Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 0: 4 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: ./HgNCl3.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 25 7 3741 1088 173 Max 58 26 8 3754 1110 180 Sum 2077 925 277 134925 39573 6375 bravais-lattice index = 14 lattice parameter (alat) = 7.9180 a.u. unit-cell volume = 940.6868 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.917952 celldm(2)= 1.000000 celldm(3)= 1.894988 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 1.894988 ) 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 0.527708 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 329 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0000000 0.0131579 -0.0000000), wk = 0.0030395 k( 3) = ( 0.0000000 0.0263158 -0.0000000), wk = 0.0030395 k( 4) = ( 0.0000000 0.0394737 -0.0000000), wk = 0.0030395 k( 5) = ( 0.0000000 0.0526316 -0.0000000), wk = 0.0030395 k( 6) = ( 0.0000000 0.0657895 -0.0000000), wk = 0.0030395 k( 7) = ( 0.0000000 0.0789474 -0.0000000), wk = 0.0030395 k( 8) = ( 0.0000000 0.0921053 -0.0000000), wk = 0.0030395 k( 9) = ( 0.0000000 0.1052632 -0.0000000), wk = 0.0030395 k( 10) = ( 0.0000000 0.1184210 -0.0000000), wk = 0.0030395 k( 11) = ( 0.0000000 0.1315790 -0.0000000), wk = 0.0030395 k( 12) = ( 0.0000000 0.1447368 -0.0000000), wk = 0.0030395 k( 13) = ( 0.0000000 0.1578947 -0.0000000), wk = 0.0030395 k( 14) = ( 0.0000000 0.1710526 -0.0000000), wk = 0.0030395 k( 15) = ( 0.0000000 0.1842105 -0.0000000), wk = 0.0030395 k( 16) = ( 0.0000000 0.1973684 -0.0000000), wk = 0.0030395 k( 17) = ( 0.0000000 0.2105263 -0.0000000), wk = 0.0030395 k( 18) = ( 0.0000000 0.2236842 -0.0000000), wk = 0.0030395 k( 19) = ( 0.0000000 0.2368421 -0.0000000), wk = 0.0030395 k( 20) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0030395 k( 21) = ( 0.0000000 0.2631579 -0.0000000), wk = 0.0030395 k( 22) = ( 0.0000000 0.2763158 -0.0000000), wk = 0.0030395 k( 23) = ( 0.0000000 0.2894737 -0.0000000), wk = 0.0030395 k( 24) = ( 0.0000000 0.3026316 -0.0000000), wk = 0.0030395 k( 25) = ( 0.0000000 0.3157895 -0.0000000), wk = 0.0030395 k( 26) = ( 0.0000000 0.3289474 -0.0000000), wk = 0.0030395 k( 27) = ( 0.0000000 0.3421053 -0.0000000), wk = 0.0030395 k( 28) = ( 0.0000000 0.3552632 -0.0000000), wk = 0.0030395 k( 29) = ( 0.0000000 0.3684211 -0.0000000), wk = 0.0030395 k( 30) = ( 0.0000000 0.3815789 -0.0000000), wk = 0.0030395 k( 31) = ( 0.0000000 0.3947368 -0.0000000), wk = 0.0030395 k( 32) = ( 0.0000000 0.4078947 -0.0000000), wk = 0.0030395 k( 33) = ( 0.0000000 0.4210526 -0.0000000), wk = 0.0030395 k( 34) = ( 0.0000000 0.4342105 -0.0000000), wk = 0.0030395 k( 35) = ( 0.0000000 0.4473684 -0.0000000), wk = 0.0030395 k( 36) = ( 0.0000000 0.4605263 -0.0000000), wk = 0.0030395 k( 37) = ( 0.0000000 0.4736842 -0.0000000), wk = 0.0030395 k( 38) = ( 0.0000000 0.4868421 -0.0000000), wk = 0.0030395 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 41) = ( 0.0131579 0.5000000 -0.0000000), wk = 0.0030395 k( 42) = ( 0.0263158 0.5000000 -0.0000000), wk = 0.0030395 k( 43) = ( 0.0394737 0.5000000 -0.0000000), wk = 0.0030395 k( 44) = ( 0.0526316 0.5000000 -0.0000000), wk = 0.0030395 k( 45) = ( 0.0657895 0.5000000 -0.0000000), wk = 0.0030395 k( 46) = ( 0.0789474 0.5000000 -0.0000000), wk = 0.0030395 k( 47) = ( 0.0921053 0.5000000 -0.0000000), wk = 0.0030395 k( 48) = ( 0.1052632 0.5000000 -0.0000000), wk = 0.0030395 k( 49) = ( 0.1184210 0.5000000 -0.0000000), wk = 0.0030395 k( 50) = ( 0.1315790 0.5000000 -0.0000000), wk = 0.0030395 k( 51) = ( 0.1447368 0.5000000 -0.0000000), wk = 0.0030395 k( 52) = ( 0.1578947 0.5000000 -0.0000000), wk = 0.0030395 k( 53) = ( 0.1710526 0.5000000 -0.0000000), wk = 0.0030395 k( 54) = ( 0.1842105 0.5000000 -0.0000000), wk = 0.0030395 k( 55) = ( 0.1973684 0.5000000 -0.0000000), wk = 0.0030395 k( 56) = ( 0.2105263 0.5000000 -0.0000000), wk = 0.0030395 k( 57) = ( 0.2236842 0.5000000 -0.0000000), wk = 0.0030395 k( 58) = ( 0.2368421 0.5000000 -0.0000000), wk = 0.0030395 k( 59) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0030395 k( 60) = ( 0.2631579 0.5000000 -0.0000000), wk = 0.0030395 k( 61) = ( 0.2763158 0.5000000 -0.0000000), wk = 0.0030395 k( 62) = ( 0.2894737 0.5000000 -0.0000000), wk = 0.0030395 k( 63) = ( 0.3026316 0.5000000 -0.0000000), wk = 0.0030395 k( 64) = ( 0.3157895 0.5000000 -0.0000000), wk = 0.0030395 k( 65) = ( 0.3289474 0.5000000 -0.0000000), wk = 0.0030395 k( 66) = ( 0.3421053 0.5000000 -0.0000000), wk = 0.0030395 k( 67) = ( 0.3552632 0.5000000 -0.0000000), wk = 0.0030395 k( 68) = ( 0.3684211 0.5000000 -0.0000000), wk = 0.0030395 k( 69) = ( 0.3815789 0.5000000 -0.0000000), wk = 0.0030395 k( 70) = ( 0.3947368 0.5000000 -0.0000000), wk = 0.0030395 k( 71) = ( 0.4078947 0.5000000 -0.0000000), wk = 0.0030395 k( 72) = ( 0.4210526 0.5000000 -0.0000000), wk = 0.0030395 k( 73) = ( 0.4342105 0.5000000 -0.0000000), wk = 0.0030395 k( 74) = ( 0.4473684 0.5000000 -0.0000000), wk = 0.0030395 k( 75) = ( 0.4605263 0.5000000 -0.0000000), wk = 0.0030395 k( 76) = ( 0.4736842 0.5000000 -0.0000000), wk = 0.0030395 k( 77) = ( 0.4868421 0.5000000 -0.0000000), wk = 0.0030395 k( 78) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030395 k( 79) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030395 k( 80) = ( 0.4907407 0.4907407 -0.0000000), wk = 0.0030395 k( 81) = ( 0.4814815 0.4814815 -0.0000000), wk = 0.0030395 k( 82) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0030395 k( 83) = ( 0.4629630 0.4629630 -0.0000000), wk = 0.0030395 k( 84) = ( 0.4537037 0.4537037 -0.0000000), wk = 0.0030395 k( 85) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0030395 k( 86) = ( 0.4351852 0.4351852 -0.0000000), wk = 0.0030395 k( 87) = ( 0.4259259 0.4259259 -0.0000000), wk = 0.0030395 k( 88) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0030395 k( 89) = ( 0.4074074 0.4074074 -0.0000000), wk = 0.0030395 k( 90) = ( 0.3981481 0.3981481 -0.0000000), wk = 0.0030395 k( 91) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0030395 k( 92) = ( 0.3796296 0.3796296 -0.0000000), wk = 0.0030395 k( 93) = ( 0.3703704 0.3703704 -0.0000000), wk = 0.0030395 k( 94) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0030395 k( 95) = ( 0.3518519 0.3518518 -0.0000000), wk = 0.0030395 k( 96) = ( 0.3425926 0.3425926 -0.0000000), wk = 0.0030395 k( 97) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030395 k( 98) = ( 0.3240741 0.3240741 -0.0000000), wk = 0.0030395 k( 99) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0030395 k( 100) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0030395 k( 101) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0030395 k( 102) = ( 0.2870370 0.2870370 -0.0000000), wk = 0.0030395 k( 103) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0030395 k( 104) = ( 0.2685185 0.2685185 -0.0000000), wk = 0.0030395 k( 105) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0030395 k( 106) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0030395 k( 107) = ( 0.2407407 0.2407407 -0.0000000), wk = 0.0030395 k( 108) = ( 0.2314815 0.2314815 -0.0000000), wk = 0.0030395 k( 109) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0030395 k( 110) = ( 0.2129630 0.2129630 -0.0000000), wk = 0.0030395 k( 111) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0030395 k( 112) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0030395 k( 113) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0030395 k( 114) = ( 0.1759259 0.1759259 -0.0000000), wk = 0.0030395 k( 115) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0030395 k( 116) = ( 0.1574074 0.1574074 -0.0000000), wk = 0.0030395 k( 117) = ( 0.1481482 0.1481481 -0.0000000), wk = 0.0030395 k( 118) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0030395 k( 119) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0030395 k( 120) = ( 0.1203704 0.1203704 -0.0000000), wk = 0.0030395 k( 121) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0030395 k( 122) = ( 0.1018518 0.1018518 -0.0000000), wk = 0.0030395 k( 123) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0030395 k( 124) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0030395 k( 125) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0030395 k( 126) = ( 0.0648148 0.0648148 -0.0000000), wk = 0.0030395 k( 127) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0030395 k( 128) = ( 0.0462963 0.0462963 -0.0000000), wk = 0.0030395 k( 129) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0030395 k( 130) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0030395 k( 131) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0030395 k( 132) = ( 0.0092593 0.0092593 -0.0000000), wk = 0.0030395 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 135) = ( 0.0000000 0.0000000 0.0131927), wk = 0.0030395 k( 136) = ( 0.0000000 0.0000000 0.0263854), wk = 0.0030395 k( 137) = ( 0.0000000 0.0000000 0.0395781), wk = 0.0030395 k( 138) = ( 0.0000000 0.0000000 0.0527708), wk = 0.0030395 k( 139) = ( 0.0000000 0.0000000 0.0659635), wk = 0.0030395 k( 140) = ( 0.0000000 0.0000000 0.0791562), wk = 0.0030395 k( 141) = ( 0.0000000 0.0000000 0.0923489), wk = 0.0030395 k( 142) = ( 0.0000000 0.0000000 0.1055416), wk = 0.0030395 k( 143) = ( 0.0000000 0.0000000 0.1187343), wk = 0.0030395 k( 144) = ( 0.0000000 0.0000000 0.1319270), wk = 0.0030395 k( 145) = ( 0.0000000 0.0000000 0.1451196), wk = 0.0030395 k( 146) = ( 0.0000000 0.0000000 0.1583123), wk = 0.0030395 k( 147) = ( 0.0000000 0.0000000 0.1715050), wk = 0.0030395 k( 148) = ( 0.0000000 0.0000000 0.1846977), wk = 0.0030395 k( 149) = ( 0.0000000 0.0000000 0.1978904), wk = 0.0030395 k( 150) = ( 0.0000000 0.0000000 0.2110831), wk = 0.0030395 k( 151) = ( 0.0000000 0.0000000 0.2242758), wk = 0.0030395 k( 152) = ( 0.0000000 0.0000000 0.2374685), wk = 0.0030395 k( 153) = ( 0.0000000 0.0000000 0.2506612), wk = 0.0030395 k( 154) = ( 0.0000000 0.0000000 0.2638539), wk = 0.0030395 k( 155) = ( 0.0000000 0.0000000 0.2638539), wk = 0.0030395 k( 156) = ( 0.0000000 0.0131579 0.2638539), wk = 0.0030395 k( 157) = ( 0.0000000 0.0263158 0.2638539), wk = 0.0030395 k( 158) = ( 0.0000000 0.0394737 0.2638539), wk = 0.0030395 k( 159) = ( 0.0000000 0.0526316 0.2638539), wk = 0.0030395 k( 160) = ( 0.0000000 0.0657895 0.2638539), wk = 0.0030395 k( 161) = ( 0.0000000 0.0789474 0.2638539), wk = 0.0030395 k( 162) = ( 0.0000000 0.0921053 0.2638539), wk = 0.0030395 k( 163) = ( 0.0000000 0.1052632 0.2638539), wk = 0.0030395 k( 164) = ( 0.0000000 0.1184210 0.2638539), wk = 0.0030395 k( 165) = ( 0.0000000 0.1315790 0.2638539), wk = 0.0030395 k( 166) = ( 0.0000000 0.1447368 0.2638539), wk = 0.0030395 k( 167) = ( 0.0000000 0.1578947 0.2638539), wk = 0.0030395 k( 168) = ( 0.0000000 0.1710526 0.2638539), wk = 0.0030395 k( 169) = ( 0.0000000 0.1842105 0.2638539), wk = 0.0030395 k( 170) = ( 0.0000000 0.1973684 0.2638539), wk = 0.0030395 k( 171) = ( 0.0000000 0.2105263 0.2638539), wk = 0.0030395 k( 172) = ( 0.0000000 0.2236842 0.2638539), wk = 0.0030395 k( 173) = ( 0.0000000 0.2368421 0.2638539), wk = 0.0030395 k( 174) = ( 0.0000000 0.2500000 0.2638539), wk = 0.0030395 k( 175) = ( 0.0000000 0.2631579 0.2638539), wk = 0.0030395 k( 176) = ( 0.0000000 0.2763158 0.2638539), wk = 0.0030395 k( 177) = ( 0.0000000 0.2894737 0.2638539), wk = 0.0030395 k( 178) = ( 0.0000000 0.3026316 0.2638539), wk = 0.0030395 k( 179) = ( 0.0000000 0.3157895 0.2638539), wk = 0.0030395 k( 180) = ( 0.0000000 0.3289474 0.2638539), wk = 0.0030395 k( 181) = ( 0.0000000 0.3421053 0.2638539), wk = 0.0030395 k( 182) = ( 0.0000000 0.3552632 0.2638539), wk = 0.0030395 k( 183) = ( 0.0000000 0.3684211 0.2638539), wk = 0.0030395 k( 184) = ( 0.0000000 0.3815789 0.2638539), wk = 0.0030395 k( 185) = ( 0.0000000 0.3947368 0.2638539), wk = 0.0030395 k( 186) = ( 0.0000000 0.4078947 0.2638539), wk = 0.0030395 k( 187) = ( 0.0000000 0.4210526 0.2638539), wk = 0.0030395 k( 188) = ( 0.0000000 0.4342105 0.2638539), wk = 0.0030395 k( 189) = ( 0.0000000 0.4473684 0.2638539), wk = 0.0030395 k( 190) = ( 0.0000000 0.4605263 0.2638539), wk = 0.0030395 k( 191) = ( 0.0000000 0.4736842 0.2638539), wk = 0.0030395 k( 192) = ( 0.0000000 0.4868421 0.2638539), wk = 0.0030395 k( 193) = ( 0.0000000 0.5000000 0.2638539), wk = 0.0030395 k( 194) = ( 0.0000000 0.5000000 0.2638539), wk = 0.0030395 k( 195) = ( 0.0131579 0.5000000 0.2638539), wk = 0.0030395 k( 196) = ( 0.0263158 0.5000000 0.2638539), wk = 0.0030395 k( 197) = ( 0.0394737 0.5000000 0.2638539), wk = 0.0030395 k( 198) = ( 0.0526316 0.5000000 0.2638539), wk = 0.0030395 k( 199) = ( 0.0657895 0.5000000 0.2638539), wk = 0.0030395 k( 200) = ( 0.0789474 0.5000000 0.2638539), wk = 0.0030395 k( 201) = ( 0.0921053 0.5000000 0.2638539), wk = 0.0030395 k( 202) = ( 0.1052632 0.5000000 0.2638539), wk = 0.0030395 k( 203) = ( 0.1184210 0.5000000 0.2638539), wk = 0.0030395 k( 204) = ( 0.1315790 0.5000000 0.2638539), wk = 0.0030395 k( 205) = ( 0.1447368 0.5000000 0.2638539), wk = 0.0030395 k( 206) = ( 0.1578947 0.5000000 0.2638539), wk = 0.0030395 k( 207) = ( 0.1710526 0.5000000 0.2638539), wk = 0.0030395 k( 208) = ( 0.1842105 0.5000000 0.2638539), wk = 0.0030395 k( 209) = ( 0.1973684 0.5000000 0.2638539), wk = 0.0030395 k( 210) = ( 0.2105263 0.5000000 0.2638539), wk = 0.0030395 k( 211) = ( 0.2236842 0.5000000 0.2638539), wk = 0.0030395 k( 212) = ( 0.2368421 0.5000000 0.2638539), wk = 0.0030395 k( 213) = ( 0.2500000 0.5000000 0.2638539), wk = 0.0030395 k( 214) = ( 0.2631579 0.5000000 0.2638539), wk = 0.0030395 k( 215) = ( 0.2763158 0.5000000 0.2638539), wk = 0.0030395 k( 216) = ( 0.2894737 0.5000000 0.2638539), wk = 0.0030395 k( 217) = ( 0.3026316 0.5000000 0.2638539), wk = 0.0030395 k( 218) = ( 0.3157895 0.5000000 0.2638539), wk = 0.0030395 k( 219) = ( 0.3289474 0.5000000 0.2638539), wk = 0.0030395 k( 220) = ( 0.3421053 0.5000000 0.2638539), wk = 0.0030395 k( 221) = ( 0.3552632 0.5000000 0.2638539), wk = 0.0030395 k( 222) = ( 0.3684211 0.5000000 0.2638539), wk = 0.0030395 k( 223) = ( 0.3815789 0.5000000 0.2638539), wk = 0.0030395 k( 224) = ( 0.3947368 0.5000000 0.2638539), wk = 0.0030395 k( 225) = ( 0.4078947 0.5000000 0.2638539), wk = 0.0030395 k( 226) = ( 0.4210526 0.5000000 0.2638539), wk = 0.0030395 k( 227) = ( 0.4342105 0.5000000 0.2638539), wk = 0.0030395 k( 228) = ( 0.4473684 0.5000000 0.2638539), wk = 0.0030395 k( 229) = ( 0.4605263 0.5000000 0.2638539), wk = 0.0030395 k( 230) = ( 0.4736842 0.5000000 0.2638539), wk = 0.0030395 k( 231) = ( 0.4868421 0.5000000 0.2638539), wk = 0.0030395 k( 232) = ( 0.5000000 0.5000000 0.2638539), wk = 0.0030395 k( 233) = ( 0.5000000 0.5000000 0.2638539), wk = 0.0030395 k( 234) = ( 0.4907407 0.4907407 0.2638539), wk = 0.0030395 k( 235) = ( 0.4814815 0.4814815 0.2638539), wk = 0.0030395 k( 236) = ( 0.4722222 0.4722222 0.2638539), wk = 0.0030395 k( 237) = ( 0.4629630 0.4629630 0.2638539), wk = 0.0030395 k( 238) = ( 0.4537037 0.4537037 0.2638539), wk = 0.0030395 k( 239) = ( 0.4444444 0.4444444 0.2638539), wk = 0.0030395 k( 240) = ( 0.4351852 0.4351852 0.2638539), wk = 0.0030395 k( 241) = ( 0.4259259 0.4259259 0.2638539), wk = 0.0030395 k( 242) = ( 0.4166667 0.4166667 0.2638539), wk = 0.0030395 k( 243) = ( 0.4074074 0.4074074 0.2638539), wk = 0.0030395 k( 244) = ( 0.3981481 0.3981481 0.2638539), wk = 0.0030395 k( 245) = ( 0.3888889 0.3888889 0.2638539), wk = 0.0030395 k( 246) = ( 0.3796296 0.3796296 0.2638539), wk = 0.0030395 k( 247) = ( 0.3703704 0.3703704 0.2638539), wk = 0.0030395 k( 248) = ( 0.3611111 0.3611111 0.2638539), wk = 0.0030395 k( 249) = ( 0.3518519 0.3518518 0.2638539), wk = 0.0030395 k( 250) = ( 0.3425926 0.3425926 0.2638539), wk = 0.0030395 k( 251) = ( 0.3333333 0.3333333 0.2638539), wk = 0.0030395 k( 252) = ( 0.3240741 0.3240741 0.2638539), wk = 0.0030395 k( 253) = ( 0.3148148 0.3148148 0.2638539), wk = 0.0030395 k( 254) = ( 0.3055556 0.3055556 0.2638539), wk = 0.0030395 k( 255) = ( 0.2962963 0.2962963 0.2638539), wk = 0.0030395 k( 256) = ( 0.2870370 0.2870370 0.2638539), wk = 0.0030395 k( 257) = ( 0.2777778 0.2777778 0.2638539), wk = 0.0030395 k( 258) = ( 0.2685185 0.2685185 0.2638539), wk = 0.0030395 k( 259) = ( 0.2592593 0.2592593 0.2638539), wk = 0.0030395 k( 260) = ( 0.2500000 0.2500000 0.2638539), wk = 0.0030395 k( 261) = ( 0.2407407 0.2407407 0.2638539), wk = 0.0030395 k( 262) = ( 0.2314815 0.2314815 0.2638539), wk = 0.0030395 k( 263) = ( 0.2222222 0.2222222 0.2638539), wk = 0.0030395 k( 264) = ( 0.2129630 0.2129630 0.2638539), wk = 0.0030395 k( 265) = ( 0.2037037 0.2037037 0.2638539), wk = 0.0030395 k( 266) = ( 0.1944444 0.1944444 0.2638539), wk = 0.0030395 k( 267) = ( 0.1851852 0.1851852 0.2638539), wk = 0.0030395 k( 268) = ( 0.1759259 0.1759259 0.2638539), wk = 0.0030395 k( 269) = ( 0.1666667 0.1666667 0.2638539), wk = 0.0030395 k( 270) = ( 0.1574074 0.1574074 0.2638539), wk = 0.0030395 k( 271) = ( 0.1481482 0.1481481 0.2638539), wk = 0.0030395 k( 272) = ( 0.1388889 0.1388889 0.2638539), wk = 0.0030395 k( 273) = ( 0.1296296 0.1296296 0.2638539), wk = 0.0030395 k( 274) = ( 0.1203704 0.1203704 0.2638539), wk = 0.0030395 k( 275) = ( 0.1111111 0.1111111 0.2638539), wk = 0.0030395 k( 276) = ( 0.1018518 0.1018518 0.2638539), wk = 0.0030395 k( 277) = ( 0.0925926 0.0925926 0.2638539), wk = 0.0030395 k( 278) = ( 0.0833333 0.0833333 0.2638539), wk = 0.0030395 k( 279) = ( 0.0740741 0.0740741 0.2638539), wk = 0.0030395 k( 280) = ( 0.0648148 0.0648148 0.2638539), wk = 0.0030395 k( 281) = ( 0.0555556 0.0555556 0.2638539), wk = 0.0030395 k( 282) = ( 0.0462963 0.0462963 0.2638539), wk = 0.0030395 k( 283) = ( 0.0370370 0.0370370 0.2638539), wk = 0.0030395 k( 284) = ( 0.0277778 0.0277778 0.2638539), wk = 0.0030395 k( 285) = ( 0.0185185 0.0185185 0.2638539), wk = 0.0030395 k( 286) = ( 0.0092593 0.0092593 0.2638539), wk = 0.0030395 k( 287) = ( 0.0000000 0.0000000 0.2638539), wk = 0.0030395 k( 288) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 289) = ( 0.0000000 0.5000000 0.0131927), wk = 0.0030395 k( 290) = ( 0.0000000 0.5000000 0.0263854), wk = 0.0030395 k( 291) = ( 0.0000000 0.5000000 0.0395781), wk = 0.0030395 k( 292) = ( 0.0000000 0.5000000 0.0527708), wk = 0.0030395 k( 293) = ( 0.0000000 0.5000000 0.0659635), wk = 0.0030395 k( 294) = ( 0.0000000 0.5000000 0.0791562), wk = 0.0030395 k( 295) = ( 0.0000000 0.5000000 0.0923489), wk = 0.0030395 k( 296) = ( 0.0000000 0.5000000 0.1055416), wk = 0.0030395 k( 297) = ( 0.0000000 0.5000000 0.1187343), wk = 0.0030395 k( 298) = ( 0.0000000 0.5000000 0.1319270), wk = 0.0030395 k( 299) = ( 0.0000000 0.5000000 0.1451196), wk = 0.0030395 k( 300) = ( 0.0000000 0.5000000 0.1583123), wk = 0.0030395 k( 301) = ( 0.0000000 0.5000000 0.1715050), wk = 0.0030395 k( 302) = ( 0.0000000 0.5000000 0.1846977), wk = 0.0030395 k( 303) = ( 0.0000000 0.5000000 0.1978904), wk = 0.0030395 k( 304) = ( 0.0000000 0.5000000 0.2110831), wk = 0.0030395 k( 305) = ( 0.0000000 0.5000000 0.2242758), wk = 0.0030395 k( 306) = ( 0.0000000 0.5000000 0.2374685), wk = 0.0030395 k( 307) = ( 0.0000000 0.5000000 0.2506612), wk = 0.0030395 k( 308) = ( 0.0000000 0.5000000 0.2638539), wk = 0.0030395 k( 309) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030395 k( 310) = ( 0.5000000 0.5000000 0.0131927), wk = 0.0030395 k( 311) = ( 0.5000000 0.5000000 0.0263854), wk = 0.0030395 k( 312) = ( 0.5000000 0.5000000 0.0395781), wk = 0.0030395 k( 313) = ( 0.5000000 0.5000000 0.0527708), wk = 0.0030395 k( 314) = ( 0.5000000 0.5000000 0.0659635), wk = 0.0030395 k( 315) = ( 0.5000000 0.5000000 0.0791562), wk = 0.0030395 k( 316) = ( 0.5000000 0.5000000 0.0923489), wk = 0.0030395 k( 317) = ( 0.5000000 0.5000000 0.1055416), wk = 0.0030395 k( 318) = ( 0.5000000 0.5000000 0.1187343), wk = 0.0030395 k( 319) = ( 0.5000000 0.5000000 0.1319270), wk = 0.0030395 k( 320) = ( 0.5000000 0.5000000 0.1451196), wk = 0.0030395 k( 321) = ( 0.5000000 0.5000000 0.1583123), wk = 0.0030395 k( 322) = ( 0.5000000 0.5000000 0.1715050), wk = 0.0030395 k( 323) = ( 0.5000000 0.5000000 0.1846977), wk = 0.0030395 k( 324) = ( 0.5000000 0.5000000 0.1978904), wk = 0.0030395 k( 325) = ( 0.5000000 0.5000000 0.2110831), wk = 0.0030395 k( 326) = ( 0.5000000 0.5000000 0.2242758), wk = 0.0030395 k( 327) = ( 0.5000000 0.5000000 0.2374685), wk = 0.0030395 k( 328) = ( 0.5000000 0.5000000 0.2506612), wk = 0.0030395 k( 329) = ( 0.5000000 0.5000000 0.2638539), wk = 0.0030395 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0000000 0.0131579 -0.0000000), wk = 0.0030395 k( 3) = ( 0.0000000 0.0263158 0.0000000), wk = 0.0030395 k( 4) = ( 0.0000000 0.0394737 -0.0000000), wk = 0.0030395 k( 5) = ( 0.0000000 0.0526316 0.0000000), wk = 0.0030395 k( 6) = ( 0.0000000 0.0657895 -0.0000000), wk = 0.0030395 k( 7) = ( 0.0000000 0.0789474 -0.0000000), wk = 0.0030395 k( 8) = ( 0.0000000 0.0921053 -0.0000000), wk = 0.0030395 k( 9) = ( 0.0000000 0.1052632 0.0000000), wk = 0.0030395 k( 10) = ( 0.0000000 0.1184210 -0.0000000), wk = 0.0030395 k( 11) = ( 0.0000000 0.1315790 0.0000000), wk = 0.0030395 k( 12) = ( 0.0000000 0.1447368 -0.0000000), wk = 0.0030395 k( 13) = ( 0.0000000 0.1578947 -0.0000000), wk = 0.0030395 k( 14) = ( 0.0000000 0.1710526 0.0000000), wk = 0.0030395 k( 15) = ( 0.0000000 0.1842105 -0.0000000), wk = 0.0030395 k( 16) = ( 0.0000000 0.1973684 -0.0000000), wk = 0.0030395 k( 17) = ( 0.0000000 0.2105263 0.0000000), wk = 0.0030395 k( 18) = ( 0.0000000 0.2236842 -0.0000000), wk = 0.0030395 k( 19) = ( 0.0000000 0.2368421 0.0000000), wk = 0.0030395 k( 20) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0030395 k( 21) = ( 0.0000000 0.2631579 -0.0000000), wk = 0.0030395 k( 22) = ( 0.0000000 0.2763158 -0.0000000), wk = 0.0030395 k( 23) = ( 0.0000000 0.2894737 -0.0000000), wk = 0.0030395 k( 24) = ( 0.0000000 0.3026316 0.0000000), wk = 0.0030395 k( 25) = ( 0.0000000 0.3157895 -0.0000000), wk = 0.0030395 k( 26) = ( 0.0000000 0.3289474 0.0000000), wk = 0.0030395 k( 27) = ( 0.0000000 0.3421053 0.0000000), wk = 0.0030395 k( 28) = ( 0.0000000 0.3552632 0.0000000), wk = 0.0030395 k( 29) = ( 0.0000000 0.3684211 -0.0000000), wk = 0.0030395 k( 30) = ( 0.0000000 0.3815789 -0.0000000), wk = 0.0030395 k( 31) = ( 0.0000000 0.3947368 -0.0000000), wk = 0.0030395 k( 32) = ( 0.0000000 0.4078947 0.0000000), wk = 0.0030395 k( 33) = ( 0.0000000 0.4210526 0.0000000), wk = 0.0030395 k( 34) = ( 0.0000000 0.4342105 -0.0000000), wk = 0.0030395 k( 35) = ( 0.0000000 0.4473684 -0.0000000), wk = 0.0030395 k( 36) = ( 0.0000000 0.4605263 0.0000000), wk = 0.0030395 k( 37) = ( 0.0000000 0.4736842 0.0000000), wk = 0.0030395 k( 38) = ( 0.0000000 0.4868421 0.0000000), wk = 0.0030395 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 41) = ( 0.0131579 0.5000000 -0.0000000), wk = 0.0030395 k( 42) = ( 0.0263158 0.5000000 0.0000000), wk = 0.0030395 k( 43) = ( 0.0394737 0.5000000 0.0000000), wk = 0.0030395 k( 44) = ( 0.0526316 0.5000000 -0.0000000), wk = 0.0030395 k( 45) = ( 0.0657895 0.5000000 -0.0000000), wk = 0.0030395 k( 46) = ( 0.0789474 0.5000000 0.0000000), wk = 0.0030395 k( 47) = ( 0.0921053 0.5000000 0.0000000), wk = 0.0030395 k( 48) = ( 0.1052632 0.5000000 0.0000000), wk = 0.0030395 k( 49) = ( 0.1184210 0.5000000 -0.0000000), wk = 0.0030395 k( 50) = ( 0.1315790 0.5000000 -0.0000000), wk = 0.0030395 k( 51) = ( 0.1447368 0.5000000 -0.0000000), wk = 0.0030395 k( 52) = ( 0.1578947 0.5000000 -0.0000000), wk = 0.0030395 k( 53) = ( 0.1710526 0.5000000 -0.0000000), wk = 0.0030395 k( 54) = ( 0.1842105 0.5000000 0.0000000), wk = 0.0030395 k( 55) = ( 0.1973684 0.5000000 0.0000000), wk = 0.0030395 k( 56) = ( 0.2105263 0.5000000 0.0000000), wk = 0.0030395 k( 57) = ( 0.2236842 0.5000000 0.0000000), wk = 0.0030395 k( 58) = ( 0.2368421 0.5000000 0.0000000), wk = 0.0030395 k( 59) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0030395 k( 60) = ( 0.2631579 0.5000000 0.0000000), wk = 0.0030395 k( 61) = ( 0.2763158 0.5000000 -0.0000000), wk = 0.0030395 k( 62) = ( 0.2894737 0.5000000 -0.0000000), wk = 0.0030395 k( 63) = ( 0.3026316 0.5000000 -0.0000000), wk = 0.0030395 k( 64) = ( 0.3157895 0.5000000 -0.0000000), wk = 0.0030395 k( 65) = ( 0.3289474 0.5000000 0.0000000), wk = 0.0030395 k( 66) = ( 0.3421053 0.5000000 0.0000000), wk = 0.0030395 k( 67) = ( 0.3552632 0.5000000 -0.0000000), wk = 0.0030395 k( 68) = ( 0.3684211 0.5000000 -0.0000000), wk = 0.0030395 k( 69) = ( 0.3815789 0.5000000 -0.0000000), wk = 0.0030395 k( 70) = ( 0.3947368 0.5000000 -0.0000000), wk = 0.0030395 k( 71) = ( 0.4078947 0.5000000 -0.0000000), wk = 0.0030395 k( 72) = ( 0.4210526 0.5000000 -0.0000000), wk = 0.0030395 k( 73) = ( 0.4342105 0.5000000 -0.0000000), wk = 0.0030395 k( 74) = ( 0.4473684 0.5000000 -0.0000000), wk = 0.0030395 k( 75) = ( 0.4605263 0.5000000 0.0000000), wk = 0.0030395 k( 76) = ( 0.4736842 0.5000000 0.0000000), wk = 0.0030395 k( 77) = ( 0.4868421 0.5000000 -0.0000000), wk = 0.0030395 k( 78) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030395 k( 79) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030395 k( 80) = ( 0.4907407 0.4907407 0.0000000), wk = 0.0030395 k( 81) = ( 0.4814815 0.4814815 0.0000000), wk = 0.0030395 k( 82) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0030395 k( 83) = ( 0.4629630 0.4629630 0.0000000), wk = 0.0030395 k( 84) = ( 0.4537037 0.4537037 -0.0000000), wk = 0.0030395 k( 85) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0030395 k( 86) = ( 0.4351852 0.4351852 -0.0000000), wk = 0.0030395 k( 87) = ( 0.4259259 0.4259259 -0.0000000), wk = 0.0030395 k( 88) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0030395 k( 89) = ( 0.4074074 0.4074074 -0.0000000), wk = 0.0030395 k( 90) = ( 0.3981481 0.3981481 -0.0000000), wk = 0.0030395 k( 91) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0030395 k( 92) = ( 0.3796296 0.3796296 -0.0000000), wk = 0.0030395 k( 93) = ( 0.3703704 0.3703704 0.0000000), wk = 0.0030395 k( 94) = ( 0.3611111 0.3611111 0.0000000), wk = 0.0030395 k( 95) = ( 0.3518519 0.3518519 -0.0000000), wk = 0.0030395 k( 96) = ( 0.3425926 0.3425926 0.0000000), wk = 0.0030395 k( 97) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030395 k( 98) = ( 0.3240741 0.3240741 -0.0000000), wk = 0.0030395 k( 99) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0030395 k( 100) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0030395 k( 101) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0030395 k( 102) = ( 0.2870370 0.2870370 -0.0000000), wk = 0.0030395 k( 103) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0030395 k( 104) = ( 0.2685185 0.2685185 0.0000000), wk = 0.0030395 k( 105) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0030395 k( 106) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0030395 k( 107) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0030395 k( 108) = ( 0.2314815 0.2314815 0.0000000), wk = 0.0030395 k( 109) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0030395 k( 110) = ( 0.2129630 0.2129630 -0.0000000), wk = 0.0030395 k( 111) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0030395 k( 112) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0030395 k( 113) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0030395 k( 114) = ( 0.1759259 0.1759259 -0.0000000), wk = 0.0030395 k( 115) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0030395 k( 116) = ( 0.1574074 0.1574074 -0.0000000), wk = 0.0030395 k( 117) = ( 0.1481482 0.1481482 -0.0000000), wk = 0.0030395 k( 118) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0030395 k( 119) = ( 0.1296296 0.1296296 0.0000000), wk = 0.0030395 k( 120) = ( 0.1203704 0.1203704 0.0000000), wk = 0.0030395 k( 121) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0030395 k( 122) = ( 0.1018518 0.1018518 -0.0000000), wk = 0.0030395 k( 123) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0030395 k( 124) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0030395 k( 125) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0030395 k( 126) = ( 0.0648148 0.0648148 0.0000000), wk = 0.0030395 k( 127) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0030395 k( 128) = ( 0.0462963 0.0462963 -0.0000000), wk = 0.0030395 k( 129) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0030395 k( 130) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0030395 k( 131) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0030395 k( 132) = ( 0.0092593 0.0092593 -0.0000000), wk = 0.0030395 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 135) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0030395 k( 136) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0030395 k( 137) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0030395 k( 138) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0030395 k( 139) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030395 k( 140) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0030395 k( 141) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0030395 k( 142) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0030395 k( 143) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0030395 k( 144) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030395 k( 145) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0030395 k( 146) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0030395 k( 147) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0030395 k( 148) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0030395 k( 149) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030395 k( 150) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0030395 k( 151) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0030395 k( 152) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0030395 k( 153) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0030395 k( 154) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 155) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 156) = ( 0.0000000 0.0131579 0.5000000), wk = 0.0030395 k( 157) = ( 0.0000000 0.0263158 0.5000000), wk = 0.0030395 k( 158) = ( 0.0000000 0.0394737 0.5000000), wk = 0.0030395 k( 159) = ( 0.0000000 0.0526316 0.5000000), wk = 0.0030395 k( 160) = ( 0.0000000 0.0657895 0.5000000), wk = 0.0030395 k( 161) = ( 0.0000000 0.0789474 0.5000000), wk = 0.0030395 k( 162) = ( 0.0000000 0.0921053 0.5000000), wk = 0.0030395 k( 163) = ( 0.0000000 0.1052632 0.5000000), wk = 0.0030395 k( 164) = ( 0.0000000 0.1184210 0.5000000), wk = 0.0030395 k( 165) = ( 0.0000000 0.1315790 0.5000000), wk = 0.0030395 k( 166) = ( 0.0000000 0.1447368 0.5000000), wk = 0.0030395 k( 167) = ( 0.0000000 0.1578947 0.5000000), wk = 0.0030395 k( 168) = ( 0.0000000 0.1710526 0.5000000), wk = 0.0030395 k( 169) = ( 0.0000000 0.1842105 0.5000000), wk = 0.0030395 k( 170) = ( 0.0000000 0.1973684 0.5000000), wk = 0.0030395 k( 171) = ( 0.0000000 0.2105263 0.5000000), wk = 0.0030395 k( 172) = ( 0.0000000 0.2236842 0.5000000), wk = 0.0030395 k( 173) = ( 0.0000000 0.2368421 0.5000000), wk = 0.0030395 k( 174) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0030395 k( 175) = ( 0.0000000 0.2631579 0.5000000), wk = 0.0030395 k( 176) = ( 0.0000000 0.2763158 0.5000000), wk = 0.0030395 k( 177) = ( 0.0000000 0.2894737 0.5000000), wk = 0.0030395 k( 178) = ( 0.0000000 0.3026316 0.5000000), wk = 0.0030395 k( 179) = ( 0.0000000 0.3157895 0.5000000), wk = 0.0030395 k( 180) = ( 0.0000000 0.3289474 0.5000000), wk = 0.0030395 k( 181) = ( 0.0000000 0.3421053 0.5000000), wk = 0.0030395 k( 182) = ( 0.0000000 0.3552632 0.5000000), wk = 0.0030395 k( 183) = ( 0.0000000 0.3684211 0.5000000), wk = 0.0030395 k( 184) = ( 0.0000000 0.3815789 0.5000000), wk = 0.0030395 k( 185) = ( 0.0000000 0.3947368 0.5000000), wk = 0.0030395 k( 186) = ( 0.0000000 0.4078947 0.5000000), wk = 0.0030395 k( 187) = ( 0.0000000 0.4210526 0.5000000), wk = 0.0030395 k( 188) = ( 0.0000000 0.4342105 0.5000000), wk = 0.0030395 k( 189) = ( 0.0000000 0.4473684 0.5000000), wk = 0.0030395 k( 190) = ( 0.0000000 0.4605263 0.5000000), wk = 0.0030395 k( 191) = ( 0.0000000 0.4736842 0.5000000), wk = 0.0030395 k( 192) = ( 0.0000000 0.4868421 0.5000000), wk = 0.0030395 k( 193) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030395 k( 194) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030395 k( 195) = ( 0.0131579 0.5000000 0.5000000), wk = 0.0030395 k( 196) = ( 0.0263158 0.5000000 0.5000000), wk = 0.0030395 k( 197) = ( 0.0394737 0.5000000 0.5000000), wk = 0.0030395 k( 198) = ( 0.0526316 0.5000000 0.5000000), wk = 0.0030395 k( 199) = ( 0.0657895 0.5000000 0.5000000), wk = 0.0030395 k( 200) = ( 0.0789474 0.5000000 0.5000000), wk = 0.0030395 k( 201) = ( 0.0921053 0.5000000 0.5000000), wk = 0.0030395 k( 202) = ( 0.1052632 0.5000000 0.5000000), wk = 0.0030395 k( 203) = ( 0.1184210 0.5000000 0.5000000), wk = 0.0030395 k( 204) = ( 0.1315790 0.5000000 0.5000000), wk = 0.0030395 k( 205) = ( 0.1447368 0.5000000 0.5000000), wk = 0.0030395 k( 206) = ( 0.1578947 0.5000000 0.5000000), wk = 0.0030395 k( 207) = ( 0.1710526 0.5000000 0.5000000), wk = 0.0030395 k( 208) = ( 0.1842105 0.5000000 0.5000000), wk = 0.0030395 k( 209) = ( 0.1973684 0.5000000 0.5000000), wk = 0.0030395 k( 210) = ( 0.2105263 0.5000000 0.5000000), wk = 0.0030395 k( 211) = ( 0.2236842 0.5000000 0.5000000), wk = 0.0030395 k( 212) = ( 0.2368421 0.5000000 0.5000000), wk = 0.0030395 k( 213) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0030395 k( 214) = ( 0.2631579 0.5000000 0.5000000), wk = 0.0030395 k( 215) = ( 0.2763158 0.5000000 0.5000000), wk = 0.0030395 k( 216) = ( 0.2894737 0.5000000 0.5000000), wk = 0.0030395 k( 217) = ( 0.3026316 0.5000000 0.5000000), wk = 0.0030395 k( 218) = ( 0.3157895 0.5000000 0.5000000), wk = 0.0030395 k( 219) = ( 0.3289474 0.5000000 0.5000000), wk = 0.0030395 k( 220) = ( 0.3421053 0.5000000 0.5000000), wk = 0.0030395 k( 221) = ( 0.3552632 0.5000000 0.5000000), wk = 0.0030395 k( 222) = ( 0.3684211 0.5000000 0.5000000), wk = 0.0030395 k( 223) = ( 0.3815789 0.5000000 0.5000000), wk = 0.0030395 k( 224) = ( 0.3947368 0.5000000 0.5000000), wk = 0.0030395 k( 225) = ( 0.4078947 0.5000000 0.5000000), wk = 0.0030395 k( 226) = ( 0.4210526 0.5000000 0.5000000), wk = 0.0030395 k( 227) = ( 0.4342105 0.5000000 0.5000000), wk = 0.0030395 k( 228) = ( 0.4473684 0.5000000 0.5000000), wk = 0.0030395 k( 229) = ( 0.4605263 0.5000000 0.5000000), wk = 0.0030395 k( 230) = ( 0.4736842 0.5000000 0.5000000), wk = 0.0030395 k( 231) = ( 0.4868421 0.5000000 0.5000000), wk = 0.0030395 k( 232) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 k( 233) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 k( 234) = ( 0.4907407 0.4907407 0.5000000), wk = 0.0030395 k( 235) = ( 0.4814815 0.4814815 0.5000000), wk = 0.0030395 k( 236) = ( 0.4722222 0.4722222 0.5000000), wk = 0.0030395 k( 237) = ( 0.4629630 0.4629630 0.5000000), wk = 0.0030395 k( 238) = ( 0.4537037 0.4537037 0.5000000), wk = 0.0030395 k( 239) = ( 0.4444444 0.4444444 0.5000000), wk = 0.0030395 k( 240) = ( 0.4351852 0.4351852 0.5000000), wk = 0.0030395 k( 241) = ( 0.4259259 0.4259259 0.5000000), wk = 0.0030395 k( 242) = ( 0.4166667 0.4166667 0.5000000), wk = 0.0030395 k( 243) = ( 0.4074074 0.4074074 0.5000000), wk = 0.0030395 k( 244) = ( 0.3981481 0.3981481 0.5000000), wk = 0.0030395 k( 245) = ( 0.3888889 0.3888889 0.5000000), wk = 0.0030395 k( 246) = ( 0.3796296 0.3796296 0.5000000), wk = 0.0030395 k( 247) = ( 0.3703704 0.3703704 0.5000000), wk = 0.0030395 k( 248) = ( 0.3611111 0.3611111 0.5000000), wk = 0.0030395 k( 249) = ( 0.3518519 0.3518519 0.5000000), wk = 0.0030395 k( 250) = ( 0.3425926 0.3425926 0.5000000), wk = 0.0030395 k( 251) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030395 k( 252) = ( 0.3240741 0.3240741 0.5000000), wk = 0.0030395 k( 253) = ( 0.3148148 0.3148148 0.5000000), wk = 0.0030395 k( 254) = ( 0.3055556 0.3055556 0.5000000), wk = 0.0030395 k( 255) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0030395 k( 256) = ( 0.2870370 0.2870370 0.5000000), wk = 0.0030395 k( 257) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0030395 k( 258) = ( 0.2685185 0.2685185 0.5000000), wk = 0.0030395 k( 259) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0030395 k( 260) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0030395 k( 261) = ( 0.2407407 0.2407407 0.5000000), wk = 0.0030395 k( 262) = ( 0.2314815 0.2314815 0.5000000), wk = 0.0030395 k( 263) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0030395 k( 264) = ( 0.2129630 0.2129630 0.5000000), wk = 0.0030395 k( 265) = ( 0.2037037 0.2037037 0.5000000), wk = 0.0030395 k( 266) = ( 0.1944444 0.1944444 0.5000000), wk = 0.0030395 k( 267) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0030395 k( 268) = ( 0.1759259 0.1759259 0.5000000), wk = 0.0030395 k( 269) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0030395 k( 270) = ( 0.1574074 0.1574074 0.5000000), wk = 0.0030395 k( 271) = ( 0.1481482 0.1481482 0.5000000), wk = 0.0030395 k( 272) = ( 0.1388889 0.1388889 0.5000000), wk = 0.0030395 k( 273) = ( 0.1296296 0.1296296 0.5000000), wk = 0.0030395 k( 274) = ( 0.1203704 0.1203704 0.5000000), wk = 0.0030395 k( 275) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0030395 k( 276) = ( 0.1018518 0.1018518 0.5000000), wk = 0.0030395 k( 277) = ( 0.0925926 0.0925926 0.5000000), wk = 0.0030395 k( 278) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0030395 k( 279) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0030395 k( 280) = ( 0.0648148 0.0648148 0.5000000), wk = 0.0030395 k( 281) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0030395 k( 282) = ( 0.0462963 0.0462963 0.5000000), wk = 0.0030395 k( 283) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0030395 k( 284) = ( 0.0277778 0.0277778 0.5000000), wk = 0.0030395 k( 285) = ( 0.0185185 0.0185185 0.5000000), wk = 0.0030395 k( 286) = ( 0.0092593 0.0092593 0.5000000), wk = 0.0030395 k( 287) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 288) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 289) = ( 0.0000000 0.5000000 0.0250000), wk = 0.0030395 k( 290) = ( 0.0000000 0.5000000 0.0500000), wk = 0.0030395 k( 291) = ( 0.0000000 0.5000000 0.0750000), wk = 0.0030395 k( 292) = ( 0.0000000 0.5000000 0.1000000), wk = 0.0030395 k( 293) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0030395 k( 294) = ( 0.0000000 0.5000000 0.1500000), wk = 0.0030395 k( 295) = ( 0.0000000 0.5000000 0.1750000), wk = 0.0030395 k( 296) = ( 0.0000000 0.5000000 0.2000000), wk = 0.0030395 k( 297) = ( 0.0000000 0.5000000 0.2250000), wk = 0.0030395 k( 298) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0030395 k( 299) = ( 0.0000000 0.5000000 0.2750000), wk = 0.0030395 k( 300) = ( 0.0000000 0.5000000 0.3000000), wk = 0.0030395 k( 301) = ( 0.0000000 0.5000000 0.3250000), wk = 0.0030395 k( 302) = ( 0.0000000 0.5000000 0.3500000), wk = 0.0030395 k( 303) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0030395 k( 304) = ( 0.0000000 0.5000000 0.4000000), wk = 0.0030395 k( 305) = ( 0.0000000 0.5000000 0.4250000), wk = 0.0030395 k( 306) = ( 0.0000000 0.5000000 0.4500000), wk = 0.0030395 k( 307) = ( 0.0000000 0.5000000 0.4750000), wk = 0.0030395 k( 308) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030395 k( 309) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030395 k( 310) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0030395 k( 311) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0030395 k( 312) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0030395 k( 313) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0030395 k( 314) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0030395 k( 315) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0030395 k( 316) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0030395 k( 317) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0030395 k( 318) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0030395 k( 319) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0030395 k( 320) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0030395 k( 321) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0030395 k( 322) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0030395 k( 323) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0030395 k( 324) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0030395 k( 325) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0030395 k( 326) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0030395 k( 327) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0030395 k( 328) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0030395 k( 329) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 Dense grid: 134925 G-vectors FFT dimensions: ( 54, 54, 100) Smooth grid: 39573 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 294, 46) NL pseudopotentials 0.34 Mb ( 147, 150) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3745) G-vector shells 0.01 Mb ( 1744) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 294, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.21 Mb ( 150, 2, 46) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./HgNCl3.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.2 secs Computing kpt #: 2 total cpu time spent up to now is 4.7 secs Computing kpt #: 3 total cpu time spent up to now is 5.2 secs Computing kpt #: 4 total cpu time spent up to now is 5.8 secs Computing kpt #: 5 total cpu time spent up to now is 6.3 secs Computing kpt #: 6 total cpu time spent up to now is 6.9 secs Computing kpt #: 7 total cpu time spent up to now is 7.5 secs Computing kpt #: 8 total cpu time spent up to now is 8.2 secs Computing kpt #: 9 total cpu time spent up to now is 8.8 secs Computing kpt #: 10 total cpu time spent up to now is 9.5 secs Computing kpt #: 11 total cpu time spent up to now is 10.1 secs Computing kpt #: 12 total cpu time spent up to now is 10.7 secs Computing kpt #: 13 total cpu time spent up to now is 11.2 secs Computing kpt #: 14 total cpu time spent up to now is 11.7 secs Computing kpt #: 15 total cpu time spent up to now is 12.2 secs Computing kpt #: 16 total cpu time spent up to now is 12.6 secs Computing kpt #: 17 total cpu time spent up to now is 13.1 secs Computing kpt #: 18 total cpu time spent up to now is 13.5 secs Computing kpt #: 19 total cpu time spent up to now is 13.9 secs Computing kpt #: 20 total cpu time spent up to now is 14.3 secs Computing kpt #: 21 total cpu time spent up to now is 14.7 secs Computing kpt #: 22 total cpu time spent up to now is 15.1 secs Computing kpt #: 23 total cpu time spent up to now is 15.5 secs Computing kpt #: 24 total cpu time spent up to now is 15.9 secs Computing kpt #: 25 total cpu time spent up to now is 16.3 secs Computing kpt #: 26 total cpu time spent up to now is 16.7 secs Computing kpt #: 27 total cpu time spent up to now is 17.1 secs Computing kpt #: 28 total cpu time spent up to now is 17.5 secs Computing kpt #: 29 total cpu time spent up to now is 17.9 secs Computing kpt #: 30 total cpu time spent up to now is 18.3 secs Computing kpt #: 31 total cpu time spent up to now is 18.6 secs Computing kpt #: 32 total cpu time spent up to now is 19.0 secs Computing kpt #: 33 total cpu time spent up to now is 19.4 secs Computing kpt #: 34 total cpu time spent up to now is 19.7 secs Computing kpt #: 35 total cpu time spent up to now is 20.1 secs Computing kpt #: 36 total cpu time spent up to now is 20.5 secs Computing kpt #: 37 total cpu time spent up to now is 20.8 secs Computing kpt #: 38 total cpu time spent up to now is 21.2 secs Computing kpt #: 39 total cpu time spent up to now is 21.6 secs Computing kpt #: 40 total cpu time spent up to now is 21.9 secs Computing kpt #: 41 total cpu time spent up to now is 22.3 secs Computing kpt #: 42 total cpu time spent up to now is 22.7 secs Computing kpt #: 43 total cpu time spent up to now is 23.0 secs Computing kpt #: 44 total cpu time spent up to now is 23.4 secs Computing kpt #: 45 total cpu time spent up to now is 23.7 secs Computing kpt #: 46 total cpu time spent up to now is 24.1 secs Computing kpt #: 47 total cpu time spent up to now is 24.5 secs Computing kpt #: 48 total cpu time spent up to now is 24.8 secs Computing kpt #: 49 total cpu time spent up to now is 25.2 secs Computing kpt #: 50 total cpu time spent up to now is 25.6 secs Computing kpt #: 51 total cpu time spent up to now is 26.0 secs Computing kpt #: 52 total cpu time spent up to now is 26.4 secs Computing kpt #: 53 total cpu time spent up to now is 26.8 secs Computing kpt #: 54 total cpu time spent up to now is 27.2 secs Computing kpt #: 55 total cpu time spent up to now is 27.6 secs Computing kpt #: 56 total cpu time spent up to now is 28.0 secs Computing kpt #: 57 total cpu time spent up to now is 28.4 secs Computing kpt #: 58 total cpu time spent up to now is 28.8 secs Computing kpt #: 59 total cpu time spent up to now is 29.2 secs Computing kpt #: 60 total cpu time spent up to now is 29.6 secs Computing kpt #: 61 total cpu time spent up to now is 30.0 secs Computing kpt #: 62 total cpu time spent up to now is 30.4 secs Computing kpt #: 63 total cpu time spent up to now is 30.9 secs Computing kpt #: 64 total cpu time spent up to now is 31.3 secs Computing kpt #: 65 total cpu time spent up to now is 31.7 secs Computing kpt #: 66 total cpu time spent up to now is 32.1 secs Computing kpt #: 67 total cpu time spent up to now is 32.5 secs Computing kpt #: 68 total cpu time spent up to now is 33.0 secs Computing kpt #: 69 total cpu time spent up to now is 33.4 secs Computing kpt #: 70 total cpu time spent up to now is 33.9 secs Computing kpt #: 71 total cpu time spent up to now is 34.3 secs Computing kpt #: 72 total cpu time spent up to now is 34.7 secs Computing kpt #: 73 total cpu time spent up to now is 35.1 secs Computing kpt #: 74 total cpu time spent up to now is 35.5 secs Computing kpt #: 75 total cpu time spent up to now is 35.9 secs Computing kpt #: 76 total cpu time spent up to now is 36.3 secs Computing kpt #: 77 total cpu time spent up to now is 36.7 secs Computing kpt #: 78 total cpu time spent up to now is 37.1 secs Computing kpt #: 79 total cpu time spent up to now is 37.5 secs Computing kpt #: 80 total cpu time spent up to now is 37.9 secs Computing kpt #: 81 total cpu time spent up to now is 38.3 secs Computing kpt #: 82 total cpu time spent up to now is 38.7 secs Computing kpt #: 83 total cpu time spent up to now is 39.1 secs Computing kpt #: 84 total cpu time spent up to now is 39.5 secs Computing kpt #: 85 total cpu time spent up to now is 39.9 secs Computing kpt #: 86 total cpu time spent up to now is 40.4 secs Computing kpt #: 87 total cpu time spent up to now is 40.8 secs Computing kpt #: 88 total cpu time spent up to now is 41.3 secs Computing kpt #: 89 total cpu time spent up to now is 41.7 secs Computing kpt #: 90 total cpu time spent up to now is 42.2 secs Computing kpt #: 91 total cpu time spent up to now is 42.6 secs Computing kpt #: 92 total cpu time spent up to now is 43.0 secs Computing kpt #: 93 total cpu time spent up to now is 43.4 secs Computing kpt #: 94 total cpu time spent up to now is 43.9 secs Computing kpt #: 95 total cpu time spent up to now is 44.3 secs Computing kpt #: 96 total cpu time spent up to now is 44.7 secs Computing kpt #: 97 total cpu time spent up to now is 45.1 secs Computing kpt #: 98 total cpu time spent up to now is 45.5 secs Computing kpt #: 99 total cpu time spent up to now is 46.0 secs Computing kpt #: 100 total cpu time spent up to now is 46.4 secs Computing kpt #: 101 total cpu time spent up to now is 46.8 secs Computing kpt #: 102 total cpu time spent up to now is 47.2 secs Computing kpt #: 103 total cpu time spent up to now is 47.6 secs Computing kpt #: 104 total cpu time spent up to now is 48.0 secs Computing kpt #: 105 total cpu time spent up to now is 48.4 secs Computing kpt #: 106 total cpu time spent up to now is 48.8 secs Computing kpt #: 107 total cpu time spent up to now is 49.2 secs Computing kpt #: 108 total cpu time spent up to now is 49.6 secs Computing kpt #: 109 total cpu time spent up to now is 50.0 secs Computing kpt #: 110 total cpu time spent up to now is 50.4 secs Computing kpt #: 111 total cpu time spent up to now is 50.8 secs Computing kpt #: 112 total cpu time spent up to now is 51.2 secs Computing kpt #: 113 total cpu time spent up to now is 51.6 secs Computing kpt #: 114 total cpu time spent up to now is 52.0 secs Computing kpt #: 115 total cpu time spent up to now is 52.4 secs Computing kpt #: 116 total cpu time spent up to now is 52.9 secs Computing kpt #: 117 total cpu time spent up to now is 53.3 secs Computing kpt #: 118 total cpu time spent up to now is 53.8 secs Computing kpt #: 119 total cpu time spent up to now is 54.3 secs Computing kpt #: 120 total cpu time spent up to now is 54.7 secs Computing kpt #: 121 total cpu time spent up to now is 55.3 secs Computing kpt #: 122 total cpu time spent up to now is 55.8 secs Computing kpt #: 123 total cpu time spent up to now is 56.5 secs Computing kpt #: 124 total cpu time spent up to now is 57.1 secs Computing kpt #: 125 total cpu time spent up to now is 57.8 secs Computing kpt #: 126 total cpu time spent up to now is 58.4 secs Computing kpt #: 127 total cpu time spent up to now is 59.0 secs Computing kpt #: 128 total cpu time spent up to now is 59.6 secs Computing kpt #: 129 total cpu time spent up to now is 60.1 secs Computing kpt #: 130 total cpu time spent up to now is 60.6 secs Computing kpt #: 131 total cpu time spent up to now is 61.2 secs Computing kpt #: 132 total cpu time spent up to now is 61.7 secs Computing kpt #: 133 total cpu time spent up to now is 62.2 secs Computing kpt #: 134 total cpu time spent up to now is 62.7 secs Computing kpt #: 135 total cpu time spent up to now is 63.2 secs Computing kpt #: 136 total cpu time spent up to now is 63.7 secs Computing kpt #: 137 total cpu time spent up to now is 64.2 secs Computing kpt #: 138 total cpu time spent up to now is 64.7 secs Computing kpt #: 139 total cpu time spent up to now is 65.2 secs Computing kpt #: 140 total cpu time spent up to now is 65.7 secs Computing kpt #: 141 total cpu time spent up to now is 66.2 secs Computing kpt #: 142 total cpu time spent up to now is 66.7 secs Computing kpt #: 143 total cpu time spent up to now is 67.2 secs Computing kpt #: 144 total cpu time spent up to now is 67.7 secs Computing kpt #: 145 total cpu time spent up to now is 68.2 secs Computing kpt #: 146 total cpu time spent up to now is 68.8 secs Computing kpt #: 147 total cpu time spent up to now is 69.3 secs Computing kpt #: 148 total cpu time spent up to now is 69.8 secs Computing kpt #: 149 total cpu time spent up to now is 70.3 secs Computing kpt #: 150 total cpu time spent up to now is 70.7 secs Computing kpt #: 151 total cpu time spent up to now is 71.2 secs Computing kpt #: 152 total cpu time spent up to now is 71.7 secs Computing kpt #: 153 total cpu time spent up to now is 72.1 secs Computing kpt #: 154 total cpu time spent up to now is 72.5 secs Computing kpt #: 155 total cpu time spent up to now is 73.0 secs Computing kpt #: 156 total cpu time spent up to now is 73.4 secs Computing kpt #: 157 total cpu time spent up to now is 73.8 secs Computing kpt #: 158 total cpu time spent up to now is 74.3 secs Computing kpt #: 159 total cpu time spent up to now is 74.7 secs Computing kpt #: 160 total cpu time spent up to now is 75.2 secs Computing kpt #: 161 total cpu time spent up to now is 75.7 secs Computing kpt #: 162 total cpu time spent up to now is 76.2 secs Computing kpt #: 163 total cpu time spent up to now is 76.8 secs Computing kpt #: 164 total cpu time spent up to now is 77.3 secs Computing kpt #: 165 total cpu time spent up to now is 77.9 secs Computing kpt #: 166 total cpu time spent up to now is 78.4 secs Computing kpt #: 167 total cpu time spent up to now is 78.9 secs Computing kpt #: 168 total cpu time spent up to now is 79.4 secs Computing kpt #: 169 total cpu time spent up to now is 79.9 secs Computing kpt #: 170 total cpu time spent up to now is 80.3 secs Computing kpt #: 171 total cpu time spent up to now is 80.8 secs Computing kpt #: 172 total cpu time spent up to now is 81.3 secs Computing kpt #: 173 total cpu time spent up to now is 81.7 secs Computing kpt #: 174 total cpu time spent up to now is 82.1 secs Computing kpt #: 175 total cpu time spent up to now is 82.5 secs Computing kpt #: 176 total cpu time spent up to now is 82.9 secs Computing kpt #: 177 total cpu time spent up to now is 83.3 secs Computing kpt #: 178 total cpu time spent up to now is 83.7 secs Computing kpt #: 179 total cpu time spent up to now is 84.1 secs Computing kpt #: 180 total cpu time spent up to now is 84.5 secs Computing kpt #: 181 total cpu time spent up to now is 84.9 secs Computing kpt #: 182 total cpu time spent up to now is 85.3 secs Computing kpt #: 183 total cpu time spent up to now is 85.7 secs Computing kpt #: 184 total cpu time spent up to now is 86.2 secs Computing kpt #: 185 total cpu time spent up to now is 86.7 secs Computing kpt #: 186 total cpu time spent up to now is 87.2 secs Computing kpt #: 187 total cpu time spent up to now is 87.7 secs Computing kpt #: 188 total cpu time spent up to now is 88.0 secs Computing kpt #: 189 total cpu time spent up to now is 88.4 secs Computing kpt #: 190 total cpu time spent up to now is 88.7 secs Computing kpt #: 191 total cpu time spent up to now is 89.1 secs Computing kpt #: 192 total cpu time spent up to now is 89.5 secs Computing kpt #: 193 total cpu time spent up to now is 89.8 secs Computing kpt #: 194 total cpu time spent up to now is 90.2 secs Computing kpt #: 195 total cpu time spent up to now is 90.6 secs Computing kpt #: 196 total cpu time spent up to now is 90.9 secs Computing kpt #: 197 total cpu time spent up to now is 91.3 secs Computing kpt #: 198 total cpu time spent up to now is 91.7 secs Computing kpt #: 199 total cpu time spent up to now is 92.0 secs Computing kpt #: 200 total cpu time spent up to now is 92.4 secs Computing kpt #: 201 total cpu time spent up to now is 92.8 secs Computing kpt #: 202 total cpu time spent up to now is 93.1 secs Computing kpt #: 203 total cpu time spent up to now is 93.5 secs Computing kpt #: 204 total cpu time spent up to now is 93.9 secs Computing kpt #: 205 total cpu time spent up to now is 94.3 secs Computing kpt #: 206 total cpu time spent up to now is 94.7 secs Computing kpt #: 207 total cpu time spent up to now is 95.1 secs Computing kpt #: 208 total cpu time spent up to now is 95.5 secs Computing kpt #: 209 total cpu time spent up to now is 95.9 secs Computing kpt #: 210 total cpu time spent up to now is 96.3 secs Computing kpt #: 211 total cpu time spent up to now is 96.7 secs Computing kpt #: 212 total cpu time spent up to now is 97.1 secs Computing kpt #: 213 total cpu time spent up to now is 97.5 secs Computing kpt #: 214 total cpu time spent up to now is 97.9 secs Computing kpt #: 215 total cpu time spent up to now is 98.3 secs Computing kpt #: 216 total cpu time spent up to now is 98.7 secs Computing kpt #: 217 total cpu time spent up to now is 99.1 secs Computing kpt #: 218 total cpu time spent up to now is 99.6 secs Computing kpt #: 219 total cpu time spent up to now is 100.0 secs Computing kpt #: 220 total cpu time spent up to now is 100.4 secs Computing kpt #: 221 total cpu time spent up to now is 100.8 secs Computing kpt #: 222 total cpu time spent up to now is 101.2 secs Computing kpt #: 223 total cpu time spent up to now is 101.7 secs Computing kpt #: 224 total cpu time spent up to now is 102.1 secs Computing kpt #: 225 total cpu time spent up to now is 102.5 secs Computing kpt #: 226 total cpu time spent up to now is 102.9 secs Computing kpt #: 227 total cpu time spent up to now is 103.3 secs Computing kpt #: 228 total cpu time spent up to now is 103.7 secs Computing kpt #: 229 total cpu time spent up to now is 104.1 secs Computing kpt #: 230 total cpu time spent up to now is 104.5 secs Computing kpt #: 231 total cpu time spent up to now is 104.9 secs Computing kpt #: 232 total cpu time spent up to now is 105.3 secs Computing kpt #: 233 total cpu time spent up to now is 105.6 secs Computing kpt #: 234 total cpu time spent up to now is 106.0 secs Computing kpt #: 235 total cpu time spent up to now is 106.4 secs Computing kpt #: 236 total cpu time spent up to now is 106.8 secs Computing kpt #: 237 total cpu time spent up to now is 107.2 secs Computing kpt #: 238 total cpu time spent up to now is 107.6 secs Computing kpt #: 239 total cpu time spent up to now is 108.0 secs Computing kpt #: 240 total cpu time spent up to now is 108.4 secs Computing kpt #: 241 total cpu time spent up to now is 108.9 secs Computing kpt #: 242 total cpu time spent up to now is 109.3 secs Computing kpt #: 243 total cpu time spent up to now is 109.7 secs Computing kpt #: 244 total cpu time spent up to now is 110.1 secs Computing kpt #: 245 total cpu time spent up to now is 110.5 secs Computing kpt #: 246 total cpu time spent up to now is 110.9 secs Computing kpt #: 247 total cpu time spent up to now is 111.4 secs Computing kpt #: 248 total cpu time spent up to now is 111.8 secs Computing kpt #: 249 total cpu time spent up to now is 112.2 secs Computing kpt #: 250 total cpu time spent up to now is 112.6 secs Computing kpt #: 251 total cpu time spent up to now is 113.0 secs Computing kpt #: 252 total cpu time spent up to now is 113.5 secs Computing kpt #: 253 total cpu time spent up to now is 113.9 secs Computing kpt #: 254 total cpu time spent up to now is 114.3 secs Computing kpt #: 255 total cpu time spent up to now is 114.7 secs Computing kpt #: 256 total cpu time spent up to now is 115.1 secs Computing kpt #: 257 total cpu time spent up to now is 115.5 secs Computing kpt #: 258 total cpu time spent up to now is 115.9 secs Computing kpt #: 259 total cpu time spent up to now is 116.3 secs Computing kpt #: 260 total cpu time spent up to now is 116.7 secs Computing kpt #: 261 total cpu time spent up to now is 117.1 secs Computing kpt #: 262 total cpu time spent up to now is 117.5 secs Computing kpt #: 263 total cpu time spent up to now is 117.9 secs Computing kpt #: 264 total cpu time spent up to now is 118.3 secs Computing kpt #: 265 total cpu time spent up to now is 118.7 secs Computing kpt #: 266 total cpu time spent up to now is 119.1 secs Computing kpt #: 267 total cpu time spent up to now is 119.5 secs Computing kpt #: 268 total cpu time spent up to now is 119.9 secs Computing kpt #: 269 total cpu time spent up to now is 120.3 secs Computing kpt #: 270 total cpu time spent up to now is 120.7 secs Computing kpt #: 271 total cpu time spent up to now is 121.1 secs Computing kpt #: 272 total cpu time spent up to now is 121.6 secs Computing kpt #: 273 total cpu time spent up to now is 122.0 secs Computing kpt #: 274 total cpu time spent up to now is 122.5 secs Computing kpt #: 275 total cpu time spent up to now is 123.0 secs Computing kpt #: 276 total cpu time spent up to now is 123.5 secs Computing kpt #: 277 total cpu time spent up to now is 124.0 secs Computing kpt #: 278 total cpu time spent up to now is 124.6 secs Computing kpt #: 279 total cpu time spent up to now is 125.1 secs Computing kpt #: 280 total cpu time spent up to now is 125.6 secs Computing kpt #: 281 total cpu time spent up to now is 126.1 secs Computing kpt #: 282 total cpu time spent up to now is 126.5 secs Computing kpt #: 283 total cpu time spent up to now is 127.0 secs Computing kpt #: 284 total cpu time spent up to now is 127.5 secs Computing kpt #: 285 total cpu time spent up to now is 127.9 secs Computing kpt #: 286 total cpu time spent up to now is 128.3 secs Computing kpt #: 287 total cpu time spent up to now is 128.8 secs Computing kpt #: 288 total cpu time spent up to now is 129.1 secs Computing kpt #: 289 total cpu time spent up to now is 129.5 secs Computing kpt #: 290 total cpu time spent up to now is 129.9 secs Computing kpt #: 291 total cpu time spent up to now is 130.2 secs Computing kpt #: 292 total cpu time spent up to now is 130.6 secs Computing kpt #: 293 total cpu time spent up to now is 131.0 secs Computing kpt #: 294 total cpu time spent up to now is 131.3 secs Computing kpt #: 295 total cpu time spent up to now is 131.7 secs Computing kpt #: 296 total cpu time spent up to now is 132.0 secs Computing kpt #: 297 total cpu time spent up to now is 132.4 secs Computing kpt #: 298 total cpu time spent up to now is 132.8 secs Computing kpt #: 299 total cpu time spent up to now is 133.1 secs Computing kpt #: 300 total cpu time spent up to now is 133.5 secs Computing kpt #: 301 total cpu time spent up to now is 133.8 secs Computing kpt #: 302 total cpu time spent up to now is 134.2 secs Computing kpt #: 303 total cpu time spent up to now is 134.6 secs Computing kpt #: 304 total cpu time spent up to now is 134.9 secs Computing kpt #: 305 total cpu time spent up to now is 135.3 secs Computing kpt #: 306 total cpu time spent up to now is 135.6 secs Computing kpt #: 307 total cpu time spent up to now is 136.0 secs Computing kpt #: 308 total cpu time spent up to now is 136.4 secs Computing kpt #: 309 total cpu time spent up to now is 136.7 secs Computing kpt #: 310 total cpu time spent up to now is 137.1 secs Computing kpt #: 311 total cpu time spent up to now is 137.5 secs Computing kpt #: 312 total cpu time spent up to now is 137.9 secs Computing kpt #: 313 total cpu time spent up to now is 138.3 secs Computing kpt #: 314 total cpu time spent up to now is 138.7 secs Computing kpt #: 315 total cpu time spent up to now is 139.1 secs Computing kpt #: 316 total cpu time spent up to now is 139.5 secs Computing kpt #: 317 total cpu time spent up to now is 139.9 secs Computing kpt #: 318 total cpu time spent up to now is 140.3 secs Computing kpt #: 319 total cpu time spent up to now is 140.7 secs Computing kpt #: 320 total cpu time spent up to now is 141.1 secs Computing kpt #: 321 total cpu time spent up to now is 141.5 secs Computing kpt #: 322 total cpu time spent up to now is 142.0 secs Computing kpt #: 323 total cpu time spent up to now is 142.4 secs Computing kpt #: 324 total cpu time spent up to now is 142.7 secs Computing kpt #: 325 total cpu time spent up to now is 143.1 secs Computing kpt #: 326 total cpu time spent up to now is 143.5 secs Computing kpt #: 327 total cpu time spent up to now is 143.9 secs Computing kpt #: 328 total cpu time spent up to now is 144.3 secs Computing kpt #: 329 total cpu time spent up to now is 144.7 secs ethr = 2.63E-08, avg # of iterations = 20.7 total cpu time spent up to now is 144.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4969 PWs) bands (ev): -13.1873 -13.1873 -12.6225 -12.6225 -12.1550 -12.1550 -10.6493 -10.6493 -5.9102 -5.9102 -5.3485 -5.3485 -4.4959 -4.4959 -3.7724 -3.7724 -3.4355 -3.4355 -1.8963 -1.8963 -1.2460 -1.2460 -0.9079 -0.9079 -0.7664 -0.7664 -0.0561 -0.0561 0.0460 0.0460 0.1177 0.1177 0.2691 0.2691 0.4113 0.4113 1.0690 1.0690 1.2207 1.2207 1.2489 1.2489 3.5695 3.5695 8.7290 8.7290 k = 0.0000 0.0132-0.0000 ( 4977 PWs) bands (ev): -13.1872 -13.1872 -12.6224 -12.6224 -12.1549 -12.1549 -10.6493 -10.6493 -5.9103 -5.9103 -5.3486 -5.3486 -4.4960 -4.4960 -3.7726 -3.7726 -3.4361 -3.4361 -1.9012 -1.9012 -1.2455 -1.2455 -0.9058 -0.9058 -0.7648 -0.7648 -0.0550 -0.0550 0.0473 0.0473 0.1140 0.1140 0.2716 0.2716 0.4122 0.4122 1.0693 1.0693 1.2199 1.2199 1.2481 1.2481 3.5714 3.5714 8.7315 8.7315 k = 0.0000 0.0263-0.0000 ( 4977 PWs) bands (ev): -13.1866 -13.1866 -12.6222 -12.6222 -12.1544 -12.1544 -10.6493 -10.6493 -5.9105 -5.9105 -5.3489 -5.3489 -4.4962 -4.4962 -3.7730 -3.7730 -3.4376 -3.4376 -1.9156 -1.9156 -1.2442 -1.2442 -0.8997 -0.8997 -0.7599 -0.7599 -0.0516 -0.0516 0.0509 0.0509 0.1034 0.1034 0.2781 0.2781 0.4147 0.4147 1.0702 1.0702 1.2175 1.2175 1.2457 1.2457 3.5769 3.5769 8.7387 8.7387 k = 0.0000 0.0395-0.0000 ( 4969 PWs) bands (ev): -13.1857 -13.1857 -12.6218 -12.6218 -12.1536 -12.1536 -10.6494 -10.6494 -5.9108 -5.9108 -5.3494 -5.3494 -4.4967 -4.4967 -3.7738 -3.7738 -3.4402 -3.4402 -1.9389 -1.9389 -1.2420 -1.2420 -0.8901 -0.8901 -0.7522 -0.7522 -0.0463 -0.0463 0.0571 0.0571 0.0880 0.0880 0.2872 0.2872 0.4189 0.4189 1.0717 1.0717 1.2131 1.2131 1.2421 1.2421 3.5861 3.5861 8.7507 8.7507 k = 0.0000 0.0526-0.0000 ( 4965 PWs) bands (ev): -13.1845 -13.1845 -12.6213 -12.6213 -12.1525 -12.1525 -10.6495 -10.6495 -5.9113 -5.9113 -5.3502 -5.3502 -4.4973 -4.4973 -3.7749 -3.7749 -3.4438 -3.4438 -1.9699 -1.9699 -1.2389 -1.2389 -0.8776 -0.8776 -0.7420 -0.7420 -0.0396 -0.0396 0.0660 0.0660 0.0697 0.0697 0.2971 0.2971 0.4249 0.4249 1.0738 1.0738 1.2066 1.2066 1.2376 1.2376 3.5990 3.5990 8.7673 8.7673 k = 0.0000 0.0658-0.0000 ( 4963 PWs) bands (ev): -13.1829 -13.1829 -12.6206 -12.6206 -12.1511 -12.1511 -10.6497 -10.6497 -5.9119 -5.9119 -5.3512 -5.3512 -4.4982 -4.4982 -3.7763 -3.7763 -3.4483 -3.4483 -2.0075 -2.0075 -1.2351 -1.2351 -0.8630 -0.8630 -0.7300 -0.7300 -0.0329 -0.0329 0.0508 0.0508 0.0778 0.0778 0.3071 0.3071 0.4323 0.4323 1.0765 1.0765 1.1978 1.1978 1.2326 1.2326 3.6153 3.6153 8.7881 8.7881 k = 0.0000 0.0789-0.0000 ( 4957 PWs) bands (ev): -13.1809 -13.1809 -12.6198 -12.6198 -12.1494 -12.1494 -10.6499 -10.6499 -5.9127 -5.9127 -5.3524 -5.3524 -4.4991 -4.4991 -3.7780 -3.7780 -3.4537 -3.4537 -2.0504 -2.0504 -1.2306 -1.2306 -0.8468 -0.8468 -0.7167 -0.7167 -0.0296 -0.0296 0.0353 0.0353 0.0928 0.0928 0.3164 0.3164 0.4411 0.4411 1.0797 1.0797 1.1866 1.1866 1.2272 1.2272 3.6351 3.6351 8.8128 8.8128 k = 0.0000 0.0921-0.0000 ( 4959 PWs) bands (ev): -13.1787 -13.1787 -12.6188 -12.6188 -12.1475 -12.1475 -10.6501 -10.6501 -5.9135 -5.9135 -5.3537 -5.3537 -4.5003 -4.5003 -3.7801 -3.7801 -3.4600 -3.4600 -2.0974 -2.0974 -1.2254 -1.2254 -0.8296 -0.8296 -0.7030 -0.7030 -0.0362 -0.0362 0.0297 0.0297 0.1110 0.1110 0.3252 0.3252 0.4510 0.4510 1.0835 1.0835 1.1733 1.1733 1.2216 1.2216 3.6582 3.6582 8.8401 8.8401 k = 0.0000 0.1053-0.0000 ( 4955 PWs) bands (ev): -13.1761 -13.1761 -12.6177 -12.6177 -12.1453 -12.1453 -10.6503 -10.6503 -5.9145 -5.9145 -5.3553 -5.3553 -4.5016 -4.5016 -3.7825 -3.7825 -3.4670 -3.4670 -2.1476 -2.1476 -1.2196 -1.2196 -0.8118 -0.8118 -0.6892 -0.6892 -0.0540 -0.0540 0.0356 0.0356 0.1324 0.1324 0.3335 0.3335 0.4616 0.4616 1.0877 1.0877 1.1583 1.1583 1.2156 1.2156 3.6846 3.6846 8.8663 8.8663 k = 0.0000 0.1184-0.0000 ( 4953 PWs) bands (ev): -13.1732 -13.1732 -12.6165 -12.6165 -12.1428 -12.1428 -10.6506 -10.6506 -5.9156 -5.9156 -5.3571 -5.3571 -4.5031 -4.5031 -3.7852 -3.7852 -3.4747 -3.4747 -2.1999 -2.1999 -1.2131 -1.2131 -0.7938 -0.7938 -0.6756 -0.6756 -0.0776 -0.0776 0.0475 0.0475 0.1566 0.1566 0.3416 0.3416 0.4726 0.4726 1.0924 1.0924 1.1419 1.1419 1.2092 1.2092 3.7140 3.7140 8.8760 8.8760 k = 0.0000 0.1316-0.0000 ( 4971 PWs) bands (ev): -13.1701 -13.1701 -12.6152 -12.6152 -12.1401 -12.1401 -10.6509 -10.6509 -5.9169 -5.9169 -5.3591 -5.3591 -4.5047 -4.5047 -3.7883 -3.7883 -3.4831 -3.4831 -2.2536 -2.2536 -1.2061 -1.2061 -0.7761 -0.7761 -0.6624 -0.6624 -0.1037 -0.1037 0.0623 0.0623 0.1829 0.1829 0.3501 0.3501 0.4836 0.4836 1.0972 1.0972 1.1249 1.1249 1.2024 1.2024 3.7463 3.7463 8.8285 8.8285 k = 0.0000 0.1447-0.0000 ( 4971 PWs) bands (ev): -13.1667 -13.1667 -12.6138 -12.6138 -12.1371 -12.1371 -10.6512 -10.6512 -5.9182 -5.9182 -5.3613 -5.3613 -4.5065 -4.5065 -3.7917 -3.7917 -3.4921 -3.4921 -2.3080 -2.3080 -1.1986 -1.1986 -0.7595 -0.7595 -0.6491 -0.6491 -0.1310 -0.1310 0.0789 0.0789 0.2102 0.2102 0.3596 0.3596 0.4945 0.4945 1.0986 1.0986 1.1111 1.1111 1.1952 1.1952 3.7814 3.7814 8.7375 8.7375 k = 0.0000 0.1579-0.0000 ( 4971 PWs) bands (ev): -13.1631 -13.1631 -12.6122 -12.6122 -12.1340 -12.1340 -10.6515 -10.6515 -5.9196 -5.9196 -5.3637 -5.3637 -4.5084 -4.5084 -3.7954 -3.7954 -3.5016 -3.5016 -2.3624 -2.3624 -1.1906 -1.1906 -0.7446 -0.7446 -0.6352 -0.6352 -0.1589 -0.1589 0.0967 0.0967 0.2369 0.2369 0.3710 0.3710 0.5051 0.5051 1.0852 1.0852 1.1123 1.1123 1.1875 1.1875 3.8193 3.8193 8.6327 8.6327 k = 0.0000 0.1711-0.0000 ( 4975 PWs) bands (ev): -13.1592 -13.1592 -12.6106 -12.6106 -12.1307 -12.1307 -10.6519 -10.6519 -5.9212 -5.9212 -5.3662 -5.3662 -4.5104 -4.5104 -3.7995 -3.7995 -3.5116 -3.5116 -2.4165 -2.4165 -1.1822 -1.1822 -0.7323 -0.7323 -0.6200 -0.6200 -0.1870 -0.1870 0.1156 0.1156 0.2615 0.2615 0.3851 0.3851 0.5152 0.5152 1.0677 1.0677 1.1183 1.1183 1.1794 1.1794 3.8596 3.8596 8.5220 8.5220 k = 0.0000 0.1842-0.0000 ( 4979 PWs) bands (ev): -13.1552 -13.1552 -12.6089 -12.6089 -12.1272 -12.1272 -10.6523 -10.6523 -5.9228 -5.9228 -5.3688 -5.3688 -4.5126 -4.5126 -3.8039 -3.8039 -3.5221 -3.5221 -2.4697 -2.4697 -1.1733 -1.1733 -0.7230 -0.7230 -0.6031 -0.6031 -0.2151 -0.2151 0.1356 0.1356 0.2823 0.2823 0.4028 0.4028 0.5247 0.5247 1.0506 1.0506 1.1250 1.1250 1.1710 1.1710 3.9024 3.9024 8.4079 8.4079 k = 0.0000 0.1974-0.0000 ( 4983 PWs) bands (ev): -13.1511 -13.1511 -12.6072 -12.6072 -12.1236 -12.1236 -10.6527 -10.6527 -5.9245 -5.9245 -5.3717 -5.3717 -4.5148 -4.5148 -3.8085 -3.8085 -3.5330 -3.5330 -2.5216 -2.5216 -1.1642 -1.1642 -0.7168 -0.7168 -0.5843 -0.5843 -0.2430 -0.2430 0.1564 0.1564 0.2987 0.2987 0.4238 0.4238 0.5337 0.5337 1.0348 1.0348 1.1319 1.1319 1.1626 1.1626 3.9474 3.9474 8.2916 8.2916 k = 0.0000 0.2105-0.0000 ( 4983 PWs) bands (ev): -13.1468 -13.1468 -12.6054 -12.6054 -12.1199 -12.1199 -10.6531 -10.6531 -5.9263 -5.9263 -5.3746 -5.3746 -4.5172 -4.5172 -3.8135 -3.8135 -3.5444 -3.5444 -2.5719 -2.5719 -1.1547 -1.1547 -0.7135 -0.7135 -0.5639 -0.5639 -0.2707 -0.2707 0.1782 0.1782 0.3111 0.3111 0.4467 0.4467 0.5420 0.5420 1.0211 1.0211 1.1381 1.1381 1.1547 1.1547 3.9946 3.9946 8.1739 8.1739 k = 0.0000 0.2237-0.0000 ( 4983 PWs) bands (ev): -13.1424 -13.1424 -12.6035 -12.6035 -12.1161 -12.1161 -10.6535 -10.6535 -5.9281 -5.9281 -5.3777 -5.3777 -4.5196 -4.5196 -3.8186 -3.8186 -3.5562 -3.5562 -2.6202 -2.6202 -1.1451 -1.1451 -0.7126 -0.7126 -0.5423 -0.5423 -0.2978 -0.2978 0.2006 0.2006 0.3206 0.3206 0.4695 0.4695 0.5498 0.5498 1.0103 1.0103 1.1387 1.1387 1.1525 1.1525 4.0438 4.0438 8.0554 8.0554 k = 0.0000 0.2368-0.0000 ( 4977 PWs) bands (ev): -13.1379 -13.1379 -12.6016 -12.6016 -12.1122 -12.1122 -10.6539 -10.6539 -5.9299 -5.9299 -5.3808 -5.3808 -4.5220 -4.5220 -3.8240 -3.8240 -3.5685 -3.5685 -2.6662 -2.6662 -1.1353 -1.1353 -0.7137 -0.7137 -0.5199 -0.5199 -0.3245 -0.3245 0.2236 0.2236 0.3281 0.3281 0.4905 0.4905 0.5569 0.5569 1.0031 1.0031 1.1313 1.1313 1.1583 1.1583 4.0949 4.0949 7.9365 7.9365 k = 0.0000 0.2500-0.0000 ( 4973 PWs) bands (ev): -13.1333 -13.1333 -12.5997 -12.5997 -12.1084 -12.1084 -10.6543 -10.6543 -5.9319 -5.9319 -5.3840 -5.3840 -4.5245 -4.5245 -3.8295 -3.8295 -3.5812 -3.5812 -2.7098 -2.7098 -1.1253 -1.1253 -0.7163 -0.7163 -0.4971 -0.4971 -0.3504 -0.3504 0.2468 0.2468 0.3344 0.3344 0.5082 0.5082 0.5632 0.5632 1.0003 1.0003 1.1220 1.1220 1.1659 1.1659 4.1478 4.1478 7.8178 7.8178 k = 0.0000 0.2632-0.0000 ( 4979 PWs) bands (ev): -13.1288 -13.1288 -12.5978 -12.5978 -12.1045 -12.1045 -10.6547 -10.6547 -5.9338 -5.9338 -5.3873 -5.3873 -4.5271 -4.5271 -3.8351 -3.8351 -3.5943 -3.5943 -2.7508 -2.7508 -1.1154 -1.1154 -0.7201 -0.7201 -0.4742 -0.4742 -0.3756 -0.3756 0.2700 0.2700 0.3401 0.3401 0.5221 0.5221 0.5684 0.5684 1.0022 1.0022 1.1124 1.1124 1.1738 1.1738 4.2024 4.2024 7.6997 7.6997 k = 0.0000 0.2763-0.0000 ( 4973 PWs) bands (ev): -13.1243 -13.1243 -12.5960 -12.5960 -12.1006 -12.1006 -10.6552 -10.6552 -5.9357 -5.9357 -5.3906 -5.3906 -4.5296 -4.5296 -3.8408 -3.8408 -3.6079 -3.6079 -2.7890 -2.7890 -1.1054 -1.1054 -0.7247 -0.7247 -0.4517 -0.4517 -0.3998 -0.3998 0.2925 0.2925 0.3459 0.3459 0.5319 0.5319 0.5722 0.5722 1.0090 1.0090 1.1027 1.1027 1.1819 1.1819 4.2585 4.2585 7.5824 7.5824 k = 0.0000 0.2895-0.0000 ( 4977 PWs) bands (ev): -13.1198 -13.1198 -12.5941 -12.5941 -12.0967 -12.0967 -10.6556 -10.6556 -5.9377 -5.9377 -5.3939 -5.3939 -4.5322 -4.5322 -3.8464 -3.8464 -3.6218 -3.6218 -2.8242 -2.8242 -1.0956 -1.0956 -0.7300 -0.7300 -0.4318 -0.4318 -0.4208 -0.4208 0.3128 0.3128 0.3533 0.3533 0.5379 0.5379 0.5747 0.5747 1.0202 1.0202 1.0931 1.0931 1.1900 1.1900 4.3160 4.3160 7.4663 7.4663 k = 0.0000 0.3026-0.0000 ( 4977 PWs) bands (ev): -13.1154 -13.1154 -12.5923 -12.5923 -12.0930 -12.0930 -10.6560 -10.6560 -5.9396 -5.9396 -5.3971 -5.3971 -4.5347 -4.5347 -3.8521 -3.8521 -3.6360 -3.6360 -2.8565 -2.8565 -1.0859 -1.0859 -0.7356 -0.7356 -0.4468 -0.4468 -0.4066 -0.4066 0.3281 0.3281 0.3648 0.3648 0.5402 0.5402 0.5763 0.5763 1.0349 1.0349 1.0838 1.0838 1.1979 1.1979 4.3747 4.3747 7.3518 7.3518 k = 0.0000 0.3158-0.0000 ( 4979 PWs) bands (ev): -13.1112 -13.1112 -12.5905 -12.5905 -12.0893 -12.0893 -10.6564 -10.6564 -5.9415 -5.9415 -5.4004 -5.4004 -4.5372 -4.5372 -3.8576 -3.8576 -3.6504 -3.6504 -2.8859 -2.8859 -1.0764 -1.0764 -0.7416 -0.7416 -0.4679 -0.4679 -0.3859 -0.3859 0.3371 0.3371 0.3816 0.3816 0.5390 0.5390 0.5776 0.5776 1.0513 1.0513 1.0761 1.0761 1.2057 1.2057 4.4346 4.4346 7.2391 7.2391 k = 0.0000 0.3289-0.0000 ( 4981 PWs) bands (ev): -13.1070 -13.1070 -12.5888 -12.5888 -12.0858 -12.0858 -10.6568 -10.6568 -5.9434 -5.9434 -5.4035 -5.4035 -4.5396 -4.5396 -3.8630 -3.8630 -3.6649 -3.6649 -2.9124 -2.9124 -1.0672 -1.0672 -0.7476 -0.7476 -0.4881 -0.4881 -0.3658 -0.3658 0.3420 0.3420 0.4012 0.4012 0.5349 0.5349 0.5792 0.5792 1.0594 1.0594 1.0789 1.0789 1.2133 1.2133 4.4953 4.4953 7.1286 7.1286 k = 0.0000 0.3421-0.0000 ( 4977 PWs) bands (ev): -13.1031 -13.1031 -12.5871 -12.5871 -12.0824 -12.0824 -10.6571 -10.6571 -5.9452 -5.9452 -5.4065 -5.4065 -4.5419 -4.5419 -3.8682 -3.8682 -3.6793 -3.6793 -2.9360 -2.9360 -1.0584 -1.0584 -0.7536 -0.7536 -0.5071 -0.5071 -0.3467 -0.3467 0.3449 0.3449 0.4211 0.4211 0.5288 0.5288 0.5811 0.5811 1.0535 1.0535 1.0970 1.0970 1.2207 1.2207 4.5569 4.5569 7.0206 7.0206 k = 0.0000 0.3553-0.0000 ( 4981 PWs) bands (ev): -13.0993 -13.0993 -12.5856 -12.5856 -12.0792 -12.0792 -10.6575 -10.6575 -5.9469 -5.9469 -5.4095 -5.4095 -4.5442 -4.5442 -3.8731 -3.8731 -3.6935 -3.6935 -2.9569 -2.9569 -1.0499 -1.0499 -0.7595 -0.7595 -0.5249 -0.5249 -0.3286 -0.3286 0.3467 0.3467 0.4402 0.4402 0.5217 0.5217 0.5833 0.5833 1.0460 1.0460 1.1176 1.1176 1.2278 1.2278 4.6189 4.6189 6.9154 6.9154 k = 0.0000 0.3684-0.0000 ( 4985 PWs) bands (ev): -13.0958 -13.0958 -12.5841 -12.5841 -12.0762 -12.0762 -10.6578 -10.6578 -5.9485 -5.9485 -5.4122 -5.4122 -4.5463 -4.5463 -3.8778 -3.8778 -3.7073 -3.7073 -2.9753 -2.9753 -1.0420 -1.0420 -0.7652 -0.7652 -0.5413 -0.5413 -0.3117 -0.3117 0.3478 0.3478 0.4572 0.4572 0.5146 0.5146 0.5858 0.5858 1.0386 1.0386 1.1381 1.1381 1.2345 1.2345 4.6811 4.6811 6.8135 6.8135 k = 0.0000 0.3816-0.0000 ( 4981 PWs) bands (ev): -13.0925 -13.0925 -12.5828 -12.5828 -12.0734 -12.0734 -10.6581 -10.6581 -5.9501 -5.9501 -5.4148 -5.4148 -4.5483 -4.5483 -3.8821 -3.8821 -3.7204 -3.7204 -2.9912 -2.9912 -1.0346 -1.0346 -0.7705 -0.7705 -0.5564 -0.5564 -0.2960 -0.2960 0.3482 0.3482 0.4708 0.4708 0.5094 0.5094 0.5885 0.5885 1.0318 1.0318 1.1576 1.1576 1.2410 1.2410 4.7431 4.7431 6.7153 6.7153 k = 0.0000 0.3947-0.0000 ( 4973 PWs) bands (ev): -13.0895 -13.0895 -12.5815 -12.5815 -12.0708 -12.0708 -10.6584 -10.6584 -5.9515 -5.9515 -5.4172 -5.4172 -4.5501 -4.5501 -3.8861 -3.8861 -3.7328 -3.7328 -3.0050 -3.0050 -1.0277 -1.0277 -0.7755 -0.7755 -0.5700 -0.5700 -0.2817 -0.2817 0.3482 0.3482 0.4781 0.4781 0.5088 0.5088 0.5916 0.5916 1.0257 1.0257 1.1758 1.1758 1.2472 1.2472 4.8043 4.8043 6.6214 6.6214 k = 0.0000 0.4079-0.0000 ( 4971 PWs) bands (ev): -13.0868 -13.0868 -12.5804 -12.5804 -12.0685 -12.0685 -10.6586 -10.6586 -5.9528 -5.9528 -5.4194 -5.4194 -4.5518 -4.5518 -3.8897 -3.8897 -3.7442 -3.7442 -3.0166 -3.0166 -1.0215 -1.0215 -0.7800 -0.7800 -0.5822 -0.5822 -0.2689 -0.2689 0.3477 0.3477 0.4779 0.4779 0.5142 0.5142 0.5951 0.5951 1.0202 1.0202 1.1921 1.1921 1.2530 1.2530 4.8642 4.8642 6.5326 6.5326 k = 0.0000 0.4211-0.0000 ( 4967 PWs) bands (ev): -13.0844 -13.0844 -12.5794 -12.5794 -12.0665 -12.0665 -10.6588 -10.6588 -5.9539 -5.9539 -5.4213 -5.4213 -4.5532 -4.5532 -3.8928 -3.8928 -3.7544 -3.7544 -3.0263 -3.0263 -1.0160 -1.0160 -0.7840 -0.7840 -0.5929 -0.5929 -0.2576 -0.2576 0.3470 0.3470 0.4743 0.4743 0.5215 0.5215 0.5989 0.5989 1.0156 1.0156 1.2062 1.2062 1.2586 1.2586 4.9218 4.9218 6.4498 6.4498 k = 0.0000 0.4342-0.0000 ( 4961 PWs) bands (ev): -13.0823 -13.0823 -12.5786 -12.5786 -12.0647 -12.0647 -10.6590 -10.6590 -5.9549 -5.9549 -5.4229 -5.4229 -4.5545 -4.5545 -3.8956 -3.8956 -3.7633 -3.7633 -3.0343 -3.0343 -1.0113 -1.0113 -0.7875 -0.7875 -0.6020 -0.6020 -0.2479 -0.2479 0.3461 0.3461 0.4701 0.4701 0.5282 0.5282 0.6028 0.6028 1.0117 1.0117 1.2180 1.2180 1.2639 1.2639 4.9758 4.9758 6.3743 6.3743 k = 0.0000 0.4474-0.0000 ( 4959 PWs) bands (ev): -13.0806 -13.0806 -12.5779 -12.5779 -12.0633 -12.0633 -10.6592 -10.6592 -5.9557 -5.9557 -5.4243 -5.4243 -4.5555 -4.5555 -3.8978 -3.8978 -3.7708 -3.7708 -3.0406 -3.0406 -1.0073 -1.0073 -0.7904 -0.7904 -0.6095 -0.6095 -0.2399 -0.2399 0.3451 0.3451 0.4664 0.4664 0.5335 0.5335 0.6066 0.6066 1.0085 1.0085 1.2273 1.2273 1.2689 1.2689 5.0248 5.0248 6.3077 6.3077 k = 0.0000 0.4605-0.0000 ( 4960 PWs) bands (ev): -13.0793 -13.0793 -12.5774 -12.5774 -12.0622 -12.0622 -10.6593 -10.6593 -5.9564 -5.9564 -5.4254 -5.4254 -4.5564 -4.5564 -3.8996 -3.8996 -3.7767 -3.7767 -3.0454 -3.0454 -1.0042 -1.0042 -0.7926 -0.7926 -0.6153 -0.6153 -0.2335 -0.2335 0.3442 0.3442 0.4634 0.4634 0.5373 0.5373 0.6100 0.6100 1.0062 1.0062 1.2341 1.2341 1.2732 1.2732 5.0668 5.0668 6.2520 6.2520 k = 0.0000 0.4737-0.0000 ( 4966 PWs) bands (ev): -13.0783 -13.0783 -12.5770 -12.5770 -12.0613 -12.0613 -10.6594 -10.6594 -5.9568 -5.9568 -5.4262 -5.4262 -4.5570 -4.5570 -3.9009 -3.9009 -3.7810 -3.7810 -3.0488 -3.0488 -1.0020 -1.0020 -0.7943 -0.7943 -0.6195 -0.6195 -0.2290 -0.2290 0.3434 0.3434 0.4612 0.4612 0.5398 0.5398 0.6126 0.6126 1.0045 1.0045 1.2388 1.2388 1.2766 1.2766 5.0993 5.0993 6.2097 6.2097 k = 0.0000 0.4868-0.0000 ( 4956 PWs) bands (ev): -13.0777 -13.0777 -12.5767 -12.5767 -12.0609 -12.0609 -10.6594 -10.6594 -5.9571 -5.9571 -5.4266 -5.4266 -4.5573 -4.5573 -3.9017 -3.9017 -3.7836 -3.7836 -3.0508 -3.0508 -1.0006 -1.0006 -0.7953 -0.7953 -0.6221 -0.6221 -0.2262 -0.2262 0.3429 0.3429 0.4599 0.4599 0.5413 0.5413 0.6143 0.6143 1.0035 1.0035 1.2415 1.2415 1.2788 1.2788 5.1200 5.1200 6.1830 6.1830 k = 0.0000 0.5000-0.0000 ( 4946 PWs) bands (ev): -13.0775 -13.0775 -12.5766 -12.5766 -12.0607 -12.0607 -10.6594 -10.6594 -5.9572 -5.9572 -5.4268 -5.4268 -4.5575 -4.5575 -3.9019 -3.9019 -3.7845 -3.7845 -3.0515 -3.0515 -1.0002 -1.0002 -0.7956 -0.7956 -0.6229 -0.6229 -0.2253 -0.2253 0.3428 0.3428 0.4595 0.4595 0.5418 0.5418 0.6148 0.6148 1.0032 1.0032 1.2423 1.2423 1.2795 1.2795 5.1272 5.1272 6.1739 6.1739 k = 0.0000 0.5000-0.0000 ( 4946 PWs) bands (ev): -13.0775 -13.0775 -12.5766 -12.5766 -12.0607 -12.0607 -10.6594 -10.6594 -5.9572 -5.9572 -5.4268 -5.4268 -4.5575 -4.5575 -3.9019 -3.9019 -3.7845 -3.7845 -3.0515 -3.0515 -1.0002 -1.0002 -0.7956 -0.7956 -0.6229 -0.6229 -0.2253 -0.2253 0.3428 0.3428 0.4595 0.4595 0.5418 0.5418 0.6148 0.6148 1.0032 1.0032 1.2423 1.2423 1.2795 1.2795 5.1272 5.1272 6.1739 6.1739 k = 0.0132 0.5000-0.0000 ( 4962 PWs) bands (ev): -13.0775 -13.0775 -12.5766 -12.5766 -12.0607 -12.0607 -10.6594 -10.6594 -5.9571 -5.9571 -5.4265 -5.4265 -4.5574 -4.5574 -3.9018 -3.9018 -3.7836 -3.7836 -3.0509 -3.0509 -1.0001 -1.0001 -0.7968 -0.7968 -0.6224 -0.6224 -0.2287 -0.2287 0.3430 0.3430 0.4607 0.4607 0.5407 0.5407 0.6133 0.6133 1.0032 1.0032 1.2410 1.2410 1.2785 1.2785 5.1234 5.1234 6.1790 6.1790 k = 0.0263 0.5000-0.0000 ( 4958 PWs) bands (ev): -13.0772 -13.0772 -12.5764 -12.5764 -12.0606 -12.0606 -10.6592 -10.6592 -5.9570 -5.9570 -5.4254 -5.4254 -4.5573 -4.5573 -3.9013 -3.9013 -3.7807 -3.7807 -3.0492 -3.0492 -0.9998 -0.9998 -0.8004 -0.8004 -0.6210 -0.6210 -0.2386 -0.2386 0.3434 0.3434 0.4646 0.4646 0.5372 0.5372 0.6090 0.6090 1.0034 1.0034 1.2370 1.2370 1.2754 1.2754 5.1123 5.1123 6.1941 6.1941 k = 0.0395 0.5000-0.0000 ( 4954 PWs) bands (ev): -13.0769 -13.0769 -12.5760 -12.5760 -12.0605 -12.0605 -10.6589 -10.6589 -5.9567 -5.9567 -5.4238 -5.4238 -4.5570 -4.5570 -3.9004 -3.9004 -3.7760 -3.7760 -3.0463 -3.0463 -0.9993 -0.9993 -0.8064 -0.8064 -0.6185 -0.6185 -0.2545 -0.2545 0.3433 0.3433 0.4714 0.4714 0.5309 0.5309 0.6023 0.6023 1.0039 1.0039 1.2300 1.2300 1.2708 1.2708 5.0941 5.0941 6.2191 6.2191 k = 0.0526 0.5000-0.0000 ( 4958 PWs) bands (ev): -13.0763 -13.0763 -12.5755 -12.5755 -12.0604 -12.0604 -10.6584 -10.6584 -5.9563 -5.9563 -5.4214 -5.4214 -4.5567 -4.5567 -3.8993 -3.8993 -3.7695 -3.7695 -3.0423 -3.0423 -0.9987 -0.9987 -0.8148 -0.8148 -0.6151 -0.6151 -0.2758 -0.2758 0.3416 0.3416 0.4808 0.4808 0.5213 0.5213 0.5944 0.5944 1.0048 1.0048 1.2196 1.2196 1.2651 1.2651 5.0693 5.0693 6.2536 6.2536 k = 0.0658 0.5000-0.0000 ( 4958 PWs) bands (ev): -13.0756 -13.0756 -12.5749 -12.5749 -12.0603 -12.0603 -10.6579 -10.6579 -5.9558 -5.9558 -5.4184 -5.4184 -4.5563 -4.5563 -3.8978 -3.8978 -3.7610 -3.7610 -3.0370 -3.0370 -0.9980 -0.9980 -0.8256 -0.8256 -0.6108 -0.6108 -0.3015 -0.3015 0.3378 0.3378 0.4899 0.4899 0.5102 0.5102 0.5861 0.5861 1.0063 1.0063 1.2056 1.2056 1.2586 1.2586 5.0387 5.0387 6.2971 6.2971 k = 0.0789 0.5000-0.0000 ( 4958 PWs) bands (ev): -13.0748 -13.0748 -12.5742 -12.5742 -12.0601 -12.0601 -10.6572 -10.6572 -5.9552 -5.9552 -5.4148 -5.4148 -4.5558 -4.5558 -3.8960 -3.8960 -3.7508 -3.7508 -3.0305 -3.0305 -0.9971 -0.9971 -0.8385 -0.8385 -0.6056 -0.6056 -0.3310 -0.3310 0.3315 0.3315 0.4807 0.4807 0.5144 0.5144 0.5783 0.5783 1.0086 1.0086 1.1880 1.1880 1.2516 1.2516 5.0028 5.0028 6.3493 6.3493 k = 0.0921 0.5000-0.0000 ( 4950 PWs) bands (ev): -13.0739 -13.0739 -12.5733 -12.5733 -12.0598 -12.0598 -10.6564 -10.6564 -5.9545 -5.9545 -5.4105 -5.4105 -4.5552 -4.5552 -3.8939 -3.8939 -3.7388 -3.7388 -3.0227 -3.0227 -0.9961 -0.9961 -0.8538 -0.8538 -0.5996 -0.5996 -0.3633 -0.3633 0.3227 0.3227 0.4569 0.4569 0.5294 0.5294 0.5711 0.5711 1.0117 1.0117 1.1674 1.1674 1.2441 1.2441 4.9625 4.9625 6.4094 6.4094 k = 0.1053 0.5000-0.0000 ( 4950 PWs) bands (ev): -13.0728 -13.0728 -12.5723 -12.5723 -12.0596 -12.0596 -10.6556 -10.6556 -5.9538 -5.9538 -5.4057 -5.4057 -4.5546 -4.5546 -3.8914 -3.8914 -3.7251 -3.7251 -3.0135 -3.0135 -0.9951 -0.9951 -0.8711 -0.8711 -0.5928 -0.5928 -0.3979 -0.3979 0.3112 0.3112 0.4278 0.4278 0.5454 0.5454 0.5650 0.5650 1.0156 1.0156 1.1441 1.1441 1.2361 1.2361 4.9185 4.9185 6.4770 6.4770 k = 0.1184 0.5000-0.0000 ( 4950 PWs) bands (ev): -13.0716 -13.0716 -12.5712 -12.5712 -12.0593 -12.0593 -10.6546 -10.6546 -5.9529 -5.9529 -5.4004 -5.4004 -4.5539 -4.5539 -3.8887 -3.8887 -3.7098 -3.7098 -3.0029 -3.0029 -0.9943 -0.9943 -0.8903 -0.8903 -0.5856 -0.5856 -0.4340 -0.4340 0.2968 0.2968 0.3953 0.3953 0.5538 0.5538 0.5661 0.5661 1.0205 1.0205 1.1189 1.1189 1.2275 1.2275 4.8716 4.8716 6.5514 6.5514 k = 0.1316 0.5000-0.0000 ( 4954 PWs) bands (ev): -13.0702 -13.0702 -12.5700 -12.5700 -12.0590 -12.0590 -10.6535 -10.6535 -5.9520 -5.9520 -5.3945 -5.3945 -4.5532 -4.5532 -3.8857 -3.8857 -3.6929 -3.6929 -2.9908 -2.9908 -0.9939 -0.9939 -0.9112 -0.9112 -0.5787 -0.5787 -0.4703 -0.4703 0.2789 0.2789 0.3612 0.3612 0.5487 0.5487 0.5786 0.5786 1.0263 1.0263 1.0927 1.0927 1.2184 1.2184 4.8225 4.8225 6.6321 6.6321 k = 0.1447 0.5000-0.0000 ( 4950 PWs) bands (ev): -13.0688 -13.0688 -12.5687 -12.5687 -12.0587 -12.0587 -10.6523 -10.6523 -5.9509 -5.9509 -5.3882 -5.3882 -4.5525 -4.5525 -3.8823 -3.8823 -3.6746 -3.6746 -2.9770 -2.9770 -0.9947 -0.9947 -0.9328 -0.9328 -0.5748 -0.5748 -0.5040 -0.5040 0.2559 0.2559 0.3279 0.3279 0.5417 0.5417 0.5894 0.5894 1.0328 1.0328 1.0668 1.0668 1.2087 1.2087 4.7718 4.7718 6.7184 6.7184 k = 0.1579 0.5000-0.0000 ( 4946 PWs) bands (ev): -13.0673 -13.0673 -12.5673 -12.5673 -12.0583 -12.0583 -10.6511 -10.6511 -5.9499 -5.9499 -5.3814 -5.3814 -4.5517 -4.5517 -3.8787 -3.8787 -3.6550 -3.6550 -2.9616 -2.9616 -0.9991 -0.9991 -0.9529 -0.9529 -0.5833 -0.5833 -0.5252 -0.5252 0.2263 0.2263 0.2980 0.2980 0.5339 0.5339 0.5954 0.5954 1.0397 1.0397 1.0431 1.0431 1.1986 1.1986 4.7201 4.7201 6.8096 6.8096 k = 0.1711 0.5000-0.0000 ( 4942 PWs) bands (ev): -13.0657 -13.0657 -12.5659 -12.5659 -12.0580 -12.0580 -10.6498 -10.6498 -5.9488 -5.9488 -5.3742 -5.3742 -4.5509 -4.5509 -3.8747 -3.8747 -3.6341 -3.6341 -2.9443 -2.9443 -1.0122 -1.0122 -0.9662 -0.9662 -0.6120 -0.6120 -0.5258 -0.5258 0.1898 0.1898 0.2725 0.2725 0.5254 0.5254 0.5947 0.5947 1.0218 1.0218 1.0483 1.0483 1.1882 1.1882 4.6680 4.6680 6.9052 6.9052 k = 0.1842 0.5000-0.0000 ( 4936 PWs) bands (ev): -13.0640 -13.0640 -12.5643 -12.5643 -12.0576 -12.0576 -10.6484 -10.6484 -5.9476 -5.9476 -5.3667 -5.3667 -4.5501 -4.5501 -3.8705 -3.8705 -3.6123 -3.6123 -2.9250 -2.9250 -1.0355 -1.0355 -0.9710 -0.9710 -0.6498 -0.6498 -0.5171 -0.5171 0.1484 0.1484 0.2499 0.2499 0.5159 0.5159 0.5856 0.5856 1.0065 1.0065 1.0568 1.0568 1.1774 1.1774 4.6159 4.6159 7.0045 7.0045 k = 0.1974 0.5000-0.0000 ( 4924 PWs) bands (ev): -13.0622 -13.0622 -12.5628 -12.5628 -12.0572 -12.0572 -10.6470 -10.6470 -5.9464 -5.9464 -5.3589 -5.3589 -4.5493 -4.5493 -3.8660 -3.8660 -3.5895 -3.5895 -2.9037 -2.9037 -1.0648 -1.0648 -0.9718 -0.9718 -0.6902 -0.6902 -0.5050 -0.5050 0.1045 0.1045 0.2287 0.2287 0.5050 0.5050 0.5675 0.5675 0.9975 0.9975 1.0657 1.0657 1.1664 1.1664 4.5642 4.5642 7.1068 7.1068 k = 0.2105 0.5000-0.0000 ( 4926 PWs) bands (ev): -13.0604 -13.0604 -12.5611 -12.5611 -12.0568 -12.0568 -10.6455 -10.6455 -5.9452 -5.9452 -5.3508 -5.3508 -4.5485 -4.5485 -3.8612 -3.8612 -3.5659 -3.5659 -2.8802 -2.8802 -1.0974 -1.0974 -0.9710 -0.9710 -0.7316 -0.7316 -0.4912 -0.4912 0.0594 0.0594 0.2083 0.2083 0.4919 0.4919 0.5412 0.5412 0.9950 0.9950 1.0750 1.0750 1.1552 1.1552 4.5134 4.5134 7.2115 7.2115 k = 0.2237 0.5000-0.0000 ( 4938 PWs) bands (ev): -13.0586 -13.0586 -12.5594 -12.5594 -12.0564 -12.0564 -10.6440 -10.6440 -5.9439 -5.9439 -5.3426 -5.3426 -4.5478 -4.5478 -3.8561 -3.8561 -3.5418 -3.5418 -2.8544 -2.8544 -1.1322 -1.1322 -0.9696 -0.9696 -0.7734 -0.7734 -0.4762 -0.4762 0.0142 0.0142 0.1880 0.1880 0.4731 0.4731 0.5112 0.5112 0.9983 0.9983 1.0845 1.0845 1.1440 1.1440 4.4637 4.4637 7.3178 7.3178 k = 0.2368 0.5000-0.0000 ( 4938 PWs) bands (ev): -13.0567 -13.0567 -12.5577 -12.5577 -12.0559 -12.0559 -10.6425 -10.6425 -5.9427 -5.9427 -5.3343 -5.3343 -4.5470 -4.5470 -3.8508 -3.8508 -3.5173 -3.5173 -2.8261 -2.8261 -1.1688 -1.1688 -0.9680 -0.9680 -0.8153 -0.8153 -0.4602 -0.4602 -0.0306 -0.0306 0.1678 0.1678 0.4406 0.4406 0.4867 0.4867 1.0063 1.0063 1.0941 1.0941 1.1330 1.1330 4.4154 4.4154 7.4252 7.4252 k = 0.2500 0.5000-0.0000 ( 4934 PWs) bands (ev): -13.0548 -13.0548 -12.5560 -12.5560 -12.0555 -12.0555 -10.6409 -10.6409 -5.9414 -5.9414 -5.3258 -5.3258 -4.5463 -4.5463 -3.8453 -3.8453 -3.4926 -3.4926 -2.7953 -2.7953 -1.2069 -1.2069 -0.9664 -0.9664 -0.8571 -0.8571 -0.4433 -0.4433 -0.0744 -0.0744 0.1475 0.1475 0.3949 0.3949 0.4690 0.4690 1.0176 1.0176 1.1031 1.1031 1.1227 1.1227 4.3687 4.3687 7.5329 7.5329 k = 0.2632 0.5000-0.0000 ( 4930 PWs) bands (ev): -13.0530 -13.0530 -12.5543 -12.5543 -12.0551 -12.0551 -10.6394 -10.6394 -5.9402 -5.9402 -5.3174 -5.3174 -4.5457 -4.5457 -3.8396 -3.8396 -3.4677 -3.4677 -2.7619 -2.7619 -1.2463 -1.2463 -0.9654 -0.9654 -0.8982 -0.8982 -0.4257 -0.4257 -0.1168 -0.1168 0.1269 0.1269 0.3425 0.3425 0.4531 0.4531 1.0311 1.0311 1.1065 1.1065 1.1183 1.1183 4.3238 4.3238 7.6402 7.6402 k = 0.2763 0.5000-0.0000 ( 4928 PWs) bands (ev): -13.0511 -13.0511 -12.5526 -12.5526 -12.0547 -12.0547 -10.6379 -10.6379 -5.9389 -5.9389 -5.3090 -5.3090 -4.5450 -4.5450 -3.8338 -3.8338 -3.4430 -3.4430 -2.7258 -2.7258 -1.2867 -1.2867 -0.9678 -0.9678 -0.9359 -0.9359 -0.4073 -0.4073 -0.1576 -0.1576 0.1056 0.1056 0.2870 0.2870 0.4373 0.4373 1.0459 1.0459 1.0984 1.0984 1.1256 1.1256 4.2808 4.2808 7.7464 7.7464 k = 0.2895 0.5000-0.0000 ( 4936 PWs) bands (ev): -13.0492 -13.0492 -12.5509 -12.5509 -12.0542 -12.0542 -10.6364 -10.6364 -5.9377 -5.9377 -5.3007 -5.3007 -4.5444 -4.5444 -3.8278 -3.8278 -3.4184 -3.4184 -2.6870 -2.6870 -1.3279 -1.3279 -0.9909 -0.9909 -0.9529 -0.9529 -0.3882 -0.3882 -0.1964 -0.1964 0.0829 0.0829 0.2307 0.2307 0.4208 0.4208 1.0614 1.0614 1.0888 1.0888 1.1348 1.1348 4.2399 4.2399 7.8506 7.8506 k = 0.3026 0.5000-0.0000 ( 4940 PWs) bands (ev): -13.0474 -13.0474 -12.5493 -12.5493 -12.0538 -12.0538 -10.6349 -10.6349 -5.9366 -5.9366 -5.2926 -5.2926 -4.5439 -4.5439 -3.8219 -3.8219 -3.3942 -3.3942 -2.6455 -2.6455 -1.3694 -1.3694 -1.0301 -1.0301 -0.9538 -0.9538 -0.3686 -0.3686 -0.2332 -0.2332 0.0570 0.0570 0.1767 0.1767 0.4036 0.4036 1.0741 1.0741 1.0824 1.0824 1.1440 1.1440 4.2012 4.2012 7.9521 7.9521 k = 0.3158 0.5000-0.0000 ( 4944 PWs) bands (ev): -13.0457 -13.0457 -12.5477 -12.5477 -12.0534 -12.0534 -10.6335 -10.6335 -5.9355 -5.9355 -5.2847 -5.2847 -4.5434 -4.5434 -3.8159 -3.8159 -3.3704 -3.3704 -2.6012 -2.6012 -1.4111 -1.4111 -1.0715 -1.0715 -0.9527 -0.9527 -0.3486 -0.3486 -0.2677 -0.2677 0.0244 0.0244 0.1295 0.1295 0.3857 0.3857 1.0684 1.0684 1.0946 1.0946 1.1530 1.1530 4.1647 4.1647 8.0501 8.0501 k = 0.3289 0.5000-0.0000 ( 4940 PWs) bands (ev): -13.0440 -13.0440 -12.5461 -12.5461 -12.0531 -12.0531 -10.6321 -10.6321 -5.9344 -5.9344 -5.2771 -5.2771 -4.5429 -4.5429 -3.8100 -3.8100 -3.3472 -3.3472 -2.5544 -2.5544 -1.4526 -1.4526 -1.1137 -1.1137 -0.9512 -0.9512 -0.3283 -0.3283 -0.2998 -0.2998 -0.0178 -0.0178 0.0930 0.0930 0.3668 0.3668 1.0598 1.0598 1.1099 1.1099 1.1618 1.1618 4.1305 4.1305 8.1437 8.1437 k = 0.3421 0.5000-0.0000 ( 4936 PWs) bands (ev): -13.0423 -13.0423 -12.5447 -12.5447 -12.0527 -12.0527 -10.6307 -10.6307 -5.9333 -5.9333 -5.2698 -5.2698 -4.5424 -4.5424 -3.8042 -3.8042 -3.3247 -3.3247 -2.5050 -2.5050 -1.4935 -1.4935 -1.1565 -1.1565 -0.9497 -0.9497 -0.3296 -0.3296 -0.3081 -0.3081 -0.0679 -0.0679 0.0667 0.0667 0.3472 0.3472 1.0516 1.0516 1.1249 1.1249 1.1702 1.1702 4.0986 4.0986 8.2322 8.2322 k = 0.3553 0.5000-0.0000 ( 4932 PWs) bands (ev): -13.0408 -13.0408 -12.5433 -12.5433 -12.0523 -12.0523 -10.6295 -10.6295 -5.9324 -5.9324 -5.2629 -5.2629 -4.5420 -4.5420 -3.7986 -3.7986 -3.3031 -3.3031 -2.4533 -2.4533 -1.5334 -1.5334 -1.2000 -1.2000 -0.9482 -0.9482 -0.3569 -0.3569 -0.2884 -0.2884 -0.1210 -0.1210 0.0469 0.0469 0.3269 0.3269 1.0440 1.0440 1.1391 1.1391 1.1781 1.1781 4.0692 4.0692 8.3146 8.3146 k = 0.3684 0.5000-0.0000 ( 4940 PWs) bands (ev): -13.0393 -13.0393 -12.5420 -12.5420 -12.0520 -12.0520 -10.6283 -10.6283 -5.9315 -5.9315 -5.2564 -5.2564 -4.5417 -4.5417 -3.7932 -3.7932 -3.2824 -3.2824 -2.3993 -2.3993 -1.5719 -1.5719 -1.2444 -1.2444 -0.9468 -0.9468 -0.3818 -0.3818 -0.2713 -0.2713 -0.1719 -0.1719 0.0312 0.0312 0.3059 0.3059 1.0369 1.0369 1.1525 1.1525 1.1855 1.1855 4.0423 4.0423 8.3904 8.3904 k = 0.3816 0.5000-0.0000 ( 4936 PWs) bands (ev): -13.0380 -13.0380 -12.5407 -12.5407 -12.0517 -12.0517 -10.6272 -10.6272 -5.9306 -5.9306 -5.2504 -5.2504 -4.5414 -4.5414 -3.7881 -3.7881 -3.2627 -3.2627 -2.3434 -2.3434 -1.6086 -1.6086 -1.2899 -1.2899 -0.9456 -0.9456 -0.4042 -0.4042 -0.2672 -0.2672 -0.2083 -0.2083 0.0185 0.0185 0.2843 0.2843 1.0305 1.0305 1.1649 1.1649 1.1925 1.1925 4.0178 4.0178 8.4588 8.4588 k = 0.3947 0.5000-0.0000 ( 4932 PWs) bands (ev): -13.0368 -13.0368 -12.5396 -12.5396 -12.0514 -12.0514 -10.6262 -10.6262 -5.9299 -5.9299 -5.2450 -5.2450 -4.5411 -4.5411 -3.7834 -3.7834 -3.2444 -3.2444 -2.2857 -2.2857 -1.6431 -1.6431 -1.3367 -1.3367 -0.9445 -0.9445 -0.4242 -0.4242 -0.2967 -0.2967 -0.2086 -0.2086 0.0084 0.0084 0.2623 0.2623 1.0248 1.0248 1.1761 1.1761 1.1988 1.1988 3.9958 3.9958 8.5194 8.5194 k = 0.4079 0.5000-0.0000 ( 4928 PWs) bands (ev): -13.0357 -13.0357 -12.5386 -12.5386 -12.0512 -12.0512 -10.6253 -10.6253 -5.9292 -5.9292 -5.2400 -5.2400 -4.5408 -4.5408 -3.7791 -3.7791 -3.2274 -3.2274 -2.2264 -2.2264 -1.6750 -1.6750 -1.3851 -1.3851 -0.9435 -0.9435 -0.4417 -0.4417 -0.3383 -0.3383 -0.1938 -0.1938 0.0009 0.0009 0.2400 0.2400 1.0197 1.0197 1.1862 1.1862 1.2047 1.2047 3.9763 3.9763 8.5720 8.5720 k = 0.4211 0.5000-0.0000 ( 4922 PWs) bands (ev): -13.0347 -13.0347 -12.5377 -12.5377 -12.0510 -12.0510 -10.6245 -10.6245 -5.9286 -5.9286 -5.2357 -5.2357 -4.5406 -4.5406 -3.7753 -3.7753 -3.2121 -3.2121 -2.1660 -2.1660 -1.7037 -1.7037 -1.4351 -1.4351 -0.9428 -0.9428 -0.4569 -0.4569 -0.3782 -0.3782 -0.1773 -0.1773 -0.0037 -0.0037 0.2177 0.2177 1.0153 1.0153 1.1948 1.1948 1.2099 1.2099 3.9594 3.9594 8.6167 8.6167 k = 0.4342 0.5000-0.0000 ( 4922 PWs) bands (ev): -13.0338 -13.0338 -12.5370 -12.5370 -12.0508 -12.0508 -10.6238 -10.6238 -5.9281 -5.9281 -5.2320 -5.2320 -4.5404 -4.5404 -3.7719 -3.7719 -3.1987 -3.1987 -2.1049 -2.1049 -1.7289 -1.7289 -1.4868 -1.4868 -0.9422 -0.9422 -0.4697 -0.4697 -0.4136 -0.4136 -0.1619 -0.1619 -0.0051 -0.0051 0.1956 0.1956 1.0116 1.0116 1.2021 1.2021 1.2146 1.2146 3.9451 3.9451 8.6534 8.6534 k = 0.4474 0.5000-0.0000 ( 4938 PWs) bands (ev): -13.0332 -13.0332 -12.5363 -12.5363 -12.0506 -12.0506 -10.6233 -10.6233 -5.9276 -5.9276 -5.2289 -5.2289 -4.5403 -4.5403 -3.7692 -3.7692 -3.1873 -3.1873 -2.0434 -2.0434 -1.7501 -1.7501 -1.5400 -1.5400 -0.9417 -0.9417 -0.4801 -0.4801 -0.4434 -0.4434 -0.1490 -0.1490 -0.0031 -0.0031 0.1741 0.1741 1.0086 1.0086 1.2079 1.2079 1.2186 1.2186 3.9333 3.9333 8.6827 8.6827 k = 0.4605 0.5000-0.0000 ( 4946 PWs) bands (ev): -13.0326 -13.0326 -12.5358 -12.5358 -12.0505 -12.0505 -10.6228 -10.6228 -5.9273 -5.9273 -5.2265 -5.2265 -4.5402 -4.5402 -3.7670 -3.7670 -3.1782 -3.1782 -1.9823 -1.9823 -1.7672 -1.7672 -1.5943 -1.5943 -0.9414 -0.9414 -0.4883 -0.4883 -0.4671 -0.4671 -0.1391 -0.1391 0.0020 0.0020 0.1541 0.1541 1.0062 1.0062 1.2122 1.2122 1.2220 1.2220 3.9242 3.9242 8.7050 8.7050 k = 0.4737 0.5000-0.0000 ( 4948 PWs) bands (ev): -13.0322 -13.0322 -12.5355 -12.5355 -12.0504 -12.0504 -10.6225 -10.6225 -5.9271 -5.9271 -5.2247 -5.2247 -4.5401 -4.5401 -3.7654 -3.7654 -3.1715 -3.1715 -1.9233 -1.9233 -1.7797 -1.7797 -1.6483 -1.6483 -0.9412 -0.9412 -0.4943 -0.4943 -0.4840 -0.4840 -0.1324 -0.1324 0.0092 0.0092 0.1367 0.1367 1.0045 1.0045 1.2152 1.2152 1.2247 1.2247 3.9177 3.9177 8.7205 8.7205 k = 0.4868 0.5000-0.0000 ( 4964 PWs) bands (ev): -13.0320 -13.0320 -12.5353 -12.5353 -12.0504 -12.0504 -10.6223 -10.6223 -5.9269 -5.9269 -5.2237 -5.2237 -4.5401 -4.5401 -3.7644 -3.7644 -3.1675 -3.1675 -1.8705 -1.8705 -1.7878 -1.7878 -1.6975 -1.6975 -0.9411 -0.9411 -0.4984 -0.4984 -0.4937 -0.4937 -0.1286 -0.1286 0.0159 0.0159 0.1241 0.1241 1.0035 1.0035 1.2169 1.2169 1.2263 1.2263 3.9137 3.9137 8.7297 8.7297 k = 0.5000 0.5000-0.0000 ( 4952 PWs) bands (ev): -13.0319 -13.0319 -12.5352 -12.5352 -12.0504 -12.0504 -10.6222 -10.6222 -5.9269 -5.9269 -5.2234 -5.2234 -4.5400 -4.5400 -3.7641 -3.7641 -3.1661 -3.1661 -1.8433 -1.8433 -1.7914 -1.7914 -1.7227 -1.7227 -0.9410 -0.9410 -0.5003 -0.5003 -0.4964 -0.4964 -0.1274 -0.1274 0.0187 0.0187 0.1193 0.1193 1.0032 1.0032 1.2174 1.2174 1.2268 1.2268 3.9124 3.9124 8.7327 8.7327 k = 0.5000 0.5000-0.0000 ( 4952 PWs) bands (ev): -13.0319 -13.0319 -12.5352 -12.5352 -12.0504 -12.0504 -10.6222 -10.6222 -5.9269 -5.9269 -5.2234 -5.2234 -4.5400 -4.5400 -3.7641 -3.7641 -3.1661 -3.1661 -1.8433 -1.8433 -1.7914 -1.7914 -1.7227 -1.7227 -0.9410 -0.9410 -0.5003 -0.5003 -0.4964 -0.4964 -0.1274 -0.1274 0.0187 0.0187 0.1193 0.1193 1.0032 1.0032 1.2174 1.2174 1.2268 1.2268 3.9124 3.9124 8.7327 8.7327 k = 0.4907 0.4907-0.0000 ( 4960 PWs) bands (ev): -13.0320 -13.0320 -12.5353 -12.5353 -12.0504 -12.0504 -10.6223 -10.6223 -5.9269 -5.9269 -5.2237 -5.2237 -4.5401 -4.5401 -3.7644 -3.7644 -3.1675 -3.1675 -1.8698 -1.8698 -1.7886 -1.7886 -1.6974 -1.6974 -0.9411 -0.9411 -0.4988 -0.4988 -0.4933 -0.4933 -0.1286 -0.1286 0.0159 0.0159 0.1240 0.1240 1.0035 1.0035 1.2168 1.2168 1.2263 1.2263 3.9137 3.9137 8.7297 8.7297 k = 0.4815 0.4815-0.0000 ( 4948 PWs) bands (ev): -13.0322 -13.0322 -12.5355 -12.5355 -12.0504 -12.0504 -10.6225 -10.6225 -5.9271 -5.9271 -5.2247 -5.2247 -4.5401 -4.5401 -3.7654 -3.7654 -3.1715 -3.1715 -1.9198 -1.9198 -1.7847 -1.7847 -1.6468 -1.6468 -0.9412 -0.9412 -0.4968 -0.4968 -0.4816 -0.4816 -0.1322 -0.1322 0.0090 0.0090 0.1366 0.1366 1.0045 1.0045 1.2147 1.2147 1.2251 1.2251 3.9176 3.9176 8.7206 8.7206 k = 0.4722 0.4722-0.0000 ( 4942 PWs) bands (ev): -13.0326 -13.0326 -12.5358 -12.5358 -12.0505 -12.0505 -10.6228 -10.6228 -5.9273 -5.9273 -5.2264 -5.2264 -4.5402 -4.5402 -3.7669 -3.7669 -3.1782 -3.1782 -1.9740 -1.9740 -1.7796 -1.7796 -1.5903 -1.5903 -0.9414 -0.9414 -0.4943 -0.4943 -0.4614 -0.4614 -0.1382 -0.1382 0.0010 0.0010 0.1542 0.1542 1.0062 1.0062 1.2104 1.2104 1.2240 1.2240 3.9241 3.9241 8.7053 8.7053 k = 0.4630 0.4630-0.0000 ( 4938 PWs) bands (ev): -13.0332 -13.0332 -12.5363 -12.5363 -12.0507 -12.0507 -10.6232 -10.6232 -5.9276 -5.9276 -5.2288 -5.2288 -4.5403 -4.5403 -3.7691 -3.7691 -3.1874 -3.1874 -2.0280 -2.0280 -1.7729 -1.7729 -1.5328 -1.5328 -0.9418 -0.9418 -0.4910 -0.4910 -0.4334 -0.4334 -0.1466 -0.1466 -0.0060 -0.0060 0.1746 0.1746 1.0085 1.0085 1.2035 1.2035 1.2233 1.2233 3.9331 3.9331 8.6836 8.6836 k = 0.4537 0.4537-0.0000 ( 4934 PWs) bands (ev): -13.0339 -13.0339 -12.5370 -12.5370 -12.0508 -12.0508 -10.6238 -10.6238 -5.9280 -5.9280 -5.2319 -5.2319 -4.5404 -4.5404 -3.7719 -3.7719 -3.1990 -3.1990 -2.0802 -2.0802 -1.7644 -1.7644 -1.4760 -1.4760 -0.9423 -0.9423 -0.4868 -0.4868 -0.3979 -0.3979 -0.1568 -0.1568 -0.0111 -0.0111 0.1966 0.1966 1.0116 1.0116 1.1943 1.1943 1.2230 1.2230 3.9446 3.9446 8.6550 8.6550 k = 0.4444 0.4444-0.0000 ( 4924 PWs) bands (ev): -13.0347 -13.0347 -12.5377 -12.5377 -12.0511 -12.0511 -10.6245 -10.6245 -5.9285 -5.9285 -5.2355 -5.2355 -4.5405 -4.5405 -3.7753 -3.7753 -3.2130 -3.2130 -2.1300 -2.1300 -1.7542 -1.7542 -1.4206 -1.4206 -0.9430 -0.9430 -0.4816 -0.4816 -0.3560 -0.3560 -0.1680 -0.1680 -0.0140 -0.0140 0.2195 0.2195 1.0152 1.0152 1.1831 1.1831 1.2228 1.2228 3.9587 3.9587 8.6194 8.6194 k = 0.4352 0.4352-0.0000 ( 4926 PWs) bands (ev): -13.0358 -13.0358 -12.5386 -12.5386 -12.0513 -12.0513 -10.6252 -10.6252 -5.9291 -5.9291 -5.2397 -5.2397 -4.5407 -4.5407 -3.7792 -3.7792 -3.2289 -3.2289 -2.1768 -2.1768 -1.7423 -1.7423 -1.3670 -1.3670 -0.9439 -0.9439 -0.4757 -0.4757 -0.3097 -0.3097 -0.1781 -0.1781 -0.0149 -0.0149 0.2428 0.2428 1.0196 1.0196 1.1700 1.1700 1.2227 1.2227 3.9751 3.9751 8.5764 8.5764 k = 0.4259 0.4259-0.0000 ( 4924 PWs) bands (ev): -13.0370 -13.0370 -12.5397 -12.5397 -12.0517 -12.0517 -10.6261 -10.6261 -5.9297 -5.9297 -5.2445 -5.2445 -4.5408 -4.5408 -3.7835 -3.7835 -3.2467 -3.2467 -2.2204 -2.2204 -1.7288 -1.7288 -1.3153 -1.3153 -0.9451 -0.9451 -0.4689 -0.4689 -0.2657 -0.2657 -0.1808 -0.1808 -0.0138 -0.0138 0.2662 0.2662 1.0246 1.0246 1.1553 1.1553 1.2227 1.2227 3.9940 3.9940 8.5260 8.5260 k = 0.4167 0.4167-0.0000 ( 4928 PWs) bands (ev): -13.0384 -13.0384 -12.5408 -12.5408 -12.0521 -12.0521 -10.6271 -10.6271 -5.9304 -5.9304 -5.2498 -5.2498 -4.5410 -4.5410 -3.7884 -3.7884 -3.2660 -3.2660 -2.2608 -2.2608 -1.7137 -1.7137 -1.2654 -1.2654 -0.9466 -0.9466 -0.4613 -0.4613 -0.2444 -0.2444 -0.1559 -0.1559 -0.0111 -0.0111 0.2894 0.2894 1.0303 1.0303 1.1393 1.1393 1.2227 1.2227 4.0152 4.0152 8.4683 8.4683 k = 0.4074 0.4074-0.0000 ( 4932 PWs) bands (ev): -13.0400 -13.0400 -12.5421 -12.5421 -12.0526 -12.0526 -10.6281 -10.6281 -5.9311 -5.9311 -5.2555 -5.2555 -4.5411 -4.5411 -3.7936 -3.7936 -3.2865 -3.2865 -2.2978 -2.2978 -1.6972 -1.6972 -1.2172 -1.2172 -0.9484 -0.9484 -0.4530 -0.4530 -0.2479 -0.2479 -0.1028 -0.1028 -0.0064 -0.0064 0.3123 0.3123 1.0366 1.0366 1.1221 1.1221 1.2227 1.2227 4.0385 4.0385 8.4036 8.4036 k = 0.3981 0.3981-0.0000 ( 4932 PWs) bands (ev): -13.0417 -13.0417 -12.5435 -12.5435 -12.0532 -12.0532 -10.6292 -10.6292 -5.9318 -5.9318 -5.2616 -5.2616 -4.5413 -4.5413 -3.7992 -3.7992 -3.3078 -3.3078 -2.3315 -2.3315 -1.6794 -1.6794 -1.1705 -1.1705 -0.9505 -0.9505 -0.4440 -0.4440 -0.2585 -0.2585 -0.0432 -0.0432 0.0036 0.0036 0.3346 0.3346 1.0435 1.0435 1.1041 1.1041 1.2227 1.2227 4.0640 4.0640 8.3325 8.3325 k = 0.3889 0.3889-0.0000 ( 4936 PWs) bands (ev): -13.0436 -13.0436 -12.5451 -12.5451 -12.0539 -12.0539 -10.6303 -10.6303 -5.9326 -5.9326 -5.2681 -5.2681 -4.5413 -4.5413 -3.8051 -3.8051 -3.3296 -3.3296 -2.3620 -2.3620 -1.6603 -1.6603 -1.1251 -1.1251 -0.9529 -0.9529 -0.4343 -0.4343 -0.2706 -0.2706 -0.0085 -0.0085 0.0435 0.0435 0.3564 0.3564 1.0508 1.0508 1.0856 1.0856 1.2228 1.2228 4.0915 4.0915 8.2558 8.2558 k = 0.3796 0.3796-0.0000 ( 4930 PWs) bands (ev): -13.0457 -13.0457 -12.5467 -12.5467 -12.0547 -12.0547 -10.6316 -10.6316 -5.9334 -5.9334 -5.2748 -5.2748 -4.5414 -4.5414 -3.8111 -3.8111 -3.3516 -3.3516 -2.3896 -2.3896 -1.6401 -1.6401 -1.0807 -1.0807 -0.9555 -0.9555 -0.4242 -0.4242 -0.2825 -0.2825 0.0021 0.0021 0.1097 0.1097 0.3776 0.3776 1.0576 1.0576 1.0681 1.0681 1.2228 1.2228 4.1208 4.1208 8.1744 8.1744 k = 0.3704 0.3704-0.0000 ( 4930 PWs) bands (ev): -13.0480 -13.0480 -12.5484 -12.5484 -12.0557 -12.0557 -10.6328 -10.6328 -5.9341 -5.9341 -5.2818 -5.2818 -4.5414 -4.5414 -3.8173 -3.8173 -3.3734 -3.3734 -2.4142 -2.4142 -1.6187 -1.6187 -1.0374 -1.0374 -0.9584 -0.9584 -0.4136 -0.4136 -0.2936 -0.2936 0.0101 0.0101 0.1789 0.1789 0.3982 0.3982 1.0472 1.0472 1.0685 1.0685 1.2229 1.2229 4.1517 4.1517 8.0896 8.0896 k = 0.3611 0.3611-0.0000 ( 4938 PWs) bands (ev): -13.0506 -13.0506 -12.5503 -12.5503 -12.0567 -12.0567 -10.6341 -10.6341 -5.9349 -5.9349 -5.2888 -5.2888 -4.5413 -4.5413 -3.8235 -3.8235 -3.3947 -3.3947 -2.4362 -2.4362 -1.5965 -1.5965 -0.9960 -0.9960 -0.9604 -0.9604 -0.4028 -0.4028 -0.3036 -0.3036 0.0179 0.0179 0.2467 0.2467 0.4185 0.4185 1.0300 1.0300 1.0769 1.0769 1.2230 1.2230 4.1839 4.1839 8.0025 8.0025 k = 0.3519 0.3519-0.0000 ( 4940 PWs) bands (ev): -13.0532 -13.0532 -12.5522 -12.5522 -12.0579 -12.0579 -10.6354 -10.6354 -5.9356 -5.9356 -5.2959 -5.2959 -4.5412 -4.5412 -3.8296 -3.8296 -3.4153 -3.4153 -2.4557 -2.4557 -1.5733 -1.5733 -0.9718 -0.9718 -0.9461 -0.9461 -0.3922 -0.3922 -0.3118 -0.3118 0.0261 0.0261 0.3105 0.3105 0.4390 0.4390 1.0140 1.0140 1.0859 1.0859 1.2232 1.2232 4.2170 4.2170 7.9146 7.9146 k = 0.3426 0.3426-0.0000 ( 4944 PWs) bands (ev): -13.0561 -13.0561 -12.5543 -12.5543 -12.0593 -12.0593 -10.6366 -10.6366 -5.9362 -5.9362 -5.3030 -5.3030 -4.5410 -4.5410 -3.8356 -3.8356 -3.4349 -3.4349 -2.4729 -2.4729 -1.5494 -1.5494 -0.9733 -0.9733 -0.9070 -0.9070 -0.3823 -0.3823 -0.3176 -0.3176 0.0347 0.0347 0.3674 0.3674 0.4610 0.4610 1.0003 1.0003 1.0951 1.0951 1.2233 1.2233 4.2506 4.2506 7.8272 7.8272 k = 0.3333 0.3333-0.0000 ( 4944 PWs) bands (ev): -13.0592 -13.0592 -12.5564 -12.5564 -12.0608 -12.0608 -10.6379 -10.6379 -5.9368 -5.9368 -5.3100 -5.3100 -4.5407 -4.5407 -3.8412 -3.8412 -3.4534 -3.4534 -2.4879 -2.4879 -1.5248 -1.5248 -0.9777 -0.9777 -0.8661 -0.8661 -0.3742 -0.3742 -0.3202 -0.3202 0.0436 0.0436 0.4133 0.4133 0.4870 0.4870 0.9900 0.9900 1.1043 1.1043 1.2234 1.2234 4.2841 4.2841 7.7419 7.7419 k = 0.3241 0.3241-0.0000 ( 4940 PWs) bands (ev): -13.0624 -13.0624 -12.5586 -12.5586 -12.0625 -12.0625 -10.6392 -10.6392 -5.9373 -5.9373 -5.3168 -5.3168 -4.5403 -4.5403 -3.8465 -3.8465 -3.4707 -3.4707 -2.5008 -2.5008 -1.4997 -1.4997 -0.9828 -0.9828 -0.8253 -0.8253 -0.3689 -0.3689 -0.3181 -0.3181 0.0530 0.0530 0.4456 0.4456 0.5179 0.5179 0.9841 0.9841 1.1135 1.1135 1.2236 1.2236 4.3169 4.3169 7.6603 7.6603 k = 0.3148 0.3148-0.0000 ( 4936 PWs) bands (ev): -13.0659 -13.0659 -12.5608 -12.5608 -12.0643 -12.0643 -10.6404 -10.6404 -5.9377 -5.9377 -5.3234 -5.3234 -4.5399 -4.5399 -3.8512 -3.8512 -3.4866 -3.4866 -2.5119 -2.5119 -1.4741 -1.4741 -0.9885 -0.9885 -0.7852 -0.7852 -0.3667 -0.3667 -0.3115 -0.3115 0.0626 0.0626 0.4674 0.4674 0.5490 0.5490 0.9838 0.9838 1.1224 1.1224 1.2238 1.2238 4.3481 4.3481 7.5841 7.5841 k = 0.3056 0.3056-0.0000 ( 4940 PWs) bands (ev): -13.0695 -13.0695 -12.5632 -12.5632 -12.0663 -12.0663 -10.6416 -10.6416 -5.9380 -5.9380 -5.3298 -5.3298 -4.5393 -4.5393 -3.8554 -3.8554 -3.5011 -3.5011 -2.5211 -2.5211 -1.4481 -1.4481 -0.9946 -0.9946 -0.7458 -0.7458 -0.3662 -0.3662 -0.3014 -0.3014 0.0726 0.0726 0.4836 0.4836 0.5747 0.5747 0.9894 0.9894 1.1311 1.1311 1.2240 1.2240 4.3768 4.3768 7.5151 7.5151 k = 0.2963 0.2963-0.0000 ( 4934 PWs) bands (ev): -13.0733 -13.0733 -12.5656 -12.5656 -12.0685 -12.0685 -10.6428 -10.6428 -5.9382 -5.9382 -5.3357 -5.3357 -4.5386 -4.5386 -3.8588 -3.8588 -3.5142 -3.5142 -2.5285 -2.5285 -1.4218 -1.4218 -1.0011 -1.0011 -0.7074 -0.7074 -0.3663 -0.3663 -0.2893 -0.2893 0.0829 0.0829 0.4966 0.4966 0.5927 0.5927 1.0005 1.0005 1.1392 1.1392 1.2243 1.2243 4.4018 4.4018 7.4550 7.4550 k = 0.2870 0.2870-0.0000 ( 4946 PWs) bands (ev): -13.0773 -13.0773 -12.5680 -12.5680 -12.0708 -12.0708 -10.6438 -10.6438 -5.9383 -5.9383 -5.3413 -5.3413 -4.5379 -4.5379 -3.8614 -3.8614 -3.5257 -3.5257 -2.5343 -2.5343 -1.3954 -1.3954 -1.0081 -1.0081 -0.6703 -0.6703 -0.3659 -0.3659 -0.2761 -0.2761 0.0934 0.0934 0.5074 0.5074 0.6033 0.6033 1.0157 1.0157 1.1468 1.1468 1.2245 1.2245 4.4222 4.4222 7.4057 7.4057 k = 0.2778 0.2778-0.0000 ( 4944 PWs) bands (ev): -13.0814 -13.0814 -12.5705 -12.5705 -12.0734 -12.0734 -10.6449 -10.6449 -5.9382 -5.9382 -5.3464 -5.3464 -4.5370 -4.5370 -3.8632 -3.8632 -3.5359 -3.5359 -2.5383 -2.5383 -1.3690 -1.3690 -1.0153 -1.0153 -0.6347 -0.6347 -0.3647 -0.3647 -0.2622 -0.2622 0.1041 0.1041 0.5164 0.5164 0.6081 0.6081 1.0328 1.0328 1.1537 1.1537 1.2248 1.2248 4.4368 4.4368 7.3688 7.3688 k = 0.2685 0.2685-0.0000 ( 4942 PWs) bands (ev): -13.0857 -13.0857 -12.5730 -12.5730 -12.0760 -12.0760 -10.6458 -10.6458 -5.9380 -5.9380 -5.3510 -5.3510 -4.5360 -4.5360 -3.8641 -3.8641 -3.5446 -3.5446 -2.5407 -2.5407 -1.3425 -1.3425 -1.0228 -1.0228 -0.6010 -0.6010 -0.3625 -0.3625 -0.2480 -0.2480 0.1149 0.1149 0.5238 0.5238 0.6090 0.6090 1.0498 1.0498 1.1598 1.1598 1.2251 1.2251 4.4446 4.4446 7.3457 7.3457 k = 0.2593 0.2593-0.0000 ( 4934 PWs) bands (ev): -13.0900 -13.0900 -12.5755 -12.5755 -12.0789 -12.0789 -10.6467 -10.6467 -5.9377 -5.9377 -5.3551 -5.3551 -4.5348 -4.5348 -3.8641 -3.8641 -3.5518 -3.5518 -2.5414 -2.5414 -1.3163 -1.3163 -1.0306 -1.0306 -0.5696 -0.5696 -0.3591 -0.3591 -0.2336 -0.2336 0.1259 0.1259 0.5296 0.5296 0.6079 0.6079 1.0650 1.0650 1.1649 1.1649 1.2255 1.2255 4.4450 4.4450 7.3376 7.3376 k = 0.2500 0.2500-0.0000 ( 4926 PWs) bands (ev): -13.0946 -13.0945 -12.5780 -12.5780 -12.0819 -12.0819 -10.6476 -10.6476 -5.9372 -5.9372 -5.3587 -5.3587 -4.5336 -4.5336 -3.8631 -3.8631 -3.5576 -3.5576 -2.5405 -2.5405 -1.2904 -1.2904 -1.0385 -1.0385 -0.5407 -0.5407 -0.3544 -0.3544 -0.2191 -0.2191 0.1370 0.1370 0.5339 0.5339 0.6062 0.6062 1.0771 1.0771 1.1689 1.1689 1.2258 1.2258 4.4374 4.4374 7.3452 7.3452 k = 0.2407 0.2407-0.0000 ( 4938 PWs) bands (ev): -13.0992 -13.0992 -12.5806 -12.5806 -12.0850 -12.0850 -10.6483 -10.6483 -5.9365 -5.9365 -5.3618 -5.3618 -4.5323 -4.5323 -3.8613 -3.8613 -3.5621 -3.5621 -2.5378 -2.5378 -1.2650 -1.2650 -1.0464 -1.0464 -0.5148 -0.5148 -0.3484 -0.3484 -0.2047 -0.2047 0.1481 0.1481 0.5367 0.5367 0.6049 0.6049 1.0854 1.0854 1.1716 1.1716 1.2262 1.2262 4.4218 4.4218 7.3687 7.3687 k = 0.2315 0.2315-0.0000 ( 4942 PWs) bands (ev): -13.1039 -13.1039 -12.5831 -12.5831 -12.0883 -12.0883 -10.6490 -10.6490 -5.9358 -5.9358 -5.3643 -5.3643 -4.5309 -4.5309 -3.8586 -3.8586 -3.5651 -3.5651 -2.5332 -2.5332 -1.2403 -1.2403 -1.0541 -1.0541 -0.4922 -0.4922 -0.3410 -0.3410 -0.1905 -0.1905 0.1592 0.1592 0.5382 0.5382 0.6044 0.6044 1.0896 1.0896 1.1730 1.1730 1.2265 1.2265 4.3985 4.3985 7.4079 7.4079 k = 0.2222 0.2222-0.0000 ( 4954 PWs) bands (ev): -13.1086 -13.1086 -12.5856 -12.5856 -12.0917 -12.0917 -10.6495 -10.6495 -5.9349 -5.9349 -5.3664 -5.3664 -4.5293 -4.5293 -3.8551 -3.8551 -3.5668 -3.5668 -2.5269 -2.5269 -1.2166 -1.2166 -1.0613 -1.0613 -0.4733 -0.4733 -0.3323 -0.3323 -0.1765 -0.1765 0.1703 0.1703 0.5386 0.5386 0.6049 0.6049 1.0897 1.0897 1.1729 1.1729 1.2268 1.2268 4.3683 4.3683 7.4621 7.4621 k = 0.2130 0.2130-0.0000 ( 4958 PWs) bands (ev): -13.1134 -13.1134 -12.5881 -12.5881 -12.0952 -12.0952 -10.6500 -10.6500 -5.9339 -5.9339 -5.3679 -5.3679 -4.5277 -4.5277 -3.8510 -3.8510 -3.5672 -3.5672 -2.5186 -2.5186 -1.1946 -1.1946 -1.0674 -1.0674 -0.4584 -0.4584 -0.3220 -0.3220 -0.1627 -0.1627 0.1813 0.1813 0.5382 0.5382 0.6061 0.6061 1.0857 1.0857 1.1714 1.1714 1.2272 1.2272 4.3320 4.3320 7.5301 7.5301 k = 0.2037 0.2037-0.0000 ( 4958 PWs) bands (ev): -13.1183 -13.1183 -12.5906 -12.5906 -12.0988 -12.0988 -10.6504 -10.6504 -5.9328 -5.9328 -5.3689 -5.3689 -4.5260 -4.5260 -3.8463 -3.8463 -3.5662 -3.5662 -2.5082 -2.5082 -1.1753 -1.1753 -1.0716 -1.0716 -0.4474 -0.4474 -0.3104 -0.3104 -0.1493 -0.1493 0.1921 0.1921 0.5368 0.5368 0.6077 0.6077 1.0782 1.0782 1.1688 1.1688 1.2276 1.2276 4.2908 4.2908 7.6106 7.6106 k = 0.1944 0.1944-0.0000 ( 4962 PWs) bands (ev): -13.1231 -13.1231 -12.5931 -12.5931 -12.1024 -12.1024 -10.6508 -10.6508 -5.9316 -5.9316 -5.3695 -5.3695 -4.5243 -4.5243 -3.8412 -3.8412 -3.5640 -3.5640 -2.4958 -2.4958 -1.1604 -1.1604 -1.0720 -1.0720 -0.4406 -0.4406 -0.2974 -0.2974 -0.1363 -0.1363 0.2028 0.2028 0.5345 0.5345 0.6092 0.6092 1.0680 1.0680 1.1652 1.1652 1.2279 1.2279 4.2458 4.2458 7.7020 7.7020 k = 0.1852 0.1852-0.0000 ( 4966 PWs) bands (ev): -13.1280 -13.1280 -12.5955 -12.5955 -12.1061 -12.1061 -10.6510 -10.6510 -5.9303 -5.9303 -5.3697 -5.3697 -4.5225 -4.5225 -3.8358 -3.8358 -3.5605 -3.5605 -2.4811 -2.4811 -1.1517 -1.1517 -1.0668 -1.0668 -0.4376 -0.4376 -0.2832 -0.2832 -0.1236 -0.1236 0.2132 0.2132 0.5308 0.5308 0.6098 0.6098 1.0561 1.0561 1.1608 1.1608 1.2283 1.2283 4.1981 4.1981 7.8026 7.8026 k = 0.1759 0.1759-0.0000 ( 4966 PWs) bands (ev): -13.1327 -13.1327 -12.5978 -12.5978 -12.1098 -12.1098 -10.6512 -10.6512 -5.9290 -5.9290 -5.3694 -5.3694 -4.5206 -4.5206 -3.8303 -3.8303 -3.5559 -3.5559 -2.4641 -2.4641 -1.1496 -1.1496 -1.0558 -1.0558 -0.4384 -0.4384 -0.2679 -0.2679 -0.1115 -0.1115 0.2234 0.2234 0.5250 0.5250 0.6086 0.6086 1.0442 1.0442 1.1557 1.1557 1.2288 1.2288 4.1488 4.1488 7.9106 7.9106 k = 0.1667 0.1667-0.0000 ( 4974 PWs) bands (ev): -13.1375 -13.1375 -12.6001 -12.6001 -12.1135 -12.1135 -10.6513 -10.6513 -5.9276 -5.9276 -5.3689 -5.3689 -4.5187 -4.5187 -3.8247 -3.8247 -3.5502 -3.5502 -2.4447 -2.4447 -1.1522 -1.1522 -1.0407 -1.0407 -0.4428 -0.4428 -0.2515 -0.2515 -0.0998 -0.0998 0.2331 0.2331 0.5166 0.5166 0.6047 0.6047 1.0340 1.0340 1.1501 1.1501 1.2292 1.2292 4.0988 4.0988 8.0242 8.0242 k = 0.1574 0.1574-0.0000 ( 4982 PWs) bands (ev): -13.1421 -13.1421 -12.6023 -12.6023 -12.1172 -12.1172 -10.6514 -10.6514 -5.9262 -5.9262 -5.3681 -5.3681 -4.5168 -4.5168 -3.8192 -3.8192 -3.5435 -3.5435 -2.4227 -2.4227 -1.1576 -1.1576 -1.0238 -1.0238 -0.4504 -0.4504 -0.2341 -0.2341 -0.0885 -0.0885 0.2424 0.2424 0.5046 0.5046 0.5976 0.5976 1.0272 1.0272 1.1440 1.1440 1.2297 1.2297 4.0489 4.0489 8.1417 8.1417 k = 0.1481 0.1481-0.0000 ( 4982 PWs) bands (ev): -13.1466 -13.1466 -12.6044 -12.6044 -12.1208 -12.1208 -10.6514 -10.6514 -5.9247 -5.9247 -5.3670 -5.3670 -4.5149 -4.5149 -3.8138 -3.8138 -3.5360 -3.5360 -2.3983 -2.3983 -1.1643 -1.1643 -1.0062 -1.0062 -0.4612 -0.4612 -0.2158 -0.2158 -0.0778 -0.0778 0.2512 0.2512 0.4878 0.4878 0.5873 0.5873 1.0252 1.0252 1.1376 1.1376 1.2302 1.2302 3.9999 3.9999 8.2609 8.2609 k = 0.1389 0.1389-0.0000 ( 4968 PWs) bands (ev): -13.1510 -13.1510 -12.6064 -12.6064 -12.1244 -12.1244 -10.6513 -10.6513 -5.9233 -5.9233 -5.3657 -5.3657 -4.5130 -4.5130 -3.8087 -3.8087 -3.5278 -3.5278 -2.3712 -2.3712 -1.1717 -1.1717 -0.9888 -0.9888 -0.4747 -0.4747 -0.1968 -0.1968 -0.0676 -0.0676 0.2592 0.2592 0.4652 0.4652 0.5747 0.5747 1.0285 1.0285 1.1310 1.1310 1.2307 1.2307 3.9522 3.9522 8.3801 8.3801 k = 0.1296 0.1296-0.0000 ( 4964 PWs) bands (ev): -13.1553 -13.1553 -12.6084 -12.6084 -12.1279 -12.1279 -10.6512 -10.6512 -5.9218 -5.9218 -5.3643 -5.3643 -4.5112 -4.5112 -3.8039 -3.8039 -3.5191 -3.5191 -2.3415 -2.3415 -1.1793 -1.1793 -0.9719 -0.9719 -0.4910 -0.4910 -0.1771 -0.1771 -0.0578 -0.0578 0.2663 0.2663 0.4367 0.4367 0.5608 0.5608 1.0369 1.0369 1.1244 1.1244 1.2312 1.2312 3.9063 3.9063 8.4971 8.4971 k = 0.1204 0.1204-0.0000 ( 4976 PWs) bands (ev): -13.1593 -13.1593 -12.6102 -12.6102 -12.1312 -12.1312 -10.6511 -10.6511 -5.9204 -5.9204 -5.3627 -5.3627 -4.5093 -4.5093 -3.7994 -3.7994 -3.5101 -3.5101 -2.3094 -2.3094 -1.1869 -1.1869 -0.9560 -0.9560 -0.5097 -0.5097 -0.1569 -0.1569 -0.0485 -0.0485 0.2718 0.2718 0.4031 0.4031 0.5465 0.5465 1.0495 1.0495 1.1179 1.1179 1.2318 1.2318 3.8626 3.8626 8.6096 8.6096 k = 0.1111 0.1111-0.0000 ( 4972 PWs) bands (ev): -13.1632 -13.1632 -12.6120 -12.6120 -12.1344 -12.1344 -10.6510 -10.6510 -5.9191 -5.9191 -5.3611 -5.3611 -4.5076 -4.5076 -3.7953 -3.7953 -3.5011 -3.5011 -2.2749 -2.2749 -1.1944 -1.1944 -0.9410 -0.9410 -0.5308 -0.5308 -0.1364 -0.1364 -0.0395 -0.0395 0.2746 0.2746 0.3669 0.3669 0.5320 0.5320 1.0653 1.0653 1.1117 1.1117 1.2324 1.2324 3.8213 3.8213 8.7146 8.7146 k = 0.1019 0.1019-0.0000 ( 4968 PWs) bands (ev): -13.1668 -13.1668 -12.6136 -12.6136 -12.1375 -12.1375 -10.6508 -10.6508 -5.9178 -5.9178 -5.3595 -5.3595 -4.5059 -4.5059 -3.7915 -3.7915 -3.4921 -3.4921 -2.2382 -2.2382 -1.2016 -1.2016 -0.9274 -0.9274 -0.5541 -0.5541 -0.1160 -0.1160 -0.0306 -0.0306 0.2704 0.2704 0.3343 0.3343 0.5174 0.5174 1.0827 1.0827 1.1063 1.1063 1.2330 1.2330 3.7827 3.7827 8.8066 8.8066 k = 0.0926 0.0926-0.0000 ( 4972 PWs) bands (ev): -13.1702 -13.1702 -12.6151 -12.6151 -12.1403 -12.1403 -10.6506 -10.6506 -5.9166 -5.9166 -5.3579 -5.3579 -4.5043 -4.5043 -3.7881 -3.7881 -3.4833 -3.4833 -2.1997 -2.1997 -1.2085 -1.2085 -0.9152 -0.9152 -0.5794 -0.5794 -0.0963 -0.0963 -0.0215 -0.0215 0.2500 0.2500 0.3159 0.3159 0.5026 0.5026 1.0948 1.0948 1.1078 1.1078 1.2336 1.2336 3.7469 3.7469 8.8703 8.8703 k = 0.0833 0.0833-0.0000 ( 4964 PWs) bands (ev): -13.1733 -13.1733 -12.6165 -12.6165 -12.1430 -12.1430 -10.6504 -10.6504 -5.9154 -5.9154 -5.3563 -5.3563 -4.5028 -4.5028 -3.7851 -3.7851 -3.4750 -3.4750 -2.1599 -2.1599 -1.2149 -1.2149 -0.9046 -0.9046 -0.6062 -0.6062 -0.0782 -0.0782 -0.0114 -0.0114 0.2160 0.2160 0.3106 0.3106 0.4878 0.4878 1.0922 1.0922 1.1249 1.1249 1.2343 1.2343 3.7141 3.7141 8.8843 8.8843 k = 0.0741 0.0741-0.0000 ( 4960 PWs) bands (ev): -13.1762 -13.1762 -12.6177 -12.6177 -12.1454 -12.1454 -10.6502 -10.6502 -5.9144 -5.9144 -5.3548 -5.3548 -4.5014 -4.5014 -3.7823 -3.7823 -3.4672 -3.4672 -2.1192 -2.1192 -1.2209 -1.2209 -0.8960 -0.8960 -0.6342 -0.6342 -0.0631 -0.0631 0.0006 0.0006 0.1793 0.1793 0.3093 0.3093 0.4733 0.4733 1.0877 1.0877 1.1438 1.1438 1.2351 1.2351 3.6844 3.6844 8.8657 8.8657 k = 0.0648 0.0648-0.0000 ( 4960 PWs) bands (ev): -13.1787 -13.1787 -12.6188 -12.6188 -12.1476 -12.1476 -10.6500 -10.6500 -5.9135 -5.9135 -5.3534 -5.3534 -4.5002 -4.5002 -3.7800 -3.7800 -3.4601 -3.4601 -2.0785 -2.0785 -1.2263 -1.2263 -0.8896 -0.8896 -0.6624 -0.6624 -0.0522 -0.0522 0.0154 0.0154 0.1447 0.1447 0.3079 0.3079 0.4593 0.4593 1.0834 1.0834 1.1620 1.1620 1.2360 1.2360 3.6580 3.6580 8.8388 8.8388 k = 0.0556 0.0556-0.0000 ( 4958 PWs) bands (ev): -13.1810 -13.1810 -12.6198 -12.6198 -12.1495 -12.1495 -10.6498 -10.6498 -5.9126 -5.9126 -5.3522 -5.3522 -4.4991 -4.4991 -3.7780 -3.7780 -3.4538 -3.4538 -2.0387 -2.0387 -1.2312 -1.2312 -0.8859 -0.8859 -0.6895 -0.6895 -0.0459 -0.0459 0.0327 0.0327 0.1144 0.1144 0.3052 0.3052 0.4465 0.4465 1.0797 1.0797 1.1785 1.1785 1.2372 1.2372 3.6348 3.6348 8.8118 8.8118 k = 0.0463 0.0463-0.0000 ( 4962 PWs) bands (ev): -13.1829 -13.1829 -12.6206 -12.6206 -12.1512 -12.1512 -10.6497 -10.6497 -5.9119 -5.9119 -5.3511 -5.3511 -4.4981 -4.4981 -3.7762 -3.7762 -3.4483 -3.4483 -2.0010 -2.0010 -1.2355 -1.2355 -0.8854 -0.8854 -0.7141 -0.7141 -0.0437 -0.0437 0.0515 0.0515 0.0900 0.0900 0.3005 0.3005 0.4353 0.4353 1.0764 1.0764 1.1927 1.1927 1.2387 1.2387 3.6150 3.6150 8.7875 8.7875 k = 0.0370 0.0370-0.0000 ( 4963 PWs) bands (ev): -13.1845 -13.1845 -12.6213 -12.6213 -12.1525 -12.1525 -10.6495 -10.6495 -5.9113 -5.9113 -5.3502 -5.3502 -4.4973 -4.4973 -3.7749 -3.7749 -3.4438 -3.4438 -1.9668 -1.9668 -1.2391 -1.2391 -0.8882 -0.8882 -0.7345 -0.7345 -0.0449 -0.0449 0.0683 0.0683 0.0738 0.0738 0.2939 0.2939 0.4262 0.4262 1.0738 1.0738 1.2040 1.2040 1.2407 1.2407 3.5987 3.5987 8.7669 8.7669 k = 0.0278 0.0278-0.0000 ( 4977 PWs) bands (ev): -13.1857 -13.1857 -12.6218 -12.6218 -12.1536 -12.1536 -10.6494 -10.6494 -5.9108 -5.9108 -5.3494 -5.3494 -4.4967 -4.4967 -3.7738 -3.7738 -3.4402 -3.4402 -1.9377 -1.9377 -1.2420 -1.2420 -0.8939 -0.8939 -0.7496 -0.7496 -0.0482 -0.0482 0.0587 0.0587 0.0887 0.0887 0.2859 0.2859 0.4194 0.4194 1.0717 1.0717 1.2122 1.2122 1.2432 1.2432 3.5860 3.5860 8.7505 8.7505 k = 0.0185 0.0185-0.0000 ( 4975 PWs) bands (ev): -13.1866 -13.1866 -12.6222 -12.6222 -12.1544 -12.1544 -10.6493 -10.6493 -5.9105 -5.9105 -5.3489 -5.3489 -4.4962 -4.4962 -3.7730 -3.7730 -3.4376 -3.4376 -1.9153 -1.9153 -1.2442 -1.2442 -0.9006 -0.9006 -0.7594 -0.7594 -0.0520 -0.0520 0.0512 0.0512 0.1037 0.1037 0.2778 0.2778 0.4148 0.4148 1.0702 1.0702 1.2173 1.2173 1.2460 1.2460 3.5769 3.5769 8.7386 8.7386 k = 0.0093 0.0093-0.0000 ( 4975 PWs) bands (ev): -13.1872 -13.1872 -12.6224 -12.6224 -12.1549 -12.1549 -10.6493 -10.6493 -5.9103 -5.9103 -5.3486 -5.3486 -4.4960 -4.4960 -3.7726 -3.7726 -3.4360 -3.4360 -1.9011 -1.9011 -1.2455 -1.2455 -0.9059 -0.9059 -0.7647 -0.7647 -0.0550 -0.0550 0.0473 0.0473 0.1140 0.1140 0.2715 0.2715 0.4122 0.4122 1.0693 1.0693 1.2199 1.2199 1.2481 1.2481 3.5713 3.5713 8.7314 8.7314 k = 0.0000 0.0000 0.0000 ( 4969 PWs) bands (ev): -13.1873 -13.1873 -12.6225 -12.6225 -12.1550 -12.1550 -10.6493 -10.6493 -5.9102 -5.9102 -5.3485 -5.3485 -4.4959 -4.4959 -3.7724 -3.7724 -3.4355 -3.4355 -1.8963 -1.8963 -1.2460 -1.2460 -0.9079 -0.9079 -0.7664 -0.7664 -0.0561 -0.0561 0.0460 0.0460 0.1177 0.1177 0.2691 0.2691 0.4113 0.4113 1.0690 1.0690 1.2207 1.2207 1.2489 1.2489 3.5695 3.5695 8.7290 8.7290 k = 0.0000 0.0000 0.0000 ( 4969 PWs) bands (ev): -13.1873 -13.1873 -12.6225 -12.6225 -12.1550 -12.1550 -10.6493 -10.6493 -5.9102 -5.9102 -5.3485 -5.3485 -4.4959 -4.4959 -3.7724 -3.7724 -3.4355 -3.4355 -1.8963 -1.8963 -1.2460 -1.2460 -0.9079 -0.9079 -0.7664 -0.7664 -0.0561 -0.0561 0.0460 0.0460 0.1177 0.1177 0.2691 0.2691 0.4113 0.4113 1.0690 1.0690 1.2207 1.2207 1.2489 1.2489 3.5695 3.5695 8.7290 8.7290 k = 0.0000 0.0000 0.0132 ( 4977 PWs) bands (ev): -13.1867 -13.1867 -12.6235 -12.6235 -12.1549 -12.1549 -10.6492 -10.6492 -5.9095 -5.9095 -5.3485 -5.3485 -4.4952 -4.4952 -3.7724 -3.7724 -3.4355 -3.4355 -1.8968 -1.8968 -1.2489 -1.2489 -0.9075 -0.9075 -0.7658 -0.7658 -0.0564 -0.0564 0.0458 0.0458 0.1177 0.1177 0.2688 0.2688 0.4105 0.4105 1.0675 1.0675 1.2211 1.2211 1.2493 1.2493 3.5758 3.5758 8.7307 8.7307 k = 0.0000 0.0000 0.0264 ( 4965 PWs) bands (ev): -13.1848 -13.1848 -12.6263 -12.6263 -12.1546 -12.1546 -10.6489 -10.6489 -5.9073 -5.9073 -5.3485 -5.3485 -4.4930 -4.4930 -3.7725 -3.7725 -3.4355 -3.4355 -1.8984 -1.8984 -1.2575 -1.2575 -0.9062 -0.9062 -0.7640 -0.7640 -0.0573 -0.0573 0.0449 0.0449 0.1174 0.1174 0.2677 0.2677 0.4082 0.4082 1.0629 1.0629 1.2221 1.2221 1.2507 1.2507 3.5946 3.5946 8.7358 8.7358 k = 0.0000 0.0000 0.0396 ( 4965 PWs) bands (ev): -13.1817 -13.1817 -12.6310 -12.6310 -12.1542 -12.1542 -10.6484 -10.6484 -5.9037 -5.9037 -5.3485 -5.3485 -4.4894 -4.4894 -3.7726 -3.7726 -3.4355 -3.4355 -1.9012 -1.9012 -1.2715 -1.2715 -0.9039 -0.9039 -0.7611 -0.7611 -0.0588 -0.0588 0.0434 0.0434 0.1171 0.1171 0.2660 0.2660 0.4043 0.4043 1.0555 1.0555 1.2238 1.2238 1.2530 1.2530 3.6252 3.6252 8.7441 8.7441 k = 0.0000 0.0000 0.0528 ( 4949 PWs) bands (ev): -13.1774 -13.1774 -12.6374 -12.6374 -12.1535 -12.1535 -10.6477 -10.6477 -5.8989 -5.8989 -5.3485 -5.3485 -4.4845 -4.4845 -3.7728 -3.7728 -3.4355 -3.4355 -1.9051 -1.9051 -1.2906 -1.2906 -0.9008 -0.9008 -0.7571 -0.7571 -0.0610 -0.0610 0.0413 0.0413 0.1169 0.1169 0.2637 0.2637 0.3991 0.3991 1.0455 1.0455 1.2261 1.2261 1.2561 1.2561 3.6669 3.6669 8.7554 8.7554 k = 0.0000 0.0000 0.0660 ( 4957 PWs) bands (ev): -13.1719 -13.1719 -12.6456 -12.6456 -12.1527 -12.1527 -10.6468 -10.6468 -5.8928 -5.8928 -5.3485 -5.3485 -4.4782 -4.4782 -3.7730 -3.7730 -3.4355 -3.4355 -1.9104 -1.9104 -1.3140 -1.3140 -0.8967 -0.8967 -0.7520 -0.7520 -0.0638 -0.0638 0.0386 0.0386 0.1169 0.1169 0.2610 0.2610 0.3928 0.3928 1.0333 1.0333 1.2290 1.2290 1.2598 1.2598 3.7185 3.7185 8.7696 8.7696 k = 0.0000 0.0000 0.0792 ( 4941 PWs) bands (ev): -13.1652 -13.1652 -12.6553 -12.6553 -12.1519 -12.1519 -10.6458 -10.6458 -5.8858 -5.8858 -5.3485 -5.3485 -4.4707 -4.4707 -3.7733 -3.7733 -3.4355 -3.4355 -1.9171 -1.9171 -1.3409 -1.3409 -0.8919 -0.8919 -0.7460 -0.7460 -0.0674 -0.0674 0.0353 0.0353 0.1171 0.1171 0.2581 0.2581 0.3854 0.3854 1.0193 1.0193 1.2324 1.2324 1.2642 1.2642 3.7786 3.7786 8.7862 8.7862 k = 0.0000 0.0000 0.0923 ( 4945 PWs) bands (ev): -13.1575 -13.1575 -12.6664 -12.6664 -12.1509 -12.1509 -10.6447 -10.6447 -5.8779 -5.8779 -5.3486 -5.3486 -4.4620 -4.4620 -3.7735 -3.7735 -3.4355 -3.4355 -1.9254 -1.9254 -1.3704 -1.3704 -0.8863 -0.8863 -0.7391 -0.7391 -0.0717 -0.0717 0.0314 0.0314 0.1179 0.1179 0.2550 0.2550 0.3774 0.3774 1.0038 1.0038 1.2361 1.2361 1.2690 1.2690 3.8457 3.8457 8.8048 8.8048 k = 0.0000 0.0000 0.1055 ( 4944 PWs) bands (ev): -13.1487 -13.1487 -12.6788 -12.6788 -12.1499 -12.1499 -10.6435 -10.6435 -5.8693 -5.8693 -5.3486 -5.3486 -4.4523 -4.4523 -3.7738 -3.7738 -3.4355 -3.4355 -1.9354 -1.9354 -1.4015 -1.4015 -0.8800 -0.8800 -0.7315 -0.7315 -0.0768 -0.0768 0.0269 0.0269 0.1191 0.1191 0.2519 0.2519 0.3688 0.3688 0.9873 0.9873 1.2401 1.2401 1.2741 1.2741 3.9183 3.9183 8.8247 8.8247 k = 0.0000 0.0000 0.1187 ( 4944 PWs) bands (ev): -13.1390 -13.1390 -12.6922 -12.6922 -12.1489 -12.1489 -10.6423 -10.6423 -5.8603 -5.8603 -5.3486 -5.3486 -4.4418 -4.4418 -3.7742 -3.7742 -3.4355 -3.4355 -1.9474 -1.9474 -1.4329 -1.4329 -0.8732 -0.8732 -0.7232 -0.7232 -0.0826 -0.0826 0.0219 0.0219 0.1209 0.1209 0.2491 0.2491 0.3601 0.3601 0.9702 0.9702 1.2442 1.2442 1.2793 1.2793 3.9947 3.9947 8.8453 8.8453 k = 0.0000 0.0000 0.1319 ( 4944 PWs) bands (ev): -13.1284 -13.1284 -12.7066 -12.7066 -12.1479 -12.1479 -10.6410 -10.6410 -5.8511 -5.8511 -5.3487 -5.3487 -4.4305 -4.4305 -3.7745 -3.7745 -3.4356 -3.4356 -1.9612 -1.9612 -1.4637 -1.4637 -0.8660 -0.8660 -0.7146 -0.7146 -0.0890 -0.0890 0.0163 0.0163 0.1233 0.1233 0.2466 0.2466 0.3513 0.3513 0.9529 0.9529 1.2484 1.2484 1.2846 1.2846 4.0730 4.0730 8.8657 8.8657 k = 0.0000 0.0000 0.1451 ( 4948 PWs) bands (ev): -13.1172 -13.1172 -12.7217 -12.7217 -12.1469 -12.1469 -10.6397 -10.6397 -5.8419 -5.8419 -5.3487 -5.3487 -4.4189 -4.4189 -3.7748 -3.7748 -3.4356 -3.4356 -1.9769 -1.9769 -1.4929 -1.4929 -0.8586 -0.8586 -0.7058 -0.7058 -0.0959 -0.0959 0.0105 0.0105 0.1260 0.1260 0.2445 0.2445 0.3429 0.3429 0.9356 0.9356 1.2526 1.2526 1.2898 1.2898 4.1515 4.1515 8.8849 8.8849 k = 0.0000 0.0000 0.1583 ( 4944 PWs) bands (ev): -13.1053 -13.1053 -12.7372 -12.7372 -12.1459 -12.1459 -10.6385 -10.6385 -5.8330 -5.8330 -5.3487 -5.3487 -4.4070 -4.4070 -3.7751 -3.7751 -3.4356 -3.4356 -1.9941 -1.9941 -1.5195 -1.5195 -0.8512 -0.8512 -0.6969 -0.6969 -0.1031 -0.1031 0.0043 0.0043 0.1290 0.1290 0.2430 0.2430 0.3348 0.3348 0.9189 0.9189 1.2566 1.2566 1.2947 1.2947 4.2284 4.2284 8.9019 8.9019 k = 0.0000 0.0000 0.1715 ( 4956 PWs) bands (ev): -13.0931 -13.0931 -12.7528 -12.7528 -12.1451 -12.1451 -10.6373 -10.6373 -5.8245 -5.8245 -5.3488 -5.3488 -4.3954 -4.3954 -3.7754 -3.7754 -3.4356 -3.4356 -2.0123 -2.0123 -1.5431 -1.5431 -0.8439 -0.8439 -0.6883 -0.6883 -0.1103 -0.1103 -0.0019 -0.0019 0.1321 0.1321 0.2421 0.2421 0.3275 0.3275 0.9029 0.9029 1.2604 1.2604 1.2993 1.2993 4.3019 4.3019 8.9156 8.9156 k = 0.0000 0.0000 0.1847 ( 4956 PWs) bands (ev): -13.0808 -13.0808 -12.7682 -12.7682 -12.1443 -12.1443 -10.6363 -10.6363 -5.8167 -5.8167 -5.3488 -5.3488 -4.3842 -4.3842 -3.7757 -3.7757 -3.4356 -3.4356 -2.0309 -2.0309 -1.5633 -1.5633 -0.8370 -0.8370 -0.6801 -0.6801 -0.1173 -0.1173 -0.0080 -0.0080 0.1350 0.1350 0.2417 0.2417 0.3208 0.3208 0.8882 0.8882 1.2638 1.2638 1.3035 1.3035 4.3702 4.3702 8.9255 8.9255 k = 0.0000 0.0000 0.1979 ( 4956 PWs) bands (ev): -13.0688 -13.0688 -12.7830 -12.7830 -12.1437 -12.1437 -10.6353 -10.6353 -5.8097 -5.8097 -5.3488 -5.3488 -4.3739 -4.3739 -3.7759 -3.7759 -3.4356 -3.4356 -2.0489 -2.0489 -1.5800 -1.5800 -0.8307 -0.8307 -0.6726 -0.6726 -0.1238 -0.1238 -0.0137 -0.0137 0.1377 0.1377 0.2418 0.2418 0.3151 0.3151 0.8750 0.8750 1.2668 1.2668 1.3072 1.3072 4.4316 4.4316 8.9312 8.9312 k = 0.0000 0.0000 0.2111 ( 4932 PWs) bands (ev): -13.0575 -13.0575 -12.7967 -12.7967 -12.1431 -12.1431 -10.6345 -10.6345 -5.8038 -5.8038 -5.3488 -5.3488 -4.3649 -4.3649 -3.7761 -3.7761 -3.4356 -3.4356 -2.0653 -2.0653 -1.5933 -1.5933 -0.8252 -0.8252 -0.6660 -0.6660 -0.1296 -0.1296 -0.0189 -0.0189 0.1401 0.1401 0.2423 0.2423 0.3104 0.3104 0.8637 0.8637 1.2695 1.2695 1.3104 1.3104 4.4845 4.4845 8.9334 8.9334 k = 0.0000 0.0000 0.2243 ( 4948 PWs) bands (ev): -13.0474 -13.0474 -12.8086 -12.8086 -12.1427 -12.1427 -10.6339 -10.6339 -5.7991 -5.7991 -5.3489 -5.3489 -4.3574 -4.3574 -3.7763 -3.7763 -3.4356 -3.4356 -2.0793 -2.0793 -1.6034 -1.6034 -0.8207 -0.8207 -0.6606 -0.6606 -0.1344 -0.1344 -0.0232 -0.0232 0.1419 0.1419 0.2430 0.2430 0.3066 0.3066 0.8545 0.8545 1.2715 1.2715 1.3129 1.3129 4.5273 4.5273 8.9329 8.9329 k = 0.0000 0.0000 0.2375 ( 4940 PWs) bands (ev): -13.0394 -13.0394 -12.8180 -12.8180 -12.1423 -12.1423 -10.6334 -10.6334 -5.7956 -5.7956 -5.3489 -5.3489 -4.3519 -4.3519 -3.7764 -3.7764 -3.4356 -3.4356 -2.0899 -2.0899 -1.6105 -1.6105 -0.8173 -0.8173 -0.6566 -0.6566 -0.1380 -0.1380 -0.0264 -0.0264 0.1433 0.1433 0.2436 0.2436 0.3039 0.3039 0.8477 0.8477 1.2730 1.2730 1.3147 1.3147 4.5589 4.5589 8.9313 8.9313 k = 0.0000 0.0000 0.2507 ( 4944 PWs) bands (ev): -13.0342 -13.0342 -12.8241 -12.8241 -12.1422 -12.1422 -10.6331 -10.6331 -5.7935 -5.7935 -5.3489 -5.3489 -4.3484 -4.3484 -3.7765 -3.7765 -3.4356 -3.4356 -2.0966 -2.0966 -1.6146 -1.6146 -0.8152 -0.8152 -0.6542 -0.6542 -0.1403 -0.1403 -0.0285 -0.0285 0.1441 0.1441 0.2441 0.2441 0.3023 0.3023 0.8435 0.8435 1.2739 1.2739 1.3158 1.3158 4.5782 4.5782 8.9296 8.9296 k = 0.0000 0.0000 0.2639 ( 4936 PWs) bands (ev): -13.0324 -13.0324 -12.8262 -12.8262 -12.1421 -12.1421 -10.6330 -10.6330 -5.7928 -5.7928 -5.3489 -5.3489 -4.3473 -4.3473 -3.7765 -3.7765 -3.4356 -3.4356 -2.0989 -2.0989 -1.6160 -1.6160 -0.8145 -0.8145 -0.6533 -0.6533 -0.1410 -0.1410 -0.0292 -0.0292 0.1443 0.1443 0.2443 0.2443 0.3018 0.3018 0.8422 0.8422 1.2742 1.2742 1.3162 1.3162 4.5847 4.5847 8.9290 8.9290 k = 0.0000 0.0000 0.2639 ( 4936 PWs) bands (ev): -13.0324 -13.0324 -12.8262 -12.8262 -12.1421 -12.1421 -10.6330 -10.6330 -5.7928 -5.7928 -5.3489 -5.3489 -4.3473 -4.3473 -3.7765 -3.7765 -3.4356 -3.4356 -2.0989 -2.0989 -1.6160 -1.6160 -0.8145 -0.8145 -0.6533 -0.6533 -0.1410 -0.1410 -0.0292 -0.0292 0.1443 0.1443 0.2443 0.2443 0.3018 0.3018 0.8422 0.8422 1.2742 1.2742 1.3162 1.3162 4.5847 4.5847 8.9290 8.9290 k = 0.0000 0.0132 0.2639 ( 4948 PWs) bands (ev): -13.0322 -13.0322 -12.8261 -12.8261 -12.1420 -12.1420 -10.6331 -10.6331 -5.7928 -5.7928 -5.3490 -5.3490 -4.3473 -4.3473 -3.7767 -3.7767 -3.4361 -3.4361 -2.0988 -2.0988 -1.6229 -1.6229 -0.8108 -0.8108 -0.6503 -0.6503 -0.1413 -0.1413 -0.0294 -0.0294 0.1448 0.1448 0.2444 0.2444 0.3015 0.3015 0.8438 0.8438 1.2738 1.2738 1.3157 1.3157 4.5856 4.5856 8.9296 8.9296 k = 0.0000 0.0263 0.2639 ( 4950 PWs) bands (ev): -13.0317 -13.0317 -12.8257 -12.8257 -12.1416 -12.1416 -10.6332 -10.6332 -5.7930 -5.7930 -5.3493 -5.3493 -4.3475 -4.3475 -3.7771 -3.7771 -3.4377 -3.4377 -2.0986 -2.0986 -1.6428 -1.6428 -0.8001 -0.8001 -0.6411 -0.6411 -0.1421 -0.1421 -0.0302 -0.0302 0.1462 0.1462 0.2447 0.2447 0.3009 0.3009 0.8488 0.8488 1.2724 1.2724 1.3142 1.3142 4.5885 4.5885 8.9314 8.9314 k = 0.0000 0.0395 0.2639 ( 4952 PWs) bands (ev): -13.0309 -13.0309 -12.8250 -12.8250 -12.1409 -12.1409 -10.6334 -10.6334 -5.7933 -5.7933 -5.3499 -5.3499 -4.3477 -4.3477 -3.7779 -3.7779 -3.4402 -3.4402 -2.0983 -2.0983 -1.6743 -1.6743 -0.7843 -0.7843 -0.6260 -0.6260 -0.1436 -0.1436 -0.0313 -0.0313 0.1484 0.1484 0.2454 0.2454 0.3002 0.3002 0.8568 0.8568 1.2702 1.2702 1.3118 1.3118 4.5932 4.5932 8.9341 8.9341 k = 0.0000 0.0526 0.2639 ( 4960 PWs) bands (ev): -13.0298 -13.0298 -12.8241 -12.8241 -12.1400 -12.1400 -10.6337 -10.6337 -5.7938 -5.7938 -5.3506 -5.3506 -4.3481 -4.3481 -3.7790 -3.7790 -3.4438 -3.4438 -2.0978 -2.0978 -1.7150 -1.7150 -0.7653 -0.7653 -0.6058 -0.6058 -0.1459 -0.1459 -0.0325 -0.0325 0.1516 0.1516 0.2466 0.2466 0.2998 0.2998 0.8676 0.8676 1.2671 1.2671 1.3085 1.3085 4.5998 4.5998 8.9368 8.9368 k = 0.0000 0.0658 0.2639 ( 4964 PWs) bands (ev): -13.0283 -13.0283 -12.8229 -12.8229 -12.1388 -12.1388 -10.6341 -10.6341 -5.7943 -5.7943 -5.3516 -5.3516 -4.3486 -4.3486 -3.7804 -3.7804 -3.4483 -3.4483 -2.0973 -2.0973 -1.7629 -1.7629 -0.7445 -0.7445 -0.5815 -0.5815 -0.1492 -0.1492 -0.0335 -0.0335 0.1558 0.1558 0.2487 0.2487 0.3000 0.3000 0.8807 0.8807 1.2632 1.2632 1.3042 1.3042 4.6082 4.6082 8.9387 8.9387 k = 0.0000 0.0789 0.2639 ( 4966 PWs) bands (ev): -13.0266 -13.0266 -12.8215 -12.8215 -12.1374 -12.1374 -10.6345 -10.6345 -5.7950 -5.7950 -5.3528 -5.3528 -4.3492 -4.3492 -3.7821 -3.7821 -3.4537 -3.4537 -2.0966 -2.0966 -1.8160 -1.8160 -0.7228 -0.7228 -0.5551 -0.5551 -0.1537 -0.1537 -0.0339 -0.0339 0.1612 0.1612 0.2522 0.2522 0.3014 0.3014 0.8960 0.8960 1.2583 1.2583 1.2991 1.2991 4.6186 4.6186 8.9377 8.9377 k = 0.0000 0.0921 0.2639 ( 4962 PWs) bands (ev): -13.0246 -13.0246 -12.8199 -12.8199 -12.1358 -12.1358 -10.6351 -10.6351 -5.7958 -5.7958 -5.3541 -5.3541 -4.3499 -4.3499 -3.7841 -3.7841 -3.4599 -3.4599 -2.0959 -2.0959 -1.8728 -1.8728 -0.7004 -0.7004 -0.5287 -0.5287 -0.1597 -0.1597 -0.0335 -0.0335 0.1679 0.1679 0.2574 0.2574 0.3042 0.3042 0.9128 0.9128 1.2527 1.2527 1.2932 1.2932 4.6309 4.6309 8.9310 8.9310 k = 0.0000 0.1053 0.2639 ( 4970 PWs) bands (ev): -13.0223 -13.0223 -12.8180 -12.8180 -12.1339 -12.1339 -10.6357 -10.6357 -5.7967 -5.7967 -5.3557 -5.3557 -4.3506 -4.3506 -3.7864 -3.7864 -3.4669 -3.4669 -2.0952 -2.0952 -1.9319 -1.9319 -0.6774 -0.6774 -0.5044 -0.5044 -0.1671 -0.1671 -0.0322 -0.0322 0.1763 0.1763 0.2648 0.2648 0.3089 0.3089 0.9309 0.9309 1.2461 1.2461 1.2865 1.2865 4.6451 4.6451 8.9137 8.9137 k = 0.0000 0.1184 0.2639 ( 4974 PWs) bands (ev): -13.0197 -13.0197 -12.8159 -12.8159 -12.1318 -12.1318 -10.6364 -10.6364 -5.7977 -5.7977 -5.3575 -5.3575 -4.3515 -4.3515 -3.7891 -3.7891 -3.4745 -3.4745 -2.0945 -2.0945 -1.9923 -1.9923 -0.6538 -0.6538 -0.4836 -0.4836 -0.1759 -0.1759 -0.0298 -0.0298 0.1862 0.1862 0.2744 0.2744 0.3163 0.3163 0.9499 0.9499 1.2387 1.2387 1.2790 1.2790 4.6612 4.6612 8.8805 8.8805 k = 0.0000 0.1316 0.2639 ( 4970 PWs) bands (ev): -13.0169 -13.0169 -12.8136 -12.8136 -12.1295 -12.1295 -10.6371 -10.6371 -5.7988 -5.7988 -5.3595 -5.3595 -4.3525 -4.3525 -3.7921 -3.7921 -3.4828 -3.4828 -2.0947 -2.0947 -2.0524 -2.0524 -0.6298 -0.6298 -0.4675 -0.4675 -0.1860 -0.1860 -0.0262 -0.0262 0.1973 0.1973 0.2855 0.2855 0.3280 0.3280 0.9697 0.9697 1.2306 1.2306 1.2708 1.2708 4.6792 4.6792 8.8281 8.8281 k = 0.0000 0.1447 0.2639 ( 4966 PWs) bands (ev): -13.0139 -13.0139 -12.8112 -12.8112 -12.1270 -12.1270 -10.6379 -10.6379 -5.8001 -5.8001 -5.3616 -5.3616 -4.3535 -4.3535 -3.7954 -3.7954 -3.4916 -3.4916 -2.1186 -2.1186 -2.0886 -2.0886 -0.6058 -0.6058 -0.4563 -0.4563 -0.1973 -0.1973 -0.0216 -0.0216 0.2091 0.2091 0.2966 0.2966 0.3460 0.3460 0.9898 0.9898 1.2216 1.2216 1.2621 1.2621 4.6992 4.6992 8.7583 8.7583 k = 0.0000 0.1579 0.2639 ( 4970 PWs) bands (ev): -13.0107 -13.0107 -12.8085 -12.8085 -12.1244 -12.1244 -10.6388 -10.6388 -5.8014 -5.8014 -5.3640 -5.3640 -4.3546 -4.3546 -3.7991 -3.7991 -3.5009 -3.5009 -2.1773 -2.1773 -2.0896 -2.0896 -0.5825 -0.5825 -0.4493 -0.4493 -0.2097 -0.2097 -0.0160 -0.0160 0.2211 0.2211 0.3067 0.3067 0.3714 0.3714 1.0102 1.0102 1.2119 1.2119 1.2527 1.2527 4.7210 4.7210 8.6755 8.6755 k = 0.0000 0.1711 0.2639 ( 4966 PWs) bands (ev): -13.0072 -13.0072 -12.8057 -12.8057 -12.1216 -12.1216 -10.6397 -10.6397 -5.8028 -5.8028 -5.3665 -5.3665 -4.3558 -4.3558 -3.8031 -3.8031 -3.5106 -3.5106 -2.2366 -2.2366 -2.0888 -2.0888 -0.5617 -0.5617 -0.4446 -0.4446 -0.2229 -0.2229 -0.0094 -0.0094 0.2331 0.2331 0.3162 0.3162 0.4033 0.4033 1.0306 1.0306 1.2014 1.2014 1.2427 1.2427 4.7449 4.7449 8.5840 8.5840 k = 0.0000 0.1842 0.2639 ( 4968 PWs) bands (ev): -13.0037 -13.0037 -12.8028 -12.8028 -12.1186 -12.1186 -10.6407 -10.6407 -5.8044 -5.8044 -5.3691 -5.3691 -4.3571 -4.3571 -3.8073 -3.8073 -3.5207 -3.5207 -2.2947 -2.2947 -2.0878 -2.0878 -0.5460 -0.5460 -0.4391 -0.4391 -0.2367 -0.2367 -0.0018 -0.0018 0.2450 0.2450 0.3256 0.3256 0.4405 0.4405 1.0509 1.0509 1.1902 1.1902 1.2323 1.2323 4.7706 4.7706 8.4865 8.4865 k = 0.0000 0.1974 0.2639 ( 4970 PWs) bands (ev): -13.0000 -13.0000 -12.7998 -12.7998 -12.1155 -12.1155 -10.6417 -10.6417 -5.8060 -5.8060 -5.3719 -5.3719 -4.3584 -4.3584 -3.8119 -3.8119 -3.5312 -3.5312 -2.3512 -2.3512 -2.0868 -2.0868 -0.5387 -0.5387 -0.4288 -0.4288 -0.2510 -0.2510 0.0065 0.0065 0.2568 0.2568 0.3352 0.3352 0.4814 0.4814 1.0710 1.0710 1.1784 1.1784 1.2214 1.2214 4.7984 4.7984 8.3849 8.3849 k = 0.0000 0.2105 0.2639 ( 4968 PWs) bands (ev): -12.9962 -12.9962 -12.7966 -12.7966 -12.1124 -12.1124 -10.6428 -10.6428 -5.8077 -5.8077 -5.3748 -5.3748 -4.3597 -4.3597 -3.8167 -3.8167 -3.5420 -3.5420 -2.4057 -2.4057 -2.0857 -2.0857 -0.5411 -0.5411 -0.4120 -0.4120 -0.2656 -0.2656 0.0156 0.0156 0.2687 0.2687 0.3453 0.3453 0.5250 0.5250 1.0907 1.0907 1.1661 1.1661 1.2101 1.2101 4.8281 4.8281 8.2804 8.2804 k = 0.0000 0.2237 0.2639 ( 4976 PWs) bands (ev): -12.9923 -12.9923 -12.7934 -12.7934 -12.1091 -12.1091 -10.6439 -10.6439 -5.8095 -5.8095 -5.3779 -5.3779 -4.3611 -4.3611 -3.8217 -3.8217 -3.5531 -3.5531 -2.4580 -2.4580 -2.0846 -2.0846 -0.5511 -0.5511 -0.3902 -0.3902 -0.2804 -0.2804 0.0253 0.0253 0.2808 0.2808 0.3560 0.3560 0.5701 0.5701 1.1098 1.1098 1.1533 1.1533 1.1985 1.1985 4.8598 4.8598 8.1740 8.1740 k = 0.0000 0.2368 0.2639 ( 4980 PWs) bands (ev): -12.9883 -12.9883 -12.7901 -12.7901 -12.1058 -12.1058 -10.6450 -10.6450 -5.8113 -5.8113 -5.3810 -5.3810 -4.3626 -4.3626 -3.8270 -3.8270 -3.5645 -3.5645 -2.5077 -2.5077 -2.0836 -2.0836 -0.5660 -0.5660 -0.3658 -0.3658 -0.2952 -0.2952 0.0355 0.0355 0.2932 0.2932 0.3673 0.3673 0.6160 0.6160 1.1273 1.1273 1.1411 1.1411 1.1865 1.1865 4.8934 4.8934 8.0661 8.0661 k = 0.0000 0.2500 0.2639 ( 4972 PWs) bands (ev): -12.9843 -12.9843 -12.7868 -12.7868 -12.1024 -12.1024 -10.6462 -10.6462 -5.8132 -5.8132 -5.3841 -5.3841 -4.3640 -4.3640 -3.8323 -3.8323 -3.5762 -3.5762 -2.5549 -2.5549 -2.0826 -2.0826 -0.5839 -0.5839 -0.3408 -0.3408 -0.3093 -0.3093 0.0461 0.0461 0.3058 0.3058 0.3793 0.3793 0.6619 0.6619 1.1244 1.1244 1.1483 1.1483 1.1743 1.1743 4.9291 4.9291 7.9575 7.9575 k = 0.0000 0.2632 0.2639 ( 4972 PWs) bands (ev): -12.9804 -12.9804 -12.7835 -12.7835 -12.0990 -12.0990 -10.6473 -10.6473 -5.8151 -5.8151 -5.3874 -5.3874 -4.3655 -4.3655 -3.8378 -3.8378 -3.5882 -3.5882 -2.5992 -2.5992 -2.0816 -2.0816 -0.6037 -0.6037 -0.3289 -0.3289 -0.3099 -0.3099 0.0572 0.0572 0.3187 0.3187 0.3920 0.3920 0.7073 0.7073 1.1107 1.1107 1.1614 1.1614 1.1660 1.1660 4.9668 4.9668 7.8486 7.8486 k = 0.0000 0.2763 0.2639 ( 4966 PWs) bands (ev): -12.9764 -12.9764 -12.7802 -12.7802 -12.0956 -12.0956 -10.6485 -10.6485 -5.8170 -5.8170 -5.3906 -5.3906 -4.3670 -4.3670 -3.8433 -3.8433 -3.6003 -3.6003 -2.6407 -2.6407 -2.0807 -2.0807 -0.6245 -0.6245 -0.3415 -0.3415 -0.2862 -0.2862 0.0684 0.0684 0.3319 0.3319 0.4054 0.4054 0.7517 0.7517 1.0962 1.0962 1.1493 1.1493 1.1824 1.1824 5.0064 5.0064 7.7397 7.7397 k = 0.0000 0.2895 0.2639 ( 4960 PWs) bands (ev): -12.9725 -12.9725 -12.7770 -12.7770 -12.0923 -12.0923 -10.6496 -10.6496 -5.8190 -5.8190 -5.3938 -5.3938 -4.3685 -4.3685 -3.8488 -3.8488 -3.6127 -3.6127 -2.6791 -2.6791 -2.0799 -2.0799 -0.6457 -0.6457 -0.3555 -0.3555 -0.2616 -0.2616 0.0799 0.0799 0.3454 0.3454 0.4194 0.4194 0.7946 0.7946 1.0814 1.0814 1.1367 1.1367 1.1985 1.1985 5.0480 5.0480 7.6313 7.6313 k = 0.0000 0.3026 0.2639 ( 4956 PWs) bands (ev): -12.9687 -12.9687 -12.7738 -12.7738 -12.0890 -12.0890 -10.6507 -10.6507 -5.8210 -5.8210 -5.3971 -5.3971 -4.3700 -4.3700 -3.8543 -3.8543 -3.6252 -3.6252 -2.7146 -2.7146 -2.0791 -2.0791 -0.6669 -0.6669 -0.3694 -0.3694 -0.2377 -0.2377 0.0914 0.0914 0.3592 0.3592 0.4339 0.4339 0.8359 0.8359 1.0665 1.0665 1.1242 1.1242 1.2140 1.2140 5.0917 5.0917 7.5235 7.5235 k = 0.0000 0.3158 0.2639 ( 4952 PWs) bands (ev): -12.9649 -12.9649 -12.7706 -12.7706 -12.0857 -12.0857 -10.6518 -10.6518 -5.8229 -5.8229 -5.4002 -5.4002 -4.3714 -4.3714 -3.8596 -3.8596 -3.6378 -3.6378 -2.7470 -2.7470 -2.0783 -2.0783 -0.6879 -0.6879 -0.3829 -0.3829 -0.2151 -0.2151 0.1029 0.1029 0.3731 0.3731 0.4489 0.4489 0.8750 0.8750 1.0516 1.0516 1.1118 1.1118 1.2287 1.2287 5.1372 5.1372 7.4168 7.4168 k = 0.0000 0.3289 0.2639 ( 4964 PWs) bands (ev): -12.9613 -12.9613 -12.7676 -12.7676 -12.0826 -12.0826 -10.6529 -10.6529 -5.8248 -5.8248 -5.4033 -5.4033 -4.3728 -4.3728 -3.8649 -3.8649 -3.6503 -3.6503 -2.7765 -2.7765 -2.0777 -2.0777 -0.7083 -0.7083 -0.3959 -0.3959 -0.1938 -0.1938 0.1144 0.1144 0.3871 0.3871 0.4642 0.4642 0.9115 0.9115 1.0370 1.0370 1.0996 1.0996 1.2425 1.2425 5.1848 5.1848 7.3113 7.3113 k = 0.0000 0.3421 0.2639 ( 4964 PWs) bands (ev): -12.9579 -12.9579 -12.7647 -12.7647 -12.0796 -12.0796 -10.6540 -10.6540 -5.8267 -5.8267 -5.4063 -5.4063 -4.3742 -4.3742 -3.8699 -3.8699 -3.6627 -3.6627 -2.8030 -2.8030 -2.0770 -2.0770 -0.7279 -0.7279 -0.4083 -0.4083 -0.1741 -0.1741 0.1256 0.1256 0.4011 0.4011 0.4797 0.4797 0.9447 0.9447 1.0234 1.0234 1.0878 1.0878 1.2555 1.2555 5.2342 5.2342 7.2074 7.2074 k = 0.0000 0.3553 0.2639 ( 4954 PWs) bands (ev): -12.9547 -12.9547 -12.7620 -12.7620 -12.0768 -12.0768 -10.6549 -10.6549 -5.8285 -5.8285 -5.4092 -5.4092 -4.3755 -4.3755 -3.8746 -3.8746 -3.6748 -3.6748 -2.8268 -2.8268 -2.0765 -2.0765 -0.7464 -0.7464 -0.4199 -0.4199 -0.1561 -0.1561 0.1365 0.1365 0.4150 0.4150 0.4952 0.4952 0.9710 0.9710 1.0142 1.0142 1.0766 1.0766 1.2676 1.2676 5.2856 5.2856 7.1052 7.1052 k = 0.0000 0.3684 0.2639 ( 4958 PWs) bands (ev): -12.9516 -12.9516 -12.7594 -12.7594 -12.0741 -12.0741 -10.6559 -10.6559 -5.8302 -5.8302 -5.4119 -5.4119 -4.3768 -4.3768 -3.8791 -3.8791 -3.6866 -3.6866 -2.8478 -2.8478 -2.0760 -2.0760 -0.7639 -0.7639 -0.4308 -0.4308 -0.1397 -0.1397 0.1470 0.1470 0.4287 0.4287 0.5105 0.5105 0.9778 0.9778 1.0211 1.0211 1.0667 1.0667 1.2789 1.2789 5.3387 5.3387 7.0051 7.0051 k = 0.0000 0.3816 0.2639 ( 4966 PWs) bands (ev): -12.9488 -12.9488 -12.7570 -12.7570 -12.0716 -12.0716 -10.6568 -10.6568 -5.8319 -5.8319 -5.4144 -5.4144 -4.3779 -4.3779 -3.8833 -3.8833 -3.6978 -3.6978 -2.8663 -2.8663 -2.0756 -2.0756 -0.7800 -0.7800 -0.4409 -0.4409 -0.1250 -0.1250 0.1570 0.1570 0.4420 0.4420 0.5254 0.5254 0.9686 0.9686 1.0373 1.0373 1.0620 1.0620 1.2891 1.2891 5.3935 5.3935 6.9073 6.9073 k = 0.0000 0.3947 0.2639 ( 4966 PWs) bands (ev): -12.9462 -12.9462 -12.7548 -12.7548 -12.0693 -12.0693 -10.6576 -10.6576 -5.8334 -5.8334 -5.4167 -5.4167 -4.3790 -4.3790 -3.8872 -3.8872 -3.7083 -3.7083 -2.8823 -2.8823 -2.0752 -2.0752 -0.7948 -0.7948 -0.4501 -0.4501 -0.1119 -0.1119 0.1664 0.1664 0.4548 0.4548 0.5397 0.5397 0.9562 0.9562 1.0383 1.0383 1.0741 1.0741 1.2985 1.2985 5.4498 5.4498 6.8122 6.8122 k = 0.0000 0.4079 0.2639 ( 4970 PWs) bands (ev): -12.9439 -12.9439 -12.7528 -12.7528 -12.0672 -12.0672 -10.6583 -10.6583 -5.8347 -5.8347 -5.4188 -5.4188 -4.3800 -4.3800 -3.8906 -3.8906 -3.7180 -3.7180 -2.8960 -2.8960 -2.0749 -2.0749 -0.8080 -0.8080 -0.4583 -0.4583 -0.1006 -0.1006 0.1750 0.1750 0.4668 0.4668 0.5531 0.5531 0.9436 0.9436 1.0313 1.0313 1.0932 1.0932 1.3068 1.3068 5.5074 5.5074 6.7201 6.7201 k = 0.0000 0.4211 0.2639 ( 4970 PWs) bands (ev): -12.9418 -12.9418 -12.7511 -12.7511 -12.0654 -12.0654 -10.6589 -10.6589 -5.8360 -5.8360 -5.4207 -5.4207 -4.3808 -4.3808 -3.8936 -3.8936 -3.7267 -3.7267 -2.9076 -2.9076 -2.0746 -2.0746 -0.8196 -0.8196 -0.4655 -0.4655 -0.0908 -0.0908 0.1827 0.1827 0.4780 0.4780 0.5655 0.5655 0.9315 0.9315 1.0238 1.0238 1.1112 1.1112 1.3141 1.3141 5.5657 5.5657 6.6315 6.6315 k = 0.0000 0.4342 0.2639 ( 4968 PWs) bands (ev): -12.9401 -12.9401 -12.7496 -12.7496 -12.0638 -12.0638 -10.6595 -10.6595 -5.8370 -5.8370 -5.4223 -5.4223 -4.3816 -4.3816 -3.8962 -3.8962 -3.7343 -3.7343 -2.9172 -2.9172 -2.0744 -2.0744 -0.8296 -0.8296 -0.4717 -0.4717 -0.0826 -0.0826 0.1895 0.1895 0.4880 0.4880 0.5765 0.5765 0.9205 0.9205 1.0169 1.0169 1.1268 1.1268 1.3204 1.3204 5.6242 5.6242 6.5474 6.5474 k = 0.0000 0.4474 0.2639 ( 4960 PWs) bands (ev): -12.9386 -12.9386 -12.7484 -12.7484 -12.0625 -12.0625 -10.6599 -10.6599 -5.8379 -5.8379 -5.4237 -5.4237 -4.3822 -4.3822 -3.8984 -3.8984 -3.7406 -3.7406 -2.9248 -2.9248 -2.0742 -2.0742 -0.8378 -0.8378 -0.4768 -0.4768 -0.0760 -0.0760 0.1953 0.1953 0.4966 0.4966 0.5859 0.5859 0.9109 0.9109 1.0111 1.0111 1.1397 1.1397 1.3256 1.3256 5.6815 5.6815 6.4689 6.4689 k = 0.0000 0.4605 0.2639 ( 4958 PWs) bands (ev): -12.9375 -12.9375 -12.7474 -12.7474 -12.0615 -12.0615 -10.6603 -10.6603 -5.8386 -5.8386 -5.4247 -5.4247 -4.3827 -4.3827 -3.9001 -3.9001 -3.7457 -3.7457 -2.9307 -2.9307 -2.0741 -2.0741 -0.8442 -0.8442 -0.4808 -0.4808 -0.0709 -0.0709 0.1998 0.1998 0.5035 0.5035 0.5935 0.5935 0.9029 0.9029 1.0064 1.0064 1.1498 1.1498 1.3297 1.3297 5.7357 5.7357 6.3983 6.3983 k = 0.0000 0.4737 0.2639 ( 4954 PWs) bands (ev): -12.9366 -12.9366 -12.7467 -12.7467 -12.0607 -12.0607 -10.6606 -10.6606 -5.8391 -5.8391 -5.4255 -5.4255 -4.3831 -4.3831 -3.9013 -3.9013 -3.7493 -3.7493 -2.9348 -2.9348 -2.0740 -2.0740 -0.8489 -0.8489 -0.4837 -0.4837 -0.0673 -0.0673 0.2031 0.2031 0.5087 0.5087 0.5992 0.5992 0.8970 0.8970 1.0029 1.0029 1.1571 1.1571 1.3326 1.3326 5.7828 5.7828 6.3394 6.3394 k = 0.0000 0.4868 0.2639 ( 4952 PWs) bands (ev): -12.9362 -12.9362 -12.7463 -12.7463 -12.0603 -12.0603 -10.6607 -10.6607 -5.8394 -5.8394 -5.4259 -5.4259 -4.3833 -4.3833 -3.9020 -3.9020 -3.7516 -3.7516 -2.9372 -2.9372 -2.0739 -2.0739 -0.8517 -0.8517 -0.4855 -0.4855 -0.0651 -0.0651 0.2051 0.2051 0.5119 0.5119 0.6026 0.6026 0.8933 0.8933 1.0008 1.0008 1.1614 1.1614 1.3344 1.3344 5.8166 5.8166 6.2985 6.2985 k = 0.0000 0.5000 0.2639 ( 4972 PWs) bands (ev): -12.9360 -12.9360 -12.7461 -12.7461 -12.0601 -12.0601 -10.6608 -10.6608 -5.8395 -5.8395 -5.4261 -5.4261 -4.3834 -4.3834 -3.9023 -3.9023 -3.7523 -3.7523 -2.9380 -2.9380 -2.0739 -2.0739 -0.8526 -0.8526 -0.4860 -0.4860 -0.0644 -0.0644 0.2058 0.2058 0.5129 0.5129 0.6038 0.6038 0.8921 0.8921 1.0001 1.0001 1.1629 1.1629 1.3350 1.3350 5.8292 5.8292 6.2835 6.2835 k = 0.0000 0.5000 0.2639 ( 4972 PWs) bands (ev): -12.9360 -12.9360 -12.7461 -12.7461 -12.0601 -12.0601 -10.6608 -10.6608 -5.8395 -5.8395 -5.4261 -5.4261 -4.3834 -4.3834 -3.9023 -3.9023 -3.7523 -3.7523 -2.9380 -2.9380 -2.0739 -2.0739 -0.8526 -0.8526 -0.4860 -0.4860 -0.0644 -0.0644 0.2058 0.2058 0.5129 0.5129 0.6038 0.6038 0.8921 0.8921 1.0001 1.0001 1.1629 1.1629 1.3350 1.3350 5.8292 5.8292 6.2835 6.2835 k = 0.0132 0.5000 0.2639 ( 4968 PWs) bands (ev): -12.9359 -12.9359 -12.7460 -12.7460 -12.0601 -12.0601 -10.6607 -10.6607 -5.8395 -5.8395 -5.4258 -5.4258 -4.3834 -4.3834 -3.9021 -3.9021 -3.7514 -3.7514 -2.9374 -2.9374 -2.0737 -2.0737 -0.8528 -0.8528 -0.4863 -0.4863 -0.0655 -0.0655 0.2031 0.2031 0.5114 0.5114 0.6008 0.6008 0.8940 0.8940 1.0012 1.0012 1.1629 1.1629 1.3329 1.3329 5.8254 5.8254 6.2887 6.2887 k = 0.0263 0.5000 0.2639 ( 4960 PWs) bands (ev): -12.9357 -12.9357 -12.7458 -12.7458 -12.0601 -12.0601 -10.6605 -10.6605 -5.8393 -5.8393 -5.4248 -5.4248 -4.3833 -4.3833 -3.9017 -3.9017 -3.7488 -3.7488 -2.9355 -2.9355 -2.0729 -2.0729 -0.8534 -0.8534 -0.4873 -0.4873 -0.0690 -0.0690 0.1952 0.1952 0.5068 0.5068 0.5921 0.5921 0.8996 0.8996 1.0044 1.0044 1.1631 1.1631 1.3266 1.3266 5.8144 5.8144 6.3041 6.3041 k = 0.0395 0.5000 0.2639 ( 4964 PWs) bands (ev): -12.9354 -12.9354 -12.7454 -12.7454 -12.0600 -12.0600 -10.6602 -10.6602 -5.8390 -5.8390 -5.4231 -5.4231 -4.3833 -4.3833 -3.9010 -3.9010 -3.7444 -3.7444 -2.9323 -2.9323 -2.0716 -2.0716 -0.8544 -0.8544 -0.4888 -0.4888 -0.0748 -0.0748 0.1824 0.1824 0.4991 0.4991 0.5783 0.5783 0.9086 0.9086 1.0095 1.0095 1.1633 1.1633 1.3162 1.3162 5.7965 5.7965 6.3294 6.3294 k = 0.0526 0.5000 0.2639 ( 4960 PWs) bands (ev): -12.9349 -12.9349 -12.7449 -12.7449 -12.0599 -12.0599 -10.6598 -10.6598 -5.8386 -5.8386 -5.4208 -5.4208 -4.3832 -4.3832 -3.8999 -3.8999 -3.7383 -3.7383 -2.9279 -2.9279 -2.0698 -2.0698 -0.8560 -0.8560 -0.4909 -0.4909 -0.0829 -0.0829 0.1651 0.1651 0.4878 0.4878 0.5603 0.5603 0.9205 0.9205 1.0164 1.0164 1.1633 1.1633 1.3016 1.3016 5.7727 5.7727 6.3641 6.3641 k = 0.0658 0.5000 0.2639 ( 4960 PWs) bands (ev): -12.9343 -12.9343 -12.7442 -12.7442 -12.0597 -12.0597 -10.6592 -10.6592 -5.8381 -5.8381 -5.4178 -5.4178 -4.3831 -4.3831 -3.8986 -3.8986 -3.7305 -3.7305 -2.9220 -2.9220 -2.0675 -2.0675 -0.8581 -0.8581 -0.4936 -0.4936 -0.0931 -0.0931 0.1439 0.1439 0.4725 0.4725 0.5397 0.5397 0.9346 0.9346 1.0248 1.0248 1.1630 1.1630 1.2831 1.2831 5.7437 5.7437 6.4075 6.4075 k = 0.0789 0.5000 0.2639 ( 4948 PWs) bands (ev): -12.9335 -12.9335 -12.7433 -12.7433 -12.0595 -12.0595 -10.6585 -10.6585 -5.8375 -5.8375 -5.4142 -5.4142 -4.3830 -4.3830 -3.8970 -3.8970 -3.7210 -3.7210 -2.9149 -2.9149 -2.0647 -2.0647 -0.8610 -0.8610 -0.4970 -0.4970 -0.1056 -0.1056 0.1193 0.1193 0.4520 0.4520 0.5185 0.5185 0.9503 0.9503 1.0344 1.0344 1.1621 1.1621 1.2606 1.2606 5.7105 5.7105 6.4592 6.4592 k = 0.0921 0.5000 0.2639 ( 4944 PWs) bands (ev): -12.9327 -12.9327 -12.7423 -12.7423 -12.0593 -12.0593 -10.6577 -10.6577 -5.8368 -5.8368 -5.4101 -5.4101 -4.3829 -4.3829 -3.8950 -3.8950 -3.7100 -3.7100 -2.9062 -2.9062 -2.0615 -2.0615 -0.8647 -0.8647 -0.5010 -0.5010 -0.1202 -0.1202 0.0919 0.0919 0.4258 0.4258 0.4983 0.4983 0.9672 0.9672 1.0451 1.0451 1.1605 1.1605 1.2344 1.2344 5.6738 5.6738 6.5186 6.5186 k = 0.1053 0.5000 0.2639 ( 4948 PWs) bands (ev): -12.9317 -12.9317 -12.7412 -12.7412 -12.0591 -12.0591 -10.6568 -10.6568 -5.8360 -5.8360 -5.4053 -5.4053 -4.3828 -4.3828 -3.8928 -3.8928 -3.6973 -3.6973 -2.8962 -2.8962 -2.0577 -2.0577 -0.8696 -0.8696 -0.5055 -0.5055 -0.1369 -0.1369 0.0623 0.0623 0.3942 0.3942 0.4796 0.4796 0.9845 0.9845 1.0564 1.0564 1.1580 1.1580 1.2048 1.2048 5.6344 5.6344 6.5852 6.5852 k = 0.1184 0.5000 0.2639 ( 4956 PWs) bands (ev): -12.9306 -12.9306 -12.7400 -12.7400 -12.0588 -12.0588 -10.6558 -10.6558 -5.8352 -5.8352 -5.4000 -5.4000 -4.3827 -4.3827 -3.8903 -3.8903 -3.6832 -3.6832 -2.8845 -2.8845 -2.0536 -2.0536 -0.8758 -0.8758 -0.5107 -0.5107 -0.1555 -0.1555 0.0308 0.0308 0.3586 0.3586 0.4623 0.4623 1.0015 1.0015 1.0681 1.0681 1.1546 1.1546 1.1723 1.1723 5.5930 5.5930 6.6585 6.6585 k = 0.1316 0.5000 0.2639 ( 4960 PWs) bands (ev): -12.9294 -12.9294 -12.7386 -12.7386 -12.0585 -12.0585 -10.6548 -10.6548 -5.8342 -5.8342 -5.3942 -5.3942 -4.3826 -4.3826 -3.8875 -3.8875 -3.6677 -3.6677 -2.8712 -2.8712 -2.0490 -2.0490 -0.8835 -0.8835 -0.5166 -0.5166 -0.1761 -0.1761 -0.0020 -0.0020 0.3203 0.3203 0.4458 0.4458 1.0169 1.0169 1.0796 1.0796 1.1383 1.1383 1.1503 1.1503 5.5504 5.5504 6.7379 6.7379 k = 0.1447 0.5000 0.2639 ( 4964 PWs) bands (ev): -12.9281 -12.9281 -12.7372 -12.7372 -12.0582 -12.0582 -10.6536 -10.6536 -5.8332 -5.8332 -5.3879 -5.3879 -4.3825 -4.3825 -3.8844 -3.8844 -3.6509 -3.6509 -2.8563 -2.8563 -2.0441 -2.0441 -0.8930 -0.8930 -0.5230 -0.5230 -0.1986 -0.1986 -0.0359 -0.0359 0.2806 0.2806 0.4299 0.4299 1.0265 1.0265 1.0878 1.0878 1.1103 1.1103 1.1448 1.1448 5.5071 5.5071 6.8230 6.8230 k = 0.1579 0.5000 0.2639 ( 4960 PWs) bands (ev): -12.9268 -12.9268 -12.7356 -12.7356 -12.0578 -12.0578 -10.6523 -10.6523 -5.8322 -5.8322 -5.3812 -5.3812 -4.3824 -4.3824 -3.8810 -3.8810 -3.6328 -3.6328 -2.8395 -2.8395 -2.0388 -2.0388 -0.9047 -0.9047 -0.5300 -0.5300 -0.2229 -0.2229 -0.0704 -0.0704 0.2406 0.2406 0.4144 0.4144 1.0160 1.0160 1.0846 1.0846 1.1102 1.1102 1.1384 1.1384 5.4635 5.4635 6.9130 6.9130 k = 0.1711 0.5000 0.2639 ( 4952 PWs) bands (ev): -12.9253 -12.9253 -12.7339 -12.7339 -12.0575 -12.0575 -10.6510 -10.6510 -5.8311 -5.8311 -5.3741 -5.3741 -4.3824 -4.3824 -3.8774 -3.8774 -3.6136 -3.6136 -2.8208 -2.8208 -2.0331 -2.0331 -0.9189 -0.9189 -0.5376 -0.5376 -0.2489 -0.2489 -0.1053 -0.1053 0.2011 0.2011 0.3993 0.3993 0.9807 0.9807 1.0915 1.0915 1.1208 1.1208 1.1313 1.1313 5.4203 5.4203 7.0074 7.0074 k = 0.1842 0.5000 0.2639 ( 4964 PWs) bands (ev): -12.9238 -12.9238 -12.7322 -12.7322 -12.0571 -12.0571 -10.6496 -10.6496 -5.8300 -5.8300 -5.3667 -5.3667 -4.3823 -4.3823 -3.8734 -3.8734 -3.5935 -3.5935 -2.8001 -2.8001 -2.0272 -2.0272 -0.9357 -0.9357 -0.5458 -0.5458 -0.2766 -0.2766 -0.1404 -0.1404 0.1629 0.1629 0.3848 0.3848 0.9348 0.9348 1.1045 1.1045 1.1216 1.1216 1.1342 1.1342 5.3778 5.3778 7.1057 7.1057 k = 0.1974 0.5000 0.2639 ( 4964 PWs) bands (ev): -12.9222 -12.9222 -12.7304 -12.7304 -12.0567 -12.0567 -10.6482 -10.6482 -5.8288 -5.8288 -5.3590 -5.3590 -4.3823 -4.3823 -3.8691 -3.8691 -3.5725 -3.5725 -2.7772 -2.7772 -2.0210 -2.0210 -0.9556 -0.9556 -0.5547 -0.5547 -0.3059 -0.3059 -0.1753 -0.1753 0.1269 0.1269 0.3707 0.3707 0.8842 0.8842 1.1121 1.1121 1.1192 1.1192 1.1461 1.1461 5.3363 5.3363 7.2071 7.2071 k = 0.2105 0.5000 0.2639 ( 4956 PWs) bands (ev): -12.9206 -12.9206 -12.7285 -12.7285 -12.0563 -12.0563 -10.6467 -10.6467 -5.8277 -5.8277 -5.3510 -5.3510 -4.3823 -4.3823 -3.8646 -3.8646 -3.5508 -3.5508 -2.7522 -2.7522 -2.0145 -2.0145 -0.9786 -0.9786 -0.5641 -0.5641 -0.3368 -0.3368 -0.2100 -0.2100 0.0935 0.0935 0.3572 0.3572 0.8307 0.8307 1.1020 1.1020 1.1332 1.1332 1.1581 1.1581 5.2961 5.2961 7.3110 7.3110 k = 0.2237 0.5000 0.2639 ( 4952 PWs) bands (ev): -12.9189 -12.9189 -12.7266 -12.7266 -12.0559 -12.0559 -10.6452 -10.6452 -5.8265 -5.8265 -5.3428 -5.3428 -4.3823 -4.3823 -3.8598 -3.8598 -3.5284 -3.5284 -2.7249 -2.7249 -2.0078 -2.0078 -1.0048 -1.0048 -0.5743 -0.5743 -0.3691 -0.3691 -0.2442 -0.2442 0.0632 0.0632 0.3443 0.3443 0.7751 0.7751 1.0909 1.0909 1.1467 1.1467 1.1699 1.1699 5.2575 5.2575 7.4167 7.4167 k = 0.2368 0.5000 0.2639 ( 4948 PWs) bands (ev): -12.9173 -12.9173 -12.7247 -12.7247 -12.0554 -12.0554 -10.6436 -10.6436 -5.8254 -5.8254 -5.3346 -5.3346 -4.3824 -4.3824 -3.8548 -3.8548 -3.5056 -3.5056 -2.6951 -2.6951 -2.0010 -2.0010 -1.0343 -1.0343 -0.5851 -0.5851 -0.4029 -0.4029 -0.2778 -0.2778 0.0364 0.0364 0.3320 0.3320 0.7180 0.7180 1.0791 1.0791 1.1594 1.1594 1.1815 1.1815 5.2205 5.2205 7.5236 7.5236 k = 0.2500 0.5000 0.2639 ( 4952 PWs) bands (ev): -12.9156 -12.9156 -12.7228 -12.7228 -12.0550 -12.0550 -10.6421 -10.6421 -5.8242 -5.8242 -5.3262 -5.3262 -4.3824 -4.3824 -3.8496 -3.8496 -3.4825 -3.4825 -2.6629 -2.6629 -1.9941 -1.9941 -1.0669 -1.0669 -0.5969 -0.5969 -0.4378 -0.4378 -0.3106 -0.3106 0.0134 0.0134 0.3204 0.3204 0.6601 0.6601 1.0666 1.0666 1.1712 1.1712 1.1927 1.1927 5.1853 5.1853 7.6310 7.6310 k = 0.2632 0.5000 0.2639 ( 4940 PWs) bands (ev): -12.9139 -12.9139 -12.7208 -12.7208 -12.0546 -12.0546 -10.6405 -10.6405 -5.8231 -5.8231 -5.3178 -5.3178 -4.3825 -4.3825 -3.8443 -3.8443 -3.4592 -3.4592 -2.6280 -2.6280 -1.9871 -1.9871 -1.1024 -1.1024 -0.6100 -0.6100 -0.4737 -0.4737 -0.3425 -0.3425 -0.0060 -0.0060 0.3094 0.3094 0.6018 0.6018 1.0536 1.0536 1.1822 1.1822 1.2035 1.2035 5.1521 5.1521 7.7382 7.7382 k = 0.2763 0.5000 0.2639 ( 4936 PWs) bands (ev): -12.9122 -12.9122 -12.7189 -12.7189 -12.0542 -12.0542 -10.6390 -10.6390 -5.8220 -5.8220 -5.3095 -5.3095 -4.3826 -4.3826 -3.8388 -3.8388 -3.4359 -3.4359 -2.5906 -2.5906 -1.9801 -1.9801 -1.1404 -1.1404 -0.6250 -0.6250 -0.5097 -0.5097 -0.3735 -0.3735 -0.0218 -0.0218 0.2991 0.2991 0.5436 0.5436 1.0401 1.0401 1.1922 1.1922 1.2138 1.2138 5.1209 5.1209 7.8443 7.8443 k = 0.2895 0.5000 0.2639 ( 4944 PWs) bands (ev): -12.9105 -12.9105 -12.7170 -12.7170 -12.0538 -12.0538 -10.6374 -10.6374 -5.8209 -5.8209 -5.3013 -5.3013 -4.3828 -4.3828 -3.8332 -3.8332 -3.4126 -3.4126 -2.5506 -2.5506 -1.9731 -1.9731 -1.1804 -1.1804 -0.6433 -0.6433 -0.5447 -0.5447 -0.4032 -0.4032 -0.0341 -0.0341 0.2894 0.2894 0.4862 0.4862 1.0263 1.0263 1.2014 1.2014 1.2235 1.2235 5.0916 5.0916 7.9486 7.9486 k = 0.3026 0.5000 0.2639 ( 4948 PWs) bands (ev): -12.9089 -12.9089 -12.7151 -12.7151 -12.0534 -12.0534 -10.6359 -10.6359 -5.8199 -5.8199 -5.2933 -5.2933 -4.3829 -4.3829 -3.8275 -3.8275 -3.3895 -3.3895 -2.5079 -2.5079 -1.9661 -1.9661 -1.2219 -1.2219 -0.6673 -0.6673 -0.5764 -0.5764 -0.4316 -0.4316 -0.0433 -0.0433 0.2802 0.2802 0.4303 0.4303 1.0124 1.0124 1.2099 1.2099 1.2326 1.2326 5.0644 5.0644 8.0503 8.0503 k = 0.3158 0.5000 0.2639 ( 4948 PWs) bands (ev): -12.9073 -12.9073 -12.7133 -12.7133 -12.0530 -12.0530 -10.6345 -10.6345 -5.8189 -5.8189 -5.2854 -5.2854 -4.3831 -4.3831 -3.8219 -3.8219 -3.3667 -3.3667 -2.4627 -2.4627 -1.9593 -1.9593 -1.2644 -1.2644 -0.6992 -0.6992 -0.6026 -0.6026 -0.4585 -0.4585 -0.0497 -0.0497 0.2713 0.2713 0.3765 0.3765 0.9983 0.9983 1.2176 1.2176 1.2411 1.2411 5.0392 5.0392 8.1485 8.1485 k = 0.3289 0.5000 0.2639 ( 4952 PWs) bands (ev): -12.9058 -12.9058 -12.7116 -12.7116 -12.0526 -12.0526 -10.6331 -10.6331 -5.8180 -5.8180 -5.2779 -5.2779 -4.3832 -4.3832 -3.8163 -3.8163 -3.3443 -3.3443 -2.4150 -2.4150 -1.9526 -1.9526 -1.3072 -1.3072 -0.7391 -0.7391 -0.6231 -0.6231 -0.4837 -0.4837 -0.0537 -0.0537 0.2618 0.2618 0.3262 0.3262 0.9843 0.9843 1.2246 1.2246 1.2489 1.2489 5.0159 5.0159 8.2425 8.2425 k = 0.3421 0.5000 0.2639 ( 4948 PWs) bands (ev): -12.9043 -12.9043 -12.7099 -12.7099 -12.0522 -12.0522 -10.6317 -10.6317 -5.8171 -5.8171 -5.2707 -5.2707 -4.3834 -4.3834 -3.8108 -3.8108 -3.3225 -3.3225 -2.3648 -2.3648 -1.9460 -1.9460 -1.3498 -1.3498 -0.7854 -0.7854 -0.6397 -0.6397 -0.5072 -0.5072 -0.0557 -0.0557 0.2472 0.2472 0.2844 0.2844 0.9704 0.9704 1.2309 1.2309 1.2561 1.2561 4.9947 4.9947 8.3313 8.3313 k = 0.3553 0.5000 0.2639 ( 4948 PWs) bands (ev): -12.9030 -12.9030 -12.7083 -12.7083 -12.0519 -12.0519 -10.6305 -10.6305 -5.8163 -5.8163 -5.2638 -5.2638 -4.3836 -4.3836 -3.8055 -3.8055 -3.3013 -3.3013 -2.3124 -2.3124 -1.9395 -1.9395 -1.3916 -1.3916 -0.8365 -0.8365 -0.6540 -0.6540 -0.5288 -0.5288 -0.0560 -0.0560 0.2161 0.2161 0.2629 0.2629 0.9569 0.9569 1.2366 1.2366 1.2626 1.2626 4.9753 4.9753 8.4141 8.4141 k = 0.3684 0.5000 0.2639 ( 4948 PWs) bands (ev): -12.9017 -12.9017 -12.7068 -12.7068 -12.0516 -12.0516 -10.6293 -10.6293 -5.8155 -5.8155 -5.2574 -5.2574 -4.3837 -4.3837 -3.8005 -3.8005 -3.2810 -3.2810 -2.2581 -2.2581 -1.9331 -1.9331 -1.4319 -1.4319 -0.8913 -0.8913 -0.6669 -0.6669 -0.5483 -0.5483 -0.0551 -0.0551 0.1769 0.1769 0.2537 0.2537 0.9438 0.9438 1.2418 1.2418 1.2685 1.2685 4.9579 4.9579 8.4903 8.4903 k = 0.3816 0.5000 0.2639 ( 4936 PWs) bands (ev): -12.9004 -12.9004 -12.7054 -12.7054 -12.0513 -12.0513 -10.6282 -10.6282 -5.8148 -5.8148 -5.2515 -5.2515 -4.3839 -4.3839 -3.7956 -3.7956 -3.2618 -3.2618 -2.2023 -2.2023 -1.9266 -1.9266 -1.4703 -1.4703 -0.9493 -0.9493 -0.6787 -0.6787 -0.5658 -0.5658 -0.0532 -0.0532 0.1390 0.1390 0.2476 0.2476 0.9314 0.9314 1.2463 1.2463 1.2737 1.2737 4.9423 4.9423 8.5592 8.5592 k = 0.3947 0.5000 0.2639 ( 4932 PWs) bands (ev): -12.8993 -12.8993 -12.7041 -12.7041 -12.0510 -12.0510 -10.6272 -10.6272 -5.8142 -5.8142 -5.2460 -5.2460 -4.3840 -4.3840 -3.7912 -3.7912 -3.2436 -3.2436 -2.1456 -2.1456 -1.9194 -1.9194 -1.5061 -1.5061 -1.0100 -1.0100 -0.6896 -0.6896 -0.5812 -0.5812 -0.0507 -0.0507 0.1045 0.1045 0.2428 0.2428 0.9197 0.9197 1.2503 1.2503 1.2784 1.2784 4.9284 4.9284 8.6204 8.6204 k = 0.4079 0.5000 0.2639 ( 4924 PWs) bands (ev): -12.8984 -12.8984 -12.7030 -12.7030 -12.0507 -12.0507 -10.6262 -10.6262 -5.8137 -5.8137 -5.2412 -5.2412 -4.3842 -4.3842 -3.7871 -3.7871 -3.2269 -3.2269 -2.0894 -2.0894 -1.9106 -1.9106 -1.5389 -1.5389 -1.0730 -1.0730 -0.6997 -0.6997 -0.5946 -0.5946 -0.0481 -0.0481 0.0740 0.0740 0.2389 0.2389 0.9089 0.9089 1.2538 1.2538 1.2824 1.2824 4.9163 4.9163 8.6737 8.6737 k = 0.4211 0.5000 0.2639 ( 4908 PWs) bands (ev): -12.8975 -12.8975 -12.7020 -12.7020 -12.0505 -12.0505 -10.6254 -10.6254 -5.8132 -5.8132 -5.2369 -5.2369 -4.3843 -4.3843 -3.7835 -3.7835 -3.2118 -3.2118 -2.0368 -2.0368 -1.8975 -1.8975 -1.5680 -1.5680 -1.1377 -1.1377 -0.7088 -0.7088 -0.6059 -0.6059 -0.0456 -0.0456 0.0479 0.0479 0.2356 0.2356 0.8992 0.8992 1.2568 1.2568 1.2859 1.2859 4.9060 4.9060 8.7190 8.7190 k = 0.4342 0.5000 0.2639 ( 4896 PWs) bands (ev): -12.8967 -12.8967 -12.7011 -12.7011 -12.0503 -12.0503 -10.6247 -10.6247 -5.8128 -5.8128 -5.2332 -5.2332 -4.3844 -4.3844 -3.7803 -3.7803 -3.1984 -3.1984 -1.9938 -1.9938 -1.8744 -1.8744 -1.5931 -1.5931 -1.2038 -1.2038 -0.7168 -0.7168 -0.6153 -0.6153 -0.0437 -0.0437 0.0265 0.0265 0.2329 0.2329 0.8908 0.8908 1.2592 1.2592 1.2888 1.2888 4.8973 4.8973 8.7565 8.7565 k = 0.4474 0.5000 0.2639 ( 4896 PWs) bands (ev): -12.8961 -12.8961 -12.7004 -12.7004 -12.0502 -12.0502 -10.6242 -10.6242 -5.8124 -5.8124 -5.2301 -5.2301 -4.3845 -4.3845 -3.7777 -3.7777 -3.1871 -3.1871 -1.9665 -1.9665 -1.8359 -1.8359 -1.6135 -1.6135 -1.2705 -1.2705 -0.7236 -0.7236 -0.6229 -0.6229 -0.0430 -0.0430 0.0100 0.0100 0.2308 0.2308 0.8836 0.8836 1.2612 1.2612 1.2911 1.2911 4.8902 4.8902 8.7865 8.7865 k = 0.4605 0.5000 0.2639 ( 4896 PWs) bands (ev): -12.8956 -12.8956 -12.6998 -12.6998 -12.0501 -12.0501 -10.6237 -10.6237 -5.8121 -5.8121 -5.2277 -5.2277 -4.3846 -4.3846 -3.7756 -3.7756 -3.1781 -3.1781 -1.9527 -1.9527 -1.7858 -1.7858 -1.6283 -1.6283 -1.3367 -1.3367 -0.7291 -0.7291 -0.6286 -0.6286 -0.0437 -0.0437 -0.0012 -0.0012 0.2291 0.2291 0.8779 0.8779 1.2628 1.2628 1.2929 1.2929 4.8847 4.8847 8.8094 8.8094 k = 0.4737 0.5000 0.2639 ( 4904 PWs) bands (ev): -12.8953 -12.8953 -12.6994 -12.6994 -12.0500 -12.0500 -10.6234 -10.6234 -5.8120 -5.8120 -5.2260 -5.2260 -4.3846 -4.3846 -3.7741 -3.7741 -3.1715 -3.1715 -1.9460 -1.9460 -1.7343 -1.7343 -1.6353 -1.6353 -1.4005 -1.4005 -0.7330 -0.7330 -0.6327 -0.6327 -0.0457 -0.0457 -0.0076 -0.0076 0.2280 0.2280 0.8738 0.8738 1.2638 1.2638 1.2942 1.2942 4.8808 4.8808 8.8254 8.8254 k = 0.4868 0.5000 0.2639 ( 4888 PWs) bands (ev): -12.8950 -12.8950 -12.6992 -12.6992 -12.0499 -12.0499 -10.6232 -10.6232 -5.8118 -5.8118 -5.2250 -5.2250 -4.3847 -4.3847 -3.7732 -3.7732 -3.1675 -3.1675 -1.9429 -1.9429 -1.6970 -1.6970 -1.6278 -1.6278 -1.4561 -1.4561 -0.7355 -0.7355 -0.6351 -0.6351 -0.0478 -0.0478 -0.0106 -0.0106 0.2273 0.2273 0.8713 0.8713 1.2645 1.2645 1.2950 1.2950 4.8785 4.8785 8.8349 8.8349 k = 0.5000 0.5000 0.2639 ( 4880 PWs) bands (ev): -12.8949 -12.8949 -12.6991 -12.6991 -12.0499 -12.0499 -10.6231 -10.6231 -5.8118 -5.8118 -5.2246 -5.2246 -4.3847 -4.3847 -3.7728 -3.7728 -3.1661 -3.1661 -1.9420 -1.9420 -1.6863 -1.6863 -1.6151 -1.6151 -1.4829 -1.4829 -0.7363 -0.7363 -0.6359 -0.6359 -0.0486 -0.0486 -0.0114 -0.0114 0.2270 0.2270 0.8704 0.8704 1.2647 1.2647 1.2952 1.2952 4.8777 4.8777 8.8381 8.8381 k = 0.5000 0.5000 0.2639 ( 4880 PWs) bands (ev): -12.8949 -12.8949 -12.6991 -12.6991 -12.0499 -12.0499 -10.6231 -10.6231 -5.8118 -5.8118 -5.2246 -5.2246 -4.3847 -4.3847 -3.7728 -3.7728 -3.1661 -3.1661 -1.9420 -1.9420 -1.6863 -1.6863 -1.6151 -1.6151 -1.4829 -1.4829 -0.7363 -0.7363 -0.6359 -0.6359 -0.0486 -0.0486 -0.0114 -0.0114 0.2270 0.2270 0.8704 0.8704 1.2647 1.2647 1.2952 1.2952 4.8777 4.8777 8.8381 8.8381 k = 0.4907 0.4907 0.2639 ( 4888 PWs) bands (ev): -12.8950 -12.8950 -12.6992 -12.6992 -12.0499 -12.0499 -10.6232 -10.6232 -5.8118 -5.8118 -5.2250 -5.2250 -4.3847 -4.3847 -3.7732 -3.7732 -3.1675 -3.1675 -1.9429 -1.9429 -1.6964 -1.6964 -1.6284 -1.6284 -1.4561 -1.4561 -0.7355 -0.7355 -0.6351 -0.6351 -0.0478 -0.0478 -0.0106 -0.0106 0.2273 0.2273 0.8713 0.8713 1.2645 1.2645 1.2950 1.2950 4.8785 4.8785 8.8349 8.8349 k = 0.4815 0.4815 0.2639 ( 4904 PWs) bands (ev): -12.8953 -12.8953 -12.6994 -12.6994 -12.0500 -12.0500 -10.6234 -10.6234 -5.8120 -5.8120 -5.2260 -5.2260 -4.3846 -4.3846 -3.7741 -3.7741 -3.1715 -3.1715 -1.9457 -1.9457 -1.7301 -1.7301 -1.6405 -1.6405 -1.3999 -1.3999 -0.7331 -0.7331 -0.6328 -0.6328 -0.0452 -0.0452 -0.0082 -0.0082 0.2279 0.2279 0.8738 0.8738 1.2638 1.2638 1.2942 1.2942 4.8808 4.8808 8.8256 8.8256 k = 0.4722 0.4722 0.2639 ( 4896 PWs) bands (ev): -12.8956 -12.8956 -12.6998 -12.6998 -12.0501 -12.0501 -10.6237 -10.6237 -5.8121 -5.8121 -5.2277 -5.2277 -4.3846 -4.3846 -3.7756 -3.7756 -3.1781 -3.1781 -1.9512 -1.9512 -1.7765 -1.7765 -1.6417 -1.6417 -1.3345 -1.3345 -0.7291 -0.7291 -0.6287 -0.6287 -0.0413 -0.0413 -0.0036 -0.0036 0.2291 0.2291 0.8779 0.8779 1.2626 1.2626 1.2931 1.2931 4.8846 4.8846 8.8098 8.8098 k = 0.4630 0.4630 0.2639 ( 4898 PWs) bands (ev): -12.8961 -12.8961 -12.7004 -12.7004 -12.0502 -12.0502 -10.6242 -10.6242 -5.8124 -5.8124 -5.2300 -5.2300 -4.3845 -4.3845 -3.7776 -3.7776 -3.1872 -3.1872 -1.9610 -1.9610 -1.8226 -1.8226 -1.6377 -1.6377 -1.2661 -1.2661 -0.7238 -0.7238 -0.6231 -0.6231 -0.0363 -0.0363 0.0038 0.0038 0.2308 0.2308 0.8835 0.8835 1.2608 1.2608 1.2917 1.2917 4.8901 4.8901 8.7874 8.7874 k = 0.4537 0.4537 0.2639 ( 4906 PWs) bands (ev): -12.8967 -12.8967 -12.7011 -12.7011 -12.0504 -12.0504 -10.6247 -10.6247 -5.8127 -5.8127 -5.2330 -5.2330 -4.3844 -4.3844 -3.7803 -3.7803 -3.1987 -3.1987 -1.9777 -1.9777 -1.8613 -1.8613 -1.6308 -1.6308 -1.1972 -1.1972 -0.7171 -0.7171 -0.6158 -0.6158 -0.0308 -0.0308 0.0150 0.0150 0.2330 0.2330 0.8905 0.8905 1.2581 1.2581 1.2901 1.2901 4.8971 4.8971 8.7583 8.7583 k = 0.4444 0.4444 0.2639 ( 4914 PWs) bands (ev): -12.8975 -12.8975 -12.7020 -12.7020 -12.0506 -12.0506 -10.6254 -10.6254 -5.8131 -5.8131 -5.2366 -5.2366 -4.3843 -4.3843 -3.7834 -3.7834 -3.2123 -3.2123 -2.0038 -2.0038 -1.8888 -1.8888 -1.6218 -1.6218 -1.1294 -1.1294 -0.7092 -0.7092 -0.6068 -0.6068 -0.0253 -0.0253 0.0308 0.0308 0.2358 0.2358 0.8989 0.8989 1.2543 1.2543 1.2886 1.2886 4.9058 4.9058 8.7222 8.7222 k = 0.4352 0.4352 0.2639 ( 4922 PWs) bands (ev): -12.8985 -12.8985 -12.7031 -12.7031 -12.0509 -12.0509 -10.6261 -10.6261 -5.8136 -5.8136 -5.2408 -5.2408 -4.3841 -4.3841 -3.7871 -3.7871 -3.2280 -3.2280 -2.0374 -2.0374 -1.9062 -1.9062 -1.6108 -1.6108 -1.0640 -1.0640 -0.7003 -0.7003 -0.5962 -0.5962 -0.0199 -0.0199 0.0520 0.0520 0.2393 0.2393 0.9084 0.9084 1.2495 1.2495 1.2872 1.2872 4.9161 4.9161 8.6788 8.6788 k = 0.4259 0.4259 0.2639 ( 4926 PWs) bands (ev): -12.8995 -12.8995 -12.7043 -12.7043 -12.0512 -12.0512 -10.6270 -10.6270 -5.8141 -5.8141 -5.2455 -5.2455 -4.3840 -4.3840 -3.7912 -3.7912 -3.2453 -3.2453 -2.0740 -2.0740 -1.9177 -1.9177 -1.5980 -1.5980 -1.0021 -1.0021 -0.6904 -0.6904 -0.5840 -0.5840 -0.0146 -0.0146 0.0789 0.0789 0.2436 0.2436 0.9189 0.9189 1.2434 1.2434 1.2861 1.2861 4.9281 4.9281 8.6283 8.6283 k = 0.4167 0.4167 0.2639 ( 4946 PWs) bands (ev): -12.9008 -12.9008 -12.7057 -12.7057 -12.0516 -12.0516 -10.6279 -10.6279 -5.8147 -5.8147 -5.2507 -5.2507 -4.3838 -4.3838 -3.7957 -3.7957 -3.2641 -3.2641 -2.1104 -2.1104 -1.9263 -1.9263 -1.5836 -1.5836 -0.9445 -0.9445 -0.6798 -0.6798 -0.5702 -0.5702 -0.0091 -0.0091 0.1117 0.1117 0.2487 0.2487 0.9302 0.9302 1.2359 1.2359 1.2852 1.2852 4.9419 4.9419 8.5706 8.5706 k = 0.4074 0.4074 0.2639 ( 4950 PWs) bands (ev): -12.9022 -12.9022 -12.7072 -12.7072 -12.0521 -12.0521 -10.6289 -10.6289 -5.8153 -5.8153 -5.2564 -5.2564 -4.3835 -4.3835 -3.8006 -3.8006 -3.2839 -3.2839 -2.1450 -2.1450 -1.9336 -1.9336 -1.5677 -1.5677 -0.8920 -0.8920 -0.6686 -0.6686 -0.5550 -0.5550 -0.0034 -0.0034 0.1504 0.1504 0.2549 0.2549 0.9422 0.9422 1.2273 1.2273 1.2846 1.2846 4.9574 4.9574 8.5061 8.5061 k = 0.3981 0.3981 0.2639 ( 4952 PWs) bands (ev): -12.9037 -12.9037 -12.7089 -12.7089 -12.0527 -12.0527 -10.6300 -10.6300 -5.8159 -5.8159 -5.2624 -5.2624 -4.3833 -4.3833 -3.8057 -3.8057 -3.3046 -3.3046 -2.1772 -2.1772 -1.9402 -1.9402 -1.5502 -1.5502 -0.8448 -0.8448 -0.6568 -0.6568 -0.5386 -0.5386 0.0026 0.0026 0.1945 0.1945 0.2627 0.2627 0.9546 0.9546 1.2174 1.2174 1.2842 1.2842 4.9747 4.9747 8.4352 8.4352 k = 0.3889 0.3889 0.2639 ( 4956 PWs) bands (ev): -12.9054 -12.9054 -12.7107 -12.7107 -12.0533 -12.0533 -10.6311 -10.6311 -5.8166 -5.8166 -5.2687 -5.2687 -4.3830 -4.3830 -3.8111 -3.8111 -3.3256 -3.3256 -2.2066 -2.2066 -1.9466 -1.9466 -1.5314 -1.5314 -0.8030 -0.8030 -0.6445 -0.6445 -0.5211 -0.5211 0.0089 0.0089 0.2405 0.2405 0.2751 0.2751 0.9673 0.9673 1.2064 1.2064 1.2839 1.2839 4.9937 4.9937 8.3588 8.3588 k = 0.3796 0.3796 0.2639 ( 4952 PWs) bands (ev): -12.9073 -12.9073 -12.7128 -12.7128 -12.0541 -12.0541 -10.6322 -10.6322 -5.8172 -5.8172 -5.2753 -5.2753 -4.3826 -4.3826 -3.8167 -3.8167 -3.3469 -3.3469 -2.2333 -2.2333 -1.9528 -1.9528 -1.5114 -1.5114 -0.7664 -0.7664 -0.6319 -0.6319 -0.5028 -0.5028 0.0155 0.0155 0.2691 0.2691 0.3109 0.3109 0.9800 0.9800 1.1942 1.1942 1.2838 1.2838 5.0144 5.0144 8.2777 8.2777 k = 0.3704 0.3704 0.2639 ( 4956 PWs) bands (ev): -12.9093 -12.9093 -12.7149 -12.7149 -12.0550 -12.0550 -10.6333 -10.6333 -5.8179 -5.8179 -5.2821 -5.2821 -4.3823 -4.3823 -3.8223 -3.8223 -3.3679 -3.3679 -2.2572 -2.2572 -1.9590 -1.9590 -1.4902 -1.4902 -0.7344 -0.7344 -0.6190 -0.6190 -0.4838 -0.4838 0.0224 0.0224 0.2821 0.2821 0.3673 0.3673 0.9925 0.9925 1.1810 1.1810 1.2838 1.2838 5.0367 5.0367 8.1930 8.1930 k = 0.3611 0.3611 0.2639 ( 4960 PWs) bands (ev): -12.9116 -12.9116 -12.7172 -12.7172 -12.0560 -12.0560 -10.6345 -10.6345 -5.8186 -5.8186 -5.2890 -5.2890 -4.3818 -4.3818 -3.8279 -3.8279 -3.3885 -3.3885 -2.2785 -2.2785 -1.9653 -1.9653 -1.4680 -1.4680 -0.7065 -0.7065 -0.6060 -0.6060 -0.4644 -0.4644 0.0297 0.0297 0.2937 0.2937 0.4292 0.4292 1.0047 1.0047 1.1668 1.1668 1.2839 1.2839 5.0604 5.0604 8.1059 8.1059 k = 0.3519 0.3519 0.2639 ( 4962 PWs) bands (ev): -12.9139 -12.9139 -12.7197 -12.7197 -12.0571 -12.0571 -10.6356 -10.6356 -5.8192 -5.8192 -5.2960 -5.2960 -4.3814 -4.3814 -3.8334 -3.8334 -3.4085 -3.4085 -2.2974 -2.2974 -1.9715 -1.9715 -1.4448 -1.4448 -0.6819 -0.6819 -0.5928 -0.5928 -0.4447 -0.4447 0.0372 0.0372 0.3058 0.3058 0.4934 0.4934 1.0164 1.0164 1.1517 1.1517 1.2840 1.2840 5.0853 5.0853 8.0178 8.0178 k = 0.3426 0.3426 0.2639 ( 4966 PWs) bands (ev): -12.9165 -12.9165 -12.7223 -12.7223 -12.0583 -12.0583 -10.6367 -10.6367 -5.8198 -5.8198 -5.3029 -5.3029 -4.3809 -4.3809 -3.8387 -3.8387 -3.4275 -3.4275 -2.3139 -2.3139 -1.9777 -1.9777 -1.4208 -1.4208 -0.6600 -0.6600 -0.5794 -0.5794 -0.4249 -0.4249 0.0450 0.0450 0.3187 0.3187 0.5584 0.5584 1.0272 1.0272 1.1359 1.1359 1.2842 1.2842 5.1109 5.1109 7.9301 7.9301 k = 0.3333 0.3333 0.2639 ( 4976 PWs) bands (ev): -12.9192 -12.9192 -12.7251 -12.7251 -12.0597 -12.0597 -10.6377 -10.6377 -5.8203 -5.8203 -5.3097 -5.3097 -4.3803 -4.3803 -3.8437 -3.8437 -3.4456 -3.4456 -2.3283 -2.3283 -1.9839 -1.9839 -1.3961 -1.3961 -0.6403 -0.6403 -0.5659 -0.5659 -0.4051 -0.4051 0.0531 0.0531 0.3325 0.3325 0.6230 0.6230 1.0371 1.0371 1.1195 1.1195 1.2845 1.2845 5.1369 5.1369 7.8445 7.8445 k = 0.3241 0.3241 0.2639 ( 4972 PWs) bands (ev): -12.9220 -12.9220 -12.7280 -12.7280 -12.0613 -12.0613 -10.6387 -10.6387 -5.8207 -5.8207 -5.3164 -5.3164 -4.3797 -4.3797 -3.8483 -3.8483 -3.4624 -3.4624 -2.3405 -2.3405 -1.9900 -1.9900 -1.3708 -1.3708 -0.6223 -0.6223 -0.5522 -0.5522 -0.3854 -0.3854 0.0614 0.0614 0.3470 0.3470 0.6861 0.6861 1.0458 1.0458 1.1026 1.1026 1.2848 1.2848 5.1625 5.1625 7.7624 7.7624 k = 0.3148 0.3148 0.2639 ( 4978 PWs) bands (ev): -12.9251 -12.9251 -12.7310 -12.7310 -12.0629 -12.0629 -10.6397 -10.6397 -5.8211 -5.8211 -5.3228 -5.3228 -4.3790 -4.3790 -3.8524 -3.8524 -3.4781 -3.4781 -2.3508 -2.3508 -1.9961 -1.9961 -1.3450 -1.3450 -0.6058 -0.6058 -0.5381 -0.5381 -0.3660 -0.3660 0.0698 0.0698 0.3622 0.3622 0.7467 0.7467 1.0529 1.0529 1.0857 1.0857 1.2851 1.2851 5.1870 5.1870 7.6859 7.6859 k = 0.3056 0.3056 0.2639 ( 4980 PWs) bands (ev): -12.9282 -12.9282 -12.7342 -12.7342 -12.0648 -12.0648 -10.6405 -10.6405 -5.8214 -5.8214 -5.3290 -5.3290 -4.3783 -4.3783 -3.8560 -3.8560 -3.4924 -3.4924 -2.3592 -2.3592 -2.0021 -2.0021 -1.3188 -1.3188 -0.5904 -0.5904 -0.5235 -0.5235 -0.3470 -0.3470 0.0784 0.0784 0.3777 0.3777 0.8039 0.8039 1.0577 1.0577 1.0698 1.0698 1.2855 1.2855 5.2094 5.2094 7.6167 7.6167 k = 0.2963 0.2963 0.2639 ( 4972 PWs) bands (ev): -12.9316 -12.9316 -12.7374 -12.7374 -12.0668 -12.0668 -10.6413 -10.6413 -5.8215 -5.8215 -5.3348 -5.3348 -4.3775 -4.3775 -3.8589 -3.8589 -3.5053 -3.5053 -2.3658 -2.3658 -2.0080 -2.0080 -1.2923 -1.2923 -0.5758 -0.5758 -0.5085 -0.5085 -0.3284 -0.3284 0.0871 0.0871 0.3933 0.3933 0.8569 0.8569 1.0505 1.0505 1.0645 1.0645 1.2859 1.2859 5.2287 5.2287 7.5568 7.5568 k = 0.2870 0.2870 0.2639 ( 4960 PWs) bands (ev): -12.9350 -12.9350 -12.7408 -12.7408 -12.0689 -12.0689 -10.6420 -10.6420 -5.8215 -5.8215 -5.3402 -5.3402 -4.3766 -4.3766 -3.8611 -3.8611 -3.5168 -3.5168 -2.3707 -2.3707 -2.0138 -2.0138 -1.2656 -1.2656 -0.5619 -0.5619 -0.4929 -0.4929 -0.3103 -0.3103 0.0959 0.0959 0.4087 0.4087 0.9046 0.9046 1.0360 1.0360 1.0658 1.0658 1.2863 1.2863 5.2436 5.2436 7.5082 7.5082 k = 0.2778 0.2778 0.2639 ( 4964 PWs) bands (ev): -12.9386 -12.9386 -12.7443 -12.7443 -12.0712 -12.0712 -10.6426 -10.6426 -5.8214 -5.8214 -5.3452 -5.3452 -4.3757 -4.3757 -3.8626 -3.8626 -3.5270 -3.5270 -2.3737 -2.3737 -2.0195 -2.0195 -1.2388 -1.2388 -0.5483 -0.5483 -0.4770 -0.4770 -0.2927 -0.2927 0.1047 0.1047 0.4232 0.4232 0.9455 0.9455 1.0238 1.0238 1.0655 1.0655 1.2867 1.2867 5.2531 5.2531 7.4726 7.4726 k = 0.2685 0.2685 0.2639 ( 4964 PWs) bands (ev): -12.9424 -12.9424 -12.7478 -12.7478 -12.0736 -12.0736 -10.6431 -10.6431 -5.8211 -5.8211 -5.3497 -5.3497 -4.3748 -4.3748 -3.8632 -3.8632 -3.5358 -3.5358 -2.3751 -2.3751 -2.0250 -2.0250 -1.2120 -1.2120 -0.5350 -0.5350 -0.4606 -0.4606 -0.2758 -0.2758 0.1134 0.1134 0.4365 0.4365 0.9741 0.9741 1.0196 1.0196 1.0630 1.0630 1.2871 1.2871 5.2560 5.2560 7.4516 7.4516 k = 0.2593 0.2593 0.2639 ( 4960 PWs) bands (ev): -12.9462 -12.9462 -12.7515 -12.7515 -12.0762 -12.0762 -10.6435 -10.6435 -5.8207 -5.8207 -5.3538 -5.3538 -4.3738 -4.3738 -3.8630 -3.8630 -3.5432 -3.5432 -2.3747 -2.3747 -2.0303 -2.0303 -1.1853 -1.1853 -0.5217 -0.5217 -0.4440 -0.4440 -0.2593 -0.2593 0.1222 0.1222 0.4479 0.4479 0.9807 0.9807 1.0320 1.0320 1.0597 1.0597 1.2875 1.2875 5.2519 5.2519 7.4464 7.4464 k = 0.2500 0.2500 0.2639 ( 4966 PWs) bands (ev): -12.9502 -12.9502 -12.7552 -12.7552 -12.0789 -12.0789 -10.6438 -10.6438 -5.8201 -5.8201 -5.3574 -5.3574 -4.3727 -4.3727 -3.8620 -3.8620 -3.5492 -3.5492 -2.3725 -2.3725 -2.0355 -2.0355 -1.1587 -1.1587 -0.5083 -0.5083 -0.4271 -0.4271 -0.2435 -0.2435 0.1308 0.1308 0.4567 0.4567 0.9767 0.9767 1.0395 1.0395 1.0657 1.0657 1.2879 1.2879 5.2403 5.2403 7.4574 7.4574 k = 0.2407 0.2407 0.2639 ( 4964 PWs) bands (ev): -12.9542 -12.9542 -12.7589 -12.7589 -12.0817 -12.0817 -10.6440 -10.6440 -5.8194 -5.8194 -5.3605 -5.3605 -4.3716 -4.3716 -3.8602 -3.8602 -3.5539 -3.5539 -2.3685 -2.3685 -2.0405 -2.0405 -1.1324 -1.1324 -0.4948 -0.4948 -0.4101 -0.4101 -0.2282 -0.2282 0.1393 0.1393 0.4625 0.4625 0.9729 0.9729 1.0301 1.0301 1.0827 1.0827 1.2883 1.2883 5.2215 5.2215 7.4847 7.4847 k = 0.2315 0.2315 0.2639 ( 4972 PWs) bands (ev): -12.9583 -12.9583 -12.7627 -12.7627 -12.0846 -12.0846 -10.6441 -10.6441 -5.8186 -5.8186 -5.3630 -5.3630 -4.3704 -4.3704 -3.8577 -3.8577 -3.5573 -3.5573 -2.3626 -2.3626 -2.0453 -2.0453 -1.1065 -1.1065 -0.4810 -0.4810 -0.3930 -0.3930 -0.2135 -0.2135 0.1476 0.1476 0.4647 0.4647 0.9718 0.9718 1.0145 1.0145 1.0977 1.0977 1.2887 1.2887 5.1962 5.1962 7.5276 7.5276 k = 0.2222 0.2222 0.2639 ( 4972 PWs) bands (ev): -12.9625 -12.9625 -12.7665 -12.7665 -12.0876 -12.0876 -10.6441 -10.6441 -5.8176 -5.8176 -5.3651 -5.3651 -4.3692 -4.3692 -3.8545 -3.8545 -3.5593 -3.5593 -2.3548 -2.3548 -2.0499 -2.0499 -1.0809 -1.0809 -0.4671 -0.4671 -0.3759 -0.3759 -0.1994 -0.1994 0.1557 0.1557 0.4631 0.4631 0.9734 0.9734 0.9947 0.9947 1.1087 1.1087 1.2891 1.2891 5.1653 5.1653 7.5851 7.5851 k = 0.2130 0.2130 0.2639 ( 4976 PWs) bands (ev): -12.9667 -12.9667 -12.7703 -12.7703 -12.0907 -12.0907 -10.6439 -10.6439 -5.8165 -5.8165 -5.3667 -5.3667 -4.3680 -4.3680 -3.8507 -3.8507 -3.5600 -3.5600 -2.3449 -2.3449 -2.0543 -2.0543 -1.0559 -1.0559 -0.4529 -0.4529 -0.3589 -0.3589 -0.1857 -0.1857 0.1636 0.1636 0.4578 0.4578 0.9657 0.9657 0.9834 0.9834 1.1154 1.1154 1.2896 1.2896 5.1301 5.1301 7.6555 7.6555 k = 0.2037 0.2037 0.2639 ( 4980 PWs) bands (ev): -12.9710 -12.9710 -12.7741 -12.7741 -12.0939 -12.0939 -10.6437 -10.6437 -5.8152 -5.8152 -5.3679 -5.3679 -4.3667 -4.3667 -3.8464 -3.8464 -3.5595 -3.5595 -2.3330 -2.3330 -2.0585 -2.0585 -1.0315 -1.0315 -0.4387 -0.4387 -0.3421 -0.3421 -0.1726 -0.1726 0.1712 0.1712 0.4489 0.4489 0.9371 0.9371 0.9916 0.9916 1.1181 1.1181 1.2900 1.2900 5.0917 5.0917 7.7373 7.7373 k = 0.1944 0.1944 0.2639 ( 4972 PWs) bands (ev): -12.9752 -12.9752 -12.7779 -12.7779 -12.0971 -12.0971 -10.6434 -10.6434 -5.8139 -5.8139 -5.3686 -5.3686 -4.3654 -4.3654 -3.8417 -3.8417 -3.5577 -3.5577 -2.3187 -2.3187 -2.0624 -2.0624 -1.0076 -1.0076 -0.4245 -0.4245 -0.3255 -0.3255 -0.1600 -0.1600 0.1785 0.1785 0.4369 0.4369 0.9026 0.9026 1.0040 1.0040 1.1172 1.1172 1.2904 1.2904 5.0515 5.0515 7.8286 7.8286 k = 0.1852 0.1852 0.2639 ( 4974 PWs) bands (ev): -12.9795 -12.9795 -12.7817 -12.7817 -12.1003 -12.1003 -10.6430 -10.6430 -5.8126 -5.8126 -5.3688 -5.3688 -4.3641 -4.3641 -3.8368 -3.8368 -3.5547 -3.5547 -2.3021 -2.3021 -2.0662 -2.0662 -0.9846 -0.9846 -0.4105 -0.4105 -0.3091 -0.3091 -0.1478 -0.1478 0.1854 0.1854 0.4224 0.4224 0.8632 0.8632 1.0191 1.0191 1.1130 1.1130 1.2909 1.2909 5.0104 5.0104 7.9273 7.9273 k = 0.1759 0.1759 0.2639 ( 4974 PWs) bands (ev): -12.9837 -12.9837 -12.7854 -12.7854 -12.1035 -12.1035 -10.6426 -10.6426 -5.8111 -5.8111 -5.3688 -5.3688 -4.3628 -4.3628 -3.8317 -3.8317 -3.5505 -3.5505 -2.2831 -2.2831 -2.0697 -2.0697 -0.9622 -0.9622 -0.3970 -0.3970 -0.2931 -0.2931 -0.1362 -0.1362 0.1920 0.1920 0.4059 0.4059 0.8194 0.8194 1.0362 1.0362 1.1060 1.1060 1.2914 1.2914 4.9694 4.9694 8.0316 8.0316 k = 0.1667 0.1667 0.2639 ( 4958 PWs) bands (ev): -12.9879 -12.9879 -12.7890 -12.7890 -12.1067 -12.1067 -10.6420 -10.6420 -5.8097 -5.8097 -5.3683 -5.3683 -4.3616 -4.3616 -3.8265 -3.8265 -3.5454 -3.5454 -2.2614 -2.2614 -2.0730 -2.0730 -0.9408 -0.9408 -0.3842 -0.3842 -0.2776 -0.2776 -0.1251 -0.1251 0.1980 0.1980 0.3880 0.3880 0.7717 0.7717 1.0547 1.0547 1.0967 1.0967 1.2919 1.2919 4.9293 4.9293 8.1394 8.1394 k = 0.1574 0.1574 0.2639 ( 4974 PWs) bands (ev): -12.9920 -12.9920 -12.7925 -12.7925 -12.1099 -12.1099 -10.6415 -10.6415 -5.8082 -5.8082 -5.3676 -5.3676 -4.3603 -4.3603 -3.8214 -3.8214 -3.5392 -3.5392 -2.2371 -2.2371 -2.0760 -2.0760 -0.9202 -0.9202 -0.3727 -0.3727 -0.2625 -0.2625 -0.1146 -0.1146 0.2035 0.2035 0.3694 0.3694 0.7207 0.7207 1.0733 1.0733 1.0859 1.0859 1.2924 1.2924 4.8906 4.8906 8.2487 8.2487 k = 0.1481 0.1481 0.2639 ( 4964 PWs) bands (ev): -12.9960 -12.9960 -12.7960 -12.7960 -12.1131 -12.1131 -10.6408 -10.6408 -5.8067 -5.8067 -5.3667 -5.3667 -4.3590 -4.3590 -3.8164 -3.8164 -3.5323 -3.5323 -2.2101 -2.2101 -2.0788 -2.0788 -0.9007 -0.9007 -0.3628 -0.3628 -0.2481 -0.2481 -0.1046 -0.1046 0.2083 0.2083 0.3505 0.3505 0.6673 0.6673 1.0706 1.0706 1.0950 1.0950 1.2930 1.2930 4.8539 4.8539 8.3575 8.3575 k = 0.1389 0.1389 0.2639 ( 4974 PWs) bands (ev): -12.9999 -12.9999 -12.7993 -12.7993 -12.1161 -12.1161 -10.6402 -10.6402 -5.8052 -5.8052 -5.3655 -5.3655 -4.3578 -4.3578 -3.8116 -3.8116 -3.5247 -3.5247 -2.1802 -2.1802 -2.0814 -2.0814 -0.8822 -0.8822 -0.3552 -0.3552 -0.2342 -0.2342 -0.0952 -0.0952 0.2123 0.2123 0.3318 0.3318 0.6126 0.6126 1.0559 1.0559 1.1147 1.1147 1.2936 1.2936 4.8193 4.8193 8.4636 8.4636 k = 0.1296 0.1296 0.2639 ( 4982 PWs) bands (ev): -13.0037 -13.0037 -12.8025 -12.8025 -12.1191 -12.1191 -10.6395 -10.6395 -5.8038 -5.8038 -5.3642 -5.3642 -4.3566 -4.3566 -3.8070 -3.8070 -3.5165 -3.5165 -2.1475 -2.1475 -2.0837 -2.0837 -0.8648 -0.8648 -0.3508 -0.3508 -0.2211 -0.2211 -0.0863 -0.0863 0.2150 0.2150 0.3142 0.3142 0.5579 0.5579 1.0397 1.0397 1.1344 1.1344 1.2942 1.2942 4.7871 4.7871 8.5648 8.5648 k = 0.1204 0.1204 0.2639 ( 4986 PWs) bands (ev): -13.0073 -13.0073 -12.8055 -12.8055 -12.1220 -12.1220 -10.6388 -10.6388 -5.8024 -5.8024 -5.3628 -5.3628 -4.3554 -4.3554 -3.8027 -3.8027 -3.5081 -3.5081 -2.1125 -2.1125 -2.0853 -2.0853 -0.8485 -0.8485 -0.3505 -0.3505 -0.2088 -0.2088 -0.0781 -0.0781 0.2159 0.2159 0.2982 0.2982 0.5049 0.5049 1.0223 1.0223 1.1535 1.1535 1.2949 1.2949 4.7574 4.7574 8.6589 8.6589 k = 0.1111 0.1111 0.2639 ( 4982 PWs) bands (ev): -13.0107 -13.0107 -12.8084 -12.8084 -12.1247 -12.1247 -10.6381 -10.6381 -5.8011 -5.8011 -5.3612 -5.3612 -4.3543 -4.3543 -3.7988 -3.7988 -3.4994 -3.4994 -2.0898 -2.0898 -2.0715 -2.0715 -0.8336 -0.8336 -0.3553 -0.3553 -0.1974 -0.1974 -0.0706 -0.0706 0.2142 0.2142 0.2849 0.2849 0.4553 0.4553 1.0042 1.0042 1.1719 1.1719 1.2957 1.2957 4.7303 4.7303 8.7432 8.7432 k = 0.1019 0.1019 0.2639 ( 4984 PWs) bands (ev): -13.0140 -13.0140 -12.8111 -12.8111 -12.1273 -12.1273 -10.6374 -10.6374 -5.7998 -5.7998 -5.3597 -5.3597 -4.3533 -4.3533 -3.7952 -3.7952 -3.4908 -3.4908 -2.0905 -2.0905 -2.0315 -2.0315 -0.8200 -0.8200 -0.3663 -0.3663 -0.1870 -0.1870 -0.0637 -0.0637 0.2092 0.2092 0.2751 0.2751 0.4109 0.4109 0.9856 0.9856 1.1892 1.1892 1.2966 1.2966 4.7057 4.7057 8.8147 8.8147 k = 0.0926 0.0926 0.2639 ( 4982 PWs) bands (ev): -13.0170 -13.0170 -12.8136 -12.8136 -12.1297 -12.1297 -10.6368 -10.6368 -5.7987 -5.7987 -5.3581 -5.3581 -4.3523 -4.3523 -3.7919 -3.7919 -3.4824 -3.4824 -2.0919 -2.0919 -1.9883 -1.9883 -0.8079 -0.8079 -0.3843 -0.3843 -0.1777 -0.1777 -0.0575 -0.0575 0.2009 0.2009 0.2688 0.2688 0.3733 0.3733 0.9667 0.9667 1.2053 1.2053 1.2977 1.2977 4.6836 4.6836 8.8703 8.8703 k = 0.0833 0.0833 0.2639 ( 4986 PWs) bands (ev): -13.0198 -13.0198 -12.8159 -12.8159 -12.1320 -12.1320 -10.6361 -10.6361 -5.7976 -5.7976 -5.3566 -5.3566 -4.3514 -4.3514 -3.7889 -3.7889 -3.4744 -3.4744 -2.0933 -2.0933 -1.9428 -1.9428 -0.7974 -0.7974 -0.4096 -0.4096 -0.1695 -0.1695 -0.0520 -0.0520 0.1909 0.1909 0.2648 0.2648 0.3438 0.3438 0.9479 0.9479 1.2199 1.2199 1.2989 1.2989 4.6640 4.6640 8.9082 8.9082 k = 0.0741 0.0741 0.2639 ( 4978 PWs) bands (ev): -13.0224 -13.0224 -12.8180 -12.8180 -12.1340 -12.1340 -10.6355 -10.6355 -5.7966 -5.7966 -5.3551 -5.3551 -4.3506 -4.3506 -3.7863 -3.7863 -3.4668 -3.4668 -2.0945 -2.0945 -1.8958 -1.8958 -0.7887 -0.7887 -0.4416 -0.4416 -0.1626 -0.1626 -0.0472 -0.0472 0.1805 0.1805 0.2614 0.2614 0.3227 0.3227 0.9295 0.9295 1.2329 1.2329 1.3004 1.3004 4.6468 4.6468 8.9299 8.9299 k = 0.0648 0.0648 0.2639 ( 4974 PWs) bands (ev): -13.0246 -13.0246 -12.8199 -12.8199 -12.1359 -12.1359 -10.6350 -10.6350 -5.7957 -5.7957 -5.3538 -5.3538 -4.3498 -4.3498 -3.7840 -3.7840 -3.4599 -3.4599 -2.0955 -2.0955 -1.8479 -1.8479 -0.7823 -0.7823 -0.4789 -0.4789 -0.1567 -0.1567 -0.0429 -0.0429 0.1711 0.1711 0.2576 0.2576 0.3096 0.3096 0.9119 0.9119 1.2441 1.2441 1.3023 1.3023 4.6318 4.6318 8.9396 8.9396 k = 0.0556 0.0556 0.2639 ( 4962 PWs) bands (ev): -13.0266 -13.0266 -12.8216 -12.8216 -12.1375 -12.1375 -10.6345 -10.6345 -5.7949 -5.7949 -5.3525 -5.3525 -4.3491 -4.3491 -3.7820 -3.7820 -3.4537 -3.4537 -2.0964 -2.0964 -1.8001 -1.8001 -0.7786 -0.7786 -0.5190 -0.5190 -0.1520 -0.1520 -0.0393 -0.0393 0.1632 0.1632 0.2535 0.2535 0.3028 0.3028 0.8954 0.8954 1.2533 1.2533 1.3045 1.3045 4.6190 4.6190 8.9420 8.9420 k = 0.0463 0.0463 0.2639 ( 4962 PWs) bands (ev): -13.0284 -13.0284 -12.8230 -12.8230 -12.1389 -12.1389 -10.6340 -10.6340 -5.7943 -5.7943 -5.3515 -5.3515 -4.3486 -4.3486 -3.7803 -3.7803 -3.4483 -3.4483 -2.0972 -2.0972 -1.7537 -1.7537 -0.7784 -0.7784 -0.5586 -0.5586 -0.1483 -0.1483 -0.0362 -0.0362 0.1569 0.1569 0.2499 0.2499 0.3001 0.3001 0.8804 0.8804 1.2606 1.2606 1.3070 1.3070 4.6084 4.6084 8.9406 8.9406 k = 0.0370 0.0370 0.2639 ( 4968 PWs) bands (ev): -13.0298 -13.0298 -12.8241 -12.8241 -12.1400 -12.1400 -10.6337 -10.6337 -5.7938 -5.7938 -5.3506 -5.3506 -4.3481 -4.3481 -3.7789 -3.7789 -3.4438 -3.4438 -2.0978 -2.0978 -1.7104 -1.7104 -0.7824 -0.7824 -0.5940 -0.5940 -0.1455 -0.1455 -0.0337 -0.0337 0.1521 0.1521 0.2472 0.2472 0.2996 0.2996 0.8673 0.8673 1.2661 1.2661 1.3097 1.3097 4.5998 4.5998 8.9375 8.9375 k = 0.0278 0.0278 0.2639 ( 4958 PWs) bands (ev): -13.0309 -13.0309 -12.8250 -12.8250 -12.1409 -12.1409 -10.6334 -10.6334 -5.7933 -5.7933 -5.3498 -5.3498 -4.3477 -4.3477 -3.7779 -3.7779 -3.4402 -3.4402 -2.0983 -2.0983 -1.6724 -1.6724 -0.7908 -0.7908 -0.6217 -0.6217 -0.1434 -0.1434 -0.0317 -0.0317 0.1486 0.1486 0.2456 0.2456 0.3001 0.3001 0.8566 0.8566 1.2699 1.2699 1.3122 1.3122 4.5931 4.5931 8.9342 8.9342 k = 0.0185 0.0185 0.2639 ( 4946 PWs) bands (ev): -13.0317 -13.0317 -12.8257 -12.8257 -12.1416 -12.1416 -10.6332 -10.6332 -5.7930 -5.7930 -5.3493 -5.3493 -4.3475 -4.3475 -3.7771 -3.7771 -3.4376 -3.4376 -2.0986 -2.0986 -1.6423 -1.6423 -0.8016 -0.8016 -0.6402 -0.6402 -0.1421 -0.1421 -0.0303 -0.0303 0.1462 0.1462 0.2448 0.2448 0.3009 0.3009 0.8487 0.8487 1.2724 1.2724 1.3143 1.3143 4.5884 4.5884 8.9315 8.9315 k = 0.0093 0.0093 0.2639 ( 4952 PWs) bands (ev): -13.0322 -13.0322 -12.8261 -12.8261 -12.1420 -12.1420 -10.6331 -10.6331 -5.7928 -5.7928 -5.3490 -5.3490 -4.3473 -4.3473 -3.7767 -3.7767 -3.4361 -3.4361 -2.0988 -2.0988 -1.6228 -1.6228 -0.8109 -0.8109 -0.6502 -0.6502 -0.1413 -0.1413 -0.0294 -0.0294 0.1448 0.1448 0.2444 0.2444 0.3015 0.3015 0.8438 0.8438 1.2738 1.2738 1.3157 1.3157 4.5856 4.5856 8.9296 8.9296 k = 0.0000 0.0000 0.2639 ( 4936 PWs) bands (ev): -13.0324 -13.0324 -12.8262 -12.8262 -12.1421 -12.1421 -10.6330 -10.6330 -5.7928 -5.7928 -5.3489 -5.3489 -4.3473 -4.3473 -3.7765 -3.7765 -3.4356 -3.4356 -2.0989 -2.0989 -1.6160 -1.6160 -0.8145 -0.8145 -0.6533 -0.6533 -0.1410 -0.1410 -0.0292 -0.0292 0.1443 0.1443 0.2443 0.2443 0.3018 0.3018 0.8422 0.8422 1.2742 1.2742 1.3162 1.3162 4.5847 4.5847 8.9290 8.9290 k = 0.0000 0.5000-0.0000 ( 4946 PWs) bands (ev): -13.0775 -13.0775 -12.5766 -12.5766 -12.0607 -12.0607 -10.6594 -10.6594 -5.9572 -5.9572 -5.4268 -5.4268 -4.5575 -4.5575 -3.9019 -3.9019 -3.7845 -3.7845 -3.0515 -3.0515 -1.0002 -1.0002 -0.7956 -0.7956 -0.6229 -0.6229 -0.2253 -0.2253 0.3428 0.3428 0.4595 0.4595 0.5418 0.5418 0.6148 0.6148 1.0032 1.0032 1.2423 1.2423 1.2795 1.2795 5.1272 5.1272 6.1739 6.1739 k = 0.0000 0.5000 0.0132 ( 4950 PWs) bands (ev): -13.0770 -13.0770 -12.5774 -12.5774 -12.0607 -12.0607 -10.6595 -10.6595 -5.9564 -5.9564 -5.4268 -5.4268 -4.5566 -4.5566 -3.9019 -3.9019 -3.7844 -3.7844 -3.0512 -3.0512 -1.0085 -1.0085 -0.7962 -0.7962 -0.6218 -0.6218 -0.2246 -0.2246 0.3442 0.3442 0.4626 0.4626 0.5416 0.5416 0.6147 0.6147 1.0031 1.0031 1.2423 1.2423 1.2793 1.2793 5.1309 5.1309 6.1746 6.1746 k = 0.0000 0.5000 0.0264 ( 4946 PWs) bands (ev): -13.0752 -13.0752 -12.5797 -12.5797 -12.0607 -12.0607 -10.6595 -10.6595 -5.9542 -5.9542 -5.4268 -5.4268 -4.5540 -4.5540 -3.9019 -3.9019 -3.7840 -3.7840 -3.0502 -3.0502 -1.0328 -1.0328 -0.7981 -0.7981 -0.6185 -0.6185 -0.2225 -0.2225 0.3476 0.3476 0.4725 0.4725 0.5412 0.5412 0.6144 0.6144 1.0031 1.0031 1.2421 1.2421 1.2786 1.2786 5.1418 5.1418 6.1768 6.1768 k = 0.0000 0.5000 0.0396 ( 4952 PWs) bands (ev): -13.0723 -13.0723 -12.5834 -12.5834 -12.0607 -12.0607 -10.6595 -10.6595 -5.9506 -5.9506 -5.4268 -5.4268 -4.5496 -4.5496 -3.9020 -3.9020 -3.7834 -3.7834 -3.0485 -3.0485 -1.0716 -1.0716 -0.8009 -0.8009 -0.6132 -0.6132 -0.2190 -0.2190 0.3506 0.3506 0.4899 0.4899 0.5407 0.5407 0.6139 0.6139 1.0030 1.0030 1.2416 1.2416 1.2777 1.2777 5.1598 5.1598 6.1803 6.1803 k = 0.0000 0.5000 0.0528 ( 4952 PWs) bands (ev): -13.0683 -13.0683 -12.5886 -12.5886 -12.0606 -12.0606 -10.6596 -10.6596 -5.9456 -5.9456 -5.4267 -5.4267 -4.5436 -4.5436 -3.9020 -3.9020 -3.7826 -3.7826 -3.0462 -3.0462 -1.1228 -1.1228 -0.8046 -0.8046 -0.6063 -0.6063 -0.2141 -0.2141 0.3514 0.3514 0.5144 0.5144 0.5403 0.5403 0.6133 0.6133 1.0028 1.0028 1.2405 1.2405 1.2769 1.2769 5.1847 5.1847 6.1851 6.1851 k = 0.0000 0.5000 0.0660 ( 4952 PWs) bands (ev): -13.0632 -13.0632 -12.5951 -12.5951 -12.0606 -12.0606 -10.6596 -10.6596 -5.9394 -5.9394 -5.4267 -5.4267 -4.5360 -4.5360 -3.9020 -3.9020 -3.7815 -3.7815 -3.0431 -3.0431 -1.1840 -1.1840 -0.8088 -0.8088 -0.5981 -0.5981 -0.2079 -0.2079 0.3494 0.3494 0.5349 0.5349 0.5499 0.5499 0.6125 0.6125 1.0027 1.0027 1.2385 1.2385 1.2767 1.2767 5.2160 5.2160 6.1911 6.1911 k = 0.0000 0.5000 0.0792 ( 4948 PWs) bands (ev): -13.0570 -13.0570 -12.6029 -12.6029 -12.0606 -12.0606 -10.6597 -10.6597 -5.9322 -5.9322 -5.4267 -5.4267 -4.5269 -4.5269 -3.9020 -3.9020 -3.7802 -3.7802 -3.0393 -3.0393 -1.2528 -1.2528 -0.8134 -0.8134 -0.5889 -0.5889 -0.2005 -0.2005 0.3445 0.3445 0.5354 0.5354 0.5835 0.5835 0.6116 0.6116 1.0025 1.0025 1.2352 1.2352 1.2775 1.2775 5.2533 5.2533 6.1980 6.1980 k = 0.0000 0.5000 0.0923 ( 4954 PWs) bands (ev): -13.0499 -13.0499 -12.6120 -12.6120 -12.0605 -12.0605 -10.6598 -10.6598 -5.9242 -5.9242 -5.4266 -5.4266 -4.5165 -4.5165 -3.9020 -3.9020 -3.7786 -3.7786 -3.0347 -3.0347 -1.3272 -1.3272 -0.8181 -0.8181 -0.5790 -0.5790 -0.1919 -0.1919 0.3374 0.3374 0.5339 0.5339 0.6106 0.6106 0.6208 0.6208 1.0023 1.0023 1.2307 1.2307 1.2794 1.2794 5.2958 5.2958 6.2058 6.2058 k = 0.0000 0.5000 0.1055 ( 4966 PWs) bands (ev): -13.0418 -13.0418 -12.6221 -12.6221 -12.0605 -12.0605 -10.6599 -10.6599 -5.9156 -5.9156 -5.4266 -5.4266 -4.5049 -4.5049 -3.9021 -3.9021 -3.7768 -3.7768 -3.0293 -3.0293 -1.4051 -1.4051 -0.8227 -0.8227 -0.5686 -0.5686 -0.1822 -0.1822 0.3285 0.3285 0.5321 0.5321 0.6097 0.6097 0.6584 0.6584 1.0020 1.0020 1.2250 1.2250 1.2825 1.2825 5.3429 5.3429 6.2142 6.2142 k = 0.0000 0.5000 0.1187 ( 4972 PWs) bands (ev): -13.0328 -13.0328 -12.6332 -12.6332 -12.0605 -12.0605 -10.6600 -10.6600 -5.9065 -5.9065 -5.4265 -5.4265 -4.4923 -4.4923 -3.9021 -3.9021 -3.7747 -3.7747 -3.0230 -3.0230 -1.4849 -1.4849 -0.8272 -0.8272 -0.5582 -0.5582 -0.1715 -0.1715 0.3180 0.3180 0.5300 0.5300 0.6088 0.6088 0.6950 0.6950 1.0018 1.0018 1.2186 1.2186 1.2865 1.2865 5.3936 5.3936 6.2230 6.2230 k = 0.0000 0.5000 0.1319 ( 4972 PWs) bands (ev): -13.0231 -13.0231 -12.6451 -12.6451 -12.0604 -12.0604 -10.6601 -10.6601 -5.8972 -5.8972 -5.4265 -5.4265 -4.4789 -4.4789 -3.9021 -3.9021 -3.7724 -3.7724 -3.0159 -3.0159 -1.5649 -1.5649 -0.8315 -0.8315 -0.5477 -0.5477 -0.1601 -0.1601 0.3064 0.3064 0.5278 0.5278 0.6079 0.6079 0.7294 0.7294 1.0015 1.0015 1.2116 1.2116 1.2914 1.2914 5.4469 5.4469 6.2319 6.2319 k = 0.0000 0.5000 0.1451 ( 4964 PWs) bands (ev): -13.0127 -13.0127 -12.6577 -12.6577 -12.0604 -12.0604 -10.6602 -10.6602 -5.8881 -5.8881 -5.4264 -5.4264 -4.4652 -4.4652 -3.9022 -3.9022 -3.7699 -3.7699 -3.0078 -3.0078 -1.6438 -1.6438 -0.8354 -0.8354 -0.5376 -0.5376 -0.1480 -0.1480 0.2939 0.2939 0.5256 0.5256 0.6071 0.6071 0.7611 0.7611 1.0013 1.0013 1.2043 1.2043 1.2968 1.2968 5.5017 5.5017 6.2406 6.2406 k = 0.0000 0.5000 0.1583 ( 4952 PWs) bands (ev): -13.0019 -13.0019 -12.6707 -12.6707 -12.0603 -12.0603 -10.6603 -10.6603 -5.8791 -5.8791 -5.4264 -5.4264 -4.4514 -4.4514 -3.9022 -3.9022 -3.7673 -3.7673 -2.9990 -2.9990 -1.7202 -1.7202 -0.8390 -0.8390 -0.5279 -0.5279 -0.1355 -0.1355 0.2808 0.2808 0.5234 0.5234 0.6064 0.6064 0.7895 0.7895 1.0011 1.0011 1.1971 1.1971 1.3027 1.3027 5.5567 5.5567 6.2491 6.2491 k = 0.0000 0.5000 0.1715 ( 4966 PWs) bands (ev): -12.9907 -12.9907 -12.6838 -12.6838 -12.0603 -12.0603 -10.6604 -10.6604 -5.8707 -5.8707 -5.4263 -5.4263 -4.4379 -4.4379 -3.9022 -3.9022 -3.7646 -3.7646 -2.9895 -2.9895 -1.7927 -1.7927 -0.8421 -0.8421 -0.5189 -0.5189 -0.1229 -0.1229 0.2675 0.2675 0.5213 0.5213 0.6058 0.6058 0.8144 0.8144 1.0008 1.0008 1.1901 1.1901 1.3087 1.3087 5.6104 5.6104 6.2569 6.2569 k = 0.0000 0.5000 0.1847 ( 4962 PWs) bands (ev): -12.9795 -12.9795 -12.6969 -12.6969 -12.0603 -12.0603 -10.6605 -10.6605 -5.8630 -5.8630 -5.4263 -5.4263 -4.4250 -4.4250 -3.9022 -3.9022 -3.7620 -3.7620 -2.9795 -2.9795 -1.8599 -1.8599 -0.8449 -0.8449 -0.5107 -0.5107 -0.1104 -0.1104 0.2543 0.2543 0.5193 0.5193 0.6052 0.6052 0.8356 0.8356 1.0007 1.0007 1.1835 1.1835 1.3146 1.3146 5.6615 5.6615 6.2639 6.2639 k = 0.0000 0.5000 0.1979 ( 4966 PWs) bands (ev): -12.9686 -12.9686 -12.7094 -12.7094 -12.0602 -12.0602 -10.6606 -10.6606 -5.8562 -5.8562 -5.4262 -5.4262 -4.4133 -4.4133 -3.9022 -3.9022 -3.7594 -3.7594 -2.9694 -2.9694 -1.9204 -1.9204 -0.8473 -0.8473 -0.5035 -0.5035 -0.0984 -0.0984 0.2416 0.2416 0.5175 0.5175 0.6048 0.6048 0.8533 0.8533 1.0005 1.0005 1.1776 1.1776 1.3202 1.3202 5.7083 5.7083 6.2700 6.2700 k = 0.0000 0.5000 0.2111 ( 4968 PWs) bands (ev): -12.9584 -12.9584 -12.7210 -12.7210 -12.0602 -12.0602 -10.6606 -10.6606 -5.8504 -5.8504 -5.4262 -5.4262 -4.4031 -4.4031 -3.9023 -3.9023 -3.7571 -3.7571 -2.9597 -2.9597 -1.9729 -1.9729 -0.8492 -0.8492 -0.4973 -0.4973 -0.0874 -0.0874 0.2300 0.2300 0.5159 0.5159 0.6044 0.6044 0.8675 0.8675 1.0003 1.0003 1.1725 1.1725 1.3252 1.3252 5.7493 5.7493 6.2749 6.2749 k = 0.0000 0.5000 0.2243 ( 4964 PWs) bands (ev): -12.9494 -12.9494 -12.7312 -12.7312 -12.0602 -12.0602 -10.6607 -10.6607 -5.8457 -5.8457 -5.4261 -5.4261 -4.3947 -4.3947 -3.9023 -3.9023 -3.7551 -3.7551 -2.9510 -2.9510 -2.0157 -2.0157 -0.8507 -0.8507 -0.4925 -0.4925 -0.0780 -0.0780 0.2201 0.2201 0.5146 0.5146 0.6041 0.6041 0.8784 0.8784 1.0002 1.0002 1.1684 1.1684 1.3293 1.3293 5.7831 5.7831 6.2787 6.2787 k = 0.0000 0.5000 0.2375 ( 4964 PWs) bands (ev): -12.9423 -12.9423 -12.7392 -12.7392 -12.0602 -12.0602 -10.6607 -10.6607 -5.8423 -5.8423 -5.4261 -5.4261 -4.3885 -4.3885 -3.9023 -3.9023 -3.7536 -3.7536 -2.9441 -2.9441 -2.0476 -2.0476 -0.8517 -0.8517 -0.4889 -0.4889 -0.0707 -0.0707 0.2124 0.2124 0.5137 0.5137 0.6040 0.6040 0.8860 0.8860 1.0002 1.0002 1.1653 1.1653 1.3324 1.3324 5.8083 5.8083 6.2814 6.2814 k = 0.0000 0.5000 0.2507 ( 4972 PWs) bands (ev): -12.9376 -12.9376 -12.7443 -12.7443 -12.0602 -12.0602 -10.6608 -10.6608 -5.8402 -5.8402 -5.4261 -5.4261 -4.3847 -4.3847 -3.9023 -3.9023 -3.7526 -3.7526 -2.9396 -2.9396 -2.0673 -2.0673 -0.8524 -0.8524 -0.4868 -0.4868 -0.0660 -0.0660 0.2075 0.2075 0.5131 0.5131 0.6038 0.6038 0.8906 0.8906 1.0001 1.0001 1.1635 1.1635 1.3343 1.3343 5.8239 5.8239 6.2829 6.2829 k = 0.0000 0.5000 0.2639 ( 4972 PWs) bands (ev): -12.9360 -12.9360 -12.7461 -12.7461 -12.0601 -12.0601 -10.6608 -10.6608 -5.8395 -5.8395 -5.4261 -5.4261 -4.3834 -4.3834 -3.9023 -3.9023 -3.7523 -3.7523 -2.9380 -2.9380 -2.0739 -2.0739 -0.8526 -0.8526 -0.4860 -0.4860 -0.0644 -0.0644 0.2058 0.2058 0.5129 0.5129 0.6038 0.6038 0.8921 0.8921 1.0001 1.0001 1.1629 1.1629 1.3350 1.3350 5.8292 5.8292 6.2835 6.2835 k = 0.5000 0.5000-0.0000 ( 4952 PWs) bands (ev): -13.0319 -13.0319 -12.5352 -12.5352 -12.0504 -12.0504 -10.6222 -10.6222 -5.9269 -5.9269 -5.2234 -5.2234 -4.5400 -4.5400 -3.7641 -3.7641 -3.1661 -3.1661 -1.8433 -1.8433 -1.7914 -1.7914 -1.7227 -1.7227 -0.9410 -0.9410 -0.5003 -0.5003 -0.4964 -0.4964 -0.1274 -0.1274 0.0187 0.0187 0.1193 0.1193 1.0032 1.0032 1.2174 1.2174 1.2268 1.2268 3.9124 3.9124 8.7327 8.7327 k = 0.5000 0.5000 0.0132 ( 4968 PWs) bands (ev): -13.0313 -13.0313 -12.5359 -12.5359 -12.0504 -12.0504 -10.6222 -10.6222 -5.9262 -5.9262 -5.2234 -5.2234 -4.5393 -4.5393 -3.7641 -3.7641 -3.1661 -3.1661 -1.8429 -1.8429 -1.7915 -1.7915 -1.7221 -1.7221 -0.9446 -0.9446 -0.5023 -0.5023 -0.4971 -0.4971 -0.1266 -0.1266 0.0185 0.0185 0.1199 0.1199 1.0025 1.0025 1.2177 1.2177 1.2273 1.2273 3.9183 3.9183 8.7334 8.7334 k = 0.5000 0.5000 0.0264 ( 4960 PWs) bands (ev): -13.0296 -13.0296 -12.5381 -12.5381 -12.0504 -12.0504 -10.6223 -10.6223 -5.9240 -5.9240 -5.2234 -5.2234 -4.5370 -4.5370 -3.7643 -3.7643 -3.1661 -3.1661 -1.8418 -1.8418 -1.7919 -1.7919 -1.7203 -1.7203 -0.9553 -0.9553 -0.5079 -0.5079 -0.4994 -0.4994 -0.1242 -0.1242 0.0177 0.0177 0.1217 0.1217 1.0003 1.0003 1.2186 1.2186 1.2286 1.2286 3.9357 3.9357 8.7355 8.7355 k = 0.5000 0.5000 0.0396 ( 4952 PWs) bands (ev): -13.0268 -13.0268 -12.5418 -12.5418 -12.0504 -12.0504 -10.6223 -10.6223 -5.9204 -5.9204 -5.2234 -5.2234 -4.5332 -4.5332 -3.7646 -3.7646 -3.1661 -3.1661 -1.8402 -1.8402 -1.7924 -1.7924 -1.7174 -1.7174 -0.9729 -0.9729 -0.5170 -0.5170 -0.5032 -0.5032 -0.1205 -0.1205 0.0165 0.0165 0.1246 0.1246 0.9968 0.9968 1.2201 1.2201 1.2308 1.2308 3.9641 3.9641 8.7390 8.7390 k = 0.5000 0.5000 0.0528 ( 4960 PWs) bands (ev): -13.0229 -13.0229 -12.5468 -12.5468 -12.0503 -12.0503 -10.6223 -10.6223 -5.9156 -5.9156 -5.2235 -5.2235 -4.5280 -4.5280 -3.7649 -3.7649 -3.1661 -3.1661 -1.8384 -1.8384 -1.7928 -1.7928 -1.7134 -1.7134 -0.9968 -0.9968 -0.5289 -0.5289 -0.5085 -0.5085 -0.1157 -0.1157 0.0148 0.0148 0.1286 0.1286 0.9919 0.9919 1.2221 1.2221 1.2337 1.2337 4.0030 4.0030 8.7437 8.7437 k = 0.5000 0.5000 0.0660 ( 4960 PWs) bands (ev): -13.0179 -13.0179 -12.5532 -12.5532 -12.0503 -12.0503 -10.6224 -10.6224 -5.9096 -5.9096 -5.2235 -5.2235 -4.5214 -4.5214 -3.7654 -3.7654 -3.1661 -3.1661 -1.8370 -1.8370 -1.7925 -1.7925 -1.7083 -1.7083 -1.0263 -1.0263 -0.5431 -0.5431 -0.5150 -0.5150 -0.1101 -0.1101 0.0129 0.0129 0.1336 0.1336 0.9857 0.9857 1.2245 1.2245 1.2374 1.2374 4.0512 4.0512 8.7495 8.7495 k = 0.5000 0.5000 0.0792 ( 4948 PWs) bands (ev): -13.0118 -13.0118 -12.5609 -12.5609 -12.0503 -12.0503 -10.6224 -10.6224 -5.9026 -5.9026 -5.2236 -5.2236 -4.5135 -4.5135 -3.7659 -3.7659 -3.1661 -3.1661 -1.8367 -1.8367 -1.7911 -1.7911 -1.7024 -1.7024 -1.0607 -1.0607 -0.5591 -0.5591 -0.5228 -0.5228 -0.1040 -0.1040 0.0107 0.0107 0.1395 0.1395 0.9785 0.9785 1.2274 1.2274 1.2416 1.2416 4.1077 4.1077 8.7564 8.7564 k = 0.5000 0.5000 0.0923 ( 4924 PWs) bands (ev): -13.0048 -13.0048 -12.5697 -12.5697 -12.0502 -12.0502 -10.6225 -10.6225 -5.8948 -5.8948 -5.2237 -5.2237 -4.5043 -4.5043 -3.7665 -3.7665 -3.1661 -3.1661 -1.8381 -1.8381 -1.7878 -1.7878 -1.6956 -1.6956 -1.0989 -1.0989 -0.5762 -0.5762 -0.5316 -0.5316 -0.0977 -0.0977 0.0084 0.0084 0.1461 0.1461 0.9703 0.9703 1.2306 1.2306 1.2464 1.2464 4.1710 4.1710 8.7640 8.7640 k = 0.5000 0.5000 0.1055 ( 4928 PWs) bands (ev): -12.9969 -12.9969 -12.5796 -12.5796 -12.0502 -12.0502 -10.6226 -10.6226 -5.8863 -5.8863 -5.2238 -5.2238 -4.4941 -4.4941 -3.7671 -3.7671 -3.1661 -3.1661 -1.8417 -1.8417 -1.7827 -1.7827 -1.6882 -1.6882 -1.1398 -1.1398 -0.5939 -0.5939 -0.5413 -0.5413 -0.0913 -0.0913 0.0060 0.0060 0.1534 0.1534 0.9612 0.9612 1.2341 1.2341 1.2514 1.2514 4.2397 4.2397 8.7722 8.7722 k = 0.5000 0.5000 0.1187 ( 4916 PWs) bands (ev): -12.9882 -12.9882 -12.5904 -12.5904 -12.0502 -12.0502 -10.6226 -10.6226 -5.8775 -5.8775 -5.2239 -5.2239 -4.4830 -4.4830 -3.7678 -3.7678 -3.1661 -3.1661 -1.8473 -1.8473 -1.7757 -1.7757 -1.6802 -1.6802 -1.1822 -1.1822 -0.6120 -0.6120 -0.5516 -0.5516 -0.0851 -0.0851 0.0036 0.0036 0.1613 0.1613 0.9514 0.9514 1.2377 1.2377 1.2567 1.2567 4.3122 4.3122 8.7807 8.7807 k = 0.5000 0.5000 0.1319 ( 4908 PWs) bands (ev): -12.9787 -12.9787 -12.6020 -12.6020 -12.0501 -12.0501 -10.6227 -10.6227 -5.8684 -5.8684 -5.2240 -5.2240 -4.4712 -4.4712 -3.7685 -3.7685 -3.1661 -3.1661 -1.8548 -1.8548 -1.7675 -1.7675 -1.6719 -1.6719 -1.2249 -1.2249 -0.6299 -0.6299 -0.5624 -0.5624 -0.0792 -0.0792 0.0012 0.0012 0.1694 0.1694 0.9413 0.9413 1.2414 1.2414 1.2621 1.2621 4.3868 4.3868 8.7894 8.7894 k = 0.5000 0.5000 0.1451 ( 4928 PWs) bands (ev): -12.9686 -12.9686 -12.6142 -12.6142 -12.0501 -12.0501 -10.6228 -10.6228 -5.8595 -5.8595 -5.2241 -5.2241 -4.4590 -4.4590 -3.7692 -3.7692 -3.1661 -3.1661 -1.8638 -1.8638 -1.7582 -1.7582 -1.6635 -1.6635 -1.2670 -1.2670 -0.6473 -0.6473 -0.5734 -0.5734 -0.0737 -0.0737 -0.0010 -0.0010 0.1778 0.1778 0.9308 0.9308 1.2451 1.2451 1.2674 1.2674 4.4618 4.4618 8.7978 8.7978 k = 0.5000 0.5000 0.1583 ( 4940 PWs) bands (ev): -12.9581 -12.9581 -12.6267 -12.6267 -12.0501 -12.0501 -10.6228 -10.6228 -5.8507 -5.8507 -5.2242 -5.2242 -4.4466 -4.4466 -3.7699 -3.7699 -3.1661 -3.1661 -1.8741 -1.8741 -1.7482 -1.7482 -1.6551 -1.6551 -1.3072 -1.3072 -0.6640 -0.6640 -0.5843 -0.5843 -0.0686 -0.0686 -0.0031 -0.0031 0.1862 0.1862 0.9205 0.9205 1.2487 1.2487 1.2725 1.2725 4.5354 4.5354 8.8059 8.8059 k = 0.5000 0.5000 0.1715 ( 4944 PWs) bands (ev): -12.9473 -12.9473 -12.6395 -12.6395 -12.0500 -12.0500 -10.6229 -10.6229 -5.8425 -5.8425 -5.2243 -5.2243 -4.4345 -4.4345 -3.7705 -3.7705 -3.1661 -3.1661 -1.8853 -1.8853 -1.7378 -1.7378 -1.6470 -1.6470 -1.3447 -1.3447 -0.6795 -0.6795 -0.5948 -0.5948 -0.0640 -0.0640 -0.0050 -0.0050 0.1943 0.1943 0.9104 0.9104 1.2520 1.2520 1.2773 1.2773 4.6059 4.6059 8.8133 8.8133 k = 0.5000 0.5000 0.1847 ( 4944 PWs) bands (ev): -12.9365 -12.9365 -12.6521 -12.6521 -12.0500 -12.0500 -10.6230 -10.6230 -5.8349 -5.8349 -5.2244 -5.2244 -4.4229 -4.4229 -3.7711 -3.7711 -3.1661 -3.1661 -1.8970 -1.8970 -1.7273 -1.7273 -1.6394 -1.6394 -1.3788 -1.3788 -0.6936 -0.6936 -0.6046 -0.6046 -0.0600 -0.0600 -0.0067 -0.0067 0.2020 0.2020 0.9009 0.9009 1.2552 1.2552 1.2818 1.2818 4.6715 4.6715 8.8199 8.8199 k = 0.5000 0.5000 0.1979 ( 4936 PWs) bands (ev): -12.9260 -12.9260 -12.6642 -12.6642 -12.0500 -12.0500 -10.6230 -10.6230 -5.8282 -5.8282 -5.2244 -5.2244 -4.4122 -4.4122 -3.7716 -3.7716 -3.1661 -3.1661 -1.9086 -1.9086 -1.7171 -1.7171 -1.6325 -1.6325 -1.4088 -1.4088 -0.7061 -0.7061 -0.6135 -0.6135 -0.0565 -0.0565 -0.0081 -0.0081 0.2090 0.2090 0.8923 0.8923 1.2579 1.2579 1.2857 1.2857 4.7305 4.7305 8.8255 8.8255 k = 0.5000 0.5000 0.2111 ( 4928 PWs) bands (ev): -12.9162 -12.9162 -12.6753 -12.6753 -12.0500 -12.0500 -10.6231 -10.6231 -5.8225 -5.8225 -5.2245 -5.2245 -4.4029 -4.4029 -3.7720 -3.7720 -3.1661 -3.1661 -1.9193 -1.9193 -1.7075 -1.7075 -1.6265 -1.6265 -1.4344 -1.4344 -0.7166 -0.7166 -0.6212 -0.6212 -0.0537 -0.0537 -0.0093 -0.0093 0.2152 0.2152 0.8848 0.8848 1.2603 1.2603 1.2890 1.2890 4.7813 4.7813 8.8301 8.8301 k = 0.5000 0.5000 0.2243 ( 4912 PWs) bands (ev): -12.9077 -12.9077 -12.6850 -12.6850 -12.0499 -12.0499 -10.6231 -10.6231 -5.8179 -5.8179 -5.2246 -5.2246 -4.3952 -4.3952 -3.7724 -3.7724 -3.1661 -3.1661 -1.9287 -1.9287 -1.6990 -1.6990 -1.6216 -1.6216 -1.4550 -1.4550 -0.7251 -0.7251 -0.6275 -0.6275 -0.0515 -0.0515 -0.0102 -0.0102 0.2202 0.2202 0.8787 0.8787 1.2622 1.2622 1.2917 1.2917 4.8225 4.8225 8.8336 8.8336 k = 0.5000 0.5000 0.2375 ( 4912 PWs) bands (ev): -12.9009 -12.9009 -12.6925 -12.6925 -12.0499 -12.0499 -10.6231 -10.6231 -5.8145 -5.8145 -5.2246 -5.2246 -4.3894 -4.3894 -3.7726 -3.7726 -3.1661 -3.1661 -1.9359 -1.9359 -1.6923 -1.6923 -1.6180 -1.6180 -1.4703 -1.4703 -0.7313 -0.7313 -0.6321 -0.6321 -0.0499 -0.0499 -0.0109 -0.0109 0.2239 0.2239 0.8741 0.8741 1.2636 1.2636 1.2936 1.2936 4.8528 4.8528 8.8361 8.8361 k = 0.5000 0.5000 0.2507 ( 4872 PWs) bands (ev): -12.8965 -12.8965 -12.6974 -12.6974 -12.0499 -12.0499 -10.6231 -10.6231 -5.8125 -5.8125 -5.2246 -5.2246 -4.3859 -4.3859 -3.7728 -3.7728 -3.1661 -3.1661 -1.9404 -1.9404 -1.6878 -1.6878 -1.6158 -1.6158 -1.4797 -1.4797 -0.7350 -0.7350 -0.6350 -0.6350 -0.0489 -0.0489 -0.0113 -0.0113 0.2263 0.2263 0.8714 0.8714 1.2645 1.2645 1.2948 1.2948 4.8714 4.8714 8.8376 8.8376 k = 0.5000 0.5000 0.2639 ( 4880 PWs) bands (ev): -12.8949 -12.8949 -12.6991 -12.6991 -12.0499 -12.0499 -10.6231 -10.6231 -5.8118 -5.8118 -5.2246 -5.2246 -4.3847 -4.3847 -3.7728 -3.7728 -3.1661 -3.1661 -1.9420 -1.9420 -1.6863 -1.6863 -1.6151 -1.6151 -1.4829 -1.4829 -0.7363 -0.7363 -0.6359 -0.6359 -0.0486 -0.0486 -0.0114 -0.0114 0.2270 0.2270 0.8704 0.8704 1.2647 1.2647 1.2952 1.2952 4.8777 4.8777 8.8381 8.8381 Writing output data file HgNCl3.save init_run : 0.77s CPU 1.09s WALL ( 1 calls) electrons : 138.03s CPU 141.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 138.02s CPU 141.02s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.12s CPU 0.19s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 329 calls) cegterg : 128.03s CPU 129.73s WALL ( 425 calls) Called by sum_band: Called by *egterg: h_psi : 71.88s CPU 72.93s WALL ( 7557 calls) s_psi : 5.55s CPU 5.71s WALL ( 7557 calls) g_psi : 0.26s CPU 0.28s WALL ( 6803 calls) cdiaghg : 40.38s CPU 41.08s WALL ( 7132 calls) cegterg:over : 6.09s CPU 6.16s WALL ( 6803 calls) cegterg:upda : 5.00s CPU 5.13s WALL ( 6803 calls) cegterg:last : 3.25s CPU 3.20s WALL ( 1401 calls) cdiaghg:chol : 2.41s CPU 2.35s WALL ( 7132 calls) cdiaghg:inve : 1.34s CPU 1.47s WALL ( 7132 calls) cdiaghg:para : 2.45s CPU 2.39s WALL ( 14264 calls) Called by h_psi: h_psi:vloc : 59.23s CPU 60.37s WALL ( 7557 calls) h_psi:vnl : 12.34s CPU 12.30s WALL ( 7557 calls) add_vuspsi : 6.42s CPU 6.44s WALL ( 7557 calls) General routines calbec : 5.89s CPU 5.84s WALL ( 7557 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 54.14s CPU 55.17s WALL ( 761860 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.23s CPU 0.25s WALL ( 658 calls) Parallel routines fft_scatter : 22.32s CPU 22.86s WALL ( 761883 calls) PWSCF : 2m34.96s CPU 2m57.07s WALL This run was terminated on: 17: 3: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=