Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrGeS.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 20 6 938 938 154 Max 21 21 7 949 949 163 Sum 749 749 221 34057 34057 5625 bravais-lattice index = 14 lattice parameter (alat) = 6.8521 a.u. unit-cell volume = 711.4958 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.852146 celldm(2)= 1.000000 celldm(3)= 2.211528 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 2.211528 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.452176 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 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= 369 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 2) = ( 0.0000000 0.0113636 -0.0000000), wk = 0.0027100 k( 3) = ( 0.0000000 0.0227273 -0.0000000), wk = 0.0027100 k( 4) = ( 0.0000000 0.0340909 -0.0000000), wk = 0.0027100 k( 5) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0027100 k( 6) = ( 0.0000000 0.0568182 -0.0000000), wk = 0.0027100 k( 7) = ( 0.0000000 0.0681818 -0.0000000), wk = 0.0027100 k( 8) = ( 0.0000000 0.0795455 -0.0000000), wk = 0.0027100 k( 9) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0027100 k( 10) = ( 0.0000000 0.1022727 -0.0000000), wk = 0.0027100 k( 11) = ( 0.0000000 0.1136364 -0.0000000), wk = 0.0027100 k( 12) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0027100 k( 13) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0027100 k( 14) = ( 0.0000000 0.1477273 -0.0000000), wk = 0.0027100 k( 15) = ( 0.0000000 0.1590909 -0.0000000), wk = 0.0027100 k( 16) = ( 0.0000000 0.1704546 -0.0000000), wk = 0.0027100 k( 17) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0027100 k( 18) = ( 0.0000000 0.1931818 -0.0000000), wk = 0.0027100 k( 19) = ( 0.0000000 0.2045454 -0.0000000), wk = 0.0027100 k( 20) = ( 0.0000000 0.2159091 -0.0000000), wk = 0.0027100 k( 21) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0027100 k( 22) = ( 0.0000000 0.2386364 -0.0000000), wk = 0.0027100 k( 23) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0027100 k( 24) = ( 0.0000000 0.2613636 -0.0000000), wk = 0.0027100 k( 25) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0027100 k( 26) = ( 0.0000000 0.2840909 -0.0000000), wk = 0.0027100 k( 27) = ( 0.0000000 0.2954545 -0.0000000), wk = 0.0027100 k( 28) = ( 0.0000000 0.3068182 -0.0000000), wk = 0.0027100 k( 29) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0027100 k( 30) = ( 0.0000000 0.3295455 -0.0000000), wk = 0.0027100 k( 31) = ( 0.0000000 0.3409091 -0.0000000), wk = 0.0027100 k( 32) = ( 0.0000000 0.3522727 -0.0000000), wk = 0.0027100 k( 33) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0027100 k( 34) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0027100 k( 35) = ( 0.0000000 0.3863636 -0.0000000), wk = 0.0027100 k( 36) = ( 0.0000000 0.3977273 -0.0000000), wk = 0.0027100 k( 37) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0027100 k( 38) = ( 0.0000000 0.4204545 -0.0000000), wk = 0.0027100 k( 39) = ( 0.0000000 0.4318182 -0.0000000), wk = 0.0027100 k( 40) = ( 0.0000000 0.4431818 -0.0000000), wk = 0.0027100 k( 41) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0027100 k( 42) = ( 0.0000000 0.4659091 -0.0000000), wk = 0.0027100 k( 43) = ( 0.0000000 0.4772727 -0.0000000), wk = 0.0027100 k( 44) = ( 0.0000000 0.4886364 -0.0000000), wk = 0.0027100 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 46) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 47) = ( 0.0113636 0.5000000 -0.0000000), wk = 0.0027100 k( 48) = ( 0.0227273 0.5000000 -0.0000000), wk = 0.0027100 k( 49) = ( 0.0340909 0.5000000 -0.0000000), wk = 0.0027100 k( 50) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0027100 k( 51) = ( 0.0568182 0.5000000 -0.0000000), wk = 0.0027100 k( 52) = ( 0.0681818 0.5000000 -0.0000000), wk = 0.0027100 k( 53) = ( 0.0795455 0.5000000 -0.0000000), wk = 0.0027100 k( 54) = ( 0.0909091 0.5000000 -0.0000000), wk = 0.0027100 k( 55) = ( 0.1022727 0.5000000 -0.0000000), wk = 0.0027100 k( 56) = ( 0.1136364 0.5000000 -0.0000000), wk = 0.0027100 k( 57) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0027100 k( 58) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0027100 k( 59) = ( 0.1477273 0.5000000 -0.0000000), wk = 0.0027100 k( 60) = ( 0.1590909 0.5000000 -0.0000000), wk = 0.0027100 k( 61) = ( 0.1704546 0.5000000 -0.0000000), wk = 0.0027100 k( 62) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0027100 k( 63) = ( 0.1931818 0.5000000 -0.0000000), wk = 0.0027100 k( 64) = ( 0.2045454 0.5000000 -0.0000000), wk = 0.0027100 k( 65) = ( 0.2159091 0.5000000 -0.0000000), wk = 0.0027100 k( 66) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0027100 k( 67) = ( 0.2386364 0.5000000 -0.0000000), wk = 0.0027100 k( 68) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0027100 k( 69) = ( 0.2613636 0.5000000 -0.0000000), wk = 0.0027100 k( 70) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0027100 k( 71) = ( 0.2840909 0.5000000 -0.0000000), wk = 0.0027100 k( 72) = ( 0.2954545 0.5000000 -0.0000000), wk = 0.0027100 k( 73) = ( 0.3068182 0.5000000 -0.0000000), wk = 0.0027100 k( 74) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0027100 k( 75) = ( 0.3295455 0.5000000 -0.0000000), wk = 0.0027100 k( 76) = ( 0.3409091 0.5000000 -0.0000000), wk = 0.0027100 k( 77) = ( 0.3522727 0.5000000 -0.0000000), wk = 0.0027100 k( 78) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0027100 k( 79) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0027100 k( 80) = ( 0.3863636 0.5000000 -0.0000000), wk = 0.0027100 k( 81) = ( 0.3977273 0.5000000 -0.0000000), wk = 0.0027100 k( 82) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0027100 k( 83) = ( 0.4204545 0.5000000 -0.0000000), wk = 0.0027100 k( 84) = ( 0.4318182 0.5000000 -0.0000000), wk = 0.0027100 k( 85) = ( 0.4431818 0.5000000 -0.0000000), wk = 0.0027100 k( 86) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0027100 k( 87) = ( 0.4659091 0.5000000 -0.0000000), wk = 0.0027100 k( 88) = ( 0.4772727 0.5000000 -0.0000000), wk = 0.0027100 k( 89) = ( 0.4886364 0.5000000 -0.0000000), wk = 0.0027100 k( 90) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027100 k( 91) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027100 k( 92) = ( 0.4919355 0.4919355 -0.0000000), wk = 0.0027100 k( 93) = ( 0.4838710 0.4838710 -0.0000000), wk = 0.0027100 k( 94) = ( 0.4758064 0.4758064 -0.0000000), wk = 0.0027100 k( 95) = ( 0.4677419 0.4677419 -0.0000000), wk = 0.0027100 k( 96) = ( 0.4596774 0.4596774 -0.0000000), wk = 0.0027100 k( 97) = ( 0.4516129 0.4516129 -0.0000000), wk = 0.0027100 k( 98) = ( 0.4435484 0.4435484 -0.0000000), wk = 0.0027100 k( 99) = ( 0.4354839 0.4354839 -0.0000000), wk = 0.0027100 k( 100) = ( 0.4274193 0.4274193 -0.0000000), wk = 0.0027100 k( 101) = ( 0.4193548 0.4193548 -0.0000000), wk = 0.0027100 k( 102) = ( 0.4112903 0.4112903 -0.0000000), wk = 0.0027100 k( 103) = ( 0.4032258 0.4032258 -0.0000000), wk = 0.0027100 k( 104) = ( 0.3951613 0.3951613 -0.0000000), wk = 0.0027100 k( 105) = ( 0.3870968 0.3870968 -0.0000000), wk = 0.0027100 k( 106) = ( 0.3790323 0.3790323 -0.0000000), wk = 0.0027100 k( 107) = ( 0.3709677 0.3709677 -0.0000000), wk = 0.0027100 k( 108) = ( 0.3629032 0.3629032 -0.0000000), wk = 0.0027100 k( 109) = ( 0.3548387 0.3548387 -0.0000000), wk = 0.0027100 k( 110) = ( 0.3467742 0.3467742 -0.0000000), wk = 0.0027100 k( 111) = ( 0.3387097 0.3387097 -0.0000000), wk = 0.0027100 k( 112) = ( 0.3306452 0.3306452 -0.0000000), wk = 0.0027100 k( 113) = ( 0.3225807 0.3225806 -0.0000000), wk = 0.0027100 k( 114) = ( 0.3145161 0.3145161 -0.0000000), wk = 0.0027100 k( 115) = ( 0.3064516 0.3064516 -0.0000000), wk = 0.0027100 k( 116) = ( 0.2983871 0.2983871 -0.0000000), wk = 0.0027100 k( 117) = ( 0.2903226 0.2903226 -0.0000000), wk = 0.0027100 k( 118) = ( 0.2822581 0.2822581 -0.0000000), wk = 0.0027100 k( 119) = ( 0.2741936 0.2741936 -0.0000000), wk = 0.0027100 k( 120) = ( 0.2661290 0.2661290 -0.0000000), wk = 0.0027100 k( 121) = ( 0.2580645 0.2580645 -0.0000000), wk = 0.0027100 k( 122) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0027100 k( 123) = ( 0.2419355 0.2419355 -0.0000000), wk = 0.0027100 k( 124) = ( 0.2338710 0.2338710 -0.0000000), wk = 0.0027100 k( 125) = ( 0.2258064 0.2258064 -0.0000000), wk = 0.0027100 k( 126) = ( 0.2177419 0.2177419 -0.0000000), wk = 0.0027100 k( 127) = ( 0.2096774 0.2096774 -0.0000000), wk = 0.0027100 k( 128) = ( 0.2016129 0.2016129 -0.0000000), wk = 0.0027100 k( 129) = ( 0.1935484 0.1935484 -0.0000000), wk = 0.0027100 k( 130) = ( 0.1854839 0.1854839 -0.0000000), wk = 0.0027100 k( 131) = ( 0.1774194 0.1774193 -0.0000000), wk = 0.0027100 k( 132) = ( 0.1693548 0.1693548 -0.0000000), wk = 0.0027100 k( 133) = ( 0.1612903 0.1612903 -0.0000000), wk = 0.0027100 k( 134) = ( 0.1532258 0.1532258 -0.0000000), wk = 0.0027100 k( 135) = ( 0.1451613 0.1451613 -0.0000000), wk = 0.0027100 k( 136) = ( 0.1370968 0.1370968 -0.0000000), wk = 0.0027100 k( 137) = ( 0.1290323 0.1290323 -0.0000000), wk = 0.0027100 k( 138) = ( 0.1209677 0.1209677 -0.0000000), wk = 0.0027100 k( 139) = ( 0.1129032 0.1129032 -0.0000000), wk = 0.0027100 k( 140) = ( 0.1048387 0.1048387 -0.0000000), wk = 0.0027100 k( 141) = ( 0.0967742 0.0967742 -0.0000000), wk = 0.0027100 k( 142) = ( 0.0887097 0.0887097 -0.0000000), wk = 0.0027100 k( 143) = ( 0.0806452 0.0806452 -0.0000000), wk = 0.0027100 k( 144) = ( 0.0725806 0.0725806 -0.0000000), wk = 0.0027100 k( 145) = ( 0.0645161 0.0645161 -0.0000000), wk = 0.0027100 k( 146) = ( 0.0564516 0.0564516 -0.0000000), wk = 0.0027100 k( 147) = ( 0.0483871 0.0483871 -0.0000000), wk = 0.0027100 k( 148) = ( 0.0403226 0.0403226 -0.0000000), wk = 0.0027100 k( 149) = ( 0.0322581 0.0322581 -0.0000000), wk = 0.0027100 k( 150) = ( 0.0241936 0.0241935 -0.0000000), wk = 0.0027100 k( 151) = ( 0.0161290 0.0161290 -0.0000000), wk = 0.0027100 k( 152) = ( 0.0080645 0.0080645 -0.0000000), wk = 0.0027100 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 155) = ( 0.0000000 0.0000000 0.0113044), wk = 0.0027100 k( 156) = ( 0.0000000 0.0000000 0.0226088), wk = 0.0027100 k( 157) = ( 0.0000000 0.0000000 0.0339132), wk = 0.0027100 k( 158) = ( 0.0000000 0.0000000 0.0452176), wk = 0.0027100 k( 159) = ( 0.0000000 0.0000000 0.0565220), wk = 0.0027100 k( 160) = ( 0.0000000 0.0000000 0.0678264), wk = 0.0027100 k( 161) = ( 0.0000000 0.0000000 0.0791308), wk = 0.0027100 k( 162) = ( 0.0000000 0.0000000 0.0904352), wk = 0.0027100 k( 163) = ( 0.0000000 0.0000000 0.1017396), wk = 0.0027100 k( 164) = ( 0.0000000 0.0000000 0.1130440), wk = 0.0027100 k( 165) = ( 0.0000000 0.0000000 0.1243484), wk = 0.0027100 k( 166) = ( 0.0000000 0.0000000 0.1356528), wk = 0.0027100 k( 167) = ( 0.0000000 0.0000000 0.1469572), wk = 0.0027100 k( 168) = ( 0.0000000 0.0000000 0.1582616), wk = 0.0027100 k( 169) = ( 0.0000000 0.0000000 0.1695660), wk = 0.0027100 k( 170) = ( 0.0000000 0.0000000 0.1808704), wk = 0.0027100 k( 171) = ( 0.0000000 0.0000000 0.1921748), wk = 0.0027100 k( 172) = ( 0.0000000 0.0000000 0.2034792), wk = 0.0027100 k( 173) = ( 0.0000000 0.0000000 0.2147836), wk = 0.0027100 k( 174) = ( 0.0000000 0.0000000 0.2260880), wk = 0.0027100 k( 175) = ( 0.0000000 0.0000000 0.2260880), wk = 0.0027100 k( 176) = ( 0.0000000 0.0113636 0.2260880), wk = 0.0027100 k( 177) = ( 0.0000000 0.0227273 0.2260880), wk = 0.0027100 k( 178) = ( 0.0000000 0.0340909 0.2260880), wk = 0.0027100 k( 179) = ( 0.0000000 0.0454546 0.2260880), wk = 0.0027100 k( 180) = ( 0.0000000 0.0568182 0.2260880), wk = 0.0027100 k( 181) = ( 0.0000000 0.0681818 0.2260880), wk = 0.0027100 k( 182) = ( 0.0000000 0.0795455 0.2260880), wk = 0.0027100 k( 183) = ( 0.0000000 0.0909091 0.2260880), wk = 0.0027100 k( 184) = ( 0.0000000 0.1022727 0.2260880), wk = 0.0027100 k( 185) = ( 0.0000000 0.1136364 0.2260880), wk = 0.0027100 k( 186) = ( 0.0000000 0.1250000 0.2260880), wk = 0.0027100 k( 187) = ( 0.0000000 0.1363636 0.2260880), wk = 0.0027100 k( 188) = ( 0.0000000 0.1477273 0.2260880), wk = 0.0027100 k( 189) = ( 0.0000000 0.1590909 0.2260880), wk = 0.0027100 k( 190) = ( 0.0000000 0.1704546 0.2260880), wk = 0.0027100 k( 191) = ( 0.0000000 0.1818182 0.2260880), wk = 0.0027100 k( 192) = ( 0.0000000 0.1931818 0.2260880), wk = 0.0027100 k( 193) = ( 0.0000000 0.2045454 0.2260880), wk = 0.0027100 k( 194) = ( 0.0000000 0.2159091 0.2260880), wk = 0.0027100 k( 195) = ( 0.0000000 0.2272727 0.2260880), wk = 0.0027100 k( 196) = ( 0.0000000 0.2386364 0.2260880), wk = 0.0027100 k( 197) = ( 0.0000000 0.2500000 0.2260880), wk = 0.0027100 k( 198) = ( 0.0000000 0.2613636 0.2260880), wk = 0.0027100 k( 199) = ( 0.0000000 0.2727273 0.2260880), wk = 0.0027100 k( 200) = ( 0.0000000 0.2840909 0.2260880), wk = 0.0027100 k( 201) = ( 0.0000000 0.2954545 0.2260880), wk = 0.0027100 k( 202) = ( 0.0000000 0.3068182 0.2260880), wk = 0.0027100 k( 203) = ( 0.0000000 0.3181818 0.2260880), wk = 0.0027100 k( 204) = ( 0.0000000 0.3295455 0.2260880), wk = 0.0027100 k( 205) = ( 0.0000000 0.3409091 0.2260880), wk = 0.0027100 k( 206) = ( 0.0000000 0.3522727 0.2260880), wk = 0.0027100 k( 207) = ( 0.0000000 0.3636364 0.2260880), wk = 0.0027100 k( 208) = ( 0.0000000 0.3750000 0.2260880), wk = 0.0027100 k( 209) = ( 0.0000000 0.3863636 0.2260880), wk = 0.0027100 k( 210) = ( 0.0000000 0.3977273 0.2260880), wk = 0.0027100 k( 211) = ( 0.0000000 0.4090909 0.2260880), wk = 0.0027100 k( 212) = ( 0.0000000 0.4204545 0.2260880), wk = 0.0027100 k( 213) = ( 0.0000000 0.4318182 0.2260880), wk = 0.0027100 k( 214) = ( 0.0000000 0.4431818 0.2260880), wk = 0.0027100 k( 215) = ( 0.0000000 0.4545455 0.2260880), wk = 0.0027100 k( 216) = ( 0.0000000 0.4659091 0.2260880), wk = 0.0027100 k( 217) = ( 0.0000000 0.4772727 0.2260880), wk = 0.0027100 k( 218) = ( 0.0000000 0.4886364 0.2260880), wk = 0.0027100 k( 219) = ( 0.0000000 0.5000000 0.2260880), wk = 0.0027100 k( 220) = ( 0.0000000 0.5000000 0.2260880), wk = 0.0027100 k( 221) = ( 0.0113636 0.5000000 0.2260880), wk = 0.0027100 k( 222) = ( 0.0227273 0.5000000 0.2260880), wk = 0.0027100 k( 223) = ( 0.0340909 0.5000000 0.2260880), wk = 0.0027100 k( 224) = ( 0.0454546 0.5000000 0.2260880), wk = 0.0027100 k( 225) = ( 0.0568182 0.5000000 0.2260880), wk = 0.0027100 k( 226) = ( 0.0681818 0.5000000 0.2260880), wk = 0.0027100 k( 227) = ( 0.0795455 0.5000000 0.2260880), wk = 0.0027100 k( 228) = ( 0.0909091 0.5000000 0.2260880), wk = 0.0027100 k( 229) = ( 0.1022727 0.5000000 0.2260880), wk = 0.0027100 k( 230) = ( 0.1136364 0.5000000 0.2260880), wk = 0.0027100 k( 231) = ( 0.1250000 0.5000000 0.2260880), wk = 0.0027100 k( 232) = ( 0.1363636 0.5000000 0.2260880), wk = 0.0027100 k( 233) = ( 0.1477273 0.5000000 0.2260880), wk = 0.0027100 k( 234) = ( 0.1590909 0.5000000 0.2260880), wk = 0.0027100 k( 235) = ( 0.1704546 0.5000000 0.2260880), wk = 0.0027100 k( 236) = ( 0.1818182 0.5000000 0.2260880), wk = 0.0027100 k( 237) = ( 0.1931818 0.5000000 0.2260880), wk = 0.0027100 k( 238) = ( 0.2045454 0.5000000 0.2260880), wk = 0.0027100 k( 239) = ( 0.2159091 0.5000000 0.2260880), wk = 0.0027100 k( 240) = ( 0.2272727 0.5000000 0.2260880), wk = 0.0027100 k( 241) = ( 0.2386364 0.5000000 0.2260880), wk = 0.0027100 k( 242) = ( 0.2500000 0.5000000 0.2260880), wk = 0.0027100 k( 243) = ( 0.2613636 0.5000000 0.2260880), wk = 0.0027100 k( 244) = ( 0.2727273 0.5000000 0.2260880), wk = 0.0027100 k( 245) = ( 0.2840909 0.5000000 0.2260880), wk = 0.0027100 k( 246) = ( 0.2954545 0.5000000 0.2260880), wk = 0.0027100 k( 247) = ( 0.3068182 0.5000000 0.2260880), wk = 0.0027100 k( 248) = ( 0.3181818 0.5000000 0.2260880), wk = 0.0027100 k( 249) = ( 0.3295455 0.5000000 0.2260880), wk = 0.0027100 k( 250) = ( 0.3409091 0.5000000 0.2260880), wk = 0.0027100 k( 251) = ( 0.3522727 0.5000000 0.2260880), wk = 0.0027100 k( 252) = ( 0.3636364 0.5000000 0.2260880), wk = 0.0027100 k( 253) = ( 0.3750000 0.5000000 0.2260880), wk = 0.0027100 k( 254) = ( 0.3863636 0.5000000 0.2260880), wk = 0.0027100 k( 255) = ( 0.3977273 0.5000000 0.2260880), wk = 0.0027100 k( 256) = ( 0.4090909 0.5000000 0.2260880), wk = 0.0027100 k( 257) = ( 0.4204545 0.5000000 0.2260880), wk = 0.0027100 k( 258) = ( 0.4318182 0.5000000 0.2260880), wk = 0.0027100 k( 259) = ( 0.4431818 0.5000000 0.2260880), wk = 0.0027100 k( 260) = ( 0.4545455 0.5000000 0.2260880), wk = 0.0027100 k( 261) = ( 0.4659091 0.5000000 0.2260880), wk = 0.0027100 k( 262) = ( 0.4772727 0.5000000 0.2260880), wk = 0.0027100 k( 263) = ( 0.4886364 0.5000000 0.2260880), wk = 0.0027100 k( 264) = ( 0.5000000 0.5000000 0.2260880), wk = 0.0027100 k( 265) = ( 0.5000000 0.5000000 0.2260880), wk = 0.0027100 k( 266) = ( 0.4919355 0.4919355 0.2260880), wk = 0.0027100 k( 267) = ( 0.4838710 0.4838710 0.2260880), wk = 0.0027100 k( 268) = ( 0.4758064 0.4758064 0.2260880), wk = 0.0027100 k( 269) = ( 0.4677419 0.4677419 0.2260880), wk = 0.0027100 k( 270) = ( 0.4596774 0.4596774 0.2260880), wk = 0.0027100 k( 271) = ( 0.4516129 0.4516129 0.2260880), wk = 0.0027100 k( 272) = ( 0.4435484 0.4435484 0.2260880), wk = 0.0027100 k( 273) = ( 0.4354839 0.4354839 0.2260880), wk = 0.0027100 k( 274) = ( 0.4274193 0.4274193 0.2260880), wk = 0.0027100 k( 275) = ( 0.4193548 0.4193548 0.2260880), wk = 0.0027100 k( 276) = ( 0.4112903 0.4112903 0.2260880), wk = 0.0027100 k( 277) = ( 0.4032258 0.4032258 0.2260880), wk = 0.0027100 k( 278) = ( 0.3951613 0.3951613 0.2260880), wk = 0.0027100 k( 279) = ( 0.3870968 0.3870968 0.2260880), wk = 0.0027100 k( 280) = ( 0.3790323 0.3790323 0.2260880), wk = 0.0027100 k( 281) = ( 0.3709677 0.3709677 0.2260880), wk = 0.0027100 k( 282) = ( 0.3629032 0.3629032 0.2260880), wk = 0.0027100 k( 283) = ( 0.3548387 0.3548387 0.2260880), wk = 0.0027100 k( 284) = ( 0.3467742 0.3467742 0.2260880), wk = 0.0027100 k( 285) = ( 0.3387097 0.3387097 0.2260880), wk = 0.0027100 k( 286) = ( 0.3306452 0.3306452 0.2260880), wk = 0.0027100 k( 287) = ( 0.3225807 0.3225806 0.2260880), wk = 0.0027100 k( 288) = ( 0.3145161 0.3145161 0.2260880), wk = 0.0027100 k( 289) = ( 0.3064516 0.3064516 0.2260880), wk = 0.0027100 k( 290) = ( 0.2983871 0.2983871 0.2260880), wk = 0.0027100 k( 291) = ( 0.2903226 0.2903226 0.2260880), wk = 0.0027100 k( 292) = ( 0.2822581 0.2822581 0.2260880), wk = 0.0027100 k( 293) = ( 0.2741936 0.2741936 0.2260880), wk = 0.0027100 k( 294) = ( 0.2661290 0.2661290 0.2260880), wk = 0.0027100 k( 295) = ( 0.2580645 0.2580645 0.2260880), wk = 0.0027100 k( 296) = ( 0.2500000 0.2500000 0.2260880), wk = 0.0027100 k( 297) = ( 0.2419355 0.2419355 0.2260880), wk = 0.0027100 k( 298) = ( 0.2338710 0.2338710 0.2260880), wk = 0.0027100 k( 299) = ( 0.2258064 0.2258064 0.2260880), wk = 0.0027100 k( 300) = ( 0.2177419 0.2177419 0.2260880), wk = 0.0027100 k( 301) = ( 0.2096774 0.2096774 0.2260880), wk = 0.0027100 k( 302) = ( 0.2016129 0.2016129 0.2260880), wk = 0.0027100 k( 303) = ( 0.1935484 0.1935484 0.2260880), wk = 0.0027100 k( 304) = ( 0.1854839 0.1854839 0.2260880), wk = 0.0027100 k( 305) = ( 0.1774194 0.1774193 0.2260880), wk = 0.0027100 k( 306) = ( 0.1693548 0.1693548 0.2260880), wk = 0.0027100 k( 307) = ( 0.1612903 0.1612903 0.2260880), wk = 0.0027100 k( 308) = ( 0.1532258 0.1532258 0.2260880), wk = 0.0027100 k( 309) = ( 0.1451613 0.1451613 0.2260880), wk = 0.0027100 k( 310) = ( 0.1370968 0.1370968 0.2260880), wk = 0.0027100 k( 311) = ( 0.1290323 0.1290323 0.2260880), wk = 0.0027100 k( 312) = ( 0.1209677 0.1209677 0.2260880), wk = 0.0027100 k( 313) = ( 0.1129032 0.1129032 0.2260880), wk = 0.0027100 k( 314) = ( 0.1048387 0.1048387 0.2260880), wk = 0.0027100 k( 315) = ( 0.0967742 0.0967742 0.2260880), wk = 0.0027100 k( 316) = ( 0.0887097 0.0887097 0.2260880), wk = 0.0027100 k( 317) = ( 0.0806452 0.0806452 0.2260880), wk = 0.0027100 k( 318) = ( 0.0725806 0.0725806 0.2260880), wk = 0.0027100 k( 319) = ( 0.0645161 0.0645161 0.2260880), wk = 0.0027100 k( 320) = ( 0.0564516 0.0564516 0.2260880), wk = 0.0027100 k( 321) = ( 0.0483871 0.0483871 0.2260880), wk = 0.0027100 k( 322) = ( 0.0403226 0.0403226 0.2260880), wk = 0.0027100 k( 323) = ( 0.0322581 0.0322581 0.2260880), wk = 0.0027100 k( 324) = ( 0.0241936 0.0241935 0.2260880), wk = 0.0027100 k( 325) = ( 0.0161290 0.0161290 0.2260880), wk = 0.0027100 k( 326) = ( 0.0080645 0.0080645 0.2260880), wk = 0.0027100 k( 327) = ( 0.0000000 0.0000000 0.2260880), wk = 0.0027100 k( 328) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 329) = ( 0.0000000 0.5000000 0.0113044), wk = 0.0027100 k( 330) = ( 0.0000000 0.5000000 0.0226088), wk = 0.0027100 k( 331) = ( 0.0000000 0.5000000 0.0339132), wk = 0.0027100 k( 332) = ( 0.0000000 0.5000000 0.0452176), wk = 0.0027100 k( 333) = ( 0.0000000 0.5000000 0.0565220), wk = 0.0027100 k( 334) = ( 0.0000000 0.5000000 0.0678264), wk = 0.0027100 k( 335) = ( 0.0000000 0.5000000 0.0791308), wk = 0.0027100 k( 336) = ( 0.0000000 0.5000000 0.0904352), wk = 0.0027100 k( 337) = ( 0.0000000 0.5000000 0.1017396), wk = 0.0027100 k( 338) = ( 0.0000000 0.5000000 0.1130440), wk = 0.0027100 k( 339) = ( 0.0000000 0.5000000 0.1243484), wk = 0.0027100 k( 340) = ( 0.0000000 0.5000000 0.1356528), wk = 0.0027100 k( 341) = ( 0.0000000 0.5000000 0.1469572), wk = 0.0027100 k( 342) = ( 0.0000000 0.5000000 0.1582616), wk = 0.0027100 k( 343) = ( 0.0000000 0.5000000 0.1695660), wk = 0.0027100 k( 344) = ( 0.0000000 0.5000000 0.1808704), wk = 0.0027100 k( 345) = ( 0.0000000 0.5000000 0.1921748), wk = 0.0027100 k( 346) = ( 0.0000000 0.5000000 0.2034792), wk = 0.0027100 k( 347) = ( 0.0000000 0.5000000 0.2147836), wk = 0.0027100 k( 348) = ( 0.0000000 0.5000000 0.2260880), wk = 0.0027100 k( 349) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027100 k( 350) = ( 0.5000000 0.5000000 0.0113044), wk = 0.0027100 k( 351) = ( 0.5000000 0.5000000 0.0226088), wk = 0.0027100 k( 352) = ( 0.5000000 0.5000000 0.0339132), wk = 0.0027100 k( 353) = ( 0.5000000 0.5000000 0.0452176), wk = 0.0027100 k( 354) = ( 0.5000000 0.5000000 0.0565220), wk = 0.0027100 k( 355) = ( 0.5000000 0.5000000 0.0678264), wk = 0.0027100 k( 356) = ( 0.5000000 0.5000000 0.0791308), wk = 0.0027100 k( 357) = ( 0.5000000 0.5000000 0.0904352), wk = 0.0027100 k( 358) = ( 0.5000000 0.5000000 0.1017396), wk = 0.0027100 k( 359) = ( 0.5000000 0.5000000 0.1130440), wk = 0.0027100 k( 360) = ( 0.5000000 0.5000000 0.1243484), wk = 0.0027100 k( 361) = ( 0.5000000 0.5000000 0.1356528), wk = 0.0027100 k( 362) = ( 0.5000000 0.5000000 0.1469572), wk = 0.0027100 k( 363) = ( 0.5000000 0.5000000 0.1582616), wk = 0.0027100 k( 364) = ( 0.5000000 0.5000000 0.1695660), wk = 0.0027100 k( 365) = ( 0.5000000 0.5000000 0.1808704), wk = 0.0027100 k( 366) = ( 0.5000000 0.5000000 0.1921748), wk = 0.0027100 k( 367) = ( 0.5000000 0.5000000 0.2034792), wk = 0.0027100 k( 368) = ( 0.5000000 0.5000000 0.2147836), wk = 0.0027100 k( 369) = ( 0.5000000 0.5000000 0.2260880), wk = 0.0027100 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 2) = ( 0.0000000 0.0113636 0.0000000), wk = 0.0027100 k( 3) = ( 0.0000000 0.0227273 0.0000000), wk = 0.0027100 k( 4) = ( 0.0000000 0.0340909 0.0000000), wk = 0.0027100 k( 5) = ( 0.0000000 0.0454546 0.0000000), wk = 0.0027100 k( 6) = ( 0.0000000 0.0568182 0.0000000), wk = 0.0027100 k( 7) = ( 0.0000000 0.0681818 0.0000000), wk = 0.0027100 k( 8) = ( 0.0000000 0.0795455 -0.0000000), wk = 0.0027100 k( 9) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0027100 k( 10) = ( 0.0000000 0.1022727 -0.0000000), wk = 0.0027100 k( 11) = ( 0.0000000 0.1136364 0.0000000), wk = 0.0027100 k( 12) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0027100 k( 13) = ( 0.0000000 0.1363636 0.0000000), wk = 0.0027100 k( 14) = ( 0.0000000 0.1477273 -0.0000000), wk = 0.0027100 k( 15) = ( 0.0000000 0.1590909 -0.0000000), wk = 0.0027100 k( 16) = ( 0.0000000 0.1704546 -0.0000000), wk = 0.0027100 k( 17) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0027100 k( 18) = ( 0.0000000 0.1931818 -0.0000000), wk = 0.0027100 k( 19) = ( 0.0000000 0.2045454 0.0000000), wk = 0.0027100 k( 20) = ( 0.0000000 0.2159091 0.0000000), wk = 0.0027100 k( 21) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0027100 k( 22) = ( 0.0000000 0.2386364 0.0000000), wk = 0.0027100 k( 23) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0027100 k( 24) = ( 0.0000000 0.2613636 -0.0000000), wk = 0.0027100 k( 25) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0027100 k( 26) = ( 0.0000000 0.2840909 -0.0000000), wk = 0.0027100 k( 27) = ( 0.0000000 0.2954545 -0.0000000), wk = 0.0027100 k( 28) = ( 0.0000000 0.3068182 0.0000000), wk = 0.0027100 k( 29) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0027100 k( 30) = ( 0.0000000 0.3295455 0.0000000), wk = 0.0027100 k( 31) = ( 0.0000000 0.3409091 0.0000000), wk = 0.0027100 k( 32) = ( 0.0000000 0.3522727 -0.0000000), wk = 0.0027100 k( 33) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0027100 k( 34) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0027100 k( 35) = ( 0.0000000 0.3863636 -0.0000000), wk = 0.0027100 k( 36) = ( 0.0000000 0.3977273 0.0000000), wk = 0.0027100 k( 37) = ( 0.0000000 0.4090909 0.0000000), wk = 0.0027100 k( 38) = ( 0.0000000 0.4204545 -0.0000000), wk = 0.0027100 k( 39) = ( 0.0000000 0.4318182 0.0000000), wk = 0.0027100 k( 40) = ( 0.0000000 0.4431818 -0.0000000), wk = 0.0027100 k( 41) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0027100 k( 42) = ( 0.0000000 0.4659091 -0.0000000), wk = 0.0027100 k( 43) = ( 0.0000000 0.4772727 -0.0000000), wk = 0.0027100 k( 44) = ( 0.0000000 0.4886364 -0.0000000), wk = 0.0027100 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 46) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 47) = ( 0.0113636 0.5000000 -0.0000000), wk = 0.0027100 k( 48) = ( 0.0227273 0.5000000 -0.0000000), wk = 0.0027100 k( 49) = ( 0.0340909 0.5000000 -0.0000000), wk = 0.0027100 k( 50) = ( 0.0454546 0.5000000 0.0000000), wk = 0.0027100 k( 51) = ( 0.0568182 0.5000000 0.0000000), wk = 0.0027100 k( 52) = ( 0.0681818 0.5000000 -0.0000000), wk = 0.0027100 k( 53) = ( 0.0795455 0.5000000 0.0000000), wk = 0.0027100 k( 54) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0027100 k( 55) = ( 0.1022727 0.5000000 0.0000000), wk = 0.0027100 k( 56) = ( 0.1136364 0.5000000 0.0000000), wk = 0.0027100 k( 57) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0027100 k( 58) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0027100 k( 59) = ( 0.1477273 0.5000000 -0.0000000), wk = 0.0027100 k( 60) = ( 0.1590909 0.5000000 -0.0000000), wk = 0.0027100 k( 61) = ( 0.1704546 0.5000000 0.0000000), wk = 0.0027100 k( 62) = ( 0.1818182 0.5000000 0.0000000), wk = 0.0027100 k( 63) = ( 0.1931818 0.5000000 0.0000000), wk = 0.0027100 k( 64) = ( 0.2045454 0.5000000 0.0000000), wk = 0.0027100 k( 65) = ( 0.2159091 0.5000000 -0.0000000), wk = 0.0027100 k( 66) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0027100 k( 67) = ( 0.2386364 0.5000000 0.0000000), wk = 0.0027100 k( 68) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0027100 k( 69) = ( 0.2613636 0.5000000 0.0000000), wk = 0.0027100 k( 70) = ( 0.2727273 0.5000000 0.0000000), wk = 0.0027100 k( 71) = ( 0.2840909 0.5000000 -0.0000000), wk = 0.0027100 k( 72) = ( 0.2954545 0.5000000 -0.0000000), wk = 0.0027100 k( 73) = ( 0.3068182 0.5000000 -0.0000000), wk = 0.0027100 k( 74) = ( 0.3181818 0.5000000 0.0000000), wk = 0.0027100 k( 75) = ( 0.3295455 0.5000000 -0.0000000), wk = 0.0027100 k( 76) = ( 0.3409091 0.5000000 0.0000000), wk = 0.0027100 k( 77) = ( 0.3522727 0.5000000 -0.0000000), wk = 0.0027100 k( 78) = ( 0.3636364 0.5000000 0.0000000), wk = 0.0027100 k( 79) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0027100 k( 80) = ( 0.3863636 0.5000000 -0.0000000), wk = 0.0027100 k( 81) = ( 0.3977273 0.5000000 -0.0000000), wk = 0.0027100 k( 82) = ( 0.4090909 0.5000000 0.0000000), wk = 0.0027100 k( 83) = ( 0.4204545 0.5000000 -0.0000000), wk = 0.0027100 k( 84) = ( 0.4318182 0.5000000 0.0000000), wk = 0.0027100 k( 85) = ( 0.4431818 0.5000000 -0.0000000), wk = 0.0027100 k( 86) = ( 0.4545455 0.5000000 0.0000000), wk = 0.0027100 k( 87) = ( 0.4659091 0.5000000 -0.0000000), wk = 0.0027100 k( 88) = ( 0.4772727 0.5000000 -0.0000000), wk = 0.0027100 k( 89) = ( 0.4886364 0.5000000 0.0000000), wk = 0.0027100 k( 90) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027100 k( 91) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027100 k( 92) = ( 0.4919355 0.4919355 0.0000000), wk = 0.0027100 k( 93) = ( 0.4838710 0.4838710 0.0000000), wk = 0.0027100 k( 94) = ( 0.4758064 0.4758064 -0.0000000), wk = 0.0027100 k( 95) = ( 0.4677419 0.4677419 0.0000000), wk = 0.0027100 k( 96) = ( 0.4596774 0.4596774 0.0000000), wk = 0.0027100 k( 97) = ( 0.4516129 0.4516129 -0.0000000), wk = 0.0027100 k( 98) = ( 0.4435484 0.4435484 -0.0000000), wk = 0.0027100 k( 99) = ( 0.4354839 0.4354839 -0.0000000), wk = 0.0027100 k( 100) = ( 0.4274193 0.4274193 -0.0000000), wk = 0.0027100 k( 101) = ( 0.4193548 0.4193548 -0.0000000), wk = 0.0027100 k( 102) = ( 0.4112903 0.4112903 0.0000000), wk = 0.0027100 k( 103) = ( 0.4032258 0.4032258 -0.0000000), wk = 0.0027100 k( 104) = ( 0.3951613 0.3951613 -0.0000000), wk = 0.0027100 k( 105) = ( 0.3870968 0.3870968 0.0000000), wk = 0.0027100 k( 106) = ( 0.3790323 0.3790323 -0.0000000), wk = 0.0027100 k( 107) = ( 0.3709677 0.3709677 -0.0000000), wk = 0.0027100 k( 108) = ( 0.3629032 0.3629032 -0.0000000), wk = 0.0027100 k( 109) = ( 0.3548387 0.3548387 -0.0000000), wk = 0.0027100 k( 110) = ( 0.3467742 0.3467742 0.0000000), wk = 0.0027100 k( 111) = ( 0.3387097 0.3387097 -0.0000000), wk = 0.0027100 k( 112) = ( 0.3306452 0.3306452 -0.0000000), wk = 0.0027100 k( 113) = ( 0.3225807 0.3225807 -0.0000000), wk = 0.0027100 k( 114) = ( 0.3145161 0.3145161 0.0000000), wk = 0.0027100 k( 115) = ( 0.3064516 0.3064516 -0.0000000), wk = 0.0027100 k( 116) = ( 0.2983871 0.2983871 -0.0000000), wk = 0.0027100 k( 117) = ( 0.2903226 0.2903226 -0.0000000), wk = 0.0027100 k( 118) = ( 0.2822581 0.2822581 -0.0000000), wk = 0.0027100 k( 119) = ( 0.2741936 0.2741936 0.0000000), wk = 0.0027100 k( 120) = ( 0.2661290 0.2661290 -0.0000000), wk = 0.0027100 k( 121) = ( 0.2580645 0.2580645 0.0000000), wk = 0.0027100 k( 122) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0027100 k( 123) = ( 0.2419355 0.2419355 0.0000000), wk = 0.0027100 k( 124) = ( 0.2338710 0.2338710 0.0000000), wk = 0.0027100 k( 125) = ( 0.2258064 0.2258064 -0.0000000), wk = 0.0027100 k( 126) = ( 0.2177419 0.2177419 0.0000000), wk = 0.0027100 k( 127) = ( 0.2096774 0.2096774 -0.0000000), wk = 0.0027100 k( 128) = ( 0.2016129 0.2016129 -0.0000000), wk = 0.0027100 k( 129) = ( 0.1935484 0.1935484 0.0000000), wk = 0.0027100 k( 130) = ( 0.1854839 0.1854839 -0.0000000), wk = 0.0027100 k( 131) = ( 0.1774194 0.1774194 -0.0000000), wk = 0.0027100 k( 132) = ( 0.1693548 0.1693548 -0.0000000), wk = 0.0027100 k( 133) = ( 0.1612903 0.1612903 -0.0000000), wk = 0.0027100 k( 134) = ( 0.1532258 0.1532258 -0.0000000), wk = 0.0027100 k( 135) = ( 0.1451613 0.1451613 -0.0000000), wk = 0.0027100 k( 136) = ( 0.1370968 0.1370968 0.0000000), wk = 0.0027100 k( 137) = ( 0.1290323 0.1290323 0.0000000), wk = 0.0027100 k( 138) = ( 0.1209677 0.1209677 0.0000000), wk = 0.0027100 k( 139) = ( 0.1129032 0.1129032 0.0000000), wk = 0.0027100 k( 140) = ( 0.1048387 0.1048387 -0.0000000), wk = 0.0027100 k( 141) = ( 0.0967742 0.0967742 -0.0000000), wk = 0.0027100 k( 142) = ( 0.0887097 0.0887097 -0.0000000), wk = 0.0027100 k( 143) = ( 0.0806452 0.0806452 -0.0000000), wk = 0.0027100 k( 144) = ( 0.0725806 0.0725806 -0.0000000), wk = 0.0027100 k( 145) = ( 0.0645161 0.0645161 0.0000000), wk = 0.0027100 k( 146) = ( 0.0564516 0.0564516 -0.0000000), wk = 0.0027100 k( 147) = ( 0.0483871 0.0483871 -0.0000000), wk = 0.0027100 k( 148) = ( 0.0403226 0.0403226 -0.0000000), wk = 0.0027100 k( 149) = ( 0.0322581 0.0322581 0.0000000), wk = 0.0027100 k( 150) = ( 0.0241936 0.0241936 -0.0000000), wk = 0.0027100 k( 151) = ( 0.0161290 0.0161290 0.0000000), wk = 0.0027100 k( 152) = ( 0.0080645 0.0080645 0.0000000), wk = 0.0027100 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 155) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0027100 k( 156) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0027100 k( 157) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0027100 k( 158) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0027100 k( 159) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0027100 k( 160) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0027100 k( 161) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0027100 k( 162) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0027100 k( 163) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0027100 k( 164) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0027100 k( 165) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0027100 k( 166) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0027100 k( 167) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0027100 k( 168) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0027100 k( 169) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0027100 k( 170) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0027100 k( 171) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0027100 k( 172) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0027100 k( 173) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0027100 k( 174) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027100 k( 175) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027100 k( 176) = ( 0.0000000 0.0113636 0.5000000), wk = 0.0027100 k( 177) = ( 0.0000000 0.0227273 0.5000000), wk = 0.0027100 k( 178) = ( 0.0000000 0.0340909 0.5000000), wk = 0.0027100 k( 179) = ( 0.0000000 0.0454546 0.5000000), wk = 0.0027100 k( 180) = ( 0.0000000 0.0568182 0.5000000), wk = 0.0027100 k( 181) = ( 0.0000000 0.0681818 0.5000000), wk = 0.0027100 k( 182) = ( 0.0000000 0.0795455 0.5000000), wk = 0.0027100 k( 183) = ( 0.0000000 0.0909091 0.5000000), wk = 0.0027100 k( 184) = ( 0.0000000 0.1022727 0.5000000), wk = 0.0027100 k( 185) = ( 0.0000000 0.1136364 0.5000000), wk = 0.0027100 k( 186) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0027100 k( 187) = ( 0.0000000 0.1363636 0.5000000), wk = 0.0027100 k( 188) = ( 0.0000000 0.1477273 0.5000000), wk = 0.0027100 k( 189) = ( 0.0000000 0.1590909 0.5000000), wk = 0.0027100 k( 190) = ( 0.0000000 0.1704546 0.5000000), wk = 0.0027100 k( 191) = ( 0.0000000 0.1818182 0.5000000), wk = 0.0027100 k( 192) = ( 0.0000000 0.1931818 0.5000000), wk = 0.0027100 k( 193) = ( 0.0000000 0.2045454 0.5000000), wk = 0.0027100 k( 194) = ( 0.0000000 0.2159091 0.5000000), wk = 0.0027100 k( 195) = ( 0.0000000 0.2272727 0.5000000), wk = 0.0027100 k( 196) = ( 0.0000000 0.2386364 0.5000000), wk = 0.0027100 k( 197) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0027100 k( 198) = ( 0.0000000 0.2613636 0.5000000), wk = 0.0027100 k( 199) = ( 0.0000000 0.2727273 0.5000000), wk = 0.0027100 k( 200) = ( 0.0000000 0.2840909 0.5000000), wk = 0.0027100 k( 201) = ( 0.0000000 0.2954545 0.5000000), wk = 0.0027100 k( 202) = ( 0.0000000 0.3068182 0.5000000), wk = 0.0027100 k( 203) = ( 0.0000000 0.3181818 0.5000000), wk = 0.0027100 k( 204) = ( 0.0000000 0.3295455 0.5000000), wk = 0.0027100 k( 205) = ( 0.0000000 0.3409091 0.5000000), wk = 0.0027100 k( 206) = ( 0.0000000 0.3522727 0.5000000), wk = 0.0027100 k( 207) = ( 0.0000000 0.3636364 0.5000000), wk = 0.0027100 k( 208) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0027100 k( 209) = ( 0.0000000 0.3863636 0.5000000), wk = 0.0027100 k( 210) = ( 0.0000000 0.3977273 0.5000000), wk = 0.0027100 k( 211) = ( 0.0000000 0.4090909 0.5000000), wk = 0.0027100 k( 212) = ( 0.0000000 0.4204545 0.5000000), wk = 0.0027100 k( 213) = ( 0.0000000 0.4318182 0.5000000), wk = 0.0027100 k( 214) = ( 0.0000000 0.4431818 0.5000000), wk = 0.0027100 k( 215) = ( 0.0000000 0.4545455 0.5000000), wk = 0.0027100 k( 216) = ( 0.0000000 0.4659091 0.5000000), wk = 0.0027100 k( 217) = ( 0.0000000 0.4772727 0.5000000), wk = 0.0027100 k( 218) = ( 0.0000000 0.4886364 0.5000000), wk = 0.0027100 k( 219) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027100 k( 220) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027100 k( 221) = ( 0.0113636 0.5000000 0.5000000), wk = 0.0027100 k( 222) = ( 0.0227273 0.5000000 0.5000000), wk = 0.0027100 k( 223) = ( 0.0340909 0.5000000 0.5000000), wk = 0.0027100 k( 224) = ( 0.0454546 0.5000000 0.5000000), wk = 0.0027100 k( 225) = ( 0.0568182 0.5000000 0.5000000), wk = 0.0027100 k( 226) = ( 0.0681818 0.5000000 0.5000000), wk = 0.0027100 k( 227) = ( 0.0795455 0.5000000 0.5000000), wk = 0.0027100 k( 228) = ( 0.0909091 0.5000000 0.5000000), wk = 0.0027100 k( 229) = ( 0.1022727 0.5000000 0.5000000), wk = 0.0027100 k( 230) = ( 0.1136364 0.5000000 0.5000000), wk = 0.0027100 k( 231) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0027100 k( 232) = ( 0.1363636 0.5000000 0.5000000), wk = 0.0027100 k( 233) = ( 0.1477273 0.5000000 0.5000000), wk = 0.0027100 k( 234) = ( 0.1590909 0.5000000 0.5000000), wk = 0.0027100 k( 235) = ( 0.1704546 0.5000000 0.5000000), wk = 0.0027100 k( 236) = ( 0.1818182 0.5000000 0.5000000), wk = 0.0027100 k( 237) = ( 0.1931818 0.5000000 0.5000000), wk = 0.0027100 k( 238) = ( 0.2045454 0.5000000 0.5000000), wk = 0.0027100 k( 239) = ( 0.2159091 0.5000000 0.5000000), wk = 0.0027100 k( 240) = ( 0.2272727 0.5000000 0.5000000), wk = 0.0027100 k( 241) = ( 0.2386364 0.5000000 0.5000000), wk = 0.0027100 k( 242) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0027100 k( 243) = ( 0.2613636 0.5000000 0.5000000), wk = 0.0027100 k( 244) = ( 0.2727273 0.5000000 0.5000000), wk = 0.0027100 k( 245) = ( 0.2840909 0.5000000 0.5000000), wk = 0.0027100 k( 246) = ( 0.2954545 0.5000000 0.5000000), wk = 0.0027100 k( 247) = ( 0.3068182 0.5000000 0.5000000), wk = 0.0027100 k( 248) = ( 0.3181818 0.5000000 0.5000000), wk = 0.0027100 k( 249) = ( 0.3295455 0.5000000 0.5000000), wk = 0.0027100 k( 250) = ( 0.3409091 0.5000000 0.5000000), wk = 0.0027100 k( 251) = ( 0.3522727 0.5000000 0.5000000), wk = 0.0027100 k( 252) = ( 0.3636364 0.5000000 0.5000000), wk = 0.0027100 k( 253) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0027100 k( 254) = ( 0.3863636 0.5000000 0.5000000), wk = 0.0027100 k( 255) = ( 0.3977273 0.5000000 0.5000000), wk = 0.0027100 k( 256) = ( 0.4090909 0.5000000 0.5000000), wk = 0.0027100 k( 257) = ( 0.4204545 0.5000000 0.5000000), wk = 0.0027100 k( 258) = ( 0.4318182 0.5000000 0.5000000), wk = 0.0027100 k( 259) = ( 0.4431818 0.5000000 0.5000000), wk = 0.0027100 k( 260) = ( 0.4545455 0.5000000 0.5000000), wk = 0.0027100 k( 261) = ( 0.4659091 0.5000000 0.5000000), wk = 0.0027100 k( 262) = ( 0.4772727 0.5000000 0.5000000), wk = 0.0027100 k( 263) = ( 0.4886364 0.5000000 0.5000000), wk = 0.0027100 k( 264) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 265) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 266) = ( 0.4919355 0.4919355 0.5000000), wk = 0.0027100 k( 267) = ( 0.4838710 0.4838710 0.5000000), wk = 0.0027100 k( 268) = ( 0.4758064 0.4758064 0.5000000), wk = 0.0027100 k( 269) = ( 0.4677419 0.4677419 0.5000000), wk = 0.0027100 k( 270) = ( 0.4596774 0.4596774 0.5000000), wk = 0.0027100 k( 271) = ( 0.4516129 0.4516129 0.5000000), wk = 0.0027100 k( 272) = ( 0.4435484 0.4435484 0.5000000), wk = 0.0027100 k( 273) = ( 0.4354839 0.4354839 0.5000000), wk = 0.0027100 k( 274) = ( 0.4274193 0.4274193 0.5000000), wk = 0.0027100 k( 275) = ( 0.4193548 0.4193548 0.5000000), wk = 0.0027100 k( 276) = ( 0.4112903 0.4112903 0.5000000), wk = 0.0027100 k( 277) = ( 0.4032258 0.4032258 0.5000000), wk = 0.0027100 k( 278) = ( 0.3951613 0.3951613 0.5000000), wk = 0.0027100 k( 279) = ( 0.3870968 0.3870968 0.5000000), wk = 0.0027100 k( 280) = ( 0.3790323 0.3790323 0.5000000), wk = 0.0027100 k( 281) = ( 0.3709677 0.3709677 0.5000000), wk = 0.0027100 k( 282) = ( 0.3629032 0.3629032 0.5000000), wk = 0.0027100 k( 283) = ( 0.3548387 0.3548387 0.5000000), wk = 0.0027100 k( 284) = ( 0.3467742 0.3467742 0.5000000), wk = 0.0027100 k( 285) = ( 0.3387097 0.3387097 0.5000000), wk = 0.0027100 k( 286) = ( 0.3306452 0.3306452 0.5000000), wk = 0.0027100 k( 287) = ( 0.3225807 0.3225807 0.5000000), wk = 0.0027100 k( 288) = ( 0.3145161 0.3145161 0.5000000), wk = 0.0027100 k( 289) = ( 0.3064516 0.3064516 0.5000000), wk = 0.0027100 k( 290) = ( 0.2983871 0.2983871 0.5000000), wk = 0.0027100 k( 291) = ( 0.2903226 0.2903226 0.5000000), wk = 0.0027100 k( 292) = ( 0.2822581 0.2822581 0.5000000), wk = 0.0027100 k( 293) = ( 0.2741936 0.2741936 0.5000000), wk = 0.0027100 k( 294) = ( 0.2661290 0.2661290 0.5000000), wk = 0.0027100 k( 295) = ( 0.2580645 0.2580645 0.5000000), wk = 0.0027100 k( 296) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0027100 k( 297) = ( 0.2419355 0.2419355 0.5000000), wk = 0.0027100 k( 298) = ( 0.2338710 0.2338710 0.5000000), wk = 0.0027100 k( 299) = ( 0.2258064 0.2258064 0.5000000), wk = 0.0027100 k( 300) = ( 0.2177419 0.2177419 0.5000000), wk = 0.0027100 k( 301) = ( 0.2096774 0.2096774 0.5000000), wk = 0.0027100 k( 302) = ( 0.2016129 0.2016129 0.5000000), wk = 0.0027100 k( 303) = ( 0.1935484 0.1935484 0.5000000), wk = 0.0027100 k( 304) = ( 0.1854839 0.1854839 0.5000000), wk = 0.0027100 k( 305) = ( 0.1774194 0.1774194 0.5000000), wk = 0.0027100 k( 306) = ( 0.1693548 0.1693548 0.5000000), wk = 0.0027100 k( 307) = ( 0.1612903 0.1612903 0.5000000), wk = 0.0027100 k( 308) = ( 0.1532258 0.1532258 0.5000000), wk = 0.0027100 k( 309) = ( 0.1451613 0.1451613 0.5000000), wk = 0.0027100 k( 310) = ( 0.1370968 0.1370968 0.5000000), wk = 0.0027100 k( 311) = ( 0.1290323 0.1290323 0.5000000), wk = 0.0027100 k( 312) = ( 0.1209677 0.1209677 0.5000000), wk = 0.0027100 k( 313) = ( 0.1129032 0.1129032 0.5000000), wk = 0.0027100 k( 314) = ( 0.1048387 0.1048387 0.5000000), wk = 0.0027100 k( 315) = ( 0.0967742 0.0967742 0.5000000), wk = 0.0027100 k( 316) = ( 0.0887097 0.0887097 0.5000000), wk = 0.0027100 k( 317) = ( 0.0806452 0.0806452 0.5000000), wk = 0.0027100 k( 318) = ( 0.0725806 0.0725806 0.5000000), wk = 0.0027100 k( 319) = ( 0.0645161 0.0645161 0.5000000), wk = 0.0027100 k( 320) = ( 0.0564516 0.0564516 0.5000000), wk = 0.0027100 k( 321) = ( 0.0483871 0.0483871 0.5000000), wk = 0.0027100 k( 322) = ( 0.0403226 0.0403226 0.5000000), wk = 0.0027100 k( 323) = ( 0.0322581 0.0322581 0.5000000), wk = 0.0027100 k( 324) = ( 0.0241936 0.0241936 0.5000000), wk = 0.0027100 k( 325) = ( 0.0161290 0.0161290 0.5000000), wk = 0.0027100 k( 326) = ( 0.0080645 0.0080645 0.5000000), wk = 0.0027100 k( 327) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027100 k( 328) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 329) = ( 0.0000000 0.5000000 0.0250000), wk = 0.0027100 k( 330) = ( 0.0000000 0.5000000 0.0500000), wk = 0.0027100 k( 331) = ( 0.0000000 0.5000000 0.0750000), wk = 0.0027100 k( 332) = ( 0.0000000 0.5000000 0.1000000), wk = 0.0027100 k( 333) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0027100 k( 334) = ( 0.0000000 0.5000000 0.1500000), wk = 0.0027100 k( 335) = ( 0.0000000 0.5000000 0.1750000), wk = 0.0027100 k( 336) = ( 0.0000000 0.5000000 0.2000000), wk = 0.0027100 k( 337) = ( 0.0000000 0.5000000 0.2250000), wk = 0.0027100 k( 338) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0027100 k( 339) = ( 0.0000000 0.5000000 0.2750000), wk = 0.0027100 k( 340) = ( 0.0000000 0.5000000 0.3000000), wk = 0.0027100 k( 341) = ( 0.0000000 0.5000000 0.3250000), wk = 0.0027100 k( 342) = ( 0.0000000 0.5000000 0.3500000), wk = 0.0027100 k( 343) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0027100 k( 344) = ( 0.0000000 0.5000000 0.4000000), wk = 0.0027100 k( 345) = ( 0.0000000 0.5000000 0.4250000), wk = 0.0027100 k( 346) = ( 0.0000000 0.5000000 0.4500000), wk = 0.0027100 k( 347) = ( 0.0000000 0.5000000 0.4750000), wk = 0.0027100 k( 348) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027100 k( 349) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027100 k( 350) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0027100 k( 351) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0027100 k( 352) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0027100 k( 353) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0027100 k( 354) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0027100 k( 355) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0027100 k( 356) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0027100 k( 357) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0027100 k( 358) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0027100 k( 359) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0027100 k( 360) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0027100 k( 361) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0027100 k( 362) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0027100 k( 363) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0027100 k( 364) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0027100 k( 365) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0027100 k( 366) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0027100 k( 367) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0027100 k( 368) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0027100 k( 369) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 Dense grid: 34057 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 246, 36) NL pseudopotentials 0.24 Mb ( 123, 128) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 949) G-vector shells 0.00 Mb ( 470) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 246, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.14 Mb ( 128, 2, 36) The potential is recalculated from file : ./ZrGeS.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.9 secs Computing kpt #: 4 total cpu time spent up to now is 4.6 secs Computing kpt #: 5 total cpu time spent up to now is 5.3 secs Computing kpt #: 6 total cpu time spent up to now is 5.8 secs Computing kpt #: 7 total cpu time spent up to now is 6.3 secs Computing kpt #: 8 total cpu time spent up to now is 6.7 secs Computing kpt #: 9 total cpu time spent up to now is 7.1 secs Computing kpt #: 10 total cpu time spent up to now is 8.8 secs Computing kpt #: 11 total cpu time spent up to now is 9.1 secs Computing kpt #: 12 total cpu time spent up to now is 9.4 secs Computing kpt #: 13 total cpu time spent up to now is 9.8 secs Computing kpt #: 14 total cpu time spent up to now is 10.1 secs Computing kpt #: 15 total cpu time spent up to now is 10.4 secs Computing kpt #: 16 total cpu time spent up to now is 10.8 secs Computing kpt #: 17 total cpu time spent up to now is 11.1 secs Computing kpt #: 18 total cpu time spent up to now is 11.6 secs Computing kpt #: 19 total cpu time spent up to now is 12.2 secs Computing kpt #: 20 total cpu time spent up to now is 12.8 secs Computing kpt #: 21 total cpu time spent up to now is 13.2 secs Computing kpt #: 22 total cpu time spent up to now is 13.6 secs Computing kpt #: 23 total cpu time spent up to now is 14.3 secs Computing kpt #: 24 total cpu time spent up to now is 14.6 secs Computing kpt #: 25 total cpu time spent up to now is 15.1 secs Computing kpt #: 26 total cpu time spent up to now is 15.4 secs Computing kpt #: 27 total cpu time spent up to now is 15.7 secs Computing kpt #: 28 total cpu time spent up to now is 16.1 secs Computing kpt #: 29 total cpu time spent up to now is 16.4 secs Computing kpt #: 30 total cpu time spent up to now is 16.7 secs Computing kpt #: 31 total cpu time spent up to now is 17.0 secs Computing kpt #: 32 total cpu time spent up to now is 17.4 secs Computing kpt #: 33 total cpu time spent up to now is 17.7 secs Computing kpt #: 34 total cpu time spent up to now is 18.0 secs Computing kpt #: 35 total cpu time spent up to now is 18.3 secs Computing kpt #: 36 total cpu time spent up to now is 18.6 secs Computing kpt #: 37 total cpu time spent up to now is 19.0 secs Computing kpt #: 38 total cpu time spent up to now is 19.3 secs Computing kpt #: 39 total cpu time spent up to now is 19.7 secs Computing kpt #: 40 total cpu time spent up to now is 20.1 secs Computing kpt #: 41 total cpu time spent up to now is 20.4 secs Computing kpt #: 42 total cpu time spent up to now is 20.8 secs Computing kpt #: 43 total cpu time spent up to now is 21.1 secs Computing kpt #: 44 total cpu time spent up to now is 21.5 secs Computing kpt #: 45 total cpu time spent up to now is 21.8 secs Computing kpt #: 46 total cpu time spent up to now is 22.2 secs Computing kpt #: 47 total cpu time spent up to now is 22.5 secs Computing kpt #: 48 total cpu time spent up to now is 22.9 secs Computing kpt #: 49 total cpu time spent up to now is 23.2 secs Computing kpt #: 50 total cpu time spent up to now is 23.6 secs Computing kpt #: 51 total cpu time spent up to now is 23.9 secs Computing kpt #: 52 total cpu time spent up to now is 24.3 secs Computing kpt #: 53 total cpu time spent up to now is 24.6 secs Computing kpt #: 54 total cpu time spent up to now is 25.0 secs Computing kpt #: 55 total cpu time spent up to now is 25.4 secs Computing kpt #: 56 total cpu time spent up to now is 25.7 secs Computing kpt #: 57 total cpu time spent up to now is 26.0 secs Computing kpt #: 58 total cpu time spent up to now is 26.4 secs Computing kpt #: 59 total cpu time spent up to now is 26.7 secs Computing kpt #: 60 total cpu time spent up to now is 27.1 secs Computing kpt #: 61 total cpu time spent up to now is 27.4 secs Computing kpt #: 62 total cpu time spent up to now is 27.7 secs Computing kpt #: 63 total cpu time spent up to now is 28.1 secs Computing kpt #: 64 total cpu time spent up to now is 28.4 secs Computing kpt #: 65 total cpu time spent up to now is 28.8 secs Computing kpt #: 66 total cpu time spent up to now is 29.1 secs Computing kpt #: 67 total cpu time spent up to now is 29.5 secs Computing kpt #: 68 total cpu time spent up to now is 29.8 secs Computing kpt #: 69 total cpu time spent up to now is 30.2 secs Computing kpt #: 70 total cpu time spent up to now is 30.6 secs Computing kpt #: 71 total cpu time spent up to now is 31.0 secs Computing kpt #: 72 total cpu time spent up to now is 31.3 secs Computing kpt #: 73 total cpu time spent up to now is 31.7 secs Computing kpt #: 74 total cpu time spent up to now is 32.1 secs Computing kpt #: 75 total cpu time spent up to now is 32.5 secs Computing kpt #: 76 total cpu time spent up to now is 32.9 secs Computing kpt #: 77 total cpu time spent up to now is 33.3 secs Computing kpt #: 78 total cpu time spent up to now is 33.7 secs Computing kpt #: 79 total cpu time spent up to now is 34.1 secs Computing kpt #: 80 total cpu time spent up to now is 34.5 secs Computing kpt #: 81 total cpu time spent up to now is 34.9 secs Computing kpt #: 82 total cpu time spent up to now is 35.4 secs Computing kpt #: 83 total cpu time spent up to now is 35.8 secs Computing kpt #: 84 total cpu time spent up to now is 36.4 secs Computing kpt #: 85 total cpu time spent up to now is 37.0 secs Computing kpt #: 86 total cpu time spent up to now is 37.6 secs Computing kpt #: 87 total cpu time spent up to now is 38.3 secs Computing kpt #: 88 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 39.3 secs Computing kpt #: 89 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 40.3 secs Computing kpt #: 90 total cpu time spent up to now is 41.2 secs Computing kpt #: 91 total cpu time spent up to now is 42.0 secs Computing kpt #: 92 total cpu time spent up to now is 43.0 secs Computing kpt #: 93 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 44.1 secs Computing kpt #: 94 total cpu time spent up to now is 44.9 secs Computing kpt #: 95 total cpu time spent up to now is 45.5 secs Computing kpt #: 96 total cpu time spent up to now is 46.0 secs Computing kpt #: 97 total cpu time spent up to now is 46.4 secs Computing kpt #: 98 total cpu time spent up to now is 46.8 secs Computing kpt #: 99 total cpu time spent up to now is 47.2 secs Computing kpt #: 100 total cpu time spent up to now is 47.6 secs Computing kpt #: 101 total cpu time spent up to now is 48.0 secs Computing kpt #: 102 total cpu time spent up to now is 48.4 secs Computing kpt #: 103 total cpu time spent up to now is 48.8 secs Computing kpt #: 104 total cpu time spent up to now is 49.3 secs Computing kpt #: 105 total cpu time spent up to now is 49.6 secs Computing kpt #: 106 total cpu time spent up to now is 50.0 secs Computing kpt #: 107 total cpu time spent up to now is 50.5 secs Computing kpt #: 108 total cpu time spent up to now is 51.0 secs Computing kpt #: 109 total cpu time spent up to now is 51.3 secs Computing kpt #: 110 total cpu time spent up to now is 51.7 secs Computing kpt #: 111 total cpu time spent up to now is 52.0 secs Computing kpt #: 112 total cpu time spent up to now is 52.4 secs Computing kpt #: 113 total cpu time spent up to now is 52.8 secs Computing kpt #: 114 total cpu time spent up to now is 53.2 secs Computing kpt #: 115 total cpu time spent up to now is 53.7 secs Computing kpt #: 116 total cpu time spent up to now is 54.0 secs Computing kpt #: 117 total cpu time spent up to now is 54.4 secs Computing kpt #: 118 total cpu time spent up to now is 54.7 secs Computing kpt #: 119 total cpu time spent up to now is 55.2 secs Computing kpt #: 120 total cpu time spent up to now is 55.6 secs Computing kpt #: 121 total cpu time spent up to now is 56.0 secs Computing kpt #: 122 total cpu time spent up to now is 56.5 secs Computing kpt #: 123 total cpu time spent up to now is 57.0 secs Computing kpt #: 124 total cpu time spent up to now is 57.5 secs Computing kpt #: 125 total cpu time spent up to now is 58.0 secs Computing kpt #: 126 total cpu time spent up to now is 58.5 secs Computing kpt #: 127 total cpu time spent up to now is 59.0 secs Computing kpt #: 128 total cpu time spent up to now is 59.6 secs Computing kpt #: 129 total cpu time spent up to now is 60.1 secs Computing kpt #: 130 total cpu time spent up to now is 60.8 secs Computing kpt #: 131 total cpu time spent up to now is 61.4 secs Computing kpt #: 132 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 62.3 secs Computing kpt #: 133 total cpu time spent up to now is 63.2 secs Computing kpt #: 134 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 64.1 secs Computing kpt #: 135 total cpu time spent up to now is 64.6 secs Computing kpt #: 136 total cpu time spent up to now is 64.9 secs Computing kpt #: 137 total cpu time spent up to now is 65.3 secs Computing kpt #: 138 total cpu time spent up to now is 65.6 secs Computing kpt #: 139 total cpu time spent up to now is 66.0 secs Computing kpt #: 140 total cpu time spent up to now is 66.3 secs Computing kpt #: 141 total cpu time spent up to now is 66.7 secs Computing kpt #: 142 total cpu time spent up to now is 67.1 secs Computing kpt #: 143 total cpu time spent up to now is 67.4 secs Computing kpt #: 144 total cpu time spent up to now is 67.9 secs Computing kpt #: 145 total cpu time spent up to now is 68.3 secs Computing kpt #: 146 total cpu time spent up to now is 68.8 secs Computing kpt #: 147 total cpu time spent up to now is 69.3 secs Computing kpt #: 148 total cpu time spent up to now is 69.9 secs Computing kpt #: 149 total cpu time spent up to now is 70.5 secs Computing kpt #: 150 total cpu time spent up to now is 71.1 secs Computing kpt #: 151 total cpu time spent up to now is 71.7 secs Computing kpt #: 152 total cpu time spent up to now is 72.3 secs Computing kpt #: 153 total cpu time spent up to now is 73.1 secs Computing kpt #: 154 total cpu time spent up to now is 73.8 secs Computing kpt #: 155 total cpu time spent up to now is 74.5 secs Computing kpt #: 156 total cpu time spent up to now is 75.2 secs Computing kpt #: 157 total cpu time spent up to now is 75.8 secs Computing kpt #: 158 total cpu time spent up to now is 76.4 secs Computing kpt #: 159 total cpu time spent up to now is 76.9 secs Computing kpt #: 160 total cpu time spent up to now is 77.4 secs Computing kpt #: 161 total cpu time spent up to now is 77.8 secs Computing kpt #: 162 total cpu time spent up to now is 78.2 secs Computing kpt #: 163 total cpu time spent up to now is 78.5 secs Computing kpt #: 164 total cpu time spent up to now is 79.0 secs Computing kpt #: 165 total cpu time spent up to now is 79.3 secs Computing kpt #: 166 total cpu time spent up to now is 79.8 secs Computing kpt #: 167 total cpu time spent up to now is 80.2 secs Computing kpt #: 168 total cpu time spent up to now is 80.7 secs Computing kpt #: 169 total cpu time spent up to now is 81.1 secs Computing kpt #: 170 total cpu time spent up to now is 81.5 secs Computing kpt #: 171 total cpu time spent up to now is 82.0 secs Computing kpt #: 172 total cpu time spent up to now is 82.5 secs Computing kpt #: 173 total cpu time spent up to now is 82.9 secs Computing kpt #: 174 total cpu time spent up to now is 83.4 secs Computing kpt #: 175 total cpu time spent up to now is 83.8 secs Computing kpt #: 176 total cpu time spent up to now is 84.3 secs Computing kpt #: 177 total cpu time spent up to now is 84.7 secs Computing kpt #: 178 total cpu time spent up to now is 85.0 secs Computing kpt #: 179 total cpu time spent up to now is 85.4 secs Computing kpt #: 180 total cpu time spent up to now is 85.7 secs Computing kpt #: 181 total cpu time spent up to now is 86.0 secs Computing kpt #: 182 total cpu time spent up to now is 86.4 secs Computing kpt #: 183 total cpu time spent up to now is 86.7 secs Computing kpt #: 184 total cpu time spent up to now is 87.1 secs Computing kpt #: 185 total cpu time spent up to now is 87.6 secs Computing kpt #: 186 total cpu time spent up to now is 87.9 secs Computing kpt #: 187 total cpu time spent up to now is 88.2 secs Computing kpt #: 188 total cpu time spent up to now is 88.6 secs Computing kpt #: 189 total cpu time spent up to now is 88.9 secs Computing kpt #: 190 total cpu time spent up to now is 89.2 secs Computing kpt #: 191 total cpu time spent up to now is 89.5 secs Computing kpt #: 192 total cpu time spent up to now is 89.8 secs Computing kpt #: 193 total cpu time spent up to now is 90.2 secs Computing kpt #: 194 total cpu time spent up to now is 90.6 secs Computing kpt #: 195 total cpu time spent up to now is 90.9 secs Computing kpt #: 196 total cpu time spent up to now is 91.3 secs Computing kpt #: 197 total cpu time spent up to now is 91.7 secs Computing kpt #: 198 total cpu time spent up to now is 92.1 secs Computing kpt #: 199 total cpu time spent up to now is 92.5 secs Computing kpt #: 200 total cpu time spent up to now is 92.9 secs Computing kpt #: 201 total cpu time spent up to now is 93.3 secs Computing kpt #: 202 total cpu time spent up to now is 93.7 secs Computing kpt #: 203 total cpu time spent up to now is 94.1 secs Computing kpt #: 204 total cpu time spent up to now is 94.5 secs Computing kpt #: 205 total cpu time spent up to now is 94.9 secs Computing kpt #: 206 total cpu time spent up to now is 95.4 secs Computing kpt #: 207 total cpu time spent up to now is 95.9 secs Computing kpt #: 208 total cpu time spent up to now is 96.4 secs Computing kpt #: 209 total cpu time spent up to now is 96.8 secs Computing kpt #: 210 total cpu time spent up to now is 97.3 secs Computing kpt #: 211 total cpu time spent up to now is 97.7 secs Computing kpt #: 212 total cpu time spent up to now is 98.2 secs Computing kpt #: 213 total cpu time spent up to now is 98.7 secs Computing kpt #: 214 total cpu time spent up to now is 99.5 secs Computing kpt #: 215 total cpu time spent up to now is 99.9 secs Computing kpt #: 216 total cpu time spent up to now is 100.2 secs Computing kpt #: 217 total cpu time spent up to now is 100.6 secs Computing kpt #: 218 total cpu time spent up to now is 100.9 secs Computing kpt #: 219 total cpu time spent up to now is 101.2 secs Computing kpt #: 220 total cpu time spent up to now is 101.6 secs Computing kpt #: 221 total cpu time spent up to now is 101.9 secs Computing kpt #: 222 total cpu time spent up to now is 102.2 secs Computing kpt #: 223 total cpu time spent up to now is 102.5 secs Computing kpt #: 224 total cpu time spent up to now is 102.8 secs Computing kpt #: 225 total cpu time spent up to now is 103.1 secs Computing kpt #: 226 total cpu time spent up to now is 103.4 secs Computing kpt #: 227 total cpu time spent up to now is 103.7 secs Computing kpt #: 228 total cpu time spent up to now is 104.0 secs Computing kpt #: 229 total cpu time spent up to now is 104.3 secs Computing kpt #: 230 total cpu time spent up to now is 104.6 secs Computing kpt #: 231 total cpu time spent up to now is 104.9 secs Computing kpt #: 232 total cpu time spent up to now is 105.3 secs Computing kpt #: 233 total cpu time spent up to now is 105.6 secs Computing kpt #: 234 total cpu time spent up to now is 106.0 secs Computing kpt #: 235 total cpu time spent up to now is 106.3 secs Computing kpt #: 236 total cpu time spent up to now is 106.7 secs Computing kpt #: 237 total cpu time spent up to now is 107.0 secs Computing kpt #: 238 total cpu time spent up to now is 107.4 secs Computing kpt #: 239 total cpu time spent up to now is 107.8 secs Computing kpt #: 240 total cpu time spent up to now is 108.3 secs Computing kpt #: 241 total cpu time spent up to now is 108.8 secs Computing kpt #: 242 total cpu time spent up to now is 109.3 secs Computing kpt #: 243 total cpu time spent up to now is 109.8 secs Computing kpt #: 244 total cpu time spent up to now is 110.3 secs Computing kpt #: 245 total cpu time spent up to now is 110.7 secs Computing kpt #: 246 total cpu time spent up to now is 111.2 secs Computing kpt #: 247 total cpu time spent up to now is 111.7 secs Computing kpt #: 248 total cpu time spent up to now is 112.2 secs Computing kpt #: 249 total cpu time spent up to now is 112.6 secs Computing kpt #: 250 total cpu time spent up to now is 113.1 secs Computing kpt #: 251 total cpu time spent up to now is 113.5 secs Computing kpt #: 252 total cpu time spent up to now is 113.9 secs Computing kpt #: 253 total cpu time spent up to now is 114.4 secs Computing kpt #: 254 total cpu time spent up to now is 114.8 secs Computing kpt #: 255 total cpu time spent up to now is 115.2 secs Computing kpt #: 256 total cpu time spent up to now is 115.7 secs Computing kpt #: 257 total cpu time spent up to now is 116.1 secs Computing kpt #: 258 total cpu time spent up to now is 116.6 secs Computing kpt #: 259 total cpu time spent up to now is 117.1 secs Computing kpt #: 260 total cpu time spent up to now is 117.5 secs Computing kpt #: 261 total cpu time spent up to now is 118.0 secs Computing kpt #: 262 total cpu time spent up to now is 118.4 secs Computing kpt #: 263 total cpu time spent up to now is 118.9 secs Computing kpt #: 264 total cpu time spent up to now is 119.4 secs Computing kpt #: 265 total cpu time spent up to now is 119.9 secs Computing kpt #: 266 total cpu time spent up to now is 120.3 secs Computing kpt #: 267 total cpu time spent up to now is 120.8 secs Computing kpt #: 268 total cpu time spent up to now is 121.3 secs Computing kpt #: 269 total cpu time spent up to now is 121.7 secs Computing kpt #: 270 total cpu time spent up to now is 122.2 secs Computing kpt #: 271 total cpu time spent up to now is 122.6 secs Computing kpt #: 272 total cpu time spent up to now is 123.0 secs Computing kpt #: 273 total cpu time spent up to now is 123.4 secs Computing kpt #: 274 total cpu time spent up to now is 123.8 secs Computing kpt #: 275 total cpu time spent up to now is 124.3 secs Computing kpt #: 276 total cpu time spent up to now is 124.8 secs Computing kpt #: 277 total cpu time spent up to now is 125.2 secs Computing kpt #: 278 total cpu time spent up to now is 125.7 secs Computing kpt #: 279 total cpu time spent up to now is 126.3 secs Computing kpt #: 280 total cpu time spent up to now is 127.0 secs Computing kpt #: 281 total cpu time spent up to now is 127.9 secs Computing kpt #: 282 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 128.8 secs Computing kpt #: 283 total cpu time spent up to now is 129.4 secs Computing kpt #: 284 total cpu time spent up to now is 129.8 secs Computing kpt #: 285 total cpu time spent up to now is 130.2 secs Computing kpt #: 286 total cpu time spent up to now is 130.5 secs Computing kpt #: 287 total cpu time spent up to now is 130.8 secs Computing kpt #: 288 total cpu time spent up to now is 131.1 secs Computing kpt #: 289 total cpu time spent up to now is 131.4 secs Computing kpt #: 290 total cpu time spent up to now is 131.8 secs Computing kpt #: 291 total cpu time spent up to now is 132.1 secs Computing kpt #: 292 total cpu time spent up to now is 132.4 secs Computing kpt #: 293 total cpu time spent up to now is 132.7 secs Computing kpt #: 294 total cpu time spent up to now is 133.1 secs Computing kpt #: 295 total cpu time spent up to now is 133.4 secs Computing kpt #: 296 total cpu time spent up to now is 133.8 secs Computing kpt #: 297 total cpu time spent up to now is 134.3 secs Computing kpt #: 298 total cpu time spent up to now is 134.9 secs Computing kpt #: 299 total cpu time spent up to now is 135.4 secs Computing kpt #: 300 total cpu time spent up to now is 136.0 secs Computing kpt #: 301 total cpu time spent up to now is 136.5 secs Computing kpt #: 302 total cpu time spent up to now is 137.0 secs Computing kpt #: 303 total cpu time spent up to now is 137.5 secs Computing kpt #: 304 total cpu time spent up to now is 138.0 secs Computing kpt #: 305 total cpu time spent up to now is 138.6 secs Computing kpt #: 306 total cpu time spent up to now is 139.3 secs Computing kpt #: 307 total cpu time spent up to now is 140.2 secs Computing kpt #: 308 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 141.1 secs Computing kpt #: 309 total cpu time spent up to now is 141.8 secs Computing kpt #: 310 total cpu time spent up to now is 142.3 secs Computing kpt #: 311 total cpu time spent up to now is 142.8 secs Computing kpt #: 312 total cpu time spent up to now is 143.1 secs Computing kpt #: 313 total cpu time spent up to now is 143.5 secs Computing kpt #: 314 total cpu time spent up to now is 143.8 secs Computing kpt #: 315 total cpu time spent up to now is 144.2 secs Computing kpt #: 316 total cpu time spent up to now is 144.6 secs Computing kpt #: 317 total cpu time spent up to now is 145.0 secs Computing kpt #: 318 total cpu time spent up to now is 145.6 secs Computing kpt #: 319 total cpu time spent up to now is 145.9 secs Computing kpt #: 320 total cpu time spent up to now is 146.3 secs Computing kpt #: 321 total cpu time spent up to now is 146.7 secs Computing kpt #: 322 total cpu time spent up to now is 147.1 secs Computing kpt #: 323 total cpu time spent up to now is 147.6 secs Computing kpt #: 324 total cpu time spent up to now is 148.0 secs Computing kpt #: 325 total cpu time spent up to now is 148.4 secs Computing kpt #: 326 total cpu time spent up to now is 148.9 secs Computing kpt #: 327 total cpu time spent up to now is 149.4 secs Computing kpt #: 328 total cpu time spent up to now is 149.7 secs Computing kpt #: 329 total cpu time spent up to now is 150.0 secs Computing kpt #: 330 total cpu time spent up to now is 150.4 secs Computing kpt #: 331 total cpu time spent up to now is 150.7 secs Computing kpt #: 332 total cpu time spent up to now is 151.1 secs Computing kpt #: 333 total cpu time spent up to now is 151.5 secs Computing kpt #: 334 total cpu time spent up to now is 151.9 secs Computing kpt #: 335 total cpu time spent up to now is 152.3 secs Computing kpt #: 336 total cpu time spent up to now is 152.7 secs Computing kpt #: 337 total cpu time spent up to now is 153.2 secs Computing kpt #: 338 total cpu time spent up to now is 153.8 secs Computing kpt #: 339 total cpu time spent up to now is 154.3 secs Computing kpt #: 340 total cpu time spent up to now is 154.8 secs Computing kpt #: 341 total cpu time spent up to now is 155.3 secs Computing kpt #: 342 total cpu time spent up to now is 155.7 secs Computing kpt #: 343 total cpu time spent up to now is 156.0 secs Computing kpt #: 344 total cpu time spent up to now is 156.4 secs Computing kpt #: 345 total cpu time spent up to now is 156.7 secs Computing kpt #: 346 total cpu time spent up to now is 157.0 secs Computing kpt #: 347 total cpu time spent up to now is 157.3 secs Computing kpt #: 348 total cpu time spent up to now is 157.7 secs Computing kpt #: 349 total cpu time spent up to now is 158.6 secs Computing kpt #: 350 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 159.6 secs Computing kpt #: 351 total cpu time spent up to now is 160.6 secs Computing kpt #: 352 total cpu time spent up to now is 161.5 secs Computing kpt #: 353 total cpu time spent up to now is 162.4 secs Computing kpt #: 354 total cpu time spent up to now is 163.2 secs Computing kpt #: 355 total cpu time spent up to now is 163.9 secs Computing kpt #: 356 total cpu time spent up to now is 164.5 secs Computing kpt #: 357 total cpu time spent up to now is 165.1 secs Computing kpt #: 358 total cpu time spent up to now is 165.8 secs Computing kpt #: 359 total cpu time spent up to now is 166.4 secs Computing kpt #: 360 total cpu time spent up to now is 166.9 secs Computing kpt #: 361 total cpu time spent up to now is 167.4 secs Computing kpt #: 362 total cpu time spent up to now is 168.0 secs Computing kpt #: 363 total cpu time spent up to now is 168.5 secs Computing kpt #: 364 total cpu time spent up to now is 169.0 secs Computing kpt #: 365 total cpu time spent up to now is 169.5 secs Computing kpt #: 366 total cpu time spent up to now is 170.0 secs Computing kpt #: 367 total cpu time spent up to now is 170.4 secs Computing kpt #: 368 total cpu time spent up to now is 170.9 secs Computing kpt #: 369 total cpu time spent up to now is 171.4 secs ethr = 3.57E-08, avg # of iterations = 43.1 total cpu time spent up to now is 171.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4235 PWs) bands (ev): -5.0504 -5.0504 -3.5783 -3.5783 -2.5561 -2.5561 4.2366 4.2366 4.6749 4.6749 5.8838 5.8838 5.9553 5.9553 6.1770 6.1770 7.2894 7.2894 7.4098 7.4098 7.7263 7.7263 7.7280 7.7280 7.8246 7.8246 8.8622 8.8622 9.7144 9.7144 10.6013 10.6013 10.9020 10.9020 11.1178 11.1178 k = 0.0000 0.0114-0.0000 ( 4237 PWs) bands (ev): -5.0493 -5.0493 -3.5778 -3.5778 -2.5548 -2.5548 4.2376 4.2376 4.6713 4.6713 5.8831 5.8831 5.9545 5.9545 6.1637 6.1637 7.2943 7.2943 7.4138 7.4138 7.6700 7.6700 7.7575 7.7575 7.8444 7.8444 8.8629 8.8629 9.7225 9.7225 10.6036 10.6036 10.8960 10.8960 11.1190 11.1190 k = 0.0000 0.0227-0.0000 ( 4237 PWs) bands (ev): -5.0463 -5.0463 -3.5764 -3.5764 -2.5510 -2.5510 4.2408 4.2408 4.6604 4.6604 5.8806 5.8806 5.9518 5.9518 6.1257 6.1257 7.3070 7.3070 7.4266 7.4266 7.6022 7.6022 7.7568 7.7568 7.8918 7.8918 8.8647 8.8647 9.7466 9.7466 10.6105 10.6105 10.8805 10.8805 11.1209 11.1209 k = 0.0000 0.0341-0.0000 ( 4239 PWs) bands (ev): -5.0411 -5.0411 -3.5740 -3.5740 -2.5447 -2.5447 4.2462 4.2462 4.6425 4.6425 5.8741 5.8741 5.9451 5.9451 6.0704 6.0704 7.3230 7.3230 7.4503 7.4503 7.5288 7.5288 7.7414 7.7414 7.9461 7.9461 8.8674 8.8674 9.7855 9.7855 10.6222 10.6222 10.8603 10.8603 11.1206 11.1206 k = 0.0000 0.0455-0.0000 ( 4243 PWs) bands (ev): -5.0340 -5.0340 -3.5707 -3.5707 -2.5358 -2.5358 4.2536 4.2536 4.6177 4.6177 5.8544 5.8544 5.9294 5.9294 6.0164 6.0164 7.3379 7.3379 7.4498 7.4498 7.4879 7.4879 7.7173 7.7173 8.0007 8.0007 8.8706 8.8706 9.8373 9.8373 10.6387 10.6387 10.8394 10.8394 11.1136 11.1136 k = 0.0000 0.0568-0.0000 ( 4243 PWs) bands (ev): -5.0248 -5.0248 -3.5665 -3.5665 -2.5243 -2.5243 4.2631 4.2631 4.5863 4.5863 5.7947 5.7947 5.9102 5.9102 5.9888 5.9888 7.3434 7.3434 7.3762 7.3762 7.5347 7.5347 7.6861 7.6861 8.0542 8.0542 8.8741 8.8741 9.8997 9.8997 10.6602 10.6602 10.8200 10.8200 11.0948 11.0948 k = 0.0000 0.0682-0.0000 ( 4251 PWs) bands (ev): -5.0136 -5.0136 -3.5615 -3.5615 -2.5103 -2.5103 4.2746 4.2746 4.5489 4.5489 5.6929 5.6929 5.9006 5.9006 5.9805 5.9805 7.2757 7.2757 7.3703 7.3703 7.5908 7.5908 7.6487 7.6487 8.1065 8.1065 8.8774 8.8774 9.9698 9.9698 10.6865 10.6865 10.8041 10.8041 11.0662 11.0662 k = 0.0000 0.0795-0.0000 ( 4247 PWs) bands (ev): -5.0004 -5.0004 -3.5557 -3.5557 -2.4938 -2.4938 4.2882 4.2882 4.5058 4.5058 5.5690 5.5690 5.8956 5.8956 5.9793 5.9793 7.1863 7.1863 7.3825 7.3825 7.6058 7.6058 7.6534 7.6534 8.1575 8.1575 8.8804 8.8804 10.0445 10.0445 10.7148 10.7148 10.7953 10.7953 11.0314 11.0314 k = 0.0000 0.0909-0.0000 ( 4247 PWs) bands (ev): -4.9852 -4.9852 -3.5490 -3.5490 -2.4747 -2.4747 4.3037 4.3037 4.4576 4.4576 5.4323 5.4323 5.8916 5.8916 5.9819 5.9819 7.0924 7.0924 7.3965 7.3965 7.5581 7.5581 7.7207 7.7207 8.2075 8.2075 8.8829 8.8829 10.1206 10.1206 10.7348 10.7348 10.8046 10.8046 10.9929 10.9929 k = 0.0000 0.1023-0.0000 ( 4239 PWs) bands (ev): -4.9681 -4.9681 -3.5417 -3.5417 -2.4531 -2.4531 4.3209 4.3209 4.4051 4.4051 5.2869 5.2869 5.8876 5.8876 5.9875 5.9875 6.9951 6.9951 7.4121 7.4121 7.5061 7.5061 7.7916 7.7916 8.2565 8.2565 8.8847 8.8847 10.1952 10.1952 10.7371 10.7371 10.8408 10.8408 10.9533 10.9533 k = 0.0000 0.1136-0.0000 ( 4235 PWs) bands (ev): -4.9491 -4.9491 -3.5338 -3.5338 -2.4289 -2.4289 4.3370 4.3370 4.3517 4.3517 5.1349 5.1349 5.8830 5.8830 5.9959 5.9959 6.8948 6.8948 7.4296 7.4296 7.4506 7.4506 7.8655 7.8655 8.3045 8.3045 8.8858 8.8858 10.2660 10.2660 10.7319 10.7319 10.8808 10.8808 10.9264 10.9264 k = 0.0000 0.1250-0.0000 ( 4227 PWs) bands (ev): -4.9283 -4.9283 -3.5253 -3.5253 -2.4021 -2.4021 4.2876 4.2876 4.3622 4.3622 4.9781 4.9781 5.8775 5.8775 6.0069 6.0069 6.7920 6.7920 7.3919 7.3919 7.4492 7.4492 7.9415 7.9415 8.3516 8.3516 8.8860 8.8860 10.3316 10.3316 10.7253 10.7253 10.8576 10.8576 10.9730 10.9730 k = 0.0000 0.1364-0.0000 ( 4233 PWs) bands (ev): -4.9056 -4.9056 -3.5164 -3.5164 -2.3728 -2.3728 4.2253 4.2253 4.3845 4.3845 4.8177 4.8177 5.8711 5.8711 6.0205 6.0205 6.6871 6.6871 7.3309 7.3309 7.4711 7.4711 8.0193 8.0193 8.3976 8.3976 8.8853 8.8853 10.3915 10.3915 10.7182 10.7182 10.8182 10.8182 11.0446 11.0446 k = 0.0000 0.1477-0.0000 ( 4237 PWs) bands (ev): -4.8811 -4.8811 -3.5071 -3.5071 -2.3409 -2.3409 4.1606 4.1606 4.4084 4.4084 4.6547 4.6547 5.8637 5.8637 6.0363 6.0363 6.5807 6.5807 7.2679 7.2679 7.4954 7.4954 8.0984 8.0984 8.4424 8.4424 8.8837 8.8837 10.4459 10.4459 10.7096 10.7096 10.7809 10.7809 11.1222 11.1222 k = 0.0000 0.1591-0.0000 ( 4239 PWs) bands (ev): -4.8550 -4.8550 -3.4976 -3.4976 -2.3064 -2.3064 4.0940 4.0940 4.4337 4.4337 4.4902 4.4902 5.8554 5.8554 6.0543 6.0543 6.4732 6.4732 7.2034 7.2034 7.5223 7.5223 8.1783 8.1783 8.4857 8.4857 8.8812 8.8812 10.4955 10.4955 10.6961 10.6961 10.7514 10.7514 11.2017 11.2017 k = 0.0000 0.1705-0.0000 ( 4235 PWs) bands (ev): -4.8271 -4.8271 -3.4878 -3.4878 -2.2693 -2.2693 4.0255 4.0255 4.3253 4.3253 4.4601 4.4601 5.8463 5.8463 6.0741 6.0741 6.3651 6.3651 7.1379 7.1379 7.5518 7.5518 8.2583 8.2583 8.5271 8.5271 8.8781 8.8781 10.5401 10.5401 10.6753 10.6753 10.7340 10.7340 11.2800 11.2800 k = 0.0000 0.1818-0.0000 ( 4243 PWs) bands (ev): -4.7976 -4.7976 -3.4781 -3.4781 -2.2296 -2.2296 3.9541 3.9541 4.1624 4.1624 4.4873 4.4873 5.8365 5.8365 6.0956 6.0956 6.2571 6.2571 7.0717 7.0717 7.5840 7.5840 8.3375 8.3375 8.5663 8.5663 8.8750 8.8750 10.5765 10.5765 10.6556 10.6556 10.7252 10.7252 11.3542 11.3542 k = 0.0000 0.1932-0.0000 ( 4241 PWs) bands (ev): -4.7665 -4.7665 -3.4684 -3.4684 -2.1874 -2.1874 3.8741 3.8741 4.0078 4.0078 4.5148 4.5148 5.8261 5.8261 6.1183 6.1183 6.1501 6.1501 7.0052 7.0052 7.6191 7.6191 8.4146 8.4146 8.6025 8.6025 8.8729 8.8729 10.5882 10.5882 10.6597 10.6597 10.7202 10.7202 11.3992 11.3992 k = 0.0000 0.2045-0.0000 ( 4245 PWs) bands (ev): -4.7340 -4.7340 -3.4589 -3.4589 -2.1425 -2.1425 3.7652 3.7652 3.8828 3.8828 4.5422 4.5422 5.8151 5.8151 6.0441 6.0441 6.1426 6.1426 6.9387 6.9387 7.6570 7.6570 8.4870 8.4870 8.6354 8.6354 8.8739 8.8739 10.5756 10.5756 10.6894 10.6894 10.7181 10.7181 11.4345 11.4345 k = 0.0000 0.2159-0.0000 ( 4241 PWs) bands (ev): -4.7000 -4.7000 -3.4498 -3.4498 -2.0950 -2.0950 3.6186 3.6186 3.7971 3.7971 4.5688 4.5688 5.8036 5.8036 5.9410 5.9410 6.1675 6.1675 6.8726 6.8726 7.6978 7.6978 8.5506 8.5506 8.6643 8.6643 8.8823 8.8823 10.5603 10.5603 10.7049 10.7049 10.7379 10.7379 11.4723 11.4723 k = 0.0000 0.2273-0.0000 ( 4231 PWs) bands (ev): -4.6647 -4.6647 -3.4411 -3.4411 -2.0448 -2.0448 3.4580 3.4580 3.7275 3.7275 4.5935 4.5935 5.7919 5.7919 5.8415 5.8415 6.1930 6.1930 6.8070 6.8070 7.7414 7.7414 8.5991 8.5991 8.6881 8.6881 8.9043 8.9043 10.5492 10.5492 10.7013 10.7013 10.7784 10.7784 11.5126 11.5126 k = 0.0000 0.2386-0.0000 ( 4229 PWs) bands (ev): -4.6281 -4.6281 -3.4330 -3.4330 -1.9920 -1.9920 3.2940 3.2940 3.6642 3.6642 4.6152 4.6152 5.7473 5.7473 5.7800 5.7800 6.2189 6.2189 6.7422 6.7422 7.7879 7.7879 8.6275 8.6275 8.7061 8.7061 8.9452 8.9452 10.5441 10.5441 10.6946 10.6946 10.8224 10.8224 11.5554 11.5554 k = 0.0000 0.2500-0.0000 ( 4227 PWs) bands (ev): -4.5904 -4.5904 -3.4257 -3.4257 -1.9366 -1.9366 3.1295 3.1295 3.6048 3.6048 4.6320 4.6320 5.6602 5.6602 5.7681 5.7681 6.2448 6.2448 6.6785 6.6785 7.8373 7.8373 8.6361 8.6361 8.7183 8.7183 9.0043 9.0043 10.5457 10.5457 10.6858 10.6858 10.8682 10.8682 11.6007 11.6007 k = 0.0000 0.2614-0.0000 ( 4239 PWs) bands (ev): -4.5515 -4.5515 -3.4193 -3.4193 -1.8785 -1.8785 2.9655 2.9655 3.5489 3.5489 4.6417 4.6417 5.5829 5.5829 5.7562 5.7562 6.2704 6.2704 6.6159 6.6159 7.8894 7.8894 8.6298 8.6298 8.7252 8.7252 9.0759 9.0759 10.5540 10.5540 10.6747 10.6747 10.9159 10.9159 11.6342 11.6342 k = 0.0000 0.2727-0.0000 ( 4251 PWs) bands (ev): -4.5116 -4.5116 -3.4140 -3.4140 -1.8178 -1.8178 2.8024 2.8024 3.4965 3.4965 4.6416 4.6416 5.5181 5.5181 5.7446 5.7446 6.2954 6.2954 6.5547 6.5547 7.9444 7.9444 8.6137 8.6137 8.7267 8.7267 9.1551 9.1551 10.5683 10.5683 10.6617 10.6617 10.9654 10.9654 11.6446 11.6446 k = 0.0000 0.2841-0.0000 ( 4251 PWs) bands (ev): -4.4708 -4.4708 -3.4098 -3.4098 -1.7544 -1.7544 2.6407 2.6407 3.4477 3.4477 4.6289 4.6289 5.4688 5.4688 5.7333 5.7333 6.3194 6.3194 6.4951 6.4951 8.0020 8.0020 8.5914 8.5914 8.7230 8.7230 9.2387 9.2387 10.5861 10.5861 10.6482 10.6482 11.0167 11.0167 11.6529 11.6529 k = 0.0000 0.2955-0.0000 ( 4248 PWs) bands (ev): -4.4292 -4.4292 -3.4070 -3.4070 -1.6883 -1.6883 2.4804 2.4804 3.4027 3.4027 4.6019 4.6019 5.4368 5.4368 5.7226 5.7226 6.3419 6.3419 6.4374 6.4374 8.0623 8.0623 8.5648 8.5648 8.7143 8.7143 9.3247 9.3247 10.5958 10.5958 10.6448 10.6448 11.0698 11.0698 11.6612 11.6612 k = 0.0000 0.3068-0.0000 ( 4246 PWs) bands (ev): -4.3869 -4.3869 -3.4056 -3.4056 -1.6195 -1.6195 2.3219 2.3219 3.3617 3.3617 4.5604 4.5604 5.4225 5.4225 5.7125 5.7125 6.3600 6.3600 6.3841 6.3841 8.1251 8.1251 8.5354 8.5354 8.7011 8.7011 9.4121 9.4121 10.5815 10.5815 10.6660 10.6660 11.1244 11.1244 11.6710 11.6710 k = 0.0000 0.3182-0.0000 ( 4246 PWs) bands (ev): -4.3441 -4.3441 -3.4058 -3.4058 -1.5479 -1.5479 2.1651 2.1651 3.3249 3.3249 4.5061 4.5061 5.4244 5.4244 5.7032 5.7032 6.3243 6.3243 6.3845 6.3845 8.1902 8.1902 8.5042 8.5042 8.6840 8.6840 9.5002 9.5002 10.5544 10.5544 10.6994 10.6994 11.1802 11.1802 11.6838 11.6839 k = 0.0000 0.3295-0.0000 ( 4238 PWs) bands (ev): -4.3007 -4.3007 -3.4078 -3.4078 -1.4737 -1.4737 2.0103 2.0103 3.2925 3.2925 4.4417 4.4417 5.4396 5.4396 5.6948 5.6948 6.2724 6.2724 6.4005 6.4005 8.2576 8.2576 8.4721 8.4721 8.6637 8.6637 9.5885 9.5885 10.5206 10.5206 10.7370 10.7370 11.2368 11.2368 11.7012 11.7012 k = 0.0000 0.3409-0.0000 ( 4246 PWs) bands (ev): -4.2570 -4.2570 -3.4115 -3.4115 -1.3968 -1.3968 1.8576 1.8576 3.2647 3.2647 4.3702 4.3702 5.4655 5.4655 5.6874 5.6874 6.2220 6.2220 6.4141 6.4141 8.3268 8.3268 8.4399 8.4399 8.6411 8.6411 9.6766 9.6766 10.4812 10.4812 10.7763 10.7763 11.2933 11.2933 11.7244 11.7244 k = 0.0000 0.3523-0.0000 ( 4252 PWs) bands (ev): -4.2131 -4.2131 -3.4172 -3.4172 -1.3171 -1.3171 1.7069 1.7069 3.2417 3.2417 4.2942 4.2942 5.4994 5.4994 5.6813 5.6813 6.1736 6.1736 6.4246 6.4246 8.3969 8.3969 8.4084 8.4084 8.6174 8.6174 9.7642 9.7642 10.4367 10.4367 10.8154 10.8154 11.3489 11.3489 11.7547 11.7547 k = 0.0000 0.3636-0.0000 ( 4250 PWs) bands (ev): -4.1691 -4.1691 -3.4249 -3.4249 -1.2347 -1.2347 1.5585 1.5585 3.2236 3.2236 4.2156 4.2156 5.5392 5.5392 5.6765 5.6765 6.1272 6.1272 6.4314 6.4314 8.3779 8.3779 8.4653 8.4653 8.5963 8.5963 9.8509 9.8509 10.3870 10.3870 10.8526 10.8526 11.4027 11.4027 11.7931 11.7931 k = 0.0000 0.3750-0.0000 ( 4256 PWs) bands (ev): -4.1251 -4.1251 -3.4347 -3.4347 -1.1495 -1.1495 1.4123 1.4123 3.2104 3.2104 4.1361 4.1361 5.5834 5.5834 5.6734 5.6734 6.0831 6.0831 6.4342 6.4342 8.3495 8.3495 8.5132 8.5132 8.5964 8.5964 9.9365 9.9365 10.3326 10.3326 10.8863 10.8863 11.4540 11.4540 11.8403 11.8403 k = 0.0000 0.3864-0.0000 ( 4260 PWs) bands (ev): -4.0812 -4.0812 -3.4466 -3.4466 -1.0616 -1.0616 1.2685 1.2685 3.2024 3.2024 4.0569 4.0569 5.6296 5.6296 5.6732 5.6732 6.0411 6.0411 6.4326 6.4326 8.3237 8.3237 8.5093 8.5093 8.6495 8.6495 10.0204 10.0204 10.2740 10.2740 10.9151 10.9151 11.5024 11.5024 11.8965 11.8965 k = 0.0000 0.3977-0.0000 ( 4254 PWs) bands (ev): -4.0377 -4.0377 -3.4606 -3.4606 -0.9710 -0.9710 1.1271 1.1271 3.1995 3.1995 3.9787 3.9787 5.6624 5.6624 5.6906 5.6906 6.0014 6.0014 6.4263 6.4263 8.3009 8.3009 8.4856 8.4856 8.7240 8.7240 10.1005 10.1005 10.2132 10.2132 10.9375 10.9375 11.5483 11.5483 11.9613 11.9613 k = 0.0000 0.4091-0.0000 ( 4260 PWs) bands (ev): -3.9947 -3.9947 -3.4769 -3.4769 -0.8776 -0.8776 0.9881 0.9881 3.2019 3.2019 3.9024 3.9024 5.6679 5.6679 5.7385 5.7385 5.9640 5.9640 6.4151 6.4151 8.2817 8.2817 8.4584 8.4584 8.8038 8.8038 10.1289 10.1289 10.1985 10.1985 10.9523 10.9523 11.5921 11.5921 12.0334 12.0334 k = 0.0000 0.4205-0.0000 ( 4264 PWs) bands (ev): -3.9522 -3.9522 -3.4954 -3.4954 -0.7814 -0.7814 0.8517 0.8517 3.2096 3.2096 3.8284 3.8284 5.6716 5.6716 5.7913 5.7913 5.9289 5.9289 6.3990 6.3990 8.2663 8.2663 8.4305 8.4305 8.8862 8.8862 10.0642 10.0642 10.2712 10.2712 10.9586 10.9586 11.6347 11.6347 12.1115 12.1115 k = 0.0000 0.4318-0.0000 ( 4268 PWs) bands (ev): -3.9105 -3.9105 -3.5161 -3.5161 -0.6824 -0.6824 0.7177 0.7177 3.2225 3.2225 3.7572 3.7572 5.6766 5.6766 5.8451 5.8451 5.8964 5.8964 6.3779 6.3779 8.2551 8.2551 8.4031 8.4031 8.9703 8.9703 9.9901 9.9901 10.3480 10.3480 10.9557 10.9557 11.6767 11.6767 12.1893 12.1893 k = 0.0000 0.4432-0.0000 ( 4268 PWs) bands (ev): -3.8696 -3.8696 -3.5389 -3.5389 -0.5807 -0.5807 0.5863 0.5863 3.2406 3.2406 3.6893 3.6893 5.6833 5.6833 5.8645 5.8645 5.9008 5.9008 6.3519 6.3519 8.2480 8.2480 8.3767 8.3767 9.0557 9.0557 9.9123 9.9123 10.4233 10.4233 10.9433 10.9433 11.7184 11.7184 12.1674 12.1674 k = 0.0000 0.4545-0.0000 ( 4264 PWs) bands (ev): -3.8298 -3.8298 -3.5639 -3.5639 -0.4763 -0.4763 0.4575 0.4575 3.2639 3.2639 3.6248 3.6248 5.6919 5.6919 5.8368 5.8368 5.9544 5.9544 6.3213 6.3213 8.2452 8.2452 8.3517 8.3517 9.1421 9.1421 9.8317 9.8317 10.4963 10.4963 10.9216 10.9216 11.7603 11.7603 12.1176 12.1176 k = 0.0000 0.4659-0.0000 ( 4268 PWs) bands (ev): -3.7911 -3.7911 -3.5909 -3.5909 -0.3691 -0.3691 0.3314 0.3314 3.2924 3.2924 3.5642 3.5642 5.7025 5.7025 5.8110 5.8110 6.0078 6.0078 6.2863 6.2863 8.2465 8.2465 8.3285 8.3285 9.2292 9.2292 9.7489 9.7489 10.5664 10.5664 10.8911 10.8911 11.8026 11.8026 12.0690 12.0690 k = 0.0000 0.4773-0.0000 ( 4272 PWs) bands (ev): -3.7538 -3.7538 -3.6199 -3.6199 -0.2591 -0.2591 0.2079 0.2079 3.3258 3.3258 3.5076 3.5076 5.7152 5.7152 5.7874 5.7874 6.0600 6.0600 6.2472 6.2472 8.2518 8.2518 8.3075 8.3075 9.3167 9.3167 9.6643 9.6643 10.6331 10.6331 10.8523 10.8523 11.8452 11.8452 12.0222 12.0222 k = 0.0000 0.4886-0.0000 ( 4270 PWs) bands (ev): -3.7178 -3.7178 -3.6508 -3.6508 -0.1465 -0.1465 0.0871 0.0871 3.3642 3.3642 3.4553 3.4553 5.7299 5.7299 5.7660 5.7660 6.1105 6.1105 6.2046 6.2046 8.2608 8.2608 8.2890 8.2890 9.4043 9.4043 9.5785 9.5785 10.6958 10.6958 10.8063 10.8063 11.8884 11.8884 11.9766 11.9766 k = 0.0000 0.5000-0.0000 ( 4268 PWs) bands (ev): -3.6835 -3.6835 -3.6835 -3.6835 -0.0310 -0.0310 -0.0310 -0.0310 3.4074 3.4074 3.4074 3.4074 5.7469 5.7469 5.7469 5.7469 6.1589 6.1589 6.1589 6.1589 8.2733 8.2733 8.2733 8.2733 9.4917 9.4917 9.4917 9.4917 10.7538 10.7538 10.7538 10.7538 11.9321 11.9321 11.9321 11.9321 k = 0.0000 0.5000-0.0000 ( 4268 PWs) bands (ev): -3.6835 -3.6835 -3.6835 -3.6835 -0.0310 -0.0310 -0.0310 -0.0310 3.4074 3.4074 3.4074 3.4074 5.7469 5.7469 5.7469 5.7469 6.1589 6.1589 6.1589 6.1589 8.2733 8.2733 8.2733 8.2733 9.4917 9.4917 9.4917 9.4917 10.7538 10.7538 10.7538 10.7538 11.9321 11.9321 11.9321 11.9321 k = 0.0114 0.5000-0.0000 ( 4272 PWs) bands (ev): -3.6833 -3.6833 -3.6833 -3.6833 -0.0300 -0.0300 -0.0294 -0.0294 3.4078 3.4078 3.4085 3.4085 5.7457 5.7457 5.7460 5.7460 6.1584 6.1584 6.1597 6.1597 8.2714 8.2714 8.2735 8.2735 9.4691 9.4691 9.4790 9.4790 10.7628 10.7628 10.7719 10.7719 11.9281 11.9281 11.9333 11.9333 k = 0.0227 0.5000-0.0000 ( 4264 PWs) bands (ev): -3.6829 -3.6829 -3.6829 -3.6829 -0.0262 -0.0262 -0.0251 -0.0251 3.4094 3.4094 3.4108 3.4108 5.7425 5.7425 5.7430 5.7430 6.1583 6.1583 6.1608 6.1608 8.2675 8.2675 8.2718 8.2718 9.4142 9.4142 9.4328 9.4328 10.7974 10.7974 10.8142 10.8142 11.9213 11.9213 11.9315 11.9315 k = 0.0341 0.5000-0.0000 ( 4264 PWs) bands (ev): -3.6823 -3.6823 -3.6822 -3.6822 -0.0197 -0.0197 -0.0181 -0.0181 3.4124 3.4124 3.4145 3.4145 5.7374 5.7374 5.7381 5.7381 6.1584 6.1584 6.1621 6.1621 8.2617 8.2617 8.2684 8.2684 9.3326 9.3326 9.3584 9.3584 10.8523 10.8523 10.8751 10.8751 11.9118 11.9118 11.9269 11.9269 k = 0.0455 0.5000-0.0000 ( 4268 PWs) bands (ev): -3.6813 -3.6813 -3.6812 -3.6812 -0.0106 -0.0106 -0.0084 -0.0084 3.4167 3.4167 3.4195 3.4195 5.7307 5.7307 5.7314 5.7314 6.1587 6.1587 6.1633 6.1633 8.2537 8.2537 8.2631 8.2631 9.2304 9.2304 9.2623 9.2623 10.9214 10.9214 10.9482 10.9482 11.8998 11.8998 11.9196 11.9196 k = 0.0568 0.5000-0.0000 ( 4260 PWs) bands (ev): -3.6801 -3.6801 -3.6800 -3.6800 0.0013 0.0013 0.0039 0.0039 3.4222 3.4222 3.4256 3.4256 5.7227 5.7227 5.7232 5.7232 6.1589 6.1589 6.1643 6.1643 8.2434 8.2434 8.2560 8.2560 9.1131 9.1131 9.1502 9.1502 10.9989 10.9989 11.0282 11.0282 11.8858 11.8858 11.9099 11.9099 k = 0.0682 0.5000-0.0000 ( 4256 PWs) bands (ev): -3.6786 -3.6786 -3.6784 -3.6784 0.0158 0.0158 0.0189 0.0189 3.4288 3.4288 3.4329 3.4329 5.7135 5.7135 5.7137 5.7137 6.1589 6.1589 6.1649 6.1649 8.2302 8.2302 8.2468 8.2468 8.9848 8.9848 9.0271 9.0271 11.0804 11.0804 11.1109 11.1109 11.8702 11.8702 11.8985 11.8985 k = 0.0795 0.5000-0.0000 ( 4260 PWs) bands (ev): -3.6768 -3.6768 -3.6767 -3.6767 0.0330 0.0330 0.0366 0.0366 3.4365 3.4365 3.4413 3.4413 5.7034 5.7034 5.7037 5.7037 6.1584 6.1584 6.1648 6.1648 8.2134 8.2134 8.2352 8.2352 8.8486 8.8486 8.8968 8.8968 11.1624 11.1624 11.1928 11.1928 11.8544 11.8544 11.8865 11.8865 k = 0.0909 0.5000-0.0000 ( 4264 PWs) bands (ev): -3.6749 -3.6749 -3.6747 -3.6747 0.0528 0.0528 0.0570 0.0570 3.4452 3.4452 3.4506 3.4506 5.6924 5.6924 5.6934 5.6934 6.1573 6.1573 6.1639 6.1639 8.1917 8.1917 8.2206 8.2206 8.7076 8.7076 8.7630 8.7630 11.2419 11.2419 11.2710 11.2710 11.8397 11.8397 11.8757 11.8757 k = 0.1023 0.5000-0.0000 ( 4252 PWs) bands (ev): -3.6726 -3.6726 -3.6724 -3.6724 0.0753 0.0753 0.0799 0.0799 3.4548 3.4548 3.4607 3.4607 5.6813 5.6813 5.6830 5.6830 6.1554 6.1554 6.1619 6.1619 8.1623 8.1623 8.2009 8.2009 8.5651 8.5651 8.6302 8.6302 11.3158 11.3158 11.3423 11.3423 11.8287 11.8287 11.8686 11.8686 k = 0.1136 0.5000-0.0000 ( 4244 PWs) bands (ev): -3.6702 -3.6702 -3.6700 -3.6700 0.1004 0.1004 0.1055 0.1055 3.4652 3.4652 3.4715 3.4715 5.6701 5.6701 5.6729 5.6729 6.1525 6.1525 6.1587 6.1587 8.1199 8.1199 8.1708 8.1708 8.4279 8.4279 8.5051 8.5051 11.3808 11.3808 11.4035 11.4035 11.8247 11.8247 11.8685 11.8685 k = 0.1250 0.5000-0.0000 ( 4240 PWs) bands (ev): -3.6676 -3.6676 -3.6673 -3.6673 0.1280 0.1280 0.1336 0.1336 3.4761 3.4761 3.4830 3.4830 5.6593 5.6593 5.6632 5.6632 6.1485 6.1485 6.1541 6.1541 8.0555 8.0555 8.1139 8.1139 8.3134 8.3134 8.3976 8.3976 11.4329 11.4329 11.4511 11.4511 11.8317 11.8317 11.8793 11.8793 k = 0.1364 0.5000-0.0000 ( 4246 PWs) bands (ev): -3.6647 -3.6647 -3.6645 -3.6645 0.1583 0.1583 0.1644 0.1644 3.4876 3.4876 3.4948 3.4948 5.6490 5.6490 5.6543 5.6543 6.1433 6.1433 6.1481 6.1481 7.9613 7.9613 8.0090 8.0090 8.2434 8.2434 8.3167 8.3167 11.4693 11.4693 11.4832 11.4832 11.8531 11.8531 11.9032 11.9032 k = 0.1477 0.5000-0.0000 ( 4242 PWs) bands (ev): -3.6617 -3.6617 -3.6615 -3.6615 0.1911 0.1911 0.1976 0.1976 3.4994 3.4994 3.5070 3.5070 5.6396 5.6396 5.6464 5.6464 6.1368 6.1368 6.1405 6.1405 7.8400 7.8400 7.8703 7.8703 8.2049 8.2049 8.2602 8.2602 11.4902 11.4902 11.5010 11.5010 11.8890 11.8890 11.9398 11.9398 k = 0.1591 0.5000-0.0000 ( 4240 PWs) bands (ev): -3.6585 -3.6585 -3.6583 -3.6583 0.2265 0.2265 0.2334 0.2334 3.5114 3.5114 3.5193 3.5193 5.6312 5.6312 5.6397 5.6397 6.1290 6.1290 6.1314 6.1314 7.7016 7.7016 7.7184 7.7184 8.1776 8.1776 8.2190 8.2190 11.4993 11.4993 11.5081 11.5081 11.9362 11.9362 11.9860 11.9860 k = 0.1705 0.5000-0.0000 ( 4240 PWs) bands (ev): -3.6552 -3.6552 -3.6549 -3.6549 0.2643 0.2643 0.2717 0.2717 3.5235 3.5235 3.5316 3.5316 5.6239 5.6239 5.6343 5.6343 6.1199 6.1199 6.1206 6.1206 7.5540 7.5540 7.5616 7.5616 8.1539 8.1539 8.1858 8.1858 11.5015 11.5015 11.5089 11.5089 11.9904 11.9904 12.0378 12.0378 k = 0.1818 0.5000-0.0000 ( 4232 PWs) bands (ev): -3.6518 -3.6518 -3.6515 -3.6515 0.3046 0.3046 0.3124 0.3124 3.5355 3.5355 3.5439 3.5439 5.6179 5.6179 5.6303 5.6303 6.1080 6.1080 6.1093 6.1093 7.4018 7.4018 7.4030 7.4030 8.1315 8.1315 8.1565 8.1565 11.5007 11.5007 11.5068 11.5068 12.0479 12.0479 12.0922 12.0922 k = 0.1932 0.5000-0.0000 ( 4240 PWs) bands (ev): -3.6482 -3.6482 -3.6479 -3.6479 0.3473 0.3473 0.3555 0.3555 3.5474 3.5474 3.5559 3.5559 5.6133 5.6133 5.6279 5.6279 6.0937 6.0937 6.0972 6.0972 7.2440 7.2440 7.2477 7.2477 8.1094 8.1094 8.1292 8.1292 11.4997 11.4997 11.5045 11.5045 12.1063 12.1063 12.1472 12.1472 k = 0.2045 0.5000-0.0000 ( 4236 PWs) bands (ev): -3.6446 -3.6446 -3.6443 -3.6443 0.3923 0.3923 0.4009 0.4009 3.5589 3.5589 3.5675 3.5675 5.6100 5.6100 5.6271 5.6271 6.0774 6.0774 6.0836 6.0836 7.0857 7.0857 7.0933 7.0933 8.0874 8.0874 8.1031 8.1031 11.5002 11.5002 11.5036 11.5036 12.1642 12.1642 12.2013 12.2013 k = 0.2159 0.5000-0.0000 ( 4234 PWs) bands (ev): -3.6409 -3.6409 -3.6406 -3.6406 0.4397 0.4397 0.4486 0.4486 3.5701 3.5701 3.5786 3.5786 5.6081 5.6081 5.6277 5.6277 6.0589 6.0589 6.0682 6.0682 6.9290 6.9290 6.9400 6.9400 8.0653 8.0653 8.0776 8.0776 11.5034 11.5034 11.5052 11.5052 12.2206 12.2206 12.2538 12.2538 k = 0.2273 0.5000-0.0000 ( 4226 PWs) bands (ev): -3.6371 -3.6371 -3.6368 -3.6368 0.4893 0.4893 0.4986 0.4986 3.5808 3.5808 3.5893 3.5893 5.6074 5.6074 5.6297 5.6297 6.0376 6.0376 6.0505 6.0505 6.7751 6.7751 6.7891 6.7891 8.0431 8.0431 8.0526 8.0526 11.5099 11.5099 11.5100 11.5100 12.2749 12.2749 12.3042 12.3042 k = 0.2386 0.5000-0.0000 ( 4222 PWs) bands (ev): -3.6333 -3.6333 -3.6330 -3.6330 0.5411 0.5411 0.5507 0.5507 3.5909 3.5909 3.5993 3.5993 5.6078 5.6078 5.6330 5.6330 6.0127 6.0127 6.0296 6.0296 6.6255 6.6255 6.6424 6.6424 8.0209 8.0209 8.0278 8.0278 11.5185 11.5185 11.5203 11.5203 12.3267 12.3267 12.3522 12.3522 k = 0.2500 0.5000-0.0000 ( 4226 PWs) bands (ev): -3.6295 -3.6295 -3.6292 -3.6292 0.5950 0.5950 0.6048 0.6048 3.6003 3.6003 3.6086 3.6086 5.6090 5.6090 5.6371 5.6371 5.9820 5.9820 6.0031 6.0031 6.4831 6.4831 6.5027 6.5027 7.9987 7.9987 8.0035 8.0035 11.5309 11.5309 11.5349 11.5349 12.3758 12.3758 12.3975 12.3975 k = 0.2614 0.5000-0.0000 ( 4230 PWs) bands (ev): -3.6257 -3.6257 -3.6254 -3.6254 0.6508 0.6508 0.6610 0.6610 3.6092 3.6092 3.6173 3.6173 5.6107 5.6107 5.6418 5.6418 5.9419 5.9419 5.9666 5.9666 6.3531 6.3531 6.3744 6.3744 7.9767 7.9767 7.9795 7.9795 11.5476 11.5476 11.5537 11.5537 12.4221 12.4221 12.4401 12.4401 k = 0.2727 0.5000-0.0000 ( 4236 PWs) bands (ev): -3.6219 -3.6219 -3.6216 -3.6216 0.7086 0.7086 0.7190 0.7190 3.6173 3.6173 3.6252 3.6252 5.6124 5.6124 5.6464 5.6464 5.8863 5.8863 5.9118 5.9118 6.2445 6.2445 6.2646 6.2646 7.9550 7.9550 7.9560 7.9560 11.5686 11.5686 11.5770 11.5770 12.4653 12.4653 12.4800 12.4800 k = 0.2841 0.5000-0.0000 ( 4236 PWs) bands (ev): -3.6182 -3.6182 -3.6179 -3.6179 0.7682 0.7682 0.7788 0.7788 3.6248 3.6248 3.6324 3.6324 5.6132 5.6132 5.6493 5.6493 5.8098 5.8098 5.8308 5.8308 6.1665 6.1665 6.1806 6.1806 7.9331 7.9331 7.9337 7.9337 11.5939 11.5939 11.6047 11.6047 12.5056 12.5056 12.5172 12.5172 k = 0.2955 0.5000-0.0000 ( 4234 PWs) bands (ev): -3.6145 -3.6145 -3.6142 -3.6142 0.8294 0.8294 0.8401 0.8401 3.6315 3.6315 3.6390 3.6390 5.6096 5.6096 5.6427 5.6427 5.7199 5.7199 5.7285 5.7285 6.1177 6.1177 6.1230 6.1230 7.9109 7.9109 7.9129 7.9129 11.6234 11.6234 11.6367 11.6367 12.5429 12.5429 12.5516 12.5516 k = 0.3068 0.5000-0.0000 ( 4240 PWs) bands (ev): -3.6109 -3.6109 -3.6107 -3.6107 0.8920 0.8920 0.9029 0.9029 3.6377 3.6377 3.6449 3.6449 5.5702 5.5702 5.5725 5.5725 5.6466 5.6466 5.6769 5.6769 6.0855 6.0855 6.0883 6.0883 7.8896 7.8896 7.8928 7.8928 11.6572 11.6572 11.6731 11.6731 12.5773 12.5773 12.5835 12.5835 k = 0.3182 0.5000-0.0000 ( 4248 PWs) bands (ev): -3.6075 -3.6075 -3.6072 -3.6072 0.9560 0.9560 0.9670 0.9670 3.6432 3.6432 3.6501 3.6501 5.4543 5.4543 5.4571 5.4571 5.6311 5.6311 5.6725 5.6725 6.0614 6.0614 6.0702 6.0702 7.8691 7.8691 7.8734 7.8734 11.6951 11.6951 11.7137 11.7137 12.6088 12.6088 12.6129 12.6129 k = 0.3295 0.5000-0.0000 ( 4248 PWs) bands (ev): -3.6041 -3.6041 -3.6039 -3.6039 1.0210 1.0210 1.0320 1.0320 3.6481 3.6481 3.6548 3.6548 5.3284 5.3284 5.3294 5.3294 5.6273 5.6273 5.6709 5.6709 6.0463 6.0463 6.0592 6.0592 7.8498 7.8498 7.8549 7.8549 11.7370 11.7370 11.7582 11.7582 12.6377 12.6377 12.6399 12.6399 k = 0.3409 0.5000-0.0000 ( 4236 PWs) bands (ev): -3.6009 -3.6009 -3.6007 -3.6007 1.0867 1.0867 1.0978 1.0978 3.6526 3.6526 3.6589 3.6589 5.2006 5.2006 5.2014 5.2014 5.6243 5.6243 5.6681 5.6681 6.0377 6.0377 6.0531 6.0531 7.8315 7.8315 7.8374 7.8374 11.7826 11.7826 11.8067 11.8067 12.6639 12.6639 12.6647 12.6647 k = 0.3523 0.5000-0.0000 ( 4228 PWs) bands (ev): -3.5978 -3.5978 -3.5976 -3.5976 1.1530 1.1530 1.1640 1.1640 3.6565 3.6565 3.6625 3.6625 5.0737 5.0737 5.0758 5.0758 5.6206 5.6206 5.6636 5.6636 6.0341 6.0341 6.0507 6.0507 7.8145 7.8145 7.8210 7.8210 11.8319 11.8319 11.8587 11.8587 12.6873 12.6873 12.6878 12.6878 k = 0.3636 0.5000-0.0000 ( 4232 PWs) bands (ev): -3.5949 -3.5949 -3.5947 -3.5947 1.2193 1.2193 1.2302 1.2302 3.6599 3.6599 3.6658 3.6658 4.9500 4.9500 4.9531 4.9531 5.6160 5.6160 5.6573 5.6573 6.0344 6.0344 6.0512 6.0512 7.7987 7.7987 7.8056 7.8056 11.8844 11.8844 11.9141 11.9141 12.7079 12.7079 12.7094 12.7094 k = 0.3750 0.5000-0.0000 ( 4236 PWs) bands (ev): -3.5922 -3.5922 -3.5920 -3.5920 1.2852 1.2852 1.2959 1.2959 3.6630 3.6630 3.6686 3.6686 4.8305 4.8305 4.8342 4.8342 5.6106 5.6106 5.6495 5.6495 6.0377 6.0377 6.0539 6.0539 7.7843 7.7843 7.7915 7.7915 11.9400 11.9400 11.9725 11.9725 12.7266 12.7266 12.7289 12.7289 k = 0.3864 0.5000-0.0000 ( 4232 PWs) bands (ev): -3.5896 -3.5896 -3.5895 -3.5895 1.3503 1.3503 1.3607 1.3607 3.6658 3.6658 3.6711 3.6711 4.7160 4.7160 4.7202 4.7202 5.6046 5.6046 5.6406 5.6406 6.0431 6.0431 6.0582 6.0582 7.7713 7.7713 7.7785 7.7785 11.9983 11.9983 12.0336 12.0336 12.7434 12.7434 12.7464 12.7464 k = 0.3977 0.5000-0.0000 ( 4232 PWs) bands (ev): -3.5873 -3.5873 -3.5871 -3.5871 1.4139 1.4139 1.4239 1.4239 3.6682 3.6682 3.6733 3.6733 4.6075 4.6075 4.6118 4.6118 5.5983 5.5983 5.6310 5.6310 6.0500 6.0500 6.0636 6.0636 7.7596 7.7596 7.7668 7.7668 12.0589 12.0589 12.0970 12.0970 12.7584 12.7584 12.7619 12.7619 k = 0.4091 0.5000-0.0000 ( 4226 PWs) bands (ev): -3.5852 -3.5852 -3.5850 -3.5850 1.4752 1.4752 1.4847 1.4847 3.6704 3.6704 3.6752 3.6752 4.5057 4.5057 4.5101 4.5101 5.5920 5.5920 5.6212 5.6212 6.0576 6.0576 6.0695 6.0695 7.7494 7.7494 7.7562 7.7562 12.1214 12.1214 12.1623 12.1623 12.7717 12.7717 12.7757 12.7757 k = 0.4205 0.5000-0.0000 ( 4226 PWs) bands (ev): -3.5833 -3.5833 -3.5832 -3.5832 1.5334 1.5334 1.5422 1.5422 3.6724 3.6724 3.6769 3.6769 4.4118 4.4118 4.4159 4.4159 5.5859 5.5859 5.6115 5.6115 6.0654 6.0654 6.0757 6.0757 7.7406 7.7406 7.7470 7.7470 12.1854 12.1854 12.2288 12.2288 12.7833 12.7833 12.7877 12.7877 k = 0.4318 0.5000-0.0000 ( 4234 PWs) bands (ev): -3.5816 -3.5816 -3.5815 -3.5815 1.5875 1.5875 1.5955 1.5955 3.6742 3.6742 3.6784 3.6784 4.3267 4.3267 4.3304 4.3304 5.5803 5.5803 5.6022 5.6022 6.0731 6.0731 6.0817 6.0817 7.7331 7.7331 7.7389 7.7389 12.2502 12.2502 12.2958 12.2958 12.7932 12.7932 12.7981 12.7981 k = 0.4432 0.5000-0.0000 ( 4240 PWs) bands (ev): -3.5802 -3.5802 -3.5801 -3.5801 1.6364 1.6364 1.6435 1.6435 3.6759 3.6759 3.6797 3.6797 4.2516 4.2516 4.2548 4.2548 5.5755 5.5755 5.5937 5.5937 6.0802 6.0802 6.0872 6.0872 7.7270 7.7270 7.7320 7.7320 12.3151 12.3151 12.3624 12.3624 12.8014 12.8014 12.8069 12.8069 k = 0.4545 0.5000-0.0000 ( 4248 PWs) bands (ev): -3.5790 -3.5790 -3.5790 -3.5790 1.6789 1.6789 1.6848 1.6848 3.6775 3.6775 3.6808 3.6808 4.1877 4.1877 4.1903 4.1903 5.5716 5.5716 5.5861 5.5861 6.0864 6.0864 6.0919 6.0919 7.7221 7.7221 7.7263 7.7263 12.3792 12.3792 12.4272 12.4272 12.8080 12.8080 12.8142 12.8142 k = 0.4659 0.5000-0.0000 ( 4248 PWs) bands (ev): -3.5781 -3.5781 -3.5781 -3.5781 1.7138 1.7138 1.7184 1.7184 3.6789 3.6789 3.6816 3.6816 4.1363 4.1363 4.1383 4.1383 5.5688 5.5688 5.5797 5.5797 6.0916 6.0916 6.0956 6.0956 7.7185 7.7185 7.7218 7.7218 12.4409 12.4409 12.4877 12.4877 12.8126 12.8126 12.8202 12.8202 k = 0.4773 0.5000-0.0000 ( 4252 PWs) bands (ev): -3.5775 -3.5775 -3.5774 -3.5774 1.7400 1.7400 1.7432 1.7432 3.6802 3.6802 3.6822 3.6822 4.0987 4.0987 4.0999 4.0999 5.5672 5.5672 5.5745 5.5745 6.0956 6.0956 6.0982 6.0982 7.7162 7.7162 7.7184 7.7184 12.4980 12.4980 12.5393 12.5393 12.8151 12.8151 12.8250 12.8251 k = 0.4886 0.5000-0.0000 ( 4244 PWs) bands (ev): -3.5771 -3.5771 -3.5770 -3.5770 1.7565 1.7565 1.7581 1.7581 3.6813 3.6813 3.6823 3.6823 4.0757 4.0757 4.0763 4.0763 5.5669 5.5669 5.5706 5.5706 6.0983 6.0983 6.0996 6.0996 7.7150 7.7150 7.7161 7.7161 12.5457 12.5457 12.5725 12.5725 12.8146 12.8146 12.8171 12.8172 k = 0.5000 0.5000-0.0000 ( 4244 PWs) bands (ev): -3.5769 -3.5769 -3.5769 -3.5769 1.7626 1.7626 1.7626 1.7626 3.6820 3.6820 3.6820 3.6820 4.0682 4.0682 4.0682 4.0682 5.5681 5.5681 5.5681 5.5681 6.0996 6.0996 6.0996 6.0996 7.7150 7.7150 7.7150 7.7150 12.5747 12.5747 12.5747 12.5747 12.8113 12.8113 12.8113 12.8113 k = 0.5000 0.5000-0.0000 ( 4244 PWs) bands (ev): -3.5769 -3.5769 -3.5769 -3.5769 1.7626 1.7626 1.7626 1.7626 3.6820 3.6820 3.6820 3.6820 4.0682 4.0682 4.0682 4.0682 5.5681 5.5681 5.5681 5.5681 6.0996 6.0996 6.0996 6.0996 7.7150 7.7150 7.7150 7.7150 12.5747 12.5747 12.5747 12.5747 12.8113 12.8113 12.8113 12.8114 k = 0.4919 0.4919-0.0000 ( 4248 PWs) bands (ev): -3.5776 -3.5776 -3.5765 -3.5765 1.7505 1.7505 1.7640 1.7640 3.6807 3.6807 3.6829 3.6829 4.0691 4.0691 4.0829 4.0829 5.5661 5.5661 5.5714 5.5714 6.0979 6.0979 6.1000 6.1000 7.7149 7.7149 7.7162 7.7162 12.5442 12.5442 12.5740 12.5740 12.8113 12.8113 12.8202 12.8202 k = 0.4839 0.4839-0.0000 ( 4240 PWs) bands (ev): -3.5798 -3.5798 -3.5751 -3.5751 1.7153 1.7153 1.7681 1.7681 3.6773 3.6773 3.6852 3.6852 4.0721 4.0721 4.1263 4.1263 5.5622 5.5622 5.5793 5.5793 6.0935 6.0935 6.1004 6.1004 7.7156 7.7156 7.7190 7.7190 12.4895 12.4895 12.5487 12.5487 12.8105 12.8105 12.8275 12.8276 k = 0.4758 0.4758-0.0000 ( 4244 PWs) bands (ev): -3.5833 -3.5833 -3.5729 -3.5729 1.6594 1.6594 1.7750 1.7750 3.6722 3.6722 3.6890 3.6890 4.0770 4.0770 4.1955 4.1955 5.5556 5.5556 5.5921 5.5921 6.0867 6.0867 6.1010 6.1010 7.7170 7.7170 7.7236 7.7236 12.4208 12.4208 12.5098 12.5098 12.8077 12.8077 12.8244 12.8244 k = 0.4677 0.4677-0.0000 ( 4242 PWs) bands (ev): -3.5883 -3.5883 -3.5699 -3.5699 1.5859 1.5859 1.7847 1.7847 3.6658 3.6658 3.6944 3.6944 4.0839 4.0839 4.2873 4.2873 5.5457 5.5457 5.6094 5.6094 6.0779 6.0779 6.1018 6.1018 7.7192 7.7192 7.7299 7.7299 12.3449 12.3449 12.4640 12.4640 12.8030 12.8030 12.8209 12.8209 k = 0.4597 0.4597-0.0000 ( 4242 PWs) bands (ev): -3.5948 -3.5948 -3.5659 -3.5659 1.4984 1.4984 1.7971 1.7971 3.6586 3.6586 3.7012 3.7012 4.0928 4.0928 4.3979 4.3979 5.5321 5.5321 5.6307 5.6307 6.0679 6.0679 6.1029 6.1029 7.7224 7.7224 7.7380 7.7380 12.2657 12.2657 12.4142 12.4142 12.7964 12.7964 12.8164 12.8164 k = 0.4516 0.4516-0.0000 ( 4243 PWs) bands (ev): -3.6027 -3.6027 -3.5612 -3.5612 1.4001 1.4001 1.8122 1.8122 3.6509 3.6509 3.7096 3.7096 4.1037 4.1037 4.5242 4.5242 5.5141 5.5141 5.6553 5.6553 6.0576 6.0576 6.1043 6.1043 7.7268 7.7268 7.7479 7.7479 12.1857 12.1857 12.3620 12.3620 12.7875 12.7875 12.8107 12.8107 k = 0.4435 0.4435-0.0000 ( 4245 PWs) bands (ev): -3.6120 -3.6120 -3.5558 -3.5558 1.2937 1.2937 1.8302 1.8302 3.6433 3.6433 3.7195 3.7195 4.1167 4.1167 4.6633 4.6633 5.4910 5.4910 5.6827 5.6827 6.0479 6.0479 6.1060 6.1060 7.7326 7.7326 7.7596 7.7596 12.1069 12.1069 12.3081 12.3081 12.7762 12.7762 12.8035 12.8035 k = 0.4355 0.4355-0.0000 ( 4243 PWs) bands (ev): -3.6229 -3.6229 -3.5496 -3.5496 1.1815 1.1815 1.8508 1.8508 3.6361 3.6361 3.7309 3.7309 4.1316 4.1316 4.8130 4.8130 5.4625 5.4625 5.7121 5.7121 6.0399 6.0399 6.1081 6.1081 7.7401 7.7401 7.7731 7.7731 12.0307 12.0307 12.2528 12.2528 12.7624 12.7624 12.7946 12.7946 k = 0.4274 0.4274-0.0000 ( 4241 PWs) bands (ev): -3.6352 -3.6352 -3.5428 -3.5428 1.0651 1.0651 1.8742 1.8742 3.6300 3.6300 3.7439 3.7439 4.1486 4.1486 4.9712 4.9712 5.4281 5.4281 5.7429 5.7429 6.0343 6.0343 6.1104 6.1104 7.7492 7.7492 7.7884 7.7884 11.9585 11.9585 12.1965 12.1965 12.7459 12.7459 12.7839 12.7839 k = 0.4194 0.4194-0.0000 ( 4231 PWs) bands (ev): -3.6491 -3.6491 -3.5354 -3.5354 0.9461 0.9461 1.9004 1.9004 3.6252 3.6252 3.7583 3.7583 4.1676 4.1676 5.1363 5.1363 5.3878 5.3878 5.7744 5.7744 6.0316 6.0316 6.1132 6.1132 7.7603 7.7603 7.8055 7.8055 11.8915 11.8915 12.1392 12.1392 12.7269 12.7269 12.7710 12.7710 k = 0.4113 0.4113-0.0000 ( 4231 PWs) bands (ev): -3.6645 -3.6645 -3.5274 -3.5274 0.8255 0.8255 1.9293 1.9293 3.6223 3.6223 3.7743 3.7743 4.1887 4.1887 5.3065 5.3065 5.3420 5.3420 5.8065 5.8065 6.0321 6.0321 6.1163 6.1163 7.7733 7.7733 7.8244 7.8244 11.8305 11.8305 12.0812 12.0812 12.7053 12.7053 12.7558 12.7558 k = 0.4032 0.4032-0.0000 ( 4225 PWs) bands (ev): -3.6814 -3.6814 -3.5190 -3.5190 0.7042 0.7042 1.9609 1.9609 3.6217 3.6217 3.7918 3.7918 4.2118 4.2118 5.2907 5.2907 5.4795 5.4795 5.8400 5.8400 6.0360 6.0360 6.1199 6.1199 7.7883 7.7883 7.8450 7.8450 11.7764 11.7764 12.0223 12.0223 12.6812 12.6812 12.7379 12.7379 k = 0.3952 0.3952-0.0000 ( 4225 PWs) bands (ev): -3.6998 -3.6998 -3.5102 -3.5102 0.5827 0.5827 1.9953 1.9953 3.6237 3.6237 3.8108 3.8108 4.2370 4.2370 5.2351 5.2351 5.6484 5.6484 5.8799 5.8799 6.0431 6.0431 6.1241 6.1241 7.8052 7.8052 7.8674 7.8674 11.7299 11.7299 11.9626 11.9626 12.6548 12.6548 12.7171 12.7171 k = 0.3871 0.3871-0.0000 ( 4233 PWs) bands (ev): -3.7198 -3.7198 -3.5011 -3.5011 0.4618 0.4618 2.0324 2.0324 3.6287 3.6287 3.8314 3.8314 4.2644 4.2644 5.1758 5.1758 5.7864 5.7864 5.9516 5.9516 6.0534 6.0534 6.1291 6.1291 7.8241 7.8241 7.8915 7.8915 11.6916 11.6916 11.9022 11.9022 12.6264 12.6264 12.6932 12.6932 k = 0.3790 0.3790-0.0000 ( 4233 PWs) bands (ev): -3.7413 -3.7413 -3.4918 -3.4918 0.3417 0.3417 2.0723 2.0723 3.6369 3.6369 3.8535 3.8535 4.2938 4.2938 5.1135 5.1135 5.8538 5.8538 6.0644 6.0644 6.0924 6.0924 6.1385 6.1385 7.8449 7.8449 7.9172 7.9172 11.6616 11.6616 11.8410 11.8410 12.5961 12.5961 12.6660 12.6660 k = 0.3710 0.3710-0.0000 ( 4237 PWs) bands (ev): -3.7643 -3.7643 -3.4823 -3.4823 0.2228 0.2228 2.1148 2.1148 3.6486 3.6486 3.8771 3.8771 4.3254 4.3254 5.0492 5.0492 5.8836 5.8836 6.0811 6.0811 6.1370 6.1370 6.2784 6.2784 7.8674 7.8674 7.9446 7.9446 11.6401 11.6401 11.7791 11.7791 12.5642 12.5642 12.6354 12.6354 k = 0.3629 0.3629-0.0000 ( 4237 PWs) bands (ev): -3.7887 -3.7887 -3.4729 -3.4729 0.1054 0.1054 2.1601 2.1601 3.6639 3.6639 3.9023 3.9023 4.3591 4.3591 4.9834 4.9834 5.9005 5.9005 6.0988 6.0988 6.1445 6.1445 6.4688 6.4688 7.8916 7.8916 7.9737 7.9737 11.6263 11.6263 11.7170 11.7170 12.5311 12.5311 12.6014 12.6014 k = 0.3548 0.3548-0.0000 ( 4239 PWs) bands (ev): -3.8147 -3.8147 -3.4635 -3.4635 -0.0102 -0.0102 2.2081 2.2081 3.6831 3.6831 3.9290 3.9290 4.3950 4.3950 4.9170 4.9170 5.9101 5.9101 6.1182 6.1182 6.1522 6.1522 6.6650 6.6650 7.9174 7.9174 8.0042 8.0042 11.6149 11.6149 11.6597 11.6597 12.4968 12.4968 12.5642 12.5642 k = 0.3468 0.3468-0.0000 ( 4235 PWs) bands (ev): -3.8420 -3.8420 -3.4543 -3.4543 -0.1239 -0.1239 2.2588 2.2588 3.7062 3.7062 3.9572 3.9572 4.4329 4.4329 4.8506 4.8506 5.9139 5.9139 6.1385 6.1385 6.1615 6.1615 6.8646 6.8646 7.9447 7.9447 8.0362 8.0362 11.5739 11.5739 11.6385 11.6385 12.4617 12.4617 12.5238 12.5238 k = 0.3387 0.3387-0.0000 ( 4233 PWs) bands (ev): -3.8707 -3.8707 -3.4453 -3.4453 -0.2355 -0.2355 2.3122 2.3122 3.7334 3.7334 3.9870 3.9870 4.4728 4.4728 4.7851 4.7851 5.9123 5.9123 6.1568 6.1568 6.1751 6.1751 7.0664 7.0664 7.9733 7.9733 8.0697 8.0697 11.5098 11.5098 11.6458 11.6458 12.4260 12.4260 12.4805 12.4805 k = 0.3306 0.3306-0.0000 ( 4237 PWs) bands (ev): -3.9007 -3.9007 -3.4367 -3.4367 -0.3450 -0.3450 2.3682 2.3682 3.7646 3.7646 4.0183 4.0183 4.5143 4.5143 4.7214 4.7214 5.9057 5.9057 6.1703 6.1703 6.1957 6.1957 7.2698 7.2698 8.0033 8.0033 8.1044 8.1044 11.4411 11.4411 11.6616 11.6616 12.3897 12.3897 12.4347 12.4347 k = 0.3226 0.3226-0.0000 ( 4237 PWs) bands (ev): -3.9320 -3.9320 -3.4285 -3.4285 -0.4521 -0.4521 2.4270 2.4270 3.7998 3.7998 4.0512 4.0512 4.5551 4.5551 4.6622 4.6622 5.8947 5.8947 6.1817 6.1817 6.2204 6.2204 7.4740 7.4740 8.0345 8.0345 8.1403 8.1403 11.3698 11.3698 11.6822 11.6822 12.3522 12.3522 12.3870 12.3870 k = 0.3145 0.3145-0.0000 ( 4243 PWs) bands (ev): -3.9645 -3.9645 -3.4209 -3.4209 -0.5568 -0.5568 2.4884 2.4884 3.8389 3.8389 4.0856 4.0856 4.5714 4.5714 4.6320 4.6320 5.8795 5.8795 6.1931 6.1931 6.2469 6.2469 7.6781 7.6781 8.0673 8.0673 8.1774 8.1774 11.2962 11.2962 11.7054 11.7054 12.3115 12.3115 12.3397 12.3397 k = 0.3065 0.3065-0.0000 ( 4235 PWs) bands (ev): -3.9981 -3.9981 -3.4138 -3.4138 -0.6590 -0.6590 2.5524 2.5524 3.8818 3.8818 4.1215 4.1215 4.5271 4.5271 4.6670 4.6670 5.8607 5.8607 6.2052 6.2052 6.2744 6.2744 7.8806 7.8806 8.1028 8.1028 8.2154 8.2154 11.2201 11.2201 11.7286 11.7286 12.2632 12.2632 12.2973 12.2973 k = 0.2984 0.2984-0.0000 ( 4241 PWs) bands (ev): -4.0327 -4.0327 -3.4075 -3.4075 -0.7587 -0.7587 2.6191 2.6191 3.9283 3.9283 4.1590 4.1590 4.4735 4.4735 4.7164 4.7164 5.8389 5.8389 6.2182 6.2182 6.3025 6.3025 8.0685 8.0685 8.1526 8.1526 8.2545 8.2545 11.1415 11.1415 11.7498 11.7498 12.2073 12.2073 12.2598 12.2598 k = 0.2903 0.2903-0.0000 ( 4235 PWs) bands (ev): -4.0682 -4.0682 -3.4020 -3.4020 -0.8558 -0.8558 2.6884 2.6884 3.9781 3.9781 4.1980 4.1980 4.4215 4.4215 4.7699 4.7699 5.8147 5.8147 6.2322 6.2322 6.3307 6.3307 8.1537 8.1537 8.2873 8.2873 8.3118 8.3118 11.0602 11.0602 11.7668 11.7668 12.1467 12.1467 12.2246 12.2246 k = 0.2823 0.2823-0.0000 ( 4235 PWs) bands (ev): -4.1045 -4.1045 -3.3973 -3.3973 -0.9502 -0.9502 2.7604 2.7604 4.0309 4.0309 4.2385 4.2385 4.3723 4.3723 4.8262 4.8262 5.7891 5.7891 6.2473 6.2473 6.3588 6.3588 8.1938 8.1938 8.3321 8.3321 8.5032 8.5032 10.9762 10.9762 11.7785 11.7785 12.0829 12.0829 12.1901 12.1901 k = 0.2742 0.2742-0.0000 ( 4235 PWs) bands (ev): -4.1416 -4.1416 -3.3935 -3.3935 -1.0420 -1.0420 2.8349 2.8349 4.0861 4.0861 4.2806 4.2806 4.3265 4.3265 4.8851 4.8851 5.7627 5.7627 6.2636 6.2636 6.3864 6.3864 8.2309 8.2309 8.3723 8.3723 8.7003 8.7003 10.8893 10.8893 11.7843 11.7843 12.0169 12.0169 12.1551 12.1551 k = 0.2661 0.2661-0.0000 ( 4235 PWs) bands (ev): -4.1793 -4.1793 -3.3906 -3.3906 -1.1311 -1.1311 2.9120 2.9120 4.1431 4.1431 4.2845 4.2845 4.3242 4.3242 4.9464 4.9464 5.7366 5.7366 6.2812 6.2812 6.4132 6.4132 8.2676 8.2676 8.4122 8.4122 8.8948 8.8948 10.7996 10.7996 11.7847 11.7847 11.9495 11.9495 12.1171 12.1171 k = 0.2581 0.2581-0.0000 ( 4239 PWs) bands (ev): -4.2175 -4.2175 -3.3888 -3.3888 -1.2174 -1.2174 2.9916 2.9916 4.2008 4.2008 4.2469 4.2469 4.3692 4.3692 5.0102 5.0102 5.7119 5.7119 6.3001 6.3001 6.4389 6.4389 8.3046 8.3046 8.4516 8.4516 9.0850 9.0850 10.7069 10.7069 11.7795 11.7795 11.8823 11.8823 12.0706 12.0706 k = 0.2500 0.2500-0.0000 ( 4237 PWs) bands (ev): -4.2561 -4.2561 -3.3879 -3.3879 -1.3011 -1.3011 3.0737 3.0737 4.2116 4.2116 4.2605 4.2605 4.4158 4.4158 5.0764 5.0764 5.6899 5.6899 6.3203 6.3203 6.4631 6.4631 8.3420 8.3420 8.4904 8.4904 9.2693 9.2693 10.6114 10.6114 11.7647 11.7647 11.8213 11.8213 12.0068 12.0068 k = 0.2419 0.2419-0.0000 ( 4237 PWs) bands (ev): -4.2950 -4.2950 -3.3880 -3.3880 -1.3819 -1.3819 3.1584 3.1584 4.1823 4.1823 4.3174 4.3174 4.4638 4.4638 5.1449 5.1449 5.6721 5.6721 6.3420 6.3420 6.4854 6.4854 8.3796 8.3796 8.5281 8.5281 9.4462 9.4462 10.5131 10.5131 11.7211 11.7211 11.7870 11.7870 11.9246 11.9246 k = 0.2339 0.2339-0.0000 ( 4237 PWs) bands (ev): -4.3339 -4.3339 -3.3892 -3.3892 -1.4601 -1.4601 3.2454 3.2454 4.1569 4.1569 4.3721 4.3721 4.5132 4.5132 5.2156 5.2156 5.6601 5.6601 6.3651 6.3651 6.5057 6.5057 8.4176 8.4176 8.5644 8.5644 9.6142 9.6142 10.4120 10.4120 11.6568 11.6568 11.7683 11.7683 11.8373 11.8373 k = 0.2258 0.2258-0.0000 ( 4237 PWs) bands (ev): -4.3730 -4.3730 -3.3914 -3.3914 -1.5354 -1.5354 3.3350 3.3350 4.1359 4.1359 4.4228 4.4228 4.5641 4.5641 5.2886 5.2886 5.6557 5.6557 6.3897 6.3897 6.5235 6.5235 8.4559 8.4559 8.5988 8.5988 9.7716 9.7716 10.3084 10.3084 11.5889 11.5889 11.7144 11.7144 11.7870 11.7871 k = 0.2177 0.2177-0.0000 ( 4233 PWs) bands (ev): -4.4119 -4.4119 -3.3946 -3.3946 -1.6080 -1.6080 3.4268 3.4268 4.1193 4.1193 4.4677 4.4677 4.6164 4.6164 5.3636 5.3636 5.6609 5.6609 6.4159 6.4159 6.5385 6.5385 8.4943 8.4943 8.6308 8.6308 9.9164 9.9164 10.2026 10.2026 11.5212 11.5212 11.6233 11.6233 11.7769 11.7769 k = 0.2097 0.2097-0.0000 ( 4243 PWs) bands (ev): -4.4506 -4.4506 -3.3987 -3.3987 -1.6779 -1.6779 3.5211 3.5211 4.1072 4.1072 4.5053 4.5053 4.6700 4.6700 5.4408 5.4408 5.6772 5.6772 6.4436 6.4436 6.5505 6.5505 8.5327 8.5327 8.6599 8.6599 10.0428 10.0428 10.0991 10.0991 11.4543 11.4543 11.5300 11.5300 11.7739 11.7739 k = 0.2016 0.2016-0.0000 ( 4243 PWs) bands (ev): -4.4889 -4.4889 -3.4038 -3.4038 -1.7450 -1.7450 3.6176 3.6176 4.0993 4.0993 4.5342 4.5342 4.7250 4.7250 5.5198 5.5198 5.7061 5.7061 6.4730 6.4730 6.5593 6.5593 8.5709 8.5709 8.6857 8.6857 9.9802 9.9802 10.1678 10.1678 11.3873 11.3873 11.4415 11.4415 11.7734 11.7734 k = 0.1935 0.1935-0.0000 ( 4247 PWs) bands (ev): -4.5268 -4.5268 -3.4097 -3.4097 -1.8094 -1.8094 3.7163 3.7163 4.0958 4.0958 4.5538 4.5538 4.7812 4.7812 5.6005 5.6005 5.7481 5.7481 6.5039 6.5039 6.5648 6.5648 8.6085 8.6085 8.7074 8.7074 9.8683 9.8683 10.2684 10.2684 11.3167 11.3167 11.3638 11.3638 11.7738 11.7738 k = 0.1855 0.1855-0.0000 ( 4243 PWs) bands (ev): -4.5641 -4.5641 -3.4164 -3.4164 -1.8710 -1.8710 3.8172 3.8172 4.0966 4.0966 4.5643 4.5643 4.8386 4.8386 5.6828 5.6828 5.8032 5.8032 6.5363 6.5363 6.5670 6.5670 8.6454 8.6454 8.7246 8.7246 9.7539 9.7539 10.3544 10.3544 11.2409 11.2409 11.3002 11.3002 11.7740 11.7740 k = 0.1774 0.1774-0.0000 ( 4245 PWs) bands (ev): -4.6007 -4.6007 -3.4238 -3.4238 -1.9299 -1.9299 3.9203 3.9203 4.1015 4.1015 4.5664 4.5664 4.8971 4.8971 5.7664 5.7664 5.8706 5.8706 6.5625 6.5625 6.5737 6.5737 8.6811 8.6811 8.7368 8.7368 9.6378 9.6378 10.4260 10.4260 11.1650 11.1650 11.2472 11.2472 11.7728 11.7728 k = 0.1694 0.1694-0.0000 ( 4255 PWs) bands (ev): -4.6365 -4.6365 -3.4318 -3.4318 -1.9861 -1.9861 4.0253 4.0253 4.1104 4.1104 4.5613 4.5613 4.9567 4.9567 5.8508 5.8508 5.9488 5.9488 6.5593 6.5593 6.6081 6.6081 8.7148 8.7148 8.7436 8.7436 9.5203 9.5203 10.4844 10.4844 11.0931 11.0931 11.2016 11.2016 11.7690 11.7690 k = 0.1613 0.1613-0.0000 ( 4257 PWs) bands (ev): -4.6714 -4.6714 -3.4404 -3.4404 -2.0396 -2.0396 4.1232 4.1232 4.1322 4.1322 4.5504 4.5504 5.0172 5.0172 5.9355 5.9355 6.0365 6.0365 6.5516 6.5516 6.6458 6.6458 8.7399 8.7399 8.7511 8.7511 9.4017 9.4017 10.5312 10.5312 11.0272 11.0272 11.1628 11.1628 11.7574 11.7574 k = 0.1532 0.1532-0.0000 ( 4253 PWs) bands (ev): -4.7052 -4.7052 -3.4494 -3.4494 -2.0903 -2.0903 4.1397 4.1397 4.2409 4.2409 4.5349 4.5349 5.0785 5.0785 6.0196 6.0196 6.1320 6.1320 6.5414 6.5414 6.6855 6.6855 8.7363 8.7363 8.7783 8.7783 9.2822 9.2822 10.5681 10.5681 10.9680 10.9680 11.1305 11.1305 11.7220 11.7221 k = 0.1452 0.1452-0.0000 ( 4257 PWs) bands (ev): -4.7380 -4.7380 -3.4587 -3.4587 -2.1384 -2.1384 4.1597 4.1597 4.3513 4.3513 4.5161 4.5161 5.1406 5.1406 6.1015 6.1015 6.2339 6.2339 6.5304 6.5304 6.7270 6.7270 8.7238 8.7238 8.8048 8.8048 9.1620 9.1620 10.5969 10.5969 10.9162 10.9162 11.1048 11.1048 11.6176 11.6176 k = 0.1371 0.1371-0.0000 ( 4257 PWs) bands (ev): -4.7695 -4.7695 -3.4683 -3.4683 -2.1839 -2.1839 4.1830 4.1830 4.4633 4.4633 4.4951 4.4951 5.2032 5.2032 6.1781 6.1781 6.3408 6.3408 6.5215 6.5215 6.7703 6.7703 8.7044 8.7044 8.8282 8.8282 9.0415 9.0415 10.6191 10.6191 10.8721 10.8721 11.0854 11.0854 11.4676 11.4676 k = 0.1290 0.1290-0.0000 ( 4261 PWs) bands (ev): -4.7997 -4.7997 -3.4781 -3.4781 -2.2266 -2.2266 4.2093 4.2093 4.4727 4.4727 4.5766 4.5766 5.2661 5.2661 6.2429 6.2429 6.4512 6.4512 6.5212 6.5212 6.8155 6.8155 8.6782 8.6782 8.8473 8.8473 8.9217 8.9217 10.6360 10.6360 10.8357 10.8357 11.0721 11.0721 11.3149 11.3149 k = 0.1210 0.1210-0.0000 ( 4255 PWs) bands (ev): -4.8285 -4.8285 -3.4879 -3.4879 -2.2667 -2.2667 4.2384 4.2384 4.4495 4.4495 4.6910 4.6910 5.3293 5.3293 6.2848 6.2848 6.5397 6.5397 6.5648 6.5648 6.8626 6.8626 8.6451 8.6451 8.7984 8.7984 8.8668 8.8668 10.6486 10.6486 10.8071 10.8071 11.0645 11.0645 11.1620 11.1620 k = 0.1129 0.1129-0.0000 ( 4257 PWs) bands (ev): -4.8559 -4.8559 -3.4976 -3.4976 -2.3042 -2.3042 4.2699 4.2699 4.4263 4.4263 4.8064 4.8064 5.3923 5.3923 6.2967 6.2967 6.5854 6.5854 6.6788 6.6788 6.9117 6.9117 8.6034 8.6034 8.6819 8.6819 8.8784 8.8784 10.6579 10.6579 10.7858 10.7858 11.0106 11.0106 11.0620 11.0620 k = 0.1048 0.1048-0.0000 ( 4243 PWs) bands (ev): -4.8816 -4.8816 -3.5071 -3.5071 -2.3390 -2.3390 4.3035 4.3035 4.4035 4.4035 4.9223 4.9223 5.4551 5.4551 6.2854 6.2854 6.6506 6.6506 6.7931 6.7931 6.9630 6.9630 8.5367 8.5367 8.5846 8.5846 8.8873 8.8873 10.6641 10.6641 10.7712 10.7712 10.8623 10.8623 11.0640 11.0640 k = 0.0968 0.0968-0.0000 ( 4249 PWs) bands (ev): -4.9058 -4.9058 -3.5164 -3.5164 -2.3713 -2.3713 4.3383 4.3383 4.3819 4.3819 5.0383 5.0383 5.5173 5.5173 6.2609 6.2609 6.7253 6.7253 6.9055 6.9055 7.0172 7.0172 8.4276 8.4276 8.5253 8.5253 8.8929 8.8929 10.6644 10.6644 10.7221 10.7221 10.7624 10.7624 11.0697 11.0697 k = 0.0887 0.0887-0.0000 ( 4237 PWs) bands (ev): -4.9283 -4.9283 -3.5253 -3.5253 -2.4009 -2.4009 4.3567 4.3567 4.3789 4.3789 5.1541 5.1541 5.5785 5.5785 6.2292 6.2292 6.8031 6.8031 7.0122 7.0122 7.0769 7.0769 8.3104 8.3104 8.4706 8.4706 8.8955 8.8955 10.5725 10.5725 10.6778 10.6778 10.7585 10.7585 11.0782 11.0782 k = 0.0806 0.0806-0.0000 ( 4237 PWs) bands (ev): -4.9490 -4.9490 -3.5337 -3.5337 -2.4279 -2.4279 4.3386 4.3386 4.4146 4.4146 5.2687 5.2687 5.6387 5.6387 6.1937 6.1937 6.8809 6.8809 7.1008 7.1008 7.1534 7.1534 8.1931 8.1931 8.4136 8.4136 8.8957 8.8957 10.4411 10.4411 10.6779 10.6779 10.7587 10.7587 11.0888 11.0888 k = 0.0726 0.0726-0.0000 ( 4247 PWs) bands (ev): -4.9679 -4.9679 -3.5416 -3.5416 -2.4523 -2.4523 4.3203 4.3203 4.4522 4.4522 5.3813 5.3813 5.6977 5.6977 6.1562 6.1562 6.9567 6.9567 7.1679 7.1679 7.2487 7.2487 8.0771 8.0771 8.3539 8.3539 8.8938 8.8938 10.3159 10.3159 10.6773 10.6773 10.7625 10.7625 11.1003 11.1003 k = 0.0645 0.0645-0.0000 ( 4249 PWs) bands (ev): -4.9850 -4.9850 -3.5489 -3.5489 -2.4741 -2.4741 4.3033 4.3033 4.4896 4.4896 5.4901 5.4901 5.7555 5.7555 6.1182 6.1182 7.0288 7.0288 7.2295 7.2295 7.3456 7.3456 7.9634 7.9634 8.2919 8.2919 8.8904 8.8904 10.1993 10.1993 10.6740 10.6740 10.7702 10.7702 11.1118 11.1118 k = 0.0565 0.0565-0.0000 ( 4249 PWs) bands (ev): -5.0001 -5.0001 -3.5555 -3.5555 -2.4933 -2.4933 4.2881 4.2881 4.5260 4.5260 5.5928 5.5928 5.8131 5.8131 6.0809 6.0809 7.0958 7.0958 7.2906 7.2906 7.4373 7.4373 7.8530 7.8530 8.2280 8.2280 8.8861 8.8861 10.0925 10.0925 10.6674 10.6674 10.7818 10.7818 11.1218 11.1218 k = 0.0484 0.0484-0.0000 ( 4241 PWs) bands (ev): -5.0134 -5.0134 -3.5614 -3.5614 -2.5100 -2.5100 4.2747 4.2747 4.5605 4.5605 5.6852 5.6852 5.8722 5.8722 6.0457 6.0457 7.1566 7.1566 7.3524 7.3524 7.5212 7.5212 7.7473 7.7473 8.1626 8.1626 8.8812 8.8812 9.9968 9.9968 10.6577 10.6577 10.7970 10.7970 11.1286 11.1286 k = 0.0403 0.0403-0.0000 ( 4237 PWs) bands (ev): -5.0246 -5.0246 -3.5665 -3.5665 -2.5241 -2.5241 4.2632 4.2632 4.5922 4.5922 5.7619 5.7619 5.9348 5.9348 6.0144 6.0144 7.2095 7.2095 7.4150 7.4150 7.5954 7.5954 7.6487 7.6487 8.0963 8.0963 8.8763 8.8763 9.9134 9.9134 10.6456 10.6456 10.8156 10.8156 11.1305 11.1305 k = 0.0323 0.0323-0.0000 ( 4237 PWs) bands (ev): -5.0338 -5.0338 -3.5707 -3.5707 -2.5356 -2.5356 4.2537 4.2537 4.6201 4.6201 5.8190 5.8190 5.9820 5.9820 6.0077 6.0077 7.2525 7.2525 7.4778 7.4778 7.5607 7.5607 7.6585 7.6585 8.0296 8.0296 8.8717 8.8717 9.8433 9.8433 10.6326 10.6326 10.8368 10.8368 11.1286 11.1286 k = 0.0242 0.0242-0.0000 ( 4243 PWs) bands (ev): -5.0411 -5.0411 -3.5740 -3.5740 -2.5446 -2.5446 4.2462 4.2462 4.6432 4.6432 5.8565 5.8565 5.9659 5.9659 6.0703 6.0703 7.2829 7.2829 7.4845 7.4845 7.5451 7.5451 7.7085 7.7085 7.9634 7.9634 8.8678 8.8678 9.7876 9.7876 10.6202 10.6202 10.8590 10.8590 11.1252 11.1252 k = 0.0161 0.0161-0.0000 ( 4239 PWs) bands (ev): -5.0462 -5.0462 -3.5764 -3.5764 -2.5510 -2.5510 4.2409 4.2409 4.6605 4.6605 5.8762 5.8762 5.9564 5.9564 6.1259 6.1259 7.2963 7.2963 7.4362 7.4362 7.6082 7.6082 7.7429 7.7429 7.8996 7.8996 8.8647 8.8647 9.7472 9.7472 10.6102 10.6102 10.8800 10.8800 11.1219 11.1219 k = 0.0081 0.0081-0.0000 ( 4235 PWs) bands (ev): -5.0493 -5.0493 -3.5778 -3.5778 -2.5548 -2.5548 4.2377 4.2377 4.6713 4.6713 5.8828 5.8828 5.9548 5.9548 6.1636 6.1636 7.2936 7.2936 7.4145 7.4145 7.6710 7.6710 7.7551 7.7551 7.8458 7.8458 8.8629 8.8629 9.7226 9.7226 10.6036 10.6036 10.8959 10.8959 11.1191 11.1191 k = 0.0000 0.0000 0.0000 ( 4235 PWs) bands (ev): -5.0504 -5.0504 -3.5783 -3.5783 -2.5561 -2.5561 4.2366 4.2366 4.6749 4.6749 5.8838 5.8838 5.9553 5.9553 6.1770 6.1770 7.2894 7.2894 7.4098 7.4098 7.7263 7.7263 7.7280 7.7280 7.8246 7.8246 8.8622 8.8622 9.7144 9.7144 10.6013 10.6013 10.9020 10.9020 11.1178 11.1178 k = 0.0000 0.0000 0.0000 ( 4235 PWs) bands (ev): -5.0504 -5.0504 -3.5783 -3.5783 -2.5561 -2.5561 4.2366 4.2366 4.6749 4.6749 5.8838 5.8838 5.9553 5.9553 6.1770 6.1770 7.2894 7.2894 7.4098 7.4098 7.7263 7.7263 7.7280 7.7280 7.8246 7.8246 8.8622 8.8622 9.7144 9.7144 10.6013 10.6013 10.9020 10.9020 11.1178 11.1179 k = 0.0000 0.0000 0.0113 ( 4247 PWs) bands (ev): -5.0499 -5.0499 -3.5799 -3.5799 -2.5549 -2.5549 4.2238 4.2238 4.6914 4.6914 5.8839 5.8839 5.9555 5.9555 6.1775 6.1775 7.2890 7.2890 7.4095 7.4095 7.7243 7.7243 7.7281 7.7281 7.8247 7.8247 8.8539 8.8539 9.7172 9.7172 10.6041 10.6041 10.9022 10.9022 11.1178 11.1179 k = 0.0000 0.0000 0.0226 ( 4239 PWs) bands (ev): -5.0484 -5.0484 -3.5847 -3.5847 -2.5515 -2.5515 4.1903 4.1903 4.7361 4.7361 5.8842 5.8842 5.9559 5.9559 6.1791 6.1791 7.2877 7.2877 7.4084 7.4084 7.7182 7.7182 7.7282 7.7282 7.8250 7.8250 8.8291 8.8291 9.7257 9.7257 10.6124 10.6124 10.9027 10.9027 11.1179 11.1179 k = 0.0000 0.0000 0.0339 ( 4230 PWs) bands (ev): -5.0459 -5.0459 -3.5926 -3.5926 -2.5460 -2.5460 4.1447 4.1447 4.8003 4.8003 5.8847 5.8847 5.9567 5.9567 6.1816 6.1816 7.2855 7.2855 7.4066 7.4066 7.7083 7.7083 7.7284 7.7284 7.8253 7.8253 8.7885 8.7885 9.7396 9.7396 10.6262 10.6262 10.9035 10.9035 11.1178 11.1178 k = 0.0000 0.0000 0.0452 ( 4234 PWs) bands (ev): -5.0425 -5.0425 -3.6032 -3.6032 -2.5385 -2.5385 4.0936 4.0936 4.8773 4.8773 5.8853 5.8853 5.9577 5.9577 6.1851 6.1851 7.2825 7.2825 7.4042 7.4042 7.6949 7.6949 7.7287 7.7287 7.8259 7.8259 8.7328 8.7328 9.7584 9.7584 10.6454 10.6454 10.9046 10.9046 11.1176 11.1176 k = 0.0000 0.0000 0.0565 ( 4242 PWs) bands (ev): -5.0383 -5.0383 -3.6162 -3.6162 -2.5294 -2.5294 4.0410 4.0410 4.9633 4.9633 5.8862 5.8862 5.9590 5.9590 6.1895 6.1895 7.2789 7.2789 7.4013 7.4013 7.6784 7.6784 7.7291 7.7291 7.8265 7.8265 8.6632 8.6632 9.7817 9.7817 10.6698 10.6698 10.9060 10.9060 11.1171 11.1171 k = 0.0000 0.0000 0.0678 ( 4246 PWs) bands (ev): -5.0332 -5.0332 -3.6314 -3.6314 -2.5190 -2.5190 3.9889 3.9889 5.0561 5.0561 5.8872 5.8872 5.9605 5.9605 6.1947 6.1947 7.2746 7.2746 7.3978 7.3978 7.6594 7.6594 7.7294 7.7294 7.8272 7.8272 8.5811 8.5811 9.8087 9.8087 10.6993 10.6993 10.9077 10.9077 11.1163 11.1163 k = 0.0000 0.0000 0.0791 ( 4234 PWs) bands (ev): -5.0275 -5.0275 -3.6481 -3.6481 -2.5076 -2.5076 3.9387 3.9387 5.1545 5.1545 5.8883 5.8883 5.9621 5.9621 6.2006 6.2006 7.2697 7.2697 7.3939 7.3939 7.6383 7.6383 7.7298 7.7298 7.8280 7.8280 8.4877 8.4877 9.8389 9.8389 10.7336 10.7336 10.9097 10.9097 11.1152 11.1152 k = 0.0000 0.0000 0.0904 ( 4246 PWs) bands (ev): -5.0212 -5.0212 -3.6661 -3.6661 -2.4956 -2.4956 3.8909 3.8909 5.2577 5.2577 5.8895 5.8895 5.9640 5.9640 6.2072 6.2072 7.2645 7.2645 7.3897 7.3897 7.6158 7.6158 7.7300 7.7300 7.8288 7.8288 8.3846 8.3846 9.8714 9.8714 10.7722 10.7722 10.9119 10.9119 11.1137 11.1137 k = 0.0000 0.0000 0.1017 ( 4246 PWs) bands (ev): -5.0144 -5.0144 -3.6847 -3.6847 -2.4832 -2.4832 3.8462 3.8462 5.3651 5.3651 5.8908 5.8908 5.9659 5.9659 6.2142 6.2142 7.2590 7.2590 7.3853 7.3853 7.5924 7.5924 7.7301 7.7301 7.8297 7.8297 8.2733 8.2733 9.9055 9.9055 10.8148 10.8148 10.9142 10.9142 11.1120 11.1120 k = 0.0000 0.0000 0.1130 ( 4254 PWs) bands (ev): -5.0074 -5.0074 -3.7037 -3.7037 -2.4709 -2.4709 3.8048 3.8048 5.4764 5.4764 5.8922 5.8922 5.9679 5.9679 6.2216 6.2216 7.2534 7.2534 7.3808 7.3808 7.5687 7.5687 7.7298 7.7298 7.8306 7.8306 8.1553 8.1553 9.9402 9.9402 10.8608 10.8608 10.9167 10.9167 11.1100 11.1100 k = 0.0000 0.0000 0.1243 ( 4254 PWs) bands (ev): -5.0002 -5.0002 -3.7225 -3.7225 -2.4588 -2.4588 3.7668 3.7668 5.5913 5.5913 5.8937 5.8937 5.9699 5.9699 6.2291 6.2291 7.2478 7.2478 7.3763 7.3763 7.5453 7.5453 7.7285 7.7285 7.8314 7.8314 8.0323 8.0323 9.9749 9.9749 10.9095 10.9095 10.9193 10.9193 11.1078 11.1078 k = 0.0000 0.0000 0.1357 ( 4262 PWs) bands (ev): -4.9930 -4.9930 -3.7407 -3.7407 -2.4473 -2.4473 3.7326 3.7326 5.7092 5.7092 5.8955 5.8955 5.9719 5.9719 6.2367 6.2367 7.2423 7.2423 7.3720 7.3720 7.5226 7.5226 7.7242 7.7242 7.8323 7.8323 7.9076 7.9076 10.0086 10.0086 10.9218 10.9218 10.9600 10.9600 11.1055 11.1055 k = 0.0000 0.0000 0.1470 ( 4262 PWs) bands (ev): -4.9861 -4.9861 -3.7579 -3.7579 -2.4367 -2.4367 3.7022 3.7022 5.8284 5.8284 5.8989 5.8989 5.9737 5.9737 6.2440 6.2440 7.2371 7.2371 7.3678 7.3678 7.5013 7.5013 7.7028 7.7028 7.7965 7.7965 7.8330 7.8330 10.0406 10.0406 10.9244 10.9244 11.0113 11.0113 11.1032 11.1032 k = 0.0000 0.0000 0.1583 ( 4262 PWs) bands (ev): -4.9796 -4.9796 -3.7737 -3.7737 -2.4270 -2.4270 3.6756 3.6756 5.8929 5.8929 5.9597 5.9597 5.9755 5.9755 6.2509 6.2509 7.2322 7.2322 7.3640 7.3640 7.4818 7.4818 7.6107 7.6107 7.7534 7.7534 7.8337 7.8337 10.0701 10.0701 10.9268 10.9268 11.0621 11.0621 11.1009 11.1009 k = 0.0000 0.0000 0.1696 ( 4262 PWs) bands (ev): -4.9737 -4.9737 -3.7877 -3.7877 -2.4185 -2.4185 3.6530 3.6530 5.8963 5.8963 5.9771 5.9771 6.0839 6.0839 6.2572 6.2572 7.2279 7.2279 7.3606 7.3606 7.4644 7.4644 7.4814 7.4814 7.7458 7.7458 7.8344 7.8344 10.0965 10.0965 10.9290 10.9290 11.0988 11.0988 11.1108 11.1108 k = 0.0000 0.0000 0.1809 ( 4270 PWs) bands (ev): -4.9685 -4.9685 -3.7997 -3.7997 -2.4114 -2.4114 3.6345 3.6345 5.8976 5.8976 5.9784 5.9784 6.2117 6.2117 6.2627 6.2627 7.2242 7.2242 7.3444 7.3444 7.3595 7.3595 7.4497 7.4497 7.7436 7.7436 7.8349 7.8349 10.1190 10.1190 10.9310 10.9310 11.0969 11.0969 11.1556 11.1556 k = 0.0000 0.0000 0.1922 ( 4262 PWs) bands (ev): -4.9643 -4.9643 -3.8093 -3.8093 -2.4057 -2.4057 3.6200 3.6200 5.8985 5.8985 5.9795 5.9795 6.2671 6.2671 6.3405 6.3405 7.2103 7.2103 7.2213 7.2213 7.3557 7.3557 7.4378 7.4378 7.7428 7.7428 7.8353 7.8353 10.1372 10.1372 10.9326 10.9326 11.0954 11.0954 11.1943 11.1943 k = 0.0000 0.0000 0.2035 ( 4270 PWs) bands (ev): -4.9612 -4.9612 -3.8163 -3.8163 -2.4016 -2.4016 3.6096 3.6096 5.8991 5.8991 5.9803 5.9803 6.2705 6.2705 6.4674 6.4674 7.0781 7.0781 7.2191 7.2191 7.3539 7.3539 7.4292 7.4292 7.7424 7.7424 7.8356 7.8356 10.1505 10.1505 10.9338 10.9338 11.0942 11.0942 11.2244 11.2244 k = 0.0000 0.0000 0.2148 ( 4266 PWs) bands (ev): -4.9593 -4.9593 -3.8206 -3.8206 -2.3991 -2.3991 3.6034 3.6034 5.8995 5.8995 5.9808 5.9808 6.2725 6.2725 6.5836 6.5836 6.9587 6.9587 7.2178 7.2178 7.3529 7.3529 7.4239 7.4239 7.7422 7.7422 7.8358 7.8358 10.1586 10.1586 10.9346 10.9346 11.0935 11.0935 11.2437 11.2437 k = 0.0000 0.0000 0.2261 ( 4266 PWs) bands (ev): -4.9587 -4.9587 -3.8221 -3.8221 -2.3983 -2.3983 3.6013 3.6013 5.8996 5.8996 5.9809 5.9809 6.2732 6.2732 6.6451 6.6451 6.8960 6.8960 7.2173 7.2173 7.3525 7.3525 7.4221 7.4221 7.7422 7.7422 7.8359 7.8359 10.1614 10.1614 10.9349 10.9349 11.0932 11.0932 11.2504 11.2504 k = 0.0000 0.0000 0.2261 ( 4266 PWs) bands (ev): -4.9587 -4.9587 -3.8221 -3.8221 -2.3983 -2.3983 3.6013 3.6013 5.8996 5.8996 5.9809 5.9809 6.2732 6.2732 6.6451 6.6451 6.8960 6.8960 7.2173 7.2173 7.3525 7.3525 7.4221 7.4221 7.7422 7.7422 7.8359 7.8359 10.1614 10.1614 10.9349 10.9349 11.0932 11.0932 11.2504 11.2504 k = 0.0000 0.0114 0.2261 ( 4262 PWs) bands (ev): -4.9577 -4.9577 -3.8212 -3.8212 -2.3974 -2.3974 3.6023 3.6023 5.8936 5.8936 5.9752 5.9752 6.2544 6.2544 6.6436 6.6436 6.9029 6.9029 7.2240 7.2240 7.3584 7.3584 7.4268 7.4268 7.7398 7.7398 7.8332 7.8332 10.1687 10.1687 10.9398 10.9398 11.0801 11.0801 11.2460 11.2460 k = 0.0000 0.0227 0.2261 ( 4254 PWs) bands (ev): -4.9549 -4.9549 -3.8187 -3.8187 -2.3948 -2.3948 3.6052 3.6052 5.8726 5.8726 5.9622 5.9622 6.2006 6.2006 6.6399 6.6399 6.9222 6.9222 7.2402 7.2402 7.3752 7.3752 7.4411 7.4411 7.7331 7.7331 7.8262 7.8262 10.1904 10.1904 10.9543 10.9543 11.0462 11.0462 11.2328 11.2328 k = 0.0000 0.0341 0.2261 ( 4254 PWs) bands (ev): -4.9501 -4.9501 -3.8144 -3.8144 -2.3904 -2.3904 3.6100 3.6100 5.8317 5.8317 5.9502 5.9502 6.1180 6.1180 6.6352 6.6352 6.9502 6.9502 7.2586 7.2586 7.3990 7.3990 7.4651 7.4651 7.7231 7.7231 7.8192 7.8192 10.2258 10.2258 10.9748 10.9748 11.0042 11.0042 11.2107 11.2107 k = 0.0000 0.0455 0.2261 ( 4258 PWs) bands (ev): -4.9434 -4.9434 -3.8086 -3.8086 -2.3842 -2.3842 3.6167 3.6167 5.7728 5.7728 5.9410 5.9410 6.0137 6.0137 6.6300 6.6300 6.9823 6.9823 7.2756 7.2756 7.4198 7.4198 7.4987 7.4987 7.7089 7.7089 7.8217 7.8217 10.2735 10.2735 10.9451 10.9451 11.0162 11.0162 11.1796 11.1796 k = 0.0000 0.0568 0.2261 ( 4256 PWs) bands (ev): -4.9349 -4.9349 -3.8011 -3.8011 -2.3762 -2.3762 3.6252 3.6252 5.7010 5.7010 5.8922 5.8922 5.9349 5.9349 6.6239 6.6239 7.0150 7.0150 7.2904 7.2904 7.4267 7.4267 7.5421 7.5421 7.6865 7.6865 7.8456 7.8456 10.3321 10.3321 10.8930 10.8930 11.0572 11.0572 11.1396 11.1396 k = 0.0000 0.0682 0.2261 ( 4254 PWs) bands (ev): -4.9244 -4.9244 -3.7921 -3.7921 -2.3665 -2.3665 3.6354 3.6354 5.6204 5.6204 5.7610 5.7610 5.9275 5.9275 6.6160 6.6160 7.0458 7.0458 7.3024 7.3024 7.4171 7.4171 7.5947 7.5947 7.6554 7.6554 7.8933 7.8933 10.4000 10.4000 10.8401 10.8401 11.0879 11.0879 11.1101 11.1101 k = 0.0000 0.0795 0.2261 ( 4250 PWs) bands (ev): -4.9121 -4.9121 -3.7815 -3.7815 -2.3549 -2.3549 3.6471 3.6471 5.5340 5.5340 5.6211 5.6211 5.9204 5.9204 6.6050 6.6050 7.0736 7.0736 7.3079 7.3079 7.3990 7.3990 7.6151 7.6151 7.6589 7.6589 7.9586 7.9586 10.4756 10.4756 10.7883 10.7883 11.0344 11.0344 11.1647 11.1647 k = 0.0000 0.0909 0.2261 ( 4242 PWs) bands (ev): -4.8980 -4.8980 -3.7696 -3.7696 -2.3415 -2.3415 3.6601 3.6601 5.4432 5.4432 5.4758 5.4758 5.9128 5.9128 6.5896 6.5896 7.0978 7.0978 7.2986 7.2986 7.3857 7.3857 7.5760 7.5760 7.7263 7.7263 8.0344 8.0344 10.5570 10.5570 10.7385 10.7385 10.9733 10.9733 11.2261 11.2261 k = 0.0000 0.1023 0.2261 ( 4242 PWs) bands (ev): -4.8821 -4.8821 -3.7563 -3.7563 -2.3262 -2.3262 3.6741 3.6741 5.3242 5.3242 5.3523 5.3523 5.9046 5.9046 6.5682 6.5682 7.1186 7.1186 7.2728 7.2728 7.3800 7.3800 7.5400 7.5400 7.7995 7.7995 8.1161 8.1161 10.6413 10.6413 10.6924 10.6924 10.9081 10.9081 11.2843 11.2843 k = 0.0000 0.1136 0.2261 ( 4238 PWs) bands (ev): -4.8644 -4.8644 -3.7418 -3.7418 -2.3090 -2.3090 3.6886 3.6886 5.1727 5.1727 5.2576 5.2576 5.8958 5.8958 6.5389 6.5389 7.1359 7.1359 7.2409 7.2409 7.3665 7.3665 7.5187 7.5187 7.8761 7.8761 8.2011 8.2011 10.6431 10.6431 10.7337 10.7337 10.8414 10.8414 11.2983 11.2983 k = 0.0000 0.1250 0.2261 ( 4238 PWs) bands (ev): -4.8450 -4.8450 -3.7261 -3.7261 -2.2899 -2.2899 3.7029 3.7029 5.0200 5.0200 5.1629 5.1629 5.8864 5.8864 6.5004 6.5004 7.1488 7.1488 7.2117 7.2117 7.3342 7.3342 7.5198 7.5198 7.9545 7.9545 8.2879 8.2879 10.6012 10.6012 10.7657 10.7657 10.8314 10.8314 11.2850 11.2850 k = 0.0000 0.1364 0.2261 ( 4240 PWs) bands (ev): -4.8238 -4.8238 -3.7095 -3.7095 -2.2687 -2.2687 3.7157 3.7157 4.8683 4.8683 5.0685 5.0685 5.8763 5.8763 6.4518 6.4518 7.1535 7.1535 7.1919 7.1919 7.2881 7.2881 7.5381 7.5381 8.0335 8.0335 8.3758 8.3758 10.5614 10.5614 10.6999 10.6999 10.9216 10.9216 11.2680 11.2680 k = 0.0000 0.1477 0.2261 ( 4244 PWs) bands (ev): -4.8010 -4.8010 -3.6920 -3.6920 -2.2456 -2.2456 3.7252 3.7252 4.7204 4.7204 4.9747 4.9747 5.8657 5.8657 6.3930 6.3930 7.1447 7.1447 7.1849 7.1849 7.2394 7.2394 7.5661 7.5661 8.1120 8.1120 8.4645 8.4645 10.5241 10.5241 10.6337 10.6337 11.0147 11.0147 11.2502 11.2502 k = 0.0000 0.1591 0.2261 ( 4244 PWs) bands (ev): -4.7766 -4.7766 -3.6739 -3.6739 -2.2203 -2.2203 3.7281 3.7281 4.5800 4.5800 4.8821 4.8821 5.8545 5.8545 6.3247 6.3247 7.1226 7.1226 7.1727 7.1727 7.2096 7.2096 7.6001 7.6001 8.1889 8.1889 8.5538 8.5538 10.4888 10.4888 10.5711 10.5711 11.1076 11.1076 11.2325 11.2325 k = 0.0000 0.1705 0.2261 ( 4248 PWs) bands (ev): -4.7506 -4.7506 -3.6552 -3.6552 -2.1928 -2.1928 3.7188 3.7188 4.4530 4.4530 4.7910 4.7910 5.8428 5.8428 6.2482 6.2482 7.0782 7.0782 7.1592 7.1592 7.2053 7.2053 7.6386 7.6386 8.2634 8.2634 8.6437 8.6437 10.4543 10.4543 10.5150 10.5150 11.1990 11.1990 11.2158 11.2158 k = 0.0000 0.1818 0.2261 ( 4252 PWs) bands (ev): -4.7231 -4.7231 -3.6361 -3.6361 -2.1631 -2.1631 3.6891 3.6891 4.3479 4.3479 4.7019 4.7019 5.8307 5.8307 6.1650 6.1650 7.0196 7.0196 7.1582 7.1582 7.2043 7.2043 7.6808 7.6808 8.3344 8.3344 8.7342 8.7342 10.4180 10.4180 10.4690 10.4690 11.1989 11.1989 11.2898 11.2898 k = 0.0000 0.1932 0.2261 ( 4252 PWs) bands (ev): -4.6940 -4.6940 -3.6169 -3.6169 -2.1311 -2.1311 3.6305 3.6305 4.2738 4.2738 4.6151 4.6151 5.8183 5.8183 6.0766 6.0766 6.9567 6.9567 7.1646 7.1646 7.2012 7.2012 7.7263 7.7263 8.4010 8.4010 8.8254 8.8254 10.3794 10.3794 10.4351 10.4351 11.1842 11.1842 11.3773 11.3773 k = 0.0000 0.2045 0.2261 ( 4260 PWs) bands (ev): -4.6636 -4.6636 -3.5977 -3.5977 -2.0966 -2.0966 3.5401 3.5401 4.2337 4.2337 4.5309 4.5309 5.8056 5.8056 5.9842 5.9842 6.8923 6.8923 7.1762 7.1762 7.1947 7.1947 7.7748 7.7748 8.4622 8.4622 8.9173 8.9173 10.3427 10.3427 10.4101 10.4101 11.1716 11.1716 11.4616 11.4616 k = 0.0000 0.2159 0.2261 ( 4264 PWs) bands (ev): -4.6319 -4.6319 -3.5788 -3.5788 -2.0596 -2.0596 3.4234 3.4234 4.2222 4.2222 4.4495 4.4495 5.7927 5.7927 5.8889 5.8889 6.8277 6.8277 7.1838 7.1838 7.1919 7.1919 7.8263 7.8263 8.5172 8.5172 9.0101 9.0101 10.3120 10.3120 10.3909 10.3909 11.1614 11.1614 11.5416 11.5416 k = 0.0000 0.2273 0.2261 ( 4258 PWs) bands (ev): -4.5988 -4.5988 -3.5604 -3.5604 -2.0200 -2.0200 3.2894 3.2894 4.2306 4.2306 4.3712 4.3712 5.7773 5.7773 5.7940 5.7940 6.7633 6.7633 7.1688 7.1688 7.2105 7.2105 7.8806 7.8806 8.5649 8.5649 9.1036 9.1036 10.2897 10.2897 10.3758 10.3758 11.1543 11.1543 11.6162 11.6162 k = 0.0000 0.2386 0.2261 ( 4254 PWs) bands (ev): -4.5646 -4.5646 -3.5426 -3.5426 -1.9778 -1.9778 3.1448 3.1448 4.2520 4.2520 4.2965 4.2965 5.6918 5.6918 5.7680 5.7680 6.6996 6.6996 7.1487 7.1487 7.2319 7.2319 7.9377 7.9377 8.6048 8.6048 9.1980 9.1980 10.2769 10.2769 10.3644 10.3644 11.1509 11.1509 11.6841 11.6841 k = 0.0000 0.2500 0.2261 ( 4248 PWs) bands (ev): -4.5292 -4.5292 -3.5258 -3.5258 -1.9327 -1.9327 2.9944 2.9944 4.2245 4.2245 4.2832 4.2832 5.5928 5.5928 5.7551 5.7551 6.6369 6.6369 7.1236 7.1236 7.2556 7.2556 7.9973 7.9973 8.6364 8.6364 9.2933 9.2933 10.2738 10.2738 10.3563 10.3563 11.1517 11.1517 11.7443 11.7443 k = 0.0000 0.2614 0.2261 ( 4248 PWs) bands (ev): -4.4927 -4.4927 -3.5101 -3.5101 -1.8847 -1.8847 2.8406 2.8406 4.1572 4.1572 4.3197 4.3197 5.4935 5.4935 5.7427 5.7427 6.5753 6.5753 7.0934 7.0934 7.2813 7.2813 8.0595 8.0595 8.6593 8.6593 9.3893 9.3893 10.2797 10.2797 10.3518 10.3518 11.1575 11.1575 11.7962 11.7962 k = 0.0000 0.2727 0.2261 ( 4248 PWs) bands (ev): -4.4553 -4.4553 -3.4957 -3.4957 -1.8338 -1.8338 2.6852 2.6852 4.0937 4.0937 4.3611 4.3611 5.3946 5.3946 5.7306 5.7306 6.5151 6.5151 7.0579 7.0579 7.3087 7.3087 8.1242 8.1242 8.6739 8.6739 9.4859 9.4859 10.2928 10.2928 10.3518 10.3518 11.1689 11.1689 11.8405 11.8405 k = 0.0000 0.2841 0.2261 ( 4248 PWs) bands (ev): -4.4170 -4.4170 -3.4829 -3.4829 -1.7798 -1.7798 2.5292 2.5292 4.0345 4.0345 4.4060 4.4060 5.2967 5.2967 5.7191 5.7191 6.4564 6.4564 7.0173 7.0173 7.3377 7.3377 8.1912 8.1912 8.6805 8.6805 9.5830 9.5830 10.3079 10.3079 10.3600 10.3600 11.1864 11.1864 11.8789 11.8789 k = 0.0000 0.2955 0.2261 ( 4252 PWs) bands (ev): -4.3779 -4.3779 -3.4718 -3.4718 -1.7226 -1.7226 2.3733 2.3733 3.9796 3.9796 4.4536 4.4536 5.2003 5.2003 5.7081 5.7081 6.3994 6.3994 6.9717 6.9717 7.3681 7.3681 8.2603 8.2603 8.6800 8.6800 9.6805 9.6805 10.3183 10.3183 10.3816 10.3816 11.2106 11.2106 11.9132 11.9132 k = 0.0000 0.3068 0.2261 ( 4248 PWs) bands (ev): -4.3381 -4.3381 -3.4627 -3.4627 -1.6623 -1.6623 2.2181 2.2181 3.9293 3.9293 4.5031 4.5031 5.1062 5.1062 5.6979 5.6979 6.3441 6.3441 6.9215 6.9215 7.3997 7.3997 8.3314 8.3314 8.6731 8.6731 9.7779 9.7779 10.3232 10.3232 10.4149 10.4149 11.2420 11.2420 11.9453 11.9453 k = 0.0000 0.3182 0.2261 ( 4250 PWs) bands (ev): -4.2977 -4.2977 -3.4556 -3.4556 -1.5986 -1.5986 2.0639 2.0639 3.8837 3.8837 4.5532 4.5532 5.0155 5.0155 5.6885 5.6885 6.2907 6.2907 6.8668 6.8668 7.4325 7.4325 8.4039 8.4039 8.6613 8.6613 9.8751 9.8751 10.3255 10.3255 10.4552 10.4552 11.2810 11.2810 11.9764 11.9764 k = 0.0000 0.3295 0.2261 ( 4252 PWs) bands (ev): -4.2569 -4.2569 -3.4507 -3.4507 -1.5317 -1.5317 1.9110 1.9110 3.8430 3.8430 4.6013 4.6013 4.9310 4.9310 5.6800 5.6800 6.2392 6.2392 6.8081 6.8081 7.4664 7.4664 8.4761 8.4761 8.6467 8.6467 9.9717 9.9717 10.3263 10.3263 10.4991 10.4991 11.3277 11.3277 12.0074 12.0074 k = 0.0000 0.3409 0.2261 ( 4248 PWs) bands (ev): -4.2156 -4.2156 -3.4482 -3.4482 -1.4614 -1.4614 1.7596 1.7596 3.8073 3.8073 4.6391 4.6391 4.8611 4.8611 5.6726 5.6726 6.1897 6.1897 6.7458 6.7458 7.5014 7.5014 8.5402 8.5402 8.6380 8.6380 10.0671 10.0671 10.3255 10.3255 10.5447 10.5447 11.3819 11.3819 12.0378 12.0378 k = 0.0000 0.3523 0.2261 ( 4260 PWs) bands (ev): -4.1742 -4.1742 -3.4482 -3.4482 -1.3878 -1.3878 1.6100 1.6100 3.7766 3.7766 4.6421 4.6421 4.8302 4.8302 5.6663 5.6663 6.1423 6.1423 6.6802 6.6802 7.5372 7.5372 8.5624 8.5624 8.6692 8.6692 10.1607 10.1607 10.3227 10.3227 10.5906 10.5906 11.4434 11.4434 12.0616 12.0616 k = 0.0000 0.3636 0.2261 ( 4256 PWs) bands (ev): -4.1325 -4.1325 -3.4506 -3.4506 -1.3107 -1.3107 1.4621 1.4621 3.7511 3.7511 4.5953 4.5953 4.8535 4.8535 5.6613 5.6613 6.0970 6.0970 6.6117 6.6117 7.5740 7.5740 8.5443 8.5443 8.7394 8.7394 10.2514 10.2514 10.3177 10.3177 10.6358 10.6358 11.5114 11.5114 12.0498 12.0498 k = 0.0000 0.3750 0.2261 ( 4262 PWs) bands (ev): -4.0909 -4.0909 -3.4556 -3.4556 -1.2303 -1.2303 1.3163 1.3163 3.7309 3.7309 4.5263 4.5263 4.9035 4.9035 5.6576 5.6576 6.0539 6.0539 6.5408 6.5408 7.6116 7.6116 8.5152 8.5152 8.8195 8.8195 10.3027 10.3027 10.3452 10.3452 10.6796 10.6796 11.5849 11.5849 12.0062 12.0062 k = 0.0000 0.3864 0.2261 ( 4262 PWs) bands (ev): -4.0494 -4.0494 -3.4631 -3.4631 -1.1466 -1.1466 1.1725 1.1725 3.7160 3.7160 4.4522 4.4522 4.9632 4.9632 5.6553 5.6553 6.0129 6.0129 6.4678 6.4678 7.6500 7.6500 8.4817 8.4817 8.9031 8.9031 10.2901 10.2901 10.4284 10.4284 10.7215 10.7215 11.6626 11.6626 11.9599 11.9599 k = 0.0000 0.3977 0.2261 ( 4266 PWs) bands (ev): -4.0082 -4.0082 -3.4733 -3.4733 -1.0595 -1.0595 1.0309 1.0309 3.7064 3.7064 4.3782 4.3782 5.0275 5.0275 5.6546 5.6546 5.9742 5.9742 6.3931 6.3931 7.6892 7.6892 8.4455 8.4455 8.9887 8.9887 10.2698 10.2698 10.5092 10.5092 10.7611 10.7611 11.7423 11.7423 11.9185 11.9185 k = 0.0000 0.4091 0.2261 ( 4260 PWs) bands (ev): -3.9674 -3.9674 -3.4860 -3.4860 -0.9691 -0.9691 0.8917 0.8917 3.7021 3.7021 4.3061 4.3061 5.0947 5.0947 5.6555 5.6555 5.9378 5.9378 6.3170 6.3170 7.7291 7.7291 8.4073 8.4073 9.0758 9.0758 10.2426 10.2426 10.5850 10.5850 10.7979 10.7979 11.8161 11.8161 11.8911 11.8911 k = 0.0000 0.4205 0.2261 ( 4264 PWs) bands (ev): -3.9271 -3.9271 -3.5013 -3.5013 -0.8753 -0.8753 0.7548 0.7548 3.7032 3.7032 4.2367 4.2367 5.1640 5.1640 5.6581 5.6581 5.9036 5.9036 6.2398 6.2398 7.7697 7.7697 8.3675 8.3675 9.1639 9.1639 10.2081 10.2081 10.6550 10.6550 10.8316 10.8316 11.8337 11.8337 11.9278 11.9278 k = 0.0000 0.4318 0.2261 ( 4272 PWs) bands (ev): -3.8875 -3.8875 -3.5190 -3.5190 -0.7784 -0.7784 0.6203 0.6203 3.7095 3.7095 4.1705 4.1705 5.2351 5.2351 5.6625 5.6625 5.8716 5.8716 6.1618 6.1618 7.8109 7.8109 8.3265 8.3265 9.2526 9.2526 10.1660 10.1660 10.7183 10.7183 10.8615 10.8615 11.8178 11.8178 12.0055 12.0055 k = 0.0000 0.4432 0.2261 ( 4274 PWs) bands (ev): -3.8487 -3.8487 -3.5391 -3.5391 -0.6782 -0.6782 0.4884 0.4884 3.7212 3.7212 4.1079 4.1079 5.3077 5.3077 5.6688 5.6688 5.8418 5.8418 6.0833 6.0833 7.8527 7.8527 8.2845 8.2845 9.3415 9.3415 10.1163 10.1163 10.7742 10.7742 10.8871 10.8871 11.8060 11.8060 12.0367 12.0367 k = 0.0000 0.4545 0.2261 ( 4268 PWs) bands (ev): -3.8109 -3.8109 -3.5616 -3.5616 -0.5749 -0.5749 0.3591 0.3591 3.7381 3.7381 4.0491 4.0491 5.3815 5.3815 5.6770 5.6770 5.8142 5.8142 6.0046 6.0046 7.8949 7.8949 8.2419 8.2419 9.4302 9.4302 10.0593 10.0593 10.8221 10.8221 10.9079 10.9079 11.8019 11.8019 11.9954 11.9954 k = 0.0000 0.4659 0.2261 ( 4264 PWs) bands (ev): -3.7742 -3.7742 -3.5863 -3.5863 -0.4685 -0.4685 0.2324 0.2324 3.7601 3.7601 3.9943 3.9943 5.4564 5.4564 5.6872 5.6872 5.7887 5.7887 5.9260 5.9260 7.9377 7.9377 8.1987 8.1987 9.5182 9.5182 9.9956 9.9956 10.8616 10.8616 10.9231 10.9231 11.8055 11.8055 11.9562 11.9562 k = 0.0000 0.4773 0.2261 ( 4264 PWs) bands (ev): -3.7389 -3.7389 -3.6131 -3.6131 -0.3590 -0.3590 0.1084 0.1084 3.7872 3.7872 3.9438 3.9438 5.5321 5.5321 5.6997 5.6997 5.7647 5.7647 5.8482 5.8482 7.9808 7.9808 8.1552 8.1552 9.6050 9.6050 9.9260 9.9260 10.8925 10.8925 10.9320 10.9320 11.8166 11.8166 11.9197 11.9197 k = 0.0000 0.4886 0.2261 ( 4268 PWs) bands (ev): -3.7049 -3.7049 -3.6419 -3.6419 -0.2465 -0.2465 -0.0127 -0.0127 3.8192 3.8192 3.8977 3.8977 5.6082 5.6082 5.7146 5.7146 5.7386 5.7386 5.7750 5.7750 8.0242 8.0242 8.1116 8.1116 9.6899 9.6899 9.8512 9.8512 10.9147 10.9147 10.9340 10.9340 11.8343 11.8343 11.8867 11.8867 k = 0.0000 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6726 -3.6726 -3.6726 -3.6726 -0.1311 -0.1311 -0.1311 -0.1311 3.8561 3.8561 3.8561 3.8561 5.6830 5.6830 5.6830 5.6830 5.7338 5.7338 5.7338 5.7338 8.0678 8.0678 8.0678 8.0678 9.7722 9.7722 9.7722 9.7722 10.9284 10.9284 10.9284 10.9284 11.8580 11.8580 11.8580 11.8580 k = 0.0000 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6726 -3.6726 -3.6726 -3.6726 -0.1311 -0.1311 -0.1311 -0.1311 3.8561 3.8561 3.8561 3.8561 5.6830 5.6830 5.6830 5.6830 5.7338 5.7338 5.7338 5.7338 8.0678 8.0678 8.0678 8.0678 9.7722 9.7722 9.7722 9.7722 10.9284 10.9284 10.9284 10.9284 11.8580 11.8580 11.8580 11.8580 k = 0.0114 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6724 -3.6724 -3.6724 -3.6724 -0.1299 -0.1299 -0.1295 -0.1295 3.8558 3.8558 3.8570 3.8570 5.6566 5.6566 5.6824 5.6824 5.7347 5.7347 5.7606 5.7606 8.0642 8.0642 8.0671 8.0671 9.7555 9.7555 9.7570 9.7570 10.9382 10.9382 10.9422 10.9422 11.8476 11.8476 11.8490 11.8490 k = 0.0227 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6720 -3.6720 -3.6720 -3.6720 -0.1260 -0.1260 -0.1251 -0.1251 3.8561 3.8561 3.8585 3.8585 5.6265 5.6265 5.6560 5.6560 5.7616 5.7616 5.7915 5.7915 8.0563 8.0563 8.0621 8.0621 9.7087 9.7087 9.7120 9.7120 10.9697 10.9697 10.9770 10.9770 11.8201 11.8201 11.8222 11.8222 k = 0.0341 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6714 -3.6714 -3.6713 -3.6713 -0.1193 -0.1193 -0.1179 -0.1179 3.8570 3.8570 3.8606 3.8606 5.5962 5.5962 5.6265 5.6265 5.7923 5.7923 5.8230 5.8230 8.0438 8.0438 8.0528 8.0528 9.6366 9.6366 9.6424 9.6424 11.0177 11.0177 11.0273 11.0273 11.7805 11.7805 11.7828 11.7828 k = 0.0455 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6705 -3.6705 -3.6704 -3.6704 -0.1098 -0.1098 -0.1080 -0.1080 3.8584 3.8584 3.8631 3.8631 5.5668 5.5668 5.5973 5.5973 5.8232 5.8232 5.8543 5.8543 8.0268 8.0268 8.0391 8.0391 9.5450 9.5450 9.5538 9.5538 11.0755 11.0755 11.0858 11.0858 11.7351 11.7351 11.7377 11.7377 k = 0.0568 0.5000 0.2261 ( 4260 PWs) bands (ev): -3.6693 -3.6693 -3.6692 -3.6692 -0.0976 -0.0976 -0.0953 -0.0953 3.8602 3.8602 3.8660 3.8660 5.5386 5.5386 5.5692 5.5692 5.8536 5.8536 5.8849 5.8849 8.0050 8.0050 8.0210 8.0210 9.4388 9.4388 9.4514 9.4514 11.1361 11.1361 11.1448 11.1448 11.6905 11.6905 11.6946 11.6946 k = 0.0682 0.5000 0.2261 ( 4256 PWs) bands (ev): -3.6679 -3.6679 -3.6678 -3.6678 -0.0826 -0.0826 -0.0799 -0.0799 3.8622 3.8622 3.8690 3.8690 5.5120 5.5120 5.5426 5.5426 5.8832 5.8832 5.9146 5.9146 7.9783 7.9783 7.9981 7.9981 9.3223 9.3223 9.3391 9.3391 11.1917 11.1917 11.1957 11.1957 11.6545 11.6545 11.6623 11.6623 k = 0.0795 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6663 -3.6663 -3.6662 -3.6662 -0.0649 -0.0649 -0.0617 -0.0617 3.8642 3.8642 3.8720 3.8720 5.4874 5.4874 5.5180 5.5180 5.9116 5.9116 5.9431 5.9431 7.9462 7.9462 7.9705 7.9705 9.1986 9.1986 9.2201 9.2201 11.2288 11.2288 11.2330 11.2330 11.6360 11.6360 11.6507 11.6507 k = 0.0909 0.5000 0.2261 ( 4260 PWs) bands (ev): -3.6644 -3.6644 -3.6643 -3.6643 -0.0444 -0.0444 -0.0408 -0.0408 3.8661 3.8661 3.8748 3.8748 5.4651 5.4651 5.4956 5.4956 5.9385 5.9385 5.9701 5.9701 7.9085 7.9085 7.9377 7.9377 9.0703 9.0703 9.0971 9.0971 11.2378 11.2378 11.2520 11.2520 11.6433 11.6433 11.6663 11.6663 k = 0.1023 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6623 -3.6623 -3.6622 -3.6622 -0.0212 -0.0212 -0.0172 -0.0172 3.8676 3.8676 3.8771 3.8771 5.4454 5.4454 5.4757 5.4757 5.9638 5.9638 5.9954 5.9954 7.8647 7.8647 7.8993 7.8993 8.9397 8.9397 8.9722 8.9722 11.2258 11.2258 11.2483 11.2483 11.6765 11.6765 11.7060 11.7060 k = 0.1136 0.5000 0.2261 ( 4268 PWs) bands (ev): -3.6600 -3.6600 -3.6598 -3.6598 0.0047 0.0047 0.0091 0.0091 3.8686 3.8686 3.8788 3.8788 5.4285 5.4285 5.4587 5.4587 5.9872 5.9872 6.0188 6.0188 7.8142 7.8142 7.8549 7.8549 8.8088 8.8088 8.8475 8.8475 11.2017 11.2017 11.2300 11.2300 11.7275 11.7275 11.7609 11.7609 k = 0.1250 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6575 -3.6575 -3.6573 -3.6573 0.0332 0.0332 0.0381 0.0381 3.8688 3.8688 3.8796 3.8796 5.4147 5.4147 5.4447 5.4447 6.0083 6.0083 6.0399 6.0399 7.7566 7.7566 7.8037 7.8037 8.6799 8.6799 8.7250 8.7250 11.1733 11.1733 11.2056 11.2056 11.7875 11.7875 11.8231 11.8231 k = 0.1364 0.5000 0.2261 ( 4268 PWs) bands (ev): -3.6548 -3.6548 -3.6546 -3.6546 0.0645 0.0645 0.0697 0.0697 3.8680 3.8680 3.8793 3.8793 5.4042 5.4042 5.4339 5.4339 6.0270 6.0270 6.0585 6.0585 7.6912 7.6912 7.7450 7.7450 8.5550 8.5550 8.6066 8.6066 11.1451 11.1451 11.1804 11.1804 11.8510 11.8510 11.8878 11.8878 k = 0.1477 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6520 -3.6520 -3.6518 -3.6518 0.0984 0.0984 0.1040 0.1040 3.8661 3.8661 3.8778 3.8778 5.3971 5.3971 5.4264 5.4264 6.0428 6.0428 6.0741 6.0741 7.6178 7.6178 7.6779 7.6779 8.4362 8.4362 8.4940 8.4940 11.1199 11.1199 11.1576 11.1576 11.9146 11.9146 11.9522 11.9522 k = 0.1591 0.5000 0.2261 ( 4268 PWs) bands (ev): -3.6490 -3.6490 -3.6488 -3.6488 0.1349 0.1349 0.1409 0.1409 3.8630 3.8630 3.8748 3.8748 5.3933 5.3933 5.4223 5.4223 6.0553 6.0553 6.0865 6.0865 7.5362 7.5362 7.6019 7.6019 8.3256 8.3256 8.3886 8.3886 11.0988 11.0988 11.1385 11.1385 11.9764 11.9764 12.0149 12.0149 k = 0.1705 0.5000 0.2261 ( 4268 PWs) bands (ev): -3.6458 -3.6458 -3.6456 -3.6456 0.1740 0.1740 0.1804 0.1804 3.8584 3.8584 3.8703 3.8703 5.3928 5.3928 5.4214 5.4214 6.0640 6.0640 6.0952 6.0952 7.4470 7.4470 7.5170 7.5170 8.2245 8.2245 8.2913 8.2913 11.0826 11.0826 11.1240 11.1240 12.0355 12.0355 12.0751 12.0751 k = 0.1818 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6426 -3.6426 -3.6423 -3.6423 0.2157 0.2157 0.2224 0.2224 3.8524 3.8524 3.8642 3.8642 5.3953 5.3953 5.4236 5.4236 6.0685 6.0685 6.0996 6.0996 7.3516 7.3516 7.4242 7.4242 8.1336 8.1336 8.2024 8.2024 11.0715 11.0715 11.1145 11.1145 12.0908 12.0908 12.1322 12.1322 k = 0.1932 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6392 -3.6392 -3.6390 -3.6390 0.2598 0.2598 0.2669 0.2669 3.8450 3.8450 3.8565 3.8565 5.4004 5.4004 5.4285 5.4285 6.0679 6.0679 6.0991 6.0991 7.2519 7.2519 7.3253 7.3253 8.0527 8.0527 8.1217 8.1217 11.0656 11.0656 11.1099 11.1099 12.1417 12.1417 12.1862 12.1862 k = 0.2045 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6357 -3.6357 -3.6355 -3.6355 0.3065 0.3065 0.3138 0.3138 3.8361 3.8361 3.8473 3.8473 5.4076 5.4076 5.4354 5.4354 6.0614 6.0614 6.0929 6.0929 7.1505 7.1505 7.2233 7.2233 7.9808 7.9808 8.0487 8.0487 11.0647 11.0647 11.1102 11.1102 12.1868 12.1868 12.2369 12.2369 k = 0.2159 0.5000 0.2261 ( 4252 PWs) bands (ev): -3.6322 -3.6322 -3.6320 -3.6320 0.3556 0.3556 0.3632 0.3632 3.8259 3.8259 3.8367 3.8367 5.4157 5.4157 5.4434 5.4434 6.0483 6.0483 6.0805 6.0805 7.0503 7.0503 7.1213 7.1213 7.9170 7.9170 7.9827 7.9827 11.0687 11.0687 11.1152 11.1152 12.2241 12.2241 12.2838 12.2838 k = 0.2273 0.5000 0.2261 ( 4248 PWs) bands (ev): -3.6286 -3.6286 -3.6284 -3.6284 0.4070 0.4070 0.4149 0.4149 3.8146 3.8146 3.8248 3.8248 5.4236 5.4236 5.4512 5.4512 6.0278 6.0278 6.0613 6.0613 6.9545 6.9545 7.0226 7.0226 7.8601 7.8601 7.9230 7.9230 11.0773 11.0773 11.1247 11.1247 12.2506 12.2506 12.3235 12.3235 k = 0.2386 0.5000 0.2261 ( 4252 PWs) bands (ev): -3.6250 -3.6250 -3.6248 -3.6248 0.4607 0.4607 0.4690 0.4690 3.8021 3.8021 3.8117 3.8117 5.4291 5.4291 5.4567 5.4567 6.0001 6.0001 6.0353 6.0353 6.8660 6.8660 6.9304 6.9304 7.8093 7.8093 7.8690 7.8690 11.0901 11.0901 11.1384 11.1384 12.2658 12.2658 12.3386 12.3386 k = 0.2500 0.5000 0.2261 ( 4252 PWs) bands (ev): -3.6214 -3.6214 -3.6212 -3.6212 0.5167 0.5167 0.5252 0.5252 3.7889 3.7889 3.7977 3.7977 5.4294 5.4294 5.4568 5.4568 5.9667 5.9667 6.0040 6.0040 6.7873 6.7873 6.8470 6.8470 7.7639 7.7639 7.8203 7.8203 11.1070 11.1070 11.1559 11.1559 12.2734 12.2734 12.3385 12.3386 k = 0.2614 0.5000 0.2261 ( 4252 PWs) bands (ev): -3.6178 -3.6178 -3.6176 -3.6176 0.5749 0.5749 0.5835 0.5835 3.7749 3.7749 3.7830 3.7830 5.4205 5.4205 5.4469 5.4469 5.9312 5.9312 5.9704 5.9704 6.7196 6.7196 6.7741 6.7741 7.7236 7.7236 7.7765 7.7765 11.1274 11.1274 11.1769 11.1769 12.2771 12.2771 12.3368 12.3368 k = 0.2727 0.5000 0.2261 ( 4244 PWs) bands (ev): -3.6142 -3.6142 -3.6140 -3.6140 0.6350 0.6350 0.6439 0.6439 3.7604 3.7604 3.7677 3.7677 5.3977 5.3977 5.4215 5.4215 5.8997 5.8997 5.9395 5.9395 6.6629 6.6629 6.7118 6.7118 7.6880 7.6880 7.7375 7.7375 11.1510 11.1510 11.2009 11.2009 12.2794 12.2794 12.3352 12.3352 k = 0.2841 0.5000 0.2261 ( 4236 PWs) bands (ev): -3.6107 -3.6107 -3.6105 -3.6105 0.6972 0.6972 0.7062 0.7062 3.7456 3.7456 3.7521 3.7521 5.3569 5.3569 5.3759 5.3759 5.8780 5.8780 5.9164 5.9164 6.6162 6.6162 6.6593 6.6593 7.6571 7.6571 7.7031 7.7031 11.1775 11.1775 11.2277 11.2277 12.2814 12.2814 12.3341 12.3341 k = 0.2955 0.5000 0.2261 ( 4224 PWs) bands (ev): -3.6072 -3.6072 -3.6070 -3.6070 0.7611 0.7611 0.7703 0.7703 3.7308 3.7308 3.7364 3.7364 5.2964 5.2964 5.3094 5.3094 5.8690 5.8690 5.9046 5.9046 6.5778 6.5778 6.6151 6.6151 7.6307 7.6307 7.6733 7.6733 11.2064 11.2064 11.2566 11.2566 12.2836 12.2836 12.3336 12.3336 k = 0.3068 0.5000 0.2261 ( 4232 PWs) bands (ev): -3.6038 -3.6038 -3.6036 -3.6036 0.8267 0.8267 0.8360 0.8360 3.7160 3.7160 3.7207 3.7207 5.2181 5.2181 5.2249 5.2249 5.8716 5.8716 5.9038 5.9038 6.5458 6.5458 6.5776 6.5776 7.6088 7.6088 7.6479 7.6479 11.2371 11.2371 11.2872 11.2872 12.2866 12.2866 12.3339 12.3339 k = 0.3182 0.5000 0.2261 ( 4244 PWs) bands (ev): -3.6005 -3.6005 -3.6003 -3.6003 0.8938 0.8938 0.9031 0.9031 3.7015 3.7015 3.7052 3.7052 5.1261 5.1261 5.1273 5.1273 5.8827 5.8827 5.9121 5.9121 6.5185 6.5185 6.5451 6.5451 7.5912 7.5912 7.6270 7.6270 11.2693 11.2693 11.3189 11.3189 12.2906 12.2906 12.3350 12.3350 k = 0.3295 0.5000 0.2261 ( 4248 PWs) bands (ev): -3.5973 -3.5973 -3.5971 -3.5971 0.9621 0.9621 0.9715 0.9715 3.6875 3.6875 3.6902 3.6902 5.0211 5.0211 5.0244 5.0244 5.8992 5.8992 5.9266 5.9266 6.4948 6.4948 6.5163 6.5163 7.5778 7.5778 7.6103 7.6103 11.3025 11.3025 11.3512 11.3512 12.2959 12.2959 12.3372 12.3372 k = 0.3409 0.5000 0.2261 ( 4260 PWs) bands (ev): -3.5942 -3.5942 -3.5940 -3.5940 1.0315 1.0315 1.0408 1.0408 3.6742 3.6742 3.6758 3.6758 4.9098 4.9098 4.9166 4.9166 5.9191 5.9191 5.9450 5.9450 6.4735 6.4735 6.4904 6.4904 7.5683 7.5683 7.5977 7.5977 11.3359 11.3359 11.3835 11.3835 12.3029 12.3029 12.3407 12.3407 k = 0.3523 0.5000 0.2261 ( 4260 PWs) bands (ev): -3.5913 -3.5913 -3.5911 -3.5911 1.1015 1.1015 1.1108 1.1108 3.6616 3.6616 3.6622 3.6622 4.7959 4.7959 4.8054 4.8054 5.9405 5.9405 5.9656 5.9656 6.4542 6.4542 6.4666 6.4666 7.5626 7.5626 7.5890 7.5890 11.3691 11.3691 11.4150 11.4150 12.3120 12.3120 12.3458 12.3458 k = 0.3636 0.5000 0.2261 ( 4252 PWs) bands (ev): -3.5885 -3.5885 -3.5883 -3.5883 1.1719 1.1719 1.1811 1.1811 3.6496 3.6496 3.6500 3.6500 4.6813 4.6813 4.6930 4.6930 5.9625 5.9625 5.9871 5.9871 6.4363 6.4363 6.4445 6.4445 7.5602 7.5602 7.5837 7.5837 11.4014 11.4014 11.4452 11.4452 12.3237 12.3237 12.3531 12.3531 k = 0.3750 0.5000 0.2261 ( 4252 PWs) bands (ev): -3.5859 -3.5859 -3.5857 -3.5857 1.2422 1.2422 1.2512 1.2512 3.6380 3.6380 3.6396 3.6396 4.5677 4.5677 4.5811 4.5811 5.9842 5.9842 6.0086 6.0086 6.4196 6.4196 6.4239 6.4239 7.5609 7.5609 7.5817 7.5817 11.4321 11.4321 11.4733 11.4733 12.3383 12.3383 12.3629 12.3629 k = 0.3864 0.5000 0.2261 ( 4252 PWs) bands (ev): -3.5835 -3.5835 -3.5833 -3.5833 1.3119 1.3119 1.3206 1.3206 3.6277 3.6277 3.6305 3.6305 4.4562 4.4562 4.4709 4.4709 6.0051 6.0051 6.0293 6.0293 6.4039 6.4039 6.4048 6.4048 7.5641 7.5641 7.5823 7.5823 11.4607 11.4607 11.4988 11.4988 12.3564 12.3564 12.3756 12.3756 k = 0.3977 0.5000 0.2261 ( 4244 PWs) bands (ev): -3.5812 -3.5812 -3.5811 -3.5811 1.3803 1.3803 1.3887 1.3887 3.6190 3.6190 3.6230 3.6230 4.3480 4.3480 4.3638 4.3638 6.0249 6.0249 6.0489 6.0489 6.3869 6.3869 6.3892 6.3892 7.5693 7.5693 7.5852 7.5852 11.4867 11.4867 11.5211 11.5211 12.3782 12.3782 12.3917 12.3917 k = 0.4091 0.5000 0.2261 ( 4236 PWs) bands (ev): -3.5792 -3.5792 -3.5791 -3.5791 1.4466 1.4466 1.4546 1.4546 3.6120 3.6120 3.6173 3.6173 4.2441 4.2441 4.2608 4.2608 6.0432 6.0432 6.0668 6.0668 6.3706 6.3706 6.3754 6.3754 7.5761 7.5761 7.5897 7.5897 11.5095 11.5095 11.5401 11.5401 12.4037 12.4037 12.4114 12.4114 k = 0.4205 0.5000 0.2261 ( 4240 PWs) bands (ev): -3.5774 -3.5774 -3.5773 -3.5773 1.5100 1.5100 1.5174 1.5174 3.6071 3.6071 3.6138 3.6138 4.1457 4.1457 4.1629 4.1629 6.0600 6.0600 6.0828 6.0828 6.3557 6.3557 6.3627 6.3627 7.5838 7.5838 7.5954 7.5954 11.5291 11.5291 11.5555 11.5555 12.4326 12.4326 12.4348 12.4348 k = 0.4318 0.5000 0.2261 ( 4236 PWs) bands (ev): -3.5758 -3.5758 -3.5757 -3.5757 1.5692 1.5692 1.5760 1.5760 3.6046 3.6046 3.6127 3.6127 4.0537 4.0537 4.0714 4.0714 6.0751 6.0751 6.0968 6.0968 6.3427 6.3427 6.3510 6.3510 7.5920 7.5920 7.6016 7.6016 11.5453 11.5453 11.5676 11.5676 12.4614 12.4614 12.4645 12.4645 k = 0.4432 0.5000 0.2261 ( 4248 PWs) bands (ev): -3.5745 -3.5745 -3.5744 -3.5744 1.6232 1.6232 1.6291 1.6291 3.6051 3.6051 3.6147 3.6147 3.9691 3.9691 3.9871 3.9871 6.0885 6.0885 6.1084 6.1084 6.3315 6.3315 6.3405 6.3405 7.6000 7.6000 7.6078 7.6078 11.5584 11.5584 11.5766 11.5766 12.4905 12.4905 12.4981 12.4981 k = 0.4545 0.5000 0.2261 ( 4252 PWs) bands (ev): -3.5733 -3.5733 -3.5733 -3.5733 1.6704 1.6704 1.6754 1.6754 3.6092 3.6092 3.6203 3.6203 3.8930 3.8930 3.9111 3.9111 6.1002 6.1002 6.1176 6.1176 6.3224 6.3224 6.3313 6.3313 7.6074 7.6074 7.6136 7.6136 11.5686 11.5686 11.5828 11.5828 12.5210 12.5210 12.5318 12.5318 k = 0.4659 0.5000 0.2261 ( 4256 PWs) bands (ev): -3.5725 -3.5725 -3.5724 -3.5724 1.7094 1.7094 1.7133 1.7133 3.6178 3.6178 3.6302 3.6302 3.8262 3.8262 3.8441 3.8441 6.1101 6.1101 6.1241 6.1241 6.3157 6.3157 6.3234 6.3234 7.6139 7.6139 7.6184 7.6184 11.5763 11.5763 11.5867 11.5867 12.5511 12.5511 12.5633 12.5633 k = 0.4773 0.5000 0.2261 ( 4260 PWs) bands (ev): -3.5718 -3.5718 -3.5718 -3.5718 1.7387 1.7387 1.7414 1.7414 3.6317 3.6317 3.6453 3.6453 3.7694 3.7694 3.7868 3.7868 6.1181 6.1181 6.1280 6.1280 6.3113 6.3113 6.3171 6.3171 7.6189 7.6189 7.6219 7.6219 11.5819 11.5819 11.5888 11.5888 12.5781 12.5781 12.5890 12.5890 k = 0.4886 0.5000 0.2261 ( 4260 PWs) bands (ev): -3.5714 -3.5714 -3.5714 -3.5714 1.7572 1.7572 1.7585 1.7585 3.6517 3.6517 3.6657 3.6657 3.7239 3.7239 3.7397 3.7397 6.1240 6.1240 6.1292 6.1292 6.3094 6.3094 6.3125 6.3125 7.6223 7.6223 7.6238 7.6238 11.5858 11.5858 11.5892 11.5892 12.5985 12.5985 12.6052 12.6052 k = 0.5000 0.5000 0.2261 ( 4248 PWs) bands (ev): -3.5713 -3.5713 -3.5713 -3.5713 1.7639 1.7639 1.7639 1.7639 3.6750 3.6750 3.6750 3.6750 3.7067 3.7067 3.7067 3.7067 6.1278 6.1278 6.1278 6.1278 6.3098 6.3098 6.3098 6.3098 7.6240 7.6240 7.6240 7.6240 11.5882 11.5882 11.5882 11.5882 12.6084 12.6084 12.6084 12.6084 k = 0.5000 0.5000 0.2261 ( 4248 PWs) bands (ev): -3.5713 -3.5713 -3.5713 -3.5713 1.7639 1.7639 1.7639 1.7639 3.6750 3.6750 3.6750 3.6750 3.7067 3.7067 3.7067 3.7067 6.1278 6.1278 6.1278 6.1278 6.3098 6.3098 6.3098 6.3098 7.6240 7.6240 7.6240 7.6240 11.5882 11.5882 11.5882 11.5882 12.6084 12.6084 12.6084 12.6084 k = 0.4919 0.4919 0.2261 ( 4256 PWs) bands (ev): -3.5720 -3.5720 -3.5709 -3.5709 1.7504 1.7504 1.7653 1.7653 3.6421 3.6421 3.6808 3.6808 3.7153 3.7153 3.7429 3.7429 6.1236 6.1236 6.1296 6.1296 6.3092 6.3092 6.3127 6.3127 7.6214 7.6214 7.6248 7.6248 11.5858 11.5858 11.5892 11.5892 12.5978 12.5978 12.6057 12.6057 k = 0.4839 0.4839 0.2261 ( 4256 PWs) bands (ev): -3.5740 -3.5740 -3.5696 -3.5696 1.7112 1.7112 1.7694 1.7694 3.6008 3.6008 3.6834 3.6834 3.7581 3.7581 3.7905 3.7905 6.1149 6.1149 6.1311 6.1311 6.3098 6.3098 6.3187 6.3187 7.6142 7.6142 7.6265 7.6265 11.5815 11.5815 11.5891 11.5891 12.5743 12.5743 12.5925 12.5925 k = 0.4758 0.4758 0.2261 ( 4252 PWs) bands (ev): -3.5774 -3.5774 -3.5675 -3.5675 1.6496 1.6496 1.7763 1.7763 3.5606 3.5606 3.6873 3.6873 3.8240 3.8240 3.8435 3.8435 6.1012 6.1012 6.1329 6.1329 6.3110 6.3110 6.3282 6.3282 7.6026 7.6026 7.6295 7.6295 11.5752 11.5752 11.5878 11.5878 12.5419 12.5419 12.5721 12.5721 k = 0.4677 0.4677 0.2261 ( 4250 PWs) bands (ev): -3.5822 -3.5822 -3.5646 -3.5646 1.5697 1.5697 1.7859 1.7859 3.5224 3.5224 3.6927 3.6927 3.8870 3.8870 3.9224 3.9224 6.0824 6.0824 6.1352 6.1352 6.3127 6.3127 6.3415 6.3415 7.5870 7.5870 7.6336 7.6336 11.5665 11.5666 11.5848 11.5848 12.5062 12.5062 12.5469 12.5469 k = 0.4597 0.4597 0.2261 ( 4250 PWs) bands (ev): -3.5883 -3.5883 -3.5609 -3.5609 1.4758 1.4758 1.7982 1.7982 3.4869 3.4869 3.6997 3.6997 3.9411 3.9411 4.0282 4.0282 6.0587 6.0587 6.1381 6.1381 6.3142 6.3142 6.3586 6.3586 7.5681 7.5681 7.6390 7.6390 11.5554 11.5554 11.5797 11.5797 12.4719 12.4719 12.5185 12.5185 k = 0.4516 0.4516 0.2261 ( 4242 PWs) bands (ev): -3.5959 -3.5959 -3.5564 -3.5564 1.3715 1.3715 1.8133 1.8133 3.4541 3.4541 3.7081 3.7081 3.9951 3.9951 4.1479 4.1479 6.0304 6.0304 6.1416 6.1416 6.3152 6.3152 6.3799 6.3799 7.5468 7.5468 7.6455 7.6455 11.5417 11.5417 11.5719 11.5719 12.4424 12.4424 12.4879 12.4879 k = 0.4435 0.4435 0.2261 ( 4244 PWs) bands (ev): -3.6048 -3.6048 -3.5513 -3.5513 1.2597 1.2597 1.8311 1.8311 3.4244 3.4244 3.7181 3.7181 4.0498 4.0498 4.2775 4.2775 5.9976 5.9976 6.1457 6.1457 6.3150 6.3150 6.4056 6.4056 7.5241 7.5241 7.6531 7.6531 11.5256 11.5256 11.5609 11.5609 12.4199 12.4199 12.4557 12.4557 k = 0.4355 0.4355 0.2261 ( 4248 PWs) bands (ev): -3.6152 -3.6152 -3.5455 -3.5455 1.1427 1.1427 1.8516 1.8516 3.3979 3.3979 3.7296 3.7296 4.1052 4.1052 4.4139 4.4139 5.9609 5.9609 6.1503 6.1503 6.3128 6.3128 6.4362 6.4362 7.5010 7.5010 7.6620 7.6620 11.5072 11.5072 11.5467 11.5467 12.4055 12.4055 12.4223 12.4223 k = 0.4274 0.4274 0.2261 ( 4246 PWs) bands (ev): -3.6270 -3.6270 -3.5390 -3.5390 1.0223 1.0223 1.8749 1.8749 3.3748 3.3748 3.7427 3.7427 4.1611 4.1611 4.5550 4.5550 5.9205 5.9205 6.1555 6.1555 6.3078 6.3078 6.4720 6.4720 7.4787 7.4787 7.6719 7.6719 11.4869 11.4869 11.5295 11.5295 12.3870 12.3870 12.4005 12.4005 k = 0.4194 0.4194 0.2261 ( 4246 PWs) bands (ev): -3.6402 -3.6402 -3.5321 -3.5321 0.8998 0.8998 1.9009 1.9009 3.3553 3.3553 3.7573 3.7573 4.2176 4.2176 4.6986 4.6986 5.8770 5.8770 6.1612 6.1612 6.2992 6.2992 6.5138 6.5138 7.4582 7.4582 7.6831 7.6831 11.4651 11.4651 11.5101 11.5101 12.3519 12.3519 12.4024 12.4024 k = 0.4113 0.4113 0.2261 ( 4258 PWs) bands (ev): -3.6549 -3.6549 -3.5246 -3.5246 0.7762 0.7762 1.9296 1.9296 3.3396 3.3396 3.7733 3.7733 4.2743 4.2743 4.8430 4.8430 5.8307 5.8307 6.1675 6.1675 6.2863 6.2863 6.5623 6.5623 7.4405 7.4405 7.6953 7.6953 11.4424 11.4424 11.4892 11.4892 12.3155 12.3155 12.4114 12.4114 k = 0.4032 0.4032 0.2261 ( 4258 PWs) bands (ev): -3.6710 -3.6710 -3.5168 -3.5168 0.6523 0.6523 1.9611 1.9611 3.3278 3.3278 3.7909 3.7909 4.3314 4.3314 4.9865 4.9865 5.7822 5.7822 6.1743 6.1743 6.2687 6.2687 6.6182 6.6182 7.4264 7.4264 7.7087 7.7087 11.4196 11.4196 11.4678 11.4678 12.2782 12.2782 12.4261 12.4261 k = 0.3952 0.3952 0.2261 ( 4254 PWs) bands (ev): -3.6886 -3.6886 -3.5087 -3.5087 0.5287 0.5287 1.9953 1.9953 3.3200 3.3200 3.8100 3.8100 4.3886 4.3886 5.1273 5.1273 5.7319 5.7319 6.1812 6.1812 6.2463 6.2463 6.6825 6.6825 7.4164 7.4164 7.7232 7.7232 11.3974 11.3974 11.4468 11.4468 12.2399 12.2399 12.4449 12.4449 k = 0.3871 0.3871 0.2261 ( 4260 PWs) bands (ev): -3.7076 -3.7076 -3.5004 -3.5004 0.4058 0.4058 2.0322 2.0322 3.3163 3.3163 3.8306 3.8306 4.4458 4.4458 5.2640 5.2640 5.6804 5.6804 6.1866 6.1866 6.2209 6.2209 6.7560 6.7560 7.4107 7.4107 7.7387 7.7387 11.3767 11.3767 11.4271 11.4271 12.2003 12.2003 12.4661 12.4661 k = 0.3790 0.3790 0.2261 ( 4252 PWs) bands (ev): -3.7281 -3.7281 -3.4919 -3.4919 0.2842 0.2842 2.0718 2.0718 3.3169 3.3169 3.8527 3.8527 4.5029 4.5029 5.3945 5.3945 5.6285 5.6285 6.1752 6.1752 6.2081 6.2081 6.8395 6.8395 7.4091 7.4091 7.7553 7.7553 11.3582 11.3582 11.4097 11.4097 12.1593 12.1593 12.4876 12.4876 k = 0.3710 0.3710 0.2261 ( 4254 PWs) bands (ev): -3.7500 -3.7500 -3.4834 -3.4834 0.1640 0.1640 2.1142 2.1142 3.3217 3.3217 3.8763 3.8763 4.5597 4.5597 5.5133 5.5133 5.5813 5.5813 6.1413 6.1413 6.2143 6.2143 6.9338 6.9338 7.4112 7.4112 7.7729 7.7729 11.3426 11.3426 11.3950 11.3950 12.1167 12.1167 12.5056 12.5056 k = 0.3629 0.3629 0.2261 ( 4254 PWs) bands (ev): -3.7733 -3.7733 -3.4750 -3.4750 0.0455 0.0455 2.1592 2.1592 3.3308 3.3308 3.9014 3.9014 4.6159 4.6159 5.5160 5.5160 5.6425 5.6425 6.1009 6.1009 6.2244 6.2244 7.0389 7.0389 7.4165 7.4165 7.7914 7.7914 11.3305 11.3305 11.3839 11.3839 12.0721 12.0721 12.5077 12.5077 k = 0.3548 0.3548 0.2261 ( 4250 PWs) bands (ev): -3.7980 -3.7980 -3.4668 -3.4668 -0.0710 -0.0710 2.2070 2.2070 3.3443 3.3443 3.9279 3.9279 4.6715 4.6715 5.4653 5.4653 5.7495 5.7495 6.0575 6.0575 6.2359 6.2359 7.1544 7.1544 7.4246 7.4246 7.8109 7.8109 11.3226 11.3226 11.3770 11.3770 12.0252 12.0252 12.4826 12.4827 k = 0.3468 0.3468 0.2261 ( 4250 PWs) bands (ev): -3.8241 -3.8241 -3.4589 -3.4589 -0.1854 -0.1854 2.2575 2.2575 3.3620 3.3620 3.9559 3.9559 4.7258 4.7258 5.4138 5.4138 5.8497 5.8497 6.0131 6.0131 6.2487 6.2487 7.2783 7.2783 7.4361 7.4361 7.8312 7.8312 11.3192 11.3192 11.3748 11.3748 11.9757 11.9757 12.4457 12.4457 k = 0.3387 0.3387 0.2261 ( 4246 PWs) bands (ev): -3.8514 -3.8514 -3.4514 -3.4514 -0.2975 -0.2975 2.3106 2.3106 3.3840 3.3840 3.9854 3.9854 4.7785 4.7785 5.3632 5.3632 5.9360 5.9360 5.9755 5.9755 6.2627 6.2627 7.3955 7.3955 7.4641 7.4641 7.8522 7.8522 11.3208 11.3208 11.3778 11.3778 11.9233 11.9233 12.4039 12.4039 k = 0.3306 0.3306 0.2261 ( 4246 PWs) bands (ev): -3.8799 -3.8799 -3.4445 -3.4445 -0.4072 -0.4072 2.3665 2.3665 3.4101 3.4101 4.0163 4.0163 4.8289 4.8289 5.3140 5.3140 5.9193 5.9193 6.0356 6.0356 6.2780 6.2780 7.4374 7.4374 7.5751 7.5751 7.8741 7.8741 11.3276 11.3276 11.3863 11.3863 11.8676 11.8676 12.3588 12.3588 k = 0.3226 0.3226 0.2261 ( 4246 PWs) bands (ev): -3.9097 -3.9097 -3.4382 -3.4382 -0.5142 -0.5142 2.4250 2.4250 3.4401 3.4401 4.0487 4.0487 4.8762 4.8762 5.2667 5.2667 5.8795 5.8795 6.1159 6.1159 6.2949 6.2949 7.4497 7.4497 7.7212 7.7212 7.8967 7.8967 11.3399 11.3399 11.4006 11.4006 11.8083 11.8083 12.3110 12.3110 k = 0.3145 0.3145 0.2261 ( 4242 PWs) bands (ev): -3.9405 -3.9405 -3.4326 -3.4326 -0.6186 -0.6186 2.4862 2.4862 3.4739 3.4739 4.0825 4.0825 4.9194 4.9194 5.2216 5.2216 5.8435 5.8435 6.1915 6.1915 6.3140 6.3140 7.4575 7.4575 7.8731 7.8731 7.9216 7.9216 11.3579 11.3579 11.4207 11.4207 11.7452 11.7452 12.2607 12.2607 k = 0.3065 0.3065 0.2261 ( 4238 PWs) bands (ev): -3.9723 -3.9723 -3.4279 -3.4279 -0.7202 -0.7202 2.5501 2.5501 3.5112 3.5112 4.1178 4.1178 4.9571 4.9571 5.1790 5.1790 5.8140 5.8140 6.2605 6.2605 6.3376 6.3376 7.4628 7.4628 7.9403 7.9403 8.0353 8.0353 11.3818 11.3818 11.4466 11.4466 11.6784 11.6784 12.2080 12.2080 k = 0.2984 0.2984 0.2261 ( 4242 PWs) bands (ev): -4.0051 -4.0051 -3.4242 -3.4242 -0.8189 -0.8189 2.6166 2.6166 3.5517 3.5517 4.1544 4.1544 4.9881 4.9881 5.1392 5.1392 5.7932 5.7932 6.3160 6.3160 6.3731 6.3731 7.4657 7.4657 7.9645 7.9645 8.1941 8.1941 11.4110 11.4110 11.4775 11.4776 11.6087 11.6087 12.1533 12.1533 k = 0.2903 0.2903 0.2261 ( 4238 PWs) bands (ev): -4.0388 -4.0388 -3.4216 -3.4216 -0.9147 -0.9147 2.6857 2.6857 3.5948 3.5948 4.1925 4.1925 5.0113 5.0113 5.1025 5.1025 5.7830 5.7830 6.3515 6.3515 6.4277 6.4277 7.4661 7.4661 7.9880 7.9880 8.3537 8.3537 11.4421 11.4421 11.5066 11.5066 11.5462 11.5462 12.0967 12.0967 k = 0.2823 0.2823 0.2261 ( 4238 PWs) bands (ev): -4.0732 -4.0732 -3.4201 -3.4201 -1.0074 -1.0074 2.7575 2.7575 3.6401 3.6401 4.2319 4.2319 5.0260 5.0260 5.0694 5.0694 5.7845 5.7845 6.3782 6.3782 6.4907 6.4907 7.4641 7.4641 8.0113 8.0113 8.5118 8.5118 11.4281 11.4281 11.5082 11.5082 11.5631 11.5631 12.0386 12.0386 k = 0.2742 0.2742 0.2261 ( 4242 PWs) bands (ev): -4.1082 -4.1082 -3.4199 -3.4199 -1.0970 -1.0970 2.8319 2.8319 3.6868 3.6868 4.2727 4.2727 5.0306 5.0306 5.0422 5.0422 5.7982 5.7982 6.4034 6.4034 6.5553 6.5553 7.4596 7.4596 8.0342 8.0342 8.6672 8.6672 11.3511 11.3511 11.5512 11.5512 11.6074 11.6074 11.9792 11.9792 k = 0.2661 0.2661 0.2261 ( 4238 PWs) bands (ev): -4.1438 -4.1438 -3.4210 -3.4210 -1.1834 -1.1834 2.9089 2.9089 3.7341 3.7341 4.3150 4.3150 5.0113 5.0113 5.0366 5.0366 5.8232 5.8232 6.4289 6.4289 6.6199 6.6199 7.4528 7.4528 8.0565 8.0565 8.8183 8.8183 11.2627 11.2627 11.6058 11.6058 11.6561 11.6561 11.9190 11.9190 k = 0.2581 0.2581 0.2261 ( 4236 PWs) bands (ev): -4.1798 -4.1798 -3.4235 -3.4235 -1.2666 -1.2666 2.9885 2.9885 3.7808 3.7808 4.3585 4.3585 4.9894 4.9894 5.0341 5.0341 5.8582 5.8582 6.4554 6.4554 6.6841 6.6841 7.4438 7.4438 8.0779 8.0779 8.9641 8.9641 11.1686 11.1686 11.6666 11.6666 11.7069 11.7069 11.8586 11.8586 k = 0.2500 0.2500 0.2261 ( 4236 PWs) bands (ev): -4.2162 -4.2162 -3.4275 -3.4275 -1.3466 -1.3466 3.0707 3.0707 3.8258 3.8258 4.4034 4.4034 4.9712 4.9712 5.0313 5.0313 5.9014 5.9014 6.4830 6.4830 6.7478 6.7478 7.4330 7.4330 8.0981 8.0981 9.1034 9.1034 11.0700 11.0700 11.7313 11.7313 11.7565 11.7565 11.8009 11.8009 k = 0.2419 0.2419 0.2261 ( 4240 PWs) bands (ev): -4.2527 -4.2527 -3.4329 -3.4329 -1.4232 -1.4232 3.1554 3.1554 3.8676 3.8676 4.4496 4.4496 4.9570 4.9570 5.0312 5.0312 5.9513 5.9513 6.5119 6.5119 6.8108 6.8108 7.4204 7.4204 8.1169 8.1169 9.2355 9.2355 10.9672 10.9672 11.7338 11.7338 11.7962 11.7962 11.8171 11.8171 k = 0.2339 0.2339 0.2261 ( 4244 PWs) bands (ev): -4.2894 -4.2894 -3.4398 -3.4398 -1.4965 -1.4965 3.2427 3.2427 3.9047 3.9047 4.4971 4.4971 4.9470 4.9470 5.0364 5.0364 6.0062 6.0062 6.5422 6.5422 6.8729 6.8729 7.4064 7.4064 8.1339 8.1339 9.3597 9.3597 10.8605 10.8605 11.6757 11.6757 11.8531 11.8531 11.8720 11.8720 k = 0.2258 0.2258 0.2261 ( 4232 PWs) bands (ev): -4.3261 -4.3261 -3.4482 -3.4482 -1.5664 -1.5664 3.3324 3.3324 3.9355 3.9355 4.5458 4.5458 4.9414 4.9414 5.0495 5.0495 6.0651 6.0651 6.5740 6.5740 6.9340 6.9340 7.3913 7.3913 8.1487 8.1487 9.4755 9.4755 10.7504 10.7504 11.6180 11.6180 11.8707 11.8707 11.9014 11.9014 k = 0.2177 0.2177 0.2261 ( 4236 PWs) bands (ev): -4.3626 -4.3626 -3.4581 -3.4581 -1.6330 -1.6330 3.4247 3.4247 3.9589 3.9589 4.5958 4.5958 4.9400 4.9400 5.0724 5.0724 6.1270 6.1270 6.6072 6.6072 6.9937 6.9937 7.3754 7.3754 8.1610 8.1610 9.5827 9.5827 10.6370 10.6370 11.5623 11.5623 11.7833 11.7833 11.9419 11.9419 k = 0.2097 0.2097 0.2261 ( 4236 PWs) bands (ev): -4.3989 -4.3989 -3.4694 -3.4694 -1.6963 -1.6963 3.5193 3.5193 3.9742 3.9742 4.6469 4.6469 4.9430 4.9430 5.1063 5.1063 6.1911 6.1911 6.6418 6.6418 7.0517 7.0517 7.3590 7.3590 8.1704 8.1704 9.6814 9.6814 10.5207 10.5207 11.5091 11.5091 11.6901 11.6901 11.9755 11.9755 k = 0.2016 0.2016 0.2261 ( 4232 PWs) bands (ev): -4.4348 -4.4348 -3.4820 -3.4820 -1.7563 -1.7563 3.6164 3.6164 3.9814 3.9814 4.6992 4.6992 4.9503 4.9503 5.1514 5.1514 6.2568 6.2568 6.6779 6.6779 7.1076 7.1076 7.3424 7.3424 8.1765 8.1765 9.7717 9.7717 10.4017 10.4017 11.4592 11.4592 11.5988 11.5988 12.0007 12.0007 k = 0.1935 0.1935 0.2261 ( 4236 PWs) bands (ev): -4.4703 -4.4703 -3.4959 -3.4959 -1.8130 -1.8130 3.7159 3.7159 3.9809 3.9809 4.7526 4.7526 4.9620 4.9620 5.2075 5.2075 6.3235 6.3235 6.7155 6.7155 7.1608 7.1608 7.3260 7.3260 8.1789 8.1789 9.8537 9.8537 10.2803 10.2803 11.4129 11.4129 11.5118 11.5118 12.0158 12.0158 k = 0.1855 0.1855 0.2261 ( 4232 PWs) bands (ev): -4.5052 -4.5052 -3.5110 -3.5110 -1.8665 -1.8665 3.8176 3.8176 3.9738 3.9738 4.8069 4.8069 4.9780 4.9780 5.2734 5.2734 6.3909 6.3909 6.7545 6.7545 7.2107 7.2107 7.3101 7.3101 8.1773 8.1773 9.9276 9.9276 10.1571 10.1571 11.3709 11.3709 11.4306 11.4306 12.0184 12.0184 k = 0.1774 0.1774 0.2261 ( 4244 PWs) bands (ev): -4.5394 -4.5394 -3.5271 -3.5271 -1.9168 -1.9168 3.9217 3.9217 3.9613 3.9613 4.8621 4.8621 4.9985 4.9985 5.3480 5.3480 6.4584 6.4584 6.7949 6.7949 7.2565 7.2565 7.2952 7.2952 8.1713 8.1713 9.9896 9.9896 10.0363 10.0363 11.3329 11.3329 11.3571 11.3571 12.0056 12.0056 k = 0.1694 0.1694 0.2261 ( 4248 PWs) bands (ev): -4.5729 -4.5729 -3.5442 -3.5442 -1.9641 -1.9641 3.9443 3.9443 4.0281 4.0281 4.9178 4.9178 5.0234 5.0234 5.4297 5.4297 6.5257 6.5257 6.8367 6.8367 7.2805 7.2805 7.2988 7.2988 8.1608 8.1608 9.9010 9.9010 10.0575 10.0575 11.2875 11.2875 11.3045 11.3045 11.9757 11.9757 k = 0.1613 0.1613 0.2261 ( 4258 PWs) bands (ev): -4.6055 -4.6055 -3.5619 -3.5619 -2.0084 -2.0084 3.9243 3.9243 4.1366 4.1366 4.9738 4.9738 5.0530 5.0530 5.5171 5.5171 6.5924 6.5924 6.8798 6.8798 7.2689 7.2689 7.3343 7.3343 8.1455 8.1455 9.7726 9.7726 10.1105 10.1105 11.2321 11.2321 11.2766 11.2766 11.9305 11.9305 k = 0.1532 0.1532 0.2261 ( 4258 PWs) bands (ev): -4.6371 -4.6371 -3.5802 -3.5802 -2.0498 -2.0498 3.9020 3.9020 4.2471 4.2471 5.0292 5.0292 5.0879 5.0879 5.6088 5.6088 6.6578 6.6578 6.9241 6.9241 7.2591 7.2591 7.3641 7.3641 8.1253 8.1253 9.6422 9.6422 10.1586 10.1586 11.1854 11.1854 11.2554 11.2554 11.8658 11.8658 k = 0.1452 0.1452 0.2261 ( 4258 PWs) bands (ev): -4.6676 -4.6676 -3.5989 -3.5989 -2.0884 -2.0884 3.8784 3.8784 4.3598 4.3598 5.0827 5.0827 5.1293 5.1293 5.7034 5.7034 6.7216 6.7216 6.9694 6.9694 7.2523 7.2523 7.3870 7.3870 8.1004 8.1004 9.5105 9.5105 10.2024 10.2024 11.1487 11.1487 11.2401 11.2401 11.7672 11.7672 k = 0.1371 0.1371 0.2261 ( 4258 PWs) bands (ev): -4.6970 -4.6970 -3.6179 -3.6179 -2.1242 -2.1242 3.8540 3.8540 4.4743 4.4743 5.1330 5.1330 5.1779 5.1779 5.7995 5.7995 6.7830 6.7830 7.0156 7.0156 7.2491 7.2491 7.4025 7.4025 8.0708 8.0708 9.3777 9.3777 10.2428 10.2428 11.1220 11.1220 11.2305 11.2305 11.6530 11.6530 k = 0.1290 0.1290 0.2261 ( 4240 PWs) bands (ev): -4.7252 -4.7252 -3.6368 -3.6368 -2.1575 -2.1575 3.8294 3.8294 4.5907 4.5907 5.1813 5.1813 5.2324 5.2324 5.8959 5.8959 6.8412 6.8412 7.0624 7.0624 7.2508 7.2508 7.4100 7.4100 8.0367 8.0367 9.2441 9.2441 10.2814 10.2814 11.1048 11.1048 11.2263 11.2263 11.5325 11.5325 k = 0.1210 0.1210 0.2261 ( 4256 PWs) bands (ev): -4.7521 -4.7521 -3.6557 -3.6557 -2.1883 -2.1883 3.8050 3.8050 4.7087 4.7087 5.2298 5.2298 5.2902 5.2902 5.9911 5.9911 6.8953 6.8953 7.1096 7.1096 7.2586 7.2586 7.4094 7.4094 7.9985 7.9985 9.1099 9.1099 10.3196 10.3196 11.0959 11.0959 11.2271 11.2271 11.4087 11.4087 k = 0.1129 0.1129 0.2261 ( 4256 PWs) bands (ev): -4.7776 -4.7776 -3.6742 -3.6742 -2.2167 -2.2167 3.7812 3.7812 4.8283 4.8283 5.2798 5.2798 5.3495 5.3495 6.0837 6.0837 6.9444 6.9444 7.1567 7.1567 7.2738 7.2738 7.4006 7.4006 7.9566 7.9566 8.9753 8.9753 10.3590 10.3590 11.0941 11.0941 11.2326 11.2326 11.2837 11.2837 k = 0.1048 0.1048 0.2261 ( 4252 PWs) bands (ev): -4.8016 -4.8016 -3.6922 -3.6922 -2.2427 -2.2427 3.7583 3.7583 4.9493 4.9493 5.3317 5.3317 5.4096 5.4096 6.1721 6.1721 6.9876 6.9876 7.2030 7.2030 7.2975 7.2975 7.3842 7.3842 7.9115 7.9115 8.8409 8.8409 10.4008 10.4008 11.0974 11.0974 11.1597 11.1597 11.2423 11.2423 k = 0.0968 0.0968 0.2261 ( 4246 PWs) bands (ev): -4.8241 -4.8241 -3.7095 -3.7095 -2.2666 -2.2666 3.7364 3.7364 5.0714 5.0714 5.3853 5.3853 5.4697 5.4697 6.2549 6.2549 7.0253 7.0253 7.2475 7.2475 7.3287 7.3287 7.3624 7.3624 7.8639 7.8639 8.7069 8.7069 10.4460 10.4460 11.0348 11.0348 11.1082 11.1082 11.2549 11.2549 k = 0.0887 0.0887 0.2261 ( 4238 PWs) bands (ev): -4.8450 -4.8450 -3.7260 -3.7260 -2.2882 -2.2882 3.7159 3.7159 5.1944 5.1944 5.4406 5.4406 5.5294 5.5294 6.3305 6.3305 7.0583 7.0583 7.2834 7.2834 7.3361 7.3361 7.3725 7.3725 7.8144 7.8144 8.5739 8.5739 10.4952 10.4952 10.9163 10.9163 11.1191 11.1191 11.2693 11.2693 k = 0.0806 0.0806 0.2261 ( 4242 PWs) bands (ev): -4.8643 -4.8643 -3.7416 -3.7416 -2.3078 -2.3078 3.6967 3.6967 5.3179 5.3179 5.4971 5.4971 5.5883 5.5883 6.3977 6.3977 7.0883 7.0883 7.2747 7.2747 7.3518 7.3518 7.4170 7.4170 7.7639 7.7639 8.4428 8.4428 10.5482 10.5482 10.8023 10.8023 11.1325 11.1325 11.2794 11.2794 k = 0.0726 0.0726 0.2261 ( 4242 PWs) bands (ev): -4.8819 -4.8819 -3.7561 -3.7561 -2.3253 -2.3253 3.6791 3.6791 5.4414 5.4414 5.5541 5.5541 5.6460 5.6460 6.4557 6.4557 7.1165 7.1165 7.2360 7.2360 7.3891 7.3891 7.4658 7.4658 7.7131 7.7131 8.3148 8.3148 10.6035 10.6035 10.6960 10.6960 11.1467 11.1467 11.2566 11.2566 k = 0.0645 0.0645 0.2261 ( 4246 PWs) bands (ev): -4.8978 -4.8978 -3.7694 -3.7694 -2.3408 -2.3408 3.6631 3.6631 5.5641 5.5641 5.6112 5.6112 5.7019 5.7019 6.5043 6.5043 7.1436 7.1436 7.1902 7.1902 7.4254 7.4254 7.5163 7.5163 7.6631 7.6631 8.1916 8.1916 10.5868 10.5868 10.6721 10.6721 11.1594 11.1594 11.2076 11.2076 k = 0.0565 0.0565 0.2261 ( 4254 PWs) bands (ev): -4.9119 -4.9119 -3.7813 -3.7813 -2.3545 -2.3545 3.6488 3.6488 5.6657 5.6657 5.6866 5.6866 5.7555 5.7555 6.5438 6.5438 7.1402 7.1402 7.1705 7.1705 7.4554 7.4554 7.5666 7.5666 7.6148 7.6148 8.0765 8.0765 10.4959 10.4959 10.7334 10.7334 11.1450 11.1450 11.1835 11.1835 k = 0.0484 0.0484 0.2261 ( 4246 PWs) bands (ev): -4.9243 -4.9243 -3.7919 -3.7919 -2.3662 -2.3662 3.6364 3.6364 5.7197 5.7197 5.7992 5.7992 5.8116 5.8116 6.5750 6.5750 7.0903 7.0903 7.1942 7.1942 7.4741 7.4741 7.5697 7.5697 7.6146 7.6146 7.9748 7.9748 10.4123 10.4123 10.7985 10.7985 11.0980 11.0980 11.1941 11.1941 k = 0.0403 0.0403 0.2261 ( 4252 PWs) bands (ev): -4.9347 -4.9347 -3.8010 -3.8010 -2.3760 -2.3760 3.6257 3.6257 5.7694 5.7694 5.8513 5.8513 5.9204 5.9204 6.5990 6.5990 7.0412 7.0412 7.2148 7.2148 7.4748 7.4748 7.5293 7.5293 7.6576 7.6576 7.8947 7.8947 10.3387 10.3387 10.8642 10.8642 11.0529 11.0529 11.2063 11.2063 k = 0.0323 0.0323 0.2261 ( 4252 PWs) bands (ev): -4.9433 -4.9433 -3.8085 -3.8085 -2.3841 -2.3841 3.6170 3.6170 5.8134 5.8134 5.8933 5.8933 6.0275 6.0275 6.6169 6.6169 6.9952 6.9952 7.2303 7.2303 7.4530 7.4530 7.4942 7.4942 7.6926 7.6926 7.8454 7.8454 10.2766 10.2766 10.9280 10.9280 11.0139 11.0139 11.2178 11.2178 k = 0.0242 0.0242 0.2261 ( 4258 PWs) bands (ev): -4.9500 -4.9500 -3.8144 -3.8144 -2.3903 -2.3903 3.6101 3.6101 5.8498 5.8498 5.9290 5.9290 6.1233 6.1233 6.6298 6.6298 6.9551 6.9551 7.2379 7.2379 7.4160 7.4160 7.4640 7.4640 7.7171 7.7171 7.8270 7.8270 10.2270 10.2270 10.9729 10.9729 10.9970 10.9970 11.2282 11.2282 k = 0.0161 0.0161 0.2261 ( 4258 PWs) bands (ev): -4.9548 -4.9548 -3.8186 -3.8186 -2.3948 -2.3948 3.6052 3.6052 5.8771 5.8771 5.9569 5.9569 6.2017 6.2017 6.6385 6.6385 6.9234 6.9234 7.2347 7.2347 7.3801 7.3801 7.4410 7.4410 7.7318 7.7318 7.8276 7.8276 10.1908 10.1908 10.9543 10.9543 11.0435 11.0435 11.2379 11.2379 k = 0.0081 0.0081 0.2261 ( 4266 PWs) bands (ev): -4.9577 -4.9577 -3.8212 -3.8212 -2.3974 -2.3974 3.6023 3.6023 5.8939 5.8939 5.9747 5.9747 6.2544 6.2544 6.6435 6.6435 6.9031 6.9031 7.2237 7.2237 7.3587 7.3587 7.4269 7.4269 7.7397 7.7397 7.8332 7.8332 10.1688 10.1688 10.9398 10.9398 11.0798 11.0798 11.2464 11.2464 k = 0.0000 0.0000 0.2261 ( 4266 PWs) bands (ev): -4.9587 -4.9587 -3.8221 -3.8221 -2.3983 -2.3983 3.6013 3.6013 5.8996 5.8996 5.9809 5.9809 6.2732 6.2732 6.6451 6.6451 6.8960 6.8960 7.2173 7.2173 7.3525 7.3525 7.4221 7.4221 7.7422 7.7422 7.8359 7.8359 10.1614 10.1614 10.9349 10.9349 11.0932 11.0932 11.2504 11.2504 k = 0.0000 0.5000-0.0000 ( 4268 PWs) bands (ev): -3.6835 -3.6835 -3.6835 -3.6835 -0.0310 -0.0310 -0.0310 -0.0310 3.4074 3.4074 3.4074 3.4074 5.7469 5.7469 5.7469 5.7469 6.1589 6.1589 6.1589 6.1589 8.2733 8.2733 8.2733 8.2733 9.4917 9.4917 9.4917 9.4917 10.7538 10.7538 10.7538 10.7538 11.9321 11.9321 11.9321 11.9321 k = 0.0000 0.5000 0.0113 ( 4270 PWs) bands (ev): -3.6834 -3.6834 -3.6834 -3.6834 -0.0317 -0.0317 -0.0317 -0.0317 3.4098 3.4098 3.4098 3.4098 5.7467 5.7467 5.7467 5.7467 6.1565 6.1565 6.1565 6.1565 8.2719 8.2719 8.2719 8.2719 9.4931 9.4931 9.4931 9.4931 10.7542 10.7542 10.7542 10.7542 11.9370 11.9370 11.9370 11.9370 k = 0.0000 0.5000 0.0226 ( 4266 PWs) bands (ev): -3.6832 -3.6832 -3.6832 -3.6832 -0.0336 -0.0336 -0.0336 -0.0336 3.4169 3.4169 3.4169 3.4169 5.7464 5.7464 5.7464 5.7464 6.1492 6.1492 6.1492 6.1492 8.2676 8.2676 8.2676 8.2676 9.4975 9.4975 9.4975 9.4975 10.7553 10.7553 10.7553 10.7553 11.9516 11.9516 11.9516 11.9516 k = 0.0000 0.5000 0.0339 ( 4270 PWs) bands (ev): -3.6829 -3.6829 -3.6829 -3.6829 -0.0367 -0.0367 -0.0367 -0.0367 3.4285 3.4285 3.4285 3.4285 5.7458 5.7458 5.7458 5.7458 6.1372 6.1372 6.1372 6.1372 8.2606 8.2606 8.2606 8.2606 9.5046 9.5046 9.5046 9.5046 10.7574 10.7574 10.7574 10.7574 11.9751 11.9751 11.9751 11.9751 k = 0.0000 0.5000 0.0452 ( 4274 PWs) bands (ev): -3.6824 -3.6824 -3.6824 -3.6824 -0.0410 -0.0410 -0.0410 -0.0410 3.4446 3.4446 3.4446 3.4446 5.7450 5.7450 5.7450 5.7450 6.1206 6.1206 6.1206 6.1206 8.2511 8.2511 8.2511 8.2511 9.5145 9.5145 9.5145 9.5145 10.7607 10.7607 10.7607 10.7607 12.0063 12.0063 12.0063 12.0064 k = 0.0000 0.5000 0.0565 ( 4266 PWs) bands (ev): -3.6819 -3.6819 -3.6819 -3.6819 -0.0463 -0.0463 -0.0463 -0.0463 3.4648 3.4648 3.4648 3.4648 5.7440 5.7440 5.7440 5.7440 6.0998 6.0998 6.0998 6.0998 8.2395 8.2395 8.2395 8.2395 9.5269 9.5269 9.5269 9.5269 10.7655 10.7655 10.7655 10.7655 12.0439 12.0439 12.0439 12.0439 k = 0.0000 0.5000 0.0678 ( 4264 PWs) bands (ev): -3.6812 -3.6812 -3.6812 -3.6812 -0.0525 -0.0525 -0.0525 -0.0525 3.4887 3.4887 3.4887 3.4887 5.7428 5.7428 5.7428 5.7428 6.0750 6.0750 6.0750 6.0750 8.2261 8.2261 8.2261 8.2261 9.5418 9.5418 9.5418 9.5418 10.7720 10.7720 10.7720 10.7720 12.0859 12.0859 12.0859 12.0859 k = 0.0000 0.5000 0.0791 ( 4262 PWs) bands (ev): -3.6805 -3.6805 -3.6805 -3.6805 -0.0593 -0.0593 -0.0593 -0.0593 3.5160 3.5160 3.5160 3.5160 5.7415 5.7415 5.7415 5.7415 6.0466 6.0466 6.0466 6.0466 8.2113 8.2113 8.2113 8.2113 9.5587 9.5587 9.5587 9.5587 10.7803 10.7803 10.7803 10.7803 12.1301 12.1301 12.1301 12.1301 k = 0.0000 0.5000 0.0904 ( 4246 PWs) bands (ev): -3.6797 -3.6797 -3.6797 -3.6797 -0.0667 -0.0667 -0.0667 -0.0667 3.5461 3.5461 3.5461 3.5461 5.7401 5.7401 5.7401 5.7401 6.0153 6.0153 6.0153 6.0153 8.1957 8.1957 8.1957 8.1957 9.5775 9.5775 9.5775 9.5775 10.7905 10.7905 10.7905 10.7905 12.1740 12.1740 12.1740 12.1740 k = 0.0000 0.5000 0.1017 ( 4246 PWs) bands (ev): -3.6789 -3.6789 -3.6789 -3.6789 -0.0744 -0.0744 -0.0744 -0.0744 3.5785 3.5785 3.5785 3.5785 5.7385 5.7385 5.7385 5.7385 5.9815 5.9815 5.9815 5.9815 8.1795 8.1795 8.1795 8.1795 9.5977 9.5977 9.5977 9.5977 10.8025 10.8025 10.8025 10.8025 12.2136 12.2136 12.2136 12.2136 k = 0.0000 0.5000 0.1130 ( 4246 PWs) bands (ev): -3.6780 -3.6780 -3.6780 -3.6780 -0.0822 -0.0822 -0.0822 -0.0822 3.6125 3.6125 3.6125 3.6125 5.7369 5.7369 5.7369 5.7369 5.9460 5.9460 5.9460 5.9460 8.1633 8.1633 8.1633 8.1633 9.6190 9.6190 9.6190 9.6190 10.8159 10.8159 10.8159 10.8159 12.2353 12.2353 12.2353 12.2353 k = 0.0000 0.5000 0.1243 ( 4256 PWs) bands (ev): -3.6772 -3.6772 -3.6772 -3.6772 -0.0900 -0.0900 -0.0900 -0.0900 3.6475 3.6475 3.6475 3.6475 5.7352 5.7352 5.7352 5.7352 5.9095 5.9095 5.9095 5.9095 8.1475 8.1475 8.1475 8.1475 9.6409 9.6409 9.6409 9.6409 10.8306 10.8306 10.8306 10.8306 12.1989 12.1989 12.1989 12.1989 k = 0.0000 0.5000 0.1357 ( 4256 PWs) bands (ev): -3.6763 -3.6763 -3.6763 -3.6763 -0.0976 -0.0976 -0.0976 -0.0976 3.6825 3.6825 3.6825 3.6825 5.7335 5.7335 5.7335 5.7335 5.8730 5.8730 5.8730 5.8730 8.1324 8.1324 8.1324 8.1324 9.6630 9.6630 9.6630 9.6630 10.8459 10.8459 10.8459 10.8459 12.1382 12.1382 12.1382 12.1382 k = 0.0000 0.5000 0.1470 ( 4256 PWs) bands (ev): -3.6756 -3.6756 -3.6756 -3.6756 -0.1047 -0.1047 -0.1047 -0.1047 3.7167 3.7167 3.7167 3.7167 5.7316 5.7316 5.7316 5.7316 5.8375 5.8375 5.8375 5.8375 8.1183 8.1183 8.1183 8.1183 9.6845 9.6845 9.6845 9.6845 10.8615 10.8615 10.8615 10.8615 12.0784 12.0784 12.0784 12.0784 k = 0.0000 0.5000 0.1583 ( 4264 PWs) bands (ev): -3.6748 -3.6748 -3.6748 -3.6748 -0.1112 -0.1112 -0.1112 -0.1112 3.7492 3.7492 3.7492 3.7492 5.7293 5.7293 5.7293 5.7293 5.8042 5.8042 5.8042 5.8042 8.1056 8.1056 8.1056 8.1056 9.7050 9.7050 9.7050 9.7050 10.8767 10.8767 10.8767 10.8767 12.0236 12.0236 12.0236 12.0236 k = 0.0000 0.5000 0.1696 ( 4256 PWs) bands (ev): -3.6742 -3.6742 -3.6742 -3.6742 -0.1170 -0.1170 -0.1170 -0.1170 3.7790 3.7790 3.7790 3.7790 5.7261 5.7261 5.7261 5.7261 5.7748 5.7748 5.7748 5.7748 8.0945 8.0945 8.0945 8.0945 9.7238 9.7238 9.7238 9.7238 10.8909 10.8909 10.8909 10.8909 11.9751 11.9751 11.9751 11.9751 k = 0.0000 0.5000 0.1809 ( 4256 PWs) bands (ev): -3.6736 -3.6736 -3.6736 -3.6736 -0.1219 -0.1219 -0.1219 -0.1219 3.8052 3.8052 3.8052 3.8052 5.7199 5.7199 5.7199 5.7199 5.7524 5.7524 5.7524 5.7524 8.0851 8.0851 8.0851 8.0851 9.7403 9.7403 9.7403 9.7403 10.9035 10.9035 10.9035 10.9035 11.9341 11.9341 11.9341 11.9341 k = 0.0000 0.5000 0.1922 ( 4252 PWs) bands (ev): -3.6732 -3.6732 -3.6732 -3.6732 -0.1259 -0.1259 -0.1259 -0.1259 3.8267 3.8267 3.8267 3.8267 5.7083 5.7083 5.7083 5.7083 5.7406 5.7406 5.7406 5.7406 8.0776 8.0776 8.0776 8.0776 9.7538 9.7538 9.7538 9.7538 10.9140 10.9140 10.9140 10.9140 11.9014 11.9014 11.9014 11.9014 k = 0.0000 0.5000 0.2035 ( 4248 PWs) bands (ev): -3.6728 -3.6728 -3.6728 -3.6728 -0.1287 -0.1287 -0.1287 -0.1287 3.8428 3.8428 3.8428 3.8428 5.6953 5.6953 5.6953 5.6953 5.7361 5.7361 5.7361 5.7361 8.0722 8.0722 8.0722 8.0722 9.7639 9.7639 9.7639 9.7639 10.9219 10.9219 10.9219 10.9219 11.8774 11.8774 11.8774 11.8774 k = 0.0000 0.5000 0.2148 ( 4264 PWs) bands (ev): -3.6726 -3.6726 -3.6726 -3.6726 -0.1305 -0.1305 -0.1305 -0.1305 3.8527 3.8527 3.8527 3.8527 5.6862 5.6862 5.6862 5.6862 5.7343 5.7343 5.7343 5.7343 8.0689 8.0689 8.0689 8.0689 9.7701 9.7701 9.7701 9.7701 10.9267 10.9267 10.9267 10.9267 11.8629 11.8629 11.8629 11.8629 k = 0.0000 0.5000 0.2261 ( 4264 PWs) bands (ev): -3.6726 -3.6726 -3.6726 -3.6726 -0.1311 -0.1311 -0.1311 -0.1311 3.8561 3.8561 3.8561 3.8561 5.6830 5.6830 5.6830 5.6830 5.7338 5.7338 5.7338 5.7338 8.0678 8.0678 8.0678 8.0678 9.7722 9.7722 9.7722 9.7722 10.9284 10.9284 10.9284 10.9284 11.8580 11.8580 11.8580 11.8580 k = 0.5000 0.5000-0.0000 ( 4244 PWs) bands (ev): -3.5769 -3.5769 -3.5769 -3.5769 1.7626 1.7626 1.7626 1.7626 3.6820 3.6820 3.6820 3.6820 4.0682 4.0682 4.0682 4.0682 5.5681 5.5681 5.5681 5.5681 6.0996 6.0996 6.0996 6.0996 7.7150 7.7150 7.7150 7.7150 12.5747 12.5747 12.5747 12.5747 12.8113 12.8113 12.8113 12.8113 k = 0.5000 0.5000 0.0113 ( 4248 PWs) bands (ev): -3.5769 -3.5769 -3.5769 -3.5769 1.7626 1.7626 1.7626 1.7626 3.6820 3.6820 3.6820 3.6820 4.0650 4.0650 4.0650 4.0650 5.5731 5.5731 5.5731 5.5731 6.0999 6.0999 6.0999 6.0999 7.7145 7.7145 7.7145 7.7145 12.5745 12.5745 12.5745 12.5745 12.8048 12.8048 12.8048 12.8049 k = 0.5000 0.5000 0.0226 ( 4248 PWs) bands (ev): -3.5768 -3.5768 -3.5768 -3.5768 1.7626 1.7626 1.7626 1.7626 3.6819 3.6819 3.6819 3.6819 4.0559 4.0559 4.0559 4.0559 5.5880 5.5880 5.5880 5.5880 6.1007 6.1007 6.1007 6.1007 7.7128 7.7128 7.7128 7.7128 12.5738 12.5738 12.5738 12.5738 12.7829 12.7829 12.7829 12.7829 k = 0.5000 0.5000 0.0339 ( 4256 PWs) bands (ev): -3.5766 -3.5766 -3.5766 -3.5766 1.7626 1.7626 1.7626 1.7626 3.6819 3.6819 3.6819 3.6819 4.0413 4.0413 4.0413 4.0413 5.6121 5.6121 5.6121 5.6121 6.1021 6.1021 6.1021 6.1021 7.7101 7.7101 7.7101 7.7101 12.5719 12.5719 12.5719 12.5719 12.7450 12.7450 12.7450 12.7450 k = 0.5000 0.5000 0.0452 ( 4252 PWs) bands (ev): -3.5764 -3.5764 -3.5764 -3.5764 1.7627 1.7627 1.7627 1.7627 3.6818 3.6818 3.6818 3.6818 4.0219 4.0219 4.0219 4.0219 5.6445 5.6445 5.6445 5.6445 6.1039 6.1039 6.1039 6.1039 7.7064 7.7064 7.7064 7.7064 12.5668 12.5668 12.5668 12.5668 12.6951 12.6951 12.6951 12.6951 k = 0.5000 0.5000 0.0565 ( 4236 PWs) bands (ev): -3.5761 -3.5761 -3.5761 -3.5761 1.7628 1.7628 1.7628 1.7628 3.6817 3.6817 3.6817 3.6817 3.9988 3.9988 3.9988 3.9988 5.6839 5.6839 5.6839 5.6839 6.1063 6.1063 6.1063 6.1063 7.7018 7.7018 7.7018 7.7018 12.5504 12.5504 12.5504 12.5504 12.6439 12.6439 12.6439 12.6439 k = 0.5000 0.5000 0.0678 ( 4236 PWs) bands (ev): -3.5758 -3.5758 -3.5758 -3.5758 1.7628 1.7628 1.7628 1.7628 3.6815 3.6815 3.6815 3.6815 3.9728 3.9728 3.9728 3.9728 5.7292 5.7292 5.7292 5.7292 6.1092 6.1092 6.1092 6.1092 7.6964 7.6964 7.6964 7.6964 12.5035 12.5035 12.5035 12.5035 12.6130 12.6130 12.6130 12.6130 k = 0.5000 0.5000 0.0791 ( 4216 PWs) bands (ev): -3.5754 -3.5754 -3.5754 -3.5754 1.7629 1.7629 1.7629 1.7629 3.6814 3.6814 3.6814 3.6814 3.9450 3.9450 3.9450 3.9450 5.7788 5.7788 5.7788 5.7788 6.1126 6.1126 6.1126 6.1126 7.6904 7.6904 7.6904 7.6904 12.4282 12.4282 12.4282 12.4282 12.6029 12.6029 12.6029 12.6029 k = 0.5000 0.5000 0.0904 ( 4232 PWs) bands (ev): -3.5750 -3.5750 -3.5750 -3.5750 1.7630 1.7630 1.7630 1.7630 3.6812 3.6812 3.6812 3.6812 3.9163 3.9163 3.9163 3.9163 5.8314 5.8314 5.8314 5.8314 6.1165 6.1165 6.1165 6.1165 7.6838 7.6838 7.6838 7.6838 12.3408 12.3408 12.3408 12.3408 12.6000 12.6000 12.6000 12.6000 k = 0.5000 0.5000 0.1017 ( 4240 PWs) bands (ev): -3.5746 -3.5746 -3.5746 -3.5746 1.7631 1.7631 1.7631 1.7631 3.6810 3.6810 3.6810 3.6810 3.8875 3.8875 3.8875 3.8875 5.8855 5.8855 5.8855 5.8855 6.1210 6.1210 6.1210 6.1210 7.6769 7.6769 7.6769 7.6769 12.2484 12.2484 12.2484 12.2484 12.5995 12.5995 12.5995 12.5995 k = 0.5000 0.5000 0.1130 ( 4240 PWs) bands (ev): -3.5741 -3.5741 -3.5741 -3.5741 1.7632 1.7632 1.7632 1.7632 3.6807 3.6807 3.6807 3.6807 3.8593 3.8593 3.8593 3.8593 5.9394 5.9394 5.9394 5.9394 6.1264 6.1264 6.1264 6.1264 7.6698 7.6698 7.6698 7.6698 12.1548 12.1548 12.1548 12.1548 12.6000 12.6000 12.6000 12.6000 k = 0.5000 0.5000 0.1243 ( 4240 PWs) bands (ev): -3.5737 -3.5737 -3.5737 -3.5737 1.7633 1.7633 1.7633 1.7633 3.6805 3.6805 3.6805 3.6805 3.8323 3.8323 3.8323 3.8323 5.9912 5.9912 5.9912 5.9912 6.1334 6.1334 6.1334 6.1334 7.6627 7.6627 7.6627 7.6627 12.0627 12.0627 12.0627 12.0627 12.6009 12.6009 12.6009 12.6009 k = 0.5000 0.5000 0.1357 ( 4240 PWs) bands (ev): -3.5733 -3.5733 -3.5733 -3.5733 1.7634 1.7634 1.7634 1.7634 3.6801 3.6801 3.6801 3.6801 3.8070 3.8070 3.8070 3.8070 6.0380 6.0380 6.0380 6.0380 6.1435 6.1435 6.1435 6.1435 7.6557 7.6557 7.6557 7.6557 11.9743 11.9743 11.9743 11.9743 12.6021 12.6021 12.6021 12.6021 k = 0.5000 0.5000 0.1470 ( 4248 PWs) bands (ev): -3.5728 -3.5728 -3.5728 -3.5728 1.7635 1.7635 1.7635 1.7635 3.6798 3.6798 3.6798 3.6798 3.7840 3.7840 3.7840 3.7840 6.0752 6.0752 6.0752 6.0752 6.1602 6.1602 6.1602 6.1602 7.6491 7.6491 7.6491 7.6491 11.8915 11.8915 11.8915 11.8915 12.6033 12.6033 12.6033 12.6033 k = 0.5000 0.5000 0.1583 ( 4248 PWs) bands (ev): -3.5725 -3.5725 -3.5725 -3.5725 1.7636 1.7636 1.7636 1.7636 3.6793 3.6793 3.6793 3.6793 3.7635 3.7635 3.7635 3.7635 6.0987 6.0987 6.0987 6.0987 6.1862 6.1862 6.1862 6.1862 7.6429 7.6429 7.6429 7.6429 11.8160 11.8160 11.8160 11.8160 12.6045 12.6045 12.6045 12.6045 k = 0.5000 0.5000 0.1696 ( 4252 PWs) bands (ev): -3.5721 -3.5721 -3.5721 -3.5721 1.7637 1.7637 1.7637 1.7637 3.6787 3.6787 3.6787 3.6787 3.7458 3.7458 3.7458 3.7458 6.1114 6.1114 6.1114 6.1114 6.2177 6.2177 6.2177 6.2177 7.6375 7.6375 7.6375 7.6375 11.7494 11.7494 11.7494 11.7494 12.6056 12.6056 12.6056 12.6056 k = 0.5000 0.5000 0.1809 ( 4256 PWs) bands (ev): -3.5718 -3.5718 -3.5718 -3.5718 1.7638 1.7638 1.7638 1.7638 3.6780 3.6780 3.6780 3.6780 3.7314 3.7314 3.7314 3.7314 6.1186 6.1186 6.1186 6.1186 6.2482 6.2482 6.2482 6.2482 7.6328 7.6328 7.6328 7.6328 11.6930 11.6930 11.6930 11.6930 12.6066 12.6066 12.6066 12.6066 k = 0.5000 0.5000 0.1922 ( 4264 PWs) bands (ev): -3.5716 -3.5716 -3.5716 -3.5716 1.7638 1.7638 1.7638 1.7638 3.6771 3.6771 3.6771 3.6771 3.7203 3.7203 3.7203 3.7203 6.1230 6.1230 6.1230 6.1230 6.2742 6.2742 6.2742 6.2742 7.6290 7.6290 7.6290 7.6290 11.6479 11.6479 11.6479 11.6479 12.6074 12.6074 12.6074 12.6074 k = 0.5000 0.5000 0.2035 ( 4264 PWs) bands (ev): -3.5715 -3.5715 -3.5715 -3.5715 1.7639 1.7639 1.7639 1.7639 3.6761 3.6761 3.6761 3.6761 3.7126 3.7126 3.7126 3.7126 6.1258 6.1258 6.1258 6.1258 6.2937 6.2937 6.2937 6.2937 7.6263 7.6263 7.6263 7.6263 11.6149 11.6149 11.6149 11.6149 12.6079 12.6079 12.6079 12.6079 k = 0.5000 0.5000 0.2148 ( 4264 PWs) bands (ev): -3.5713 -3.5713 -3.5713 -3.5713 1.7639 1.7639 1.7639 1.7639 3.6753 3.6753 3.6753 3.6753 3.7081 3.7081 3.7081 3.7081 6.1273 6.1273 6.1273 6.1273 6.3058 6.3058 6.3058 6.3058 7.6246 7.6246 7.6246 7.6246 11.5949 11.5949 11.5949 11.5949 12.6083 12.6083 12.6083 12.6083 k = 0.5000 0.5000 0.2261 ( 4248 PWs) bands (ev): -3.5713 -3.5713 -3.5713 -3.5713 1.7639 1.7639 1.7639 1.7639 3.6750 3.6750 3.6750 3.6750 3.7067 3.7067 3.7067 3.7067 6.1278 6.1278 6.1278 6.1278 6.3098 6.3098 6.3098 6.3098 7.6240 7.6240 7.6240 7.6240 11.5882 11.5882 11.5882 11.5882 12.6084 12.6084 12.6084 12.6084 Writing output data file ZrGeS.save init_run : 0.36s CPU 0.47s WALL ( 1 calls) electrons : 166.64s CPU 169.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 166.63s CPU 169.69s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 369 calls) cegterg : 154.26s CPU 156.82s WALL ( 992 calls) Called by sum_band: Called by *egterg: h_psi : 67.32s CPU 68.73s WALL ( 17260 calls) s_psi : 9.77s CPU 9.82s WALL ( 17260 calls) g_psi : 0.32s CPU 0.31s WALL ( 15899 calls) cdiaghg : 68.40s CPU 69.43s WALL ( 16268 calls) cegterg:over : 5.77s CPU 5.81s WALL ( 15899 calls) cegterg:upda : 5.49s CPU 5.53s WALL ( 15899 calls) cegterg:last : 2.71s CPU 2.74s WALL ( 2230 calls) cdiaghg:chol : 3.69s CPU 3.74s WALL ( 16268 calls) cdiaghg:inve : 1.97s CPU 1.87s WALL ( 16268 calls) cdiaghg:para : 3.91s CPU 4.04s WALL ( 32536 calls) Called by h_psi: h_psi:vloc : 54.08s CPU 55.18s WALL ( 17260 calls) h_psi:vnl : 13.00s CPU 13.30s WALL ( 17260 calls) add_vuspsi : 5.98s CPU 6.31s WALL ( 17260 calls) General routines calbec : 6.94s CPU 6.95s WALL ( 17260 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 50.78s CPU 51.89s WALL ( 1009012 calls) davcio : 0.14s CPU 0.18s WALL ( 738 calls) Parallel routines fft_scatter : 26.14s CPU 26.98s WALL ( 1009027 calls) PWSCF : 2m59.66s CPU 3m11.84s WALL This run was terminated on: 18:56: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=