Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:50 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: ./N2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 21 6 1455 585 98 Max 40 22 7 1460 598 103 Sum 1433 777 241 52503 21273 3599 bravais-lattice index = 14 lattice parameter (alat) = 7.4776 a.u. unit-cell volume = 539.8393 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.477646 celldm(2)= 1.000000 celldm(3)= 1.291130 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.291130 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.774516 ) PseudoPot. # 1 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 N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found (note: 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 376 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026596 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0026596 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0026596 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0026596 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0026596 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0026596 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0026596 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0026596 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0026596 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0026596 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0026596 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0026596 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0026596 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0026596 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0026596 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0026596 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0026596 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0026596 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0026596 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0026596 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0026596 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0026596 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0026596 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0026596 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0026596 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0026596 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0026596 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0026596 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0026596 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0026596 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0026596 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0026596 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0026596 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0026596 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0026596 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0026596 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0026596 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0026596 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0026596 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0026596 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026596 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026596 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0026596 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0026596 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0026596 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0026596 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0026596 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0026596 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0026596 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0026596 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0026596 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0026596 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0026596 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0026596 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0026596 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0026596 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0026596 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0026596 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0026596 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0026596 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0026596 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0026596 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0026596 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0026596 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0026596 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0026596 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0026596 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0026596 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0026596 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0026596 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0026596 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0026596 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0026596 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0026596 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0026596 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0026596 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0026596 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0026596 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0026596 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0026596 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0026596 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026596 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026596 k( 84) = ( 0.4912281 0.4912281 -0.0000000), wk = 0.0026596 k( 85) = ( 0.4824561 0.4824561 -0.0000000), wk = 0.0026596 k( 86) = ( 0.4736842 0.4736842 -0.0000000), wk = 0.0026596 k( 87) = ( 0.4649123 0.4649123 -0.0000000), wk = 0.0026596 k( 88) = ( 0.4561404 0.4561403 -0.0000000), wk = 0.0026596 k( 89) = ( 0.4473684 0.4473684 -0.0000000), wk = 0.0026596 k( 90) = ( 0.4385965 0.4385965 -0.0000000), wk = 0.0026596 k( 91) = ( 0.4298246 0.4298246 -0.0000000), wk = 0.0026596 k( 92) = ( 0.4210526 0.4210526 -0.0000000), wk = 0.0026596 k( 93) = ( 0.4122807 0.4122807 -0.0000000), wk = 0.0026596 k( 94) = ( 0.4035088 0.4035088 -0.0000000), wk = 0.0026596 k( 95) = ( 0.3947368 0.3947368 -0.0000000), wk = 0.0026596 k( 96) = ( 0.3859649 0.3859649 -0.0000000), wk = 0.0026596 k( 97) = ( 0.3771930 0.3771930 -0.0000000), wk = 0.0026596 k( 98) = ( 0.3684211 0.3684210 -0.0000000), wk = 0.0026596 k( 99) = ( 0.3596491 0.3596491 -0.0000000), wk = 0.0026596 k( 100) = ( 0.3508772 0.3508772 -0.0000000), wk = 0.0026596 k( 101) = ( 0.3421053 0.3421053 -0.0000000), wk = 0.0026596 k( 102) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0026596 k( 103) = ( 0.3245614 0.3245614 -0.0000000), wk = 0.0026596 k( 104) = ( 0.3157895 0.3157895 -0.0000000), wk = 0.0026596 k( 105) = ( 0.3070175 0.3070175 -0.0000000), wk = 0.0026596 k( 106) = ( 0.2982456 0.2982456 -0.0000000), wk = 0.0026596 k( 107) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0026596 k( 108) = ( 0.2807018 0.2807017 -0.0000000), wk = 0.0026596 k( 109) = ( 0.2719298 0.2719298 -0.0000000), wk = 0.0026596 k( 110) = ( 0.2631579 0.2631579 -0.0000000), wk = 0.0026596 k( 111) = ( 0.2543860 0.2543860 -0.0000000), wk = 0.0026596 k( 112) = ( 0.2456140 0.2456140 -0.0000000), wk = 0.0026596 k( 113) = ( 0.2368421 0.2368421 -0.0000000), wk = 0.0026596 k( 114) = ( 0.2280702 0.2280702 -0.0000000), wk = 0.0026596 k( 115) = ( 0.2192983 0.2192982 -0.0000000), wk = 0.0026596 k( 116) = ( 0.2105263 0.2105263 -0.0000000), wk = 0.0026596 k( 117) = ( 0.2017544 0.2017544 -0.0000000), wk = 0.0026596 k( 118) = ( 0.1929825 0.1929825 -0.0000000), wk = 0.0026596 k( 119) = ( 0.1842105 0.1842105 -0.0000000), wk = 0.0026596 k( 120) = ( 0.1754386 0.1754386 -0.0000000), wk = 0.0026596 k( 121) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0026596 k( 122) = ( 0.1578947 0.1578947 -0.0000000), wk = 0.0026596 k( 123) = ( 0.1491228 0.1491228 -0.0000000), wk = 0.0026596 k( 124) = ( 0.1403509 0.1403509 -0.0000000), wk = 0.0026596 k( 125) = ( 0.1315790 0.1315790 -0.0000000), wk = 0.0026596 k( 126) = ( 0.1228070 0.1228070 -0.0000000), wk = 0.0026596 k( 127) = ( 0.1140351 0.1140351 -0.0000000), wk = 0.0026596 k( 128) = ( 0.1052632 0.1052632 -0.0000000), wk = 0.0026596 k( 129) = ( 0.0964912 0.0964912 -0.0000000), wk = 0.0026596 k( 130) = ( 0.0877193 0.0877193 -0.0000000), wk = 0.0026596 k( 131) = ( 0.0789474 0.0789474 -0.0000000), wk = 0.0026596 k( 132) = ( 0.0701754 0.0701754 -0.0000000), wk = 0.0026596 k( 133) = ( 0.0614035 0.0614035 -0.0000000), wk = 0.0026596 k( 134) = ( 0.0526316 0.0526316 -0.0000000), wk = 0.0026596 k( 135) = ( 0.0438597 0.0438596 -0.0000000), wk = 0.0026596 k( 136) = ( 0.0350877 0.0350877 -0.0000000), wk = 0.0026596 k( 137) = ( 0.0263158 0.0263158 -0.0000000), wk = 0.0026596 k( 138) = ( 0.0175439 0.0175439 -0.0000000), wk = 0.0026596 k( 139) = ( 0.0087719 0.0087719 -0.0000000), wk = 0.0026596 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026596 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026596 k( 142) = ( 0.0000000 0.0000000 0.0124922), wk = 0.0026596 k( 143) = ( 0.0000000 0.0000000 0.0249844), wk = 0.0026596 k( 144) = ( 0.0000000 0.0000000 0.0374766), wk = 0.0026596 k( 145) = ( 0.0000000 0.0000000 0.0499687), wk = 0.0026596 k( 146) = ( 0.0000000 0.0000000 0.0624609), wk = 0.0026596 k( 147) = ( 0.0000000 0.0000000 0.0749531), wk = 0.0026596 k( 148) = ( 0.0000000 0.0000000 0.0874453), wk = 0.0026596 k( 149) = ( 0.0000000 0.0000000 0.0999375), wk = 0.0026596 k( 150) = ( 0.0000000 0.0000000 0.1124297), wk = 0.0026596 k( 151) = ( 0.0000000 0.0000000 0.1249219), wk = 0.0026596 k( 152) = ( 0.0000000 0.0000000 0.1374140), wk = 0.0026596 k( 153) = ( 0.0000000 0.0000000 0.1499062), wk = 0.0026596 k( 154) = ( 0.0000000 0.0000000 0.1623984), wk = 0.0026596 k( 155) = ( 0.0000000 0.0000000 0.1748906), wk = 0.0026596 k( 156) = ( 0.0000000 0.0000000 0.1873828), wk = 0.0026596 k( 157) = ( 0.0000000 0.0000000 0.1998750), wk = 0.0026596 k( 158) = ( 0.0000000 0.0000000 0.2123672), wk = 0.0026596 k( 159) = ( 0.0000000 0.0000000 0.2248594), wk = 0.0026596 k( 160) = ( 0.0000000 0.0000000 0.2373515), wk = 0.0026596 k( 161) = ( 0.0000000 0.0000000 0.2498437), wk = 0.0026596 k( 162) = ( 0.0000000 0.0000000 0.2623359), wk = 0.0026596 k( 163) = ( 0.0000000 0.0000000 0.2748281), wk = 0.0026596 k( 164) = ( 0.0000000 0.0000000 0.2873203), wk = 0.0026596 k( 165) = ( 0.0000000 0.0000000 0.2998125), wk = 0.0026596 k( 166) = ( 0.0000000 0.0000000 0.3123047), wk = 0.0026596 k( 167) = ( 0.0000000 0.0000000 0.3247968), wk = 0.0026596 k( 168) = ( 0.0000000 0.0000000 0.3372890), wk = 0.0026596 k( 169) = ( 0.0000000 0.0000000 0.3497812), wk = 0.0026596 k( 170) = ( 0.0000000 0.0000000 0.3622734), wk = 0.0026596 k( 171) = ( 0.0000000 0.0000000 0.3747656), wk = 0.0026596 k( 172) = ( 0.0000000 0.0000000 0.3872578), wk = 0.0026596 k( 173) = ( 0.0000000 0.0000000 0.3872578), wk = 0.0026596 k( 174) = ( 0.0000000 0.0125000 0.3872578), wk = 0.0026596 k( 175) = ( 0.0000000 0.0250000 0.3872578), wk = 0.0026596 k( 176) = ( 0.0000000 0.0375000 0.3872578), wk = 0.0026596 k( 177) = ( 0.0000000 0.0500000 0.3872578), wk = 0.0026596 k( 178) = ( 0.0000000 0.0625000 0.3872578), wk = 0.0026596 k( 179) = ( 0.0000000 0.0750000 0.3872578), wk = 0.0026596 k( 180) = ( 0.0000000 0.0875000 0.3872578), wk = 0.0026596 k( 181) = ( 0.0000000 0.1000000 0.3872578), wk = 0.0026596 k( 182) = ( 0.0000000 0.1125000 0.3872578), wk = 0.0026596 k( 183) = ( 0.0000000 0.1250000 0.3872578), wk = 0.0026596 k( 184) = ( 0.0000000 0.1375000 0.3872578), wk = 0.0026596 k( 185) = ( 0.0000000 0.1500000 0.3872578), wk = 0.0026596 k( 186) = ( 0.0000000 0.1625000 0.3872578), wk = 0.0026596 k( 187) = ( 0.0000000 0.1750000 0.3872578), wk = 0.0026596 k( 188) = ( 0.0000000 0.1875000 0.3872578), wk = 0.0026596 k( 189) = ( 0.0000000 0.2000000 0.3872578), wk = 0.0026596 k( 190) = ( 0.0000000 0.2125000 0.3872578), wk = 0.0026596 k( 191) = ( 0.0000000 0.2250000 0.3872578), wk = 0.0026596 k( 192) = ( 0.0000000 0.2375000 0.3872578), wk = 0.0026596 k( 193) = ( 0.0000000 0.2500000 0.3872578), wk = 0.0026596 k( 194) = ( 0.0000000 0.2625000 0.3872578), wk = 0.0026596 k( 195) = ( 0.0000000 0.2750000 0.3872578), wk = 0.0026596 k( 196) = ( 0.0000000 0.2875000 0.3872578), wk = 0.0026596 k( 197) = ( 0.0000000 0.3000000 0.3872578), wk = 0.0026596 k( 198) = ( 0.0000000 0.3125000 0.3872578), wk = 0.0026596 k( 199) = ( 0.0000000 0.3250000 0.3872578), wk = 0.0026596 k( 200) = ( 0.0000000 0.3375000 0.3872578), wk = 0.0026596 k( 201) = ( 0.0000000 0.3500000 0.3872578), wk = 0.0026596 k( 202) = ( 0.0000000 0.3625000 0.3872578), wk = 0.0026596 k( 203) = ( 0.0000000 0.3750000 0.3872578), wk = 0.0026596 k( 204) = ( 0.0000000 0.3875000 0.3872578), wk = 0.0026596 k( 205) = ( 0.0000000 0.4000000 0.3872578), wk = 0.0026596 k( 206) = ( 0.0000000 0.4125000 0.3872578), wk = 0.0026596 k( 207) = ( 0.0000000 0.4250000 0.3872578), wk = 0.0026596 k( 208) = ( 0.0000000 0.4375000 0.3872578), wk = 0.0026596 k( 209) = ( 0.0000000 0.4500000 0.3872578), wk = 0.0026596 k( 210) = ( 0.0000000 0.4625000 0.3872578), wk = 0.0026596 k( 211) = ( 0.0000000 0.4750000 0.3872578), wk = 0.0026596 k( 212) = ( 0.0000000 0.4875000 0.3872578), wk = 0.0026596 k( 213) = ( 0.0000000 0.5000000 0.3872578), wk = 0.0026596 k( 214) = ( 0.0000000 0.5000000 0.3872578), wk = 0.0026596 k( 215) = ( 0.0125000 0.5000000 0.3872578), wk = 0.0026596 k( 216) = ( 0.0250000 0.5000000 0.3872578), wk = 0.0026596 k( 217) = ( 0.0375000 0.5000000 0.3872578), wk = 0.0026596 k( 218) = ( 0.0500000 0.5000000 0.3872578), wk = 0.0026596 k( 219) = ( 0.0625000 0.5000000 0.3872578), wk = 0.0026596 k( 220) = ( 0.0750000 0.5000000 0.3872578), wk = 0.0026596 k( 221) = ( 0.0875000 0.5000000 0.3872578), wk = 0.0026596 k( 222) = ( 0.1000000 0.5000000 0.3872578), wk = 0.0026596 k( 223) = ( 0.1125000 0.5000000 0.3872578), wk = 0.0026596 k( 224) = ( 0.1250000 0.5000000 0.3872578), wk = 0.0026596 k( 225) = ( 0.1375000 0.5000000 0.3872578), wk = 0.0026596 k( 226) = ( 0.1500000 0.5000000 0.3872578), wk = 0.0026596 k( 227) = ( 0.1625000 0.5000000 0.3872578), wk = 0.0026596 k( 228) = ( 0.1750000 0.5000000 0.3872578), wk = 0.0026596 k( 229) = ( 0.1875000 0.5000000 0.3872578), wk = 0.0026596 k( 230) = ( 0.2000000 0.5000000 0.3872578), wk = 0.0026596 k( 231) = ( 0.2125000 0.5000000 0.3872578), wk = 0.0026596 k( 232) = ( 0.2250000 0.5000000 0.3872578), wk = 0.0026596 k( 233) = ( 0.2375000 0.5000000 0.3872578), wk = 0.0026596 k( 234) = ( 0.2500000 0.5000000 0.3872578), wk = 0.0026596 k( 235) = ( 0.2625000 0.5000000 0.3872578), wk = 0.0026596 k( 236) = ( 0.2750000 0.5000000 0.3872578), wk = 0.0026596 k( 237) = ( 0.2875000 0.5000000 0.3872578), wk = 0.0026596 k( 238) = ( 0.3000000 0.5000000 0.3872578), wk = 0.0026596 k( 239) = ( 0.3125000 0.5000000 0.3872578), wk = 0.0026596 k( 240) = ( 0.3250000 0.5000000 0.3872578), wk = 0.0026596 k( 241) = ( 0.3375000 0.5000000 0.3872578), wk = 0.0026596 k( 242) = ( 0.3500000 0.5000000 0.3872578), wk = 0.0026596 k( 243) = ( 0.3625000 0.5000000 0.3872578), wk = 0.0026596 k( 244) = ( 0.3750000 0.5000000 0.3872578), wk = 0.0026596 k( 245) = ( 0.3875000 0.5000000 0.3872578), wk = 0.0026596 k( 246) = ( 0.4000000 0.5000000 0.3872578), wk = 0.0026596 k( 247) = ( 0.4125000 0.5000000 0.3872578), wk = 0.0026596 k( 248) = ( 0.4250000 0.5000000 0.3872578), wk = 0.0026596 k( 249) = ( 0.4375000 0.5000000 0.3872578), wk = 0.0026596 k( 250) = ( 0.4500000 0.5000000 0.3872578), wk = 0.0026596 k( 251) = ( 0.4625000 0.5000000 0.3872578), wk = 0.0026596 k( 252) = ( 0.4750000 0.5000000 0.3872578), wk = 0.0026596 k( 253) = ( 0.4875000 0.5000000 0.3872578), wk = 0.0026596 k( 254) = ( 0.5000000 0.5000000 0.3872578), wk = 0.0026596 k( 255) = ( 0.5000000 0.5000000 0.3872578), wk = 0.0026596 k( 256) = ( 0.4912281 0.4912281 0.3872578), wk = 0.0026596 k( 257) = ( 0.4824561 0.4824561 0.3872578), wk = 0.0026596 k( 258) = ( 0.4736842 0.4736842 0.3872578), wk = 0.0026596 k( 259) = ( 0.4649123 0.4649123 0.3872578), wk = 0.0026596 k( 260) = ( 0.4561404 0.4561403 0.3872578), wk = 0.0026596 k( 261) = ( 0.4473684 0.4473684 0.3872578), wk = 0.0026596 k( 262) = ( 0.4385965 0.4385965 0.3872578), wk = 0.0026596 k( 263) = ( 0.4298246 0.4298246 0.3872578), wk = 0.0026596 k( 264) = ( 0.4210526 0.4210526 0.3872578), wk = 0.0026596 k( 265) = ( 0.4122807 0.4122807 0.3872578), wk = 0.0026596 k( 266) = ( 0.4035088 0.4035088 0.3872578), wk = 0.0026596 k( 267) = ( 0.3947368 0.3947368 0.3872578), wk = 0.0026596 k( 268) = ( 0.3859649 0.3859649 0.3872578), wk = 0.0026596 k( 269) = ( 0.3771930 0.3771930 0.3872578), wk = 0.0026596 k( 270) = ( 0.3684211 0.3684210 0.3872578), wk = 0.0026596 k( 271) = ( 0.3596491 0.3596491 0.3872578), wk = 0.0026596 k( 272) = ( 0.3508772 0.3508772 0.3872578), wk = 0.0026596 k( 273) = ( 0.3421053 0.3421053 0.3872578), wk = 0.0026596 k( 274) = ( 0.3333333 0.3333333 0.3872578), wk = 0.0026596 k( 275) = ( 0.3245614 0.3245614 0.3872578), wk = 0.0026596 k( 276) = ( 0.3157895 0.3157895 0.3872578), wk = 0.0026596 k( 277) = ( 0.3070175 0.3070175 0.3872578), wk = 0.0026596 k( 278) = ( 0.2982456 0.2982456 0.3872578), wk = 0.0026596 k( 279) = ( 0.2894737 0.2894737 0.3872578), wk = 0.0026596 k( 280) = ( 0.2807018 0.2807017 0.3872578), wk = 0.0026596 k( 281) = ( 0.2719298 0.2719298 0.3872578), wk = 0.0026596 k( 282) = ( 0.2631579 0.2631579 0.3872578), wk = 0.0026596 k( 283) = ( 0.2543860 0.2543860 0.3872578), wk = 0.0026596 k( 284) = ( 0.2456140 0.2456140 0.3872578), wk = 0.0026596 k( 285) = ( 0.2368421 0.2368421 0.3872578), wk = 0.0026596 k( 286) = ( 0.2280702 0.2280702 0.3872578), wk = 0.0026596 k( 287) = ( 0.2192983 0.2192982 0.3872578), wk = 0.0026596 k( 288) = ( 0.2105263 0.2105263 0.3872578), wk = 0.0026596 k( 289) = ( 0.2017544 0.2017544 0.3872578), wk = 0.0026596 k( 290) = ( 0.1929825 0.1929825 0.3872578), wk = 0.0026596 k( 291) = ( 0.1842105 0.1842105 0.3872578), wk = 0.0026596 k( 292) = ( 0.1754386 0.1754386 0.3872578), wk = 0.0026596 k( 293) = ( 0.1666667 0.1666667 0.3872578), wk = 0.0026596 k( 294) = ( 0.1578947 0.1578947 0.3872578), wk = 0.0026596 k( 295) = ( 0.1491228 0.1491228 0.3872578), wk = 0.0026596 k( 296) = ( 0.1403509 0.1403509 0.3872578), wk = 0.0026596 k( 297) = ( 0.1315790 0.1315790 0.3872578), wk = 0.0026596 k( 298) = ( 0.1228070 0.1228070 0.3872578), wk = 0.0026596 k( 299) = ( 0.1140351 0.1140351 0.3872578), wk = 0.0026596 k( 300) = ( 0.1052632 0.1052632 0.3872578), wk = 0.0026596 k( 301) = ( 0.0964912 0.0964912 0.3872578), wk = 0.0026596 k( 302) = ( 0.0877193 0.0877193 0.3872578), wk = 0.0026596 k( 303) = ( 0.0789474 0.0789474 0.3872578), wk = 0.0026596 k( 304) = ( 0.0701754 0.0701754 0.3872578), wk = 0.0026596 k( 305) = ( 0.0614035 0.0614035 0.3872578), wk = 0.0026596 k( 306) = ( 0.0526316 0.0526316 0.3872578), wk = 0.0026596 k( 307) = ( 0.0438597 0.0438596 0.3872578), wk = 0.0026596 k( 308) = ( 0.0350877 0.0350877 0.3872578), wk = 0.0026596 k( 309) = ( 0.0263158 0.0263158 0.3872578), wk = 0.0026596 k( 310) = ( 0.0175439 0.0175439 0.3872578), wk = 0.0026596 k( 311) = ( 0.0087719 0.0087719 0.3872578), wk = 0.0026596 k( 312) = ( 0.0000000 0.0000000 0.3872578), wk = 0.0026596 k( 313) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026596 k( 314) = ( 0.0000000 0.5000000 0.0124922), wk = 0.0026596 k( 315) = ( 0.0000000 0.5000000 0.0249844), wk = 0.0026596 k( 316) = ( 0.0000000 0.5000000 0.0374766), wk = 0.0026596 k( 317) = ( 0.0000000 0.5000000 0.0499687), wk = 0.0026596 k( 318) = ( 0.0000000 0.5000000 0.0624609), wk = 0.0026596 k( 319) = ( 0.0000000 0.5000000 0.0749531), wk = 0.0026596 k( 320) = ( 0.0000000 0.5000000 0.0874453), wk = 0.0026596 k( 321) = ( 0.0000000 0.5000000 0.0999375), wk = 0.0026596 k( 322) = ( 0.0000000 0.5000000 0.1124297), wk = 0.0026596 k( 323) = ( 0.0000000 0.5000000 0.1249219), wk = 0.0026596 k( 324) = ( 0.0000000 0.5000000 0.1374140), wk = 0.0026596 k( 325) = ( 0.0000000 0.5000000 0.1499062), wk = 0.0026596 k( 326) = ( 0.0000000 0.5000000 0.1623984), wk = 0.0026596 k( 327) = ( 0.0000000 0.5000000 0.1748906), wk = 0.0026596 k( 328) = ( 0.0000000 0.5000000 0.1873828), wk = 0.0026596 k( 329) = ( 0.0000000 0.5000000 0.1998750), wk = 0.0026596 k( 330) = ( 0.0000000 0.5000000 0.2123672), wk = 0.0026596 k( 331) = ( 0.0000000 0.5000000 0.2248594), wk = 0.0026596 k( 332) = ( 0.0000000 0.5000000 0.2373515), wk = 0.0026596 k( 333) = ( 0.0000000 0.5000000 0.2498437), wk = 0.0026596 k( 334) = ( 0.0000000 0.5000000 0.2623359), wk = 0.0026596 k( 335) = ( 0.0000000 0.5000000 0.2748281), wk = 0.0026596 k( 336) = ( 0.0000000 0.5000000 0.2873203), wk = 0.0026596 k( 337) = ( 0.0000000 0.5000000 0.2998125), wk = 0.0026596 k( 338) = ( 0.0000000 0.5000000 0.3123047), wk = 0.0026596 k( 339) = ( 0.0000000 0.5000000 0.3247968), wk = 0.0026596 k( 340) = ( 0.0000000 0.5000000 0.3372890), wk = 0.0026596 k( 341) = ( 0.0000000 0.5000000 0.3497812), wk = 0.0026596 k( 342) = ( 0.0000000 0.5000000 0.3622734), wk = 0.0026596 k( 343) = ( 0.0000000 0.5000000 0.3747656), wk = 0.0026596 k( 344) = ( 0.0000000 0.5000000 0.3872578), wk = 0.0026596 k( 345) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026596 k( 346) = ( 0.5000000 0.5000000 0.0124922), wk = 0.0026596 k( 347) = ( 0.5000000 0.5000000 0.0249844), wk = 0.0026596 k( 348) = ( 0.5000000 0.5000000 0.0374766), wk = 0.0026596 k( 349) = ( 0.5000000 0.5000000 0.0499687), wk = 0.0026596 k( 350) = ( 0.5000000 0.5000000 0.0624609), wk = 0.0026596 k( 351) = ( 0.5000000 0.5000000 0.0749531), wk = 0.0026596 k( 352) = ( 0.5000000 0.5000000 0.0874453), wk = 0.0026596 k( 353) = ( 0.5000000 0.5000000 0.0999375), wk = 0.0026596 k( 354) = ( 0.5000000 0.5000000 0.1124297), wk = 0.0026596 k( 355) = ( 0.5000000 0.5000000 0.1249219), wk = 0.0026596 k( 356) = ( 0.5000000 0.5000000 0.1374140), wk = 0.0026596 k( 357) = ( 0.5000000 0.5000000 0.1499062), wk = 0.0026596 k( 358) = ( 0.5000000 0.5000000 0.1623984), wk = 0.0026596 k( 359) = ( 0.5000000 0.5000000 0.1748906), wk = 0.0026596 k( 360) = ( 0.5000000 0.5000000 0.1873828), wk = 0.0026596 k( 361) = ( 0.5000000 0.5000000 0.1998750), wk = 0.0026596 k( 362) = ( 0.5000000 0.5000000 0.2123672), wk = 0.0026596 k( 363) = ( 0.5000000 0.5000000 0.2248594), wk = 0.0026596 k( 364) = ( 0.5000000 0.5000000 0.2373515), wk = 0.0026596 k( 365) = ( 0.5000000 0.5000000 0.2498437), wk = 0.0026596 k( 366) = ( 0.5000000 0.5000000 0.2623359), wk = 0.0026596 k( 367) = ( 0.5000000 0.5000000 0.2748281), wk = 0.0026596 k( 368) = ( 0.5000000 0.5000000 0.2873203), wk = 0.0026596 k( 369) = ( 0.5000000 0.5000000 0.2998125), wk = 0.0026596 k( 370) = ( 0.5000000 0.5000000 0.3123047), wk = 0.0026596 k( 371) = ( 0.5000000 0.5000000 0.3247968), wk = 0.0026596 k( 372) = ( 0.5000000 0.5000000 0.3372890), wk = 0.0026596 k( 373) = ( 0.5000000 0.5000000 0.3497812), wk = 0.0026596 k( 374) = ( 0.5000000 0.5000000 0.3622734), wk = 0.0026596 k( 375) = ( 0.5000000 0.5000000 0.3747656), wk = 0.0026596 k( 376) = ( 0.5000000 0.5000000 0.3872578), wk = 0.0026596 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026596 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0026596 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0026596 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0026596 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0026596 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0026596 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0026596 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0026596 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0026596 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0026596 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0026596 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0026596 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0026596 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0026596 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0026596 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0026596 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0026596 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0026596 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0026596 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0026596 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0026596 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0026596 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0026596 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0026596 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0026596 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0026596 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0026596 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0026596 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0026596 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0026596 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0026596 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0026596 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0026596 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0026596 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0026596 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0026596 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0026596 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0026596 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0026596 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0026596 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026596 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026596 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0026596 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0026596 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0026596 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0026596 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0026596 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0026596 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0026596 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0026596 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0026596 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0026596 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0026596 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0026596 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0026596 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0026596 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0026596 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0026596 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0026596 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0026596 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0026596 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0026596 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0026596 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0026596 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0026596 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0026596 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0026596 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0026596 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0026596 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0026596 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0026596 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0026596 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0026596 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0026596 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0026596 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0026596 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0026596 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0026596 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0026596 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0026596 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0026596 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026596 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026596 k( 84) = ( 0.4912281 0.4912281 0.0000000), wk = 0.0026596 k( 85) = ( 0.4824561 0.4824561 0.0000000), wk = 0.0026596 k( 86) = ( 0.4736842 0.4736842 0.0000000), wk = 0.0026596 k( 87) = ( 0.4649123 0.4649123 0.0000000), wk = 0.0026596 k( 88) = ( 0.4561404 0.4561404 0.0000000), wk = 0.0026596 k( 89) = ( 0.4473684 0.4473684 0.0000000), wk = 0.0026596 k( 90) = ( 0.4385965 0.4385965 0.0000000), wk = 0.0026596 k( 91) = ( 0.4298246 0.4298246 0.0000000), wk = 0.0026596 k( 92) = ( 0.4210526 0.4210526 0.0000000), wk = 0.0026596 k( 93) = ( 0.4122807 0.4122807 0.0000000), wk = 0.0026596 k( 94) = ( 0.4035088 0.4035088 -0.0000000), wk = 0.0026596 k( 95) = ( 0.3947368 0.3947368 -0.0000000), wk = 0.0026596 k( 96) = ( 0.3859649 0.3859649 0.0000000), wk = 0.0026596 k( 97) = ( 0.3771930 0.3771930 0.0000000), wk = 0.0026596 k( 98) = ( 0.3684211 0.3684211 0.0000000), wk = 0.0026596 k( 99) = ( 0.3596491 0.3596491 -0.0000000), wk = 0.0026596 k( 100) = ( 0.3508772 0.3508772 -0.0000000), wk = 0.0026596 k( 101) = ( 0.3421053 0.3421053 0.0000000), wk = 0.0026596 k( 102) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0026596 k( 103) = ( 0.3245614 0.3245614 0.0000000), wk = 0.0026596 k( 104) = ( 0.3157895 0.3157895 0.0000000), wk = 0.0026596 k( 105) = ( 0.3070175 0.3070175 -0.0000000), wk = 0.0026596 k( 106) = ( 0.2982456 0.2982456 -0.0000000), wk = 0.0026596 k( 107) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0026596 k( 108) = ( 0.2807018 0.2807018 0.0000000), wk = 0.0026596 k( 109) = ( 0.2719298 0.2719298 0.0000000), wk = 0.0026596 k( 110) = ( 0.2631579 0.2631579 0.0000000), wk = 0.0026596 k( 111) = ( 0.2543860 0.2543860 0.0000000), wk = 0.0026596 k( 112) = ( 0.2456140 0.2456140 0.0000000), wk = 0.0026596 k( 113) = ( 0.2368421 0.2368421 0.0000000), wk = 0.0026596 k( 114) = ( 0.2280702 0.2280702 0.0000000), wk = 0.0026596 k( 115) = ( 0.2192983 0.2192983 0.0000000), wk = 0.0026596 k( 116) = ( 0.2105263 0.2105263 0.0000000), wk = 0.0026596 k( 117) = ( 0.2017544 0.2017544 -0.0000000), wk = 0.0026596 k( 118) = ( 0.1929825 0.1929825 0.0000000), wk = 0.0026596 k( 119) = ( 0.1842105 0.1842105 0.0000000), wk = 0.0026596 k( 120) = ( 0.1754386 0.1754386 0.0000000), wk = 0.0026596 k( 121) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0026596 k( 122) = ( 0.1578947 0.1578947 -0.0000000), wk = 0.0026596 k( 123) = ( 0.1491228 0.1491228 0.0000000), wk = 0.0026596 k( 124) = ( 0.1403509 0.1403509 -0.0000000), wk = 0.0026596 k( 125) = ( 0.1315790 0.1315790 0.0000000), wk = 0.0026596 k( 126) = ( 0.1228070 0.1228070 0.0000000), wk = 0.0026596 k( 127) = ( 0.1140351 0.1140351 0.0000000), wk = 0.0026596 k( 128) = ( 0.1052632 0.1052632 0.0000000), wk = 0.0026596 k( 129) = ( 0.0964912 0.0964912 0.0000000), wk = 0.0026596 k( 130) = ( 0.0877193 0.0877193 0.0000000), wk = 0.0026596 k( 131) = ( 0.0789474 0.0789474 -0.0000000), wk = 0.0026596 k( 132) = ( 0.0701754 0.0701754 -0.0000000), wk = 0.0026596 k( 133) = ( 0.0614035 0.0614035 0.0000000), wk = 0.0026596 k( 134) = ( 0.0526316 0.0526316 0.0000000), wk = 0.0026596 k( 135) = ( 0.0438597 0.0438597 0.0000000), wk = 0.0026596 k( 136) = ( 0.0350877 0.0350877 -0.0000000), wk = 0.0026596 k( 137) = ( 0.0263158 0.0263158 0.0000000), wk = 0.0026596 k( 138) = ( 0.0175439 0.0175439 -0.0000000), wk = 0.0026596 k( 139) = ( 0.0087719 0.0087719 -0.0000000), wk = 0.0026596 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026596 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026596 k( 142) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0026596 k( 143) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0026596 k( 144) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0026596 k( 145) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0026596 k( 146) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0026596 k( 147) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0026596 k( 148) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0026596 k( 149) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0026596 k( 150) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0026596 k( 151) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0026596 k( 152) = ( 0.0000000 0.0000000 0.1774193), wk = 0.0026596 k( 153) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0026596 k( 154) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0026596 k( 155) = ( 0.0000000 0.0000000 0.2258065), wk = 0.0026596 k( 156) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0026596 k( 157) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0026596 k( 158) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0026596 k( 159) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0026596 k( 160) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0026596 k( 161) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0026596 k( 162) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0026596 k( 163) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0026596 k( 164) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0026596 k( 165) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0026596 k( 166) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0026596 k( 167) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0026596 k( 168) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0026596 k( 169) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0026596 k( 170) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0026596 k( 171) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0026596 k( 172) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026596 k( 173) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026596 k( 174) = ( 0.0000000 0.0125000 0.5000000), wk = 0.0026596 k( 175) = ( 0.0000000 0.0250000 0.5000000), wk = 0.0026596 k( 176) = ( 0.0000000 0.0375000 0.5000000), wk = 0.0026596 k( 177) = ( 0.0000000 0.0500000 0.5000000), wk = 0.0026596 k( 178) = ( 0.0000000 0.0625000 0.5000000), wk = 0.0026596 k( 179) = ( 0.0000000 0.0750000 0.5000000), wk = 0.0026596 k( 180) = ( 0.0000000 0.0875000 0.5000000), wk = 0.0026596 k( 181) = ( 0.0000000 0.1000000 0.5000000), wk = 0.0026596 k( 182) = ( 0.0000000 0.1125000 0.5000000), wk = 0.0026596 k( 183) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0026596 k( 184) = ( 0.0000000 0.1375000 0.5000000), wk = 0.0026596 k( 185) = ( 0.0000000 0.1500000 0.5000000), wk = 0.0026596 k( 186) = ( 0.0000000 0.1625000 0.5000000), wk = 0.0026596 k( 187) = ( 0.0000000 0.1750000 0.5000000), wk = 0.0026596 k( 188) = ( 0.0000000 0.1875000 0.5000000), wk = 0.0026596 k( 189) = ( 0.0000000 0.2000000 0.5000000), wk = 0.0026596 k( 190) = ( 0.0000000 0.2125000 0.5000000), wk = 0.0026596 k( 191) = ( 0.0000000 0.2250000 0.5000000), wk = 0.0026596 k( 192) = ( 0.0000000 0.2375000 0.5000000), wk = 0.0026596 k( 193) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0026596 k( 194) = ( 0.0000000 0.2625000 0.5000000), wk = 0.0026596 k( 195) = ( 0.0000000 0.2750000 0.5000000), wk = 0.0026596 k( 196) = ( 0.0000000 0.2875000 0.5000000), wk = 0.0026596 k( 197) = ( 0.0000000 0.3000000 0.5000000), wk = 0.0026596 k( 198) = ( 0.0000000 0.3125000 0.5000000), wk = 0.0026596 k( 199) = ( 0.0000000 0.3250000 0.5000000), wk = 0.0026596 k( 200) = ( 0.0000000 0.3375000 0.5000000), wk = 0.0026596 k( 201) = ( 0.0000000 0.3500000 0.5000000), wk = 0.0026596 k( 202) = ( 0.0000000 0.3625000 0.5000000), wk = 0.0026596 k( 203) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0026596 k( 204) = ( 0.0000000 0.3875000 0.5000000), wk = 0.0026596 k( 205) = ( 0.0000000 0.4000000 0.5000000), wk = 0.0026596 k( 206) = ( 0.0000000 0.4125000 0.5000000), wk = 0.0026596 k( 207) = ( 0.0000000 0.4250000 0.5000000), wk = 0.0026596 k( 208) = ( 0.0000000 0.4375000 0.5000000), wk = 0.0026596 k( 209) = ( 0.0000000 0.4500000 0.5000000), wk = 0.0026596 k( 210) = ( 0.0000000 0.4625000 0.5000000), wk = 0.0026596 k( 211) = ( 0.0000000 0.4750000 0.5000000), wk = 0.0026596 k( 212) = ( 0.0000000 0.4875000 0.5000000), wk = 0.0026596 k( 213) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0026596 k( 214) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0026596 k( 215) = ( 0.0125000 0.5000000 0.5000000), wk = 0.0026596 k( 216) = ( 0.0250000 0.5000000 0.5000000), wk = 0.0026596 k( 217) = ( 0.0375000 0.5000000 0.5000000), wk = 0.0026596 k( 218) = ( 0.0500000 0.5000000 0.5000000), wk = 0.0026596 k( 219) = ( 0.0625000 0.5000000 0.5000000), wk = 0.0026596 k( 220) = ( 0.0750000 0.5000000 0.5000000), wk = 0.0026596 k( 221) = ( 0.0875000 0.5000000 0.5000000), wk = 0.0026596 k( 222) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0026596 k( 223) = ( 0.1125000 0.5000000 0.5000000), wk = 0.0026596 k( 224) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0026596 k( 225) = ( 0.1375000 0.5000000 0.5000000), wk = 0.0026596 k( 226) = ( 0.1500000 0.5000000 0.5000000), wk = 0.0026596 k( 227) = ( 0.1625000 0.5000000 0.5000000), wk = 0.0026596 k( 228) = ( 0.1750000 0.5000000 0.5000000), wk = 0.0026596 k( 229) = ( 0.1875000 0.5000000 0.5000000), wk = 0.0026596 k( 230) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0026596 k( 231) = ( 0.2125000 0.5000000 0.5000000), wk = 0.0026596 k( 232) = ( 0.2250000 0.5000000 0.5000000), wk = 0.0026596 k( 233) = ( 0.2375000 0.5000000 0.5000000), wk = 0.0026596 k( 234) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0026596 k( 235) = ( 0.2625000 0.5000000 0.5000000), wk = 0.0026596 k( 236) = ( 0.2750000 0.5000000 0.5000000), wk = 0.0026596 k( 237) = ( 0.2875000 0.5000000 0.5000000), wk = 0.0026596 k( 238) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0026596 k( 239) = ( 0.3125000 0.5000000 0.5000000), wk = 0.0026596 k( 240) = ( 0.3250000 0.5000000 0.5000000), wk = 0.0026596 k( 241) = ( 0.3375000 0.5000000 0.5000000), wk = 0.0026596 k( 242) = ( 0.3500000 0.5000000 0.5000000), wk = 0.0026596 k( 243) = ( 0.3625000 0.5000000 0.5000000), wk = 0.0026596 k( 244) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0026596 k( 245) = ( 0.3875000 0.5000000 0.5000000), wk = 0.0026596 k( 246) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0026596 k( 247) = ( 0.4125000 0.5000000 0.5000000), wk = 0.0026596 k( 248) = ( 0.4250000 0.5000000 0.5000000), wk = 0.0026596 k( 249) = ( 0.4375000 0.5000000 0.5000000), wk = 0.0026596 k( 250) = ( 0.4500000 0.5000000 0.5000000), wk = 0.0026596 k( 251) = ( 0.4625000 0.5000000 0.5000000), wk = 0.0026596 k( 252) = ( 0.4750000 0.5000000 0.5000000), wk = 0.0026596 k( 253) = ( 0.4875000 0.5000000 0.5000000), wk = 0.0026596 k( 254) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026596 k( 255) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026596 k( 256) = ( 0.4912281 0.4912281 0.5000000), wk = 0.0026596 k( 257) = ( 0.4824561 0.4824561 0.5000000), wk = 0.0026596 k( 258) = ( 0.4736842 0.4736842 0.5000000), wk = 0.0026596 k( 259) = ( 0.4649123 0.4649123 0.5000000), wk = 0.0026596 k( 260) = ( 0.4561404 0.4561404 0.5000000), wk = 0.0026596 k( 261) = ( 0.4473684 0.4473684 0.5000000), wk = 0.0026596 k( 262) = ( 0.4385965 0.4385965 0.5000000), wk = 0.0026596 k( 263) = ( 0.4298246 0.4298246 0.5000000), wk = 0.0026596 k( 264) = ( 0.4210526 0.4210526 0.5000000), wk = 0.0026596 k( 265) = ( 0.4122807 0.4122807 0.5000000), wk = 0.0026596 k( 266) = ( 0.4035088 0.4035088 0.5000000), wk = 0.0026596 k( 267) = ( 0.3947368 0.3947368 0.5000000), wk = 0.0026596 k( 268) = ( 0.3859649 0.3859649 0.5000000), wk = 0.0026596 k( 269) = ( 0.3771930 0.3771930 0.5000000), wk = 0.0026596 k( 270) = ( 0.3684211 0.3684211 0.5000000), wk = 0.0026596 k( 271) = ( 0.3596491 0.3596491 0.5000000), wk = 0.0026596 k( 272) = ( 0.3508772 0.3508772 0.5000000), wk = 0.0026596 k( 273) = ( 0.3421053 0.3421053 0.5000000), wk = 0.0026596 k( 274) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0026596 k( 275) = ( 0.3245614 0.3245614 0.5000000), wk = 0.0026596 k( 276) = ( 0.3157895 0.3157895 0.5000000), wk = 0.0026596 k( 277) = ( 0.3070175 0.3070175 0.5000000), wk = 0.0026596 k( 278) = ( 0.2982456 0.2982456 0.5000000), wk = 0.0026596 k( 279) = ( 0.2894737 0.2894737 0.5000000), wk = 0.0026596 k( 280) = ( 0.2807018 0.2807018 0.5000000), wk = 0.0026596 k( 281) = ( 0.2719298 0.2719298 0.5000000), wk = 0.0026596 k( 282) = ( 0.2631579 0.2631579 0.5000000), wk = 0.0026596 k( 283) = ( 0.2543860 0.2543860 0.5000000), wk = 0.0026596 k( 284) = ( 0.2456140 0.2456140 0.5000000), wk = 0.0026596 k( 285) = ( 0.2368421 0.2368421 0.5000000), wk = 0.0026596 k( 286) = ( 0.2280702 0.2280702 0.5000000), wk = 0.0026596 k( 287) = ( 0.2192983 0.2192983 0.5000000), wk = 0.0026596 k( 288) = ( 0.2105263 0.2105263 0.5000000), wk = 0.0026596 k( 289) = ( 0.2017544 0.2017544 0.5000000), wk = 0.0026596 k( 290) = ( 0.1929825 0.1929825 0.5000000), wk = 0.0026596 k( 291) = ( 0.1842105 0.1842105 0.5000000), wk = 0.0026596 k( 292) = ( 0.1754386 0.1754386 0.5000000), wk = 0.0026596 k( 293) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0026596 k( 294) = ( 0.1578947 0.1578947 0.5000000), wk = 0.0026596 k( 295) = ( 0.1491228 0.1491228 0.5000000), wk = 0.0026596 k( 296) = ( 0.1403509 0.1403509 0.5000000), wk = 0.0026596 k( 297) = ( 0.1315790 0.1315790 0.5000000), wk = 0.0026596 k( 298) = ( 0.1228070 0.1228070 0.5000000), wk = 0.0026596 k( 299) = ( 0.1140351 0.1140351 0.5000000), wk = 0.0026596 k( 300) = ( 0.1052632 0.1052632 0.5000000), wk = 0.0026596 k( 301) = ( 0.0964912 0.0964912 0.5000000), wk = 0.0026596 k( 302) = ( 0.0877193 0.0877193 0.5000000), wk = 0.0026596 k( 303) = ( 0.0789474 0.0789474 0.5000000), wk = 0.0026596 k( 304) = ( 0.0701754 0.0701754 0.5000000), wk = 0.0026596 k( 305) = ( 0.0614035 0.0614035 0.5000000), wk = 0.0026596 k( 306) = ( 0.0526316 0.0526316 0.5000000), wk = 0.0026596 k( 307) = ( 0.0438597 0.0438597 0.5000000), wk = 0.0026596 k( 308) = ( 0.0350877 0.0350877 0.5000000), wk = 0.0026596 k( 309) = ( 0.0263158 0.0263158 0.5000000), wk = 0.0026596 k( 310) = ( 0.0175439 0.0175439 0.5000000), wk = 0.0026596 k( 311) = ( 0.0087719 0.0087719 0.5000000), wk = 0.0026596 k( 312) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026596 k( 313) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026596 k( 314) = ( 0.0000000 0.5000000 0.0161290), wk = 0.0026596 k( 315) = ( 0.0000000 0.5000000 0.0322581), wk = 0.0026596 k( 316) = ( 0.0000000 0.5000000 0.0483871), wk = 0.0026596 k( 317) = ( 0.0000000 0.5000000 0.0645161), wk = 0.0026596 k( 318) = ( 0.0000000 0.5000000 0.0806452), wk = 0.0026596 k( 319) = ( 0.0000000 0.5000000 0.0967742), wk = 0.0026596 k( 320) = ( 0.0000000 0.5000000 0.1129032), wk = 0.0026596 k( 321) = ( 0.0000000 0.5000000 0.1290323), wk = 0.0026596 k( 322) = ( 0.0000000 0.5000000 0.1451613), wk = 0.0026596 k( 323) = ( 0.0000000 0.5000000 0.1612903), wk = 0.0026596 k( 324) = ( 0.0000000 0.5000000 0.1774194), wk = 0.0026596 k( 325) = ( 0.0000000 0.5000000 0.1935484), wk = 0.0026596 k( 326) = ( 0.0000000 0.5000000 0.2096774), wk = 0.0026596 k( 327) = ( 0.0000000 0.5000000 0.2258064), wk = 0.0026596 k( 328) = ( 0.0000000 0.5000000 0.2419355), wk = 0.0026596 k( 329) = ( 0.0000000 0.5000000 0.2580645), wk = 0.0026596 k( 330) = ( 0.0000000 0.5000000 0.2741936), wk = 0.0026596 k( 331) = ( 0.0000000 0.5000000 0.2903226), wk = 0.0026596 k( 332) = ( 0.0000000 0.5000000 0.3064516), wk = 0.0026596 k( 333) = ( 0.0000000 0.5000000 0.3225807), wk = 0.0026596 k( 334) = ( 0.0000000 0.5000000 0.3387097), wk = 0.0026596 k( 335) = ( 0.0000000 0.5000000 0.3548387), wk = 0.0026596 k( 336) = ( 0.0000000 0.5000000 0.3709677), wk = 0.0026596 k( 337) = ( 0.0000000 0.5000000 0.3870968), wk = 0.0026596 k( 338) = ( 0.0000000 0.5000000 0.4032258), wk = 0.0026596 k( 339) = ( 0.0000000 0.5000000 0.4193548), wk = 0.0026596 k( 340) = ( 0.0000000 0.5000000 0.4354839), wk = 0.0026596 k( 341) = ( 0.0000000 0.5000000 0.4516129), wk = 0.0026596 k( 342) = ( 0.0000000 0.5000000 0.4677419), wk = 0.0026596 k( 343) = ( 0.0000000 0.5000000 0.4838710), wk = 0.0026596 k( 344) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0026596 k( 345) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026596 k( 346) = ( 0.5000000 0.5000000 0.0161290), wk = 0.0026596 k( 347) = ( 0.5000000 0.5000000 0.0322581), wk = 0.0026596 k( 348) = ( 0.5000000 0.5000000 0.0483871), wk = 0.0026596 k( 349) = ( 0.5000000 0.5000000 0.0645161), wk = 0.0026596 k( 350) = ( 0.5000000 0.5000000 0.0806452), wk = 0.0026596 k( 351) = ( 0.5000000 0.5000000 0.0967742), wk = 0.0026596 k( 352) = ( 0.5000000 0.5000000 0.1129032), wk = 0.0026596 k( 353) = ( 0.5000000 0.5000000 0.1290323), wk = 0.0026596 k( 354) = ( 0.5000000 0.5000000 0.1451613), wk = 0.0026596 k( 355) = ( 0.5000000 0.5000000 0.1612903), wk = 0.0026596 k( 356) = ( 0.5000000 0.5000000 0.1774194), wk = 0.0026596 k( 357) = ( 0.5000000 0.5000000 0.1935484), wk = 0.0026596 k( 358) = ( 0.5000000 0.5000000 0.2096774), wk = 0.0026596 k( 359) = ( 0.5000000 0.5000000 0.2258064), wk = 0.0026596 k( 360) = ( 0.5000000 0.5000000 0.2419355), wk = 0.0026596 k( 361) = ( 0.5000000 0.5000000 0.2580645), wk = 0.0026596 k( 362) = ( 0.5000000 0.5000000 0.2741936), wk = 0.0026596 k( 363) = ( 0.5000000 0.5000000 0.2903226), wk = 0.0026596 k( 364) = ( 0.5000000 0.5000000 0.3064516), wk = 0.0026596 k( 365) = ( 0.5000000 0.5000000 0.3225807), wk = 0.0026596 k( 366) = ( 0.5000000 0.5000000 0.3387097), wk = 0.0026596 k( 367) = ( 0.5000000 0.5000000 0.3548387), wk = 0.0026596 k( 368) = ( 0.5000000 0.5000000 0.3709677), wk = 0.0026596 k( 369) = ( 0.5000000 0.5000000 0.3870968), wk = 0.0026596 k( 370) = ( 0.5000000 0.5000000 0.4032258), wk = 0.0026596 k( 371) = ( 0.5000000 0.5000000 0.4193548), wk = 0.0026596 k( 372) = ( 0.5000000 0.5000000 0.4354839), wk = 0.0026596 k( 373) = ( 0.5000000 0.5000000 0.4516129), wk = 0.0026596 k( 374) = ( 0.5000000 0.5000000 0.4677419), wk = 0.0026596 k( 375) = ( 0.5000000 0.5000000 0.4838710), wk = 0.0026596 k( 376) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026596 Dense grid: 52503 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 21273 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 170, 28) NL pseudopotentials 0.07 Mb ( 85, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1460) G-vector shells 0.01 Mb ( 742) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 170, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 56, 2, 28) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./N2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.8 secs Computing kpt #: 2 total cpu time spent up to now is 0.9 secs Computing kpt #: 3 total cpu time spent up to now is 1.0 secs Computing kpt #: 4 total cpu time spent up to now is 1.1 secs Computing kpt #: 5 total cpu time spent up to now is 1.2 secs Computing kpt #: 6 total cpu time spent up to now is 1.3 secs Computing kpt #: 7 total cpu time spent up to now is 1.3 secs Computing kpt #: 8 total cpu time spent up to now is 1.4 secs Computing kpt #: 9 total cpu time spent up to now is 1.5 secs Computing kpt #: 10 total cpu time spent up to now is 1.6 secs Computing kpt #: 11 total cpu time spent up to now is 1.6 secs Computing kpt #: 12 total cpu time spent up to now is 1.7 secs Computing kpt #: 13 total cpu time spent up to now is 1.8 secs Computing kpt #: 14 total cpu time spent up to now is 1.9 secs Computing kpt #: 15 total cpu time spent up to now is 2.0 secs Computing kpt #: 16 total cpu time spent up to now is 2.1 secs Computing kpt #: 17 total cpu time spent up to now is 2.2 secs Computing kpt #: 18 total cpu time spent up to now is 2.2 secs Computing kpt #: 19 total cpu time spent up to now is 2.3 secs Computing kpt #: 20 total cpu time spent up to now is 2.4 secs Computing kpt #: 21 total cpu time spent up to now is 2.5 secs Computing kpt #: 22 total cpu time spent up to now is 2.6 secs Computing kpt #: 23 total cpu time spent up to now is 2.7 secs Computing kpt #: 24 total cpu time spent up to now is 2.7 secs Computing kpt #: 25 total cpu time spent up to now is 2.8 secs Computing kpt #: 26 total cpu time spent up to now is 2.9 secs Computing kpt #: 27 total cpu time spent up to now is 3.0 secs Computing kpt #: 28 total cpu time spent up to now is 3.1 secs Computing kpt #: 29 total cpu time spent up to now is 3.2 secs Computing kpt #: 30 total cpu time spent up to now is 3.3 secs Computing kpt #: 31 total cpu time spent up to now is 3.3 secs Computing kpt #: 32 total cpu time spent up to now is 3.4 secs Computing kpt #: 33 total cpu time spent up to now is 3.5 secs Computing kpt #: 34 total cpu time spent up to now is 3.6 secs Computing kpt #: 35 total cpu time spent up to now is 3.7 secs Computing kpt #: 36 total cpu time spent up to now is 3.8 secs Computing kpt #: 37 total cpu time spent up to now is 3.9 secs Computing kpt #: 38 total cpu time spent up to now is 4.0 secs Computing kpt #: 39 total cpu time spent up to now is 4.0 secs Computing kpt #: 40 total cpu time spent up to now is 4.1 secs Computing kpt #: 41 total cpu time spent up to now is 4.2 secs Computing kpt #: 42 total cpu time spent up to now is 4.3 secs Computing kpt #: 43 total cpu time spent up to now is 4.4 secs Computing kpt #: 44 total cpu time spent up to now is 4.5 secs Computing kpt #: 45 total cpu time spent up to now is 4.6 secs Computing kpt #: 46 total cpu time spent up to now is 4.7 secs Computing kpt #: 47 total cpu time spent up to now is 4.7 secs Computing kpt #: 48 total cpu time spent up to now is 4.8 secs Computing kpt #: 49 total cpu time spent up to now is 4.9 secs Computing kpt #: 50 total cpu time spent up to now is 5.0 secs Computing kpt #: 51 total cpu time spent up to now is 5.1 secs Computing kpt #: 52 total cpu time spent up to now is 5.2 secs Computing kpt #: 53 total cpu time spent up to now is 5.3 secs Computing kpt #: 54 total cpu time spent up to now is 5.4 secs Computing kpt #: 55 total cpu time spent up to now is 5.4 secs Computing kpt #: 56 total cpu time spent up to now is 5.5 secs Computing kpt #: 57 total cpu time spent up to now is 5.6 secs Computing kpt #: 58 total cpu time spent up to now is 5.7 secs Computing kpt #: 59 total cpu time spent up to now is 5.8 secs Computing kpt #: 60 total cpu time spent up to now is 5.9 secs Computing kpt #: 61 total cpu time spent up to now is 6.0 secs Computing kpt #: 62 total cpu time spent up to now is 6.1 secs Computing kpt #: 63 total cpu time spent up to now is 6.1 secs Computing kpt #: 64 total cpu time spent up to now is 6.2 secs Computing kpt #: 65 total cpu time spent up to now is 6.3 secs Computing kpt #: 66 total cpu time spent up to now is 6.4 secs Computing kpt #: 67 total cpu time spent up to now is 6.5 secs Computing kpt #: 68 total cpu time spent up to now is 6.6 secs Computing kpt #: 69 total cpu time spent up to now is 6.7 secs Computing kpt #: 70 total cpu time spent up to now is 6.7 secs Computing kpt #: 71 total cpu time spent up to now is 6.8 secs Computing kpt #: 72 total cpu time spent up to now is 6.9 secs Computing kpt #: 73 total cpu time spent up to now is 7.0 secs Computing kpt #: 74 total cpu time spent up to now is 7.1 secs Computing kpt #: 75 total cpu time spent up to now is 7.2 secs Computing kpt #: 76 total cpu time spent up to now is 7.3 secs Computing kpt #: 77 total cpu time spent up to now is 7.3 secs Computing kpt #: 78 total cpu time spent up to now is 7.4 secs Computing kpt #: 79 total cpu time spent up to now is 7.5 secs Computing kpt #: 80 total cpu time spent up to now is 7.6 secs Computing kpt #: 81 total cpu time spent up to now is 7.7 secs Computing kpt #: 82 total cpu time spent up to now is 7.8 secs Computing kpt #: 83 total cpu time spent up to now is 7.8 secs Computing kpt #: 84 total cpu time spent up to now is 7.9 secs Computing kpt #: 85 total cpu time spent up to now is 8.0 secs Computing kpt #: 86 total cpu time spent up to now is 8.1 secs Computing kpt #: 87 total cpu time spent up to now is 8.2 secs Computing kpt #: 88 total cpu time spent up to now is 8.3 secs Computing kpt #: 89 total cpu time spent up to now is 8.3 secs Computing kpt #: 90 total cpu time spent up to now is 8.4 secs Computing kpt #: 91 total cpu time spent up to now is 8.5 secs Computing kpt #: 92 total cpu time spent up to now is 8.6 secs Computing kpt #: 93 total cpu time spent up to now is 8.7 secs Computing kpt #: 94 total cpu time spent up to now is 8.8 secs Computing kpt #: 95 total cpu time spent up to now is 8.9 secs Computing kpt #: 96 total cpu time spent up to now is 8.9 secs Computing kpt #: 97 total cpu time spent up to now is 9.0 secs Computing kpt #: 98 total cpu time spent up to now is 9.1 secs Computing kpt #: 99 total cpu time spent up to now is 9.2 secs Computing kpt #: 100 total cpu time spent up to now is 9.3 secs Computing kpt #: 101 total cpu time spent up to now is 9.4 secs Computing kpt #: 102 total cpu time spent up to now is 9.4 secs Computing kpt #: 103 total cpu time spent up to now is 9.5 secs Computing kpt #: 104 total cpu time spent up to now is 9.6 secs Computing kpt #: 105 total cpu time spent up to now is 9.7 secs Computing kpt #: 106 total cpu time spent up to now is 9.8 secs Computing kpt #: 107 total cpu time spent up to now is 9.9 secs Computing kpt #: 108 total cpu time spent up to now is 10.0 secs Computing kpt #: 109 total cpu time spent up to now is 10.1 secs Computing kpt #: 110 total cpu time spent up to now is 10.1 secs Computing kpt #: 111 total cpu time spent up to now is 10.2 secs Computing kpt #: 112 total cpu time spent up to now is 10.3 secs Computing kpt #: 113 total cpu time spent up to now is 10.4 secs Computing kpt #: 114 total cpu time spent up to now is 10.5 secs Computing kpt #: 115 total cpu time spent up to now is 10.6 secs Computing kpt #: 116 total cpu time spent up to now is 10.7 secs Computing kpt #: 117 total cpu time spent up to now is 10.7 secs Computing kpt #: 118 total cpu time spent up to now is 10.8 secs Computing kpt #: 119 total cpu time spent up to now is 10.9 secs Computing kpt #: 120 total cpu time spent up to now is 11.0 secs Computing kpt #: 121 total cpu time spent up to now is 11.1 secs Computing kpt #: 122 total cpu time spent up to now is 11.2 secs Computing kpt #: 123 total cpu time spent up to now is 11.2 secs Computing kpt #: 124 total cpu time spent up to now is 11.3 secs Computing kpt #: 125 total cpu time spent up to now is 11.4 secs Computing kpt #: 126 total cpu time spent up to now is 11.5 secs Computing kpt #: 127 total cpu time spent up to now is 11.6 secs Computing kpt #: 128 total cpu time spent up to now is 11.7 secs Computing kpt #: 129 total cpu time spent up to now is 11.7 secs Computing kpt #: 130 total cpu time spent up to now is 11.8 secs Computing kpt #: 131 total cpu time spent up to now is 11.9 secs Computing kpt #: 132 total cpu time spent up to now is 12.0 secs Computing kpt #: 133 total cpu time spent up to now is 12.1 secs Computing kpt #: 134 total cpu time spent up to now is 12.1 secs Computing kpt #: 135 total cpu time spent up to now is 12.2 secs Computing kpt #: 136 total cpu time spent up to now is 12.3 secs Computing kpt #: 137 total cpu time spent up to now is 12.4 secs Computing kpt #: 138 total cpu time spent up to now is 12.5 secs Computing kpt #: 139 total cpu time spent up to now is 12.5 secs Computing kpt #: 140 total cpu time spent up to now is 12.6 secs Computing kpt #: 141 total cpu time spent up to now is 12.7 secs Computing kpt #: 142 total cpu time spent up to now is 12.8 secs Computing kpt #: 143 total cpu time spent up to now is 12.9 secs Computing kpt #: 144 total cpu time spent up to now is 12.9 secs Computing kpt #: 145 total cpu time spent up to now is 13.0 secs Computing kpt #: 146 total cpu time spent up to now is 13.1 secs Computing kpt #: 147 total cpu time spent up to now is 13.2 secs Computing kpt #: 148 total cpu time spent up to now is 13.3 secs Computing kpt #: 149 total cpu time spent up to now is 13.3 secs Computing kpt #: 150 total cpu time spent up to now is 13.4 secs Computing kpt #: 151 total cpu time spent up to now is 13.5 secs Computing kpt #: 152 total cpu time spent up to now is 13.6 secs Computing kpt #: 153 total cpu time spent up to now is 13.6 secs Computing kpt #: 154 total cpu time spent up to now is 13.7 secs Computing kpt #: 155 total cpu time spent up to now is 13.8 secs Computing kpt #: 156 total cpu time spent up to now is 13.9 secs Computing kpt #: 157 total cpu time spent up to now is 14.0 secs Computing kpt #: 158 total cpu time spent up to now is 14.0 secs Computing kpt #: 159 total cpu time spent up to now is 14.1 secs Computing kpt #: 160 total cpu time spent up to now is 14.2 secs Computing kpt #: 161 total cpu time spent up to now is 14.3 secs Computing kpt #: 162 total cpu time spent up to now is 14.3 secs Computing kpt #: 163 total cpu time spent up to now is 14.4 secs Computing kpt #: 164 total cpu time spent up to now is 14.5 secs Computing kpt #: 165 total cpu time spent up to now is 14.6 secs Computing kpt #: 166 total cpu time spent up to now is 14.7 secs Computing kpt #: 167 total cpu time spent up to now is 14.7 secs Computing kpt #: 168 total cpu time spent up to now is 14.8 secs Computing kpt #: 169 total cpu time spent up to now is 14.9 secs Computing kpt #: 170 total cpu time spent up to now is 15.0 secs Computing kpt #: 171 total cpu time spent up to now is 15.1 secs Computing kpt #: 172 total cpu time spent up to now is 15.1 secs Computing kpt #: 173 total cpu time spent up to now is 15.2 secs Computing kpt #: 174 total cpu time spent up to now is 15.3 secs Computing kpt #: 175 total cpu time spent up to now is 15.4 secs Computing kpt #: 176 total cpu time spent up to now is 15.4 secs Computing kpt #: 177 total cpu time spent up to now is 15.5 secs Computing kpt #: 178 total cpu time spent up to now is 15.6 secs Computing kpt #: 179 total cpu time spent up to now is 15.7 secs Computing kpt #: 180 total cpu time spent up to now is 15.8 secs Computing kpt #: 181 total cpu time spent up to now is 15.8 secs Computing kpt #: 182 total cpu time spent up to now is 15.9 secs Computing kpt #: 183 total cpu time spent up to now is 16.0 secs Computing kpt #: 184 total cpu time spent up to now is 16.1 secs Computing kpt #: 185 total cpu time spent up to now is 16.2 secs Computing kpt #: 186 total cpu time spent up to now is 16.3 secs Computing kpt #: 187 total cpu time spent up to now is 16.3 secs Computing kpt #: 188 total cpu time spent up to now is 16.4 secs Computing kpt #: 189 total cpu time spent up to now is 16.5 secs Computing kpt #: 190 total cpu time spent up to now is 16.6 secs Computing kpt #: 191 total cpu time spent up to now is 16.7 secs Computing kpt #: 192 total cpu time spent up to now is 16.8 secs Computing kpt #: 193 total cpu time spent up to now is 16.8 secs Computing kpt #: 194 total cpu time spent up to now is 16.9 secs Computing kpt #: 195 total cpu time spent up to now is 17.0 secs Computing kpt #: 196 total cpu time spent up to now is 17.1 secs Computing kpt #: 197 total cpu time spent up to now is 17.2 secs Computing kpt #: 198 total cpu time spent up to now is 17.3 secs Computing kpt #: 199 total cpu time spent up to now is 17.4 secs Computing kpt #: 200 total cpu time spent up to now is 17.4 secs Computing kpt #: 201 total cpu time spent up to now is 17.5 secs Computing kpt #: 202 total cpu time spent up to now is 17.6 secs Computing kpt #: 203 total cpu time spent up to now is 17.7 secs Computing kpt #: 204 total cpu time spent up to now is 17.8 secs Computing kpt #: 205 total cpu time spent up to now is 17.9 secs Computing kpt #: 206 total cpu time spent up to now is 18.0 secs Computing kpt #: 207 total cpu time spent up to now is 18.0 secs Computing kpt #: 208 total cpu time spent up to now is 18.1 secs Computing kpt #: 209 total cpu time spent up to now is 18.2 secs Computing kpt #: 210 total cpu time spent up to now is 18.3 secs Computing kpt #: 211 total cpu time spent up to now is 18.4 secs Computing kpt #: 212 total cpu time spent up to now is 18.5 secs Computing kpt #: 213 total cpu time spent up to now is 18.5 secs Computing kpt #: 214 total cpu time spent up to now is 18.6 secs Computing kpt #: 215 total cpu time spent up to now is 18.7 secs Computing kpt #: 216 total cpu time spent up to now is 18.8 secs Computing kpt #: 217 total cpu time spent up to now is 18.9 secs Computing kpt #: 218 total cpu time spent up to now is 19.0 secs Computing kpt #: 219 total cpu time spent up to now is 19.1 secs Computing kpt #: 220 total cpu time spent up to now is 19.1 secs Computing kpt #: 221 total cpu time spent up to now is 19.2 secs Computing kpt #: 222 total cpu time spent up to now is 19.3 secs Computing kpt #: 223 total cpu time spent up to now is 19.4 secs Computing kpt #: 224 total cpu time spent up to now is 19.5 secs Computing kpt #: 225 total cpu time spent up to now is 19.6 secs Computing kpt #: 226 total cpu time spent up to now is 19.7 secs Computing kpt #: 227 total cpu time spent up to now is 19.7 secs Computing kpt #: 228 total cpu time spent up to now is 19.8 secs Computing kpt #: 229 total cpu time spent up to now is 19.9 secs Computing kpt #: 230 total cpu time spent up to now is 20.0 secs Computing kpt #: 231 total cpu time spent up to now is 20.1 secs Computing kpt #: 232 total cpu time spent up to now is 20.2 secs Computing kpt #: 233 total cpu time spent up to now is 20.3 secs Computing kpt #: 234 total cpu time spent up to now is 20.4 secs Computing kpt #: 235 total cpu time spent up to now is 20.5 secs Computing kpt #: 236 total cpu time spent up to now is 20.6 secs Computing kpt #: 237 total cpu time spent up to now is 20.6 secs Computing kpt #: 238 total cpu time spent up to now is 20.7 secs Computing kpt #: 239 total cpu time spent up to now is 20.8 secs Computing kpt #: 240 total cpu time spent up to now is 20.9 secs Computing kpt #: 241 total cpu time spent up to now is 21.0 secs Computing kpt #: 242 total cpu time spent up to now is 21.1 secs Computing kpt #: 243 total cpu time spent up to now is 21.2 secs Computing kpt #: 244 total cpu time spent up to now is 21.3 secs Computing kpt #: 245 total cpu time spent up to now is 21.4 secs Computing kpt #: 246 total cpu time spent up to now is 21.4 secs Computing kpt #: 247 total cpu time spent up to now is 21.5 secs Computing kpt #: 248 total cpu time spent up to now is 21.6 secs Computing kpt #: 249 total cpu time spent up to now is 21.7 secs Computing kpt #: 250 total cpu time spent up to now is 21.8 secs Computing kpt #: 251 total cpu time spent up to now is 21.9 secs Computing kpt #: 252 total cpu time spent up to now is 22.0 secs Computing kpt #: 253 total cpu time spent up to now is 22.0 secs Computing kpt #: 254 total cpu time spent up to now is 22.1 secs Computing kpt #: 255 total cpu time spent up to now is 22.2 secs Computing kpt #: 256 total cpu time spent up to now is 22.3 secs Computing kpt #: 257 total cpu time spent up to now is 22.4 secs Computing kpt #: 258 total cpu time spent up to now is 22.5 secs Computing kpt #: 259 total cpu time spent up to now is 22.5 secs Computing kpt #: 260 total cpu time spent up to now is 22.6 secs Computing kpt #: 261 total cpu time spent up to now is 22.7 secs Computing kpt #: 262 total cpu time spent up to now is 22.8 secs Computing kpt #: 263 total cpu time spent up to now is 22.9 secs Computing kpt #: 264 total cpu time spent up to now is 23.0 secs Computing kpt #: 265 total cpu time spent up to now is 23.0 secs Computing kpt #: 266 total cpu time spent up to now is 23.1 secs Computing kpt #: 267 total cpu time spent up to now is 23.2 secs Computing kpt #: 268 total cpu time spent up to now is 23.3 secs Computing kpt #: 269 total cpu time spent up to now is 23.4 secs Computing kpt #: 270 total cpu time spent up to now is 23.5 secs Computing kpt #: 271 total cpu time spent up to now is 23.5 secs Computing kpt #: 272 total cpu time spent up to now is 23.6 secs Computing kpt #: 273 total cpu time spent up to now is 23.7 secs Computing kpt #: 274 total cpu time spent up to now is 23.8 secs Computing kpt #: 275 total cpu time spent up to now is 23.9 secs Computing kpt #: 276 total cpu time spent up to now is 24.0 secs Computing kpt #: 277 total cpu time spent up to now is 24.1 secs Computing kpt #: 278 total cpu time spent up to now is 24.1 secs Computing kpt #: 279 total cpu time spent up to now is 24.2 secs Computing kpt #: 280 total cpu time spent up to now is 24.3 secs Computing kpt #: 281 total cpu time spent up to now is 24.4 secs Computing kpt #: 282 total cpu time spent up to now is 24.5 secs Computing kpt #: 283 total cpu time spent up to now is 24.6 secs Computing kpt #: 284 total cpu time spent up to now is 24.7 secs Computing kpt #: 285 total cpu time spent up to now is 24.7 secs Computing kpt #: 286 total cpu time spent up to now is 24.8 secs Computing kpt #: 287 total cpu time spent up to now is 24.9 secs Computing kpt #: 288 total cpu time spent up to now is 25.0 secs Computing kpt #: 289 total cpu time spent up to now is 25.1 secs Computing kpt #: 290 total cpu time spent up to now is 25.2 secs Computing kpt #: 291 total cpu time spent up to now is 25.3 secs Computing kpt #: 292 total cpu time spent up to now is 25.3 secs Computing kpt #: 293 total cpu time spent up to now is 25.4 secs Computing kpt #: 294 total cpu time spent up to now is 25.5 secs Computing kpt #: 295 total cpu time spent up to now is 25.6 secs Computing kpt #: 296 total cpu time spent up to now is 25.7 secs Computing kpt #: 297 total cpu time spent up to now is 25.8 secs Computing kpt #: 298 total cpu time spent up to now is 25.8 secs Computing kpt #: 299 total cpu time spent up to now is 25.9 secs Computing kpt #: 300 total cpu time spent up to now is 26.0 secs Computing kpt #: 301 total cpu time spent up to now is 26.1 secs Computing kpt #: 302 total cpu time spent up to now is 26.2 secs Computing kpt #: 303 total cpu time spent up to now is 26.3 secs Computing kpt #: 304 total cpu time spent up to now is 26.3 secs Computing kpt #: 305 total cpu time spent up to now is 26.4 secs Computing kpt #: 306 total cpu time spent up to now is 26.5 secs Computing kpt #: 307 total cpu time spent up to now is 26.6 secs Computing kpt #: 308 total cpu time spent up to now is 26.6 secs Computing kpt #: 309 total cpu time spent up to now is 26.7 secs Computing kpt #: 310 total cpu time spent up to now is 26.8 secs Computing kpt #: 311 total cpu time spent up to now is 26.9 secs Computing kpt #: 312 total cpu time spent up to now is 27.0 secs Computing kpt #: 313 total cpu time spent up to now is 27.0 secs Computing kpt #: 314 total cpu time spent up to now is 27.1 secs Computing kpt #: 315 total cpu time spent up to now is 27.2 secs Computing kpt #: 316 total cpu time spent up to now is 27.3 secs Computing kpt #: 317 total cpu time spent up to now is 27.4 secs Computing kpt #: 318 total cpu time spent up to now is 27.5 secs Computing kpt #: 319 total cpu time spent up to now is 27.6 secs Computing kpt #: 320 total cpu time spent up to now is 27.7 secs Computing kpt #: 321 total cpu time spent up to now is 27.7 secs Computing kpt #: 322 total cpu time spent up to now is 27.8 secs Computing kpt #: 323 total cpu time spent up to now is 27.9 secs Computing kpt #: 324 total cpu time spent up to now is 28.0 secs Computing kpt #: 325 total cpu time spent up to now is 28.1 secs Computing kpt #: 326 total cpu time spent up to now is 28.2 secs Computing kpt #: 327 total cpu time spent up to now is 28.3 secs Computing kpt #: 328 total cpu time spent up to now is 28.3 secs Computing kpt #: 329 total cpu time spent up to now is 28.4 secs Computing kpt #: 330 total cpu time spent up to now is 28.5 secs Computing kpt #: 331 total cpu time spent up to now is 28.6 secs Computing kpt #: 332 total cpu time spent up to now is 28.7 secs Computing kpt #: 333 total cpu time spent up to now is 28.8 secs Computing kpt #: 334 total cpu time spent up to now is 28.9 secs Computing kpt #: 335 total cpu time spent up to now is 28.9 secs Computing kpt #: 336 total cpu time spent up to now is 29.0 secs Computing kpt #: 337 total cpu time spent up to now is 29.1 secs Computing kpt #: 338 total cpu time spent up to now is 29.2 secs Computing kpt #: 339 total cpu time spent up to now is 29.3 secs Computing kpt #: 340 total cpu time spent up to now is 29.4 secs Computing kpt #: 341 total cpu time spent up to now is 29.4 secs Computing kpt #: 342 total cpu time spent up to now is 29.5 secs Computing kpt #: 343 total cpu time spent up to now is 29.6 secs Computing kpt #: 344 total cpu time spent up to now is 29.7 secs Computing kpt #: 345 total cpu time spent up to now is 29.8 secs Computing kpt #: 346 total cpu time spent up to now is 29.9 secs Computing kpt #: 347 total cpu time spent up to now is 29.9 secs Computing kpt #: 348 total cpu time spent up to now is 30.0 secs Computing kpt #: 349 total cpu time spent up to now is 30.1 secs Computing kpt #: 350 total cpu time spent up to now is 30.2 secs Computing kpt #: 351 total cpu time spent up to now is 30.3 secs Computing kpt #: 352 total cpu time spent up to now is 30.3 secs Computing kpt #: 353 total cpu time spent up to now is 30.4 secs Computing kpt #: 354 total cpu time spent up to now is 30.5 secs Computing kpt #: 355 total cpu time spent up to now is 30.6 secs Computing kpt #: 356 total cpu time spent up to now is 30.7 secs Computing kpt #: 357 total cpu time spent up to now is 30.8 secs Computing kpt #: 358 total cpu time spent up to now is 30.8 secs Computing kpt #: 359 total cpu time spent up to now is 30.9 secs Computing kpt #: 360 total cpu time spent up to now is 31.5 secs Computing kpt #: 361 total cpu time spent up to now is 31.5 secs Computing kpt #: 362 total cpu time spent up to now is 31.6 secs Computing kpt #: 363 total cpu time spent up to now is 31.7 secs Computing kpt #: 364 total cpu time spent up to now is 31.8 secs Computing kpt #: 365 total cpu time spent up to now is 31.9 secs Computing kpt #: 366 total cpu time spent up to now is 32.0 secs Computing kpt #: 367 total cpu time spent up to now is 32.1 secs Computing kpt #: 368 total cpu time spent up to now is 32.1 secs Computing kpt #: 369 total cpu time spent up to now is 32.2 secs Computing kpt #: 370 total cpu time spent up to now is 32.3 secs Computing kpt #: 371 total cpu time spent up to now is 32.4 secs Computing kpt #: 372 total cpu time spent up to now is 32.5 secs Computing kpt #: 373 total cpu time spent up to now is 32.6 secs Computing kpt #: 374 total cpu time spent up to now is 32.6 secs Computing kpt #: 375 total cpu time spent up to now is 32.7 secs Computing kpt #: 376 total cpu time spent up to now is 32.8 secs ethr = 5.00E-08, avg # of iterations = 6.8 total cpu time spent up to now is 32.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -24.0262 -24.0262 -23.9444 -23.9444 -8.0259 -8.0259 -8.0244 -8.0244 -7.3881 -7.3881 -6.7117 -6.7117 -6.7094 -6.7094 -6.6007 -6.6007 -6.1786 -6.1786 -5.1514 -5.1514 2.2340 2.2340 3.3584 3.3584 3.7629 3.7629 3.7630 3.7630 k = 0.0000 0.0125-0.0000 ( 2637 PWs) bands (ev): -24.0261 -24.0261 -23.9445 -23.9445 -8.0264 -8.0264 -8.0249 -8.0249 -7.3878 -7.3878 -6.7130 -6.7130 -6.7102 -6.7102 -6.6009 -6.6009 -6.1761 -6.1761 -5.1511 -5.1511 2.2354 2.2354 3.3591 3.3591 3.7625 3.7625 3.7626 3.7626 k = 0.0000 0.0250-0.0000 ( 2641 PWs) bands (ev): -24.0260 -24.0260 -23.9445 -23.9445 -8.0279 -8.0279 -8.0263 -8.0263 -7.3867 -7.3867 -6.7179 -6.7179 -6.7115 -6.7115 -6.6017 -6.6017 -6.1688 -6.1688 -5.1504 -5.1504 2.2396 2.2396 3.3613 3.3613 3.7612 3.7612 3.7616 3.7616 k = 0.0000 0.0375-0.0000 ( 2649 PWs) bands (ev): -24.0258 -24.0258 -23.9445 -23.9445 -8.0305 -8.0305 -8.0287 -8.0287 -7.3850 -7.3850 -6.7263 -6.7263 -6.7130 -6.7130 -6.6029 -6.6029 -6.1569 -6.1569 -5.1492 -5.1492 2.2466 2.2466 3.3648 3.3648 3.7590 3.7590 3.7598 3.7598 k = 0.0000 0.0500-0.0000 ( 2649 PWs) bands (ev): -24.0254 -24.0254 -23.9446 -23.9446 -8.0341 -8.0341 -8.0319 -8.0319 -7.3826 -7.3826 -6.7374 -6.7374 -6.7150 -6.7150 -6.6046 -6.6046 -6.1410 -6.1410 -5.1475 -5.1475 2.2564 2.2564 3.3698 3.3698 3.7560 3.7560 3.7573 3.7573 k = 0.0000 0.0625-0.0000 ( 2637 PWs) bands (ev): -24.0249 -24.0249 -23.9447 -23.9447 -8.0388 -8.0388 -8.0358 -8.0358 -7.3795 -7.3795 -6.7505 -6.7505 -6.7173 -6.7173 -6.6067 -6.6067 -6.1215 -6.1215 -5.1453 -5.1453 2.2690 2.2690 3.3762 3.3762 3.7522 3.7522 3.7543 3.7543 k = 0.0000 0.0750-0.0000 ( 2637 PWs) bands (ev): -24.0243 -24.0243 -23.9448 -23.9448 -8.0445 -8.0445 -8.0407 -8.0407 -7.3756 -7.3756 -6.7652 -6.7652 -6.7202 -6.7202 -6.6094 -6.6094 -6.0992 -6.0992 -5.1429 -5.1429 2.2841 2.2841 3.3839 3.3839 3.7476 3.7476 3.7506 3.7506 k = 0.0000 0.0875-0.0000 ( 2641 PWs) bands (ev): -24.0236 -24.0236 -23.9449 -23.9449 -8.0512 -8.0512 -8.0463 -8.0463 -7.3712 -7.3712 -6.7810 -6.7810 -6.7236 -6.7236 -6.6125 -6.6125 -6.0745 -6.0745 -5.1401 -5.1401 2.3019 2.3019 3.3927 3.3927 3.7422 3.7422 3.7462 3.7462 k = 0.0000 0.1000-0.0000 ( 2641 PWs) bands (ev): -24.0229 -24.0229 -23.9450 -23.9450 -8.0588 -8.0588 -8.0528 -8.0528 -7.3660 -7.3660 -6.7975 -6.7975 -6.7275 -6.7275 -6.6161 -6.6161 -6.0479 -6.0479 -5.1369 -5.1369 2.3223 2.3223 3.4027 3.4027 3.7362 3.7362 3.7412 3.7412 k = 0.0000 0.1125-0.0000 ( 2650 PWs) bands (ev): -24.0220 -24.0220 -23.9452 -23.9452 -8.0673 -8.0673 -8.0600 -8.0600 -7.3602 -7.3602 -6.8141 -6.8141 -6.7317 -6.7317 -6.6202 -6.6202 -6.0197 -6.0197 -5.1336 -5.1336 2.3450 2.3450 3.4137 3.4137 3.7293 3.7293 3.7356 3.7356 k = 0.0000 0.1250-0.0000 ( 2644 PWs) bands (ev): -24.0211 -24.0211 -23.9454 -23.9454 -8.0765 -8.0765 -8.0681 -8.0681 -7.3536 -7.3536 -6.8306 -6.8306 -6.7363 -6.7363 -6.6247 -6.6247 -5.9904 -5.9904 -5.1301 -5.1301 2.3702 2.3702 3.4257 3.4257 3.7220 3.7220 3.7295 3.7295 k = 0.0000 0.1375-0.0000 ( 2642 PWs) bands (ev): -24.0200 -24.0200 -23.9456 -23.9456 -8.0865 -8.0865 -8.0769 -8.0769 -7.3466 -7.3466 -6.8466 -6.8466 -6.7412 -6.7412 -6.6299 -6.6299 -5.9601 -5.9601 -5.1264 -5.1264 2.3977 2.3977 3.4385 3.4385 3.7140 3.7140 3.7229 3.7229 k = 0.0000 0.1500-0.0000 ( 2644 PWs) bands (ev): -24.0189 -24.0189 -23.9459 -23.9459 -8.0972 -8.0972 -8.0864 -8.0864 -7.3388 -7.3388 -6.8621 -6.8621 -6.7464 -6.7464 -6.6354 -6.6354 -5.9293 -5.9293 -5.1228 -5.1228 2.4272 2.4272 3.4520 3.4520 3.7055 3.7055 3.7157 3.7157 k = 0.0000 0.1625-0.0000 ( 2640 PWs) bands (ev): -24.0176 -24.0176 -23.9462 -23.9462 -8.1084 -8.1084 -8.0965 -8.0965 -7.3305 -7.3305 -6.8768 -6.8768 -6.7519 -6.7519 -6.6412 -6.6412 -5.8980 -5.8980 -5.1192 -5.1192 2.4588 2.4588 3.4662 3.4662 3.6967 3.6967 3.7082 3.7082 k = 0.0000 0.1750-0.0000 ( 2634 PWs) bands (ev): -24.0163 -24.0163 -23.9465 -23.9465 -8.1202 -8.1202 -8.1073 -8.1073 -7.3215 -7.3215 -6.8907 -6.8907 -6.7577 -6.7577 -6.6477 -6.6477 -5.8664 -5.8664 -5.1156 -5.1156 2.4923 2.4923 3.4807 3.4807 3.6875 3.6875 3.7003 3.7003 k = 0.0000 0.1875-0.0000 ( 2646 PWs) bands (ev): -24.0150 -24.0150 -23.9468 -23.9468 -8.1324 -8.1324 -8.1186 -8.1186 -7.3120 -7.3120 -6.9036 -6.9036 -6.7638 -6.7638 -6.6547 -6.6547 -5.8348 -5.8348 -5.1123 -5.1123 2.5276 2.5276 3.4955 3.4955 3.6780 3.6780 3.6917 3.6917 k = 0.0000 0.2000-0.0000 ( 2644 PWs) bands (ev): -24.0135 -24.0135 -23.9472 -23.9472 -8.1450 -8.1450 -8.1305 -8.1305 -7.3020 -7.3020 -6.9155 -6.9155 -6.7700 -6.7700 -6.6621 -6.6621 -5.8031 -5.8031 -5.1091 -5.1091 2.5645 2.5645 3.5105 3.5105 3.6682 3.6682 3.6831 3.6831 k = 0.0000 0.2125-0.0000 ( 2652 PWs) bands (ev): -24.0120 -24.0120 -23.9477 -23.9477 -8.1579 -8.1579 -8.1427 -8.1427 -7.2915 -7.2915 -6.9263 -6.9263 -6.7763 -6.7763 -6.6700 -6.6700 -5.7716 -5.7716 -5.1062 -5.1062 2.6029 2.6029 3.5253 3.5253 3.6582 3.6582 3.6742 3.6742 k = 0.0000 0.2250-0.0000 ( 2652 PWs) bands (ev): -24.0105 -24.0105 -23.9481 -23.9481 -8.1709 -8.1709 -8.1553 -8.1553 -7.2804 -7.2804 -6.9359 -6.9359 -6.7828 -6.7828 -6.6783 -6.6783 -5.7403 -5.7403 -5.1037 -5.1037 2.6426 2.6426 3.5399 3.5399 3.6481 3.6481 3.6651 3.6651 k = 0.0000 0.2375-0.0000 ( 2652 PWs) bands (ev): -24.0088 -24.0088 -23.9486 -23.9486 -8.1840 -8.1840 -8.1681 -8.1681 -7.2689 -7.2689 -6.9445 -6.9445 -6.7894 -6.7894 -6.6870 -6.6870 -5.7094 -5.7094 -5.1016 -5.1016 2.6835 2.6835 3.5541 3.5541 3.6380 3.6380 3.6558 3.6558 k = 0.0000 0.2500-0.0000 ( 2656 PWs) bands (ev): -24.0072 -24.0072 -23.9492 -23.9492 -8.1972 -8.1972 -8.1811 -8.1811 -7.2568 -7.2568 -6.9520 -6.9520 -6.7962 -6.7962 -6.6962 -6.6962 -5.6788 -5.6788 -5.0999 -5.0999 2.7254 2.7254 3.5676 3.5676 3.6279 3.6279 3.6465 3.6465 k = 0.0000 0.2625-0.0000 ( 2654 PWs) bands (ev): -24.0055 -24.0055 -23.9498 -23.9498 -8.2103 -8.2103 -8.1942 -8.1942 -7.2444 -7.2444 -6.9583 -6.9583 -6.8030 -6.8030 -6.7059 -6.7059 -5.6487 -5.6487 -5.0987 -5.0987 2.7681 2.7681 3.5801 3.5801 3.6181 3.6181 3.6372 3.6372 k = 0.0000 0.2750-0.0000 ( 2646 PWs) bands (ev): -24.0037 -24.0037 -23.9504 -23.9504 -8.2232 -8.2232 -8.2073 -8.2073 -7.2315 -7.2315 -6.9636 -6.9636 -6.8098 -6.8098 -6.7160 -6.7160 -5.6191 -5.6191 -5.0980 -5.0980 2.8115 2.8115 3.5911 3.5911 3.6092 3.6092 3.6280 3.6280 k = 0.0000 0.2875-0.0000 ( 2650 PWs) bands (ev): -24.0019 -24.0019 -23.9511 -23.9511 -8.2359 -8.2359 -8.2203 -8.2203 -7.2183 -7.2183 -6.9680 -6.9680 -6.8168 -6.8168 -6.7265 -6.7265 -5.5901 -5.5901 -5.0980 -5.0980 2.8553 2.8553 3.5945 3.5945 3.6062 3.6062 3.6195 3.6195 k = 0.0000 0.3000-0.0000 ( 2652 PWs) bands (ev): -24.0001 -24.0001 -23.9518 -23.9518 -8.2483 -8.2483 -8.2331 -8.2331 -7.2046 -7.2046 -6.9713 -6.9713 -6.8238 -6.8238 -6.7374 -6.7374 -5.5617 -5.5617 -5.0986 -5.0986 2.8994 2.8994 3.5873 3.5873 3.6064 3.6064 3.6176 3.6176 k = 0.0000 0.3125-0.0000 ( 2642 PWs) bands (ev): -23.9982 -23.9982 -23.9526 -23.9526 -8.2603 -8.2603 -8.2456 -8.2456 -7.1906 -7.1906 -6.9737 -6.9737 -6.8308 -6.8308 -6.7487 -6.7487 -5.5339 -5.5339 -5.0999 -5.0999 2.9436 2.9436 3.5787 3.5787 3.5987 3.5987 3.6241 3.6241 k = 0.0000 0.3250-0.0000 ( 2646 PWs) bands (ev): -23.9963 -23.9963 -23.9534 -23.9534 -8.2719 -8.2719 -8.2578 -8.2578 -7.1763 -7.1763 -6.9753 -6.9753 -6.8379 -6.8379 -6.7605 -6.7605 -5.5070 -5.5070 -5.1019 -5.1019 2.9876 2.9876 3.5702 3.5702 3.5900 3.5900 3.6304 3.6304 k = 0.0000 0.3375-0.0000 ( 2646 PWs) bands (ev): -23.9945 -23.9945 -23.9543 -23.9543 -8.2829 -8.2829 -8.2696 -8.2696 -7.1618 -7.1618 -6.9760 -6.9760 -6.8449 -6.8449 -6.7726 -6.7726 -5.4807 -5.4807 -5.1047 -5.1047 3.0315 3.0315 3.5621 3.5621 3.5815 3.5815 3.6352 3.6352 k = 0.0000 0.3500-0.0000 ( 2650 PWs) bands (ev): -23.9926 -23.9926 -23.9553 -23.9553 -8.2934 -8.2934 -8.2808 -8.2808 -7.1469 -7.1469 -6.9759 -6.9759 -6.8520 -6.8520 -6.7851 -6.7851 -5.4552 -5.4552 -5.1082 -5.1082 3.0749 3.0749 3.5544 3.5544 3.5732 3.5732 3.6383 3.6383 k = 0.0000 0.3625-0.0000 ( 2656 PWs) bands (ev): -23.9907 -23.9907 -23.9563 -23.9563 -8.3032 -8.3032 -8.2915 -8.2915 -7.1319 -7.1319 -6.9752 -6.9752 -6.8592 -6.8592 -6.7980 -6.7980 -5.4305 -5.4305 -5.1125 -5.1125 3.1177 3.1177 3.5473 3.5473 3.5653 3.5653 3.6395 3.6395 k = 0.0000 0.3750-0.0000 ( 2662 PWs) bands (ev): -23.9888 -23.9888 -23.9574 -23.9574 -8.3123 -8.3123 -8.3015 -8.3015 -7.1166 -7.1166 -6.9737 -6.9737 -6.8663 -6.8663 -6.8112 -6.8112 -5.4067 -5.4067 -5.1175 -5.1175 3.1597 3.1597 3.5407 3.5407 3.5577 3.5577 3.6385 3.6385 k = 0.0000 0.3875-0.0000 ( 2656 PWs) bands (ev): -23.9869 -23.9869 -23.9585 -23.9585 -8.3206 -8.3206 -8.3108 -8.3108 -7.1012 -7.1012 -6.9716 -6.9716 -6.8734 -6.8734 -6.8246 -6.8246 -5.3836 -5.3836 -5.1234 -5.1234 3.2008 3.2008 3.5349 3.5349 3.5508 3.5508 3.6355 3.6355 k = 0.0000 0.4000-0.0000 ( 2656 PWs) bands (ev): -23.9850 -23.9850 -23.9596 -23.9596 -8.3282 -8.3282 -8.3193 -8.3193 -7.0856 -7.0856 -6.9689 -6.9689 -6.8804 -6.8804 -6.8384 -6.8384 -5.3615 -5.3615 -5.1302 -5.1302 3.2408 3.2408 3.5296 3.5296 3.5442 3.5442 3.6303 3.6303 k = 0.0000 0.4125-0.0000 ( 2664 PWs) bands (ev): -23.9832 -23.9832 -23.9609 -23.9609 -8.3349 -8.3349 -8.3271 -8.3271 -7.0699 -7.0699 -6.9658 -6.9658 -6.8875 -6.8875 -6.8524 -6.8524 -5.3402 -5.3402 -5.1379 -5.1379 3.2795 3.2795 3.5250 3.5250 3.5381 3.5381 3.6228 3.6228 k = 0.0000 0.4250-0.0000 ( 2668 PWs) bands (ev): -23.9814 -23.9814 -23.9622 -23.9622 -8.3407 -8.3407 -8.3339 -8.3339 -7.0542 -7.0542 -6.9621 -6.9621 -6.8945 -6.8945 -6.8666 -6.8666 -5.3198 -5.3198 -5.1464 -5.1464 3.3167 3.3167 3.5211 3.5211 3.5326 3.5326 3.6129 3.6129 k = 0.0000 0.4375-0.0000 ( 2680 PWs) bands (ev): -23.9796 -23.9796 -23.9635 -23.9635 -8.3455 -8.3455 -8.3399 -8.3399 -7.0384 -7.0384 -6.9580 -6.9580 -6.9016 -6.9016 -6.8810 -6.8810 -5.3004 -5.3004 -5.1559 -5.1559 3.3523 3.3523 3.5179 3.5179 3.5277 3.5277 3.6006 3.6006 k = 0.0000 0.4500-0.0000 ( 2680 PWs) bands (ev): -23.9778 -23.9778 -23.9649 -23.9649 -8.3494 -8.3494 -8.3449 -8.3449 -7.0226 -7.0226 -6.9535 -6.9535 -6.9089 -6.9089 -6.8951 -6.8951 -5.2818 -5.2818 -5.1662 -5.1662 3.3862 3.3862 3.5154 3.5154 3.5235 3.5235 3.5861 3.5861 k = 0.0000 0.4625-0.0000 ( 2682 PWs) bands (ev): -23.9760 -23.9760 -23.9664 -23.9664 -8.3524 -8.3524 -8.3490 -8.3490 -7.0068 -7.0068 -6.9487 -6.9487 -6.9176 -6.9176 -6.9079 -6.9079 -5.2641 -5.2641 -5.1775 -5.1775 3.4183 3.4183 3.5137 3.5137 3.5200 3.5200 3.5693 3.5693 k = 0.0000 0.4750-0.0000 ( 2680 PWs) bands (ev): -23.9743 -23.9743 -23.9679 -23.9679 -8.3543 -8.3543 -8.3521 -8.3521 -6.9910 -6.9910 -6.9440 -6.9440 -6.9291 -6.9291 -6.9175 -6.9175 -5.2473 -5.2473 -5.1896 -5.1896 3.4483 3.4483 3.5125 3.5125 3.5173 3.5173 3.5504 3.5504 k = 0.0000 0.4875-0.0000 ( 2672 PWs) bands (ev): -23.9726 -23.9726 -23.9694 -23.9694 -8.3553 -8.3553 -8.3541 -8.3541 -6.9754 -6.9754 -6.9461 -6.9461 -6.9357 -6.9357 -6.9246 -6.9246 -5.2315 -5.2315 -5.2026 -5.2026 3.4762 3.4762 3.5108 3.5108 3.5157 3.5157 3.5303 3.5303 k = 0.0000 0.5000-0.0000 ( 2672 PWs) bands (ev): -23.9710 -23.9710 -23.9710 -23.9710 -8.3552 -8.3552 -8.3552 -8.3552 -6.9602 -6.9602 -6.9601 -6.9601 -6.9308 -6.9308 -6.9308 -6.9308 -5.2166 -5.2166 -5.2166 -5.2166 3.5001 3.5001 3.5001 3.5001 3.5171 3.5171 3.5172 3.5172 k = 0.0000 0.5000-0.0000 ( 2672 PWs) bands (ev): -23.9710 -23.9710 -23.9710 -23.9710 -8.3552 -8.3552 -8.3552 -8.3552 -6.9602 -6.9602 -6.9601 -6.9601 -6.9308 -6.9308 -6.9308 -6.9308 -5.2166 -5.2166 -5.2166 -5.2166 3.5001 3.5001 3.5001 3.5001 3.5171 3.5171 3.5172 3.5172 k = 0.0125 0.5000-0.0000 ( 2672 PWs) bands (ev): -23.9710 -23.9710 -23.9710 -23.9710 -8.3555 -8.3555 -8.3555 -8.3555 -6.9601 -6.9601 -6.9601 -6.9601 -6.9312 -6.9312 -6.9312 -6.9312 -5.2161 -5.2161 -5.2161 -5.2161 3.5010 3.5010 3.5010 3.5010 3.5170 3.5170 3.5170 3.5170 k = 0.0250 0.5000-0.0000 ( 2672 PWs) bands (ev): -23.9709 -23.9709 -23.9709 -23.9709 -8.3563 -8.3563 -8.3563 -8.3563 -6.9599 -6.9599 -6.9599 -6.9599 -6.9324 -6.9324 -6.9324 -6.9324 -5.2146 -5.2146 -5.2146 -5.2146 3.5031 3.5031 3.5031 3.5031 3.5172 3.5172 3.5172 3.5172 k = 0.0375 0.5000-0.0000 ( 2668 PWs) bands (ev): -23.9708 -23.9708 -23.9708 -23.9708 -8.3576 -8.3576 -8.3576 -8.3576 -6.9596 -6.9596 -6.9596 -6.9596 -6.9343 -6.9343 -6.9343 -6.9343 -5.2122 -5.2122 -5.2121 -5.2121 3.5047 3.5047 3.5047 3.5047 3.5195 3.5195 3.5195 3.5195 k = 0.0500 0.5000-0.0000 ( 2668 PWs) bands (ev): -23.9706 -23.9706 -23.9706 -23.9706 -8.3595 -8.3595 -8.3595 -8.3595 -6.9592 -6.9592 -6.9592 -6.9592 -6.9368 -6.9368 -6.9368 -6.9368 -5.2088 -5.2088 -5.2088 -5.2088 3.5036 3.5036 3.5036 3.5036 3.5260 3.5260 3.5260 3.5260 k = 0.0625 0.5000-0.0000 ( 2664 PWs) bands (ev): -23.9704 -23.9704 -23.9704 -23.9704 -8.3619 -8.3619 -8.3619 -8.3619 -6.9588 -6.9588 -6.9588 -6.9588 -6.9399 -6.9399 -6.9399 -6.9399 -5.2045 -5.2045 -5.2045 -5.2045 3.5003 3.5003 3.5004 3.5004 3.5362 3.5362 3.5362 3.5362 k = 0.0750 0.5000-0.0000 ( 2664 PWs) bands (ev): -23.9702 -23.9702 -23.9702 -23.9702 -8.3648 -8.3648 -8.3648 -8.3648 -6.9586 -6.9586 -6.9586 -6.9586 -6.9433 -6.9433 -6.9433 -6.9433 -5.1994 -5.1994 -5.1994 -5.1994 3.4956 3.4956 3.4956 3.4956 3.5493 3.5493 3.5494 3.5494 k = 0.0875 0.5000-0.0000 ( 2674 PWs) bands (ev): -23.9699 -23.9699 -23.9699 -23.9699 -8.3682 -8.3682 -8.3682 -8.3682 -6.9591 -6.9591 -6.9591 -6.9591 -6.9466 -6.9466 -6.9465 -6.9465 -5.1935 -5.1935 -5.1935 -5.1935 3.4898 3.4898 3.4898 3.4898 3.5649 3.5649 3.5650 3.5650 k = 0.1000 0.5000-0.0000 ( 2678 PWs) bands (ev): -23.9696 -23.9696 -23.9696 -23.9696 -8.3721 -8.3721 -8.3721 -8.3721 -6.9611 -6.9611 -6.9611 -6.9611 -6.9486 -6.9486 -6.9486 -6.9486 -5.1869 -5.1869 -5.1869 -5.1869 3.4831 3.4831 3.4831 3.4831 3.5829 3.5829 3.5830 3.5830 k = 0.1125 0.5000-0.0000 ( 2674 PWs) bands (ev): -23.9693 -23.9693 -23.9693 -23.9693 -8.3765 -8.3765 -8.3765 -8.3765 -6.9650 -6.9650 -6.9650 -6.9650 -6.9491 -6.9491 -6.9490 -6.9490 -5.1797 -5.1797 -5.1797 -5.1797 3.4756 3.4756 3.4756 3.4756 3.6032 3.6032 3.6032 3.6032 k = 0.1250 0.5000-0.0000 ( 2672 PWs) bands (ev): -23.9689 -23.9689 -23.9689 -23.9689 -8.3813 -8.3813 -8.3813 -8.3813 -6.9702 -6.9702 -6.9702 -6.9702 -6.9484 -6.9484 -6.9484 -6.9484 -5.1719 -5.1719 -5.1719 -5.1719 3.4673 3.4673 3.4673 3.4673 3.6256 3.6256 3.6256 3.6256 k = 0.1375 0.5000-0.0000 ( 2676 PWs) bands (ev): -23.9685 -23.9685 -23.9685 -23.9685 -8.3866 -8.3866 -8.3866 -8.3866 -6.9762 -6.9762 -6.9762 -6.9762 -6.9473 -6.9473 -6.9473 -6.9473 -5.1637 -5.1637 -5.1637 -5.1637 3.4583 3.4583 3.4583 3.4583 3.6500 3.6500 3.6500 3.6500 k = 0.1500 0.5000-0.0000 ( 2680 PWs) bands (ev): -23.9681 -23.9681 -23.9681 -23.9681 -8.3923 -8.3923 -8.3923 -8.3923 -6.9826 -6.9826 -6.9826 -6.9826 -6.9458 -6.9458 -6.9458 -6.9458 -5.1552 -5.1552 -5.1552 -5.1552 3.4486 3.4486 3.4486 3.4486 3.6763 3.6763 3.6763 3.6763 k = 0.1625 0.5000-0.0000 ( 2684 PWs) bands (ev): -23.9676 -23.9676 -23.9676 -23.9676 -8.3984 -8.3984 -8.3984 -8.3984 -6.9892 -6.9892 -6.9892 -6.9892 -6.9440 -6.9440 -6.9440 -6.9440 -5.1463 -5.1463 -5.1463 -5.1463 3.4385 3.4385 3.4385 3.4385 3.7043 3.7043 3.7043 3.7043 k = 0.1750 0.5000-0.0000 ( 2680 PWs) bands (ev): -23.9671 -23.9671 -23.9671 -23.9671 -8.4049 -8.4049 -8.4049 -8.4049 -6.9959 -6.9959 -6.9959 -6.9959 -6.9421 -6.9421 -6.9421 -6.9421 -5.1372 -5.1372 -5.1372 -5.1372 3.4279 3.4279 3.4279 3.4279 3.7340 3.7340 3.7340 3.7340 k = 0.1875 0.5000-0.0000 ( 2688 PWs) bands (ev): -23.9666 -23.9666 -23.9666 -23.9666 -8.4117 -8.4117 -8.4117 -8.4117 -7.0027 -7.0027 -7.0027 -7.0027 -6.9402 -6.9402 -6.9401 -6.9401 -5.1280 -5.1280 -5.1280 -5.1280 3.4168 3.4168 3.4168 3.4168 3.7651 3.7651 3.7651 3.7651 k = 0.2000 0.5000-0.0000 ( 2688 PWs) bands (ev): -23.9661 -23.9661 -23.9661 -23.9661 -8.4188 -8.4188 -8.4188 -8.4188 -7.0095 -7.0095 -7.0095 -7.0095 -6.9380 -6.9380 -6.9380 -6.9380 -5.1186 -5.1186 -5.1186 -5.1186 3.4054 3.4054 3.4054 3.4054 3.7976 3.7976 3.7976 3.7976 k = 0.2125 0.5000-0.0000 ( 2672 PWs) bands (ev): -23.9656 -23.9656 -23.9656 -23.9656 -8.4262 -8.4262 -8.4262 -8.4262 -7.0160 -7.0160 -7.0160 -7.0160 -6.9358 -6.9358 -6.9358 -6.9358 -5.1093 -5.1093 -5.1093 -5.1093 3.3937 3.3937 3.3937 3.3937 3.8314 3.8314 3.8314 3.8314 k = 0.2250 0.5000-0.0000 ( 2668 PWs) bands (ev): -23.9650 -23.9650 -23.9650 -23.9650 -8.4338 -8.4338 -8.4338 -8.4338 -7.0225 -7.0225 -7.0225 -7.0225 -6.9335 -6.9335 -6.9335 -6.9335 -5.1000 -5.1000 -5.1000 -5.1000 3.3819 3.3819 3.3819 3.3819 3.8660 3.8660 3.8660 3.8660 k = 0.2375 0.5000-0.0000 ( 2660 PWs) bands (ev): -23.9644 -23.9644 -23.9644 -23.9644 -8.4415 -8.4415 -8.4415 -8.4415 -7.0288 -7.0288 -7.0288 -7.0288 -6.9313 -6.9313 -6.9313 -6.9313 -5.0909 -5.0909 -5.0908 -5.0908 3.3699 3.3699 3.3699 3.3699 3.9015 3.9015 3.9015 3.9015 k = 0.2500 0.5000-0.0000 ( 2658 PWs) bands (ev): -23.9639 -23.9639 -23.9639 -23.9639 -8.4494 -8.4494 -8.4494 -8.4494 -7.0348 -7.0348 -7.0348 -7.0348 -6.9290 -6.9290 -6.9290 -6.9290 -5.0819 -5.0819 -5.0819 -5.0819 3.3578 3.3578 3.3578 3.3578 3.9376 3.9376 3.9376 3.9376 k = 0.2625 0.5000-0.0000 ( 2658 PWs) bands (ev): -23.9633 -23.9633 -23.9633 -23.9633 -8.4573 -8.4573 -8.4573 -8.4573 -7.0405 -7.0405 -7.0405 -7.0405 -6.9267 -6.9267 -6.9267 -6.9267 -5.0732 -5.0732 -5.0732 -5.0732 3.3458 3.3458 3.3458 3.3458 3.9740 3.9740 3.9740 3.9740 k = 0.2750 0.5000-0.0000 ( 2662 PWs) bands (ev): -23.9628 -23.9628 -23.9628 -23.9628 -8.4653 -8.4653 -8.4653 -8.4653 -7.0460 -7.0460 -7.0459 -7.0459 -6.9245 -6.9245 -6.9244 -6.9244 -5.0648 -5.0648 -5.0648 -5.0648 3.3338 3.3338 3.3338 3.3338 4.0105 4.0105 4.0105 4.0105 k = 0.2875 0.5000-0.0000 ( 2670 PWs) bands (ev): -23.9622 -23.9622 -23.9622 -23.9622 -8.4732 -8.4732 -8.4732 -8.4732 -7.0511 -7.0511 -7.0511 -7.0511 -6.9222 -6.9222 -6.9222 -6.9222 -5.0568 -5.0568 -5.0568 -5.0568 3.3221 3.3221 3.3221 3.3221 4.0468 4.0468 4.0468 4.0468 k = 0.3000 0.5000-0.0000 ( 2670 PWs) bands (ev): -23.9617 -23.9617 -23.9617 -23.9617 -8.4811 -8.4811 -8.4811 -8.4811 -7.0559 -7.0559 -7.0558 -7.0558 -6.9199 -6.9199 -6.9199 -6.9199 -5.0491 -5.0491 -5.0491 -5.0491 3.3105 3.3105 3.3105 3.3105 4.0830 4.0830 4.0830 4.0830 k = 0.3125 0.5000-0.0000 ( 2674 PWs) bands (ev): -23.9612 -23.9612 -23.9612 -23.9612 -8.4888 -8.4888 -8.4888 -8.4888 -7.0603 -7.0603 -7.0603 -7.0603 -6.9178 -6.9178 -6.9177 -6.9177 -5.0417 -5.0417 -5.0417 -5.0417 3.2993 3.2993 3.2993 3.2993 4.1185 4.1185 4.1185 4.1185 k = 0.3250 0.5000-0.0000 ( 2678 PWs) bands (ev): -23.9607 -23.9607 -23.9607 -23.9607 -8.4963 -8.4963 -8.4963 -8.4963 -7.0644 -7.0644 -7.0644 -7.0644 -6.9156 -6.9156 -6.9156 -6.9156 -5.0348 -5.0348 -5.0348 -5.0348 3.2884 3.2884 3.2884 3.2884 4.1532 4.1532 4.1532 4.1532 k = 0.3375 0.5000-0.0000 ( 2676 PWs) bands (ev): -23.9602 -23.9602 -23.9602 -23.9602 -8.5035 -8.5035 -8.5035 -8.5035 -7.0681 -7.0681 -7.0681 -7.0681 -6.9136 -6.9136 -6.9136 -6.9136 -5.0283 -5.0283 -5.0283 -5.0283 3.2780 3.2780 3.2780 3.2780 4.1870 4.1870 4.1870 4.1870 k = 0.3500 0.5000-0.0000 ( 2676 PWs) bands (ev): -23.9597 -23.9597 -23.9597 -23.9597 -8.5105 -8.5105 -8.5105 -8.5105 -7.0714 -7.0714 -7.0714 -7.0714 -6.9117 -6.9117 -6.9117 -6.9117 -5.0222 -5.0222 -5.0222 -5.0222 3.2681 3.2681 3.2681 3.2681 4.2194 4.2194 4.2194 4.2194 k = 0.3625 0.5000-0.0000 ( 2668 PWs) bands (ev): -23.9593 -23.9593 -23.9593 -23.9593 -8.5171 -8.5171 -8.5171 -8.5171 -7.0745 -7.0745 -7.0744 -7.0744 -6.9098 -6.9098 -6.9098 -6.9098 -5.0166 -5.0166 -5.0166 -5.0166 3.2588 3.2588 3.2588 3.2588 4.2504 4.2504 4.2504 4.2504 k = 0.3750 0.5000-0.0000 ( 2672 PWs) bands (ev): -23.9589 -23.9589 -23.9589 -23.9589 -8.5233 -8.5233 -8.5233 -8.5233 -7.0772 -7.0772 -7.0772 -7.0772 -6.9081 -6.9081 -6.9081 -6.9081 -5.0114 -5.0114 -5.0114 -5.0114 3.2500 3.2500 3.2500 3.2500 4.2795 4.2795 4.2795 4.2795 k = 0.3875 0.5000-0.0000 ( 2672 PWs) bands (ev): -23.9585 -23.9585 -23.9585 -23.9585 -8.5290 -8.5290 -8.5290 -8.5290 -7.0796 -7.0796 -7.0796 -7.0796 -6.9065 -6.9065 -6.9065 -6.9065 -5.0068 -5.0068 -5.0068 -5.0068 3.2419 3.2419 3.2419 3.2419 4.3067 4.3067 4.3067 4.3067 k = 0.4000 0.5000-0.0000 ( 2668 PWs) bands (ev): -23.9581 -23.9581 -23.9581 -23.9581 -8.5343 -8.5343 -8.5343 -8.5343 -7.0818 -7.0818 -7.0817 -7.0817 -6.9050 -6.9050 -6.9050 -6.9050 -5.0026 -5.0026 -5.0026 -5.0026 3.2346 3.2346 3.2346 3.2346 4.3317 4.3317 4.3317 4.3317 k = 0.4125 0.5000-0.0000 ( 2664 PWs) bands (ev): -23.9578 -23.9578 -23.9578 -23.9578 -8.5390 -8.5390 -8.5390 -8.5390 -7.0836 -7.0836 -7.0836 -7.0836 -6.9037 -6.9037 -6.9037 -6.9037 -4.9989 -4.9989 -4.9989 -4.9989 3.2281 3.2281 3.2281 3.2281 4.3543 4.3543 4.3543 4.3543 k = 0.4250 0.5000-0.0000 ( 2660 PWs) bands (ev): -23.9575 -23.9575 -23.9575 -23.9575 -8.5432 -8.5432 -8.5432 -8.5432 -7.0851 -7.0851 -7.0851 -7.0851 -6.9025 -6.9025 -6.9025 -6.9025 -4.9957 -4.9957 -4.9957 -4.9957 3.2223 3.2223 3.2223 3.2223 4.3742 4.3742 4.3742 4.3742 k = 0.4375 0.5000-0.0000 ( 2660 PWs) bands (ev): -23.9573 -23.9573 -23.9573 -23.9573 -8.5468 -8.5468 -8.5468 -8.5468 -7.0864 -7.0864 -7.0864 -7.0864 -6.9015 -6.9015 -6.9015 -6.9015 -4.9930 -4.9930 -4.9930 -4.9930 3.2174 3.2174 3.2174 3.2174 4.3914 4.3914 4.3914 4.3914 k = 0.4500 0.5000-0.0000 ( 2648 PWs) bands (ev): -23.9571 -23.9571 -23.9571 -23.9571 -8.5498 -8.5498 -8.5498 -8.5498 -7.0874 -7.0874 -7.0874 -7.0874 -6.9007 -6.9007 -6.9007 -6.9007 -4.9908 -4.9908 -4.9907 -4.9907 3.2133 3.2133 3.2133 3.2133 4.4057 4.4057 4.4057 4.4057 k = 0.4625 0.5000-0.0000 ( 2656 PWs) bands (ev): -23.9570 -23.9570 -23.9570 -23.9570 -8.5521 -8.5521 -8.5521 -8.5521 -7.0882 -7.0882 -7.0882 -7.0882 -6.9001 -6.9001 -6.9001 -6.9001 -4.9891 -4.9891 -4.9891 -4.9891 3.2100 3.2100 3.2101 3.2101 4.4169 4.4169 4.4169 4.4169 k = 0.4750 0.5000-0.0000 ( 2658 PWs) bands (ev): -23.9569 -23.9569 -23.9569 -23.9569 -8.5538 -8.5538 -8.5538 -8.5538 -7.0888 -7.0888 -7.0888 -7.0888 -6.8996 -6.8996 -6.8996 -6.8996 -4.9879 -4.9879 -4.9879 -4.9879 3.2077 3.2077 3.2077 3.2077 4.4249 4.4249 4.4249 4.4249 k = 0.4875 0.5000-0.0000 ( 2658 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.5548 -8.5548 -8.5548 -8.5548 -7.0892 -7.0892 -7.0892 -7.0892 -6.8994 -6.8994 -6.8994 -6.8994 -4.9872 -4.9872 -4.9872 -4.9872 3.2063 3.2063 3.2063 3.2063 4.4299 4.4299 4.4299 4.4299 k = 0.5000 0.5000-0.0000 ( 2656 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.5551 -8.5551 -8.5551 -8.5551 -7.0893 -7.0893 -7.0893 -7.0893 -6.8993 -6.8993 -6.8993 -6.8993 -4.9869 -4.9869 -4.9869 -4.9869 3.2059 3.2059 3.2059 3.2059 4.4315 4.4315 4.4315 4.4315 k = 0.5000 0.5000-0.0000 ( 2656 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.5551 -8.5551 -8.5551 -8.5551 -7.0893 -7.0893 -7.0893 -7.0893 -6.8993 -6.8993 -6.8993 -6.8993 -4.9869 -4.9869 -4.9869 -4.9869 3.2059 3.2059 3.2059 3.2059 4.4315 4.4315 4.4315 4.4315 k = 0.4912 0.4912-0.0000 ( 2658 PWs) bands (ev): -23.9569 -23.9569 -23.9568 -23.9568 -8.5549 -8.5549 -8.5548 -8.5548 -7.0893 -7.0893 -7.0890 -7.0890 -6.8997 -6.8997 -6.8990 -6.8990 -4.9874 -4.9874 -4.9869 -4.9869 3.2063 3.2063 3.2064 3.2064 4.4292 4.4292 4.4305 4.4305 k = 0.4825 0.4825-0.0000 ( 2658 PWs) bands (ev): -23.9570 -23.9570 -23.9568 -23.9568 -8.5540 -8.5540 -8.5537 -8.5537 -7.0894 -7.0894 -7.0882 -7.0882 -6.9008 -6.9008 -6.8984 -6.8984 -4.9889 -4.9889 -4.9869 -4.9869 3.2075 3.2075 3.2079 3.2079 4.4224 4.4224 4.4277 4.4277 k = 0.4737 0.4737-0.0000 ( 2656 PWs) bands (ev): -23.9573 -23.9573 -23.9567 -23.9567 -8.5525 -8.5525 -8.5518 -8.5518 -7.0896 -7.0896 -7.0869 -7.0869 -6.9028 -6.9028 -6.8973 -6.8973 -4.9913 -4.9913 -4.9868 -4.9868 3.2095 3.2095 3.2105 3.2105 4.4112 4.4112 4.4231 4.4231 k = 0.4649 0.4649-0.0000 ( 2646 PWs) bands (ev): -23.9576 -23.9576 -23.9566 -23.9566 -8.5505 -8.5505 -8.5492 -8.5492 -7.0899 -7.0899 -7.0851 -7.0851 -6.9055 -6.9055 -6.8958 -6.8958 -4.9947 -4.9947 -4.9866 -4.9866 3.2123 3.2123 3.2141 3.2141 4.3957 4.3957 4.4166 4.4166 k = 0.4561 0.4561-0.0000 ( 2660 PWs) bands (ev): -23.9581 -23.9581 -23.9565 -23.9565 -8.5478 -8.5478 -8.5458 -8.5458 -7.0903 -7.0903 -7.0827 -7.0827 -6.9093 -6.9093 -6.8938 -6.8938 -4.9992 -4.9992 -4.9866 -4.9866 3.2159 3.2159 3.2185 3.2185 4.3757 4.3757 4.4082 4.4082 k = 0.4474 0.4474-0.0000 ( 2658 PWs) bands (ev): -23.9587 -23.9587 -23.9564 -23.9564 -8.5446 -8.5446 -8.5418 -8.5418 -7.0907 -7.0907 -7.0799 -7.0799 -6.9136 -6.9136 -6.8914 -6.8914 -5.0047 -5.0047 -4.9866 -4.9866 3.2203 3.2203 3.2240 3.2240 4.3517 4.3517 4.3980 4.3980 k = 0.4386 0.4386-0.0000 ( 2656 PWs) bands (ev): -23.9593 -23.9593 -23.9563 -23.9563 -8.5408 -8.5408 -8.5370 -8.5370 -7.0910 -7.0910 -7.0765 -7.0765 -6.9187 -6.9187 -6.8886 -6.8886 -5.0111 -5.0111 -4.9866 -4.9866 3.2254 3.2254 3.2305 3.2305 4.3238 4.3238 4.3861 4.3861 k = 0.4298 0.4298-0.0000 ( 2660 PWs) bands (ev): -23.9601 -23.9601 -23.9562 -23.9562 -8.5364 -8.5364 -8.5315 -8.5315 -7.0914 -7.0914 -7.0726 -7.0726 -6.9245 -6.9245 -6.8855 -6.8855 -5.0186 -5.0186 -4.9866 -4.9866 3.2313 3.2313 3.2378 3.2378 4.2922 4.2922 4.3725 4.3725 k = 0.4211 0.4211-0.0000 ( 2660 PWs) bands (ev): -23.9610 -23.9610 -23.9560 -23.9560 -8.5314 -8.5314 -8.5254 -8.5254 -7.0918 -7.0918 -7.0683 -7.0683 -6.9309 -6.9309 -6.8820 -6.8820 -5.0271 -5.0271 -4.9867 -4.9867 3.2379 3.2379 3.2460 3.2460 4.2571 4.2571 4.3574 4.3574 k = 0.4123 0.4123-0.0000 ( 2663 PWs) bands (ev): -23.9619 -23.9619 -23.9558 -23.9558 -8.5259 -8.5259 -8.5185 -8.5185 -7.0921 -7.0921 -7.0635 -7.0635 -6.9381 -6.9381 -6.8780 -6.8780 -5.0366 -5.0366 -4.9869 -4.9869 3.2452 3.2452 3.2550 3.2550 4.2187 4.2187 4.3406 4.3406 k = 0.4035 0.4035-0.0000 ( 2675 PWs) bands (ev): -23.9630 -23.9630 -23.9557 -23.9557 -8.5197 -8.5197 -8.5110 -8.5110 -7.0925 -7.0925 -7.0583 -7.0583 -6.9459 -6.9459 -6.8738 -6.8738 -5.0471 -5.0471 -4.9873 -4.9873 3.2531 3.2531 3.2649 3.2649 4.1772 4.1772 4.3223 4.3223 k = 0.3947 0.3947-0.0000 ( 2679 PWs) bands (ev): -23.9642 -23.9642 -23.9555 -23.9555 -8.5131 -8.5131 -8.5029 -8.5029 -7.0927 -7.0927 -7.0525 -7.0525 -6.9544 -6.9544 -6.8691 -6.8691 -5.0587 -5.0587 -4.9878 -4.9878 3.2618 3.2618 3.2754 3.2754 4.1330 4.1330 4.3026 4.3026 k = 0.3860 0.3860-0.0000 ( 2675 PWs) bands (ev): -23.9654 -23.9654 -23.9552 -23.9552 -8.5058 -8.5058 -8.4941 -8.4941 -7.0927 -7.0927 -7.0464 -7.0464 -6.9634 -6.9634 -6.8640 -6.8640 -5.0712 -5.0712 -4.9883 -4.9883 3.2712 3.2712 3.2868 3.2868 4.0863 4.0863 4.2817 4.2817 k = 0.3772 0.3772-0.0000 ( 2665 PWs) bands (ev): -23.9667 -23.9667 -23.9550 -23.9550 -8.4980 -8.4980 -8.4847 -8.4847 -7.0927 -7.0927 -7.0398 -7.0398 -6.9729 -6.9729 -6.8585 -6.8585 -5.0847 -5.0847 -4.9890 -4.9890 3.2813 3.2813 3.2988 3.2988 4.0374 4.0374 4.2595 4.2595 k = 0.3684 0.3684-0.0000 ( 2673 PWs) bands (ev): -23.9680 -23.9680 -23.9547 -23.9547 -8.4896 -8.4896 -8.4748 -8.4748 -7.0926 -7.0926 -7.0329 -7.0329 -6.9830 -6.9830 -6.8528 -6.8528 -5.0993 -5.0993 -4.9899 -4.9899 3.2919 3.2919 3.3114 3.3114 3.9864 3.9864 4.2361 4.2361 k = 0.3596 0.3596-0.0000 ( 2677 PWs) bands (ev): -23.9695 -23.9695 -23.9545 -23.9545 -8.4807 -8.4807 -8.4643 -8.4643 -7.0922 -7.0922 -7.0257 -7.0257 -6.9935 -6.9935 -6.8468 -6.8468 -5.1150 -5.1150 -4.9911 -4.9911 3.3030 3.3030 3.3245 3.3245 3.9336 3.9336 4.2117 4.2117 k = 0.3509 0.3509-0.0000 ( 2673 PWs) bands (ev): -23.9710 -23.9710 -23.9542 -23.9542 -8.4713 -8.4713 -8.4533 -8.4533 -7.0916 -7.0916 -7.0185 -7.0185 -7.0040 -7.0040 -6.8404 -6.8404 -5.1316 -5.1316 -4.9924 -4.9924 3.3148 3.3148 3.3382 3.3382 3.8792 3.8792 4.1864 4.1864 k = 0.3421 0.3421-0.0000 ( 2681 PWs) bands (ev): -23.9726 -23.9726 -23.9539 -23.9539 -8.4613 -8.4613 -8.4419 -8.4419 -7.0907 -7.0907 -7.0181 -7.0181 -7.0078 -7.0078 -6.8338 -6.8338 -5.1493 -5.1493 -4.9941 -4.9941 3.3270 3.3270 3.3523 3.3523 3.8233 3.8233 4.1602 4.1602 k = 0.3333 0.3333-0.0000 ( 2687 PWs) bands (ev): -23.9743 -23.9743 -23.9537 -23.9537 -8.4509 -8.4509 -8.4299 -8.4299 -7.0897 -7.0897 -7.0289 -7.0289 -7.0004 -7.0004 -6.8270 -6.8270 -5.1680 -5.1680 -4.9960 -4.9960 3.3397 3.3397 3.3668 3.3668 3.7664 3.7664 4.1332 4.1332 k = 0.3246 0.3246-0.0000 ( 2679 PWs) bands (ev): -23.9759 -23.9759 -23.9533 -23.9533 -8.4399 -8.4399 -8.4175 -8.4175 -7.0882 -7.0882 -7.0408 -7.0408 -6.9919 -6.9919 -6.8199 -6.8199 -5.1876 -5.1876 -4.9980 -4.9980 3.3529 3.3529 3.3817 3.3817 3.7087 3.7087 4.1056 4.1056 k = 0.3158 0.3158-0.0000 ( 2675 PWs) bands (ev): -23.9776 -23.9776 -23.9530 -23.9530 -8.4285 -8.4285 -8.4047 -8.4047 -7.0865 -7.0865 -7.0531 -7.0531 -6.9829 -6.9829 -6.8126 -6.8126 -5.2083 -5.2083 -5.0004 -5.0004 3.3665 3.3665 3.3969 3.3969 3.6502 3.6502 4.0774 4.0774 k = 0.3070 0.3070-0.0000 ( 2675 PWs) bands (ev): -23.9794 -23.9794 -23.9527 -23.9527 -8.4166 -8.4166 -8.3916 -8.3916 -7.0847 -7.0847 -7.0653 -7.0653 -6.9737 -6.9737 -6.8051 -6.8051 -5.2300 -5.2300 -5.0031 -5.0031 3.3804 3.3804 3.4122 3.4122 3.5912 3.5912 4.0487 4.0487 k = 0.2982 0.2982-0.0000 ( 2671 PWs) bands (ev): -23.9812 -23.9812 -23.9524 -23.9524 -8.4042 -8.4042 -8.3781 -8.3781 -7.0848 -7.0848 -7.0756 -7.0756 -6.9641 -6.9641 -6.7974 -6.7974 -5.2526 -5.2526 -5.0061 -5.0061 3.3946 3.3946 3.4277 3.4277 3.5319 3.5319 4.0197 4.0197 k = 0.2895 0.2895-0.0000 ( 2665 PWs) bands (ev): -23.9831 -23.9831 -23.9520 -23.9520 -8.3915 -8.3915 -8.3644 -8.3644 -7.0939 -7.0939 -7.0764 -7.0764 -6.9544 -6.9544 -6.7896 -6.7896 -5.2763 -5.2763 -5.0093 -5.0093 3.4090 3.4090 3.4428 3.4428 3.4732 3.4732 3.9904 3.9904 k = 0.2807 0.2807-0.0000 ( 2673 PWs) bands (ev): -23.9849 -23.9849 -23.9517 -23.9517 -8.3783 -8.3783 -8.3504 -8.3504 -7.1067 -7.1067 -7.0733 -7.0733 -6.9446 -6.9446 -6.7816 -6.7816 -5.3008 -5.3008 -5.0128 -5.0128 3.4104 3.4104 3.4256 3.4256 3.4598 3.4598 3.9609 3.9609 k = 0.2719 0.2719-0.0000 ( 2669 PWs) bands (ev): -23.9868 -23.9868 -23.9513 -23.9513 -8.3648 -8.3648 -8.3362 -8.3362 -7.1198 -7.1198 -7.0694 -7.0694 -6.9345 -6.9345 -6.7735 -6.7735 -5.3263 -5.3263 -5.0167 -5.0167 3.3525 3.3525 3.4394 3.4394 3.4752 3.4752 3.9313 3.9313 k = 0.2632 0.2632-0.0000 ( 2661 PWs) bands (ev): -23.9887 -23.9887 -23.9510 -23.9510 -8.3510 -8.3510 -8.3218 -8.3218 -7.1331 -7.1331 -7.0647 -7.0647 -6.9243 -6.9243 -6.7654 -6.7654 -5.3526 -5.3526 -5.0208 -5.0208 3.2936 3.2936 3.4544 3.4544 3.4908 3.4908 3.9019 3.9019 k = 0.2544 0.2544-0.0000 ( 2669 PWs) bands (ev): -23.9906 -23.9906 -23.9507 -23.9507 -8.3369 -8.3369 -8.3073 -8.3073 -7.1465 -7.1465 -7.0595 -7.0595 -6.9140 -6.9140 -6.7572 -6.7572 -5.3799 -5.3799 -5.0253 -5.0253 3.2348 3.2348 3.4696 3.4696 3.5062 3.5062 3.8724 3.8724 k = 0.2456 0.2456-0.0000 ( 2669 PWs) bands (ev): -23.9925 -23.9925 -23.9504 -23.9504 -8.3225 -8.3225 -8.2927 -8.2927 -7.1599 -7.1599 -7.0536 -7.0536 -6.9036 -6.9036 -6.7490 -6.7490 -5.4080 -5.4080 -5.0300 -5.0300 3.1768 3.1768 3.4849 3.4849 3.5216 3.5216 3.8431 3.8431 k = 0.2368 0.2368-0.0000 ( 2661 PWs) bands (ev): -23.9944 -23.9944 -23.9500 -23.9500 -8.3079 -8.3079 -8.2781 -8.2781 -7.1732 -7.1732 -7.0471 -7.0471 -6.8932 -6.8932 -6.7408 -6.7408 -5.4368 -5.4368 -5.0349 -5.0349 3.1195 3.1195 3.5003 3.5003 3.5368 3.5368 3.8143 3.8143 k = 0.2281 0.2281-0.0000 ( 2653 PWs) bands (ev): -23.9963 -23.9963 -23.9497 -23.9497 -8.2931 -8.2931 -8.2635 -8.2635 -7.1864 -7.1864 -7.0399 -7.0399 -6.8827 -6.8827 -6.7326 -6.7326 -5.4664 -5.4664 -5.0400 -5.0400 3.0631 3.0631 3.5156 3.5156 3.5517 3.5517 3.7857 3.7857 k = 0.2193 0.2193-0.0000 ( 2657 PWs) bands (ev): -23.9982 -23.9982 -23.9493 -23.9493 -8.2781 -8.2781 -8.2489 -8.2489 -7.1995 -7.1995 -7.0321 -7.0321 -6.8723 -6.8723 -6.7244 -6.7244 -5.4967 -5.4967 -5.0453 -5.0453 3.0077 3.0077 3.5309 3.5309 3.5663 3.5663 3.7574 3.7574 k = 0.2105 0.2105-0.0000 ( 2667 PWs) bands (ev): -24.0001 -24.0001 -23.9490 -23.9490 -8.2631 -8.2631 -8.2345 -8.2345 -7.2124 -7.2124 -7.0236 -7.0236 -6.8620 -6.8620 -6.7164 -6.7164 -5.5279 -5.5279 -5.0509 -5.0509 2.9534 2.9534 3.5459 3.5459 3.5806 3.5806 3.7296 3.7296 k = 0.2018 0.2018-0.0000 ( 2667 PWs) bands (ev): -24.0019 -24.0019 -23.9487 -23.9487 -8.2481 -8.2481 -8.2202 -8.2202 -7.2250 -7.2250 -7.0143 -7.0143 -6.8518 -6.8518 -6.7084 -6.7084 -5.5595 -5.5595 -5.0565 -5.0565 2.9003 2.9003 3.5608 3.5608 3.5945 3.5945 3.7025 3.7025 k = 0.1930 0.1930-0.0000 ( 2665 PWs) bands (ev): -24.0037 -24.0037 -23.9484 -23.9484 -8.2331 -8.2331 -8.2060 -8.2060 -7.2374 -7.2374 -7.0043 -7.0043 -6.8417 -6.8417 -6.7005 -6.7005 -5.5917 -5.5917 -5.0622 -5.0622 2.8486 2.8486 3.5755 3.5755 3.6079 3.6079 3.6761 3.6761 k = 0.1842 0.1842-0.0000 ( 2657 PWs) bands (ev): -24.0055 -24.0055 -23.9480 -23.9480 -8.2181 -8.2181 -8.1921 -8.1921 -7.2495 -7.2495 -6.9935 -6.9935 -6.8317 -6.8317 -6.6927 -6.6927 -5.6243 -5.6243 -5.0681 -5.0681 2.7984 2.7984 3.5898 3.5898 3.6206 3.6206 3.6511 3.6511 k = 0.1754 0.1754-0.0000 ( 2657 PWs) bands (ev): -24.0072 -24.0072 -23.9477 -23.9477 -8.2033 -8.2033 -8.1785 -8.1785 -7.2613 -7.2613 -6.9820 -6.9820 -6.8219 -6.8219 -6.6851 -6.6851 -5.6573 -5.6573 -5.0740 -5.0740 2.7497 2.7497 3.6032 3.6032 3.6237 3.6237 3.6363 3.6363 k = 0.1667 0.1667-0.0000 ( 2653 PWs) bands (ev): -24.0089 -24.0089 -23.9474 -23.9474 -8.1887 -8.1887 -8.1652 -8.1652 -7.2727 -7.2727 -6.9698 -6.9698 -6.8123 -6.8123 -6.6778 -6.6778 -5.6907 -5.6907 -5.0799 -5.0799 2.7027 2.7027 3.5986 3.5986 3.6196 3.6196 3.6468 3.6468 k = 0.1579 0.1579-0.0000 ( 2657 PWs) bands (ev): -24.0105 -24.0105 -23.9472 -23.9472 -8.1743 -8.1743 -8.1523 -8.1523 -7.2837 -7.2837 -6.9568 -6.9568 -6.8030 -6.8030 -6.6706 -6.6706 -5.7243 -5.7243 -5.0858 -5.0858 2.6575 2.6575 3.5762 3.5762 3.6322 3.6322 3.6581 3.6581 k = 0.1491 0.1491-0.0000 ( 2651 PWs) bands (ev): -24.0121 -24.0121 -23.9469 -23.9469 -8.1603 -8.1603 -8.1398 -8.1398 -7.2942 -7.2942 -6.9432 -6.9432 -6.7940 -6.7940 -6.6637 -6.6637 -5.7581 -5.7581 -5.0916 -5.0916 2.6142 2.6142 3.5542 3.5542 3.6450 3.6450 3.6691 3.6691 k = 0.1404 0.1404-0.0000 ( 2647 PWs) bands (ev): -24.0136 -24.0136 -23.9466 -23.9466 -8.1466 -8.1466 -8.1277 -8.1277 -7.3044 -7.3044 -6.9288 -6.9288 -6.7852 -6.7852 -6.6570 -6.6570 -5.7919 -5.7919 -5.0973 -5.0973 2.5729 2.5729 3.5329 3.5329 3.6574 3.6574 3.6796 3.6796 k = 0.1316 0.1316-0.0000 ( 2643 PWs) bands (ev): -24.0151 -24.0151 -23.9463 -23.9463 -8.1334 -8.1334 -8.1162 -8.1162 -7.3140 -7.3140 -6.9137 -6.9137 -6.7769 -6.7769 -6.6507 -6.6507 -5.8257 -5.8257 -5.1029 -5.1029 2.5336 2.5336 3.5127 3.5127 3.6693 3.6693 3.6895 3.6895 k = 0.1228 0.1228-0.0000 ( 2645 PWs) bands (ev): -24.0164 -24.0164 -23.9461 -23.9461 -8.1207 -8.1207 -8.1051 -8.1051 -7.3232 -7.3232 -6.8981 -6.8981 -6.7689 -6.7689 -6.6446 -6.6446 -5.8593 -5.8593 -5.1085 -5.1085 2.4963 2.4963 3.4935 3.4935 3.6807 3.6807 3.6988 3.6988 k = 0.1140 0.1140-0.0000 ( 2641 PWs) bands (ev): -24.0177 -24.0177 -23.9459 -23.9459 -8.1085 -8.1085 -8.0947 -8.0947 -7.3318 -7.3318 -6.8818 -6.8818 -6.7613 -6.7613 -6.6389 -6.6389 -5.8925 -5.8925 -5.1138 -5.1138 2.4613 2.4613 3.4755 3.4755 3.6915 3.6915 3.7076 3.7076 k = 0.1053 0.1053-0.0000 ( 2635 PWs) bands (ev): -24.0189 -24.0189 -23.9457 -23.9457 -8.0970 -8.0970 -8.0849 -8.0849 -7.3398 -7.3398 -6.8651 -6.8651 -6.7541 -6.7541 -6.6335 -6.6335 -5.9253 -5.9253 -5.1188 -5.1188 2.4286 2.4286 3.4587 3.4587 3.7016 3.7016 3.7157 3.7157 k = 0.0965 0.0965-0.0000 ( 2635 PWs) bands (ev): -24.0200 -24.0200 -23.9455 -23.9455 -8.0861 -8.0861 -8.0757 -8.0757 -7.3473 -7.3473 -6.8481 -6.8481 -6.7475 -6.7475 -6.6284 -6.6284 -5.9574 -5.9574 -5.1236 -5.1236 2.3982 2.3982 3.4430 3.4430 3.7111 3.7111 3.7232 3.7232 k = 0.0877 0.0877-0.0000 ( 2643 PWs) bands (ev): -24.0211 -24.0211 -23.9453 -23.9453 -8.0761 -8.0761 -8.0672 -8.0672 -7.3542 -7.3542 -6.8309 -6.8309 -6.7413 -6.7413 -6.6238 -6.6238 -5.9886 -5.9886 -5.1282 -5.1282 2.3702 2.3702 3.4286 3.4286 3.7197 3.7197 3.7301 3.7301 k = 0.0789 0.0789-0.0000 ( 2645 PWs) bands (ev): -24.0221 -24.0221 -23.9451 -23.9451 -8.0668 -8.0668 -8.0594 -8.0594 -7.3606 -7.3606 -6.8136 -6.8136 -6.7356 -6.7356 -6.6196 -6.6196 -6.0188 -6.0188 -5.1324 -5.1324 2.3447 2.3447 3.4154 3.4154 3.7278 3.7278 3.7362 3.7362 k = 0.0702 0.0702-0.0000 ( 2645 PWs) bands (ev): -24.0229 -24.0229 -23.9450 -23.9450 -8.0583 -8.0583 -8.0523 -8.0523 -7.3664 -7.3664 -6.7965 -6.7965 -6.7305 -6.7305 -6.6156 -6.6156 -6.0475 -6.0475 -5.1362 -5.1362 2.3217 2.3217 3.4036 3.4036 3.7350 3.7350 3.7419 3.7419 k = 0.0614 0.0614-0.0000 ( 2641 PWs) bands (ev): -24.0236 -24.0236 -23.9449 -23.9449 -8.0508 -8.0508 -8.0460 -8.0460 -7.3714 -7.3714 -6.7798 -6.7798 -6.7259 -6.7259 -6.6122 -6.6122 -6.0745 -6.0745 -5.1396 -5.1396 2.3014 2.3014 3.3931 3.3931 3.7415 3.7415 3.7469 3.7469 k = 0.0526 0.0526-0.0000 ( 2641 PWs) bands (ev): -24.0243 -24.0243 -23.9448 -23.9448 -8.0442 -8.0442 -8.0405 -8.0405 -7.3758 -7.3758 -6.7641 -6.7641 -6.7219 -6.7219 -6.6092 -6.6092 -6.0995 -6.0995 -5.1427 -5.1427 2.2836 2.2836 3.3840 3.3840 3.7471 3.7471 3.7511 3.7511 k = 0.0439 0.0439-0.0000 ( 2641 PWs) bands (ev): -24.0249 -24.0249 -23.9447 -23.9447 -8.0385 -8.0385 -8.0357 -8.0357 -7.3796 -7.3796 -6.7494 -6.7494 -6.7184 -6.7184 -6.6066 -6.6066 -6.1219 -6.1219 -5.1453 -5.1453 2.2685 2.2685 3.3762 3.3762 3.7519 3.7519 3.7547 3.7547 k = 0.0351 0.0351-0.0000 ( 2645 PWs) bands (ev): -24.0254 -24.0254 -23.9446 -23.9446 -8.0339 -8.0339 -8.0318 -8.0318 -7.3827 -7.3827 -6.7365 -6.7365 -6.7156 -6.7156 -6.6045 -6.6045 -6.1413 -6.1413 -5.1475 -5.1475 2.2561 2.2561 3.3698 3.3698 3.7558 3.7558 3.7576 3.7576 k = 0.0263 0.0263-0.0000 ( 2645 PWs) bands (ev): -24.0257 -24.0257 -23.9445 -23.9445 -8.0304 -8.0304 -8.0286 -8.0286 -7.3851 -7.3851 -6.7258 -6.7258 -6.7133 -6.7133 -6.6029 -6.6029 -6.1572 -6.1572 -5.1492 -5.1492 2.2464 2.2464 3.3648 3.3648 3.7589 3.7589 3.7600 3.7600 k = 0.0175 0.0175-0.0000 ( 2645 PWs) bands (ev): -24.0260 -24.0260 -23.9445 -23.9445 -8.0279 -8.0279 -8.0263 -8.0263 -7.3868 -7.3868 -6.7177 -6.7177 -6.7116 -6.7116 -6.6017 -6.6017 -6.1689 -6.1689 -5.1504 -5.1504 2.2395 2.2395 3.3612 3.3612 3.7612 3.7612 3.7616 3.7616 k = 0.0088 0.0088-0.0000 ( 2637 PWs) bands (ev): -24.0261 -24.0261 -23.9445 -23.9445 -8.0264 -8.0264 -8.0249 -8.0249 -7.3878 -7.3878 -6.7129 -6.7129 -6.7102 -6.7102 -6.6009 -6.6009 -6.1762 -6.1762 -5.1511 -5.1511 2.2354 2.2354 3.3591 3.3591 3.7625 3.7625 3.7626 3.7626 k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -24.0262 -24.0262 -23.9444 -23.9444 -8.0259 -8.0259 -8.0244 -8.0244 -7.3881 -7.3881 -6.7117 -6.7117 -6.7094 -6.7094 -6.6007 -6.6007 -6.1786 -6.1786 -5.1514 -5.1514 2.2340 2.2340 3.3584 3.3584 3.7629 3.7629 3.7630 3.7630 k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -24.0262 -24.0262 -23.9444 -23.9444 -8.0259 -8.0259 -8.0244 -8.0244 -7.3881 -7.3881 -6.7117 -6.7117 -6.7094 -6.7094 -6.6007 -6.6007 -6.1786 -6.1786 -5.1514 -5.1514 2.2340 2.2340 3.3584 3.3584 3.7629 3.7629 3.7630 3.7630 k = 0.0000 0.0000 0.0125 ( 2637 PWs) bands (ev): -24.0261 -24.0261 -23.9445 -23.9445 -8.0259 -8.0259 -8.0244 -8.0244 -7.3880 -7.3880 -6.7118 -6.7118 -6.7095 -6.7095 -6.6030 -6.6030 -6.1761 -6.1761 -5.1517 -5.1517 2.2346 2.2346 3.3575 3.3575 3.7629 3.7629 3.7630 3.7630 k = 0.0000 0.0000 0.0250 ( 2633 PWs) bands (ev): -24.0259 -24.0259 -23.9447 -23.9447 -8.0257 -8.0257 -8.0242 -8.0242 -7.3875 -7.3875 -6.7120 -6.7120 -6.7097 -6.7097 -6.6098 -6.6098 -6.1687 -6.1687 -5.1525 -5.1525 2.2365 2.2365 3.3550 3.3550 3.7628 3.7628 3.7629 3.7629 k = 0.0000 0.0000 0.0375 ( 2641 PWs) bands (ev): -24.0257 -24.0257 -23.9449 -23.9449 -8.0254 -8.0254 -8.0239 -8.0239 -7.3868 -7.3868 -6.7125 -6.7125 -6.7102 -6.7102 -6.6207 -6.6207 -6.1570 -6.1570 -5.1540 -5.1540 2.2396 2.2396 3.3508 3.3508 3.7625 3.7625 3.7626 3.7626 k = 0.0000 0.0000 0.0500 ( 2649 PWs) bands (ev): -24.0254 -24.0254 -23.9453 -23.9453 -8.0249 -8.0249 -8.0235 -8.0235 -7.3857 -7.3857 -6.7132 -6.7132 -6.7108 -6.7108 -6.6350 -6.6350 -6.1416 -6.1416 -5.1561 -5.1561 2.2440 2.2440 3.3450 3.3450 3.7622 3.7622 3.7623 3.7623 k = 0.0000 0.0000 0.0625 ( 2641 PWs) bands (ev): -24.0249 -24.0249 -23.9457 -23.9457 -8.0244 -8.0244 -8.0229 -8.0229 -7.3841 -7.3841 -6.7140 -6.7140 -6.7114 -6.7114 -6.6521 -6.6521 -6.1229 -6.1229 -5.1588 -5.1588 2.2497 2.2497 3.3376 3.3376 3.7619 3.7619 3.7620 3.7620 k = 0.0000 0.0000 0.0750 ( 2641 PWs) bands (ev): -24.0243 -24.0243 -23.9463 -23.9463 -8.0237 -8.0237 -8.0223 -8.0223 -7.3824 -7.3824 -6.7150 -6.7150 -6.7122 -6.7122 -6.6711 -6.6711 -6.1018 -6.1018 -5.1621 -5.1621 2.2565 2.2565 3.3286 3.3286 3.7614 3.7614 3.7615 3.7615 k = 0.0000 0.0000 0.0874 ( 2637 PWs) bands (ev): -24.0236 -24.0236 -23.9469 -23.9469 -8.0230 -8.0230 -8.0215 -8.0215 -7.3803 -7.3803 -6.7168 -6.7168 -6.7132 -6.7132 -6.6914 -6.6914 -6.0787 -6.0787 -5.1658 -5.1658 2.2647 2.2647 3.3180 3.3180 3.7609 3.7609 3.7610 3.7610 k = 0.0000 0.0000 0.0999 ( 2637 PWs) bands (ev): -24.0229 -24.0229 -23.9477 -23.9477 -8.0221 -8.0221 -8.0207 -8.0207 -7.3779 -7.3779 -6.7221 -6.7221 -6.7143 -6.7143 -6.7093 -6.7093 -6.0542 -6.0542 -5.1703 -5.1703 2.2740 2.2740 3.3059 3.3059 3.7603 3.7603 3.7604 3.7604 k = 0.0000 0.0000 0.1124 ( 2649 PWs) bands (ev): -24.0221 -24.0221 -23.9485 -23.9485 -8.0212 -8.0212 -8.0198 -8.0198 -7.3752 -7.3752 -6.7402 -6.7402 -6.7155 -6.7155 -6.7155 -6.7155 -6.0286 -6.0286 -5.1755 -5.1755 2.2845 2.2845 3.2923 3.2923 3.7594 3.7594 3.7595 3.7595 k = 0.0000 0.0000 0.1249 ( 2641 PWs) bands (ev): -24.0211 -24.0211 -23.9495 -23.9495 -8.0201 -8.0201 -8.0188 -8.0188 -7.3722 -7.3722 -6.7628 -6.7628 -6.7175 -6.7175 -6.7168 -6.7168 -6.0021 -6.0021 -5.1812 -5.1812 2.2962 2.2962 3.2774 3.2774 3.7587 3.7587 3.7588 3.7588 k = 0.0000 0.0000 0.1374 ( 2641 PWs) bands (ev): -24.0200 -24.0200 -23.9505 -23.9505 -8.0190 -8.0190 -8.0177 -8.0177 -7.3687 -7.3687 -6.7864 -6.7864 -6.7192 -6.7192 -6.7182 -6.7182 -5.9749 -5.9749 -5.1876 -5.1876 2.3090 2.3090 3.2610 3.2610 3.7580 3.7580 3.7581 3.7581 k = 0.0000 0.0000 0.1499 ( 2640 PWs) bands (ev): -24.0189 -24.0189 -23.9516 -23.9516 -8.0179 -8.0179 -8.0166 -8.0166 -7.3649 -7.3649 -6.8102 -6.8102 -6.7207 -6.7207 -6.7196 -6.7196 -5.9474 -5.9474 -5.1946 -5.1946 2.3230 2.3230 3.2434 3.2434 3.7572 3.7572 3.7573 3.7573 k = 0.0000 0.0000 0.1624 ( 2640 PWs) bands (ev): -24.0176 -24.0176 -23.9528 -23.9528 -8.0167 -8.0167 -8.0155 -8.0155 -7.3606 -7.3606 -6.8341 -6.8341 -6.7223 -6.7223 -6.7211 -6.7211 -5.9195 -5.9195 -5.2023 -5.2023 2.3381 2.3381 3.2245 3.2245 3.7564 3.7564 3.7564 3.7564 k = 0.0000 0.0000 0.1749 ( 2660 PWs) bands (ev): -24.0163 -24.0163 -23.9542 -23.9542 -8.0154 -8.0154 -8.0143 -8.0143 -7.3560 -7.3560 -6.8581 -6.8581 -6.7239 -6.7239 -6.7227 -6.7227 -5.8916 -5.8916 -5.2107 -5.2107 2.3542 2.3542 3.2044 3.2044 3.7553 3.7553 3.7553 3.7553 k = 0.0000 0.0000 0.1874 ( 2660 PWs) bands (ev): -24.0149 -24.0149 -23.9556 -23.9556 -8.0142 -8.0142 -8.0131 -8.0131 -7.3509 -7.3509 -6.8818 -6.8818 -6.7255 -6.7255 -6.7243 -6.7243 -5.8636 -5.8636 -5.2198 -5.2198 2.3714 2.3714 3.1832 3.1832 3.7544 3.7544 3.7545 3.7545 k = 0.0000 0.0000 0.1999 ( 2660 PWs) bands (ev): -24.0134 -24.0134 -23.9570 -23.9570 -8.0129 -8.0129 -8.0118 -8.0118 -7.3453 -7.3453 -6.9053 -6.9053 -6.7270 -6.7270 -6.7259 -6.7259 -5.8357 -5.8357 -5.2295 -5.2295 2.3896 2.3896 3.1610 3.1610 3.7535 3.7535 3.7536 3.7536 k = 0.0000 0.0000 0.2124 ( 2660 PWs) bands (ev): -24.0119 -24.0119 -23.9585 -23.9585 -8.0116 -8.0116 -8.0106 -8.0106 -7.3392 -7.3392 -6.9283 -6.9283 -6.7286 -6.7286 -6.7275 -6.7275 -5.8078 -5.8078 -5.2399 -5.2399 2.4088 2.4088 3.1378 3.1378 3.7527 3.7527 3.7527 3.7527 k = 0.0000 0.0000 0.2249 ( 2664 PWs) bands (ev): -24.0103 -24.0103 -23.9601 -23.9601 -8.0104 -8.0104 -8.0094 -8.0094 -7.3327 -7.3327 -6.9511 -6.9511 -6.7301 -6.7301 -6.7291 -6.7291 -5.7802 -5.7802 -5.2510 -5.2510 2.4290 2.4290 3.1137 3.1137 3.7518 3.7518 3.7518 3.7518 k = 0.0000 0.0000 0.2374 ( 2664 PWs) bands (ev): -24.0086 -24.0086 -23.9618 -23.9618 -8.0091 -8.0091 -8.0082 -8.0082 -7.3256 -7.3256 -6.9733 -6.9733 -6.7316 -6.7316 -6.7306 -6.7306 -5.7529 -5.7529 -5.2628 -5.2628 2.4500 2.4500 3.0888 3.0888 3.7510 3.7510 3.7510 3.7510 k = 0.0000 0.0000 0.2498 ( 2680 PWs) bands (ev): -24.0068 -24.0068 -23.9635 -23.9635 -8.0080 -8.0080 -8.0071 -8.0071 -7.3180 -7.3180 -6.9951 -6.9951 -6.7331 -6.7331 -6.7321 -6.7321 -5.7260 -5.7260 -5.2754 -5.2754 2.4719 2.4719 3.0632 3.0632 3.7501 3.7501 3.7501 3.7501 k = 0.0000 0.0000 0.2623 ( 2680 PWs) bands (ev): -24.0050 -24.0050 -23.9653 -23.9653 -8.0068 -8.0068 -8.0061 -8.0061 -7.3099 -7.3099 -7.0163 -7.0163 -6.7344 -6.7344 -6.7336 -6.7336 -5.6993 -5.6993 -5.2886 -5.2886 2.4947 2.4947 3.0370 3.0370 3.7494 3.7494 3.7494 3.7494 k = 0.0000 0.0000 0.2748 ( 2672 PWs) bands (ev): -24.0032 -24.0032 -23.9671 -23.9671 -8.0057 -8.0057 -8.0050 -8.0050 -7.3012 -7.3012 -7.0369 -7.0369 -6.7357 -6.7357 -6.7349 -6.7349 -5.6730 -5.6730 -5.3026 -5.3026 2.5183 2.5183 3.0102 3.0102 3.7488 3.7488 3.7488 3.7488 k = 0.0000 0.0000 0.2873 ( 2672 PWs) bands (ev): -24.0013 -24.0013 -23.9690 -23.9690 -8.0047 -8.0047 -8.0041 -8.0041 -7.2919 -7.2919 -7.0570 -7.0570 -6.7368 -6.7368 -6.7361 -6.7361 -5.6472 -5.6472 -5.3173 -5.3173 2.5425 2.5425 2.9829 2.9829 3.7481 3.7481 3.7481 3.7481 k = 0.0000 0.0000 0.2998 ( 2668 PWs) bands (ev): -23.9993 -23.9993 -23.9709 -23.9709 -8.0038 -8.0038 -8.0033 -8.0033 -7.2820 -7.2820 -7.0765 -7.0765 -6.7379 -6.7379 -6.7373 -6.7373 -5.6219 -5.6219 -5.3326 -5.3326 2.5676 2.5676 2.9553 2.9553 3.7476 3.7476 3.7476 3.7476 k = 0.0000 0.0000 0.3123 ( 2660 PWs) bands (ev): -23.9974 -23.9974 -23.9728 -23.9728 -8.0030 -8.0030 -8.0025 -8.0025 -7.2714 -7.2714 -7.0953 -7.0953 -6.7388 -6.7388 -6.7383 -6.7383 -5.5971 -5.5971 -5.3488 -5.3488 2.5932 2.5932 2.9273 2.9273 3.7471 3.7471 3.7472 3.7472 k = 0.0000 0.0000 0.3248 ( 2664 PWs) bands (ev): -23.9954 -23.9954 -23.9748 -23.9748 -8.0023 -8.0023 -8.0019 -8.0019 -7.2603 -7.2603 -7.1137 -7.1137 -6.7396 -6.7396 -6.7392 -6.7392 -5.5729 -5.5729 -5.3657 -5.3657 2.6194 2.6194 2.8990 2.8990 3.7467 3.7467 3.7467 3.7467 k = 0.0000 0.0000 0.3373 ( 2660 PWs) bands (ev): -23.9933 -23.9933 -23.9768 -23.9768 -8.0017 -8.0017 -8.0014 -8.0014 -7.2486 -7.2486 -7.1313 -7.1313 -6.7403 -6.7403 -6.7399 -6.7399 -5.5492 -5.5492 -5.3833 -5.3833 2.6461 2.6461 2.8706 2.8706 3.7464 3.7464 3.7464 3.7464 k = 0.0000 0.0000 0.3498 ( 2660 PWs) bands (ev): -23.9913 -23.9913 -23.9789 -23.9789 -8.0012 -8.0012 -8.0010 -8.0010 -7.2362 -7.2362 -7.1483 -7.1483 -6.7408 -6.7408 -6.7405 -6.7405 -5.5262 -5.5262 -5.4016 -5.4016 2.6732 2.6732 2.8421 2.8421 3.7461 3.7461 3.7461 3.7461 k = 0.0000 0.0000 0.3623 ( 2652 PWs) bands (ev): -23.9892 -23.9892 -23.9809 -23.9809 -8.0009 -8.0009 -8.0007 -8.0007 -7.2231 -7.2231 -7.1645 -7.1645 -6.7411 -6.7411 -6.7410 -6.7410 -5.5037 -5.5037 -5.4206 -5.4206 2.7008 2.7008 2.8136 2.8136 3.7460 3.7460 3.7460 3.7460 k = 0.0000 0.0000 0.3748 ( 2656 PWs) bands (ev): -23.9871 -23.9871 -23.9830 -23.9830 -8.0006 -8.0006 -8.0005 -8.0005 -7.2095 -7.2095 -7.1802 -7.1802 -6.7413 -6.7413 -6.7412 -6.7412 -5.4820 -5.4820 -5.4404 -5.4404 2.7286 2.7286 2.7851 2.7851 3.7458 3.7458 3.7458 3.7458 k = 0.0000 0.0000 0.3873 ( 2652 PWs) bands (ev): -23.9851 -23.9851 -23.9851 -23.9851 -8.0005 -8.0005 -8.0005 -8.0005 -7.1952 -7.1952 -7.1952 -7.1952 -6.7413 -6.7413 -6.7413 -6.7413 -5.4609 -5.4609 -5.4609 -5.4609 2.7568 2.7568 2.7568 2.7568 3.7458 3.7458 3.7458 3.7458 k = 0.0000 0.0000 0.3873 ( 2652 PWs) bands (ev): -23.9851 -23.9851 -23.9851 -23.9851 -8.0005 -8.0005 -8.0005 -8.0005 -7.1952 -7.1952 -7.1952 -7.1952 -6.7413 -6.7413 -6.7413 -6.7413 -5.4609 -5.4609 -5.4609 -5.4609 2.7568 2.7568 2.7568 2.7568 3.7458 3.7458 3.7458 3.7458 k = 0.0000 0.0125 0.3873 ( 2660 PWs) bands (ev): -23.9850 -23.9850 -23.9850 -23.9850 -8.0013 -8.0013 -8.0012 -8.0012 -7.1952 -7.1952 -7.1946 -7.1946 -6.7417 -6.7417 -6.7412 -6.7412 -5.4605 -5.4605 -5.4605 -5.4605 2.7576 2.7576 2.7578 2.7578 3.7452 3.7452 3.7456 3.7456 k = 0.0000 0.0250 0.3873 ( 2660 PWs) bands (ev): -23.9850 -23.9850 -23.9850 -23.9850 -8.0037 -8.0037 -8.0034 -8.0034 -7.1946 -7.1946 -7.1933 -7.1933 -6.7421 -6.7421 -6.7410 -6.7410 -5.4595 -5.4595 -5.4594 -5.4594 2.7601 2.7601 2.7606 2.7606 3.7439 3.7439 3.7447 3.7447 k = 0.0000 0.0375 0.3873 ( 2660 PWs) bands (ev): -23.9849 -23.9849 -23.9849 -23.9849 -8.0075 -8.0075 -8.0071 -8.0071 -7.1933 -7.1933 -7.1915 -7.1915 -6.7424 -6.7424 -6.7409 -6.7409 -5.4578 -5.4578 -5.4576 -5.4576 2.7645 2.7645 2.7652 2.7652 3.7419 3.7419 3.7431 3.7431 k = 0.0000 0.0500 0.3873 ( 2656 PWs) bands (ev): -23.9847 -23.9847 -23.9847 -23.9847 -8.0127 -8.0127 -8.0122 -8.0122 -7.1914 -7.1914 -7.1890 -7.1890 -6.7429 -6.7429 -6.7407 -6.7407 -5.4554 -5.4554 -5.4552 -5.4552 2.7705 2.7705 2.7716 2.7716 3.7392 3.7392 3.7408 3.7408 k = 0.0000 0.0625 0.3873 ( 2656 PWs) bands (ev): -23.9845 -23.9845 -23.9845 -23.9845 -8.0194 -8.0194 -8.0188 -8.0188 -7.1890 -7.1890 -7.1860 -7.1860 -6.7433 -6.7433 -6.7407 -6.7407 -5.4523 -5.4523 -5.4521 -5.4521 2.7783 2.7783 2.7796 2.7796 3.7359 3.7359 3.7379 3.7379 k = 0.0000 0.0750 0.3873 ( 2660 PWs) bands (ev): -23.9843 -23.9843 -23.9843 -23.9843 -8.0273 -8.0273 -8.0266 -8.0266 -7.1860 -7.1860 -7.1825 -7.1825 -6.7438 -6.7438 -6.7406 -6.7406 -5.4487 -5.4487 -5.4484 -5.4484 2.7876 2.7876 2.7891 2.7891 3.7320 3.7320 3.7345 3.7345 k = 0.0000 0.0875 0.3873 ( 2652 PWs) bands (ev): -23.9840 -23.9840 -23.9840 -23.9840 -8.0365 -8.0365 -8.0357 -8.0357 -7.1826 -7.1826 -7.1785 -7.1785 -6.7442 -6.7442 -6.7405 -6.7405 -5.4445 -5.4445 -5.4441 -5.4441 2.7984 2.7984 2.8002 2.8002 3.7278 3.7278 3.7306 3.7306 k = 0.0000 0.1000 0.3873 ( 2644 PWs) bands (ev): -23.9836 -23.9836 -23.9836 -23.9836 -8.0468 -8.0468 -8.0460 -8.0460 -7.1787 -7.1787 -7.1741 -7.1741 -6.7445 -6.7445 -6.7404 -6.7404 -5.4397 -5.4397 -5.4393 -5.4393 2.8106 2.8106 2.8127 2.8127 3.7232 3.7232 3.7264 3.7264 k = 0.0000 0.1125 0.3873 ( 2648 PWs) bands (ev): -23.9833 -23.9833 -23.9833 -23.9833 -8.0582 -8.0582 -8.0573 -8.0573 -7.1744 -7.1744 -7.1693 -7.1693 -6.7449 -6.7449 -6.7404 -6.7404 -5.4345 -5.4345 -5.4341 -5.4341 2.8239 2.8239 2.8263 2.8263 3.7183 3.7183 3.7220 3.7220 k = 0.0000 0.1250 0.3873 ( 2646 PWs) bands (ev): -23.9829 -23.9829 -23.9829 -23.9829 -8.0706 -8.0706 -8.0696 -8.0696 -7.1698 -7.1698 -7.1643 -7.1643 -6.7451 -6.7451 -6.7402 -6.7402 -5.4290 -5.4290 -5.4285 -5.4285 2.8383 2.8383 2.8410 2.8410 3.7133 3.7133 3.7175 3.7175 k = 0.0000 0.1375 0.3873 ( 2650 PWs) bands (ev): -23.9825 -23.9825 -23.9825 -23.9825 -8.0838 -8.0838 -8.0827 -8.0827 -7.1650 -7.1650 -7.1590 -7.1590 -6.7453 -6.7453 -6.7400 -6.7400 -5.4230 -5.4230 -5.4226 -5.4226 2.8535 2.8535 2.8566 2.8566 3.7084 3.7084 3.7130 3.7130 k = 0.0000 0.1500 0.3873 ( 2652 PWs) bands (ev): -23.9820 -23.9820 -23.9820 -23.9820 -8.0978 -8.0978 -8.0966 -8.0966 -7.1599 -7.1599 -7.1535 -7.1535 -6.7454 -6.7454 -6.7397 -6.7397 -5.4168 -5.4168 -5.4163 -5.4163 2.8694 2.8694 2.8728 2.8728 3.7036 3.7036 3.7087 3.7087 k = 0.0000 0.1625 0.3873 ( 2652 PWs) bands (ev): -23.9816 -23.9816 -23.9816 -23.9816 -8.1123 -8.1123 -8.1112 -8.1112 -7.1545 -7.1545 -7.1478 -7.1478 -6.7454 -6.7454 -6.7393 -6.7393 -5.4103 -5.4103 -5.4098 -5.4098 2.8858 2.8858 2.8895 2.8895 3.6994 3.6994 3.7049 3.7049 k = 0.0000 0.1750 0.3873 ( 2652 PWs) bands (ev): -23.9811 -23.9811 -23.9811 -23.9811 -8.1274 -8.1274 -8.1263 -8.1263 -7.1491 -7.1491 -7.1420 -7.1420 -6.7453 -6.7453 -6.7388 -6.7388 -5.4037 -5.4037 -5.4031 -5.4031 2.9024 2.9024 2.9065 2.9065 3.6957 3.6957 3.7017 3.7017 k = 0.0000 0.1875 0.3873 ( 2656 PWs) bands (ev): -23.9806 -23.9806 -23.9805 -23.9805 -8.1430 -8.1430 -8.1418 -8.1418 -7.1436 -7.1436 -7.1362 -7.1362 -6.7450 -6.7450 -6.7382 -6.7382 -5.3969 -5.3969 -5.3964 -5.3964 2.9189 2.9189 2.9233 2.9233 3.6928 3.6928 3.6993 3.6993 k = 0.0000 0.2000 0.3873 ( 2658 PWs) bands (ev): -23.9800 -23.9800 -23.9800 -23.9800 -8.1588 -8.1588 -8.1576 -8.1576 -7.1381 -7.1381 -7.1304 -7.1304 -6.7446 -6.7446 -6.7375 -6.7375 -5.3901 -5.3901 -5.3895 -5.3895 2.9351 2.9351 2.9399 2.9399 3.6909 3.6909 3.6978 3.6978 k = 0.0000 0.2125 0.3873 ( 2666 PWs) bands (ev): -23.9795 -23.9795 -23.9795 -23.9795 -8.1749 -8.1749 -8.1737 -8.1737 -7.1326 -7.1326 -7.1246 -7.1246 -6.7441 -6.7441 -6.7367 -6.7367 -5.3832 -5.3832 -5.3827 -5.3827 2.9508 2.9508 2.9560 2.9560 3.6901 3.6901 3.6975 3.6975 k = 0.0000 0.2250 0.3873 ( 2670 PWs) bands (ev): -23.9789 -23.9789 -23.9789 -23.9789 -8.1910 -8.1910 -8.1898 -8.1898 -7.1271 -7.1271 -7.1188 -7.1188 -6.7433 -6.7433 -6.7357 -6.7357 -5.3764 -5.3764 -5.3759 -5.3759 2.9657 2.9657 2.9712 2.9712 3.6907 3.6907 3.6985 3.6985 k = 0.0000 0.2375 0.3873 ( 2674 PWs) bands (ev): -23.9784 -23.9784 -23.9784 -23.9784 -8.2072 -8.2072 -8.2060 -8.2060 -7.1217 -7.1217 -7.1132 -7.1132 -6.7425 -6.7425 -6.7346 -6.7346 -5.3697 -5.3697 -5.3692 -5.3692 2.9796 2.9796 2.9855 2.9855 3.6927 3.6927 3.7010 3.7010 k = 0.0000 0.2500 0.3873 ( 2670 PWs) bands (ev): -23.9778 -23.9778 -23.9778 -23.9778 -8.2232 -8.2232 -8.2221 -8.2221 -7.1164 -7.1164 -7.1077 -7.1077 -6.7414 -6.7414 -6.7334 -6.7334 -5.3630 -5.3630 -5.3625 -5.3625 2.9924 2.9924 2.9986 2.9986 3.6963 3.6963 3.7050 3.7050 k = 0.0000 0.2625 0.3873 ( 2674 PWs) bands (ev): -23.9772 -23.9772 -23.9772 -23.9772 -8.2391 -8.2391 -8.2380 -8.2380 -7.1112 -7.1112 -7.1024 -7.1024 -6.7402 -6.7402 -6.7320 -6.7320 -5.3566 -5.3566 -5.3561 -5.3561 3.0037 3.0037 3.0102 3.0102 3.7016 3.7016 3.7106 3.7106 k = 0.0000 0.2750 0.3873 ( 2678 PWs) bands (ev): -23.9767 -23.9767 -23.9766 -23.9766 -8.2548 -8.2548 -8.2536 -8.2536 -7.1063 -7.1063 -7.0972 -7.0972 -6.7390 -6.7390 -6.7306 -6.7306 -5.3504 -5.3504 -5.3499 -5.3499 3.0137 3.0137 3.0203 3.0203 3.7085 3.7085 3.7178 3.7178 k = 0.0000 0.2875 0.3873 ( 2678 PWs) bands (ev): -23.9761 -23.9761 -23.9761 -23.9761 -8.2700 -8.2700 -8.2689 -8.2689 -7.1014 -7.1014 -7.0923 -7.0923 -6.7375 -6.7375 -6.7290 -6.7290 -5.3443 -5.3443 -5.3438 -5.3438 3.0221 3.0221 3.0289 3.0289 3.7170 3.7170 3.7266 3.7266 k = 0.0000 0.3000 0.3873 ( 2674 PWs) bands (ev): -23.9755 -23.9755 -23.9755 -23.9755 -8.2848 -8.2848 -8.2838 -8.2838 -7.0968 -7.0968 -7.0875 -7.0875 -6.7360 -6.7360 -6.7274 -6.7274 -5.3385 -5.3385 -5.3380 -5.3380 3.0290 3.0290 3.0359 3.0359 3.7270 3.7270 3.7368 3.7368 k = 0.0000 0.3125 0.3873 ( 2670 PWs) bands (ev): -23.9750 -23.9750 -23.9750 -23.9750 -8.2991 -8.2991 -8.2981 -8.2981 -7.0924 -7.0924 -7.0830 -7.0830 -6.7344 -6.7344 -6.7257 -6.7257 -5.3330 -5.3330 -5.3325 -5.3325 3.0345 3.0345 3.0415 3.0415 3.7384 3.7384 3.7483 3.7483 k = 0.0000 0.3250 0.3873 ( 2674 PWs) bands (ev): -23.9744 -23.9744 -23.9744 -23.9744 -8.3129 -8.3129 -8.3118 -8.3118 -7.0882 -7.0882 -7.0788 -7.0788 -6.7328 -6.7328 -6.7240 -6.7240 -5.3278 -5.3278 -5.3273 -5.3273 3.0386 3.0386 3.0457 3.0457 3.7507 3.7507 3.7608 3.7608 k = 0.0000 0.3375 0.3873 ( 2674 PWs) bands (ev): -23.9739 -23.9739 -23.9739 -23.9739 -8.3260 -8.3260 -8.3249 -8.3249 -7.0843 -7.0843 -7.0748 -7.0748 -6.7312 -6.7312 -6.7223 -6.7223 -5.3229 -5.3229 -5.3224 -5.3224 3.0415 3.0415 3.0486 3.0486 3.7639 3.7639 3.7740 3.7740 k = 0.0000 0.3500 0.3873 ( 2666 PWs) bands (ev): -23.9734 -23.9734 -23.9734 -23.9734 -8.3383 -8.3383 -8.3373 -8.3373 -7.0806 -7.0806 -7.0711 -7.0711 -6.7295 -6.7295 -6.7205 -6.7205 -5.3183 -5.3183 -5.3178 -5.3178 3.0434 3.0434 3.0504 3.0504 3.7776 3.7776 3.7878 3.7878 k = 0.0000 0.3625 0.3873 ( 2662 PWs) bands (ev): -23.9730 -23.9730 -23.9730 -23.9730 -8.3499 -8.3499 -8.3489 -8.3489 -7.0772 -7.0772 -7.0676 -7.0676 -6.7278 -6.7278 -6.7188 -6.7188 -5.3141 -5.3141 -5.3136 -5.3136 3.0443 3.0443 3.0514 3.0514 3.7916 3.7916 3.8018 3.8018 k = 0.0000 0.3750 0.3873 ( 2670 PWs) bands (ev): -23.9726 -23.9726 -23.9726 -23.9726 -8.3607 -8.3607 -8.3597 -8.3597 -7.0741 -7.0741 -7.0645 -7.0645 -6.7262 -6.7262 -6.7172 -6.7172 -5.3102 -5.3102 -5.3098 -5.3098 3.0445 3.0445 3.0515 3.0515 3.8054 3.8054 3.8156 3.8156 k = 0.0000 0.3875 0.3873 ( 2662 PWs) bands (ev): -23.9722 -23.9722 -23.9722 -23.9722 -8.3706 -8.3706 -8.3696 -8.3696 -7.0712 -7.0712 -7.0616 -7.0616 -6.7246 -6.7246 -6.7156 -6.7156 -5.3067 -5.3067 -5.3062 -5.3062 3.0442 3.0442 3.0511 3.0511 3.8189 3.8189 3.8291 3.8291 k = 0.0000 0.4000 0.3873 ( 2662 PWs) bands (ev): -23.9718 -23.9718 -23.9718 -23.9718 -8.3795 -8.3795 -8.3786 -8.3786 -7.0687 -7.0687 -7.0590 -7.0590 -6.7232 -6.7232 -6.7141 -6.7141 -5.3035 -5.3035 -5.3031 -5.3031 3.0435 3.0435 3.0503 3.0503 3.8318 3.8318 3.8420 3.8420 k = 0.0000 0.4125 0.3873 ( 2662 PWs) bands (ev): -23.9715 -23.9715 -23.9715 -23.9715 -8.3875 -8.3875 -8.3866 -8.3866 -7.0664 -7.0664 -7.0568 -7.0568 -6.7218 -6.7218 -6.7128 -6.7128 -5.3007 -5.3007 -5.3003 -5.3003 3.0424 3.0424 3.0492 3.0492 3.8438 3.8438 3.8539 3.8539 k = 0.0000 0.4250 0.3873 ( 2660 PWs) bands (ev): -23.9712 -23.9712 -23.9712 -23.9712 -8.3945 -8.3945 -8.3936 -8.3936 -7.0645 -7.0645 -7.0548 -7.0548 -6.7206 -6.7206 -6.7116 -6.7116 -5.2983 -5.2983 -5.2979 -5.2979 3.0413 3.0413 3.0480 3.0480 3.8547 3.8547 3.8648 3.8648 k = 0.0000 0.4375 0.3873 ( 2664 PWs) bands (ev): -23.9710 -23.9710 -23.9710 -23.9710 -8.4005 -8.4005 -8.3996 -8.3996 -7.0628 -7.0628 -7.0532 -7.0532 -6.7196 -6.7196 -6.7105 -6.7105 -5.2963 -5.2963 -5.2959 -5.2959 3.0402 3.0402 3.0468 3.0468 3.8642 3.8642 3.8743 3.8743 k = 0.0000 0.4500 0.3873 ( 2660 PWs) bands (ev): -23.9708 -23.9708 -23.9708 -23.9708 -8.4055 -8.4055 -8.4045 -8.4045 -7.0615 -7.0615 -7.0518 -7.0518 -6.7187 -6.7187 -6.7096 -6.7096 -5.2946 -5.2946 -5.2942 -5.2942 3.0391 3.0391 3.0457 3.0457 3.8723 3.8723 3.8823 3.8823 k = 0.0000 0.4625 0.3873 ( 2660 PWs) bands (ev): -23.9706 -23.9706 -23.9706 -23.9706 -8.4093 -8.4093 -8.4084 -8.4084 -7.0604 -7.0604 -7.0508 -7.0508 -6.7180 -6.7180 -6.7090 -6.7090 -5.2933 -5.2933 -5.2929 -5.2929 3.0382 3.0382 3.0447 3.0447 3.8787 3.8787 3.8887 3.8887 k = 0.0000 0.4750 0.3873 ( 2656 PWs) bands (ev): -23.9705 -23.9705 -23.9705 -23.9705 -8.4121 -8.4121 -8.4112 -8.4112 -7.0596 -7.0596 -7.0500 -7.0500 -6.7175 -6.7175 -6.7084 -6.7084 -5.2923 -5.2923 -5.2920 -5.2920 3.0375 3.0375 3.0440 3.0440 3.8834 3.8834 3.8934 3.8934 k = 0.0000 0.4875 0.3873 ( 2660 PWs) bands (ev): -23.9704 -23.9704 -23.9704 -23.9704 -8.4138 -8.4138 -8.4128 -8.4128 -7.0592 -7.0592 -7.0495 -7.0495 -6.7172 -6.7172 -6.7081 -6.7081 -5.2918 -5.2918 -5.2914 -5.2914 3.0370 3.0370 3.0435 3.0435 3.8862 3.8862 3.8961 3.8961 k = 0.0000 0.5000 0.3873 ( 2660 PWs) bands (ev): -23.9704 -23.9704 -23.9704 -23.9704 -8.4143 -8.4143 -8.4134 -8.4134 -7.0590 -7.0590 -7.0494 -7.0494 -6.7171 -6.7171 -6.7080 -6.7080 -5.2916 -5.2916 -5.2912 -5.2912 3.0369 3.0369 3.0434 3.0434 3.8871 3.8871 3.8971 3.8971 k = 0.0000 0.5000 0.3873 ( 2660 PWs) bands (ev): -23.9704 -23.9704 -23.9704 -23.9704 -8.4143 -8.4143 -8.4134 -8.4134 -7.0590 -7.0590 -7.0494 -7.0494 -6.7171 -6.7171 -6.7080 -6.7080 -5.2916 -5.2916 -5.2912 -5.2912 3.0369 3.0369 3.0434 3.0434 3.8871 3.8871 3.8971 3.8971 k = 0.0125 0.5000 0.3873 ( 2660 PWs) bands (ev): -23.9704 -23.9704 -23.9704 -23.9704 -8.4143 -8.4143 -8.4134 -8.4134 -7.0595 -7.0595 -7.0499 -7.0499 -6.7174 -6.7174 -6.7084 -6.7084 -5.2908 -5.2908 -5.2905 -5.2905 3.0376 3.0376 3.0440 3.0440 3.8875 3.8875 3.8974 3.8974 k = 0.0250 0.5000 0.3873 ( 2668 PWs) bands (ev): -23.9703 -23.9703 -23.9703 -23.9703 -8.4144 -8.4144 -8.4135 -8.4135 -7.0610 -7.0610 -7.0514 -7.0514 -6.7184 -6.7184 -6.7094 -6.7094 -5.2887 -5.2887 -5.2883 -5.2883 3.0395 3.0395 3.0460 3.0460 3.8884 3.8884 3.8984 3.8984 k = 0.0375 0.5000 0.3873 ( 2676 PWs) bands (ev): -23.9702 -23.9702 -23.9702 -23.9702 -8.4146 -8.4146 -8.4137 -8.4137 -7.0636 -7.0636 -7.0540 -7.0540 -6.7202 -6.7202 -6.7111 -6.7111 -5.2850 -5.2850 -5.2847 -5.2847 3.0428 3.0428 3.0493 3.0493 3.8901 3.8901 3.9001 3.9001 k = 0.0500 0.5000 0.3873 ( 2668 PWs) bands (ev): -23.9701 -23.9701 -23.9701 -23.9701 -8.4148 -8.4148 -8.4138 -8.4138 -7.0670 -7.0670 -7.0574 -7.0574 -6.7224 -6.7224 -6.7134 -6.7134 -5.2799 -5.2799 -5.2796 -5.2796 3.0474 3.0474 3.0539 3.0539 3.8926 3.8926 3.9025 3.9025 k = 0.0625 0.5000 0.3873 ( 2664 PWs) bands (ev): -23.9699 -23.9699 -23.9699 -23.9699 -8.4150 -8.4150 -8.4141 -8.4141 -7.0712 -7.0712 -7.0617 -7.0617 -6.7253 -6.7253 -6.7163 -6.7163 -5.2735 -5.2735 -5.2732 -5.2732 3.0531 3.0531 3.0596 3.0596 3.8958 3.8958 3.9057 3.9057 k = 0.0750 0.5000 0.3873 ( 2656 PWs) bands (ev): -23.9696 -23.9696 -23.9696 -23.9696 -8.4154 -8.4154 -8.4145 -8.4145 -7.0764 -7.0764 -7.0669 -7.0669 -6.7287 -6.7287 -6.7198 -6.7198 -5.2658 -5.2658 -5.2655 -5.2655 3.0600 3.0600 3.0665 3.0665 3.8998 3.8998 3.9097 3.9097 k = 0.0875 0.5000 0.3873 ( 2660 PWs) bands (ev): -23.9694 -23.9694 -23.9694 -23.9694 -8.4159 -8.4159 -8.4149 -8.4149 -7.0823 -7.0823 -7.0728 -7.0728 -6.7328 -6.7328 -6.7239 -6.7239 -5.2571 -5.2571 -5.2568 -5.2568 3.0678 3.0678 3.0743 3.0743 3.9046 3.9046 3.9145 3.9145 k = 0.1000 0.5000 0.3873 ( 2652 PWs) bands (ev): -23.9691 -23.9691 -23.9690 -23.9690 -8.4164 -8.4164 -8.4155 -8.4155 -7.0888 -7.0888 -7.0794 -7.0794 -6.7372 -6.7372 -6.7284 -6.7284 -5.2472 -5.2472 -5.2469 -5.2469 3.0766 3.0766 3.0830 3.0830 3.9105 3.9105 3.9202 3.9202 k = 0.1125 0.5000 0.3873 ( 2664 PWs) bands (ev): -23.9687 -23.9687 -23.9687 -23.9687 -8.4171 -8.4171 -8.4162 -8.4162 -7.0959 -7.0959 -7.0866 -7.0866 -6.7423 -6.7423 -6.7335 -6.7335 -5.2364 -5.2364 -5.2362 -5.2362 3.0861 3.0861 3.0925 3.0925 3.9172 3.9172 3.9269 3.9269 k = 0.1250 0.5000 0.3873 ( 2668 PWs) bands (ev): -23.9684 -23.9684 -23.9684 -23.9684 -8.4179 -8.4179 -8.4170 -8.4170 -7.1034 -7.1034 -7.0942 -7.0942 -6.7477 -6.7477 -6.7390 -6.7390 -5.2249 -5.2249 -5.2247 -5.2247 3.0961 3.0961 3.1025 3.1025 3.9250 3.9250 3.9346 3.9346 k = 0.1375 0.5000 0.3873 ( 2668 PWs) bands (ev): -23.9680 -23.9680 -23.9680 -23.9680 -8.4189 -8.4189 -8.4180 -8.4180 -7.1113 -7.1113 -7.1022 -7.1022 -6.7535 -6.7535 -6.7449 -6.7449 -5.2126 -5.2126 -5.2124 -5.2124 3.1067 3.1067 3.1130 3.1130 3.9341 3.9341 3.9436 3.9436 k = 0.1500 0.5000 0.3873 ( 2668 PWs) bands (ev): -23.9676 -23.9676 -23.9675 -23.9675 -8.4201 -8.4201 -8.4191 -8.4191 -7.1194 -7.1194 -7.1104 -7.1104 -6.7596 -6.7596 -6.7511 -6.7511 -5.1998 -5.1998 -5.1996 -5.1996 3.1176 3.1176 3.1238 3.1238 3.9443 3.9443 3.9537 3.9537 k = 0.1625 0.5000 0.3873 ( 2660 PWs) bands (ev): -23.9671 -23.9671 -23.9671 -23.9671 -8.4214 -8.4214 -8.4205 -8.4205 -7.1276 -7.1276 -7.1186 -7.1186 -6.7661 -6.7661 -6.7577 -6.7577 -5.1864 -5.1864 -5.1863 -5.1863 3.1286 3.1286 3.1347 3.1347 3.9560 3.9560 3.9652 3.9652 k = 0.1750 0.5000 0.3873 ( 2656 PWs) bands (ev): -23.9666 -23.9666 -23.9666 -23.9666 -8.4229 -8.4229 -8.4220 -8.4220 -7.1357 -7.1357 -7.1269 -7.1269 -6.7729 -6.7729 -6.7645 -6.7645 -5.1728 -5.1728 -5.1726 -5.1726 3.1396 3.1396 3.1456 3.1456 3.9690 3.9690 3.9780 3.9780 k = 0.1875 0.5000 0.3873 ( 2664 PWs) bands (ev): -23.9661 -23.9661 -23.9661 -23.9661 -8.4247 -8.4247 -8.4237 -8.4237 -7.1437 -7.1437 -7.1350 -7.1350 -6.7800 -6.7800 -6.7717 -6.7717 -5.1589 -5.1589 -5.1588 -5.1588 3.1504 3.1504 3.1563 3.1563 3.9833 3.9833 3.9921 3.9921 k = 0.2000 0.5000 0.3873 ( 2664 PWs) bands (ev): -23.9656 -23.9656 -23.9656 -23.9656 -8.4266 -8.4266 -8.4257 -8.4257 -7.1515 -7.1515 -7.1429 -7.1429 -6.7873 -6.7873 -6.7792 -6.7792 -5.1450 -5.1450 -5.1449 -5.1449 3.1609 3.1609 3.1666 3.1666 3.9990 3.9990 4.0076 4.0076 k = 0.2125 0.5000 0.3873 ( 2668 PWs) bands (ev): -23.9651 -23.9651 -23.9651 -23.9651 -8.4288 -8.4288 -8.4279 -8.4279 -7.1589 -7.1589 -7.1505 -7.1505 -6.7949 -6.7949 -6.7869 -6.7869 -5.1310 -5.1310 -5.1310 -5.1310 3.1711 3.1711 3.1766 3.1766 4.0161 4.0161 4.0245 4.0245 k = 0.2250 0.5000 0.3873 ( 2668 PWs) bands (ev): -23.9645 -23.9645 -23.9645 -23.9645 -8.4311 -8.4311 -8.4302 -8.4302 -7.1659 -7.1659 -7.1576 -7.1576 -6.8027 -6.8027 -6.7948 -6.7948 -5.1171 -5.1171 -5.1171 -5.1171 3.1806 3.1806 3.1860 3.1860 4.0347 4.0347 4.0428 4.0428 k = 0.2375 0.5000 0.3873 ( 2664 PWs) bands (ev): -23.9640 -23.9640 -23.9640 -23.9640 -8.4337 -8.4337 -8.4328 -8.4328 -7.1724 -7.1724 -7.1642 -7.1642 -6.8107 -6.8107 -6.8029 -6.8029 -5.1033 -5.1033 -5.1033 -5.1033 3.1896 3.1896 3.1947 3.1947 4.0545 4.0545 4.0623 4.0623 k = 0.2500 0.5000 0.3873 ( 2664 PWs) bands (ev): -23.9634 -23.9634 -23.9634 -23.9634 -8.4365 -8.4365 -8.4356 -8.4356 -7.1783 -7.1783 -7.1702 -7.1702 -6.8189 -6.8189 -6.8112 -6.8112 -5.0898 -5.0898 -5.0898 -5.0898 3.1979 3.1979 3.2028 3.2028 4.0756 4.0756 4.0830 4.0830 k = 0.2625 0.5000 0.3873 ( 2664 PWs) bands (ev): -23.9629 -23.9629 -23.9629 -23.9629 -8.4394 -8.4394 -8.4386 -8.4386 -7.1836 -7.1836 -7.1757 -7.1757 -6.8272 -6.8272 -6.8197 -6.8197 -5.0766 -5.0766 -5.0766 -5.0766 3.2055 3.2055 3.2101 3.2101 4.0977 4.0977 4.1048 4.1048 k = 0.2750 0.5000 0.3873 ( 2672 PWs) bands (ev): -23.9623 -23.9623 -23.9623 -23.9623 -8.4426 -8.4426 -8.4417 -8.4417 -7.1882 -7.1882 -7.1804 -7.1804 -6.8357 -6.8357 -6.8283 -6.8283 -5.0639 -5.0639 -5.0639 -5.0639 3.2123 3.2123 3.2166 3.2166 4.1207 4.1207 4.1275 4.1275 k = 0.2875 0.5000 0.3873 ( 2672 PWs) bands (ev): -23.9618 -23.9618 -23.9618 -23.9618 -8.4458 -8.4458 -8.4450 -8.4450 -7.1920 -7.1920 -7.1845 -7.1845 -6.8442 -6.8442 -6.8370 -6.8370 -5.0515 -5.0515 -5.0515 -5.0515 3.2183 3.2183 3.2224 3.2224 4.1445 4.1445 4.1509 4.1509 k = 0.3000 0.5000 0.3873 ( 2672 PWs) bands (ev): -23.9613 -23.9613 -23.9613 -23.9613 -8.4492 -8.4492 -8.4484 -8.4484 -7.1952 -7.1952 -7.1878 -7.1878 -6.8529 -6.8529 -6.8458 -6.8458 -5.0396 -5.0396 -5.0396 -5.0396 3.2237 3.2237 3.2275 3.2275 4.1688 4.1688 4.1748 4.1748 k = 0.3125 0.5000 0.3873 ( 2672 PWs) bands (ev): -23.9607 -23.9607 -23.9607 -23.9607 -8.4526 -8.4526 -8.4519 -8.4519 -7.1976 -7.1976 -7.1904 -7.1904 -6.8615 -6.8615 -6.8547 -6.8547 -5.0283 -5.0283 -5.0282 -5.0282 3.2284 3.2284 3.2319 3.2319 4.1934 4.1934 4.1990 4.1990 k = 0.3250 0.5000 0.3873 ( 2664 PWs) bands (ev): -23.9602 -23.9602 -23.9602 -23.9602 -8.4561 -8.4561 -8.4554 -8.4554 -7.1992 -7.1992 -7.1923 -7.1923 -6.8701 -6.8701 -6.8634 -6.8634 -5.0175 -5.0175 -5.0175 -5.0175 3.2324 3.2324 3.2357 3.2357 4.2181 4.2181 4.2233 4.2233 k = 0.3375 0.5000 0.3873 ( 2660 PWs) bands (ev): -23.9598 -23.9598 -23.9598 -23.9598 -8.4596 -8.4596 -8.4589 -8.4589 -7.2003 -7.2003 -7.1936 -7.1936 -6.8786 -6.8786 -6.8722 -6.8722 -5.0074 -5.0074 -5.0073 -5.0073 3.2358 3.2358 3.2388 3.2388 4.2425 4.2425 4.2474 4.2474 k = 0.3500 0.5000 0.3873 ( 2664 PWs) bands (ev): -23.9593 -23.9593 -23.9593 -23.9593 -8.4631 -8.4631 -8.4624 -8.4624 -7.2007 -7.2007 -7.1942 -7.1942 -6.8870 -6.8870 -6.8809 -6.8809 -4.9979 -4.9979 -4.9979 -4.9979 3.2387 3.2387 3.2414 3.2414 4.2665 4.2665 4.2709 4.2709 k = 0.3625 0.5000 0.3873 ( 2668 PWs) bands (ev): -23.9589 -23.9589 -23.9589 -23.9589 -8.4664 -8.4664 -8.4659 -8.4659 -7.2005 -7.2005 -7.1944 -7.1944 -6.8953 -6.8953 -6.8894 -6.8894 -4.9891 -4.9891 -4.9890 -4.9890 3.2411 3.2411 3.2436 3.2436 4.2897 4.2897 4.2938 4.2938 k = 0.3750 0.5000 0.3873 ( 2680 PWs) bands (ev): -23.9585 -23.9585 -23.9585 -23.9585 -8.4697 -8.4697 -8.4692 -8.4692 -7.1998 -7.1998 -7.1940 -7.1940 -6.9033 -6.9033 -6.8977 -6.8977 -4.9811 -4.9811 -4.9810 -4.9810 3.2430 3.2430 3.2452 3.2452 4.3118 4.3118 4.3155 4.3155 k = 0.3875 0.5000 0.3873 ( 2672 PWs) bands (ev): -23.9581 -23.9581 -23.9581 -23.9581 -8.4728 -8.4728 -8.4723 -8.4723 -7.1986 -7.1986 -7.1931 -7.1931 -6.9109 -6.9109 -6.9056 -6.9056 -4.9737 -4.9737 -4.9736 -4.9736 3.2446 3.2446 3.2466 3.2466 4.3329 4.3329 4.3362 4.3362 k = 0.4000 0.5000 0.3873 ( 2660 PWs) bands (ev): -23.9577 -23.9577 -23.9577 -23.9577 -8.4756 -8.4756 -8.4752 -8.4752 -7.1970 -7.1970 -7.1920 -7.1920 -6.9180 -6.9180 -6.9131 -6.9131 -4.9670 -4.9670 -4.9669 -4.9669 3.2460 3.2460 3.2477 3.2477 4.3525 4.3525 4.3554 4.3554 k = 0.4125 0.5000 0.3873 ( 2668 PWs) bands (ev): -23.9575 -23.9575 -23.9575 -23.9575 -8.4783 -8.4783 -8.4779 -8.4779 -7.1952 -7.1952 -7.1906 -7.1906 -6.9247 -6.9247 -6.9203 -6.9203 -4.9611 -4.9611 -4.9610 -4.9610 3.2469 3.2469 3.2484 3.2484 4.3702 4.3702 4.3728 4.3728 k = 0.4250 0.5000 0.3873 ( 2668 PWs) bands (ev): -23.9572 -23.9572 -23.9572 -23.9572 -8.4806 -8.4806 -8.4803 -8.4803 -7.1933 -7.1933 -7.1892 -7.1892 -6.9308 -6.9308 -6.9268 -6.9268 -4.9559 -4.9559 -4.9559 -4.9559 3.2477 3.2477 3.2490 3.2490 4.3861 4.3861 4.3883 4.3883 k = 0.4375 0.5000 0.3873 ( 2668 PWs) bands (ev): -23.9570 -23.9570 -23.9570 -23.9570 -8.4827 -8.4827 -8.4824 -8.4824 -7.1913 -7.1913 -7.1878 -7.1878 -6.9360 -6.9360 -6.9326 -6.9326 -4.9516 -4.9516 -4.9515 -4.9515 3.2483 3.2483 3.2494 3.2494 4.3999 4.3999 4.4017 4.4017 k = 0.4500 0.5000 0.3873 ( 2668 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.4844 -8.4844 -8.4842 -8.4842 -7.1894 -7.1894 -7.1865 -7.1865 -6.9405 -6.9405 -6.9377 -6.9377 -4.9480 -4.9480 -4.9480 -4.9480 3.2488 3.2488 3.2496 3.2496 4.4115 4.4115 4.4129 4.4129 k = 0.4625 0.5000 0.3873 ( 2676 PWs) bands (ev): -23.9566 -23.9566 -23.9566 -23.9566 -8.4858 -8.4858 -8.4856 -8.4856 -7.1877 -7.1877 -7.1855 -7.1855 -6.9440 -6.9440 -6.9418 -6.9418 -4.9452 -4.9452 -4.9452 -4.9452 3.2491 3.2491 3.2497 3.2497 4.4206 4.4206 4.4217 4.4217 k = 0.4750 0.5000 0.3873 ( 2660 PWs) bands (ev): -23.9565 -23.9565 -23.9565 -23.9565 -8.4867 -8.4867 -8.4866 -8.4866 -7.1862 -7.1862 -7.1847 -7.1847 -6.9463 -6.9463 -6.9449 -6.9449 -4.9432 -4.9432 -4.9432 -4.9432 3.2494 3.2494 3.2498 3.2498 4.4274 4.4274 4.4282 4.4282 k = 0.4875 0.5000 0.3873 ( 2660 PWs) bands (ev): -23.9564 -23.9564 -23.9564 -23.9564 -8.4873 -8.4873 -8.4872 -8.4872 -7.1852 -7.1852 -7.1844 -7.1844 -6.9477 -6.9477 -6.9470 -6.9470 -4.9420 -4.9420 -4.9420 -4.9420 3.2496 3.2496 3.2498 3.2498 4.4315 4.4315 4.4319 4.4319 k = 0.5000 0.5000 0.3873 ( 2664 PWs) bands (ev): -23.9564 -23.9564 -23.9564 -23.9564 -8.4875 -8.4875 -8.4875 -8.4875 -7.1846 -7.1846 -7.1846 -7.1846 -6.9479 -6.9479 -6.9479 -6.9479 -4.9416 -4.9416 -4.9416 -4.9416 3.2497 3.2497 3.2497 3.2497 4.4330 4.4330 4.4330 4.4330 k = 0.5000 0.5000 0.3873 ( 2664 PWs) bands (ev): -23.9564 -23.9564 -23.9564 -23.9564 -8.4875 -8.4875 -8.4875 -8.4875 -7.1846 -7.1846 -7.1846 -7.1846 -6.9479 -6.9479 -6.9479 -6.9479 -4.9416 -4.9416 -4.9416 -4.9416 3.2497 3.2497 3.2497 3.2497 4.4330 4.4330 4.4330 4.4330 k = 0.4912 0.4912 0.3873 ( 2656 PWs) bands (ev): -23.9564 -23.9564 -23.9564 -23.9564 -8.4874 -8.4874 -8.4871 -8.4871 -7.1854 -7.1854 -7.1841 -7.1841 -6.9478 -6.9478 -6.9468 -6.9468 -4.9420 -4.9420 -4.9419 -4.9419 3.2496 3.2496 3.2498 3.2498 4.4315 4.4315 4.4320 4.4320 k = 0.4825 0.4825 0.3873 ( 2668 PWs) bands (ev): -23.9565 -23.9565 -23.9565 -23.9565 -8.4873 -8.4873 -8.4861 -8.4861 -7.1878 -7.1878 -7.1831 -7.1831 -6.9472 -6.9472 -6.9442 -6.9442 -4.9434 -4.9434 -4.9430 -4.9430 3.2493 3.2493 3.2498 3.2498 4.4268 4.4268 4.4288 4.4288 k = 0.4737 0.4737 0.3873 ( 2666 PWs) bands (ev): -23.9566 -23.9566 -23.9566 -23.9566 -8.4870 -8.4870 -8.4844 -8.4844 -7.1914 -7.1914 -7.1816 -7.1816 -6.9461 -6.9461 -6.9399 -6.9399 -4.9456 -4.9456 -4.9447 -4.9447 3.2490 3.2490 3.2499 3.2499 4.4193 4.4193 4.4234 4.4234 k = 0.4649 0.4649 0.3873 ( 2670 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.4865 -8.4865 -8.4820 -8.4820 -7.1963 -7.1963 -7.1794 -7.1794 -6.9445 -6.9445 -6.9342 -6.9342 -4.9486 -4.9486 -4.9472 -4.9472 3.2486 3.2486 3.2500 3.2500 4.4088 4.4088 4.4160 4.4160 k = 0.4561 0.4561 0.3873 ( 2670 PWs) bands (ev): -23.9570 -23.9570 -23.9569 -23.9569 -8.4860 -8.4860 -8.4790 -8.4790 -7.2021 -7.2021 -7.1766 -7.1766 -6.9425 -6.9425 -6.9271 -6.9271 -4.9526 -4.9526 -4.9503 -4.9503 3.2480 3.2480 3.2501 3.2501 4.3954 4.3954 4.4066 4.4066 k = 0.4474 0.4474 0.3873 ( 2670 PWs) bands (ev): -23.9572 -23.9572 -23.9572 -23.9572 -8.4852 -8.4852 -8.4753 -8.4753 -7.2087 -7.2087 -7.1732 -7.1732 -6.9402 -6.9402 -6.9191 -6.9191 -4.9574 -4.9574 -4.9540 -4.9540 3.2473 3.2473 3.2503 3.2503 4.3792 4.3792 4.3952 4.3952 k = 0.4386 0.4386 0.3873 ( 2670 PWs) bands (ev): -23.9575 -23.9575 -23.9574 -23.9574 -8.4843 -8.4843 -8.4709 -8.4709 -7.2159 -7.2159 -7.1692 -7.1692 -6.9374 -6.9374 -6.9102 -6.9102 -4.9630 -4.9630 -4.9585 -4.9585 3.2464 3.2464 3.2506 3.2506 4.3602 4.3602 4.3819 4.3819 k = 0.4298 0.4298 0.3873 ( 2674 PWs) bands (ev): -23.9578 -23.9578 -23.9578 -23.9578 -8.4832 -8.4832 -8.4659 -8.4659 -7.2235 -7.2235 -7.1646 -7.1646 -6.9344 -6.9344 -6.9006 -6.9006 -4.9694 -4.9694 -4.9636 -4.9636 3.2452 3.2452 3.2511 3.2511 4.3385 4.3385 4.3669 4.3669 k = 0.4211 0.4211 0.3873 ( 2668 PWs) bands (ev): -23.9581 -23.9581 -23.9581 -23.9581 -8.4819 -8.4819 -8.4602 -8.4602 -7.2313 -7.2313 -7.1594 -7.1594 -6.9311 -6.9311 -6.8906 -6.8906 -4.9767 -4.9767 -4.9693 -4.9693 3.2440 3.2440 3.2518 3.2518 4.3143 4.3143 4.3504 4.3504 k = 0.4123 0.4123 0.3873 ( 2672 PWs) bands (ev): -23.9585 -23.9585 -23.9585 -23.9585 -8.4803 -8.4803 -8.4540 -8.4540 -7.2393 -7.2393 -7.1536 -7.1536 -6.9275 -6.9275 -6.8802 -6.8802 -4.9847 -4.9847 -4.9757 -4.9757 3.2424 3.2424 3.2528 3.2528 4.2877 4.2877 4.3322 4.3322 k = 0.4035 0.4035 0.3873 ( 2666 PWs) bands (ev): -23.9589 -23.9589 -23.9589 -23.9589 -8.4785 -8.4785 -8.4471 -8.4471 -7.2473 -7.2473 -7.1473 -7.1473 -6.9238 -6.9238 -6.8695 -6.8695 -4.9934 -4.9934 -4.9828 -4.9828 3.2406 3.2406 3.2540 3.2540 4.2590 4.2590 4.3126 4.3126 k = 0.3947 0.3947 0.3873 ( 2670 PWs) bands (ev): -23.9594 -23.9594 -23.9594 -23.9594 -8.4763 -8.4763 -8.4397 -8.4397 -7.2551 -7.2551 -7.1405 -7.1405 -6.9200 -6.9200 -6.8587 -6.8587 -5.0030 -5.0030 -4.9905 -4.9905 3.2383 3.2383 3.2556 3.2556 4.2279 4.2279 4.2918 4.2918 k = 0.3860 0.3860 0.3873 ( 2674 PWs) bands (ev): -23.9599 -23.9599 -23.9599 -23.9599 -8.4738 -8.4738 -8.4316 -8.4316 -7.2628 -7.2628 -7.1331 -7.1331 -6.9161 -6.9161 -6.8479 -6.8479 -5.0132 -5.0132 -4.9988 -4.9988 3.2358 3.2358 3.2576 3.2576 4.1948 4.1948 4.2699 4.2699 k = 0.3772 0.3772 0.3873 ( 2670 PWs) bands (ev): -23.9605 -23.9605 -23.9604 -23.9604 -8.4710 -8.4710 -8.4231 -8.4231 -7.2702 -7.2702 -7.1252 -7.1252 -6.9122 -6.9122 -6.8371 -6.8371 -5.0241 -5.0241 -5.0077 -5.0077 3.2329 3.2329 3.2601 3.2601 4.1599 4.1599 4.2472 4.2472 k = 0.3684 0.3684 0.3873 ( 2666 PWs) bands (ev): -23.9610 -23.9610 -23.9609 -23.9609 -8.4678 -8.4678 -8.4140 -8.4140 -7.2773 -7.2773 -7.1169 -7.1169 -6.9083 -6.9083 -6.8263 -6.8263 -5.0355 -5.0355 -5.0171 -5.0171 3.2295 3.2295 3.2630 3.2630 4.1233 4.1233 4.2238 4.2238 k = 0.3596 0.3596 0.3873 ( 2658 PWs) bands (ev): -23.9616 -23.9616 -23.9615 -23.9615 -8.4641 -8.4641 -8.4044 -8.4044 -7.2840 -7.2840 -7.1080 -7.1080 -6.9046 -6.9046 -6.8157 -6.8157 -5.0476 -5.0476 -5.0271 -5.0271 3.2256 3.2256 3.2665 3.2665 4.0852 4.0852 4.1998 4.1998 k = 0.3509 0.3509 0.3873 ( 2650 PWs) bands (ev): -23.9622 -23.9622 -23.9621 -23.9621 -8.4600 -8.4600 -8.3943 -8.3943 -7.2903 -7.2903 -7.0988 -7.0988 -6.9011 -6.9011 -6.8054 -6.8054 -5.0602 -5.0602 -5.0376 -5.0376 3.2212 3.2212 3.2707 3.2707 4.0456 4.0456 4.1755 4.1755 k = 0.3421 0.3421 0.3873 ( 2654 PWs) bands (ev): -23.9628 -23.9628 -23.9627 -23.9627 -8.4554 -8.4554 -8.3838 -8.3838 -7.2962 -7.2962 -7.0891 -7.0891 -6.8979 -6.8979 -6.7953 -6.7953 -5.0733 -5.0733 -5.0486 -5.0486 3.2161 3.2161 3.2754 3.2754 4.0047 4.0047 4.1508 4.1508 k = 0.3333 0.3333 0.3873 ( 2662 PWs) bands (ev): -23.9635 -23.9635 -23.9634 -23.9634 -8.4504 -8.4504 -8.3728 -8.3728 -7.3016 -7.3016 -7.0791 -7.0791 -6.8950 -6.8950 -6.7856 -6.7856 -5.0869 -5.0869 -5.0602 -5.0602 3.2105 3.2105 3.2808 3.2808 3.9627 3.9627 4.1260 4.1260 k = 0.3246 0.3246 0.3873 ( 2662 PWs) bands (ev): -23.9642 -23.9642 -23.9641 -23.9641 -8.4448 -8.4448 -8.3615 -8.3615 -7.3064 -7.3064 -7.0688 -7.0688 -6.8925 -6.8925 -6.7762 -6.7762 -5.1009 -5.1009 -5.0721 -5.0721 3.2041 3.2041 3.2869 3.2869 3.9197 3.9197 4.1013 4.1013 k = 0.3158 0.3158 0.3873 ( 2666 PWs) bands (ev): -23.9649 -23.9649 -23.9648 -23.9648 -8.4386 -8.4386 -8.3498 -8.3498 -7.3107 -7.3107 -7.0580 -7.0580 -6.8905 -6.8905 -6.7672 -6.7672 -5.1153 -5.1153 -5.0846 -5.0846 3.1969 3.1969 3.2937 3.2937 3.8757 3.8757 4.0769 4.0769 k = 0.3070 0.3070 0.3873 ( 2666 PWs) bands (ev): -23.9656 -23.9656 -23.9655 -23.9655 -8.4319 -8.4319 -8.3378 -8.3378 -7.3144 -7.3144 -7.0470 -7.0470 -6.8889 -6.8889 -6.7586 -6.7586 -5.1299 -5.1299 -5.0973 -5.0973 3.1890 3.1890 3.3013 3.3013 3.8312 3.8312 4.0529 4.0529 k = 0.2982 0.2982 0.3873 ( 2666 PWs) bands (ev): -23.9663 -23.9663 -23.9663 -23.9663 -8.4246 -8.4246 -8.3254 -8.3254 -7.3175 -7.3175 -7.0357 -7.0357 -6.8881 -6.8881 -6.7506 -6.7506 -5.1448 -5.1448 -5.1104 -5.1104 3.1803 3.1803 3.3096 3.3096 3.7863 3.7863 4.0295 4.0295 k = 0.2895 0.2895 0.3873 ( 2670 PWs) bands (ev): -23.9671 -23.9671 -23.9671 -23.9671 -8.4167 -8.4167 -8.3128 -8.3128 -7.3200 -7.3200 -7.0242 -7.0242 -6.8879 -6.8879 -6.7429 -6.7429 -5.1599 -5.1599 -5.1239 -5.1239 3.1706 3.1706 3.3188 3.3188 3.7409 3.7409 4.0068 4.0068 k = 0.2807 0.2807 0.3873 ( 2666 PWs) bands (ev): -23.9679 -23.9679 -23.9678 -23.9678 -8.4082 -8.4082 -8.3000 -8.3000 -7.3219 -7.3219 -7.0125 -7.0125 -6.8883 -6.8883 -6.7357 -6.7357 -5.1751 -5.1751 -5.1376 -5.1376 3.1601 3.1601 3.3287 3.3287 3.6953 3.6953 3.9849 3.9849 k = 0.2719 0.2719 0.3873 ( 2670 PWs) bands (ev): -23.9687 -23.9687 -23.9686 -23.9686 -8.3991 -8.3991 -8.2870 -8.2870 -7.3232 -7.3232 -7.0006 -7.0006 -6.8895 -6.8895 -6.7291 -6.7291 -5.1903 -5.1903 -5.1517 -5.1517 3.1487 3.1487 3.3395 3.3395 3.6494 3.6494 3.9639 3.9639 k = 0.2632 0.2632 0.3873 ( 2670 PWs) bands (ev): -23.9694 -23.9694 -23.9694 -23.9694 -8.3893 -8.3893 -8.2738 -8.2738 -7.3239 -7.3239 -6.9886 -6.9886 -6.8915 -6.8915 -6.7231 -6.7231 -5.2056 -5.2056 -5.1659 -5.1659 3.1364 3.1364 3.3510 3.3510 3.6036 3.6036 3.9440 3.9440 k = 0.2544 0.2544 0.3873 ( 2670 PWs) bands (ev): -23.9702 -23.9702 -23.9702 -23.9702 -8.3789 -8.3789 -8.2605 -8.2605 -7.3239 -7.3239 -6.9765 -6.9765 -6.8944 -6.8944 -6.7175 -6.7175 -5.2207 -5.2207 -5.1802 -5.1802 3.1232 3.1232 3.3633 3.3633 3.5580 3.5580 3.9252 3.9252 k = 0.2456 0.2456 0.3873 ( 2678 PWs) bands (ev): -23.9710 -23.9710 -23.9710 -23.9710 -8.3678 -8.3678 -8.2471 -8.2471 -7.3233 -7.3233 -6.9643 -6.9643 -6.8982 -6.8982 -6.7127 -6.7127 -5.2358 -5.2358 -5.1947 -5.1947 3.1092 3.1092 3.3763 3.3763 3.5127 3.5127 3.9074 3.9074 k = 0.2368 0.2368 0.3873 ( 2676 PWs) bands (ev): -23.9718 -23.9718 -23.9718 -23.9718 -8.3561 -8.3561 -8.2337 -8.2337 -7.3221 -7.3221 -6.9521 -6.9521 -6.9029 -6.9029 -6.7084 -6.7084 -5.2507 -5.2507 -5.2092 -5.2092 3.0944 3.0944 3.3901 3.3901 3.4677 3.4677 3.8909 3.8909 k = 0.2281 0.2281 0.3873 ( 2668 PWs) bands (ev): -23.9726 -23.9726 -23.9726 -23.9726 -8.3438 -8.3438 -8.2202 -8.2202 -7.3203 -7.3203 -6.9399 -6.9399 -6.9085 -6.9085 -6.7046 -6.7046 -5.2651 -5.2651 -5.2238 -5.2238 3.0789 3.0789 3.4046 3.4046 3.4234 3.4234 3.8756 3.8756 k = 0.2193 0.2193 0.3873 ( 2666 PWs) bands (ev): -23.9734 -23.9734 -23.9733 -23.9733 -8.3309 -8.3309 -8.2069 -8.2069 -7.3179 -7.3179 -6.9278 -6.9278 -6.9151 -6.9151 -6.7014 -6.7014 -5.2794 -5.2794 -5.2383 -5.2383 3.0628 3.0628 3.3796 3.3796 3.4197 3.4197 3.8614 3.8614 k = 0.2105 0.2105 0.3873 ( 2666 PWs) bands (ev): -23.9741 -23.9741 -23.9741 -23.9741 -8.3174 -8.3174 -8.1936 -8.1936 -7.3150 -7.3150 -6.9228 -6.9228 -6.9156 -6.9156 -6.6989 -6.6989 -5.2933 -5.2933 -5.2527 -5.2527 3.0461 3.0461 3.3366 3.3366 3.4354 3.4354 3.8484 3.8484 k = 0.2018 0.2018 0.3873 ( 2670 PWs) bands (ev): -23.9749 -23.9749 -23.9749 -23.9749 -8.3033 -8.3033 -8.1804 -8.1804 -7.3115 -7.3115 -6.9313 -6.9313 -6.9037 -6.9037 -6.6970 -6.6970 -5.3069 -5.3069 -5.2670 -5.2670 3.0290 3.0290 3.2944 3.2944 3.4515 3.4515 3.8365 3.8365 k = 0.1930 0.1930 0.3873 ( 2662 PWs) bands (ev): -23.9756 -23.9756 -23.9756 -23.9756 -8.2887 -8.2887 -8.1674 -8.1674 -7.3075 -7.3075 -6.9407 -6.9407 -6.8919 -6.8919 -6.6956 -6.6956 -5.3199 -5.3199 -5.2811 -5.2811 3.0116 3.0116 3.2533 3.2533 3.4682 3.4682 3.8257 3.8257 k = 0.1842 0.1842 0.3873 ( 2666 PWs) bands (ev): -23.9764 -23.9764 -23.9763 -23.9763 -8.2736 -8.2736 -8.1546 -8.1546 -7.3030 -7.3030 -6.9511 -6.9511 -6.8804 -6.8804 -6.6949 -6.6949 -5.3325 -5.3325 -5.2951 -5.2951 2.9939 2.9939 3.2132 3.2132 3.4852 3.4852 3.8158 3.8158 k = 0.1754 0.1754 0.3873 ( 2670 PWs) bands (ev): -23.9771 -23.9771 -23.9771 -23.9771 -8.2580 -8.2580 -8.1421 -8.1421 -7.2980 -7.2980 -6.9624 -6.9624 -6.8690 -6.8690 -6.6947 -6.6947 -5.3446 -5.3446 -5.3087 -5.3087 2.9762 2.9762 3.1741 3.1741 3.5025 3.5025 3.8068 3.8068 k = 0.1667 0.1667 0.3873 ( 2674 PWs) bands (ev): -23.9778 -23.9778 -23.9778 -23.9778 -8.2420 -8.2420 -8.1298 -8.1298 -7.2927 -7.2927 -6.9746 -6.9746 -6.8580 -6.8580 -6.6951 -6.6951 -5.3562 -5.3562 -5.3221 -5.3221 2.9585 2.9585 3.1364 3.1364 3.5200 3.5200 3.7988 3.7988 k = 0.1579 0.1579 0.3873 ( 2666 PWs) bands (ev): -23.9785 -23.9785 -23.9785 -23.9785 -8.2257 -8.2257 -8.1179 -8.1179 -7.2869 -7.2869 -6.9874 -6.9874 -6.8472 -6.8472 -6.6960 -6.6960 -5.3670 -5.3670 -5.3350 -5.3350 2.9410 2.9410 3.1001 3.1001 3.5376 3.5376 3.7917 3.7917 k = 0.1491 0.1491 0.3873 ( 2662 PWs) bands (ev): -23.9791 -23.9791 -23.9791 -23.9791 -8.2090 -8.2090 -8.1064 -8.1064 -7.2808 -7.2808 -7.0010 -7.0010 -6.8368 -6.8368 -6.6973 -6.6973 -5.3774 -5.3774 -5.3475 -5.3475 2.9238 2.9238 3.0652 3.0652 3.5553 3.5553 3.7852 3.7852 k = 0.1404 0.1404 0.3873 ( 2662 PWs) bands (ev): -23.9798 -23.9798 -23.9797 -23.9797 -8.1922 -8.1922 -8.0953 -8.0953 -7.2744 -7.2744 -7.0152 -7.0152 -6.8268 -6.8268 -6.6992 -6.6992 -5.3872 -5.3872 -5.3594 -5.3594 2.9070 2.9070 3.0317 3.0317 3.5729 3.5729 3.7796 3.7796 k = 0.1316 0.1316 0.3873 ( 2662 PWs) bands (ev): -23.9804 -23.9804 -23.9803 -23.9803 -8.1752 -8.1752 -8.0846 -8.0846 -7.2678 -7.2678 -7.0298 -7.0298 -6.8171 -6.8171 -6.7015 -6.7015 -5.3963 -5.3963 -5.3710 -5.3710 2.8906 2.8906 2.9999 2.9999 3.5902 3.5902 3.7745 3.7745 k = 0.1228 0.1228 0.3873 ( 2658 PWs) bands (ev): -23.9809 -23.9809 -23.9809 -23.9809 -8.1582 -8.1582 -8.0745 -8.0745 -7.2611 -7.2611 -7.0449 -7.0449 -6.8080 -6.8080 -6.7042 -6.7042 -5.4048 -5.4048 -5.3819 -5.3819 2.8749 2.8749 2.9699 2.9699 3.6072 3.6072 3.7700 3.7700 k = 0.1140 0.1140 0.3873 ( 2654 PWs) bands (ev): -23.9815 -23.9815 -23.9814 -23.9814 -8.1413 -8.1413 -8.0648 -8.0648 -7.2543 -7.2543 -7.0601 -7.0601 -6.7993 -6.7993 -6.7072 -6.7072 -5.4127 -5.4127 -5.3923 -5.3923 2.8598 2.8598 2.9415 2.9415 3.6238 3.6238 3.7661 3.7661 k = 0.1053 0.1053 0.3873 ( 2654 PWs) bands (ev): -23.9820 -23.9820 -23.9820 -23.9820 -8.1246 -8.1246 -8.0557 -8.0557 -7.2474 -7.2474 -7.0754 -7.0754 -6.7911 -6.7911 -6.7104 -6.7104 -5.4200 -5.4200 -5.4020 -5.4020 2.8455 2.8455 2.9150 2.9150 3.6397 3.6397 3.7626 3.7626 k = 0.0965 0.0965 0.3873 ( 2654 PWs) bands (ev): -23.9825 -23.9825 -23.9824 -23.9824 -8.1082 -8.1082 -8.0473 -8.0473 -7.2406 -7.2406 -7.0907 -7.0907 -6.7835 -6.7835 -6.7139 -6.7139 -5.4267 -5.4267 -5.4111 -5.4111 2.8321 2.8321 2.8904 2.8904 3.6550 3.6550 3.7595 3.7595 k = 0.0877 0.0877 0.3873 ( 2650 PWs) bands (ev): -23.9829 -23.9829 -23.9829 -23.9829 -8.0923 -8.0923 -8.0394 -8.0394 -7.2340 -7.2340 -7.1057 -7.1057 -6.7764 -6.7764 -6.7174 -6.7174 -5.4327 -5.4327 -5.4195 -5.4195 2.8195 2.8195 2.8677 2.8677 3.6695 3.6695 3.7568 3.7568 k = 0.0789 0.0789 0.3873 ( 2656 PWs) bands (ev): -23.9833 -23.9833 -23.9833 -23.9833 -8.0771 -8.0771 -8.0322 -8.0322 -7.2276 -7.2276 -7.1203 -7.1203 -6.7700 -6.7700 -6.7210 -6.7210 -5.4382 -5.4382 -5.4272 -5.4272 2.8080 2.8080 2.8469 2.8469 3.6829 3.6829 3.7545 3.7545 k = 0.0702 0.0702 0.3873 ( 2652 PWs) bands (ev): -23.9837 -23.9837 -23.9836 -23.9836 -8.0627 -8.0627 -8.0257 -8.0257 -7.2215 -7.2215 -7.1341 -7.1341 -6.7641 -6.7641 -6.7246 -6.7246 -5.4430 -5.4430 -5.4341 -5.4341 2.7975 2.7975 2.8283 2.8283 3.6954 3.6954 3.7526 3.7526 k = 0.0614 0.0614 0.3873 ( 2656 PWs) bands (ev): -23.9840 -23.9840 -23.9840 -23.9840 -8.0494 -8.0494 -8.0199 -8.0199 -7.2159 -7.2159 -7.1470 -7.1470 -6.7589 -6.7589 -6.7280 -6.7280 -5.4472 -5.4472 -5.4403 -5.4403 2.7881 2.7881 2.8117 2.8117 3.7067 3.7067 3.7509 3.7509 k = 0.0526 0.0526 0.3873 ( 2660 PWs) bands (ev): -23.9843 -23.9843 -23.9843 -23.9843 -8.0372 -8.0372 -8.0148 -8.0148 -7.2108 -7.2108 -7.1589 -7.1589 -6.7544 -6.7544 -6.7312 -6.7312 -5.4509 -5.4509 -5.4457 -5.4457 2.7799 2.7799 2.7972 2.7972 3.7168 3.7168 3.7495 3.7495 k = 0.0439 0.0439 0.3873 ( 2656 PWs) bands (ev): -23.9845 -23.9845 -23.9845 -23.9845 -8.0265 -8.0265 -8.0105 -8.0105 -7.2063 -7.2063 -7.1694 -7.1694 -6.7505 -6.7505 -6.7341 -6.7341 -5.4539 -5.4539 -5.4503 -5.4503 2.7729 2.7729 2.7850 2.7850 3.7254 3.7254 3.7483 3.7483 k = 0.0351 0.0351 0.3873 ( 2656 PWs) bands (ev): -23.9847 -23.9847 -23.9847 -23.9847 -8.0175 -8.0175 -8.0069 -8.0069 -7.2024 -7.2024 -7.1783 -7.1783 -6.7473 -6.7473 -6.7366 -6.7366 -5.4564 -5.4564 -5.4541 -5.4541 2.7671 2.7671 2.7749 2.7749 3.7326 3.7326 3.7474 3.7474 k = 0.0263 0.0263 0.3873 ( 2656 PWs) bands (ev): -23.9849 -23.9849 -23.9848 -23.9848 -8.0102 -8.0102 -8.0041 -8.0041 -7.1994 -7.1994 -7.1855 -7.1855 -6.7448 -6.7448 -6.7386 -6.7386 -5.4583 -5.4583 -5.4570 -5.4570 2.7626 2.7626 2.7670 2.7670 3.7384 3.7384 3.7467 3.7467 k = 0.0175 0.0175 0.3873 ( 2658 PWs) bands (ev): -23.9850 -23.9850 -23.9850 -23.9850 -8.0049 -8.0049 -8.0021 -8.0021 -7.1971 -7.1971 -7.1909 -7.1909 -6.7430 -6.7430 -6.7401 -6.7401 -5.4597 -5.4597 -5.4591 -5.4591 2.7594 2.7594 2.7613 2.7613 3.7425 3.7425 3.7462 3.7462 k = 0.0088 0.0088 0.3873 ( 2662 PWs) bands (ev): -23.9851 -23.9851 -23.9850 -23.9850 -8.0016 -8.0016 -8.0009 -8.0009 -7.1958 -7.1958 -7.1941 -7.1941 -6.7418 -6.7418 -6.7410 -6.7410 -5.4606 -5.4606 -5.4605 -5.4605 2.7574 2.7574 2.7579 2.7579 3.7449 3.7449 3.7459 3.7459 k = 0.0000 0.0000 0.3873 ( 2652 PWs) bands (ev): -23.9851 -23.9851 -23.9851 -23.9851 -8.0005 -8.0005 -8.0005 -8.0005 -7.1952 -7.1952 -7.1952 -7.1952 -6.7413 -6.7413 -6.7413 -6.7413 -5.4609 -5.4609 -5.4609 -5.4609 2.7568 2.7568 2.7568 2.7568 3.7458 3.7458 3.7458 3.7458 k = 0.0000 0.5000-0.0000 ( 2672 PWs) bands (ev): -23.9710 -23.9710 -23.9710 -23.9710 -8.3552 -8.3552 -8.3552 -8.3552 -6.9602 -6.9602 -6.9601 -6.9601 -6.9308 -6.9308 -6.9308 -6.9308 -5.2166 -5.2166 -5.2166 -5.2166 3.5001 3.5001 3.5001 3.5001 3.5171 3.5171 3.5172 3.5172 k = 0.0000 0.5000 0.0125 ( 2670 PWs) bands (ev): -23.9710 -23.9710 -23.9710 -23.9710 -8.3554 -8.3554 -8.3553 -8.3553 -6.9643 -6.9643 -6.9595 -6.9595 -6.9311 -6.9311 -6.9263 -6.9263 -5.2168 -5.2168 -5.2168 -5.2168 3.4815 3.4815 3.4894 3.4894 3.5276 3.5276 3.5357 3.5357 k = 0.0000 0.5000 0.0250 ( 2670 PWs) bands (ev): -23.9710 -23.9710 -23.9710 -23.9710 -8.3559 -8.3559 -8.3558 -8.3558 -6.9701 -6.9701 -6.9627 -6.9627 -6.9269 -6.9269 -6.9196 -6.9196 -5.2173 -5.2173 -5.2173 -5.2173 3.4599 3.4599 3.4681 3.4681 3.5481 3.5481 3.5567 3.5567 k = 0.0000 0.5000 0.0375 ( 2670 PWs) bands (ev): -23.9710 -23.9710 -23.9710 -23.9710 -8.3567 -8.3567 -8.3565 -8.3565 -6.9764 -6.9764 -6.9679 -6.9679 -6.9202 -6.9202 -6.9118 -6.9118 -5.2182 -5.2182 -5.2182 -5.2182 3.4379 3.4379 3.4460 3.4460 3.5690 3.5690 3.5777 3.5777 k = 0.0000 0.5000 0.0500 ( 2670 PWs) bands (ev): -23.9710 -23.9710 -23.9710 -23.9710 -8.3578 -8.3578 -8.3576 -8.3576 -6.9828 -6.9828 -6.9737 -6.9737 -6.9122 -6.9122 -6.9033 -6.9033 -5.2195 -5.2195 -5.2194 -5.2194 3.4158 3.4158 3.4239 3.4239 3.5895 3.5895 3.5983 3.5983 k = 0.0000 0.5000 0.0625 ( 2674 PWs) bands (ev): -23.9710 -23.9710 -23.9710 -23.9710 -8.3592 -8.3592 -8.3589 -8.3589 -6.9890 -6.9890 -6.9797 -6.9797 -6.9035 -6.9035 -6.8944 -6.8944 -5.2211 -5.2211 -5.2210 -5.2210 3.3937 3.3937 3.4017 3.4017 3.6096 3.6096 3.6185 3.6185 k = 0.0000 0.5000 0.0750 ( 2674 PWs) bands (ev): -23.9709 -23.9709 -23.9709 -23.9709 -8.3609 -8.3609 -8.3605 -8.3605 -6.9949 -6.9949 -6.9855 -6.9855 -6.8943 -6.8943 -6.8851 -6.8851 -5.2230 -5.2230 -5.2229 -5.2229 3.3717 3.3717 3.3796 3.3796 3.6293 3.6293 3.6383 3.6383 k = 0.0000 0.5000 0.0874 ( 2674 PWs) bands (ev): -23.9709 -23.9709 -23.9709 -23.9709 -8.3628 -8.3628 -8.3624 -8.3624 -7.0007 -7.0007 -6.9911 -6.9911 -6.8849 -6.8849 -6.8756 -6.8756 -5.2252 -5.2252 -5.2251 -5.2251 3.3498 3.3498 3.3576 3.3576 3.6485 3.6485 3.6575 3.6575 k = 0.0000 0.5000 0.0999 ( 2674 PWs) bands (ev): -23.9709 -23.9709 -23.9709 -23.9709 -8.3649 -8.3649 -8.3645 -8.3645 -7.0061 -7.0061 -6.9965 -6.9965 -6.8753 -6.8753 -6.8659 -6.8659 -5.2277 -5.2277 -5.2276 -5.2276 3.3282 3.3282 3.3359 3.3359 3.6671 3.6671 3.6762 3.6762 k = 0.0000 0.5000 0.1124 ( 2684 PWs) bands (ev): -23.9709 -23.9709 -23.9709 -23.9709 -8.3672 -8.3672 -8.3668 -8.3668 -7.0113 -7.0113 -7.0016 -7.0016 -6.8655 -6.8655 -6.8562 -6.8562 -5.2305 -5.2305 -5.2303 -5.2303 3.3069 3.3069 3.3146 3.3146 3.6851 3.6851 3.6943 3.6943 k = 0.0000 0.5000 0.1249 ( 2696 PWs) bands (ev): -23.9709 -23.9709 -23.9709 -23.9709 -8.3698 -8.3698 -8.3693 -8.3693 -7.0161 -7.0161 -7.0064 -7.0064 -6.8556 -6.8556 -6.8463 -6.8463 -5.2336 -5.2336 -5.2334 -5.2334 3.2859 3.2859 3.2934 3.2934 3.7023 3.7023 3.7116 3.7116 k = 0.0000 0.5000 0.1374 ( 2682 PWs) bands (ev): -23.9708 -23.9708 -23.9708 -23.9708 -8.3724 -8.3724 -8.3719 -8.3719 -7.0206 -7.0206 -7.0108 -7.0108 -6.8456 -6.8456 -6.8363 -6.8363 -5.2367 -5.2367 -5.2365 -5.2365 3.2655 3.2655 3.2729 3.2729 3.7191 3.7191 3.7285 3.7285 k = 0.0000 0.5000 0.1499 ( 2676 PWs) bands (ev): -23.9708 -23.9708 -23.9708 -23.9708 -8.3752 -8.3752 -8.3746 -8.3746 -7.0247 -7.0247 -7.0150 -7.0150 -6.8356 -6.8356 -6.8263 -6.8263 -5.2401 -5.2401 -5.2399 -5.2399 3.2456 3.2456 3.2529 3.2529 3.7351 3.7351 3.7445 3.7445 k = 0.0000 0.5000 0.1624 ( 2664 PWs) bands (ev): -23.9707 -23.9707 -23.9707 -23.9707 -8.3781 -8.3781 -8.3775 -8.3775 -7.0287 -7.0287 -7.0189 -7.0189 -6.8257 -6.8257 -6.8164 -6.8164 -5.2436 -5.2436 -5.2433 -5.2433 3.2263 3.2263 3.2335 3.2335 3.7505 3.7505 3.7600 3.7600 k = 0.0000 0.5000 0.1749 ( 2670 PWs) bands (ev): -23.9707 -23.9707 -23.9707 -23.9707 -8.3811 -8.3811 -8.3804 -8.3804 -7.0323 -7.0323 -7.0226 -7.0226 -6.8160 -6.8160 -6.8067 -6.8067 -5.2473 -5.2473 -5.2470 -5.2470 3.2075 3.2075 3.2147 3.2147 3.7649 3.7649 3.7745 3.7745 k = 0.0000 0.5000 0.1874 ( 2674 PWs) bands (ev): -23.9707 -23.9707 -23.9707 -23.9707 -8.3840 -8.3840 -8.3834 -8.3834 -7.0357 -7.0357 -7.0259 -7.0259 -6.8064 -6.8064 -6.7971 -6.7971 -5.2511 -5.2511 -5.2508 -5.2508 3.1894 3.1894 3.1965 3.1965 3.7787 3.7787 3.7883 3.7883 k = 0.0000 0.5000 0.1999 ( 2674 PWs) bands (ev): -23.9707 -23.9707 -23.9707 -23.9707 -8.3870 -8.3870 -8.3863 -8.3863 -7.0387 -7.0387 -7.0290 -7.0290 -6.7970 -6.7970 -6.7878 -6.7878 -5.2549 -5.2549 -5.2546 -5.2546 3.1721 3.1721 3.1792 3.1792 3.7917 3.7917 3.8013 3.8013 k = 0.0000 0.5000 0.2124 ( 2674 PWs) bands (ev): -23.9707 -23.9707 -23.9706 -23.9706 -8.3900 -8.3900 -8.3892 -8.3892 -7.0416 -7.0416 -7.0319 -7.0319 -6.7879 -6.7879 -6.7787 -6.7787 -5.2587 -5.2587 -5.2584 -5.2584 3.1557 3.1557 3.1627 3.1627 3.8039 3.8039 3.8136 3.8136 k = 0.0000 0.5000 0.2249 ( 2666 PWs) bands (ev): -23.9706 -23.9706 -23.9706 -23.9706 -8.3929 -8.3929 -8.3921 -8.3921 -7.0441 -7.0441 -7.0344 -7.0344 -6.7791 -6.7791 -6.7699 -6.7699 -5.2624 -5.2624 -5.2621 -5.2621 3.1402 3.1402 3.1471 3.1471 3.8153 3.8153 3.8250 3.8250 k = 0.0000 0.5000 0.2374 ( 2658 PWs) bands (ev): -23.9706 -23.9706 -23.9706 -23.9706 -8.3957 -8.3957 -8.3949 -8.3949 -7.0464 -7.0464 -7.0367 -7.0367 -6.7707 -6.7707 -6.7615 -6.7615 -5.2660 -5.2660 -5.2657 -5.2657 3.1256 3.1256 3.1324 3.1324 3.8259 3.8259 3.8357 3.8357 k = 0.0000 0.5000 0.2498 ( 2652 PWs) bands (ev): -23.9705 -23.9705 -23.9705 -23.9705 -8.3984 -8.3984 -8.3975 -8.3975 -7.0485 -7.0485 -7.0388 -7.0388 -6.7627 -6.7627 -6.7536 -6.7536 -5.2696 -5.2696 -5.2693 -5.2693 3.1119 3.1119 3.1187 3.1187 3.8357 3.8357 3.8455 3.8455 k = 0.0000 0.5000 0.2623 ( 2650 PWs) bands (ev): -23.9705 -23.9705 -23.9705 -23.9705 -8.4009 -8.4009 -8.4001 -8.4001 -7.0504 -7.0504 -7.0407 -7.0407 -6.7553 -6.7553 -6.7462 -6.7462 -5.2730 -5.2730 -5.2727 -5.2727 3.0993 3.0993 3.1060 3.1060 3.8445 3.8445 3.8544 3.8544 k = 0.0000 0.5000 0.2748 ( 2654 PWs) bands (ev): -23.9705 -23.9705 -23.9705 -23.9705 -8.4033 -8.4033 -8.4024 -8.4024 -7.0521 -7.0521 -7.0424 -7.0424 -6.7484 -6.7484 -6.7393 -6.7393 -5.2763 -5.2763 -5.2759 -5.2759 3.0877 3.0877 3.0944 3.0944 3.8526 3.8526 3.8624 3.8624 k = 0.0000 0.5000 0.2873 ( 2658 PWs) bands (ev): -23.9705 -23.9705 -23.9705 -23.9705 -8.4055 -8.4055 -8.4046 -8.4046 -7.0536 -7.0536 -7.0439 -7.0439 -6.7421 -6.7421 -6.7330 -6.7330 -5.2793 -5.2793 -5.2789 -5.2789 3.0772 3.0772 3.0838 3.0838 3.8598 3.8598 3.8697 3.8697 k = 0.0000 0.5000 0.2998 ( 2656 PWs) bands (ev): -23.9705 -23.9705 -23.9705 -23.9705 -8.4075 -8.4075 -8.4066 -8.4066 -7.0549 -7.0549 -7.0452 -7.0452 -6.7364 -6.7364 -6.7273 -6.7273 -5.2820 -5.2820 -5.2817 -5.2817 3.0679 3.0679 3.0745 3.0745 3.8662 3.8662 3.8761 3.8761 k = 0.0000 0.5000 0.3123 ( 2660 PWs) bands (ev): -23.9705 -23.9705 -23.9704 -23.9704 -8.4092 -8.4092 -8.4084 -8.4084 -7.0560 -7.0560 -7.0463 -7.0463 -6.7314 -6.7314 -6.7223 -6.7223 -5.2845 -5.2845 -5.2841 -5.2841 3.0597 3.0597 3.0663 3.0663 3.8717 3.8717 3.8816 3.8816 k = 0.0000 0.5000 0.3248 ( 2668 PWs) bands (ev): -23.9705 -23.9705 -23.9705 -23.9705 -8.4108 -8.4108 -8.4099 -8.4099 -7.0570 -7.0570 -7.0473 -7.0473 -6.7271 -6.7271 -6.7181 -6.7181 -5.2866 -5.2866 -5.2863 -5.2863 3.0528 3.0528 3.0593 3.0593 3.8764 3.8764 3.8863 3.8863 k = 0.0000 0.5000 0.3373 ( 2660 PWs) bands (ev): -23.9704 -23.9704 -23.9704 -23.9704 -8.4120 -8.4120 -8.4111 -8.4111 -7.0577 -7.0577 -7.0481 -7.0481 -6.7235 -6.7235 -6.7144 -6.7144 -5.2884 -5.2884 -5.2880 -5.2880 3.0471 3.0471 3.0536 3.0536 3.8803 3.8803 3.8902 3.8902 k = 0.0000 0.5000 0.3498 ( 2660 PWs) bands (ev): -23.9704 -23.9704 -23.9704 -23.9704 -8.4130 -8.4130 -8.4121 -8.4121 -7.0583 -7.0583 -7.0486 -7.0486 -6.7207 -6.7207 -6.7116 -6.7116 -5.2898 -5.2898 -5.2894 -5.2894 3.0426 3.0426 3.0491 3.0491 3.8833 3.8833 3.8932 3.8932 k = 0.0000 0.5000 0.3623 ( 2660 PWs) bands (ev): -23.9704 -23.9704 -23.9704 -23.9704 -8.4137 -8.4137 -8.4128 -8.4128 -7.0587 -7.0587 -7.0491 -7.0491 -6.7187 -6.7187 -6.7097 -6.7097 -5.2908 -5.2908 -5.2904 -5.2904 3.0395 3.0395 3.0459 3.0460 3.8854 3.8854 3.8954 3.8954 k = 0.0000 0.5000 0.3748 ( 2660 PWs) bands (ev): -23.9704 -23.9704 -23.9704 -23.9704 -8.4142 -8.4142 -8.4133 -8.4133 -7.0589 -7.0589 -7.0493 -7.0493 -6.7175 -6.7175 -6.7084 -6.7084 -5.2914 -5.2914 -5.2910 -5.2910 3.0375 3.0375 3.0440 3.0440 3.8867 3.8867 3.8967 3.8967 k = 0.0000 0.5000 0.3873 ( 2660 PWs) bands (ev): -23.9704 -23.9704 -23.9704 -23.9704 -8.4143 -8.4143 -8.4134 -8.4134 -7.0590 -7.0590 -7.0494 -7.0494 -6.7171 -6.7171 -6.7080 -6.7080 -5.2916 -5.2916 -5.2912 -5.2912 3.0369 3.0369 3.0434 3.0434 3.8871 3.8871 3.8971 3.8971 k = 0.5000 0.5000-0.0000 ( 2656 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.5551 -8.5551 -8.5551 -8.5551 -7.0893 -7.0893 -7.0893 -7.0893 -6.8993 -6.8993 -6.8993 -6.8993 -4.9869 -4.9869 -4.9869 -4.9869 3.2059 3.2059 3.2059 3.2059 4.4315 4.4315 4.4315 4.4315 k = 0.5000 0.5000 0.0125 ( 2664 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.5550 -8.5550 -8.5550 -8.5550 -7.0895 -7.0895 -7.0895 -7.0895 -6.8995 -6.8995 -6.8995 -6.8995 -4.9868 -4.9868 -4.9868 -4.9868 3.2059 3.2059 3.2059 3.2059 4.4315 4.4315 4.4315 4.4315 k = 0.5000 0.5000 0.0250 ( 2660 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.5545 -8.5545 -8.5545 -8.5545 -7.0902 -7.0902 -7.0902 -7.0902 -6.8999 -6.8999 -6.8999 -6.8999 -4.9864 -4.9864 -4.9864 -4.9864 3.2062 3.2062 3.2062 3.2062 4.4315 4.4315 4.4315 4.4315 k = 0.5000 0.5000 0.0375 ( 2660 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.5537 -8.5537 -8.5537 -8.5537 -7.0913 -7.0913 -7.0913 -7.0913 -6.9005 -6.9005 -6.9005 -6.9005 -4.9858 -4.9858 -4.9858 -4.9858 3.2068 3.2068 3.2068 3.2068 4.4315 4.4315 4.4315 4.4315 k = 0.5000 0.5000 0.0500 ( 2648 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.5526 -8.5526 -8.5526 -8.5526 -7.0929 -7.0929 -7.0929 -7.0929 -6.9014 -6.9014 -6.9014 -6.9014 -4.9849 -4.9849 -4.9849 -4.9849 3.2077 3.2077 3.2077 3.2077 4.4316 4.4316 4.4316 4.4316 k = 0.5000 0.5000 0.0625 ( 2656 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.5511 -8.5511 -8.5511 -8.5511 -7.0950 -7.0950 -7.0950 -7.0950 -6.9026 -6.9026 -6.9026 -6.9026 -4.9839 -4.9839 -4.9839 -4.9839 3.2086 3.2086 3.2086 3.2086 4.4316 4.4316 4.4317 4.4317 k = 0.5000 0.5000 0.0750 ( 2656 PWs) bands (ev): -23.9568 -23.9568 -23.9568 -23.9568 -8.5494 -8.5494 -8.5494 -8.5494 -7.0974 -7.0974 -7.0974 -7.0974 -6.9039 -6.9039 -6.9039 -6.9039 -4.9827 -4.9827 -4.9826 -4.9826 3.2098 3.2098 3.2098 3.2098 4.4317 4.4317 4.4317 4.4317 k = 0.5000 0.5000 0.0874 ( 2656 PWs) bands (ev): -23.9567 -23.9567 -23.9567 -23.9567 -8.5474 -8.5474 -8.5474 -8.5474 -7.1003 -7.1003 -7.1003 -7.1003 -6.9055 -6.9055 -6.9054 -6.9054 -4.9812 -4.9812 -4.9812 -4.9812 3.2111 3.2111 3.2111 3.2111 4.4317 4.4317 4.4317 4.4317 k = 0.5000 0.5000 0.0999 ( 2636 PWs) bands (ev): -23.9567 -23.9567 -23.9567 -23.9567 -8.5452 -8.5452 -8.5452 -8.5452 -7.1035 -7.1035 -7.1035 -7.1035 -6.9071 -6.9071 -6.9071 -6.9071 -4.9795 -4.9795 -4.9795 -4.9795 3.2128 3.2128 3.2128 3.2128 4.4320 4.4320 4.4320 4.4320 k = 0.5000 0.5000 0.1124 ( 2636 PWs) bands (ev): -23.9567 -23.9567 -23.9567 -23.9567 -8.5427 -8.5427 -8.5427 -8.5427 -7.1070 -7.1070 -7.1070 -7.1070 -6.9090 -6.9090 -6.9090 -6.9090 -4.9777 -4.9777 -4.9777 -4.9777 3.2145 3.2145 3.2145 3.2145 4.4320 4.4320 4.4320 4.4320 k = 0.5000 0.5000 0.1249 ( 2624 PWs) bands (ev): -23.9566 -23.9566 -23.9566 -23.9566 -8.5400 -8.5400 -8.5400 -8.5400 -7.1109 -7.1109 -7.1109 -7.1109 -6.9109 -6.9109 -6.9109 -6.9109 -4.9758 -4.9758 -4.9758 -4.9758 3.2165 3.2165 3.2165 3.2165 4.4321 4.4321 4.4322 4.4322 k = 0.5000 0.5000 0.1374 ( 2624 PWs) bands (ev): -23.9566 -23.9566 -23.9566 -23.9566 -8.5371 -8.5371 -8.5371 -8.5371 -7.1150 -7.1150 -7.1150 -7.1150 -6.9131 -6.9131 -6.9131 -6.9131 -4.9737 -4.9737 -4.9737 -4.9737 3.2184 3.2184 3.2184 3.2184 4.4322 4.4322 4.4322 4.4322 k = 0.5000 0.5000 0.1499 ( 2628 PWs) bands (ev): -23.9566 -23.9566 -23.9566 -23.9566 -8.5340 -8.5340 -8.5340 -8.5340 -7.1194 -7.1194 -7.1194 -7.1194 -6.9154 -6.9154 -6.9154 -6.9154 -4.9716 -4.9716 -4.9716 -4.9716 3.2204 3.2204 3.2204 3.2204 4.4323 4.4323 4.4323 4.4323 k = 0.5000 0.5000 0.1624 ( 2636 PWs) bands (ev): -23.9566 -23.9566 -23.9566 -23.9566 -8.5308 -8.5308 -8.5308 -8.5308 -7.1239 -7.1239 -7.1239 -7.1239 -6.9178 -6.9178 -6.9178 -6.9178 -4.9695 -4.9695 -4.9695 -4.9695 3.2225 3.2225 3.2225 3.2225 4.4323 4.4323 4.4323 4.4323 k = 0.5000 0.5000 0.1749 ( 2636 PWs) bands (ev): -23.9566 -23.9566 -23.9566 -23.9566 -8.5275 -8.5275 -8.5275 -8.5275 -7.1286 -7.1286 -7.1286 -7.1286 -6.9203 -6.9203 -6.9202 -6.9202 -4.9672 -4.9672 -4.9672 -4.9672 3.2247 3.2247 3.2247 3.2247 4.4324 4.4324 4.4324 4.4324 k = 0.5000 0.5000 0.1874 ( 2636 PWs) bands (ev): -23.9566 -23.9566 -23.9566 -23.9566 -8.5241 -8.5241 -8.5241 -8.5241 -7.1334 -7.1334 -7.1334 -7.1334 -6.9227 -6.9227 -6.9227 -6.9227 -4.9649 -4.9649 -4.9649 -4.9649 3.2269 3.2269 3.2269 3.2269 4.4325 4.4325 4.4325 4.4325 k = 0.5000 0.5000 0.1999 ( 2652 PWs) bands (ev): -23.9566 -23.9566 -23.9566 -23.9566 -8.5207 -8.5207 -8.5207 -8.5207 -7.1383 -7.1383 -7.1383 -7.1383 -6.9252 -6.9252 -6.9252 -6.9252 -4.9627 -4.9627 -4.9627 -4.9627 3.2291 3.2291 3.2291 3.2291 4.4324 4.4324 4.4324 4.4324 k = 0.5000 0.5000 0.2124 ( 2664 PWs) bands (ev): -23.9566 -23.9566 -23.9566 -23.9566 -8.5173 -8.5173 -8.5173 -8.5173 -7.1432 -7.1432 -7.1432 -7.1432 -6.9277 -6.9277 -6.9277 -6.9277 -4.9605 -4.9605 -4.9605 -4.9605 3.2312 3.2312 3.2312 3.2312 4.4325 4.4325 4.4325 4.4325 k = 0.5000 0.5000 0.2249 ( 2656 PWs) bands (ev): -23.9566 -23.9566 -23.9566 -23.9566 -8.5139 -8.5139 -8.5139 -8.5139 -7.1479 -7.1479 -7.1479 -7.1479 -6.9301 -6.9301 -6.9301 -6.9301 -4.9582 -4.9582 -4.9582 -4.9582 3.2334 3.2334 3.2334 3.2334 4.4325 4.4325 4.4326 4.4326 k = 0.5000 0.5000 0.2374 ( 2656 PWs) bands (ev): -23.9565 -23.9565 -23.9565 -23.9565 -8.5106 -8.5106 -8.5106 -8.5106 -7.1526 -7.1526 -7.1526 -7.1526 -6.9324 -6.9324 -6.9324 -6.9324 -4.9561 -4.9561 -4.9561 -4.9561 3.2355 3.2355 3.2355 3.2355 4.4326 4.4326 4.4326 4.4326 k = 0.5000 0.5000 0.2498 ( 2656 PWs) bands (ev): -23.9565 -23.9565 -23.9565 -23.9565 -8.5073 -8.5073 -8.5073 -8.5073 -7.1571 -7.1571 -7.1571 -7.1571 -6.9346 -6.9346 -6.9346 -6.9346 -4.9540 -4.9540 -4.9540 -4.9540 3.2376 3.2376 3.2376 3.2376 4.4327 4.4327 4.4327 4.4327 k = 0.5000 0.5000 0.2623 ( 2656 PWs) bands (ev): -23.9565 -23.9565 -23.9565 -23.9565 -8.5042 -8.5042 -8.5042 -8.5042 -7.1614 -7.1614 -7.1614 -7.1614 -6.9368 -6.9368 -6.9368 -6.9368 -4.9520 -4.9520 -4.9520 -4.9520 3.2395 3.2395 3.2395 3.2395 4.4328 4.4328 4.4328 4.4328 k = 0.5000 0.5000 0.2748 ( 2656 PWs) bands (ev): -23.9565 -23.9565 -23.9565 -23.9565 -8.5013 -8.5013 -8.5013 -8.5013 -7.1654 -7.1654 -7.1654 -7.1654 -6.9387 -6.9387 -6.9387 -6.9387 -4.9502 -4.9502 -4.9501 -4.9501 3.2412 3.2412 3.2412 3.2412 4.4328 4.4328 4.4329 4.4329 k = 0.5000 0.5000 0.2873 ( 2656 PWs) bands (ev): -23.9565 -23.9565 -23.9565 -23.9565 -8.4986 -8.4986 -8.4986 -8.4986 -7.1692 -7.1692 -7.1692 -7.1692 -6.9406 -6.9406 -6.9406 -6.9406 -4.9484 -4.9484 -4.9484 -4.9484 3.2429 3.2429 3.2429 3.2429 4.4329 4.4329 4.4329 4.4329 k = 0.5000 0.5000 0.2998 ( 2656 PWs) bands (ev): -23.9565 -23.9565 -23.9565 -23.9565 -8.4961 -8.4961 -8.4961 -8.4961 -7.1727 -7.1727 -7.1726 -7.1726 -6.9422 -6.9422 -6.9422 -6.9422 -4.9469 -4.9469 -4.9469 -4.9469 3.2445 3.2445 3.2445 3.2445 4.4330 4.4330 4.4330 4.4330 k = 0.5000 0.5000 0.3123 ( 2664 PWs) bands (ev): -23.9565 -23.9565 -23.9565 -23.9565 -8.4939 -8.4939 -8.4939 -8.4939 -7.1757 -7.1757 -7.1757 -7.1757 -6.9437 -6.9437 -6.9437 -6.9437 -4.9455 -4.9455 -4.9455 -4.9455 3.2458 3.2458 3.2458 3.2458 4.4329 4.4329 4.4329 4.4329 k = 0.5000 0.5000 0.3248 ( 2664 PWs) bands (ev): -23.9564 -23.9564 -23.9564 -23.9564 -8.4920 -8.4920 -8.4920 -8.4920 -7.1784 -7.1784 -7.1784 -7.1784 -6.9450 -6.9450 -6.9450 -6.9450 -4.9444 -4.9444 -4.9443 -4.9443 3.2470 3.2470 3.2470 3.2470 4.4330 4.4330 4.4330 4.4330 k = 0.5000 0.5000 0.3373 ( 2664 PWs) bands (ev): -23.9564 -23.9564 -23.9564 -23.9564 -8.4904 -8.4904 -8.4904 -8.4904 -7.1806 -7.1806 -7.1806 -7.1806 -6.9460 -6.9460 -6.9460 -6.9460 -4.9434 -4.9434 -4.9434 -4.9434 3.2480 3.2480 3.2480 3.2480 4.4330 4.4330 4.4330 4.4330 k = 0.5000 0.5000 0.3498 ( 2656 PWs) bands (ev): -23.9564 -23.9564 -23.9564 -23.9564 -8.4891 -8.4891 -8.4891 -8.4891 -7.1822 -7.1822 -7.1822 -7.1822 -6.9468 -6.9468 -6.9468 -6.9468 -4.9426 -4.9426 -4.9426 -4.9426 3.2487 3.2487 3.2487 3.2487 4.4330 4.4330 4.4330 4.4330 k = 0.5000 0.5000 0.3623 ( 2664 PWs) bands (ev): -23.9564 -23.9564 -23.9564 -23.9564 -8.4882 -8.4882 -8.4882 -8.4882 -7.1835 -7.1835 -7.1835 -7.1835 -6.9475 -6.9475 -6.9475 -6.9475 -4.9420 -4.9420 -4.9420 -4.9420 3.2492 3.2492 3.2492 3.2492 4.4330 4.4330 4.4330 4.4330 k = 0.5000 0.5000 0.3748 ( 2664 PWs) bands (ev): -23.9564 -23.9564 -23.9564 -23.9564 -8.4877 -8.4877 -8.4877 -8.4877 -7.1843 -7.1843 -7.1843 -7.1843 -6.9478 -6.9478 -6.9478 -6.9478 -4.9418 -4.9418 -4.9417 -4.9417 3.2496 3.2496 3.2496 3.2496 4.4330 4.4330 4.4330 4.4330 k = 0.5000 0.5000 0.3873 ( 2664 PWs) bands (ev): -23.9564 -23.9564 -23.9564 -23.9564 -8.4875 -8.4875 -8.4875 -8.4875 -7.1846 -7.1846 -7.1846 -7.1846 -6.9479 -6.9479 -6.9479 -6.9479 -4.9416 -4.9416 -4.9416 -4.9416 3.2497 3.2497 3.2497 3.2497 4.4330 4.4330 4.4330 4.4330 Writing output data file N2.save init_run : 0.15s CPU 0.26s WALL ( 1 calls) electrons : 31.10s CPU 32.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 31.10s CPU 32.05s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 376 calls) cegterg : 27.15s CPU 27.58s WALL ( 376 calls) Called by sum_band: Called by *egterg: h_psi : 16.58s CPU 17.86s WALL ( 3320 calls) s_psi : 0.37s CPU 0.40s WALL ( 3320 calls) g_psi : 0.05s CPU 0.06s WALL ( 2568 calls) cdiaghg : 10.65s CPU 9.87s WALL ( 2944 calls) cegterg:over : 1.02s CPU 1.07s WALL ( 2568 calls) cegterg:upda : 0.68s CPU 0.73s WALL ( 2568 calls) cegterg:last : 0.32s CPU 0.39s WALL ( 752 calls) cdiaghg:chol : 0.47s CPU 0.50s WALL ( 2944 calls) cdiaghg:inve : 0.21s CPU 0.23s WALL ( 2944 calls) cdiaghg:para : 0.57s CPU 0.58s WALL ( 5888 calls) Called by h_psi: h_psi:vloc : 15.44s CPU 16.71s WALL ( 3320 calls) h_psi:vnl : 1.13s CPU 1.13s WALL ( 3320 calls) add_vuspsi : 0.51s CPU 0.49s WALL ( 3320 calls) General routines calbec : 0.60s CPU 0.63s WALL ( 3320 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.27s CPU 15.47s WALL ( 323096 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.11s WALL ( 752 calls) Parallel routines fft_scatter : 7.37s CPU 7.79s WALL ( 323119 calls) PWSCF : 39.19s CPU 53.00s WALL This run was terminated on: 20:56:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=