0.3076923 0.3551724 0.3421927), wk = 0.0025773 k( 252) = ( 0.2948718 0.3551724 0.3421927), wk = 0.0025773 k( 253) = ( 0.2820513 0.3551724 0.3421927), wk = 0.0025773 k( 254) = ( 0.2692308 0.3551724 0.3421927), wk = 0.0025773 k( 255) = ( 0.2564103 0.3551724 0.3421927), wk = 0.0025773 k( 256) = ( 0.2435897 0.3551724 0.3421927), wk = 0.0025773 k( 257) = ( 0.2307692 0.3551724 0.3421927), wk = 0.0025773 k( 258) = ( 0.2179487 0.3551724 0.3421927), wk = 0.0025773 k( 259) = ( 0.2051282 0.3551724 0.3421927), wk = 0.0025773 k( 260) = ( 0.1923077 0.3551724 0.3421927), wk = 0.0025773 k( 261) = ( 0.1794872 0.3551724 0.3421927), wk = 0.0025773 k( 262) = ( 0.1666667 0.3551724 0.3421927), wk = 0.0025773 k( 263) = ( 0.1538461 0.3551724 0.3421927), wk = 0.0025773 k( 264) = ( 0.1410256 0.3551724 0.3421927), wk = 0.0025773 k( 265) = ( 0.1282051 0.3551724 0.3421927), wk = 0.0025773 k( 266) = ( 0.1153846 0.3551724 0.3421927), wk = 0.0025773 k( 267) = ( 0.1025641 0.3551724 0.3421927), wk = 0.0025773 k( 268) = ( 0.0897436 0.3551724 0.3421927), wk = 0.0025773 k( 269) = ( 0.0769231 0.3551724 0.3421927), wk = 0.0025773 k( 270) = ( 0.0641026 0.3551724 0.3421927), wk = 0.0025773 k( 271) = ( 0.0512821 0.3551724 0.3421927), wk = 0.0025773 k( 272) = ( 0.0384615 0.3551724 0.3421927), wk = 0.0025773 k( 273) = ( 0.0256410 0.3551724 0.3421927), wk = 0.0025773 k( 274) = ( 0.0128205 0.3551724 0.3421927), wk = 0.0025773 k( 275) = ( 0.0000000 0.3551724 0.3421927), wk = 0.0025773 k( 276) = ( 0.0000000 0.3551724 0.3421927), wk = 0.0025773 k( 277) = ( 0.0000000 0.3424877 0.3421927), wk = 0.0025773 k( 278) = ( 0.0000000 0.3298030 0.3421927), wk = 0.0025773 k( 279) = ( 0.0000000 0.3171182 0.3421927), wk = 0.0025773 k( 280) = ( 0.0000000 0.3044335 0.3421927), wk = 0.0025773 k( 281) = ( 0.0000000 0.2917488 0.3421927), wk = 0.0025773 k( 282) = ( 0.0000000 0.2790640 0.3421927), wk = 0.0025773 k( 283) = ( 0.0000000 0.2663793 0.3421927), wk = 0.0025773 k( 284) = ( 0.0000000 0.2536946 0.3421927), wk = 0.0025773 k( 285) = ( 0.0000000 0.2410098 0.3421927), wk = 0.0025773 k( 286) = ( 0.0000000 0.2283251 0.3421927), wk = 0.0025773 k( 287) = ( 0.0000000 0.2156404 0.3421927), wk = 0.0025773 k( 288) = ( 0.0000000 0.2029557 0.3421927), wk = 0.0025773 k( 289) = ( 0.0000000 0.1902709 0.3421927), wk = 0.0025773 k( 290) = ( 0.0000000 0.1775862 0.3421927), wk = 0.0025773 k( 291) = ( 0.0000000 0.1649015 0.3421927), wk = 0.0025773 k( 292) = ( 0.0000000 0.1522167 0.3421927), wk = 0.0025773 k( 293) = ( 0.0000000 0.1395320 0.3421927), wk = 0.0025773 k( 294) = ( 0.0000000 0.1268473 0.3421927), wk = 0.0025773 k( 295) = ( 0.0000000 0.1141626 0.3421927), wk = 0.0025773 k( 296) = ( 0.0000000 0.1014778 0.3421927), wk = 0.0025773 k( 297) = ( 0.0000000 0.0887931 0.3421927), wk = 0.0025773 k( 298) = ( 0.0000000 0.0761084 0.3421927), wk = 0.0025773 k( 299) = ( 0.0000000 0.0634236 0.3421927), wk = 0.0025773 k( 300) = ( 0.0000000 0.0507389 0.3421927), wk = 0.0025773 k( 301) = ( 0.0000000 0.0380542 0.3421927), wk = 0.0025773 k( 302) = ( 0.0000000 0.0253695 0.3421927), wk = 0.0025773 k( 303) = ( 0.0000000 0.0126847 0.3421927), wk = 0.0025773 k( 304) = ( 0.0000000 0.0000000 0.3421927), wk = 0.0025773 k( 305) = ( 0.0000000 0.3551724 -0.0000000), wk = 0.0025773 k( 306) = ( 0.0000000 0.3551724 0.0126738), wk = 0.0025773 k( 307) = ( 0.0000000 0.3551724 0.0253476), wk = 0.0025773 k( 308) = ( 0.0000000 0.3551724 0.0380214), wk = 0.0025773 k( 309) = ( 0.0000000 0.3551724 0.0506952), wk = 0.0025773 k( 310) = ( 0.0000000 0.3551724 0.0633690), wk = 0.0025773 k( 311) = ( 0.0000000 0.3551724 0.0760428), wk = 0.0025773 k( 312) = ( 0.0000000 0.3551724 0.0887166), wk = 0.0025773 k( 313) = ( 0.0000000 0.3551724 0.1013904), wk = 0.0025773 k( 314) = ( 0.0000000 0.3551724 0.1140642), wk = 0.0025773 k( 315) = ( 0.0000000 0.3551724 0.1267380), wk = 0.0025773 k( 316) = ( 0.0000000 0.3551724 0.1394118), wk = 0.0025773 k( 317) = ( 0.0000000 0.3551724 0.1520856), wk = 0.0025773 k( 318) = ( 0.0000000 0.3551724 0.1647594), wk = 0.0025773 k( 319) = ( 0.0000000 0.3551724 0.1774332), wk = 0.0025773 k( 320) = ( 0.0000000 0.3551724 0.1901071), wk = 0.0025773 k( 321) = ( 0.0000000 0.3551724 0.2027809), wk = 0.0025773 k( 322) = ( 0.0000000 0.3551724 0.2154547), wk = 0.0025773 k( 323) = ( 0.0000000 0.3551724 0.2281285), wk = 0.0025773 k( 324) = ( 0.0000000 0.3551724 0.2408023), wk = 0.0025773 k( 325) = ( 0.0000000 0.3551724 0.2534761), wk = 0.0025773 k( 326) = ( 0.0000000 0.3551724 0.2661499), wk = 0.0025773 k( 327) = ( 0.0000000 0.3551724 0.2788237), wk = 0.0025773 k( 328) = ( 0.0000000 0.3551724 0.2914975), wk = 0.0025773 k( 329) = ( 0.0000000 0.3551724 0.3041713), wk = 0.0025773 k( 330) = ( 0.0000000 0.3551724 0.3168451), wk = 0.0025773 k( 331) = ( 0.0000000 0.3551724 0.3295189), wk = 0.0025773 k( 332) = ( 0.0000000 0.3551724 0.3421927), wk = 0.0025773 k( 333) = ( 0.5000000 -0.0000000 0.3421927), wk = 0.0025773 k( 334) = ( 0.5000000 -0.0000000 0.3295189), wk = 0.0025773 k( 335) = ( 0.5000000 -0.0000000 0.3168451), wk = 0.0025773 k( 336) = ( 0.5000000 -0.0000000 0.3041713), wk = 0.0025773 k( 337) = ( 0.5000000 -0.0000000 0.2914975), wk = 0.0025773 k( 338) = ( 0.5000000 -0.0000000 0.2788237), wk = 0.0025773 k( 339) = ( 0.5000000 -0.0000000 0.2661499), wk = 0.0025773 k( 340) = ( 0.5000000 -0.0000000 0.2534761), wk = 0.0025773 k( 341) = ( 0.5000000 -0.0000000 0.2408023), wk = 0.0025773 k( 342) = ( 0.5000000 -0.0000000 0.2281285), wk = 0.0025773 k( 343) = ( 0.5000000 -0.0000000 0.2154547), wk = 0.0025773 k( 344) = ( 0.5000000 -0.0000000 0.2027809), wk = 0.0025773 k( 345) = ( 0.5000000 -0.0000000 0.1901071), wk = 0.0025773 k( 346) = ( 0.5000000 -0.0000000 0.1774332), wk = 0.0025773 k( 347) = ( 0.5000000 -0.0000000 0.1647594), wk = 0.0025773 k( 348) = ( 0.5000000 -0.0000000 0.1520856), wk = 0.0025773 k( 349) = ( 0.5000000 -0.0000000 0.1394118), wk = 0.0025773 k( 350) = ( 0.5000000 -0.0000000 0.1267380), wk = 0.0025773 k( 351) = ( 0.5000000 -0.0000000 0.1140642), wk = 0.0025773 k( 352) = ( 0.5000000 -0.0000000 0.1013904), wk = 0.0025773 k( 353) = ( 0.5000000 -0.0000000 0.0887166), wk = 0.0025773 k( 354) = ( 0.5000000 -0.0000000 0.0760428), wk = 0.0025773 k( 355) = ( 0.5000000 -0.0000000 0.0633690), wk = 0.0025773 k( 356) = ( 0.5000000 -0.0000000 0.0506952), wk = 0.0025773 k( 357) = ( 0.5000000 -0.0000000 0.0380214), wk = 0.0025773 k( 358) = ( 0.5000000 -0.0000000 0.0253476), wk = 0.0025773 k( 359) = ( 0.5000000 -0.0000000 0.0126738), wk = 0.0025773 k( 360) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0025773 k( 361) = ( 0.5000000 0.3551724 -0.0000000), wk = 0.0025773 k( 362) = ( 0.5000000 0.3551724 0.0126738), wk = 0.0025773 k( 363) = ( 0.5000000 0.3551724 0.0253476), wk = 0.0025773 k( 364) = ( 0.5000000 0.3551724 0.0380214), wk = 0.0025773 k( 365) = ( 0.5000000 0.3551724 0.0506952), wk = 0.0025773 k( 366) = ( 0.5000000 0.3551724 0.0633690), wk = 0.0025773 k( 367) = ( 0.5000000 0.3551724 0.0760428), wk = 0.0025773 k( 368) = ( 0.5000000 0.3551724 0.0887166), wk = 0.0025773 k( 369) = ( 0.5000000 0.3551724 0.1013904), wk = 0.0025773 k( 370) = ( 0.5000000 0.3551724 0.1140642), wk = 0.0025773 k( 371) = ( 0.5000000 0.3551724 0.1267380), wk = 0.0025773 k( 372) = ( 0.5000000 0.3551724 0.1394118), wk = 0.0025773 k( 373) = ( 0.5000000 0.3551724 0.1520856), wk = 0.0025773 k( 374) = ( 0.5000000 0.3551724 0.1647594), wk = 0.0025773 k( 375) = ( 0.5000000 0.3551724 0.1774332), wk = 0.0025773 k( 376) = ( 0.5000000 0.3551724 0.1901071), wk = 0.0025773 k( 377) = ( 0.5000000 0.3551724 0.2027809), wk = 0.0025773 k( 378) = ( 0.5000000 0.3551724 0.2154547), wk = 0.0025773 k( 379) = ( 0.5000000 0.3551724 0.2281285), wk = 0.0025773 k( 380) = ( 0.5000000 0.3551724 0.2408023), wk = 0.0025773 k( 381) = ( 0.5000000 0.3551724 0.2534761), wk = 0.0025773 k( 382) = ( 0.5000000 0.3551724 0.2661499), wk = 0.0025773 k( 383) = ( 0.5000000 0.3551724 0.2788237), wk = 0.0025773 k( 384) = ( 0.5000000 0.3551724 0.2914975), wk = 0.0025773 k( 385) = ( 0.5000000 0.3551724 0.3041713), wk = 0.0025773 k( 386) = ( 0.5000000 0.3551724 0.3168451), wk = 0.0025773 k( 387) = ( 0.5000000 0.3551724 0.3295189), wk = 0.0025773 k( 388) = ( 0.5000000 0.3551724 0.3421927), wk = 0.0025773 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 2) = ( 0.0128205 0.0000000 0.0000000), wk = 0.0025773 k( 3) = ( 0.0256410 0.0000000 0.0000000), wk = 0.0025773 k( 4) = ( 0.0384615 -0.0000000 0.0000000), wk = 0.0025773 k( 5) = ( 0.0512821 0.0000000 0.0000000), wk = 0.0025773 k( 6) = ( 0.0641026 -0.0000000 0.0000000), wk = 0.0025773 k( 7) = ( 0.0769231 -0.0000000 0.0000000), wk = 0.0025773 k( 8) = ( 0.0897436 0.0000000 -0.0000000), wk = 0.0025773 k( 9) = ( 0.1025641 0.0000000 0.0000000), wk = 0.0025773 k( 10) = ( 0.1153846 0.0000000 0.0000000), wk = 0.0025773 k( 11) = ( 0.1282051 0.0000000 0.0000000), wk = 0.0025773 k( 12) = ( 0.1410256 0.0000000 0.0000000), wk = 0.0025773 k( 13) = ( 0.1538461 0.0000000 0.0000000), wk = 0.0025773 k( 14) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0025773 k( 15) = ( 0.1794872 0.0000000 -0.0000000), wk = 0.0025773 k( 16) = ( 0.1923077 0.0000000 0.0000000), wk = 0.0025773 k( 17) = ( 0.2051282 0.0000000 0.0000000), wk = 0.0025773 k( 18) = ( 0.2179487 0.0000000 0.0000000), wk = 0.0025773 k( 19) = ( 0.2307692 0.0000000 -0.0000000), wk = 0.0025773 k( 20) = ( 0.2435897 0.0000000 0.0000000), wk = 0.0025773 k( 21) = ( 0.2564103 0.0000000 0.0000000), wk = 0.0025773 k( 22) = ( 0.2692308 0.0000000 0.0000000), wk = 0.0025773 k( 23) = ( 0.2820513 0.0000000 0.0000000), wk = 0.0025773 k( 24) = ( 0.2948718 0.0000000 0.0000000), wk = 0.0025773 k( 25) = ( 0.3076923 0.0000000 0.0000000), wk = 0.0025773 k( 26) = ( 0.3205128 0.0000000 0.0000000), wk = 0.0025773 k( 27) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0025773 k( 28) = ( 0.3461538 0.0000000 0.0000000), wk = 0.0025773 k( 29) = ( 0.3589744 0.0000000 -0.0000000), wk = 0.0025773 k( 30) = ( 0.3717949 0.0000000 0.0000000), wk = 0.0025773 k( 31) = ( 0.3846154 0.0000000 0.0000000), wk = 0.0025773 k( 32) = ( 0.3974359 -0.0000000 0.0000000), wk = 0.0025773 k( 33) = ( 0.4102564 0.0000000 0.0000000), wk = 0.0025773 k( 34) = ( 0.4230769 0.0000000 0.0000000), wk = 0.0025773 k( 35) = ( 0.4358974 0.0000000 0.0000000), wk = 0.0025773 k( 36) = ( 0.4487179 -0.0000000 -0.0000000), wk = 0.0025773 k( 37) = ( 0.4615385 0.0000000 -0.0000000), wk = 0.0025773 k( 38) = ( 0.4743590 0.0000000 0.0000000), wk = 0.0025773 k( 39) = ( 0.4871795 0.0000000 0.0000000), wk = 0.0025773 k( 40) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025773 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025773 k( 42) = ( 0.5000000 0.0178571 0.0000000), wk = 0.0025773 k( 43) = ( 0.5000000 0.0357143 0.0000000), wk = 0.0025773 k( 44) = ( 0.5000000 0.0535714 0.0000000), wk = 0.0025773 k( 45) = ( 0.5000000 0.0714286 0.0000000), wk = 0.0025773 k( 46) = ( 0.5000000 0.0892857 -0.0000000), wk = 0.0025773 k( 47) = ( 0.5000000 0.1071429 0.0000000), wk = 0.0025773 k( 48) = ( 0.5000000 0.1250000 0.0000000), wk = 0.0025773 k( 49) = ( 0.5000000 0.1428571 0.0000000), wk = 0.0025773 k( 50) = ( 0.5000000 0.1607143 -0.0000000), wk = 0.0025773 k( 51) = ( 0.5000000 0.1785714 0.0000000), wk = 0.0025773 k( 52) = ( 0.5000000 0.1964286 0.0000000), wk = 0.0025773 k( 53) = ( 0.5000000 0.2142857 0.0000000), wk = 0.0025773 k( 54) = ( 0.5000000 0.2321429 -0.0000000), wk = 0.0025773 k( 55) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0025773 k( 56) = ( 0.5000000 0.2678571 0.0000000), wk = 0.0025773 k( 57) = ( 0.5000000 0.2857143 0.0000000), wk = 0.0025773 k( 58) = ( 0.5000000 0.3035714 0.0000000), wk = 0.0025773 k( 59) = ( 0.5000000 0.3214286 -0.0000000), wk = 0.0025773 k( 60) = ( 0.5000000 0.3392857 0.0000000), wk = 0.0025773 k( 61) = ( 0.5000000 0.3571429 0.0000000), wk = 0.0025773 k( 62) = ( 0.5000000 0.3750000 0.0000000), wk = 0.0025773 k( 63) = ( 0.5000000 0.3928571 0.0000000), wk = 0.0025773 k( 64) = ( 0.5000000 0.4107143 0.0000000), wk = 0.0025773 k( 65) = ( 0.5000000 0.4285714 0.0000000), wk = 0.0025773 k( 66) = ( 0.5000000 0.4464286 0.0000000), wk = 0.0025773 k( 67) = ( 0.5000000 0.4642857 0.0000000), wk = 0.0025773 k( 68) = ( 0.5000000 0.4821429 0.0000000), wk = 0.0025773 k( 69) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025773 k( 70) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025773 k( 71) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0025773 k( 72) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0025773 k( 73) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0025773 k( 74) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0025773 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0025773 k( 76) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0025773 k( 77) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0025773 k( 78) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0025773 k( 79) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0025773 k( 80) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0025773 k( 81) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0025773 k( 82) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0025773 k( 83) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0025773 k( 84) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0025773 k( 85) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0025773 k( 86) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0025773 k( 87) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0025773 k( 88) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0025773 k( 89) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0025773 k( 90) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0025773 k( 91) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0025773 k( 92) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0025773 k( 93) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0025773 k( 94) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0025773 k( 95) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0025773 k( 96) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0025773 k( 97) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0025773 k( 98) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0025773 k( 99) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0025773 k( 100) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0025773 k( 101) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0025773 k( 102) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0025773 k( 103) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0025773 k( 104) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0025773 k( 105) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0025773 k( 106) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0025773 k( 107) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0025773 k( 108) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0025773 k( 109) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025773 k( 110) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025773 k( 111) = ( 0.0000000 0.4821429 -0.0000000), wk = 0.0025773 k( 112) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0025773 k( 113) = ( 0.0000000 0.4464286 0.0000000), wk = 0.0025773 k( 114) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0025773 k( 115) = ( 0.0000000 0.4107143 0.0000000), wk = 0.0025773 k( 116) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0025773 k( 117) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0025773 k( 118) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0025773 k( 119) = ( 0.0000000 0.3392857 0.0000000), wk = 0.0025773 k( 120) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0025773 k( 121) = ( 0.0000000 0.3035714 0.0000000), wk = 0.0025773 k( 122) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0025773 k( 123) = ( 0.0000000 0.2678571 0.0000000), wk = 0.0025773 k( 124) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0025773 k( 125) = ( 0.0000000 0.2321429 0.0000000), wk = 0.0025773 k( 126) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0025773 k( 127) = ( 0.0000000 0.1964286 0.0000000), wk = 0.0025773 k( 128) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0025773 k( 129) = ( 0.0000000 0.1607143 -0.0000000), wk = 0.0025773 k( 130) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0025773 k( 131) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0025773 k( 132) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0025773 k( 133) = ( 0.0000000 0.0892857 0.0000000), wk = 0.0025773 k( 134) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0025773 k( 135) = ( 0.0000000 0.0535714 0.0000000), wk = 0.0025773 k( 136) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0025773 k( 137) = ( 0.0000000 0.0178571 -0.0000000), wk = 0.0025773 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 140) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0025773 k( 141) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0025773 k( 142) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0025773 k( 143) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0025773 k( 144) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0025773 k( 145) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0025773 k( 146) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0025773 k( 147) = ( 0.0000000 0.0000000 0.1481481), wk = 0.0025773 k( 148) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0025773 k( 149) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0025773 k( 150) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0025773 k( 151) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0025773 k( 152) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0025773 k( 153) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0025773 k( 154) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0025773 k( 155) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0025773 k( 156) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0025773 k( 157) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0025773 k( 158) = ( 0.0000000 0.0000000 0.3518518), wk = 0.0025773 k( 159) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0025773 k( 160) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0025773 k( 161) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0025773 k( 162) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0025773 k( 163) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0025773 k( 164) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0025773 k( 165) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0025773 k( 166) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025773 k( 167) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025773 k( 168) = ( 0.0128205 0.0000000 0.5000000), wk = 0.0025773 k( 169) = ( 0.0256410 0.0000000 0.5000000), wk = 0.0025773 k( 170) = ( 0.0384615 -0.0000000 0.5000000), wk = 0.0025773 k( 171) = ( 0.0512821 0.0000000 0.5000000), wk = 0.0025773 k( 172) = ( 0.0641026 -0.0000000 0.5000000), wk = 0.0025773 k( 173) = ( 0.0769231 -0.0000000 0.5000000), wk = 0.0025773 k( 174) = ( 0.0897436 0.0000000 0.5000000), wk = 0.0025773 k( 175) = ( 0.1025641 0.0000000 0.5000000), wk = 0.0025773 k( 176) = ( 0.1153846 0.0000000 0.5000000), wk = 0.0025773 k( 177) = ( 0.1282051 0.0000000 0.5000000), wk = 0.0025773 k( 178) = ( 0.1410256 0.0000000 0.5000000), wk = 0.0025773 k( 179) = ( 0.1538461 0.0000000 0.5000000), wk = 0.0025773 k( 180) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0025773 k( 181) = ( 0.1794872 0.0000000 0.5000000), wk = 0.0025773 k( 182) = ( 0.1923077 0.0000000 0.5000000), wk = 0.0025773 k( 183) = ( 0.2051282 0.0000000 0.5000000), wk = 0.0025773 k( 184) = ( 0.2179487 0.0000000 0.5000000), wk = 0.0025773 k( 185) = ( 0.2307692 0.0000000 0.5000000), wk = 0.0025773 k( 186) = ( 0.2435897 0.0000000 0.5000000), wk = 0.0025773 k( 187) = ( 0.2564103 0.0000000 0.5000000), wk = 0.0025773 k( 188) = ( 0.2692308 0.0000000 0.5000000), wk = 0.0025773 k( 189) = ( 0.2820513 0.0000000 0.5000000), wk = 0.0025773 k( 190) = ( 0.2948718 0.0000000 0.5000000), wk = 0.0025773 k( 191) = ( 0.3076923 0.0000000 0.5000000), wk = 0.0025773 k( 192) = ( 0.3205128 0.0000000 0.5000000), wk = 0.0025773 k( 193) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0025773 k( 194) = ( 0.3461538 0.0000000 0.5000000), wk = 0.0025773 k( 195) = ( 0.3589744 0.0000000 0.5000000), wk = 0.0025773 k( 196) = ( 0.3717949 0.0000000 0.5000000), wk = 0.0025773 k( 197) = ( 0.3846154 0.0000000 0.5000000), wk = 0.0025773 k( 198) = ( 0.3974359 -0.0000000 0.5000000), wk = 0.0025773 k( 199) = ( 0.4102564 0.0000000 0.5000000), wk = 0.0025773 k( 200) = ( 0.4230769 0.0000000 0.5000000), wk = 0.0025773 k( 201) = ( 0.4358974 0.0000000 0.5000000), wk = 0.0025773 k( 202) = ( 0.4487179 -0.0000000 0.5000000), wk = 0.0025773 k( 203) = ( 0.4615385 0.0000000 0.5000000), wk = 0.0025773 k( 204) = ( 0.4743590 0.0000000 0.5000000), wk = 0.0025773 k( 205) = ( 0.4871795 0.0000000 0.5000000), wk = 0.0025773 k( 206) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025773 k( 207) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025773 k( 208) = ( 0.5000000 0.0178571 0.5000000), wk = 0.0025773 k( 209) = ( 0.5000000 0.0357143 0.5000000), wk = 0.0025773 k( 210) = ( 0.5000000 0.0535714 0.5000000), wk = 0.0025773 k( 211) = ( 0.5000000 0.0714286 0.5000000), wk = 0.0025773 k( 212) = ( 0.5000000 0.0892857 0.5000000), wk = 0.0025773 k( 213) = ( 0.5000000 0.1071429 0.5000000), wk = 0.0025773 k( 214) = ( 0.5000000 0.1250000 0.5000000), wk = 0.0025773 k( 215) = ( 0.5000000 0.1428571 0.5000000), wk = 0.0025773 k( 216) = ( 0.5000000 0.1607143 0.5000000), wk = 0.0025773 k( 217) = ( 0.5000000 0.1785714 0.5000000), wk = 0.0025773 k( 218) = ( 0.5000000 0.1964286 0.5000000), wk = 0.0025773 k( 219) = ( 0.5000000 0.2142857 0.5000000), wk = 0.0025773 k( 220) = ( 0.5000000 0.2321429 0.5000000), wk = 0.0025773 k( 221) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0025773 k( 222) = ( 0.5000000 0.2678571 0.5000000), wk = 0.0025773 k( 223) = ( 0.5000000 0.2857143 0.5000000), wk = 0.0025773 k( 224) = ( 0.5000000 0.3035714 0.5000000), wk = 0.0025773 k( 225) = ( 0.5000000 0.3214286 0.5000000), wk = 0.0025773 k( 226) = ( 0.5000000 0.3392857 0.5000000), wk = 0.0025773 k( 227) = ( 0.5000000 0.3571429 0.5000000), wk = 0.0025773 k( 228) = ( 0.5000000 0.3750000 0.5000000), wk = 0.0025773 k( 229) = ( 0.5000000 0.3928571 0.5000000), wk = 0.0025773 k( 230) = ( 0.5000000 0.4107143 0.5000000), wk = 0.0025773 k( 231) = ( 0.5000000 0.4285714 0.5000000), wk = 0.0025773 k( 232) = ( 0.5000000 0.4464286 0.5000000), wk = 0.0025773 k( 233) = ( 0.5000000 0.4642857 0.5000000), wk = 0.0025773 k( 234) = ( 0.5000000 0.4821429 0.5000000), wk = 0.0025773 k( 235) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025773 k( 236) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025773 k( 237) = ( 0.4871795 0.5000000 0.5000000), wk = 0.0025773 k( 238) = ( 0.4743590 0.5000000 0.5000000), wk = 0.0025773 k( 239) = ( 0.4615385 0.5000000 0.5000000), wk = 0.0025773 k( 240) = ( 0.4487179 0.5000000 0.5000000), wk = 0.0025773 k( 241) = ( 0.4358974 0.5000000 0.5000000), wk = 0.0025773 k( 242) = ( 0.4230769 0.5000000 0.5000000), wk = 0.0025773 k( 243) = ( 0.4102564 0.5000000 0.5000000), wk = 0.0025773 k( 244) = ( 0.3974359 0.5000000 0.5000000), wk = 0.0025773 k( 245) = ( 0.3846154 0.5000000 0.5000000), wk = 0.0025773 k( 246) = ( 0.3717949 0.5000000 0.5000000), wk = 0.0025773 k( 247) = ( 0.3589744 0.5000000 0.5000000), wk = 0.0025773 k( 248) = ( 0.3461538 0.5000000 0.5000000), wk = 0.0025773 k( 249) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0025773 k( 250) = ( 0.3205128 0.5000000 0.5000000), wk = 0.0025773 k( 251) = ( 0.3076923 0.5000000 0.5000000), wk = 0.0025773 k( 252) = ( 0.2948718 0.5000000 0.5000000), wk = 0.0025773 k( 253) = ( 0.2820513 0.5000000 0.5000000), wk = 0.0025773 k( 254) = ( 0.2692308 0.5000000 0.5000000), wk = 0.0025773 k( 255) = ( 0.2564103 0.5000000 0.5000000), wk = 0.0025773 k( 256) = ( 0.2435897 0.5000000 0.5000000), wk = 0.0025773 k( 257) = ( 0.2307692 0.5000000 0.5000000), wk = 0.0025773 k( 258) = ( 0.2179487 0.5000000 0.5000000), wk = 0.0025773 k( 259) = ( 0.2051282 0.5000000 0.5000000), wk = 0.0025773 k( 260) = ( 0.1923077 0.5000000 0.5000000), wk = 0.0025773 k( 261) = ( 0.1794872 0.5000000 0.5000000), wk = 0.0025773 k( 262) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0025773 k( 263) = ( 0.1538461 0.5000000 0.5000000), wk = 0.0025773 k( 264) = ( 0.1410256 0.5000000 0.5000000), wk = 0.0025773 k( 265) = ( 0.1282051 0.5000000 0.5000000), wk = 0.0025773 k( 266) = ( 0.1153846 0.5000000 0.5000000), wk = 0.0025773 k( 267) = ( 0.1025641 0.5000000 0.5000000), wk = 0.0025773 k( 268) = ( 0.0897436 0.5000000 0.5000000), wk = 0.0025773 k( 269) = ( 0.0769231 0.5000000 0.5000000), wk = 0.0025773 k( 270) = ( 0.0641026 0.5000000 0.5000000), wk = 0.0025773 k( 271) = ( 0.0512821 0.5000000 0.5000000), wk = 0.0025773 k( 272) = ( 0.0384615 0.5000000 0.5000000), wk = 0.0025773 k( 273) = ( 0.0256410 0.5000000 0.5000000), wk = 0.0025773 k( 274) = ( 0.0128205 0.5000000 0.5000000), wk = 0.0025773 k( 275) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025773 k( 276) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025773 k( 277) = ( 0.0000000 0.4821429 0.5000000), wk = 0.0025773 k( 278) = ( 0.0000000 0.4642857 0.5000000), wk = 0.0025773 k( 279) = ( 0.0000000 0.4464286 0.5000000), wk = 0.0025773 k( 280) = ( 0.0000000 0.4285714 0.5000000), wk = 0.0025773 k( 281) = ( 0.0000000 0.4107143 0.5000000), wk = 0.0025773 k( 282) = ( 0.0000000 0.3928571 0.5000000), wk = 0.0025773 k( 283) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0025773 k( 284) = ( 0.0000000 0.3571429 0.5000000), wk = 0.0025773 k( 285) = ( 0.0000000 0.3392857 0.5000000), wk = 0.0025773 k( 286) = ( 0.0000000 0.3214286 0.5000000), wk = 0.0025773 k( 287) = ( 0.0000000 0.3035714 0.5000000), wk = 0.0025773 k( 288) = ( 0.0000000 0.2857143 0.5000000), wk = 0.0025773 k( 289) = ( 0.0000000 0.2678571 0.5000000), wk = 0.0025773 k( 290) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0025773 k( 291) = ( 0.0000000 0.2321429 0.5000000), wk = 0.0025773 k( 292) = ( 0.0000000 0.2142857 0.5000000), wk = 0.0025773 k( 293) = ( 0.0000000 0.1964286 0.5000000), wk = 0.0025773 k( 294) = ( 0.0000000 0.1785714 0.5000000), wk = 0.0025773 k( 295) = ( 0.0000000 0.1607143 0.5000000), wk = 0.0025773 k( 296) = ( 0.0000000 0.1428571 0.5000000), wk = 0.0025773 k( 297) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0025773 k( 298) = ( 0.0000000 0.1071429 0.5000000), wk = 0.0025773 k( 299) = ( 0.0000000 0.0892857 0.5000000), wk = 0.0025773 k( 300) = ( 0.0000000 0.0714286 0.5000000), wk = 0.0025773 k( 301) = ( 0.0000000 0.0535714 0.5000000), wk = 0.0025773 k( 302) = ( 0.0000000 0.0357143 0.5000000), wk = 0.0025773 k( 303) = ( 0.0000000 0.0178571 0.5000000), wk = 0.0025773 k( 304) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025773 k( 305) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025773 k( 306) = ( 0.0000000 0.5000000 0.0185185), wk = 0.0025773 k( 307) = ( 0.0000000 0.5000000 0.0370370), wk = 0.0025773 k( 308) = ( 0.0000000 0.5000000 0.0555556), wk = 0.0025773 k( 309) = ( 0.0000000 0.5000000 0.0740741), wk = 0.0025773 k( 310) = ( 0.0000000 0.5000000 0.0925926), wk = 0.0025773 k( 311) = ( 0.0000000 0.5000000 0.1111111), wk = 0.0025773 k( 312) = ( 0.0000000 0.5000000 0.1296296), wk = 0.0025773 k( 313) = ( 0.0000000 0.5000000 0.1481482), wk = 0.0025773 k( 314) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0025773 k( 315) = ( 0.0000000 0.5000000 0.1851852), wk = 0.0025773 k( 316) = ( 0.0000000 0.5000000 0.2037037), wk = 0.0025773 k( 317) = ( 0.0000000 0.5000000 0.2222222), wk = 0.0025773 k( 318) = ( 0.0000000 0.5000000 0.2407407), wk = 0.0025773 k( 319) = ( 0.0000000 0.5000000 0.2592593), wk = 0.0025773 k( 320) = ( 0.0000000 0.5000000 0.2777778), wk = 0.0025773 k( 321) = ( 0.0000000 0.5000000 0.2962963), wk = 0.0025773 k( 322) = ( 0.0000000 0.5000000 0.3148148), wk = 0.0025773 k( 323) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0025773 k( 324) = ( 0.0000000 0.5000000 0.3518519), wk = 0.0025773 k( 325) = ( 0.0000000 0.5000000 0.3703704), wk = 0.0025773 k( 326) = ( 0.0000000 0.5000000 0.3888889), wk = 0.0025773 k( 327) = ( 0.0000000 0.5000000 0.4074074), wk = 0.0025773 k( 328) = ( 0.0000000 0.5000000 0.4259259), wk = 0.0025773 k( 329) = ( 0.0000000 0.5000000 0.4444444), wk = 0.0025773 k( 330) = ( 0.0000000 0.5000000 0.4629630), wk = 0.0025773 k( 331) = ( 0.0000000 0.5000000 0.4814815), wk = 0.0025773 k( 332) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025773 k( 333) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025773 k( 334) = ( 0.5000000 0.0000000 0.4814815), wk = 0.0025773 k( 335) = ( 0.5000000 0.0000000 0.4629630), wk = 0.0025773 k( 336) = ( 0.5000000 0.0000000 0.4444444), wk = 0.0025773 k( 337) = ( 0.5000000 0.0000000 0.4259259), wk = 0.0025773 k( 338) = ( 0.5000000 0.0000000 0.4074074), wk = 0.0025773 k( 339) = ( 0.5000000 0.0000000 0.3888889), wk = 0.0025773 k( 340) = ( 0.5000000 0.0000000 0.3703704), wk = 0.0025773 k( 341) = ( 0.5000000 0.0000000 0.3518518), wk = 0.0025773 k( 342) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0025773 k( 343) = ( 0.5000000 0.0000000 0.3148148), wk = 0.0025773 k( 344) = ( 0.5000000 0.0000000 0.2962963), wk = 0.0025773 k( 345) = ( 0.5000000 0.0000000 0.2777778), wk = 0.0025773 k( 346) = ( 0.5000000 0.0000000 0.2592593), wk = 0.0025773 k( 347) = ( 0.5000000 0.0000000 0.2407407), wk = 0.0025773 k( 348) = ( 0.5000000 0.0000000 0.2222222), wk = 0.0025773 k( 349) = ( 0.5000000 0.0000000 0.2037037), wk = 0.0025773 k( 350) = ( 0.5000000 0.0000000 0.1851852), wk = 0.0025773 k( 351) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0025773 k( 352) = ( 0.5000000 0.0000000 0.1481482), wk = 0.0025773 k( 353) = ( 0.5000000 0.0000000 0.1296296), wk = 0.0025773 k( 354) = ( 0.5000000 0.0000000 0.1111111), wk = 0.0025773 k( 355) = ( 0.5000000 0.0000000 0.0925926), wk = 0.0025773 k( 356) = ( 0.5000000 0.0000000 0.0740741), wk = 0.0025773 k( 357) = ( 0.5000000 0.0000000 0.0555556), wk = 0.0025773 k( 358) = ( 0.5000000 0.0000000 0.0370370), wk = 0.0025773 k( 359) = ( 0.5000000 0.0000000 0.0185185), wk = 0.0025773 k( 360) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025773 k( 361) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025773 k( 362) = ( 0.5000000 0.5000000 0.0185185), wk = 0.0025773 k( 363) = ( 0.5000000 0.5000000 0.0370370), wk = 0.0025773 k( 364) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0025773 k( 365) = ( 0.5000000 0.5000000 0.0740741), wk = 0.0025773 k( 366) = ( 0.5000000 0.5000000 0.0925926), wk = 0.0025773 k( 367) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0025773 k( 368) = ( 0.5000000 0.5000000 0.1296296), wk = 0.0025773 k( 369) = ( 0.5000000 0.5000000 0.1481481), wk = 0.0025773 k( 370) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0025773 k( 371) = ( 0.5000000 0.5000000 0.1851852), wk = 0.0025773 k( 372) = ( 0.5000000 0.5000000 0.2037037), wk = 0.0025773 k( 373) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0025773 k( 374) = ( 0.5000000 0.5000000 0.2407407), wk = 0.0025773 k( 375) = ( 0.5000000 0.5000000 0.2592593), wk = 0.0025773 k( 376) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0025773 k( 377) = ( 0.5000000 0.5000000 0.2962963), wk = 0.0025773 k( 378) = ( 0.5000000 0.5000000 0.3148148), wk = 0.0025773 k( 379) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0025773 k( 380) = ( 0.5000000 0.5000000 0.3518518), wk = 0.0025773 k( 381) = ( 0.5000000 0.5000000 0.3703704), wk = 0.0025773 k( 382) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0025773 k( 383) = ( 0.5000000 0.5000000 0.4074074), wk = 0.0025773 k( 384) = ( 0.5000000 0.5000000 0.4259259), wk = 0.0025773 k( 385) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0025773 k( 386) = ( 0.5000000 0.5000000 0.4629630), wk = 0.0025773 k( 387) = ( 0.5000000 0.5000000 0.4814815), wk = 0.0025773 k( 388) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025773 Dense grid: 97011 G-vectors FFT dimensions: ( 45, 64, 72) Smooth grid: 46429 G-vectors FFT dimensions: ( 36, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 332, 40) NL pseudopotentials 0.21 Mb ( 166, 84) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2693) G-vector shells 0.01 Mb ( 1331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 332, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.10 Mb ( 84, 2, 40) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./CBrN.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 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.0 secs Computing kpt #: 5 total cpu time spent up to now is 4.3 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 5.0 secs Computing kpt #: 8 total cpu time spent up to now is 5.3 secs Computing kpt #: 9 total cpu time spent up to now is 5.6 secs Computing kpt #: 10 total cpu time spent up to now is 6.0 secs Computing kpt #: 11 total cpu time spent up to now is 6.3 secs Computing kpt #: 12 total cpu time spent up to now is 6.7 secs Computing kpt #: 13 total cpu time spent up to now is 7.0 secs Computing kpt #: 14 total cpu time spent up to now is 7.4 secs Computing kpt #: 15 total cpu time spent up to now is 7.7 secs Computing kpt #: 16 total cpu time spent up to now is 8.1 secs Computing kpt #: 17 total cpu time spent up to now is 8.4 secs Computing kpt #: 18 total cpu time spent up to now is 8.8 secs Computing kpt #: 19 total cpu time spent up to now is 9.2 secs Computing kpt #: 20 total cpu time spent up to now is 9.5 secs Computing kpt #: 21 total cpu time spent up to now is 9.9 secs Computing kpt #: 22 total cpu time spent up to now is 10.2 secs Computing kpt #: 23 total cpu time spent up to now is 10.5 secs Computing kpt #: 24 total cpu time spent up to now is 10.9 secs Computing kpt #: 25 total cpu time spent up to now is 11.2 secs Computing kpt #: 26 total cpu time spent up to now is 11.6 secs Computing kpt #: 27 total cpu time spent up to now is 11.9 secs Computing kpt #: 28 total cpu time spent up to now is 12.2 secs Computing kpt #: 29 total cpu time spent up to now is 12.6 secs Computing kpt #: 30 total cpu time spent up to now is 12.9 secs Computing kpt #: 31 total cpu time spent up to now is 13.2 secs Computing kpt #: 32 total cpu time spent up to now is 13.6 secs Computing kpt #: 33 total cpu time spent up to now is 13.9 secs Computing kpt #: 34 total cpu time spent up to now is 14.2 secs Computing kpt #: 35 total cpu time spent up to now is 14.6 secs Computing kpt #: 36 total cpu time spent up to now is 14.9 secs Computing kpt #: 37 total cpu time spent up to now is 15.2 secs Computing kpt #: 38 total cpu time spent up to now is 15.5 secs Computing kpt #: 39 total cpu time spent up to now is 15.9 secs Computing kpt #: 40 total cpu time spent up to now is 16.2 secs Computing kpt #: 41 total cpu time spent up to now is 16.6 secs Computing kpt #: 42 total cpu time spent up to now is 16.9 secs Computing kpt #: 43 total cpu time spent up to now is 17.2 secs Computing kpt #: 44 total cpu time spent up to now is 17.6 secs Computing kpt #: 45 total cpu time spent up to now is 17.9 secs Computing kpt #: 46 total cpu time spent up to now is 18.2 secs Computing kpt #: 47 total cpu time spent up to now is 18.6 secs Computing kpt #: 48 total cpu time spent up to now is 18.9 secs Computing kpt #: 49 total cpu time spent up to now is 19.2 secs Computing kpt #: 50 total cpu time spent up to now is 19.6 secs Computing kpt #: 51 total cpu time spent up to now is 19.9 secs Computing kpt #: 52 total cpu time spent up to now is 20.3 secs Computing kpt #: 53 total cpu time spent up to now is 20.6 secs Computing kpt #: 54 total cpu time spent up to now is 21.0 secs Computing kpt #: 55 total cpu time spent up to now is 21.4 secs Computing kpt #: 56 total cpu time spent up to now is 21.7 secs Computing kpt #: 57 total cpu time spent up to now is 22.1 secs Computing kpt #: 58 total cpu time spent up to now is 22.5 secs Computing kpt #: 59 total cpu time spent up to now is 22.8 secs Computing kpt #: 60 total cpu time spent up to now is 23.2 secs Computing kpt #: 61 total cpu time spent up to now is 23.6 secs Computing kpt #: 62 total cpu time spent up to now is 23.9 secs Computing kpt #: 63 total cpu time spent up to now is 24.3 secs Computing kpt #: 64 total cpu time spent up to now is 24.6 secs Computing kpt #: 65 total cpu time spent up to now is 25.0 secs Computing kpt #: 66 total cpu time spent up to now is 25.4 secs Computing kpt #: 67 total cpu time spent up to now is 25.7 secs Computing kpt #: 68 total cpu time spent up to now is 26.1 secs Computing kpt #: 69 total cpu time spent up to now is 26.5 secs Computing kpt #: 70 total cpu time spent up to now is 26.8 secs Computing kpt #: 71 total cpu time spent up to now is 27.2 secs Computing kpt #: 72 total cpu time spent up to now is 27.5 secs Computing kpt #: 73 total cpu time spent up to now is 27.9 secs Computing kpt #: 74 total cpu time spent up to now is 28.3 secs Computing kpt #: 75 total cpu time spent up to now is 28.6 secs Computing kpt #: 76 total cpu time spent up to now is 29.0 secs Computing kpt #: 77 total cpu time spent up to now is 29.4 secs Computing kpt #: 78 total cpu time spent up to now is 29.7 secs Computing kpt #: 79 total cpu time spent up to now is 30.1 secs Computing kpt #: 80 total cpu time spent up to now is 30.5 secs Computing kpt #: 81 total cpu time spent up to now is 30.9 secs Computing kpt #: 82 total cpu time spent up to now is 31.2 secs Computing kpt #: 83 total cpu time spent up to now is 31.6 secs Computing kpt #: 84 total cpu time spent up to now is 32.0 secs Computing kpt #: 85 total cpu time spent up to now is 32.4 secs Computing kpt #: 86 total cpu time spent up to now is 32.8 secs Computing kpt #: 87 total cpu time spent up to now is 33.2 secs Computing kpt #: 88 total cpu time spent up to now is 33.5 secs Computing kpt #: 89 total cpu time spent up to now is 33.9 secs Computing kpt #: 90 total cpu time spent up to now is 34.4 secs Computing kpt #: 91 total cpu time spent up to now is 34.8 secs Computing kpt #: 92 total cpu time spent up to now is 35.2 secs Computing kpt #: 93 total cpu time spent up to now is 35.6 secs Computing kpt #: 94 total cpu time spent up to now is 36.0 secs Computing kpt #: 95 total cpu time spent up to now is 36.4 secs Computing kpt #: 96 total cpu time spent up to now is 36.9 secs Computing kpt #: 97 total cpu time spent up to now is 37.3 secs Computing kpt #: 98 total cpu time spent up to now is 37.6 secs Computing kpt #: 99 total cpu time spent up to now is 38.0 secs Computing kpt #: 100 total cpu time spent up to now is 38.4 secs Computing kpt #: 101 total cpu time spent up to now is 38.8 secs Computing kpt #: 102 total cpu time spent up to now is 39.2 secs Computing kpt #: 103 total cpu time spent up to now is 39.5 secs Computing kpt #: 104 total cpu time spent up to now is 39.9 secs Computing kpt #: 105 total cpu time spent up to now is 40.3 secs Computing kpt #: 106 total cpu time spent up to now is 40.7 secs Computing kpt #: 107 total cpu time spent up to now is 41.0 secs Computing kpt #: 108 total cpu time spent up to now is 41.4 secs Computing kpt #: 109 total cpu time spent up to now is 41.8 secs Computing kpt #: 110 total cpu time spent up to now is 42.2 secs Computing kpt #: 111 total cpu time spent up to now is 42.6 secs Computing kpt #: 112 total cpu time spent up to now is 42.9 secs Computing kpt #: 113 total cpu time spent up to now is 43.3 secs Computing kpt #: 114 total cpu time spent up to now is 43.7 secs Computing kpt #: 115 total cpu time spent up to now is 44.0 secs Computing kpt #: 116 total cpu time spent up to now is 44.4 secs Computing kpt #: 117 total cpu time spent up to now is 44.8 secs Computing kpt #: 118 total cpu time spent up to now is 45.1 secs Computing kpt #: 119 total cpu time spent up to now is 45.5 secs Computing kpt #: 120 total cpu time spent up to now is 45.8 secs Computing kpt #: 121 total cpu time spent up to now is 46.2 secs Computing kpt #: 122 total cpu time spent up to now is 46.6 secs Computing kpt #: 123 total cpu time spent up to now is 47.0 secs Computing kpt #: 124 total cpu time spent up to now is 47.3 secs Computing kpt #: 125 total cpu time spent up to now is 47.7 secs Computing kpt #: 126 total cpu time spent up to now is 48.0 secs Computing kpt #: 127 total cpu time spent up to now is 48.4 secs Computing kpt #: 128 total cpu time spent up to now is 48.7 secs Computing kpt #: 129 total cpu time spent up to now is 49.0 secs Computing kpt #: 130 total cpu time spent up to now is 49.4 secs Computing kpt #: 131 total cpu time spent up to now is 49.7 secs Computing kpt #: 132 total cpu time spent up to now is 50.1 secs Computing kpt #: 133 total cpu time spent up to now is 50.4 secs Computing kpt #: 134 total cpu time spent up to now is 50.7 secs Computing kpt #: 135 total cpu time spent up to now is 51.1 secs Computing kpt #: 136 total cpu time spent up to now is 51.4 secs Computing kpt #: 137 total cpu time spent up to now is 51.7 secs Computing kpt #: 138 total cpu time spent up to now is 52.0 secs Computing kpt #: 139 total cpu time spent up to now is 52.4 secs Computing kpt #: 140 total cpu time spent up to now is 52.7 secs Computing kpt #: 141 total cpu time spent up to now is 53.0 secs Computing kpt #: 142 total cpu time spent up to now is 53.3 secs Computing kpt #: 143 total cpu time spent up to now is 53.7 secs Computing kpt #: 144 total cpu time spent up to now is 54.0 secs Computing kpt #: 145 total cpu time spent up to now is 54.3 secs Computing kpt #: 146 total cpu time spent up to now is 54.7 secs Computing kpt #: 147 total cpu time spent up to now is 55.0 secs Computing kpt #: 148 total cpu time spent up to now is 55.3 secs Computing kpt #: 149 total cpu time spent up to now is 55.6 secs Computing kpt #: 150 total cpu time spent up to now is 56.0 secs Computing kpt #: 151 total cpu time spent up to now is 56.3 secs Computing kpt #: 152 total cpu time spent up to now is 56.6 secs Computing kpt #: 153 total cpu time spent up to now is 56.9 secs Computing kpt #: 154 total cpu time spent up to now is 57.2 secs Computing kpt #: 155 total cpu time spent up to now is 57.5 secs Computing kpt #: 156 total cpu time spent up to now is 57.9 secs Computing kpt #: 157 total cpu time spent up to now is 58.2 secs Computing kpt #: 158 total cpu time spent up to now is 58.5 secs Computing kpt #: 159 total cpu time spent up to now is 58.8 secs Computing kpt #: 160 total cpu time spent up to now is 59.1 secs Computing kpt #: 161 total cpu time spent up to now is 59.5 secs Computing kpt #: 162 total cpu time spent up to now is 59.8 secs Computing kpt #: 163 total cpu time spent up to now is 60.1 secs Computing kpt #: 164 total cpu time spent up to now is 60.4 secs Computing kpt #: 165 total cpu time spent up to now is 60.7 secs Computing kpt #: 166 total cpu time spent up to now is 61.0 secs Computing kpt #: 167 total cpu time spent up to now is 61.3 secs Computing kpt #: 168 total cpu time spent up to now is 61.7 secs Computing kpt #: 169 total cpu time spent up to now is 62.0 secs Computing kpt #: 170 total cpu time spent up to now is 62.3 secs Computing kpt #: 171 total cpu time spent up to now is 62.6 secs Computing kpt #: 172 total cpu time spent up to now is 62.9 secs Computing kpt #: 173 total cpu time spent up to now is 63.3 secs Computing kpt #: 174 total cpu time spent up to now is 63.6 secs Computing kpt #: 175 total cpu time spent up to now is 63.9 secs Computing kpt #: 176 total cpu time spent up to now is 64.2 secs Computing kpt #: 177 total cpu time spent up to now is 64.6 secs Computing kpt #: 178 total cpu time spent up to now is 64.9 secs Computing kpt #: 179 total cpu time spent up to now is 65.2 secs Computing kpt #: 180 total cpu time spent up to now is 65.6 secs Computing kpt #: 181 total cpu time spent up to now is 65.9 secs Computing kpt #: 182 total cpu time spent up to now is 66.2 secs Computing kpt #: 183 total cpu time spent up to now is 66.6 secs Computing kpt #: 184 total cpu time spent up to now is 66.9 secs Computing kpt #: 185 total cpu time spent up to now is 67.3 secs Computing kpt #: 186 total cpu time spent up to now is 67.6 secs Computing kpt #: 187 total cpu time spent up to now is 68.0 secs Computing kpt #: 188 total cpu time spent up to now is 68.4 secs Computing kpt #: 189 total cpu time spent up to now is 68.7 secs Computing kpt #: 190 total cpu time spent up to now is 69.1 secs Computing kpt #: 191 total cpu time spent up to now is 69.4 secs Computing kpt #: 192 total cpu time spent up to now is 69.8 secs Computing kpt #: 193 total cpu time spent up to now is 70.1 secs Computing kpt #: 194 total cpu time spent up to now is 70.5 secs Computing kpt #: 195 total cpu time spent up to now is 70.8 secs Computing kpt #: 196 total cpu time spent up to now is 71.1 secs Computing kpt #: 197 total cpu time spent up to now is 71.5 secs Computing kpt #: 198 total cpu time spent up to now is 71.8 secs Computing kpt #: 199 total cpu time spent up to now is 72.1 secs Computing kpt #: 200 total cpu time spent up to now is 72.5 secs Computing kpt #: 201 total cpu time spent up to now is 72.8 secs Computing kpt #: 202 total cpu time spent up to now is 73.1 secs Computing kpt #: 203 total cpu time spent up to now is 73.4 secs Computing kpt #: 204 total cpu time spent up to now is 73.8 secs Computing kpt #: 205 total cpu time spent up to now is 74.1 secs Computing kpt #: 206 total cpu time spent up to now is 74.4 secs Computing kpt #: 207 total cpu time spent up to now is 74.8 secs Computing kpt #: 208 total cpu time spent up to now is 75.1 secs Computing kpt #: 209 total cpu time spent up to now is 75.4 secs Computing kpt #: 210 total cpu time spent up to now is 75.7 secs Computing kpt #: 211 total cpu time spent up to now is 76.1 secs Computing kpt #: 212 total cpu time spent up to now is 76.4 secs Computing kpt #: 213 total cpu time spent up to now is 76.7 secs Computing kpt #: 214 total cpu time spent up to now is 77.0 secs Computing kpt #: 215 total cpu time spent up to now is 77.4 secs Computing kpt #: 216 total cpu time spent up to now is 77.7 secs Computing kpt #: 217 total cpu time spent up to now is 78.0 secs Computing kpt #: 218 total cpu time spent up to now is 78.4 secs Computing kpt #: 219 total cpu time spent up to now is 78.7 secs Computing kpt #: 220 total cpu time spent up to now is 79.0 secs Computing kpt #: 221 total cpu time spent up to now is 79.4 secs Computing kpt #: 222 total cpu time spent up to now is 79.7 secs Computing kpt #: 223 total cpu time spent up to now is 80.1 secs Computing kpt #: 224 total cpu time spent up to now is 80.5 secs Computing kpt #: 225 total cpu time spent up to now is 80.8 secs Computing kpt #: 226 total cpu time spent up to now is 81.2 secs Computing kpt #: 227 total cpu time spent up to now is 81.6 secs Computing kpt #: 228 total cpu time spent up to now is 81.9 secs Computing kpt #: 229 total cpu time spent up to now is 82.3 secs Computing kpt #: 230 total cpu time spent up to now is 82.7 secs Computing kpt #: 231 total cpu time spent up to now is 83.1 secs Computing kpt #: 232 total cpu time spent up to now is 83.4 secs Computing kpt #: 233 total cpu time spent up to now is 83.8 secs Computing kpt #: 234 total cpu time spent up to now is 84.2 secs Computing kpt #: 235 total cpu time spent up to now is 84.5 secs Computing kpt #: 236 total cpu time spent up to now is 84.9 secs Computing kpt #: 237 total cpu time spent up to now is 85.3 secs Computing kpt #: 238 total cpu time spent up to now is 85.6 secs Computing kpt #: 239 total cpu time spent up to now is 86.0 secs Computing kpt #: 240 total cpu time spent up to now is 86.4 secs Computing kpt #: 241 total cpu time spent up to now is 86.8 secs Computing kpt #: 242 total cpu time spent up to now is 87.1 secs Computing kpt #: 243 total cpu time spent up to now is 87.5 secs Computing kpt #: 244 total cpu time spent up to now is 87.9 secs Computing kpt #: 245 total cpu time spent up to now is 88.2 secs Computing kpt #: 246 total cpu time spent up to now is 88.6 secs Computing kpt #: 247 total cpu time spent up to now is 89.0 secs Computing kpt #: 248 total cpu time spent up to now is 89.4 secs Computing kpt #: 249 total cpu time spent up to now is 89.7 secs Computing kpt #: 250 total cpu time spent up to now is 90.1 secs Computing kpt #: 251 total cpu time spent up to now is 90.5 secs Computing kpt #: 252 total cpu time spent up to now is 90.8 secs Computing kpt #: 253 total cpu time spent up to now is 91.2 secs Computing kpt #: 254 total cpu time spent up to now is 91.6 secs Computing kpt #: 255 total cpu time spent up to now is 91.9 secs Computing kpt #: 256 total cpu time spent up to now is 92.3 secs Computing kpt #: 257 total cpu time spent up to now is 92.6 secs Computing kpt #: 258 total cpu time spent up to now is 93.0 secs Computing kpt #: 259 total cpu time spent up to now is 93.4 secs Computing kpt #: 260 total cpu time spent up to now is 93.7 secs Computing kpt #: 261 total cpu time spent up to now is 94.1 secs Computing kpt #: 262 total cpu time spent up to now is 94.5 secs Computing kpt #: 263 total cpu time spent up to now is 94.8 secs Computing kpt #: 264 total cpu time spent up to now is 95.2 secs Computing kpt #: 265 total cpu time spent up to now is 95.6 secs Computing kpt #: 266 total cpu time spent up to now is 95.9 secs Computing kpt #: 267 total cpu time spent up to now is 96.3 secs Computing kpt #: 268 total cpu time spent up to now is 96.7 secs Computing kpt #: 269 total cpu time spent up to now is 97.1 secs Computing kpt #: 270 total cpu time spent up to now is 97.5 secs Computing kpt #: 271 total cpu time spent up to now is 97.9 secs Computing kpt #: 272 total cpu time spent up to now is 98.2 secs Computing kpt #: 273 total cpu time spent up to now is 98.6 secs Computing kpt #: 274 total cpu time spent up to now is 99.0 secs Computing kpt #: 275 total cpu time spent up to now is 99.3 secs Computing kpt #: 276 total cpu time spent up to now is 99.7 secs Computing kpt #: 277 total cpu time spent up to now is 100.1 secs Computing kpt #: 278 total cpu time spent up to now is 100.4 secs Computing kpt #: 279 total cpu time spent up to now is 100.8 secs Computing kpt #: 280 total cpu time spent up to now is 101.2 secs Computing kpt #: 281 total cpu time spent up to now is 101.5 secs Computing kpt #: 282 total cpu time spent up to now is 101.9 secs Computing kpt #: 283 total cpu time spent up to now is 102.3 secs Computing kpt #: 284 total cpu time spent up to now is 102.6 secs Computing kpt #: 285 total cpu time spent up to now is 103.0 secs Computing kpt #: 286 total cpu time spent up to now is 103.4 secs Computing kpt #: 287 total cpu time spent up to now is 103.7 secs Computing kpt #: 288 total cpu time spent up to now is 104.1 secs Computing kpt #: 289 total cpu time spent up to now is 104.5 secs Computing kpt #: 290 total cpu time spent up to now is 104.8 secs Computing kpt #: 291 total cpu time spent up to now is 105.1 secs Computing kpt #: 292 total cpu time spent up to now is 105.5 secs Computing kpt #: 293 total cpu time spent up to now is 105.8 secs Computing kpt #: 294 total cpu time spent up to now is 106.1 secs Computing kpt #: 295 total cpu time spent up to now is 106.5 secs Computing kpt #: 296 total cpu time spent up to now is 106.9 secs Computing kpt #: 297 total cpu time spent up to now is 107.2 secs Computing kpt #: 298 total cpu time spent up to now is 107.5 secs Computing kpt #: 299 total cpu time spent up to now is 107.8 secs Computing kpt #: 300 total cpu time spent up to now is 108.1 secs Computing kpt #: 301 total cpu time spent up to now is 108.4 secs Computing kpt #: 302 total cpu time spent up to now is 108.7 secs Computing kpt #: 303 total cpu time spent up to now is 109.0 secs Computing kpt #: 304 total cpu time spent up to now is 109.4 secs Computing kpt #: 305 total cpu time spent up to now is 109.8 secs Computing kpt #: 306 total cpu time spent up to now is 110.1 secs Computing kpt #: 307 total cpu time spent up to now is 110.5 secs Computing kpt #: 308 total cpu time spent up to now is 110.9 secs Computing kpt #: 309 total cpu time spent up to now is 111.2 secs Computing kpt #: 310 total cpu time spent up to now is 111.6 secs Computing kpt #: 311 total cpu time spent up to now is 112.0 secs Computing kpt #: 312 total cpu time spent up to now is 112.3 secs Computing kpt #: 313 total cpu time spent up to now is 112.7 secs Computing kpt #: 314 total cpu time spent up to now is 113.0 secs Computing kpt #: 315 total cpu time spent up to now is 113.4 secs Computing kpt #: 316 total cpu time spent up to now is 113.8 secs Computing kpt #: 317 total cpu time spent up to now is 114.1 secs Computing kpt #: 318 total cpu time spent up to now is 114.5 secs Computing kpt #: 319 total cpu time spent up to now is 114.9 secs Computing kpt #: 320 total cpu time spent up to now is 115.2 secs Computing kpt #: 321 total cpu time spent up to now is 115.6 secs Computing kpt #: 322 total cpu time spent up to now is 116.0 secs Computing kpt #: 323 total cpu time spent up to now is 116.3 secs Computing kpt #: 324 total cpu time spent up to now is 116.7 secs Computing kpt #: 325 total cpu time spent up to now is 117.1 secs Computing kpt #: 326 total cpu time spent up to now is 117.5 secs Computing kpt #: 327 total cpu time spent up to now is 117.8 secs Computing kpt #: 328 total cpu time spent up to now is 118.2 secs Computing kpt #: 329 total cpu time spent up to now is 118.6 secs Computing kpt #: 330 total cpu time spent up to now is 118.9 secs Computing kpt #: 331 total cpu time spent up to now is 119.4 secs Computing kpt #: 332 total cpu time spent up to now is 119.7 secs Computing kpt #: 333 total cpu time spent up to now is 120.0 secs Computing kpt #: 334 total cpu time spent up to now is 120.4 secs Computing kpt #: 335 total cpu time spent up to now is 120.7 secs Computing kpt #: 336 total cpu time spent up to now is 121.0 secs Computing kpt #: 337 total cpu time spent up to now is 121.4 secs Computing kpt #: 338 total cpu time spent up to now is 121.7 secs Computing kpt #: 339 total cpu time spent up to now is 122.0 secs Computing kpt #: 340 total cpu time spent up to now is 122.4 secs Computing kpt #: 341 total cpu time spent up to now is 122.7 secs Computing kpt #: 342 total cpu time spent up to now is 123.0 secs Computing kpt #: 343 total cpu time spent up to now is 123.4 secs Computing kpt #: 344 total cpu time spent up to now is 123.7 secs Computing kpt #: 345 total cpu time spent up to now is 124.0 secs Computing kpt #: 346 total cpu time spent up to now is 124.4 secs Computing kpt #: 347 total cpu time spent up to now is 124.7 secs Computing kpt #: 348 total cpu time spent up to now is 125.0 secs Computing kpt #: 349 total cpu time spent up to now is 125.4 secs Computing kpt #: 350 total cpu time spent up to now is 125.7 secs Computing kpt #: 351 total cpu time spent up to now is 126.0 secs Computing kpt #: 352 total cpu time spent up to now is 126.4 secs Computing kpt #: 353 total cpu time spent up to now is 126.7 secs Computing kpt #: 354 total cpu time spent up to now is 127.0 secs Computing kpt #: 355 total cpu time spent up to now is 127.4 secs Computing kpt #: 356 total cpu time spent up to now is 127.7 secs Computing kpt #: 357 total cpu time spent up to now is 128.0 secs Computing kpt #: 358 total cpu time spent up to now is 128.4 secs Computing kpt #: 359 total cpu time spent up to now is 128.7 secs Computing kpt #: 360 total cpu time spent up to now is 129.0 secs Computing kpt #: 361 total cpu time spent up to now is 129.4 secs Computing kpt #: 362 total cpu time spent up to now is 129.8 secs Computing kpt #: 363 total cpu time spent up to now is 130.1 secs Computing kpt #: 364 total cpu time spent up to now is 130.5 secs Computing kpt #: 365 total cpu time spent up to now is 130.8 secs Computing kpt #: 366 total cpu time spent up to now is 131.2 secs Computing kpt #: 367 total cpu time spent up to now is 131.6 secs Computing kpt #: 368 total cpu time spent up to now is 132.0 secs Computing kpt #: 369 total cpu time spent up to now is 132.4 secs Computing kpt #: 370 total cpu time spent up to now is 132.7 secs Computing kpt #: 371 total cpu time spent up to now is 133.1 secs Computing kpt #: 372 total cpu time spent up to now is 133.5 secs Computing kpt #: 373 total cpu time spent up to now is 133.8 secs Computing kpt #: 374 total cpu time spent up to now is 134.2 secs Computing kpt #: 375 total cpu time spent up to now is 134.6 secs Computing kpt #: 376 total cpu time spent up to now is 134.9 secs Computing kpt #: 377 total cpu time spent up to now is 135.3 secs Computing kpt #: 378 total cpu time spent up to now is 135.7 secs Computing kpt #: 379 total cpu time spent up to now is 136.0 secs Computing kpt #: 380 total cpu time spent up to now is 136.4 secs Computing kpt #: 381 total cpu time spent up to now is 136.8 secs Computing kpt #: 382 total cpu time spent up to now is 137.2 secs Computing kpt #: 383 total cpu time spent up to now is 137.5 secs Computing kpt #: 384 total cpu time spent up to now is 137.9 secs Computing kpt #: 385 total cpu time spent up to now is 138.3 secs Computing kpt #: 386 total cpu time spent up to now is 138.6 secs Computing kpt #: 387 total cpu time spent up to now is 139.0 secs Computing kpt #: 388 total cpu time spent up to now is 139.4 secs ethr = 3.13E-08, avg # of iterations = 18.0 total cpu time spent up to now is 139.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5793 PWs) bands (ev): -17.1197 -17.1197 -16.9459 -16.9459 -15.3748 -15.3748 -15.3629 -15.3629 -7.5155 -7.5155 -7.2862 -7.2862 -4.2264 -4.2264 -3.5414 -3.5414 -3.1350 -3.1350 -2.9562 -2.9562 -2.6209 -2.6209 -2.6084 -2.6084 -1.2740 -1.2740 -1.1121 -1.1121 -0.7947 -0.7947 -0.7257 -0.7257 4.3108 4.3108 4.6915 4.6915 5.2423 5.2423 5.3947 5.3947 k = 0.0128-0.0000-0.0000 ( 5789 PWs) bands (ev): -17.1196 -17.1196 -16.9459 -16.9459 -15.3748 -15.3748 -15.3629 -15.3629 -7.5153 -7.5153 -7.2862 -7.2862 -4.2259 -4.2259 -3.5421 -3.5421 -3.1363 -3.1363 -2.9568 -2.9568 -2.6209 -2.6209 -2.6081 -2.6081 -1.2738 -1.2738 -1.1121 -1.1121 -0.7956 -0.7956 -0.7267 -0.7267 4.3120 4.3120 4.6917 4.6917 5.2420 5.2420 5.3943 5.3943 k = 0.0256-0.0000-0.0000 ( 5789 PWs) bands (ev): -17.1192 -17.1192 -16.9460 -16.9460 -15.3745 -15.3745 -15.3627 -15.3627 -7.5148 -7.5148 -7.2861 -7.2861 -4.2243 -4.2243 -3.5444 -3.5444 -3.1399 -3.1399 -2.9585 -2.9585 -2.6207 -2.6207 -2.6074 -2.6074 -1.2733 -1.2733 -1.1121 -1.1121 -0.7985 -0.7985 -0.7296 -0.7296 4.3157 4.3157 4.6925 4.6925 5.2414 5.2414 5.3932 5.3932 k = 0.0385-0.0000-0.0000 ( 5789 PWs) bands (ev): -17.1187 -17.1187 -16.9461 -16.9461 -15.3742 -15.3742 -15.3624 -15.3624 -7.5139 -7.5139 -7.2861 -7.2861 -4.2217 -4.2217 -3.5482 -3.5482 -3.1460 -3.1460 -2.9612 -2.9612 -2.6205 -2.6205 -2.6061 -2.6061 -1.2725 -1.2725 -1.1122 -1.1122 -0.8032 -0.8032 -0.7343 -0.7343 4.3218 4.3218 4.6937 4.6937 5.2404 5.2404 5.3914 5.3914 k = 0.0513-0.0000-0.0000 ( 5785 PWs) bands (ev): -17.1178 -17.1178 -16.9463 -16.9463 -15.3737 -15.3737 -15.3619 -15.3619 -7.5127 -7.5127 -7.2860 -7.2860 -4.2181 -4.2181 -3.5535 -3.5535 -3.1545 -3.1545 -2.9651 -2.9651 -2.6201 -2.6201 -2.6045 -2.6045 -1.2714 -1.2714 -1.1122 -1.1122 -0.8098 -0.8098 -0.7408 -0.7408 4.3303 4.3303 4.6954 4.6954 5.2390 5.2390 5.3888 5.3888 k = 0.0641-0.0000-0.0000 ( 5795 PWs) bands (ev): -17.1168 -17.1168 -16.9465 -16.9465 -15.3731 -15.3731 -15.3614 -15.3614 -7.5111 -7.5111 -7.2859 -7.2859 -4.2135 -4.2135 -3.5602 -3.5602 -3.1653 -3.1653 -2.9699 -2.9699 -2.6197 -2.6197 -2.6025 -2.6025 -1.2699 -1.2699 -1.1123 -1.1123 -0.8180 -0.8180 -0.7491 -0.7491 4.3410 4.3410 4.6975 4.6975 5.2372 5.2372 5.3854 5.3854 k = 0.0769-0.0000-0.0000 ( 5789 PWs) bands (ev): -17.1156 -17.1156 -16.9468 -16.9468 -15.3723 -15.3723 -15.3607 -15.3607 -7.5092 -7.5092 -7.2858 -7.2858 -4.2079 -4.2079 -3.5683 -3.5683 -3.1783 -3.1783 -2.9758 -2.9758 -2.6190 -2.6190 -2.6001 -2.6001 -1.2682 -1.2682 -1.1125 -1.1125 -0.8279 -0.8279 -0.7590 -0.7590 4.3537 4.3537 4.7000 4.7000 5.2349 5.2349 5.3814 5.3814 k = 0.0897-0.0000-0.0000 ( 5785 PWs) bands (ev): -17.1141 -17.1141 -16.9471 -16.9471 -15.3714 -15.3714 -15.3599 -15.3599 -7.5069 -7.5069 -7.2856 -7.2856 -4.2012 -4.2012 -3.5776 -3.5776 -3.1934 -3.1934 -2.9825 -2.9825 -2.6183 -2.6183 -2.5976 -2.5976 -1.2663 -1.2663 -1.1128 -1.1128 -0.8393 -0.8393 -0.7702 -0.7702 4.3684 4.3684 4.7029 4.7029 5.2324 5.2324 5.3765 5.3765 k = 0.1026-0.0000-0.0000 ( 5793 PWs) bands (ev): -17.1124 -17.1124 -16.9475 -16.9475 -15.3704 -15.3704 -15.3590 -15.3590 -7.5044 -7.5044 -7.2855 -7.2855 -4.1936 -4.1936 -3.5882 -3.5882 -3.2106 -3.2106 -2.9902 -2.9902 -2.6174 -2.6174 -2.5949 -2.5949 -1.2642 -1.2642 -1.1134 -1.1134 -0.8520 -0.8520 -0.7828 -0.7828 4.3848 4.3848 4.7061 4.7061 5.2294 5.2294 5.3709 5.3709 k = 0.1154-0.0000-0.0000 ( 5797 PWs) bands (ev): -17.1105 -17.1105 -16.9479 -16.9479 -15.3693 -15.3693 -15.3580 -15.3580 -7.5015 -7.5015 -7.2854 -7.2854 -4.1850 -4.1850 -3.5999 -3.5999 -3.2296 -3.2296 -2.9987 -2.9987 -2.6163 -2.6163 -2.5920 -2.5920 -1.2619 -1.2619 -1.1142 -1.1142 -0.8659 -0.8659 -0.7965 -0.7965 4.4027 4.4027 4.7096 4.7096 5.2261 5.2261 5.3646 5.3646 k = 0.1282-0.0000-0.0000 ( 5793 PWs) bands (ev): -17.1084 -17.1084 -16.9484 -16.9484 -15.3681 -15.3681 -15.3569 -15.3569 -7.4983 -7.4983 -7.2853 -7.2853 -4.1754 -4.1754 -3.6126 -3.6126 -3.2504 -3.2504 -3.0081 -3.0081 -2.6151 -2.6151 -2.5890 -2.5890 -1.2595 -1.2595 -1.1153 -1.1153 -0.8808 -0.8808 -0.8110 -0.8110 4.4220 4.4220 4.7133 4.7133 5.2225 5.2225 5.3573 5.3573 k = 0.1410-0.0000-0.0000 ( 5795 PWs) bands (ev): -17.1061 -17.1061 -16.9490 -16.9490 -15.3667 -15.3667 -15.3557 -15.3557 -7.4948 -7.4948 -7.2853 -7.2853 -4.1650 -4.1650 -3.6262 -3.6262 -3.2728 -3.2728 -3.0183 -3.0183 -2.6138 -2.6138 -2.5860 -2.5860 -1.2571 -1.2571 -1.1169 -1.1169 -0.8964 -0.8964 -0.8261 -0.8261 4.4423 4.4423 4.7171 4.7171 5.2185 5.2185 5.3489 5.3489 k = 0.1538-0.0000-0.0000 ( 5803 PWs) bands (ev): -17.1037 -17.1037 -16.9496 -16.9496 -15.3653 -15.3653 -15.3544 -15.3544 -7.4910 -7.4910 -7.2852 -7.2852 -4.1536 -4.1536 -3.6406 -3.6406 -3.2965 -3.2965 -3.0293 -3.0293 -2.6123 -2.6123 -2.5830 -2.5830 -1.2547 -1.2547 -1.1191 -1.1191 -0.9126 -0.9126 -0.8417 -0.8417 4.4636 4.4636 4.7211 4.7211 5.2143 5.2143 5.3388 5.3388 k = 0.1667-0.0000-0.0000 ( 5805 PWs) bands (ev): -17.1010 -17.1010 -16.9503 -16.9503 -15.3638 -15.3638 -15.3531 -15.3531 -7.4870 -7.4870 -7.2853 -7.2853 -4.1413 -4.1413 -3.6557 -3.6557 -3.3216 -3.3216 -3.0411 -3.0411 -2.6108 -2.6108 -2.5801 -2.5801 -1.2525 -1.2525 -1.1220 -1.1220 -0.9292 -0.9292 -0.8573 -0.8573 4.4856 4.4856 4.7250 4.7250 5.2098 5.2098 5.3257 5.3257 k = 0.1795-0.0000-0.0000 ( 5813 PWs) bands (ev): -17.0982 -17.0982 -16.9511 -16.9511 -15.3622 -15.3622 -15.3517 -15.3517 -7.4827 -7.4827 -7.2854 -7.2854 -4.1282 -4.1282 -3.6713 -3.6713 -3.3477 -3.3477 -3.0537 -3.0537 -2.6091 -2.6091 -2.5771 -2.5771 -1.2506 -1.2506 -1.1258 -1.1258 -0.9458 -0.9458 -0.8727 -0.8727 4.5081 4.5081 4.7289 4.7289 5.2050 5.2050 5.3067 5.3067 k = 0.1923-0.0000-0.0000 ( 5805 PWs) bands (ev): -17.0952 -17.0952 -16.9519 -16.9519 -15.3605 -15.3605 -15.3502 -15.3502 -7.4781 -7.4781 -7.2856 -7.2856 -4.1143 -4.1143 -3.6872 -3.6872 -3.3747 -3.3747 -3.0671 -3.0671 -2.6072 -2.6072 -2.5742 -2.5742 -1.2491 -1.2491 -1.1306 -1.1306 -0.9622 -0.9622 -0.8876 -0.8876 4.5309 4.5309 4.7327 4.7327 5.2000 5.2000 5.2801 5.2801 k = 0.2051-0.0000-0.0000 ( 5797 PWs) bands (ev): -17.0921 -17.0921 -16.9529 -16.9529 -15.3588 -15.3588 -15.3488 -15.3488 -7.4733 -7.4733 -7.2858 -7.2858 -4.0996 -4.0996 -3.7034 -3.7034 -3.4024 -3.4024 -3.0812 -3.0812 -2.6053 -2.6053 -2.5715 -2.5715 -1.2482 -1.2482 -1.1366 -1.1366 -0.9781 -0.9781 -0.9018 -0.9018 4.5539 4.5539 4.7362 4.7362 5.1948 5.1948 5.2482 5.2482 k = 0.2179-0.0000-0.0000 ( 5795 PWs) bands (ev): -17.0888 -17.0888 -16.9539 -16.9539 -15.3570 -15.3570 -15.3472 -15.3472 -7.4683 -7.4683 -7.2862 -7.2862 -4.0842 -4.0842 -3.7196 -3.7196 -3.4307 -3.4307 -3.0961 -3.0961 -2.6033 -2.6033 -2.5688 -2.5688 -1.2481 -1.2481 -1.1439 -1.1439 -0.9931 -0.9931 -0.9149 -0.9149 4.5768 4.5768 4.7393 4.7393 5.1893 5.1893 5.2141 5.2141 k = 0.2308-0.0000-0.0000 ( 5795 PWs) bands (ev): -17.0854 -17.0854 -16.9550 -16.9550 -15.3552 -15.3552 -15.3457 -15.3457 -7.4631 -7.4631 -7.2867 -7.2867 -4.0681 -4.0681 -3.7357 -3.7357 -3.4594 -3.4594 -3.1118 -3.1118 -2.6012 -2.6012 -2.5662 -2.5662 -1.2490 -1.2490 -1.1526 -1.1526 -1.0071 -1.0071 -0.9268 -0.9268 4.5995 4.5995 4.7420 4.7420 5.1772 5.1772 5.1854 5.1854 k = 0.2436-0.0000-0.0000 ( 5794 PWs) bands (ev): -17.0819 -17.0819 -16.9562 -16.9562 -15.3533 -15.3533 -15.3441 -15.3441 -7.4577 -7.4577 -7.2873 -7.2873 -4.0514 -4.0514 -3.7515 -3.7515 -3.4884 -3.4884 -3.1281 -3.1281 -2.5990 -2.5990 -2.5638 -2.5638 -1.2511 -1.2511 -1.1627 -1.1627 -1.0196 -1.0196 -0.9373 -0.9373 4.6220 4.6220 4.7441 4.7441 5.1426 5.1426 5.1787 5.1787 k = 0.2564-0.0000-0.0000 ( 5786 PWs) bands (ev): -17.0782 -17.0782 -16.9575 -16.9575 -15.3515 -15.3515 -15.3426 -15.3426 -7.4522 -7.4522 -7.2881 -7.2881 -4.0343 -4.0343 -3.7668 -3.7668 -3.5174 -3.5174 -3.1452 -3.1452 -2.5967 -2.5967 -2.5615 -2.5615 -1.2546 -1.2546 -1.1741 -1.1741 -1.0303 -1.0303 -0.9463 -0.9463 4.6439 4.6439 4.7455 4.7455 5.1073 5.1073 5.1710 5.1710 k = 0.2692-0.0000-0.0000 ( 5796 PWs) bands (ev): -17.0745 -17.0745 -16.9590 -16.9590 -15.3496 -15.3496 -15.3411 -15.3411 -7.4465 -7.4465 -7.2890 -7.2890 -4.0169 -4.0169 -3.7814 -3.7814 -3.5463 -3.5463 -3.1630 -3.1630 -2.5943 -2.5943 -2.5593 -2.5593 -1.2595 -1.2595 -1.1867 -1.1867 -1.0392 -1.0392 -0.9540 -0.9540 4.6651 4.6651 4.7462 4.7462 5.0725 5.0725 5.1490 5.1490 k = 0.2821-0.0000-0.0000 ( 5804 PWs) bands (ev): -17.0707 -17.0707 -16.9605 -16.9605 -15.3477 -15.3477 -15.3395 -15.3395 -7.4407 -7.4407 -7.2901 -7.2901 -3.9993 -3.9993 -3.7949 -3.7949 -3.5750 -3.5750 -3.1815 -3.1815 -2.5919 -2.5919 -2.5573 -2.5573 -1.2658 -1.2658 -1.2003 -1.2003 -1.0460 -1.0460 -0.9605 -0.9605 4.6855 4.6855 4.7461 4.7461 5.0384 5.0384 5.1247 5.1247 k = 0.2949-0.0000-0.0000 ( 5798 PWs) bands (ev): -17.0669 -17.0669 -16.9621 -16.9621 -15.3459 -15.3459 -15.3381 -15.3381 -7.4348 -7.4348 -7.2913 -7.2913 -3.9820 -3.9820 -3.8069 -3.8069 -3.6033 -3.6033 -3.2006 -3.2006 -2.5894 -2.5894 -2.5555 -2.5555 -1.2735 -1.2735 -1.2146 -1.2146 -1.0509 -1.0509 -0.9659 -0.9659 4.7046 4.7046 4.7454 4.7454 5.0054 5.0054 5.1020 5.1020 k = 0.3077-0.0000-0.0000 ( 5806 PWs) bands (ev): -17.0629 -17.0629 -16.9639 -16.9639 -15.3441 -15.3441 -15.3366 -15.3366 -7.4288 -7.4288 -7.2928 -7.2928 -3.9655 -3.9655 -3.8168 -3.8168 -3.6311 -3.6311 -3.2203 -3.2203 -2.5869 -2.5869 -2.5538 -2.5538 -1.2822 -1.2822 -1.2293 -1.2293 -1.0539 -1.0539 -0.9704 -0.9704 4.7210 4.7210 4.7453 4.7453 4.9737 4.9737 5.0811 5.0811 k = 0.3205-0.0000-0.0000 ( 5810 PWs) bands (ev): -17.0589 -17.0589 -16.9657 -16.9657 -15.3423 -15.3423 -15.3353 -15.3353 -7.4227 -7.4227 -7.2944 -7.2944 -3.9506 -3.9506 -3.8236 -3.8236 -3.6582 -3.6582 -3.2407 -3.2407 -2.5844 -2.5844 -2.5523 -2.5523 -1.2918 -1.2918 -1.2442 -1.2442 -1.0554 -1.0554 -0.9742 -0.9742 4.7294 4.7294 4.7510 4.7510 4.9437 4.9437 5.0623 5.0623 k = 0.3333-0.0000-0.0000 ( 5814 PWs) bands (ev): -17.0549 -17.0549 -16.9677 -16.9677 -15.3406 -15.3406 -15.3340 -15.3340 -7.4166 -7.4166 -7.2963 -7.2963 -3.9386 -3.9386 -3.8260 -3.8260 -3.6846 -3.6846 -3.2616 -3.2616 -2.5818 -2.5818 -2.5511 -2.5511 -1.3019 -1.3019 -1.2591 -1.2591 -1.0554 -1.0554 -0.9774 -0.9774 4.7282 4.7282 4.7637 4.7637 4.9157 4.9157 5.0456 5.0456 k = 0.3462-0.0000-0.0000 ( 5808 PWs) bands (ev): -17.0509 -17.0509 -16.9698 -16.9698 -15.3389 -15.3389 -15.3327 -15.3327 -7.4104 -7.4104 -7.2984 -7.2984 -3.9306 -3.9306 -3.8228 -3.8228 -3.7100 -3.7100 -3.2831 -3.2831 -2.5792 -2.5792 -2.5500 -2.5500 -1.3121 -1.3121 -1.2737 -1.2737 -1.0543 -1.0543 -0.9802 -0.9802 4.7235 4.7235 4.7767 4.7767 4.8907 4.8907 5.0309 5.0309 k = 0.3590-0.0000-0.0000 ( 5802 PWs) bands (ev): -17.0468 -17.0468 -16.9720 -16.9720 -15.3373 -15.3373 -15.3316 -15.3316 -7.4043 -7.4043 -7.3007 -7.3007 -3.9271 -3.9271 -3.8136 -3.8136 -3.7345 -3.7345 -3.3051 -3.3051 -2.5767 -2.5767 -2.5491 -2.5491 -1.3223 -1.3223 -1.2879 -1.2879 -1.0523 -1.0523 -0.9827 -0.9827 4.7175 4.7175 4.7863 4.7863 4.8705 4.8705 5.0181 5.0181 k = 0.3718-0.0000-0.0000 ( 5810 PWs) bands (ev): -17.0427 -17.0427 -16.9743 -16.9743 -15.3358 -15.3358 -15.3305 -15.3305 -7.3981 -7.3981 -7.3032 -7.3032 -3.9270 -3.9270 -3.7995 -3.7995 -3.7577 -3.7577 -3.3275 -3.3275 -2.5741 -2.5741 -2.5484 -2.5484 -1.3321 -1.3321 -1.3014 -1.3014 -1.0496 -1.0496 -0.9850 -0.9850 4.7109 4.7109 4.7886 4.7886 4.8586 4.8586 5.0069 5.0069 k = 0.3846-0.0000-0.0000 ( 5818 PWs) bands (ev): -17.0387 -17.0387 -16.9768 -16.9768 -15.3343 -15.3343 -15.3296 -15.3296 -7.3920 -7.3920 -7.3060 -7.3060 -3.9287 -3.9287 -3.7843 -3.7843 -3.7772 -3.7772 -3.3505 -3.3505 -2.5716 -2.5716 -2.5479 -2.5479 -1.3414 -1.3414 -1.3142 -1.3142 -1.0464 -1.0464 -0.9873 -0.9873 4.7039 4.7039 4.7812 4.7812 4.8574 4.8574 4.9972 4.9972 k = 0.3974-0.0000-0.0000 ( 5806 PWs) bands (ev): -17.0346 -17.0346 -16.9794 -16.9794 -15.3330 -15.3330 -15.3287 -15.3287 -7.3860 -7.3860 -7.3090 -7.3090 -3.9310 -3.9310 -3.8014 -3.8014 -3.7608 -3.7608 -3.3738 -3.3738 -2.5692 -2.5692 -2.5476 -2.5476 -1.3500 -1.3500 -1.3261 -1.3261 -1.0428 -1.0428 -0.9895 -0.9895 4.6971 4.6971 4.7675 4.7675 4.8637 4.8637 4.9887 4.9887 k = 0.4103-0.0000-0.0000 ( 5806 PWs) bands (ev): -17.0306 -17.0306 -16.9821 -16.9821 -15.3317 -15.3317 -15.3280 -15.3280 -7.3800 -7.3800 -7.3123 -7.3123 -3.9330 -3.9330 -3.8207 -3.8207 -3.7392 -3.7392 -3.3975 -3.3975 -2.5668 -2.5668 -2.5476 -2.5476 -1.3576 -1.3576 -1.3370 -1.3370 -1.0390 -1.0390 -0.9917 -0.9917 4.6907 4.6907 4.7519 4.7519 4.8728 4.8728 4.9812 4.9812 k = 0.4231-0.0000-0.0000 ( 5802 PWs) bands (ev): -17.0266 -17.0266 -16.9849 -16.9849 -15.3306 -15.3306 -15.3274 -15.3274 -7.3741 -7.3741 -7.3158 -7.3158 -3.9343 -3.9343 -3.8388 -3.8388 -3.7165 -3.7165 -3.4215 -3.4215 -2.5644 -2.5644 -2.5477 -2.5477 -1.3643 -1.3643 -1.3467 -1.3467 -1.0350 -1.0350 -0.9941 -0.9941 4.6851 4.6851 4.7366 4.7366 4.8828 4.8828 4.9743 4.9743 k = 0.4359-0.0000-0.0000 ( 5786 PWs) bands (ev): -17.0227 -17.0227 -16.9878 -16.9878 -15.3296 -15.3296 -15.3269 -15.3269 -7.3683 -7.3683 -7.3195 -7.3195 -3.9346 -3.9346 -3.8554 -3.8554 -3.6930 -3.6930 -3.4458 -3.4458 -2.5622 -2.5622 -2.5481 -2.5481 -1.3699 -1.3699 -1.3554 -1.3554 -1.0310 -1.0310 -0.9966 -0.9966 4.6804 4.6804 4.7226 4.7226 4.8928 4.8928 4.9678 4.9678 k = 0.4487-0.0000-0.0000 ( 5786 PWs) bands (ev): -17.0188 -17.0188 -16.9908 -16.9908 -15.3287 -15.3287 -15.3265 -15.3265 -7.3626 -7.3626 -7.3234 -7.3234 -3.9336 -3.9336 -3.8705 -3.8705 -3.6689 -3.6689 -3.4704 -3.4704 -2.5601 -2.5601 -2.5487 -2.5487 -1.3744 -1.3744 -1.3628 -1.3628 -1.0269 -1.0269 -0.9993 -0.9993 4.6770 4.6770 4.7102 4.7102 4.9023 4.9023 4.9615 4.9615 k = 0.4615-0.0000-0.0000 ( 5794 PWs) bands (ev): -17.0150 -17.0150 -16.9940 -16.9940 -15.3280 -15.3280 -15.3263 -15.3263 -7.3571 -7.3571 -7.3276 -7.3276 -3.9312 -3.9312 -3.8840 -3.8840 -3.6445 -3.6445 -3.4951 -3.4951 -2.5581 -2.5581 -2.5495 -2.5495 -1.3775 -1.3775 -1.3689 -1.3689 -1.0229 -1.0229 -1.0021 -1.0021 4.6750 4.6750 4.6995 4.6995 4.9114 4.9114 4.9553 4.9553 k = 0.4744-0.0000-0.0000 ( 5800 PWs) bands (ev): -17.0113 -17.0113 -16.9973 -16.9973 -15.3274 -15.3274 -15.3263 -15.3263 -7.3517 -7.3517 -7.3320 -7.3320 -3.9273 -3.9273 -3.8959 -3.8959 -3.6198 -3.6198 -3.5200 -3.5200 -2.5563 -2.5563 -2.5505 -2.5505 -1.3794 -1.3794 -1.3737 -1.3737 -1.0191 -1.0191 -1.0051 -1.0051 4.6745 4.6745 4.6907 4.6907 4.9199 4.9199 4.9489 4.9489 k = 0.4872-0.0000-0.0000 ( 5800 PWs) bands (ev): -17.0077 -17.0077 -17.0006 -17.0006 -15.3269 -15.3269 -15.3263 -15.3263 -7.3465 -7.3465 -7.3366 -7.3366 -3.9219 -3.9219 -3.9062 -3.9062 -3.5949 -3.5949 -3.5450 -3.5450 -2.5546 -2.5546 -2.5516 -2.5516 -1.3800 -1.3800 -1.3771 -1.3771 -1.0153 -1.0153 -1.0083 -1.0083 4.6758 4.6758 4.6838 4.6838 4.9279 4.9279 4.9423 4.9423 k = 0.5000-0.0000-0.0000 ( 5794 PWs) bands (ev): -17.0041 -17.0041 -17.0041 -17.0041 -15.3265 -15.3265 -15.3265 -15.3265 -7.3415 -7.3415 -7.3415 -7.3415 -3.9148 -3.9148 -3.9148 -3.9148 -3.5700 -3.5700 -3.5700 -3.5700 -2.5530 -2.5530 -2.5530 -2.5530 -1.3793 -1.3793 -1.3793 -1.3793 -1.0117 -1.0117 -1.0117 -1.0117 4.6789 4.6789 4.6789 4.6789 4.9353 4.9353 4.9354 4.9354 k = 0.5000-0.0000-0.0000 ( 5794 PWs) bands (ev): -17.0041 -17.0041 -17.0041 -17.0041 -15.3265 -15.3265 -15.3265 -15.3265 -7.3415 -7.3415 -7.3415 -7.3415 -3.9148 -3.9148 -3.9148 -3.9148 -3.5700 -3.5700 -3.5700 -3.5700 -2.5530 -2.5530 -2.5530 -2.5530 -1.3793 -1.3793 -1.3793 -1.3793 -1.0117 -1.0117 -1.0117 -1.0117 4.6789 4.6789 4.6789 4.6789 4.9353 4.9353 4.9354 4.9354 k = 0.5000 0.0127-0.0000 ( 5796 PWs) bands (ev): -17.0039 -17.0039 -17.0039 -17.0039 -15.3269 -15.3269 -15.3269 -15.3269 -7.3401 -7.3401 -7.3401 -7.3401 -3.9144 -3.9144 -3.9144 -3.9144 -3.5696 -3.5696 -3.5696 -3.5696 -2.5557 -2.5557 -2.5557 -2.5557 -1.3805 -1.3805 -1.3805 -1.3805 -1.0129 -1.0129 -1.0129 -1.0129 4.6811 4.6811 4.6811 4.6811 4.9389 4.9389 4.9390 4.9390 k = 0.5000 0.0254-0.0000 ( 5800 PWs) bands (ev): -17.0034 -17.0034 -17.0034 -17.0034 -15.3280 -15.3280 -15.3280 -15.3280 -7.3360 -7.3360 -7.3360 -7.3360 -3.9132 -3.9132 -3.9132 -3.9132 -3.5684 -3.5684 -3.5684 -3.5684 -2.5636 -2.5636 -2.5636 -2.5636 -1.3841 -1.3841 -1.3841 -1.3841 -1.0163 -1.0163 -1.0163 -1.0163 4.6876 4.6876 4.6876 4.6876 4.9498 4.9498 4.9499 4.9499 k = 0.5000 0.0381-0.0000 ( 5800 PWs) bands (ev): -17.0024 -17.0024 -17.0024 -17.0024 -15.3299 -15.3299 -15.3299 -15.3299 -7.3292 -7.3292 -7.3292 -7.3292 -3.9113 -3.9113 -3.9113 -3.9113 -3.5664 -3.5664 -3.5664 -3.5664 -2.5767 -2.5767 -2.5767 -2.5767 -1.3900 -1.3900 -1.3900 -1.3900 -1.0219 -1.0219 -1.0219 -1.0219 4.6985 4.6985 4.6985 4.6985 4.9677 4.9677 4.9678 4.9678 k = 0.5000 0.0507-0.0000 ( 5804 PWs) bands (ev): -17.0012 -17.0012 -17.0012 -17.0012 -15.3324 -15.3324 -15.3324 -15.3324 -7.3198 -7.3198 -7.3198 -7.3198 -3.9086 -3.9086 -3.9086 -3.9086 -3.5637 -3.5637 -3.5637 -3.5637 -2.5948 -2.5948 -2.5948 -2.5948 -1.3983 -1.3983 -1.3983 -1.3983 -1.0297 -1.0297 -1.0297 -1.0297 4.7138 4.7138 4.7138 4.7138 4.9923 4.9923 4.9924 4.9924 k = 0.5000 0.0634-0.0000 ( 5800 PWs) bands (ev): -16.9996 -16.9996 -16.9996 -16.9996 -15.3357 -15.3357 -15.3357 -15.3357 -7.3078 -7.3078 -7.3078 -7.3078 -3.9051 -3.9051 -3.9051 -3.9051 -3.5603 -3.5603 -3.5602 -3.5602 -2.6177 -2.6177 -2.6177 -2.6177 -1.4087 -1.4087 -1.4087 -1.4087 -1.0396 -1.0396 -1.0396 -1.0396 4.7336 4.7336 4.7336 4.7336 5.0231 5.0231 5.0232 5.0232 k = 0.5000 0.0761-0.0000 ( 5800 PWs) bands (ev): -16.9976 -16.9976 -16.9976 -16.9976 -15.3395 -15.3395 -15.3395 -15.3395 -7.2933 -7.2933 -7.2933 -7.2933 -3.9010 -3.9010 -3.9010 -3.9010 -3.5561 -3.5561 -3.5561 -3.5561 -2.6450 -2.6450 -2.6450 -2.6450 -1.4212 -1.4212 -1.4212 -1.4212 -1.0513 -1.0513 -1.0513 -1.0513 4.7577 4.7577 4.7577 4.7577 5.0597 5.0597 5.0597 5.0597 k = 0.5000 0.0888-0.0000 ( 5788 PWs) bands (ev): -16.9954 -16.9954 -16.9954 -16.9954 -15.3440 -15.3440 -15.3440 -15.3440 -7.2765 -7.2765 -7.2765 -7.2765 -3.8963 -3.8963 -3.8962 -3.8962 -3.5513 -3.5513 -3.5513 -3.5513 -2.6764 -2.6764 -2.6763 -2.6763 -1.4356 -1.4356 -1.4356 -1.4356 -1.0649 -1.0649 -1.0649 -1.0649 4.7861 4.7861 4.7861 4.7861 5.1014 5.1014 5.1015 5.1015 k = 0.5000 0.1015-0.0000 ( 5796 PWs) bands (ev): -16.9928 -16.9928 -16.9928 -16.9928 -15.3490 -15.3490 -15.3490 -15.3490 -7.2575 -7.2575 -7.2575 -7.2575 -3.8910 -3.8910 -3.8909 -3.8909 -3.5458 -3.5458 -3.5458 -3.5458 -2.7114 -2.7114 -2.7114 -2.7114 -1.4517 -1.4517 -1.4517 -1.4517 -1.0800 -1.0800 -1.0800 -1.0800 4.8186 4.8186 4.8186 4.8186 5.1477 5.1477 5.1477 5.1477 k = 0.5000 0.1142-0.0000 ( 5786 PWs) bands (ev): -16.9901 -16.9901 -16.9901 -16.9901 -15.3545 -15.3545 -15.3545 -15.3545 -7.2365 -7.2365 -7.2365 -7.2365 -3.8851 -3.8851 -3.8851 -3.8851 -3.5399 -3.5399 -3.5399 -3.5399 -2.7497 -2.7497 -2.7497 -2.7497 -1.4693 -1.4693 -1.4693 -1.4693 -1.0965 -1.0965 -1.0965 -1.0965 4.8550 4.8550 4.8551 4.8551 5.1979 5.1979 5.1980 5.1980 k = 0.5000 0.1268-0.0000 ( 5788 PWs) bands (ev): -16.9871 -16.9871 -16.9871 -16.9871 -15.3604 -15.3604 -15.3604 -15.3604 -7.2136 -7.2136 -7.2136 -7.2136 -3.8789 -3.8789 -3.8789 -3.8789 -3.5334 -3.5334 -3.5334 -3.5334 -2.7907 -2.7907 -2.7907 -2.7907 -1.4882 -1.4882 -1.4882 -1.4882 -1.1142 -1.1142 -1.1142 -1.1142 4.8950 4.8950 4.8950 4.8950 5.2514 5.2514 5.2515 5.2515 k = 0.5000 0.1395-0.0000 ( 5784 PWs) bands (ev): -16.9839 -16.9839 -16.9839 -16.9839 -15.3666 -15.3666 -15.3666 -15.3666 -7.1892 -7.1892 -7.1892 -7.1892 -3.8724 -3.8724 -3.8724 -3.8724 -3.5265 -3.5265 -3.5265 -3.5265 -2.8339 -2.8339 -2.8339 -2.8339 -1.5082 -1.5082 -1.5082 -1.5082 -1.1329 -1.1329 -1.1329 -1.1329 4.9382 4.9382 4.9382 4.9382 5.3075 5.3075 5.3076 5.3076 k = 0.5000 0.1522-0.0000 ( 5796 PWs) bands (ev): -16.9806 -16.9806 -16.9806 -16.9806 -15.3731 -15.3731 -15.3731 -15.3731 -7.1634 -7.1634 -7.1634 -7.1634 -3.8657 -3.8657 -3.8656 -3.8656 -3.5192 -3.5192 -3.5192 -3.5192 -2.8788 -2.8788 -2.8788 -2.8788 -1.5290 -1.5290 -1.5290 -1.5290 -1.1523 -1.1523 -1.1523 -1.1523 4.9842 4.9842 4.9842 4.9842 5.3655 5.3655 5.3655 5.3655 k = 0.5000 0.1649-0.0000 ( 5796 PWs) bands (ev): -16.9771 -16.9771 -16.9771 -16.9771 -15.3798 -15.3798 -15.3798 -15.3798 -7.1365 -7.1365 -7.1365 -7.1365 -3.8588 -3.8588 -3.8588 -3.8588 -3.5117 -3.5117 -3.5117 -3.5117 -2.9248 -2.9248 -2.9248 -2.9248 -1.5504 -1.5504 -1.5504 -1.5504 -1.1722 -1.1722 -1.1722 -1.1722 5.0324 5.0324 5.0325 5.0325 5.4246 5.4246 5.4246 5.4246 k = 0.5000 0.1776-0.0000 ( 5788 PWs) bands (ev): -16.9736 -16.9736 -16.9736 -16.9736 -15.3866 -15.3866 -15.3866 -15.3866 -7.1088 -7.1088 -7.1088 -7.1088 -3.8520 -3.8520 -3.8520 -3.8520 -3.5040 -3.5040 -3.5040 -3.5040 -2.9712 -2.9712 -2.9712 -2.9712 -1.5721 -1.5721 -1.5721 -1.5721 -1.1924 -1.1924 -1.1924 -1.1924 5.0825 5.0825 5.0825 5.0825 5.4841 5.4841 5.4841 5.4841 k = 0.5000 0.1903-0.0000 ( 5788 PWs) bands (ev): -16.9701 -16.9701 -16.9701 -16.9701 -15.3934 -15.3934 -15.3934 -15.3934 -7.0806 -7.0806 -7.0806 -7.0806 -3.8454 -3.8454 -3.8454 -3.8454 -3.4962 -3.4962 -3.4962 -3.4962 -3.0176 -3.0176 -3.0175 -3.0175 -1.5939 -1.5939 -1.5939 -1.5939 -1.2125 -1.2125 -1.2125 -1.2125 5.1337 5.1337 5.1337 5.1337 5.5432 5.5432 5.5433 5.5433 k = 0.5000 0.2030-0.0000 ( 5786 PWs) bands (ev): -16.9666 -16.9666 -16.9666 -16.9666 -15.4002 -15.4002 -15.4002 -15.4002 -7.0522 -7.0522 -7.0522 -7.0522 -3.8391 -3.8391 -3.8390 -3.8390 -3.4885 -3.4885 -3.4885 -3.4885 -3.0631 -3.0631 -3.0631 -3.0631 -1.6154 -1.6154 -1.6154 -1.6154 -1.2324 -1.2324 -1.2324 -1.2324 5.1854 5.1854 5.1855 5.1855 5.6013 5.6013 5.6013 5.6013 k = 0.5000 0.2156-0.0000 ( 5786 PWs) bands (ev): -16.9631 -16.9631 -16.9631 -16.9631 -15.4068 -15.4068 -15.4068 -15.4068 -7.0241 -7.0241 -7.0241 -7.0241 -3.8332 -3.8332 -3.8332 -3.8332 -3.4809 -3.4809 -3.4809 -3.4809 -3.1074 -3.1074 -3.1073 -3.1073 -1.6364 -1.6364 -1.6364 -1.6364 -1.2518 -1.2518 -1.2518 -1.2518 5.2370 5.2370 5.2371 5.2371 5.6576 5.6576 5.6577 5.6577 k = 0.5000 0.2283-0.0000 ( 5778 PWs) bands (ev): -16.9598 -16.9598 -16.9598 -16.9598 -15.4131 -15.4131 -15.4131 -15.4131 -6.9965 -6.9965 -6.9965 -6.9965 -3.8279 -3.8279 -3.8279 -3.8279 -3.4735 -3.4735 -3.4735 -3.4735 -3.1496 -3.1496 -3.1495 -3.1495 -1.6567 -1.6567 -1.6567 -1.6567 -1.2704 -1.2704 -1.2704 -1.2704 5.2878 5.2878 5.2878 5.2878 5.7117 5.7117 5.7117 5.7117 k = 0.5000 0.2410-0.0000 ( 5786 PWs) bands (ev): -16.9566 -16.9566 -16.9566 -16.9566 -15.4192 -15.4192 -15.4192 -15.4192 -6.9699 -6.9699 -6.9699 -6.9699 -3.8233 -3.8233 -3.8233 -3.8233 -3.4666 -3.4666 -3.4666 -3.4666 -3.1892 -3.1892 -3.1892 -3.1892 -1.6759 -1.6759 -1.6759 -1.6759 -1.2881 -1.2881 -1.2881 -1.2881 5.3369 5.3369 5.3369 5.3369 5.7631 5.7631 5.7631 5.7631 k = 0.5000 0.2537-0.0000 ( 5786 PWs) bands (ev): -16.9536 -16.9536 -16.9536 -16.9536 -15.4248 -15.4248 -15.4248 -15.4248 -6.9447 -6.9447 -6.9447 -6.9447 -3.8195 -3.8195 -3.8195 -3.8195 -3.4601 -3.4601 -3.4601 -3.4601 -3.2257 -3.2257 -3.2257 -3.2257 -1.6939 -1.6939 -1.6939 -1.6939 -1.3046 -1.3046 -1.3046 -1.3046 5.3836 5.3836 5.3837 5.3837 5.8113 5.8113 5.8113 5.8113 k = 0.5000 0.2664-0.0000 ( 5790 PWs) bands (ev): -16.9508 -16.9508 -16.9508 -16.9508 -15.4300 -15.4300 -15.4300 -15.4300 -6.9212 -6.9212 -6.9212 -6.9212 -3.8166 -3.8166 -3.8166 -3.8166 -3.4543 -3.4543 -3.4543 -3.4543 -3.2585 -3.2585 -3.2585 -3.2585 -1.7104 -1.7104 -1.7104 -1.7104 -1.3197 -1.3197 -1.3197 -1.3197 5.4272 5.4272 5.4273 5.4273 5.8557 5.8557 5.8557 5.8557 k = 0.5000 0.2791-0.0000 ( 5784 PWs) bands (ev): -16.9484 -16.9484 -16.9484 -16.9484 -15.4346 -15.4346 -15.4346 -15.4346 -6.8999 -6.8999 -6.8999 -6.8999 -3.8146 -3.8146 -3.8145 -3.8145 -3.4493 -3.4493 -3.4493 -3.4493 -3.2872 -3.2872 -3.2872 -3.2872 -1.7252 -1.7252 -1.7252 -1.7252 -1.3332 -1.3332 -1.3332 -1.3332 5.4669 5.4669 5.4669 5.4669 5.8959 5.8959 5.8959 5.8959 k = 0.5000 0.2917-0.0000 ( 5774 PWs) bands (ev): -16.9462 -16.9462 -16.9462 -16.9462 -15.4386 -15.4386 -15.4386 -15.4386 -6.8812 -6.8812 -6.8812 -6.8812 -3.8133 -3.8133 -3.8132 -3.8132 -3.4452 -3.4452 -3.4452 -3.4452 -3.3115 -3.3115 -3.3114 -3.3114 -1.7380 -1.7380 -1.7380 -1.7380 -1.3449 -1.3449 -1.3449 -1.3449 5.5019 5.5019 5.5019 5.5019 5.9312 5.9312 5.9312 5.9312 k = 0.5000 0.3044-0.0000 ( 5772 PWs) bands (ev): -16.9444 -16.9444 -16.9444 -16.9444 -15.4420 -15.4420 -15.4420 -15.4420 -6.8653 -6.8653 -6.8653 -6.8653 -3.8127 -3.8127 -3.8126 -3.8126 -3.4421 -3.4421 -3.4421 -3.4421 -3.3310 -3.3310 -3.3310 -3.3310 -1.7488 -1.7488 -1.7488 -1.7488 -1.3548 -1.3548 -1.3548 -1.3548 5.5316 5.5316 5.5316 5.5316 5.9611 5.9611 5.9611 5.9611 k = 0.5000 0.3171-0.0000 ( 5772 PWs) bands (ev): -16.9430 -16.9430 -16.9430 -16.9430 -15.4447 -15.4447 -15.4447 -15.4447 -6.8526 -6.8526 -6.8526 -6.8526 -3.8125 -3.8125 -3.8125 -3.8125 -3.4400 -3.4400 -3.4400 -3.4400 -3.3459 -3.3459 -3.3458 -3.3458 -1.7573 -1.7573 -1.7573 -1.7573 -1.3625 -1.3625 -1.3625 -1.3625 5.5553 5.5553 5.5553 5.5553 5.9849 5.9849 5.9849 5.9849 k = 0.5000 0.3298-0.0000 ( 5776 PWs) bands (ev): -16.9419 -16.9419 -16.9419 -16.9419 -15.4466 -15.4466 -15.4466 -15.4466 -6.8433 -6.8433 -6.8433 -6.8433 -3.8126 -3.8126 -3.8126 -3.8126 -3.4388 -3.4388 -3.4388 -3.4388 -3.3561 -3.3561 -3.3560 -3.3560 -1.7635 -1.7635 -1.7635 -1.7635 -1.3682 -1.3682 -1.3682 -1.3682 5.5727 5.5727 5.5727 5.5727 6.0023 6.0023 6.0023 6.0023 k = 0.5000 0.3425-0.0000 ( 5776 PWs) bands (ev): -16.9413 -16.9413 -16.9413 -16.9413 -15.4478 -15.4478 -15.4478 -15.4478 -6.8377 -6.8377 -6.8377 -6.8377 -3.8128 -3.8128 -3.8127 -3.8127 -3.4382 -3.4382 -3.4382 -3.4382 -3.3620 -3.3620 -3.3619 -3.3619 -1.7673 -1.7673 -1.7673 -1.7673 -1.3716 -1.3716 -1.3716 -1.3716 5.5832 5.5832 5.5832 5.5832 6.0129 6.0129 6.0129 6.0129 k = 0.5000 0.3552-0.0000 ( 5780 PWs) bands (ev): -16.9411 -16.9411 -16.9411 -16.9411 -15.4482 -15.4482 -15.4482 -15.4482 -6.8358 -6.8358 -6.8358 -6.8358 -3.8128 -3.8128 -3.8128 -3.8128 -3.4381 -3.4381 -3.4381 -3.4381 -3.3639 -3.3639 -3.3639 -3.3639 -1.7685 -1.7685 -1.7685 -1.7685 -1.3727 -1.3727 -1.3727 -1.3727 5.5867 5.5867 5.5868 5.5868 6.0165 6.0165 6.0165 6.0165 k = 0.5000 0.3552-0.0000 ( 5780 PWs) bands (ev): -16.9411 -16.9411 -16.9411 -16.9411 -15.4482 -15.4482 -15.4482 -15.4482 -6.8358 -6.8358 -6.8358 -6.8358 -3.8128 -3.8128 -3.8128 -3.8128 -3.4381 -3.4381 -3.4381 -3.4381 -3.3639 -3.3639 -3.3639 -3.3639 -1.7685 -1.7685 -1.7685 -1.7685 -1.3727 -1.3727 -1.3727 -1.3727 5.5867 5.5867 5.5868 5.5868 6.0165 6.0165 6.0165 6.0165 k = 0.4872 0.3552-0.0000 ( 5776 PWs) bands (ev): -16.9441 -16.9441 -16.9382 -16.9382 -15.4518 -15.4518 -15.4447 -15.4447 -6.8404 -6.8404 -6.8314 -6.8314 -3.8148 -3.8148 -3.8095 -3.8095 -3.4536 -3.4536 -3.4237 -3.4237 -3.3668 -3.3668 -3.3601 -3.3601 -1.7764 -1.7764 -1.7589 -1.7589 -1.3972 -1.3972 -1.3479 -1.3479 5.5800 5.5800 5.5944 5.5944 6.0094 6.0094 6.0230 6.0230 k = 0.4744 0.3552-0.0000 ( 5780 PWs) bands (ev): -16.9471 -16.9471 -16.9353 -16.9353 -15.4555 -15.4555 -15.4414 -15.4414 -6.8451 -6.8451 -6.8273 -6.8273 -3.8154 -3.8154 -3.8048 -3.8048 -3.4700 -3.4700 -3.4113 -3.4113 -3.3688 -3.3688 -3.3549 -3.3549 -1.7827 -1.7827 -1.7476 -1.7476 -1.4212 -1.4212 -1.3229 -1.3229 5.5739 5.5739 5.6028 5.6028 6.0018 6.0018 6.0289 6.0289 k = 0.4615 0.3552-0.0000 ( 5784 PWs) bands (ev): -16.9503 -16.9503 -16.9326 -16.9326 -15.4594 -15.4594 -15.4383 -15.4383 -6.8500 -6.8500 -6.8233 -6.8233 -3.8147 -3.8147 -3.7988 -3.7988 -3.4868 -3.4868 -3.4016 -3.4016 -3.3699 -3.3699 -3.3480 -3.3480 -1.7873 -1.7873 -1.7346 -1.7346 -1.4447 -1.4447 -1.2978 -1.2978 5.5687 5.5687 5.6120 5.6120 5.9939 5.9939 6.0340 6.0340 k = 0.4487 0.3552-0.0000 ( 5780 PWs) bands (ev): -16.9535 -16.9535 -16.9300 -16.9300 -15.4634 -15.4634 -15.4353 -15.4353 -6.8551 -6.8551 -6.8195 -6.8195 -3.8126 -3.8126 -3.7915 -3.7915 -3.5039 -3.5039 -3.3956 -3.3956 -3.3696 -3.3696 -3.3390 -3.3390 -1.7904 -1.7904 -1.7199 -1.7199 -1.4676 -1.4676 -1.2726 -1.2726 5.5641 5.5641 5.6220 5.6220 5.9856 5.9856 6.0382 6.0382 k = 0.4359 0.3552-0.0000 ( 5782 PWs) bands (ev): -16.9568 -16.9568 -16.9274 -16.9274 -15.4675 -15.4675 -15.4326 -15.4326 -6.8602 -6.8602 -6.8159 -6.8159 -3.8093 -3.8093 -3.7830 -3.7830 -3.5213 -3.5213 -3.3930 -3.3930 -3.3681 -3.3681 -3.3281 -3.3281 -1.7921 -1.7921 -1.7036 -1.7036 -1.4897 -1.4897 -1.2473 -1.2473 5.5602 5.5602 5.6328 5.6328 5.9771 5.9771 6.0414 6.0414 k = 0.4231 0.3552-0.0000 ( 5778 PWs) bands (ev): -16.9601 -16.9601 -16.9250 -16.9250 -15.4717 -15.4717 -15.4299 -15.4299 -6.8655 -6.8655 -6.8126 -6.8126 -3.8048 -3.8048 -3.7733 -3.7733 -3.5386 -3.5386 -3.3928 -3.3928 -3.3657 -3.3657 -3.3159 -3.3159 -1.7925 -1.7925 -1.6857 -1.6857 -1.5108 -1.5108 -1.2222 -1.2222 5.5568 5.5568 5.6443 5.6443 5.9684 5.9684 6.0437 6.0437 k = 0.4103 0.3552-0.0000 ( 5786 PWs) bands (ev): -16.9635 -16.9635 -16.9227 -16.9227 -15.4761 -15.4761 -15.4275 -15.4275 -6.8709 -6.8709 -6.8094 -6.8094 -3.7991 -3.7991 -3.7625 -3.7625 -3.5559 -3.5559 -3.3938 -3.3938 -3.3631 -3.3631 -3.3030 -3.3030 -1.7917 -1.7917 -1.6662 -1.6662 -1.5307 -1.5307 -1.1971 -1.1971 5.5540 5.5540 5.6564 5.6564 5.9596 5.9596 6.0449 6.0449 k = 0.3974 0.3552-0.0000 ( 5786 PWs) bands (ev): -16.9669 -16.9669 -16.9204 -16.9204 -15.4805 -15.4805 -15.4252 -15.4252 -6.8764 -6.8764 -6.8065 -6.8065 -3.7924 -3.7924 -3.7507 -3.7507 -3.5730 -3.5730 -3.3955 -3.3955 -3.3604 -3.3604 -3.2899 -3.2899 -1.7901 -1.7901 -1.6452 -1.6452 -1.5491 -1.5491 -1.1723 -1.1723 5.5516 5.5516 5.6691 5.6691 5.9507 5.9507 6.0455 6.0455 k = 0.3846 0.3552-0.0000 ( 5774 PWs) bands (ev): -16.9704 -16.9704 -16.9183 -16.9183 -15.4850 -15.4850 -15.4231 -15.4231 -6.8820 -6.8820 -6.8038 -6.8038 -3.7849 -3.7849 -3.7380 -3.7380 -3.5898 -3.5898 -3.3975 -3.3975 -3.3575 -3.3575 -3.2769 -3.2769 -1.7881 -1.7881 -1.6229 -1.6229 -1.5657 -1.5657 -1.1477 -1.1477 5.5495 5.5495 5.6823 5.6823 5.9417 5.9417 6.0456 6.0456 k = 0.3718 0.3552-0.0000 ( 5782 PWs) bands (ev): -16.9738 -16.9738 -16.9163 -16.9163 -15.4895 -15.4895 -15.4211 -15.4211 -6.8876 -6.8876 -6.8013 -6.8013 -3.7766 -3.7766 -3.7246 -3.7246 -3.6061 -3.6061 -3.3997 -3.3997 -3.3546 -3.3546 -3.2642 -3.2642 -1.7860 -1.7860 -1.5993 -1.5993 -1.5799 -1.5799 -1.1233 -1.1233 5.5476 5.5476 5.6959 5.6959 5.9327 5.9327 6.0454 6.0454 k = 0.3590 0.3552-0.0000 ( 5786 PWs) bands (ev): -16.9773 -16.9773 -16.9144 -16.9144 -15.4941 -15.4941 -15.4193 -15.4193 -6.8933 -6.8933 -6.7990 -6.7990 -3.7680 -3.7680 -3.7106 -3.7106 -3.6215 -3.6215 -3.4019 -3.4019 -3.3514 -3.3514 -3.2518 -3.2518 -1.7844 -1.7844 -1.5921 -1.5921 -1.5737 -1.5737 -1.0993 -1.0993 5.5458 5.5458 5.7097 5.7097 5.9238 5.9238 6.0452 6.0452 k = 0.3462 0.3552-0.0000 ( 5796 PWs) bands (ev): -16.9808 -16.9808 -16.9126 -16.9126 -15.4987 -15.4987 -15.4177 -15.4177 -6.8990 -6.8990 -6.7970 -6.7970 -3.7595 -3.7595 -3.6962 -3.6962 -3.6356 -3.6356 -3.4042 -3.4042 -3.3479 -3.3479 -3.2398 -3.2398 -1.7840 -1.7840 -1.6001 -1.6001 -1.5477 -1.5477 -1.0757 -1.0757 5.5440 5.5440 5.7236 5.7236 5.9150 5.9150 6.0452 6.0452 k = 0.3333 0.3552-0.0000 ( 5792 PWs) bands (ev): -16.9842 -16.9842 -16.9109 -16.9109 -15.5033 -15.5033 -15.4162 -15.4162 -6.9047 -6.9047 -6.7951 -6.7951 -3.7520 -3.7520 -3.6817 -3.6817 -3.6475 -3.6475 -3.4064 -3.4064 -3.3440 -3.3440 -3.2283 -3.2283 -1.7853 -1.7853 -1.6043 -1.6043 -1.5206 -1.5206 -1.0525 -1.0525 5.5422 5.5422 5.7373 5.7373 5.9065 5.9065 6.0455 6.0455 k = 0.3205 0.3552-0.0000 ( 5796 PWs) bands (ev): -16.9877 -16.9877 -16.9093 -16.9093 -15.5080 -15.5080 -15.4149 -15.4149 -6.9103 -6.9103 -6.7934 -6.7934 -3.7469 -3.7469 -3.6680 -3.6680 -3.6552 -3.6552 -3.4086 -3.4086 -3.3396 -3.3396 -3.2172 -3.2172 -1.7886 -1.7886 -1.6045 -1.6045 -1.4924 -1.4924 -1.0297 -1.0297 5.5401 5.5401 5.7508 5.7508 5.8983 5.8983 6.0463 6.0463 k = 0.3077 0.3552-0.0000 ( 5800 PWs) bands (ev): -16.9911 -16.9911 -16.9079 -16.9079 -15.5126 -15.5126 -15.4137 -15.4137 -6.9160 -6.9160 -6.7919 -6.7919 -3.7458 -3.7458 -3.6623 -3.6623 -3.6499 -3.6499 -3.4108 -3.4108 -3.3346 -3.3346 -3.2066 -3.2066 -1.7940 -1.7940 -1.6006 -1.6006 -1.4635 -1.4635 -1.0074 -1.0074 5.5377 5.5377 5.7635 5.7635 5.8906 5.8906 6.0477 6.0477 k = 0.2949 0.3552-0.0000 ( 5790 PWs) bands (ev): -16.9945 -16.9945 -16.9065 -16.9065 -15.5171 -15.5171 -15.4127 -15.4127 -6.9215 -6.9215 -6.7906 -6.7906 -3.7497 -3.7497 -3.6593 -3.6593 -3.6365 -3.6365 -3.4128 -3.4128 -3.3289 -3.3289 -3.1965 -3.1965 -1.8011 -1.8011 -1.5930 -1.5930 -1.4339 -1.4339 -0.9856 -0.9856 5.5349 5.5349 5.7753 5.7753 5.8837 5.8837 6.0497 6.0497 k = 0.2821 0.3552-0.0000 ( 5794 PWs) bands (ev): -16.9978 -16.9978 -16.9052 -16.9052 -15.5216 -15.5216 -15.4118 -15.4118 -6.9270 -6.9270 -6.7895 -6.7895 -3.7577 -3.7577 -3.6520 -3.6520 -3.6229 -3.6229 -3.4146 -3.4146 -3.3224 -3.3224 -3.1868 -3.1868 -1.8095 -1.8095 -1.5823 -1.5823 -1.4038 -1.4038 -0.9642 -0.9642 5.5317 5.5317 5.7855 5.7855 5.8779 5.8779 6.0523 6.0523 k = 0.2692 0.3552-0.0000 ( 5778 PWs) bands (ev): -17.0010 -17.0010 -16.9040 -16.9040 -15.5261 -15.5261 -15.4110 -15.4110 -6.9324 -6.9324 -6.7885 -6.7885 -3.7681 -3.7681 -3.6417 -3.6417 -3.6099 -3.6099 -3.4163 -3.4163 -3.3151 -3.3151 -3.1775 -3.1775 -1.8187 -1.8187 -1.5691 -1.5691 -1.3734 -1.3734 -0.9434 -0.9434 5.5280 5.5280 5.7937 5.7937 5.8736 5.8736 6.0557 6.0557 k = 0.2564 0.3552-0.0000 ( 5778 PWs) bands (ev): -17.0042 -17.0042 -16.9029 -16.9029 -15.5305 -15.5305 -15.4103 -15.4103 -6.9377 -6.9377 -6.7877 -6.7877 -3.7799 -3.7799 -3.6295 -3.6295 -3.5978 -3.5978 -3.4178 -3.4178 -3.3071 -3.3071 -3.1686 -3.1686 -1.8283 -1.8283 -1.5539 -1.5539 -1.3428 -1.3428 -0.9232 -0.9232 5.5237 5.5237 5.7990 5.7990 5.8713 5.8713 6.0597 6.0597 k = 0.2436 0.3552-0.0000 ( 5784 PWs) bands (ev): -17.0073 -17.0073 -16.9019 -16.9019 -15.5348 -15.5348 -15.4097 -15.4097 -6.9429 -6.9429 -6.7870 -6.7870 -3.7922 -3.7922 -3.6164 -3.6164 -3.5867 -3.5867 -3.4190 -3.4190 -3.2982 -3.2982 -3.1600 -3.1600 -1.8380 -1.8380 -1.5371 -1.5371 -1.3122 -1.3122 -0.9034 -0.9034 5.5188 5.5188 5.8013 5.8013 5.8714 5.8714 6.0644 6.0644 k = 0.2308 0.3552-0.0000 ( 5784 PWs) bands (ev): -17.0104 -17.0104 -16.9009 -16.9009 -15.5389 -15.5389 -15.4092 -15.4092 -6.9479 -6.9479 -6.7864 -6.7864 -3.8045 -3.8045 -3.6029 -3.6029 -3.5767 -3.5767 -3.4199 -3.4199 -3.2887 -3.2887 -3.1515 -3.1515 -1.8476 -1.8476 -1.5192 -1.5192 -1.2818 -1.2818 -0.8842 -0.8842 5.5133 5.5133 5.8008 5.8008 5.8734 5.8734 6.0697 6.0697 k = 0.2179 0.3552-0.0000 ( 5784 PWs) bands (ev): -17.0133 -17.0133 -16.9001 -16.9001 -15.5430 -15.5430 -15.4088 -15.4088 -6.9528 -6.9528 -6.7859 -6.7859 -3.8167 -3.8167 -3.5894 -3.5894 -3.5677 -3.5677 -3.4204 -3.4204 -3.2787 -3.2787 -3.1432 -3.1432 -1.8569 -1.8569 -1.5006 -1.5006 -1.2517 -1.2517 -0.8656 -0.8656 5.5074 5.5074 5.7981 5.7981 5.8767 5.8767 6.0755 6.0755 k = 0.2051 0.3552-0.0000 ( 5792 PWs) bands (ev): -17.0161 -17.0161 -16.8993 -16.8993 -15.5469 -15.5469 -15.4085 -15.4085 -6.9574 -6.9574 -6.7856 -6.7856 -3.8286 -3.8286 -3.5763 -3.5763 -3.5597 -3.5597 -3.4205 -3.4205 -3.2684 -3.2684 -3.1349 -3.1349 -1.8657 -1.8657 -1.4813 -1.4813 -1.2223 -1.2223 -0.8475 -0.8475 5.5009 5.5009 5.7940 5.7940 5.8804 5.8804 6.0818 6.0818 k = 0.1923 0.3552-0.0000 ( 5804 PWs) bands (ev): -17.0188 -17.0188 -16.8986 -16.8986 -15.5506 -15.5506 -15.4082 -15.4082 -6.9619 -6.9619 -6.7853 -6.7853 -3.8400 -3.8400 -3.5642 -3.5642 -3.5523 -3.5523 -3.4201 -3.4201 -3.2581 -3.2581 -3.1264 -3.1264 -1.8741 -1.8741 -1.4619 -1.4619 -1.1937 -1.1937 -0.8300 -0.8300 5.4940 5.4940 5.7892 5.7892 5.8841 5.8841 6.0884 6.0884 k = 0.1795 0.3552-0.0000 ( 5800 PWs) bands (ev): -17.0213 -17.0213 -16.8980 -16.8980 -15.5542 -15.5542 -15.4080 -15.4080 -6.9662 -6.9662 -6.7851 -6.7851 -3.8509 -3.8509 -3.5541 -3.5541 -3.5448 -3.5448 -3.4191 -3.4191 -3.2481 -3.2481 -3.1178 -3.1178 -1.8819 -1.8819 -1.4424 -1.4424 -1.1661 -1.1661 -0.8130 -0.8130 5.4867 5.4867 5.7841 5.7841 5.8874 5.8874 6.0954 6.0954 k = 0.1667 0.3552-0.0000 ( 5802 PWs) bands (ev): -17.0238 -17.0238 -16.8974 -16.8974 -15.5576 -15.5576 -15.4079 -15.4079 -6.9702 -6.9702 -6.7850 -6.7850 -3.8612 -3.8612 -3.5470 -3.5470 -3.5361 -3.5361 -3.4173 -3.4173 -3.2385 -3.2385 -3.1090 -3.1090 -1.8892 -1.8892 -1.4231 -1.4231 -1.1397 -1.1397 -0.7966 -0.7966 5.4791 5.4791 5.7788 5.7788 5.8901 5.8901 6.1024 6.1024 k = 0.1538 0.3552-0.0000 ( 5802 PWs) bands (ev): -17.0261 -17.0261 -16.8969 -16.8969 -15.5607 -15.5607 -15.4078 -15.4078 -6.9740 -6.9740 -6.7850 -6.7850 -3.8709 -3.8709 -3.5421 -3.5421 -3.5271 -3.5271 -3.4148 -3.4148 -3.2297 -3.2297 -3.0999 -3.0999 -1.8958 -1.8958 -1.4042 -1.4042 -1.1147 -1.1147 -0.7809 -0.7809 5.4714 5.4714 5.7736 5.7736 5.8923 5.8923 6.1096 6.1096 k = 0.1410 0.3552-0.0000 ( 5802 PWs) bands (ev): -17.0282 -17.0282 -16.8964 -16.8964 -15.5637 -15.5637 -15.4078 -15.4078 -6.9776 -6.9776 -6.7850 -6.7850 -3.8799 -3.8799 -3.5386 -3.5386 -3.5189 -3.5189 -3.4115 -3.4115 -3.2218 -3.2218 -3.0906 -3.0906 -1.9019 -1.9019 -1.3860 -1.3860 -1.0913 -1.0913 -0.7658 -0.7658 5.4637 5.4637 5.7686 5.7686 5.8940 5.8940 6.1166 6.1166 k = 0.1282 0.3552-0.0000 ( 5806 PWs) bands (ev): -17.0302 -17.0302 -16.8960 -16.8960 -15.5665 -15.5665 -15.4077 -15.4077 -6.9808 -6.9808 -6.7850 -6.7850 -3.8883 -3.8883 -3.5358 -3.5358 -3.5119 -3.5119 -3.4075 -3.4075 -3.2148 -3.2148 -3.0812 -3.0812 -1.9074 -1.9074 -1.3686 -1.3686 -1.0696 -1.0696 -0.7514 -0.7514 5.4560 5.4560 5.7639 5.7639 5.8951 5.8951 6.1235 6.1235 k = 0.1154 0.3552-0.0000 ( 5806 PWs) bands (ev): -17.0320 -17.0320 -16.8957 -16.8957 -15.5690 -15.5690 -15.4077 -15.4077 -6.9838 -6.9838 -6.7850 -6.7850 -3.8959 -3.8959 -3.5336 -3.5336 -3.5061 -3.5061 -3.4029 -3.4029 -3.2087 -3.2087 -3.0719 -3.0719 -1.9123 -1.9123 -1.3522 -1.3522 -1.0497 -1.0497 -0.7379 -0.7379 5.4485 5.4485 5.7595 5.7595 5.8959 5.8959 6.1302 6.1302 k = 0.1026 0.3552-0.0000 ( 5806 PWs) bands (ev): -17.0336 -17.0336 -16.8954 -16.8954 -15.5713 -15.5713 -15.4078 -15.4078 -6.9866 -6.9866 -6.7851 -6.7851 -3.9028 -3.9028 -3.5319 -3.5319 -3.5015 -3.5015 -3.3980 -3.3980 -3.2036 -3.2036 -3.0628 -3.0628 -1.9166 -1.9166 -1.3370 -1.3370 -1.0318 -1.0318 -0.7253 -0.7253 5.4413 5.4413 5.7555 5.7555 5.8963 5.8963 6.1365 6.1365 k = 0.0897 0.3552-0.0000 ( 5806 PWs) bands (ev): -17.0350 -17.0350 -16.8951 -16.8951 -15.5733 -15.5733 -15.4078 -15.4078 -6.9890 -6.9890 -6.7852 -6.7852 -3.9089 -3.9089 -3.5305 -3.5305 -3.4979 -3.4979 -3.3929 -3.3929 -3.1993 -3.1993 -3.0542 -3.0542 -1.9204 -1.9204 -1.3232 -1.3232 -1.0160 -1.0160 -0.7137 -0.7137 5.4345 5.4345 5.7519 5.7519 5.8965 5.8965 6.1423 6.1423 k = 0.0769 0.3552-0.0000 ( 5802 PWs) bands (ev): -17.0363 -17.0363 -16.8949 -16.8949 -15.5751 -15.5751 -15.4079 -15.4079 -6.9911 -6.9911 -6.7853 -6.7853 -3.9142 -3.9142 -3.5295 -3.5295 -3.4952 -3.4952 -3.3879 -3.3879 -3.1959 -3.1959 -3.0463 -3.0463 -1.9236 -1.9236 -1.3109 -1.3109 -1.0022 -1.0022 -0.7033 -0.7033 5.4284 5.4284 5.7487 5.7487 5.8964 5.8964 6.1475 6.1475 k = 0.0641 0.3552-0.0000 ( 5802 PWs) bands (ev): -17.0374 -17.0374 -16.8947 -16.8947 -15.5766 -15.5766 -15.4079 -15.4079 -6.9929 -6.9929 -6.7854 -6.7854 -3.9187 -3.9187 -3.5287 -3.5287 -3.4931 -3.4931 -3.3833 -3.3833 -3.1931 -3.1931 -3.0393 -3.0393 -1.9263 -1.9263 -1.3002 -1.3002 -0.9905 -0.9905 -0.6941 -0.6941 5.4229 5.4229 5.7459 5.7459 5.8963 5.8963 6.1521 6.1521 k = 0.0513 0.3552-0.0000 ( 5810 PWs) bands (ev): -17.0383 -17.0383 -16.8945 -16.8945 -15.5779 -15.5779 -15.4079 -15.4079 -6.9944 -6.9944 -6.7855 -6.7855 -3.9225 -3.9225 -3.5281 -3.5281 -3.4917 -3.4917 -3.3792 -3.3792 -3.1909 -3.1909 -3.0333 -3.0333 -1.9285 -1.9285 -1.2913 -1.2913 -0.9810 -0.9810 -0.6865 -0.6865 5.4183 5.4183 5.7437 5.7437 5.8961 5.8961 6.1560 6.1560 k = 0.0385 0.3552-0.0000 ( 5828 PWs) bands (ev): -17.0390 -17.0390 -16.8944 -16.8944 -15.5789 -15.5789 -15.4080 -15.4080 -6.9955 -6.9955 -6.7855 -6.7855 -3.9254 -3.9254 -3.5277 -3.5277 -3.4906 -3.4906 -3.3759 -3.3759 -3.1893 -3.1893 -3.0285 -3.0285 -1.9302 -1.9302 -1.2843 -1.2843 -0.9736 -0.9736 -0.6803 -0.6803 5.4146 5.4146 5.7419 5.7419 5.8959 5.8959 6.1591 6.1591 k = 0.0256 0.3552-0.0000 ( 5828 PWs) bands (ev): -17.0395 -17.0395 -16.8944 -16.8944 -15.5796 -15.5796 -15.4080 -15.4080 -6.9964 -6.9964 -6.7856 -6.7856 -3.9275 -3.9275 -3.5274 -3.5274 -3.4899 -3.4899 -3.3735 -3.3735 -3.1882 -3.1882 -3.0250 -3.0250 -1.9314 -1.9314 -1.2792 -1.2792 -0.9683 -0.9683 -0.6759 -0.6759 5.4119 5.4119 5.7406 5.7406 5.8957 5.8957 6.1614 6.1614 k = 0.0128 0.3552-0.0000 ( 5828 PWs) bands (ev): -17.0398 -17.0398 -16.8943 -16.8943 -15.5800 -15.5800 -15.4080 -15.4080 -6.9968 -6.9968 -6.7856 -6.7856 -3.9287 -3.9287 -3.5273 -3.5273 -3.4895 -3.4895 -3.3720 -3.3720 -3.1875 -3.1875 -3.0229 -3.0229 -1.9321 -1.9321 -1.2761 -1.2761 -0.9651 -0.9651 -0.6732 -0.6732 5.4102 5.4102 5.7399 5.7399 5.8956 5.8956 6.1627 6.1627 k = 0.0000 0.3552-0.0000 ( 5828 PWs) bands (ev): -17.0399 -17.0399 -16.8943 -16.8943 -15.5801 -15.5801 -15.4080 -15.4080 -6.9970 -6.9970 -6.7856 -6.7856 -3.9291 -3.9291 -3.5272 -3.5272 -3.4894 -3.4894 -3.3715 -3.3715 -3.1873 -3.1873 -3.0222 -3.0222 -1.9324 -1.9324 -1.2751 -1.2751 -0.9641 -0.9641 -0.6723 -0.6723 5.4097 5.4097 5.7396 5.7396 5.8956 5.8956 6.1632 6.1632 k = 0.0000 0.3552-0.0000 ( 5828 PWs) bands (ev): -17.0399 -17.0399 -16.8943 -16.8943 -15.5801 -15.5801 -15.4080 -15.4080 -6.9970 -6.9970 -6.7856 -6.7856 -3.9291 -3.9291 -3.5272 -3.5272 -3.4894 -3.4894 -3.3715 -3.3715 -3.1873 -3.1873 -3.0222 -3.0222 -1.9324 -1.9324 -1.2751 -1.2751 -0.9641 -0.9641 -0.6723 -0.6723 5.4097 5.4097 5.7396 5.7396 5.8956 5.8956 6.1632 6.1632 k = 0.0000 0.3425-0.0000 ( 5824 PWs) bands (ev): -17.0402 -17.0402 -16.8945 -16.8945 -15.5796 -15.5796 -15.4078 -15.4078 -6.9990 -6.9990 -6.7875 -6.7875 -3.9305 -3.9305 -3.5245 -3.5245 -3.4863 -3.4863 -3.3721 -3.3721 -3.1863 -3.1863 -3.0220 -3.0220 -1.9313 -1.9313 -1.2739 -1.2739 -0.9637 -0.9637 -0.6721 -0.6721 5.4056 5.4056 5.7365 5.7365 5.8897 5.8897 6.1608 6.1608 k = 0.0000 0.3298-0.0000 ( 5816 PWs) bands (ev): -17.0410 -17.0410 -16.8950 -16.8950 -15.5779 -15.5779 -15.4070 -15.4070 -7.0049 -7.0049 -6.7929 -6.7929 -3.9345 -3.9345 -3.5165 -3.5165 -3.4769 -3.4769 -3.3738 -3.3738 -3.1834 -3.1834 -3.0217 -3.0217 -1.9280 -1.9280 -1.2704 -1.2704 -0.9626 -0.9626 -0.6717 -0.6717 5.3936 5.3936 5.7272 5.7272 5.8726 5.8726 6.1536 6.1536 k = 0.0000 0.3171-0.0000 ( 5812 PWs) bands (ev): -17.0423 -17.0423 -16.8958 -16.8958 -15.5752 -15.5752 -15.4057 -15.4057 -7.0145 -7.0145 -6.8019 -6.8019 -3.9412 -3.9412 -3.5033 -3.5033 -3.4616 -3.4616 -3.3766 -3.3766 -3.1788 -3.1788 -3.0211 -3.0211 -1.9225 -1.9225 -1.2646 -1.2646 -0.9608 -0.9608 -0.6709 -0.6709 5.3738 5.3738 5.7119 5.7119 5.8452 5.8452 6.1419 6.1419 k = 0.0000 0.3044-0.0000 ( 5812 PWs) bands (ev): -17.0442 -17.0442 -16.8969 -16.8969 -15.5715 -15.5715 -15.4039 -15.4039 -7.0277 -7.0277 -6.8143 -6.8143 -3.9501 -3.9501 -3.4850 -3.4850 -3.4409 -3.4409 -3.3801 -3.3801 -3.1727 -3.1727 -3.0202 -3.0202 -1.9147 -1.9147 -1.2566 -1.2566 -0.9584 -0.9584 -0.6699 -0.6699 5.3467 5.3467 5.6912 5.6912 5.8090 5.8090 6.1260 6.1260 k = 0.0000 0.2917-0.0000 ( 5804 PWs) bands (ev): -17.0466 -17.0466 -16.8984 -16.8984 -15.5668 -15.5668 -15.4017 -15.4017 -7.0442 -7.0442 -6.8298 -6.8298 -3.9611 -3.9611 -3.4621 -3.4621 -3.4161 -3.4161 -3.3832 -3.3832 -3.1656 -3.1656 -3.0190 -3.0190 -1.9047 -1.9047 -1.2464 -1.2464 -0.9555 -0.9555 -0.6687 -0.6687 5.3129 5.3129 5.6655 5.6655 5.7660 5.7660 6.1064 6.1064 k = 0.0000 0.2791-0.0000 ( 5804 PWs) bands (ev): -17.0494 -17.0494 -16.9001 -16.9001 -15.5611 -15.5611 -15.3990 -15.3990 -7.0637 -7.0637 -6.8481 -6.8481 -3.9738 -3.9738 -3.4360 -3.4360 -3.3967 -3.3967 -3.3755 -3.3755 -3.1576 -3.1576 -3.0174 -3.0174 -1.8924 -1.8924 -1.2341 -1.2341 -0.9521 -0.9521 -0.6674 -0.6674 5.2729 5.2729 5.6350 5.6350 5.7180 5.7180 6.0835 6.0835 k = 0.0000 0.2664-0.0000 ( 5804 PWs) bands (ev): -17.0526 -17.0526 -16.9020 -16.9020 -15.5545 -15.5545 -15.3960 -15.3960 -7.0857 -7.0857 -6.8690 -6.8690 -3.9880 -3.9880 -3.4154 -3.4154 -3.3876 -3.3876 -3.3446 -3.3446 -3.1493 -3.1493 -3.0154 -3.0154 -1.8778 -1.8778 -1.2199 -1.2199 -0.9486 -0.9486 -0.6660 -0.6660 5.2277 5.2277 5.5996 5.5996 5.6673 5.6673 6.0578 6.0578 k = 0.0000 0.2537-0.0000 ( 5802 PWs) bands (ev): -17.0561 -17.0561 -16.9042 -16.9042 -15.5472 -15.5472 -15.3927 -15.3927 -7.1100 -7.1100 -6.8920 -6.8920 -4.0032 -4.0032 -3.4151 -3.4151 -3.3584 -3.3584 -3.3067 -3.3067 -3.1408 -3.1408 -3.0129 -3.0129 -1.8609 -1.8609 -1.2038 -1.2038 -0.9451 -0.9451 -0.6646 -0.6646 5.1779 5.1779 5.5583 5.5583 5.6169 5.6169 6.0297 6.0297 k = 0.0000 0.2410-0.0000 ( 5784 PWs) bands (ev): -17.0599 -17.0599 -16.9066 -16.9066 -15.5391 -15.5391 -15.3892 -15.3892 -7.1360 -7.1360 -6.9167 -6.9167 -4.0192 -4.0192 -3.4216 -3.4216 -3.3204 -3.3204 -3.2655 -3.2655 -3.1323 -3.1323 -3.0099 -3.0099 -1.8416 -1.8416 -1.1860 -1.1860 -0.9416 -0.9416 -0.6633 -0.6633 5.1243 5.1243 5.5095 5.5095 5.5700 5.5700 5.9998 5.9998 k = 0.0000 0.2283-0.0000 ( 5791 PWs) bands (ev): -17.0640 -17.0640 -16.9092 -16.9092 -15.5304 -15.5304 -15.3855 -15.3855 -7.1634 -7.1634 -6.9429 -6.9429 -4.0357 -4.0357 -3.4296 -3.4296 -3.2791 -3.2791 -3.2223 -3.2223 -3.1234 -3.1234 -3.0063 -3.0063 -1.8200 -1.8200 -1.1667 -1.1667 -0.9386 -0.9386 -0.6621 -0.6621 5.0679 5.0679 5.4540 5.4540 5.5275 5.5275 5.9684 5.9684 k = 0.0000 0.2156-0.0000 ( 5793 PWs) bands (ev): -17.0683 -17.0683 -16.9119 -16.9119 -15.5211 -15.5211 -15.3817 -15.3817 -7.1918 -7.1918 -6.9701 -6.9701 -4.0525 -4.0525 -3.4384 -3.4384 -3.2364 -3.2364 -3.1787 -3.1787 -3.1126 -3.1126 -3.0022 -3.0022 -1.7961 -1.7961 -1.1460 -1.1460 -0.9362 -0.9362 -0.6612 -0.6612 5.0093 5.0093 5.3943 5.3943 5.4883 5.4883 5.9360 5.9360 k = 0.0000 0.2030-0.0000 ( 5791 PWs) bands (ev): -17.0727 -17.0727 -16.9147 -16.9147 -15.5114 -15.5114 -15.3778 -15.3778 -7.2207 -7.2207 -6.9980 -6.9980 -4.0692 -4.0692 -3.4475 -3.4475 -3.1951 -3.1951 -3.1385 -3.1385 -3.0948 -3.0948 -2.9976 -2.9976 -1.7701 -1.7701 -1.1241 -1.1241 -0.9347 -0.9347 -0.6605 -0.6605 4.9493 4.9493 5.3325 5.3325 5.4514 5.4514 5.9031 5.9031 k = 0.0000 0.1903-0.0000 ( 5789 PWs) bands (ev): -17.0772 -17.0772 -16.9176 -16.9176 -15.5013 -15.5013 -15.3740 -15.3740 -7.2498 -7.2498 -7.0260 -7.0260 -4.0858 -4.0858 -3.4566 -3.4566 -3.1619 -3.1619 -3.1046 -3.1046 -3.0620 -3.0620 -2.9925 -2.9925 -1.7420 -1.7420 -1.1013 -1.1013 -0.9343 -0.9343 -0.6602 -0.6602 4.8887 4.8887 5.2702 5.2702 5.4166 5.4166 5.8701 5.8701 k = 0.0000 0.1776-0.0000 ( 5799 PWs) bands (ev): -17.0816 -17.0816 -16.9205 -16.9205 -15.4909 -15.4909 -15.3703 -15.3703 -7.2786 -7.2786 -7.0540 -7.0540 -4.1019 -4.1019 -3.4658 -3.4658 -3.1434 -3.1434 -3.0669 -3.0669 -3.0194 -3.0194 -2.9863 -2.9863 -1.7119 -1.7119 -1.0776 -1.0776 -0.9352 -0.9352 -0.6604 -0.6604 4.8282 4.8282 5.2082 5.2082 5.3839 5.3839 5.8375 5.8375 k = 0.0000 0.1649-0.0000 ( 5811 PWs) bands (ev): -17.0861 -17.0861 -16.9234 -16.9234 -15.4805 -15.4805 -15.3668 -15.3668 -7.3070 -7.3070 -7.0815 -7.0815 -4.1176 -4.1176 -3.4749 -3.4749 -3.1351 -3.1351 -3.0241 -3.0241 -2.9854 -2.9854 -2.9676 -2.9676 -1.6802 -1.6802 -1.0534 -1.0534 -0.9378 -0.9378 -0.6611 -0.6611 4.7684 4.7684 5.1474 5.1474 5.3538 5.3538 5.8054 5.8054 k = 0.0000 0.1522-0.0000 ( 5817 PWs) bands (ev): -17.0904 -17.0904 -16.9263 -16.9263 -15.4699 -15.4699 -15.3636 -15.3636 -7.3345 -7.3345 -7.1083 -7.1083 -4.1325 -4.1325 -3.4836 -3.4836 -3.1313 -3.1313 -2.9897 -2.9897 -2.9660 -2.9660 -2.9240 -2.9240 -1.6469 -1.6469 -1.0287 -1.0287 -0.9421 -0.9421 -0.6623 -0.6623 4.7100 4.7100 5.0882 5.0882 5.3265 5.3265 5.7734 5.7734 k = 0.0000 0.1395-0.0000 ( 5817 PWs) bands (ev): -17.0946 -17.0946 -16.9290 -16.9290 -15.4594 -15.4594 -15.3608 -15.3608 -7.3608 -7.3608 -7.1340 -7.1340 -4.1466 -4.1466 -3.4920 -3.4920 -3.1296 -3.1296 -2.9794 -2.9794 -2.9249 -2.9249 -2.8793 -2.8793 -1.6122 -1.6122 -1.0038 -1.0038 -0.9485 -0.9485 -0.6642 -0.6642 4.6536 4.6536 5.0314 5.0314 5.3023 5.3023 5.7382 5.7382 k = 0.0000 0.1268-0.0000 ( 5807 PWs) bands (ev): -17.0986 -17.0986 -16.9317 -16.9317 -15.4490 -15.4490 -15.3583 -15.3583 -7.3857 -7.3857 -7.1584 -7.1584 -4.1598 -4.1598 -3.5000 -3.5000 -3.1290 -3.1290 -2.9743 -2.9743 -2.8805 -2.8805 -2.8361 -2.8361 -1.5765 -1.5765 -0.9790 -0.9790 -0.9570 -0.9570 -0.6667 -0.6667 4.5999 4.5999 4.9775 4.9775 5.2814 5.2814 5.6972 5.6972 k = 0.0000 0.1142-0.0000 ( 5811 PWs) bands (ev): -17.1023 -17.1023 -16.9342 -16.9342 -15.4389 -15.4389 -15.3563 -15.3563 -7.4089 -7.4089 -7.1812 -7.1812 -4.1720 -4.1720 -3.5074 -3.5074 -3.1292 -3.1292 -2.9704 -2.9704 -2.8373 -2.8373 -2.7954 -2.7954 -1.5401 -1.5401 -0.9677 -0.9677 -0.9544 -0.9544 -0.6700 -0.6700 4.5492 4.5492 4.9270 4.9270 5.2640 5.2640 5.6545 5.6545 k = 0.0000 0.1015-0.0000 ( 5807 PWs) bands (ev): -17.1057 -17.1057 -16.9365 -16.9365 -15.4291 -15.4291 -15.3549 -15.3549 -7.4303 -7.4303 -7.2021 -7.2021 -4.1831 -4.1831 -3.5142 -3.5142 -3.1298 -3.1298 -2.9671 -2.9671 -2.7965 -2.7965 -2.7576 -2.7576 -1.5032 -1.5032 -0.9806 -0.9806 -0.9303 -0.9303 -0.6742 -0.6742 4.5023 4.5023 4.8803 4.8803 5.2502 5.2502 5.6124 5.6124 k = 0.0000 0.0888-0.0000 ( 5809 PWs) bands (ev): -17.1089 -17.1089 -16.9386 -16.9386 -15.4197 -15.4197 -15.3540 -15.3540 -7.4496 -7.4496 -7.2211 -7.2211 -4.1930 -4.1930 -3.5204 -3.5204 -3.1306 -3.1306 -2.9644 -2.9644 -2.7588 -2.7588 -2.7234 -2.7234 -1.4663 -1.4663 -0.9957 -0.9957 -0.9068 -0.9068 -0.6793 -0.6793 4.4595 4.4595 4.8379 4.8379 5.2402 5.2402 5.5717 5.5717 k = 0.0000 0.0761-0.0000 ( 5813 PWs) bands (ev): -17.1117 -17.1117 -16.9405 -16.9405 -15.4107 -15.4107 -15.3538 -15.3538 -7.4667 -7.4667 -7.2379 -7.2379 -4.2017 -4.2017 -3.5258 -3.5258 -3.1315 -3.1315 -2.9621 -2.9621 -2.7248 -2.7248 -2.6931 -2.6931 -1.4296 -1.4296 -1.0129 -1.0129 -0.8843 -0.8843 -0.6853 -0.6853 4.4215 4.4215 4.8003 4.8003 5.2338 5.2338 5.5331 5.5331 k = 0.0000 0.0634-0.0000 ( 5811 PWs) bands (ev): -17.1141 -17.1141 -16.9421 -16.9421 -15.4023 -15.4023 -15.3542 -15.3542 -7.4813 -7.4813 -7.2524 -7.2524 -4.2092 -4.2092 -3.5305 -3.5305 -3.1325 -3.1325 -2.9602 -2.9602 -2.6948 -2.6948 -2.6671 -2.6671 -1.3938 -1.3938 -1.0318 -1.0318 -0.8628 -0.8628 -0.6922 -0.6922 4.3885 4.3885 4.7678 4.7678 5.2308 5.2308 5.4971 5.4971 k = 0.0000 0.0507-0.0000 ( 5815 PWs) bands (ev): -17.1161 -17.1161 -16.9434 -16.9434 -15.3946 -15.3946 -15.3553 -15.3553 -7.4935 -7.4935 -7.2644 -7.2644 -4.2154 -4.2154 -3.5344 -3.5344 -3.1333 -3.1333 -2.9587 -2.9587 -2.6693 -2.6693 -2.6457 -2.6457 -1.3596 -1.3596 -1.0520 -1.0520 -0.8429 -0.8429 -0.6999 -0.6999 4.3609 4.3609 4.7407 4.7407 5.2310 5.2310 5.4646 5.4646 k = 0.0000 0.0381-0.0000 ( 5791 PWs) bands (ev): -17.1177 -17.1177 -16.9445 -16.9445 -15.3876 -15.3876 -15.3570 -15.3570 -7.5031 -7.5031 -7.2739 -7.2739 -4.2202 -4.2202 -3.5374 -3.5374 -3.1340 -3.1340 -2.9576 -2.9576 -2.6488 -2.6488 -2.6291 -2.6291 -1.3280 -1.3280 -1.0726 -1.0726 -0.8249 -0.8249 -0.7082 -0.7082 4.3392 4.3392 4.7194 4.7194 5.2335 5.2335 5.4366 5.4366 k = 0.0000 0.0254-0.0000 ( 5795 PWs) bands (ev): -17.1188 -17.1188 -16.9453 -16.9453 -15.3816 -15.3816 -15.3593 -15.3593 -7.5100 -7.5100 -7.2807 -7.2807 -4.2236 -4.2236 -3.5396 -3.5396 -3.1346 -3.1346 -2.9568 -2.9568 -2.6336 -2.6336 -2.6174 -2.6174 -1.3009 -1.3009 -1.0917 -1.0917 -0.8097 -0.8097 -0.7164 -0.7164 4.3234 4.3234 4.7040 4.7040 5.2373 5.2373 5.4145 5.4145 k = 0.0000 0.0127-0.0000 ( 5791 PWs) bands (ev): -17.1195 -17.1195 -16.9457 -16.9457 -15.3768 -15.3768 -15.3617 -15.3617 -7.5141 -7.5141 -7.2848 -7.2848 -4.2257 -4.2257 -3.5409 -3.5409 -3.1349 -3.1349 -2.9564 -2.9564 -2.6242 -2.6242 -2.6106 -2.6106 -1.2814 -1.2814 -1.1064 -1.1064 -0.7988 -0.7988 -0.7230 -0.7230 4.3139 4.3139 4.6946 4.6946 5.2408 5.2408 5.3999 5.3999 k = 0.0000 0.0000 0.0000 ( 5793 PWs) bands (ev): -17.1197 -17.1197 -16.9459 -16.9459 -15.3748 -15.3748 -15.3629 -15.3629 -7.5155 -7.5155 -7.2862 -7.2862 -4.2264 -4.2264 -3.5414 -3.5414 -3.1350 -3.1350 -2.9562 -2.9562 -2.6209 -2.6209 -2.6084 -2.6084 -1.2740 -1.2740 -1.1121 -1.1121 -0.7947 -0.7947 -0.7257 -0.7257 4.3108 4.3108 4.6915 4.6915 5.2423 5.2423 5.3947 5.3947 k = 0.0000 0.0000 0.0000 ( 5793 PWs) bands (ev): -17.1197 -17.1197 -16.9459 -16.9459 -15.3748 -15.3748 -15.3629 -15.3629 -7.5155 -7.5155 -7.2862 -7.2862 -4.2264 -4.2264 -3.5414 -3.5414 -3.1350 -3.1350 -2.9562 -2.9562 -2.6209 -2.6209 -2.6084 -2.6084 -1.2740 -1.2740 -1.1121 -1.1121 -0.7947 -0.7947 -0.7257 -0.7257 4.3108 4.3108 4.6915 4.6915 5.2423 5.2423 5.3947 5.3947 k = 0.0000 0.0000 0.0127 ( 5793 PWs) bands (ev): -17.1196 -17.1196 -16.9461 -16.9461 -15.3748 -15.3748 -15.3629 -15.3629 -7.5154 -7.5154 -7.2864 -7.2864 -4.2256 -4.2256 -3.5410 -3.5410 -3.1356 -3.1356 -2.9578 -2.9578 -2.6209 -2.6209 -2.6079 -2.6079 -1.2737 -1.2737 -1.1121 -1.1121 -0.7946 -0.7946 -0.7257 -0.7257 4.3120 4.3120 4.6915 4.6915 5.2416 5.2416 5.3928 5.3928 k = 0.0000 0.0000 0.0253 ( 5787 PWs) bands (ev): -17.1191 -17.1191 -16.9465 -16.9465 -15.3748 -15.3748 -15.3630 -15.3630 -7.5149 -7.5149 -7.2872 -7.2872 -4.2231 -4.2231 -3.5400 -3.5400 -3.1371 -3.1371 -2.9626 -2.9626 -2.6210 -2.6210 -2.6064 -2.6064 -1.2726 -1.2726 -1.1118 -1.1118 -0.7943 -0.7943 -0.7258 -0.7258 4.3157 4.3157 4.6913 4.6913 5.2398 5.2398 5.3873 5.3873 k = 0.0000 0.0000 0.0380 ( 5789 PWs) bands (ev): -17.1184 -17.1184 -16.9473 -16.9473 -15.3747 -15.3747 -15.3630 -15.3630 -7.5142 -7.5142 -7.2884 -7.2884 -4.2189 -4.2189 -3.5383 -3.5383 -3.1398 -3.1398 -2.9704 -2.9704 -2.6209 -2.6209 -2.6041 -2.6041 -1.2709 -1.2709 -1.1115 -1.1115 -0.7939 -0.7939 -0.7259 -0.7259 4.3217 4.3217 4.6911 4.6911 5.2368 5.2368 5.3782 5.3782 k = 0.0000 0.0000 0.0507 ( 5785 PWs) bands (ev): -17.1174 -17.1174 -16.9483 -16.9483 -15.3747 -15.3747 -15.3631 -15.3631 -7.5131 -7.5131 -7.2901 -7.2901 -4.2130 -4.2130 -3.5359 -3.5359 -3.1436 -3.1436 -2.9809 -2.9809 -2.6207 -2.6207 -2.6012 -2.6012 -1.2686 -1.2686 -1.1110 -1.1110 -0.7933 -0.7933 -0.7261 -0.7261 4.3301 4.3301 4.6908 4.6908 5.2325 5.2325 5.3658 5.3658 k = 0.0000 0.0000 0.0634 ( 5777 PWs) bands (ev): -17.1161 -17.1161 -16.9496 -16.9496 -15.3746 -15.3746 -15.3632 -15.3632 -7.5118 -7.5118 -7.2923 -7.2923 -4.2056 -4.2056 -3.5328 -3.5328 -3.1485 -3.1485 -2.9939 -2.9939 -2.6204 -2.6204 -2.5979 -2.5979 -1.2656 -1.2656 -1.1104 -1.1104 -0.7926 -0.7926 -0.7263 -0.7263 4.3408 4.3408 4.6904 4.6904 5.2272 5.2272 5.3504 5.3504 k = 0.0000 0.0000 0.0760 ( 5775 PWs) bands (ev): -17.1145 -17.1145 -16.9512 -16.9512 -15.3745 -15.3745 -15.3633 -15.3633 -7.5101 -7.5101 -7.2949 -7.2949 -4.1965 -4.1965 -3.5291 -3.5291 -3.1548 -3.1548 -3.0091 -3.0091 -2.6198 -2.6198 -2.5944 -2.5944 -1.2620 -1.2620 -1.1097 -1.1097 -0.7917 -0.7917 -0.7265 -0.7265 4.3535 4.3535 4.6899 4.6899 5.2207 5.2207 5.3324 5.3324 k = 0.0000 0.0000 0.0887 ( 5767 PWs) bands (ev): -17.1127 -17.1127 -16.9531 -16.9531 -15.3743 -15.3743 -15.3634 -15.3634 -7.5082 -7.5082 -7.2980 -7.2980 -4.1858 -4.1858 -3.5247 -3.5247 -3.1624 -3.1624 -3.0261 -3.0261 -2.6192 -2.6192 -2.5908 -2.5908 -1.2578 -1.2578 -1.1089 -1.1089 -0.7906 -0.7906 -0.7268 -0.7268 4.3683 4.3683 4.6894 4.6894 5.2132 5.2132 5.3122 5.3122 k = 0.0000 0.0000 0.1014 ( 5763 PWs) bands (ev): -17.1106 -17.1106 -16.9553 -16.9553 -15.3742 -15.3742 -15.3636 -15.3636 -7.5060 -7.5060 -7.3015 -7.3015 -4.1735 -4.1735 -3.5197 -3.5197 -3.1716 -3.1716 -3.0443 -3.0443 -2.6183 -2.6183 -2.5873 -2.5873 -1.2531 -1.2531 -1.1081 -1.1081 -0.7894 -0.7894 -0.7272 -0.7272 4.3848 4.3848 4.6889 4.6889 5.2047 5.2047 5.2902 5.2902 k = 0.0000 0.0000 0.1141 ( 5771 PWs) bands (ev): -17.1082 -17.1082 -16.9577 -16.9577 -15.3740 -15.3740 -15.3637 -15.3637 -7.5035 -7.5035 -7.3054 -7.3054 -4.1597 -4.1597 -3.5140 -3.5140 -3.1826 -3.1826 -3.0634 -3.0634 -2.6173 -2.6173 -2.5840 -2.5840 -1.2479 -1.2479 -1.1073 -1.1073 -0.7881 -0.7881 -0.7276 -0.7276 4.4030 4.4030 4.6885 4.6885 5.1952 5.1952 5.2669 5.2669 k = 0.0000 0.0000 0.1267 ( 5771 PWs) bands (ev): -17.1056 -17.1056 -16.9604 -16.9604 -15.3738 -15.3738 -15.3639 -15.3639 -7.5007 -7.5007 -7.3097 -7.3097 -4.1443 -4.1443 -3.5078 -3.5078 -3.1958 -3.1958 -3.0827 -3.0827 -2.6162 -2.6162 -2.5810 -2.5810 -1.2422 -1.2422 -1.1066 -1.1066 -0.7866 -0.7866 -0.7281 -0.7281 4.4226 4.4226 4.6881 4.6881 5.1847 5.1847 5.2426 5.2426 k = 0.0000 0.0000 0.1394 ( 5770 PWs) bands (ev): -17.1028 -17.1028 -16.9634 -16.9634 -15.3736 -15.3736 -15.3641 -15.3641 -7.4976 -7.4976 -7.3144 -7.3144 -4.1274 -4.1274 -3.5009 -3.5009 -3.2116 -3.2116 -3.1017 -3.1017 -2.6149 -2.6149 -2.5783 -2.5783 -1.2362 -1.2362 -1.1058 -1.1058 -0.7850 -0.7850 -0.7286 -0.7286 4.4434 4.4434 4.6877 4.6877 5.1731 5.1731 5.2180 5.2180 k = 0.0000 0.0000 0.1521 ( 5782 PWs) bands (ev): -17.0997 -17.0997 -16.9666 -16.9666 -15.3734 -15.3734 -15.3643 -15.3643 -7.4943 -7.4943 -7.3194 -7.3194 -4.1091 -4.1091 -3.4935 -3.4935 -3.2301 -3.2301 -3.1200 -3.1200 -2.6135 -2.6135 -2.5759 -2.5759 -1.2298 -1.2298 -1.1053 -1.1053 -0.7833 -0.7833 -0.7293 -0.7293 4.4652 4.4652 4.6875 4.6875 5.1602 5.1602 5.1938 5.1938 k = 0.0000 0.0000 0.1648 ( 5788 PWs) bands (ev): -17.0964 -17.0964 -16.9700 -16.9700 -15.3732 -15.3732 -15.3645 -15.3645 -7.4906 -7.4906 -7.3247 -7.3247 -4.0894 -4.0894 -3.4855 -3.4855 -3.2515 -3.2515 -3.1372 -3.1372 -2.6120 -2.6120 -2.5740 -2.5740 -1.2231 -1.2231 -1.1048 -1.1048 -0.7814 -0.7814 -0.7300 -0.7300 4.4877 4.4877 4.6875 4.6875 5.1451 5.1451 5.1710 5.1710 k = 0.0000 0.0000 0.1774 ( 5792 PWs) bands (ev): -17.0928 -17.0928 -16.9736 -16.9736 -15.3729 -15.3729 -15.3648 -15.3648 -7.4867 -7.4867 -7.3303 -7.3303 -4.0684 -4.0684 -3.4770 -3.4770 -3.2756 -3.2756 -3.1532 -3.1532 -2.6104 -2.6104 -2.5725 -2.5725 -1.2162 -1.2162 -1.1045 -1.1045 -0.7795 -0.7795 -0.7308 -0.7308 4.5106 4.5106 4.6877 4.6877 5.1268 5.1268 5.1513 5.1513 k = 0.0000 0.0000 0.1901 ( 5788 PWs) bands (ev): -17.0891 -17.0891 -16.9774 -16.9774 -15.3727 -15.3727 -15.3650 -15.3650 -7.4826 -7.4826 -7.3361 -7.3361 -4.0460 -4.0460 -3.4680 -3.4680 -3.3021 -3.3021 -3.1684 -3.1684 -2.6086 -2.6086 -2.5714 -2.5714 -1.2092 -1.2092 -1.1045 -1.1045 -0.7774 -0.7774 -0.7317 -0.7317 4.5338 4.5338 4.6881 4.6881 5.1057 5.1057 5.1346 5.1346 k = 0.0000 0.0000 0.2028 ( 5774 PWs) bands (ev): -17.0852 -17.0852 -16.9814 -16.9814 -15.3724 -15.3724 -15.3653 -15.3653 -7.4781 -7.4781 -7.3422 -7.3422 -4.0223 -4.0223 -3.4585 -3.4585 -3.3305 -3.3305 -3.1828 -3.1828 -2.6068 -2.6068 -2.5708 -2.5708 -1.2020 -1.2020 -1.1047 -1.1047 -0.7753 -0.7753 -0.7326 -0.7326 4.5569 4.5569 4.6889 4.6889 5.0836 5.0836 5.1194 5.1194 k = 0.0000 0.0000 0.2155 ( 5786 PWs) bands (ev): -17.0811 -17.0811 -16.9856 -16.9856 -15.3721 -15.3721 -15.3656 -15.3656 -7.4735 -7.4735 -7.3484 -7.3484 -3.9974 -3.9974 -3.4487 -3.4487 -3.3605 -3.3605 -3.1967 -3.1967 -2.6048 -2.6048 -2.5705 -2.5705 -1.1947 -1.1947 -1.1052 -1.1052 -0.7731 -0.7731 -0.7337 -0.7337 4.5796 4.5796 4.6900 4.6900 5.0618 5.0618 5.1048 5.1048 k = 0.0000 0.0000 0.2281 ( 5784 PWs) bands (ev): -17.0768 -17.0768 -16.9899 -16.9899 -15.3718 -15.3718 -15.3659 -15.3659 -7.4685 -7.4685 -7.3548 -7.3548 -3.9714 -3.9714 -3.4387 -3.4387 -3.3915 -3.3915 -3.2103 -3.2103 -2.6028 -2.6028 -2.5705 -2.5705 -1.1875 -1.1875 -1.1060 -1.1060 -0.7709 -0.7709 -0.7349 -0.7349 4.6015 4.6015 4.6915 4.6915 5.0412 5.0412 5.0903 5.0903 k = 0.0000 0.0000 0.2408 ( 5780 PWs) bands (ev): -17.0724 -17.0724 -16.9944 -16.9944 -15.3715 -15.3715 -15.3662 -15.3662 -7.4634 -7.4634 -7.3614 -7.3614 -3.9442 -3.9442 -3.4326 -3.4326 -3.4192 -3.4192 -3.2237 -3.2237 -2.6007 -2.6007 -2.5709 -2.5709 -1.1804 -1.1804 -1.1072 -1.1072 -0.7686 -0.7686 -0.7362 -0.7362 4.6225 4.6225 4.6933 4.6933 5.0222 5.0222 5.0759 5.0759 k = 0.0000 0.0000 0.2535 ( 5790 PWs) bands (ev): -17.0679 -17.0679 -16.9990 -16.9990 -15.3712 -15.3712 -15.3665 -15.3665 -7.4580 -7.4580 -7.3680 -7.3680 -3.9161 -3.9161 -3.4590 -3.4590 -3.4147 -3.4147 -3.2371 -3.2371 -2.5986 -2.5986 -2.5717 -2.5717 -1.1733 -1.1733 -1.1087 -1.1087 -0.7663 -0.7663 -0.7376 -0.7376 4.6419 4.6419 4.6955 4.6955 5.0053 5.0053 5.0616 5.0616 k = 0.0000 0.0000 0.2661 ( 5798 PWs) bands (ev): -17.0632 -17.0632 -17.0038 -17.0038 -15.3708 -15.3708 -15.3668 -15.3668 -7.4524 -7.4524 -7.3747 -7.3747 -3.8870 -3.8870 -3.4921 -3.4921 -3.4036 -3.4036 -3.2503 -3.2503 -2.5963 -2.5963 -2.5727 -2.5727 -1.1665 -1.1665 -1.1107 -1.1107 -0.7639 -0.7639 -0.7391 -0.7391 4.6596 4.6596 4.6980 4.6980 4.9911 4.9911 5.0473 5.0473 k = 0.0000 0.0000 0.2788 ( 5808 PWs) bands (ev): -17.0584 -17.0584 -17.0086 -17.0086 -15.3705 -15.3705 -15.3671 -15.3671 -7.4467 -7.4467 -7.3815 -7.3815 -3.8569 -3.8569 -3.5259 -3.5259 -3.3919 -3.3919 -3.2636 -3.2636 -2.5941 -2.5941 -2.5739 -2.5739 -1.1598 -1.1598 -1.1130 -1.1130 -0.7616 -0.7616 -0.7407 -0.7407 4.6750 4.6750 4.7008 4.7008 4.9797 4.9797 5.0333 5.0333 k = 0.0000 0.0000 0.2915 ( 5814 PWs) bands (ev): -17.0536 -17.0536 -17.0135 -17.0135 -15.3702 -15.3702 -15.3675 -15.3675 -7.4407 -7.4407 -7.3883 -7.3883 -3.8261 -3.8261 -3.5601 -3.5601 -3.3799 -3.3799 -3.2768 -3.2768 -2.5918 -2.5918 -2.5754 -2.5754 -1.1535 -1.1535 -1.1158 -1.1158 -0.7593 -0.7593 -0.7425 -0.7425 4.6877 4.6877 4.7036 4.7036 4.9718 4.9718 5.0196 5.0196 k = 0.0000 0.0000 0.3042 ( 5810 PWs) bands (ev): -17.0486 -17.0486 -17.0185 -17.0185 -15.3699 -15.3699 -15.3678 -15.3678 -7.4345 -7.4345 -7.3951 -7.3951 -3.7945 -3.7945 -3.5943 -3.5943 -3.3675 -3.3675 -3.2900 -3.2900 -2.5896 -2.5896 -2.5771 -2.5771 -1.1474 -1.1474 -1.1191 -1.1191 -0.7570 -0.7570 -0.7443 -0.7443 4.6976 4.6976 4.7064 4.7064 4.9675 4.9675 5.0067 5.0067 k = 0.0000 0.0000 0.3168 ( 5816 PWs) bands (ev): -17.0437 -17.0437 -17.0235 -17.0235 -15.3695 -15.3695 -15.3681 -15.3681 -7.4282 -7.4282 -7.4019 -7.4019 -3.7622 -3.7622 -3.6284 -3.6284 -3.3550 -3.3550 -3.3032 -3.3032 -2.5873 -2.5873 -2.5789 -2.5789 -1.1417 -1.1417 -1.1227 -1.1227 -0.7547 -0.7547 -0.7462 -0.7462 4.7045 4.7045 4.7087 4.7087 4.9669 4.9669 4.9948 4.9948 k = 0.0000 0.0000 0.3295 ( 5814 PWs) bands (ev): -17.0386 -17.0386 -17.0285 -17.0285 -15.3692 -15.3692 -15.3685 -15.3685 -7.4218 -7.4218 -7.4086 -7.4086 -3.7294 -3.7294 -3.6624 -3.6624 -3.3422 -3.3422 -3.3163 -3.3163 -2.5851 -2.5851 -2.5809 -2.5809 -1.1363 -1.1363 -1.1268 -1.1268 -0.7525 -0.7525 -0.7482 -0.7482 4.7086 4.7086 4.7102 4.7102 4.9698 4.9698 4.9843 4.9843 k = 0.0000 0.0000 0.3422 ( 5810 PWs) bands (ev): -17.0336 -17.0336 -17.0336 -17.0336 -15.3688 -15.3688 -15.3688 -15.3688 -7.4153 -7.4153 -7.4153 -7.4153 -3.6961 -3.6961 -3.6961 -3.6961 -3.3293 -3.3293 -3.3293 -3.3293 -2.5829 -2.5829 -2.5829 -2.5829 -1.1314 -1.1314 -1.1314 -1.1314 -0.7503 -0.7503 -0.7503 -0.7503 4.7103 4.7103 4.7103 4.7103 4.9758 4.9758 4.9758 4.9758 k = 0.0000 0.0000 0.3422 ( 5810 PWs) bands (ev): -17.0336 -17.0336 -17.0336 -17.0336 -15.3688 -15.3688 -15.3688 -15.3688 -7.4153 -7.4153 -7.4153 -7.4153 -3.6961 -3.6961 -3.6961 -3.6961 -3.3293 -3.3293 -3.3293 -3.3293 -2.5829 -2.5829 -2.5829 -2.5829 -1.1314 -1.1314 -1.1314 -1.1314 -0.7503 -0.7503 -0.7503 -0.7503 4.7103 4.7103 4.7103 4.7103 4.9758 4.9758 4.9758 4.9758 k = 0.0128-0.0000 0.3422 ( 5806 PWs) bands (ev): -17.0335 -17.0335 -17.0335 -17.0335 -15.3688 -15.3688 -15.3687 -15.3687 -7.4153 -7.4153 -7.4150 -7.4150 -3.6980 -3.6980 -3.6966 -3.6966 -3.3298 -3.3298 -3.3279 -3.3279 -2.5830 -2.5830 -2.5828 -2.5828 -1.1318 -1.1318 -1.1313 -1.1313 -0.7516 -0.7516 -0.7511 -0.7511 4.7101 4.7101 4.7111 4.7111 4.9761 4.9761 4.9770 4.9770 k = 0.0256-0.0000 0.3422 ( 5808 PWs) bands (ev): -17.0334 -17.0334 -17.0334 -17.0334 -15.3686 -15.3686 -15.3685 -15.3685 -7.4150 -7.4150 -7.4145 -7.4145 -3.7021 -3.7021 -3.6993 -3.6993 -3.3292 -3.3292 -3.3256 -3.3256 -2.5829 -2.5829 -2.5827 -2.5827 -1.1324 -1.1324 -1.1314 -1.1314 -0.7548 -0.7548 -0.7538 -0.7538 4.7105 4.7105 4.7125 4.7125 4.9780 4.9780 4.9797 4.9797 k = 0.0385-0.0000 0.3422 ( 5812 PWs) bands (ev): -17.0332 -17.0332 -17.0331 -17.0331 -15.3682 -15.3682 -15.3682 -15.3682 -7.4145 -7.4145 -7.4138 -7.4138 -3.7084 -3.7084 -3.7044 -3.7044 -3.3278 -3.3278 -3.3224 -3.3224 -2.5828 -2.5828 -2.5824 -2.5824 -1.1333 -1.1333 -1.1319 -1.1319 -0.7600 -0.7600 -0.7585 -0.7585 4.7114 4.7114 4.7144 4.7144 4.9814 4.9814 4.9839 4.9839 k = 0.0513-0.0000 0.3422 ( 5816 PWs) bands (ev): -17.0328 -17.0328 -17.0328 -17.0328 -15.3678 -15.3678 -15.3677 -15.3677 -7.4138 -7.4138 -7.4128 -7.4128 -3.7168 -3.7168 -3.7117 -3.7117 -3.3254 -3.3254 -3.3185 -3.3185 -2.5826 -2.5826 -2.5821 -2.5821 -1.1345 -1.1345 -1.1326 -1.1326 -0.7671 -0.7671 -0.7652 -0.7652 4.7129 4.7129 4.7168 4.7168 4.9863 4.9863 4.9895 4.9895 k = 0.0641-0.0000 0.3422 ( 5820 PWs) bands (ev): -17.0324 -17.0324 -17.0324 -17.0324 -15.3672 -15.3672 -15.3671 -15.3671 -7.4128 -7.4128 -7.4116 -7.4116 -3.7272 -3.7272 -3.7210 -3.7210 -3.3222 -3.3222 -3.3139 -3.3139 -2.5824 -2.5824 -2.5817 -2.5817 -1.1360 -1.1360 -1.1336 -1.1336 -0.7759 -0.7759 -0.7736 -0.7736 4.7150 4.7150 4.7197 4.7197 4.9926 4.9926 4.9964 4.9964 k = 0.0769-0.0000 0.3422 ( 5812 PWs) bands (ev): -17.0319 -17.0319 -17.0318 -17.0318 -15.3665 -15.3665 -15.3664 -15.3664 -7.4116 -7.4116 -7.4102 -7.4102 -3.7393 -3.7393 -3.7324 -3.7324 -3.3183 -3.3183 -3.3088 -3.3088 -2.5820 -2.5820 -2.5813 -2.5813 -1.1379 -1.1379 -1.1349 -1.1349 -0.7863 -0.7863 -0.7837 -0.7837 4.7176 4.7176 4.7231 4.7231 5.0002 5.0002 5.0046 5.0046 k = 0.0897-0.0000 0.3422 ( 5814 PWs) bands (ev): -17.0313 -17.0313 -17.0312 -17.0312 -15.3656 -15.3656 -15.3655 -15.3655 -7.4101 -7.4101 -7.4085 -7.4085 -3.7531 -3.7531 -3.7455 -3.7455 -3.3137 -3.3137 -3.3032 -3.3032 -2.5817 -2.5817 -2.5808 -2.5808 -1.1402 -1.1402 -1.1366 -1.1366 -0.7982 -0.7982 -0.7953 -0.7953 4.7207 4.7207 4.7269 4.7269 5.0090 5.0090 5.0138 5.0138 k = 0.1026-0.0000 0.3422 ( 5812 PWs) bands (ev): -17.0306 -17.0306 -17.0306 -17.0306 -15.3647 -15.3647 -15.3645 -15.3645 -7.4085 -7.4085 -7.4066 -7.4066 -3.7684 -3.7684 -3.7602 -3.7602 -3.3086 -3.3086 -3.2972 -3.2972 -2.5812 -2.5812 -2.5803 -2.5803 -1.1429 -1.1429 -1.1387 -1.1387 -0.8113 -0.8113 -0.8083 -0.8083 4.7243 4.7243 4.7311 4.7311 5.0189 5.0189 5.0240 5.0240 k = 0.1154-0.0000 0.3422 ( 5810 PWs) bands (ev): -17.0298 -17.0298 -17.0298 -17.0298 -15.3636 -15.3636 -15.3635 -15.3635 -7.4066 -7.4066 -7.4046 -7.4046 -3.7850 -3.7850 -3.7764 -3.7764 -3.3030 -3.3030 -3.2910 -3.2910 -2.5807 -2.5807 -2.5797 -2.5797 -1.1462 -1.1462 -1.1413 -1.1413 -0.8255 -0.8255 -0.8225 -0.8225 4.7283 4.7283 4.7356 4.7356 5.0297 5.0297 5.0350 5.0350 k = 0.1282-0.0000 0.3422 ( 5808 PWs) bands (ev): -17.0290 -17.0290 -17.0290 -17.0290 -15.3624 -15.3624 -15.3623 -15.3623 -7.4045 -7.4045 -7.4023 -7.4023 -3.8028 -3.8028 -3.7940 -3.7940 -3.2971 -3.2971 -3.2845 -3.2845 -2.5802 -2.5802 -2.5791 -2.5791 -1.1500 -1.1500 -1.1445 -1.1445 -0.8406 -0.8406 -0.8375 -0.8375 4.7327 4.7327 4.7404 4.7404 5.0413 5.0413 5.0467 5.0467 k = 0.1410-0.0000 0.3422 ( 5792 PWs) bands (ev): -17.0281 -17.0281 -17.0280 -17.0280 -15.3612 -15.3612 -15.3610 -15.3610 -7.4023 -7.4023 -7.3999 -7.3999 -3.8216 -3.8216 -3.8126 -3.8126 -3.2908 -3.2908 -3.2778 -3.2778 -2.5796 -2.5796 -2.5784 -2.5784 -1.1546 -1.1546 -1.1482 -1.1482 -0.8562 -0.8562 -0.8533 -0.8533 4.7374 4.7374 4.7455 4.7455 5.0535 5.0535 5.0588 5.0588 k = 0.1538-0.0000 0.3422 ( 5790 PWs) bands (ev): -17.0271 -17.0271 -17.0271 -17.0271 -15.3598 -15.3598 -15.3596 -15.3596 -7.3999 -7.3999 -7.3973 -7.3973 -3.8413 -3.8413 -3.8323 -3.8323 -3.2844 -3.2844 -3.2711 -3.2711 -2.5789 -2.5789 -2.5777 -2.5777 -1.1598 -1.1598 -1.1527 -1.1527 -0.8721 -0.8721 -0.8694 -0.8694 4.7424 4.7424 4.7508 4.7508 5.0661 5.0661 5.0713 5.0713 k = 0.1667-0.0000 0.3422 ( 5782 PWs) bands (ev): -17.0261 -17.0261 -17.0261 -17.0261 -15.3584 -15.3584 -15.3582 -15.3582 -7.3973 -7.3973 -7.3946 -7.3946 -3.8618 -3.8618 -3.8528 -3.8528 -3.2777 -3.2777 -3.2643 -3.2643 -2.5782 -2.5782 -2.5770 -2.5770 -1.1660 -1.1660 -1.1581 -1.1581 -0.8880 -0.8880 -0.8857 -0.8857 4.7476 4.7476 4.7563 4.7563 5.0790 5.0790 5.0839 5.0839 k = 0.1795-0.0000 0.3422 ( 5790 PWs) bands (ev): -17.0251 -17.0251 -17.0250 -17.0250 -15.3569 -15.3569 -15.3567 -15.3567 -7.3946 -7.3946 -7.3918 -7.3918 -3.8829 -3.8829 -3.8740 -3.8740 -3.2710 -3.2710 -3.2574 -3.2574 -2.5775 -2.5775 -2.5763 -2.5763 -1.1731 -1.1731 -1.1643 -1.1643 -0.9037 -0.9037 -0.9019 -0.9019 4.7530 4.7530 4.7618 4.7618 5.0920 5.0920 5.0965 5.0965 k = 0.1923-0.0000 0.3422 ( 5794 PWs) bands (ev): -17.0240 -17.0240 -17.0239 -17.0239 -15.3553 -15.3553 -15.3551 -15.3551 -7.3917 -7.3917 -7.3888 -7.3888 -3.9045 -3.9045 -3.8957 -3.8957 -3.2641 -3.2641 -3.2505 -3.2505 -2.5768 -2.5768 -2.5755 -2.5755 -1.1813 -1.1813 -1.1717 -1.1717 -0.9189 -0.9189 -0.9176 -0.9176 4.7586 4.7586 4.7675 4.7675 5.1047 5.1047 5.1086 5.1086 k = 0.2051-0.0000 0.3422 ( 5792 PWs) bands (ev): -17.0228 -17.0228 -17.0227 -17.0227 -15.3537 -15.3537 -15.3535 -15.3535 -7.3888 -7.3888 -7.3858 -7.3858 -3.9264 -3.9264 -3.9178 -3.9178 -3.2572 -3.2572 -3.2437 -3.2437 -2.5760 -2.5760 -2.5748 -2.5748 -1.1907 -1.1907 -1.1802 -1.1802 -0.9334 -0.9334 -0.9327 -0.9327 4.7642 4.7642 4.7732 4.7732 5.1167 5.1167 5.1200 5.1200 k = 0.2179-0.0000 0.3422 ( 5792 PWs) bands (ev): -17.0216 -17.0216 -17.0216 -17.0216 -15.3520 -15.3520 -15.3518 -15.3518 -7.3858 -7.3858 -7.3826 -7.3826 -3.9485 -3.9485 -3.9401 -3.9401 -3.2503 -3.2503 -3.2370 -3.2370 -2.5753 -2.5753 -2.5740 -2.5740 -1.2012 -1.2012 -1.1899 -1.1899 -0.9469 -0.9469 -0.9468 -0.9468 4.7699 4.7699 4.7789 4.7789 5.1277 5.1277 5.1301 5.1301 k = 0.2308-0.0000 0.3422 ( 5784 PWs) bands (ev): -17.0204 -17.0204 -17.0204 -17.0204 -15.3503 -15.3503 -15.3501 -15.3501 -7.3827 -7.3827 -7.3795 -7.3795 -3.9707 -3.9707 -3.9626 -3.9626 -3.2434 -3.2434 -3.2303 -3.2303 -2.5745 -2.5745 -2.5733 -2.5733 -1.2128 -1.2128 -1.2008 -1.2008 -0.9598 -0.9598 -0.9594 -0.9594 4.7755 4.7755 4.7845 4.7845 5.1366 5.1366 5.1382 5.1382 k = 0.2436-0.0000 0.3422 ( 5780 PWs) bands (ev): -17.0192 -17.0192 -17.0192 -17.0192 -15.3486 -15.3486 -15.3484 -15.3484 -7.3795 -7.3795 -7.3763 -7.3763 -3.9929 -3.9929 -3.9851 -3.9851 -3.2365 -3.2365 -3.2237 -3.2237 -2.5737 -2.5737 -2.5725 -2.5725 -1.2256 -1.2256 -1.2130 -1.2130 -0.9716 -0.9716 -0.9706 -0.9706 4.7811 4.7811 4.7900 4.7900 5.1422 5.1422 5.1429 5.1429 k = 0.2564-0.0000 0.3422 ( 5782 PWs) bands (ev): -17.0180 -17.0180 -17.0180 -17.0180 -15.3469 -15.3469 -15.3467 -15.3467 -7.3763 -7.3763 -7.3731 -7.3731 -4.0149 -4.0149 -4.0074 -4.0074 -3.2298 -3.2298 -3.2173 -3.2173 -2.5730 -2.5730 -2.5718 -2.5718 -1.2393 -1.2393 -1.2263 -1.2263 -0.9821 -0.9821 -0.9807 -0.9807 4.7866 4.7866 4.7954 4.7954 5.1428 5.1428 5.1431 5.1431 k = 0.2692-0.0000 0.3422 ( 5774 PWs) bands (ev): -17.0168 -17.0168 -17.0168 -17.0168 -15.3451 -15.3451 -15.3449 -15.3449 -7.3731 -7.3731 -7.3699 -7.3699 -4.0366 -4.0366 -4.0294 -4.0294 -3.2231 -3.2231 -3.2110 -3.2110 -2.5722 -2.5722 -2.5711 -2.5711 -1.2538 -1.2538 -1.2405 -1.2405 -0.9913 -0.9913 -0.9896 -0.9896 4.7919 4.7919 4.8007 4.8007 5.1371 5.1371 5.1376 5.1376 k = 0.2821-0.0000 0.3422 ( 5770 PWs) bands (ev): -17.0156 -17.0156 -17.0156 -17.0156 -15.3434 -15.3434 -15.3432 -15.3432 -7.3700 -7.3700 -7.3668 -7.3668 -4.0579 -4.0579 -4.0510 -4.0510 -3.2166 -3.2166 -3.2049 -3.2049 -2.5715 -2.5715 -2.5704 -2.5704 -1.2688 -1.2688 -1.2555 -1.2555 -0.9994 -0.9994 -0.9974 -0.9974 4.7971 4.7971 4.8057 4.8057 5.1257 5.1257 5.1269 5.1269 k = 0.2949-0.0000 0.3422 ( 5770 PWs) bands (ev): -17.0145 -17.0145 -17.0144 -17.0144 -15.3418 -15.3418 -15.3416 -15.3416 -7.3668 -7.3668 -7.3637 -7.3637 -4.0787 -4.0787 -4.0721 -4.0721 -3.2102 -3.2102 -3.1989 -3.1989 -2.5708 -2.5708 -2.5697 -2.5697 -1.2842 -1.2842 -1.2710 -1.2710 -1.0063 -1.0063 -1.0042 -1.0042 4.8020 4.8020 4.8105 4.8105 5.1103 5.1103 5.1124 5.1124 k = 0.3077-0.0000 0.3422 ( 5776 PWs) bands (ev): -17.0133 -17.0133 -17.0132 -17.0132 -15.3401 -15.3401 -15.3399 -15.3399 -7.3637 -7.3637 -7.3606 -7.3606 -4.0988 -4.0988 -4.0926 -4.0926 -3.2040 -3.2040 -3.1933 -3.1933 -2.5701 -2.5701 -2.5691 -2.5691 -1.2997 -1.2997 -1.2868 -1.2868 -1.0123 -1.0123 -1.0100 -1.0100 4.8067 4.8067 4.8151 4.8151 5.0928 5.0928 5.0957 5.0957 k = 0.3205-0.0000 0.3422 ( 5784 PWs) bands (ev): -17.0122 -17.0122 -17.0121 -17.0121 -15.3385 -15.3385 -15.3383 -15.3383 -7.3607 -7.3607 -7.3577 -7.3577 -4.1181 -4.1181 -4.1123 -4.1123 -3.1981 -3.1981 -3.1878 -3.1878 -2.5694 -2.5694 -2.5685 -2.5685 -1.3152 -1.3152 -1.3026 -1.3026 -1.0174 -1.0174 -1.0152 -1.0152 4.8111 4.8111 4.8193 4.8193 5.0745 5.0745 5.0781 5.0781 k = 0.3333-0.0000 0.3422 ( 5788 PWs) bands (ev): -17.0111 -17.0111 -17.0111 -17.0111 -15.3370 -15.3370 -15.3368 -15.3368 -7.3578 -7.3578 -7.3549 -7.3549 -4.1366 -4.1366 -4.1312 -4.1312 -3.1923 -3.1923 -3.1827 -3.1827 -2.5688 -2.5688 -2.5679 -2.5679 -1.3303 -1.3303 -1.3182 -1.3182 -1.0218 -1.0218 -1.0196 -1.0196 4.8152 4.8152 4.8233 4.8233 5.0562 5.0562 5.0603 5.0603 k = 0.3462-0.0000 0.3422 ( 5804 PWs) bands (ev): -17.0101 -17.0101 -17.0101 -17.0101 -15.3355 -15.3355 -15.3353 -15.3353 -7.3550 -7.3550 -7.3522 -7.3522 -4.1541 -4.1541 -4.1491 -4.1491 -3.1869 -3.1869 -3.1778 -3.1778 -2.5682 -2.5682 -2.5674 -2.5674 -1.3449 -1.3449 -1.3334 -1.3334 -1.0255 -1.0255 -1.0234 -1.0234 4.8191 4.8191 4.8269 4.8269 5.0384 5.0384 5.0428 5.0428 k = 0.3590-0.0000 0.3422 ( 5812 PWs) bands (ev): -17.0092 -17.0092 -17.0091 -17.0091 -15.3341 -15.3341 -15.3339 -15.3339 -7.3523 -7.3523 -7.3497 -7.3497 -4.1706 -4.1706 -4.1660 -4.1660 -3.1817 -3.1817 -3.1733 -3.1733 -2.5676 -2.5676 -2.5669 -2.5669 -1.3589 -1.3589 -1.3480 -1.3480 -1.0287 -1.0287 -1.0267 -1.0267 4.8226 4.8226 4.8302 4.8302 5.0214 5.0214 5.0261 5.0261 k = 0.3718-0.0000 0.3422 ( 5824 PWs) bands (ev): -17.0082 -17.0082 -17.0082 -17.0082 -15.3328 -15.3328 -15.3326 -15.3326 -7.3498 -7.3498 -7.3473 -7.3473 -4.1859 -4.1859 -4.1817 -4.1817 -3.1768 -3.1768 -3.1691 -3.1691 -2.5671 -2.5671 -2.5664 -2.5664 -1.3721 -1.3721 -1.3620 -1.3620 -1.0314 -1.0314 -1.0295 -1.0295 4.8257 4.8257 4.8332 4.8332 5.0056 5.0056 5.0104 5.0104 k = 0.3846-0.0000 0.3422 ( 5824 PWs) bands (ev): -17.0074 -17.0074 -17.0074 -17.0074 -15.3316 -15.3316 -15.3314 -15.3314 -7.3474 -7.3474 -7.3452 -7.3452 -4.2000 -4.2000 -4.1962 -4.1962 -3.1723 -3.1723 -3.1653 -3.1653 -2.5667 -2.5667 -2.5660 -2.5660 -1.3843 -1.3843 -1.3750 -1.3750 -1.0337 -1.0337 -1.0320 -1.0320 4.8286 4.8286 4.8357 4.8357 4.9909 4.9909 4.9959 4.9959 k = 0.3974-0.0000 0.3422 ( 5816 PWs) bands (ev): -17.0066 -17.0066 -17.0066 -17.0066 -15.3305 -15.3305 -15.3303 -15.3303 -7.3452 -7.3452 -7.3432 -7.3432 -4.2128 -4.2128 -4.2094 -4.2094 -3.1682 -3.1682 -3.1618 -3.1618 -2.5662 -2.5662 -2.5656 -2.5656 -1.3954 -1.3954 -1.3870 -1.3870 -1.0356 -1.0356 -1.0341 -1.0341 4.8311 4.8311 4.8378 4.8378 4.9777 4.9777 4.9827 4.9827 k = 0.4103-0.0000 0.3422 ( 5818 PWs) bands (ev): -17.0059 -17.0059 -17.0059 -17.0059 -15.3295 -15.3295 -15.3294 -15.3294 -7.3433 -7.3433 -7.3415 -7.3415 -4.2242 -4.2242 -4.2212 -4.2212 -3.1644 -3.1644 -3.1588 -3.1588 -2.5658 -2.5658 -2.5653 -2.5653 -1.4054 -1.4054 -1.3979 -1.3979 -1.0373 -1.0373 -1.0359 -1.0359 4.8332 4.8332 4.8396 4.8396 4.9660 4.9660 4.9708 4.9708 k = 0.4231-0.0000 0.3422 ( 5830 PWs) bands (ev): -17.0053 -17.0053 -17.0053 -17.0053 -15.3286 -15.3286 -15.3285 -15.3285 -7.3415 -7.3415 -7.3399 -7.3399 -4.2342 -4.2342 -4.2316 -4.2316 -3.1610 -3.1610 -3.1562 -3.1562 -2.5655 -2.5655 -2.5650 -2.5650 -1.4141 -1.4141 -1.4077 -1.4077 -1.0386 -1.0386 -1.0374 -1.0374 4.8351 4.8351 4.8409 4.8409 4.9559 4.9559 4.9604 4.9604 k = 0.4359-0.0000 0.3422 ( 5828 PWs) bands (ev): -17.0048 -17.0048 -17.0048 -17.0048 -15.3278 -15.3278 -15.3278 -15.3278 -7.3400 -7.3400 -7.3386 -7.3386 -4.2427 -4.2427 -4.2405 -4.2405 -3.1580 -3.1580 -3.1540 -3.1540 -2.5652 -2.5652 -2.5648 -2.5648 -1.4216 -1.4216 -1.4161 -1.4161 -1.0397 -1.0397 -1.0387 -1.0387 4.8366 4.8366 4.8418 4.8418 4.9475 4.9475 4.9516 4.9516 k = 0.4487-0.0000 0.3422 ( 5830 PWs) bands (ev): -17.0044 -17.0044 -17.0044 -17.0044 -15.3272 -15.3272 -15.3271 -15.3271 -7.3387 -7.3387 -7.3376 -7.3376 -4.2497 -4.2497 -4.2480 -4.2480 -3.1555 -3.1555 -3.1523 -3.1523 -2.5649 -2.5649 -2.5646 -2.5646 -1.4276 -1.4276 -1.4232 -1.4232 -1.0405 -1.0405 -1.0397 -1.0397 4.8379 4.8379 4.8423 4.8423 4.9407 4.9407 4.9442 4.9442 k = 0.4615-0.0000 0.3422 ( 5832 PWs) bands (ev): -17.0040 -17.0040 -17.0040 -17.0040 -15.3267 -15.3267 -15.3267 -15.3267 -7.3376 -7.3376 -7.3368 -7.3368 -4.2551 -4.2551 -4.2538 -4.2538 -3.1535 -3.1535 -3.1510 -3.1510 -2.5647 -2.5647 -2.5645 -2.5645 -1.4322 -1.4322 -1.4289 -1.4289 -1.0411 -1.0411 -1.0405 -1.0405 4.8390 4.8390 4.8424 4.8424 4.9356 4.9356 4.9384 4.9384 k = 0.4744-0.0000 0.3422 ( 5836 PWs) bands (ev): -17.0038 -17.0038 -17.0038 -17.0038 -15.3264 -15.3264 -15.3263 -15.3263 -7.3368 -7.3368 -7.3363 -7.3363 -4.2589 -4.2589 -4.2581 -4.2581 -3.1519 -3.1519 -3.1502 -3.1502 -2.5646 -2.5646 -2.5644 -2.5644 -1.4354 -1.4354 -1.4331 -1.4331 -1.0415 -1.0415 -1.0411 -1.0411 4.8400 4.8400 4.8423 4.8423 4.9322 4.9322 4.9341 4.9341 k = 0.4872-0.0000 0.3422 ( 5836 PWs) bands (ev): -17.0037 -17.0037 -17.0036 -17.0036 -15.3261 -15.3261 -15.3261 -15.3261 -7.3363 -7.3363 -7.3360 -7.3360 -4.2612 -4.2612 -4.2607 -4.2607 -3.1507 -3.1507 -3.1499 -3.1499 -2.5645 -2.5645 -2.5644 -2.5644 -1.4371 -1.4371 -1.4359 -1.4359 -1.0417 -1.0417 -1.0415 -1.0415 4.8408 4.8408 4.8420 4.8420 4.9303 4.9303 4.9313 4.9313 k = 0.5000-0.0000 0.3422 ( 5832 PWs) bands (ev): -17.0036 -17.0036 -17.0036 -17.0036 -15.3261 -15.3261 -15.3261 -15.3261 -7.3360 -7.3360 -7.3360 -7.3360 -4.2618 -4.2618 -4.2618 -4.2618 -3.1501 -3.1501 -3.1501 -3.1501 -2.5644 -2.5644 -2.5644 -2.5644 -1.4372 -1.4372 -1.4372 -1.4372 -1.0417 -1.0417 -1.0417 -1.0417 4.8414 4.8414 4.8414 4.8414 4.9301 4.9301 4.9301 4.9301 k = 0.5000-0.0000 0.3422 ( 5832 PWs) bands (ev): -17.0036 -17.0036 -17.0036 -17.0036 -15.3261 -15.3261 -15.3261 -15.3261 -7.3360 -7.3360 -7.3360 -7.3360 -4.2618 -4.2618 -4.2618 -4.2618 -3.1501 -3.1501 -3.1501 -3.1501 -2.5644 -2.5644 -2.5644 -2.5644 -1.4372 -1.4372 -1.4372 -1.4372 -1.0417 -1.0417 -1.0417 -1.0417 4.8414 4.8414 4.8414 4.8414 4.9301 4.9301 4.9301 4.9301 k = 0.5000 0.0127 0.3422 ( 5844 PWs) bands (ev): -17.0034 -17.0034 -17.0034 -17.0034 -15.3264 -15.3264 -15.3264 -15.3264 -7.3347 -7.3347 -7.3347 -7.3347 -4.2611 -4.2611 -4.2611 -4.2611 -3.1502 -3.1502 -3.1502 -3.1502 -2.5671 -2.5671 -2.5671 -2.5671 -1.4405 -1.4405 -1.4405 -1.4405 -1.0401 -1.0401 -1.0401 -1.0401 4.8444 4.8444 4.8444 4.8444 4.9316 4.9316 4.9316 4.9316 k = 0.5000 0.0254 0.3422 ( 5836 PWs) bands (ev): -17.0029 -17.0029 -17.0029 -17.0029 -15.3275 -15.3275 -15.3275 -15.3275 -7.3306 -7.3306 -7.3306 -7.3306 -4.2591 -4.2591 -4.2591 -4.2591 -3.1505 -3.1505 -3.1505 -3.1505 -2.5751 -2.5751 -2.5751 -2.5751 -1.4500 -1.4500 -1.4500 -1.4500 -1.0354 -1.0354 -1.0354 -1.0354 4.8532 4.8532 4.8532 4.8532 4.9363 4.9363 4.9363 4.9363 k = 0.5000 0.0381 0.3422 ( 5828 PWs) bands (ev): -17.0019 -17.0019 -17.0019 -17.0019 -15.3294 -15.3294 -15.3294 -15.3294 -7.3238 -7.3238 -7.3238 -7.3238 -4.2557 -4.2557 -4.2557 -4.2557 -3.1510 -3.1510 -3.1510 -3.1510 -2.5884 -2.5884 -2.5884 -2.5884 -1.4652 -1.4652 -1.4652 -1.4652 -1.0282 -1.0282 -1.0282 -1.0282 4.8676 4.8676 4.8676 4.8676 4.9443 4.9443 4.9443 4.9443 k = 0.5000 0.0507 0.3422 ( 5828 PWs) bands (ev): -17.0007 -17.0007 -17.0007 -17.0007 -15.3319 -15.3319 -15.3319 -15.3319 -7.3143 -7.3143 -7.3143 -7.3143 -4.2510 -4.2510 -4.2510 -4.2510 -3.1518 -3.1518 -3.1518 -3.1518 -2.6068 -2.6068 -2.6068 -2.6068 -1.4851 -1.4851 -1.4851 -1.4851 -1.0193 -1.0193 -1.0193 -1.0193 4.8873 4.8873 4.8873 4.8873 4.9559 4.9559 4.9559 4.9559 k = 0.5000 0.0634 0.3422 ( 5832 PWs) bands (ev): -16.9991 -16.9991 -16.9991 -16.9991 -15.3352 -15.3352 -15.3352 -15.3352 -7.3023 -7.3023 -7.3023 -7.3023 -4.2450 -4.2450 -4.2450 -4.2450 -3.1528 -3.1528 -3.1528 -3.1528 -2.6300 -2.6300 -2.6300 -2.6300 -1.5090 -1.5090 -1.5089 -1.5089 -1.0094 -1.0094 -1.0094 -1.0094 4.9115 4.9115 4.9115 4.9115 4.9717 4.9717 4.9717 4.9717 k = 0.5000 0.0761 0.3422 ( 5840 PWs) bands (ev): -16.9971 -16.9971 -16.9971 -16.9971 -15.3390 -15.3390 -15.3390 -15.3390 -7.2878 -7.2878 -7.2878 -7.2878 -4.2378 -4.2378 -4.2378 -4.2378 -3.1542 -3.1542 -3.1542 -3.1542 -2.6577 -2.6577 -2.6577 -2.6577 -1.5358 -1.5358 -1.5358 -1.5358 -0.9992 -0.9992 -0.9992 -0.9992 4.9392 4.9392 4.9392 4.9392 4.9924 4.9924 4.9924 4.9924 k = 0.5000 0.0888 0.3422 ( 5824 PWs) bands (ev): -16.9949 -16.9949 -16.9949 -16.9949 -15.3435 -15.3435 -15.3435 -15.3435 -7.2710 -7.2710 -7.2710 -7.2710 -4.2293 -4.2293 -4.2293 -4.2293 -3.1559 -3.1559 -3.1559 -3.1559 -2.6896 -2.6896 -2.6896 -2.6896 -1.5649 -1.5649 -1.5649 -1.5649 -0.9892 -0.9892 -0.9892 -0.9892 4.9691 4.9691 4.9691 4.9691 5.0192 5.0192 5.0192 5.0192 k = 0.5000 0.1015 0.3422 ( 5824 PWs) bands (ev): -16.9924 -16.9924 -16.9924 -16.9924 -15.3485 -15.3485 -15.3485 -15.3485 -7.2520 -7.2520 -7.2520 -7.2520 -4.2196 -4.2196 -4.2196 -4.2196 -3.1581 -3.1581 -3.1581 -3.1581 -2.7254 -2.7254 -2.7254 -2.7254 -1.5956 -1.5956 -1.5956 -1.5956 -0.9799 -0.9799 -0.9799 -0.9799 4.9996 4.9996 4.9996 4.9996 5.0531 5.0531 5.0531 5.0531 k = 0.5000 0.1142 0.3422 ( 5820 PWs) bands (ev): -16.9896 -16.9896 -16.9896 -16.9896 -15.3540 -15.3540 -15.3540 -15.3540 -7.2310 -7.2310 -7.2310 -7.2310 -4.2089 -4.2089 -4.2089 -4.2089 -3.1608 -3.1608 -3.1608 -3.1608 -2.7645 -2.7645 -2.7645 -2.7645 -1.6272 -1.6272 -1.6272 -1.6272 -0.9715 -0.9715 -0.9715 -0.9715 5.0309 5.0309 5.0309 5.0309 5.0935 5.0935 5.0935 5.0935 k = 0.5000 0.1268 0.3422 ( 5812 PWs) bands (ev): -16.9866 -16.9866 -16.9866 -16.9866 -15.3599 -15.3599 -15.3599 -15.3599 -7.2082 -7.2082 -7.2082 -7.2082 -4.1970 -4.1970 -4.1970 -4.1970 -3.1640 -3.1640 -3.1640 -3.1640 -2.8064 -2.8064 -2.8064 -2.8064 -1.6594 -1.6594 -1.6594 -1.6594 -0.9642 -0.9642 -0.9642 -0.9642 5.0634 5.0634 5.0634 5.0634 5.1392 5.1392 5.1392 5.1392 k = 0.5000 0.1395 0.3422 ( 5816 PWs) bands (ev): -16.9834 -16.9834 -16.9834 -16.9834 -15.3661 -15.3661 -15.3661 -15.3661 -7.1837 -7.1837 -7.1837 -7.1837 -4.1842 -4.1842 -4.1842 -4.1842 -3.1678 -3.1678 -3.1678 -3.1678 -2.8508 -2.8508 -2.8508 -2.8508 -1.6916 -1.6916 -1.6916 -1.6916 -0.9581 -0.9581 -0.9581 -0.9581 5.0979 5.0979 5.0979 5.0979 5.1888 5.1888 5.1888 5.1888 k = 0.5000 0.1522 0.3422 ( 5812 PWs) bands (ev): -16.9801 -16.9801 -16.9801 -16.9801 -15.3726 -15.3726 -15.3726 -15.3726 -7.1579 -7.1579 -7.1579 -7.1579 -4.1706 -4.1706 -4.1706 -4.1706 -3.1724 -3.1724 -3.1724 -3.1724 -2.8969 -2.8969 -2.8969 -2.8969 -1.7235 -1.7235 -1.7235 -1.7235 -0.9533 -0.9533 -0.9533 -0.9533 5.1346 5.1346 5.1346 5.1346 5.2414 5.2414 5.2414 5.2414 k = 0.5000 0.1649 0.3422 ( 5812 PWs) bands (ev): -16.9767 -16.9767 -16.9767 -16.9767 -15.3793 -15.3793 -15.3793 -15.3793 -7.1310 -7.1310 -7.1310 -7.1310 -4.1561 -4.1561 -4.1561 -4.1561 -3.1777 -3.1777 -3.1777 -3.1777 -2.9443 -2.9443 -2.9443 -2.9443 -1.7547 -1.7547 -1.7547 -1.7547 -0.9496 -0.9496 -0.9496 -0.9496 5.1734 5.1734 5.1734 5.1734 5.2960 5.2960 5.2960 5.2960 k = 0.5000 0.1776 0.3422 ( 5808 PWs) bands (ev): -16.9731 -16.9731 -16.9731 -16.9731 -15.3860 -15.3860 -15.3860 -15.3860 -7.1032 -7.1032 -7.1032 -7.1032 -4.1410 -4.1410 -4.1410 -4.1410 -3.1840 -3.1840 -3.1840 -3.1840 -2.9922 -2.9922 -2.9922 -2.9922 -1.7849 -1.7849 -1.7849 -1.7849 -0.9472 -0.9472 -0.9472 -0.9472 5.2141 5.2141 5.2141 5.2141 5.3517 5.3517 5.3517 5.3517 k = 0.5000 0.1903 0.3422 ( 5812 PWs) bands (ev): -16.9696 -16.9696 -16.9696 -16.9696 -15.3929 -15.3929 -15.3929 -15.3929 -7.0750 -7.0750 -7.0750 -7.0750 -4.1254 -4.1254 -4.1254 -4.1254 -3.1912 -3.1912 -3.1912 -3.1912 -3.0401 -3.0401 -3.0400 -3.0400 -1.8139 -1.8139 -1.8139 -1.8139 -0.9458 -0.9458 -0.9458 -0.9458 5.2565 5.2565 5.2565 5.2565 5.4079 5.4079 5.4079 5.4079 k = 0.5000 0.2030 0.3422 ( 5808 PWs) bands (ev): -16.9661 -16.9661 -16.9661 -16.9661 -15.3996 -15.3996 -15.3996 -15.3996 -7.0467 -7.0467 -7.0467 -7.0467 -4.1094 -4.1094 -4.1094 -4.1094 -3.1999 -3.1999 -3.1999 -3.1999 -3.0868 -3.0868 -3.0868 -3.0868 -1.8413 -1.8413 -1.8413 -1.8413 -0.9454 -0.9454 -0.9454 -0.9454 5.3001 5.3001 5.3001 5.3001 5.4639 5.4639 5.4639 5.4639 k = 0.5000 0.2156 0.3422 ( 5808 PWs) bands (ev): -16.9627 -16.9627 -16.9627 -16.9627 -15.4062 -15.4062 -15.4062 -15.4062 -7.0185 -7.0185 -7.0185 -7.0185 -4.0933 -4.0933 -4.0933 -4.0933 -3.2107 -3.2107 -3.2107 -3.2107 -3.1309 -3.1309 -3.1309 -3.1309 -1.8670 -1.8670 -1.8670 -1.8670 -0.9458 -0.9458 -0.9458 -0.9458 5.3443 5.3443 5.3443 5.3443 5.5189 5.5189 5.5189 5.5189 k = 0.5000 0.2283 0.3422 ( 5796 PWs) bands (ev): -16.9593 -16.9593 -16.9593 -16.9593 -15.4125 -15.4125 -15.4125 -15.4125 -6.9909 -6.9909 -6.9909 -6.9909 -4.0772 -4.0772 -4.0772 -4.0772 -3.2262 -3.2262 -3.2262 -3.2262 -3.1694 -3.1694 -3.1694 -3.1694 -1.8908 -1.8908 -1.8908 -1.8908 -0.9469 -0.9469 -0.9469 -0.9469 5.3885 5.3885 5.3885 5.3885 5.5722 5.5722 5.5722 5.5722 k = 0.5000 0.2410 0.3422 ( 5796 PWs) bands (ev): -16.9561 -16.9561 -16.9561 -16.9561 -15.4185 -15.4185 -15.4185 -15.4185 -6.9643 -6.9643 -6.9643 -6.9643 -4.0613 -4.0613 -4.0613 -4.0613 -3.2508 -3.2508 -3.2508 -3.2508 -3.1969 -3.1969 -3.1969 -3.1969 -1.9126 -1.9126 -1.9126 -1.9126 -0.9485 -0.9485 -0.9485 -0.9485 5.4322 5.4322 5.4322 5.4322 5.6230 5.6230 5.6230 5.6230 k = 0.5000 0.2537 0.3422 ( 5788 PWs) bands (ev): -16.9532 -16.9532 -16.9532 -16.9532 -15.4242 -15.4242 -15.4242 -15.4242 -6.9391 -6.9391 -6.9391 -6.9391 -4.0460 -4.0460 -4.0460 -4.0460 -3.2834 -3.2834 -3.2834 -3.2834 -3.2139 -3.2139 -3.2139 -3.2139 -1.9322 -1.9322 -1.9322 -1.9322 -0.9504 -0.9504 -0.9504 -0.9504 5.4745 5.4745 5.4745 5.4745 5.6709 5.6709 5.6709 5.6709 k = 0.5000 0.2664 0.3422 ( 5792 PWs) bands (ev): -16.9504 -16.9504 -16.9504 -16.9504 -15.4293 -15.4293 -15.4293 -15.4293 -6.9156 -6.9156 -6.9156 -6.9156 -4.0314 -4.0314 -4.0314 -4.0314 -3.3176 -3.3176 -3.3176 -3.3176 -3.2261 -3.2261 -3.2261 -3.2261 -1.9496 -1.9496 -1.9496 -1.9496 -0.9525 -0.9525 -0.9525 -0.9525 5.5148 5.5148 5.5148 5.5148 5.7149 5.7149 5.7149 5.7149 k = 0.5000 0.2791 0.3422 ( 5792 PWs) bands (ev): -16.9479 -16.9479 -16.9479 -16.9479 -15.4339 -15.4339 -15.4339 -15.4339 -6.8943 -6.8943 -6.8943 -6.8943 -4.0179 -4.0179 -4.0179 -4.0179 -3.3498 -3.3498 -3.3498 -3.3498 -3.2361 -3.2361 -3.2361 -3.2361 -1.9647 -1.9647 -1.9647 -1.9647 -0.9547 -0.9547 -0.9547 -0.9547 5.5521 5.5521 5.5521 5.5521 5.7547 5.7547 5.7547 5.7547 k = 0.5000 0.2917 0.3422 ( 5796 PWs) bands (ev): -16.9458 -16.9458 -16.9458 -16.9458 -15.4380 -15.4380 -15.4380 -15.4380 -6.8756 -6.8756 -6.8756 -6.8756 -4.0057 -4.0057 -4.0057 -4.0057 -3.3785 -3.3785 -3.3785 -3.3785 -3.2448 -3.2448 -3.2448 -3.2448 -1.9775 -1.9775 -1.9775 -1.9775 -0.9568 -0.9568 -0.9568 -0.9568 5.5856 5.5856 5.5856 5.5856 5.7895 5.7895 5.7895 5.7895 k = 0.5000 0.3044 0.3422 ( 5796 PWs) bands (ev): -16.9440 -16.9440 -16.9440 -16.9440 -15.4413 -15.4413 -15.4413 -15.4413 -6.8597 -6.8597 -6.8597 -6.8597 -3.9953 -3.9953 -3.9953 -3.9953 -3.4029 -3.4029 -3.4029 -3.4029 -3.2522 -3.2522 -3.2522 -3.2522 -1.9880 -1.9880 -1.9880 -1.9880 -0.9587 -0.9587 -0.9587 -0.9587 5.6145 5.6145 5.6145 5.6145 5.8188 5.8188 5.8188 5.8188 k = 0.5000 0.3171 0.3422 ( 5800 PWs) bands (ev): -16.9426 -16.9426 -16.9426 -16.9426 -15.4440 -15.4440 -15.4440 -15.4440 -6.8470 -6.8470 -6.8470 -6.8470 -3.9868 -3.9868 -3.9868 -3.9868 -3.4224 -3.4224 -3.4224 -3.4224 -3.2582 -3.2582 -3.2582 -3.2582 -1.9961 -1.9961 -1.9961 -1.9961 -0.9602 -0.9602 -0.9602 -0.9602 5.6380 5.6380 5.6380 5.6380 5.8422 5.8422 5.8422 5.8422 k = 0.5000 0.3298 0.3422 ( 5808 PWs) bands (ev): -16.9415 -16.9415 -16.9415 -16.9415 -15.4459 -15.4459 -15.4459 -15.4459 -6.8377 -6.8377 -6.8377 -6.8377 -3.9805 -3.9805 -3.9805 -3.9805 -3.4366 -3.4366 -3.4366 -3.4366 -3.2627 -3.2627 -3.2627 -3.2627 -2.0019 -2.0019 -2.0019 -2.0019 -0.9614 -0.9614 -0.9614 -0.9614 5.6553 5.6553 5.6553 5.6553 5.8592 5.8592 5.8592 5.8592 k = 0.5000 0.3425 0.3422 ( 5820 PWs) bands (ev): -16.9409 -16.9409 -16.9409 -16.9409 -15.4471 -15.4471 -15.4471 -15.4471 -6.8321 -6.8321 -6.8321 -6.8321 -3.9766 -3.9766 -3.9766 -3.9766 -3.4452 -3.4452 -3.4452 -3.4452 -3.2655 -3.2655 -3.2655 -3.2655 -2.0054 -2.0054 -2.0054 -2.0054 -0.9622 -0.9622 -0.9622 -0.9622 5.6659 5.6659 5.6659 5.6659 5.8695 5.8695 5.8695 5.8695 k = 0.5000 0.3552 0.3422 ( 5808 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4475 -15.4475 -15.4475 -15.4475 -6.8302 -6.8302 -6.8302 -6.8302 -3.9753 -3.9753 -3.9753 -3.9753 -3.4481 -3.4481 -3.4481 -3.4481 -3.2664 -3.2664 -3.2664 -3.2664 -2.0066 -2.0066 -2.0066 -2.0066 -0.9624 -0.9624 -0.9624 -0.9624 5.6695 5.6695 5.6695 5.6695 5.8730 5.8730 5.8730 5.8730 k = 0.5000 0.3552 0.3422 ( 5808 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4475 -15.4475 -15.4475 -15.4475 -6.8302 -6.8302 -6.8302 -6.8302 -3.9753 -3.9753 -3.9753 -3.9753 -3.4481 -3.4481 -3.4481 -3.4481 -3.2664 -3.2664 -3.2664 -3.2664 -2.0066 -2.0066 -2.0066 -2.0066 -0.9624 -0.9624 -0.9624 -0.9624 5.6695 5.6695 5.6695 5.6695 5.8730 5.8730 5.8730 5.8730 k = 0.4872 0.3552 0.3422 ( 5808 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4476 -15.4476 -15.4476 -15.4476 -6.8305 -6.8305 -6.8302 -6.8302 -3.9746 -3.9746 -3.9746 -3.9746 -3.4502 -3.4502 -3.4470 -3.4470 -3.2676 -3.2676 -3.2641 -3.2641 -2.0062 -2.0062 -2.0056 -2.0056 -0.9627 -0.9627 -0.9624 -0.9624 5.6686 5.6686 5.6714 5.6714 5.8689 5.8689 5.8756 5.8756 k = 0.4744 0.3552 0.3422 ( 5808 PWs) bands (ev): -16.9409 -16.9409 -16.9408 -16.9408 -15.4478 -15.4478 -15.4478 -15.4478 -6.8310 -6.8310 -6.8304 -6.8304 -3.9726 -3.9726 -3.9726 -3.9726 -3.4534 -3.4534 -3.4470 -3.4470 -3.2674 -3.2674 -3.2606 -3.2606 -2.0045 -2.0045 -2.0033 -2.0033 -0.9633 -0.9633 -0.9626 -0.9626 5.6684 5.6684 5.6742 5.6742 5.8633 5.8633 5.8767 5.8767 k = 0.4615 0.3552 0.3422 ( 5812 PWs) bands (ev): -16.9411 -16.9411 -16.9411 -16.9411 -15.4482 -15.4482 -15.4482 -15.4482 -6.8318 -6.8318 -6.8309 -6.8309 -3.9692 -3.9692 -3.9692 -3.9692 -3.4573 -3.4573 -3.4481 -3.4481 -3.2660 -3.2660 -3.2560 -3.2560 -2.0015 -2.0015 -1.9998 -1.9998 -0.9641 -0.9641 -0.9632 -0.9632 5.6690 5.6690 5.6779 5.6779 5.8564 5.8564 5.8765 5.8765 k = 0.4487 0.3552 0.3422 ( 5804 PWs) bands (ev): -16.9414 -16.9414 -16.9414 -16.9414 -15.4488 -15.4488 -15.4487 -15.4487 -6.8328 -6.8328 -6.8316 -6.8316 -3.9645 -3.9645 -3.9644 -3.9644 -3.4619 -3.4619 -3.4501 -3.4501 -3.2634 -3.2634 -3.2507 -3.2507 -1.9972 -1.9972 -1.9949 -1.9949 -0.9652 -0.9652 -0.9639 -0.9639 5.6702 5.6702 5.6825 5.6825 5.8484 5.8484 5.8751 5.8751 k = 0.4359 0.3552 0.3422 ( 5800 PWs) bands (ev): -16.9418 -16.9418 -16.9417 -16.9417 -15.4495 -15.4495 -15.4494 -15.4494 -6.8340 -6.8340 -6.8325 -6.8325 -3.9586 -3.9586 -3.9584 -3.9584 -3.4671 -3.4671 -3.4530 -3.4530 -3.2599 -3.2599 -3.2447 -3.2447 -1.9916 -1.9916 -1.9887 -1.9887 -0.9666 -0.9666 -0.9650 -0.9650 5.6718 5.6718 5.6879 5.6879 5.8396 5.8396 5.8730 5.8730 k = 0.4231 0.3552 0.3422 ( 5796 PWs) bands (ev): -16.9422 -16.9422 -16.9422 -16.9422 -15.4503 -15.4503 -15.4502 -15.4502 -6.8354 -6.8354 -6.8337 -6.8337 -3.9514 -3.9514 -3.9512 -3.9512 -3.4726 -3.4726 -3.4565 -3.4565 -3.2554 -3.2554 -3.2381 -3.2381 -1.9847 -1.9847 -1.9812 -1.9812 -0.9682 -0.9682 -0.9663 -0.9663 5.6735 5.6735 5.6939 5.6939 5.8303 5.8303 5.8704 5.8704 k = 0.4103 0.3552 0.3422 ( 5796 PWs) bands (ev): -16.9428 -16.9428 -16.9428 -16.9428 -15.4513 -15.4513 -15.4512 -15.4512 -6.8371 -6.8371 -6.8351 -6.8351 -3.9431 -3.9431 -3.9427 -3.9427 -3.4783 -3.4783 -3.4605 -3.4605 -3.2503 -3.2503 -3.2312 -3.2312 -1.9765 -1.9765 -1.9724 -1.9724 -0.9701 -0.9701 -0.9678 -0.9678 5.6751 5.6751 5.7003 5.7003 5.8210 5.8210 5.8679 5.8679 k = 0.3974 0.3552 0.3422 ( 5796 PWs) bands (ev): -16.9434 -16.9434 -16.9434 -16.9434 -15.4524 -15.4524 -15.4523 -15.4523 -6.8390 -6.8390 -6.8367 -6.8367 -3.9338 -3.9338 -3.9332 -3.9332 -3.4840 -3.4840 -3.4647 -3.4647 -3.2447 -3.2447 -3.2241 -3.2241 -1.9671 -1.9671 -1.9623 -1.9623 -0.9722 -0.9722 -0.9696 -0.9696 5.6763 5.6763 5.7065 5.7065 5.8121 5.8121 5.8660 5.8660 k = 0.3846 0.3552 0.3422 ( 5808 PWs) bands (ev): -16.9441 -16.9441 -16.9441 -16.9441 -15.4536 -15.4536 -15.4535 -15.4535 -6.8410 -6.8410 -6.8386 -6.8386 -3.9235 -3.9235 -3.9227 -3.9227 -3.4897 -3.4897 -3.4690 -3.4690 -3.2388 -3.2388 -3.2169 -3.2169 -1.9564 -1.9564 -1.9510 -1.9510 -0.9745 -0.9745 -0.9716 -0.9716 5.6766 5.6766 5.7117 5.7117 5.8047 5.8047 5.8651 5.8651 k = 0.3718 0.3552 0.3422 ( 5816 PWs) bands (ev): -16.9449 -16.9449 -16.9448 -16.9448 -15.4550 -15.4550 -15.4548 -15.4548 -6.8432 -6.8432 -6.8406 -6.8406 -3.9123 -3.9123 -3.9113 -3.9113 -3.4952 -3.4952 -3.4733 -3.4733 -3.2327 -3.2327 -3.2097 -3.2097 -1.9444 -1.9444 -1.9384 -1.9384 -0.9770 -0.9770 -0.9738 -0.9738 5.6758 5.6758 5.7147 5.7147 5.8001 5.8001 5.8657 5.8657 k = 0.3590 0.3552 0.3422 ( 5808 PWs) bands (ev): -16.9457 -16.9457 -16.9456 -16.9456 -15.4564 -15.4564 -15.4562 -15.4562 -6.8456 -6.8456 -6.8428 -6.8428 -3.9005 -3.9005 -3.8992 -3.8992 -3.5003 -3.5003 -3.4772 -3.4772 -3.2265 -3.2265 -3.2027 -3.2027 -1.9313 -1.9313 -1.9247 -1.9247 -0.9797 -0.9797 -0.9762 -0.9762 5.6735 5.6735 5.7142 5.7142 5.7996 5.7996 5.8683 5.8683 k = 0.3462 0.3552 0.3422 ( 5804 PWs) bands (ev): -16.9466 -16.9466 -16.9465 -16.9465 -15.4579 -15.4579 -15.4578 -15.4578 -6.8481 -6.8481 -6.8451 -6.8451 -3.8881 -3.8881 -3.8864 -3.8864 -3.5050 -3.5050 -3.4808 -3.4808 -3.2204 -3.2204 -3.1958 -3.1958 -1.9170 -1.9170 -1.9098 -1.9098 -0.9826 -0.9826 -0.9788 -0.9788 5.6697 5.6697 5.7096 5.7096 5.8039 5.8039 5.8729 5.8729 k = 0.3333 0.3552 0.3422 ( 5812 PWs) bands (ev): -16.9475 -16.9475 -16.9474 -16.9474 -15.4596 -15.4596 -15.4594 -15.4594 -6.8507 -6.8507 -6.8476 -6.8476 -3.8754 -3.8754 -3.8732 -3.8732 -3.5091 -3.5091 -3.4839 -3.4839 -3.2144 -3.2144 -3.1891 -3.1891 -1.9016 -1.9016 -1.8938 -1.8938 -0.9856 -0.9856 -0.9815 -0.9815 5.6643 5.6643 5.7016 5.7016 5.8122 5.8122 5.8797 5.8797 k = 0.3205 0.3552 0.3422 ( 5812 PWs) bands (ev): -16.9485 -16.9485 -16.9484 -16.9484 -15.4613 -15.4613 -15.4611 -15.4611 -6.8535 -6.8535 -6.8502 -6.8502 -3.8624 -3.8624 -3.8597 -3.8597 -3.5125 -3.5125 -3.4862 -3.4862 -3.2086 -3.2086 -3.1828 -3.1828 -1.8851 -1.8851 -1.8767 -1.8767 -0.9888 -0.9888 -0.9844 -0.9844 5.6575 5.6575 5.6913 5.6913 5.8235 5.8235 5.8885 5.8885 k = 0.3077 0.3552 0.3422 ( 5808 PWs) bands (ev): -16.9495 -16.9495 -16.9494 -16.9494 -15.4630 -15.4630 -15.4628 -15.4628 -6.8563 -6.8563 -6.8529 -6.8529 -3.8494 -3.8494 -3.8461 -3.8461 -3.5150 -3.5150 -3.4876 -3.4876 -3.2032 -3.2032 -3.1769 -3.1769 -1.8676 -1.8676 -1.8587 -1.8587 -0.9921 -0.9921 -0.9874 -0.9874 5.6494 5.6494 5.6796 5.6796 5.8368 5.8368 5.8992 5.8992 k = 0.2949 0.3552 0.3422 ( 5800 PWs) bands (ev): -16.9505 -16.9505 -16.9504 -16.9504 -15.4649 -15.4649 -15.4647 -15.4647 -6.8591 -6.8591 -6.8557 -6.8557 -3.8366 -3.8366 -3.8327 -3.8327 -3.5165 -3.5165 -3.4880 -3.4880 -3.1981 -3.1981 -3.1715 -3.1715 -1.8493 -1.8493 -1.8398 -1.8398 -0.9955 -0.9955 -0.9905 -0.9905 5.6404 5.6404 5.6670 5.6670 5.8517 5.8517 5.9115 5.9115 k = 0.2821 0.3552 0.3422 ( 5796 PWs) bands (ev): -16.9516 -16.9516 -16.9515 -16.9515 -15.4667 -15.4667 -15.4665 -15.4665 -6.8621 -6.8621 -6.8586 -6.8586 -3.8243 -3.8243 -3.8197 -3.8197 -3.5167 -3.5167 -3.4872 -3.4872 -3.1934 -3.1934 -3.1665 -3.1665 -1.8300 -1.8300 -1.8201 -1.8201 -0.9989 -0.9989 -0.9937 -0.9937 5.6305 5.6305 5.6540 5.6540 5.8677 5.8677 5.9253 5.9253 k = 0.2692 0.3552 0.3422 ( 5792 PWs) bands (ev): -16.9526 -16.9526 -16.9526 -16.9526 -15.4686 -15.4686 -15.4684 -15.4684 -6.8650 -6.8650 -6.8615 -6.8615 -3.8125 -3.8125 -3.8073 -3.8073 -3.5156 -3.5156 -3.4851 -3.4851 -3.1891 -3.1891 -3.1620 -3.1620 -1.8101 -1.8101 -1.7997 -1.7997 -1.0024 -1.0024 -0.9969 -0.9969 5.6200 5.6200 5.6408 5.6408 5.8845 5.8845 5.9403 5.9403 k = 0.2564 0.3552 0.3422 ( 5796 PWs) bands (ev): -16.9537 -16.9537 -16.9537 -16.9537 -15.4705 -15.4705 -15.4703 -15.4703 -6.8680 -6.8680 -6.8645 -6.8645 -3.8017 -3.8017 -3.7958 -3.7958 -3.5130 -3.5130 -3.4816 -3.4816 -3.1854 -3.1854 -3.1580 -3.1580 -1.7895 -1.7895 -1.7787 -1.7787 -1.0060 -1.0060 -1.0003 -1.0003 5.6092 5.6092 5.6276 5.6276 5.9019 5.9019 5.9561 5.9561 k = 0.2436 0.3552 0.3422 ( 5792 PWs) bands (ev): -16.9548 -16.9548 -16.9547 -16.9547 -15.4724 -15.4724 -15.4722 -15.4722 -6.8709 -6.8709 -6.8674 -6.8674 -3.7917 -3.7917 -3.7854 -3.7854 -3.5088 -3.5088 -3.4765 -3.4765 -3.1822 -3.1822 -3.1547 -3.1547 -1.7684 -1.7684 -1.7572 -1.7572 -1.0095 -1.0095 -1.0036 -1.0036 5.5982 5.5982 5.6145 5.6145 5.9197 5.9197 5.9728 5.9728 k = 0.2308 0.3552 0.3422 ( 5804 PWs) bands (ev): -16.9559 -16.9559 -16.9558 -16.9558 -15.4743 -15.4743 -15.4741 -15.4741 -6.8738 -6.8738 -6.8704 -6.8704 -3.7830 -3.7830 -3.7763 -3.7763 -3.5028 -3.5028 -3.4699 -3.4699 -3.1795 -3.1795 -3.1519 -3.1519 -1.7469 -1.7469 -1.7354 -1.7354 -1.0131 -1.0131 -1.0070 -1.0070 5.5871 5.5871 5.6015 5.6015 5.9379 5.9379 5.9900 5.9900 k = 0.2179 0.3552 0.3422 ( 5796 PWs) bands (ev): -16.9570 -16.9570 -16.9569 -16.9569 -15.4762 -15.4762 -15.4760 -15.4760 -6.8767 -6.8767 -6.8733 -6.8733 -3.7753 -3.7753 -3.7684 -3.7684 -3.4951 -3.4951 -3.4618 -3.4618 -3.1775 -3.1775 -3.1497 -3.1497 -1.7252 -1.7252 -1.7135 -1.7135 -1.0166 -1.0166 -1.0103 -1.0103 5.5760 5.5760 5.5888 5.5888 5.9562 5.9562 6.0076 6.0076 k = 0.2051 0.3552 0.3422 ( 5804 PWs) bands (ev): -16.9580 -16.9580 -16.9580 -16.9580 -15.4780 -15.4780 -15.4778 -15.4778 -6.8795 -6.8795 -6.8762 -6.8762 -3.7689 -3.7689 -3.7620 -3.7620 -3.4858 -3.4858 -3.4522 -3.4522 -3.1760 -3.1760 -3.1481 -3.1481 -1.7034 -1.7034 -1.6915 -1.6915 -1.0200 -1.0200 -1.0136 -1.0136 5.5651 5.5651 5.5765 5.5765 5.9745 5.9745 6.0254 6.0254 k = 0.1923 0.3552 0.3422 ( 5804 PWs) bands (ev): -16.9591 -16.9591 -16.9590 -16.9590 -15.4798 -15.4798 -15.4796 -15.4796 -6.8822 -6.8822 -6.8790 -6.8790 -3.7637 -3.7637 -3.7568 -3.7568 -3.4750 -3.4750 -3.4413 -3.4413 -3.1751 -3.1751 -3.1472 -3.1472 -1.6817 -1.6817 -1.6697 -1.6697 -1.0234 -1.0234 -1.0169 -1.0169 5.5544 5.5544 5.5645 5.5645 5.9928 5.9928 6.0433 6.0433 k = 0.1795 0.3552 0.3422 ( 5796 PWs) bands (ev): -16.9601 -16.9601 -16.9600 -16.9600 -15.4816 -15.4816 -15.4814 -15.4814 -6.8848 -6.8848 -6.8817 -6.8817 -3.7594 -3.7594 -3.7529 -3.7529 -3.4629 -3.4629 -3.4293 -3.4293 -3.1749 -3.1749 -3.1469 -3.1469 -1.6601 -1.6601 -1.6481 -1.6481 -1.0267 -1.0267 -1.0201 -1.0201 5.5441 5.5441 5.5531 5.5531 6.0109 6.0109 6.0612 6.0612 k = 0.1667 0.3552 0.3422 ( 5796 PWs) bands (ev): -16.9610 -16.9610 -16.9610 -16.9610 -15.4832 -15.4832 -15.4831 -15.4831 -6.8873 -6.8873 -6.8843 -6.8843 -3.7562 -3.7562 -3.7500 -3.7500 -3.4497 -3.4497 -3.4164 -3.4164 -3.1752 -3.1752 -3.1473 -3.1473 -1.6390 -1.6390 -1.6271 -1.6271 -1.0298 -1.0298 -1.0232 -1.0232 5.5342 5.5342 5.5422 5.5422 6.0288 6.0288 6.0789 6.0789 k = 0.1538 0.3552 0.3422 ( 5784 PWs) bands (ev): -16.9620 -16.9620 -16.9619 -16.9619 -15.4848 -15.4848 -15.4847 -15.4847 -6.8897 -6.8897 -6.8869 -6.8869 -3.7537 -3.7537 -3.7480 -3.7480 -3.4357 -3.4357 -3.4028 -3.4028 -3.1762 -3.1762 -3.1483 -3.1483 -1.6184 -1.6184 -1.6067 -1.6067 -1.0328 -1.0328 -1.0263 -1.0263 5.5248 5.5248 5.5319 5.5319 6.0462 6.0462 6.0962 6.0962 k = 0.1410 0.3552 0.3422 ( 5796 PWs) bands (ev): -16.9628 -16.9628 -16.9628 -16.9628 -15.4863 -15.4863 -15.4862 -15.4862 -6.8919 -6.8919 -6.8893 -6.8893 -3.7520 -3.7520 -3.7467 -3.7467 -3.4212 -3.4212 -3.3887 -3.3887 -3.1777 -3.1777 -3.1500 -3.1500 -1.5986 -1.5986 -1.5872 -1.5872 -1.0356 -1.0356 -1.0292 -1.0292 5.5159 5.5159 5.5221 5.5221 6.0631 6.0631 6.1131 6.1131 k = 0.1282 0.3552 0.3422 ( 5792 PWs) bands (ev): -16.9636 -16.9636 -16.9636 -16.9636 -15.4877 -15.4877 -15.4876 -15.4876 -6.8939 -6.8939 -6.8915 -6.8915 -3.7507 -3.7507 -3.7460 -3.7460 -3.4064 -3.4064 -3.3745 -3.3745 -3.1799 -3.1799 -3.1523 -3.1523 -1.5796 -1.5796 -1.5687 -1.5687 -1.0382 -1.0382 -1.0320 -1.0320 5.5076 5.5076 5.5131 5.5131 6.0795 6.0795 6.1294 6.1294 k = 0.1154 0.3552 0.3422 ( 5780 PWs) bands (ev): -16.9644 -16.9644 -16.9643 -16.9643 -15.4890 -15.4890 -15.4889 -15.4889 -6.8958 -6.8958 -6.8936 -6.8936 -3.7499 -3.7499 -3.7457 -3.7457 -3.3914 -3.3914 -3.3602 -3.3602 -3.1826 -3.1826 -3.1553 -3.1553 -1.5618 -1.5618 -1.5514 -1.5514 -1.0406 -1.0406 -1.0347 -1.0347 5.5000 5.5000 5.5048 5.5048 6.0953 6.0953 6.1450 6.1450 k = 0.1026 0.3552 0.3422 ( 5788 PWs) bands (ev): -16.9651 -16.9651 -16.9650 -16.9650 -15.4902 -15.4902 -15.4901 -15.4901 -6.8975 -6.8975 -6.8955 -6.8955 -3.7495 -3.7495 -3.7457 -3.7457 -3.3766 -3.3766 -3.3463 -3.3463 -3.1858 -3.1858 -3.1589 -3.1589 -1.5452 -1.5452 -1.5355 -1.5355 -1.0428 -1.0428 -1.0372 -1.0372 5.4930 5.4930 5.4972 5.4972 6.1103 6.1103 6.1598 6.1598 k = 0.0897 0.3552 0.3422 ( 5788 PWs) bands (ev): -16.9657 -16.9657 -16.9657 -16.9657 -15.4913 -15.4913 -15.4912 -15.4912 -6.8990 -6.8990 -6.8972 -6.8972 -3.7492 -3.7492 -3.7460 -3.7460 -3.3621 -3.3621 -3.3328 -3.3328 -3.1894 -3.1894 -3.1631 -3.1631 -1.5300 -1.5300 -1.5212 -1.5212 -1.0447 -1.0447 -1.0395 -1.0395 5.4869 5.4869 5.4904 5.4904 6.1246 6.1246 6.1734 6.1734 k = 0.0769 0.3552 0.3422 ( 5788 PWs) bands (ev): -16.9662 -16.9662 -16.9662 -16.9662 -15.4922 -15.4922 -15.4921 -15.4921 -6.9003 -6.9003 -6.8988 -6.8988 -3.7491 -3.7491 -3.7464 -3.7464 -3.3481 -3.3481 -3.3201 -3.3201 -3.1933 -3.1933 -3.1679 -3.1679 -1.5163 -1.5163 -1.5085 -1.5085 -1.0463 -1.0463 -1.0416 -1.0416 5.4814 5.4814 5.4844 5.4844 6.1380 6.1380 6.1858 6.1858 k = 0.0641 0.3552 0.3422 ( 5780 PWs) bands (ev): -16.9667 -16.9667 -16.9667 -16.9667 -15.4930 -15.4930 -15.4929 -15.4929 -6.9014 -6.9014 -6.9001 -6.9001 -3.7491 -3.7491 -3.7469 -3.7469 -3.3348 -3.3348 -3.3086 -3.3086 -3.1972 -3.1972 -3.1732 -3.1732 -1.5044 -1.5044 -1.4976 -1.4976 -1.0476 -1.0476 -1.0435 -1.0435 5.4768 5.4768 5.4793 5.4793 6.1506 6.1506 6.1963 6.1963 k = 0.0513 0.3552 0.3422 ( 5780 PWs) bands (ev): -16.9671 -16.9671 -16.9671 -16.9671 -15.4937 -15.4937 -15.4936 -15.4936 -6.9023 -6.9023 -6.9013 -6.9013 -3.7491 -3.7491 -3.7474 -3.7474 -3.3224 -3.3224 -3.2987 -3.2987 -3.2008 -3.2008 -3.1789 -3.1789 -1.4943 -1.4943 -1.4887 -1.4887 -1.0486 -1.0486 -1.0452 -1.0452 5.4731 5.4731 5.4750 5.4750 6.1622 6.1622 6.2041 6.2041 k = 0.0385 0.3552 0.3422 ( 5784 PWs) bands (ev): -16.9674 -16.9674 -16.9674 -16.9674 -15.4942 -15.4942 -15.4941 -15.4941 -6.9030 -6.9030 -6.9022 -6.9022 -3.7491 -3.7491 -3.7478 -3.7478 -3.3110 -3.3110 -3.2911 -3.2911 -3.2035 -3.2035 -3.1848 -3.1848 -1.4861 -1.4861 -1.4819 -1.4819 -1.0493 -1.0493 -1.0467 -1.0467 5.4702 5.4702 5.4716 5.4716 6.1729 6.1729 6.2080 6.2080 k = 0.0256 0.3552 0.3422 ( 5780 PWs) bands (ev): -16.9676 -16.9676 -16.9676 -16.9676 -15.4946 -15.4946 -15.4945 -15.4945 -6.9034 -6.9034 -6.9029 -6.9029 -3.7491 -3.7491 -3.7482 -3.7482 -3.3011 -3.3011 -3.2864 -3.2864 -3.2047 -3.2047 -3.1908 -3.1908 -1.4800 -1.4800 -1.4771 -1.4771 -1.0496 -1.0496 -1.0478 -1.0478 5.4682 5.4682 5.4691 5.4691 6.1826 6.1826 6.2077 6.2077 k = 0.0128 0.3552 0.3422 ( 5780 PWs) bands (ev): -16.9677 -16.9677 -16.9677 -16.9677 -15.4948 -15.4948 -15.4948 -15.4948 -6.9036 -6.9036 -6.9033 -6.9033 -3.7490 -3.7490 -3.7486 -3.7486 -3.2931 -3.2931 -3.2852 -3.2852 -3.2039 -3.2039 -3.1964 -3.1964 -1.4760 -1.4760 -1.4746 -1.4746 -1.0496 -1.0496 -1.0487 -1.0487 5.4670 5.4670 5.4675 5.4675 6.1911 6.1911 6.2041 6.2041 k = 0.0000 0.3552 0.3422 ( 5784 PWs) bands (ev): -16.9678 -16.9678 -16.9678 -16.9678 -15.4948 -15.4948 -15.4948 -15.4948 -6.9036 -6.9036 -6.9036 -6.9036 -3.7488 -3.7488 -3.7488 -3.7488 -3.2876 -3.2876 -3.2876 -3.2876 -3.2009 -3.2009 -3.2009 -3.2009 -1.4742 -1.4742 -1.4742 -1.4742 -1.0494 -1.0494 -1.0494 -1.0494 5.4668 5.4668 5.4668 5.4668 6.1984 6.1984 6.1984 6.1984 k = 0.0000 0.3552 0.3422 ( 5784 PWs) bands (ev): -16.9678 -16.9678 -16.9678 -16.9678 -15.4948 -15.4948 -15.4948 -15.4948 -6.9036 -6.9036 -6.9036 -6.9036 -3.7488 -3.7488 -3.7488 -3.7488 -3.2876 -3.2876 -3.2876 -3.2876 -3.2009 -3.2009 -3.2009 -3.2009 -1.4742 -1.4742 -1.4742 -1.4742 -1.0494 -1.0494 -1.0494 -1.0494 5.4668 5.4668 5.4668 5.4668 6.1984 6.1984 6.1984 6.1984 k = 0.0000 0.3425 0.3422 ( 5784 PWs) bands (ev): -16.9680 -16.9680 -16.9680 -16.9680 -15.4944 -15.4944 -15.4944 -15.4944 -6.9055 -6.9055 -6.9055 -6.9055 -3.7475 -3.7475 -3.7475 -3.7475 -3.2867 -3.2867 -3.2867 -3.2867 -3.2011 -3.2011 -3.2011 -3.2011 -1.4731 -1.4731 -1.4731 -1.4731 -1.0484 -1.0484 -1.0484 -1.0484 5.4638 5.4638 5.4638 5.4638 6.1949 6.1949 6.1949 6.1949 k = 0.0000 0.3298 0.3422 ( 5780 PWs) bands (ev): -16.9687 -16.9687 -16.9687 -16.9687 -15.4932 -15.4932 -15.4932 -15.4932 -6.9112 -6.9112 -6.9112 -6.9112 -3.7436 -3.7436 -3.7436 -3.7436 -3.2840 -3.2840 -3.2840 -3.2840 -3.2016 -3.2016 -3.2016 -3.2016 -1.4698 -1.4698 -1.4698 -1.4698 -1.0456 -1.0456 -1.0456 -1.0456 5.4549 5.4549 5.4549 5.4549 6.1844 6.1844 6.1844 6.1844 k = 0.0000 0.3171 0.3422 ( 5778 PWs) bands (ev): -16.9697 -16.9697 -16.9697 -16.9697 -15.4912 -15.4912 -15.4912 -15.4912 -6.9206 -6.9206 -6.9206 -6.9206 -3.7373 -3.7373 -3.7373 -3.7373 -3.2796 -3.2796 -3.2796 -3.2796 -3.2022 -3.2022 -3.2022 -3.2022 -1.4643 -1.4643 -1.4643 -1.4643 -1.0409 -1.0409 -1.0409 -1.0409 5.4403 5.4403 5.4403 5.4403 6.1661 6.1661 6.1661 6.1661 k = 0.0000 0.3044 0.3422 ( 5782 PWs) bands (ev): -16.9712 -16.9712 -16.9712 -16.9712 -15.4884 -15.4884 -15.4884 -15.4884 -6.9335 -6.9335 -6.9335 -6.9335 -3.7293 -3.7293 -3.7293 -3.7293 -3.2734 -3.2734 -3.2734 -3.2734 -3.2026 -3.2026 -3.2026 -3.2026 -1.4567 -1.4567 -1.4567 -1.4567 -1.0345 -1.0345 -1.0345 -1.0345 5.4203 5.4203 5.4203 5.4203 6.1398 6.1398 6.1398 6.1398 k = 0.0000 0.2917 0.3422 ( 5784 PWs) bands (ev): -16.9731 -16.9731 -16.9731 -16.9731 -15.4849 -15.4849 -15.4849 -15.4849 -6.9495 -6.9495 -6.9495 -6.9495 -3.7200 -3.7200 -3.7200 -3.7200 -3.2660 -3.2660 -3.2660 -3.2660 -3.2018 -3.2018 -3.2018 -3.2018 -1.4471 -1.4471 -1.4471 -1.4471 -1.0264 -1.0264 -1.0264 -1.0264 5.3952 5.3952 5.3952 5.3952 6.1052 6.1052 6.1052 6.1052 k = 0.0000 0.2791 0.3422 ( 5788 PWs) bands (ev): -16.9754 -16.9754 -16.9754 -16.9754 -15.4808 -15.4808 -15.4808 -15.4808 -6.9686 -6.9686 -6.9686 -6.9686 -3.7101 -3.7101 -3.7101 -3.7101 -3.2586 -3.2586 -3.2586 -3.2586 -3.1984 -3.1984 -3.1984 -3.1984 -1.4356 -1.4356 -1.4356 -1.4356 -1.0167 -1.0167 -1.0167 -1.0167 5.3657 5.3657 5.3657 5.3657 6.0631 6.0631 6.0631 6.0631 k = 0.0000 0.2664 0.3422 ( 5780 PWs) bands (ev): -16.9780 -16.9780 -16.9780 -16.9780 -15.4760 -15.4760 -15.4760 -15.4760 -6.9901 -6.9901 -6.9901 -6.9901 -3.7003 -3.7003 -3.7003 -3.7003 -3.2530 -3.2530 -3.2530 -3.2530 -3.1899 -3.1899 -3.1899 -3.1899 -1.4225 -1.4225 -1.4225 -1.4225 -1.0055 -1.0055 -1.0055 -1.0055 5.3323 5.3323 5.3323 5.3323 6.0144 6.0144 6.0144 6.0144 k = 0.0000 0.2537 0.3422 ( 5770 PWs) bands (ev): -16.9809 -16.9809 -16.9809 -16.9809 -15.4706 -15.4706 -15.4706 -15.4706 -7.0139 -7.0139 -7.0139 -7.0139 -3.6913 -3.6913 -3.6913 -3.6913 -3.2509 -3.2509 -3.2509 -3.2509 -3.1745 -3.1745 -3.1745 -3.1745 -1.4078 -1.4078 -1.4078 -1.4078 -0.9930 -0.9930 -0.9930 -0.9930 5.2955 5.2955 5.2955 5.2955 5.9603 5.9603 5.9604 5.9604 k = 0.0000 0.2410 0.3422 ( 5766 PWs) bands (ev): -16.9840 -16.9840 -16.9840 -16.9840 -15.4647 -15.4647 -15.4647 -15.4647 -7.0394 -7.0394 -7.0394 -7.0394 -3.6835 -3.6835 -3.6835 -3.6835 -3.2519 -3.2519 -3.2519 -3.2519 -3.1525 -3.1525 -3.1525 -3.1525 -1.3919 -1.3919 -1.3919 -1.3919 -0.9793 -0.9793 -0.9793 -0.9793 5.2560 5.2560 5.2560 5.2560 5.9019 5.9019 5.9019 5.9019 k = 0.0000 0.2283 0.3422 ( 5778 PWs) bands (ev): -16.9873 -16.9873 -16.9873 -16.9873 -15.4585 -15.4585 -15.4585 -15.4585 -7.0663 -7.0663 -7.0663 -7.0663 -3.6772 -3.6772 -3.6772 -3.6772 -3.2550 -3.2550 -3.2550 -3.2550 -3.1249 -3.1249 -3.1249 -3.1249 -1.3748 -1.3748 -1.3748 -1.3748 -0.9647 -0.9647 -0.9647 -0.9647 5.2145 5.2145 5.2145 5.2145 5.8400 5.8400 5.8400 5.8400 k = 0.0000 0.2156 0.3422 ( 5782 PWs) bands (ev): -16.9908 -16.9908 -16.9908 -16.9908 -15.4519 -15.4519 -15.4519 -15.4519 -7.0943 -7.0943 -7.0943 -7.0943 -3.6725 -3.6725 -3.6725 -3.6725 -3.2594 -3.2594 -3.2594 -3.2594 -3.0927 -3.0927 -3.0927 -3.0927 -1.3568 -1.3568 -1.3568 -1.3568 -0.9492 -0.9492 -0.9492 -0.9492 5.1717 5.1717 5.1717 5.1717 5.7757 5.7757 5.7757 5.7757 k = 0.0000 0.2030 0.3422 ( 5774 PWs) bands (ev): -16.9944 -16.9944 -16.9944 -16.9944 -15.4451 -15.4451 -15.4451 -15.4451 -7.1227 -7.1227 -7.1227 -7.1227 -3.6695 -3.6695 -3.6695 -3.6695 -3.2645 -3.2645 -3.2645 -3.2645 -3.0570 -3.0570 -3.0570 -3.0570 -1.3382 -1.3382 -1.3382 -1.3382 -0.9331 -0.9331 -0.9331 -0.9331 5.1281 5.1281 5.1281 5.1281 5.7097 5.7097 5.7097 5.7097 k = 0.0000 0.1903 0.3422 ( 5780 PWs) bands (ev): -16.9981 -16.9981 -16.9981 -16.9981 -15.4381 -15.4381 -15.4381 -15.4381 -7.1514 -7.1514 -7.1514 -7.1514 -3.6680 -3.6680 -3.6680 -3.6680 -3.2702 -3.2702 -3.2702 -3.2702 -3.0185 -3.0185 -3.0185 -3.0185 -1.3191 -1.3191 -1.3191 -1.3191 -0.9166 -0.9166 -0.9166 -0.9166 5.0843 5.0843 5.0843 5.0843 5.6428 5.6428 5.6428 5.6428 k = 0.0000 0.1776 0.3422 ( 5788 PWs) bands (ev): -17.0018 -17.0018 -17.0018 -17.0018 -15.4310 -15.4310 -15.4310 -15.4310 -7.1800 -7.1800 -7.1800 -7.1800 -3.6678 -3.6678 -3.6678 -3.6678 -3.2761 -3.2761 -3.2761 -3.2761 -2.9780 -2.9780 -2.9780 -2.9780 -1.2999 -1.2999 -1.2999 -1.2999 -0.8999 -0.8999 -0.8999 -0.8999 5.0411 5.0411 5.0411 5.0411 5.5757 5.5757 5.5757 5.5757 k = 0.0000 0.1649 0.3422 ( 5794 PWs) bands (ev): -17.0055 -17.0055 -17.0055 -17.0055 -15.4240 -15.4240 -15.4240 -15.4240 -7.2080 -7.2080 -7.2080 -7.2080 -3.6687 -3.6687 -3.6687 -3.6687 -3.2820 -3.2820 -3.2820 -3.2820 -2.9364 -2.9364 -2.9364 -2.9364 -1.2808 -1.2808 -1.2808 -1.2808 -0.8832 -0.8832 -0.8832 -0.8832 4.9989 4.9989 4.9989 4.9989 5.5091 5.5091 5.5091 5.5091 k = 0.0000 0.1522 0.3422 ( 5780 PWs) bands (ev): -17.0090 -17.0090 -17.0090 -17.0090 -15.4170 -15.4170 -15.4170 -15.4170 -7.2352 -7.2352 -7.2352 -7.2352 -3.6704 -3.6704 -3.6704 -3.6704 -3.2880 -3.2880 -3.2880 -3.2880 -2.8945 -2.8945 -2.8945 -2.8945 -1.2619 -1.2619 -1.2619 -1.2619 -0.8667 -0.8667 -0.8667 -0.8667 4.9582 4.9582 4.9582 4.9582 5.4438 5.4438 5.4438 5.4438 k = 0.0000 0.1395 0.3422 ( 5788 PWs) bands (ev): -17.0125 -17.0125 -17.0125 -17.0125 -15.4103 -15.4103 -15.4103 -15.4103 -7.2613 -7.2613 -7.2613 -7.2613 -3.6727 -3.6727 -3.6727 -3.6727 -3.2938 -3.2938 -3.2938 -3.2938 -2.8528 -2.8528 -2.8528 -2.8528 -1.2437 -1.2437 -1.2437 -1.2437 -0.8506 -0.8506 -0.8506 -0.8506 4.9197 4.9197 4.9197 4.9197 5.3802 5.3802 5.3802 5.3802 k = 0.0000 0.1268 0.3422 ( 5788 PWs) bands (ev): -17.0158 -17.0158 -17.0158 -17.0158 -15.4039 -15.4039 -15.4039 -15.4039 -7.2860 -7.2860 -7.2860 -7.2860 -3.6754 -3.6754 -3.6754 -3.6754 -3.2993 -3.2993 -3.2993 -3.2993 -2.8122 -2.8122 -2.8122 -2.8122 -1.2261 -1.2261 -1.2261 -1.2261 -0.8351 -0.8351 -0.8351 -0.8351 4.8836 4.8836 4.8836 4.8836 5.3191 5.3191 5.3191 5.3191 k = 0.0000 0.1142 0.3422 ( 5788 PWs) bands (ev): -17.0190 -17.0190 -17.0190 -17.0190 -15.3977 -15.3977 -15.3977 -15.3977 -7.3091 -7.3091 -7.3091 -7.3091 -3.6784 -3.6784 -3.6784 -3.6784 -3.3046 -3.3046 -3.3046 -3.3046 -2.7733 -2.7733 -2.7733 -2.7733 -1.2096 -1.2096 -1.2096 -1.2096 -0.8204 -0.8204 -0.8204 -0.8204 4.8504 4.8504 4.8504 4.8504 5.2611 5.2611 5.2611 5.2611 k = 0.0000 0.1015 0.3422 ( 5796 PWs) bands (ev): -17.0218 -17.0218 -17.0218 -17.0218 -15.3921 -15.3921 -15.3921 -15.3921 -7.3304 -7.3304 -7.3304 -7.3304 -3.6815 -3.6815 -3.6815 -3.6815 -3.3095 -3.3095 -3.3095 -3.3095 -2.7367 -2.7367 -2.7367 -2.7367 -1.1942 -1.1942 -1.1942 -1.1942 -0.8067 -0.8067 -0.8067 -0.8067 4.8204 4.8204 4.8204 4.8204 5.2068 5.2068 5.2068 5.2068 k = 0.0000 0.0888 0.3422 ( 5788 PWs) bands (ev): -17.0245 -17.0245 -17.0245 -17.0245 -15.3869 -15.3869 -15.3869 -15.3869 -7.3496 -7.3496 -7.3496 -7.3496 -3.6845 -3.6845 -3.6845 -3.6845 -3.3139 -3.3139 -3.3139 -3.3139 -2.7029 -2.7029 -2.7029 -2.7029 -1.1802 -1.1802 -1.1802 -1.1802 -0.7942 -0.7942 -0.7942 -0.7942 4.7939 4.7939 4.7939 4.7939 5.1568 5.1568 5.1568 5.1568 k = 0.0000 0.0761 0.3422 ( 5796 PWs) bands (ev): -17.0268 -17.0268 -17.0268 -17.0268 -15.3823 -15.3823 -15.3823 -15.3823 -7.3666 -7.3666 -7.3666 -7.3666 -3.6873 -3.6873 -3.6873 -3.6873 -3.3179 -3.3179 -3.3179 -3.3179 -2.6726 -2.6726 -2.6726 -2.6726 -1.1677 -1.1677 -1.1677 -1.1677 -0.7830 -0.7830 -0.7830 -0.7830 4.7711 4.7711 4.7711 4.7711 5.1116 5.1116 5.1116 5.1116 k = 0.0000 0.0634 0.3422 ( 5798 PWs) bands (ev): -17.0288 -17.0288 -17.0288 -17.0288 -15.3783 -15.3783 -15.3783 -15.3783 -7.3812 -7.3812 -7.3812 -7.3812 -3.6898 -3.6898 -3.6898 -3.6898 -3.3213 -3.3213 -3.3213 -3.3213 -2.6461 -2.6461 -2.6461 -2.6461 -1.1569 -1.1569 -1.1569 -1.1569 -0.7733 -0.7733 -0.7733 -0.7733 4.7520 4.7520 4.7520 4.7520 5.0719 5.0719 5.0719 5.0719 k = 0.0000 0.0507 0.3422 ( 5798 PWs) bands (ev): -17.0305 -17.0305 -17.0305 -17.0305 -15.3749 -15.3749 -15.3749 -15.3749 -7.3933 -7.3933 -7.3933 -7.3933 -3.6920 -3.6920 -3.6920 -3.6920 -3.3241 -3.3241 -3.3241 -3.3241 -2.6238 -2.6238 -2.6238 -2.6238 -1.1478 -1.1478 -1.1478 -1.1478 -0.7652 -0.7652 -0.7652 -0.7652 4.7366 4.7366 4.7366 4.7366 5.0384 5.0384 5.0384 5.0384 k = 0.0000 0.0381 0.3422 ( 5808 PWs) bands (ev): -17.0318 -17.0318 -17.0318 -17.0318 -15.3723 -15.3723 -15.3723 -15.3723 -7.4029 -7.4029 -7.4029 -7.4029 -3.6938 -3.6938 -3.6938 -3.6938 -3.3264 -3.3264 -3.3264 -3.3264 -2.6061 -2.6061 -2.6061 -2.6061 -1.1407 -1.1407 -1.1407 -1.1407 -0.7587 -0.7587 -0.7587 -0.7587 4.7249 4.7249 4.7249 4.7249 5.0115 5.0115 5.0115 5.0115 k = 0.0000 0.0254 0.3422 ( 5800 PWs) bands (ev): -17.0328 -17.0328 -17.0328 -17.0328 -15.3704 -15.3704 -15.3704 -15.3704 -7.4097 -7.4097 -7.4097 -7.4097 -3.6951 -3.6951 -3.6951 -3.6951 -3.3280 -3.3280 -3.3280 -3.3280 -2.5933 -2.5933 -2.5933 -2.5933 -1.1355 -1.1355 -1.1355 -1.1355 -0.7541 -0.7541 -0.7541 -0.7541 4.7167 4.7167 4.7167 4.7167 4.9918 4.9918 4.9918 4.9918 k = 0.0000 0.0127 0.3422 ( 5800 PWs) bands (ev): -17.0334 -17.0334 -17.0334 -17.0334 -15.3692 -15.3692 -15.3692 -15.3692 -7.4139 -7.4139 -7.4139 -7.4139 -3.6958 -3.6958 -3.6958 -3.6958 -3.3290 -3.3290 -3.3290 -3.3290 -2.5855 -2.5855 -2.5855 -2.5855 -1.1324 -1.1324 -1.1324 -1.1324 -0.7512 -0.7512 -0.7512 -0.7512 4.7119 4.7119 4.7119 4.7119 4.9798 4.9798 4.9798 4.9798 k = 0.0000 0.0000 0.3422 ( 5810 PWs) bands (ev): -17.0336 -17.0336 -17.0336 -17.0336 -15.3688 -15.3688 -15.3688 -15.3688 -7.4153 -7.4153 -7.4153 -7.4153 -3.6961 -3.6961 -3.6961 -3.6961 -3.3293 -3.3293 -3.3293 -3.3293 -2.5829 -2.5829 -2.5829 -2.5829 -1.1314 -1.1314 -1.1314 -1.1314 -0.7503 -0.7503 -0.7503 -0.7503 4.7103 4.7103 4.7103 4.7103 4.9758 4.9758 4.9758 4.9758 k = 0.0000 0.3552-0.0000 ( 5828 PWs) bands (ev): -17.0399 -17.0399 -16.8943 -16.8943 -15.5801 -15.5801 -15.4080 -15.4080 -6.9970 -6.9970 -6.7856 -6.7856 -3.9291 -3.9291 -3.5272 -3.5272 -3.4894 -3.4894 -3.3715 -3.3715 -3.1873 -3.1873 -3.0222 -3.0222 -1.9324 -1.9324 -1.2751 -1.2751 -0.9641 -0.9641 -0.6723 -0.6723 5.4097 5.4097 5.7396 5.7396 5.8956 5.8956 6.1632 6.1632 k = 0.0000 0.3552 0.0127 ( 5828 PWs) bands (ev): -17.0398 -17.0398 -16.8944 -16.8944 -15.5800 -15.5800 -15.4082 -15.4082 -6.9969 -6.9969 -6.7858 -6.7858 -3.9287 -3.9287 -3.5281 -3.5281 -3.4892 -3.4892 -3.3713 -3.3713 -3.1868 -3.1868 -3.0223 -3.0223 -1.9320 -1.9320 -1.2748 -1.2748 -0.9648 -0.9648 -0.6732 -0.6732 5.4091 5.4091 5.7412 5.7412 5.8944 5.8944 6.1630 6.1630 k = 0.0000 0.3552 0.0253 ( 5820 PWs) bands (ev): -17.0394 -17.0394 -16.8948 -16.8948 -15.5796 -15.5796 -15.4086 -15.4086 -6.9965 -6.9965 -6.7865 -6.7865 -3.9274 -3.9274 -3.5308 -3.5308 -3.4884 -3.4884 -3.3705 -3.3705 -3.1854 -3.1854 -3.0228 -3.0228 -1.9307 -1.9307 -1.2737 -1.2737 -0.9668 -0.9668 -0.6760 -0.6760 5.4074 5.4074 5.7457 5.7457 5.8908 5.8908 6.1627 6.1627 k = 0.0000 0.3552 0.0380 ( 5824 PWs) bands (ev): -17.0388 -17.0388 -16.8954 -16.8954 -15.5788 -15.5788 -15.4094 -15.4094 -6.9958 -6.9958 -6.7876 -6.7876 -3.9252 -3.9252 -3.5351 -3.5351 -3.4872 -3.4872 -3.3693 -3.3693 -3.1831 -3.1831 -3.0237 -3.0237 -1.9287 -1.9287 -1.2721 -1.2721 -0.9701 -0.9701 -0.6807 -0.6807 5.4047 5.4047 5.7528 5.7528 5.8852 5.8852 6.1624 6.1624 k = 0.0000 0.3552 0.0507 ( 5816 PWs) bands (ev): -17.0380 -17.0380 -16.8963 -16.8963 -15.5778 -15.5778 -15.4104 -15.4104 -6.9948 -6.9948 -6.7891 -6.7891 -3.9222 -3.9222 -3.5408 -3.5408 -3.4856 -3.4856 -3.3676 -3.3676 -3.1802 -3.1802 -3.0250 -3.0250 -1.9257 -1.9257 -1.2697 -1.2697 -0.9748 -0.9748 -0.6871 -0.6871 5.4012 5.4012 5.7620 5.7620 5.8781 5.8781 6.1623 6.1623 k = 0.0000 0.3552 0.0634 ( 5802 PWs) bands (ev): -17.0369 -17.0369 -16.8974 -16.8974 -15.5766 -15.5766 -15.4117 -15.4117 -6.9936 -6.9936 -6.7911 -6.7911 -3.9184 -3.9184 -3.5478 -3.5478 -3.4836 -3.4836 -3.3653 -3.3653 -3.1770 -3.1770 -3.0265 -3.0265 -1.9217 -1.9217 -1.2667 -1.2667 -0.9809 -0.9809 -0.6952 -0.6952 5.3973 5.3973 5.7720 5.7720 5.8705 5.8705 6.1625 6.1625 k = 0.0000 0.3552 0.0760 ( 5806 PWs) bands (ev): -17.0356 -17.0356 -16.8988 -16.8988 -15.5750 -15.5750 -15.4133 -15.4133 -6.9920 -6.9920 -6.7935 -6.7935 -3.9138 -3.9138 -3.5557 -3.5557 -3.4811 -3.4811 -3.3626 -3.3626 -3.1736 -3.1736 -3.0285 -3.0285 -1.9167 -1.9167 -1.2631 -1.2631 -0.9884 -0.9884 -0.7050 -0.7050 5.3932 5.3932 5.7809 5.7809 5.8645 5.8645 6.1630 6.1630 k = 0.0000 0.3552 0.0887 ( 5804 PWs) bands (ev): -17.0340 -17.0340 -16.9004 -16.9004 -15.5732 -15.5732 -15.4152 -15.4152 -6.9902 -6.9902 -6.7963 -6.7963 -3.9085 -3.9085 -3.5645 -3.5645 -3.4782 -3.4782 -3.3594 -3.3594 -3.1704 -3.1704 -3.0309 -3.0309 -1.9106 -1.9106 -1.2588 -1.2588 -0.9973 -0.9973 -0.7162 -0.7162 5.3891 5.3891 5.7854 5.7854 5.8630 5.8630 6.1638 6.1638 k = 0.0000 0.3552 0.1014 ( 5808 PWs) bands (ev): -17.0323 -17.0323 -16.9022 -16.9022 -15.5711 -15.5711 -15.4173 -15.4173 -6.9882 -6.9882 -6.7994 -6.7994 -3.9025 -3.9025 -3.5738 -3.5738 -3.4749 -3.4749 -3.3556 -3.3556 -3.1676 -3.1676 -3.0337 -3.0337 -1.9031 -1.9031 -1.2538 -1.2538 -1.0077 -1.0077 -0.7289 -0.7289 5.3852 5.3852 5.7826 5.7826 5.8692 5.8692 6.1650 6.1650 k = 0.0000 0.3552 0.1141 ( 5800 PWs) bands (ev): -17.0303 -17.0303 -16.9042 -16.9042 -15.5688 -15.5688 -15.4197 -15.4197 -6.9858 -6.9858 -6.8030 -6.8030 -3.8959 -3.8959 -3.5836 -3.5836 -3.4710 -3.4710 -3.3514 -3.3514 -3.1654 -3.1654 -3.0370 -3.0370 -1.8943 -1.8943 -1.2482 -1.2482 -1.0195 -1.0195 -0.7428 -0.7428 5.3818 5.3818 5.7731 5.7731 5.8822 5.8822 6.1665 6.1665 k = 0.0000 0.3552 0.1267 ( 5792 PWs) bands (ev): -17.0281 -17.0281 -16.9065 -16.9065 -15.5662 -15.5662 -15.4224 -15.4224 -6.9832 -6.9832 -6.8068 -6.8068 -3.8888 -3.8888 -3.5937 -3.5937 -3.4665 -3.4665 -3.3466 -3.3466 -3.1639 -3.1639 -3.0408 -3.0408 -1.8839 -1.8839 -1.2419 -1.2419 -1.0329 -1.0329 -0.7578 -0.7578 5.3790 5.3790 5.7593 5.7593 5.8995 5.8995 6.1683 6.1683 k = 0.0000 0.3552 0.1394 ( 5776 PWs) bands (ev): -17.0257 -17.0257 -16.9089 -16.9089 -15.5634 -15.5634 -15.4253 -15.4253 -6.9804 -6.9804 -6.8110 -6.8110 -3.8813 -3.8813 -3.6040 -3.6040 -3.4614 -3.4614 -3.3414 -3.3414 -3.1633 -3.1633 -3.0452 -3.0452 -1.8720 -1.8720 -1.2351 -1.2351 -1.0478 -1.0478 -0.7738 -0.7738 5.3768 5.3768 5.7431 5.7431 5.9193 5.9193 6.1703 6.1703 k = 0.0000 0.3552 0.1521 ( 5786 PWs) bands (ev): -17.0231 -17.0231 -16.9116 -16.9116 -15.5603 -15.5603 -15.4285 -15.4285 -6.9772 -6.9772 -6.8156 -6.8156 -3.8733 -3.8733 -3.6143 -3.6143 -3.4556 -3.4556 -3.3358 -3.3358 -3.1637 -3.1637 -3.0503 -3.0503 -1.8585 -1.8585 -1.2276 -1.2276 -1.0643 -1.0643 -0.7905 -0.7905 5.3754 5.3754 5.7255 5.7255 5.9404 5.9404 6.1726 6.1726 k = 0.0000 0.3552 0.1648 ( 5786 PWs) bands (ev): -17.0204 -17.0204 -16.9145 -16.9145 -15.5570 -15.5570 -15.4318 -15.4318 -6.9739 -6.9739 -6.8204 -6.8204 -3.8651 -3.8651 -3.6247 -3.6247 -3.4491 -3.4491 -3.3297 -3.3297 -3.1651 -3.1651 -3.0561 -3.0561 -1.8432 -1.8432 -1.2195 -1.2195 -1.0824 -1.0824 -0.8078 -0.8078 5.3749 5.3749 5.7071 5.7071 5.9622 5.9622 6.1751 6.1751 k = 0.0000 0.3552 0.1774 ( 5790 PWs) bands (ev): -17.0174 -17.0174 -16.9175 -16.9175 -15.5535 -15.5535 -15.4354 -15.4354 -6.9702 -6.9702 -6.8254 -6.8254 -3.8566 -3.8566 -3.6349 -3.6349 -3.4418 -3.4418 -3.3232 -3.3232 -3.1676 -3.1676 -3.0627 -3.0627 -1.8262 -1.8262 -1.2108 -1.2108 -1.1021 -1.1021 -0.8256 -0.8256 5.3753 5.3753 5.6882 5.6882 5.9843 5.9843 6.1779 6.1779 k = 0.0000 0.3552 0.1901 ( 5790 PWs) bands (ev): -17.0143 -17.0143 -16.9207 -16.9207 -15.5498 -15.5498 -15.4392 -15.4392 -6.9663 -6.9663 -6.8308 -6.8308 -3.8480 -3.8480 -3.6449 -3.6449 -3.4337 -3.4337 -3.3163 -3.3163 -3.1710 -3.1710 -3.0701 -3.0701 -1.8074 -1.8074 -1.2016 -1.2016 -1.1234 -1.1234 -0.8436 -0.8436 5.3766 5.3766 5.6691 5.6691 6.0065 6.0065 6.1808 6.1808 k = 0.0000 0.3552 0.2028 ( 5802 PWs) bands (ev): -17.0110 -17.0110 -16.9241 -16.9241 -15.5459 -15.5459 -15.4432 -15.4432 -6.9622 -6.9622 -6.8363 -6.8363 -3.8393 -3.8393 -3.6548 -3.6548 -3.4249 -3.4249 -3.3090 -3.3090 -3.1755 -3.1755 -3.0784 -3.0784 -1.7869 -1.7869 -1.1920 -1.1920 -1.1462 -1.1462 -0.8618 -0.8618 5.3788 5.3788 5.6499 5.6499 6.0283 6.0283 6.1838 6.1838 k = 0.0000 0.3552 0.2155 ( 5802 PWs) bands (ev): -17.0076 -17.0076 -16.9276 -16.9276 -15.5419 -15.5419 -15.4473 -15.4473 -6.9578 -6.9578 -6.8420 -6.8420 -3.8306 -3.8306 -3.6644 -3.6644 -3.4152 -3.4152 -3.3014 -3.3014 -3.1808 -3.1808 -3.0876 -3.0876 -1.7647 -1.7647 -1.1832 -1.1832 -1.1690 -1.1690 -0.8799 -0.8799 5.3820 5.3820 5.6309 5.6309 6.0497 6.0497 6.1870 6.1870 k = 0.0000 0.3552 0.2281 ( 5798 PWs) bands (ev): -17.0040 -17.0040 -16.9312 -16.9312 -15.5377 -15.5377 -15.4516 -15.4516 -6.9532 -6.9532 -6.8478 -6.8478 -3.8219 -3.8219 -3.6738 -3.6738 -3.4048 -3.4048 -3.2935 -3.2935 -3.1871 -3.1871 -3.0975 -3.0975 -1.7409 -1.7409 -1.1982 -1.1982 -1.1690 -1.1690 -0.8980 -0.8980 5.3862 5.3862 5.6122 5.6122 6.0705 6.0705 6.1903 6.1903 k = 0.0000 0.3552 0.2408 ( 5794 PWs) bands (ev): -17.0003 -17.0003 -16.9350 -16.9350 -15.5333 -15.5333 -15.4561 -15.4561 -6.9484 -6.9484 -6.8538 -6.8538 -3.8134 -3.8134 -3.6829 -3.6829 -3.3935 -3.3935 -3.2853 -3.2853 -3.1941 -3.1941 -3.1081 -3.1081 -1.7156 -1.7156 -1.2250 -1.2250 -1.1580 -1.1580 -0.9160 -0.9160 5.3914 5.3914 5.5937 5.5937 6.0905 6.0905 6.1936 6.1936 k = 0.0000 0.3552 0.2535 ( 5792 PWs) bands (ev): -16.9965 -16.9965 -16.9388 -16.9388 -15.5288 -15.5288 -15.4606 -15.4606 -6.9434 -6.9434 -6.8600 -6.8600 -3.8049 -3.8049 -3.6918 -3.6918 -3.3816 -3.3816 -3.2770 -3.2770 -3.2019 -3.2019 -3.1192 -3.1192 -1.6889 -1.6889 -1.2534 -1.2534 -1.1462 -1.1462 -0.9337 -0.9337 5.3976 5.3976 5.5757 5.5757 6.1095 6.1095 6.1970 6.1970 k = 0.0000 0.3552 0.2661 ( 5792 PWs) bands (ev): -16.9926 -16.9926 -16.9428 -16.9428 -15.5242 -15.5242 -15.4653 -15.4653 -6.9382 -6.9382 -6.8661 -6.8661 -3.7966 -3.7966 -3.7005 -3.7005 -3.3690 -3.3690 -3.2687 -3.2687 -3.2102 -3.2102 -3.1308 -3.1308 -1.6609 -1.6609 -1.2830 -1.2830 -1.1337 -1.1337 -0.9512 -0.9512 5.4047 5.4047 5.5582 5.5582 6.1273 6.1273 6.2002 6.2002 k = 0.0000 0.3552 0.2788 ( 5784 PWs) bands (ev): -16.9886 -16.9886 -16.9468 -16.9468 -15.5194 -15.5194 -15.4701 -15.4701 -6.9328 -6.9328 -6.8724 -6.8724 -3.7883 -3.7883 -3.7089 -3.7089 -3.3559 -3.3559 -3.2609 -3.2609 -3.2186 -3.2186 -3.1428 -3.1428 -1.6317 -1.6317 -1.3135 -1.3135 -1.1208 -1.1208 -0.9684 -0.9684 5.4128 5.4128 5.5413 5.5413 6.1437 6.1437 6.2030 6.2030 k = 0.0000 0.3552 0.2915 ( 5788 PWs) bands (ev): -16.9845 -16.9845 -16.9509 -16.9509 -15.5146 -15.5146 -15.4750 -15.4750 -6.9272 -6.9272 -6.8787 -6.8787 -3.7803 -3.7803 -3.7171 -3.7171 -3.3424 -3.3424 -3.2552 -3.2552 -3.2253 -3.2253 -3.1548 -3.1548 -1.6015 -1.6015 -1.3448 -1.3448 -1.1073 -1.1073 -0.9853 -0.9853 5.4218 5.4218 5.5250 5.5250 6.1586 6.1586 6.2052 6.2052 k = 0.0000 0.3552 0.3042 ( 5796 PWs) bands (ev): -16.9804 -16.9804 -16.9551 -16.9551 -15.5098 -15.5098 -15.4799 -15.4799 -6.9215 -6.9215 -6.8850 -6.8850 -3.7723 -3.7723 -3.7252 -3.7252 -3.3286 -3.3286 -3.2559 -3.2559 -3.2261 -3.2261 -3.1667 -3.1667 -1.5705 -1.5705 -1.3767 -1.3767 -1.0935 -1.0935 -1.0018 -1.0018 5.4317 5.4317 5.5093 5.5093 6.1716 6.1716 6.2062 6.2062 k = 0.0000 0.3552 0.3168 ( 5786 PWs) bands (ev): -16.9762 -16.9762 -16.9593 -16.9593 -15.5048 -15.5048 -15.4848 -15.4848 -6.9157 -6.9157 -6.8912 -6.8912 -3.7644 -3.7644 -3.7332 -3.7332 -3.3147 -3.3147 -3.2637 -3.2637 -3.2202 -3.2202 -3.1785 -3.1785 -1.5388 -1.5388 -1.4091 -1.4091 -1.0792 -1.0792 -1.0180 -1.0180 5.4425 5.4425 5.4944 5.4944 6.1827 6.1827 6.2056 6.2056 k = 0.0000 0.3552 0.3295 ( 5784 PWs) bands (ev): -16.9720 -16.9720 -16.9635 -16.9635 -15.4998 -15.4998 -15.4898 -15.4898 -6.9097 -6.9097 -6.8974 -6.8974 -3.7566 -3.7566 -3.7410 -3.7410 -3.3010 -3.3010 -3.2749 -3.2749 -3.2112 -3.2112 -3.1900 -3.1900 -1.5067 -1.5067 -1.4416 -1.4416 -1.0645 -1.0645 -1.0339 -1.0339 5.4542 5.4542 5.4802 5.4802 6.1916 6.1916 6.2031 6.2031 k = 0.0000 0.3552 0.3422 ( 5784 PWs) bands (ev): -16.9678 -16.9678 -16.9678 -16.9678 -15.4948 -15.4948 -15.4948 -15.4948 -6.9036 -6.9036 -6.9036 -6.9036 -3.7488 -3.7488 -3.7488 -3.7488 -3.2876 -3.2876 -3.2876 -3.2876 -3.2009 -3.2009 -3.2009 -3.2009 -1.4742 -1.4742 -1.4742 -1.4742 -1.0494 -1.0494 -1.0494 -1.0494 5.4668 5.4668 5.4668 5.4668 6.1984 6.1984 6.1984 6.1984 k = 0.5000-0.0000 0.3422 ( 5832 PWs) bands (ev): -17.0036 -17.0036 -17.0036 -17.0036 -15.3261 -15.3261 -15.3261 -15.3261 -7.3360 -7.3360 -7.3360 -7.3360 -4.2618 -4.2618 -4.2618 -4.2618 -3.1501 -3.1501 -3.1501 -3.1501 -2.5644 -2.5644 -2.5644 -2.5644 -1.4372 -1.4372 -1.4372 -1.4372 -1.0417 -1.0417 -1.0417 -1.0417 4.8414 4.8414 4.8414 4.8414 4.9301 4.9301 4.9301 4.9301 k = 0.5000-0.0000 0.3295 ( 5828 PWs) bands (ev): -17.0036 -17.0036 -17.0036 -17.0036 -15.3261 -15.3261 -15.3261 -15.3261 -7.3361 -7.3361 -7.3360 -7.3360 -4.2612 -4.2612 -4.2608 -4.2608 -3.1516 -3.1516 -3.1506 -3.1506 -2.5647 -2.5647 -2.5640 -2.5640 -1.4371 -1.4371 -1.4370 -1.4370 -1.0416 -1.0416 -1.0416 -1.0416 4.8403 4.8403 4.8425 4.8425 4.9281 4.9281 4.9308 4.9308 k = 0.5000-0.0000 0.3168 ( 5832 PWs) bands (ev): -17.0036 -17.0036 -17.0036 -17.0036 -15.3261 -15.3261 -15.3261 -15.3261 -7.3361 -7.3361 -7.3361 -7.3361 -4.2591 -4.2591 -4.2584 -4.2584 -3.1551 -3.1551 -3.1532 -3.1532 -2.5649 -2.5649 -2.5634 -2.5634 -1.4366 -1.4366 -1.4364 -1.4364 -1.0413 -1.0413 -1.0413 -1.0413 4.8392 4.8392 4.8435 4.8435 4.9250 4.9250 4.9305 4.9305 k = 0.5000-0.0000 0.3042 ( 5820 PWs) bands (ev): -17.0036 -17.0036 -17.0036 -17.0036 -15.3261 -15.3261 -15.3261 -15.3261 -7.3362 -7.3362 -7.3362 -7.3362 -4.2556 -4.2556 -4.2546 -4.2546 -3.1606 -3.1606 -3.1578 -3.1578 -2.5649 -2.5649 -2.5628 -2.5628 -1.4356 -1.4356 -1.4355 -1.4355 -1.0408 -1.0408 -1.0407 -1.0407 4.8378 4.8378 4.8445 4.8445 4.9207 4.9207 4.9292 4.9292 k = 0.5000-0.0000 0.2915 ( 5812 PWs) bands (ev): -17.0036 -17.0036 -17.0036 -17.0036 -15.3261 -15.3261 -15.3261 -15.3261 -7.3364 -7.3364 -7.3363 -7.3363 -4.2505 -4.2505 -4.2492 -4.2492 -3.1681 -3.1681 -3.1644 -3.1644 -2.5648 -2.5648 -2.5620 -2.5620 -1.4344 -1.4344 -1.4341 -1.4341 -1.0401 -1.0401 -1.0400 -1.0400 4.8362 4.8362 4.8455 4.8455 4.9154 4.9154 4.9271 4.9271 k = 0.5000-0.0000 0.2788 ( 5810 PWs) bands (ev): -17.0036 -17.0036 -17.0036 -17.0036 -15.3261 -15.3261 -15.3261 -15.3261 -7.3366 -7.3366 -7.3364 -7.3364 -4.2441 -4.2441 -4.2424 -4.2424 -3.1775 -3.1775 -3.1729 -3.1729 -2.5646 -2.5646 -2.5612 -2.5612 -1.4328 -1.4328 -1.4325 -1.4325 -1.0392 -1.0392 -1.0391 -1.0391 4.8340 4.8340 4.8463 4.8463 4.9092 4.9092 4.9245 4.9245 k = 0.5000-0.0000 0.2661 ( 5810 PWs) bands (ev): -17.0037 -17.0037 -17.0037 -17.0037 -15.3261 -15.3261 -15.3261 -15.3261 -7.3368 -7.3368 -7.3366 -7.3366 -4.2362 -4.2362 -4.2342 -4.2342 -3.1886 -3.1886 -3.1833 -3.1833 -2.5642 -2.5642 -2.5604 -2.5604 -1.4308 -1.4308 -1.4305 -1.4305 -1.0381 -1.0381 -1.0381 -1.0381 4.8312 4.8312 4.8467 4.8467 4.9024 4.9024 4.9215 4.9215 k = 0.5000-0.0000 0.2535 ( 5802 PWs) bands (ev): -17.0037 -17.0037 -17.0037 -17.0037 -15.3261 -15.3261 -15.3261 -15.3261 -7.3370 -7.3370 -7.3368 -7.3368 -4.2269 -4.2269 -4.2246 -4.2246 -3.2015 -3.2015 -3.1955 -3.1955 -2.5638 -2.5638 -2.5595 -2.5595 -1.4286 -1.4286 -1.4282 -1.4282 -1.0369 -1.0369 -1.0369 -1.0369 4.8275 4.8275 4.8463 4.8463 4.8956 4.8956 4.9185 4.9185 k = 0.5000-0.0000 0.2408 ( 5806 PWs) bands (ev): -17.0037 -17.0037 -17.0037 -17.0037 -15.3262 -15.3262 -15.3262 -15.3262 -7.3373 -7.3373 -7.3370 -7.3370 -4.2163 -4.2163 -4.2137 -4.2137 -3.2161 -3.2161 -3.2095 -3.2095 -2.5633 -2.5633 -2.5587 -2.5587 -1.4261 -1.4261 -1.4256 -1.4256 -1.0356 -1.0356 -1.0355 -1.0355 4.8227 4.8227 4.8444 4.8444 4.8894 4.8894 4.9158 4.9158 k = 0.5000-0.0000 0.2281 ( 5806 PWs) bands (ev): -17.0037 -17.0037 -17.0037 -17.0037 -15.3262 -15.3262 -15.3262 -15.3262 -7.3375 -7.3375 -7.3373 -7.3373 -4.2043 -4.2043 -4.2014 -4.2014 -3.2322 -3.2322 -3.2250 -3.2250 -2.5627 -2.5627 -2.5578 -2.5578 -1.4234 -1.4234 -1.4229 -1.4229 -1.0341 -1.0341 -1.0340 -1.0340 4.8167 4.8167 4.8403 4.8403 4.8849 4.8849 4.9137 4.9137 k = 0.5000-0.0000 0.2155 ( 5806 PWs) bands (ev): -17.0037 -17.0037 -17.0037 -17.0037 -15.3262 -15.3262 -15.3262 -15.3262 -7.3378 -7.3378 -7.3376 -7.3376 -4.1911 -4.1911 -4.1879 -4.1879 -3.2497 -3.2497 -3.2421 -3.2421 -2.5621 -2.5621 -2.5570 -2.5570 -1.4204 -1.4204 -1.4199 -1.4199 -1.0325 -1.0325 -1.0325 -1.0325 4.8095 4.8095 4.8334 4.8334 4.8826 4.8826 4.9123 4.9123 k = 0.5000-0.0000 0.2028 ( 5810 PWs) bands (ev): -17.0038 -17.0038 -17.0038 -17.0038 -15.3262 -15.3262 -15.3262 -15.3262 -7.3381 -7.3381 -7.3379 -7.3379 -4.1766 -4.1766 -4.1732 -4.1732 -3.2686 -3.2686 -3.2606 -3.2606 -2.5614 -2.5614 -2.5562 -2.5562 -1.4173 -1.4173 -1.4167 -1.4167 -1.0309 -1.0309 -1.0308 -1.0308 4.8010 4.8010 4.8241 4.8241 4.8824 4.8824 4.9117 4.9117 k = 0.5000-0.0000 0.1901 ( 5810 PWs) bands (ev): -17.0038 -17.0038 -17.0038 -17.0038 -15.3263 -15.3263 -15.3263 -15.3263 -7.3384 -7.3384 -7.3382 -7.3382 -4.1610 -4.1610 -4.1574 -4.1574 -3.2886 -3.2886 -3.2803 -3.2803 -2.5607 -2.5607 -2.5555 -2.5555 -1.4141 -1.4141 -1.4135 -1.4135 -1.0292 -1.0292 -1.0291 -1.0291 4.7916 4.7916 4.8131 4.8131 4.8836 4.8836 4.9118 4.9118 k = 0.5000-0.0000 0.1774 ( 5802 PWs) bands (ev): -17.0038 -17.0038 -17.0038 -17.0038 -15.3263 -15.3263 -15.3263 -15.3263 -7.3387 -7.3387 -7.3385 -7.3385 -4.1444 -4.1444 -4.1405 -4.1405 -3.3097 -3.3097 -3.3012 -3.3012 -2.5601 -2.5601 -2.5548 -2.5548 -1.4107 -1.4107 -1.4101 -1.4101 -1.0274 -1.0274 -1.0274 -1.0274 4.7814 4.7814 4.8011 4.8011 4.8858 4.8858 4.9127 4.9127 k = 0.5000-0.0000 0.1648 ( 5798 PWs) bands (ev): -17.0039 -17.0039 -17.0039 -17.0039 -15.3263 -15.3263 -15.3263 -15.3263 -7.3391 -7.3391 -7.3388 -7.3388 -4.1268 -4.1268 -4.1226 -4.1226 -3.3317 -3.3317 -3.3231 -3.3231 -2.5594 -2.5594 -2.5543 -2.5543 -1.4074 -1.4074 -1.4068 -1.4068 -1.0257 -1.0257 -1.0256 -1.0256 4.7707 4.7707 4.7885 4.7885 4.8887 4.8887 4.9141 4.9141 k = 0.5000-0.0000 0.1521 ( 5810 PWs) bands (ev): -17.0039 -17.0039 -17.0039 -17.0039 -15.3263 -15.3263 -15.3263 -15.3263 -7.3394 -7.3394 -7.3391 -7.3391 -4.1083 -4.1083 -4.1040 -4.1040 -3.3544 -3.3544 -3.3458 -3.3458 -2.5587 -2.5587 -2.5538 -2.5538 -1.4040 -1.4040 -1.4034 -1.4034 -1.0240 -1.0240 -1.0239 -1.0239 4.7597 4.7597 4.7758 4.7758 4.8920 4.8920 4.9161 4.9161 k = 0.5000-0.0000 0.1394 ( 5800 PWs) bands (ev): -17.0039 -17.0039 -17.0039 -17.0039 -15.3264 -15.3264 -15.3264 -15.3264 -7.3397 -7.3397 -7.3394 -7.3394 -4.0891 -4.0891 -4.0846 -4.0846 -3.3777 -3.3777 -3.3691 -3.3691 -2.5581 -2.5581 -2.5533 -2.5533 -1.4007 -1.4007 -1.4001 -1.4001 -1.0223 -1.0223 -1.0222 -1.0222 4.7486 4.7486 4.7631 4.7631 4.8957 4.8957 4.9184 4.9184 k = 0.5000-0.0000 0.1267 ( 5804 PWs) bands (ev): -17.0040 -17.0040 -17.0040 -17.0040 -15.3264 -15.3264 -15.3264 -15.3264 -7.3400 -7.3400 -7.3397 -7.3397 -4.0693 -4.0693 -4.0646 -4.0646 -3.4014 -3.4014 -3.3929 -3.3929 -2.5574 -2.5574 -2.5530 -2.5530 -1.3975 -1.3975 -1.3969 -1.3969 -1.0206 -1.0206 -1.0206 -1.0206 4.7378 4.7378 4.7507 4.7507 4.8996 4.8996 4.9210 4.9210 k = 0.5000-0.0000 0.1141 ( 5812 PWs) bands (ev): -17.0040 -17.0040 -17.0040 -17.0040 -15.3264 -15.3264 -15.3264 -15.3264 -7.3402 -7.3402 -7.3400 -7.3400 -4.0491 -4.0491 -4.0443 -4.0443 -3.4252 -3.4252 -3.4168 -3.4168 -2.5568 -2.5568 -2.5527 -2.5527 -1.3944 -1.3944 -1.3939 -1.3939 -1.0191 -1.0191 -1.0190 -1.0190 4.7274 4.7274 4.7388 4.7388 4.9036 4.9036 4.9237 4.9237 k = 0.5000-0.0000 0.1014 ( 5812 PWs) bands (ev): -17.0040 -17.0040 -17.0040 -17.0040 -15.3264 -15.3264 -15.3264 -15.3264 -7.3405 -7.3405 -7.3403 -7.3403 -4.0288 -4.0288 -4.0240 -4.0240 -3.4488 -3.4488 -3.4407 -3.4407 -2.5563 -2.5563 -2.5525 -2.5525 -1.3915 -1.3915 -1.3910 -1.3910 -1.0177 -1.0177 -1.0176 -1.0176 4.7177 4.7177 4.7277 4.7277 4.9078 4.9078 4.9264 4.9264 k = 0.5000-0.0000 0.0887 ( 5808 PWs) bands (ev): -17.0040 -17.0040 -17.0040 -17.0040 -15.3265 -15.3265 -15.3265 -15.3265 -7.3407 -7.3407 -7.3405 -7.3405 -4.0085 -4.0085 -4.0037 -4.0037 -3.4719 -3.4719 -3.4642 -3.4642 -2.5557 -2.5557 -2.5524 -2.5524 -1.3888 -1.3888 -1.3884 -1.3884 -1.0163 -1.0163 -1.0163 -1.0163 4.7087 4.7087 4.7174 4.7174 4.9121 4.9121 4.9291 4.9291 k = 0.5000-0.0000 0.0760 ( 5804 PWs) bands (ev): -17.0040 -17.0040 -17.0040 -17.0040 -15.3265 -15.3265 -15.3265 -15.3265 -7.3409 -7.3409 -7.3407 -7.3407 -3.9888 -3.9888 -3.9841 -3.9841 -3.4940 -3.4940 -3.4869 -3.4869 -2.5552 -2.5552 -2.5523 -2.5523 -1.3865 -1.3865 -1.3861 -1.3861 -1.0152 -1.0152 -1.0151 -1.0151 4.7007 4.7007 4.7081 4.7081 4.9163 4.9163 4.9316 4.9316 k = 0.5000-0.0000 0.0634 ( 5818 PWs) bands (ev): -17.0041 -17.0041 -17.0041 -17.0041 -15.3265 -15.3265 -15.3265 -15.3265 -7.3411 -7.3411 -7.3410 -7.3410 -3.9700 -3.9700 -3.9656 -3.9656 -3.5147 -3.5147 -3.5082 -3.5082 -2.5548 -2.5548 -2.5523 -2.5523 -1.3844 -1.3844 -1.3840 -1.3840 -1.0141 -1.0141 -1.0141 -1.0141 4.6938 4.6938 4.6999 4.6999 4.9204 4.9204 4.9337 4.9337 k = 0.5000-0.0000 0.0507 ( 5810 PWs) bands (ev): -17.0041 -17.0041 -17.0041 -17.0041 -15.3265 -15.3265 -15.3265 -15.3265 -7.3413 -7.3413 -7.3411 -7.3411 -3.9527 -3.9527 -3.9488 -3.9488 -3.5333 -3.5333 -3.5277 -3.5277 -2.5543 -2.5543 -2.5523 -2.5523 -1.3826 -1.3826 -1.3823 -1.3823 -1.0133 -1.0133 -1.0133 -1.0133 4.6881 4.6881 4.6929 4.6929 4.9242 4.9242 4.9354 4.9354 k = 0.5000-0.0000 0.0380 ( 5806 PWs) bands (ev): -17.0041 -17.0041 -17.0041 -17.0041 -15.3265 -15.3265 -15.3265 -15.3265 -7.3414 -7.3414 -7.3413 -7.3413 -3.9377 -3.9377 -3.9344 -3.9344 -3.5490 -3.5490 -3.5444 -3.5444 -2.5540 -2.5540 -2.5524 -2.5524 -1.3812 -1.3812 -1.3810 -1.3810 -1.0126 -1.0126 -1.0126 -1.0126 4.6837 4.6837 4.6873 4.6873 4.9278 4.9278 4.9364 4.9364 k = 0.5000-0.0000 0.0253 ( 5802 PWs) bands (ev): -17.0041 -17.0041 -17.0041 -17.0041 -15.3265 -15.3265 -15.3265 -15.3265 -7.3414 -7.3414 -7.3414 -7.3414 -3.9258 -3.9258 -3.9235 -3.9235 -3.5608 -3.5608 -3.5576 -3.5576 -2.5536 -2.5536 -2.5526 -2.5526 -1.3801 -1.3801 -1.3800 -1.3800 -1.0121 -1.0121 -1.0121 -1.0121 4.6806 4.6806 4.6830 4.6830 4.9309 4.9309 4.9368 4.9368 k = 0.5000-0.0000 0.0127 ( 5796 PWs) bands (ev): -17.0041 -17.0041 -17.0041 -17.0041 -15.3265 -15.3265 -15.3265 -15.3265 -7.3415 -7.3415 -7.3414 -7.3414 -3.9180 -3.9180 -3.9167 -3.9167 -3.5680 -3.5680 -3.5664 -3.5664 -2.5533 -2.5533 -2.5528 -2.5528 -1.3795 -1.3795 -1.3794 -1.3794 -1.0118 -1.0118 -1.0118 -1.0118 4.6790 4.6790 4.6802 4.6802 4.9334 4.9334 4.9365 4.9365 k = 0.5000-0.0000-0.0000 ( 5794 PWs) bands (ev): -17.0041 -17.0041 -17.0041 -17.0041 -15.3265 -15.3265 -15.3265 -15.3265 -7.3415 -7.3415 -7.3415 -7.3415 -3.9148 -3.9148 -3.9148 -3.9148 -3.5700 -3.5700 -3.5700 -3.5700 -2.5530 -2.5530 -2.5530 -2.5530 -1.3793 -1.3793 -1.3793 -1.3793 -1.0117 -1.0117 -1.0117 -1.0117 4.6789 4.6789 4.6789 4.6789 4.9353 4.9353 4.9354 4.9354 k = 0.5000 0.3552-0.0000 ( 5780 PWs) bands (ev): -16.9411 -16.9411 -16.9411 -16.9411 -15.4482 -15.4482 -15.4482 -15.4482 -6.8358 -6.8358 -6.8358 -6.8358 -3.8128 -3.8128 -3.8128 -3.8128 -3.4381 -3.4381 -3.4381 -3.4381 -3.3639 -3.3639 -3.3639 -3.3639 -1.7685 -1.7685 -1.7685 -1.7685 -1.3727 -1.3727 -1.3727 -1.3727 5.5867 5.5867 5.5868 5.5868 6.0165 6.0165 6.0165 6.0165 k = 0.5000 0.3552 0.0127 ( 5780 PWs) bands (ev): -16.9411 -16.9411 -16.9411 -16.9411 -15.4482 -15.4482 -15.4482 -15.4482 -6.8358 -6.8358 -6.8358 -6.8358 -3.8137 -3.8137 -3.8132 -3.8132 -3.4435 -3.4435 -3.4339 -3.4339 -3.3676 -3.3676 -3.3581 -3.3581 -1.7709 -1.7709 -1.7700 -1.7700 -1.3710 -1.3710 -1.3696 -1.3696 5.5860 5.5860 5.5880 5.5880 6.0104 6.0104 6.0222 6.0222 k = 0.5000 0.3552 0.0253 ( 5784 PWs) bands (ev): -16.9411 -16.9411 -16.9411 -16.9411 -15.4482 -15.4482 -15.4482 -15.4482 -6.8358 -6.8358 -6.8357 -6.8357 -3.8158 -3.8158 -3.8149 -3.8149 -3.4494 -3.4494 -3.4317 -3.4317 -3.3684 -3.3684 -3.3508 -3.3508 -1.7770 -1.7770 -1.7752 -1.7752 -1.3644 -1.3644 -1.3618 -1.3618 5.5856 5.5856 5.5895 5.5895 6.0040 6.0040 6.0275 6.0275 k = 0.5000 0.3552 0.0380 ( 5788 PWs) bands (ev): -16.9411 -16.9411 -16.9411 -16.9411 -15.4481 -15.4481 -15.4481 -15.4481 -6.8357 -6.8357 -6.8356 -6.8356 -3.8191 -3.8191 -3.8179 -3.8179 -3.4554 -3.4554 -3.4316 -3.4316 -3.3663 -3.3663 -3.3427 -3.3427 -1.7862 -1.7862 -1.7837 -1.7837 -1.3536 -1.3536 -1.3498 -1.3498 5.5856 5.5856 5.5915 5.5915 5.9973 5.9973 6.0321 6.0321 k = 0.5000 0.3552 0.0507 ( 5788 PWs) bands (ev): -16.9411 -16.9411 -16.9411 -16.9411 -15.4481 -15.4481 -15.4481 -15.4481 -6.8356 -6.8356 -6.8355 -6.8355 -3.8236 -3.8236 -3.8221 -3.8221 -3.4610 -3.4610 -3.4333 -3.4333 -3.3615 -3.3615 -3.3340 -3.3340 -1.7979 -1.7979 -1.7948 -1.7948 -1.3391 -1.3391 -1.3344 -1.3344 5.5861 5.5861 5.5939 5.5939 5.9905 5.9905 6.0358 6.0358 k = 0.5000 0.3552 0.0634 ( 5780 PWs) bands (ev): -16.9410 -16.9410 -16.9410 -16.9410 -15.4481 -15.4481 -15.4481 -15.4481 -6.8354 -6.8354 -6.8353 -6.8353 -3.8291 -3.8291 -3.8274 -3.8274 -3.4661 -3.4661 -3.4361 -3.4361 -3.3550 -3.3550 -3.3251 -3.3251 -1.8115 -1.8115 -1.8080 -1.8080 -1.3216 -1.3216 -1.3162 -1.3162 5.5869 5.5869 5.5967 5.5967 5.9834 5.9834 6.0381 6.0381 k = 0.5000 0.3552 0.0760 ( 5784 PWs) bands (ev): -16.9410 -16.9410 -16.9410 -16.9410 -15.4481 -15.4481 -15.4481 -15.4481 -6.8352 -6.8352 -6.8351 -6.8351 -3.8356 -3.8356 -3.8337 -3.8337 -3.4705 -3.4705 -3.4392 -3.4392 -3.3476 -3.3476 -3.3163 -3.3163 -1.8262 -1.8262 -1.8225 -1.8225 -1.3019 -1.3019 -1.2959 -1.2959 5.5882 5.5882 5.5998 5.5998 5.9761 5.9761 6.0382 6.0382 k = 0.5000 0.3552 0.0887 ( 5788 PWs) bands (ev): -16.9410 -16.9410 -16.9410 -16.9410 -15.4481 -15.4481 -15.4481 -15.4481 -6.8350 -6.8350 -6.8349 -6.8349 -3.8429 -3.8429 -3.8409 -3.8409 -3.4741 -3.4741 -3.4424 -3.4424 -3.3397 -3.3397 -3.3076 -3.3076 -1.8416 -1.8416 -1.8378 -1.8378 -1.2805 -1.2805 -1.2741 -1.2741 5.5898 5.5898 5.6032 5.6032 5.9687 5.9687 6.0358 6.0358 k = 0.5000 0.3552 0.1014 ( 5792 PWs) bands (ev): -16.9410 -16.9410 -16.9410 -16.9410 -15.4480 -15.4480 -15.4480 -15.4480 -6.8348 -6.8348 -6.8346 -6.8346 -3.8509 -3.8509 -3.8489 -3.8489 -3.4770 -3.4770 -3.4452 -3.4452 -3.3317 -3.3317 -3.2994 -3.2994 -1.8571 -1.8571 -1.8534 -1.8534 -1.2580 -1.2580 -1.2513 -1.2513 5.5919 5.5919 5.6070 5.6070 5.9612 5.9612 6.0308 6.0308 k = 0.5000 0.3552 0.1141 ( 5800 PWs) bands (ev): -16.9410 -16.9410 -16.9410 -16.9410 -15.4480 -15.4480 -15.4480 -15.4480 -6.8345 -6.8345 -6.8344 -6.8344 -3.8595 -3.8595 -3.8576 -3.8576 -3.4791 -3.4791 -3.4476 -3.4476 -3.3240 -3.3240 -3.2917 -3.2917 -1.8726 -1.8726 -1.8690 -1.8690 -1.2347 -1.2347 -1.2280 -1.2280 5.5943 5.5943 5.6110 5.6110 5.9536 5.9536 6.0241 6.0241 k = 0.5000 0.3552 0.1267 ( 5788 PWs) bands (ev): -16.9409 -16.9409 -16.9409 -16.9409 -15.4480 -15.4480 -15.4480 -15.4480 -6.8342 -6.8342 -6.8341 -6.8341 -3.8685 -3.8685 -3.8666 -3.8666 -3.4805 -3.4805 -3.4495 -3.4495 -3.3166 -3.3166 -3.2846 -3.2846 -1.8876 -1.8876 -1.8842 -1.8842 -1.2112 -1.2112 -1.2044 -1.2044 5.5971 5.5971 5.6153 5.6153 5.9459 5.9459 6.0163 6.0163 k = 0.5000 0.3552 0.1394 ( 5788 PWs) bands (ev): -16.9409 -16.9409 -16.9409 -16.9409 -15.4479 -15.4479 -15.4479 -15.4479 -6.8339 -6.8339 -6.8338 -6.8338 -3.8777 -3.8777 -3.8760 -3.8760 -3.4812 -3.4812 -3.4508 -3.4508 -3.3098 -3.3098 -3.2782 -3.2782 -1.9020 -1.9020 -1.8988 -1.8988 -1.1876 -1.1876 -1.1809 -1.1809 5.6003 5.6003 5.6199 5.6199 5.9383 5.9383 6.0078 6.0078 k = 0.5000 0.3552 0.1521 ( 5796 PWs) bands (ev): -16.9409 -16.9409 -16.9409 -16.9409 -15.4479 -15.4479 -15.4479 -15.4479 -6.8336 -6.8336 -6.8334 -6.8334 -3.8871 -3.8871 -3.8856 -3.8856 -3.4812 -3.4812 -3.4517 -3.4517 -3.3036 -3.3036 -3.2725 -3.2725 -1.9156 -1.9156 -1.9126 -1.9126 -1.1644 -1.1644 -1.1578 -1.1578 5.6038 5.6038 5.6246 5.6246 5.9306 5.9306 5.9987 5.9987 k = 0.5000 0.3552 0.1648 ( 5800 PWs) bands (ev): -16.9409 -16.9409 -16.9409 -16.9409 -15.4479 -15.4479 -15.4478 -15.4478 -6.8333 -6.8333 -6.8331 -6.8331 -3.8965 -3.8965 -3.8952 -3.8952 -3.4806 -3.4806 -3.4521 -3.4521 -3.2980 -3.2980 -3.2677 -3.2677 -1.9283 -1.9283 -1.9256 -1.9256 -1.1417 -1.1417 -1.1352 -1.1352 5.6076 5.6076 5.6295 5.6295 5.9230 5.9230 5.9893 5.9893 k = 0.5000 0.3552 0.1774 ( 5788 PWs) bands (ev): -16.9409 -16.9409 -16.9409 -16.9409 -15.4478 -15.4478 -15.4478 -15.4478 -6.8329 -6.8329 -6.8328 -6.8328 -3.9058 -3.9058 -3.9046 -3.9046 -3.4794 -3.4794 -3.4521 -3.4521 -3.2931 -3.2931 -3.2638 -3.2638 -1.9400 -1.9400 -1.9376 -1.9376 -1.1196 -1.1196 -1.1134 -1.1134 5.6117 5.6117 5.6345 5.6345 5.9156 5.9156 5.9796 5.9796 k = 0.5000 0.3552 0.1901 ( 5788 PWs) bands (ev): -16.9408 -16.9408 -16.9408 -16.9408 -15.4478 -15.4478 -15.4478 -15.4478 -6.8326 -6.8326 -6.8325 -6.8325 -3.9149 -3.9149 -3.9138 -3.9138 -3.4778 -3.4778 -3.4517 -3.4517 -3.2889 -3.2889 -3.2606 -3.2606 -1.9507 -1.9507 -1.9485 -1.9485 -1.0985 -1.0985 -1.0926 -1.0926 5.6161 5.6161 5.6396 5.6396 5.9083 5.9083 5.9698 5.9698 k = 0.5000 0.3552 0.2028 ( 5796 PWs) bands (ev): -16.9408 -16.9408 -16.9408 -16.9408 -15.4477 -15.4477 -15.4477 -15.4477 -6.8323 -6.8323 -6.8321 -6.8321 -3.9236 -3.9236 -3.9227 -3.9227 -3.4758 -3.4758 -3.4511 -3.4511 -3.2853 -3.2853 -3.2583 -3.2583 -1.9604 -1.9604 -1.9585 -1.9585 -1.0785 -1.0785 -1.0730 -1.0730 5.6208 5.6208 5.6446 5.6446 5.9013 5.9013 5.9600 5.9600 k = 0.5000 0.3552 0.2155 ( 5800 PWs) bands (ev): -16.9408 -16.9408 -16.9408 -16.9408 -15.4477 -15.4477 -15.4477 -15.4477 -6.8320 -6.8320 -6.8318 -6.8318 -3.9319 -3.9319 -3.9311 -3.9311 -3.4735 -3.4735 -3.4502 -3.4502 -3.2823 -3.2823 -3.2567 -3.2567 -1.9691 -1.9691 -1.9674 -1.9674 -1.0597 -1.0597 -1.0546 -1.0546 5.6256 5.6256 5.6495 5.6495 5.8946 5.8946 5.9501 5.9501 k = 0.5000 0.3552 0.2281 ( 5812 PWs) bands (ev): -16.9408 -16.9408 -16.9408 -16.9408 -15.4477 -15.4477 -15.4477 -15.4477 -6.8317 -6.8317 -6.8315 -6.8315 -3.9396 -3.9396 -3.9390 -3.9390 -3.4709 -3.4709 -3.4492 -3.4492 -3.2799 -3.2799 -3.2559 -3.2559 -1.9767 -1.9767 -1.9753 -1.9753 -1.0423 -1.0423 -1.0376 -1.0376 5.6305 5.6305 5.6542 5.6542 5.8884 5.8884 5.9404 5.9404 k = 0.5000 0.3552 0.2408 ( 5796 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4476 -15.4476 -15.4476 -15.4476 -6.8314 -6.8314 -6.8313 -6.8313 -3.9468 -3.9468 -3.9463 -3.9463 -3.4682 -3.4682 -3.4482 -3.4482 -3.2778 -3.2778 -3.2557 -3.2557 -1.9834 -1.9834 -1.9822 -1.9822 -1.0264 -1.0264 -1.0221 -1.0221 5.6356 5.6356 5.6587 5.6587 5.8828 5.8828 5.9308 5.9308 k = 0.5000 0.3552 0.2535 ( 5796 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4476 -15.4476 -15.4476 -15.4476 -6.8311 -6.8311 -6.8310 -6.8310 -3.9532 -3.9532 -3.9528 -3.9528 -3.4653 -3.4653 -3.4473 -3.4473 -3.2761 -3.2761 -3.2561 -3.2561 -1.9892 -1.9892 -1.9881 -1.9881 -1.0120 -1.0120 -1.0082 -1.0082 5.6407 5.6407 5.6626 5.6626 5.8778 5.8778 5.9215 5.9215 k = 0.5000 0.3552 0.2661 ( 5796 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4476 -15.4476 -15.4476 -15.4476 -6.8309 -6.8309 -6.8308 -6.8308 -3.9590 -3.9590 -3.9586 -3.9586 -3.4623 -3.4623 -3.4465 -3.4465 -3.2746 -3.2746 -3.2569 -3.2569 -1.9940 -1.9940 -1.9932 -1.9932 -0.9994 -0.9994 -0.9960 -0.9960 5.6458 5.6458 5.6661 5.6661 5.8737 5.8737 5.9125 5.9125 k = 0.5000 0.3552 0.2788 ( 5808 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4475 -15.4475 -15.4475 -15.4475 -6.8307 -6.8307 -6.8306 -6.8306 -3.9639 -3.9639 -3.9636 -3.9636 -3.4595 -3.4595 -3.4459 -3.4459 -3.2733 -3.2733 -3.2581 -3.2581 -1.9980 -1.9980 -1.9973 -1.9973 -0.9885 -0.9885 -0.9857 -0.9857 5.6508 5.6508 5.6689 5.6689 5.8705 5.8705 5.9040 5.9040 k = 0.5000 0.3552 0.2915 ( 5804 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4475 -15.4475 -15.4475 -15.4475 -6.8305 -6.8305 -6.8305 -6.8305 -3.9680 -3.9680 -3.9678 -3.9678 -3.4567 -3.4567 -3.4456 -3.4456 -3.2721 -3.2721 -3.2596 -3.2596 -2.0012 -2.0012 -2.0007 -2.0007 -0.9794 -0.9794 -0.9771 -0.9771 5.6555 5.6555 5.6708 5.6708 5.8685 5.8685 5.8962 5.8962 k = 0.5000 0.3552 0.3042 ( 5800 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4475 -15.4475 -15.4475 -15.4475 -6.8304 -6.8304 -6.8303 -6.8303 -3.9712 -3.9712 -3.9711 -3.9711 -3.4541 -3.4541 -3.4456 -3.4456 -3.2708 -3.2708 -3.2613 -3.2613 -2.0036 -2.0036 -2.0032 -2.0032 -0.9722 -0.9722 -0.9705 -0.9705 5.6598 5.6598 5.6719 5.6719 5.8677 5.8677 5.8890 5.8890 k = 0.5000 0.3552 0.3168 ( 5796 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4475 -15.4475 -15.4475 -15.4475 -6.8303 -6.8303 -6.8303 -6.8303 -3.9735 -3.9735 -3.9734 -3.9734 -3.4518 -3.4518 -3.4460 -3.4460 -3.2695 -3.2695 -3.2630 -3.2630 -2.0053 -2.0053 -2.0050 -2.0050 -0.9670 -0.9670 -0.9658 -0.9658 5.6637 5.6637 5.6721 5.6721 5.8682 5.8682 5.8826 5.8826 k = 0.5000 0.3552 0.3295 ( 5804 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4475 -15.4475 -15.4475 -15.4475 -6.8302 -6.8302 -6.8302 -6.8302 -3.9749 -3.9749 -3.9748 -3.9748 -3.4497 -3.4497 -3.4468 -3.4468 -3.2680 -3.2680 -3.2648 -3.2648 -2.0063 -2.0063 -2.0062 -2.0062 -0.9637 -0.9637 -0.9631 -0.9631 5.6670 5.6670 5.6713 5.6713 5.8699 5.8699 5.8773 5.8773 k = 0.5000 0.3552 0.3422 ( 5808 PWs) bands (ev): -16.9407 -16.9407 -16.9407 -16.9407 -15.4475 -15.4475 -15.4475 -15.4475 -6.8302 -6.8302 -6.8302 -6.8302 -3.9753 -3.9753 -3.9753 -3.9753 -3.4481 -3.4481 -3.4481 -3.4481 -3.2664 -3.2664 -3.2664 -3.2664 -2.0066 -2.0066 -2.0066 -2.0066 -0.9624 -0.9624 -0.9624 -0.9624 5.6695 5.6695 5.6695 5.6695 5.8730 5.8730 5.8730 5.8730 Writing output data file CBrN.save init_run : 0.46s CPU 0.77s WALL ( 1 calls) electrons : 133.56s CPU 136.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.11s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 133.56s CPU 136.73s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 388 calls) cegterg : 122.95s CPU 124.44s WALL ( 408 calls) Called by sum_band: Called by *egterg: h_psi : 75.50s CPU 76.60s WALL ( 7770 calls) s_psi : 1.81s CPU 1.88s WALL ( 7770 calls) g_psi : 0.28s CPU 0.29s WALL ( 6974 calls) cdiaghg : 38.35s CPU 38.77s WALL ( 7362 calls) cegterg:over : 5.38s CPU 5.54s WALL ( 6974 calls) cegterg:upda : 5.58s CPU 5.44s WALL ( 6974 calls) cegterg:last : 2.82s CPU 2.87s WALL ( 1369 calls) cdiaghg:chol : 2.19s CPU 2.20s WALL ( 7362 calls) cdiaghg:inve : 1.18s CPU 1.24s WALL ( 7362 calls) cdiaghg:para : 2.22s CPU 2.24s WALL ( 14724 calls) Called by h_psi: h_psi:vloc : 69.61s CPU 70.70s WALL ( 7770 calls) h_psi:vnl : 5.64s CPU 5.63s WALL ( 7770 calls) add_vuspsi : 2.09s CPU 2.19s WALL ( 7770 calls) General routines calbec : 3.52s CPU 3.41s WALL ( 7770 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 65.35s CPU 66.47s WALL ( 692992 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.20s CPU 0.34s WALL ( 776 calls) Parallel routines fft_scatter : 24.91s CPU 25.07s WALL ( 693015 calls) PWSCF : 2m30.93s CPU 2m55.79s WALL This run was terminated on: 16:55: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=