Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:56 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: ./ZrS.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 19 19 6 709 709 117 Max 20 20 8 716 716 120 Sum 717 717 221 25665 25665 4273 bravais-lattice index = 14 lattice parameter (alat) = 6.7085 a.u. unit-cell volume = 536.6394 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 6.708527 celldm(2)= 1.000000 celldm(3)= 1.777465 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.777465 ) 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 0.562599 ) PseudoPot. # 1 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. # 2 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 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= 390 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 2) = ( 0.0000000 0.0111111 -0.0000000), wk = 0.0025641 k( 3) = ( 0.0000000 0.0222222 -0.0000000), wk = 0.0025641 k( 4) = ( 0.0000000 0.0333333 -0.0000000), wk = 0.0025641 k( 5) = ( 0.0000000 0.0444444 -0.0000000), wk = 0.0025641 k( 6) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0025641 k( 7) = ( 0.0000000 0.0666667 -0.0000000), wk = 0.0025641 k( 8) = ( 0.0000000 0.0777778 -0.0000000), wk = 0.0025641 k( 9) = ( 0.0000000 0.0888889 -0.0000000), wk = 0.0025641 k( 10) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0025641 k( 11) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0025641 k( 12) = ( 0.0000000 0.1222222 -0.0000000), wk = 0.0025641 k( 13) = ( 0.0000000 0.1333333 -0.0000000), wk = 0.0025641 k( 14) = ( 0.0000000 0.1444444 -0.0000000), wk = 0.0025641 k( 15) = ( 0.0000000 0.1555556 -0.0000000), wk = 0.0025641 k( 16) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0025641 k( 17) = ( 0.0000000 0.1777778 -0.0000000), wk = 0.0025641 k( 18) = ( 0.0000000 0.1888889 -0.0000000), wk = 0.0025641 k( 19) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0025641 k( 20) = ( 0.0000000 0.2111111 -0.0000000), wk = 0.0025641 k( 21) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0025641 k( 22) = ( 0.0000000 0.2333333 -0.0000000), wk = 0.0025641 k( 23) = ( 0.0000000 0.2444444 -0.0000000), wk = 0.0025641 k( 24) = ( 0.0000000 0.2555556 -0.0000000), wk = 0.0025641 k( 25) = ( 0.0000000 0.2666667 -0.0000000), wk = 0.0025641 k( 26) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0025641 k( 27) = ( 0.0000000 0.2888889 -0.0000000), wk = 0.0025641 k( 28) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0025641 k( 29) = ( 0.0000000 0.3111111 -0.0000000), wk = 0.0025641 k( 30) = ( 0.0000000 0.3222222 -0.0000000), wk = 0.0025641 k( 31) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0025641 k( 32) = ( 0.0000000 0.3444444 -0.0000000), wk = 0.0025641 k( 33) = ( 0.0000000 0.3555556 -0.0000000), wk = 0.0025641 k( 34) = ( 0.0000000 0.3666667 -0.0000000), wk = 0.0025641 k( 35) = ( 0.0000000 0.3777778 -0.0000000), wk = 0.0025641 k( 36) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0025641 k( 37) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0025641 k( 38) = ( 0.0000000 0.4111111 -0.0000000), wk = 0.0025641 k( 39) = ( 0.0000000 0.4222222 -0.0000000), wk = 0.0025641 k( 40) = ( 0.0000000 0.4333333 -0.0000000), wk = 0.0025641 k( 41) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0025641 k( 42) = ( 0.0000000 0.4555556 -0.0000000), wk = 0.0025641 k( 43) = ( 0.0000000 0.4666667 -0.0000000), wk = 0.0025641 k( 44) = ( 0.0000000 0.4777778 -0.0000000), wk = 0.0025641 k( 45) = ( 0.0000000 0.4888889 -0.0000000), wk = 0.0025641 k( 46) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025641 k( 47) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025641 k( 48) = ( 0.0111111 0.5000000 -0.0000000), wk = 0.0025641 k( 49) = ( 0.0222222 0.5000000 -0.0000000), wk = 0.0025641 k( 50) = ( 0.0333333 0.5000000 -0.0000000), wk = 0.0025641 k( 51) = ( 0.0444444 0.5000000 -0.0000000), wk = 0.0025641 k( 52) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0025641 k( 53) = ( 0.0666667 0.5000000 -0.0000000), wk = 0.0025641 k( 54) = ( 0.0777778 0.5000000 -0.0000000), wk = 0.0025641 k( 55) = ( 0.0888889 0.5000000 -0.0000000), wk = 0.0025641 k( 56) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0025641 k( 57) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0025641 k( 58) = ( 0.1222222 0.5000000 -0.0000000), wk = 0.0025641 k( 59) = ( 0.1333333 0.5000000 -0.0000000), wk = 0.0025641 k( 60) = ( 0.1444444 0.5000000 -0.0000000), wk = 0.0025641 k( 61) = ( 0.1555556 0.5000000 -0.0000000), wk = 0.0025641 k( 62) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0025641 k( 63) = ( 0.1777778 0.5000000 -0.0000000), wk = 0.0025641 k( 64) = ( 0.1888889 0.5000000 -0.0000000), wk = 0.0025641 k( 65) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0025641 k( 66) = ( 0.2111111 0.5000000 -0.0000000), wk = 0.0025641 k( 67) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0025641 k( 68) = ( 0.2333333 0.5000000 -0.0000000), wk = 0.0025641 k( 69) = ( 0.2444444 0.5000000 -0.0000000), wk = 0.0025641 k( 70) = ( 0.2555556 0.5000000 -0.0000000), wk = 0.0025641 k( 71) = ( 0.2666667 0.5000000 -0.0000000), wk = 0.0025641 k( 72) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0025641 k( 73) = ( 0.2888889 0.5000000 -0.0000000), wk = 0.0025641 k( 74) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0025641 k( 75) = ( 0.3111111 0.5000000 -0.0000000), wk = 0.0025641 k( 76) = ( 0.3222222 0.5000000 -0.0000000), wk = 0.0025641 k( 77) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0025641 k( 78) = ( 0.3444444 0.5000000 -0.0000000), wk = 0.0025641 k( 79) = ( 0.3555556 0.5000000 -0.0000000), wk = 0.0025641 k( 80) = ( 0.3666667 0.5000000 -0.0000000), wk = 0.0025641 k( 81) = ( 0.3777778 0.5000000 -0.0000000), wk = 0.0025641 k( 82) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0025641 k( 83) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0025641 k( 84) = ( 0.4111111 0.5000000 -0.0000000), wk = 0.0025641 k( 85) = ( 0.4222222 0.5000000 -0.0000000), wk = 0.0025641 k( 86) = ( 0.4333333 0.5000000 -0.0000000), wk = 0.0025641 k( 87) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0025641 k( 88) = ( 0.4555556 0.5000000 -0.0000000), wk = 0.0025641 k( 89) = ( 0.4666667 0.5000000 -0.0000000), wk = 0.0025641 k( 90) = ( 0.4777778 0.5000000 -0.0000000), wk = 0.0025641 k( 91) = ( 0.4888889 0.5000000 -0.0000000), wk = 0.0025641 k( 92) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025641 k( 93) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025641 k( 94) = ( 0.4920635 0.4920635 -0.0000000), wk = 0.0025641 k( 95) = ( 0.4841270 0.4841270 -0.0000000), wk = 0.0025641 k( 96) = ( 0.4761905 0.4761905 -0.0000000), wk = 0.0025641 k( 97) = ( 0.4682540 0.4682540 -0.0000000), wk = 0.0025641 k( 98) = ( 0.4603175 0.4603175 -0.0000000), wk = 0.0025641 k( 99) = ( 0.4523810 0.4523809 -0.0000000), wk = 0.0025641 k( 100) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0025641 k( 101) = ( 0.4365079 0.4365079 -0.0000000), wk = 0.0025641 k( 102) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0025641 k( 103) = ( 0.4206349 0.4206349 -0.0000000), wk = 0.0025641 k( 104) = ( 0.4126984 0.4126984 -0.0000000), wk = 0.0025641 k( 105) = ( 0.4047619 0.4047619 -0.0000000), wk = 0.0025641 k( 106) = ( 0.3968254 0.3968254 -0.0000000), wk = 0.0025641 k( 107) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0025641 k( 108) = ( 0.3809524 0.3809524 -0.0000000), wk = 0.0025641 k( 109) = ( 0.3730159 0.3730159 -0.0000000), wk = 0.0025641 k( 110) = ( 0.3650794 0.3650794 -0.0000000), wk = 0.0025641 k( 111) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0025641 k( 112) = ( 0.3492063 0.3492063 -0.0000000), wk = 0.0025641 k( 113) = ( 0.3412698 0.3412698 -0.0000000), wk = 0.0025641 k( 114) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0025641 k( 115) = ( 0.3253968 0.3253968 -0.0000000), wk = 0.0025641 k( 116) = ( 0.3174603 0.3174603 -0.0000000), wk = 0.0025641 k( 117) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0025641 k( 118) = ( 0.3015873 0.3015873 -0.0000000), wk = 0.0025641 k( 119) = ( 0.2936508 0.2936508 -0.0000000), wk = 0.0025641 k( 120) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0025641 k( 121) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0025641 k( 122) = ( 0.2698413 0.2698413 -0.0000000), wk = 0.0025641 k( 123) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0025641 k( 124) = ( 0.2539683 0.2539683 -0.0000000), wk = 0.0025641 k( 125) = ( 0.2460317 0.2460317 -0.0000000), wk = 0.0025641 k( 126) = ( 0.2380952 0.2380952 -0.0000000), wk = 0.0025641 k( 127) = ( 0.2301587 0.2301587 -0.0000000), wk = 0.0025641 k( 128) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0025641 k( 129) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0025641 k( 130) = ( 0.2063492 0.2063492 -0.0000000), wk = 0.0025641 k( 131) = ( 0.1984127 0.1984127 -0.0000000), wk = 0.0025641 k( 132) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0025641 k( 133) = ( 0.1825397 0.1825397 -0.0000000), wk = 0.0025641 k( 134) = ( 0.1746032 0.1746032 -0.0000000), wk = 0.0025641 k( 135) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0025641 k( 136) = ( 0.1587302 0.1587302 -0.0000000), wk = 0.0025641 k( 137) = ( 0.1507937 0.1507936 -0.0000000), wk = 0.0025641 k( 138) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0025641 k( 139) = ( 0.1349206 0.1349206 -0.0000000), wk = 0.0025641 k( 140) = ( 0.1269841 0.1269841 -0.0000000), wk = 0.0025641 k( 141) = ( 0.1190476 0.1190476 -0.0000000), wk = 0.0025641 k( 142) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0025641 k( 143) = ( 0.1031746 0.1031746 -0.0000000), wk = 0.0025641 k( 144) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0025641 k( 145) = ( 0.0873016 0.0873016 -0.0000000), wk = 0.0025641 k( 146) = ( 0.0793651 0.0793651 -0.0000000), wk = 0.0025641 k( 147) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0025641 k( 148) = ( 0.0634921 0.0634921 -0.0000000), wk = 0.0025641 k( 149) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0025641 k( 150) = ( 0.0476191 0.0476190 -0.0000000), wk = 0.0025641 k( 151) = ( 0.0396825 0.0396825 -0.0000000), wk = 0.0025641 k( 152) = ( 0.0317460 0.0317460 -0.0000000), wk = 0.0025641 k( 153) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0025641 k( 154) = ( 0.0158730 0.0158730 -0.0000000), wk = 0.0025641 k( 155) = ( 0.0079365 0.0079365 -0.0000000), wk = 0.0025641 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 158) = ( 0.0000000 0.0000000 0.0112520), wk = 0.0025641 k( 159) = ( 0.0000000 0.0000000 0.0225040), wk = 0.0025641 k( 160) = ( 0.0000000 0.0000000 0.0337559), wk = 0.0025641 k( 161) = ( 0.0000000 0.0000000 0.0450079), wk = 0.0025641 k( 162) = ( 0.0000000 0.0000000 0.0562599), wk = 0.0025641 k( 163) = ( 0.0000000 0.0000000 0.0675119), wk = 0.0025641 k( 164) = ( 0.0000000 0.0000000 0.0787639), wk = 0.0025641 k( 165) = ( 0.0000000 0.0000000 0.0900158), wk = 0.0025641 k( 166) = ( 0.0000000 0.0000000 0.1012678), wk = 0.0025641 k( 167) = ( 0.0000000 0.0000000 0.1125198), wk = 0.0025641 k( 168) = ( 0.0000000 0.0000000 0.1237718), wk = 0.0025641 k( 169) = ( 0.0000000 0.0000000 0.1350238), wk = 0.0025641 k( 170) = ( 0.0000000 0.0000000 0.1462758), wk = 0.0025641 k( 171) = ( 0.0000000 0.0000000 0.1575277), wk = 0.0025641 k( 172) = ( 0.0000000 0.0000000 0.1687797), wk = 0.0025641 k( 173) = ( 0.0000000 0.0000000 0.1800317), wk = 0.0025641 k( 174) = ( 0.0000000 0.0000000 0.1912837), wk = 0.0025641 k( 175) = ( 0.0000000 0.0000000 0.2025357), wk = 0.0025641 k( 176) = ( 0.0000000 0.0000000 0.2137876), wk = 0.0025641 k( 177) = ( 0.0000000 0.0000000 0.2250396), wk = 0.0025641 k( 178) = ( 0.0000000 0.0000000 0.2362916), wk = 0.0025641 k( 179) = ( 0.0000000 0.0000000 0.2475436), wk = 0.0025641 k( 180) = ( 0.0000000 0.0000000 0.2587956), wk = 0.0025641 k( 181) = ( 0.0000000 0.0000000 0.2700475), wk = 0.0025641 k( 182) = ( 0.0000000 0.0000000 0.2812995), wk = 0.0025641 k( 183) = ( 0.0000000 0.0000000 0.2812995), wk = 0.0025641 k( 184) = ( 0.0000000 0.0111111 0.2812995), wk = 0.0025641 k( 185) = ( 0.0000000 0.0222222 0.2812995), wk = 0.0025641 k( 186) = ( 0.0000000 0.0333333 0.2812995), wk = 0.0025641 k( 187) = ( 0.0000000 0.0444444 0.2812995), wk = 0.0025641 k( 188) = ( 0.0000000 0.0555556 0.2812995), wk = 0.0025641 k( 189) = ( 0.0000000 0.0666667 0.2812995), wk = 0.0025641 k( 190) = ( 0.0000000 0.0777778 0.2812995), wk = 0.0025641 k( 191) = ( 0.0000000 0.0888889 0.2812995), wk = 0.0025641 k( 192) = ( 0.0000000 0.1000000 0.2812995), wk = 0.0025641 k( 193) = ( 0.0000000 0.1111111 0.2812995), wk = 0.0025641 k( 194) = ( 0.0000000 0.1222222 0.2812995), wk = 0.0025641 k( 195) = ( 0.0000000 0.1333333 0.2812995), wk = 0.0025641 k( 196) = ( 0.0000000 0.1444444 0.2812995), wk = 0.0025641 k( 197) = ( 0.0000000 0.1555556 0.2812995), wk = 0.0025641 k( 198) = ( 0.0000000 0.1666667 0.2812995), wk = 0.0025641 k( 199) = ( 0.0000000 0.1777778 0.2812995), wk = 0.0025641 k( 200) = ( 0.0000000 0.1888889 0.2812995), wk = 0.0025641 k( 201) = ( 0.0000000 0.2000000 0.2812995), wk = 0.0025641 k( 202) = ( 0.0000000 0.2111111 0.2812995), wk = 0.0025641 k( 203) = ( 0.0000000 0.2222222 0.2812995), wk = 0.0025641 k( 204) = ( 0.0000000 0.2333333 0.2812995), wk = 0.0025641 k( 205) = ( 0.0000000 0.2444444 0.2812995), wk = 0.0025641 k( 206) = ( 0.0000000 0.2555556 0.2812995), wk = 0.0025641 k( 207) = ( 0.0000000 0.2666667 0.2812995), wk = 0.0025641 k( 208) = ( 0.0000000 0.2777778 0.2812995), wk = 0.0025641 k( 209) = ( 0.0000000 0.2888889 0.2812995), wk = 0.0025641 k( 210) = ( 0.0000000 0.3000000 0.2812995), wk = 0.0025641 k( 211) = ( 0.0000000 0.3111111 0.2812995), wk = 0.0025641 k( 212) = ( 0.0000000 0.3222222 0.2812995), wk = 0.0025641 k( 213) = ( 0.0000000 0.3333333 0.2812995), wk = 0.0025641 k( 214) = ( 0.0000000 0.3444444 0.2812995), wk = 0.0025641 k( 215) = ( 0.0000000 0.3555556 0.2812995), wk = 0.0025641 k( 216) = ( 0.0000000 0.3666667 0.2812995), wk = 0.0025641 k( 217) = ( 0.0000000 0.3777778 0.2812995), wk = 0.0025641 k( 218) = ( 0.0000000 0.3888889 0.2812995), wk = 0.0025641 k( 219) = ( 0.0000000 0.4000000 0.2812995), wk = 0.0025641 k( 220) = ( 0.0000000 0.4111111 0.2812995), wk = 0.0025641 k( 221) = ( 0.0000000 0.4222222 0.2812995), wk = 0.0025641 k( 222) = ( 0.0000000 0.4333333 0.2812995), wk = 0.0025641 k( 223) = ( 0.0000000 0.4444444 0.2812995), wk = 0.0025641 k( 224) = ( 0.0000000 0.4555556 0.2812995), wk = 0.0025641 k( 225) = ( 0.0000000 0.4666667 0.2812995), wk = 0.0025641 k( 226) = ( 0.0000000 0.4777778 0.2812995), wk = 0.0025641 k( 227) = ( 0.0000000 0.4888889 0.2812995), wk = 0.0025641 k( 228) = ( 0.0000000 0.5000000 0.2812995), wk = 0.0025641 k( 229) = ( 0.0000000 0.5000000 0.2812995), wk = 0.0025641 k( 230) = ( 0.0111111 0.5000000 0.2812995), wk = 0.0025641 k( 231) = ( 0.0222222 0.5000000 0.2812995), wk = 0.0025641 k( 232) = ( 0.0333333 0.5000000 0.2812995), wk = 0.0025641 k( 233) = ( 0.0444444 0.5000000 0.2812995), wk = 0.0025641 k( 234) = ( 0.0555556 0.5000000 0.2812995), wk = 0.0025641 k( 235) = ( 0.0666667 0.5000000 0.2812995), wk = 0.0025641 k( 236) = ( 0.0777778 0.5000000 0.2812995), wk = 0.0025641 k( 237) = ( 0.0888889 0.5000000 0.2812995), wk = 0.0025641 k( 238) = ( 0.1000000 0.5000000 0.2812995), wk = 0.0025641 k( 239) = ( 0.1111111 0.5000000 0.2812995), wk = 0.0025641 k( 240) = ( 0.1222222 0.5000000 0.2812995), wk = 0.0025641 k( 241) = ( 0.1333333 0.5000000 0.2812995), wk = 0.0025641 k( 242) = ( 0.1444444 0.5000000 0.2812995), wk = 0.0025641 k( 243) = ( 0.1555556 0.5000000 0.2812995), wk = 0.0025641 k( 244) = ( 0.1666667 0.5000000 0.2812995), wk = 0.0025641 k( 245) = ( 0.1777778 0.5000000 0.2812995), wk = 0.0025641 k( 246) = ( 0.1888889 0.5000000 0.2812995), wk = 0.0025641 k( 247) = ( 0.2000000 0.5000000 0.2812995), wk = 0.0025641 k( 248) = ( 0.2111111 0.5000000 0.2812995), wk = 0.0025641 k( 249) = ( 0.2222222 0.5000000 0.2812995), wk = 0.0025641 k( 250) = ( 0.2333333 0.5000000 0.2812995), wk = 0.0025641 k( 251) = ( 0.2444444 0.5000000 0.2812995), wk = 0.0025641 k( 252) = ( 0.2555556 0.5000000 0.2812995), wk = 0.0025641 k( 253) = ( 0.2666667 0.5000000 0.2812995), wk = 0.0025641 k( 254) = ( 0.2777778 0.5000000 0.2812995), wk = 0.0025641 k( 255) = ( 0.2888889 0.5000000 0.2812995), wk = 0.0025641 k( 256) = ( 0.3000000 0.5000000 0.2812995), wk = 0.0025641 k( 257) = ( 0.3111111 0.5000000 0.2812995), wk = 0.0025641 k( 258) = ( 0.3222222 0.5000000 0.2812995), wk = 0.0025641 k( 259) = ( 0.3333333 0.5000000 0.2812995), wk = 0.0025641 k( 260) = ( 0.3444444 0.5000000 0.2812995), wk = 0.0025641 k( 261) = ( 0.3555556 0.5000000 0.2812995), wk = 0.0025641 k( 262) = ( 0.3666667 0.5000000 0.2812995), wk = 0.0025641 k( 263) = ( 0.3777778 0.5000000 0.2812995), wk = 0.0025641 k( 264) = ( 0.3888889 0.5000000 0.2812995), wk = 0.0025641 k( 265) = ( 0.4000000 0.5000000 0.2812995), wk = 0.0025641 k( 266) = ( 0.4111111 0.5000000 0.2812995), wk = 0.0025641 k( 267) = ( 0.4222222 0.5000000 0.2812995), wk = 0.0025641 k( 268) = ( 0.4333333 0.5000000 0.2812995), wk = 0.0025641 k( 269) = ( 0.4444444 0.5000000 0.2812995), wk = 0.0025641 k( 270) = ( 0.4555556 0.5000000 0.2812995), wk = 0.0025641 k( 271) = ( 0.4666667 0.5000000 0.2812995), wk = 0.0025641 k( 272) = ( 0.4777778 0.5000000 0.2812995), wk = 0.0025641 k( 273) = ( 0.4888889 0.5000000 0.2812995), wk = 0.0025641 k( 274) = ( 0.5000000 0.5000000 0.2812995), wk = 0.0025641 k( 275) = ( 0.5000000 0.5000000 0.2812995), wk = 0.0025641 k( 276) = ( 0.4920635 0.4920635 0.2812995), wk = 0.0025641 k( 277) = ( 0.4841270 0.4841270 0.2812995), wk = 0.0025641 k( 278) = ( 0.4761905 0.4761905 0.2812995), wk = 0.0025641 k( 279) = ( 0.4682540 0.4682540 0.2812995), wk = 0.0025641 k( 280) = ( 0.4603175 0.4603175 0.2812995), wk = 0.0025641 k( 281) = ( 0.4523810 0.4523809 0.2812995), wk = 0.0025641 k( 282) = ( 0.4444444 0.4444444 0.2812995), wk = 0.0025641 k( 283) = ( 0.4365079 0.4365079 0.2812995), wk = 0.0025641 k( 284) = ( 0.4285714 0.4285714 0.2812995), wk = 0.0025641 k( 285) = ( 0.4206349 0.4206349 0.2812995), wk = 0.0025641 k( 286) = ( 0.4126984 0.4126984 0.2812995), wk = 0.0025641 k( 287) = ( 0.4047619 0.4047619 0.2812995), wk = 0.0025641 k( 288) = ( 0.3968254 0.3968254 0.2812995), wk = 0.0025641 k( 289) = ( 0.3888889 0.3888889 0.2812995), wk = 0.0025641 k( 290) = ( 0.3809524 0.3809524 0.2812995), wk = 0.0025641 k( 291) = ( 0.3730159 0.3730159 0.2812995), wk = 0.0025641 k( 292) = ( 0.3650794 0.3650794 0.2812995), wk = 0.0025641 k( 293) = ( 0.3571429 0.3571429 0.2812995), wk = 0.0025641 k( 294) = ( 0.3492063 0.3492063 0.2812995), wk = 0.0025641 k( 295) = ( 0.3412698 0.3412698 0.2812995), wk = 0.0025641 k( 296) = ( 0.3333333 0.3333333 0.2812995), wk = 0.0025641 k( 297) = ( 0.3253968 0.3253968 0.2812995), wk = 0.0025641 k( 298) = ( 0.3174603 0.3174603 0.2812995), wk = 0.0025641 k( 299) = ( 0.3095238 0.3095238 0.2812995), wk = 0.0025641 k( 300) = ( 0.3015873 0.3015873 0.2812995), wk = 0.0025641 k( 301) = ( 0.2936508 0.2936508 0.2812995), wk = 0.0025641 k( 302) = ( 0.2857143 0.2857143 0.2812995), wk = 0.0025641 k( 303) = ( 0.2777778 0.2777778 0.2812995), wk = 0.0025641 k( 304) = ( 0.2698413 0.2698413 0.2812995), wk = 0.0025641 k( 305) = ( 0.2619048 0.2619048 0.2812995), wk = 0.0025641 k( 306) = ( 0.2539683 0.2539683 0.2812995), wk = 0.0025641 k( 307) = ( 0.2460317 0.2460317 0.2812995), wk = 0.0025641 k( 308) = ( 0.2380952 0.2380952 0.2812995), wk = 0.0025641 k( 309) = ( 0.2301587 0.2301587 0.2812995), wk = 0.0025641 k( 310) = ( 0.2222222 0.2222222 0.2812995), wk = 0.0025641 k( 311) = ( 0.2142857 0.2142857 0.2812995), wk = 0.0025641 k( 312) = ( 0.2063492 0.2063492 0.2812995), wk = 0.0025641 k( 313) = ( 0.1984127 0.1984127 0.2812995), wk = 0.0025641 k( 314) = ( 0.1904762 0.1904762 0.2812995), wk = 0.0025641 k( 315) = ( 0.1825397 0.1825397 0.2812995), wk = 0.0025641 k( 316) = ( 0.1746032 0.1746032 0.2812995), wk = 0.0025641 k( 317) = ( 0.1666667 0.1666667 0.2812995), wk = 0.0025641 k( 318) = ( 0.1587302 0.1587302 0.2812995), wk = 0.0025641 k( 319) = ( 0.1507937 0.1507936 0.2812995), wk = 0.0025641 k( 320) = ( 0.1428571 0.1428571 0.2812995), wk = 0.0025641 k( 321) = ( 0.1349206 0.1349206 0.2812995), wk = 0.0025641 k( 322) = ( 0.1269841 0.1269841 0.2812995), wk = 0.0025641 k( 323) = ( 0.1190476 0.1190476 0.2812995), wk = 0.0025641 k( 324) = ( 0.1111111 0.1111111 0.2812995), wk = 0.0025641 k( 325) = ( 0.1031746 0.1031746 0.2812995), wk = 0.0025641 k( 326) = ( 0.0952381 0.0952381 0.2812995), wk = 0.0025641 k( 327) = ( 0.0873016 0.0873016 0.2812995), wk = 0.0025641 k( 328) = ( 0.0793651 0.0793651 0.2812995), wk = 0.0025641 k( 329) = ( 0.0714286 0.0714286 0.2812995), wk = 0.0025641 k( 330) = ( 0.0634921 0.0634921 0.2812995), wk = 0.0025641 k( 331) = ( 0.0555556 0.0555556 0.2812995), wk = 0.0025641 k( 332) = ( 0.0476191 0.0476190 0.2812995), wk = 0.0025641 k( 333) = ( 0.0396825 0.0396825 0.2812995), wk = 0.0025641 k( 334) = ( 0.0317460 0.0317460 0.2812995), wk = 0.0025641 k( 335) = ( 0.0238095 0.0238095 0.2812995), wk = 0.0025641 k( 336) = ( 0.0158730 0.0158730 0.2812995), wk = 0.0025641 k( 337) = ( 0.0079365 0.0079365 0.2812995), wk = 0.0025641 k( 338) = ( 0.0000000 0.0000000 0.2812995), wk = 0.0025641 k( 339) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025641 k( 340) = ( 0.0000000 0.5000000 0.0112520), wk = 0.0025641 k( 341) = ( 0.0000000 0.5000000 0.0225040), wk = 0.0025641 k( 342) = ( 0.0000000 0.5000000 0.0337559), wk = 0.0025641 k( 343) = ( 0.0000000 0.5000000 0.0450079), wk = 0.0025641 k( 344) = ( 0.0000000 0.5000000 0.0562599), wk = 0.0025641 k( 345) = ( 0.0000000 0.5000000 0.0675119), wk = 0.0025641 k( 346) = ( 0.0000000 0.5000000 0.0787639), wk = 0.0025641 k( 347) = ( 0.0000000 0.5000000 0.0900158), wk = 0.0025641 k( 348) = ( 0.0000000 0.5000000 0.1012678), wk = 0.0025641 k( 349) = ( 0.0000000 0.5000000 0.1125198), wk = 0.0025641 k( 350) = ( 0.0000000 0.5000000 0.1237718), wk = 0.0025641 k( 351) = ( 0.0000000 0.5000000 0.1350238), wk = 0.0025641 k( 352) = ( 0.0000000 0.5000000 0.1462758), wk = 0.0025641 k( 353) = ( 0.0000000 0.5000000 0.1575277), wk = 0.0025641 k( 354) = ( 0.0000000 0.5000000 0.1687797), wk = 0.0025641 k( 355) = ( 0.0000000 0.5000000 0.1800317), wk = 0.0025641 k( 356) = ( 0.0000000 0.5000000 0.1912837), wk = 0.0025641 k( 357) = ( 0.0000000 0.5000000 0.2025357), wk = 0.0025641 k( 358) = ( 0.0000000 0.5000000 0.2137876), wk = 0.0025641 k( 359) = ( 0.0000000 0.5000000 0.2250396), wk = 0.0025641 k( 360) = ( 0.0000000 0.5000000 0.2362916), wk = 0.0025641 k( 361) = ( 0.0000000 0.5000000 0.2475436), wk = 0.0025641 k( 362) = ( 0.0000000 0.5000000 0.2587956), wk = 0.0025641 k( 363) = ( 0.0000000 0.5000000 0.2700475), wk = 0.0025641 k( 364) = ( 0.0000000 0.5000000 0.2812995), wk = 0.0025641 k( 365) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025641 k( 366) = ( 0.5000000 0.5000000 0.0112520), wk = 0.0025641 k( 367) = ( 0.5000000 0.5000000 0.0225040), wk = 0.0025641 k( 368) = ( 0.5000000 0.5000000 0.0337559), wk = 0.0025641 k( 369) = ( 0.5000000 0.5000000 0.0450079), wk = 0.0025641 k( 370) = ( 0.5000000 0.5000000 0.0562599), wk = 0.0025641 k( 371) = ( 0.5000000 0.5000000 0.0675119), wk = 0.0025641 k( 372) = ( 0.5000000 0.5000000 0.0787639), wk = 0.0025641 k( 373) = ( 0.5000000 0.5000000 0.0900158), wk = 0.0025641 k( 374) = ( 0.5000000 0.5000000 0.1012678), wk = 0.0025641 k( 375) = ( 0.5000000 0.5000000 0.1125198), wk = 0.0025641 k( 376) = ( 0.5000000 0.5000000 0.1237718), wk = 0.0025641 k( 377) = ( 0.5000000 0.5000000 0.1350238), wk = 0.0025641 k( 378) = ( 0.5000000 0.5000000 0.1462758), wk = 0.0025641 k( 379) = ( 0.5000000 0.5000000 0.1575277), wk = 0.0025641 k( 380) = ( 0.5000000 0.5000000 0.1687797), wk = 0.0025641 k( 381) = ( 0.5000000 0.5000000 0.1800317), wk = 0.0025641 k( 382) = ( 0.5000000 0.5000000 0.1912837), wk = 0.0025641 k( 383) = ( 0.5000000 0.5000000 0.2025357), wk = 0.0025641 k( 384) = ( 0.5000000 0.5000000 0.2137876), wk = 0.0025641 k( 385) = ( 0.5000000 0.5000000 0.2250396), wk = 0.0025641 k( 386) = ( 0.5000000 0.5000000 0.2362916), wk = 0.0025641 k( 387) = ( 0.5000000 0.5000000 0.2475436), wk = 0.0025641 k( 388) = ( 0.5000000 0.5000000 0.2587956), wk = 0.0025641 k( 389) = ( 0.5000000 0.5000000 0.2700475), wk = 0.0025641 k( 390) = ( 0.5000000 0.5000000 0.2812995), wk = 0.0025641 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 2) = ( 0.0000000 0.0111111 -0.0000000), wk = 0.0025641 k( 3) = ( 0.0000000 0.0222222 -0.0000000), wk = 0.0025641 k( 4) = ( 0.0000000 0.0333333 -0.0000000), wk = 0.0025641 k( 5) = ( 0.0000000 0.0444444 -0.0000000), wk = 0.0025641 k( 6) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0025641 k( 7) = ( 0.0000000 0.0666667 0.0000000), wk = 0.0025641 k( 8) = ( 0.0000000 0.0777778 -0.0000000), wk = 0.0025641 k( 9) = ( 0.0000000 0.0888889 -0.0000000), wk = 0.0025641 k( 10) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0025641 k( 11) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0025641 k( 12) = ( 0.0000000 0.1222222 0.0000000), wk = 0.0025641 k( 13) = ( 0.0000000 0.1333333 0.0000000), wk = 0.0025641 k( 14) = ( 0.0000000 0.1444444 -0.0000000), wk = 0.0025641 k( 15) = ( 0.0000000 0.1555556 -0.0000000), wk = 0.0025641 k( 16) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0025641 k( 17) = ( 0.0000000 0.1777778 -0.0000000), wk = 0.0025641 k( 18) = ( 0.0000000 0.1888889 0.0000000), wk = 0.0025641 k( 19) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0025641 k( 20) = ( 0.0000000 0.2111111 0.0000000), wk = 0.0025641 k( 21) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0025641 k( 22) = ( 0.0000000 0.2333333 -0.0000000), wk = 0.0025641 k( 23) = ( 0.0000000 0.2444444 0.0000000), wk = 0.0025641 k( 24) = ( 0.0000000 0.2555556 0.0000000), wk = 0.0025641 k( 25) = ( 0.0000000 0.2666667 0.0000000), wk = 0.0025641 k( 26) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0025641 k( 27) = ( 0.0000000 0.2888889 0.0000000), wk = 0.0025641 k( 28) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0025641 k( 29) = ( 0.0000000 0.3111111 0.0000000), wk = 0.0025641 k( 30) = ( 0.0000000 0.3222222 0.0000000), wk = 0.0025641 k( 31) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0025641 k( 32) = ( 0.0000000 0.3444444 0.0000000), wk = 0.0025641 k( 33) = ( 0.0000000 0.3555556 -0.0000000), wk = 0.0025641 k( 34) = ( 0.0000000 0.3666667 0.0000000), wk = 0.0025641 k( 35) = ( 0.0000000 0.3777778 0.0000000), wk = 0.0025641 k( 36) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0025641 k( 37) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0025641 k( 38) = ( 0.0000000 0.4111111 0.0000000), wk = 0.0025641 k( 39) = ( 0.0000000 0.4222222 0.0000000), wk = 0.0025641 k( 40) = ( 0.0000000 0.4333333 -0.0000000), wk = 0.0025641 k( 41) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0025641 k( 42) = ( 0.0000000 0.4555556 0.0000000), wk = 0.0025641 k( 43) = ( 0.0000000 0.4666667 0.0000000), wk = 0.0025641 k( 44) = ( 0.0000000 0.4777778 0.0000000), wk = 0.0025641 k( 45) = ( 0.0000000 0.4888889 0.0000000), wk = 0.0025641 k( 46) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025641 k( 47) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025641 k( 48) = ( 0.0111111 0.5000000 0.0000000), wk = 0.0025641 k( 49) = ( 0.0222222 0.5000000 0.0000000), wk = 0.0025641 k( 50) = ( 0.0333333 0.5000000 0.0000000), wk = 0.0025641 k( 51) = ( 0.0444444 0.5000000 0.0000000), wk = 0.0025641 k( 52) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0025641 k( 53) = ( 0.0666667 0.5000000 0.0000000), wk = 0.0025641 k( 54) = ( 0.0777778 0.5000000 0.0000000), wk = 0.0025641 k( 55) = ( 0.0888889 0.5000000 0.0000000), wk = 0.0025641 k( 56) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0025641 k( 57) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0025641 k( 58) = ( 0.1222222 0.5000000 0.0000000), wk = 0.0025641 k( 59) = ( 0.1333333 0.5000000 0.0000000), wk = 0.0025641 k( 60) = ( 0.1444444 0.5000000 0.0000000), wk = 0.0025641 k( 61) = ( 0.1555556 0.5000000 0.0000000), wk = 0.0025641 k( 62) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0025641 k( 63) = ( 0.1777778 0.5000000 0.0000000), wk = 0.0025641 k( 64) = ( 0.1888889 0.5000000 0.0000000), wk = 0.0025641 k( 65) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0025641 k( 66) = ( 0.2111111 0.5000000 0.0000000), wk = 0.0025641 k( 67) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0025641 k( 68) = ( 0.2333333 0.5000000 0.0000000), wk = 0.0025641 k( 69) = ( 0.2444444 0.5000000 0.0000000), wk = 0.0025641 k( 70) = ( 0.2555556 0.5000000 0.0000000), wk = 0.0025641 k( 71) = ( 0.2666667 0.5000000 0.0000000), wk = 0.0025641 k( 72) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0025641 k( 73) = ( 0.2888889 0.5000000 -0.0000000), wk = 0.0025641 k( 74) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0025641 k( 75) = ( 0.3111111 0.5000000 0.0000000), wk = 0.0025641 k( 76) = ( 0.3222222 0.5000000 -0.0000000), wk = 0.0025641 k( 77) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0025641 k( 78) = ( 0.3444444 0.5000000 0.0000000), wk = 0.0025641 k( 79) = ( 0.3555556 0.5000000 0.0000000), wk = 0.0025641 k( 80) = ( 0.3666667 0.5000000 0.0000000), wk = 0.0025641 k( 81) = ( 0.3777778 0.5000000 -0.0000000), wk = 0.0025641 k( 82) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0025641 k( 83) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0025641 k( 84) = ( 0.4111111 0.5000000 -0.0000000), wk = 0.0025641 k( 85) = ( 0.4222222 0.5000000 -0.0000000), wk = 0.0025641 k( 86) = ( 0.4333333 0.5000000 0.0000000), wk = 0.0025641 k( 87) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0025641 k( 88) = ( 0.4555556 0.5000000 0.0000000), wk = 0.0025641 k( 89) = ( 0.4666667 0.5000000 0.0000000), wk = 0.0025641 k( 90) = ( 0.4777778 0.5000000 0.0000000), wk = 0.0025641 k( 91) = ( 0.4888889 0.5000000 0.0000000), wk = 0.0025641 k( 92) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025641 k( 93) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025641 k( 94) = ( 0.4920635 0.4920635 0.0000000), wk = 0.0025641 k( 95) = ( 0.4841270 0.4841270 0.0000000), wk = 0.0025641 k( 96) = ( 0.4761905 0.4761905 0.0000000), wk = 0.0025641 k( 97) = ( 0.4682540 0.4682540 0.0000000), wk = 0.0025641 k( 98) = ( 0.4603175 0.4603175 0.0000000), wk = 0.0025641 k( 99) = ( 0.4523810 0.4523810 0.0000000), wk = 0.0025641 k( 100) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0025641 k( 101) = ( 0.4365079 0.4365079 0.0000000), wk = 0.0025641 k( 102) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0025641 k( 103) = ( 0.4206349 0.4206349 0.0000000), wk = 0.0025641 k( 104) = ( 0.4126984 0.4126984 0.0000000), wk = 0.0025641 k( 105) = ( 0.4047619 0.4047619 -0.0000000), wk = 0.0025641 k( 106) = ( 0.3968254 0.3968254 -0.0000000), wk = 0.0025641 k( 107) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0025641 k( 108) = ( 0.3809524 0.3809524 0.0000000), wk = 0.0025641 k( 109) = ( 0.3730159 0.3730159 -0.0000000), wk = 0.0025641 k( 110) = ( 0.3650794 0.3650794 -0.0000000), wk = 0.0025641 k( 111) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0025641 k( 112) = ( 0.3492063 0.3492063 -0.0000000), wk = 0.0025641 k( 113) = ( 0.3412698 0.3412698 -0.0000000), wk = 0.0025641 k( 114) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0025641 k( 115) = ( 0.3253968 0.3253968 -0.0000000), wk = 0.0025641 k( 116) = ( 0.3174603 0.3174603 -0.0000000), wk = 0.0025641 k( 117) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0025641 k( 118) = ( 0.3015873 0.3015873 0.0000000), wk = 0.0025641 k( 119) = ( 0.2936508 0.2936508 0.0000000), wk = 0.0025641 k( 120) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0025641 k( 121) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0025641 k( 122) = ( 0.2698413 0.2698413 0.0000000), wk = 0.0025641 k( 123) = ( 0.2619048 0.2619048 0.0000000), wk = 0.0025641 k( 124) = ( 0.2539683 0.2539683 0.0000000), wk = 0.0025641 k( 125) = ( 0.2460317 0.2460317 0.0000000), wk = 0.0025641 k( 126) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0025641 k( 127) = ( 0.2301587 0.2301587 0.0000000), wk = 0.0025641 k( 128) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0025641 k( 129) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0025641 k( 130) = ( 0.2063492 0.2063492 -0.0000000), wk = 0.0025641 k( 131) = ( 0.1984127 0.1984127 -0.0000000), wk = 0.0025641 k( 132) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0025641 k( 133) = ( 0.1825397 0.1825397 0.0000000), wk = 0.0025641 k( 134) = ( 0.1746032 0.1746032 -0.0000000), wk = 0.0025641 k( 135) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0025641 k( 136) = ( 0.1587302 0.1587302 -0.0000000), wk = 0.0025641 k( 137) = ( 0.1507937 0.1507937 0.0000000), wk = 0.0025641 k( 138) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0025641 k( 139) = ( 0.1349206 0.1349206 0.0000000), wk = 0.0025641 k( 140) = ( 0.1269841 0.1269841 0.0000000), wk = 0.0025641 k( 141) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0025641 k( 142) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0025641 k( 143) = ( 0.1031746 0.1031746 -0.0000000), wk = 0.0025641 k( 144) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0025641 k( 145) = ( 0.0873016 0.0873016 -0.0000000), wk = 0.0025641 k( 146) = ( 0.0793651 0.0793651 -0.0000000), wk = 0.0025641 k( 147) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0025641 k( 148) = ( 0.0634921 0.0634921 0.0000000), wk = 0.0025641 k( 149) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0025641 k( 150) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0025641 k( 151) = ( 0.0396825 0.0396825 -0.0000000), wk = 0.0025641 k( 152) = ( 0.0317460 0.0317460 0.0000000), wk = 0.0025641 k( 153) = ( 0.0238095 0.0238095 0.0000000), wk = 0.0025641 k( 154) = ( 0.0158730 0.0158730 0.0000000), wk = 0.0025641 k( 155) = ( 0.0079365 0.0079365 0.0000000), wk = 0.0025641 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 158) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0025641 k( 159) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0025641 k( 160) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0025641 k( 161) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0025641 k( 162) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0025641 k( 163) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0025641 k( 164) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0025641 k( 165) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0025641 k( 166) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0025641 k( 167) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0025641 k( 168) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0025641 k( 169) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0025641 k( 170) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0025641 k( 171) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0025641 k( 172) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0025641 k( 173) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0025641 k( 174) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0025641 k( 175) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0025641 k( 176) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0025641 k( 177) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0025641 k( 178) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0025641 k( 179) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0025641 k( 180) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0025641 k( 181) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0025641 k( 182) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025641 k( 183) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025641 k( 184) = ( 0.0000000 0.0111111 0.5000000), wk = 0.0025641 k( 185) = ( 0.0000000 0.0222222 0.5000000), wk = 0.0025641 k( 186) = ( 0.0000000 0.0333333 0.5000000), wk = 0.0025641 k( 187) = ( 0.0000000 0.0444444 0.5000000), wk = 0.0025641 k( 188) = ( 0.0000000 0.0555556 0.5000000), wk = 0.0025641 k( 189) = ( 0.0000000 0.0666667 0.5000000), wk = 0.0025641 k( 190) = ( 0.0000000 0.0777778 0.5000000), wk = 0.0025641 k( 191) = ( 0.0000000 0.0888889 0.5000000), wk = 0.0025641 k( 192) = ( 0.0000000 0.1000000 0.5000000), wk = 0.0025641 k( 193) = ( 0.0000000 0.1111111 0.5000000), wk = 0.0025641 k( 194) = ( 0.0000000 0.1222222 0.5000000), wk = 0.0025641 k( 195) = ( 0.0000000 0.1333333 0.5000000), wk = 0.0025641 k( 196) = ( 0.0000000 0.1444444 0.5000000), wk = 0.0025641 k( 197) = ( 0.0000000 0.1555556 0.5000000), wk = 0.0025641 k( 198) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0025641 k( 199) = ( 0.0000000 0.1777778 0.5000000), wk = 0.0025641 k( 200) = ( 0.0000000 0.1888889 0.5000000), wk = 0.0025641 k( 201) = ( 0.0000000 0.2000000 0.5000000), wk = 0.0025641 k( 202) = ( 0.0000000 0.2111111 0.5000000), wk = 0.0025641 k( 203) = ( 0.0000000 0.2222222 0.5000000), wk = 0.0025641 k( 204) = ( 0.0000000 0.2333333 0.5000000), wk = 0.0025641 k( 205) = ( 0.0000000 0.2444444 0.5000000), wk = 0.0025641 k( 206) = ( 0.0000000 0.2555556 0.5000000), wk = 0.0025641 k( 207) = ( 0.0000000 0.2666667 0.5000000), wk = 0.0025641 k( 208) = ( 0.0000000 0.2777778 0.5000000), wk = 0.0025641 k( 209) = ( 0.0000000 0.2888889 0.5000000), wk = 0.0025641 k( 210) = ( 0.0000000 0.3000000 0.5000000), wk = 0.0025641 k( 211) = ( 0.0000000 0.3111111 0.5000000), wk = 0.0025641 k( 212) = ( 0.0000000 0.3222222 0.5000000), wk = 0.0025641 k( 213) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0025641 k( 214) = ( 0.0000000 0.3444444 0.5000000), wk = 0.0025641 k( 215) = ( 0.0000000 0.3555556 0.5000000), wk = 0.0025641 k( 216) = ( 0.0000000 0.3666667 0.5000000), wk = 0.0025641 k( 217) = ( 0.0000000 0.3777778 0.5000000), wk = 0.0025641 k( 218) = ( 0.0000000 0.3888889 0.5000000), wk = 0.0025641 k( 219) = ( 0.0000000 0.4000000 0.5000000), wk = 0.0025641 k( 220) = ( 0.0000000 0.4111111 0.5000000), wk = 0.0025641 k( 221) = ( 0.0000000 0.4222222 0.5000000), wk = 0.0025641 k( 222) = ( 0.0000000 0.4333333 0.5000000), wk = 0.0025641 k( 223) = ( 0.0000000 0.4444444 0.5000000), wk = 0.0025641 k( 224) = ( 0.0000000 0.4555556 0.5000000), wk = 0.0025641 k( 225) = ( 0.0000000 0.4666667 0.5000000), wk = 0.0025641 k( 226) = ( 0.0000000 0.4777778 0.5000000), wk = 0.0025641 k( 227) = ( 0.0000000 0.4888889 0.5000000), wk = 0.0025641 k( 228) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025641 k( 229) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025641 k( 230) = ( 0.0111111 0.5000000 0.5000000), wk = 0.0025641 k( 231) = ( 0.0222222 0.5000000 0.5000000), wk = 0.0025641 k( 232) = ( 0.0333333 0.5000000 0.5000000), wk = 0.0025641 k( 233) = ( 0.0444444 0.5000000 0.5000000), wk = 0.0025641 k( 234) = ( 0.0555556 0.5000000 0.5000000), wk = 0.0025641 k( 235) = ( 0.0666667 0.5000000 0.5000000), wk = 0.0025641 k( 236) = ( 0.0777778 0.5000000 0.5000000), wk = 0.0025641 k( 237) = ( 0.0888889 0.5000000 0.5000000), wk = 0.0025641 k( 238) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0025641 k( 239) = ( 0.1111111 0.5000000 0.5000000), wk = 0.0025641 k( 240) = ( 0.1222222 0.5000000 0.5000000), wk = 0.0025641 k( 241) = ( 0.1333333 0.5000000 0.5000000), wk = 0.0025641 k( 242) = ( 0.1444444 0.5000000 0.5000000), wk = 0.0025641 k( 243) = ( 0.1555556 0.5000000 0.5000000), wk = 0.0025641 k( 244) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0025641 k( 245) = ( 0.1777778 0.5000000 0.5000000), wk = 0.0025641 k( 246) = ( 0.1888889 0.5000000 0.5000000), wk = 0.0025641 k( 247) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0025641 k( 248) = ( 0.2111111 0.5000000 0.5000000), wk = 0.0025641 k( 249) = ( 0.2222222 0.5000000 0.5000000), wk = 0.0025641 k( 250) = ( 0.2333333 0.5000000 0.5000000), wk = 0.0025641 k( 251) = ( 0.2444444 0.5000000 0.5000000), wk = 0.0025641 k( 252) = ( 0.2555556 0.5000000 0.5000000), wk = 0.0025641 k( 253) = ( 0.2666667 0.5000000 0.5000000), wk = 0.0025641 k( 254) = ( 0.2777778 0.5000000 0.5000000), wk = 0.0025641 k( 255) = ( 0.2888889 0.5000000 0.5000000), wk = 0.0025641 k( 256) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0025641 k( 257) = ( 0.3111111 0.5000000 0.5000000), wk = 0.0025641 k( 258) = ( 0.3222222 0.5000000 0.5000000), wk = 0.0025641 k( 259) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0025641 k( 260) = ( 0.3444444 0.5000000 0.5000000), wk = 0.0025641 k( 261) = ( 0.3555556 0.5000000 0.5000000), wk = 0.0025641 k( 262) = ( 0.3666667 0.5000000 0.5000000), wk = 0.0025641 k( 263) = ( 0.3777778 0.5000000 0.5000000), wk = 0.0025641 k( 264) = ( 0.3888889 0.5000000 0.5000000), wk = 0.0025641 k( 265) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0025641 k( 266) = ( 0.4111111 0.5000000 0.5000000), wk = 0.0025641 k( 267) = ( 0.4222222 0.5000000 0.5000000), wk = 0.0025641 k( 268) = ( 0.4333333 0.5000000 0.5000000), wk = 0.0025641 k( 269) = ( 0.4444444 0.5000000 0.5000000), wk = 0.0025641 k( 270) = ( 0.4555556 0.5000000 0.5000000), wk = 0.0025641 k( 271) = ( 0.4666667 0.5000000 0.5000000), wk = 0.0025641 k( 272) = ( 0.4777778 0.5000000 0.5000000), wk = 0.0025641 k( 273) = ( 0.4888889 0.5000000 0.5000000), wk = 0.0025641 k( 274) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025641 k( 275) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025641 k( 276) = ( 0.4920635 0.4920635 0.5000000), wk = 0.0025641 k( 277) = ( 0.4841270 0.4841270 0.5000000), wk = 0.0025641 k( 278) = ( 0.4761905 0.4761905 0.5000000), wk = 0.0025641 k( 279) = ( 0.4682540 0.4682540 0.5000000), wk = 0.0025641 k( 280) = ( 0.4603175 0.4603175 0.5000000), wk = 0.0025641 k( 281) = ( 0.4523810 0.4523810 0.5000000), wk = 0.0025641 k( 282) = ( 0.4444444 0.4444444 0.5000000), wk = 0.0025641 k( 283) = ( 0.4365079 0.4365079 0.5000000), wk = 0.0025641 k( 284) = ( 0.4285714 0.4285714 0.5000000), wk = 0.0025641 k( 285) = ( 0.4206349 0.4206349 0.5000000), wk = 0.0025641 k( 286) = ( 0.4126984 0.4126984 0.5000000), wk = 0.0025641 k( 287) = ( 0.4047619 0.4047619 0.5000000), wk = 0.0025641 k( 288) = ( 0.3968254 0.3968254 0.5000000), wk = 0.0025641 k( 289) = ( 0.3888889 0.3888889 0.5000000), wk = 0.0025641 k( 290) = ( 0.3809524 0.3809524 0.5000000), wk = 0.0025641 k( 291) = ( 0.3730159 0.3730159 0.5000000), wk = 0.0025641 k( 292) = ( 0.3650794 0.3650794 0.5000000), wk = 0.0025641 k( 293) = ( 0.3571429 0.3571429 0.5000000), wk = 0.0025641 k( 294) = ( 0.3492063 0.3492063 0.5000000), wk = 0.0025641 k( 295) = ( 0.3412698 0.3412698 0.5000000), wk = 0.0025641 k( 296) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025641 k( 297) = ( 0.3253968 0.3253968 0.5000000), wk = 0.0025641 k( 298) = ( 0.3174603 0.3174603 0.5000000), wk = 0.0025641 k( 299) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0025641 k( 300) = ( 0.3015873 0.3015873 0.5000000), wk = 0.0025641 k( 301) = ( 0.2936508 0.2936508 0.5000000), wk = 0.0025641 k( 302) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0025641 k( 303) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0025641 k( 304) = ( 0.2698413 0.2698413 0.5000000), wk = 0.0025641 k( 305) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0025641 k( 306) = ( 0.2539683 0.2539683 0.5000000), wk = 0.0025641 k( 307) = ( 0.2460317 0.2460317 0.5000000), wk = 0.0025641 k( 308) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0025641 k( 309) = ( 0.2301587 0.2301587 0.5000000), wk = 0.0025641 k( 310) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0025641 k( 311) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0025641 k( 312) = ( 0.2063492 0.2063492 0.5000000), wk = 0.0025641 k( 313) = ( 0.1984127 0.1984127 0.5000000), wk = 0.0025641 k( 314) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0025641 k( 315) = ( 0.1825397 0.1825397 0.5000000), wk = 0.0025641 k( 316) = ( 0.1746032 0.1746032 0.5000000), wk = 0.0025641 k( 317) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0025641 k( 318) = ( 0.1587302 0.1587302 0.5000000), wk = 0.0025641 k( 319) = ( 0.1507937 0.1507937 0.5000000), wk = 0.0025641 k( 320) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0025641 k( 321) = ( 0.1349206 0.1349206 0.5000000), wk = 0.0025641 k( 322) = ( 0.1269841 0.1269841 0.5000000), wk = 0.0025641 k( 323) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0025641 k( 324) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0025641 k( 325) = ( 0.1031746 0.1031746 0.5000000), wk = 0.0025641 k( 326) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0025641 k( 327) = ( 0.0873016 0.0873016 0.5000000), wk = 0.0025641 k( 328) = ( 0.0793651 0.0793651 0.5000000), wk = 0.0025641 k( 329) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0025641 k( 330) = ( 0.0634921 0.0634921 0.5000000), wk = 0.0025641 k( 331) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0025641 k( 332) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0025641 k( 333) = ( 0.0396825 0.0396825 0.5000000), wk = 0.0025641 k( 334) = ( 0.0317460 0.0317460 0.5000000), wk = 0.0025641 k( 335) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0025641 k( 336) = ( 0.0158730 0.0158730 0.5000000), wk = 0.0025641 k( 337) = ( 0.0079365 0.0079365 0.5000000), wk = 0.0025641 k( 338) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025641 k( 339) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025641 k( 340) = ( 0.0000000 0.5000000 0.0200000), wk = 0.0025641 k( 341) = ( 0.0000000 0.5000000 0.0400000), wk = 0.0025641 k( 342) = ( 0.0000000 0.5000000 0.0600000), wk = 0.0025641 k( 343) = ( 0.0000000 0.5000000 0.0800000), wk = 0.0025641 k( 344) = ( 0.0000000 0.5000000 0.1000000), wk = 0.0025641 k( 345) = ( 0.0000000 0.5000000 0.1200000), wk = 0.0025641 k( 346) = ( 0.0000000 0.5000000 0.1400000), wk = 0.0025641 k( 347) = ( 0.0000000 0.5000000 0.1600000), wk = 0.0025641 k( 348) = ( 0.0000000 0.5000000 0.1800000), wk = 0.0025641 k( 349) = ( 0.0000000 0.5000000 0.2000000), wk = 0.0025641 k( 350) = ( 0.0000000 0.5000000 0.2200000), wk = 0.0025641 k( 351) = ( 0.0000000 0.5000000 0.2400000), wk = 0.0025641 k( 352) = ( 0.0000000 0.5000000 0.2600000), wk = 0.0025641 k( 353) = ( 0.0000000 0.5000000 0.2800000), wk = 0.0025641 k( 354) = ( 0.0000000 0.5000000 0.3000000), wk = 0.0025641 k( 355) = ( 0.0000000 0.5000000 0.3200000), wk = 0.0025641 k( 356) = ( 0.0000000 0.5000000 0.3400000), wk = 0.0025641 k( 357) = ( 0.0000000 0.5000000 0.3600000), wk = 0.0025641 k( 358) = ( 0.0000000 0.5000000 0.3800000), wk = 0.0025641 k( 359) = ( 0.0000000 0.5000000 0.4000000), wk = 0.0025641 k( 360) = ( 0.0000000 0.5000000 0.4200000), wk = 0.0025641 k( 361) = ( 0.0000000 0.5000000 0.4400000), wk = 0.0025641 k( 362) = ( 0.0000000 0.5000000 0.4600000), wk = 0.0025641 k( 363) = ( 0.0000000 0.5000000 0.4800000), wk = 0.0025641 k( 364) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025641 k( 365) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025641 k( 366) = ( 0.5000000 0.5000000 0.0200000), wk = 0.0025641 k( 367) = ( 0.5000000 0.5000000 0.0400000), wk = 0.0025641 k( 368) = ( 0.5000000 0.5000000 0.0600000), wk = 0.0025641 k( 369) = ( 0.5000000 0.5000000 0.0800000), wk = 0.0025641 k( 370) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0025641 k( 371) = ( 0.5000000 0.5000000 0.1200000), wk = 0.0025641 k( 372) = ( 0.5000000 0.5000000 0.1400000), wk = 0.0025641 k( 373) = ( 0.5000000 0.5000000 0.1600000), wk = 0.0025641 k( 374) = ( 0.5000000 0.5000000 0.1800000), wk = 0.0025641 k( 375) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0025641 k( 376) = ( 0.5000000 0.5000000 0.2200000), wk = 0.0025641 k( 377) = ( 0.5000000 0.5000000 0.2400000), wk = 0.0025641 k( 378) = ( 0.5000000 0.5000000 0.2600000), wk = 0.0025641 k( 379) = ( 0.5000000 0.5000000 0.2800000), wk = 0.0025641 k( 380) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0025641 k( 381) = ( 0.5000000 0.5000000 0.3200000), wk = 0.0025641 k( 382) = ( 0.5000000 0.5000000 0.3400000), wk = 0.0025641 k( 383) = ( 0.5000000 0.5000000 0.3600000), wk = 0.0025641 k( 384) = ( 0.5000000 0.5000000 0.3800000), wk = 0.0025641 k( 385) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0025641 k( 386) = ( 0.5000000 0.5000000 0.4200000), wk = 0.0025641 k( 387) = ( 0.5000000 0.5000000 0.4400000), wk = 0.0025641 k( 388) = ( 0.5000000 0.5000000 0.4600000), wk = 0.0025641 k( 389) = ( 0.5000000 0.5000000 0.4800000), wk = 0.0025641 k( 390) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025641 Dense grid: 25665 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 186, 28) NL pseudopotentials 0.14 Mb ( 93, 100) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 712) G-vector shells 0.00 Mb ( 346) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 186, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.09 Mb ( 100, 2, 28) The potential is recalculated from file : ./ZrS.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.4 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 2.9 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.3 secs Computing kpt #: 12 total cpu time spent up to now is 3.6 secs Computing kpt #: 13 total cpu time spent up to now is 3.9 secs Computing kpt #: 14 total cpu time spent up to now is 4.3 secs Computing kpt #: 15 total cpu time spent up to now is 4.6 secs Computing kpt #: 16 total cpu time spent up to now is 4.9 secs Computing kpt #: 17 total cpu time spent up to now is 5.1 secs Computing kpt #: 18 total cpu time spent up to now is 5.4 secs Computing kpt #: 19 total cpu time spent up to now is 5.6 secs Computing kpt #: 20 total cpu time spent up to now is 5.8 secs Computing kpt #: 21 total cpu time spent up to now is 6.0 secs Computing kpt #: 22 total cpu time spent up to now is 6.2 secs Computing kpt #: 23 total cpu time spent up to now is 6.3 secs Computing kpt #: 24 total cpu time spent up to now is 6.6 secs Computing kpt #: 25 total cpu time spent up to now is 6.8 secs Computing kpt #: 26 total cpu time spent up to now is 6.9 secs Computing kpt #: 27 total cpu time spent up to now is 7.2 secs Computing kpt #: 28 total cpu time spent up to now is 7.4 secs Computing kpt #: 29 total cpu time spent up to now is 7.6 secs Computing kpt #: 30 total cpu time spent up to now is 7.8 secs Computing kpt #: 31 total cpu time spent up to now is 8.0 secs Computing kpt #: 32 total cpu time spent up to now is 8.2 secs Computing kpt #: 33 total cpu time spent up to now is 8.4 secs Computing kpt #: 34 total cpu time spent up to now is 8.7 secs Computing kpt #: 35 total cpu time spent up to now is 9.0 secs Computing kpt #: 36 total cpu time spent up to now is 9.2 secs Computing kpt #: 37 total cpu time spent up to now is 9.4 secs Computing kpt #: 38 total cpu time spent up to now is 9.6 secs Computing kpt #: 39 total cpu time spent up to now is 9.9 secs Computing kpt #: 40 total cpu time spent up to now is 10.1 secs Computing kpt #: 41 total cpu time spent up to now is 10.3 secs Computing kpt #: 42 total cpu time spent up to now is 10.6 secs Computing kpt #: 43 total cpu time spent up to now is 10.9 secs Computing kpt #: 44 total cpu time spent up to now is 11.1 secs Computing kpt #: 45 total cpu time spent up to now is 11.4 secs Computing kpt #: 46 total cpu time spent up to now is 11.7 secs Computing kpt #: 47 total cpu time spent up to now is 11.9 secs Computing kpt #: 48 total cpu time spent up to now is 12.2 secs Computing kpt #: 49 total cpu time spent up to now is 12.4 secs Computing kpt #: 50 total cpu time spent up to now is 12.6 secs Computing kpt #: 51 total cpu time spent up to now is 12.9 secs Computing kpt #: 52 total cpu time spent up to now is 13.1 secs Computing kpt #: 53 total cpu time spent up to now is 13.3 secs Computing kpt #: 54 total cpu time spent up to now is 13.5 secs Computing kpt #: 55 total cpu time spent up to now is 13.8 secs Computing kpt #: 56 total cpu time spent up to now is 14.0 secs Computing kpt #: 57 total cpu time spent up to now is 14.2 secs Computing kpt #: 58 total cpu time spent up to now is 14.4 secs Computing kpt #: 59 total cpu time spent up to now is 14.7 secs Computing kpt #: 60 total cpu time spent up to now is 14.9 secs Computing kpt #: 61 total cpu time spent up to now is 15.2 secs Computing kpt #: 62 total cpu time spent up to now is 15.5 secs Computing kpt #: 63 total cpu time spent up to now is 15.8 secs Computing kpt #: 64 total cpu time spent up to now is 16.1 secs Computing kpt #: 65 total cpu time spent up to now is 16.3 secs Computing kpt #: 66 total cpu time spent up to now is 16.6 secs Computing kpt #: 67 total cpu time spent up to now is 16.9 secs Computing kpt #: 68 total cpu time spent up to now is 17.2 secs Computing kpt #: 69 total cpu time spent up to now is 17.5 secs Computing kpt #: 70 total cpu time spent up to now is 17.8 secs Computing kpt #: 71 total cpu time spent up to now is 18.1 secs Computing kpt #: 72 total cpu time spent up to now is 18.3 secs Computing kpt #: 73 total cpu time spent up to now is 18.6 secs Computing kpt #: 74 total cpu time spent up to now is 18.9 secs Computing kpt #: 75 total cpu time spent up to now is 19.2 secs Computing kpt #: 76 total cpu time spent up to now is 19.5 secs Computing kpt #: 77 total cpu time spent up to now is 19.8 secs Computing kpt #: 78 total cpu time spent up to now is 20.2 secs Computing kpt #: 79 total cpu time spent up to now is 20.4 secs Computing kpt #: 80 total cpu time spent up to now is 20.7 secs Computing kpt #: 81 total cpu time spent up to now is 21.0 secs Computing kpt #: 82 total cpu time spent up to now is 21.3 secs Computing kpt #: 83 total cpu time spent up to now is 21.6 secs Computing kpt #: 84 total cpu time spent up to now is 21.9 secs Computing kpt #: 85 total cpu time spent up to now is 22.3 secs Computing kpt #: 86 total cpu time spent up to now is 22.6 secs Computing kpt #: 87 total cpu time spent up to now is 23.0 secs Computing kpt #: 88 total cpu time spent up to now is 23.4 secs Computing kpt #: 89 total cpu time spent up to now is 23.8 secs Computing kpt #: 90 total cpu time spent up to now is 24.2 secs Computing kpt #: 91 total cpu time spent up to now is 24.5 secs Computing kpt #: 92 total cpu time spent up to now is 24.8 secs Computing kpt #: 93 total cpu time spent up to now is 25.1 secs Computing kpt #: 94 total cpu time spent up to now is 25.5 secs Computing kpt #: 95 total cpu time spent up to now is 26.0 secs Computing kpt #: 96 total cpu time spent up to now is 26.5 secs Computing kpt #: 97 total cpu time spent up to now is 27.0 secs Computing kpt #: 98 total cpu time spent up to now is 27.4 secs Computing kpt #: 99 total cpu time spent up to now is 27.8 secs Computing kpt #: 100 total cpu time spent up to now is 28.2 secs Computing kpt #: 101 total cpu time spent up to now is 28.6 secs Computing kpt #: 102 total cpu time spent up to now is 29.0 secs Computing kpt #: 103 total cpu time spent up to now is 29.4 secs Computing kpt #: 104 total cpu time spent up to now is 29.7 secs Computing kpt #: 105 total cpu time spent up to now is 30.1 secs Computing kpt #: 106 total cpu time spent up to now is 30.4 secs Computing kpt #: 107 total cpu time spent up to now is 30.8 secs Computing kpt #: 108 total cpu time spent up to now is 31.1 secs Computing kpt #: 109 total cpu time spent up to now is 31.5 secs Computing kpt #: 110 total cpu time spent up to now is 31.9 secs Computing kpt #: 111 total cpu time spent up to now is 32.3 secs Computing kpt #: 112 total cpu time spent up to now is 32.7 secs Computing kpt #: 113 total cpu time spent up to now is 33.1 secs Computing kpt #: 114 total cpu time spent up to now is 33.6 secs Computing kpt #: 115 total cpu time spent up to now is 34.1 secs Computing kpt #: 116 total cpu time spent up to now is 34.6 secs Computing kpt #: 117 total cpu time spent up to now is 35.1 secs Computing kpt #: 118 total cpu time spent up to now is 35.6 secs Computing kpt #: 119 total cpu time spent up to now is 36.1 secs Computing kpt #: 120 total cpu time spent up to now is 36.4 secs Computing kpt #: 121 total cpu time spent up to now is 36.8 secs Computing kpt #: 122 total cpu time spent up to now is 37.1 secs Computing kpt #: 123 total cpu time spent up to now is 37.3 secs Computing kpt #: 124 total cpu time spent up to now is 37.6 secs Computing kpt #: 125 total cpu time spent up to now is 37.8 secs Computing kpt #: 126 total cpu time spent up to now is 38.1 secs Computing kpt #: 127 total cpu time spent up to now is 38.3 secs Computing kpt #: 128 total cpu time spent up to now is 38.6 secs Computing kpt #: 129 total cpu time spent up to now is 38.8 secs Computing kpt #: 130 total cpu time spent up to now is 39.0 secs Computing kpt #: 131 total cpu time spent up to now is 39.2 secs Computing kpt #: 132 total cpu time spent up to now is 39.4 secs Computing kpt #: 133 total cpu time spent up to now is 39.6 secs Computing kpt #: 134 total cpu time spent up to now is 39.8 secs Computing kpt #: 135 total cpu time spent up to now is 40.0 secs Computing kpt #: 136 total cpu time spent up to now is 40.1 secs Computing kpt #: 137 total cpu time spent up to now is 40.3 secs Computing kpt #: 138 total cpu time spent up to now is 40.5 secs Computing kpt #: 139 total cpu time spent up to now is 40.7 secs Computing kpt #: 140 total cpu time spent up to now is 40.9 secs Computing kpt #: 141 total cpu time spent up to now is 41.1 secs Computing kpt #: 142 total cpu time spent up to now is 41.4 secs Computing kpt #: 143 total cpu time spent up to now is 41.6 secs Computing kpt #: 144 total cpu time spent up to now is 41.9 secs Computing kpt #: 145 total cpu time spent up to now is 42.3 secs Computing kpt #: 146 total cpu time spent up to now is 42.7 secs Computing kpt #: 147 total cpu time spent up to now is 43.0 secs Computing kpt #: 148 total cpu time spent up to now is 43.2 secs Computing kpt #: 149 total cpu time spent up to now is 43.4 secs Computing kpt #: 150 total cpu time spent up to now is 43.6 secs Computing kpt #: 151 total cpu time spent up to now is 43.8 secs Computing kpt #: 152 total cpu time spent up to now is 44.0 secs Computing kpt #: 153 total cpu time spent up to now is 44.3 secs Computing kpt #: 154 total cpu time spent up to now is 44.5 secs Computing kpt #: 155 total cpu time spent up to now is 44.7 secs Computing kpt #: 156 total cpu time spent up to now is 44.9 secs Computing kpt #: 157 total cpu time spent up to now is 45.1 secs Computing kpt #: 158 total cpu time spent up to now is 45.3 secs Computing kpt #: 159 total cpu time spent up to now is 45.5 secs Computing kpt #: 160 total cpu time spent up to now is 45.7 secs Computing kpt #: 161 total cpu time spent up to now is 45.9 secs Computing kpt #: 162 total cpu time spent up to now is 46.1 secs Computing kpt #: 163 total cpu time spent up to now is 46.3 secs Computing kpt #: 164 total cpu time spent up to now is 46.5 secs Computing kpt #: 165 total cpu time spent up to now is 46.7 secs Computing kpt #: 166 total cpu time spent up to now is 46.9 secs Computing kpt #: 167 total cpu time spent up to now is 47.1 secs Computing kpt #: 168 total cpu time spent up to now is 47.3 secs Computing kpt #: 169 total cpu time spent up to now is 47.6 secs Computing kpt #: 170 total cpu time spent up to now is 47.8 secs Computing kpt #: 171 total cpu time spent up to now is 48.0 secs Computing kpt #: 172 total cpu time spent up to now is 48.2 secs Computing kpt #: 173 total cpu time spent up to now is 48.5 secs Computing kpt #: 174 total cpu time spent up to now is 48.7 secs Computing kpt #: 175 total cpu time spent up to now is 48.9 secs Computing kpt #: 176 total cpu time spent up to now is 49.1 secs Computing kpt #: 177 total cpu time spent up to now is 49.4 secs Computing kpt #: 178 total cpu time spent up to now is 49.6 secs Computing kpt #: 179 total cpu time spent up to now is 50.0 secs Computing kpt #: 180 total cpu time spent up to now is 50.3 secs Computing kpt #: 181 total cpu time spent up to now is 50.7 secs Computing kpt #: 182 total cpu time spent up to now is 51.0 secs Computing kpt #: 183 total cpu time spent up to now is 51.4 secs Computing kpt #: 184 total cpu time spent up to now is 51.8 secs Computing kpt #: 185 total cpu time spent up to now is 52.3 secs Computing kpt #: 186 total cpu time spent up to now is 52.5 secs Computing kpt #: 187 total cpu time spent up to now is 52.7 secs Computing kpt #: 188 total cpu time spent up to now is 53.0 secs Computing kpt #: 189 total cpu time spent up to now is 53.2 secs Computing kpt #: 190 total cpu time spent up to now is 53.3 secs Computing kpt #: 191 total cpu time spent up to now is 53.5 secs Computing kpt #: 192 total cpu time spent up to now is 53.8 secs Computing kpt #: 193 total cpu time spent up to now is 54.0 secs Computing kpt #: 194 total cpu time spent up to now is 54.2 secs Computing kpt #: 195 total cpu time spent up to now is 54.4 secs Computing kpt #: 196 total cpu time spent up to now is 54.6 secs Computing kpt #: 197 total cpu time spent up to now is 54.9 secs Computing kpt #: 198 total cpu time spent up to now is 55.1 secs Computing kpt #: 199 total cpu time spent up to now is 55.4 secs Computing kpt #: 200 total cpu time spent up to now is 55.6 secs Computing kpt #: 201 total cpu time spent up to now is 55.9 secs Computing kpt #: 202 total cpu time spent up to now is 56.1 secs Computing kpt #: 203 total cpu time spent up to now is 56.4 secs Computing kpt #: 204 total cpu time spent up to now is 56.6 secs Computing kpt #: 205 total cpu time spent up to now is 56.9 secs Computing kpt #: 206 total cpu time spent up to now is 57.2 secs Computing kpt #: 207 total cpu time spent up to now is 57.6 secs Computing kpt #: 208 total cpu time spent up to now is 58.0 secs Computing kpt #: 209 total cpu time spent up to now is 58.3 secs Computing kpt #: 210 total cpu time spent up to now is 58.6 secs Computing kpt #: 211 total cpu time spent up to now is 58.9 secs Computing kpt #: 212 total cpu time spent up to now is 59.2 secs Computing kpt #: 213 total cpu time spent up to now is 59.6 secs Computing kpt #: 214 total cpu time spent up to now is 59.9 secs Computing kpt #: 215 total cpu time spent up to now is 60.2 secs Computing kpt #: 216 total cpu time spent up to now is 60.4 secs Computing kpt #: 217 total cpu time spent up to now is 60.7 secs Computing kpt #: 218 total cpu time spent up to now is 60.9 secs Computing kpt #: 219 total cpu time spent up to now is 61.1 secs Computing kpt #: 220 total cpu time spent up to now is 61.4 secs Computing kpt #: 221 total cpu time spent up to now is 61.7 secs Computing kpt #: 222 total cpu time spent up to now is 61.9 secs Computing kpt #: 223 total cpu time spent up to now is 62.1 secs Computing kpt #: 224 total cpu time spent up to now is 62.4 secs Computing kpt #: 225 total cpu time spent up to now is 62.6 secs Computing kpt #: 226 total cpu time spent up to now is 62.8 secs Computing kpt #: 227 total cpu time spent up to now is 63.1 secs Computing kpt #: 228 total cpu time spent up to now is 63.3 secs Computing kpt #: 229 total cpu time spent up to now is 63.5 secs Computing kpt #: 230 total cpu time spent up to now is 63.7 secs Computing kpt #: 231 total cpu time spent up to now is 64.0 secs Computing kpt #: 232 total cpu time spent up to now is 64.2 secs Computing kpt #: 233 total cpu time spent up to now is 64.4 secs Computing kpt #: 234 total cpu time spent up to now is 64.7 secs Computing kpt #: 235 total cpu time spent up to now is 64.9 secs Computing kpt #: 236 total cpu time spent up to now is 65.2 secs Computing kpt #: 237 total cpu time spent up to now is 65.4 secs Computing kpt #: 238 total cpu time spent up to now is 65.7 secs Computing kpt #: 239 total cpu time spent up to now is 65.9 secs Computing kpt #: 240 total cpu time spent up to now is 66.2 secs Computing kpt #: 241 total cpu time spent up to now is 66.5 secs Computing kpt #: 242 total cpu time spent up to now is 66.8 secs Computing kpt #: 243 total cpu time spent up to now is 67.0 secs Computing kpt #: 244 total cpu time spent up to now is 67.3 secs Computing kpt #: 245 total cpu time spent up to now is 67.6 secs Computing kpt #: 246 total cpu time spent up to now is 67.9 secs Computing kpt #: 247 total cpu time spent up to now is 68.2 secs Computing kpt #: 248 total cpu time spent up to now is 68.6 secs Computing kpt #: 249 total cpu time spent up to now is 68.9 secs Computing kpt #: 250 total cpu time spent up to now is 69.3 secs Computing kpt #: 251 total cpu time spent up to now is 69.7 secs Computing kpt #: 252 total cpu time spent up to now is 70.1 secs Computing kpt #: 253 total cpu time spent up to now is 70.5 secs Computing kpt #: 254 total cpu time spent up to now is 71.0 secs Computing kpt #: 255 total cpu time spent up to now is 71.4 secs Computing kpt #: 256 total cpu time spent up to now is 71.7 secs Computing kpt #: 257 total cpu time spent up to now is 72.0 secs Computing kpt #: 258 total cpu time spent up to now is 72.2 secs Computing kpt #: 259 total cpu time spent up to now is 72.4 secs Computing kpt #: 260 total cpu time spent up to now is 72.7 secs Computing kpt #: 261 total cpu time spent up to now is 73.0 secs Computing kpt #: 262 total cpu time spent up to now is 73.3 secs Computing kpt #: 263 total cpu time spent up to now is 73.6 secs Computing kpt #: 264 total cpu time spent up to now is 73.9 secs Computing kpt #: 265 total cpu time spent up to now is 74.2 secs Computing kpt #: 266 total cpu time spent up to now is 74.5 secs Computing kpt #: 267 total cpu time spent up to now is 74.8 secs Computing kpt #: 268 total cpu time spent up to now is 75.1 secs Computing kpt #: 269 total cpu time spent up to now is 75.4 secs Computing kpt #: 270 total cpu time spent up to now is 75.8 secs Computing kpt #: 271 total cpu time spent up to now is 76.2 secs Computing kpt #: 272 total cpu time spent up to now is 76.6 secs Computing kpt #: 273 total cpu time spent up to now is 77.0 secs Computing kpt #: 274 total cpu time spent up to now is 77.4 secs Computing kpt #: 275 total cpu time spent up to now is 77.9 secs Computing kpt #: 276 total cpu time spent up to now is 78.3 secs Computing kpt #: 277 total cpu time spent up to now is 78.7 secs Computing kpt #: 278 total cpu time spent up to now is 79.0 secs Computing kpt #: 279 total cpu time spent up to now is 79.3 secs Computing kpt #: 280 total cpu time spent up to now is 79.5 secs Computing kpt #: 281 total cpu time spent up to now is 79.8 secs Computing kpt #: 282 total cpu time spent up to now is 80.1 secs Computing kpt #: 283 total cpu time spent up to now is 80.5 secs Computing kpt #: 284 total cpu time spent up to now is 80.9 secs Computing kpt #: 285 total cpu time spent up to now is 81.3 secs Computing kpt #: 286 total cpu time spent up to now is 81.8 secs Computing kpt #: 287 total cpu time spent up to now is 82.4 secs Computing kpt #: 288 total cpu time spent up to now is 82.9 secs Computing kpt #: 289 total cpu time spent up to now is 83.4 secs Computing kpt #: 290 total cpu time spent up to now is 83.8 secs Computing kpt #: 291 total cpu time spent up to now is 84.2 secs Computing kpt #: 292 total cpu time spent up to now is 84.6 secs Computing kpt #: 293 total cpu time spent up to now is 85.1 secs Computing kpt #: 294 total cpu time spent up to now is 85.5 secs Computing kpt #: 295 total cpu time spent up to now is 85.9 secs Computing kpt #: 296 total cpu time spent up to now is 86.4 secs Computing kpt #: 297 total cpu time spent up to now is 86.9 secs Computing kpt #: 298 total cpu time spent up to now is 87.3 secs Computing kpt #: 299 total cpu time spent up to now is 87.9 secs Computing kpt #: 300 total cpu time spent up to now is 88.4 secs Computing kpt #: 301 total cpu time spent up to now is 88.8 secs Computing kpt #: 302 total cpu time spent up to now is 89.0 secs Computing kpt #: 303 total cpu time spent up to now is 89.3 secs Computing kpt #: 304 total cpu time spent up to now is 89.5 secs Computing kpt #: 305 total cpu time spent up to now is 89.7 secs Computing kpt #: 306 total cpu time spent up to now is 89.9 secs Computing kpt #: 307 total cpu time spent up to now is 90.1 secs Computing kpt #: 308 total cpu time spent up to now is 90.3 secs Computing kpt #: 309 total cpu time spent up to now is 90.5 secs Computing kpt #: 310 total cpu time spent up to now is 90.8 secs Computing kpt #: 311 total cpu time spent up to now is 91.0 secs Computing kpt #: 312 total cpu time spent up to now is 91.2 secs Computing kpt #: 313 total cpu time spent up to now is 91.4 secs Computing kpt #: 314 total cpu time spent up to now is 91.7 secs Computing kpt #: 315 total cpu time spent up to now is 91.9 secs Computing kpt #: 316 total cpu time spent up to now is 92.2 secs Computing kpt #: 317 total cpu time spent up to now is 92.4 secs Computing kpt #: 318 total cpu time spent up to now is 92.7 secs Computing kpt #: 319 total cpu time spent up to now is 93.1 secs Computing kpt #: 320 total cpu time spent up to now is 93.4 secs Computing kpt #: 321 total cpu time spent up to now is 93.8 secs Computing kpt #: 322 total cpu time spent up to now is 94.1 secs Computing kpt #: 323 total cpu time spent up to now is 94.4 secs Computing kpt #: 324 total cpu time spent up to now is 94.6 secs Computing kpt #: 325 total cpu time spent up to now is 94.9 secs Computing kpt #: 326 total cpu time spent up to now is 95.1 secs Computing kpt #: 327 total cpu time spent up to now is 95.3 secs Computing kpt #: 328 total cpu time spent up to now is 95.6 secs Computing kpt #: 329 total cpu time spent up to now is 95.8 secs Computing kpt #: 330 total cpu time spent up to now is 96.0 secs Computing kpt #: 331 total cpu time spent up to now is 96.2 secs Computing kpt #: 332 total cpu time spent up to now is 96.5 secs Computing kpt #: 333 total cpu time spent up to now is 96.7 secs Computing kpt #: 334 total cpu time spent up to now is 97.0 secs Computing kpt #: 335 total cpu time spent up to now is 97.3 secs Computing kpt #: 336 total cpu time spent up to now is 97.6 secs Computing kpt #: 337 total cpu time spent up to now is 97.9 secs Computing kpt #: 338 total cpu time spent up to now is 98.2 secs Computing kpt #: 339 total cpu time spent up to now is 98.4 secs Computing kpt #: 340 total cpu time spent up to now is 98.6 secs Computing kpt #: 341 total cpu time spent up to now is 98.8 secs Computing kpt #: 342 total cpu time spent up to now is 99.0 secs Computing kpt #: 343 total cpu time spent up to now is 99.2 secs Computing kpt #: 344 total cpu time spent up to now is 99.5 secs Computing kpt #: 345 total cpu time spent up to now is 99.7 secs Computing kpt #: 346 total cpu time spent up to now is 99.9 secs Computing kpt #: 347 total cpu time spent up to now is 100.2 secs Computing kpt #: 348 total cpu time spent up to now is 100.4 secs Computing kpt #: 349 total cpu time spent up to now is 100.6 secs Computing kpt #: 350 total cpu time spent up to now is 100.9 secs Computing kpt #: 351 total cpu time spent up to now is 101.1 secs Computing kpt #: 352 total cpu time spent up to now is 101.3 secs Computing kpt #: 353 total cpu time spent up to now is 101.6 secs Computing kpt #: 354 total cpu time spent up to now is 101.8 secs Computing kpt #: 355 total cpu time spent up to now is 102.0 secs Computing kpt #: 356 total cpu time spent up to now is 102.3 secs Computing kpt #: 357 total cpu time spent up to now is 102.5 secs Computing kpt #: 358 total cpu time spent up to now is 102.7 secs Computing kpt #: 359 total cpu time spent up to now is 103.0 secs Computing kpt #: 360 total cpu time spent up to now is 103.2 secs Computing kpt #: 361 total cpu time spent up to now is 103.4 secs Computing kpt #: 362 total cpu time spent up to now is 103.7 secs Computing kpt #: 363 total cpu time spent up to now is 103.9 secs Computing kpt #: 364 total cpu time spent up to now is 104.1 secs Computing kpt #: 365 total cpu time spent up to now is 104.5 secs Computing kpt #: 366 total cpu time spent up to now is 104.8 secs Computing kpt #: 367 total cpu time spent up to now is 105.1 secs Computing kpt #: 368 total cpu time spent up to now is 105.5 secs Computing kpt #: 369 total cpu time spent up to now is 105.8 secs Computing kpt #: 370 total cpu time spent up to now is 106.1 secs Computing kpt #: 371 total cpu time spent up to now is 106.4 secs Computing kpt #: 372 total cpu time spent up to now is 106.8 secs Computing kpt #: 373 total cpu time spent up to now is 107.1 secs Computing kpt #: 374 total cpu time spent up to now is 107.4 secs Computing kpt #: 375 total cpu time spent up to now is 107.7 secs Computing kpt #: 376 total cpu time spent up to now is 108.1 secs Computing kpt #: 377 total cpu time spent up to now is 108.4 secs Computing kpt #: 378 total cpu time spent up to now is 108.7 secs Computing kpt #: 379 total cpu time spent up to now is 109.1 secs Computing kpt #: 380 total cpu time spent up to now is 109.5 secs Computing kpt #: 381 total cpu time spent up to now is 110.0 secs Computing kpt #: 382 total cpu time spent up to now is 110.4 secs Computing kpt #: 383 total cpu time spent up to now is 110.8 secs Computing kpt #: 384 total cpu time spent up to now is 111.3 secs Computing kpt #: 385 total cpu time spent up to now is 111.8 secs Computing kpt #: 386 total cpu time spent up to now is 112.2 secs Computing kpt #: 387 total cpu time spent up to now is 112.6 secs Computing kpt #: 388 total cpu time spent up to now is 113.1 secs Computing kpt #: 389 total cpu time spent up to now is 113.5 secs Computing kpt #: 390 total cpu time spent up to now is 113.9 secs ethr = 5.00E-08, avg # of iterations = 35.9 total cpu time spent up to now is 113.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3219 PWs) bands (ev): -5.7774 -5.7774 -4.8435 -4.8435 2.9649 2.9649 5.5834 5.5834 5.6756 5.6756 5.8028 5.8028 6.4000 6.4000 6.4956 6.4956 6.6727 6.6727 7.9220 7.9220 8.7128 8.7128 9.9628 9.9628 10.0259 10.0259 10.1114 10.1114 k = 0.0000 0.0111-0.0000 ( 3225 PWs) bands (ev): -5.7764 -5.7764 -4.8429 -4.8429 2.9660 2.9660 5.5706 5.5706 5.6612 5.6612 5.8209 5.8209 6.3937 6.3937 6.4890 6.4890 6.6801 6.6801 7.9291 7.9291 8.7148 8.7148 9.9659 9.9659 10.0163 10.0163 10.1016 10.1016 k = 0.0000 0.0222-0.0000 ( 3229 PWs) bands (ev): -5.7735 -5.7735 -4.8411 -4.8411 2.9692 2.9692 5.5287 5.5287 5.6414 5.6414 5.8564 5.8564 6.3739 6.3739 6.4710 6.4710 6.7021 6.7021 7.9496 7.9496 8.7208 8.7208 9.9723 9.9723 9.9900 9.9900 10.0783 10.0783 k = 0.0000 0.0333-0.0000 ( 3229 PWs) bands (ev): -5.7687 -5.7687 -4.8380 -4.8380 2.9745 2.9745 5.4632 5.4632 5.6285 5.6285 5.8922 5.8922 6.3387 6.3387 6.4452 6.4452 6.7377 6.7377 7.9820 7.9820 8.7308 8.7308 9.9375 9.9375 9.9899 9.9899 10.0533 10.0533 k = 0.0000 0.0444-0.0000 ( 3223 PWs) bands (ev): -5.7620 -5.7620 -4.8337 -4.8337 2.9820 2.9820 5.3848 5.3848 5.6181 5.6181 5.9235 5.9235 6.2870 6.2870 6.4153 6.4153 6.7853 6.7853 8.0241 8.0241 8.7446 8.7446 9.8803 9.8803 9.9846 9.9846 10.0482 10.0482 k = 0.0000 0.0556-0.0000 ( 3215 PWs) bands (ev): -5.7534 -5.7534 -4.8282 -4.8282 2.9916 2.9916 5.2989 5.2989 5.6074 5.6074 5.9496 5.9496 6.2205 6.2205 6.3824 6.3824 6.8429 6.8429 8.0735 8.0735 8.7620 8.7620 9.8176 9.8176 9.9535 9.9535 10.0726 10.0726 k = 0.0000 0.0667-0.0000 ( 3213 PWs) bands (ev): -5.7429 -5.7429 -4.8216 -4.8216 3.0033 3.0033 5.2082 5.2082 5.5955 5.5955 5.9704 5.9704 6.1425 6.1425 6.3464 6.3464 6.9088 6.9088 8.1281 8.1281 8.7830 8.7830 9.7537 9.7537 9.9130 9.9130 10.1099 10.1099 k = 0.0000 0.0778-0.0000 ( 3219 PWs) bands (ev): -5.7305 -5.7305 -4.8139 -4.8139 3.0170 3.0170 5.1139 5.1139 5.5821 5.5821 5.9845 5.9845 6.0579 6.0579 6.3069 6.3069 6.9813 6.9813 8.1859 8.1859 8.8073 8.8073 9.6910 9.6910 9.8686 9.8686 10.1545 10.1545 k = 0.0000 0.0889-0.0000 ( 3219 PWs) bands (ev): -5.7163 -5.7163 -4.8051 -4.8051 3.0329 3.0329 5.0170 5.0170 5.5669 5.5669 5.9495 5.9495 6.0115 6.0115 6.2642 6.2642 7.0588 7.0588 8.2455 8.2455 8.8348 8.8348 9.6308 9.6308 9.8222 9.8222 10.2048 10.2048 k = 0.0000 0.1000-0.0000 ( 3223 PWs) bands (ev): -5.7004 -5.7004 -4.7952 -4.7952 3.0507 3.0507 4.9183 4.9183 5.5500 5.5500 5.8535 5.8535 6.0177 6.0177 6.2185 6.2185 7.1403 7.1403 8.3054 8.3054 8.8655 8.8655 9.5739 9.5739 9.7750 9.7750 10.2599 10.2599 k = 0.0000 0.1111-0.0000 ( 3223 PWs) bands (ev): -5.6827 -5.6827 -4.7844 -4.7844 3.0706 3.0706 4.8183 4.8183 5.5314 5.5314 5.7495 5.7495 6.0246 6.0246 6.1703 6.1703 7.2250 7.2250 8.3646 8.3646 8.8994 8.8994 9.5210 9.5210 9.7280 9.7280 10.3186 10.3186 k = 0.0000 0.1222-0.0000 ( 3219 PWs) bands (ev): -5.6632 -5.6632 -4.7727 -4.7727 3.0925 3.0925 4.7174 4.7174 5.5109 5.5109 5.6418 5.6418 6.0287 6.0287 6.1207 6.1207 7.3121 7.3121 8.4220 8.4220 8.9367 8.9367 9.4724 9.4724 9.6818 9.6818 10.3800 10.3800 k = 0.0000 0.1333-0.0000 ( 3217 PWs) bands (ev): -5.6421 -5.6421 -4.7601 -4.7601 3.1163 3.1163 4.6161 4.6161 5.4886 5.4886 5.5318 5.5318 6.0258 6.0258 6.0741 6.0741 7.4011 7.4011 8.4766 8.4766 8.9777 8.9777 9.4283 9.4283 9.6373 9.6373 10.4422 10.4422 k = 0.0000 0.1444-0.0000 ( 3217 PWs) bands (ev): -5.6194 -5.6194 -4.7467 -4.7467 3.1420 3.1420 4.5147 4.5147 5.4188 5.4188 5.4660 5.4660 5.9970 5.9970 6.0494 6.0494 7.4917 7.4917 8.5274 8.5274 9.0229 9.0229 9.3890 9.3890 9.5951 9.5951 10.4993 10.4993 k = 0.0000 0.1556-0.0000 ( 3217 PWs) bands (ev): -5.5951 -5.5951 -4.7327 -4.7327 3.1696 3.1696 4.4136 4.4136 5.3057 5.3057 5.4407 5.4407 5.9462 5.9462 6.0432 6.0432 7.5835 7.5835 8.5736 8.5736 9.0729 9.0729 9.3545 9.3545 9.5558 9.5558 10.5218 10.5218 k = 0.0000 0.1667-0.0000 ( 3225 PWs) bands (ev): -5.5693 -5.5693 -4.7180 -4.7180 3.1990 3.1990 4.3130 4.3130 5.1918 5.1918 5.4142 5.4142 5.8907 5.8907 6.0384 6.0384 7.6761 7.6761 8.6143 8.6143 9.1278 9.1278 9.3250 9.3250 9.5199 9.5199 10.5091 10.5091 k = 0.0000 0.1778-0.0000 ( 3223 PWs) bands (ev): -5.5420 -5.5420 -4.7028 -4.7028 3.2302 3.2302 4.2132 4.2132 5.0776 5.0776 5.3866 5.3866 5.8338 5.8338 6.0319 6.0319 7.7694 7.7694 8.6494 8.6494 9.1878 9.1878 9.3006 9.3006 9.4882 9.4882 10.4881 10.4881 k = 0.0000 0.1889-0.0000 ( 3223 PWs) bands (ev): -5.5134 -5.5134 -4.6873 -4.6873 3.2631 3.2631 4.1146 4.1146 4.9636 4.9636 5.3580 5.3580 5.7763 5.7763 6.0230 6.0230 7.8631 7.8631 8.6787 8.6787 9.2505 9.2505 9.2833 9.2833 9.4614 9.4614 10.4645 10.4645 k = 0.0000 0.2000-0.0000 ( 3215 PWs) bands (ev): -5.4835 -5.4835 -4.6714 -4.6714 3.2977 3.2977 4.0174 4.0174 4.8502 4.8502 5.3284 5.3284 5.7188 5.7188 6.0113 6.0113 7.9568 7.9568 8.7024 8.7024 9.2629 9.2629 9.3236 9.3236 9.4417 9.4417 10.4397 10.4397 k = 0.0000 0.2111-0.0000 ( 3209 PWs) bands (ev): -5.4523 -5.4523 -4.6553 -4.6553 3.3338 3.3338 3.9218 3.9218 4.7376 4.7376 5.2980 5.2980 5.6616 5.6616 5.9966 5.9966 8.0502 8.0502 8.7211 8.7211 9.2535 9.2535 9.3787 9.3787 9.4435 9.4435 10.4146 10.4146 k = 0.0000 0.2222-0.0000 ( 3209 PWs) bands (ev): -5.4201 -5.4201 -4.6391 -4.6391 3.3714 3.3714 3.8282 3.8282 4.6262 4.6262 5.2671 5.2671 5.6049 5.6049 5.9788 5.9788 8.1430 8.1430 8.7353 8.7353 9.2480 9.2480 9.3877 9.3877 9.5013 9.5013 10.3903 10.3903 k = 0.0000 0.2333-0.0000 ( 3205 PWs) bands (ev): -5.3867 -5.3867 -4.6230 -4.6230 3.4102 3.4102 3.7367 3.7367 4.5165 4.5165 5.2358 5.2358 5.5490 5.5490 5.9579 5.9579 8.2347 8.2347 8.7457 8.7457 9.2469 9.2469 9.3823 9.3823 9.5824 9.5824 10.3677 10.3677 k = 0.0000 0.2444-0.0000 ( 3205 PWs) bands (ev): -5.3524 -5.3524 -4.6070 -4.6070 3.4503 3.4503 3.6476 3.6476 4.4086 4.4086 5.2042 5.2042 5.4942 5.4942 5.9336 5.9336 8.3249 8.3249 8.7528 8.7528 9.2501 9.2501 9.3782 9.3782 9.6700 9.6700 10.3479 10.3479 k = 0.0000 0.2556-0.0000 ( 3211 PWs) bands (ev): -5.3173 -5.3173 -4.5914 -4.5914 3.4911 3.4911 3.5612 3.5612 4.3033 4.3033 5.1726 5.1726 5.4405 5.4405 5.9061 5.9061 8.4129 8.4129 8.7572 8.7572 9.2575 9.2575 9.3772 9.3772 9.7614 9.7614 10.3323 10.3323 k = 0.0000 0.2667-0.0000 ( 3203 PWs) bands (ev): -5.2814 -5.2814 -4.5761 -4.5761 3.4776 3.4776 3.5323 3.5323 4.2011 4.2011 5.1412 5.1412 5.3882 5.3882 5.8754 5.8754 8.4983 8.4983 8.7595 8.7595 9.2690 9.2690 9.3791 9.3791 9.8554 9.8554 10.3222 10.3222 k = 0.0000 0.2778-0.0000 ( 3203 PWs) bands (ev): -5.2448 -5.2448 -4.5615 -4.5615 3.3972 3.3972 3.5728 3.5728 4.1031 4.1031 5.1100 5.1100 5.3374 5.3374 5.8415 5.8415 8.5805 8.5805 8.7603 8.7603 9.2844 9.2844 9.3833 9.3833 9.9511 9.9511 10.3192 10.3192 k = 0.0000 0.2889-0.0000 ( 3217 PWs) bands (ev): -5.2078 -5.2078 -4.5476 -4.5476 3.3202 3.3202 3.6104 3.6104 4.0118 4.0118 5.0794 5.0794 5.2882 5.2882 5.8045 5.8045 8.6586 8.6586 8.7600 8.7600 9.3035 9.3035 9.3890 9.3890 10.0475 10.0475 10.3250 10.3250 k = 0.0000 0.3000-0.0000 ( 3209 PWs) bands (ev): -5.1703 -5.1703 -4.5345 -4.5345 3.2467 3.2467 3.6395 3.6395 3.9329 3.9329 5.0494 5.0494 5.2408 5.2408 5.7646 5.7646 8.7306 8.7306 8.7608 8.7608 9.3258 9.3258 9.3956 9.3956 10.1435 10.1435 10.3412 10.3412 k = 0.0000 0.3111-0.0000 ( 3209 PWs) bands (ev): -5.1325 -5.1325 -4.5224 -4.5224 3.1771 3.1771 3.6461 3.6461 3.8806 3.8806 5.0202 5.0202 5.1954 5.1954 5.7220 5.7220 8.7541 8.7541 8.8046 8.8046 9.3507 9.3507 9.4030 9.4030 10.2376 10.2376 10.3689 10.3689 k = 0.0000 0.3222-0.0000 ( 3213 PWs) bands (ev): -5.0945 -5.0945 -4.5114 -4.5114 3.1114 3.1114 3.6135 3.6135 3.8716 3.8716 4.9920 4.9920 5.1518 5.1518 5.6767 5.6767 8.7531 8.7531 8.8671 8.8671 9.3759 9.3759 9.4135 9.4135 10.3277 10.3277 10.4092 10.4092 k = 0.0000 0.3333-0.0000 ( 3207 PWs) bands (ev): -5.0566 -5.0566 -4.5017 -4.5017 3.0499 3.0499 3.5513 3.5513 3.8965 3.8965 4.9650 4.9650 5.1104 5.1104 5.6290 5.6290 8.7516 8.7516 8.9235 8.9235 9.3957 9.3957 9.4333 9.4333 10.4112 10.4112 10.4626 10.4626 k = 0.0000 0.3444-0.0000 ( 3205 PWs) bands (ev): -5.0187 -5.0187 -4.4935 -4.4935 2.9929 2.9929 3.4779 3.4779 3.9372 3.9372 4.9392 4.9392 5.0711 5.0711 5.5792 5.5792 8.7504 8.7504 8.9717 8.9717 9.4100 9.4100 9.4643 9.4643 10.4864 10.4864 10.5274 10.5274 k = 0.0000 0.3556-0.0000 ( 3205 PWs) bands (ev): -4.9810 -4.9810 -4.4867 -4.4867 2.9404 2.9404 3.4021 3.4021 3.9848 3.9848 4.9149 4.9149 5.0341 5.0341 5.5273 5.5273 8.7498 8.7498 9.0098 9.0098 9.4259 9.4259 9.5018 9.5018 10.5542 10.5542 10.5984 10.5984 k = 0.0000 0.3667-0.0000 ( 3203 PWs) bands (ev): -4.9438 -4.9438 -4.4816 -4.4816 2.8928 2.8928 3.3271 3.3271 4.0363 4.0363 4.8921 4.8921 4.9993 4.9993 5.4736 5.4736 8.7501 8.7501 9.0362 9.0362 9.4486 9.4486 9.5431 9.5431 10.6099 10.6099 10.6755 10.6755 k = 0.0000 0.3778-0.0000 ( 3207 PWs) bands (ev): -4.9071 -4.9071 -4.4783 -4.4783 2.8500 2.8500 3.2545 3.2545 4.0901 4.0901 4.8710 4.8710 4.9668 4.9668 5.4183 5.4183 8.7516 8.7516 9.0502 9.0502 9.4801 9.4801 9.5875 9.5875 10.6468 10.6468 10.7603 10.7603 k = 0.0000 0.3889-0.0000 ( 3209 PWs) bands (ev): -4.8710 -4.8710 -4.4769 -4.4769 2.8123 2.8123 3.1851 3.1851 4.1458 4.1458 4.8516 4.8516 4.9367 4.9367 5.3616 5.3616 8.7543 8.7543 9.0530 9.0530 9.5208 9.5208 9.6346 9.6346 10.6631 10.6631 10.8157 10.8157 k = 0.0000 0.4000-0.0000 ( 3203 PWs) bands (ev): -4.8358 -4.8358 -4.4774 -4.4774 2.7798 2.7798 3.1193 3.1193 4.2028 4.2028 4.8341 4.8341 4.9091 4.9091 5.3037 5.3037 8.7584 8.7584 9.0468 9.0468 9.5693 9.5693 9.6840 9.6840 10.6593 10.6593 10.7625 10.7625 k = 0.0000 0.4111-0.0000 ( 3209 PWs) bands (ev): -4.8015 -4.8015 -4.4799 -4.4799 2.7526 2.7526 3.0576 3.0576 4.2609 4.2609 4.8186 4.8186 4.8839 4.8839 5.2446 5.2446 8.7640 8.7640 9.0341 9.0341 9.6240 9.6240 9.7356 9.7356 10.6378 10.6378 10.7063 10.7063 k = 0.0000 0.4222-0.0000 ( 3215 PWs) bands (ev): -4.7683 -4.7683 -4.4846 -4.4846 2.7308 2.7308 3.0001 3.0001 4.3199 4.3199 4.8052 4.8052 4.8611 4.8611 5.1847 5.1847 8.7712 8.7712 9.0169 9.0169 9.6834 9.6834 9.7892 9.7892 10.6017 10.6017 10.6483 10.6483 k = 0.0000 0.4333-0.0000 ( 3211 PWs) bands (ev): -4.7364 -4.7364 -4.4914 -4.4914 2.7145 2.7145 2.9472 2.9472 4.3797 4.3797 4.7939 4.7939 4.8408 4.8408 5.1240 5.1240 8.7800 8.7800 8.9970 8.9970 9.7463 9.7463 9.8445 9.8445 10.5545 10.5545 10.5888 10.5888 k = 0.0000 0.4444-0.0000 ( 3205 PWs) bands (ev): -4.7058 -4.7058 -4.5004 -4.5004 2.7037 2.7037 2.8989 2.8989 4.4402 4.4402 4.7848 4.7848 4.8231 4.8231 5.0628 5.0628 8.7906 8.7906 8.9755 8.9755 9.8119 9.8119 9.9014 9.9014 10.4994 10.4994 10.5279 10.5279 k = 0.0000 0.4556-0.0000 ( 3214 PWs) bands (ev): -4.6768 -4.6768 -4.5116 -4.5116 2.6985 2.6985 2.8555 2.8555 4.5012 4.5012 4.7781 4.7781 4.8077 4.8077 5.0012 5.0012 8.8029 8.8029 8.9533 8.9533 9.8794 9.8794 9.9595 9.9595 10.4391 10.4391 10.4658 10.4658 k = 0.0000 0.4667-0.0000 ( 3216 PWs) bands (ev): -4.6494 -4.6494 -4.5250 -4.5250 2.6989 2.6989 2.8172 2.8172 4.5626 4.5626 4.7737 4.7737 4.7948 4.7948 4.9393 4.9393 8.8168 8.8168 8.9311 8.9311 9.9482 9.9482 10.0185 10.0185 10.3754 10.3754 10.4028 10.4028 k = 0.0000 0.4778-0.0000 ( 3218 PWs) bands (ev): -4.6237 -4.6237 -4.5406 -4.5406 2.7049 2.7049 2.7840 2.7840 4.6242 4.6242 4.7718 4.7718 4.7839 4.7839 4.8776 4.8776 8.8325 8.8325 8.9092 8.9092 10.0175 10.0175 10.0775 10.0775 10.3101 10.3101 10.3401 10.3401 k = 0.0000 0.4889-0.0000 ( 3220 PWs) bands (ev): -4.5999 -4.5999 -4.5583 -4.5583 2.7165 2.7165 2.7561 2.7561 4.6855 4.6855 4.7724 4.7724 4.7741 4.7741 4.8179 4.8179 8.8496 8.8496 8.8882 8.8882 10.0856 10.0856 10.1323 10.1323 10.2480 10.2480 10.2792 10.2792 k = 0.0000 0.5000-0.0000 ( 3224 PWs) bands (ev): -4.5781 -4.5781 -4.5781 -4.5781 2.7336 2.7336 2.7336 2.7336 4.7437 4.7437 4.7437 4.7437 4.7800 4.7800 4.7800 4.7800 8.8683 8.8683 8.8683 8.8683 10.1432 10.1432 10.1432 10.1432 10.2293 10.2293 10.2293 10.2293 k = 0.0000 0.5000-0.0000 ( 3224 PWs) bands (ev): -4.5781 -4.5781 -4.5781 -4.5781 2.7336 2.7336 2.7336 2.7336 4.7437 4.7437 4.7437 4.7437 4.7800 4.7800 4.7800 4.7800 8.8683 8.8683 8.8683 8.8683 10.1432 10.1432 10.1432 10.1432 10.2293 10.2293 10.2293 10.2293 k = 0.0111 0.5000-0.0000 ( 3216 PWs) bands (ev): -4.5781 -4.5781 -4.5781 -4.5781 2.7340 2.7340 2.7355 2.7355 4.7057 4.7057 4.7321 4.7321 4.7915 4.7915 4.8182 4.8182 8.8642 8.8642 8.8690 8.8690 10.0532 10.0532 10.1254 10.1254 10.2510 10.2510 10.3210 10.3210 k = 0.0222 0.5000-0.0000 ( 3220 PWs) bands (ev): -4.5781 -4.5781 -4.5781 -4.5781 2.7367 2.7367 2.7397 2.7397 4.6655 4.6655 4.6927 4.6927 4.8312 4.8312 4.8589 4.8589 8.8567 8.8567 8.8662 8.8662 9.9631 9.9631 10.0385 10.0385 10.3475 10.3475 10.4186 10.4186 k = 0.0333 0.5000-0.0000 ( 3216 PWs) bands (ev): -4.5781 -4.5781 -4.5780 -4.5780 2.7417 2.7417 2.7463 2.7463 4.6254 4.6254 4.6527 4.6527 4.8716 4.8716 4.8997 4.8997 8.8453 8.8453 8.8594 8.8594 9.8774 9.8774 9.9546 9.9546 10.4471 10.4471 10.5179 10.5179 k = 0.0444 0.5000-0.0000 ( 3204 PWs) bands (ev): -4.5781 -4.5781 -4.5780 -4.5780 2.7490 2.7490 2.7551 2.7551 4.5860 4.5860 4.6133 4.6133 4.9116 4.9116 4.9400 4.9400 8.8294 8.8294 8.8478 8.8478 9.7976 9.7976 9.8764 9.8764 10.5476 10.5476 10.6181 10.6181 k = 0.0556 0.5000-0.0000 ( 3196 PWs) bands (ev): -4.5781 -4.5781 -4.5780 -4.5780 2.7584 2.7584 2.7660 2.7660 4.5475 4.5475 4.5747 4.5747 4.9511 4.9511 4.9797 4.9797 8.8083 8.8083 8.8307 8.8307 9.7253 9.7253 9.8053 9.8053 10.6481 10.6481 10.7185 10.7185 k = 0.0667 0.5000-0.0000 ( 3190 PWs) bands (ev): -4.5780 -4.5780 -4.5779 -4.5779 2.7699 2.7699 2.7790 2.7790 4.5101 4.5101 4.5373 4.5373 4.9897 4.9897 5.0186 5.0186 8.7812 8.7812 8.8068 8.8068 9.6620 9.6620 9.7427 9.7427 10.7479 10.7479 10.8183 10.8183 k = 0.0778 0.5000-0.0000 ( 3186 PWs) bands (ev): -4.5780 -4.5780 -4.5779 -4.5779 2.7834 2.7834 2.7939 2.7939 4.4740 4.4740 4.5012 4.5012 5.0273 5.0273 5.0564 5.0564 8.7475 8.7475 8.7754 8.7754 9.6089 9.6089 9.6896 9.6896 10.8465 10.8465 10.9171 10.9171 k = 0.0889 0.5000-0.0000 ( 3194 PWs) bands (ev): -4.5780 -4.5780 -4.5779 -4.5779 2.7987 2.7987 2.8106 2.8106 4.4395 4.4395 4.4667 4.4667 5.0636 5.0636 5.0929 5.0929 8.7068 8.7068 8.7359 8.7359 9.5669 9.5669 9.6466 9.6466 10.9434 10.9434 11.0142 11.0142 k = 0.1000 0.5000-0.0000 ( 3194 PWs) bands (ev): -4.5780 -4.5780 -4.5778 -4.5778 2.8156 2.8156 2.8290 2.8290 4.4067 4.4067 4.4340 4.4340 5.0985 5.0985 5.1280 5.1280 8.6594 8.6594 8.6886 8.6886 9.5362 9.5362 9.6138 9.6138 11.0377 11.0377 11.1090 11.1090 k = 0.1111 0.5000-0.0000 ( 3190 PWs) bands (ev): -4.5780 -4.5780 -4.5778 -4.5778 2.8340 2.8340 2.8488 2.8488 4.3759 4.3759 4.4032 4.4032 5.1318 5.1318 5.1615 5.1615 8.6059 8.6059 8.6342 8.6342 9.5162 9.5162 9.5908 9.5908 11.1290 11.1290 11.2007 11.2007 k = 0.1222 0.5000-0.0000 ( 3186 PWs) bands (ev): -4.5780 -4.5780 -4.5778 -4.5778 2.8537 2.8537 2.8698 2.8698 4.3473 4.3473 4.3747 4.3747 5.1632 5.1632 5.1932 5.1932 8.5472 8.5472 8.5740 8.5740 9.5057 9.5057 9.5770 9.5770 11.2164 11.2164 11.2887 11.2887 k = 0.1333 0.5000-0.0000 ( 3188 PWs) bands (ev): -4.5780 -4.5780 -4.5778 -4.5778 2.8744 2.8744 2.8918 2.8918 4.3212 4.3212 4.3485 4.3485 5.1927 5.1927 5.2229 5.2229 8.4846 8.4846 8.5096 8.5096 9.5037 9.5037 9.5714 9.5714 11.2990 11.2990 11.3718 11.3718 k = 0.1444 0.5000-0.0000 ( 3186 PWs) bands (ev): -4.5780 -4.5780 -4.5778 -4.5778 2.8960 2.8960 2.9146 2.9146 4.2977 4.2977 4.3250 4.3250 5.2201 5.2201 5.2505 5.2505 8.4193 8.4193 8.4424 8.4424 9.5087 9.5087 9.5728 9.5728 11.3756 11.3756 11.4489 11.4489 k = 0.1556 0.5000-0.0000 ( 3186 PWs) bands (ev): -4.5781 -4.5781 -4.5778 -4.5778 2.9181 2.9181 2.9378 2.9378 4.2770 4.2770 4.3043 4.3043 5.2453 5.2453 5.2758 5.2758 8.3525 8.3525 8.3739 8.3739 9.5197 9.5197 9.5803 9.5803 11.4448 11.4448 11.5181 11.5181 k = 0.1667 0.5000-0.0000 ( 3192 PWs) bands (ev): -4.5781 -4.5781 -4.5779 -4.5779 2.9405 2.9405 2.9612 2.9612 4.2594 4.2594 4.2865 4.2865 5.2679 5.2679 5.2986 5.2986 8.2854 8.2854 8.3051 8.3051 9.5356 9.5356 9.5930 9.5930 11.5051 11.5051 11.5770 11.5770 k = 0.1778 0.5000-0.0000 ( 3198 PWs) bands (ev): -4.5782 -4.5782 -4.5779 -4.5779 2.9630 2.9630 2.9845 2.9845 4.2449 4.2449 4.2719 4.2719 5.2881 5.2881 5.3188 5.3188 8.2188 8.2188 8.2371 8.2371 9.5557 9.5557 9.6100 9.6100 11.5552 11.5552 11.6238 11.6238 k = 0.1889 0.5000-0.0000 ( 3198 PWs) bands (ev): -4.5783 -4.5783 -4.5780 -4.5780 2.9853 2.9853 3.0076 3.0076 4.2338 4.2338 4.2606 4.2606 5.3055 5.3055 5.3363 5.3363 8.1537 8.1537 8.1707 8.1707 9.5792 9.5792 9.6308 9.6308 11.5947 11.5947 11.6582 11.6582 k = 0.2000 0.5000-0.0000 ( 3202 PWs) bands (ev): -4.5784 -4.5784 -4.5781 -4.5781 3.0071 3.0071 3.0299 3.0299 4.2262 4.2262 4.2527 4.2527 5.3201 5.3201 5.3509 5.3509 8.0906 8.0906 8.1065 8.1065 9.6057 9.6057 9.6547 9.6547 11.6252 11.6252 11.6830 11.6830 k = 0.2111 0.5000-0.0000 ( 3202 PWs) bands (ev): -4.5786 -4.5786 -4.5783 -4.5783 3.0283 3.0283 3.0515 3.0515 4.2221 4.2221 4.2481 4.2481 5.3319 5.3319 5.3626 5.3626 8.0303 8.0303 8.0452 8.0452 9.6345 9.6345 9.6811 9.6811 11.6489 11.6489 11.7015 11.7015 k = 0.2222 0.5000-0.0000 ( 3202 PWs) bands (ev): -4.5787 -4.5787 -4.5784 -4.5784 3.0486 3.0486 3.0720 3.0720 4.2215 4.2215 4.2470 4.2470 5.3407 5.3407 5.3713 5.3713 7.9732 7.9732 7.9873 7.9873 9.6653 9.6653 9.7098 9.7098 11.6684 11.6684 11.7166 11.7166 k = 0.2333 0.5000-0.0000 ( 3206 PWs) bands (ev): -4.5789 -4.5789 -4.5786 -4.5786 3.0679 3.0679 3.0913 3.0913 4.2244 4.2244 4.2492 4.2492 5.3465 5.3465 5.3769 5.3769 7.9197 7.9197 7.9331 7.9331 9.6978 9.6978 9.7402 9.7402 11.6856 11.6856 11.7302 11.7302 k = 0.2444 0.5000-0.0000 ( 3210 PWs) bands (ev): -4.5792 -4.5792 -4.5788 -4.5788 3.0861 3.0861 3.1093 3.1093 4.2307 4.2307 4.2547 4.2547 5.3492 5.3492 5.3795 5.3795 7.8703 7.8703 7.8831 7.8831 9.7314 9.7314 9.7719 9.7719 11.7019 11.7019 11.7433 11.7433 k = 0.2556 0.5000-0.0000 ( 3210 PWs) bands (ev): -4.5794 -4.5794 -4.5791 -4.5791 3.1031 3.1031 3.1260 3.1260 4.2401 4.2401 4.2633 4.2633 5.3490 5.3490 5.3789 5.3789 7.8253 7.8253 7.8374 7.8374 9.7660 9.7660 9.8045 9.8045 11.7183 11.7183 11.7568 11.7568 k = 0.2667 0.5000-0.0000 ( 3206 PWs) bands (ev): -4.5797 -4.5797 -4.5794 -4.5794 3.1189 3.1189 3.1413 3.1413 4.2523 4.2523 4.2746 4.2746 5.3458 5.3458 5.3754 5.3754 7.7848 7.7848 7.7964 7.7964 9.8010 9.8010 9.8377 9.8377 11.7353 11.7353 11.7711 11.7711 k = 0.2778 0.5000-0.0000 ( 3198 PWs) bands (ev): -4.5800 -4.5800 -4.5796 -4.5796 3.1336 3.1336 3.1553 3.1553 4.2672 4.2672 4.2885 4.2885 5.3398 5.3398 5.3689 5.3689 7.7491 7.7491 7.7601 7.7601 9.8363 9.8363 9.8711 9.8711 11.7537 11.7537 11.7867 11.7867 k = 0.2889 0.5000-0.0000 ( 3198 PWs) bands (ev): -4.5803 -4.5803 -4.5800 -4.5800 3.1472 3.1472 3.1681 3.1681 4.2843 4.2843 4.3046 4.3046 5.3311 5.3311 5.3597 5.3597 7.7182 7.7182 7.7286 7.7286 9.8713 9.8713 9.9043 9.9043 11.7737 11.7737 11.8038 11.8038 k = 0.3000 0.5000-0.0000 ( 3190 PWs) bands (ev): -4.5806 -4.5806 -4.5803 -4.5803 3.1597 3.1597 3.1797 3.1797 4.3031 4.3031 4.3224 4.3224 5.3198 5.3198 5.3478 5.3478 7.6922 7.6922 7.7020 7.7020 9.9059 9.9059 9.9370 9.9370 11.7957 11.7957 11.8229 11.8229 k = 0.3111 0.5000-0.0000 ( 3192 PWs) bands (ev): -4.5809 -4.5809 -4.5806 -4.5806 3.1713 3.1713 3.1904 3.1904 4.3234 4.3234 4.3417 4.3417 5.3063 5.3063 5.3337 5.3337 7.6709 7.6709 7.6802 7.6802 9.9395 9.9395 9.9688 9.9688 11.8200 11.8200 11.8440 11.8440 k = 0.3222 0.5000-0.0000 ( 3188 PWs) bands (ev): -4.5813 -4.5813 -4.5810 -4.5810 3.1821 3.1821 3.2001 3.2001 4.3447 4.3447 4.3621 4.3621 5.2908 5.2908 5.3174 5.3174 7.6543 7.6543 7.6630 7.6630 9.9720 9.9720 9.9993 9.9993 11.8468 11.8468 11.8675 11.8675 k = 0.3333 0.5000-0.0000 ( 3188 PWs) bands (ev): -4.5817 -4.5817 -4.5814 -4.5814 3.1922 3.1922 3.2091 3.2091 4.3665 4.3665 4.3830 4.3830 5.2736 5.2736 5.2994 5.2994 7.6421 7.6421 7.6502 7.6502 10.0029 10.0029 10.0283 10.0283 11.8764 11.8764 11.8935 11.8935 k = 0.3444 0.5000-0.0000 ( 3188 PWs) bands (ev): -4.5820 -4.5820 -4.5817 -4.5817 3.2017 3.2017 3.2175 3.2175 4.3886 4.3886 4.4042 4.4042 5.2550 5.2550 5.2800 5.2800 7.6340 7.6340 7.6415 7.6415 10.0319 10.0319 10.0553 10.0553 11.9090 11.9090 11.9222 11.9222 k = 0.3556 0.5000-0.0000 ( 3184 PWs) bands (ev): -4.5824 -4.5824 -4.5821 -4.5821 3.2106 3.2106 3.2253 3.2253 4.4105 4.4105 4.4253 4.4253 5.2355 5.2355 5.2595 5.2595 7.6298 7.6298 7.6367 7.6367 10.0589 10.0589 10.0802 10.0802 11.9446 11.9447 11.9539 11.9539 k = 0.3667 0.5000-0.0000 ( 3184 PWs) bands (ev): -4.5827 -4.5827 -4.5825 -4.5825 3.2190 3.2190 3.2325 3.2325 4.4319 4.4319 4.4459 4.4459 5.2154 5.2154 5.2384 5.2384 7.6289 7.6289 7.6351 7.6351 10.0835 10.0835 10.1028 10.1028 11.9836 11.9836 11.9888 11.9888 k = 0.3778 0.5000-0.0000 ( 3176 PWs) bands (ev): -4.5831 -4.5831 -4.5829 -4.5829 3.2269 3.2269 3.2393 3.2393 4.4526 4.4526 4.4658 4.4658 5.1951 5.1951 5.2170 5.2170 7.6309 7.6309 7.6366 7.6366 10.1055 10.1055 10.1229 10.1229 12.0259 12.0259 12.0268 12.0268 k = 0.3889 0.5000-0.0000 ( 3180 PWs) bands (ev): -4.5834 -4.5834 -4.5832 -4.5832 3.2344 3.2344 3.2457 3.2457 4.4723 4.4723 4.4847 4.4847 5.1750 5.1750 5.1957 5.1957 7.6354 7.6354 7.6404 7.6404 10.1250 10.1250 10.1404 10.1404 12.0682 12.0682 12.0716 12.0716 k = 0.4000 0.5000-0.0000 ( 3178 PWs) bands (ev): -4.5837 -4.5837 -4.5835 -4.5835 3.2414 3.2414 3.2515 3.2515 4.4907 4.4907 4.5024 4.5024 5.1555 5.1555 5.1748 5.1748 7.6417 7.6417 7.6462 7.6462 10.1419 10.1419 10.1553 10.1553 12.1129 12.1129 12.1206 12.1206 k = 0.4111 0.5000-0.0000 ( 3178 PWs) bands (ev): -4.5840 -4.5840 -4.5838 -4.5838 3.2479 3.2479 3.2569 3.2569 4.5077 4.5077 4.5185 4.5185 5.1369 5.1369 5.1548 5.1548 7.6494 7.6494 7.6533 7.6533 10.1562 10.1562 10.1678 10.1678 12.1609 12.1609 12.1728 12.1728 k = 0.4222 0.5000-0.0000 ( 3178 PWs) bands (ev): -4.5843 -4.5843 -4.5841 -4.5841 3.2539 3.2539 3.2618 3.2618 4.5231 4.5231 4.5331 4.5331 5.1198 5.1198 5.1361 5.1361 7.6578 7.6578 7.6612 7.6612 10.1681 10.1681 10.1779 10.1779 12.2120 12.2120 12.2279 12.2279 k = 0.4333 0.5000-0.0000 ( 3182 PWs) bands (ev): -4.5845 -4.5845 -4.5844 -4.5844 3.2594 3.2594 3.2661 3.2661 4.5369 4.5369 4.5458 4.5458 5.1044 5.1044 5.1189 5.1189 7.6665 7.6665 7.6693 7.6693 10.1777 10.1777 10.1859 10.1859 12.2658 12.2658 12.2854 12.2855 k = 0.4444 0.5000-0.0000 ( 3182 PWs) bands (ev): -4.5847 -4.5847 -4.5846 -4.5846 3.2642 3.2642 3.2698 3.2698 4.5488 4.5488 4.5566 4.5566 5.0910 5.0910 5.1035 5.1035 7.6749 7.6749 7.6772 7.6772 10.1854 10.1854 10.1919 10.1919 12.3216 12.3216 12.3442 12.3442 k = 0.4556 0.5000-0.0000 ( 3182 PWs) bands (ev): -4.5849 -4.5849 -4.5848 -4.5848 3.2683 3.2683 3.2729 3.2729 4.5589 4.5589 4.5654 4.5654 5.0799 5.0799 5.0902 5.0902 7.6826 7.6826 7.6844 7.6844 10.1912 10.1912 10.1963 10.1963 12.3778 12.3778 12.4018 12.4018 k = 0.4667 0.5000-0.0000 ( 3186 PWs) bands (ev): -4.5850 -4.5850 -4.5850 -4.5850 3.2718 3.2718 3.2752 3.2752 4.5671 4.5671 4.5721 4.5721 5.0714 5.0714 5.0793 5.0793 7.6891 7.6891 7.6904 7.6904 10.1956 10.1956 10.1993 10.1993 12.4310 12.4310 12.4528 12.4528 k = 0.4778 0.5000-0.0000 ( 3188 PWs) bands (ev): -4.5851 -4.5851 -4.5851 -4.5851 3.2744 3.2744 3.2767 3.2767 4.5732 4.5732 4.5767 4.5767 5.0655 5.0655 5.0709 5.0709 7.6940 7.6940 7.6949 7.6949 10.1987 10.1987 10.2011 10.2011 12.4742 12.4742 12.4888 12.4888 k = 0.4889 0.5000-0.0000 ( 3196 PWs) bands (ev): -4.5852 -4.5852 -4.5852 -4.5852 3.2762 3.2762 3.2774 3.2774 4.5773 4.5773 4.5790 4.5790 5.0626 5.0626 5.0653 5.0653 7.6972 7.6972 7.6976 7.6976 10.2007 10.2007 10.2019 10.2019 12.5003 12.5004 12.5065 12.5065 k = 0.5000 0.5000-0.0000 ( 3196 PWs) bands (ev): -4.5852 -4.5852 -4.5852 -4.5852 3.2772 3.2772 3.2772 3.2772 4.5792 4.5792 4.5792 4.5792 5.0625 5.0625 5.0625 5.0625 7.6984 7.6984 7.6984 7.6984 10.2017 10.2017 10.2017 10.2017 12.5100 12.5100 12.5100 12.5100 k = 0.5000 0.5000-0.0000 ( 3196 PWs) bands (ev): -4.5852 -4.5852 -4.5852 -4.5852 3.2772 3.2772 3.2772 3.2772 4.5792 4.5792 4.5792 4.5792 5.0625 5.0625 5.0625 5.0625 7.6984 7.6984 7.6984 7.6984 10.2017 10.2017 10.2017 10.2017 12.5100 12.5100 12.5100 12.5100 k = 0.4921 0.4921-0.0000 ( 3196 PWs) bands (ev): -4.5855 -4.5855 -4.5848 -4.5848 3.2755 3.2755 3.2781 3.2781 4.5764 4.5764 4.5798 4.5798 5.0626 5.0626 5.0653 5.0653 7.6962 7.6962 7.6985 7.6985 10.2006 10.2006 10.2019 10.2019 12.4992 12.4992 12.5079 12.5079 k = 0.4841 0.4841-0.0000 ( 3184 PWs) bands (ev): -4.5865 -4.5865 -4.5837 -4.5837 3.2709 3.2709 3.2802 3.2802 4.5689 4.5689 4.5810 4.5810 5.0655 5.0655 5.0710 5.0710 7.6901 7.6901 7.6987 7.6987 10.1984 10.1984 10.2013 10.2013 12.4708 12.4708 12.4944 12.4944 k = 0.4762 0.4762-0.0000 ( 3184 PWs) bands (ev): -4.5882 -4.5882 -4.5819 -4.5819 3.2635 3.2635 3.2837 3.2837 4.5566 4.5566 4.5828 4.5828 5.0711 5.0711 5.0791 5.0791 7.6803 7.6803 7.6991 7.6991 10.1948 10.1948 10.1999 10.1999 12.4208 12.4208 12.4577 12.4577 k = 0.4683 0.4683-0.0000 ( 3182 PWs) bands (ev): -4.5905 -4.5905 -4.5794 -4.5794 3.2535 3.2535 3.2886 3.2886 4.5400 4.5400 4.5854 4.5854 5.0788 5.0788 5.0894 5.0894 7.6675 7.6675 7.6997 7.6997 10.1897 10.1897 10.1974 10.1974 12.3526 12.3526 12.4143 12.4144 k = 0.4603 0.4603-0.0000 ( 3176 PWs) bands (ev): -4.5936 -4.5936 -4.5762 -4.5762 3.2414 3.2414 3.2949 3.2949 4.5196 4.5196 4.5887 4.5887 5.0883 5.0883 5.1010 5.1010 7.6527 7.6527 7.7004 7.7004 10.1829 10.1829 10.1935 10.1935 12.2832 12.2832 12.3706 12.3706 k = 0.4524 0.4524-0.0000 ( 3172 PWs) bands (ev): -4.5974 -4.5974 -4.5723 -4.5723 3.2276 3.2276 3.3026 3.3026 4.4959 4.4959 4.5928 4.5928 5.0990 5.0990 5.1131 5.1131 7.6371 7.6371 7.7014 7.7014 10.1743 10.1743 10.1879 10.1879 12.2189 12.2189 12.3255 12.3256 k = 0.4444 0.4444-0.0000 ( 3178 PWs) bands (ev): -4.6019 -4.6019 -4.5679 -4.5679 3.2128 3.2128 3.3117 3.3117 4.4695 4.4695 4.5977 4.5977 5.1105 5.1105 5.1250 5.1250 7.6217 7.6217 7.7026 7.7026 10.1639 10.1639 10.1801 10.1801 12.1617 12.1617 12.2794 12.2794 k = 0.4365 0.4365-0.0000 ( 3180 PWs) bands (ev): -4.6073 -4.6073 -4.5630 -4.5630 3.1974 3.1974 3.3221 3.3221 4.4408 4.4408 4.6034 4.6034 5.1223 5.1223 5.1357 5.1357 7.6079 7.6079 7.7041 7.7041 10.1516 10.1516 10.1700 10.1700 12.1123 12.1123 12.2322 12.2322 k = 0.4286 0.4286-0.0000 ( 3172 PWs) bands (ev): -4.6136 -4.6136 -4.5576 -4.5576 3.1819 3.1819 3.3340 3.3340 4.4104 4.4104 4.6099 4.6099 5.1334 5.1334 5.1449 5.1449 7.5971 7.5971 7.7058 7.7058 10.1375 10.1375 10.1574 10.1574 12.0708 12.0708 12.1842 12.1842 k = 0.4206 0.4206-0.0000 ( 3176 PWs) bands (ev): -4.6207 -4.6207 -4.5519 -4.5519 3.1670 3.1670 3.3473 3.3473 4.3787 4.3787 4.6172 4.6172 5.1409 5.1409 5.1543 5.1543 7.5905 7.5905 7.7079 7.7079 10.1215 10.1215 10.1424 10.1424 12.0367 12.0367 12.1357 12.1357 k = 0.4127 0.4127-0.0000 ( 3186 PWs) bands (ev): -4.6288 -4.6288 -4.5458 -4.5458 3.1530 3.1530 3.3619 3.3619 4.3462 4.3462 4.6254 4.6254 5.1416 5.1416 5.1661 5.1661 7.5892 7.5892 7.7104 7.7104 10.1037 10.1037 10.1253 10.1253 12.0092 12.0093 12.0867 12.0867 k = 0.4048 0.4048-0.0000 ( 3182 PWs) bands (ev): -4.6379 -4.6379 -4.5395 -4.5395 3.1405 3.1405 3.3779 3.3779 4.3133 4.3133 4.6345 4.6345 5.1358 5.1358 5.1791 5.1791 7.5941 7.5941 7.7132 7.7132 10.0842 10.0842 10.1068 10.1068 11.9865 11.9865 12.0382 12.0382 k = 0.3968 0.3968-0.0000 ( 3186 PWs) bands (ev): -4.6480 -4.6480 -4.5330 -4.5330 3.1299 3.1299 3.3953 3.3953 4.2803 4.2803 4.6445 4.6445 5.1235 5.1235 5.1926 5.1926 7.6059 7.6059 7.7165 7.7165 10.0627 10.0627 10.0878 10.0878 11.9624 11.9624 11.9950 11.9950 k = 0.3889 0.3889-0.0000 ( 3180 PWs) bands (ev): -4.6593 -4.6593 -4.5266 -4.5266 3.1215 3.1215 3.4141 3.4141 4.2477 4.2477 4.6554 4.6554 5.1048 5.1048 5.2065 5.2065 7.6249 7.6249 7.7203 7.7203 10.0394 10.0394 10.0693 10.0693 11.9224 11.9224 11.9700 11.9700 k = 0.3810 0.3810-0.0000 ( 3180 PWs) bands (ev): -4.6717 -4.6717 -4.5201 -4.5201 3.1158 3.1158 3.4342 3.4342 4.2158 4.2158 4.6672 4.6672 5.0795 5.0795 5.2206 5.2206 7.6511 7.6511 7.7245 7.7245 10.0147 10.0147 10.0519 10.0519 11.8720 11.8720 11.9557 11.9557 k = 0.3730 0.3730-0.0000 ( 3178 PWs) bands (ev): -4.6853 -4.6853 -4.5139 -4.5139 3.1130 3.1130 3.4557 3.4557 4.1849 4.1849 4.6801 4.6801 5.0478 5.0478 5.2351 5.2351 7.6843 7.6843 7.7294 7.7294 9.9892 9.9892 10.0362 10.0362 11.8185 11.8185 11.9429 11.9429 k = 0.3651 0.3651-0.0000 ( 3184 PWs) bands (ev): -4.7000 -4.7000 -4.5079 -4.5079 3.1134 3.1134 3.4785 3.4785 4.1554 4.1554 4.6939 4.6939 5.0102 5.0102 5.2499 5.2499 7.7228 7.7228 7.7359 7.7359 9.9636 9.9636 10.0228 10.0228 11.7631 11.7631 11.9283 11.9283 k = 0.3571 0.3571-0.0000 ( 3188 PWs) bands (ev): -4.7161 -4.7161 -4.5022 -4.5022 3.1173 3.1173 3.5027 3.5027 4.1277 4.1277 4.7087 4.7087 4.9673 4.9673 5.2651 5.2651 7.7393 7.7393 7.7706 7.7706 9.9385 9.9385 10.0123 10.0123 11.7060 11.7060 11.9097 11.9097 k = 0.3492 0.3492-0.0000 ( 3196 PWs) bands (ev): -4.7334 -4.7334 -4.4970 -4.4970 3.1248 3.1248 3.5283 3.5283 4.1019 4.1019 4.7244 4.7244 4.9196 4.9196 5.2808 5.2808 7.7459 7.7459 7.8205 7.8205 9.9146 9.9146 10.0054 10.0054 11.6472 11.6472 11.8853 11.8853 k = 0.3413 0.3413-0.0000 ( 3204 PWs) bands (ev): -4.7520 -4.7520 -4.4924 -4.4924 3.1362 3.1362 3.5552 3.5552 4.0784 4.0784 4.7409 4.7409 4.8682 4.8682 5.2971 5.2971 7.7527 7.7527 7.8745 7.8745 9.8922 9.8922 10.0028 10.0028 11.5864 11.5864 11.8536 11.8536 k = 0.3333 0.3333-0.0000 ( 3209 PWs) bands (ev): -4.7719 -4.7719 -4.4884 -4.4884 3.1514 3.1514 3.5835 3.5835 4.0575 4.0575 4.7569 4.7569 4.8152 4.8152 5.3140 5.3140 7.7600 7.7600 7.9311 7.9311 9.8717 9.8717 10.0052 10.0052 11.5237 11.5237 11.8133 11.8133 k = 0.3254 0.3254-0.0000 ( 3209 PWs) bands (ev): -4.7930 -4.7930 -4.4852 -4.4852 3.1707 3.1707 3.6131 3.6131 4.0394 4.0394 4.7463 4.7463 4.7871 4.7871 5.3317 5.3317 7.7677 7.7677 7.9891 7.9891 9.8536 9.8536 10.0133 10.0133 11.4587 11.4587 11.7639 11.7639 k = 0.3175 0.3175-0.0000 ( 3209 PWs) bands (ev): -4.8155 -4.8155 -4.4827 -4.4827 3.1941 3.1941 3.6441 3.6441 4.0243 4.0243 4.6908 4.6908 4.8033 4.8033 5.3501 5.3501 7.7758 7.7758 8.0475 8.0475 9.8380 9.8380 10.0280 10.0280 11.3913 11.3913 11.7050 11.7050 k = 0.3095 0.3095-0.0000 ( 3209 PWs) bands (ev): -4.8391 -4.8391 -4.4812 -4.4812 3.2214 3.2214 3.6764 3.6764 4.0124 4.0124 4.6304 4.6304 4.8243 4.8243 5.3695 5.3695 7.7841 7.7841 8.1052 8.1052 9.8252 9.8252 10.0498 10.0498 11.3214 11.3214 11.6369 11.6369 k = 0.3016 0.3016-0.0000 ( 3213 PWs) bands (ev): -4.8640 -4.8640 -4.4807 -4.4807 3.2528 3.2528 3.7100 3.7100 4.0039 4.0039 4.5688 4.5688 4.8472 4.8472 5.3899 5.3899 7.7928 7.7928 8.1610 8.1610 9.8153 9.8153 10.0794 10.0794 11.2488 11.2488 11.5602 11.5602 k = 0.2937 0.2937-0.0000 ( 3213 PWs) bands (ev): -4.8901 -4.8901 -4.4811 -4.4811 3.2878 3.2878 3.7450 3.7450 3.9990 3.9990 4.5072 4.5072 4.8715 4.8715 5.4114 5.4114 7.8015 7.8015 8.2142 8.2142 9.8083 9.8083 10.1171 10.1171 11.1735 11.1735 11.4759 11.4759 k = 0.2857 0.2857-0.0000 ( 3215 PWs) bands (ev): -4.9172 -4.9172 -4.4827 -4.4827 3.3264 3.3264 3.7813 3.7813 3.9977 3.9977 4.4463 4.4463 4.8972 4.8972 5.4342 5.4342 7.8102 7.8102 8.2642 8.2642 9.8043 9.8043 10.1633 10.1633 11.0953 11.0953 11.3851 11.3851 k = 0.2778 0.2778-0.0000 ( 3213 PWs) bands (ev): -4.9454 -4.9454 -4.4853 -4.4853 3.3681 3.3681 3.8189 3.8189 4.0001 4.0001 4.3870 4.3870 4.9243 4.9243 5.4582 5.4582 7.8188 7.8188 8.3105 8.3105 9.8032 9.8032 10.2180 10.2180 11.0142 11.0142 11.2889 11.2889 k = 0.2698 0.2698-0.0000 ( 3205 PWs) bands (ev): -4.9746 -4.9746 -4.4891 -4.4891 3.4121 3.4121 3.8578 3.8578 4.0064 4.0064 4.3302 4.3302 4.9529 4.9529 5.4835 5.4835 7.8270 7.8270 8.3528 8.3528 9.8052 9.8052 10.2809 10.2809 10.9302 10.9302 11.1884 11.1884 k = 0.2619 0.2619-0.0000 ( 3205 PWs) bands (ev): -5.0046 -5.0046 -4.4940 -4.4940 3.4576 3.4576 3.8980 3.8980 4.0166 4.0166 4.2773 4.2773 4.9829 4.9829 5.5103 5.5103 7.8346 7.8346 8.3912 8.3912 9.8099 9.8099 10.3515 10.3515 10.8435 10.8435 11.0847 11.0847 k = 0.2540 0.2540-0.0000 ( 3213 PWs) bands (ev): -5.0354 -5.0354 -4.5000 -4.5000 3.5028 3.5028 3.9393 3.9393 4.0308 4.0308 4.2299 4.2299 5.0143 5.0143 5.5386 5.5386 7.8414 7.8414 8.4258 8.4258 9.8174 9.8174 10.4291 10.4291 10.7543 10.7543 10.9788 10.9788 k = 0.2460 0.2460-0.0000 ( 3217 PWs) bands (ev): -5.0669 -5.0669 -4.5071 -4.5071 3.5453 3.5453 3.9817 3.9817 4.0490 4.0490 4.1908 4.1908 5.0473 5.0473 5.5684 5.5684 7.8470 7.8470 8.4570 8.4570 9.8273 9.8273 10.5116 10.5116 10.6639 10.6639 10.8717 10.8717 k = 0.2381 0.2381-0.0000 ( 3211 PWs) bands (ev): -5.0990 -5.0990 -4.5153 -4.5153 3.5818 3.5818 4.0246 4.0246 4.0717 4.0717 4.1633 4.1633 5.0817 5.0817 5.5997 5.5997 7.8513 7.8513 8.4851 8.4851 9.8394 9.8394 10.5539 10.5539 10.6161 10.6161 10.7647 10.7647 k = 0.2302 0.2302-0.0000 ( 3211 PWs) bands (ev): -5.1316 -5.1316 -4.5246 -4.5246 3.6076 3.6076 4.0671 4.0671 4.0999 4.0999 4.1521 4.1521 5.1176 5.1176 5.6325 5.6325 7.8538 7.8538 8.5105 8.5105 9.8534 9.8534 10.4652 10.4652 10.6531 10.6531 10.7067 10.7067 k = 0.2222 0.2222-0.0000 ( 3209 PWs) bands (ev): -5.1645 -5.1645 -4.5348 -4.5348 3.6191 3.6191 4.1070 4.1070 4.1356 4.1356 4.1609 4.1609 5.1551 5.1551 5.6669 5.6669 7.8541 7.8541 8.5338 8.5338 9.8685 9.8685 10.3669 10.3669 10.5508 10.5508 10.7695 10.7695 k = 0.2143 0.2143-0.0000 ( 3215 PWs) bands (ev): -5.1976 -5.1976 -4.5460 -4.5460 3.6149 3.6149 4.1443 4.1443 4.1789 4.1789 4.1906 4.1906 5.1941 5.1941 5.7025 5.7025 7.8518 7.8518 8.5553 8.5553 9.8838 9.8838 10.2662 10.2662 10.4493 10.4493 10.6901 10.6901 k = 0.2063 0.2063-0.0000 ( 3211 PWs) bands (ev): -5.2309 -5.2309 -4.5580 -4.5580 3.5972 3.5972 4.1821 4.1821 4.2265 4.2265 4.2393 4.2393 5.2347 5.2347 5.7395 5.7395 7.8465 7.8465 8.5754 8.5754 9.8974 9.8974 10.1640 10.1640 10.3530 10.3530 10.6118 10.6118 k = 0.1984 0.1984-0.0000 ( 3217 PWs) bands (ev): -5.2641 -5.2641 -4.5708 -4.5708 3.5699 3.5699 4.2216 4.2216 4.2766 4.2766 4.3031 4.3031 5.2768 5.2768 5.7775 5.7775 7.8378 7.8378 8.5944 8.5944 9.9051 9.9051 10.0616 10.0616 10.2659 10.2659 10.5369 10.5369 k = 0.1905 0.1905-0.0000 ( 3213 PWs) bands (ev): -5.2972 -5.2972 -4.5843 -4.5843 3.5365 3.5365 4.2636 4.2636 4.3286 4.3286 4.3783 4.3783 5.3205 5.3205 5.8163 5.8163 7.8252 7.8252 8.6126 8.6126 9.8948 9.8948 9.9647 9.9647 10.1951 10.1951 10.4662 10.4662 k = 0.1825 0.1825-0.0000 ( 3215 PWs) bands (ev): -5.3301 -5.3301 -4.5983 -4.5983 3.4996 3.4996 4.3080 4.3080 4.3822 4.3822 4.4620 4.4620 5.3657 5.3657 5.8556 5.8556 7.8083 7.8083 8.6302 8.6302 9.8299 9.8299 9.9004 9.9004 10.1509 10.1509 10.4003 10.4003 k = 0.1746 0.1746-0.0000 ( 3219 PWs) bands (ev): -5.3625 -5.3625 -4.6128 -4.6128 3.4611 3.4611 4.3548 4.3548 4.4372 4.4372 4.5523 4.5523 5.4125 5.4125 5.8950 5.8950 7.7868 7.7868 8.6473 8.6473 9.7290 9.7290 9.8471 9.8471 10.1371 10.1371 10.3395 10.3395 k = 0.1667 0.1667-0.0000 ( 3219 PWs) bands (ev): -5.3945 -5.3945 -4.6277 -4.6277 3.4220 3.4220 4.4040 4.4040 4.4936 4.4936 4.6478 4.6478 5.4607 5.4607 5.9340 5.9340 7.7603 7.7603 8.6640 8.6640 9.6226 9.6226 9.7843 9.7843 10.1445 10.1445 10.2844 10.2844 k = 0.1587 0.1587-0.0000 ( 3223 PWs) bands (ev): -5.4259 -5.4259 -4.6428 -4.6428 3.3831 3.3831 4.4553 4.4553 4.5513 4.5513 4.7474 4.7474 5.5104 5.5104 5.9721 5.9721 7.7287 7.7287 8.6802 8.6802 9.5149 9.5149 9.7184 9.7184 10.1632 10.1632 10.2353 10.2353 k = 0.1508 0.1508-0.0000 ( 3227 PWs) bands (ev): -5.4565 -5.4565 -4.6581 -4.6581 3.3450 3.3450 4.5086 4.5086 4.6103 4.6103 4.8503 4.8503 5.5615 5.5615 6.0086 6.0086 7.6919 7.6919 8.6960 8.6960 9.4069 9.4069 9.6550 9.6550 10.1846 10.1846 10.1954 10.1954 k = 0.1429 0.1429-0.0000 ( 3231 PWs) bands (ev): -5.4862 -5.4862 -4.6734 -4.6734 3.3081 3.3081 4.5638 4.5638 4.6704 4.6704 4.9559 4.9559 5.6140 5.6140 6.0428 6.0428 7.6498 7.6498 8.7111 8.7111 9.2989 9.2989 9.5972 9.5972 10.1540 10.1540 10.2167 10.2167 k = 0.1349 0.1349-0.0000 ( 3231 PWs) bands (ev): -5.5150 -5.5150 -4.6886 -4.6886 3.2725 3.2725 4.6206 4.6206 4.7316 4.7316 5.0635 5.0635 5.6678 5.6678 6.0739 6.0739 7.6027 7.6027 8.7255 8.7255 9.1915 9.1915 9.5468 9.5468 10.1229 10.1229 10.2462 10.2462 k = 0.1270 0.1270-0.0000 ( 3225 PWs) bands (ev): -5.5427 -5.5427 -4.7036 -4.7036 3.2385 3.2385 4.6789 4.6789 4.7939 4.7939 5.1725 5.1725 5.7227 5.7227 6.1011 6.1011 7.5509 7.5509 8.7389 8.7389 9.0849 9.0849 9.5053 9.5053 10.0973 10.0973 10.2766 10.2766 k = 0.1190 0.1190-0.0000 ( 3229 PWs) bands (ev): -5.5693 -5.5693 -4.7183 -4.7183 3.2062 3.2062 4.7386 4.7386 4.8571 4.8571 5.2822 5.2822 5.7788 5.7788 6.1237 6.1237 7.4946 7.4946 8.7510 8.7510 8.9797 8.9797 9.4738 9.4738 10.0771 10.0771 10.3072 10.3072 k = 0.1111 0.1111-0.0000 ( 3229 PWs) bands (ev): -5.5946 -5.5946 -4.7327 -4.7327 3.1757 3.1757 4.7995 4.7995 4.9211 4.9211 5.3921 5.3921 5.8358 5.8358 6.1409 6.1409 7.4345 7.4345 8.7612 8.7612 8.8763 8.8763 9.4531 9.4531 10.0616 10.0616 10.3376 10.3376 k = 0.1032 0.1032-0.0000 ( 3225 PWs) bands (ev): -5.6186 -5.6186 -4.7464 -4.7464 3.1472 3.1472 4.8614 4.8614 4.9858 4.9858 5.5015 5.5015 5.8935 5.8935 6.1521 6.1521 7.3711 7.3711 8.7605 8.7605 8.7838 8.7838 9.4439 9.4439 10.0505 10.0505 10.3672 10.3672 k = 0.0952 0.0952-0.0000 ( 3231 PWs) bands (ev): -5.6411 -5.6411 -4.7596 -4.7596 3.1206 3.1206 4.9242 4.9242 5.0509 5.0509 5.6095 5.6095 5.9517 5.9517 6.1568 6.1568 7.3050 7.3050 8.6720 8.6720 8.7794 8.7794 9.4465 9.4465 10.0432 10.0432 10.3949 10.3949 k = 0.0873 0.0873-0.0000 ( 3235 PWs) bands (ev): -5.6621 -5.6621 -4.7721 -4.7721 3.0959 3.0959 4.9878 4.9878 5.1163 5.1163 5.7153 5.7153 6.0100 6.0100 6.1548 6.1548 7.2370 7.2370 8.5756 8.5756 8.7832 8.7832 9.4611 9.4611 10.0390 10.0390 10.4113 10.4113 k = 0.0794 0.0794-0.0000 ( 3231 PWs) bands (ev): -5.6816 -5.6816 -4.7838 -4.7838 3.0734 3.0734 5.0519 5.0519 5.1815 5.1815 5.8178 5.8178 6.0678 6.0678 6.1466 6.1466 7.1677 7.1677 8.4821 8.4821 8.7846 8.7846 9.4875 9.4875 10.0373 10.0373 10.3591 10.3591 k = 0.0714 0.0714-0.0000 ( 3227 PWs) bands (ev): -5.6994 -5.6994 -4.7947 -4.7947 3.0529 3.0529 5.1164 5.1164 5.2463 5.2463 5.9157 5.9157 6.1165 6.1165 6.1407 6.1407 7.0981 7.0981 8.3924 8.3924 8.7832 8.7832 9.5253 9.5253 10.0376 10.0376 10.2929 10.2929 k = 0.0635 0.0635-0.0000 ( 3223 PWs) bands (ev): -5.7155 -5.7155 -4.8045 -4.8045 3.0345 3.0345 5.1811 5.1811 5.3102 5.3102 6.0059 6.0059 6.1072 6.1072 6.1876 6.1876 7.0290 7.0290 8.3072 8.3072 8.7790 8.7790 9.5737 9.5737 10.0390 10.0390 10.2307 10.2307 k = 0.0556 0.0556-0.0000 ( 3225 PWs) bands (ev): -5.7298 -5.7298 -4.8134 -4.8134 3.0183 3.0183 5.2456 5.2456 5.3723 5.3723 6.0589 6.0589 6.1120 6.1120 6.2431 6.2431 6.9616 6.9616 8.2274 8.2274 8.7720 8.7720 9.6315 9.6315 10.0406 10.0406 10.1748 10.1748 k = 0.0476 0.0476-0.0000 ( 3219 PWs) bands (ev): -5.7423 -5.7423 -4.8213 -4.8213 3.0041 3.0041 5.3095 5.3095 5.4321 5.4321 6.0345 6.0345 6.1794 6.1794 6.2974 6.2974 6.8971 6.8971 8.1540 8.1540 8.7626 8.7626 9.6972 9.6972 10.0409 10.0409 10.1276 10.1276 k = 0.0397 0.0397-0.0000 ( 3215 PWs) bands (ev): -5.7529 -5.7529 -4.8280 -4.8280 2.9922 2.9922 5.3722 5.3722 5.4883 5.4883 5.9966 5.9966 6.2451 6.2451 6.3492 6.3492 6.8370 6.8370 8.0883 8.0883 8.7517 8.7517 9.7686 9.7686 10.0353 10.0353 10.0941 10.0941 k = 0.0317 0.0317-0.0000 ( 3223 PWs) bands (ev): -5.7617 -5.7617 -4.8335 -4.8335 2.9824 2.9824 5.4327 5.4327 5.5399 5.5399 5.9538 5.9538 6.3002 6.3002 6.3967 6.3967 6.7830 6.7830 8.0315 8.0315 8.7403 8.7403 9.8428 9.8428 10.0186 10.0186 10.0802 10.0802 k = 0.0238 0.0238-0.0000 ( 3227 PWs) bands (ev): -5.7686 -5.7686 -4.8379 -4.8379 2.9747 2.9747 5.4892 5.4892 5.5860 5.5860 5.9082 5.9082 6.3436 6.3436 6.4375 6.4375 6.7374 6.7374 7.9851 7.9851 8.7295 8.7295 9.9142 9.9142 9.9979 9.9979 10.0801 10.0801 k = 0.0159 0.0159-0.0000 ( 3219 PWs) bands (ev): -5.7735 -5.7735 -4.8410 -4.8410 2.9693 2.9693 5.5376 5.5376 5.6261 5.6261 5.8623 5.8623 6.3748 6.3748 6.4690 6.4690 6.7024 6.7024 7.9506 7.9506 8.7206 8.7206 9.9675 9.9675 9.9879 9.9879 10.0878 10.0878 k = 0.0079 0.0079-0.0000 ( 3219 PWs) bands (ev): -5.7764 -5.7764 -4.8429 -4.8429 2.9660 2.9660 5.5713 5.5713 5.6595 5.6595 5.8219 5.8219 6.3937 6.3937 6.4888 6.4888 6.6802 6.6802 7.9293 7.9293 8.7148 8.7148 9.9660 9.9660 10.0156 10.0156 10.1023 10.1023 k = 0.0000 0.0000 0.0000 ( 3219 PWs) bands (ev): -5.7774 -5.7774 -4.8435 -4.8435 2.9649 2.9649 5.5834 5.5834 5.6756 5.6756 5.8028 5.8028 6.4000 6.4000 6.4956 6.4956 6.6727 6.6727 7.9220 7.9220 8.7128 8.7128 9.9628 9.9628 10.0259 10.0259 10.1114 10.1114 k = 0.0000 0.0000 0.0000 ( 3219 PWs) bands (ev): -5.7774 -5.7774 -4.8435 -4.8435 2.9649 2.9649 5.5834 5.5834 5.6756 5.6756 5.8028 5.8028 6.4000 6.4000 6.4956 6.4956 6.6727 6.6727 7.9220 7.9220 8.7128 8.7128 9.9628 9.9628 10.0259 10.0259 10.1114 10.1114 k = 0.0000 0.0000 0.0113 ( 3219 PWs) bands (ev): -5.7769 -5.7769 -4.8440 -4.8440 2.9650 2.9650 5.5828 5.5828 5.6750 5.6750 5.7962 5.7962 6.4005 6.4005 6.4962 6.4962 6.6732 6.6732 7.9211 7.9211 8.7219 8.7219 9.9630 9.9630 10.0258 10.0258 10.1112 10.1112 k = 0.0000 0.0000 0.0225 ( 3223 PWs) bands (ev): -5.7753 -5.7753 -4.8454 -4.8454 2.9651 2.9651 5.5812 5.5812 5.6734 5.6734 5.7769 5.7769 6.4022 6.4022 6.4982 6.4982 6.6749 6.6749 7.9182 7.9182 8.7490 8.7490 9.9637 9.9637 10.0256 10.0256 10.1109 10.1109 k = 0.0000 0.0000 0.0338 ( 3219 PWs) bands (ev): -5.7727 -5.7727 -4.8477 -4.8477 2.9653 2.9653 5.5786 5.5786 5.6709 5.6709 5.7456 5.7456 6.4050 6.4050 6.5013 6.5013 6.6777 6.6777 7.9136 7.9136 8.7930 8.7930 9.9649 9.9649 10.0252 10.0252 10.1104 10.1104 k = 0.0000 0.0000 0.0450 ( 3223 PWs) bands (ev): -5.7692 -5.7692 -4.8509 -4.8509 2.9656 2.9656 5.5749 5.5749 5.6674 5.6674 5.7036 5.7036 6.4089 6.4089 6.5056 6.5056 6.6817 6.6817 7.9071 7.9071 8.8527 8.8527 9.9666 9.9666 10.0247 10.0247 10.1097 10.1097 k = 0.0000 0.0000 0.0563 ( 3223 PWs) bands (ev): -5.7646 -5.7646 -4.8550 -4.8550 2.9661 2.9661 5.5700 5.5700 5.6529 5.6529 5.6630 5.6630 6.4138 6.4138 6.5110 6.5110 6.6866 6.6866 7.8988 7.8988 8.9262 8.9262 9.9687 9.9687 10.0241 10.0241 10.1089 10.1089 k = 0.0000 0.0000 0.0675 ( 3223 PWs) bands (ev): -5.7592 -5.7592 -4.8599 -4.8599 2.9668 2.9668 5.5619 5.5619 5.5970 5.5970 5.6579 5.6579 6.4196 6.4196 6.5173 6.5173 6.6927 6.6927 7.8890 7.8890 9.0117 9.0117 9.9712 9.9712 10.0234 10.0234 10.1079 10.1079 k = 0.0000 0.0000 0.0788 ( 3223 PWs) bands (ev): -5.7529 -5.7529 -4.8657 -4.8657 2.9679 2.9679 5.5234 5.5234 5.5650 5.5650 5.6521 5.6521 6.4261 6.4261 6.5244 6.5244 6.6996 6.6996 7.8776 7.8776 9.1072 9.1072 9.9740 9.9740 10.0228 10.0228 10.1068 10.1068 k = 0.0000 0.0000 0.0900 ( 3211 PWs) bands (ev): -5.7458 -5.7458 -4.8721 -4.8721 2.9693 2.9693 5.4567 5.4567 5.5565 5.5565 5.6459 5.6459 6.4334 6.4334 6.5322 6.5322 6.7075 6.7075 7.8648 7.8648 9.2108 9.2108 9.9772 9.9772 10.0222 10.0222 10.1057 10.1057 k = 0.0000 0.0000 0.1013 ( 3211 PWs) bands (ev): -5.7379 -5.7379 -4.8793 -4.8793 2.9711 2.9711 5.3852 5.3852 5.5493 5.5493 5.6392 5.6392 6.4412 6.4412 6.5406 6.5406 6.7163 6.7163 7.8509 7.8509 9.3207 9.3207 9.9807 9.9807 10.0217 10.0217 10.1045 10.1045 k = 0.0000 0.0000 0.1125 ( 3215 PWs) bands (ev): -5.7295 -5.7295 -4.8870 -4.8870 2.9734 2.9734 5.3119 5.3119 5.5422 5.5422 5.6322 5.6322 6.4493 6.4493 6.5493 6.5493 6.7258 6.7258 7.8358 7.8358 9.4348 9.4348 9.9844 9.9844 10.0215 10.0215 10.1034 10.1034 k = 0.0000 0.0000 0.1238 ( 3223 PWs) bands (ev): -5.7205 -5.7205 -4.8952 -4.8952 2.9763 2.9763 5.2381 5.2381 5.5351 5.5351 5.6251 5.6251 6.4577 6.4577 6.5582 6.5582 6.7359 6.7359 7.8199 7.8199 9.5514 9.5514 9.9883 9.9883 10.0220 10.0220 10.1023 10.1023 k = 0.0000 0.0000 0.1350 ( 3223 PWs) bands (ev): -5.7110 -5.7110 -4.9039 -4.9039 2.9796 2.9796 5.1648 5.1648 5.5280 5.5280 5.6180 5.6180 6.4662 6.4662 6.5672 6.5672 6.7466 6.7466 7.8034 7.8034 9.6681 9.6681 9.9923 9.9923 10.0236 10.0236 10.1013 10.1013 k = 0.0000 0.0000 0.1463 ( 3215 PWs) bands (ev): -5.7013 -5.7013 -4.9128 -4.9128 2.9835 2.9835 5.0931 5.0931 5.5210 5.5210 5.6109 5.6109 6.4746 6.4746 6.5761 6.5761 6.7577 6.7577 7.7864 7.7864 9.7817 9.7817 9.9963 9.9963 10.0281 10.0281 10.1005 10.1005 k = 0.0000 0.0000 0.1575 ( 3215 PWs) bands (ev): -5.6914 -5.6914 -4.9220 -4.9220 2.9880 2.9880 5.0238 5.0238 5.5142 5.5142 5.6040 5.6040 6.4829 6.4829 6.5848 6.5848 6.7690 6.7690 7.7692 7.7692 9.8849 9.8849 10.0002 10.0002 10.0413 10.0413 10.0998 10.0998 k = 0.0000 0.0000 0.1688 ( 3227 PWs) bands (ev): -5.6815 -5.6815 -4.9311 -4.9311 2.9928 2.9928 4.9576 4.9576 5.5077 5.5077 5.5974 5.5974 6.4908 6.4908 6.5932 6.5932 6.7804 6.7804 7.7521 7.7521 9.9558 9.9558 10.0041 10.0041 10.0832 10.0832 10.0993 10.0993 k = 0.0000 0.0000 0.1800 ( 3219 PWs) bands (ev): -5.6717 -5.6717 -4.9402 -4.9402 2.9981 2.9981 4.8953 4.8953 5.5015 5.5015 5.5912 5.5912 6.4984 6.4984 6.6012 6.6012 6.7918 6.7918 7.7354 7.7354 9.9825 9.9825 10.0077 10.0077 10.0990 10.0990 10.1644 10.1644 k = 0.0000 0.0000 0.1913 ( 3211 PWs) bands (ev): -5.6623 -5.6623 -4.9489 -4.9489 3.0035 3.0035 4.8374 4.8374 5.4958 5.4958 5.5854 5.5854 6.5054 6.5054 6.6086 6.6086 6.8028 6.8028 7.7192 7.7192 9.9910 9.9910 10.0111 10.0111 10.0989 10.0989 10.2572 10.2572 k = 0.0000 0.0000 0.2025 ( 3211 PWs) bands (ev): -5.6534 -5.6534 -4.9573 -4.9573 3.0091 3.0091 4.7847 4.7847 5.4906 5.4906 5.5801 5.5801 6.5118 6.5118 6.6153 6.6153 6.8133 6.8133 7.7040 7.7040 9.9943 9.9943 10.0142 10.0142 10.0990 10.0990 10.3470 10.3470 k = 0.0000 0.0000 0.2138 ( 3211 PWs) bands (ev): -5.6451 -5.6451 -4.9650 -4.9650 3.0145 3.0145 4.7376 4.7376 5.4860 5.4860 5.5754 5.5754 6.5175 6.5175 6.6214 6.6214 6.8231 6.8231 7.6900 7.6900 9.9958 9.9958 10.0169 10.0169 10.0992 10.0992 10.4290 10.4290 k = 0.0000 0.0000 0.2250 ( 3207 PWs) bands (ev): -5.6377 -5.6377 -4.9719 -4.9719 3.0196 3.0196 4.6967 4.6967 5.4820 5.4820 5.5714 5.5714 6.5225 6.5225 6.6266 6.6266 6.8319 6.8319 7.6776 7.6776 9.9966 9.9966 10.0192 10.0192 10.0995 10.0995 10.5010 10.5010 k = 0.0000 0.0000 0.2363 ( 3198 PWs) bands (ev): -5.6314 -5.6314 -4.9778 -4.9778 3.0241 3.0241 4.6626 4.6626 5.4787 5.4787 5.5680 5.5680 6.5266 6.5266 6.6309 6.6309 6.8395 6.8395 7.6669 7.6669 9.9970 9.9970 10.0211 10.0211 10.0999 10.0999 10.5614 10.5614 k = 0.0000 0.0000 0.2475 ( 3198 PWs) bands (ev): -5.6263 -5.6263 -4.9826 -4.9826 3.0280 3.0280 4.6355 4.6355 5.4761 5.4761 5.5653 5.5653 6.5299 6.5299 6.6344 6.6344 6.8457 6.8457 7.6583 7.6583 9.9971 9.9971 10.0226 10.0226 10.1003 10.1003 10.5686 10.6093 k = 0.0000 0.0000 0.2588 ( 3202 PWs) bands (ev): -5.6225 -5.6225 -4.9861 -4.9861 3.0308 3.0308 4.6159 4.6159 5.4742 5.4742 5.5634 5.5634 6.5322 6.5322 6.6369 6.6369 6.8502 6.8502 7.6519 7.6519 9.9972 9.9972 10.0236 10.0236 10.1006 10.1006 10.5665 10.6440 k = 0.0000 0.0000 0.2700 ( 3210 PWs) bands (ev): -5.6202 -5.6202 -4.9883 -4.9883 3.0326 3.0326 4.6040 4.6040 5.4730 5.4730 5.5622 5.5622 6.5337 6.5337 6.6384 6.6384 6.8530 6.8530 7.6481 7.6481 9.9972 9.9972 10.0243 10.0243 10.1008 10.1008 10.5652 10.5652 k = 0.0000 0.0000 0.2813 ( 3210 PWs) bands (ev): -5.6194 -5.6194 -4.9890 -4.9890 3.0332 3.0332 4.6000 4.6000 5.4726 5.4726 5.5619 5.5619 6.5341 6.5341 6.6389 6.6389 6.8540 6.8540 7.6468 7.6468 9.9972 9.9972 10.0245 10.0245 10.1009 10.1009 10.5648 10.5648 k = 0.0000 0.0000 0.2813 ( 3210 PWs) bands (ev): -5.6194 -5.6194 -4.9890 -4.9890 3.0332 3.0332 4.6000 4.6000 5.4726 5.4726 5.5619 5.5619 6.5341 6.5341 6.6389 6.6389 6.8540 6.8540 7.6468 7.6468 9.9972 9.9972 10.0245 10.0245 10.1009 10.1009 10.5648 10.5648 k = 0.0000 0.0111 0.2813 ( 3206 PWs) bands (ev): -5.6185 -5.6185 -4.9883 -4.9883 3.0343 3.0343 4.5942 4.5942 5.4724 5.4724 5.5613 5.5613 6.5216 6.5216 6.6244 6.6244 6.8762 6.8762 7.6529 7.6529 9.9898 9.9898 10.0230 10.0230 10.0960 10.0960 10.5828 10.5828 k = 0.0000 0.0222 0.2813 ( 3198 PWs) bands (ev): -5.6159 -5.6159 -4.9860 -4.9860 3.0373 3.0373 4.5771 4.5771 5.4716 5.4716 5.5596 5.5596 6.4818 6.4818 6.5985 6.5985 6.9275 6.9275 7.6712 7.6712 9.9662 9.9662 10.0189 10.0189 10.0873 10.0873 10.6304 10.6304 k = 0.0000 0.0333 0.2813 ( 3194 PWs) bands (ev): -5.6115 -5.6115 -4.9823 -4.9823 3.0424 3.0424 4.5490 4.5490 5.4698 5.4698 5.5574 5.5574 6.4190 6.4190 6.5749 6.5749 6.9902 6.9902 7.7012 7.7012 9.9284 9.9284 10.0115 10.0115 10.0828 10.0828 10.6655 10.6655 k = 0.0000 0.0444 0.2813 ( 3190 PWs) bands (ev): -5.6054 -5.6054 -4.9770 -4.9770 3.0495 3.0495 4.5107 4.5107 5.4661 5.4661 5.5553 5.5553 6.3427 6.3427 6.5514 6.5514 7.0572 7.0572 7.7422 7.7422 9.8827 9.8827 9.9993 9.9993 10.0849 10.0849 10.6699 10.6699 k = 0.0000 0.0556 0.2813 ( 3190 PWs) bands (ev): -5.5976 -5.5976 -4.9703 -4.9703 3.0586 3.0586 4.4631 4.4631 5.4599 5.4599 5.5543 5.5543 6.2588 6.2588 6.5251 6.5251 7.1258 7.1258 7.7934 7.7934 9.8348 9.8348 9.9826 9.9826 10.0926 10.0926 10.6717 10.6717 k = 0.0000 0.0667 0.2813 ( 3190 PWs) bands (ev): -5.5880 -5.5880 -4.9622 -4.9622 3.0697 3.0697 4.4072 4.4072 5.4503 5.4503 5.5549 5.5549 6.1697 6.1697 6.4951 6.4951 7.1951 7.1951 7.8539 7.8539 9.7880 9.7880 9.9622 9.9622 10.1047 10.1047 10.6731 10.6731 k = 0.0000 0.0778 0.2813 ( 3198 PWs) bands (ev): -5.5768 -5.5768 -4.9527 -4.9527 3.0827 3.0827 4.3441 4.3441 5.4373 5.4373 5.5575 5.5575 6.0767 6.0767 6.4609 6.4609 7.2647 7.2647 7.9226 7.9226 9.7444 9.7444 9.9388 9.9388 10.1202 10.1202 10.6744 10.6744 k = 0.0000 0.0889 0.2813 ( 3198 PWs) bands (ev): -5.5639 -5.5639 -4.9418 -4.9418 3.0976 3.0976 4.2749 4.2749 5.4210 5.4210 5.5618 5.5618 5.9805 5.9805 6.4228 6.4228 7.3345 7.3345 7.9986 7.9986 9.7049 9.7049 9.9133 9.9133 10.1387 10.1387 10.6755 10.6755 k = 0.0000 0.1000 0.2813 ( 3194 PWs) bands (ev): -5.5494 -5.5494 -4.9297 -4.9297 3.1144 3.1144 4.2005 4.2005 5.4017 5.4017 5.5676 5.5676 5.8814 5.8814 6.3808 6.3808 7.4044 7.4044 8.0810 8.0810 9.6700 9.6700 9.8863 9.8863 10.1598 10.1598 10.6763 10.6763 k = 0.0000 0.1111 0.2813 ( 3196 PWs) bands (ev): -5.5333 -5.5333 -4.9163 -4.9163 3.1329 3.1329 4.1218 4.1218 5.3799 5.3799 5.5744 5.5744 5.7800 5.7800 6.3353 6.3353 7.4745 7.4745 8.1690 8.1690 9.6400 9.6400 9.8584 9.8584 10.1833 10.1833 10.6768 10.6768 k = 0.0000 0.1222 0.2813 ( 3208 PWs) bands (ev): -5.5156 -5.5156 -4.9017 -4.9017 3.1532 3.1532 4.0398 4.0398 5.3559 5.3559 5.5819 5.5819 5.6766 5.6766 6.2866 6.2866 7.5448 7.5448 8.2617 8.2617 9.6151 9.6151 9.8302 9.8302 10.2089 10.2089 10.6767 10.6767 k = 0.0000 0.1333 0.2813 ( 3212 PWs) bands (ev): -5.4964 -5.4964 -4.8861 -4.8861 3.1750 3.1750 3.9553 3.9553 5.3301 5.3301 5.5696 5.5696 5.5916 5.5916 6.2351 6.2351 7.6152 7.6152 8.3587 8.3587 9.5951 9.5951 9.8025 9.8025 10.2366 10.2366 10.6760 10.6760 k = 0.0000 0.1444 0.2813 ( 3204 PWs) bands (ev): -5.4758 -5.4758 -4.8695 -4.8695 3.1984 3.1984 3.8689 3.8689 5.3027 5.3027 5.4641 5.4641 5.5986 5.5986 6.1811 6.1811 7.6857 7.6857 8.4592 8.4592 9.5800 9.5800 9.7757 9.7757 10.2661 10.2661 10.6746 10.6746 k = 0.0000 0.1556 0.2813 ( 3208 PWs) bands (ev): -5.4537 -5.4537 -4.8519 -4.8519 3.2232 3.2232 3.7812 3.7812 5.2740 5.2740 5.3567 5.3567 5.6066 5.6066 6.1250 6.1250 7.7561 7.7561 8.5627 8.5627 9.5697 9.5697 9.7507 9.7507 10.2974 10.2974 10.6722 10.6722 k = 0.0000 0.1667 0.2813 ( 3210 PWs) bands (ev): -5.4302 -5.4302 -4.8335 -4.8335 3.2492 3.2492 3.6930 3.6930 5.2444 5.2444 5.2485 5.2485 5.6143 5.6143 6.0672 6.0672 7.8261 7.8261 8.6688 8.6688 9.5638 9.5638 9.7280 9.7280 10.3301 10.3301 10.6688 10.6688 k = 0.0000 0.1778 0.2813 ( 3214 PWs) bands (ev): -5.4054 -5.4054 -4.8144 -4.8144 3.2762 3.2762 3.6046 3.6046 5.1403 5.1403 5.2139 5.2139 5.6213 5.6213 6.0081 6.0081 7.8954 7.8954 8.7770 8.7770 9.5623 9.5623 9.7084 9.7084 10.3641 10.3641 10.6639 10.6639 k = 0.0000 0.1889 0.2813 ( 3226 PWs) bands (ev): -5.3794 -5.3794 -4.7947 -4.7947 3.3039 3.3039 3.5167 3.5167 5.0325 5.0325 5.1829 5.1829 5.6276 5.6276 5.9480 5.9480 7.9636 7.9636 8.8868 8.8868 9.5648 9.5648 9.6928 9.6928 10.3993 10.3993 10.6567 10.6567 k = 0.0000 0.2000 0.2813 ( 3222 PWs) bands (ev): -5.3522 -5.3522 -4.7744 -4.7744 3.3317 3.3317 3.4299 3.4299 4.9257 4.9257 5.1516 5.1516 5.6327 5.6327 5.8872 5.8872 8.0302 8.0302 8.9979 8.9979 9.5710 9.5710 9.6819 9.6819 10.4353 10.4353 10.6451 10.6451 k = 0.0000 0.2111 0.2813 ( 3222 PWs) bands (ev): -5.3239 -5.3239 -4.7539 -4.7539 3.3393 3.3393 3.3645 3.3645 4.8207 4.8207 5.1202 5.1202 5.6365 5.6365 5.8262 5.8262 8.0945 8.0945 9.1095 9.1095 9.5809 9.5809 9.6767 9.6767 10.4720 10.4720 10.6235 10.6235 k = 0.0000 0.2222 0.2813 ( 3226 PWs) bands (ev): -5.2946 -5.2946 -4.7330 -4.7330 3.2580 3.2580 3.3888 3.3888 4.7181 4.7181 5.0888 5.0888 5.6387 5.6387 5.7652 5.7652 8.1558 8.1558 9.2210 9.2210 9.5942 9.5942 9.6779 9.6779 10.5090 10.5090 10.5830 10.5830 k = 0.0000 0.2333 0.2813 ( 3226 PWs) bands (ev): -5.2643 -5.2643 -4.7121 -4.7121 3.1758 3.1758 3.4146 3.4146 4.6192 4.6192 5.0576 5.0576 5.6389 5.6389 5.7047 5.7047 8.2135 8.2135 9.3313 9.3313 9.6109 9.6109 9.6863 9.6863 10.5220 10.5220 10.5480 10.5480 k = 0.0000 0.2444 0.2813 ( 3234 PWs) bands (ev): -5.2331 -5.2331 -4.6912 -4.6912 3.0957 3.0957 3.4378 3.4378 4.5253 4.5253 5.0269 5.0269 5.6334 5.6334 5.6485 5.6485 8.2667 8.2667 9.4384 9.4384 9.6314 9.6314 9.7024 9.7024 10.4568 10.4568 10.5840 10.5840 k = 0.0000 0.2556 0.2813 ( 3228 PWs) bands (ev): -5.2012 -5.2012 -4.6704 -4.6704 3.0181 3.0181 3.4568 3.4568 4.4382 4.4382 4.9969 4.9969 5.5829 5.5829 5.6359 5.6359 8.3150 8.3150 9.5391 9.5391 9.6562 9.6562 9.7263 9.7263 10.3929 10.3929 10.6201 10.6201 k = 0.0000 0.2667 0.2813 ( 3218 PWs) bands (ev): -5.1686 -5.1686 -4.6500 -4.6500 2.9434 2.9434 3.4694 3.4694 4.3603 4.3603 4.9675 4.9675 5.5246 5.5246 5.6297 5.6297 8.3578 8.3578 9.6272 9.6272 9.6863 9.6863 9.7586 9.7586 10.3390 10.3390 10.6545 10.6545 k = 0.0000 0.2778 0.2813 ( 3214 PWs) bands (ev): -5.1354 -5.1354 -4.6301 -4.6301 2.8718 2.8718 3.4729 3.4729 4.2943 4.2943 4.9391 4.9391 5.4672 5.4672 5.6213 5.6213 8.3951 8.3951 9.6909 9.6909 9.7247 9.7247 9.7988 9.7988 10.3052 10.3052 10.6841 10.6842 k = 0.0000 0.2889 0.2813 ( 3212 PWs) bands (ev): -5.1018 -5.1018 -4.6108 -4.6108 2.8036 2.8036 3.4647 3.4647 4.2433 4.2433 4.9118 4.9118 5.4111 5.4111 5.6105 5.6105 8.4269 8.4269 9.7274 9.7274 9.7636 9.7636 9.8450 9.8450 10.3037 10.3037 10.7039 10.7039 k = 0.0000 0.3000 0.2813 ( 3210 PWs) bands (ev): -5.0678 -5.0678 -4.5923 -4.5923 2.7391 2.7391 3.4425 3.4425 4.2094 4.2094 4.8857 4.8857 5.3564 5.3564 5.5971 5.5971 8.4536 8.4536 9.7384 9.7384 9.7926 9.7926 9.8988 9.8988 10.3407 10.3407 10.7205 10.7206 k = 0.0000 0.3111 0.2813 ( 3210 PWs) bands (ev): -5.0336 -5.0336 -4.5748 -4.5748 2.6786 2.6786 3.4060 3.4060 4.1932 4.1932 4.8609 4.8609 5.3033 5.3033 5.5809 5.5809 8.4759 8.4759 9.7141 9.7141 9.8257 9.8257 9.9617 9.9617 10.4082 10.4082 10.7409 10.7409 k = 0.0000 0.3222 0.2813 ( 3206 PWs) bands (ev): -4.9992 -4.9992 -4.5584 -4.5584 2.6222 2.6222 3.3569 3.3569 4.1933 4.1933 4.8376 4.8376 5.2520 5.2520 5.5620 5.5620 8.4944 8.4944 9.6668 9.6668 9.8633 9.8633 10.0322 10.0322 10.4912 10.4912 10.7680 10.7680 k = 0.0000 0.3333 0.2813 ( 3204 PWs) bands (ev): -4.9649 -4.9649 -4.5432 -4.5432 2.5702 2.5702 3.2979 3.2979 4.2069 4.2069 4.8159 4.8159 5.2026 5.2026 5.5403 5.5403 8.5099 8.5099 9.6082 9.6082 9.9034 9.9034 10.1085 10.1085 10.5756 10.5756 10.8033 10.8033 k = 0.0000 0.3444 0.2813 ( 3200 PWs) bands (ev): -4.9307 -4.9307 -4.5295 -4.5295 2.5228 2.5228 3.2320 3.2320 4.2312 4.2312 4.7959 4.7959 5.1551 5.1551 5.5157 5.5157 8.5233 8.5233 9.5444 9.5444 9.9453 9.9453 10.1892 10.1892 10.6490 10.6490 10.8370 10.8371 k = 0.0000 0.3556 0.2813 ( 3196 PWs) bands (ev): -4.8967 -4.8967 -4.5174 -4.5174 2.4801 2.4801 3.1621 3.1621 4.2636 4.2636 4.7777 4.7777 5.1097 5.1097 5.4884 5.4884 8.5353 8.5353 9.4784 9.4784 9.9887 9.9887 10.2730 10.2730 10.7060 10.7060 10.8565 10.8565 k = 0.0000 0.3667 0.2813 ( 3196 PWs) bands (ev): -4.8632 -4.8632 -4.5069 -4.5069 2.4424 2.4424 3.0902 3.0902 4.3020 4.3020 4.7613 4.7613 5.0665 5.0665 5.4583 5.4583 8.5466 8.5466 9.4121 9.4121 10.0333 10.0333 10.3585 10.3585 10.7506 10.7506 10.8672 10.8672 k = 0.0000 0.3778 0.2813 ( 3196 PWs) bands (ev): -4.8303 -4.8303 -4.4983 -4.4983 2.4098 2.4098 3.0180 3.0180 4.3449 4.3449 4.7470 4.7470 5.0256 5.0256 5.4256 5.4256 8.5578 8.5578 9.3466 9.3466 10.0791 10.0791 10.4444 10.4444 10.7885 10.7885 10.8718 10.8718 k = 0.0000 0.3889 0.2813 ( 3196 PWs) bands (ev): -4.7980 -4.7980 -4.4916 -4.4916 2.3825 2.3825 2.9467 2.9467 4.3912 4.3912 4.7347 4.7347 4.9869 4.9869 5.3903 5.3903 8.5695 8.5695 9.2826 9.2826 10.1257 10.1257 10.5294 10.5294 10.8228 10.8228 10.8715 10.8715 k = 0.0000 0.4000 0.2813 ( 3198 PWs) bands (ev): -4.7666 -4.7666 -4.4869 -4.4869 2.3605 2.3605 2.8771 2.8771 4.4401 4.4401 4.7246 4.7246 4.9506 4.9506 5.3525 5.3525 8.5821 8.5821 9.2206 9.2206 10.1732 10.1732 10.6121 10.6121 10.8493 10.8493 10.8726 10.8726 k = 0.0000 0.4111 0.2813 ( 3206 PWs) bands (ev): -4.7362 -4.7362 -4.4844 -4.4844 2.3440 2.3440 2.8099 2.8099 4.4909 4.4909 4.7167 4.7167 4.9167 4.9167 5.3124 5.3124 8.5960 8.5960 9.1610 9.1610 10.2212 10.2212 10.6910 10.6910 10.8469 10.8469 10.8969 10.8969 k = 0.0000 0.4222 0.2813 ( 3204 PWs) bands (ev): -4.7069 -4.7069 -4.4840 -4.4840 2.3331 2.3331 2.7458 2.7458 4.5431 4.5431 4.7112 4.7112 4.8853 4.8853 5.2700 5.2700 8.6115 8.6115 9.1038 9.1038 10.2695 10.2695 10.7636 10.7636 10.8329 10.8329 10.9284 10.9284 k = 0.0000 0.4333 0.2813 ( 3208 PWs) bands (ev): -4.6789 -4.6789 -4.4859 -4.4859 2.3277 2.3277 2.6852 2.6852 4.5960 4.5960 4.7082 4.7082 4.8563 4.8563 5.2256 5.2256 8.6290 8.6290 9.0495 9.0495 10.3181 10.3181 10.8007 10.8007 10.8426 10.8426 10.9595 10.9595 k = 0.0000 0.4444 0.2813 ( 3208 PWs) bands (ev): -4.6524 -4.6524 -4.4901 -4.4901 2.3280 2.3280 2.6285 2.6285 4.6486 4.6486 4.7087 4.7087 4.8299 4.8299 5.1793 5.1793 8.6487 8.6487 8.9980 8.9980 10.3665 10.3665 10.7793 10.7793 10.8987 10.8987 10.9887 10.9887 k = 0.0000 0.4556 0.2813 ( 3202 PWs) bands (ev): -4.6273 -4.6273 -4.4966 -4.4966 2.3339 2.3339 2.5760 2.5760 4.6927 4.6927 4.7205 4.7205 4.8060 4.8060 5.1313 5.1313 8.6708 8.6708 8.9496 8.9496 10.4145 10.4145 10.7498 10.7498 10.9501 10.9501 11.0147 11.0147 k = 0.0000 0.4667 0.2813 ( 3202 PWs) bands (ev): -4.6040 -4.6040 -4.5054 -4.5054 2.3454 2.3454 2.5279 2.5279 4.7068 4.7068 4.7645 4.7645 4.7852 4.7852 5.0817 5.0817 8.6955 8.6955 8.9042 8.9042 10.4620 10.4620 10.7162 10.7162 10.9924 10.9924 11.0362 11.0362 k = 0.0000 0.4778 0.2813 ( 3202 PWs) bands (ev): -4.5825 -4.5825 -4.5165 -4.5165 2.3625 2.3625 2.4846 2.4846 4.7145 4.7145 4.7653 4.7653 4.8186 4.8186 5.0308 5.0308 8.7229 8.7229 8.8618 8.8618 10.5086 10.5086 10.6794 10.6794 11.0246 11.0246 11.0516 11.0516 k = 0.0000 0.4889 0.2813 ( 3194 PWs) bands (ev): -4.5629 -4.5629 -4.5298 -4.5298 2.3851 2.3851 2.4463 2.4463 4.7238 4.7238 4.7491 4.7491 4.8723 4.8723 4.9788 4.9788 8.7531 8.7531 8.8225 8.8225 10.5540 10.5540 10.6398 10.6398 11.0463 11.0463 11.0591 11.0591 k = 0.0000 0.5000 0.2813 ( 3192 PWs) bands (ev): -4.5453 -4.5453 -4.5453 -4.5453 2.4130 2.4130 2.4130 2.4130 4.7352 4.7352 4.7352 4.7352 4.9259 4.9259 4.9259 4.9259 8.7863 8.7863 8.7863 8.7863 10.5978 10.5978 10.5978 10.5978 11.0577 11.0577 11.0577 11.0577 k = 0.0000 0.5000 0.2813 ( 3192 PWs) bands (ev): -4.5453 -4.5453 -4.5453 -4.5453 2.4130 2.4130 2.4130 2.4130 4.7352 4.7352 4.7352 4.7352 4.9259 4.9259 4.9259 4.9259 8.7863 8.7863 8.7863 8.7863 10.5978 10.5978 10.5978 10.5978 11.0577 11.0577 11.0577 11.0577 k = 0.0111 0.5000 0.2813 ( 3192 PWs) bands (ev): -4.5453 -4.5453 -4.5453 -4.5453 2.4138 2.4138 2.4144 2.4144 4.7270 4.7270 4.7341 4.7341 4.9260 4.9260 4.9346 4.9346 8.7824 8.7824 8.7842 8.7842 10.5997 10.5997 10.6015 10.6015 11.0538 11.0538 11.0611 11.0611 k = 0.0222 0.5000 0.2813 ( 3204 PWs) bands (ev): -4.5453 -4.5453 -4.5453 -4.5453 2.4166 2.4166 2.4178 2.4178 4.7114 4.7114 4.7238 4.7238 4.9348 4.9348 4.9501 4.9501 8.7725 8.7725 8.7761 8.7761 10.6067 10.6067 10.6106 10.6106 11.0494 11.0494 11.0644 11.0644 k = 0.0333 0.5000 0.2813 ( 3208 PWs) bands (ev): -4.5453 -4.5453 -4.5453 -4.5453 2.4215 2.4215 2.4233 2.4233 4.6911 4.6911 4.7067 4.7067 4.9497 4.9497 4.9697 4.9697 8.7569 8.7569 8.7621 8.7621 10.6181 10.6181 10.6246 10.6246 11.0452 11.0452 11.0680 11.0680 k = 0.0444 0.5000 0.2813 ( 3208 PWs) bands (ev): -4.5452 -4.5452 -4.5452 -4.5452 2.4285 2.4285 2.4308 2.4308 4.6683 4.6683 4.6855 4.6855 4.9683 4.9683 4.9913 4.9913 8.7362 8.7362 8.7428 8.7428 10.6327 10.6327 10.6426 10.6426 11.0418 11.0418 11.0729 11.0729 k = 0.0556 0.5000 0.2813 ( 3208 PWs) bands (ev): -4.5452 -4.5452 -4.5452 -4.5452 2.4374 2.4374 2.4402 2.4402 4.6442 4.6442 4.6621 4.6621 4.9884 4.9884 5.0136 5.0136 8.7108 8.7108 8.7187 8.7187 10.6490 10.6490 10.6628 10.6628 11.0406 11.0406 11.0805 11.0805 k = 0.0667 0.5000 0.2813 ( 3208 PWs) bands (ev): -4.5452 -4.5452 -4.5452 -4.5452 2.4483 2.4483 2.4516 2.4516 4.6197 4.6197 4.6377 4.6377 5.0089 5.0089 5.0357 5.0357 8.6814 8.6814 8.6902 8.6902 10.6652 10.6652 10.6835 10.6835 11.0435 11.0435 11.0921 11.0921 k = 0.0778 0.5000 0.2813 ( 3208 PWs) bands (ev): -4.5452 -4.5452 -4.5452 -4.5452 2.4610 2.4610 2.4648 2.4648 4.5955 4.5955 4.6133 4.6133 5.0289 5.0289 5.0569 5.0569 8.6485 8.6485 8.6581 8.6581 10.6796 10.6796 10.7021 10.7021 11.0527 11.0527 11.1094 11.1094 k = 0.0889 0.5000 0.2813 ( 3204 PWs) bands (ev): -4.5452 -4.5452 -4.5451 -4.5451 2.4755 2.4755 2.4796 2.4796 4.5720 4.5720 4.5894 4.5894 5.0477 5.0477 5.0767 5.0767 8.6128 8.6128 8.6229 8.6229 10.6906 10.6906 10.7164 10.7164 11.0702 11.0702 11.1337 11.1337 k = 0.1000 0.5000 0.2813 ( 3200 PWs) bands (ev): -4.5451 -4.5451 -4.5451 -4.5451 2.4916 2.4916 2.4961 2.4961 4.5496 4.5496 4.5663 4.5663 5.0650 5.0650 5.0948 5.0948 8.5749 8.5749 8.5853 8.5853 10.6977 10.6977 10.7252 10.7252 11.0974 11.0974 11.1657 11.1657 k = 0.1111 0.5000 0.2813 ( 3200 PWs) bands (ev): -4.5451 -4.5451 -4.5451 -4.5451 2.5093 2.5093 2.5141 2.5141 4.5285 4.5285 4.5444 4.5444 5.0804 5.0804 5.1109 5.1109 8.5354 8.5354 8.5458 8.5458 10.7009 10.7009 10.7284 10.7284 11.1343 11.1343 11.2053 11.2053 k = 0.1222 0.5000 0.2813 ( 3192 PWs) bands (ev): -4.5451 -4.5451 -4.5451 -4.5451 2.5284 2.5284 2.5335 2.5335 4.5090 4.5090 4.5241 4.5241 5.0937 5.0937 5.1247 5.1247 8.4946 8.4946 8.5049 8.5049 10.7009 10.7009 10.7272 10.7272 11.1797 11.1797 11.2519 11.2519 k = 0.1333 0.5000 0.2813 ( 3192 PWs) bands (ev): -4.5452 -4.5452 -4.5451 -4.5451 2.5488 2.5488 2.5540 2.5540 4.4912 4.4912 4.5054 4.5054 5.1045 5.1045 5.1361 5.1361 8.4531 8.4531 8.4631 8.4631 10.6987 10.6987 10.7232 10.7232 11.2322 11.2322 11.3044 11.3044 k = 0.1444 0.5000 0.2813 ( 3188 PWs) bands (ev): -4.5452 -4.5452 -4.5452 -4.5452 2.5703 2.5703 2.5757 2.5757 4.4754 4.4754 4.4886 4.4886 5.1128 5.1128 5.1447 5.1447 8.4112 8.4112 8.4208 8.4208 10.6955 10.6955 10.7180 10.7180 11.2903 11.2903 11.3618 11.3618 k = 0.1556 0.5000 0.2813 ( 3192 PWs) bands (ev): -4.5452 -4.5452 -4.5452 -4.5452 2.5929 2.5929 2.5983 2.5983 4.4617 4.4617 4.4739 4.4739 5.1184 5.1184 5.1506 5.1506 8.3694 8.3694 8.3783 8.3783 10.6926 10.6926 10.7131 10.7131 11.3526 11.3526 11.4232 11.4232 k = 0.1667 0.5000 0.2813 ( 3192 PWs) bands (ev): -4.5453 -4.5453 -4.5453 -4.5453 2.6163 2.6163 2.6217 2.6217 4.4502 4.4502 4.4612 4.4612 5.1211 5.1211 5.1536 5.1536 8.3278 8.3278 8.3360 8.3360 10.6907 10.6907 10.7095 10.7095 11.4182 11.4182 11.4877 11.4877 k = 0.1778 0.5000 0.2813 ( 3192 PWs) bands (ev): -4.5454 -4.5454 -4.5454 -4.5454 2.6405 2.6405 2.6458 2.6458 4.4410 4.4410 4.4509 4.4509 5.1210 5.1210 5.1537 5.1537 8.2867 8.2867 8.2942 8.2942 10.6907 10.6907 10.7081 10.7081 11.4863 11.4863 11.5544 11.5544 k = 0.1889 0.5000 0.2813 ( 3200 PWs) bands (ev): -4.5455 -4.5455 -4.5455 -4.5455 2.6652 2.6652 2.6703 2.6703 4.4341 4.4341 4.4428 4.4428 5.1179 5.1179 5.1507 5.1507 8.2465 8.2465 8.2531 8.2531 10.6933 10.6933 10.7096 10.7096 11.5562 11.5562 11.6228 11.6228 k = 0.2000 0.5000 0.2813 ( 3188 PWs) bands (ev): -4.5457 -4.5457 -4.5457 -4.5457 2.6904 2.6904 2.6953 2.6953 4.4296 4.4296 4.4371 4.4371 5.1120 5.1120 5.1448 5.1448 8.2073 8.2073 8.2130 8.2130 10.6991 10.6991 10.7147 10.7147 11.6274 11.6274 11.6922 11.6922 k = 0.2111 0.5000 0.2813 ( 3188 PWs) bands (ev): -4.5459 -4.5459 -4.5459 -4.5459 2.7160 2.7160 2.7205 2.7205 4.4274 4.4274 4.4338 4.4338 5.1031 5.1031 5.1359 5.1359 8.1693 8.1693 8.1741 8.1741 10.7085 10.7085 10.7236 10.7236 11.6992 11.6992 11.7617 11.7617 k = 0.2222 0.5000 0.2813 ( 3188 PWs) bands (ev): -4.5461 -4.5461 -4.5461 -4.5461 2.7417 2.7417 2.7458 2.7458 4.4275 4.4275 4.4327 4.4327 5.0914 5.0914 5.1240 5.1240 8.1327 8.1327 8.1365 8.1365 10.7218 10.7218 10.7367 10.7367 11.7713 11.7713 11.8307 11.8307 k = 0.2333 0.5000 0.2813 ( 3188 PWs) bands (ev): -4.5463 -4.5463 -4.5463 -4.5463 2.7675 2.7675 2.7711 2.7711 4.4299 4.4299 4.4339 4.4339 5.0769 5.0769 5.1094 5.1094 8.0977 8.0977 8.1005 8.1005 10.7393 10.7393 10.7543 10.7543 11.8430 11.8430 11.8980 11.8980 k = 0.2444 0.5000 0.2813 ( 3184 PWs) bands (ev): -4.5466 -4.5466 -4.5466 -4.5466 2.7933 2.7933 2.7964 2.7964 4.4344 4.4344 4.4373 4.4373 5.0599 5.0599 5.0922 5.0922 8.0643 8.0643 8.0662 8.0662 10.7611 10.7611 10.7765 10.7765 11.9137 11.9137 11.9616 11.9616 k = 0.2556 0.5000 0.2813 ( 3188 PWs) bands (ev): -4.5469 -4.5469 -4.5469 -4.5469 2.8189 2.8189 2.8215 2.8215 4.4410 4.4410 4.4427 4.4427 5.0404 5.0404 5.0724 5.0724 8.0328 8.0328 8.0337 8.0337 10.7874 10.7874 10.8033 10.8033 11.9821 11.9821 12.0183 12.0183 k = 0.2667 0.5000 0.2813 ( 3192 PWs) bands (ev): -4.5472 -4.5472 -4.5472 -4.5472 2.8445 2.8445 2.8465 2.8465 4.4493 4.4493 4.4500 4.4500 5.0186 5.0186 5.0503 5.0503 8.0033 8.0033 8.0033 8.0033 10.8182 10.8182 10.8349 10.8349 12.0457 12.0457 12.0639 12.0639 k = 0.2778 0.5000 0.2813 ( 3188 PWs) bands (ev): -4.5476 -4.5476 -4.5476 -4.5476 2.8698 2.8698 2.8712 2.8712 4.4590 4.4590 4.4592 4.4592 4.9948 4.9948 5.0260 5.0260 7.9749 7.9749 7.9757 7.9757 10.8535 10.8535 10.8710 10.8710 12.0975 12.0975 12.0975 12.0975 k = 0.2889 0.5000 0.2813 ( 3188 PWs) bands (ev): -4.5479 -4.5479 -4.5479 -4.5479 2.8948 2.8948 2.8956 2.8956 4.4695 4.4695 4.4706 4.4706 4.9691 4.9691 4.9999 4.9999 7.9487 7.9487 7.9503 7.9503 10.8932 10.8932 10.9117 10.9117 12.1225 12.1225 12.1306 12.1307 k = 0.3000 0.5000 0.2813 ( 3192 PWs) bands (ev): -4.5483 -4.5483 -4.5483 -4.5483 2.9195 2.9195 2.9197 2.9197 4.4813 4.4813 4.4831 4.4831 4.9419 4.9419 4.9722 4.9722 7.9247 7.9247 7.9270 7.9270 10.9370 10.9370 10.9568 10.9568 12.1427 12.1427 12.1521 12.1521 k = 0.3111 0.5000 0.2813 ( 3188 PWs) bands (ev): -4.5487 -4.5487 -4.5487 -4.5487 2.9434 2.9434 2.9438 2.9438 4.4942 4.4942 4.4965 4.4965 4.9133 4.9133 4.9431 4.9431 7.9030 7.9030 7.9059 7.9059 10.9850 10.9850 11.0061 11.0061 12.1604 12.1604 12.1692 12.1692 k = 0.3222 0.5000 0.2813 ( 3192 PWs) bands (ev): -4.5492 -4.5492 -4.5491 -4.5491 2.9667 2.9667 2.9677 2.9677 4.5078 4.5078 4.5105 4.5105 4.8837 4.8837 4.9130 4.9130 7.8835 7.8835 7.8870 7.8870 11.0368 11.0368 11.0593 11.0593 12.1766 12.1766 12.1846 12.1846 k = 0.3333 0.5000 0.2813 ( 3200 PWs) bands (ev): -4.5496 -4.5496 -4.5496 -4.5496 2.9896 2.9896 2.9912 2.9912 4.5220 4.5220 4.5249 4.5249 4.8534 4.8534 4.8821 4.8821 7.8664 7.8664 7.8703 7.8703 11.0921 11.0921 11.1161 11.1161 12.1919 12.1919 12.1993 12.1993 k = 0.3444 0.5000 0.2813 ( 3208 PWs) bands (ev): -4.5500 -4.5500 -4.5500 -4.5500 3.0121 3.0121 3.0141 3.0141 4.5365 4.5365 4.5393 4.5393 4.8226 4.8226 4.8508 4.8508 7.8514 7.8514 7.8557 7.8557 11.1507 11.1507 11.1761 11.1761 12.2066 12.2066 12.2137 12.2137 k = 0.3556 0.5000 0.2813 ( 3204 PWs) bands (ev): -4.5504 -4.5504 -4.5504 -4.5504 3.0340 3.0340 3.0365 3.0365 4.5511 4.5511 4.5535 4.5535 4.7917 4.7917 4.8194 4.8194 7.8386 7.8386 7.8431 7.8431 11.2120 11.2120 11.2389 11.2389 12.2209 12.2209 12.2279 12.2279 k = 0.3667 0.5000 0.2813 ( 3204 PWs) bands (ev): -4.5509 -4.5509 -4.5509 -4.5509 3.0553 3.0553 3.0581 3.0581 4.5655 4.5655 4.5672 4.5672 4.7611 4.7611 4.7884 4.7884 7.8278 7.8278 7.8324 7.8324 11.2756 11.2756 11.3039 11.3039 12.2350 12.2350 12.2422 12.2422 k = 0.3778 0.5000 0.2813 ( 3204 PWs) bands (ev): -4.5513 -4.5513 -4.5513 -4.5513 3.0759 3.0759 3.0790 3.0790 4.5796 4.5796 4.5801 4.5801 4.7311 4.7311 4.7583 4.7583 7.8189 7.8189 7.8235 7.8235 11.3410 11.3410 11.3704 11.3704 12.2492 12.2492 12.2570 12.2570 k = 0.3889 0.5000 0.2813 ( 3204 PWs) bands (ev): -4.5517 -4.5517 -4.5517 -4.5517 3.0957 3.0957 3.0990 3.0990 4.5916 4.5916 4.5930 4.5930 4.7020 4.7020 4.7297 4.7297 7.8117 7.8117 7.8163 7.8163 11.4073 11.4073 11.4377 11.4377 12.2637 12.2637 12.2724 12.2724 k = 0.4000 0.5000 0.2813 ( 3200 PWs) bands (ev): -4.5521 -4.5521 -4.5521 -4.5521 3.1145 3.1145 3.1179 3.1179 4.6010 4.6010 4.6055 4.6055 4.6744 4.6744 4.7034 4.7034 7.8061 7.8061 7.8105 7.8105 11.4738 11.4738 11.5049 11.5049 12.2789 12.2789 12.2891 12.2891 k = 0.4111 0.5000 0.2813 ( 3200 PWs) bands (ev): -4.5524 -4.5524 -4.5524 -4.5524 3.1322 3.1322 3.1355 3.1355 4.6067 4.6067 4.6166 4.6166 4.6492 4.6492 4.6815 4.6815 7.8018 7.8018 7.8060 7.8060 11.5395 11.5395 11.5706 11.5706 12.2952 12.2952 12.3075 12.3075 k = 0.4222 0.5000 0.2813 ( 3200 PWs) bands (ev): -4.5527 -4.5527 -4.5527 -4.5527 3.1485 3.1485 3.1518 3.1518 4.6057 4.6057 4.6184 4.6184 4.6341 4.6341 4.6670 4.6670 7.7988 7.7988 7.8026 7.8026 11.6030 11.6030 11.6334 11.6334 12.3132 12.3132 12.3283 12.3283 k = 0.4333 0.5000 0.2813 ( 3200 PWs) bands (ev): -4.5530 -4.5530 -4.5530 -4.5530 3.1634 3.1634 3.1664 3.1664 4.5965 4.5965 4.6001 4.6001 4.6404 4.6404 4.6618 4.6618 7.7967 7.7967 7.8001 7.8001 11.6630 11.6630 11.6918 11.6918 12.3336 12.3336 12.3523 12.3523 k = 0.4444 0.5000 0.2813 ( 3200 PWs) bands (ev): -4.5533 -4.5533 -4.5533 -4.5533 3.1765 3.1765 3.1792 3.1792 4.5817 4.5817 4.5826 4.5826 4.6484 4.6484 4.6626 4.6626 7.7953 7.7953 7.7983 7.7983 11.7178 11.7178 11.7439 11.7439 12.3569 12.3569 12.3800 12.3800 k = 0.4556 0.5000 0.2813 ( 3200 PWs) bands (ev): -4.5535 -4.5535 -4.5535 -4.5535 3.1876 3.1876 3.1899 3.1899 4.5660 4.5660 4.5685 4.5685 4.6555 4.6555 4.6654 4.6654 7.7946 7.7946 7.7970 7.7970 11.7658 11.7658 11.7881 11.7881 12.3836 12.3836 12.4117 12.4117 k = 0.4667 0.5000 0.2813 ( 3200 PWs) bands (ev): -4.5536 -4.5536 -4.5536 -4.5536 3.1966 3.1966 3.1984 3.1984 4.5535 4.5535 4.5561 4.5561 4.6614 4.6614 4.6682 4.6682 7.7942 7.7942 7.7961 7.7961 11.8053 11.8053 11.8229 11.8229 12.4137 12.4137 12.4466 12.4466 k = 0.4778 0.5000 0.2813 ( 3204 PWs) bands (ev): -4.5538 -4.5538 -4.5538 -4.5538 3.2033 3.2033 3.2045 3.2045 4.5446 4.5446 4.5466 4.5466 4.6659 4.6659 4.6702 4.6702 7.7942 7.7942 7.7955 7.7955 11.8353 11.8353 11.8473 11.8473 12.4465 12.4465 12.4822 12.4822 k = 0.4889 0.5000 0.2813 ( 3200 PWs) bands (ev): -4.5538 -4.5538 -4.5538 -4.5538 3.2075 3.2075 3.2081 3.2081 4.5394 4.5394 4.5405 4.5405 4.6690 4.6690 4.6711 4.6711 7.7943 7.7943 7.7950 7.7950 11.8547 11.8547 11.8609 11.8609 12.4796 12.4796 12.5091 12.5091 k = 0.5000 0.5000 0.2813 ( 3208 PWs) bands (ev): -4.5539 -4.5539 -4.5539 -4.5539 3.2091 3.2091 3.2091 3.2091 4.5380 4.5380 4.5380 4.5380 4.6707 4.6707 4.6707 4.6707 7.7946 7.7946 7.7946 7.7946 11.8633 11.8633 11.8633 11.8633 12.5065 12.5065 12.5065 12.5065 k = 0.5000 0.5000 0.2813 ( 3208 PWs) bands (ev): -4.5539 -4.5539 -4.5539 -4.5539 3.2091 3.2091 3.2091 3.2091 4.5380 4.5380 4.5380 4.5380 4.6707 4.6707 4.6707 4.6707 7.7946 7.7946 7.7946 7.7946 11.8633 11.8633 11.8633 11.8633 12.5065 12.5065 12.5065 12.5065 k = 0.4921 0.4921 0.2813 ( 3204 PWs) bands (ev): -4.5541 -4.5541 -4.5536 -4.5536 3.2057 3.2057 3.2098 3.2098 4.5380 4.5380 4.5419 4.5419 4.6686 4.6686 4.6715 4.6715 7.7943 7.7943 7.7951 7.7951 11.8521 11.8521 11.8633 11.8633 12.4751 12.4751 12.5160 12.5160 k = 0.4841 0.4841 0.2813 ( 3212 PWs) bands (ev): -4.5548 -4.5548 -4.5528 -4.5528 3.1959 3.1959 3.2119 3.2119 4.5382 4.5382 4.5530 4.5530 4.6635 4.6635 4.6725 4.6725 7.7937 7.7937 7.7960 7.7960 11.8220 11.8220 11.8607 11.8607 12.4267 12.4267 12.5160 12.5160 k = 0.4762 0.4762 0.2813 ( 3212 PWs) bands (ev): -4.5559 -4.5559 -4.5514 -4.5514 3.1801 3.1801 3.2154 3.2154 4.5385 4.5385 4.5705 4.5705 4.6554 4.6554 4.6742 4.6742 7.7932 7.7932 7.7975 7.7975 11.7748 11.7748 11.8562 11.8562 12.3714 12.3714 12.5126 12.5126 k = 0.4683 0.4683 0.2813 ( 3200 PWs) bands (ev): -4.5576 -4.5576 -4.5496 -4.5496 3.1592 3.1592 3.2203 3.2203 4.5387 4.5387 4.5918 4.5918 4.6460 4.6460 4.6767 4.6767 7.7929 7.7929 7.7996 7.7996 11.7140 11.7140 11.8498 11.8498 12.3130 12.3130 12.5070 12.5070 k = 0.4603 0.4603 0.2813 ( 3204 PWs) bands (ev): -4.5597 -4.5597 -4.5472 -4.5472 3.1343 3.1343 3.2266 3.2266 4.5386 4.5386 4.6066 4.6066 4.6442 4.6442 4.6804 4.6804 7.7935 7.7935 7.8023 7.8023 11.6434 11.6434 11.8416 11.8416 12.2529 12.2529 12.4992 12.4992 k = 0.4524 0.4524 0.2813 ( 3200 PWs) bands (ev): -4.5624 -4.5624 -4.5444 -4.5444 3.1064 3.1064 3.2343 3.2343 4.5374 4.5374 4.5992 4.5992 4.6633 4.6633 4.6875 4.6875 7.7954 7.7954 7.8057 7.8057 11.5668 11.5668 11.8314 11.8314 12.1918 12.1918 12.4892 12.4892 k = 0.4444 0.4444 0.2813 ( 3204 PWs) bands (ev): -4.5657 -4.5657 -4.5413 -4.5413 3.0765 3.0765 3.2434 3.2434 4.5323 4.5323 4.5844 4.5844 4.6796 4.6796 4.7084 4.7084 7.7992 7.7992 7.8099 7.8099 11.4874 11.4874 11.8193 11.8193 12.1300 12.1300 12.4766 12.4766 k = 0.4365 0.4365 0.2813 ( 3200 PWs) bands (ev): -4.5697 -4.5697 -4.5377 -4.5377 3.0458 3.0458 3.2538 3.2538 4.5181 4.5181 4.5741 4.5741 4.6870 4.6870 4.7417 4.7417 7.8054 7.8054 7.8149 7.8149 11.4080 11.4080 11.8054 11.8054 12.0678 12.0678 12.4612 12.4612 k = 0.4286 0.4286 0.2813 ( 3208 PWs) bands (ev): -4.5743 -4.5743 -4.5339 -4.5339 3.0150 3.0150 3.2657 3.2657 4.4927 4.4927 4.5716 4.5716 4.6931 4.6931 4.7773 4.7773 7.8143 7.8143 7.8212 7.8212 11.3307 11.3307 11.7895 11.7895 12.0054 12.0054 12.4425 12.4425 k = 0.4206 0.4206 0.2813 ( 3210 PWs) bands (ev): -4.5797 -4.5797 -4.5299 -4.5299 2.9850 2.9850 3.2791 3.2791 4.4597 4.4597 4.5740 4.5740 4.6994 4.6994 4.8126 4.8126 7.8237 7.8237 7.8314 7.8314 11.2574 11.2574 11.7717 11.7717 11.9429 11.9429 12.4197 12.4197 k = 0.4127 0.4127 0.2813 ( 3202 PWs) bands (ev): -4.5859 -4.5859 -4.5257 -4.5257 2.9565 2.9565 3.2938 3.2938 4.4215 4.4215 4.5792 4.5792 4.7062 4.7062 4.8461 4.8461 7.8317 7.8317 7.8478 7.8478 11.1895 11.1895 11.7519 11.7519 11.8804 11.8804 12.3912 12.3912 k = 0.4048 0.4048 0.2813 ( 3206 PWs) bands (ev): -4.5930 -4.5930 -4.5214 -4.5214 2.9301 2.9301 3.3099 3.3099 4.3793 4.3793 4.5864 4.5864 4.7136 4.7136 4.8769 4.8769 7.8398 7.8398 7.8695 7.8695 11.1280 11.1280 11.7298 11.7298 11.8184 11.8184 12.3536 12.3536 k = 0.3968 0.3968 0.2813 ( 3202 PWs) bands (ev): -4.6011 -4.6011 -4.5172 -4.5172 2.9063 2.9063 3.3275 3.3275 4.3341 4.3341 4.5955 4.5955 4.7217 4.7217 4.9042 4.9042 7.8485 7.8485 7.8961 7.8961 11.0737 11.0737 11.7041 11.7041 11.7582 11.7582 12.3028 12.3029 k = 0.3889 0.3889 0.2813 ( 3206 PWs) bands (ev): -4.6101 -4.6101 -4.5131 -4.5131 2.8855 2.8855 3.3465 3.3465 4.2863 4.2863 4.6064 4.6064 4.7305 4.7305 4.9273 4.9273 7.8580 7.8580 7.9277 7.9277 11.0270 11.0270 11.6686 11.6686 11.7062 11.7062 12.2398 12.2398 k = 0.3810 0.3810 0.2813 ( 3198 PWs) bands (ev): -4.6202 -4.6202 -4.5091 -4.5091 2.8682 2.8682 3.3669 3.3669 4.2364 4.2364 4.6190 4.6190 4.7401 4.7401 4.9457 4.9457 7.8684 7.8684 7.9643 7.9643 10.9881 10.9881 11.6153 11.6153 11.6702 11.6702 12.1691 12.1691 k = 0.3730 0.3730 0.2813 ( 3202 PWs) bands (ev): -4.6314 -4.6314 -4.5055 -4.5055 2.8547 2.8547 3.3888 3.3888 4.1851 4.1851 4.6334 4.6334 4.7504 4.7504 4.9591 4.9591 7.8795 7.8795 8.0059 8.0059 10.9569 10.9569 11.5539 11.5539 11.6405 11.6405 12.0947 12.0947 k = 0.3651 0.3651 0.2813 ( 3202 PWs) bands (ev): -4.6438 -4.6438 -4.5022 -4.5022 2.8452 2.8452 3.4121 3.4121 4.1329 4.1329 4.6497 4.6497 4.7615 4.7615 4.9672 4.9672 7.8916 7.8916 8.0525 8.0525 10.9327 10.9327 11.4903 11.4903 11.6116 11.6116 12.0193 12.0193 k = 0.3571 0.3571 0.2813 ( 3202 PWs) bands (ev): -4.6573 -4.6573 -4.4995 -4.4995 2.8399 2.8399 3.4368 3.4368 4.0803 4.0803 4.6679 4.6679 4.7734 4.7734 4.9699 4.9699 7.9045 7.9045 8.1039 8.1039 10.9147 10.9147 11.4254 11.4254 11.5822 11.5822 11.9454 11.9455 k = 0.3492 0.3492 0.2813 ( 3198 PWs) bands (ev): -4.6721 -4.6721 -4.4972 -4.4972 2.8391 2.8391 3.4630 3.4630 4.0279 4.0279 4.6881 4.6881 4.7862 4.7862 4.9673 4.9673 7.9183 7.9183 8.1601 8.1601 10.9013 10.9013 11.3595 11.3595 11.5522 11.5522 11.8752 11.8752 k = 0.3413 0.3413 0.2813 ( 3202 PWs) bands (ev): -4.6881 -4.6881 -4.4957 -4.4957 2.8428 2.8428 3.4907 3.4907 3.9762 3.9762 4.7103 4.7103 4.7998 4.7998 4.9595 4.9595 7.9329 7.9329 8.2208 8.2208 10.8905 10.8905 11.2926 11.2926 11.5215 11.5215 11.8109 11.8109 k = 0.3333 0.3333 0.2813 ( 3196 PWs) bands (ev): -4.7054 -4.7054 -4.4949 -4.4949 2.8510 2.8510 3.5198 3.5198 3.9257 3.9257 4.7344 4.7344 4.8143 4.8143 4.9469 4.9469 7.9482 7.9482 8.2858 8.2858 10.8796 10.8796 11.2247 11.2247 11.4902 11.4902 11.7550 11.7550 k = 0.3254 0.3254 0.2813 ( 3194 PWs) bands (ev): -4.7239 -4.7239 -4.4950 -4.4950 2.8638 2.8638 3.5504 3.5504 3.8768 3.8768 4.7606 4.7606 4.8296 4.8296 4.9299 4.9299 7.9643 7.9643 8.3550 8.3550 10.8656 10.8656 11.1556 11.1556 11.4584 11.4584 11.7102 11.7102 k = 0.3175 0.3175 0.2813 ( 3196 PWs) bands (ev): -4.7437 -4.7437 -4.4960 -4.4960 2.8811 2.8811 3.5824 3.5824 3.8301 3.8301 4.7887 4.7887 4.8455 4.8455 4.9093 4.9093 7.9810 7.9810 8.4282 8.4282 10.8454 10.8454 11.0850 11.0850 11.4261 11.4261 11.6782 11.6782 k = 0.3095 0.3095 0.2813 ( 3200 PWs) bands (ev): -4.7647 -4.7647 -4.4980 -4.4980 2.9028 2.9028 3.6160 3.6160 3.7859 3.7859 4.8188 4.8188 4.8603 4.8603 4.8875 4.8875 7.9982 7.9982 8.5051 8.5051 10.8168 10.8168 11.0130 11.0130 11.3933 11.3933 11.6576 11.6576 k = 0.3016 0.3016 0.2813 ( 3202 PWs) bands (ev): -4.7869 -4.7869 -4.5011 -4.5011 2.9287 2.9287 3.6509 3.6509 3.7446 3.7446 4.8481 4.8481 4.8551 4.8551 4.8867 4.8867 8.0159 8.0159 8.5855 8.5855 10.7788 10.7788 10.9392 10.9392 11.3599 11.3599 11.6299 11.6299 k = 0.2937 0.2937 0.2813 ( 3206 PWs) bands (ev): -4.8102 -4.8102 -4.5053 -4.5053 2.9585 2.9585 3.6868 3.6868 3.7071 3.7071 4.8246 4.8246 4.8851 4.8851 4.9046 4.9046 8.0340 8.0340 8.6692 8.6692 10.7317 10.7317 10.8636 10.8636 11.3260 11.3260 11.5662 11.5662 k = 0.2857 0.2857 0.2813 ( 3206 PWs) bands (ev): -4.8347 -4.8347 -4.5106 -4.5106 2.9919 2.9919 3.6715 3.6715 3.7258 3.7258 4.7946 4.7946 4.9195 4.9195 4.9263 4.9263 8.0521 8.0521 8.7559 8.7559 10.6770 10.6770 10.7860 10.7860 11.2915 11.2915 11.4870 11.4870 k = 0.2778 0.2778 0.2813 ( 3210 PWs) bands (ev): -4.8601 -4.8601 -4.5171 -4.5171 3.0284 3.0284 3.6408 3.6408 3.7652 3.7652 4.7640 4.7640 4.9456 4.9456 4.9595 4.9595 8.0702 8.0702 8.8455 8.8455 10.6162 10.6162 10.7065 10.7065 11.2563 11.2563 11.4034 11.4034 k = 0.2698 0.2698 0.2813 ( 3210 PWs) bands (ev): -4.8865 -4.8865 -4.5249 -4.5249 3.0675 3.0675 3.6141 3.6141 3.8061 3.8061 4.7341 4.7341 4.9691 4.9691 4.9983 4.9983 8.0881 8.0881 8.9378 8.9378 10.5506 10.5506 10.6254 10.6254 11.2192 11.2192 11.3191 11.3191 k = 0.2619 0.2619 0.2813 ( 3206 PWs) bands (ev): -4.9138 -4.9138 -4.5338 -4.5338 3.1084 3.1084 3.5915 3.5915 3.8485 3.8485 4.7058 4.7058 4.9936 4.9936 5.0388 5.0388 8.1055 8.1055 9.0325 9.0325 10.4807 10.4807 10.5438 10.5438 11.1758 11.1758 11.2397 11.2397 k = 0.2540 0.2540 0.2813 ( 3206 PWs) bands (ev): -4.9418 -4.9418 -4.5439 -4.5439 3.1502 3.1502 3.5733 3.5733 3.8923 3.8923 4.6806 4.6806 5.0195 5.0195 5.0806 5.0806 8.1221 8.1221 9.1295 9.1295 10.4058 10.4058 10.4635 10.4635 11.1124 11.1124 11.1798 11.1798 k = 0.2460 0.2460 0.2813 ( 3204 PWs) bands (ev): -4.9705 -4.9705 -4.5553 -4.5553 3.1919 3.1919 3.5596 3.5596 3.9377 3.9377 4.6596 4.6596 5.0466 5.0466 5.1237 5.1237 8.1376 8.1376 9.2285 9.2285 10.3246 10.3246 10.3867 10.3867 11.0306 11.0306 11.1384 11.1384 k = 0.2381 0.2381 0.2813 ( 3210 PWs) bands (ev): -4.9998 -4.9998 -4.5678 -4.5678 3.2322 3.2322 3.5504 3.5504 3.9845 3.9845 4.6443 4.6443 5.0752 5.0752 5.1676 5.1676 8.1516 8.1516 9.3292 9.3292 10.2369 10.2369 10.3144 10.3144 10.9437 10.9437 11.1030 11.1030 k = 0.2302 0.2302 0.2813 ( 3210 PWs) bands (ev): -5.0296 -5.0296 -4.5813 -4.5813 3.2699 3.2699 3.5459 3.5459 4.0328 4.0328 4.6363 4.6363 5.1052 5.1052 5.2122 5.2122 8.1638 8.1638 9.4316 9.4316 10.1440 10.1440 10.2458 10.2458 10.8563 10.8563 11.0697 11.0697 k = 0.2222 0.2222 0.2813 ( 3200 PWs) bands (ev): -5.0597 -5.0597 -4.5959 -4.5959 3.3036 3.3036 3.5459 3.5459 4.0825 4.0825 4.6370 4.6370 5.1367 5.1367 5.2571 5.2571 8.1737 8.1737 9.5353 9.5353 10.0475 10.0475 10.1803 10.1803 10.7699 10.7699 11.0377 11.0377 k = 0.2143 0.2143 0.2813 ( 3200 PWs) bands (ev): -5.0900 -5.0900 -4.6115 -4.6115 3.3319 3.3319 3.5506 3.5506 4.1336 4.1336 4.6478 4.6478 5.1697 5.1697 5.3022 5.3022 8.1807 8.1807 9.6399 9.6399 9.9480 9.9480 10.1175 10.1175 10.6857 10.6857 11.0066 11.0066 k = 0.2063 0.2063 0.2813 ( 3204 PWs) bands (ev): -5.1204 -5.1204 -4.6280 -4.6280 3.3539 3.3539 3.5598 3.5598 4.1861 4.1861 4.6698 4.6698 5.2043 5.2043 5.3470 5.3470 8.1845 8.1845 9.7447 9.7447 9.8468 9.8468 10.0574 10.0574 10.6043 10.6043 10.9763 10.9763 k = 0.1984 0.1984 0.2813 ( 3208 PWs) bands (ev): -5.1508 -5.1508 -4.6452 -4.6452 3.3688 3.3688 3.5735 3.5735 4.2399 4.2399 4.7035 4.7035 5.2404 5.2404 5.3912 5.3912 8.1844 8.1844 9.7405 9.7405 9.8530 9.8530 10.0003 10.0003 10.5267 10.5267 10.9468 10.9468 k = 0.1905 0.1905 0.2813 ( 3216 PWs) bands (ev): -5.1811 -5.1811 -4.6631 -4.6631 3.3766 3.3766 3.5916 3.5916 4.2951 4.2951 4.7490 4.7490 5.2782 5.2782 5.4344 5.4344 8.1799 8.1799 9.6355 9.6355 9.9439 9.9439 9.9603 9.9603 10.4537 10.4537 10.9177 10.9177 k = 0.1825 0.1825 0.2813 ( 3212 PWs) bands (ev): -5.2112 -5.2112 -4.6815 -4.6815 3.3776 3.3776 3.6140 3.6140 4.3515 4.3515 4.8059 4.8059 5.3177 5.3177 5.4762 5.4762 8.1705 8.1705 9.5286 9.5286 9.8945 9.8945 10.0635 10.0635 10.3864 10.3864 10.8888 10.8888 k = 0.1746 0.1746 0.2813 ( 3216 PWs) bands (ev): -5.2409 -5.2409 -4.7004 -4.7004 3.3724 3.3724 3.6405 3.6405 4.4091 4.4091 4.8733 4.8733 5.3589 5.3589 5.5161 5.5161 8.1556 8.1556 9.4206 9.4206 9.8469 9.8469 10.1646 10.1646 10.3275 10.3275 10.8594 10.8594 k = 0.1667 0.1667 0.2813 ( 3220 PWs) bands (ev): -5.2702 -5.2702 -4.7196 -4.7196 3.3620 3.3620 3.6710 3.6710 4.4678 4.4678 4.9500 4.9500 5.4018 5.4018 5.5538 5.5538 8.1349 8.1349 9.3119 9.3119 9.8028 9.8028 10.2327 10.2327 10.3056 10.3056 10.8281 10.8281 k = 0.1587 0.1587 0.2813 ( 3212 PWs) bands (ev): -5.2988 -5.2988 -4.7390 -4.7390 3.3473 3.3473 3.7053 3.7053 4.5276 4.5276 5.0347 5.0347 5.4466 5.4466 5.5886 5.5886 8.1081 8.1081 9.2028 9.2028 9.7625 9.7625 10.2037 10.2037 10.3830 10.3830 10.7926 10.7926 k = 0.1508 0.1508 0.2813 ( 3214 PWs) bands (ev): -5.3268 -5.3268 -4.7585 -4.7585 3.3294 3.3294 3.7432 3.7432 4.5884 4.5884 5.1260 5.1260 5.4931 5.4931 5.6202 5.6202 8.0750 8.0750 9.0936 9.0936 9.7263 9.7263 10.1626 10.1626 10.4696 10.4696 10.7528 10.7528 k = 0.1429 0.1429 0.2813 ( 3222 PWs) bands (ev): -5.3540 -5.3540 -4.7779 -4.7779 3.3090 3.3090 3.7845 3.7845 4.6499 4.6499 5.2227 5.2227 5.5416 5.5416 5.6482 5.6482 8.0357 8.0357 8.9846 8.9846 9.6946 9.6946 10.1260 10.1260 10.5331 10.5331 10.7198 10.7198 k = 0.1349 0.1349 0.2813 ( 3214 PWs) bands (ev): -5.3803 -5.3803 -4.7971 -4.7971 3.2871 3.2871 3.8290 3.8290 4.7122 4.7122 5.3233 5.3233 5.5919 5.5919 5.6721 5.6721 7.9902 7.9902 8.8763 8.8763 9.6675 9.6675 10.0951 10.0951 10.5409 10.5409 10.7184 10.7184 k = 0.1270 0.1270 0.2813 ( 3218 PWs) bands (ev): -5.4057 -5.4057 -4.8159 -4.8159 3.2642 3.2642 3.8764 3.8764 4.7749 4.7749 5.4265 5.4265 5.6442 5.6442 5.6917 5.6917 7.9389 7.9389 8.7690 8.7690 9.6453 9.6453 10.0700 10.0700 10.5017 10.5017 10.7303 10.7303 k = 0.1190 0.1190 0.2813 ( 3218 PWs) bands (ev): -5.4299 -5.4299 -4.8344 -4.8344 3.2410 3.2410 3.9263 3.9263 4.8380 4.8380 5.5309 5.5309 5.6963 5.6963 5.7090 5.7090 7.8822 7.8822 8.6631 8.6631 9.6285 9.6285 10.0503 10.0503 10.4488 10.4488 10.7310 10.7311 k = 0.1111 0.1111 0.2813 ( 3218 PWs) bands (ev): -5.4530 -5.4530 -4.8522 -4.8522 3.2178 3.2178 3.9785 3.9785 4.9012 4.9012 5.6346 5.6346 5.7142 5.7142 5.7585 5.7585 7.8206 7.8206 8.5590 8.5590 9.6173 9.6173 10.0355 10.0355 10.3947 10.3947 10.7249 10.7249 k = 0.1032 0.1032 0.2813 ( 3214 PWs) bands (ev): -5.4749 -5.4749 -4.8694 -4.8694 3.1951 3.1951 4.0327 4.0327 4.9641 4.9641 5.7189 5.7189 5.7348 5.7348 5.8209 5.8209 7.7548 7.7548 8.4572 8.4572 9.6122 9.6122 10.0251 10.0251 10.3431 10.3431 10.7168 10.7168 k = 0.0952 0.0952 0.2813 ( 3206 PWs) bands (ev): -5.4954 -5.4954 -4.8857 -4.8857 3.1732 3.1732 4.0883 4.0883 5.0265 5.0265 5.7181 5.7181 5.8259 5.8259 5.8926 5.8926 7.6854 7.6854 8.3581 8.3581 9.6134 9.6134 10.0183 10.0183 10.2956 10.2956 10.7085 10.7085 k = 0.0873 0.0873 0.2813 ( 3206 PWs) bands (ev): -5.5145 -5.5145 -4.9012 -4.9012 3.1524 3.1524 4.1450 4.1450 5.0879 5.0879 5.7123 5.7123 5.9034 5.9034 5.9770 5.9770 7.6129 7.6129 8.2623 8.2623 9.6214 9.6214 10.0146 10.0146 10.2527 10.2527 10.7009 10.7009 k = 0.0794 0.0794 0.2813 ( 3202 PWs) bands (ev): -5.5323 -5.5323 -4.9156 -4.9156 3.1328 3.1328 4.2022 4.2022 5.1479 5.1479 5.7017 5.7017 5.9725 5.9725 6.0674 6.0674 7.5380 7.5380 8.1704 8.1704 9.6363 9.6363 10.0132 10.0132 10.2148 10.2148 10.6941 10.6941 k = 0.0714 0.0714 0.2813 ( 3198 PWs) bands (ev): -5.5485 -5.5485 -4.9290 -4.9290 3.1146 3.1146 4.2594 4.2594 5.2058 5.2058 5.6868 5.6868 6.0391 6.0391 6.1567 6.1567 7.4614 7.4614 8.0830 8.0830 9.6585 9.6585 10.0136 10.0136 10.1818 10.1818 10.6883 10.6883 k = 0.0635 0.0635 0.2813 ( 3194 PWs) bands (ev): -5.5631 -5.5631 -4.9412 -4.9412 3.0981 3.0981 4.3157 4.3157 5.2610 5.2610 5.6683 5.6683 6.1054 6.1054 6.2414 6.2414 7.3834 7.3834 8.0009 8.0009 9.6879 9.6879 10.0151 10.0151 10.1536 10.1536 10.6834 10.6834 k = 0.0556 0.0556 0.2813 ( 3196 PWs) bands (ev): -5.5761 -5.5761 -4.9521 -4.9521 3.0832 3.0832 4.3704 4.3704 5.3125 5.3125 5.6472 5.6472 6.1721 6.1721 6.3198 6.3198 7.3048 7.3048 7.9250 7.9250 9.7244 9.7244 10.0171 10.0171 10.1303 10.1303 10.6794 10.6794 k = 0.0476 0.0476 0.2813 ( 3192 PWs) bands (ev): -5.5875 -5.5875 -4.9617 -4.9617 3.0702 3.0702 4.4225 4.4225 5.3594 5.3594 5.6247 5.6247 6.2392 6.2392 6.3906 6.3906 7.2261 7.2261 7.8562 7.8562 9.7675 9.7675 10.0192 10.0192 10.1118 10.1118 10.6760 10.6760 k = 0.0397 0.0397 0.2813 ( 3188 PWs) bands (ev): -5.5972 -5.5972 -4.9700 -4.9700 3.0590 3.0590 4.4707 4.4707 5.4002 5.4002 5.6025 5.6025 6.3060 6.3060 6.4530 6.4530 7.1480 7.1480 7.7954 7.7954 9.8159 9.8159 10.0208 10.0208 10.0981 10.0981 10.6733 10.6733 k = 0.0317 0.0317 0.2813 ( 3196 PWs) bands (ev): -5.6052 -5.6052 -4.9768 -4.9768 3.0498 3.0498 4.5136 4.5136 5.4333 5.4333 5.5830 5.5830 6.3715 6.3715 6.5066 6.5066 7.0715 7.0715 7.7437 7.7437 9.8677 9.8677 10.0216 10.0216 10.0894 10.0894 10.6706 10.6706 k = 0.0238 0.0238 0.2813 ( 3198 PWs) bands (ev): -5.6114 -5.6114 -4.9821 -4.9821 3.0426 3.0426 4.5496 4.5496 5.4565 5.4565 5.5688 5.5688 6.4332 6.4332 6.5520 6.5520 6.9980 6.9980 7.7021 7.7021 9.9188 9.9188 10.0218 10.0218 10.0860 10.0860 10.6656 10.6657 k = 0.0159 0.0159 0.2813 ( 3198 PWs) bands (ev): -5.6158 -5.6158 -4.9860 -4.9860 3.0374 3.0374 4.5770 4.5770 5.4686 5.4686 5.5623 5.5623 6.4861 6.4861 6.5908 6.5908 6.9306 6.9306 7.6717 7.6717 9.9624 9.9624 10.0220 10.0220 10.0886 10.0886 10.6303 10.6303 k = 0.0079 0.0079 0.2813 ( 3206 PWs) bands (ev): -5.6185 -5.6185 -4.9883 -4.9883 3.0343 3.0343 4.5942 4.5942 5.4722 5.4722 5.5614 5.5614 6.5218 6.5218 6.6235 6.6235 6.8768 6.8768 7.6530 7.6530 9.9893 9.9893 10.0232 10.0232 10.0961 10.0961 10.5831 10.5831 k = 0.0000 0.0000 0.2813 ( 3210 PWs) bands (ev): -5.6194 -5.6194 -4.9890 -4.9890 3.0332 3.0332 4.6000 4.6000 5.4726 5.4726 5.5619 5.5619 6.5341 6.5341 6.6389 6.6389 6.8540 6.8540 7.6468 7.6468 9.9972 9.9972 10.0245 10.0245 10.1009 10.1009 10.5648 10.6719 k = 0.0000 0.5000-0.0000 ( 3224 PWs) bands (ev): -4.5781 -4.5781 -4.5781 -4.5781 2.7336 2.7336 2.7336 2.7336 4.7437 4.7437 4.7437 4.7437 4.7800 4.7800 4.7800 4.7800 8.8683 8.8683 8.8683 8.8683 10.1432 10.1432 10.1432 10.1432 10.2293 10.2293 10.2293 10.2293 k = 0.0000 0.5000 0.0113 ( 3212 PWs) bands (ev): -4.5780 -4.5780 -4.5780 -4.5780 2.7321 2.7321 2.7321 2.7321 4.7444 4.7444 4.7444 4.7444 4.7800 4.7800 4.7800 4.7800 8.8669 8.8669 8.8669 8.8669 10.1471 10.1471 10.1471 10.1471 10.2316 10.2316 10.2316 10.2316 k = 0.0000 0.5000 0.0225 ( 3204 PWs) bands (ev): -4.5776 -4.5776 -4.5776 -4.5776 2.7279 2.7279 2.7279 2.7279 4.7465 4.7465 4.7465 4.7465 4.7802 4.7802 4.7802 4.7802 8.8629 8.8629 8.8629 8.8629 10.1584 10.1584 10.1584 10.1584 10.2387 10.2387 10.2387 10.2387 k = 0.0000 0.5000 0.0338 ( 3208 PWs) bands (ev): -4.5770 -4.5770 -4.5770 -4.5770 2.7209 2.7209 2.7209 2.7209 4.7496 4.7496 4.7496 4.7496 4.7807 4.7807 4.7807 4.7807 8.8565 8.8565 8.8565 8.8565 10.1754 10.1754 10.1754 10.1754 10.2518 10.2518 10.2518 10.2518 k = 0.0000 0.5000 0.0450 ( 3204 PWs) bands (ev): -4.5761 -4.5761 -4.5761 -4.5761 2.7113 2.7113 2.7113 2.7113 4.7533 4.7533 4.7533 4.7533 4.7820 4.7820 4.7820 4.7820 8.8483 8.8483 8.8483 8.8483 10.1958 10.1958 10.1958 10.1958 10.2725 10.2725 10.2725 10.2725 k = 0.0000 0.5000 0.0563 ( 3196 PWs) bands (ev): -4.5750 -4.5750 -4.5750 -4.5750 2.6994 2.6994 2.6994 2.6994 4.7567 4.7567 4.7567 4.7567 4.7846 4.7846 4.7846 4.7846 8.8388 8.8388 8.8388 8.8388 10.2168 10.2168 10.2168 10.2168 10.3024 10.3024 10.3024 10.3024 k = 0.0000 0.5000 0.0675 ( 3202 PWs) bands (ev): -4.5737 -4.5737 -4.5737 -4.5737 2.6854 2.6854 2.6854 2.6854 4.7591 4.7591 4.7591 4.7591 4.7893 4.7893 4.7893 4.7893 8.8287 8.8287 8.8287 8.8287 10.2373 10.2373 10.2373 10.2373 10.3416 10.3416 10.3416 10.3416 k = 0.0000 0.5000 0.0788 ( 3202 PWs) bands (ev): -4.5722 -4.5722 -4.5722 -4.5722 2.6695 2.6695 2.6695 2.6695 4.7601 4.7601 4.7601 4.7601 4.7962 4.7962 4.7962 4.7962 8.8184 8.8184 8.8184 8.8184 10.2577 10.2577 10.2577 10.2577 10.3884 10.3884 10.3884 10.3884 k = 0.0000 0.5000 0.0900 ( 3196 PWs) bands (ev): -4.5705 -4.5705 -4.5705 -4.5705 2.6521 2.6521 2.6521 2.6521 4.7599 4.7599 4.7599 4.7599 4.8048 4.8048 4.8048 4.8048 8.8085 8.8085 8.8085 8.8085 10.2786 10.2786 10.2786 10.2786 10.4409 10.4409 10.4409 10.4409 k = 0.0000 0.5000 0.1013 ( 3206 PWs) bands (ev): -4.5688 -4.5688 -4.5688 -4.5688 2.6336 2.6336 2.6336 2.6336 4.7589 4.7589 4.7589 4.7589 4.8146 4.8146 4.8146 4.8146 8.7994 8.7994 8.7994 8.7994 10.3004 10.3004 10.3004 10.3004 10.4972 10.4972 10.4972 10.4972 k = 0.0000 0.5000 0.1125 ( 3204 PWs) bands (ev): -4.5668 -4.5668 -4.5668 -4.5668 2.6141 2.6141 2.6141 2.6141 4.7574 4.7574 4.7574 4.7574 4.8250 4.8250 4.8250 4.8250 8.7914 8.7914 8.7914 8.7914 10.3232 10.3232 10.3232 10.3232 10.5559 10.5559 10.5559 10.5559 k = 0.0000 0.5000 0.1238 ( 3204 PWs) bands (ev): -4.5649 -4.5649 -4.5649 -4.5649 2.5942 2.5942 2.5942 2.5942 4.7557 4.7557 4.7557 4.7557 4.8357 4.8357 4.8357 4.8357 8.7847 8.7847 8.7847 8.7847 10.3469 10.3469 10.3469 10.3469 10.6155 10.6155 10.6155 10.6155 k = 0.0000 0.5000 0.1350 ( 3206 PWs) bands (ev): -4.5628 -4.5628 -4.5628 -4.5628 2.5741 2.5741 2.5741 2.5741 4.7537 4.7537 4.7537 4.7537 4.8465 4.8465 4.8465 4.8465 8.7794 8.7794 8.7794 8.7794 10.3714 10.3714 10.3714 10.3714 10.6746 10.6746 10.6746 10.6746 k = 0.0000 0.5000 0.1463 ( 3206 PWs) bands (ev): -4.5608 -4.5608 -4.5608 -4.5608 2.5541 2.5541 2.5541 2.5541 4.7516 4.7516 4.7516 4.7516 4.8570 4.8570 4.8570 4.8570 8.7756 8.7756 8.7756 8.7756 10.3963 10.3963 10.3963 10.3963 10.7321 10.7321 10.7321 10.7321 k = 0.0000 0.5000 0.1575 ( 3194 PWs) bands (ev): -4.5587 -4.5587 -4.5587 -4.5587 2.5346 2.5346 2.5346 2.5346 4.7495 4.7495 4.7495 4.7495 4.8672 4.8672 4.8672 4.8672 8.7732 8.7732 8.7732 8.7732 10.4215 10.4215 10.4215 10.4215 10.7867 10.7867 10.7867 10.7867 k = 0.0000 0.5000 0.1688 ( 3190 PWs) bands (ev): -4.5567 -4.5567 -4.5567 -4.5567 2.5157 2.5157 2.5157 2.5157 4.7474 4.7474 4.7474 4.7474 4.8768 4.8768 4.8768 4.8768 8.7721 8.7721 8.7721 8.7721 10.4464 10.4464 10.4464 10.4464 10.8373 10.8373 10.8373 10.8373 k = 0.0000 0.5000 0.1800 ( 3198 PWs) bands (ev): -4.5548 -4.5548 -4.5548 -4.5548 2.4979 2.4979 2.4979 2.4979 4.7454 4.7454 4.7454 4.7454 4.8857 4.8857 4.8857 4.8857 8.7721 8.7721 8.7721 8.7721 10.4707 10.4707 10.4707 10.4707 10.8831 10.8831 10.8831 10.8831 k = 0.0000 0.5000 0.1913 ( 3204 PWs) bands (ev): -4.5530 -4.5530 -4.5530 -4.5530 2.4812 2.4812 2.4812 2.4812 4.7435 4.7435 4.7435 4.7435 4.8939 4.8939 4.8939 4.8939 8.7731 8.7731 8.7731 8.7731 10.4941 10.4941 10.4941 10.4941 10.9235 10.9235 10.9235 10.9235 k = 0.0000 0.5000 0.2025 ( 3188 PWs) bands (ev): -4.5513 -4.5513 -4.5513 -4.5513 2.4661 2.4661 2.4661 2.4661 4.7417 4.7417 4.7417 4.7417 4.9013 4.9013 4.9013 4.9013 8.7747 8.7747 8.7747 8.7747 10.5160 10.5160 10.5160 10.5160 10.9581 10.9581 10.9581 10.9581 k = 0.0000 0.5000 0.2138 ( 3192 PWs) bands (ev): -4.5498 -4.5498 -4.5498 -4.5498 2.4525 2.4525 2.4525 2.4525 4.7400 4.7400 4.7400 4.7400 4.9077 4.9077 4.9077 4.9077 8.7768 8.7768 8.7768 8.7768 10.5362 10.5362 10.5362 10.5362 10.9869 10.9869 10.9869 10.9869 k = 0.0000 0.5000 0.2250 ( 3190 PWs) bands (ev): -4.5484 -4.5484 -4.5484 -4.5484 2.4407 2.4407 2.4407 2.4407 4.7386 4.7386 4.7386 4.7386 4.9132 4.9132 4.9132 4.9132 8.7791 8.7791 8.7791 8.7791 10.5540 10.5540 10.5540 10.5540 11.0101 11.0101 11.0101 11.0101 k = 0.0000 0.5000 0.2363 ( 3194 PWs) bands (ev): -4.5473 -4.5473 -4.5473 -4.5473 2.4309 2.4309 2.4309 2.4309 4.7374 4.7374 4.7374 4.7374 4.9178 4.9178 4.9178 4.9178 8.7814 8.7814 8.7814 8.7814 10.5693 10.5693 10.5693 10.5693 11.0282 11.0282 11.0282 11.0282 k = 0.0000 0.5000 0.2475 ( 3194 PWs) bands (ev): -4.5464 -4.5464 -4.5464 -4.5464 2.4232 2.4232 2.4232 2.4232 4.7365 4.7365 4.7365 4.7365 4.9213 4.9213 4.9213 4.9213 8.7834 8.7834 8.7834 8.7834 10.5815 10.5815 10.5815 10.5815 11.0415 11.0415 11.0415 11.0415 k = 0.0000 0.5000 0.2588 ( 3194 PWs) bands (ev): -4.5458 -4.5458 -4.5458 -4.5458 2.4176 2.4176 2.4176 2.4176 4.7358 4.7358 4.7358 4.7358 4.9238 4.9238 4.9238 4.9238 8.7850 8.7850 8.7850 8.7850 10.5905 10.5905 10.5905 10.5905 11.0506 11.0506 11.0506 11.0506 k = 0.0000 0.5000 0.2700 ( 3200 PWs) bands (ev): -4.5454 -4.5454 -4.5454 -4.5454 2.4142 2.4142 2.4142 2.4142 4.7354 4.7354 4.7354 4.7354 4.9254 4.9254 4.9254 4.9254 8.7860 8.7860 8.7860 8.7860 10.5960 10.5960 10.5960 10.5960 11.0559 11.0559 11.0559 11.0559 k = 0.0000 0.5000 0.2813 ( 3192 PWs) bands (ev): -4.5453 -4.5453 -4.5453 -4.5453 2.4130 2.4130 2.4130 2.4130 4.7352 4.7352 4.7352 4.7352 4.9259 4.9259 4.9259 4.9259 8.7863 8.7863 8.7863 8.7863 10.5978 10.5978 10.5978 10.5978 11.0577 11.0577 11.0577 11.0577 k = 0.5000 0.5000-0.0000 ( 3196 PWs) bands (ev): -4.5852 -4.5852 -4.5852 -4.5852 3.2772 3.2772 3.2772 3.2772 4.5792 4.5792 4.5792 4.5792 5.0625 5.0625 5.0625 5.0625 7.6984 7.6984 7.6984 7.6984 10.2017 10.2017 10.2017 10.2017 12.5100 12.5100 12.5100 12.5100 k = 0.5000 0.5000 0.0113 ( 3196 PWs) bands (ev): -4.5851 -4.5851 -4.5851 -4.5851 3.2769 3.2769 3.2769 3.2769 4.5796 4.5796 4.5796 4.5796 5.0601 5.0601 5.0601 5.0601 7.6987 7.6987 7.6987 7.6987 10.2078 10.2078 10.2078 10.2078 12.5100 12.5100 12.5100 12.5100 k = 0.5000 0.5000 0.0225 ( 3188 PWs) bands (ev): -4.5847 -4.5847 -4.5847 -4.5847 3.2761 3.2761 3.2761 3.2761 4.5806 4.5806 4.5806 4.5806 5.0530 5.0530 5.0530 5.0530 7.6998 7.6998 7.6998 7.6998 10.2258 10.2258 10.2258 10.2258 12.5100 12.5100 12.5100 12.5100 k = 0.5000 0.5000 0.0338 ( 3180 PWs) bands (ev): -4.5841 -4.5841 -4.5841 -4.5841 3.2747 3.2747 3.2747 3.2747 4.5823 4.5823 4.5823 4.5823 5.0413 5.0413 5.0413 5.0413 7.7016 7.7016 7.7016 7.7016 10.2557 10.2557 10.2557 10.2557 12.5101 12.5101 12.5101 12.5101 k = 0.5000 0.5000 0.0450 ( 3180 PWs) bands (ev): -4.5833 -4.5833 -4.5833 -4.5833 3.2727 3.2727 3.2727 3.2727 4.5847 4.5847 4.5847 4.5847 5.0255 5.0255 5.0255 5.0255 7.7040 7.7040 7.7040 7.7040 10.2969 10.2969 10.2969 10.2969 12.5101 12.5101 12.5101 12.5101 k = 0.5000 0.5000 0.0563 ( 3180 PWs) bands (ev): -4.5822 -4.5822 -4.5822 -4.5822 3.2703 3.2703 3.2703 3.2703 4.5876 4.5876 4.5876 4.5876 5.0057 5.0057 5.0057 5.0057 7.7071 7.7071 7.7071 7.7071 10.3489 10.3489 10.3489 10.3489 12.5101 12.5102 12.5102 12.5102 k = 0.5000 0.5000 0.0675 ( 3180 PWs) bands (ev): -4.5810 -4.5810 -4.5810 -4.5810 3.2674 3.2674 3.2674 3.2674 4.5910 4.5910 4.5910 4.5910 4.9825 4.9825 4.9825 4.9825 7.7107 7.7107 7.7107 7.7107 10.4111 10.4111 10.4111 10.4111 12.5102 12.5102 12.5102 12.5102 k = 0.5000 0.5000 0.0788 ( 3172 PWs) bands (ev): -4.5796 -4.5796 -4.5796 -4.5796 3.2642 3.2642 3.2642 3.2642 4.5949 4.5949 4.5949 4.5949 4.9564 4.9564 4.9564 4.9564 7.7149 7.7149 7.7149 7.7149 10.4826 10.4826 10.4826 10.4826 12.5103 12.5103 12.5103 12.5103 k = 0.5000 0.5000 0.0900 ( 3176 PWs) bands (ev): -4.5780 -4.5780 -4.5780 -4.5780 3.2606 3.2606 3.2606 3.2606 4.5992 4.5992 4.5992 4.5992 4.9280 4.9280 4.9280 4.9280 7.7197 7.7197 7.7197 7.7197 10.5626 10.5626 10.5626 10.5626 12.5103 12.5103 12.5103 12.5103 k = 0.5000 0.5000 0.1013 ( 3176 PWs) bands (ev): -4.5763 -4.5763 -4.5763 -4.5763 3.2567 3.2567 3.2567 3.2567 4.6038 4.6038 4.6038 4.6038 4.8978 4.8978 4.8978 4.8978 7.7248 7.7248 7.7248 7.7248 10.6501 10.6501 10.6501 10.6501 12.5104 12.5104 12.5104 12.5104 k = 0.5000 0.5000 0.1125 ( 3184 PWs) bands (ev): -4.5744 -4.5744 -4.5744 -4.5744 3.2527 3.2527 3.2527 3.2527 4.6085 4.6085 4.6085 4.6085 4.8665 4.8665 4.8665 4.8665 7.7303 7.7303 7.7303 7.7303 10.7440 10.7440 10.7440 10.7440 12.5104 12.5104 12.5104 12.5104 k = 0.5000 0.5000 0.1238 ( 3196 PWs) bands (ev): -4.5725 -4.5725 -4.5725 -4.5725 3.2484 3.2484 3.2484 3.2484 4.6133 4.6133 4.6133 4.6133 4.8345 4.8345 4.8345 4.8345 7.7360 7.7360 7.7360 7.7360 10.8429 10.8429 10.8429 10.8429 12.5104 12.5104 12.5104 12.5104 k = 0.5000 0.5000 0.1350 ( 3212 PWs) bands (ev): -4.5706 -4.5706 -4.5706 -4.5706 3.2442 3.2442 3.2442 3.2442 4.6179 4.6179 4.6179 4.6179 4.8026 4.8026 4.8026 4.8026 7.7420 7.7420 7.7420 7.7420 10.9457 10.9457 10.9457 10.9457 12.5103 12.5103 12.5103 12.5103 k = 0.5000 0.5000 0.1463 ( 3204 PWs) bands (ev): -4.5686 -4.5686 -4.5686 -4.5686 3.2399 3.2399 3.2399 3.2399 4.6223 4.6223 4.6223 4.6223 4.7714 4.7714 4.7714 4.7714 7.7480 7.7480 7.7480 7.7480 11.0507 11.0507 11.0507 11.0507 12.5103 12.5103 12.5103 12.5103 k = 0.5000 0.5000 0.1575 ( 3212 PWs) bands (ev): -4.5667 -4.5667 -4.5667 -4.5667 3.2357 3.2357 3.2357 3.2357 4.6261 4.6261 4.6261 4.6261 4.7415 4.7415 4.7415 4.7415 7.7540 7.7540 7.7540 7.7540 11.1564 11.1564 11.1564 11.1564 12.5101 12.5101 12.5101 12.5101 k = 0.5000 0.5000 0.1688 ( 3204 PWs) bands (ev): -4.5648 -4.5648 -4.5648 -4.5648 3.2316 3.2316 3.2316 3.2316 4.6285 4.6285 4.6285 4.6285 4.7141 4.7141 4.7141 4.7141 7.7600 7.7600 7.7600 7.7600 11.2609 11.2609 11.2609 11.2609 12.5099 12.5099 12.5100 12.5100 k = 0.5000 0.5000 0.1800 ( 3204 PWs) bands (ev): -4.5629 -4.5629 -4.5629 -4.5629 3.2278 3.2278 3.2278 3.2278 4.6282 4.6282 4.6282 4.6282 4.6908 4.6908 4.6908 4.6908 7.7657 7.7657 7.7657 7.7657 11.3625 11.3625 11.3625 11.3625 12.5097 12.5097 12.5097 12.5097 k = 0.5000 0.5000 0.1913 ( 3204 PWs) bands (ev): -4.5612 -4.5612 -4.5612 -4.5612 3.2241 3.2241 3.2241 3.2241 4.6225 4.6225 4.6225 4.6225 4.6747 4.6747 4.6747 4.6747 7.7712 7.7712 7.7712 7.7712 11.4591 11.4591 11.4591 11.4591 12.5094 12.5094 12.5094 12.5094 k = 0.5000 0.5000 0.2025 ( 3204 PWs) bands (ev): -4.5596 -4.5596 -4.5596 -4.5596 3.2208 3.2208 3.2208 3.2208 4.6100 4.6100 4.6100 4.6100 4.6673 4.6673 4.6673 4.6673 7.7762 7.7762 7.7762 7.7762 11.5487 11.5487 11.5487 11.5487 12.5090 12.5090 12.5090 12.5090 k = 0.5000 0.5000 0.2138 ( 3200 PWs) bands (ev): -4.5582 -4.5582 -4.5582 -4.5582 3.2178 3.2178 3.2178 3.2178 4.5940 4.5940 4.5940 4.5940 4.6657 4.6657 4.6657 4.6657 7.7808 7.7808 7.7808 7.7808 11.6294 11.6294 11.6294 11.6294 12.5085 12.5085 12.5085 12.5085 k = 0.5000 0.5000 0.2250 ( 3200 PWs) bands (ev): -4.5569 -4.5569 -4.5569 -4.5569 3.2152 3.2152 3.2152 3.2152 4.5782 4.5782 4.5782 4.5782 4.6662 4.6662 4.6662 4.6662 7.7849 7.7849 7.7849 7.7849 11.6996 11.6996 11.6996 11.6996 12.5081 12.5081 12.5081 12.5081 k = 0.5000 0.5000 0.2363 ( 3208 PWs) bands (ev): -4.5558 -4.5558 -4.5558 -4.5558 3.2131 3.2131 3.2131 3.2131 4.5643 4.5643 4.5643 4.5643 4.6675 4.6675 4.6675 4.6675 7.7883 7.7883 7.7883 7.7883 11.7581 11.7581 11.7581 11.7581 12.5076 12.5076 12.5076 12.5076 k = 0.5000 0.5000 0.2475 ( 3208 PWs) bands (ev): -4.5550 -4.5550 -4.5550 -4.5550 3.2114 3.2114 3.2114 3.2114 4.5530 4.5530 4.5530 4.5530 4.6688 4.6688 4.6688 4.6688 7.7910 7.7910 7.7910 7.7910 11.8040 11.8040 11.8040 11.8040 12.5071 12.5072 12.5072 12.5072 k = 0.5000 0.5000 0.2588 ( 3200 PWs) bands (ev): -4.5544 -4.5544 -4.5544 -4.5544 3.2101 3.2101 3.2101 3.2101 4.5447 4.5447 4.5447 4.5447 4.6698 4.6698 4.6698 4.6698 7.7930 7.7930 7.7930 7.7930 11.8370 11.8370 11.8370 11.8370 12.5068 12.5068 12.5068 12.5068 k = 0.5000 0.5000 0.2700 ( 3208 PWs) bands (ev): -4.5540 -4.5540 -4.5540 -4.5540 3.2094 3.2094 3.2094 3.2094 4.5397 4.5397 4.5397 4.5397 4.6705 4.6705 4.6705 4.6705 7.7942 7.7942 7.7942 7.7942 11.8567 11.8567 11.8567 11.8567 12.5066 12.5066 12.5066 12.5066 k = 0.5000 0.5000 0.2813 ( 3208 PWs) bands (ev): -4.5539 -4.5539 -4.5539 -4.5539 3.2091 3.2091 3.2091 3.2091 4.5380 4.5380 4.5380 4.5380 4.6707 4.6707 4.6707 4.6707 7.7946 7.7946 7.7946 7.7946 11.8633 11.8633 11.8633 11.8633 12.5065 12.5065 12.5065 12.5065 Writing output data file ZrS.save init_run : 0.10s CPU 0.22s WALL ( 1 calls) electrons : 109.19s CPU 112.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 109.18s CPU 112.71s 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 : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 390 calls) cegterg : 101.68s CPU 103.71s WALL ( 915 calls) Called by sum_band: Called by *egterg: h_psi : 49.04s CPU 50.23s WALL ( 15308 calls) s_psi : 2.38s CPU 2.55s WALL ( 15308 calls) g_psi : 0.20s CPU 0.17s WALL ( 14003 calls) cdiaghg : 46.15s CPU 46.99s WALL ( 14393 calls) cegterg:over : 3.43s CPU 3.40s WALL ( 14003 calls) cegterg:upda : 2.55s CPU 2.76s WALL ( 14003 calls) cegterg:last : 1.49s CPU 1.43s WALL ( 2241 calls) cdiaghg:chol : 2.46s CPU 2.40s WALL ( 14393 calls) cdiaghg:inve : 0.87s CPU 0.91s WALL ( 14393 calls) cdiaghg:para : 2.81s CPU 2.96s WALL ( 28786 calls) Called by h_psi: h_psi:vloc : 42.00s CPU 43.07s WALL ( 15308 calls) h_psi:vnl : 6.92s CPU 7.05s WALL ( 15308 calls) add_vuspsi : 3.61s CPU 3.56s WALL ( 15308 calls) General routines calbec : 3.28s CPU 3.45s WALL ( 15308 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 39.80s CPU 40.59s WALL ( 800244 calls) davcio : 0.13s CPU 0.14s WALL ( 780 calls) Parallel routines fft_scatter : 20.88s CPU 21.45s WALL ( 800259 calls) PWSCF : 1m58.49s CPU 3m 2.29s WALL This run was terminated on: 21:19:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=