Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:32 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: ./RbBH4.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 45 13 2388 1011 162 Max 82 46 15 2391 1028 164 Sum 2917 1649 489 85993 36705 5875 bravais-lattice index = 14 lattice parameter (alat) = 10.6054 a.u. unit-cell volume = 869.0505 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.605445 celldm(2)= 1.000000 celldm(3)= 0.728548 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 0.728548 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.372592 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) Rb 9.00 85.46780 Rb( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 318 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 2) = ( 0.0000000 0.0178571 -0.0000000), wk = 0.0031447 k( 3) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0031447 k( 4) = ( 0.0000000 0.0535714 -0.0000000), wk = 0.0031447 k( 5) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0031447 k( 6) = ( 0.0000000 0.0892857 -0.0000000), wk = 0.0031447 k( 7) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0031447 k( 8) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0031447 k( 9) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0031447 k( 10) = ( 0.0000000 0.1607143 -0.0000000), wk = 0.0031447 k( 11) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0031447 k( 12) = ( 0.0000000 0.1964286 -0.0000000), wk = 0.0031447 k( 13) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0031447 k( 14) = ( 0.0000000 0.2321429 -0.0000000), wk = 0.0031447 k( 15) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0031447 k( 16) = ( 0.0000000 0.2678571 -0.0000000), wk = 0.0031447 k( 17) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0031447 k( 18) = ( 0.0000000 0.3035714 -0.0000000), wk = 0.0031447 k( 19) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0031447 k( 20) = ( 0.0000000 0.3392857 -0.0000000), wk = 0.0031447 k( 21) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0031447 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0031447 k( 23) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0031447 k( 24) = ( 0.0000000 0.4107143 -0.0000000), wk = 0.0031447 k( 25) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0031447 k( 26) = ( 0.0000000 0.4464286 -0.0000000), wk = 0.0031447 k( 27) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0031447 k( 28) = ( 0.0000000 0.4821429 -0.0000000), wk = 0.0031447 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031447 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031447 k( 31) = ( 0.0178571 0.5000000 -0.0000000), wk = 0.0031447 k( 32) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0031447 k( 33) = ( 0.0535714 0.5000000 -0.0000000), wk = 0.0031447 k( 34) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0031447 k( 35) = ( 0.0892857 0.5000000 -0.0000000), wk = 0.0031447 k( 36) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0031447 k( 37) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0031447 k( 38) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0031447 k( 39) = ( 0.1607143 0.5000000 -0.0000000), wk = 0.0031447 k( 40) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0031447 k( 41) = ( 0.1964286 0.5000000 -0.0000000), wk = 0.0031447 k( 42) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0031447 k( 43) = ( 0.2321429 0.5000000 -0.0000000), wk = 0.0031447 k( 44) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0031447 k( 45) = ( 0.2678571 0.5000000 -0.0000000), wk = 0.0031447 k( 46) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0031447 k( 47) = ( 0.3035714 0.5000000 -0.0000000), wk = 0.0031447 k( 48) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0031447 k( 49) = ( 0.3392857 0.5000000 -0.0000000), wk = 0.0031447 k( 50) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0031447 k( 51) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0031447 k( 52) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0031447 k( 53) = ( 0.4107143 0.5000000 -0.0000000), wk = 0.0031447 k( 54) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0031447 k( 55) = ( 0.4464286 0.5000000 -0.0000000), wk = 0.0031447 k( 56) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0031447 k( 57) = ( 0.4821429 0.5000000 -0.0000000), wk = 0.0031447 k( 58) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031447 k( 59) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031447 k( 60) = ( 0.4875000 0.4875000 -0.0000000), wk = 0.0031447 k( 61) = ( 0.4750000 0.4750000 -0.0000000), wk = 0.0031447 k( 62) = ( 0.4625000 0.4625000 -0.0000000), wk = 0.0031447 k( 63) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0031447 k( 64) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0031447 k( 65) = ( 0.4250000 0.4250000 -0.0000000), wk = 0.0031447 k( 66) = ( 0.4125000 0.4125000 -0.0000000), wk = 0.0031447 k( 67) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0031447 k( 68) = ( 0.3875000 0.3875000 -0.0000000), wk = 0.0031447 k( 69) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0031447 k( 70) = ( 0.3625000 0.3625000 -0.0000000), wk = 0.0031447 k( 71) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0031447 k( 72) = ( 0.3375000 0.3375000 -0.0000000), wk = 0.0031447 k( 73) = ( 0.3250000 0.3250000 -0.0000000), wk = 0.0031447 k( 74) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0031447 k( 75) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0031447 k( 76) = ( 0.2875000 0.2875000 -0.0000000), wk = 0.0031447 k( 77) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0031447 k( 78) = ( 0.2625000 0.2625000 -0.0000000), wk = 0.0031447 k( 79) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0031447 k( 80) = ( 0.2375000 0.2375000 -0.0000000), wk = 0.0031447 k( 81) = ( 0.2250000 0.2250000 -0.0000000), wk = 0.0031447 k( 82) = ( 0.2125000 0.2125000 -0.0000000), wk = 0.0031447 k( 83) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0031447 k( 84) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0031447 k( 85) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0031447 k( 86) = ( 0.1625000 0.1625000 -0.0000000), wk = 0.0031447 k( 87) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0031447 k( 88) = ( 0.1375000 0.1375000 -0.0000000), wk = 0.0031447 k( 89) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0031447 k( 90) = ( 0.1125000 0.1125000 -0.0000000), wk = 0.0031447 k( 91) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0031447 k( 92) = ( 0.0875000 0.0875000 -0.0000000), wk = 0.0031447 k( 93) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0031447 k( 94) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0031447 k( 95) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0031447 k( 96) = ( 0.0375000 0.0375000 -0.0000000), wk = 0.0031447 k( 97) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0031447 k( 98) = ( 0.0125000 0.0125000 -0.0000000), wk = 0.0031447 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 101) = ( 0.0000000 0.0000000 0.0175973), wk = 0.0031447 k( 102) = ( 0.0000000 0.0000000 0.0351947), wk = 0.0031447 k( 103) = ( 0.0000000 0.0000000 0.0527920), wk = 0.0031447 k( 104) = ( 0.0000000 0.0000000 0.0703894), wk = 0.0031447 k( 105) = ( 0.0000000 0.0000000 0.0879867), wk = 0.0031447 k( 106) = ( 0.0000000 0.0000000 0.1055840), wk = 0.0031447 k( 107) = ( 0.0000000 0.0000000 0.1231814), wk = 0.0031447 k( 108) = ( 0.0000000 0.0000000 0.1407787), wk = 0.0031447 k( 109) = ( 0.0000000 0.0000000 0.1583761), wk = 0.0031447 k( 110) = ( 0.0000000 0.0000000 0.1759734), wk = 0.0031447 k( 111) = ( 0.0000000 0.0000000 0.1935707), wk = 0.0031447 k( 112) = ( 0.0000000 0.0000000 0.2111681), wk = 0.0031447 k( 113) = ( 0.0000000 0.0000000 0.2287654), wk = 0.0031447 k( 114) = ( 0.0000000 0.0000000 0.2463628), wk = 0.0031447 k( 115) = ( 0.0000000 0.0000000 0.2639601), wk = 0.0031447 k( 116) = ( 0.0000000 0.0000000 0.2815574), wk = 0.0031447 k( 117) = ( 0.0000000 0.0000000 0.2991548), wk = 0.0031447 k( 118) = ( 0.0000000 0.0000000 0.3167521), wk = 0.0031447 k( 119) = ( 0.0000000 0.0000000 0.3343494), wk = 0.0031447 k( 120) = ( 0.0000000 0.0000000 0.3519468), wk = 0.0031447 k( 121) = ( 0.0000000 0.0000000 0.3695441), wk = 0.0031447 k( 122) = ( 0.0000000 0.0000000 0.3871415), wk = 0.0031447 k( 123) = ( 0.0000000 0.0000000 0.4047388), wk = 0.0031447 k( 124) = ( 0.0000000 0.0000000 0.4223361), wk = 0.0031447 k( 125) = ( 0.0000000 0.0000000 0.4399335), wk = 0.0031447 k( 126) = ( 0.0000000 0.0000000 0.4575308), wk = 0.0031447 k( 127) = ( 0.0000000 0.0000000 0.4751282), wk = 0.0031447 k( 128) = ( 0.0000000 0.0000000 0.4927255), wk = 0.0031447 k( 129) = ( 0.0000000 0.0000000 0.5103228), wk = 0.0031447 k( 130) = ( 0.0000000 0.0000000 0.5279202), wk = 0.0031447 k( 131) = ( 0.0000000 0.0000000 0.5455175), wk = 0.0031447 k( 132) = ( 0.0000000 0.0000000 0.5631149), wk = 0.0031447 k( 133) = ( 0.0000000 0.0000000 0.5807122), wk = 0.0031447 k( 134) = ( 0.0000000 0.0000000 0.5983095), wk = 0.0031447 k( 135) = ( 0.0000000 0.0000000 0.6159069), wk = 0.0031447 k( 136) = ( 0.0000000 0.0000000 0.6335042), wk = 0.0031447 k( 137) = ( 0.0000000 0.0000000 0.6511015), wk = 0.0031447 k( 138) = ( 0.0000000 0.0000000 0.6686989), wk = 0.0031447 k( 139) = ( 0.0000000 0.0000000 0.6862962), wk = 0.0031447 k( 140) = ( 0.0000000 0.0000000 0.6862962), wk = 0.0031447 k( 141) = ( 0.0000000 0.0178571 0.6862962), wk = 0.0031447 k( 142) = ( 0.0000000 0.0357143 0.6862962), wk = 0.0031447 k( 143) = ( 0.0000000 0.0535714 0.6862962), wk = 0.0031447 k( 144) = ( 0.0000000 0.0714286 0.6862962), wk = 0.0031447 k( 145) = ( 0.0000000 0.0892857 0.6862962), wk = 0.0031447 k( 146) = ( 0.0000000 0.1071429 0.6862962), wk = 0.0031447 k( 147) = ( 0.0000000 0.1250000 0.6862962), wk = 0.0031447 k( 148) = ( 0.0000000 0.1428571 0.6862962), wk = 0.0031447 k( 149) = ( 0.0000000 0.1607143 0.6862962), wk = 0.0031447 k( 150) = ( 0.0000000 0.1785714 0.6862962), wk = 0.0031447 k( 151) = ( 0.0000000 0.1964286 0.6862962), wk = 0.0031447 k( 152) = ( 0.0000000 0.2142857 0.6862962), wk = 0.0031447 k( 153) = ( 0.0000000 0.2321429 0.6862962), wk = 0.0031447 k( 154) = ( 0.0000000 0.2500000 0.6862962), wk = 0.0031447 k( 155) = ( 0.0000000 0.2678571 0.6862962), wk = 0.0031447 k( 156) = ( 0.0000000 0.2857143 0.6862962), wk = 0.0031447 k( 157) = ( 0.0000000 0.3035714 0.6862962), wk = 0.0031447 k( 158) = ( 0.0000000 0.3214286 0.6862962), wk = 0.0031447 k( 159) = ( 0.0000000 0.3392857 0.6862962), wk = 0.0031447 k( 160) = ( 0.0000000 0.3571429 0.6862962), wk = 0.0031447 k( 161) = ( 0.0000000 0.3750000 0.6862962), wk = 0.0031447 k( 162) = ( 0.0000000 0.3928571 0.6862962), wk = 0.0031447 k( 163) = ( 0.0000000 0.4107143 0.6862962), wk = 0.0031447 k( 164) = ( 0.0000000 0.4285714 0.6862962), wk = 0.0031447 k( 165) = ( 0.0000000 0.4464286 0.6862962), wk = 0.0031447 k( 166) = ( 0.0000000 0.4642857 0.6862962), wk = 0.0031447 k( 167) = ( 0.0000000 0.4821429 0.6862962), wk = 0.0031447 k( 168) = ( 0.0000000 0.5000000 0.6862962), wk = 0.0031447 k( 169) = ( 0.0000000 0.5000000 0.6862962), wk = 0.0031447 k( 170) = ( 0.0178571 0.5000000 0.6862962), wk = 0.0031447 k( 171) = ( 0.0357143 0.5000000 0.6862962), wk = 0.0031447 k( 172) = ( 0.0535714 0.5000000 0.6862962), wk = 0.0031447 k( 173) = ( 0.0714286 0.5000000 0.6862962), wk = 0.0031447 k( 174) = ( 0.0892857 0.5000000 0.6862962), wk = 0.0031447 k( 175) = ( 0.1071429 0.5000000 0.6862962), wk = 0.0031447 k( 176) = ( 0.1250000 0.5000000 0.6862962), wk = 0.0031447 k( 177) = ( 0.1428571 0.5000000 0.6862962), wk = 0.0031447 k( 178) = ( 0.1607143 0.5000000 0.6862962), wk = 0.0031447 k( 179) = ( 0.1785714 0.5000000 0.6862962), wk = 0.0031447 k( 180) = ( 0.1964286 0.5000000 0.6862962), wk = 0.0031447 k( 181) = ( 0.2142857 0.5000000 0.6862962), wk = 0.0031447 k( 182) = ( 0.2321429 0.5000000 0.6862962), wk = 0.0031447 k( 183) = ( 0.2500000 0.5000000 0.6862962), wk = 0.0031447 k( 184) = ( 0.2678571 0.5000000 0.6862962), wk = 0.0031447 k( 185) = ( 0.2857143 0.5000000 0.6862962), wk = 0.0031447 k( 186) = ( 0.3035714 0.5000000 0.6862962), wk = 0.0031447 k( 187) = ( 0.3214286 0.5000000 0.6862962), wk = 0.0031447 k( 188) = ( 0.3392857 0.5000000 0.6862962), wk = 0.0031447 k( 189) = ( 0.3571429 0.5000000 0.6862962), wk = 0.0031447 k( 190) = ( 0.3750000 0.5000000 0.6862962), wk = 0.0031447 k( 191) = ( 0.3928571 0.5000000 0.6862962), wk = 0.0031447 k( 192) = ( 0.4107143 0.5000000 0.6862962), wk = 0.0031447 k( 193) = ( 0.4285714 0.5000000 0.6862962), wk = 0.0031447 k( 194) = ( 0.4464286 0.5000000 0.6862962), wk = 0.0031447 k( 195) = ( 0.4642857 0.5000000 0.6862962), wk = 0.0031447 k( 196) = ( 0.4821429 0.5000000 0.6862962), wk = 0.0031447 k( 197) = ( 0.5000000 0.5000000 0.6862962), wk = 0.0031447 k( 198) = ( 0.5000000 0.5000000 0.6862962), wk = 0.0031447 k( 199) = ( 0.4875000 0.4875000 0.6862962), wk = 0.0031447 k( 200) = ( 0.4750000 0.4750000 0.6862962), wk = 0.0031447 k( 201) = ( 0.4625000 0.4625000 0.6862962), wk = 0.0031447 k( 202) = ( 0.4500000 0.4500000 0.6862962), wk = 0.0031447 k( 203) = ( 0.4375000 0.4375000 0.6862962), wk = 0.0031447 k( 204) = ( 0.4250000 0.4250000 0.6862962), wk = 0.0031447 k( 205) = ( 0.4125000 0.4125000 0.6862962), wk = 0.0031447 k( 206) = ( 0.4000000 0.4000000 0.6862962), wk = 0.0031447 k( 207) = ( 0.3875000 0.3875000 0.6862962), wk = 0.0031447 k( 208) = ( 0.3750000 0.3750000 0.6862962), wk = 0.0031447 k( 209) = ( 0.3625000 0.3625000 0.6862962), wk = 0.0031447 k( 210) = ( 0.3500000 0.3500000 0.6862962), wk = 0.0031447 k( 211) = ( 0.3375000 0.3375000 0.6862962), wk = 0.0031447 k( 212) = ( 0.3250000 0.3250000 0.6862962), wk = 0.0031447 k( 213) = ( 0.3125000 0.3125000 0.6862962), wk = 0.0031447 k( 214) = ( 0.3000000 0.3000000 0.6862962), wk = 0.0031447 k( 215) = ( 0.2875000 0.2875000 0.6862962), wk = 0.0031447 k( 216) = ( 0.2750000 0.2750000 0.6862962), wk = 0.0031447 k( 217) = ( 0.2625000 0.2625000 0.6862962), wk = 0.0031447 k( 218) = ( 0.2500000 0.2500000 0.6862962), wk = 0.0031447 k( 219) = ( 0.2375000 0.2375000 0.6862962), wk = 0.0031447 k( 220) = ( 0.2250000 0.2250000 0.6862962), wk = 0.0031447 k( 221) = ( 0.2125000 0.2125000 0.6862962), wk = 0.0031447 k( 222) = ( 0.2000000 0.2000000 0.6862962), wk = 0.0031447 k( 223) = ( 0.1875000 0.1875000 0.6862962), wk = 0.0031447 k( 224) = ( 0.1750000 0.1750000 0.6862962), wk = 0.0031447 k( 225) = ( 0.1625000 0.1625000 0.6862962), wk = 0.0031447 k( 226) = ( 0.1500000 0.1500000 0.6862962), wk = 0.0031447 k( 227) = ( 0.1375000 0.1375000 0.6862962), wk = 0.0031447 k( 228) = ( 0.1250000 0.1250000 0.6862962), wk = 0.0031447 k( 229) = ( 0.1125000 0.1125000 0.6862962), wk = 0.0031447 k( 230) = ( 0.1000000 0.1000000 0.6862962), wk = 0.0031447 k( 231) = ( 0.0875000 0.0875000 0.6862962), wk = 0.0031447 k( 232) = ( 0.0750000 0.0750000 0.6862962), wk = 0.0031447 k( 233) = ( 0.0625000 0.0625000 0.6862962), wk = 0.0031447 k( 234) = ( 0.0500000 0.0500000 0.6862962), wk = 0.0031447 k( 235) = ( 0.0375000 0.0375000 0.6862962), wk = 0.0031447 k( 236) = ( 0.0250000 0.0250000 0.6862962), wk = 0.0031447 k( 237) = ( 0.0125000 0.0125000 0.6862962), wk = 0.0031447 k( 238) = ( 0.0000000 0.0000000 0.6862962), wk = 0.0031447 k( 239) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031447 k( 240) = ( 0.0000000 0.5000000 0.0175973), wk = 0.0031447 k( 241) = ( 0.0000000 0.5000000 0.0351947), wk = 0.0031447 k( 242) = ( 0.0000000 0.5000000 0.0527920), wk = 0.0031447 k( 243) = ( 0.0000000 0.5000000 0.0703894), wk = 0.0031447 k( 244) = ( 0.0000000 0.5000000 0.0879867), wk = 0.0031447 k( 245) = ( 0.0000000 0.5000000 0.1055840), wk = 0.0031447 k( 246) = ( 0.0000000 0.5000000 0.1231814), wk = 0.0031447 k( 247) = ( 0.0000000 0.5000000 0.1407787), wk = 0.0031447 k( 248) = ( 0.0000000 0.5000000 0.1583761), wk = 0.0031447 k( 249) = ( 0.0000000 0.5000000 0.1759734), wk = 0.0031447 k( 250) = ( 0.0000000 0.5000000 0.1935707), wk = 0.0031447 k( 251) = ( 0.0000000 0.5000000 0.2111681), wk = 0.0031447 k( 252) = ( 0.0000000 0.5000000 0.2287654), wk = 0.0031447 k( 253) = ( 0.0000000 0.5000000 0.2463628), wk = 0.0031447 k( 254) = ( 0.0000000 0.5000000 0.2639601), wk = 0.0031447 k( 255) = ( 0.0000000 0.5000000 0.2815574), wk = 0.0031447 k( 256) = ( 0.0000000 0.5000000 0.2991548), wk = 0.0031447 k( 257) = ( 0.0000000 0.5000000 0.3167521), wk = 0.0031447 k( 258) = ( 0.0000000 0.5000000 0.3343494), wk = 0.0031447 k( 259) = ( 0.0000000 0.5000000 0.3519468), wk = 0.0031447 k( 260) = ( 0.0000000 0.5000000 0.3695441), wk = 0.0031447 k( 261) = ( 0.0000000 0.5000000 0.3871415), wk = 0.0031447 k( 262) = ( 0.0000000 0.5000000 0.4047388), wk = 0.0031447 k( 263) = ( 0.0000000 0.5000000 0.4223361), wk = 0.0031447 k( 264) = ( 0.0000000 0.5000000 0.4399335), wk = 0.0031447 k( 265) = ( 0.0000000 0.5000000 0.4575308), wk = 0.0031447 k( 266) = ( 0.0000000 0.5000000 0.4751282), wk = 0.0031447 k( 267) = ( 0.0000000 0.5000000 0.4927255), wk = 0.0031447 k( 268) = ( 0.0000000 0.5000000 0.5103228), wk = 0.0031447 k( 269) = ( 0.0000000 0.5000000 0.5279202), wk = 0.0031447 k( 270) = ( 0.0000000 0.5000000 0.5455175), wk = 0.0031447 k( 271) = ( 0.0000000 0.5000000 0.5631149), wk = 0.0031447 k( 272) = ( 0.0000000 0.5000000 0.5807122), wk = 0.0031447 k( 273) = ( 0.0000000 0.5000000 0.5983095), wk = 0.0031447 k( 274) = ( 0.0000000 0.5000000 0.6159069), wk = 0.0031447 k( 275) = ( 0.0000000 0.5000000 0.6335042), wk = 0.0031447 k( 276) = ( 0.0000000 0.5000000 0.6511015), wk = 0.0031447 k( 277) = ( 0.0000000 0.5000000 0.6686989), wk = 0.0031447 k( 278) = ( 0.0000000 0.5000000 0.6862962), wk = 0.0031447 k( 279) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031447 k( 280) = ( 0.5000000 0.5000000 0.0175973), wk = 0.0031447 k( 281) = ( 0.5000000 0.5000000 0.0351947), wk = 0.0031447 k( 282) = ( 0.5000000 0.5000000 0.0527920), wk = 0.0031447 k( 283) = ( 0.5000000 0.5000000 0.0703894), wk = 0.0031447 k( 284) = ( 0.5000000 0.5000000 0.0879867), wk = 0.0031447 k( 285) = ( 0.5000000 0.5000000 0.1055840), wk = 0.0031447 k( 286) = ( 0.5000000 0.5000000 0.1231814), wk = 0.0031447 k( 287) = ( 0.5000000 0.5000000 0.1407787), wk = 0.0031447 k( 288) = ( 0.5000000 0.5000000 0.1583761), wk = 0.0031447 k( 289) = ( 0.5000000 0.5000000 0.1759734), wk = 0.0031447 k( 290) = ( 0.5000000 0.5000000 0.1935707), wk = 0.0031447 k( 291) = ( 0.5000000 0.5000000 0.2111681), wk = 0.0031447 k( 292) = ( 0.5000000 0.5000000 0.2287654), wk = 0.0031447 k( 293) = ( 0.5000000 0.5000000 0.2463628), wk = 0.0031447 k( 294) = ( 0.5000000 0.5000000 0.2639601), wk = 0.0031447 k( 295) = ( 0.5000000 0.5000000 0.2815574), wk = 0.0031447 k( 296) = ( 0.5000000 0.5000000 0.2991548), wk = 0.0031447 k( 297) = ( 0.5000000 0.5000000 0.3167521), wk = 0.0031447 k( 298) = ( 0.5000000 0.5000000 0.3343494), wk = 0.0031447 k( 299) = ( 0.5000000 0.5000000 0.3519468), wk = 0.0031447 k( 300) = ( 0.5000000 0.5000000 0.3695441), wk = 0.0031447 k( 301) = ( 0.5000000 0.5000000 0.3871415), wk = 0.0031447 k( 302) = ( 0.5000000 0.5000000 0.4047388), wk = 0.0031447 k( 303) = ( 0.5000000 0.5000000 0.4223361), wk = 0.0031447 k( 304) = ( 0.5000000 0.5000000 0.4399335), wk = 0.0031447 k( 305) = ( 0.5000000 0.5000000 0.4575308), wk = 0.0031447 k( 306) = ( 0.5000000 0.5000000 0.4751282), wk = 0.0031447 k( 307) = ( 0.5000000 0.5000000 0.4927255), wk = 0.0031447 k( 308) = ( 0.5000000 0.5000000 0.5103228), wk = 0.0031447 k( 309) = ( 0.5000000 0.5000000 0.5279202), wk = 0.0031447 k( 310) = ( 0.5000000 0.5000000 0.5455175), wk = 0.0031447 k( 311) = ( 0.5000000 0.5000000 0.5631149), wk = 0.0031447 k( 312) = ( 0.5000000 0.5000000 0.5807122), wk = 0.0031447 k( 313) = ( 0.5000000 0.5000000 0.5983095), wk = 0.0031447 k( 314) = ( 0.5000000 0.5000000 0.6159069), wk = 0.0031447 k( 315) = ( 0.5000000 0.5000000 0.6335042), wk = 0.0031447 k( 316) = ( 0.5000000 0.5000000 0.6511015), wk = 0.0031447 k( 317) = ( 0.5000000 0.5000000 0.6686989), wk = 0.0031447 k( 318) = ( 0.5000000 0.5000000 0.6862962), wk = 0.0031447 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 2) = ( 0.0000000 0.0178571 0.0000000), wk = 0.0031447 k( 3) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0031447 k( 4) = ( 0.0000000 0.0535714 0.0000000), wk = 0.0031447 k( 5) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0031447 k( 6) = ( 0.0000000 0.0892857 0.0000000), wk = 0.0031447 k( 7) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0031447 k( 8) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0031447 k( 9) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0031447 k( 10) = ( 0.0000000 0.1607143 0.0000000), wk = 0.0031447 k( 11) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0031447 k( 12) = ( 0.0000000 0.1964286 0.0000000), wk = 0.0031447 k( 13) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0031447 k( 14) = ( 0.0000000 0.2321429 -0.0000000), wk = 0.0031447 k( 15) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0031447 k( 16) = ( 0.0000000 0.2678571 0.0000000), wk = 0.0031447 k( 17) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0031447 k( 18) = ( 0.0000000 0.3035714 0.0000000), wk = 0.0031447 k( 19) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0031447 k( 20) = ( 0.0000000 0.3392857 0.0000000), wk = 0.0031447 k( 21) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0031447 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0031447 k( 23) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0031447 k( 24) = ( 0.0000000 0.4107143 0.0000000), wk = 0.0031447 k( 25) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0031447 k( 26) = ( 0.0000000 0.4464286 0.0000000), wk = 0.0031447 k( 27) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0031447 k( 28) = ( 0.0000000 0.4821429 0.0000000), wk = 0.0031447 k( 29) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031447 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031447 k( 31) = ( 0.0178571 0.5000000 0.0000000), wk = 0.0031447 k( 32) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0031447 k( 33) = ( 0.0535714 0.5000000 0.0000000), wk = 0.0031447 k( 34) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0031447 k( 35) = ( 0.0892857 0.5000000 0.0000000), wk = 0.0031447 k( 36) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0031447 k( 37) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0031447 k( 38) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0031447 k( 39) = ( 0.1607143 0.5000000 0.0000000), wk = 0.0031447 k( 40) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0031447 k( 41) = ( 0.1964286 0.5000000 0.0000000), wk = 0.0031447 k( 42) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0031447 k( 43) = ( 0.2321429 0.5000000 0.0000000), wk = 0.0031447 k( 44) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0031447 k( 45) = ( 0.2678571 0.5000000 0.0000000), wk = 0.0031447 k( 46) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0031447 k( 47) = ( 0.3035714 0.5000000 -0.0000000), wk = 0.0031447 k( 48) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0031447 k( 49) = ( 0.3392857 0.5000000 0.0000000), wk = 0.0031447 k( 50) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0031447 k( 51) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0031447 k( 52) = ( 0.3928571 0.5000000 0.0000000), wk = 0.0031447 k( 53) = ( 0.4107143 0.5000000 0.0000000), wk = 0.0031447 k( 54) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0031447 k( 55) = ( 0.4464286 0.5000000 0.0000000), wk = 0.0031447 k( 56) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0031447 k( 57) = ( 0.4821429 0.5000000 0.0000000), wk = 0.0031447 k( 58) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031447 k( 59) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031447 k( 60) = ( 0.4875000 0.4875000 0.0000000), wk = 0.0031447 k( 61) = ( 0.4750000 0.4750000 0.0000000), wk = 0.0031447 k( 62) = ( 0.4625000 0.4625000 0.0000000), wk = 0.0031447 k( 63) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0031447 k( 64) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0031447 k( 65) = ( 0.4250000 0.4250000 0.0000000), wk = 0.0031447 k( 66) = ( 0.4125000 0.4125000 0.0000000), wk = 0.0031447 k( 67) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0031447 k( 68) = ( 0.3875000 0.3875000 0.0000000), wk = 0.0031447 k( 69) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0031447 k( 70) = ( 0.3625000 0.3625000 0.0000000), wk = 0.0031447 k( 71) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0031447 k( 72) = ( 0.3375000 0.3375000 0.0000000), wk = 0.0031447 k( 73) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0031447 k( 74) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0031447 k( 75) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0031447 k( 76) = ( 0.2875000 0.2875000 -0.0000000), wk = 0.0031447 k( 77) = ( 0.2750000 0.2750000 0.0000000), wk = 0.0031447 k( 78) = ( 0.2625000 0.2625000 0.0000000), wk = 0.0031447 k( 79) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0031447 k( 80) = ( 0.2375000 0.2375000 0.0000000), wk = 0.0031447 k( 81) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0031447 k( 82) = ( 0.2125000 0.2125000 0.0000000), wk = 0.0031447 k( 83) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0031447 k( 84) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0031447 k( 85) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0031447 k( 86) = ( 0.1625000 0.1625000 0.0000000), wk = 0.0031447 k( 87) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0031447 k( 88) = ( 0.1375000 0.1375000 0.0000000), wk = 0.0031447 k( 89) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0031447 k( 90) = ( 0.1125000 0.1125000 0.0000000), wk = 0.0031447 k( 91) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0031447 k( 92) = ( 0.0875000 0.0875000 -0.0000000), wk = 0.0031447 k( 93) = ( 0.0750000 0.0750000 0.0000000), wk = 0.0031447 k( 94) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0031447 k( 95) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0031447 k( 96) = ( 0.0375000 0.0375000 0.0000000), wk = 0.0031447 k( 97) = ( 0.0250000 0.0250000 0.0000000), wk = 0.0031447 k( 98) = ( 0.0125000 0.0125000 0.0000000), wk = 0.0031447 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 101) = ( 0.0000000 0.0000000 0.0128205), wk = 0.0031447 k( 102) = ( 0.0000000 0.0000000 0.0256410), wk = 0.0031447 k( 103) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0031447 k( 104) = ( 0.0000000 0.0000000 0.0512821), wk = 0.0031447 k( 105) = ( 0.0000000 0.0000000 0.0641026), wk = 0.0031447 k( 106) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0031447 k( 107) = ( 0.0000000 0.0000000 0.0897436), wk = 0.0031447 k( 108) = ( 0.0000000 0.0000000 0.1025641), wk = 0.0031447 k( 109) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0031447 k( 110) = ( 0.0000000 0.0000000 0.1282051), wk = 0.0031447 k( 111) = ( 0.0000000 0.0000000 0.1410256), wk = 0.0031447 k( 112) = ( 0.0000000 0.0000000 0.1538462), wk = 0.0031447 k( 113) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0031447 k( 114) = ( 0.0000000 0.0000000 0.1794872), wk = 0.0031447 k( 115) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0031447 k( 116) = ( 0.0000000 0.0000000 0.2051282), wk = 0.0031447 k( 117) = ( 0.0000000 0.0000000 0.2179487), wk = 0.0031447 k( 118) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0031447 k( 119) = ( 0.0000000 0.0000000 0.2435897), wk = 0.0031447 k( 120) = ( 0.0000000 0.0000000 0.2564103), wk = 0.0031447 k( 121) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0031447 k( 122) = ( 0.0000000 0.0000000 0.2820513), wk = 0.0031447 k( 123) = ( 0.0000000 0.0000000 0.2948718), wk = 0.0031447 k( 124) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0031447 k( 125) = ( 0.0000000 0.0000000 0.3205128), wk = 0.0031447 k( 126) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0031447 k( 127) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0031447 k( 128) = ( 0.0000000 0.0000000 0.3589744), wk = 0.0031447 k( 129) = ( 0.0000000 0.0000000 0.3717949), wk = 0.0031447 k( 130) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0031447 k( 131) = ( 0.0000000 0.0000000 0.3974359), wk = 0.0031447 k( 132) = ( 0.0000000 0.0000000 0.4102564), wk = 0.0031447 k( 133) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0031447 k( 134) = ( 0.0000000 0.0000000 0.4358974), wk = 0.0031447 k( 135) = ( 0.0000000 0.0000000 0.4487180), wk = 0.0031447 k( 136) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0031447 k( 137) = ( 0.0000000 0.0000000 0.4743590), wk = 0.0031447 k( 138) = ( 0.0000000 0.0000000 0.4871795), wk = 0.0031447 k( 139) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031447 k( 140) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031447 k( 141) = ( 0.0000000 0.0178571 0.5000000), wk = 0.0031447 k( 142) = ( 0.0000000 0.0357143 0.5000000), wk = 0.0031447 k( 143) = ( 0.0000000 0.0535714 0.5000000), wk = 0.0031447 k( 144) = ( 0.0000000 0.0714286 0.5000000), wk = 0.0031447 k( 145) = ( 0.0000000 0.0892857 0.5000000), wk = 0.0031447 k( 146) = ( 0.0000000 0.1071429 0.5000000), wk = 0.0031447 k( 147) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0031447 k( 148) = ( 0.0000000 0.1428571 0.5000000), wk = 0.0031447 k( 149) = ( 0.0000000 0.1607143 0.5000000), wk = 0.0031447 k( 150) = ( 0.0000000 0.1785714 0.5000000), wk = 0.0031447 k( 151) = ( 0.0000000 0.1964286 0.5000000), wk = 0.0031447 k( 152) = ( 0.0000000 0.2142857 0.5000000), wk = 0.0031447 k( 153) = ( 0.0000000 0.2321429 0.5000000), wk = 0.0031447 k( 154) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0031447 k( 155) = ( 0.0000000 0.2678571 0.5000000), wk = 0.0031447 k( 156) = ( 0.0000000 0.2857143 0.5000000), wk = 0.0031447 k( 157) = ( 0.0000000 0.3035714 0.5000000), wk = 0.0031447 k( 158) = ( 0.0000000 0.3214286 0.5000000), wk = 0.0031447 k( 159) = ( 0.0000000 0.3392857 0.5000000), wk = 0.0031447 k( 160) = ( 0.0000000 0.3571429 0.5000000), wk = 0.0031447 k( 161) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0031447 k( 162) = ( 0.0000000 0.3928571 0.5000000), wk = 0.0031447 k( 163) = ( 0.0000000 0.4107143 0.5000000), wk = 0.0031447 k( 164) = ( 0.0000000 0.4285714 0.5000000), wk = 0.0031447 k( 165) = ( 0.0000000 0.4464286 0.5000000), wk = 0.0031447 k( 166) = ( 0.0000000 0.4642857 0.5000000), wk = 0.0031447 k( 167) = ( 0.0000000 0.4821429 0.5000000), wk = 0.0031447 k( 168) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031447 k( 169) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031447 k( 170) = ( 0.0178571 0.5000000 0.5000000), wk = 0.0031447 k( 171) = ( 0.0357143 0.5000000 0.5000000), wk = 0.0031447 k( 172) = ( 0.0535714 0.5000000 0.5000000), wk = 0.0031447 k( 173) = ( 0.0714286 0.5000000 0.5000000), wk = 0.0031447 k( 174) = ( 0.0892857 0.5000000 0.5000000), wk = 0.0031447 k( 175) = ( 0.1071429 0.5000000 0.5000000), wk = 0.0031447 k( 176) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0031447 k( 177) = ( 0.1428571 0.5000000 0.5000000), wk = 0.0031447 k( 178) = ( 0.1607143 0.5000000 0.5000000), wk = 0.0031447 k( 179) = ( 0.1785714 0.5000000 0.5000000), wk = 0.0031447 k( 180) = ( 0.1964286 0.5000000 0.5000000), wk = 0.0031447 k( 181) = ( 0.2142857 0.5000000 0.5000000), wk = 0.0031447 k( 182) = ( 0.2321429 0.5000000 0.5000000), wk = 0.0031447 k( 183) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0031447 k( 184) = ( 0.2678571 0.5000000 0.5000000), wk = 0.0031447 k( 185) = ( 0.2857143 0.5000000 0.5000000), wk = 0.0031447 k( 186) = ( 0.3035714 0.5000000 0.5000000), wk = 0.0031447 k( 187) = ( 0.3214286 0.5000000 0.5000000), wk = 0.0031447 k( 188) = ( 0.3392857 0.5000000 0.5000000), wk = 0.0031447 k( 189) = ( 0.3571429 0.5000000 0.5000000), wk = 0.0031447 k( 190) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0031447 k( 191) = ( 0.3928571 0.5000000 0.5000000), wk = 0.0031447 k( 192) = ( 0.4107143 0.5000000 0.5000000), wk = 0.0031447 k( 193) = ( 0.4285714 0.5000000 0.5000000), wk = 0.0031447 k( 194) = ( 0.4464286 0.5000000 0.5000000), wk = 0.0031447 k( 195) = ( 0.4642857 0.5000000 0.5000000), wk = 0.0031447 k( 196) = ( 0.4821429 0.5000000 0.5000000), wk = 0.0031447 k( 197) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031447 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031447 k( 199) = ( 0.4875000 0.4875000 0.5000000), wk = 0.0031447 k( 200) = ( 0.4750000 0.4750000 0.5000000), wk = 0.0031447 k( 201) = ( 0.4625000 0.4625000 0.5000000), wk = 0.0031447 k( 202) = ( 0.4500000 0.4500000 0.5000000), wk = 0.0031447 k( 203) = ( 0.4375000 0.4375000 0.5000000), wk = 0.0031447 k( 204) = ( 0.4250000 0.4250000 0.5000000), wk = 0.0031447 k( 205) = ( 0.4125000 0.4125000 0.5000000), wk = 0.0031447 k( 206) = ( 0.4000000 0.4000000 0.5000000), wk = 0.0031447 k( 207) = ( 0.3875000 0.3875000 0.5000000), wk = 0.0031447 k( 208) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0031447 k( 209) = ( 0.3625000 0.3625000 0.5000000), wk = 0.0031447 k( 210) = ( 0.3500000 0.3500000 0.5000000), wk = 0.0031447 k( 211) = ( 0.3375000 0.3375000 0.5000000), wk = 0.0031447 k( 212) = ( 0.3250000 0.3250000 0.5000000), wk = 0.0031447 k( 213) = ( 0.3125000 0.3125000 0.5000000), wk = 0.0031447 k( 214) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0031447 k( 215) = ( 0.2875000 0.2875000 0.5000000), wk = 0.0031447 k( 216) = ( 0.2750000 0.2750000 0.5000000), wk = 0.0031447 k( 217) = ( 0.2625000 0.2625000 0.5000000), wk = 0.0031447 k( 218) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0031447 k( 219) = ( 0.2375000 0.2375000 0.5000000), wk = 0.0031447 k( 220) = ( 0.2250000 0.2250000 0.5000000), wk = 0.0031447 k( 221) = ( 0.2125000 0.2125000 0.5000000), wk = 0.0031447 k( 222) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0031447 k( 223) = ( 0.1875000 0.1875000 0.5000000), wk = 0.0031447 k( 224) = ( 0.1750000 0.1750000 0.5000000), wk = 0.0031447 k( 225) = ( 0.1625000 0.1625000 0.5000000), wk = 0.0031447 k( 226) = ( 0.1500000 0.1500000 0.5000000), wk = 0.0031447 k( 227) = ( 0.1375000 0.1375000 0.5000000), wk = 0.0031447 k( 228) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0031447 k( 229) = ( 0.1125000 0.1125000 0.5000000), wk = 0.0031447 k( 230) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0031447 k( 231) = ( 0.0875000 0.0875000 0.5000000), wk = 0.0031447 k( 232) = ( 0.0750000 0.0750000 0.5000000), wk = 0.0031447 k( 233) = ( 0.0625000 0.0625000 0.5000000), wk = 0.0031447 k( 234) = ( 0.0500000 0.0500000 0.5000000), wk = 0.0031447 k( 235) = ( 0.0375000 0.0375000 0.5000000), wk = 0.0031447 k( 236) = ( 0.0250000 0.0250000 0.5000000), wk = 0.0031447 k( 237) = ( 0.0125000 0.0125000 0.5000000), wk = 0.0031447 k( 238) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031447 k( 239) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031447 k( 240) = ( 0.0000000 0.5000000 0.0128205), wk = 0.0031447 k( 241) = ( 0.0000000 0.5000000 0.0256410), wk = 0.0031447 k( 242) = ( 0.0000000 0.5000000 0.0384615), wk = 0.0031447 k( 243) = ( 0.0000000 0.5000000 0.0512821), wk = 0.0031447 k( 244) = ( 0.0000000 0.5000000 0.0641026), wk = 0.0031447 k( 245) = ( 0.0000000 0.5000000 0.0769231), wk = 0.0031447 k( 246) = ( 0.0000000 0.5000000 0.0897436), wk = 0.0031447 k( 247) = ( 0.0000000 0.5000000 0.1025641), wk = 0.0031447 k( 248) = ( 0.0000000 0.5000000 0.1153846), wk = 0.0031447 k( 249) = ( 0.0000000 0.5000000 0.1282051), wk = 0.0031447 k( 250) = ( 0.0000000 0.5000000 0.1410256), wk = 0.0031447 k( 251) = ( 0.0000000 0.5000000 0.1538461), wk = 0.0031447 k( 252) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0031447 k( 253) = ( 0.0000000 0.5000000 0.1794872), wk = 0.0031447 k( 254) = ( 0.0000000 0.5000000 0.1923077), wk = 0.0031447 k( 255) = ( 0.0000000 0.5000000 0.2051282), wk = 0.0031447 k( 256) = ( 0.0000000 0.5000000 0.2179487), wk = 0.0031447 k( 257) = ( 0.0000000 0.5000000 0.2307692), wk = 0.0031447 k( 258) = ( 0.0000000 0.5000000 0.2435897), wk = 0.0031447 k( 259) = ( 0.0000000 0.5000000 0.2564103), wk = 0.0031447 k( 260) = ( 0.0000000 0.5000000 0.2692308), wk = 0.0031447 k( 261) = ( 0.0000000 0.5000000 0.2820513), wk = 0.0031447 k( 262) = ( 0.0000000 0.5000000 0.2948718), wk = 0.0031447 k( 263) = ( 0.0000000 0.5000000 0.3076923), wk = 0.0031447 k( 264) = ( 0.0000000 0.5000000 0.3205128), wk = 0.0031447 k( 265) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0031447 k( 266) = ( 0.0000000 0.5000000 0.3461539), wk = 0.0031447 k( 267) = ( 0.0000000 0.5000000 0.3589744), wk = 0.0031447 k( 268) = ( 0.0000000 0.5000000 0.3717949), wk = 0.0031447 k( 269) = ( 0.0000000 0.5000000 0.3846154), wk = 0.0031447 k( 270) = ( 0.0000000 0.5000000 0.3974359), wk = 0.0031447 k( 271) = ( 0.0000000 0.5000000 0.4102564), wk = 0.0031447 k( 272) = ( 0.0000000 0.5000000 0.4230769), wk = 0.0031447 k( 273) = ( 0.0000000 0.5000000 0.4358974), wk = 0.0031447 k( 274) = ( 0.0000000 0.5000000 0.4487179), wk = 0.0031447 k( 275) = ( 0.0000000 0.5000000 0.4615385), wk = 0.0031447 k( 276) = ( 0.0000000 0.5000000 0.4743590), wk = 0.0031447 k( 277) = ( 0.0000000 0.5000000 0.4871795), wk = 0.0031447 k( 278) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031447 k( 279) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031447 k( 280) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0031447 k( 281) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0031447 k( 282) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0031447 k( 283) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0031447 k( 284) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0031447 k( 285) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0031447 k( 286) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0031447 k( 287) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0031447 k( 288) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0031447 k( 289) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0031447 k( 290) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0031447 k( 291) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0031447 k( 292) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0031447 k( 293) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0031447 k( 294) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0031447 k( 295) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0031447 k( 296) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0031447 k( 297) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0031447 k( 298) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0031447 k( 299) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0031447 k( 300) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0031447 k( 301) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0031447 k( 302) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0031447 k( 303) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0031447 k( 304) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0031447 k( 305) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0031447 k( 306) = ( 0.5000000 0.5000000 0.3461539), wk = 0.0031447 k( 307) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0031447 k( 308) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0031447 k( 309) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0031447 k( 310) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0031447 k( 311) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0031447 k( 312) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0031447 k( 313) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0031447 k( 314) = ( 0.5000000 0.5000000 0.4487180), wk = 0.0031447 k( 315) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0031447 k( 316) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0031447 k( 317) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0031447 k( 318) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031447 Dense grid: 85993 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 36705 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 260, 40) NL pseudopotentials 0.22 Mb ( 130, 112) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2389) G-vector shells 0.01 Mb ( 1137) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 260, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./RbBH4.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.2 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.7 secs Computing kpt #: 9 total cpu time spent up to now is 4.0 secs Computing kpt #: 10 total cpu time spent up to now is 4.3 secs Computing kpt #: 11 total cpu time spent up to now is 4.6 secs Computing kpt #: 12 total cpu time spent up to now is 4.9 secs Computing kpt #: 13 total cpu time spent up to now is 5.1 secs Computing kpt #: 14 total cpu time spent up to now is 5.4 secs Computing kpt #: 15 total cpu time spent up to now is 5.7 secs Computing kpt #: 16 total cpu time spent up to now is 6.1 secs Computing kpt #: 17 total cpu time spent up to now is 6.4 secs Computing kpt #: 18 total cpu time spent up to now is 6.7 secs Computing kpt #: 19 total cpu time spent up to now is 7.0 secs Computing kpt #: 20 total cpu time spent up to now is 7.4 secs Computing kpt #: 21 total cpu time spent up to now is 7.7 secs Computing kpt #: 22 total cpu time spent up to now is 8.1 secs Computing kpt #: 23 total cpu time spent up to now is 8.4 secs Computing kpt #: 24 total cpu time spent up to now is 9.5 secs Computing kpt #: 25 total cpu time spent up to now is 9.8 secs Computing kpt #: 26 total cpu time spent up to now is 10.1 secs Computing kpt #: 27 total cpu time spent up to now is 10.4 secs Computing kpt #: 28 total cpu time spent up to now is 10.7 secs Computing kpt #: 29 total cpu time spent up to now is 10.9 secs Computing kpt #: 30 total cpu time spent up to now is 11.2 secs Computing kpt #: 31 total cpu time spent up to now is 11.5 secs Computing kpt #: 32 total cpu time spent up to now is 11.8 secs Computing kpt #: 33 total cpu time spent up to now is 12.1 secs Computing kpt #: 34 total cpu time spent up to now is 12.4 secs Computing kpt #: 35 total cpu time spent up to now is 12.6 secs Computing kpt #: 36 total cpu time spent up to now is 12.9 secs Computing kpt #: 37 total cpu time spent up to now is 13.2 secs Computing kpt #: 38 total cpu time spent up to now is 13.4 secs Computing kpt #: 39 total cpu time spent up to now is 13.7 secs Computing kpt #: 40 total cpu time spent up to now is 14.0 secs Computing kpt #: 41 total cpu time spent up to now is 14.2 secs Computing kpt #: 42 total cpu time spent up to now is 14.5 secs Computing kpt #: 43 total cpu time spent up to now is 14.8 secs Computing kpt #: 44 total cpu time spent up to now is 15.0 secs Computing kpt #: 45 total cpu time spent up to now is 15.3 secs Computing kpt #: 46 total cpu time spent up to now is 15.6 secs Computing kpt #: 47 total cpu time spent up to now is 15.9 secs Computing kpt #: 48 total cpu time spent up to now is 16.1 secs Computing kpt #: 49 total cpu time spent up to now is 16.4 secs Computing kpt #: 50 total cpu time spent up to now is 16.7 secs Computing kpt #: 51 total cpu time spent up to now is 17.0 secs Computing kpt #: 52 total cpu time spent up to now is 17.3 secs Computing kpt #: 53 total cpu time spent up to now is 17.5 secs Computing kpt #: 54 total cpu time spent up to now is 17.8 secs Computing kpt #: 55 total cpu time spent up to now is 18.1 secs Computing kpt #: 56 total cpu time spent up to now is 18.4 secs Computing kpt #: 57 total cpu time spent up to now is 18.6 secs Computing kpt #: 58 total cpu time spent up to now is 18.9 secs Computing kpt #: 59 total cpu time spent up to now is 19.2 secs Computing kpt #: 60 total cpu time spent up to now is 19.5 secs Computing kpt #: 61 total cpu time spent up to now is 19.7 secs Computing kpt #: 62 total cpu time spent up to now is 20.0 secs Computing kpt #: 63 total cpu time spent up to now is 20.3 secs Computing kpt #: 64 total cpu time spent up to now is 20.6 secs Computing kpt #: 65 total cpu time spent up to now is 20.8 secs Computing kpt #: 66 total cpu time spent up to now is 21.1 secs Computing kpt #: 67 total cpu time spent up to now is 21.4 secs Computing kpt #: 68 total cpu time spent up to now is 21.7 secs Computing kpt #: 69 total cpu time spent up to now is 21.9 secs Computing kpt #: 70 total cpu time spent up to now is 22.2 secs Computing kpt #: 71 total cpu time spent up to now is 22.5 secs Computing kpt #: 72 total cpu time spent up to now is 22.8 secs Computing kpt #: 73 total cpu time spent up to now is 23.1 secs Computing kpt #: 74 total cpu time spent up to now is 23.3 secs Computing kpt #: 75 total cpu time spent up to now is 23.6 secs Computing kpt #: 76 total cpu time spent up to now is 23.9 secs Computing kpt #: 77 total cpu time spent up to now is 24.3 secs Computing kpt #: 78 total cpu time spent up to now is 24.6 secs Computing kpt #: 79 total cpu time spent up to now is 25.0 secs Computing kpt #: 80 total cpu time spent up to now is 25.3 secs Computing kpt #: 81 total cpu time spent up to now is 25.6 secs Computing kpt #: 82 total cpu time spent up to now is 26.0 secs Computing kpt #: 83 total cpu time spent up to now is 26.3 secs Computing kpt #: 84 total cpu time spent up to now is 26.6 secs Computing kpt #: 85 total cpu time spent up to now is 26.9 secs Computing kpt #: 86 total cpu time spent up to now is 27.2 secs Computing kpt #: 87 total cpu time spent up to now is 27.5 secs Computing kpt #: 88 total cpu time spent up to now is 27.8 secs Computing kpt #: 89 total cpu time spent up to now is 28.0 secs Computing kpt #: 90 total cpu time spent up to now is 28.3 secs Computing kpt #: 91 total cpu time spent up to now is 28.6 secs Computing kpt #: 92 total cpu time spent up to now is 28.9 secs Computing kpt #: 93 total cpu time spent up to now is 29.1 secs Computing kpt #: 94 total cpu time spent up to now is 29.4 secs Computing kpt #: 95 total cpu time spent up to now is 29.7 secs Computing kpt #: 96 total cpu time spent up to now is 29.9 secs Computing kpt #: 97 total cpu time spent up to now is 30.2 secs Computing kpt #: 98 total cpu time spent up to now is 30.5 secs Computing kpt #: 99 total cpu time spent up to now is 30.7 secs Computing kpt #: 100 total cpu time spent up to now is 31.0 secs Computing kpt #: 101 total cpu time spent up to now is 31.3 secs Computing kpt #: 102 total cpu time spent up to now is 31.5 secs Computing kpt #: 103 total cpu time spent up to now is 31.8 secs Computing kpt #: 104 total cpu time spent up to now is 32.1 secs Computing kpt #: 105 total cpu time spent up to now is 32.4 secs Computing kpt #: 106 total cpu time spent up to now is 32.7 secs Computing kpt #: 107 total cpu time spent up to now is 33.0 secs Computing kpt #: 108 total cpu time spent up to now is 33.3 secs Computing kpt #: 109 total cpu time spent up to now is 33.6 secs Computing kpt #: 110 total cpu time spent up to now is 33.9 secs Computing kpt #: 111 total cpu time spent up to now is 34.3 secs Computing kpt #: 112 total cpu time spent up to now is 34.6 secs Computing kpt #: 113 total cpu time spent up to now is 35.0 secs Computing kpt #: 114 total cpu time spent up to now is 35.3 secs Computing kpt #: 115 total cpu time spent up to now is 35.8 secs Computing kpt #: 116 total cpu time spent up to now is 36.2 secs Computing kpt #: 117 total cpu time spent up to now is 36.6 secs Computing kpt #: 118 total cpu time spent up to now is 36.9 secs Computing kpt #: 119 total cpu time spent up to now is 37.2 secs Computing kpt #: 120 total cpu time spent up to now is 37.6 secs Computing kpt #: 121 total cpu time spent up to now is 37.9 secs Computing kpt #: 122 total cpu time spent up to now is 38.3 secs Computing kpt #: 123 total cpu time spent up to now is 38.6 secs Computing kpt #: 124 total cpu time spent up to now is 39.0 secs Computing kpt #: 125 total cpu time spent up to now is 39.3 secs Computing kpt #: 126 total cpu time spent up to now is 39.7 secs Computing kpt #: 127 total cpu time spent up to now is 40.0 secs Computing kpt #: 128 total cpu time spent up to now is 40.4 secs Computing kpt #: 129 total cpu time spent up to now is 40.7 secs Computing kpt #: 130 total cpu time spent up to now is 41.0 secs Computing kpt #: 131 total cpu time spent up to now is 41.4 secs Computing kpt #: 132 total cpu time spent up to now is 41.7 secs Computing kpt #: 133 total cpu time spent up to now is 42.1 secs Computing kpt #: 134 total cpu time spent up to now is 42.4 secs Computing kpt #: 135 total cpu time spent up to now is 42.8 secs Computing kpt #: 136 total cpu time spent up to now is 43.1 secs Computing kpt #: 137 total cpu time spent up to now is 43.5 secs Computing kpt #: 138 total cpu time spent up to now is 43.8 secs Computing kpt #: 139 total cpu time spent up to now is 44.2 secs Computing kpt #: 140 total cpu time spent up to now is 44.5 secs Computing kpt #: 141 total cpu time spent up to now is 44.9 secs Computing kpt #: 142 total cpu time spent up to now is 45.2 secs Computing kpt #: 143 total cpu time spent up to now is 45.6 secs Computing kpt #: 144 total cpu time spent up to now is 45.9 secs Computing kpt #: 145 total cpu time spent up to now is 46.2 secs Computing kpt #: 146 total cpu time spent up to now is 46.6 secs Computing kpt #: 147 total cpu time spent up to now is 46.9 secs Computing kpt #: 148 total cpu time spent up to now is 47.3 secs Computing kpt #: 149 total cpu time spent up to now is 47.7 secs Computing kpt #: 150 total cpu time spent up to now is 48.0 secs Computing kpt #: 151 total cpu time spent up to now is 48.4 secs Computing kpt #: 152 total cpu time spent up to now is 48.7 secs Computing kpt #: 153 total cpu time spent up to now is 49.1 secs Computing kpt #: 154 total cpu time spent up to now is 49.4 secs Computing kpt #: 155 total cpu time spent up to now is 49.8 secs Computing kpt #: 156 total cpu time spent up to now is 50.1 secs Computing kpt #: 157 total cpu time spent up to now is 50.5 secs Computing kpt #: 158 total cpu time spent up to now is 50.9 secs Computing kpt #: 159 total cpu time spent up to now is 51.2 secs Computing kpt #: 160 total cpu time spent up to now is 51.6 secs Computing kpt #: 161 total cpu time spent up to now is 51.9 secs Computing kpt #: 162 total cpu time spent up to now is 52.3 secs Computing kpt #: 163 total cpu time spent up to now is 52.6 secs Computing kpt #: 164 total cpu time spent up to now is 52.9 secs Computing kpt #: 165 total cpu time spent up to now is 53.3 secs Computing kpt #: 166 total cpu time spent up to now is 53.6 secs Computing kpt #: 167 total cpu time spent up to now is 53.9 secs Computing kpt #: 168 total cpu time spent up to now is 54.3 secs Computing kpt #: 169 total cpu time spent up to now is 54.6 secs Computing kpt #: 170 total cpu time spent up to now is 54.9 secs Computing kpt #: 171 total cpu time spent up to now is 55.2 secs Computing kpt #: 172 total cpu time spent up to now is 55.5 secs Computing kpt #: 173 total cpu time spent up to now is 55.8 secs Computing kpt #: 174 total cpu time spent up to now is 56.1 secs Computing kpt #: 175 total cpu time spent up to now is 56.4 secs Computing kpt #: 176 total cpu time spent up to now is 56.7 secs Computing kpt #: 177 total cpu time spent up to now is 56.9 secs Computing kpt #: 178 total cpu time spent up to now is 57.2 secs Computing kpt #: 179 total cpu time spent up to now is 57.5 secs Computing kpt #: 180 total cpu time spent up to now is 57.8 secs Computing kpt #: 181 total cpu time spent up to now is 58.0 secs Computing kpt #: 182 total cpu time spent up to now is 58.3 secs Computing kpt #: 183 total cpu time spent up to now is 58.6 secs Computing kpt #: 184 total cpu time spent up to now is 58.9 secs Computing kpt #: 185 total cpu time spent up to now is 59.2 secs Computing kpt #: 186 total cpu time spent up to now is 59.5 secs Computing kpt #: 187 total cpu time spent up to now is 59.7 secs Computing kpt #: 188 total cpu time spent up to now is 60.1 secs Computing kpt #: 189 total cpu time spent up to now is 60.3 secs Computing kpt #: 190 total cpu time spent up to now is 60.7 secs Computing kpt #: 191 total cpu time spent up to now is 61.0 secs Computing kpt #: 192 total cpu time spent up to now is 61.3 secs Computing kpt #: 193 total cpu time spent up to now is 61.7 secs Computing kpt #: 194 total cpu time spent up to now is 62.0 secs Computing kpt #: 195 total cpu time spent up to now is 62.4 secs Computing kpt #: 196 total cpu time spent up to now is 62.8 secs Computing kpt #: 197 total cpu time spent up to now is 63.2 secs Computing kpt #: 198 total cpu time spent up to now is 63.5 secs Computing kpt #: 199 total cpu time spent up to now is 63.9 secs Computing kpt #: 200 total cpu time spent up to now is 64.3 secs Computing kpt #: 201 total cpu time spent up to now is 64.7 secs Computing kpt #: 202 total cpu time spent up to now is 65.1 secs Computing kpt #: 203 total cpu time spent up to now is 65.5 secs Computing kpt #: 204 total cpu time spent up to now is 65.9 secs Computing kpt #: 205 total cpu time spent up to now is 66.2 secs Computing kpt #: 206 total cpu time spent up to now is 66.6 secs Computing kpt #: 207 total cpu time spent up to now is 66.9 secs Computing kpt #: 208 total cpu time spent up to now is 67.2 secs Computing kpt #: 209 total cpu time spent up to now is 67.6 secs Computing kpt #: 210 total cpu time spent up to now is 67.9 secs Computing kpt #: 211 total cpu time spent up to now is 68.3 secs Computing kpt #: 212 total cpu time spent up to now is 68.7 secs Computing kpt #: 213 total cpu time spent up to now is 69.1 secs Computing kpt #: 214 total cpu time spent up to now is 69.4 secs Computing kpt #: 215 total cpu time spent up to now is 69.8 secs Computing kpt #: 216 total cpu time spent up to now is 70.1 secs Computing kpt #: 217 total cpu time spent up to now is 70.5 secs Computing kpt #: 218 total cpu time spent up to now is 70.8 secs Computing kpt #: 219 total cpu time spent up to now is 71.2 secs Computing kpt #: 220 total cpu time spent up to now is 71.6 secs Computing kpt #: 221 total cpu time spent up to now is 71.9 secs Computing kpt #: 222 total cpu time spent up to now is 72.3 secs Computing kpt #: 223 total cpu time spent up to now is 72.6 secs Computing kpt #: 224 total cpu time spent up to now is 73.0 secs Computing kpt #: 225 total cpu time spent up to now is 73.3 secs Computing kpt #: 226 total cpu time spent up to now is 73.7 secs Computing kpt #: 227 total cpu time spent up to now is 74.0 secs Computing kpt #: 228 total cpu time spent up to now is 74.4 secs Computing kpt #: 229 total cpu time spent up to now is 74.8 secs Computing kpt #: 230 total cpu time spent up to now is 75.1 secs Computing kpt #: 231 total cpu time spent up to now is 75.5 secs Computing kpt #: 232 total cpu time spent up to now is 75.8 secs Computing kpt #: 233 total cpu time spent up to now is 76.2 secs Computing kpt #: 234 total cpu time spent up to now is 76.5 secs Computing kpt #: 235 total cpu time spent up to now is 76.9 secs Computing kpt #: 236 total cpu time spent up to now is 77.2 secs Computing kpt #: 237 total cpu time spent up to now is 77.6 secs Computing kpt #: 238 total cpu time spent up to now is 77.9 secs Computing kpt #: 239 total cpu time spent up to now is 78.2 secs Computing kpt #: 240 total cpu time spent up to now is 78.5 secs Computing kpt #: 241 total cpu time spent up to now is 78.8 secs Computing kpt #: 242 total cpu time spent up to now is 79.0 secs Computing kpt #: 243 total cpu time spent up to now is 79.3 secs Computing kpt #: 244 total cpu time spent up to now is 79.6 secs Computing kpt #: 245 total cpu time spent up to now is 79.9 secs Computing kpt #: 246 total cpu time spent up to now is 80.2 secs Computing kpt #: 247 total cpu time spent up to now is 80.5 secs Computing kpt #: 248 total cpu time spent up to now is 80.8 secs Computing kpt #: 249 total cpu time spent up to now is 81.1 secs Computing kpt #: 250 total cpu time spent up to now is 81.4 secs Computing kpt #: 251 total cpu time spent up to now is 81.8 secs Computing kpt #: 252 total cpu time spent up to now is 82.1 secs Computing kpt #: 253 total cpu time spent up to now is 82.4 secs Computing kpt #: 254 total cpu time spent up to now is 82.7 secs Computing kpt #: 255 total cpu time spent up to now is 83.1 secs Computing kpt #: 256 total cpu time spent up to now is 83.4 secs Computing kpt #: 257 total cpu time spent up to now is 83.8 secs Computing kpt #: 258 total cpu time spent up to now is 84.1 secs Computing kpt #: 259 total cpu time spent up to now is 84.5 secs Computing kpt #: 260 total cpu time spent up to now is 84.9 secs Computing kpt #: 261 total cpu time spent up to now is 85.2 secs Computing kpt #: 262 total cpu time spent up to now is 85.6 secs Computing kpt #: 263 total cpu time spent up to now is 86.0 secs Computing kpt #: 264 total cpu time spent up to now is 86.3 secs Computing kpt #: 265 total cpu time spent up to now is 86.7 secs Computing kpt #: 266 total cpu time spent up to now is 87.0 secs Computing kpt #: 267 total cpu time spent up to now is 87.3 secs Computing kpt #: 268 total cpu time spent up to now is 87.7 secs Computing kpt #: 269 total cpu time spent up to now is 88.0 secs Computing kpt #: 270 total cpu time spent up to now is 88.3 secs Computing kpt #: 271 total cpu time spent up to now is 88.6 secs Computing kpt #: 272 total cpu time spent up to now is 89.0 secs Computing kpt #: 273 total cpu time spent up to now is 89.3 secs Computing kpt #: 274 total cpu time spent up to now is 89.6 secs Computing kpt #: 275 total cpu time spent up to now is 90.0 secs Computing kpt #: 276 total cpu time spent up to now is 90.3 secs Computing kpt #: 277 total cpu time spent up to now is 90.6 secs Computing kpt #: 278 total cpu time spent up to now is 90.9 secs Computing kpt #: 279 total cpu time spent up to now is 91.2 secs Computing kpt #: 280 total cpu time spent up to now is 91.5 secs Computing kpt #: 281 total cpu time spent up to now is 91.8 secs Computing kpt #: 282 total cpu time spent up to now is 92.0 secs Computing kpt #: 283 total cpu time spent up to now is 92.3 secs Computing kpt #: 284 total cpu time spent up to now is 92.6 secs Computing kpt #: 285 total cpu time spent up to now is 92.9 secs Computing kpt #: 286 total cpu time spent up to now is 93.1 secs Computing kpt #: 287 total cpu time spent up to now is 93.4 secs Computing kpt #: 288 total cpu time spent up to now is 93.7 secs Computing kpt #: 289 total cpu time spent up to now is 94.0 secs Computing kpt #: 290 total cpu time spent up to now is 94.3 secs Computing kpt #: 291 total cpu time spent up to now is 94.5 secs Computing kpt #: 292 total cpu time spent up to now is 94.8 secs Computing kpt #: 293 total cpu time spent up to now is 95.1 secs Computing kpt #: 294 total cpu time spent up to now is 95.4 secs Computing kpt #: 295 total cpu time spent up to now is 95.7 secs Computing kpt #: 296 total cpu time spent up to now is 96.1 secs Computing kpt #: 297 total cpu time spent up to now is 96.4 secs Computing kpt #: 298 total cpu time spent up to now is 96.7 secs Computing kpt #: 299 total cpu time spent up to now is 97.0 secs Computing kpt #: 300 total cpu time spent up to now is 97.4 secs Computing kpt #: 301 total cpu time spent up to now is 97.7 secs Computing kpt #: 302 total cpu time spent up to now is 98.1 secs Computing kpt #: 303 total cpu time spent up to now is 98.4 secs Computing kpt #: 304 total cpu time spent up to now is 98.7 secs Computing kpt #: 305 total cpu time spent up to now is 99.1 secs Computing kpt #: 306 total cpu time spent up to now is 99.4 secs Computing kpt #: 307 total cpu time spent up to now is 99.8 secs Computing kpt #: 308 total cpu time spent up to now is 100.2 secs Computing kpt #: 309 total cpu time spent up to now is 100.6 secs Computing kpt #: 310 total cpu time spent up to now is 100.9 secs Computing kpt #: 311 total cpu time spent up to now is 101.3 secs Computing kpt #: 312 total cpu time spent up to now is 101.7 secs Computing kpt #: 313 total cpu time spent up to now is 102.1 secs Computing kpt #: 314 total cpu time spent up to now is 102.4 secs Computing kpt #: 315 total cpu time spent up to now is 102.8 secs Computing kpt #: 316 total cpu time spent up to now is 103.2 secs Computing kpt #: 317 total cpu time spent up to now is 103.6 secs Computing kpt #: 318 total cpu time spent up to now is 104.0 secs ethr = 3.13E-08, avg # of iterations = 22.0 total cpu time spent up to now is 104.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev): -22.8070 -22.8070 -22.7621 -22.7621 -7.6821 -7.6821 -7.4253 -7.4253 -6.9623 -6.9623 -6.6631 -6.6631 -6.5744 -6.5744 -6.5191 -6.5191 -5.3915 -5.3915 -4.5959 -4.5959 0.0746 0.0746 0.1748 0.1748 0.2390 0.2390 0.8130 0.8130 0.8345 0.8345 1.1065 1.1065 7.5568 7.5568 7.6277 7.6277 7.7466 7.7466 8.5016 8.5016 k = 0.0000 0.0179-0.0000 ( 4577 PWs) bands (ev): -22.8070 -22.8070 -22.7622 -22.7622 -7.6821 -7.6821 -7.4257 -7.4257 -6.9624 -6.9624 -6.6632 -6.6632 -6.5754 -6.5754 -6.5194 -6.5194 -5.3889 -5.3889 -4.5950 -4.5950 0.0708 0.0708 0.1773 0.1773 0.2403 0.2403 0.8110 0.8110 0.8326 0.8326 1.1068 1.1068 7.5598 7.5598 7.6294 7.6294 7.7500 7.7500 8.5004 8.5004 k = 0.0000 0.0357-0.0000 ( 4577 PWs) bands (ev): -22.8069 -22.8069 -22.7623 -22.7623 -7.6821 -7.6821 -7.4271 -7.4271 -6.9628 -6.9628 -6.6636 -6.6636 -6.5785 -6.5785 -6.5204 -6.5204 -5.3813 -5.3813 -4.5922 -4.5922 0.0606 0.0606 0.1834 0.1834 0.2444 0.2444 0.8046 0.8046 0.8276 0.8276 1.1077 1.1077 7.5687 7.5687 7.6347 7.6347 7.7601 7.7601 8.4967 8.4967 k = 0.0000 0.0536-0.0000 ( 4587 PWs) bands (ev): -22.8067 -22.8067 -22.7624 -22.7624 -7.6821 -7.6821 -7.4294 -7.4294 -6.9635 -6.9635 -6.6643 -6.6643 -6.5835 -6.5835 -6.5218 -6.5218 -5.3689 -5.3689 -4.5877 -4.5877 0.0461 0.0461 0.1908 0.1908 0.2514 0.2514 0.7927 0.7927 0.8211 0.8211 1.1088 1.1088 7.5834 7.5834 7.6435 7.6435 7.7769 7.7769 8.4909 8.4909 k = 0.0000 0.0714-0.0000 ( 4585 PWs) bands (ev): -22.8064 -22.8064 -22.7627 -22.7627 -7.6822 -7.6822 -7.4325 -7.4325 -6.9644 -6.9644 -6.6654 -6.6654 -6.5904 -6.5904 -6.5235 -6.5235 -5.3518 -5.3518 -4.5814 -4.5814 0.0288 0.0288 0.1982 0.1982 0.2616 0.2616 0.7749 0.7749 0.8138 0.8138 1.1098 1.1098 7.6037 7.6037 7.6555 7.6555 7.8003 7.8003 8.4835 8.4835 k = 0.0000 0.0893-0.0000 ( 4579 PWs) bands (ev): -22.8061 -22.8061 -22.7630 -22.7630 -7.6822 -7.6822 -7.4365 -7.4365 -6.9655 -6.9655 -6.6670 -6.6670 -6.5987 -6.5987 -6.5255 -6.5255 -5.3305 -5.3305 -4.5736 -4.5736 0.0099 0.0099 0.2047 0.2047 0.2744 0.2744 0.7519 0.7519 0.8057 0.8057 1.1103 1.1103 7.6293 7.6293 7.6707 7.6707 7.8303 7.8303 8.4750 8.4750 k = 0.0000 0.1071-0.0000 ( 4587 PWs) bands (ev): -22.8057 -22.8057 -22.7633 -22.7633 -7.6822 -7.6822 -7.4414 -7.4414 -6.9668 -6.9668 -6.6694 -6.6694 -6.6079 -6.6079 -6.5277 -6.5277 -5.3052 -5.3052 -4.5644 -4.5644 -0.0101 -0.0101 0.2106 0.2106 0.2893 0.2893 0.7244 0.7244 0.7965 0.7965 1.1099 1.1099 7.6599 7.6599 7.6887 7.6887 7.8668 7.8668 8.4662 8.4662 k = 0.0000 0.1250-0.0000 ( 4585 PWs) bands (ev): -22.8052 -22.8052 -22.7638 -22.7638 -7.6823 -7.6823 -7.4470 -7.4470 -6.9681 -6.9681 -6.6730 -6.6730 -6.6173 -6.6173 -6.5300 -6.5300 -5.2765 -5.2765 -4.5539 -4.5539 -0.0307 -0.0307 0.2161 0.2161 0.3057 0.3057 0.6932 0.6932 0.7863 0.7863 1.1085 1.1085 7.6951 7.6951 7.7093 7.7093 7.9095 7.9095 8.4577 8.4577 k = 0.0000 0.1429-0.0000 ( 4593 PWs) bands (ev): -22.8047 -22.8047 -22.7642 -22.7642 -7.6823 -7.6823 -7.4534 -7.4534 -6.9696 -6.9696 -6.6786 -6.6786 -6.6258 -6.6258 -6.5324 -6.5324 -5.2447 -5.2447 -4.5425 -4.5425 -0.0516 -0.0516 0.2216 0.2216 0.3233 0.3233 0.6589 0.6589 0.7748 0.7748 1.1058 1.1058 7.7322 7.7322 7.7343 7.7343 7.9584 7.9584 8.4501 8.4501 k = 0.0000 0.1607-0.0000 ( 4597 PWs) bands (ev): -22.8041 -22.8041 -22.7648 -22.7648 -7.6822 -7.6822 -7.4605 -7.4605 -6.9710 -6.9710 -6.6867 -6.6867 -6.6326 -6.6326 -6.5350 -6.5350 -5.2102 -5.2102 -4.5303 -4.5303 -0.0726 -0.0726 0.2273 0.2273 0.3417 0.3417 0.6218 0.6218 0.7623 0.7623 1.1017 1.1017 7.7571 7.7571 7.7769 7.7769 8.0132 8.0132 8.4441 8.4441 k = 0.0000 0.1786-0.0000 ( 4597 PWs) bands (ev): -22.8034 -22.8034 -22.7654 -22.7654 -7.6821 -7.6821 -7.4683 -7.4683 -6.9723 -6.9723 -6.6974 -6.6974 -6.6373 -6.6373 -6.5377 -6.5377 -5.1735 -5.1735 -4.5175 -4.5175 -0.0933 -0.0933 0.2333 0.2333 0.3608 0.3608 0.5824 0.5824 0.7487 0.7487 1.0961 1.0961 7.7836 7.7836 7.8224 7.8224 8.0738 8.0738 8.4401 8.4401 k = 0.0000 0.1964-0.0000 ( 4587 PWs) bands (ev): -22.8027 -22.8027 -22.7661 -22.7661 -7.6819 -7.6819 -7.4767 -7.4767 -6.9735 -6.9735 -6.7101 -6.7101 -6.6401 -6.6401 -6.5405 -6.5405 -5.1349 -5.1349 -4.5045 -4.5045 -0.1134 -0.1134 0.2397 0.2397 0.3806 0.3806 0.5410 0.5410 0.7341 0.7341 1.0889 1.0889 7.8115 7.8115 7.8699 7.8699 8.1399 8.1399 8.4387 8.4387 k = 0.0000 0.2143-0.0000 ( 4579 PWs) bands (ev): -22.8019 -22.8019 -22.7668 -22.7668 -7.6816 -7.6816 -7.4856 -7.4856 -6.9745 -6.9745 -6.7240 -6.7240 -6.6415 -6.6415 -6.5435 -6.5435 -5.0949 -5.0949 -4.4916 -4.4916 -0.1328 -0.1328 0.2466 0.2466 0.4010 0.4010 0.4981 0.4981 0.7187 0.7187 1.0802 1.0802 7.8404 7.8404 7.9186 7.9186 8.2113 8.2113 8.4403 8.4403 k = 0.0000 0.2321-0.0000 ( 4573 PWs) bands (ev): -22.8010 -22.8010 -22.7676 -22.7676 -7.6811 -7.6811 -7.4949 -7.4949 -6.9752 -6.9752 -6.7387 -6.7387 -6.6420 -6.6420 -6.5467 -6.5467 -5.0537 -5.0537 -4.4789 -4.4789 -0.1511 -0.1511 0.2540 0.2540 0.4216 0.4216 0.4542 0.4542 0.7026 0.7026 1.0700 1.0700 7.8700 7.8700 7.9676 7.9676 8.2877 8.2877 8.4452 8.4452 k = 0.0000 0.2500-0.0000 ( 4575 PWs) bands (ev): -22.8001 -22.8001 -22.7684 -22.7684 -7.6805 -7.6805 -7.5046 -7.5046 -6.9755 -6.9755 -6.7537 -6.7537 -6.6418 -6.6418 -6.5500 -6.5500 -5.0118 -5.0118 -4.4670 -4.4670 -0.1682 -0.1682 0.2619 0.2619 0.4083 0.4083 0.4437 0.4437 0.6858 0.6858 1.0583 1.0583 7.9000 7.9000 8.0161 8.0161 8.3687 8.3687 8.4539 8.4539 k = 0.0000 0.2679-0.0000 ( 4573 PWs) bands (ev): -22.7992 -22.7992 -22.7693 -22.7693 -7.6797 -7.6797 -7.5146 -7.5146 -6.9755 -6.9755 -6.7687 -6.7687 -6.6410 -6.6410 -6.5534 -6.5534 -4.9695 -4.9695 -4.4560 -4.4560 -0.1836 -0.1836 0.2704 0.2704 0.3629 0.3629 0.4655 0.4655 0.6684 0.6684 1.0452 1.0452 7.9303 7.9303 8.0629 8.0629 8.4535 8.4535 8.4670 8.4670 k = 0.0000 0.2857-0.0000 ( 4581 PWs) bands (ev): -22.7982 -22.7982 -22.7702 -22.7702 -7.6787 -7.6787 -7.5248 -7.5248 -6.9749 -6.9749 -6.7836 -6.7836 -6.6398 -6.6398 -6.5570 -6.5570 -4.9271 -4.9271 -4.4463 -4.4463 -0.1972 -0.1972 0.2794 0.2794 0.3170 0.3170 0.4878 0.4878 0.6506 0.6506 1.0307 1.0307 7.9606 7.9606 8.1073 8.1073 8.4826 8.4826 8.5438 8.5438 k = 0.0000 0.3036-0.0000 ( 4591 PWs) bands (ev): -22.7972 -22.7972 -22.7712 -22.7712 -7.6773 -7.6773 -7.5352 -7.5352 -6.9740 -6.9740 -6.7981 -6.7981 -6.6382 -6.6382 -6.5607 -6.5607 -4.8849 -4.8849 -4.4381 -4.4381 -0.2087 -0.2087 0.2712 0.2712 0.2891 0.2891 0.5105 0.5105 0.6325 0.6325 1.0149 1.0149 7.9908 7.9908 8.1482 8.1482 8.5033 8.5033 8.6366 8.6366 k = 0.0000 0.3214-0.0000 ( 4593 PWs) bands (ev): -22.7961 -22.7961 -22.7722 -22.7722 -7.6757 -7.6757 -7.5455 -7.5455 -6.9724 -6.9724 -6.8122 -6.8122 -6.6362 -6.6362 -6.5644 -6.5644 -4.8431 -4.8431 -4.4317 -4.4317 -0.2178 -0.2178 0.2258 0.2258 0.2993 0.2993 0.5337 0.5337 0.6143 0.6143 0.9979 0.9979 8.0206 8.0206 8.1849 8.1849 8.5280 8.5280 8.7325 8.7325 k = 0.0000 0.3393-0.0000 ( 4597 PWs) bands (ev): -22.7950 -22.7950 -22.7733 -22.7733 -7.6737 -7.6737 -7.5558 -7.5558 -6.9703 -6.9703 -6.8259 -6.8259 -6.6340 -6.6340 -6.5683 -6.5683 -4.8021 -4.8021 -4.4274 -4.4274 -0.2243 -0.2243 0.1811 0.1811 0.3101 0.3101 0.5568 0.5568 0.5962 0.5962 0.9798 0.9798 8.0501 8.0501 8.2168 8.2168 8.5566 8.5566 8.8308 8.8308 k = 0.0000 0.3571-0.0000 ( 4605 PWs) bands (ev): -22.7938 -22.7938 -22.7743 -22.7743 -7.6714 -7.6714 -7.5660 -7.5660 -6.9676 -6.9676 -6.8391 -6.8391 -6.6315 -6.6315 -6.5723 -6.5723 -4.7621 -4.7621 -4.4253 -4.4253 -0.2280 -0.2280 0.1374 0.1374 0.3216 0.3216 0.5727 0.5727 0.5857 0.5857 0.9606 0.9606 8.0789 8.0789 8.2436 8.2436 8.5889 8.5889 8.9309 8.9309 k = 0.0000 0.3750-0.0000 ( 4607 PWs) bands (ev): -22.7927 -22.7927 -22.7755 -22.7755 -7.6686 -7.6686 -7.5760 -7.5760 -6.9643 -6.9643 -6.8517 -6.8517 -6.6288 -6.6288 -6.5763 -6.5763 -4.7234 -4.7234 -4.4257 -4.4257 -0.2286 -0.2286 0.0951 0.0951 0.3336 0.3336 0.5573 0.5573 0.6068 0.6068 0.9405 0.9405 8.1071 8.1071 8.2648 8.2648 8.6247 8.6247 9.0318 9.0318 k = 0.0000 0.3929-0.0000 ( 4607 PWs) bands (ev): -22.7915 -22.7915 -22.7766 -22.7766 -7.6653 -7.6653 -7.5857 -7.5857 -6.9604 -6.9604 -6.8637 -6.8637 -6.6258 -6.6258 -6.5804 -6.5804 -4.6863 -4.6863 -4.4288 -4.4288 -0.2262 -0.2262 0.0544 0.0544 0.3463 0.3463 0.5392 0.5392 0.6310 0.6310 0.9194 0.9194 8.1345 8.1345 8.2805 8.2805 8.6637 8.6637 9.1326 9.1326 k = 0.0000 0.4107-0.0000 ( 4601 PWs) bands (ev): -22.7902 -22.7902 -22.7778 -22.7778 -7.6616 -7.6616 -7.5950 -7.5950 -6.9558 -6.9558 -6.8751 -6.8751 -6.6227 -6.6227 -6.5844 -6.5844 -4.6509 -4.6509 -4.4347 -4.4347 -0.2204 -0.2204 0.0156 0.0156 0.3596 0.3596 0.5211 0.5211 0.6556 0.6556 0.8976 0.8976 8.1608 8.1608 8.2906 8.2906 8.7057 8.7057 9.2234 9.2234 k = 0.0000 0.4286-0.0000 ( 4611 PWs) bands (ev): -22.7890 -22.7890 -22.7790 -22.7790 -7.6574 -7.6574 -7.6040 -7.6040 -6.9506 -6.9506 -6.8860 -6.8860 -6.6193 -6.6193 -6.5885 -6.5885 -4.6176 -4.6176 -4.4435 -4.4435 -0.2113 -0.2113 -0.0211 -0.0211 0.3735 0.3735 0.5031 0.5031 0.6805 0.6805 0.8750 0.8750 8.1859 8.1859 8.2953 8.2953 8.7506 8.7506 9.1724 9.1724 k = 0.0000 0.4464-0.0000 ( 4607 PWs) bands (ev): -22.7878 -22.7878 -22.7802 -22.7802 -7.6526 -7.6526 -7.6125 -7.6125 -6.9447 -6.9447 -6.8962 -6.8962 -6.6158 -6.6158 -6.5926 -6.5926 -4.5864 -4.5864 -4.4552 -4.4552 -0.1989 -0.1989 -0.0553 -0.0553 0.3879 0.3879 0.4854 0.4854 0.7054 0.7054 0.8519 0.8519 8.2094 8.2094 8.2948 8.2948 8.7981 8.7981 9.1183 9.1183 k = 0.0000 0.4643-0.0000 ( 4602 PWs) bands (ev): -22.7865 -22.7865 -22.7815 -22.7815 -7.6473 -7.6473 -7.6205 -7.6205 -6.9382 -6.9382 -6.9059 -6.9059 -6.6122 -6.6122 -6.5967 -6.5967 -4.5577 -4.5577 -4.4699 -4.4699 -0.1830 -0.1830 -0.0868 -0.0868 0.4029 0.4029 0.4680 0.4680 0.7303 0.7303 0.8283 0.8283 8.2310 8.2310 8.2896 8.2896 8.8480 8.8480 9.0633 9.0633 k = 0.0000 0.4821-0.0000 ( 4602 PWs) bands (ev): -22.7852 -22.7852 -22.7827 -22.7827 -7.6414 -7.6414 -7.6280 -7.6280 -6.9311 -6.9311 -6.9149 -6.9149 -6.6084 -6.6084 -6.6007 -6.6007 -4.5316 -4.5316 -4.4876 -4.4876 -0.1637 -0.1637 -0.1155 -0.1155 0.4185 0.4185 0.4510 0.4510 0.7551 0.7551 0.8042 0.8042 8.2503 8.2503 8.2801 8.2801 8.9000 8.9000 9.0082 9.0082 k = 0.0000 0.5000-0.0000 ( 4598 PWs) bands (ev): -22.7840 -22.7840 -22.7840 -22.7840 -7.6350 -7.6350 -7.6350 -7.6350 -6.9233 -6.9233 -6.9233 -6.9233 -6.6046 -6.6046 -6.6046 -6.6046 -4.5081 -4.5081 -4.5081 -4.5081 -0.1412 -0.1412 -0.1412 -0.1412 0.4345 0.4345 0.4345 0.4345 0.7798 0.7798 0.7798 0.7798 8.2669 8.2669 8.2669 8.2669 8.9535 8.9535 8.9535 8.9535 k = 0.0000 0.5000-0.0000 ( 4598 PWs) bands (ev): -22.7840 -22.7840 -22.7840 -22.7840 -7.6350 -7.6350 -7.6350 -7.6350 -6.9233 -6.9233 -6.9233 -6.9233 -6.6046 -6.6046 -6.6046 -6.6046 -4.5081 -4.5081 -4.5081 -4.5081 -0.1412 -0.1412 -0.1412 -0.1412 0.4345 0.4345 0.4345 0.4345 0.7798 0.7798 0.7798 0.7798 8.2669 8.2669 8.2669 8.2669 8.9535 8.9535 8.9535 8.9535 k = 0.0179 0.5000-0.0000 ( 4590 PWs) bands (ev): -22.7840 -22.7840 -22.7840 -22.7840 -7.6361 -7.6361 -7.6351 -7.6351 -6.9237 -6.9237 -6.9230 -6.9230 -6.6057 -6.6057 -6.6026 -6.6026 -4.5078 -4.5078 -4.5062 -4.5062 -0.1450 -0.1450 -0.1447 -0.1447 0.4355 0.4355 0.4371 0.4371 0.7799 0.7799 0.7810 0.7810 8.2685 8.2685 8.2694 8.2694 8.9511 8.9511 8.9517 8.9517 k = 0.0357 0.5000-0.0000 ( 4594 PWs) bands (ev): -22.7840 -22.7840 -22.7840 -22.7840 -7.6385 -7.6385 -7.6365 -7.6365 -6.9243 -6.9243 -6.9228 -6.9228 -6.6058 -6.6058 -6.5998 -6.5998 -4.5053 -4.5053 -4.5021 -4.5021 -0.1560 -0.1560 -0.1554 -0.1554 0.4399 0.4399 0.4429 0.4429 0.7815 0.7815 0.7836 0.7836 8.2741 8.2741 8.2759 8.2759 8.9447 8.9447 8.9459 8.9459 k = 0.0536 0.5000-0.0000 ( 4588 PWs) bands (ev): -22.7840 -22.7840 -22.7840 -22.7840 -7.6421 -7.6421 -7.6392 -7.6392 -6.9250 -6.9250 -6.9228 -6.9228 -6.6051 -6.6051 -6.5963 -6.5963 -4.5006 -4.5006 -4.4959 -4.4959 -0.1735 -0.1735 -0.1727 -0.1727 0.4472 0.4472 0.4516 0.4516 0.7844 0.7844 0.7875 0.7875 8.2837 8.2837 8.2863 8.2863 8.9349 8.9349 8.9367 8.9367 k = 0.0714 0.5000-0.0000 ( 4596 PWs) bands (ev): -22.7839 -22.7839 -22.7839 -22.7839 -7.6469 -7.6469 -7.6431 -7.6431 -6.9258 -6.9258 -6.9230 -6.9230 -6.6034 -6.6034 -6.5920 -6.5920 -4.4937 -4.4937 -4.4876 -4.4876 -0.1967 -0.1967 -0.1959 -0.1959 0.4569 0.4569 0.4624 0.4624 0.7887 0.7887 0.7926 0.7926 8.2969 8.2969 8.3002 8.3002 8.9228 8.9228 8.9249 8.9249 k = 0.0893 0.5000-0.0000 ( 4596 PWs) bands (ev): -22.7839 -22.7839 -22.7839 -22.7839 -7.6527 -7.6527 -7.6481 -7.6481 -6.9266 -6.9266 -6.9233 -6.9233 -6.6010 -6.6010 -6.5872 -6.5872 -4.4848 -4.4848 -4.4772 -4.4772 -0.2250 -0.2250 -0.2242 -0.2242 0.4684 0.4684 0.4746 0.4746 0.7941 0.7941 0.7988 0.7988 8.3132 8.3132 8.3173 8.3173 8.9095 8.9095 8.9117 8.9117 k = 0.1071 0.5000-0.0000 ( 4590 PWs) bands (ev): -22.7839 -22.7839 -22.7839 -22.7839 -7.6595 -7.6595 -7.6541 -7.6541 -6.9274 -6.9274 -6.9237 -6.9237 -6.5977 -6.5977 -6.5818 -6.5818 -4.4738 -4.4738 -4.4650 -4.4650 -0.2573 -0.2573 -0.2567 -0.2567 0.4810 0.4810 0.4878 0.4878 0.8007 0.8007 0.8059 0.8059 8.3322 8.3322 8.3367 8.3367 8.8964 8.8964 8.8984 8.8984 k = 0.1250 0.5000-0.0000 ( 4594 PWs) bands (ev): -22.7839 -22.7839 -22.7839 -22.7839 -7.6671 -7.6671 -7.6611 -7.6611 -6.9282 -6.9282 -6.9242 -6.9242 -6.5939 -6.5939 -6.5761 -6.5761 -4.4609 -4.4609 -4.4510 -4.4510 -0.2929 -0.2929 -0.2925 -0.2925 0.4943 0.4943 0.5014 0.5014 0.8082 0.8082 0.8137 0.8137 8.3530 8.3530 8.3579 8.3579 8.8847 8.8847 8.8864 8.8864 k = 0.1429 0.5000-0.0000 ( 4594 PWs) bands (ev): -22.7838 -22.7838 -22.7838 -22.7838 -7.6755 -7.6755 -7.6690 -7.6690 -6.9290 -6.9290 -6.9248 -6.9248 -6.5894 -6.5894 -6.5702 -6.5702 -4.4463 -4.4463 -4.4353 -4.4353 -0.3312 -0.3312 -0.3310 -0.3310 0.5077 0.5077 0.5149 0.5149 0.8165 0.8165 0.8222 0.8222 8.3747 8.3747 8.3797 8.3797 8.8760 8.8760 8.8769 8.8769 k = 0.1607 0.5000-0.0000 ( 4578 PWs) bands (ev): -22.7838 -22.7838 -22.7838 -22.7838 -7.6844 -7.6844 -7.6775 -7.6775 -6.9298 -6.9298 -6.9254 -6.9254 -6.5845 -6.5845 -6.5640 -6.5640 -4.4300 -4.4300 -4.4182 -4.4182 -0.3715 -0.3715 -0.3714 -0.3714 0.5212 0.5212 0.5283 0.5283 0.8253 0.8253 0.8311 0.8311 8.3962 8.3962 8.4010 8.4010 8.8714 8.8714 8.8716 8.8716 k = 0.1786 0.5000-0.0000 ( 4576 PWs) bands (ev): -22.7838 -22.7838 -22.7838 -22.7838 -7.6938 -7.6938 -7.6866 -7.6866 -6.9305 -6.9305 -6.9260 -6.9260 -6.5792 -6.5792 -6.5579 -6.5579 -4.4123 -4.4123 -4.3997 -4.3997 -0.4134 -0.4134 -0.4130 -0.4130 0.5344 0.5344 0.5412 0.5412 0.8345 0.8345 0.8401 0.8401 8.4163 8.4163 8.4207 8.4207 8.8711 8.8711 8.8728 8.8728 k = 0.1964 0.5000-0.0000 ( 4588 PWs) bands (ev): -22.7837 -22.7837 -22.7837 -22.7837 -7.7036 -7.7036 -7.6961 -7.6961 -6.9311 -6.9311 -6.9266 -6.9266 -6.5736 -6.5736 -6.5517 -6.5517 -4.3934 -4.3934 -4.3802 -4.3802 -0.4563 -0.4563 -0.4556 -0.4556 0.5471 0.5471 0.5536 0.5536 0.8439 0.8439 0.8492 0.8492 8.4341 8.4341 8.4376 8.4376 8.8769 8.8769 8.8803 8.8803 k = 0.2143 0.5000-0.0000 ( 4576 PWs) bands (ev): -22.7837 -22.7837 -22.7837 -22.7837 -7.7135 -7.7135 -7.7060 -7.7060 -6.9316 -6.9316 -6.9272 -6.9272 -6.5678 -6.5678 -6.5457 -6.5457 -4.3733 -4.3733 -4.3598 -4.3598 -0.4995 -0.4995 -0.4985 -0.4985 0.5595 0.5595 0.5654 0.5654 0.8532 0.8532 0.8582 0.8582 8.4488 8.4488 8.4513 8.4513 8.8891 8.8891 8.8947 8.8947 k = 0.2321 0.5000-0.0000 ( 4580 PWs) bands (ev): -22.7837 -22.7837 -22.7837 -22.7837 -7.7235 -7.7235 -7.7160 -7.7160 -6.9321 -6.9321 -6.9278 -6.9278 -6.5620 -6.5620 -6.5399 -6.5399 -4.3524 -4.3524 -4.3387 -4.3387 -0.5428 -0.5428 -0.5415 -0.5415 0.5713 0.5713 0.5767 0.5767 0.8623 0.8623 0.8669 0.8669 8.4602 8.4602 8.4616 8.4616 8.9076 8.9076 8.9153 8.9153 k = 0.2500 0.5000-0.0000 ( 4576 PWs) bands (ev): -22.7836 -22.7836 -22.7836 -22.7836 -7.7334 -7.7334 -7.7260 -7.7260 -6.9325 -6.9325 -6.9283 -6.9283 -6.5561 -6.5561 -6.5343 -6.5343 -4.3310 -4.3310 -4.3171 -4.3171 -0.5856 -0.5856 -0.5841 -0.5841 0.5826 0.5826 0.5873 0.5873 0.8711 0.8711 0.8753 0.8753 8.4686 8.4686 8.4689 8.4689 8.9314 8.9314 8.9410 8.9410 k = 0.2679 0.5000-0.0000 ( 4568 PWs) bands (ev): -22.7836 -22.7836 -22.7836 -22.7836 -7.7432 -7.7432 -7.7360 -7.7360 -6.9328 -6.9328 -6.9288 -6.9288 -6.5503 -6.5503 -6.5291 -6.5291 -4.3091 -4.3091 -4.2955 -4.2955 -0.6275 -0.6275 -0.6259 -0.6259 0.5933 0.5933 0.5975 0.5975 0.8795 0.8795 0.8831 0.8831 8.4741 8.4741 8.4747 8.4747 8.9590 8.9590 8.9703 8.9703 k = 0.2857 0.5000-0.0000 ( 4572 PWs) bands (ev): -22.7835 -22.7835 -22.7835 -22.7835 -7.7526 -7.7526 -7.7457 -7.7457 -6.9330 -6.9330 -6.9293 -6.9293 -6.5447 -6.5447 -6.5242 -6.5242 -4.2873 -4.2873 -4.2739 -4.2739 -0.6683 -0.6683 -0.6665 -0.6665 0.6034 0.6034 0.6069 0.6069 0.8872 0.8872 0.8904 0.8904 8.4779 8.4779 8.4793 8.4793 8.9886 8.9886 9.0014 9.0014 k = 0.3036 0.5000-0.0000 ( 4572 PWs) bands (ev): -22.7835 -22.7835 -22.7835 -22.7835 -7.7617 -7.7617 -7.7551 -7.7551 -6.9331 -6.9331 -6.9297 -6.9297 -6.5392 -6.5392 -6.5197 -6.5197 -4.2656 -4.2656 -4.2527 -4.2527 -0.7074 -0.7074 -0.7055 -0.7055 0.6129 0.6129 0.6159 0.6159 0.8944 0.8944 0.8971 0.8971 8.4811 8.4811 8.4830 8.4830 9.0186 9.0186 9.0325 9.0325 k = 0.3214 0.5000-0.0000 ( 4580 PWs) bands (ev): -22.7835 -22.7835 -22.7835 -22.7835 -7.7703 -7.7703 -7.7641 -7.7641 -6.9332 -6.9332 -6.9301 -6.9301 -6.5340 -6.5340 -6.5157 -6.5157 -4.2445 -4.2445 -4.2321 -4.2321 -0.7446 -0.7446 -0.7426 -0.7426 0.6218 0.6218 0.6242 0.6242 0.9009 0.9009 0.9031 0.9031 8.4842 8.4842 8.4865 8.4865 9.0473 9.0473 9.0618 9.0618 k = 0.3393 0.5000-0.0000 ( 4578 PWs) bands (ev): -22.7834 -22.7834 -22.7834 -22.7834 -7.7782 -7.7782 -7.7725 -7.7725 -6.9333 -6.9333 -6.9304 -6.9304 -6.5290 -6.5290 -6.5121 -6.5121 -4.2241 -4.2241 -4.2125 -4.2125 -0.7794 -0.7794 -0.7775 -0.7775 0.6299 0.6299 0.6319 0.6319 0.9067 0.9067 0.9085 0.9085 8.4875 8.4875 8.4902 8.4902 9.0734 9.0734 9.0882 9.0882 k = 0.3571 0.5000-0.0000 ( 4574 PWs) bands (ev): -22.7834 -22.7834 -22.7834 -22.7834 -7.7855 -7.7855 -7.7803 -7.7803 -6.9333 -6.9333 -6.9307 -6.9307 -6.5244 -6.5244 -6.5090 -6.5090 -4.2048 -4.2048 -4.1941 -4.1941 -0.8117 -0.8117 -0.8098 -0.8098 0.6374 0.6374 0.6389 0.6389 0.9118 0.9118 0.9132 0.9132 8.4914 8.4914 8.4942 8.4942 9.0961 9.0961 9.1107 9.1107 k = 0.3750 0.5000-0.0000 ( 4582 PWs) bands (ev): -22.7834 -22.7834 -22.7834 -22.7834 -7.7921 -7.7921 -7.7874 -7.7874 -6.9332 -6.9332 -6.9310 -6.9310 -6.5201 -6.5201 -6.5063 -6.5063 -4.1868 -4.1868 -4.1772 -4.1772 -0.8409 -0.8409 -0.8392 -0.8392 0.6441 0.6441 0.6452 0.6452 0.9162 0.9162 0.9173 0.9173 8.4958 8.4958 8.4985 8.4986 9.1146 9.1146 9.1286 9.1286 k = 0.3929 0.5000-0.0000 ( 4576 PWs) bands (ev): -22.7833 -22.7833 -22.7833 -22.7833 -7.7979 -7.7979 -7.7938 -7.7938 -6.9332 -6.9332 -6.9312 -6.9312 -6.5161 -6.5161 -6.5041 -6.5041 -4.1705 -4.1705 -4.1620 -4.1620 -0.8669 -0.8669 -0.8653 -0.8653 0.6500 0.6500 0.6509 0.6509 0.9200 0.9200 0.9208 0.9208 8.5005 8.5005 8.5032 8.5032 9.1291 9.1291 9.1419 9.1419 k = 0.4107 0.5000-0.0000 ( 4576 PWs) bands (ev): -22.7833 -22.7833 -22.7833 -22.7833 -7.8028 -7.8028 -7.7994 -7.7994 -6.9331 -6.9331 -6.9314 -6.9314 -6.5126 -6.5126 -6.5025 -6.5025 -4.1561 -4.1561 -4.1489 -4.1489 -0.8894 -0.8894 -0.8880 -0.8880 0.6551 0.6551 0.6557 0.6557 0.9231 0.9231 0.9237 0.9237 8.5054 8.5054 8.5079 8.5079 9.1396 9.1396 9.1510 9.1510 k = 0.4286 0.5000-0.0000 ( 4574 PWs) bands (ev): -22.7833 -22.7833 -22.7833 -22.7833 -7.8068 -7.8068 -7.8040 -7.8040 -6.9330 -6.9330 -6.9317 -6.9317 -6.5095 -6.5095 -6.5013 -6.5013 -4.1439 -4.1439 -4.1379 -4.1379 -0.9082 -0.9082 -0.9070 -0.9070 0.6594 0.6594 0.6598 0.6598 0.9256 0.9256 0.9260 0.9260 8.5102 8.5102 8.5123 8.5123 9.1469 9.1469 9.1565 9.1565 k = 0.4464 0.5000-0.0000 ( 4574 PWs) bands (ev): -22.7833 -22.7833 -22.7833 -22.7833 -7.8099 -7.8099 -7.8078 -7.8078 -6.9328 -6.9328 -6.9318 -6.9318 -6.5069 -6.5069 -6.5007 -6.5007 -4.1339 -4.1339 -4.1294 -4.1294 -0.9229 -0.9229 -0.9220 -0.9220 0.6627 0.6627 0.6629 0.6629 0.9274 0.9274 0.9277 0.9277 8.5145 8.5145 8.5162 8.5162 9.1518 9.1518 9.1591 9.1591 k = 0.4643 0.5000-0.0000 ( 4586 PWs) bands (ev): -22.7833 -22.7833 -22.7833 -22.7833 -7.8120 -7.8120 -7.8106 -7.8106 -6.9327 -6.9327 -6.9320 -6.9320 -6.5047 -6.5047 -6.5005 -6.5005 -4.1264 -4.1264 -4.1234 -4.1234 -0.9335 -0.9335 -0.9329 -0.9329 0.6651 0.6651 0.6652 0.6652 0.9288 0.9288 0.9289 0.9289 8.5179 8.5179 8.5191 8.5191 9.1549 9.1549 9.1599 9.1599 k = 0.4821 0.5000-0.0000 ( 4576 PWs) bands (ev): -22.7833 -22.7833 -22.7833 -22.7833 -7.8132 -7.8132 -7.8125 -7.8125 -6.9325 -6.9325 -6.9322 -6.9322 -6.5029 -6.5029 -6.5008 -6.5008 -4.1216 -4.1216 -4.1201 -4.1201 -0.9399 -0.9399 -0.9395 -0.9395 0.6666 0.6666 0.6666 0.6666 0.9296 0.9296 0.9297 0.9297 8.5203 8.5203 8.5209 8.5209 9.1570 9.1570 9.1595 9.1595 k = 0.5000 0.5000-0.0000 ( 4576 PWs) bands (ev): -22.7833 -22.7833 -22.7833 -22.7833 -7.8133 -7.8133 -7.8133 -7.8133 -6.9324 -6.9324 -6.9324 -6.9324 -6.5016 -6.5016 -6.5016 -6.5016 -4.1195 -4.1195 -4.1195 -4.1195 -0.9419 -0.9419 -0.9419 -0.9419 0.6671 0.6671 0.6671 0.6671 0.9299 0.9299 0.9299 0.9299 8.5213 8.5213 8.5213 8.5213 9.1585 9.1585 9.1585 9.1585 k = 0.5000 0.5000-0.0000 ( 4576 PWs) bands (ev): -22.7833 -22.7833 -22.7833 -22.7833 -7.8133 -7.8133 -7.8133 -7.8133 -6.9324 -6.9324 -6.9324 -6.9324 -6.5016 -6.5016 -6.5016 -6.5016 -4.1195 -4.1195 -4.1195 -4.1195 -0.9419 -0.9419 -0.9419 -0.9419 0.6671 0.6671 0.6671 0.6671 0.9299 0.9299 0.9299 0.9299 8.5213 8.5213 8.5213 8.5213 9.1585 9.1585 9.1585 9.1585 k = 0.4875 0.4875-0.0000 ( 4576 PWs) bands (ev): -22.7833 -22.7833 -22.7832 -22.7832 -7.8132 -7.8132 -7.8124 -7.8124 -6.9326 -6.9326 -6.9321 -6.9321 -6.5029 -6.5029 -6.5008 -6.5008 -4.1219 -4.1219 -4.1198 -4.1198 -0.9405 -0.9405 -0.9390 -0.9390 0.6664 0.6664 0.6668 0.6668 0.9285 0.9285 0.9307 0.9307 8.5191 8.5191 8.5221 8.5221 9.1569 9.1569 9.1596 9.1596 k = 0.4750 0.4750-0.0000 ( 4580 PWs) bands (ev): -22.7834 -22.7834 -22.7831 -22.7831 -7.8123 -7.8123 -7.8104 -7.8104 -6.9331 -6.9331 -6.9317 -6.9317 -6.5047 -6.5047 -6.5004 -6.5004 -4.1282 -4.1282 -4.1215 -4.1215 -0.9362 -0.9362 -0.9305 -0.9305 0.6645 0.6645 0.6659 0.6659 0.9245 0.9245 0.9332 0.9332 8.5128 8.5128 8.5243 8.5243 9.1545 9.1545 9.1605 9.1605 k = 0.4625 0.4625-0.0000 ( 4568 PWs) bands (ev): -22.7836 -22.7836 -22.7830 -22.7830 -7.8107 -7.8107 -7.8072 -7.8072 -6.9338 -6.9338 -6.9309 -6.9309 -6.5072 -6.5072 -6.5002 -6.5002 -4.1384 -4.1384 -4.1245 -4.1245 -0.9292 -0.9292 -0.9164 -0.9164 0.6614 0.6614 0.6646 0.6646 0.9179 0.9179 0.9374 0.9374 8.5026 8.5026 8.5276 8.5276 9.1505 9.1505 9.1614 9.1614 k = 0.4500 0.4500-0.0000 ( 4572 PWs) bands (ev): -22.7838 -22.7838 -22.7827 -22.7827 -7.8085 -7.8085 -7.8027 -7.8027 -6.9349 -6.9349 -6.9297 -6.9297 -6.5103 -6.5103 -6.5003 -6.5003 -4.1527 -4.1527 -4.1286 -4.1286 -0.9194 -0.9194 -0.8969 -0.8969 0.6570 0.6570 0.6629 0.6629 0.9086 0.9086 0.9429 0.9429 8.4892 8.4892 8.5318 8.5318 9.1439 9.1439 9.1626 9.1626 k = 0.4375 0.4375-0.0000 ( 4584 PWs) bands (ev): -22.7842 -22.7842 -22.7825 -22.7825 -7.8056 -7.8056 -7.7969 -7.7969 -6.9362 -6.9362 -6.9282 -6.9282 -6.5141 -6.5141 -6.5006 -6.5006 -4.1708 -4.1708 -4.1340 -4.1340 -0.9069 -0.9069 -0.8720 -0.8720 0.6513 0.6513 0.6610 0.6610 0.8969 0.8969 0.9497 0.9497 8.4730 8.4730 8.5361 8.5361 9.1336 9.1336 9.1642 9.1642 k = 0.4250 0.4250-0.0000 ( 4574 PWs) bands (ev): -22.7846 -22.7846 -22.7821 -22.7821 -7.8022 -7.8022 -7.7900 -7.7900 -6.9378 -6.9378 -6.9264 -6.9264 -6.5184 -6.5184 -6.5010 -6.5010 -4.1924 -4.1924 -4.1405 -4.1405 -0.8918 -0.8918 -0.8422 -0.8422 0.6446 0.6446 0.6589 0.6589 0.8829 0.8829 0.9577 0.9577 8.4549 8.4549 8.5400 8.5400 9.1187 9.1187 9.1662 9.1662 k = 0.4125 0.4125-0.0000 ( 4568 PWs) bands (ev): -22.7850 -22.7850 -22.7817 -22.7817 -7.7982 -7.7982 -7.7819 -7.7819 -6.9396 -6.9396 -6.9242 -6.9242 -6.5234 -6.5234 -6.5015 -6.5015 -4.2174 -4.2174 -4.1481 -4.1481 -0.8741 -0.8741 -0.8076 -0.8076 0.6368 0.6368 0.6569 0.6569 0.8666 0.8666 0.9666 0.9666 8.4353 8.4353 8.5425 8.5425 9.0985 9.0985 9.1688 9.1688 k = 0.4000 0.4000-0.0000 ( 4570 PWs) bands (ev): -22.7855 -22.7855 -22.7813 -22.7813 -7.7937 -7.7937 -7.7727 -7.7727 -6.9417 -6.9417 -6.9216 -6.9216 -6.5289 -6.5289 -6.5022 -6.5022 -4.2455 -4.2455 -4.1568 -4.1568 -0.8541 -0.8541 -0.7685 -0.7685 0.6280 0.6280 0.6551 0.6551 0.8482 0.8482 0.9762 0.9762 8.4149 8.4149 8.5428 8.5428 9.0724 9.0724 9.1721 9.1721 k = 0.3875 0.3875-0.0000 ( 4578 PWs) bands (ev): -22.7861 -22.7861 -22.7807 -22.7807 -7.7888 -7.7888 -7.7625 -7.7625 -6.9440 -6.9440 -6.9185 -6.9185 -6.5349 -6.5349 -6.5030 -6.5030 -4.2765 -4.2765 -4.1667 -4.1667 -0.8318 -0.8318 -0.7253 -0.7253 0.6182 0.6182 0.6536 0.6536 0.8280 0.8280 0.9864 0.9864 8.3942 8.3942 8.5399 8.5399 9.0403 9.0403 9.1760 9.1760 k = 0.3750 0.3750-0.0000 ( 4580 PWs) bands (ev): -22.7868 -22.7868 -22.7802 -22.7802 -7.7834 -7.7834 -7.7512 -7.7512 -6.9465 -6.9465 -6.9150 -6.9150 -6.5412 -6.5412 -6.5038 -6.5038 -4.3101 -4.3101 -4.1775 -4.1775 -0.8073 -0.8073 -0.6783 -0.6783 0.6075 0.6075 0.6525 0.6525 0.8060 0.8060 0.9969 0.9969 8.3736 8.3736 8.5331 8.5331 9.0023 9.0023 9.1807 9.1807 k = 0.3625 0.3625-0.0000 ( 4582 PWs) bands (ev): -22.7874 -22.7874 -22.7796 -22.7796 -7.7777 -7.7777 -7.7391 -7.7391 -6.9491 -6.9491 -6.9109 -6.9109 -6.5478 -6.5478 -6.5047 -6.5047 -4.3461 -4.3461 -4.1894 -4.1894 -0.7808 -0.7808 -0.6277 -0.6277 0.5960 0.5960 0.6519 0.6519 0.7825 0.7825 1.0077 1.0077 8.3534 8.3534 8.5216 8.5216 8.9590 8.9590 9.1862 9.1862 k = 0.3500 0.3500-0.0000 ( 4582 PWs) bands (ev): -22.7882 -22.7882 -22.7789 -22.7789 -7.7717 -7.7717 -7.7261 -7.7261 -6.9518 -6.9518 -6.9064 -6.9064 -6.5547 -6.5547 -6.5057 -6.5057 -4.3841 -4.3841 -4.2023 -4.2023 -0.7524 -0.7524 -0.5739 -0.5739 0.5838 0.5838 0.6518 0.6518 0.7576 0.7576 1.0186 1.0186 8.3338 8.3338 8.5051 8.5051 8.9109 8.9109 9.1927 9.1927 k = 0.3375 0.3375-0.0000 ( 4590 PWs) bands (ev): -22.7890 -22.7890 -22.7782 -22.7782 -7.7655 -7.7655 -7.7123 -7.7123 -6.9546 -6.9546 -6.9012 -6.9012 -6.5617 -6.5617 -6.5068 -6.5068 -4.4240 -4.4240 -4.2161 -4.2161 -0.7224 -0.7224 -0.5174 -0.5174 0.5710 0.5710 0.6524 0.6524 0.7316 0.7316 1.0294 1.0294 8.3151 8.3151 8.4833 8.4833 8.8589 8.8589 9.2002 9.2002 k = 0.3250 0.3250-0.0000 ( 4586 PWs) bands (ev): -22.7898 -22.7898 -22.7775 -22.7775 -7.7591 -7.7591 -7.6979 -7.6979 -6.9574 -6.9574 -6.8954 -6.8954 -6.5688 -6.5688 -6.5079 -6.5079 -4.4655 -4.4655 -4.2307 -4.2307 -0.6908 -0.6908 -0.4583 -0.4583 0.5576 0.5576 0.6537 0.6537 0.7047 0.7047 1.0401 1.0401 8.2972 8.2972 8.4564 8.4564 8.8040 8.8040 9.2088 9.2088 k = 0.3125 0.3125-0.0000 ( 4580 PWs) bands (ev): -22.7906 -22.7906 -22.7768 -22.7768 -7.7526 -7.7526 -7.6829 -7.6829 -6.9602 -6.9602 -6.8890 -6.8890 -6.5759 -6.5759 -6.5090 -6.5090 -4.5083 -4.5083 -4.2461 -4.2461 -0.6579 -0.6579 -0.3970 -0.3970 0.5437 0.5437 0.6558 0.6558 0.6771 0.6771 1.0504 1.0504 8.2800 8.2800 8.4247 8.4247 8.7472 8.7472 9.2185 9.2185 k = 0.3000 0.3000-0.0000 ( 4580 PWs) bands (ev): -22.7915 -22.7915 -22.7760 -22.7760 -7.7461 -7.7461 -7.6675 -7.6675 -6.9630 -6.9630 -6.8818 -6.8818 -6.5828 -6.5828 -6.5102 -6.5102 -4.5523 -4.5523 -4.2623 -4.2623 -0.6239 -0.6239 -0.3340 -0.3340 0.5294 0.5294 0.6489 0.6489 0.6586 0.6586 1.0603 1.0603 8.2634 8.2634 8.3888 8.3888 8.6896 8.6896 9.2295 9.2295 k = 0.2875 0.2875-0.0000 ( 4586 PWs) bands (ev): -22.7924 -22.7924 -22.7752 -22.7752 -7.7397 -7.7397 -7.6517 -7.6517 -6.9656 -6.9656 -6.8739 -6.8739 -6.5896 -6.5896 -6.5114 -6.5114 -4.5972 -4.5972 -4.2791 -4.2791 -0.5888 -0.5888 -0.2694 -0.2694 0.5148 0.5148 0.6205 0.6205 0.6621 0.6621 1.0697 1.0697 8.2469 8.2469 8.3495 8.3495 8.6326 8.6326 9.2417 9.2417 k = 0.2750 0.2750-0.0000 ( 4594 PWs) bands (ev): -22.7933 -22.7933 -22.7744 -22.7744 -7.7334 -7.7334 -7.6358 -7.6358 -6.9680 -6.9680 -6.8651 -6.8651 -6.5961 -6.5961 -6.5126 -6.5126 -4.6428 -4.6428 -4.2965 -4.2965 -0.5531 -0.5531 -0.2037 -0.2037 0.5000 0.5000 0.5919 0.5919 0.6664 0.6664 1.0786 1.0786 8.2297 8.2297 8.3073 8.3073 8.5776 8.5776 9.1972 9.1972 k = 0.2625 0.2625-0.0000 ( 4590 PWs) bands (ev): -22.7942 -22.7942 -22.7736 -22.7736 -7.7273 -7.7273 -7.6197 -7.6197 -6.9702 -6.9702 -6.8555 -6.8555 -6.6024 -6.6024 -6.5138 -6.5138 -4.6890 -4.6890 -4.3144 -4.3144 -0.5167 -0.5167 -0.1372 -0.1372 0.4849 0.4849 0.5635 0.5635 0.6714 0.6714 1.0868 1.0868 8.2108 8.2108 8.2630 8.2630 8.5262 8.5262 9.1024 9.1024 k = 0.2500 0.2500-0.0000 ( 4590 PWs) bands (ev): -22.7952 -22.7952 -22.7727 -22.7727 -7.7215 -7.7215 -7.6038 -7.6038 -6.9721 -6.9721 -6.8450 -6.8450 -6.6083 -6.6083 -6.5151 -6.5151 -4.7355 -4.7355 -4.3327 -4.3327 -0.4799 -0.4799 -0.0702 -0.0702 0.4696 0.4696 0.5354 0.5354 0.6771 0.6771 1.0942 1.0942 8.1888 8.1888 8.2174 8.2174 8.4804 8.4804 9.0062 9.0062 k = 0.2375 0.2375-0.0000 ( 4586 PWs) bands (ev): -22.7961 -22.7961 -22.7719 -22.7719 -7.7160 -7.7160 -7.5879 -7.5879 -6.9737 -6.9737 -6.8337 -6.8337 -6.6137 -6.6137 -6.5162 -6.5162 -4.7821 -4.7821 -4.3513 -4.3513 -0.4429 -0.4429 -0.0030 -0.0030 0.4542 0.4542 0.5079 0.5079 0.6835 0.6835 1.1008 1.1008 8.1621 8.1621 8.1710 8.1710 8.4421 8.4421 8.9096 8.9096 k = 0.2250 0.2250-0.0000 ( 4590 PWs) bands (ev): -22.7970 -22.7970 -22.7711 -22.7711 -7.7109 -7.7109 -7.5724 -7.5724 -6.9749 -6.9749 -6.8214 -6.8214 -6.6188 -6.6188 -6.5174 -6.5174 -4.8287 -4.8287 -4.3701 -4.3701 -0.4058 -0.4058 0.0639 0.0639 0.4385 0.4385 0.4811 0.4811 0.6906 0.6906 1.1067 1.1067 8.1243 8.1243 8.1301 8.1301 8.4124 8.4124 8.8132 8.8132 k = 0.2125 0.2125-0.0000 ( 4594 PWs) bands (ev): -22.7979 -22.7979 -22.7703 -22.7703 -7.7062 -7.7062 -7.5573 -7.5573 -6.9758 -6.9758 -6.8083 -6.8083 -6.6233 -6.6233 -6.5185 -6.5185 -4.8751 -4.8751 -4.3889 -4.3889 -0.3690 -0.3690 0.1303 0.1303 0.4224 0.4224 0.4554 0.4554 0.6983 0.6983 1.1117 1.1117 8.0781 8.0781 8.0925 8.0925 8.3911 8.3911 8.7179 8.7179 k = 0.2000 0.2000-0.0000 ( 4592 PWs) bands (ev): -22.7988 -22.7988 -22.7695 -22.7695 -7.7020 -7.7020 -7.5428 -7.5428 -6.9763 -6.9763 -6.7944 -6.7944 -6.6273 -6.6273 -6.5196 -6.5196 -4.9210 -4.9210 -4.4078 -4.4078 -0.3324 -0.3324 0.1958 0.1958 0.4057 0.4057 0.4315 0.4315 0.7065 0.7065 1.1158 1.1158 8.0327 8.0327 8.0510 8.0510 8.3766 8.3766 8.6250 8.6250 k = 0.1875 0.1875-0.0000 ( 4590 PWs) bands (ev): -22.7997 -22.7997 -22.7687 -22.7687 -7.6982 -7.6982 -7.5288 -7.5288 -6.9764 -6.9764 -6.7797 -6.7797 -6.6307 -6.6307 -6.5207 -6.5207 -4.9663 -4.9663 -4.4264 -4.4264 -0.2963 -0.2963 0.2600 0.2600 0.3877 0.3877 0.4098 0.4098 0.7152 0.7152 1.1190 1.1190 7.9884 7.9884 8.0069 8.0069 8.3656 8.3656 8.5370 8.5370 k = 0.1750 0.1750-0.0000 ( 4586 PWs) bands (ev): -22.8006 -22.8006 -22.7679 -22.7679 -7.6949 -7.6949 -7.5156 -7.5156 -6.9762 -6.9762 -6.7645 -6.7645 -6.6335 -6.6335 -6.5216 -6.5216 -5.0108 -5.0108 -4.4448 -4.4448 -0.2609 -0.2609 0.3223 0.3223 0.3683 0.3683 0.3911 0.3911 0.7243 0.7243 1.1214 1.1214 7.9457 7.9457 7.9619 7.9619 8.3500 8.3500 8.4611 8.4611 k = 0.1625 0.1625-0.0000 ( 4586 PWs) bands (ev): -22.8014 -22.8014 -22.7672 -22.7672 -7.6921 -7.6921 -7.5031 -7.5031 -6.9756 -6.9756 -6.7488 -6.7488 -6.6355 -6.6355 -6.5225 -6.5225 -5.0542 -5.0542 -4.4626 -4.4626 -0.2263 -0.2263 0.3473 0.3473 0.3725 0.3725 0.3853 0.3853 0.7338 0.7338 1.1229 1.1229 7.9049 7.9049 7.9170 7.9170 8.3089 8.3089 8.4180 8.4180 k = 0.1500 0.1500-0.0000 ( 4588 PWs) bands (ev): -22.8021 -22.8021 -22.7665 -22.7665 -7.6897 -7.6897 -7.4915 -7.4915 -6.9748 -6.9748 -6.7331 -6.7331 -6.6367 -6.6367 -6.5232 -6.5232 -5.0964 -5.0964 -4.4800 -4.4800 -0.1927 -0.1927 0.3272 0.3272 0.3584 0.3584 0.4419 0.4419 0.7434 0.7434 1.1237 1.1237 7.8661 7.8661 7.8731 7.8731 8.2413 8.2413 8.4083 8.4083 k = 0.1375 0.1375-0.0000 ( 4594 PWs) bands (ev): -22.8029 -22.8029 -22.7659 -22.7659 -7.6877 -7.6877 -7.4808 -7.4808 -6.9737 -6.9737 -6.7177 -6.7177 -6.6369 -6.6369 -6.5239 -6.5239 -5.1370 -5.1370 -4.4966 -4.4966 -0.1601 -0.1601 0.3077 0.3077 0.3438 0.3438 0.4972 0.4972 0.7531 0.7531 1.1236 1.1236 7.8295 7.8295 7.8309 7.8309 8.1679 8.1679 8.4111 8.4111 k = 0.1250 0.1250-0.0000 ( 4582 PWs) bands (ev): -22.8036 -22.8036 -22.7652 -22.7652 -7.6861 -7.6861 -7.4711 -7.4711 -6.9724 -6.9724 -6.7034 -6.7034 -6.6356 -6.6356 -6.5244 -6.5244 -5.1758 -5.1758 -4.5124 -4.5124 -0.1287 -0.1287 0.2893 0.2893 0.3298 0.3298 0.5494 0.5494 0.7629 0.7629 1.1229 1.1229 7.7901 7.7901 7.7961 7.7961 8.0969 8.0969 8.4188 8.4188 k = 0.1125 0.1125-0.0000 ( 4598 PWs) bands (ev): -22.8042 -22.8042 -22.7647 -22.7647 -7.6849 -7.6849 -7.4623 -7.4623 -6.9710 -6.9710 -6.6908 -6.6908 -6.6323 -6.6323 -6.5247 -6.5247 -5.2126 -5.2126 -4.5271 -4.5271 -0.0987 -0.0987 0.2720 0.2720 0.3162 0.3162 0.5980 0.5980 0.7725 0.7725 1.1216 1.1216 7.7517 7.7517 7.7650 7.7650 8.0306 8.0306 8.4287 8.4287 k = 0.1000 0.1000-0.0000 ( 4604 PWs) bands (ev): -22.8048 -22.8048 -22.7642 -22.7642 -7.6840 -7.6840 -7.4544 -7.4544 -6.9696 -6.9696 -6.6810 -6.6810 -6.6265 -6.6265 -6.5248 -6.5248 -5.2469 -5.2469 -4.5408 -4.5408 -0.0702 -0.0702 0.2559 0.2559 0.3031 0.3031 0.6427 0.6427 0.7819 0.7819 1.1199 1.1199 7.7158 7.7158 7.7368 7.7368 7.9704 7.9704 8.4398 8.4398 k = 0.0875 0.0875-0.0000 ( 4601 PWs) bands (ev): -22.8053 -22.8053 -22.7637 -22.7637 -7.6833 -7.6833 -7.4475 -7.4475 -6.9681 -6.9681 -6.6741 -6.6741 -6.6185 -6.6185 -6.5247 -6.5247 -5.2784 -5.2784 -4.5532 -4.5532 -0.0431 -0.0431 0.2411 0.2411 0.2906 0.2906 0.6831 0.6831 0.7908 0.7908 1.1178 1.1178 7.6824 7.6824 7.7117 7.7117 7.9169 7.9169 8.4513 8.4513 k = 0.0750 0.0750-0.0000 ( 4589 PWs) bands (ev): -22.8057 -22.8057 -22.7633 -22.7633 -7.6828 -7.6828 -7.4415 -7.4415 -6.9667 -6.9667 -6.6698 -6.6698 -6.6090 -6.6090 -6.5243 -6.5243 -5.3067 -5.3067 -4.5641 -4.5641 -0.0178 -0.0178 0.2274 0.2274 0.2788 0.2788 0.7187 0.7187 0.7993 0.7993 1.1156 1.1156 7.6519 7.6519 7.6896 7.6896 7.8707 7.8707 8.4627 8.4627 k = 0.0625 0.0625-0.0000 ( 4591 PWs) bands (ev): -22.8061 -22.8061 -22.7629 -22.7629 -7.6825 -7.6825 -7.4365 -7.4365 -6.9655 -6.9655 -6.6671 -6.6671 -6.5993 -6.5993 -6.5236 -6.5236 -5.3316 -5.3316 -4.5736 -4.5736 0.0056 0.0056 0.2148 0.2148 0.2678 0.2678 0.7492 0.7492 0.8072 0.8072 1.1133 1.1133 7.6248 7.6248 7.6709 7.6709 7.8320 7.8320 8.4734 8.4734 k = 0.0500 0.0500-0.0000 ( 4587 PWs) bands (ev): -22.8064 -22.8064 -22.7627 -22.7627 -7.6823 -7.6823 -7.4325 -7.4325 -6.9644 -6.9644 -6.6654 -6.6654 -6.5907 -6.5907 -6.5226 -6.5226 -5.3526 -5.3526 -4.5815 -4.5815 0.0269 0.0269 0.2032 0.2032 0.2582 0.2582 0.7740 0.7740 0.8145 0.8145 1.1111 1.1111 7.6014 7.6014 7.6554 7.6554 7.8007 7.8007 8.4829 8.4829 k = 0.0375 0.0375-0.0000 ( 4577 PWs) bands (ev): -22.8067 -22.8067 -22.7624 -22.7624 -7.6822 -7.6822 -7.4293 -7.4293 -6.9635 -6.9635 -6.6643 -6.6643 -6.5836 -6.5836 -6.5214 -6.5214 -5.3693 -5.3693 -4.5878 -4.5878 0.0455 0.0455 0.1927 0.1927 0.2501 0.2501 0.7926 0.7926 0.8214 0.8214 1.1092 1.1092 7.5824 7.5824 7.6433 7.6433 7.7768 7.7768 8.4908 8.4908 k = 0.0250 0.0250-0.0000 ( 4581 PWs) bands (ev): -22.8069 -22.8069 -22.7623 -22.7623 -7.6821 -7.6821 -7.4271 -7.4271 -6.9628 -6.9628 -6.6636 -6.6636 -6.5785 -6.5785 -6.5203 -6.5203 -5.3815 -5.3815 -4.5923 -4.5923 0.0606 0.0606 0.1837 0.1837 0.2440 0.2440 0.8047 0.8047 0.8277 0.8277 1.1078 1.1078 7.5684 7.5684 7.6346 7.6346 7.7599 7.7599 8.4967 8.4967 k = 0.0125 0.0125-0.0000 ( 4581 PWs) bands (ev): -22.8070 -22.8070 -22.7622 -22.7622 -7.6821 -7.6821 -7.4257 -7.4257 -6.9624 -6.9624 -6.6632 -6.6632 -6.5754 -6.5754 -6.5194 -6.5194 -5.3890 -5.3890 -4.5950 -4.5950 0.0709 0.0709 0.1772 0.1772 0.2402 0.2402 0.8110 0.8110 0.8326 0.8326 1.1068 1.1068 7.5597 7.5597 7.6294 7.6294 7.7499 7.7499 8.5004 8.5004 k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev): -22.8070 -22.8070 -22.7621 -22.7621 -7.6821 -7.6821 -7.4253 -7.4253 -6.9623 -6.9623 -6.6631 -6.6631 -6.5744 -6.5744 -6.5191 -6.5191 -5.3915 -5.3915 -4.5959 -4.5959 0.0746 0.0746 0.1748 0.1748 0.2390 0.2390 0.8130 0.8130 0.8345 0.8345 1.1065 1.1065 7.5568 7.5568 7.6277 7.6277 7.7466 7.7466 8.5016 8.5016 k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev): -22.8070 -22.8070 -22.7621 -22.7621 -7.6821 -7.6821 -7.4253 -7.4253 -6.9623 -6.9623 -6.6631 -6.6631 -6.5744 -6.5744 -6.5191 -6.5191 -5.3915 -5.3915 -4.5959 -4.5959 0.0746 0.0746 0.1748 0.1748 0.2390 0.2390 0.8130 0.8130 0.8345 0.8345 1.1065 1.1065 7.5568 7.5568 7.6277 7.6277 7.7466 7.7466 8.5016 8.5016 k = 0.0000 0.0000 0.0176 ( 4581 PWs) bands (ev): -22.8070 -22.8070 -22.7621 -22.7621 -7.6820 -7.6820 -7.4257 -7.4257 -6.9620 -6.9620 -6.6641 -6.6641 -6.5743 -6.5743 -6.5203 -6.5203 -5.3890 -5.3890 -4.5954 -4.5954 0.0736 0.0736 0.1742 0.1742 0.2382 0.2382 0.8125 0.8125 0.8340 0.8340 1.1045 1.1045 7.5542 7.5542 7.6316 7.6316 7.7479 7.7479 8.5084 8.5084 k = 0.0000 0.0000 0.0352 ( 4573 PWs) bands (ev): -22.8068 -22.8068 -22.7620 -22.7620 -7.6818 -7.6818 -7.4269 -7.4269 -6.9611 -6.9611 -6.6673 -6.6673 -6.5741 -6.5741 -6.5239 -6.5239 -5.3818 -5.3818 -4.5937 -4.5937 0.0706 0.0706 0.1722 0.1722 0.2358 0.2358 0.8113 0.8113 0.8328 0.8328 1.0985 1.0985 7.5472 7.5472 7.6427 7.6427 7.7519 7.7519 8.5283 8.5283 k = 0.0000 0.0000 0.0528 ( 4577 PWs) bands (ev): -22.8066 -22.8066 -22.7619 -22.7619 -7.6815 -7.6815 -7.4288 -7.4288 -6.9596 -6.9596 -6.6724 -6.6724 -6.5737 -6.5737 -6.5298 -6.5298 -5.3700 -5.3700 -4.5910 -4.5910 0.0656 0.0656 0.1689 0.1689 0.2318 0.2318 0.8093 0.8093 0.8306 0.8306 1.0885 1.0885 7.5377 7.5377 7.6598 7.6598 7.7586 7.7586 8.5606 8.5606 k = 0.0000 0.0000 0.0704 ( 4581 PWs) bands (ev): -22.8062 -22.8062 -22.7617 -22.7617 -7.6810 -7.6810 -7.4316 -7.4316 -6.9576 -6.9576 -6.6796 -6.6796 -6.5732 -6.5732 -6.5375 -6.5375 -5.3538 -5.3538 -4.5872 -4.5872 0.0586 0.0586 0.1643 0.1643 0.2264 0.2264 0.8065 0.8065 0.8277 0.8277 1.0746 1.0746 7.5274 7.5274 7.6826 7.6826 7.7680 7.7680 8.6040 8.6040 k = 0.0000 0.0000 0.0880 ( 4585 PWs) bands (ev): -22.8058 -22.8058 -22.7614 -22.7614 -7.6805 -7.6805 -7.4353 -7.4353 -6.9550 -6.9550 -6.6887 -6.6887 -6.5725 -6.5725 -6.5470 -6.5470 -5.3336 -5.3336 -4.5824 -4.5824 0.0496 0.0496 0.1585 0.1585 0.2194 0.2194 0.8029 0.8029 0.8238 0.8238 1.0569 1.0569 7.5176 7.5176 7.7107 7.7107 7.7800 7.7800 8.6571 8.6571 k = 0.0000 0.0000 0.1056 ( 4577 PWs) bands (ev): -22.8053 -22.8053 -22.7611 -22.7611 -7.6799 -7.6799 -7.4397 -7.4397 -6.9518 -6.9518 -6.6995 -6.6995 -6.5717 -6.5717 -6.5578 -6.5578 -5.3097 -5.3097 -4.5764 -4.5764 0.0385 0.0385 0.1513 0.1513 0.2110 0.2110 0.7987 0.7987 0.8193 0.8193 1.0357 1.0357 7.5094 7.5094 7.7443 7.7443 7.7947 7.7947 8.7186 8.7186 k = 0.0000 0.0000 0.1232 ( 4605 PWs) bands (ev): -22.8047 -22.8047 -22.7607 -22.7607 -7.6792 -7.6792 -7.4451 -7.4451 -6.9481 -6.9481 -6.7120 -6.7120 -6.5708 -6.5708 -6.5696 -6.5696 -5.2825 -5.2825 -4.5696 -4.5696 0.0255 0.0255 0.1430 0.1430 0.2011 0.2011 0.7936 0.7936 0.8139 0.8139 1.0109 1.0109 7.5040 7.5040 7.7834 7.7834 7.8120 7.8120 8.7871 8.7871 k = 0.0000 0.0000 0.1408 ( 4589 PWs) bands (ev): -22.8040 -22.8040 -22.7603 -22.7603 -7.6785 -7.6785 -7.4513 -7.4513 -6.9439 -6.9439 -6.7258 -6.7258 -6.5823 -6.5823 -6.5698 -6.5698 -5.2524 -5.2524 -4.5616 -4.5616 0.0105 0.0105 0.1335 0.1335 0.1900 0.1900 0.7879 0.7879 0.8078 0.8078 0.9829 0.9829 7.5022 7.5022 7.8279 7.8279 7.8320 7.8320 8.8615 8.8615 k = 0.0000 0.0000 0.1584 ( 4577 PWs) bands (ev): -22.8032 -22.8032 -22.7598 -22.7598 -7.6777 -7.6777 -7.4585 -7.4585 -6.9391 -6.9391 -6.7408 -6.7408 -6.5954 -6.5954 -6.5686 -6.5686 -5.2197 -5.2197 -4.5527 -4.5527 -0.0064 -0.0064 0.1229 0.1229 0.1776 0.1776 0.7816 0.7816 0.8011 0.8011 0.9519 0.9519 7.5047 7.5047 7.8547 7.8547 7.8777 7.8777 8.9407 8.9407 k = 0.0000 0.0000 0.1760 ( 4577 PWs) bands (ev): -22.8023 -22.8023 -22.7593 -22.7593 -7.6771 -7.6771 -7.4665 -7.4665 -6.9339 -6.9339 -6.7566 -6.7566 -6.6090 -6.6090 -6.5674 -6.5674 -5.1849 -5.1849 -4.5430 -4.5430 -0.0252 -0.0252 0.1112 0.1112 0.1641 0.1641 0.7746 0.7746 0.7936 0.7936 0.9181 0.9181 7.5121 7.5121 7.8800 7.8800 7.9328 7.9328 9.0239 9.0239 k = 0.0000 0.0000 0.1936 ( 4577 PWs) bands (ev): -22.8014 -22.8014 -22.7588 -22.7588 -7.6765 -7.6765 -7.4754 -7.4754 -6.9282 -6.9282 -6.7729 -6.7729 -6.6228 -6.6228 -6.5661 -6.5661 -5.1483 -5.1483 -4.5323 -4.5323 -0.0460 -0.0460 0.0985 0.0985 0.1495 0.1495 0.7670 0.7670 0.7855 0.7855 0.8817 0.8817 7.5249 7.5249 7.9079 7.9079 7.9931 7.9931 9.1101 9.1101 k = 0.0000 0.0000 0.2112 ( 4577 PWs) bands (ev): -22.8004 -22.8004 -22.7582 -22.7582 -7.6760 -7.6760 -7.4852 -7.4852 -6.9221 -6.9221 -6.7894 -6.7894 -6.6368 -6.6368 -6.5648 -6.5648 -5.1101 -5.1101 -4.5209 -4.5209 -0.0686 -0.0686 0.0849 0.0849 0.1339 0.1339 0.7590 0.7590 0.7769 0.7769 0.8431 0.8431 7.5433 7.5433 7.9384 7.9384 8.0583 8.0583 9.1986 9.1986 k = 0.0000 0.0000 0.2288 ( 4573 PWs) bands (ev): -22.7993 -22.7993 -22.7576 -22.7576 -7.6757 -7.6757 -7.4959 -7.4959 -6.9156 -6.9156 -6.8059 -6.8059 -6.6509 -6.6509 -6.5634 -6.5634 -5.0707 -5.0707 -4.5086 -4.5086 -0.0929 -0.0929 0.0705 0.0705 0.1175 0.1175 0.7505 0.7505 0.7678 0.7678 0.8024 0.8024 7.5678 7.5678 7.9715 7.9715 8.1284 8.1284 9.2887 9.2887 k = 0.0000 0.0000 0.2464 ( 4573 PWs) bands (ev): -22.7982 -22.7982 -22.7570 -22.7570 -7.6756 -7.6756 -7.5073 -7.5073 -6.9087 -6.9087 -6.8221 -6.8221 -6.6649 -6.6649 -6.5620 -6.5620 -5.0303 -5.0303 -4.4956 -4.4956 -0.1190 -0.1190 0.0553 0.0553 0.1003 0.1003 0.7415 0.7415 0.7581 0.7581 0.7600 0.7600 7.5983 7.5983 8.0073 8.0073 8.2031 8.2031 9.3794 9.3794 k = 0.0000 0.0000 0.2640 ( 4565 PWs) bands (ev): -22.7971 -22.7971 -22.7563 -22.7563 -7.6759 -7.6759 -7.5194 -7.5194 -6.9014 -6.9014 -6.8377 -6.8377 -6.6789 -6.6789 -6.5606 -6.5606 -4.9891 -4.9891 -4.4821 -4.4821 -0.1466 -0.1466 0.0396 0.0396 0.0825 0.0825 0.7162 0.7162 0.7322 0.7322 0.7482 0.7482 7.6350 7.6350 8.0455 8.0455 8.2822 8.2822 9.4673 9.4673 k = 0.0000 0.0000 0.2816 ( 4557 PWs) bands (ev): -22.7959 -22.7959 -22.7556 -22.7556 -7.6765 -7.6765 -7.5320 -7.5320 -6.8939 -6.8939 -6.8526 -6.8526 -6.6928 -6.6928 -6.5592 -6.5592 -4.9475 -4.9475 -4.4679 -4.4679 -0.1757 -0.1757 0.0234 0.0234 0.0642 0.0642 0.6712 0.6712 0.7226 0.7226 0.7379 0.7379 7.6778 7.6778 8.0864 8.0864 8.3654 8.3654 9.4975 9.4976 k = 0.0000 0.0000 0.2992 ( 4577 PWs) bands (ev): -22.7947 -22.7947 -22.7549 -22.7549 -7.6777 -7.6777 -7.5450 -7.5450 -6.8861 -6.8861 -6.8666 -6.8666 -6.7064 -6.7064 -6.5579 -6.5579 -4.9055 -4.9055 -4.4532 -4.4532 -0.2063 -0.2063 0.0068 0.0068 0.0454 0.0454 0.6254 0.6254 0.7127 0.7127 0.7272 0.7272 7.7267 7.7267 8.1297 8.1297 8.4525 8.4525 9.4774 9.4774 k = 0.0000 0.0000 0.3168 ( 4577 PWs) bands (ev): -22.7934 -22.7934 -22.7542 -22.7542 -7.6795 -7.6795 -7.5581 -7.5581 -6.8797 -6.8797 -6.8780 -6.8780 -6.7198 -6.7198 -6.5566 -6.5566 -4.8635 -4.8635 -4.4381 -4.4381 -0.2379 -0.2379 -0.0101 -0.0101 0.0264 0.0264 0.5791 0.5791 0.7027 0.7027 0.7164 0.7164 7.7816 7.7816 8.1756 8.1756 8.5432 8.5432 9.4566 9.4566 k = 0.0000 0.0000 0.3343 ( 4585 PWs) bands (ev): -22.7921 -22.7921 -22.7536 -22.7536 -7.6822 -7.6822 -7.5711 -7.5711 -6.8919 -6.8919 -6.8698 -6.8698 -6.7329 -6.7329 -6.5553 -6.5553 -4.8216 -4.8216 -4.4227 -4.4227 -0.2706 -0.2706 -0.0272 -0.0272 0.0073 0.0073 0.5324 0.5324 0.6925 0.6925 0.7055 0.7055 7.8422 7.8422 8.2240 8.2240 8.6370 8.6370 9.4375 9.4375 k = 0.0000 0.0000 0.3519 ( 4593 PWs) bands (ev): -22.7909 -22.7909 -22.7529 -22.7529 -7.6859 -7.6859 -7.5837 -7.5837 -6.9030 -6.9030 -6.8614 -6.8614 -6.7456 -6.7456 -6.5542 -6.5542 -4.7800 -4.7800 -4.4071 -4.4071 -0.3042 -0.3042 -0.0443 -0.0443 -0.0119 -0.0119 0.4858 0.4858 0.6824 0.6824 0.6946 0.6946 7.9083 7.9083 8.2747 8.2747 8.7337 8.7337 9.4202 9.4202 k = 0.0000 0.0000 0.3695 ( 4601 PWs) bands (ev): -22.7896 -22.7896 -22.7522 -22.7522 -7.6908 -7.6908 -7.5955 -7.5955 -6.9130 -6.9130 -6.8530 -6.8530 -6.7579 -6.7579 -6.5531 -6.5531 -4.7388 -4.7388 -4.3913 -4.3913 -0.3384 -0.3384 -0.0613 -0.0613 -0.0310 -0.0310 0.4394 0.4394 0.6722 0.6722 0.6836 0.6836 7.9795 7.9795 8.3279 8.3279 8.8327 8.8327 9.4049 9.4049 k = 0.0000 0.0000 0.3871 ( 4601 PWs) bands (ev): -22.7883 -22.7883 -22.7515 -22.7515 -7.6971 -7.6971 -7.6062 -7.6062 -6.9221 -6.9221 -6.8444 -6.8444 -6.7697 -6.7697 -6.5522 -6.5522 -4.6983 -4.6983 -4.3754 -4.3754 -0.3728 -0.3728 -0.0782 -0.0782 -0.0498 -0.0498 0.3937 0.3937 0.6622 0.6622 0.6727 0.6727 8.0556 8.0556 8.3834 8.3834 8.9334 8.9334 9.3916 9.3916 k = 0.0000 0.0000 0.4047 ( 4601 PWs) bands (ev): -22.7871 -22.7871 -22.7508 -22.7508 -7.7048 -7.7048 -7.6156 -7.6156 -6.9301 -6.9301 -6.8359 -6.8359 -6.7809 -6.7809 -6.5513 -6.5513 -4.6586 -4.6586 -4.3596 -4.3596 -0.4074 -0.4074 -0.0947 -0.0947 -0.0684 -0.0684 0.3488 0.3488 0.6523 0.6523 0.6620 0.6620 8.1359 8.1359 8.4411 8.4411 9.0352 9.0352 9.3806 9.3806 k = 0.0000 0.0000 0.4223 ( 4601 PWs) bands (ev): -22.7858 -22.7858 -22.7502 -22.7502 -7.7140 -7.7140 -7.6235 -7.6235 -6.9371 -6.9371 -6.8275 -6.8275 -6.7917 -6.7917 -6.5506 -6.5506 -4.6200 -4.6200 -4.3439 -4.3439 -0.4419 -0.4419 -0.1109 -0.1109 -0.0864 -0.0864 0.3051 0.3051 0.6426 0.6426 0.6516 0.6516 8.2201 8.2201 8.5011 8.5011 9.1368 9.1368 9.3723 9.3723 k = 0.0000 0.0000 0.4399 ( 4593 PWs) bands (ev): -22.7846 -22.7846 -22.7496 -22.7496 -7.7243 -7.7243 -7.6302 -7.6302 -6.9433 -6.9433 -6.8192 -6.8192 -6.8018 -6.8018 -6.5501 -6.5501 -4.5826 -4.5826 -4.3285 -4.3285 -0.4759 -0.4759 -0.1265 -0.1265 -0.1039 -0.1039 0.2628 0.2628 0.6333 0.6333 0.6414 0.6414 8.3076 8.3076 8.5632 8.5632 9.2347 9.2347 9.3697 9.3697 k = 0.0000 0.0000 0.4575 ( 4609 PWs) bands (ev): -22.7835 -22.7835 -22.7490 -22.7490 -7.7353 -7.7353 -7.6358 -7.6358 -6.9486 -6.9486 -6.8114 -6.8114 -6.8110 -6.8110 -6.5497 -6.5497 -4.5466 -4.5466 -4.3135 -4.3135 -0.5094 -0.5094 -0.1416 -0.1416 -0.1208 -0.1208 0.2221 0.2221 0.6242 0.6242 0.6316 0.6316 8.3977 8.3977 8.6273 8.6273 9.3094 9.3094 9.3914 9.3914 k = 0.0000 0.0000 0.4751 ( 4608 PWs) bands (ev): -22.7824 -22.7824 -22.7484 -22.7484 -7.7468 -7.7468 -7.6405 -7.6405 -6.9531 -6.9531 -6.8204 -6.8204 -6.8031 -6.8031 -6.5494 -6.5494 -4.5122 -4.5122 -4.2990 -4.2990 -0.5418 -0.5418 -0.1560 -0.1560 -0.1368 -0.1368 0.1833 0.1833 0.6156 0.6156 0.6222 0.6222 8.4896 8.4896 8.6932 8.6932 9.3287 9.3287 9.4302 9.4302 k = 0.0000 0.0000 0.4927 ( 4616 PWs) bands (ev): -22.7813 -22.7813 -22.7479 -22.7479 -7.7583 -7.7583 -7.6445 -7.6445 -6.9568 -6.9568 -6.8287 -6.8287 -6.7954 -6.7954 -6.5492 -6.5492 -4.4797 -4.4797 -4.2851 -4.2851 -0.5730 -0.5730 -0.1695 -0.1695 -0.1520 -0.1520 0.1466 0.1466 0.6074 0.6074 0.6133 0.6133 8.5825 8.5825 8.7607 8.7607 9.3295 9.3295 9.4270 9.4270 k = 0.0000 0.0000 0.5103 ( 4608 PWs) bands (ev): -22.7803 -22.7803 -22.7474 -22.7474 -7.7695 -7.7695 -7.6480 -7.6480 -6.9599 -6.9599 -6.8364 -6.8364 -6.7881 -6.7881 -6.5492 -6.5492 -4.4491 -4.4491 -4.2720 -4.2720 -0.6026 -0.6026 -0.1822 -0.1822 -0.1661 -0.1661 0.1123 0.1123 0.5998 0.5998 0.6051 0.6051 8.6754 8.6754 8.8297 8.8297 9.3280 9.3280 9.4248 9.4248 k = 0.0000 0.0000 0.5279 ( 4608 PWs) bands (ev): -22.7794 -22.7794 -22.7469 -22.7469 -7.7802 -7.7802 -7.6511 -7.6511 -6.9624 -6.9624 -6.8434 -6.8434 -6.7813 -6.7813 -6.5493 -6.5493 -4.4207 -4.4207 -4.2596 -4.2596 -0.6304 -0.6304 -0.1939 -0.1939 -0.1792 -0.1792 0.0805 0.0805 0.5927 0.5927 0.5973 0.5973 8.7671 8.7671 8.8997 8.8997 9.3264 9.3264 9.4234 9.4234 k = 0.0000 0.0000 0.5455 ( 4608 PWs) bands (ev): -22.7786 -22.7786 -22.7465 -22.7465 -7.7902 -7.7902 -7.6538 -7.6538 -6.9643 -6.9643 -6.8498 -6.8498 -6.7749 -6.7749 -6.5495 -6.5495 -4.3947 -4.3947 -4.2483 -4.2483 -0.6562 -0.6562 -0.2046 -0.2046 -0.1912 -0.1912 0.0516 0.0516 0.5862 0.5862 0.5903 0.5903 8.8563 8.8563 8.9704 8.9704 9.3255 9.3255 9.4225 9.4225 k = 0.0000 0.0000 0.5631 ( 4616 PWs) bands (ev): -22.7778 -22.7778 -22.7462 -22.7462 -7.7994 -7.7994 -7.6562 -7.6562 -6.9658 -6.9658 -6.8555 -6.8555 -6.7691 -6.7691 -6.5497 -6.5497 -4.3712 -4.3712 -4.2380 -4.2380 -0.6796 -0.6796 -0.2142 -0.2142 -0.2019 -0.2019 0.0255 0.0255 0.5804 0.5804 0.5840 0.5840 8.9414 8.9414 9.0410 9.0410 9.3255 9.3255 9.4222 9.4222 k = 0.0000 0.0000 0.5807 ( 4608 PWs) bands (ev): -22.7771 -22.7771 -22.7458 -22.7458 -7.8075 -7.8075 -7.6583 -7.6583 -6.9669 -6.9669 -6.8605 -6.8605 -6.7639 -6.7639 -6.5500 -6.5500 -4.3505 -4.3505 -4.2288 -4.2288 -0.7004 -0.7004 -0.2226 -0.2226 -0.2113 -0.2113 0.0026 0.0026 0.5753 0.5753 0.5784 0.5784 9.0204 9.0204 9.1107 9.1107 9.3267 9.3267 9.4222 9.4222 k = 0.0000 0.0000 0.5983 ( 4608 PWs) bands (ev): -22.7765 -22.7765 -22.7456 -22.7456 -7.8145 -7.8145 -7.6601 -7.6601 -6.9677 -6.9677 -6.8648 -6.8648 -6.7593 -6.7593 -6.5503 -6.5503 -4.3327 -4.3327 -4.2209 -4.2209 -0.7185 -0.7185 -0.2298 -0.2298 -0.2194 -0.2194 -0.0170 -0.0170 0.5709 0.5709 0.5736 0.5736 9.0909 9.0909 9.1782 9.1782 9.3296 9.3296 9.4224 9.4224 k = 0.0000 0.0000 0.6159 ( 4612 PWs) bands (ev): -22.7761 -22.7761 -22.7453 -22.7453 -7.8204 -7.8204 -7.6615 -7.6615 -6.9682 -6.9682 -6.8684 -6.8684 -6.7555 -6.7555 -6.5506 -6.5506 -4.3179 -4.3179 -4.2144 -4.2144 -0.7335 -0.7335 -0.2358 -0.2358 -0.2260 -0.2260 -0.0333 -0.0333 0.5672 0.5672 0.5697 0.5697 9.1503 9.1503 9.2415 9.2415 9.3347 9.3347 9.4227 9.4227 k = 0.0000 0.0000 0.6335 ( 4620 PWs) bands (ev): -22.7757 -22.7757 -22.7452 -22.7452 -7.8250 -7.8250 -7.6627 -7.6627 -6.9686 -6.9686 -6.8712 -6.8712 -6.7525 -6.7525 -6.5509 -6.5509 -4.3063 -4.3063 -4.2092 -4.2092 -0.7454 -0.7454 -0.2405 -0.2405 -0.2313 -0.2313 -0.0460 -0.0460 0.5644 0.5644 0.5666 0.5666 9.1957 9.1957 9.2978 9.2978 9.3426 9.3426 9.4231 9.4231 k = 0.0000 0.0000 0.6511 ( 4612 PWs) bands (ev): -22.7754 -22.7754 -22.7450 -22.7450 -7.8284 -7.8284 -7.6635 -7.6635 -6.9688 -6.9688 -6.8732 -6.8732 -6.7503 -6.7503 -6.5511 -6.5511 -4.2979 -4.2979 -4.2054 -4.2054 -0.7540 -0.7540 -0.2438 -0.2438 -0.2350 -0.2350 -0.0552 -0.0552 0.5623 0.5623 0.5643 0.5643 9.2257 9.2257 9.3434 9.3434 9.3527 9.3527 9.4235 9.4235 k = 0.0000 0.0000 0.6687 ( 4604 PWs) bands (ev): -22.7753 -22.7753 -22.7450 -22.7450 -7.8304 -7.8304 -7.6641 -7.6641 -6.9688 -6.9688 -6.8744 -6.8744 -6.7490 -6.7490 -6.5512 -6.5512 -4.2928 -4.2928 -4.2032 -4.2032 -0.7592 -0.7592 -0.2459 -0.2459 -0.2373 -0.2373 -0.0607 -0.0607 0.5611 0.5611 0.5630 0.5630 9.2416 9.2416 9.3617 9.3617 9.3735 9.3735 9.4238 9.4238 k = 0.0000 0.0000 0.6863 ( 4624 PWs) bands (ev): -22.7752 -22.7752 -22.7449 -22.7449 -7.8311 -7.8311 -7.6642 -7.6642 -6.9689 -6.9689 -6.8748 -6.8748 -6.7485 -6.7485 -6.5513 -6.5513 -4.2911 -4.2911 -4.2024 -4.2024 -0.7609 -0.7609 -0.2465 -0.2465 -0.2380 -0.2380 -0.0626 -0.0626 0.5607 0.5607 0.5625 0.5625 9.2464 9.2464 9.3653 9.3653 9.3841 9.3841 9.4239 9.4239 k = 0.0000 0.0000 0.6863 ( 4624 PWs) bands (ev): -22.7752 -22.7752 -22.7449 -22.7449 -7.8311 -7.8311 -7.6642 -7.6642 -6.9689 -6.9689 -6.8748 -6.8748 -6.7485 -6.7485 -6.5513 -6.5513 -4.2911 -4.2911 -4.2024 -4.2024 -0.7609 -0.7609 -0.2465 -0.2465 -0.2380 -0.2380 -0.0626 -0.0626 0.5607 0.5607 0.5625 0.5625 9.2464 9.2464 9.3653 9.3653 9.3841 9.3841 9.4239 9.4239 k = 0.0000 0.0179 0.6863 ( 4606 PWs) bands (ev): -22.7752 -22.7752 -22.7450 -22.7450 -7.8310 -7.8310 -7.6643 -7.6643 -6.9690 -6.9690 -6.8749 -6.8749 -6.7483 -6.7483 -6.5515 -6.5515 -4.2914 -4.2914 -4.2029 -4.2029 -0.7601 -0.7601 -0.2454 -0.2454 -0.2368 -0.2368 -0.0631 -0.0631 0.5604 0.5604 0.5632 0.5632 9.2456 9.2456 9.3630 9.3630 9.3840 9.3840 9.4195 9.4195 k = 0.0000 0.0357 0.6863 ( 4598 PWs) bands (ev): -22.7751 -22.7751 -22.7450 -22.7450 -7.8307 -7.8307 -7.6644 -7.6644 -6.9695 -6.9695 -6.8752 -6.8752 -6.7477 -6.7477 -6.5522 -6.5522 -4.2925 -4.2925 -4.2042 -4.2042 -0.7577 -0.7577 -0.2427 -0.2427 -0.2323 -0.2323 -0.0648 -0.0648 0.5579 0.5579 0.5667 0.5667 9.2417 9.2417 9.3549 9.3549 9.3838 9.3838 9.4093 9.4093 k = 0.0000 0.0536 0.6863 ( 4602 PWs) bands (ev): -22.7750 -22.7750 -22.7451 -22.7451 -7.8301 -7.8301 -7.6645 -7.6645 -6.9702 -6.9702 -6.8757 -6.8757 -6.7466 -6.7466 -6.5533 -6.5533 -4.2943 -4.2943 -4.2065 -4.2065 -0.7537 -0.7537 -0.2397 -0.2397 -0.2235 -0.2235 -0.0675 -0.0675 0.5535 0.5535 0.5727 0.5727 9.2300 9.2300 9.3405 9.3405 9.3835 9.3835 9.3999 9.3999 k = 0.0000 0.0714 0.6863 ( 4602 PWs) bands (ev): -22.7748 -22.7748 -22.7453 -22.7453 -7.8294 -7.8294 -7.6648 -7.6648 -6.9712 -6.9712 -6.8764 -6.8764 -6.7451 -6.7451 -6.5549 -6.5549 -4.2967 -4.2967 -4.2096 -4.2096 -0.7481 -0.7481 -0.2363 -0.2363 -0.2106 -0.2106 -0.0712 -0.0712 0.5473 0.5473 0.5808 0.5808 9.2020 9.2020 9.3273 9.3273 9.3831 9.3831 9.3947 9.3947 k = 0.0000 0.0893 0.6863 ( 4604 PWs) bands (ev): -22.7746 -22.7746 -22.7455 -22.7455 -7.8285 -7.8285 -7.6652 -7.6652 -6.9724 -6.9724 -6.8773 -6.8773 -6.7433 -6.7433 -6.5568 -6.5568 -4.2997 -4.2997 -4.2136 -4.2136 -0.7407 -0.7407 -0.2323 -0.2323 -0.1939 -0.1939 -0.0756 -0.0756 0.5393 0.5393 0.5907 0.5907 9.1540 9.1540 9.3226 9.3226 9.3827 9.3827 9.3928 9.3928 k = 0.0000 0.1071 0.6863 ( 4596 PWs) bands (ev): -22.7743 -22.7743 -22.7457 -22.7457 -7.8273 -7.8273 -7.6657 -7.6657 -6.9738 -6.9738 -6.8785 -6.8785 -6.7410 -6.7410 -6.5591 -6.5591 -4.3034 -4.3034 -4.2184 -4.2184 -0.7315 -0.7315 -0.2275 -0.2275 -0.1738 -0.1738 -0.0806 -0.0806 0.5297 0.5297 0.6022 0.6022 9.0905 9.0905 9.3248 9.3248 9.3825 9.3825 9.3933 9.3933 k = 0.0000 0.1250 0.6863 ( 4600 PWs) bands (ev): -22.7740 -22.7740 -22.7460 -22.7460 -7.8259 -7.8259 -7.6664 -7.6664 -6.9754 -6.9754 -6.8799 -6.8799 -6.7384 -6.7384 -6.5618 -6.5618 -4.3075 -4.3075 -4.2240 -4.2240 -0.7206 -0.7206 -0.2220 -0.2220 -0.1507 -0.1507 -0.0861 -0.0861 0.5185 0.5185 0.6149 0.6149 9.0175 9.0175 9.3302 9.3302 9.3822 9.3822 9.3964 9.3964 k = 0.0000 0.1429 0.6863 ( 4596 PWs) bands (ev): -22.7736 -22.7736 -22.7463 -22.7463 -7.8243 -7.8243 -7.6672 -7.6672 -6.9770 -6.9770 -6.8816 -6.8816 -6.7355 -6.7355 -6.5647 -6.5647 -4.3122 -4.3122 -4.2303 -4.2303 -0.7078 -0.7078 -0.2157 -0.2157 -0.1248 -0.1248 -0.0919 -0.0919 0.5058 0.5058 0.6283 0.6283 8.9388 8.9388 9.3362 9.3362 9.3819 9.3819 9.4028 9.4028 k = 0.0000 0.1607 0.6863 ( 4588 PWs) bands (ev): -22.7732 -22.7732 -22.7467 -22.7467 -7.8225 -7.8225 -7.6683 -7.6683 -6.9786 -6.9786 -6.8835 -6.8835 -6.7322 -6.7322 -6.5678 -6.5678 -4.3172 -4.3172 -4.2373 -4.2373 -0.6932 -0.6932 -0.2085 -0.2085 -0.0996 -0.0996 -0.0948 -0.0948 0.4917 0.4917 0.6421 0.6421 8.8571 8.8571 9.3412 9.3412 9.3816 9.3816 9.4126 9.4126 k = 0.0000 0.1786 0.6863 ( 4574 PWs) bands (ev): -22.7727 -22.7727 -22.7471 -22.7471 -7.8204 -7.8204 -7.6695 -7.6695 -6.9802 -6.9802 -6.8857 -6.8857 -6.7286 -6.7286 -6.5712 -6.5712 -4.3225 -4.3225 -4.2449 -4.2449 -0.6769 -0.6769 -0.2004 -0.2004 -0.1046 -0.1046 -0.0654 -0.0654 0.4762 0.4762 0.6560 0.6560 8.7744 8.7744 9.3448 9.3448 9.3812 9.3812 9.4242 9.4242 k = 0.0000 0.1964 0.6863 ( 4570 PWs) bands (ev): -22.7722 -22.7722 -22.7475 -22.7475 -7.8180 -7.8180 -7.6710 -7.6710 -6.9817 -6.9817 -6.8882 -6.8882 -6.7248 -6.7248 -6.5747 -6.5747 -4.3281 -4.3281 -4.2530 -4.2530 -0.6589 -0.6589 -0.1916 -0.1916 -0.1108 -0.1108 -0.0328 -0.0328 0.4594 0.4594 0.6694 0.6694 8.6922 8.6922 9.3472 9.3472 9.3808 9.3808 9.4327 9.4327 k = 0.0000 0.2143 0.6863 ( 4566 PWs) bands (ev): -22.7717 -22.7717 -22.7480 -22.7480 -7.8155 -7.8155 -7.6728 -7.6728 -6.9831 -6.9831 -6.8910 -6.8910 -6.7207 -6.7207 -6.5783 -6.5783 -4.3339 -4.3339 -4.2615 -4.2615 -0.6394 -0.6394 -0.1818 -0.1818 -0.1171 -0.1171 0.0016 0.0016 0.4415 0.4415 0.6822 0.6822 8.6118 8.6118 9.3489 9.3489 9.3804 9.3804 9.4234 9.4234 k = 0.0000 0.2321 0.6863 ( 4570 PWs) bands (ev): -22.7711 -22.7711 -22.7485 -22.7485 -7.8126 -7.8126 -7.6749 -7.6749 -6.9843 -6.9843 -6.8940 -6.8940 -6.7165 -6.7165 -6.5820 -6.5820 -4.3398 -4.3398 -4.2705 -4.2705 -0.6184 -0.6184 -0.1712 -0.1712 -0.1235 -0.1235 0.0374 0.0374 0.4225 0.4225 0.6938 0.6938 8.5344 8.5344 9.3494 9.3494 9.3699 9.3699 9.3801 9.3801 k = 0.0000 0.2500 0.6863 ( 4566 PWs) bands (ev): -22.7705 -22.7705 -22.7491 -22.7491 -7.8095 -7.8095 -7.6773 -7.6773 -6.9852 -6.9852 -6.8974 -6.8974 -6.7120 -6.7120 -6.5858 -6.5858 -4.3457 -4.3457 -4.2797 -4.2797 -0.5963 -0.5963 -0.1598 -0.1598 -0.1299 -0.1299 0.0744 0.0744 0.4026 0.4026 0.7040 0.7040 8.4608 8.4608 9.2755 9.2755 9.3520 9.3520 9.3798 9.3798 k = 0.0000 0.2679 0.6863 ( 4564 PWs) bands (ev): -22.7698 -22.7698 -22.7497 -22.7497 -7.8061 -7.8061 -7.6801 -7.6801 -6.9858 -6.9858 -6.9010 -6.9010 -6.7074 -6.7074 -6.5896 -6.5896 -4.3514 -4.3514 -4.2890 -4.2890 -0.5731 -0.5731 -0.1478 -0.1478 -0.1361 -0.1361 0.1123 0.1123 0.3819 0.3819 0.7125 0.7125 8.3919 8.3919 9.1694 9.1694 9.3530 9.3530 9.3794 9.3794 k = 0.0000 0.2857 0.6863 ( 4560 PWs) bands (ev): -22.7692 -22.7692 -22.7503 -22.7503 -7.8025 -7.8025 -7.6832 -7.6832 -6.9861 -6.9861 -6.9049 -6.9049 -6.7026 -6.7026 -6.5935 -6.5935 -4.3570 -4.3570 -4.2984 -4.2984 -0.5491 -0.5491 -0.1439 -0.1439 -0.1336 -0.1336 0.1510 0.1510 0.3604 0.3604 0.7191 0.7191 8.3285 8.3285 9.0611 9.0611 9.3543 9.3543 9.3792 9.3792 k = 0.0000 0.3036 0.6863 ( 4568 PWs) bands (ev): -22.7685 -22.7685 -22.7509 -22.7509 -7.7986 -7.7986 -7.6866 -7.6866 -6.9860 -6.9860 -6.9089 -6.9089 -6.6977 -6.6977 -6.5974 -6.5974 -4.3623 -4.3623 -4.3078 -4.3078 -0.5245 -0.5245 -0.1505 -0.1505 -0.1200 -0.1200 0.1901 0.1901 0.3384 0.3384 0.7233 0.7233 8.2710 8.2710 8.9543 8.9543 9.3557 9.3557 9.3789 9.3789 k = 0.0000 0.3214 0.6863 ( 4572 PWs) bands (ev): -22.7677 -22.7677 -22.7516 -22.7516 -7.7944 -7.7944 -7.6904 -7.6904 -6.9856 -6.9856 -6.9132 -6.9132 -6.6928 -6.6928 -6.6013 -6.6013 -4.3673 -4.3673 -4.3170 -4.3170 -0.4995 -0.4995 -0.1578 -0.1578 -0.1052 -0.1052 0.2295 0.2295 0.3158 0.3158 0.7251 0.7251 8.2202 8.2202 8.8508 8.8508 9.3571 9.3571 9.3786 9.3786 k = 0.0000 0.3393 0.6863 ( 4572 PWs) bands (ev): -22.7670 -22.7670 -22.7523 -22.7523 -7.7900 -7.7900 -7.6945 -7.6945 -6.9847 -6.9847 -6.9177 -6.9177 -6.6877 -6.6877 -6.6052 -6.6052 -4.3718 -4.3718 -4.3260 -4.3260 -0.4744 -0.4744 -0.1656 -0.1656 -0.0896 -0.0896 0.2689 0.2689 0.2928 0.2928 0.7242 0.7242 8.1763 8.1763 8.7517 8.7517 9.3587 9.3587 9.3784 9.3784 k = 0.0000 0.3571 0.6863 ( 4568 PWs) bands (ev): -22.7662 -22.7662 -22.7531 -22.7531 -7.7854 -7.7854 -7.6989 -7.6989 -6.9835 -6.9835 -6.9223 -6.9223 -6.6827 -6.6827 -6.6092 -6.6092 -4.3758 -4.3758 -4.3346 -4.3346 -0.4493 -0.4493 -0.1740 -0.1740 -0.0731 -0.0731 0.2695 0.2695 0.3081 0.3081 0.7205 0.7205 8.1400 8.1400 8.6578 8.6578 9.3603 9.3603 9.3780 9.3780 k = 0.0000 0.3750 0.6863 ( 4574 PWs) bands (ev): -22.7654 -22.7654 -22.7538 -22.7538 -7.7805 -7.7805 -7.7036 -7.7036 -6.9818 -6.9818 -6.9270 -6.9270 -6.6776 -6.6776 -6.6132 -6.6132 -4.3791 -4.3791 -4.3428 -4.3428 -0.4247 -0.4247 -0.1831 -0.1831 -0.0559 -0.0559 0.2461 0.2461 0.3469 0.3469 0.7138 0.7138 8.1114 8.1114 8.5694 8.5694 9.3620 9.3620 9.3777 9.3777 k = 0.0000 0.3929 0.6863 ( 4560 PWs) bands (ev): -22.7646 -22.7646 -22.7546 -22.7546 -7.7754 -7.7754 -7.7086 -7.7086 -6.9797 -6.9797 -6.9318 -6.9318 -6.6726 -6.6726 -6.6173 -6.6173 -4.3818 -4.3818 -4.3504 -4.3504 -0.4005 -0.4005 -0.1931 -0.1931 -0.0379 -0.0379 0.2226 0.2226 0.3849 0.3849 0.7042 0.7042 8.0908 8.0908 8.4872 8.4872 9.3637 9.3637 9.3773 9.3773 k = 0.0000 0.4107 0.6863 ( 4570 PWs) bands (ev): -22.7638 -22.7638 -22.7554 -22.7554 -7.7702 -7.7702 -7.7138 -7.7138 -6.9772 -6.9772 -6.9366 -6.9366 -6.6675 -6.6675 -6.6214 -6.6214 -4.3838 -4.3838 -4.3574 -4.3574 -0.3770 -0.3770 -0.2039 -0.2039 -0.0191 -0.0191 0.1990 0.1990 0.4221 0.4221 0.6916 0.6916 8.0785 8.0785 8.4116 8.4116 9.3653 9.3653 9.3767 9.3767 k = 0.0000 0.4286 0.6863 ( 4568 PWs) bands (ev): -22.7629 -22.7629 -22.7562 -22.7562 -7.7648 -7.7648 -7.7192 -7.7192 -6.9743 -6.9743 -6.9414 -6.9414 -6.6625 -6.6625 -6.6256 -6.6256 -4.3849 -4.3849 -4.3637 -4.3637 -0.3545 -0.3545 -0.2158 -0.2158 0.0003 0.0003 0.1756 0.1756 0.4581 0.4581 0.6759 0.6759 8.0746 8.0746 8.3428 8.3428 9.3669 9.3669 9.3761 9.3761 k = 0.0000 0.4464 0.6863 ( 4564 PWs) bands (ev): -22.7621 -22.7621 -22.7570 -22.7570 -7.7592 -7.7592 -7.7247 -7.7247 -6.9711 -6.9711 -6.9461 -6.9461 -6.6576 -6.6576 -6.6299 -6.6299 -4.3853 -4.3853 -4.3693 -4.3693 -0.3329 -0.3329 -0.2288 -0.2288 0.0204 0.0204 0.1523 0.1523 0.4926 0.4926 0.6574 0.6574 8.0791 8.0791 8.2814 8.2814 9.3685 9.3685 9.3754 9.3754 k = 0.0000 0.4643 0.6863 ( 4568 PWs) bands (ev): -22.7612 -22.7612 -22.7578 -22.7578 -7.7535 -7.7535 -7.7304 -7.7304 -6.9675 -6.9675 -6.9508 -6.9508 -6.6528 -6.6528 -6.6343 -6.6343 -4.3848 -4.3848 -4.3741 -4.3741 -0.3124 -0.3124 -0.2430 -0.2430 0.0412 0.0412 0.1293 0.1293 0.5255 0.5255 0.6361 0.6361 8.0921 8.0921 8.2275 8.2275 9.3699 9.3699 9.3746 9.3746 k = 0.0000 0.4821 0.6863 ( 4580 PWs) bands (ev): -22.7604 -22.7604 -22.7587 -22.7587 -7.7478 -7.7478 -7.7362 -7.7362 -6.9637 -6.9637 -6.9553 -6.9553 -6.6480 -6.6480 -6.6388 -6.6388 -4.3835 -4.3835 -4.3781 -4.3781 -0.2932 -0.2932 -0.2585 -0.2585 0.0625 0.0625 0.1066 0.1066 0.5565 0.5565 0.6120 0.6120 8.1136 8.1136 8.1814 8.1814 9.3713 9.3713 9.3736 9.3736 k = 0.0000 0.5000 0.6863 ( 4584 PWs) bands (ev): -22.7595 -22.7595 -22.7595 -22.7595 -7.7420 -7.7420 -7.7420 -7.7420 -6.9596 -6.9596 -6.9596 -6.9596 -6.6433 -6.6433 -6.6433 -6.6433 -4.3813 -4.3813 -4.3813 -4.3813 -0.2752 -0.2752 -0.2752 -0.2752 0.0843 0.0843 0.0843 0.0843 0.5854 0.5854 0.5854 0.5854 8.1434 8.1434 8.1434 8.1434 9.3725 9.3725 9.3725 9.3725 k = 0.0000 0.5000 0.6863 ( 4584 PWs) bands (ev): -22.7595 -22.7595 -22.7595 -22.7595 -7.7420 -7.7420 -7.7420 -7.7420 -6.9596 -6.9596 -6.9596 -6.9596 -6.6433 -6.6433 -6.6433 -6.6433 -4.3813 -4.3813 -4.3813 -4.3813 -0.2752 -0.2752 -0.2752 -0.2752 0.0843 0.0843 0.0843 0.0843 0.5854 0.5854 0.5854 0.5854 8.1434 8.1434 8.1434 8.1434 9.3725 9.3725 9.3725 9.3725 k = 0.0179 0.5000 0.6863 ( 4576 PWs) bands (ev): -22.7595 -22.7595 -22.7595 -22.7595 -7.7425 -7.7425 -7.7412 -7.7412 -6.9609 -6.9609 -6.9585 -6.9585 -6.6467 -6.6467 -6.6405 -6.6405 -4.3834 -4.3834 -4.3794 -4.3794 -0.2757 -0.2757 -0.2740 -0.2740 0.0826 0.0826 0.0843 0.0843 0.5872 0.5872 0.5884 0.5884 8.1396 8.1396 8.1421 8.1421 9.3625 9.3625 9.3695 9.3695 k = 0.0357 0.5000 0.6863 ( 4584 PWs) bands (ev): -22.7595 -22.7595 -22.7595 -22.7595 -7.7427 -7.7427 -7.7401 -7.7401 -6.9624 -6.9624 -6.9576 -6.9576 -6.6505 -6.6505 -6.6382 -6.6382 -4.3858 -4.3858 -4.3779 -4.3779 -0.2756 -0.2756 -0.2723 -0.2723 0.0793 0.0793 0.0826 0.0826 0.5936 0.5936 0.5960 0.5960 8.1306 8.1306 8.1356 8.1356 9.3410 9.3410 9.3542 9.3542 k = 0.0536 0.5000 0.6863 ( 4584 PWs) bands (ev): -22.7595 -22.7595 -22.7595 -22.7595 -7.7427 -7.7427 -7.7388 -7.7388 -6.9641 -6.9641 -6.9569 -6.9569 -6.6547 -6.6547 -6.6365 -6.6365 -4.3885 -4.3885 -4.3768 -4.3768 -0.2747 -0.2747 -0.2699 -0.2699 0.0746 0.0746 0.0794 0.0794 0.6045 0.6045 0.6078 0.6078 8.1164 8.1164 8.1238 8.1238 9.3109 9.3109 9.3291 9.3291 k = 0.0714 0.5000 0.6863 ( 4580 PWs) bands (ev): -22.7595 -22.7595 -22.7595 -22.7595 -7.7423 -7.7423 -7.7372 -7.7372 -6.9658 -6.9658 -6.9565 -6.9565 -6.6593 -6.6593 -6.6353 -6.6353 -4.3914 -4.3914 -4.3761 -4.3761 -0.2731 -0.2731 -0.2669 -0.2669 0.0687 0.0687 0.0748 0.0748 0.6195 0.6195 0.6236 0.6236 8.0968 8.0968 8.1063 8.1063 9.2756 9.2756 9.2976 9.2976 k = 0.0893 0.5000 0.6863 ( 4580 PWs) bands (ev): -22.7595 -22.7595 -22.7595 -22.7595 -7.7417 -7.7417 -7.7354 -7.7354 -6.9677 -6.9677 -6.9562 -6.9562 -6.6642 -6.6642 -6.6348 -6.6348 -4.3944 -4.3944 -4.3757 -4.3757 -0.2707 -0.2707 -0.2632 -0.2632 0.0619 0.0619 0.0693 0.0693 0.6382 0.6382 0.6429 0.6429 8.0717 8.0717 8.0831 8.0831 9.2385 9.2385 9.2631 9.2631 k = 0.1071 0.5000 0.6863 ( 4584 PWs) bands (ev): -22.7595 -22.7595 -22.7595 -22.7595 -7.7409 -7.7409 -7.7334 -7.7334 -6.9696 -6.9696 -6.9561 -6.9561 -6.6694 -6.6694 -6.6349 -6.6349 -4.3976 -4.3976 -4.3758 -4.3758 -0.2676 -0.2676 -0.2590 -0.2590 0.0546 0.0546 0.0630 0.0630 0.6601 0.6601 0.6652 0.6652 8.0409 8.0409 8.0539 8.0539 9.2024 9.2024 9.2286 9.2286 k = 0.1250 0.5000 0.6863 ( 4580 PWs) bands (ev): -22.7594 -22.7594 -22.7594 -22.7594 -7.7398 -7.7398 -7.7312 -7.7312 -6.9715 -6.9715 -6.9562 -6.9562 -6.6749 -6.6749 -6.6358 -6.6358 -4.4010 -4.4010 -4.3762 -4.3762 -0.2635 -0.2635 -0.2542 -0.2542 0.0469 0.0469 0.0563 0.0563 0.6846 0.6846 0.6900 0.6900 8.0047 8.0047 8.0188 8.0188 9.1694 9.1694 9.1962 9.1962 k = 0.1429 0.5000 0.6863 ( 4588 PWs) bands (ev): -22.7594 -22.7594 -22.7594 -22.7594 -7.7384 -7.7384 -7.7289 -7.7289 -6.9734 -6.9734 -6.9564 -6.9564 -6.6806 -6.6806 -6.6372 -6.6372 -4.4044 -4.4044 -4.3771 -4.3771 -0.2586 -0.2586 -0.2487 -0.2487 0.0391 0.0391 0.0494 0.0494 0.7114 0.7114 0.7168 0.7168 7.9631 7.9631 7.9781 7.9781 9.1409 9.1409 9.1678 9.1678 k = 0.1607 0.5000 0.6863 ( 4580 PWs) bands (ev): -22.7594 -22.7594 -22.7594 -22.7594 -7.7369 -7.7369 -7.7265 -7.7265 -6.9752 -6.9752 -6.9567 -6.9567 -6.6864 -6.6864 -6.6394 -6.6394 -4.4078 -4.4078 -4.3784 -4.3784 -0.2528 -0.2528 -0.2426 -0.2426 0.0313 0.0313 0.0425 0.0425 0.7400 0.7400 0.7453 0.7453 7.9168 7.9168 7.9323 7.9323 9.1180 9.1180 9.1442 9.1442 k = 0.1786 0.5000 0.6863 ( 4580 PWs) bands (ev): -22.7594 -22.7594 -22.7594 -22.7594 -7.7352 -7.7352 -7.7241 -7.7241 -6.9768 -6.9768 -6.9570 -6.9570 -6.6924 -6.6924 -6.6422 -6.6422 -4.4112 -4.4112 -4.3800 -4.3800 -0.2462 -0.2462 -0.2360 -0.2360 0.0237 0.0237 0.0356 0.0356 0.7699 0.7699 0.7749 0.7749 7.8663 7.8663 7.8819 7.8819 9.1009 9.1009 9.1261 9.1261 k = 0.1964 0.5000 0.6863 ( 4580 PWs) bands (ev): -22.7593 -22.7593 -22.7593 -22.7593 -7.7333 -7.7333 -7.7215 -7.7215 -6.9782 -6.9782 -6.9573 -6.9573 -6.6985 -6.6985 -6.6457 -6.6457 -4.4145 -4.4145 -4.3821 -4.3821 -0.2388 -0.2388 -0.2288 -0.2288 0.0164 0.0164 0.0291 0.0291 0.8006 0.8006 0.8053 0.8053 7.8125 7.8125 7.8280 7.8280 9.0899 9.0899 9.1138 9.1138 k = 0.2143 0.5000 0.6863 ( 4572 PWs) bands (ev): -22.7593 -22.7593 -22.7593 -22.7593 -7.7313 -7.7313 -7.7190 -7.7190 -6.9794 -6.9794 -6.9575 -6.9575 -6.7047 -6.7047 -6.6498 -6.6498 -4.4178 -4.4178 -4.3844 -4.3844 -0.2305 -0.2305 -0.2212 -0.2212 0.0094 0.0094 0.0228 0.0228 0.8318 0.8318 0.8362 0.8362 7.7562 7.7562 7.7715 7.7715 9.0847 9.0847 9.1071 9.1071 k = 0.2321 0.5000 0.6863 ( 4580 PWs) bands (ev): -22.7593 -22.7593 -22.7593 -22.7593 -7.7291 -7.7291 -7.7166 -7.7166 -6.9803 -6.9803 -6.9577 -6.9577 -6.7108 -6.7108 -6.6546 -6.6546 -4.4210 -4.4210 -4.3871 -4.3871 -0.2216 -0.2216 -0.2131 -0.2131 0.0027 0.0027 0.0169 0.0169 0.8631 0.8631 0.8670 0.8670 7.6985 7.6985 7.7133 7.7133 9.0850 9.0850 9.1058 9.1058 k = 0.2500 0.5000 0.6863 ( 4576 PWs) bands (ev): -22.7592 -22.7592 -22.7592 -22.7592 -7.7269 -7.7269 -7.7142 -7.7142 -6.9809 -6.9809 -6.9577 -6.9577 -6.7169 -6.7169 -6.6599 -6.6599 -4.4240 -4.4240 -4.3901 -4.3901 -0.2121 -0.2121 -0.2046 -0.2046 -0.0035 -0.0035 0.0114 0.0114 0.8942 0.8942 0.8976 0.8976 7.6403 7.6403 7.6546 7.6546 9.0905 9.0905 9.1096 9.1096 k = 0.2679 0.5000 0.6863 ( 4568 PWs) bands (ev): -22.7592 -22.7592 -22.7592 -22.7592 -7.7247 -7.7247 -7.7119 -7.7119 -6.9811 -6.9811 -6.9577 -6.9577 -6.7228 -6.7228 -6.6657 -6.6657 -4.4268 -4.4268 -4.3933 -4.3933 -0.2020 -0.2020 -0.1959 -0.1959 -0.0093 -0.0093 0.0063 0.0063 0.9246 0.9246 0.9276 0.9276 7.5826 7.5826 7.5961 7.5961 9.1007 9.1007 9.1182 9.1182 k = 0.2857 0.5000 0.6863 ( 4568 PWs) bands (ev): -22.7592 -22.7592 -22.7592 -22.7592 -7.7224 -7.7224 -7.7098 -7.7098 -6.9810 -6.9810 -6.9575 -6.9575 -6.7286 -6.7286 -6.6719 -6.6719 -4.4293 -4.4293 -4.3966 -4.3966 -0.1917 -0.1917 -0.1870 -0.1870 -0.0147 -0.0147 0.0016 0.0016 0.9542 0.9542 0.9567 0.9567 7.5261 7.5261 7.5389 7.5389 9.1154 9.1154 9.1314 9.1314 k = 0.3036 0.5000 0.6863 ( 4572 PWs) bands (ev): -22.7591 -22.7591 -22.7591 -22.7591 -7.7201 -7.7201 -7.7078 -7.7078 -6.9806 -6.9806 -6.9571 -6.9571 -6.7341 -6.7341 -6.6786 -6.6786 -4.4317 -4.4317 -4.4002 -4.4002 -0.1811 -0.1811 -0.1781 -0.1781 -0.0197 -0.0197 -0.0028 -0.0028 0.9825 0.9825 0.9846 0.9846 7.4715 7.4715 7.4836 7.4836 9.1342 9.1342 9.1487 9.1487 k = 0.3214 0.5000 0.6863 ( 4568 PWs) bands (ev): -22.7591 -22.7591 -22.7591 -22.7591 -7.7179 -7.7179 -7.7060 -7.7060 -6.9797 -6.9797 -6.9567 -6.9567 -6.7392 -6.7392 -6.6856 -6.6856 -4.4337 -4.4337 -4.4038 -4.4038 -0.1706 -0.1706 -0.1693 -0.1693 -0.0242 -0.0242 -0.0067 -0.0067 1.0093 1.0093 1.0110 1.0110 7.4198 7.4198 7.4309 7.4309 9.1567 9.1567 9.1698 9.1698 k = 0.3393 0.5000 0.6863 ( 4556 PWs) bands (ev): -22.7591 -22.7591 -22.7591 -22.7591 -7.7157 -7.7157 -7.7044 -7.7044 -6.9785 -6.9785 -6.9562 -6.9562 -6.7439 -6.7439 -6.6928 -6.6928 -4.4354 -4.4354 -4.4074 -4.4074 -0.1608 -0.1608 -0.1602 -0.1602 -0.0282 -0.0282 -0.0103 -0.0103 1.0344 1.0344 1.0358 1.0358 7.3713 7.3713 7.3815 7.3815 9.1828 9.1828 9.1947 9.1947 k = 0.3571 0.5000 0.6863 ( 4540 PWs) bands (ev): -22.7590 -22.7590 -22.7590 -22.7590 -7.7135 -7.7135 -7.7031 -7.7031 -6.9770 -6.9770 -6.9557 -6.9557 -6.7481 -6.7481 -6.7001 -6.7001 -4.4368 -4.4368 -4.4110 -4.4110 -0.1525 -0.1525 -0.1503 -0.1503 -0.0316 -0.0316 -0.0137 -0.0137 1.0576 1.0576 1.0586 1.0586 7.3266 7.3266 7.3359 7.3359 9.2122 9.2122 9.2230 9.2230 k = 0.3750 0.5000 0.6863 ( 4556 PWs) bands (ev): -22.7590 -22.7590 -22.7590 -22.7590 -7.7115 -7.7115 -7.7020 -7.7020 -6.9752 -6.9752 -6.9553 -6.9553 -6.7515 -6.7515 -6.7075 -6.7075 -4.4379 -4.4379 -4.4147 -4.4147 -0.1448 -0.1448 -0.1410 -0.1410 -0.0346 -0.0346 -0.0168 -0.0168 1.0784 1.0784 1.0792 1.0792 7.2863 7.2863 7.2946 7.2946 9.2446 9.2446 9.2544 9.2544 k = 0.3929 0.5000 0.6863 ( 4552 PWs) bands (ev): -22.7590 -22.7590 -22.7590 -22.7590 -7.7096 -7.7096 -7.7012 -7.7012 -6.9732 -6.9732 -6.9550 -6.9550 -6.7542 -6.7542 -6.7148 -6.7148 -4.4386 -4.4386 -4.4181 -4.4181 -0.1375 -0.1375 -0.1326 -0.1326 -0.0370 -0.0370 -0.0198 -0.0198 1.0969 1.0969 1.0975 1.0975 7.2507 7.2507 7.2579 7.2579 9.2800 9.2800 9.2889 9.2889 k = 0.4107 0.5000 0.6863 ( 4552 PWs) bands (ev): -22.7590 -22.7590 -22.7590 -22.7590 -7.7078 -7.7078 -7.7006 -7.7006 -6.9709 -6.9709 -6.9550 -6.9550 -6.7560 -6.7560 -6.7219 -6.7219 -4.4389 -4.4389 -4.4215 -4.4215 -0.1310 -0.1310 -0.1254 -0.1254 -0.0386 -0.0386 -0.0226 -0.0226 1.1129 1.1129 1.1132 1.1132 7.2201 7.2201 7.2262 7.2262 9.3179 9.3179 9.3261 9.3261 k = 0.4286 0.5000 0.6863 ( 4556 PWs) bands (ev): -22.7590 -22.7590 -22.7590 -22.7590 -7.7062 -7.7062 -7.7003 -7.7003 -6.9686 -6.9686 -6.9552 -6.9552 -6.7569 -6.7569 -6.7286 -6.7286 -4.4387 -4.4387 -4.4246 -4.4246 -0.1253 -0.1253 -0.1195 -0.1195 -0.0395 -0.0395 -0.0253 -0.0253 1.1261 1.1261 1.1263 1.1263 7.1948 7.1948 7.1998 7.1998 9.3582 9.3582 9.3658 9.3658 k = 0.4464 0.5000 0.6863 ( 4552 PWs) bands (ev): -22.7589 -22.7589 -22.7589 -22.7589 -7.7047 -7.7047 -7.7002 -7.7002 -6.9662 -6.9662 -6.9558 -6.9558 -6.7567 -6.7567 -6.7350 -6.7350 -4.4382 -4.4382 -4.4275 -4.4275 -0.1203 -0.1203 -0.1151 -0.1151 -0.0396 -0.0396 -0.0280 -0.0280 1.1365 1.1365 1.1366 1.1366 7.1751 7.1751 7.1788 7.1788 9.4003 9.4003 9.4072 9.4072 k = 0.4643 0.5000 0.6863 ( 4556 PWs) bands (ev): -22.7589 -22.7589 -22.7589 -22.7589 -7.7034 -7.7034 -7.7004 -7.7004 -6.9639 -6.9639 -6.9567 -6.9567 -6.7554 -6.7554 -6.7407 -6.7407 -4.4374 -4.4374 -4.4301 -4.4301 -0.1164 -0.1164 -0.1124 -0.1124 -0.0388 -0.0388 -0.0306 -0.0306 1.1440 1.1440 1.1441 1.1441 7.1610 7.1610 7.1636 7.1636 9.4428 9.4428 9.4491 9.4491 k = 0.4821 0.5000 0.6863 ( 4560 PWs) bands (ev): -22.7589 -22.7589 -22.7589 -22.7589 -7.7024 -7.7024 -7.7008 -7.7008 -6.9617 -6.9617 -6.9581 -6.9581 -6.7532 -6.7532 -6.7457 -6.7457 -4.4361 -4.4361 -4.4325 -4.4325 -0.1134 -0.1134 -0.1113 -0.1113 -0.0374 -0.0374 -0.0331 -0.0331 1.1485 1.1485 1.1485 1.1485 7.1528 7.1528 7.1541 7.1541 9.4819 9.4819 9.4867 9.4867 k = 0.5000 0.5000 0.6863 ( 4568 PWs) bands (ev): -22.7589 -22.7589 -22.7589 -22.7589 -7.7015 -7.7015 -7.7015 -7.7015 -6.9597 -6.9597 -6.9597 -6.9597 -6.7499 -6.7499 -6.7499 -6.7499 -4.4345 -4.4345 -4.4345 -4.4345 -0.1117 -0.1117 -0.1117 -0.1117 -0.0355 -0.0355 -0.0355 -0.0355 1.1500 1.1500 1.1500 1.1500 7.1505 7.1505 7.1505 7.1505 9.5033 9.5033 9.5033 9.5033 k = 0.5000 0.5000 0.6863 ( 4568 PWs) bands (ev): -22.7589 -22.7589 -22.7589 -22.7589 -7.7015 -7.7015 -7.7015 -7.7015 -6.9597 -6.9597 -6.9597 -6.9597 -6.7499 -6.7499 -6.7499 -6.7499 -4.4345 -4.4345 -4.4345 -4.4345 -0.1117 -0.1117 -0.1117 -0.1117 -0.0355 -0.0355 -0.0355 -0.0355 1.1500 1.1500 1.1500 1.1500 7.1505 7.1505 7.1505 7.1505 9.5033 9.5033 9.5033 9.5033 k = 0.4875 0.4875 0.6863 ( 4560 PWs) bands (ev): -22.7590 -22.7590 -22.7589 -22.7589 -7.7024 -7.7024 -7.7008 -7.7008 -6.9617 -6.9617 -6.9581 -6.9581 -6.7532 -6.7532 -6.7458 -6.7458 -4.4361 -4.4361 -4.4325 -4.4325 -0.1135 -0.1135 -0.1112 -0.1112 -0.0374 -0.0374 -0.0332 -0.0332 1.1476 1.1476 1.1495 1.1495 7.1527 7.1527 7.1541 7.1541 9.4695 9.4695 9.5038 9.5038 k = 0.4750 0.4750 0.6863 ( 4556 PWs) bands (ev): -22.7590 -22.7590 -22.7588 -22.7588 -7.7035 -7.7035 -7.7003 -7.7003 -6.9640 -6.9640 -6.9566 -6.9566 -6.7554 -6.7554 -6.7408 -6.7408 -4.4374 -4.4374 -4.4302 -4.4302 -0.1173 -0.1173 -0.1115 -0.1115 -0.0389 -0.0389 -0.0306 -0.0306 1.1405 1.1405 1.1478 1.1478 7.1604 7.1604 7.1637 7.1637 9.4103 9.4103 9.5046 9.5046 k = 0.4625 0.4625 0.6863 ( 4556 PWs) bands (ev): -22.7592 -22.7592 -22.7587 -22.7587 -7.7050 -7.7050 -7.6999 -7.6999 -6.9667 -6.9667 -6.9552 -6.9552 -6.7566 -6.7566 -6.7353 -6.7353 -4.4383 -4.4383 -4.4275 -4.4275 -0.1233 -0.1233 -0.1123 -0.1123 -0.0398 -0.0398 -0.0276 -0.0276 1.1286 1.1286 1.1450 1.1450 7.1735 7.1735 7.1795 7.1795 9.3488 9.3488 9.5060 9.5060 k = 0.4500 0.4500 0.6863 ( 4550 PWs) bands (ev): -22.7593 -22.7593 -22.7586 -22.7586 -7.7068 -7.7068 -7.6995 -7.6995 -6.9698 -6.9698 -6.9538 -6.9538 -6.7567 -6.7567 -6.7292 -6.7292 -4.4389 -4.4389 -4.4244 -4.4244 -0.1318 -0.1318 -0.1135 -0.1135 -0.0405 -0.0405 -0.0238 -0.0238 1.1121 1.1121 1.1412 1.1412 7.1918 7.1918 7.2015 7.2015 9.2891 9.2891 9.5079 9.5080 k = 0.4375 0.4375 0.6863 ( 4558 PWs) bands (ev): -22.7596 -22.7596 -22.7584 -22.7584 -7.7091 -7.7091 -7.6992 -7.6992 -6.9732 -6.9732 -6.9523 -6.9523 -6.7559 -6.7559 -6.7228 -6.7228 -4.4391 -4.4391 -4.4210 -4.4210 -0.1428 -0.1428 -0.1151 -0.1151 -0.0413 -0.0413 -0.0187 -0.0187 1.0912 1.0912 1.1361 1.1361 7.2152 7.2152 7.2295 7.2295 9.2325 9.2325 9.5104 9.5104 k = 0.4250 0.4250 0.6863 ( 4550 PWs) bands (ev): -22.7598 -22.7598 -22.7582 -22.7582 -7.7117 -7.7117 -7.6988 -7.6988 -6.9768 -6.9768 -6.9508 -6.9508 -6.7540 -6.7540 -6.7162 -6.7162 -4.4389 -4.4389 -4.4172 -4.4172 -0.1561 -0.1561 -0.1169 -0.1169 -0.0428 -0.0428 -0.0119 -0.0119 1.0660 1.0660 1.1299 1.1299 7.2436 7.2436 7.2635 7.2635 9.1793 9.1793 9.5135 9.5135 k = 0.4125 0.4125 0.6863 ( 4550 PWs) bands (ev): -22.7601 -22.7601 -22.7579 -22.7579 -7.7147 -7.7147 -7.6984 -7.6984 -6.9805 -6.9805 -6.9491 -6.9491 -6.7512 -6.7512 -6.7096 -6.7096 -4.4384 -4.4384 -4.4130 -4.4130 -0.1715 -0.1715 -0.1190 -0.1190 -0.0449 -0.0449 -0.0034 -0.0034 1.0368 1.0368 1.1225 1.1225 7.2771 7.2771 7.3033 7.3033 9.1300 9.1300 9.5170 9.5170 k = 0.4000 0.4000 0.6863 ( 4554 PWs) bands (ev): -22.7605 -22.7605 -22.7576 -22.7576 -7.7182 -7.7182 -7.6979 -7.6979 -6.9842 -6.9842 -6.9472 -6.9472 -6.7476 -6.7476 -6.7030 -6.7030 -4.4375 -4.4375 -4.4084 -4.4084 -0.1889 -0.1889 -0.1213 -0.1213 -0.0480 -0.0480 0.0069 0.0069 1.0037 1.0037 1.1139 1.1139 7.3153 7.3153 7.3488 7.3488 9.0847 9.0847 9.5211 9.5211 k = 0.3875 0.3875 0.6863 ( 4558 PWs) bands (ev): -22.7609 -22.7609 -22.7573 -22.7573 -7.7220 -7.7220 -7.6974 -7.6974 -6.9877 -6.9877 -6.9452 -6.9452 -6.7434 -6.7434 -6.6967 -6.6967 -4.4361 -4.4361 -4.4035 -4.4035 -0.2080 -0.2080 -0.1237 -0.1237 -0.0518 -0.0518 0.0187 0.0187 0.9671 0.9671 1.1042 1.1042 7.3583 7.3583 7.3998 7.3998 9.0436 9.0436 9.5257 9.5257 k = 0.3750 0.3750 0.6863 ( 4566 PWs) bands (ev): -22.7613 -22.7613 -22.7569 -22.7569 -7.7262 -7.7262 -7.6967 -7.6967 -6.9910 -6.9910 -6.9429 -6.9429 -6.7385 -6.7385 -6.6906 -6.6906 -4.4343 -4.4343 -4.3981 -4.3981 -0.2286 -0.2286 -0.1263 -0.1263 -0.0563 -0.0563 0.0322 0.0322 0.9273 0.9273 1.0932 1.0932 7.4058 7.4058 7.4560 7.4560 9.0067 9.0067 9.5307 9.5307 k = 0.3625 0.3625 0.6863 ( 4566 PWs) bands (ev): -22.7618 -22.7618 -22.7565 -22.7565 -7.7307 -7.7307 -7.6959 -7.6959 -6.9941 -6.9941 -6.9405 -6.9405 -6.7333 -6.7333 -6.6849 -6.6849 -4.4321 -4.4321 -4.3924 -4.3924 -0.2505 -0.2505 -0.1288 -0.1288 -0.0614 -0.0614 0.0471 0.0471 0.8846 0.8846 1.0810 1.0810 7.4577 7.4577 7.5173 7.5173 8.9743 8.9743 9.5363 9.5363 k = 0.3500 0.3500 0.6863 ( 4566 PWs) bands (ev): -22.7623 -22.7623 -22.7561 -22.7561 -7.7355 -7.7355 -7.6950 -7.6950 -6.9967 -6.9967 -6.9380 -6.9380 -6.7278 -6.7278 -6.6794 -6.6794 -4.4293 -4.4293 -4.3863 -4.3863 -0.2735 -0.2735 -0.1314 -0.1314 -0.0671 -0.0671 0.0633 0.0633 0.8393 0.8393 1.0677 1.0677 7.5138 7.5138 7.5834 7.5834 8.9463 8.9463 9.5424 9.5424 k = 0.3375 0.3375 0.6863 ( 4572 PWs) bands (ev): -22.7628 -22.7628 -22.7556 -22.7556 -7.7406 -7.7406 -7.6939 -7.6939 -6.9989 -6.9989 -6.9353 -6.9353 -6.7222 -6.7222 -6.6743 -6.6743 -4.4261 -4.4261 -4.3798 -4.3798 -0.2975 -0.2975 -0.1339 -0.1339 -0.0732 -0.0732 0.0807 0.0807 0.7917 0.7917 1.0531 1.0531 7.5740 7.5740 7.6540 7.6540 8.9228 8.9228 9.5489 9.5489 k = 0.3250 0.3250 0.6863 ( 4568 PWs) bands (ev): -22.7634 -22.7634 -22.7551 -22.7551 -7.7459 -7.7459 -7.6928 -7.6928 -7.0007 -7.0007 -6.9324 -6.9324 -6.7169 -6.7169 -6.6693 -6.6693 -4.4224 -4.4224 -4.3730 -4.3730 -0.3222 -0.3222 -0.1363 -0.1363 -0.0798 -0.0798 0.0993 0.0993 0.7423 0.7423 1.0374 1.0374 7.6379 7.6379 7.7288 7.7288 8.9038 8.9038 9.5559 9.5559 k = 0.3125 0.3125 0.6863 ( 4572 PWs) bands (ev): -22.7640 -22.7640 -22.7546 -22.7546 -7.7513 -7.7513 -7.6915 -7.6915 -7.0020 -7.0020 -6.9294 -6.9294 -6.7119 -6.7119 -6.6643 -6.6643 -4.4183 -4.4183 -4.3658 -4.3658 -0.3475 -0.3475 -0.1385 -0.1385 -0.0866 -0.0866 0.1190 0.1190 0.6912 0.6912 1.0205 1.0205 7.7053 7.7053 7.8076 7.8076 8.8893 8.8893 9.5634 9.5634 k = 0.3000 0.3000 0.6863 ( 4576 PWs) bands (ev): -22.7646 -22.7646 -22.7541 -22.7541 -7.7568 -7.7568 -7.6901 -7.6901 -7.0028 -7.0028 -6.9263 -6.9263 -6.7076 -6.7076 -6.6593 -6.6593 -4.4136 -4.4136 -4.3583 -4.3583 -0.3731 -0.3731 -0.1406 -0.1406 -0.0936 -0.0936 0.1396 0.1396 0.6389 0.6389 1.0025 1.0025 7.7761 7.7761 7.8900 7.8900 8.8793 8.8793 9.5713 9.5713 k = 0.2875 0.2875 0.6863 ( 4572 PWs) bands (ev): -22.7652 -22.7652 -22.7536 -22.7536 -7.7624 -7.7624 -7.6886 -7.6886 -7.0032 -7.0032 -6.9231 -6.9231 -6.7042 -6.7042 -6.6539 -6.6539 -4.4085 -4.4085 -4.3506 -4.3506 -0.3989 -0.3989 -0.1426 -0.1426 -0.1006 -0.1006 0.1612 0.1612 0.5856 0.5856 0.9834 0.9834 7.8498 7.8498 7.9756 7.9756 8.8738 8.8738 9.5797 9.5797 k = 0.2750 0.2750 0.6863 ( 4574 PWs) bands (ev): -22.7658 -22.7658 -22.7530 -22.7530 -7.7680 -7.7680 -7.6870 -7.6870 -7.0032 -7.0032 -6.9199 -6.9199 -6.7019 -6.7019 -6.6482 -6.6482 -4.4030 -4.4030 -4.3426 -4.3426 -0.4248 -0.4248 -0.1446 -0.1446 -0.1075 -0.1075 0.1834 0.1834 0.5318 0.5318 0.9634 0.9634 7.9263 7.9263 8.0641 8.0641 8.8726 8.8726 9.5886 9.5886 k = 0.2625 0.2625 0.6863 ( 4574 PWs) bands (ev): -22.7664 -22.7664 -22.7525 -22.7525 -7.7735 -7.7735 -7.6853 -7.6853 -7.0027 -7.0027 -6.9166 -6.9166 -6.7006 -6.7006 -6.6421 -6.6421 -4.3971 -4.3971 -4.3344 -4.3344 -0.4504 -0.4504 -0.1468 -0.1468 -0.1138 -0.1138 0.2062 0.2062 0.4777 0.4777 0.9425 0.9425 8.0052 8.0052 8.1549 8.1549 8.8756 8.8756 9.5980 9.5980 k = 0.2500 0.2500 0.6863 ( 4574 PWs) bands (ev): -22.7671 -22.7671 -22.7519 -22.7519 -7.7789 -7.7789 -7.6836 -7.6836 -7.0019 -7.0019 -6.9133 -6.9133 -6.7004 -6.7004 -6.6356 -6.6356 -4.3909 -4.3909 -4.3259 -4.3259 -0.4758 -0.4758 -0.1495 -0.1495 -0.1192 -0.1192 0.2295 0.2295 0.4237 0.4237 0.9207 0.9207 8.0862 8.0862 8.2477 8.2477 8.8828 8.8828 9.6078 9.6078 k = 0.2375 0.2375 0.6863 ( 4578 PWs) bands (ev): -22.7677 -22.7677 -22.7514 -22.7514 -7.7842 -7.7842 -7.6819 -7.6819 -7.0007 -7.0007 -6.9100 -6.9100 -6.7012 -6.7012 -6.6289 -6.6289 -4.3844 -4.3844 -4.3174 -4.3174 -0.5007 -0.5007 -0.1532 -0.1532 -0.1230 -0.1230 0.2531 0.2531 0.3701 0.3701 0.8983 0.8983 8.1688 8.1688 8.3419 8.3419 8.8940 8.8940 9.6179 9.6179 k = 0.2250 0.2250 0.6863 ( 4590 PWs) bands (ev): -22.7683 -22.7683 -22.7509 -22.7509 -7.7892 -7.7892 -7.6802 -7.6802 -6.9993 -6.9993 -6.9068 -6.9068 -6.7027 -6.7027 -6.6220 -6.6220 -4.3776 -4.3776 -4.3088 -4.3088 -0.5250 -0.5250 -0.1581 -0.1581 -0.1252 -0.1252 0.2765 0.2765 0.3175 0.3175 0.8752 0.8752 8.2528 8.2528 8.4367 8.4367 8.9090 8.9090 9.6283 9.6283 k = 0.2125 0.2125 0.6863 ( 4582 PWs) bands (ev): -22.7690 -22.7690 -22.7503 -22.7503 -7.7941 -7.7941 -7.6785 -7.6785 -6.9975 -6.9975 -6.9036 -6.9036 -6.7050 -6.7050 -6.6152 -6.6152 -4.3707 -4.3707 -4.3001 -4.3001 -0.5486 -0.5486 -0.1640 -0.1640 -0.1256 -0.1256 0.2639 0.2639 0.3020 0.3020 0.8517 0.8517 8.3376 8.3376 8.5315 8.5315 8.9276 8.9276 9.6385 9.6385 k = 0.2000 0.2000 0.6863 ( 4586 PWs) bands (ev): -22.7696 -22.7696 -22.7498 -22.7498 -7.7986 -7.7986 -7.6768 -7.6768 -6.9956 -6.9956 -6.9005 -6.9005 -6.7077 -6.7077 -6.6085 -6.6085 -4.3637 -4.3637 -4.2914 -4.2914 -0.5713 -0.5713 -0.1706 -0.1706 -0.1246 -0.1246 0.2136 0.2136 0.3254 0.3254 0.8278 0.8278 8.4228 8.4228 8.6253 8.6253 8.9496 8.9496 9.6479 9.6479 k = 0.1875 0.1875 0.6863 ( 4586 PWs) bands (ev): -22.7702 -22.7702 -22.7493 -22.7493 -7.8029 -7.8029 -7.6752 -7.6752 -6.9935 -6.9935 -6.8975 -6.8975 -6.7109 -6.7109 -6.6020 -6.6020 -4.3566 -4.3566 -4.2827 -4.2827 -0.5931 -0.5931 -0.1776 -0.1776 -0.1225 -0.1225 0.1644 0.1644 0.3489 0.3489 0.8038 0.8038 8.5080 8.5080 8.7171 8.7171 8.9748 8.9748 9.6554 9.6554 k = 0.1750 0.1750 0.6863 ( 4592 PWs) bands (ev): -22.7708 -22.7708 -22.7488 -22.7488 -7.8069 -7.8069 -7.6736 -7.6736 -6.9913 -6.9913 -6.8946 -6.8946 -6.7144 -6.7144 -6.5957 -6.5957 -4.3496 -4.3496 -4.2742 -4.2742 -0.6138 -0.6138 -0.1846 -0.1846 -0.1196 -0.1196 0.1169 0.1169 0.3721 0.3721 0.7798 0.7798 8.5925 8.5925 8.8058 8.8058 9.0028 9.0028 9.6589 9.6589 k = 0.1625 0.1625 0.6863 ( 4592 PWs) bands (ev): -22.7713 -22.7713 -22.7483 -22.7483 -7.8106 -7.8106 -7.6722 -7.6722 -6.9890 -6.9890 -6.8919 -6.8919 -6.7180 -6.7180 -6.5897 -6.5897 -4.3427 -4.3427 -4.2659 -4.2659 -0.6333 -0.6333 -0.1915 -0.1915 -0.1159 -0.1159 0.0714 0.0714 0.3947 0.3947 0.7560 0.7560 8.6758 8.6758 8.8899 8.8899 9.0334 9.0334 9.6556 9.6556 k = 0.1500 0.1500 0.6863 ( 4584 PWs) bands (ev): -22.7719 -22.7719 -22.7478 -22.7478 -7.8139 -7.8139 -7.6709 -7.6709 -6.9866 -6.9866 -6.8893 -6.8893 -6.7217 -6.7217 -6.5841 -6.5841 -4.3360 -4.3360 -4.2578 -4.2578 -0.6517 -0.6517 -0.1982 -0.1982 -0.1116 -0.1116 0.0282 0.0282 0.4165 0.4165 0.7325 0.7325 8.7572 8.7572 8.9680 8.9680 9.0664 9.0664 9.6428 9.6428 k = 0.1375 0.1375 0.6863 ( 4580 PWs) bands (ev): -22.7724 -22.7724 -22.7474 -22.7474 -7.8169 -7.8169 -7.6697 -7.6697 -6.9843 -6.9843 -6.8870 -6.8870 -6.7254 -6.7254 -6.5789 -6.5789 -4.3295 -4.3295 -4.2500 -4.2500 -0.6687 -0.6687 -0.2047 -0.2047 -0.1068 -0.1068 -0.0125 -0.0125 0.4374 0.4374 0.7096 0.7096 8.8360 8.8360 9.0386 9.0386 9.1017 9.1017 9.6195 9.6195 k = 0.1250 0.1250 0.6863 ( 4584 PWs) bands (ev): -22.7728 -22.7728 -22.7470 -22.7470 -7.8196 -7.8196 -7.6686 -7.6686 -6.9820 -6.9820 -6.8848 -6.8848 -6.7290 -6.7290 -6.5741 -6.5741 -4.3234 -4.3234 -4.2425 -4.2425 -0.6845 -0.6845 -0.2108 -0.2108 -0.1017 -0.1017 -0.0504 -0.0504 0.4572 0.4572 0.6875 0.6875 8.9112 8.9112 9.1002 9.1002 9.1396 9.1396 9.5880 9.5880 k = 0.1125 0.1125 0.6863 ( 4584 PWs) bands (ev): -22.7733 -22.7733 -22.7466 -22.7466 -7.8220 -7.8220 -7.6676 -7.6676 -6.9798 -6.9798 -6.8829 -6.8829 -6.7324 -6.7324 -6.5698 -6.5698 -4.3176 -4.3176 -4.2355 -4.2355 -0.6988 -0.6988 -0.2165 -0.2165 -0.0963 -0.0963 -0.0854 -0.0854 0.4757 0.4757 0.6664 0.6664 8.9818 8.9818 9.1515 9.1515 9.1803 9.1803 9.5518 9.5518 k = 0.1000 0.1000 0.6863 ( 4584 PWs) bands (ev): -22.7736 -22.7736 -22.7463 -22.7463 -7.8240 -7.8240 -7.6668 -7.6668 -6.9777 -6.9777 -6.8812 -6.8812 -6.7356 -6.7356 -6.5659 -6.5659 -4.3123 -4.3123 -4.2290 -4.2290 -0.7117 -0.7117 -0.2217 -0.2217 -0.1173 -0.1173 -0.0908 -0.0908 0.4928 0.4928 0.6466 0.6466 9.0466 9.0466 9.1944 9.1944 9.2218 9.2218 9.5148 9.5148 k = 0.0875 0.0875 0.6863 ( 4592 PWs) bands (ev): -22.7740 -22.7740 -22.7460 -22.7460 -7.8258 -7.8258 -7.6662 -7.6662 -6.9758 -6.9758 -6.8796 -6.8796 -6.7385 -6.7385 -6.5625 -6.5625 -4.3075 -4.3075 -4.2231 -4.2231 -0.7232 -0.7232 -0.2265 -0.2265 -0.1458 -0.1458 -0.0853 -0.0853 0.5083 0.5083 0.6282 0.6282 9.1040 9.1040 9.2328 9.2328 9.2605 9.2605 9.4797 9.4797 k = 0.0750 0.0750 0.6863 ( 4588 PWs) bands (ev): -22.7743 -22.7743 -22.7457 -22.7457 -7.8272 -7.8272 -7.6656 -7.6656 -6.9740 -6.9740 -6.8783 -6.8783 -6.7411 -6.7411 -6.5595 -6.5595 -4.3033 -4.3033 -4.2178 -4.2178 -0.7331 -0.7331 -0.2307 -0.2307 -0.1708 -0.1708 -0.0801 -0.0801 0.5220 0.5220 0.6116 0.6116 9.1523 9.1523 9.2677 9.2677 9.2954 9.2954 9.4486 9.4486 k = 0.0625 0.0625 0.6863 ( 4594 PWs) bands (ev): -22.7746 -22.7746 -22.7455 -22.7455 -7.8285 -7.8285 -7.6651 -7.6651 -6.9725 -6.9725 -6.8772 -6.8772 -6.7433 -6.7433 -6.5570 -6.5570 -4.2997 -4.2997 -4.2132 -4.2132 -0.7416 -0.7416 -0.2344 -0.2344 -0.1922 -0.1922 -0.0752 -0.0752 0.5338 0.5338 0.5970 0.5970 9.1902 9.1902 9.2983 9.2983 9.3278 9.3278 9.4230 9.4230 k = 0.0500 0.0500 0.6863 ( 4598 PWs) bands (ev): -22.7748 -22.7748 -22.7453 -22.7453 -7.8294 -7.8294 -7.6648 -7.6648 -6.9712 -6.9712 -6.8764 -6.8764 -6.7452 -6.7452 -6.5549 -6.5549 -4.2966 -4.2966 -4.2094 -4.2094 -0.7486 -0.7486 -0.2376 -0.2376 -0.2097 -0.2097 -0.0709 -0.0709 0.5437 0.5437 0.5846 0.5846 9.2171 9.2171 9.3232 9.3232 9.3581 9.3581 9.4041 9.4041 k = 0.0375 0.0375 0.6863 ( 4602 PWs) bands (ev): -22.7750 -22.7750 -22.7451 -22.7451 -7.8302 -7.8302 -7.6645 -7.6645 -6.9702 -6.9702 -6.8757 -6.8757 -6.7466 -6.7466 -6.5533 -6.5533 -4.2942 -4.2942 -4.2064 -4.2064 -0.7540 -0.7540 -0.2404 -0.2404 -0.2232 -0.2232 -0.0674 -0.0674 0.5514 0.5514 0.5747 0.5747 9.2336 9.2336 9.3423 9.3423 9.3846 9.3846 9.3924 9.3924 k = 0.0250 0.0250 0.6863 ( 4600 PWs) bands (ev): -22.7751 -22.7751 -22.7450 -22.7450 -7.8307 -7.8307 -7.6644 -7.6644 -6.9695 -6.9695 -6.8752 -6.8752 -6.7477 -6.7477 -6.5522 -6.5522 -4.2925 -4.2925 -4.2042 -4.2042 -0.7578 -0.7578 -0.2430 -0.2430 -0.2322 -0.2322 -0.0648 -0.0648 0.5570 0.5570 0.5676 0.5676 9.2421 9.2421 9.3556 9.3556 9.3859 9.3859 9.4061 9.4061 k = 0.0125 0.0125 0.6863 ( 4612 PWs) bands (ev): -22.7752 -22.7752 -22.7450 -22.7450 -7.8310 -7.8310 -7.6643 -7.6643 -6.9690 -6.9690 -6.8749 -6.8749 -6.7483 -6.7483 -6.5515 -6.5515 -4.2914 -4.2914 -4.2029 -4.2029 -0.7601 -0.7601 -0.2454 -0.2454 -0.2368 -0.2368 -0.0631 -0.0631 0.5602 0.5602 0.5634 0.5634 9.2456 9.2456 9.3631 9.3631 9.3842 9.3842 9.4194 9.4194 k = 0.0000 0.0000 0.6863 ( 4624 PWs) bands (ev): -22.7752 -22.7752 -22.7449 -22.7449 -7.8311 -7.8311 -7.6642 -7.6642 -6.9689 -6.9689 -6.8748 -6.8748 -6.7485 -6.7485 -6.5513 -6.5513 -4.2911 -4.2911 -4.2024 -4.2024 -0.7609 -0.7609 -0.2465 -0.2465 -0.2380 -0.2380 -0.0626 -0.0626 0.5607 0.5607 0.5625 0.5625 9.2464 9.2464 9.3653 9.3653 9.3841 9.3841 9.4239 9.4239 k = 0.0000 0.5000-0.0000 ( 4598 PWs) bands (ev): -22.7840 -22.7840 -22.7840 -22.7840 -7.6350 -7.6350 -7.6350 -7.6350 -6.9233 -6.9233 -6.9233 -6.9233 -6.6046 -6.6046 -6.6046 -6.6046 -4.5081 -4.5081 -4.5081 -4.5081 -0.1412 -0.1412 -0.1412 -0.1412 0.4345 0.4345 0.4345 0.4345 0.7798 0.7798 0.7798 0.7798 8.2669 8.2669 8.2669 8.2669 8.9535 8.9535 8.9535 8.9535 k = 0.0000 0.5000 0.0176 ( 4594 PWs) bands (ev): -22.7839 -22.7839 -22.7839 -22.7839 -7.6350 -7.6350 -7.6350 -7.6350 -6.9232 -6.9232 -6.9232 -6.9232 -6.6051 -6.6051 -6.6051 -6.6051 -4.5078 -4.5078 -4.5078 -4.5078 -0.1404 -0.1404 -0.1404 -0.1404 0.4340 0.4340 0.4340 0.4340 0.7783 0.7783 0.7783 0.7783 8.2686 8.2686 8.2686 8.2686 8.9559 8.9559 8.9559 8.9559 k = 0.0000 0.5000 0.0352 ( 4610 PWs) bands (ev): -22.7838 -22.7838 -22.7838 -22.7838 -7.6351 -7.6351 -7.6351 -7.6351 -6.9229 -6.9229 -6.9229 -6.9229 -6.6067 -6.6067 -6.6067 -6.6067 -4.5070 -4.5070 -4.5070 -4.5070 -0.1382 -0.1382 -0.1382 -0.1382 0.4323 0.4323 0.4323 0.4323 0.7739 0.7739 0.7739 0.7739 8.2740 8.2740 8.2740 8.2740 8.9631 8.9631 8.9631 8.9631 k = 0.0000 0.5000 0.0528 ( 4598 PWs) bands (ev): -22.7836 -22.7836 -22.7836 -22.7836 -7.6352 -7.6352 -7.6352 -7.6352 -6.9224 -6.9224 -6.9224 -6.9224 -6.6093 -6.6093 -6.6093 -6.6093 -4.5055 -4.5055 -4.5055 -4.5055 -0.1343 -0.1343 -0.1343 -0.1343 0.4295 0.4295 0.4295 0.4295 0.7666 0.7666 0.7666 0.7666 8.2831 8.2831 8.2831 8.2831 8.9748 8.9748 8.9748 8.9748 k = 0.0000 0.5000 0.0704 ( 4594 PWs) bands (ev): -22.7833 -22.7833 -22.7833 -22.7833 -7.6353 -7.6353 -7.6353 -7.6353 -6.9217 -6.9217 -6.9217 -6.9217 -6.6128 -6.6128 -6.6128 -6.6128 -4.5035 -4.5035 -4.5035 -4.5035 -0.1291 -0.1291 -0.1291 -0.1291 0.4256 0.4256 0.4256 0.4256 0.7566 0.7566 0.7566 0.7566 8.2957 8.2957 8.2957 8.2957 8.9906 8.9906 8.9906 8.9906 k = 0.0000 0.5000 0.0880 ( 4592 PWs) bands (ev): -22.7830 -22.7830 -22.7830 -22.7830 -7.6356 -7.6356 -7.6356 -7.6356 -6.9208 -6.9208 -6.9208 -6.9208 -6.6172 -6.6172 -6.6172 -6.6172 -4.5010 -4.5010 -4.5010 -4.5010 -0.1224 -0.1224 -0.1224 -0.1224 0.4206 0.4206 0.4206 0.4206 0.7439 0.7439 0.7439 0.7439 8.3120 8.3120 8.3120 8.3120 9.0100 9.0100 9.0100 9.0100 k = 0.0000 0.5000 0.1056 ( 4592 PWs) bands (ev): -22.7826 -22.7826 -22.7826 -22.7826 -7.6359 -7.6359 -7.6359 -7.6359 -6.9199 -6.9199 -6.9199 -6.9199 -6.6223 -6.6223 -6.6223 -6.6223 -4.4980 -4.4980 -4.4980 -4.4980 -0.1146 -0.1146 -0.1146 -0.1146 0.4145 0.4145 0.4145 0.4145 0.7288 0.7288 0.7288 0.7288 8.3320 8.3320 8.3320 8.3320 9.0321 9.0321 9.0321 9.0321 k = 0.0000 0.5000 0.1232 ( 4588 PWs) bands (ev): -22.7821 -22.7821 -22.7821 -22.7821 -7.6364 -7.6364 -7.6364 -7.6364 -6.9189 -6.9189 -6.9189 -6.9189 -6.6281 -6.6281 -6.6281 -6.6281 -4.4946 -4.4946 -4.4946 -4.4946 -0.1056 -0.1056 -0.1056 -0.1056 0.4075 0.4075 0.4075 0.4075 0.7115 0.7115 0.7115 0.7115 8.3556 8.3556 8.3556 8.3556 9.0562 9.0562 9.0562 9.0562 k = 0.0000 0.5000 0.1408 ( 4592 PWs) bands (ev): -22.7815 -22.7815 -22.7815 -22.7815 -7.6370 -7.6370 -7.6370 -7.6370 -6.9179 -6.9179 -6.9179 -6.9179 -6.6343 -6.6343 -6.6343 -6.6343 -4.4907 -4.4907 -4.4907 -4.4907 -0.0956 -0.0956 -0.0956 -0.0956 0.3995 0.3995 0.3995 0.3995 0.6921 0.6921 0.6921 0.6921 8.3827 8.3827 8.3827 8.3827 9.0813 9.0813 9.0813 9.0813 k = 0.0000 0.5000 0.1584 ( 4588 PWs) bands (ev): -22.7809 -22.7809 -22.7809 -22.7809 -7.6377 -7.6377 -7.6377 -7.6377 -6.9169 -6.9169 -6.9169 -6.9169 -6.6409 -6.6409 -6.6409 -6.6409 -4.4865 -4.4865 -4.4865 -4.4865 -0.0849 -0.0849 -0.0849 -0.0849 0.3906 0.3906 0.3906 0.3906 0.6711 0.6711 0.6711 0.6711 8.4130 8.4130 8.4130 8.4130 9.1067 9.1067 9.1067 9.1067 k = 0.0000 0.5000 0.1760 ( 4588 PWs) bands (ev): -22.7802 -22.7802 -22.7802 -22.7802 -7.6387 -7.6387 -7.6387 -7.6387 -6.9160 -6.9160 -6.9160 -6.9160 -6.6476 -6.6476 -6.6476 -6.6476 -4.4820 -4.4820 -4.4820 -4.4820 -0.0737 -0.0737 -0.0737 -0.0737 0.3809 0.3809 0.3809 0.3809 0.6488 0.6488 0.6488 0.6488 8.4461 8.4461 8.4461 8.4461 9.1313 9.1313 9.1313 9.1313 k = 0.0000 0.5000 0.1936 ( 4592 PWs) bands (ev): -22.7795 -22.7795 -22.7795 -22.7795 -7.6399 -7.6399 -7.6399 -7.6399 -6.9153 -6.9153 -6.9153 -6.9153 -6.6542 -6.6542 -6.6542 -6.6542 -4.4772 -4.4772 -4.4772 -4.4772 -0.0622 -0.0622 -0.0622 -0.0622 0.3704 0.3704 0.3704 0.3704 0.6255 0.6255 0.6255 0.6255 8.4815 8.4815 8.4815 8.4815 9.1546 9.1546 9.1546 9.1546 k = 0.0000 0.5000 0.2112 ( 4580 PWs) bands (ev): -22.7787 -22.7787 -22.7787 -22.7787 -7.6414 -7.6414 -7.6414 -7.6414 -6.9149 -6.9149 -6.9149 -6.9149 -6.6606 -6.6606 -6.6606 -6.6606 -4.4722 -4.4722 -4.4722 -4.4722 -0.0508 -0.0508 -0.0508 -0.0508 0.3592 0.3592 0.3592 0.3592 0.6016 0.6016 0.6016 0.6016 8.5182 8.5182 8.5182 8.5182 9.1762 9.1762 9.1762 9.1762 k = 0.0000 0.5000 0.2288 ( 4580 PWs) bands (ev): -22.7779 -22.7779 -22.7779 -22.7779 -7.6432 -7.6432 -7.6432 -7.6432 -6.9148 -6.9148 -6.9148 -6.9148 -6.6666 -6.6666 -6.6666 -6.6666 -4.4670 -4.4670 -4.4670 -4.4670 -0.0398 -0.0398 -0.0398 -0.0398 0.3473 0.3473 0.3473 0.3473 0.5778 0.5778 0.5778 0.5778 8.5549 8.5549 8.5549 8.5549 9.1964 9.1964 9.1964 9.1964 k = 0.0000 0.5000 0.2464 ( 4584 PWs) bands (ev): -22.7770 -22.7770 -22.7770 -22.7770 -7.6453 -7.6453 -7.6453 -7.6453 -6.9151 -6.9151 -6.9151 -6.9151 -6.6720 -6.6720 -6.6720 -6.6720 -4.4618 -4.4618 -4.4618 -4.4618 -0.0298 -0.0298 -0.0298 -0.0298 0.3348 0.3348 0.3348 0.3348 0.5545 0.5545 0.5545 0.5545 8.5901 8.5901 8.5901 8.5901 9.2161 9.2161 9.2161 9.2161 k = 0.0000 0.5000 0.2640 ( 4588 PWs) bands (ev): -22.7761 -22.7761 -22.7761 -22.7761 -7.6477 -7.6477 -7.6477 -7.6477 -6.9158 -6.9158 -6.9158 -6.9158 -6.6768 -6.6768 -6.6768 -6.6768 -4.4565 -4.4565 -4.4565 -4.4565 -0.0212 -0.0212 -0.0212 -0.0212 0.3219 0.3219 0.3219 0.3219 0.5324 0.5324 0.5324 0.5324 8.6214 8.6214 8.6214 8.6214 9.2374 9.2374 9.2374 9.2374 k = 0.0000 0.5000 0.2816 ( 4592 PWs) bands (ev): -22.7752 -22.7752 -22.7752 -22.7752 -7.6505 -7.6505 -7.6505 -7.6505 -6.9170 -6.9170 -6.9170 -6.9170 -6.6807 -6.6807 -6.6807 -6.6807 -4.4511 -4.4511 -4.4511 -4.4511 -0.0145 -0.0145 -0.0145 -0.0145 0.3086 0.3086 0.3086 0.3086 0.5121 0.5121 0.5121 0.5121 8.6463 8.6463 8.6463 8.6463 9.2625 9.2625 9.2625 9.2625 k = 0.0000 0.5000 0.2992 ( 4588 PWs) bands (ev): -22.7742 -22.7742 -22.7742 -22.7742 -7.6537 -7.6537 -7.6537 -7.6537 -6.9186 -6.9186 -6.9186 -6.9186 -6.6836 -6.6836 -6.6836 -6.6836 -4.4458 -4.4458 -4.4458 -4.4458 -0.0103 -0.0103 -0.0103 -0.0103 0.2949 0.2949 0.2949 0.2949 0.4944 0.4944 0.4944 0.4944 8.6626 8.6626 8.6626 8.6626 9.2943 9.2943 9.2943 9.2943 k = 0.0000 0.5000 0.3168 ( 4588 PWs) bands (ev): -22.7733 -22.7733 -22.7733 -22.7733 -7.6572 -7.6572 -7.6572 -7.6572 -6.9207 -6.9207 -6.9207 -6.9207 -6.6857 -6.6857 -6.6857 -6.6857 -4.4406 -4.4406 -4.4406 -4.4406 -0.0092 -0.0092 -0.0092 -0.0092 0.2810 0.2810 0.2810 0.2810 0.4797 0.4797 0.4797 0.4797 8.6684 8.6684 8.6684 8.6684 9.3348 9.3348 9.3348 9.3348 k = 0.0000 0.5000 0.3343 ( 4576 PWs) bands (ev): -22.7723 -22.7723 -22.7723 -22.7723 -7.6611 -7.6611 -7.6611 -7.6611 -6.9231 -6.9231 -6.9231 -6.9231 -6.6868 -6.6868 -6.6868 -6.6868 -4.4354 -4.4354 -4.4354 -4.4354 -0.0114 -0.0114 -0.0114 -0.0114 0.2670 0.2670 0.2670 0.2670 0.4687 0.4687 0.4687 0.4687 8.6635 8.6635 8.6635 8.6635 9.3843 9.3843 9.3843 9.3843 k = 0.0000 0.5000 0.3519 ( 4576 PWs) bands (ev): -22.7713 -22.7713 -22.7713 -22.7713 -7.6654 -7.6654 -7.6654 -7.6654 -6.9258 -6.9258 -6.9258 -6.9258 -6.6870 -6.6870 -6.6870 -6.6870 -4.4304 -4.4304 -4.4304 -4.4304 -0.0173 -0.0173 -0.0173 -0.0173 0.2529 0.2529 0.2529 0.2529 0.4615 0.4615 0.4615 0.4615 8.6486 8.6486 8.6486 8.6486 9.4320 9.4320 9.4320 9.4320 k = 0.0000 0.5000 0.3695 ( 4574 PWs) bands (ev): -22.7703 -22.7703 -22.7703 -22.7703 -7.6700 -7.6700 -7.6700 -7.6700 -6.9288 -6.9288 -6.9288 -6.9288 -6.6864 -6.6864 -6.6864 -6.6864 -4.4256 -4.4256 -4.4256 -4.4256 -0.0268 -0.0268 -0.0268 -0.0268 0.2388 0.2388 0.2388 0.2388 0.4582 0.4582 0.4582 0.4582 8.6254 8.6254 8.6254 8.6254 9.4352 9.4352 9.4352 9.4352 k = 0.0000 0.5000 0.3871 ( 4562 PWs) bands (ev): -22.7693 -22.7693 -22.7693 -22.7693 -7.6748 -7.6748 -7.6748 -7.6748 -6.9319 -6.9319 -6.9319 -6.9319 -6.6850 -6.6850 -6.6850 -6.6850 -4.4209 -4.4209 -4.4209 -4.4209 -0.0394 -0.0394 -0.0394 -0.0394 0.2249 0.2249 0.2249 0.2249 0.4586 0.4586 0.4586 0.4586 8.5958 8.5958 8.5958 8.5958 9.4280 9.4280 9.4280 9.4280 k = 0.0000 0.5000 0.4047 ( 4566 PWs) bands (ev): -22.7684 -22.7684 -22.7684 -22.7684 -7.6800 -7.6800 -7.6800 -7.6800 -6.9350 -6.9350 -6.9350 -6.9350 -6.6831 -6.6831 -6.6831 -6.6831 -4.4164 -4.4164 -4.4164 -4.4164 -0.0548 -0.0548 -0.0548 -0.0548 0.2111 0.2111 0.2111 0.2111 0.4622 0.4622 0.4622 0.4622 8.5617 8.5617 8.5617 8.5617 9.4205 9.4205 9.4205 9.4205 k = 0.0000 0.5000 0.4223 ( 4560 PWs) bands (ev): -22.7674 -22.7674 -22.7674 -22.7674 -7.6853 -7.6853 -7.6853 -7.6853 -6.9380 -6.9380 -6.9380 -6.9380 -6.6806 -6.6806 -6.6806 -6.6806 -4.4122 -4.4122 -4.4122 -4.4122 -0.0723 -0.0723 -0.0723 -0.0723 0.1977 0.1977 0.1977 0.1977 0.4684 0.4684 0.4684 0.4684 8.5245 8.5245 8.5245 8.5245 9.4135 9.4135 9.4135 9.4135 k = 0.0000 0.5000 0.4399 ( 4562 PWs) bands (ev): -22.7665 -22.7665 -22.7665 -22.7665 -7.6907 -7.6907 -7.6907 -7.6907 -6.9410 -6.9410 -6.9410 -6.9410 -6.6777 -6.6777 -6.6777 -6.6777 -4.4082 -4.4082 -4.4082 -4.4082 -0.0912 -0.0912 -0.0912 -0.0912 0.1847 0.1847 0.1847 0.1847 0.4766 0.4766 0.4766 0.4766 8.4858 8.4858 8.4858 8.4858 9.4071 9.4071 9.4071 9.4071 k = 0.0000 0.5000 0.4575 ( 4560 PWs) bands (ev): -22.7657 -22.7657 -22.7657 -22.7657 -7.6963 -7.6963 -7.6963 -7.6963 -6.9437 -6.9437 -6.9437 -6.9437 -6.6744 -6.6744 -6.6744 -6.6744 -4.4045 -4.4045 -4.4045 -4.4045 -0.1110 -0.1110 -0.1110 -0.1110 0.1722 0.1722 0.1722 0.1722 0.4863 0.4863 0.4863 0.4863 8.4465 8.4465 8.4465 8.4465 9.4013 9.4013 9.4013 9.4013 k = 0.0000 0.5000 0.4751 ( 4558 PWs) bands (ev): -22.7648 -22.7648 -22.7648 -22.7648 -7.7018 -7.7018 -7.7018 -7.7018 -6.9463 -6.9463 -6.9463 -6.9463 -6.6710 -6.6710 -6.6710 -6.6710 -4.4010 -4.4010 -4.4010 -4.4010 -0.1311 -0.1311 -0.1311 -0.1311 0.1602 0.1602 0.1602 0.1602 0.4970 0.4970 0.4970 0.4970 8.4076 8.4076 8.4076 8.4076 9.3962 9.3962 9.3962 9.3962 k = 0.0000 0.5000 0.4927 ( 4554 PWs) bands (ev): -22.7640 -22.7640 -22.7640 -22.7640 -7.7072 -7.7072 -7.7072 -7.7072 -6.9486 -6.9486 -6.9486 -6.9486 -6.6676 -6.6676 -6.6676 -6.6676 -4.3979 -4.3979 -4.3979 -4.3979 -0.1510 -0.1510 -0.1510 -0.1510 0.1489 0.1489 0.1489 0.1489 0.5081 0.5081 0.5081 0.5081 8.3698 8.3698 8.3698 8.3698 9.3917 9.3917 9.3917 9.3917 k = 0.0000 0.5000 0.5103 ( 4578 PWs) bands (ev): -22.7633 -22.7633 -22.7633 -22.7633 -7.7125 -7.7125 -7.7125 -7.7125 -6.9507 -6.9507 -6.9507 -6.9507 -6.6641 -6.6641 -6.6641 -6.6641 -4.3950 -4.3950 -4.3950 -4.3950 -0.1703 -0.1703 -0.1703 -0.1703 0.1383 0.1383 0.1383 0.1383 0.5193 0.5193 0.5193 0.5193 8.3337 8.3337 8.3337 8.3337 9.3878 9.3878 9.3878 9.3878 k = 0.0000 0.5000 0.5279 ( 4578 PWs) bands (ev): -22.7626 -22.7626 -22.7626 -22.7626 -7.7175 -7.7175 -7.7175 -7.7175 -6.9526 -6.9526 -6.9526 -6.9526 -6.6606 -6.6606 -6.6606 -6.6606 -4.3924 -4.3924 -4.3924 -4.3924 -0.1886 -0.1886 -0.1886 -0.1886 0.1285 0.1285 0.1285 0.1285 0.5303 0.5303 0.5303 0.5303 8.2998 8.2998 8.2998 8.2998 9.3845 9.3845 9.3845 9.3845 k = 0.0000 0.5000 0.5455 ( 4558 PWs) bands (ev): -22.7620 -22.7620 -22.7620 -22.7620 -7.7222 -7.7222 -7.7222 -7.7222 -6.9542 -6.9542 -6.9542 -6.9542 -6.6574 -6.6574 -6.6574 -6.6574 -4.3900 -4.3900 -4.3900 -4.3900 -0.2056 -0.2056 -0.2056 -0.2056 0.1196 0.1196 0.1196 0.1196 0.5408 0.5408 0.5408 0.5408 8.2686 8.2686 8.2686 8.2686 9.3817 9.3817 9.3817 9.3817 k = 0.0000 0.5000 0.5631 ( 4578 PWs) bands (ev): -22.7614 -22.7614 -22.7614 -22.7614 -7.7266 -7.7266 -7.7266 -7.7266 -6.9555 -6.9555 -6.9555 -6.9555 -6.6543 -6.6543 -6.6543 -6.6543 -4.3880 -4.3880 -4.3880 -4.3880 -0.2212 -0.2212 -0.2212 -0.2212 0.1115 0.1115 0.1115 0.1115 0.5506 0.5506 0.5506 0.5506 8.2403 8.2403 8.2403 8.2403 9.3793 9.3793 9.3793 9.3793 k = 0.0000 0.5000 0.5807 ( 4572 PWs) bands (ev): -22.7609 -22.7609 -22.7609 -22.7609 -7.7305 -7.7305 -7.7305 -7.7305 -6.9567 -6.9567 -6.9567 -6.9567 -6.6516 -6.6516 -6.6516 -6.6516 -4.3862 -4.3862 -4.3862 -4.3862 -0.2351 -0.2351 -0.2351 -0.2351 0.1044 0.1044 0.1044 0.1044 0.5594 0.5594 0.5594 0.5594 8.2152 8.2152 8.2152 8.2152 9.3774 9.3774 9.3774 9.3774 k = 0.0000 0.5000 0.5983 ( 4572 PWs) bands (ev): -22.7605 -22.7605 -22.7605 -22.7605 -7.7339 -7.7339 -7.7339 -7.7339 -6.9576 -6.9576 -6.9576 -6.9576 -6.6492 -6.6492 -6.6492 -6.6492 -4.3846 -4.3846 -4.3846 -4.3846 -0.2471 -0.2471 -0.2471 -0.2471 0.0983 0.0983 0.0983 0.0983 0.5671 0.5671 0.5671 0.5671 8.1937 8.1937 8.1937 8.1937 9.3758 9.3758 9.3758 9.3758 k = 0.0000 0.5000 0.6159 ( 4572 PWs) bands (ev): -22.7602 -22.7602 -22.7602 -22.7602 -7.7367 -7.7367 -7.7367 -7.7367 -6.9583 -6.9583 -6.9583 -6.9583 -6.6471 -6.6471 -6.6471 -6.6471 -4.3834 -4.3834 -4.3834 -4.3834 -0.2571 -0.2571 -0.2571 -0.2571 0.0933 0.0933 0.0933 0.0933 0.5736 0.5736 0.5736 0.5736 8.1758 8.1758 8.1758 8.1758 9.3746 9.3746 9.3746 9.3746 k = 0.0000 0.5000 0.6335 ( 4576 PWs) bands (ev): -22.7599 -22.7599 -22.7599 -22.7599 -7.7390 -7.7390 -7.7390 -7.7390 -6.9589 -6.9589 -6.9589 -6.9589 -6.6455 -6.6455 -6.6455 -6.6455 -4.3825 -4.3825 -4.3825 -4.3825 -0.2649 -0.2649 -0.2649 -0.2649 0.0894 0.0894 0.0894 0.0894 0.5787 0.5787 0.5787 0.5787 8.1617 8.1617 8.1617 8.1617 9.3736 9.3736 9.3736 9.3736 k = 0.0000 0.5000 0.6511 ( 4584 PWs) bands (ev): -22.7597 -22.7597 -22.7597 -22.7597 -7.7406 -7.7406 -7.7406 -7.7406 -6.9593 -6.9593 -6.9593 -6.9593 -6.6443 -6.6443 -6.6443 -6.6443 -4.3818 -4.3818 -4.3818 -4.3818 -0.2706 -0.2706 -0.2706 -0.2706 0.0866 0.0866 0.0866 0.0866 0.5824 0.5824 0.5824 0.5824 8.1516 8.1516 8.1516 8.1516 9.3730 9.3730 9.3730 9.3730 k = 0.0000 0.5000 0.6687 ( 4576 PWs) bands (ev): -22.7596 -22.7596 -22.7596 -22.7596 -7.7416 -7.7416 -7.7416 -7.7416 -6.9595 -6.9595 -6.9595 -6.9595 -6.6436 -6.6436 -6.6436 -6.6436 -4.3814 -4.3814 -4.3814 -4.3814 -0.2740 -0.2740 -0.2740 -0.2740 0.0848 0.0848 0.0848 0.0848 0.5847 0.5847 0.5847 0.5847 8.1455 8.1455 8.1455 8.1455 9.3726 9.3726 9.3726 9.3726 k = 0.0000 0.5000 0.6863 ( 4584 PWs) bands (ev): -22.7595 -22.7595 -22.7595 -22.7595 -7.7420 -7.7420 -7.7420 -7.7420 -6.9596 -6.9596 -6.9596 -6.9596 -6.6433 -6.6433 -6.6433 -6.6433 -4.3813 -4.3813 -4.3813 -4.3813 -0.2752 -0.2752 -0.2752 -0.2752 0.0843 0.0843 0.0843 0.0843 0.5854 0.5854 0.5854 0.5854 8.1434 8.1434 8.1434 8.1434 9.3725 9.3725 9.3725 9.3725 k = 0.5000 0.5000-0.0000 ( 4576 PWs) bands (ev): -22.7833 -22.7833 -22.7833 -22.7833 -7.8133 -7.8133 -7.8133 -7.8133 -6.9324 -6.9324 -6.9324 -6.9324 -6.5016 -6.5016 -6.5016 -6.5016 -4.1195 -4.1195 -4.1195 -4.1195 -0.9419 -0.9419 -0.9419 -0.9419 0.6671 0.6671 0.6671 0.6671 0.9299 0.9299 0.9299 0.9299 8.5213 8.5213 8.5213 8.5213 9.1585 9.1585 9.1585 9.1585 k = 0.5000 0.5000 0.0176 ( 4576 PWs) bands (ev): -22.7832 -22.7832 -22.7832 -22.7832 -7.8130 -7.8130 -7.8130 -7.8130 -6.9326 -6.9326 -6.9326 -6.9326 -6.5021 -6.5021 -6.5021 -6.5021 -4.1199 -4.1199 -4.1199 -4.1199 -0.9404 -0.9404 -0.9404 -0.9404 0.6656 0.6656 0.6656 0.6656 0.9302 0.9302 0.9302 0.9302 8.5215 8.5215 8.5215 8.5215 9.1614 9.1614 9.1614 9.1614 k = 0.5000 0.5000 0.0352 ( 4576 PWs) bands (ev): -22.7831 -22.7831 -22.7831 -22.7831 -7.8120 -7.8120 -7.8120 -7.8120 -6.9332 -6.9332 -6.9332 -6.9332 -6.5037 -6.5037 -6.5037 -6.5037 -4.1212 -4.1212 -4.1212 -4.1212 -0.9360 -0.9360 -0.9360 -0.9360 0.6610 0.6610 0.6610 0.6610 0.9312 0.9312 0.9312 0.9312 8.5222 8.5222 8.5222 8.5222 9.1703 9.1703 9.1703 9.1703 k = 0.5000 0.5000 0.0528 ( 4580 PWs) bands (ev): -22.7829 -22.7829 -22.7829 -22.7829 -7.8103 -7.8103 -7.8103 -7.8103 -6.9343 -6.9343 -6.9343 -6.9343 -6.5064 -6.5064 -6.5064 -6.5064 -4.1234 -4.1234 -4.1234 -4.1234 -0.9287 -0.9287 -0.9287 -0.9287 0.6535 0.6535 0.6535 0.6535 0.9329 0.9329 0.9329 0.9329 8.5230 8.5230 8.5230 8.5230 9.1849 9.1849 9.1849 9.1849 k = 0.5000 0.5000 0.0704 ( 4580 PWs) bands (ev): -22.7826 -22.7826 -22.7826 -22.7826 -7.8080 -7.8080 -7.8080 -7.8080 -6.9359 -6.9359 -6.9359 -6.9359 -6.5100 -6.5100 -6.5100 -6.5100 -4.1264 -4.1264 -4.1264 -4.1264 -0.9186 -0.9186 -0.9186 -0.9186 0.6432 0.6432 0.6432 0.6432 0.9352 0.9352 0.9352 0.9352 8.5235 8.5235 8.5235 8.5235 9.2050 9.2050 9.2050 9.2050 k = 0.5000 0.5000 0.0880 ( 4580 PWs) bands (ev): -22.7823 -22.7823 -22.7823 -22.7823 -7.8051 -7.8051 -7.8051 -7.8051 -6.9379 -6.9379 -6.9379 -6.9379 -6.5145 -6.5145 -6.5145 -6.5145 -4.1302 -4.1302 -4.1302 -4.1302 -0.9057 -0.9057 -0.9057 -0.9057 0.6301 0.6301 0.6301 0.6301 0.9382 0.9382 0.9382 0.9382 8.5230 8.5230 8.5230 8.5230 9.2301 9.2301 9.2301 9.2301 k = 0.5000 0.5000 0.1056 ( 4588 PWs) bands (ev): -22.7819 -22.7819 -22.7819 -22.7819 -7.8015 -7.8015 -7.8015 -7.8015 -6.9403 -6.9403 -6.9403 -6.9403 -6.5199 -6.5199 -6.5199 -6.5199 -4.1349 -4.1349 -4.1349 -4.1349 -0.8902 -0.8902 -0.8902 -0.8902 0.6144 0.6144 0.6144 0.6144 0.9418 0.9418 0.9418 0.9418 8.5208 8.5208 8.5208 8.5208 9.2597 9.2597 9.2597 9.2597 k = 0.5000 0.5000 0.1232 ( 4580 PWs) bands (ev): -22.7814 -22.7814 -22.7814 -22.7814 -7.7975 -7.7975 -7.7975 -7.7975 -6.9431 -6.9431 -6.9431 -6.9431 -6.5260 -6.5260 -6.5260 -6.5260 -4.1404 -4.1404 -4.1404 -4.1404 -0.8720 -0.8720 -0.8720 -0.8720 0.5962 0.5962 0.5962 0.5962 0.9460 0.9460 0.9460 0.9460 8.5158 8.5158 8.5158 8.5158 9.2933 9.2933 9.2933 9.2933 k = 0.5000 0.5000 0.1408 ( 4580 PWs) bands (ev): -22.7808 -22.7808 -22.7808 -22.7808 -7.7929 -7.7929 -7.7929 -7.7929 -6.9463 -6.9463 -6.9463 -6.9463 -6.5328 -6.5328 -6.5328 -6.5328 -4.1467 -4.1467 -4.1467 -4.1467 -0.8514 -0.8514 -0.8514 -0.8514 0.5758 0.5758 0.5758 0.5758 0.9507 0.9507 0.9507 0.9507 8.5070 8.5070 8.5070 8.5070 9.3301 9.3301 9.3301 9.3301 k = 0.5000 0.5000 0.1584 ( 4596 PWs) bands (ev): -22.7802 -22.7802 -22.7802 -22.7802 -7.7878 -7.7878 -7.7878 -7.7878 -6.9499 -6.9499 -6.9499 -6.9499 -6.5402 -6.5402 -6.5402 -6.5402 -4.1538 -4.1538 -4.1538 -4.1538 -0.8286 -0.8286 -0.8286 -0.8286 0.5532 0.5532 0.5532 0.5532 0.9561 0.9561 0.9561 0.9561 8.4933 8.4933 8.4933 8.4933 9.3690 9.3690 9.3690 9.3690 k = 0.5000 0.5000 0.1760 ( 4592 PWs) bands (ev): -22.7795 -22.7795 -22.7795 -22.7795 -7.7824 -7.7824 -7.7824 -7.7824 -6.9539 -6.9539 -6.9539 -6.9539 -6.5481 -6.5481 -6.5481 -6.5481 -4.1615 -4.1615 -4.1615 -4.1615 -0.8036 -0.8036 -0.8036 -0.8036 0.5288 0.5288 0.5288 0.5288 0.9619 0.9619 0.9619 0.9619 8.4739 8.4739 8.4739 8.4739 9.4090 9.4090 9.4090 9.4090 k = 0.5000 0.5000 0.1936 ( 4580 PWs) bands (ev): -22.7788 -22.7788 -22.7788 -22.7788 -7.7766 -7.7766 -7.7766 -7.7766 -6.9582 -6.9582 -6.9582 -6.9582 -6.5564 -6.5564 -6.5564 -6.5564 -4.1700 -4.1700 -4.1700 -4.1700 -0.7765 -0.7765 -0.7765 -0.7765 0.5027 0.5027 0.5027 0.5027 0.9682 0.9682 0.9682 0.9682 8.4481 8.4481 8.4481 8.4481 9.4490 9.4490 9.4490 9.4490 k = 0.5000 0.5000 0.2112 ( 4596 PWs) bands (ev): -22.7780 -22.7780 -22.7780 -22.7780 -7.7705 -7.7705 -7.7705 -7.7705 -6.9628 -6.9628 -6.9628 -6.9628 -6.5649 -6.5649 -6.5649 -6.5649 -4.1792 -4.1792 -4.1792 -4.1792 -0.7478 -0.7478 -0.7478 -0.7478 0.4752 0.4752 0.4752 0.4752 0.9750 0.9750 0.9750 0.9750 8.4153 8.4153 8.4153 8.4153 9.4876 9.4876 9.4876 9.4876 k = 0.5000 0.5000 0.2288 ( 4580 PWs) bands (ev): -22.7772 -22.7772 -22.7772 -22.7772 -7.7642 -7.7642 -7.7642 -7.7642 -6.9675 -6.9675 -6.9675 -6.9675 -6.5736 -6.5736 -6.5736 -6.5736 -4.1890 -4.1890 -4.1890 -4.1890 -0.7174 -0.7174 -0.7174 -0.7174 0.4466 0.4466 0.4466 0.4466 0.9823 0.9823 0.9823 0.9823 8.3758 8.3758 8.3758 8.3758 9.5235 9.5235 9.5235 9.5235 k = 0.5000 0.5000 0.2464 ( 4580 PWs) bands (ev): -22.7763 -22.7763 -22.7763 -22.7763 -7.7578 -7.7578 -7.7578 -7.7578 -6.9724 -6.9724 -6.9724 -6.9724 -6.5824 -6.5824 -6.5824 -6.5824 -4.1993 -4.1993 -4.1993 -4.1993 -0.6856 -0.6856 -0.6856 -0.6856 0.4170 0.4170 0.4170 0.4170 0.9899 0.9899 0.9899 0.9899 8.3297 8.3297 8.3297 8.3297 9.5554 9.5554 9.5554 9.5554 k = 0.5000 0.5000 0.2640 ( 4580 PWs) bands (ev): -22.7754 -22.7754 -22.7754 -22.7754 -7.7514 -7.7514 -7.7514 -7.7514 -6.9773 -6.9773 -6.9773 -6.9773 -6.5913 -6.5913 -6.5913 -6.5913 -4.2102 -4.2102 -4.2102 -4.2102 -0.6526 -0.6526 -0.6526 -0.6526 0.3867 0.3867 0.3867 0.3867 0.9978 0.9978 0.9978 0.9978 8.2778 8.2778 8.2778 8.2778 9.5821 9.5821 9.5821 9.5821 k = 0.5000 0.5000 0.2816 ( 4576 PWs) bands (ev): -22.7745 -22.7745 -22.7745 -22.7745 -7.7450 -7.7450 -7.7450 -7.7450 -6.9822 -6.9822 -6.9822 -6.9822 -6.6001 -6.6001 -6.6001 -6.6001 -4.2215 -4.2215 -4.2215 -4.2215 -0.6187 -0.6187 -0.6187 -0.6187 0.3559 0.3559 0.3559 0.3559 1.0060 1.0060 1.0060 1.0060 8.2209 8.2209 8.2209 8.2209 9.6028 9.6028 9.6028 9.6028 k = 0.5000 0.5000 0.2992 ( 4568 PWs) bands (ev): -22.7736 -22.7736 -22.7736 -22.7736 -7.7388 -7.7388 -7.7388 -7.7388 -6.9869 -6.9869 -6.9869 -6.9869 -6.6089 -6.6089 -6.6089 -6.6089 -4.2333 -4.2333 -4.2333 -4.2333 -0.5839 -0.5839 -0.5839 -0.5839 0.3249 0.3249 0.3249 0.3249 1.0145 1.0145 1.0145 1.0145 8.1599 8.1599 8.1599 8.1599 9.6171 9.6171 9.6171 9.6171 k = 0.5000 0.5000 0.3168 ( 4584 PWs) bands (ev): -22.7726 -22.7726 -22.7726 -22.7726 -7.7327 -7.7327 -7.7327 -7.7327 -6.9913 -6.9913 -6.9913 -6.9913 -6.6175 -6.6175 -6.6175 -6.6175 -4.2455 -4.2455 -4.2455 -4.2455 -0.5486 -0.5486 -0.5486 -0.5486 0.2938 0.2938 0.2938 0.2938 1.0231 1.0231 1.0231 1.0231 8.0959 8.0959 8.0959 8.0959 9.6250 9.6250 9.6250 9.6250 k = 0.5000 0.5000 0.3343 ( 4576 PWs) bands (ev): -22.7716 -22.7716 -22.7716 -22.7716 -7.7270 -7.7270 -7.7270 -7.7270 -6.9953 -6.9953 -6.9953 -6.9953 -6.6260 -6.6260 -6.6260 -6.6260 -4.2578 -4.2578 -4.2578 -4.2578 -0.5130 -0.5130 -0.5130 -0.5130 0.2629 0.2629 0.2629 0.2629 1.0319 1.0319 1.0319 1.0319 8.0297 8.0297 8.0297 8.0297 9.6270 9.6270 9.6270 9.6270 k = 0.5000 0.5000 0.3519 ( 4576 PWs) bands (ev): -22.7706 -22.7706 -22.7706 -22.7706 -7.7217 -7.7217 -7.7217 -7.7217 -6.9988 -6.9988 -6.9988 -6.9988 -6.6344 -6.6344 -6.6344 -6.6344 -4.2704 -4.2704 -4.2704 -4.2704 -0.4773 -0.4773 -0.4773 -0.4773 0.2324 0.2324 0.2324 0.2324 1.0407 1.0407 1.0407 1.0407 7.9622 7.9622 7.9622 7.9622 9.6239 9.6239 9.6239 9.6239 k = 0.5000 0.5000 0.3695 ( 4568 PWs) bands (ev): -22.7697 -22.7697 -22.7697 -22.7697 -7.7169 -7.7169 -7.7169 -7.7169 -7.0017 -7.0017 -7.0017 -7.0017 -6.6426 -6.6426 -6.6426 -6.6426 -4.2832 -4.2832 -4.2832 -4.2832 -0.4417 -0.4417 -0.4417 -0.4417 0.2024 0.2024 0.2024 0.2024 1.0496 1.0496 1.0496 1.0496 7.8943 7.8943 7.8943 7.8943 9.6167 9.6167 9.6167 9.6167 k = 0.5000 0.5000 0.3871 ( 4568 PWs) bands (ev): -22.7687 -22.7687 -22.7687 -22.7687 -7.7125 -7.7125 -7.7125 -7.7125 -7.0038 -7.0038 -7.0038 -7.0038 -6.6507 -6.6507 -6.6507 -6.6507 -4.2959 -4.2959 -4.2959 -4.2959 -0.4064 -0.4064 -0.4064 -0.4064 0.1732 0.1732 0.1732 0.1732 1.0584 1.0584 1.0584 1.0584 7.8267 7.8267 7.8267 7.8267 9.6063 9.6063 9.6063 9.6063 k = 0.5000 0.5000 0.4047 ( 4552 PWs) bands (ev): -22.7677 -22.7677 -22.7677 -22.7677 -7.7087 -7.7087 -7.7087 -7.7087 -7.0052 -7.0052 -7.0052 -7.0052 -6.6587 -6.6587 -6.6587 -6.6587 -4.3087 -4.3087 -4.3087 -4.3087 -0.3718 -0.3718 -0.3718 -0.3718 0.1449 0.1449 0.1449 0.1449 1.0672 1.0672 1.0672 1.0672 7.7600 7.7600 7.7600 7.7600 9.5939 9.5939 9.5939 9.5939 k = 0.5000 0.5000 0.4223 ( 4528 PWs) bands (ev): -22.7668 -22.7668 -22.7668 -22.7668 -7.7055 -7.7055 -7.7055 -7.7055 -7.0057 -7.0057 -7.0057 -7.0057 -6.6666 -6.6666 -6.6666 -6.6666 -4.3212 -4.3212 -4.3212 -4.3212 -0.3379 -0.3379 -0.3379 -0.3379 0.1177 0.1177 0.1177 0.1177 1.0758 1.0758 1.0758 1.0758 7.6947 7.6947 7.6947 7.6947 9.5802 9.5802 9.5802 9.5802 k = 0.5000 0.5000 0.4399 ( 4528 PWs) bands (ev): -22.7659 -22.7659 -22.7659 -22.7659 -7.7029 -7.7029 -7.7029 -7.7029 -7.0053 -7.0053 -7.0053 -7.0053 -6.6743 -6.6743 -6.6743 -6.6743 -4.3336 -4.3336 -4.3336 -4.3336 -0.3050 -0.3050 -0.3050 -0.3050 0.0917 0.0917 0.0917 0.0917 1.0842 1.0842 1.0842 1.0842 7.6315 7.6315 7.6315 7.6315 9.5660 9.5660 9.5660 9.5660 k = 0.5000 0.5000 0.4575 ( 4524 PWs) bands (ev): -22.7650 -22.7650 -22.7650 -22.7650 -7.7009 -7.7009 -7.7009 -7.7009 -7.0040 -7.0040 -7.0040 -7.0040 -6.6819 -6.6819 -6.6819 -6.6819 -4.3456 -4.3456 -4.3456 -4.3456 -0.2734 -0.2734 -0.2734 -0.2734 0.0671 0.0671 0.0671 0.0671 1.0923 1.0923 1.0923 1.0923 7.5708 7.5708 7.5708 7.5708 9.5520 9.5520 9.5520 9.5520 k = 0.5000 0.5000 0.4751 ( 4532 PWs) bands (ev): -22.7642 -22.7642 -22.7642 -22.7642 -7.6995 -7.6995 -7.6995 -7.6995 -7.0019 -7.0019 -7.0019 -7.0019 -6.6895 -6.6895 -6.6895 -6.6895 -4.3573 -4.3573 -4.3573 -4.3573 -0.2433 -0.2433 -0.2433 -0.2433 0.0440 0.0440 0.0440 0.0440 1.1000 1.1000 1.1000 1.1000 7.5130 7.5130 7.5130 7.5130 9.5388 9.5388 9.5388 9.5388 k = 0.5000 0.5000 0.4927 ( 4532 PWs) bands (ev): -22.7634 -22.7634 -22.7634 -22.7634 -7.6985 -7.6985 -7.6985 -7.6985 -6.9990 -6.9990 -6.9990 -6.9990 -6.6968 -6.6968 -6.6968 -6.6968 -4.3684 -4.3684 -4.3684 -4.3684 -0.2149 -0.2149 -0.2149 -0.2149 0.0225 0.0225 0.0225 0.0225 1.1073 1.1073 1.1073 1.1073 7.4584 7.4584 7.4584 7.4584 9.5267 9.5267 9.5267 9.5267 k = 0.5000 0.5000 0.5103 ( 4532 PWs) bands (ev): -22.7627 -22.7627 -22.7627 -22.7627 -7.6980 -7.6980 -7.6980 -7.6980 -6.9954 -6.9954 -6.9954 -6.9954 -6.7041 -6.7041 -6.7041 -6.7041 -4.3790 -4.3790 -4.3790 -4.3790 -0.1886 -0.1886 -0.1886 -0.1886 0.0029 0.0029 0.0029 0.0029 1.1143 1.1143 1.1143 1.1143 7.4075 7.4075 7.4075 7.4075 9.5162 9.5162 9.5162 9.5162 k = 0.5000 0.5000 0.5279 ( 4524 PWs) bands (ev): -22.7620 -22.7620 -22.7620 -22.7620 -7.6979 -7.6979 -7.6979 -7.6979 -6.9913 -6.9913 -6.9913 -6.9913 -6.7111 -6.7111 -6.7111 -6.7111 -4.3888 -4.3888 -4.3888 -4.3888 -0.1645 -0.1645 -0.1645 -0.1645 -0.0147 -0.0147 -0.0147 -0.0147 1.1207 1.1207 1.1207 1.1207 7.3605 7.3605 7.3605 7.3605 9.5074 9.5074 9.5074 9.5074 k = 0.5000 0.5000 0.5455 ( 4524 PWs) bands (ev): -22.7614 -22.7614 -22.7614 -22.7614 -7.6981 -7.6981 -7.6981 -7.6981 -6.9868 -6.9868 -6.9868 -6.9868 -6.7179 -6.7179 -6.7179 -6.7179 -4.3979 -4.3979 -4.3979 -4.3979 -0.1431 -0.1431 -0.1431 -0.1431 -0.0299 -0.0299 -0.0299 -0.0299 1.1266 1.1266 1.1266 1.1266 7.3178 7.3178 7.3178 7.3178 9.5006 9.5006 9.5006 9.5006 k = 0.5000 0.5000 0.5631 ( 4532 PWs) bands (ev): -22.7608 -22.7608 -22.7608 -22.7608 -7.6984 -7.6984 -7.6984 -7.6984 -6.9820 -6.9820 -6.9820 -6.9820 -6.7243 -6.7243 -6.7243 -6.7243 -4.4061 -4.4061 -4.4061 -4.4061 -0.1253 -0.1253 -0.1253 -0.1253 -0.0421 -0.0421 -0.0421 -0.0421 1.1319 1.1319 1.1319 1.1319 7.2795 7.2795 7.2795 7.2795 9.4958 9.4958 9.4958 9.4958 k = 0.5000 0.5000 0.5807 ( 4532 PWs) bands (ev): -22.7603 -22.7603 -22.7603 -22.7603 -7.6990 -7.6990 -7.6990 -7.6990 -6.9772 -6.9772 -6.9772 -6.9772 -6.7304 -6.7304 -6.7304 -6.7304 -4.4134 -4.4134 -4.4134 -4.4134 -0.1122 -0.1122 -0.1122 -0.1122 -0.0501 -0.0501 -0.0501 -0.0501 1.1366 1.1366 1.1366 1.1366 7.2458 7.2458 7.2458 7.2458 9.4932 9.4932 9.4932 9.4932 k = 0.5000 0.5000 0.5983 ( 4548 PWs) bands (ev): -22.7599 -22.7599 -22.7599 -22.7599 -7.6996 -7.6996 -7.6996 -7.6996 -6.9726 -6.9726 -6.9726 -6.9726 -6.7358 -6.7358 -6.7358 -6.7358 -4.4197 -4.4197 -4.4197 -4.4197 -0.1052 -0.1052 -0.1052 -0.1052 -0.0526 -0.0526 -0.0526 -0.0526 1.1407 1.1407 1.1407 1.1407 7.2170 7.2170 7.2170 7.2170 9.4925 9.4925 9.4925 9.4925 k = 0.5000 0.5000 0.6159 ( 4548 PWs) bands (ev): -22.7596 -22.7596 -22.7596 -22.7596 -7.7002 -7.7002 -7.7002 -7.7002 -6.9683 -6.9683 -6.9683 -6.9683 -6.7406 -6.7406 -6.7406 -6.7406 -4.4250 -4.4250 -4.4250 -4.4250 -0.1043 -0.1043 -0.1043 -0.1043 -0.0498 -0.0498 -0.0498 -0.0498 1.1440 1.1440 1.1440 1.1440 7.1933 7.1933 7.1933 7.1933 9.4937 9.4937 9.4937 9.4937 k = 0.5000 0.5000 0.6335 ( 4556 PWs) bands (ev): -22.7593 -22.7593 -22.7593 -22.7593 -7.7007 -7.7007 -7.7007 -7.7007 -6.9648 -6.9648 -6.9648 -6.9648 -6.7445 -6.7445 -6.7445 -6.7445 -4.4291 -4.4291 -4.4291 -4.4291 -0.1064 -0.1064 -0.1064 -0.1064 -0.0447 -0.0447 -0.0447 -0.0447 1.1466 1.1466 1.1466 1.1466 7.1746 7.1746 7.1746 7.1746 9.4962 9.4962 9.4962 9.4962 k = 0.5000 0.5000 0.6511 ( 4556 PWs) bands (ev): -22.7591 -22.7591 -22.7591 -22.7591 -7.7011 -7.7011 -7.7011 -7.7011 -6.9620 -6.9620 -6.9620 -6.9620 -6.7475 -6.7475 -6.7475 -6.7475 -4.4321 -4.4321 -4.4321 -4.4321 -0.1091 -0.1091 -0.1091 -0.1091 -0.0399 -0.0399 -0.0399 -0.0399 1.1485 1.1485 1.1485 1.1485 7.1613 7.1613 7.1613 7.1613 9.4994 9.4994 9.4994 9.4994 k = 0.5000 0.5000 0.6687 ( 4568 PWs) bands (ev): -22.7590 -22.7590 -22.7590 -22.7590 -7.7014 -7.7014 -7.7014 -7.7014 -6.9603 -6.9603 -6.9603 -6.9603 -6.7493 -6.7493 -6.7493 -6.7493 -4.4339 -4.4339 -4.4339 -4.4339 -0.1110 -0.1110 -0.1110 -0.1110 -0.0366 -0.0366 -0.0366 -0.0366 1.1496 1.1496 1.1496 1.1496 7.1532 7.1532 7.1532 7.1532 9.5022 9.5022 9.5022 9.5022 k = 0.5000 0.5000 0.6863 ( 4568 PWs) bands (ev): -22.7589 -22.7589 -22.7589 -22.7589 -7.7015 -7.7015 -7.7015 -7.7015 -6.9597 -6.9597 -6.9597 -6.9597 -6.7499 -6.7499 -6.7499 -6.7499 -4.4345 -4.4345 -4.4345 -4.4345 -0.1117 -0.1117 -0.1117 -0.1117 -0.0355 -0.0355 -0.0355 -0.0355 1.1500 1.1500 1.1500 1.1500 7.1505 7.1505 7.1505 7.1505 9.5033 9.5033 9.5033 9.5033 Writing output data file RbBH4.save init_run : 0.26s CPU 0.40s WALL ( 1 calls) electrons : 100.70s CPU 102.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 100.69s CPU 102.45s 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 : 0.04s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 318 calls) cegterg : 90.14s CPU 91.49s WALL ( 500 calls) Called by sum_band: Called by *egterg: h_psi : 50.16s CPU 51.75s WALL ( 7821 calls) s_psi : 2.89s CPU 2.85s WALL ( 7821 calls) g_psi : 0.16s CPU 0.19s WALL ( 7003 calls) cdiaghg : 35.08s CPU 34.37s WALL ( 7321 calls) cegterg:over : 3.40s CPU 3.58s WALL ( 7003 calls) cegterg:upda : 3.17s CPU 3.41s WALL ( 7003 calls) cegterg:last : 1.57s CPU 1.70s WALL ( 1136 calls) cdiaghg:chol : 1.87s CPU 1.92s WALL ( 7321 calls) cdiaghg:inve : 0.87s CPU 0.99s WALL ( 7321 calls) cdiaghg:para : 2.02s CPU 1.99s WALL ( 14642 calls) Called by h_psi: h_psi:vloc : 42.99s CPU 44.73s WALL ( 7821 calls) h_psi:vnl : 7.01s CPU 6.85s WALL ( 7821 calls) add_vuspsi : 3.24s CPU 3.26s WALL ( 7821 calls) General routines calbec : 3.75s CPU 3.58s WALL ( 7821 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 39.36s CPU 40.97s WALL ( 601256 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.17s WALL ( 636 calls) Parallel routines fft_scatter : 16.89s CPU 17.84s WALL ( 601279 calls) PWSCF : 1m53.89s CPU 2m 4.31s WALL This run was terminated on: 14:25:36 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=