Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:46 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: ./ZrSO.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 32 19 6 1464 705 117 Max 33 20 8 1471 722 120 Sum 1161 717 221 52797 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 = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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 PseudoPot. # 3 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 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: 52797 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 25665 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 186, 40) NL pseudopotentials 0.18 Mb ( 93, 128) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1468) G-vector shells 0.01 Mb ( 681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 186, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.16 Mb ( 128, 2, 40) The potential is recalculated from file : ./ZrSO.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.4 secs Computing kpt #: 11 total cpu time spent up to now is 5.7 secs Computing kpt #: 12 total cpu time spent up to now is 6.1 secs Computing kpt #: 13 total cpu time spent up to now is 6.5 secs Computing kpt #: 14 total cpu time spent up to now is 6.9 secs Computing kpt #: 15 total cpu time spent up to now is 7.5 secs Computing kpt #: 16 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 8.5 secs Computing kpt #: 17 total cpu time spent up to now is 9.0 secs Computing kpt #: 18 total cpu time spent up to now is 9.5 secs Computing kpt #: 19 total cpu time spent up to now is 9.9 secs Computing kpt #: 20 total cpu time spent up to now is 10.4 secs Computing kpt #: 21 total cpu time spent up to now is 10.8 secs Computing kpt #: 22 total cpu time spent up to now is 11.3 secs Computing kpt #: 23 total cpu time spent up to now is 11.8 secs Computing kpt #: 24 total cpu time spent up to now is 12.3 secs Computing kpt #: 25 total cpu time spent up to now is 12.8 secs Computing kpt #: 26 total cpu time spent up to now is 13.4 secs Computing kpt #: 27 total cpu time spent up to now is 14.1 secs Computing kpt #: 28 total cpu time spent up to now is 14.8 secs Computing kpt #: 29 total cpu time spent up to now is 15.5 secs Computing kpt #: 30 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 16.6 secs Computing kpt #: 31 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 17.6 secs Computing kpt #: 32 total cpu time spent up to now is 18.6 secs Computing kpt #: 33 total cpu time spent up to now is 19.6 secs Computing kpt #: 34 total cpu time spent up to now is 20.4 secs Computing kpt #: 35 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 21.4 secs Computing kpt #: 36 total cpu time spent up to now is 21.9 secs Computing kpt #: 37 total cpu time spent up to now is 22.4 secs Computing kpt #: 38 total cpu time spent up to now is 22.8 secs Computing kpt #: 39 total cpu time spent up to now is 23.2 secs Computing kpt #: 40 total cpu time spent up to now is 23.5 secs Computing kpt #: 41 total cpu time spent up to now is 23.9 secs Computing kpt #: 42 total cpu time spent up to now is 24.2 secs Computing kpt #: 43 total cpu time spent up to now is 24.5 secs Computing kpt #: 44 total cpu time spent up to now is 24.9 secs Computing kpt #: 45 total cpu time spent up to now is 25.2 secs Computing kpt #: 46 total cpu time spent up to now is 25.5 secs Computing kpt #: 47 total cpu time spent up to now is 25.8 secs Computing kpt #: 48 total cpu time spent up to now is 26.1 secs Computing kpt #: 49 total cpu time spent up to now is 26.4 secs Computing kpt #: 50 total cpu time spent up to now is 26.7 secs Computing kpt #: 51 total cpu time spent up to now is 27.0 secs Computing kpt #: 52 total cpu time spent up to now is 27.3 secs Computing kpt #: 53 total cpu time spent up to now is 27.7 secs Computing kpt #: 54 total cpu time spent up to now is 28.0 secs Computing kpt #: 55 total cpu time spent up to now is 28.3 secs Computing kpt #: 56 total cpu time spent up to now is 28.6 secs Computing kpt #: 57 total cpu time spent up to now is 29.0 secs Computing kpt #: 58 total cpu time spent up to now is 29.3 secs Computing kpt #: 59 total cpu time spent up to now is 29.6 secs Computing kpt #: 60 total cpu time spent up to now is 30.0 secs Computing kpt #: 61 total cpu time spent up to now is 30.3 secs Computing kpt #: 62 total cpu time spent up to now is 30.7 secs Computing kpt #: 63 total cpu time spent up to now is 31.0 secs Computing kpt #: 64 total cpu time spent up to now is 31.4 secs Computing kpt #: 65 total cpu time spent up to now is 31.8 secs Computing kpt #: 66 total cpu time spent up to now is 32.1 secs Computing kpt #: 67 total cpu time spent up to now is 32.5 secs Computing kpt #: 68 total cpu time spent up to now is 32.9 secs Computing kpt #: 69 total cpu time spent up to now is 33.3 secs Computing kpt #: 70 total cpu time spent up to now is 33.7 secs Computing kpt #: 71 total cpu time spent up to now is 34.0 secs Computing kpt #: 72 total cpu time spent up to now is 34.5 secs Computing kpt #: 73 total cpu time spent up to now is 34.9 secs Computing kpt #: 74 total cpu time spent up to now is 35.4 secs Computing kpt #: 75 total cpu time spent up to now is 35.8 secs Computing kpt #: 76 total cpu time spent up to now is 36.3 secs Computing kpt #: 77 total cpu time spent up to now is 36.8 secs Computing kpt #: 78 total cpu time spent up to now is 37.2 secs Computing kpt #: 79 total cpu time spent up to now is 37.7 secs Computing kpt #: 80 total cpu time spent up to now is 38.2 secs Computing kpt #: 81 total cpu time spent up to now is 38.7 secs Computing kpt #: 82 total cpu time spent up to now is 39.2 secs Computing kpt #: 83 total cpu time spent up to now is 39.7 secs Computing kpt #: 84 total cpu time spent up to now is 40.2 secs Computing kpt #: 85 total cpu time spent up to now is 40.7 secs Computing kpt #: 86 total cpu time spent up to now is 41.2 secs Computing kpt #: 87 total cpu time spent up to now is 41.8 secs Computing kpt #: 88 total cpu time spent up to now is 42.3 secs Computing kpt #: 89 total cpu time spent up to now is 42.8 secs Computing kpt #: 90 total cpu time spent up to now is 43.3 secs Computing kpt #: 91 total cpu time spent up to now is 43.8 secs Computing kpt #: 92 total cpu time spent up to now is 44.3 secs Computing kpt #: 93 total cpu time spent up to now is 44.8 secs Computing kpt #: 94 total cpu time spent up to now is 45.3 secs Computing kpt #: 95 total cpu time spent up to now is 45.9 secs Computing kpt #: 96 total cpu time spent up to now is 46.4 secs Computing kpt #: 97 total cpu time spent up to now is 46.9 secs Computing kpt #: 98 total cpu time spent up to now is 47.5 secs Computing kpt #: 99 total cpu time spent up to now is 48.0 secs Computing kpt #: 100 total cpu time spent up to now is 48.7 secs Computing kpt #: 101 total cpu time spent up to now is 49.2 secs Computing kpt #: 102 total cpu time spent up to now is 49.8 secs Computing kpt #: 103 total cpu time spent up to now is 50.4 secs Computing kpt #: 104 total cpu time spent up to now is 50.9 secs Computing kpt #: 105 total cpu time spent up to now is 51.5 secs Computing kpt #: 106 total cpu time spent up to now is 52.0 secs Computing kpt #: 107 total cpu time spent up to now is 52.5 secs Computing kpt #: 108 total cpu time spent up to now is 53.0 secs Computing kpt #: 109 total cpu time spent up to now is 53.6 secs Computing kpt #: 110 total cpu time spent up to now is 54.7 secs Computing kpt #: 111 total cpu time spent up to now is 55.5 secs Computing kpt #: 112 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 56.5 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 57.5 secs Computing kpt #: 114 total cpu time spent up to now is 58.1 secs Computing kpt #: 115 total cpu time spent up to now is 58.5 secs Computing kpt #: 116 total cpu time spent up to now is 59.0 secs Computing kpt #: 117 total cpu time spent up to now is 59.4 secs Computing kpt #: 118 total cpu time spent up to now is 59.8 secs Computing kpt #: 119 total cpu time spent up to now is 60.2 secs Computing kpt #: 120 total cpu time spent up to now is 60.6 secs Computing kpt #: 121 total cpu time spent up to now is 61.1 secs Computing kpt #: 122 total cpu time spent up to now is 61.6 secs Computing kpt #: 123 total cpu time spent up to now is 62.1 secs Computing kpt #: 124 total cpu time spent up to now is 62.4 secs Computing kpt #: 125 total cpu time spent up to now is 62.8 secs Computing kpt #: 126 total cpu time spent up to now is 63.2 secs Computing kpt #: 127 total cpu time spent up to now is 63.5 secs Computing kpt #: 128 total cpu time spent up to now is 63.9 secs Computing kpt #: 129 total cpu time spent up to now is 64.2 secs Computing kpt #: 130 total cpu time spent up to now is 64.6 secs Computing kpt #: 131 total cpu time spent up to now is 64.9 secs Computing kpt #: 132 total cpu time spent up to now is 65.4 secs Computing kpt #: 133 total cpu time spent up to now is 65.7 secs Computing kpt #: 134 total cpu time spent up to now is 66.2 secs Computing kpt #: 135 total cpu time spent up to now is 66.5 secs Computing kpt #: 136 total cpu time spent up to now is 67.0 secs Computing kpt #: 137 total cpu time spent up to now is 67.4 secs Computing kpt #: 138 total cpu time spent up to now is 67.9 secs Computing kpt #: 139 total cpu time spent up to now is 68.7 secs Computing kpt #: 140 total cpu time spent up to now is 69.4 secs Computing kpt #: 141 total cpu time spent up to now is 69.8 secs Computing kpt #: 142 total cpu time spent up to now is 70.1 secs Computing kpt #: 143 total cpu time spent up to now is 70.5 secs Computing kpt #: 144 total cpu time spent up to now is 70.9 secs Computing kpt #: 145 total cpu time spent up to now is 71.2 secs Computing kpt #: 146 total cpu time spent up to now is 71.6 secs Computing kpt #: 147 total cpu time spent up to now is 71.9 secs Computing kpt #: 148 total cpu time spent up to now is 72.3 secs Computing kpt #: 149 total cpu time spent up to now is 72.6 secs Computing kpt #: 150 total cpu time spent up to now is 72.9 secs Computing kpt #: 151 total cpu time spent up to now is 73.2 secs Computing kpt #: 152 total cpu time spent up to now is 73.5 secs Computing kpt #: 153 total cpu time spent up to now is 73.9 secs Computing kpt #: 154 total cpu time spent up to now is 74.2 secs Computing kpt #: 155 total cpu time spent up to now is 74.5 secs Computing kpt #: 156 total cpu time spent up to now is 74.8 secs Computing kpt #: 157 total cpu time spent up to now is 75.1 secs Computing kpt #: 158 total cpu time spent up to now is 75.4 secs Computing kpt #: 159 total cpu time spent up to now is 75.8 secs Computing kpt #: 160 total cpu time spent up to now is 76.2 secs Computing kpt #: 161 total cpu time spent up to now is 76.5 secs Computing kpt #: 162 total cpu time spent up to now is 76.9 secs Computing kpt #: 163 total cpu time spent up to now is 77.2 secs Computing kpt #: 164 total cpu time spent up to now is 77.6 secs Computing kpt #: 165 total cpu time spent up to now is 77.9 secs Computing kpt #: 166 total cpu time spent up to now is 78.2 secs Computing kpt #: 167 total cpu time spent up to now is 78.6 secs Computing kpt #: 168 total cpu time spent up to now is 78.9 secs Computing kpt #: 169 total cpu time spent up to now is 79.2 secs Computing kpt #: 170 total cpu time spent up to now is 79.5 secs Computing kpt #: 171 total cpu time spent up to now is 79.9 secs Computing kpt #: 172 total cpu time spent up to now is 80.1 secs Computing kpt #: 173 total cpu time spent up to now is 80.4 secs Computing kpt #: 174 total cpu time spent up to now is 80.7 secs Computing kpt #: 175 total cpu time spent up to now is 81.0 secs Computing kpt #: 176 total cpu time spent up to now is 81.3 secs Computing kpt #: 177 total cpu time spent up to now is 81.6 secs Computing kpt #: 178 total cpu time spent up to now is 82.0 secs Computing kpt #: 179 total cpu time spent up to now is 82.3 secs Computing kpt #: 180 total cpu time spent up to now is 82.6 secs Computing kpt #: 181 total cpu time spent up to now is 82.8 secs Computing kpt #: 182 total cpu time spent up to now is 83.1 secs Computing kpt #: 183 total cpu time spent up to now is 83.3 secs Computing kpt #: 184 total cpu time spent up to now is 83.6 secs Computing kpt #: 185 total cpu time spent up to now is 83.8 secs Computing kpt #: 186 total cpu time spent up to now is 84.1 secs Computing kpt #: 187 total cpu time spent up to now is 84.4 secs Computing kpt #: 188 total cpu time spent up to now is 84.6 secs Computing kpt #: 189 total cpu time spent up to now is 84.9 secs Computing kpt #: 190 total cpu time spent up to now is 85.3 secs Computing kpt #: 191 total cpu time spent up to now is 85.5 secs Computing kpt #: 192 total cpu time spent up to now is 85.9 secs Computing kpt #: 193 total cpu time spent up to now is 86.2 secs Computing kpt #: 194 total cpu time spent up to now is 86.5 secs Computing kpt #: 195 total cpu time spent up to now is 86.9 secs Computing kpt #: 196 total cpu time spent up to now is 87.2 secs Computing kpt #: 197 total cpu time spent up to now is 87.5 secs Computing kpt #: 198 total cpu time spent up to now is 87.9 secs Computing kpt #: 199 total cpu time spent up to now is 88.2 secs Computing kpt #: 200 total cpu time spent up to now is 88.6 secs Computing kpt #: 201 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 89.6 secs Computing kpt #: 202 total cpu time spent up to now is 90.2 secs Computing kpt #: 203 total cpu time spent up to now is 90.8 secs Computing kpt #: 204 total cpu time spent up to now is 91.4 secs Computing kpt #: 205 total cpu time spent up to now is 92.0 secs Computing kpt #: 206 total cpu time spent up to now is 92.5 secs Computing kpt #: 207 total cpu time spent up to now is 93.0 secs Computing kpt #: 208 total cpu time spent up to now is 93.4 secs Computing kpt #: 209 total cpu time spent up to now is 93.7 secs Computing kpt #: 210 total cpu time spent up to now is 94.2 secs Computing kpt #: 211 total cpu time spent up to now is 94.6 secs Computing kpt #: 212 total cpu time spent up to now is 95.0 secs Computing kpt #: 213 total cpu time spent up to now is 95.3 secs Computing kpt #: 214 total cpu time spent up to now is 95.8 secs Computing kpt #: 215 total cpu time spent up to now is 96.3 secs Computing kpt #: 216 total cpu time spent up to now is 96.7 secs Computing kpt #: 217 total cpu time spent up to now is 97.2 secs Computing kpt #: 218 total cpu time spent up to now is 97.7 secs Computing kpt #: 219 total cpu time spent up to now is 98.3 secs Computing kpt #: 220 total cpu time spent up to now is 99.0 secs Computing kpt #: 221 total cpu time spent up to now is 99.7 secs Computing kpt #: 222 total cpu time spent up to now is 100.1 secs Computing kpt #: 223 total cpu time spent up to now is 100.6 secs Computing kpt #: 224 total cpu time spent up to now is 101.0 secs Computing kpt #: 225 total cpu time spent up to now is 101.4 secs Computing kpt #: 226 total cpu time spent up to now is 101.8 secs Computing kpt #: 227 total cpu time spent up to now is 102.2 secs Computing kpt #: 228 total cpu time spent up to now is 102.6 secs Computing kpt #: 229 total cpu time spent up to now is 103.0 secs Computing kpt #: 230 total cpu time spent up to now is 103.4 secs Computing kpt #: 231 total cpu time spent up to now is 103.8 secs Computing kpt #: 232 total cpu time spent up to now is 104.2 secs Computing kpt #: 233 total cpu time spent up to now is 104.6 secs Computing kpt #: 234 total cpu time spent up to now is 105.0 secs Computing kpt #: 235 total cpu time spent up to now is 105.4 secs Computing kpt #: 236 total cpu time spent up to now is 105.8 secs Computing kpt #: 237 total cpu time spent up to now is 106.2 secs Computing kpt #: 238 total cpu time spent up to now is 106.6 secs Computing kpt #: 239 total cpu time spent up to now is 107.0 secs Computing kpt #: 240 total cpu time spent up to now is 107.4 secs Computing kpt #: 241 total cpu time spent up to now is 107.8 secs Computing kpt #: 242 total cpu time spent up to now is 108.2 secs Computing kpt #: 243 total cpu time spent up to now is 108.6 secs Computing kpt #: 244 total cpu time spent up to now is 109.0 secs Computing kpt #: 245 total cpu time spent up to now is 109.4 secs Computing kpt #: 246 total cpu time spent up to now is 109.8 secs Computing kpt #: 247 total cpu time spent up to now is 110.2 secs Computing kpt #: 248 total cpu time spent up to now is 110.5 secs Computing kpt #: 249 total cpu time spent up to now is 110.9 secs Computing kpt #: 250 total cpu time spent up to now is 111.2 secs Computing kpt #: 251 total cpu time spent up to now is 111.6 secs Computing kpt #: 252 total cpu time spent up to now is 111.9 secs Computing kpt #: 253 total cpu time spent up to now is 112.3 secs Computing kpt #: 254 total cpu time spent up to now is 112.7 secs Computing kpt #: 255 total cpu time spent up to now is 113.0 secs Computing kpt #: 256 total cpu time spent up to now is 113.4 secs Computing kpt #: 257 total cpu time spent up to now is 113.8 secs Computing kpt #: 258 total cpu time spent up to now is 114.1 secs Computing kpt #: 259 total cpu time spent up to now is 114.5 secs Computing kpt #: 260 total cpu time spent up to now is 114.9 secs Computing kpt #: 261 total cpu time spent up to now is 115.3 secs Computing kpt #: 262 total cpu time spent up to now is 115.7 secs Computing kpt #: 263 total cpu time spent up to now is 116.1 secs Computing kpt #: 264 total cpu time spent up to now is 116.5 secs Computing kpt #: 265 total cpu time spent up to now is 116.9 secs Computing kpt #: 266 total cpu time spent up to now is 117.3 secs Computing kpt #: 267 total cpu time spent up to now is 117.7 secs Computing kpt #: 268 total cpu time spent up to now is 118.2 secs Computing kpt #: 269 total cpu time spent up to now is 118.6 secs Computing kpt #: 270 total cpu time spent up to now is 119.0 secs Computing kpt #: 271 total cpu time spent up to now is 119.5 secs Computing kpt #: 272 total cpu time spent up to now is 120.0 secs Computing kpt #: 273 total cpu time spent up to now is 120.5 secs Computing kpt #: 274 total cpu time spent up to now is 121.0 secs Computing kpt #: 275 total cpu time spent up to now is 121.5 secs Computing kpt #: 276 total cpu time spent up to now is 122.0 secs Computing kpt #: 277 total cpu time spent up to now is 122.5 secs Computing kpt #: 278 total cpu time spent up to now is 123.0 secs Computing kpt #: 279 total cpu time spent up to now is 123.5 secs Computing kpt #: 280 total cpu time spent up to now is 124.1 secs Computing kpt #: 281 total cpu time spent up to now is 124.7 secs Computing kpt #: 282 total cpu time spent up to now is 125.3 secs Computing kpt #: 283 total cpu time spent up to now is 126.0 secs Computing kpt #: 284 total cpu time spent up to now is 126.6 secs Computing kpt #: 285 total cpu time spent up to now is 127.4 secs Computing kpt #: 286 total cpu time spent up to now is 128.3 secs Computing kpt #: 287 total cpu time spent up to now is 129.2 secs Computing kpt #: 288 total cpu time spent up to now is 130.2 secs Computing kpt #: 289 total cpu time spent up to now is 131.1 secs Computing kpt #: 290 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 132.1 secs Computing kpt #: 291 total cpu time spent up to now is 132.8 secs Computing kpt #: 292 total cpu time spent up to now is 133.3 secs Computing kpt #: 293 total cpu time spent up to now is 134.2 secs Computing kpt #: 294 total cpu time spent up to now is 135.0 secs Computing kpt #: 295 total cpu time spent up to now is 135.6 secs Computing kpt #: 296 total cpu time spent up to now is 136.3 secs Computing kpt #: 297 total cpu time spent up to now is 136.9 secs Computing kpt #: 298 total cpu time spent up to now is 137.5 secs Computing kpt #: 299 total cpu time spent up to now is 138.1 secs Computing kpt #: 300 total cpu time spent up to now is 138.6 secs Computing kpt #: 301 total cpu time spent up to now is 139.1 secs Computing kpt #: 302 total cpu time spent up to now is 139.5 secs Computing kpt #: 303 total cpu time spent up to now is 139.9 secs Computing kpt #: 304 total cpu time spent up to now is 140.3 secs Computing kpt #: 305 total cpu time spent up to now is 140.6 secs Computing kpt #: 306 total cpu time spent up to now is 141.0 secs Computing kpt #: 307 total cpu time spent up to now is 141.3 secs Computing kpt #: 308 total cpu time spent up to now is 141.7 secs Computing kpt #: 309 total cpu time spent up to now is 142.0 secs Computing kpt #: 310 total cpu time spent up to now is 142.4 secs Computing kpt #: 311 total cpu time spent up to now is 142.7 secs Computing kpt #: 312 total cpu time spent up to now is 143.0 secs Computing kpt #: 313 total cpu time spent up to now is 143.4 secs Computing kpt #: 314 total cpu time spent up to now is 143.7 secs Computing kpt #: 315 total cpu time spent up to now is 144.2 secs Computing kpt #: 316 total cpu time spent up to now is 144.6 secs Computing kpt #: 317 total cpu time spent up to now is 145.0 secs Computing kpt #: 318 total cpu time spent up to now is 145.5 secs Computing kpt #: 319 total cpu time spent up to now is 145.9 secs Computing kpt #: 320 total cpu time spent up to now is 146.2 secs Computing kpt #: 321 total cpu time spent up to now is 146.6 secs Computing kpt #: 322 total cpu time spent up to now is 146.9 secs Computing kpt #: 323 total cpu time spent up to now is 147.3 secs Computing kpt #: 324 total cpu time spent up to now is 147.7 secs Computing kpt #: 325 total cpu time spent up to now is 148.0 secs Computing kpt #: 326 total cpu time spent up to now is 148.3 secs Computing kpt #: 327 total cpu time spent up to now is 148.7 secs Computing kpt #: 328 total cpu time spent up to now is 149.0 secs Computing kpt #: 329 total cpu time spent up to now is 149.3 secs Computing kpt #: 330 total cpu time spent up to now is 149.6 secs Computing kpt #: 331 total cpu time spent up to now is 149.9 secs Computing kpt #: 332 total cpu time spent up to now is 150.2 secs Computing kpt #: 333 total cpu time spent up to now is 150.5 secs Computing kpt #: 334 total cpu time spent up to now is 150.8 secs Computing kpt #: 335 total cpu time spent up to now is 151.1 secs Computing kpt #: 336 total cpu time spent up to now is 151.3 secs Computing kpt #: 337 total cpu time spent up to now is 151.6 secs Computing kpt #: 338 total cpu time spent up to now is 151.8 secs Computing kpt #: 339 total cpu time spent up to now is 152.1 secs Computing kpt #: 340 total cpu time spent up to now is 152.5 secs Computing kpt #: 341 total cpu time spent up to now is 152.8 secs Computing kpt #: 342 total cpu time spent up to now is 153.1 secs Computing kpt #: 343 total cpu time spent up to now is 153.5 secs Computing kpt #: 344 total cpu time spent up to now is 153.8 secs Computing kpt #: 345 total cpu time spent up to now is 154.1 secs Computing kpt #: 346 total cpu time spent up to now is 154.5 secs Computing kpt #: 347 total cpu time spent up to now is 154.8 secs Computing kpt #: 348 total cpu time spent up to now is 155.2 secs Computing kpt #: 349 total cpu time spent up to now is 155.7 secs Computing kpt #: 350 total cpu time spent up to now is 156.2 secs Computing kpt #: 351 total cpu time spent up to now is 156.7 secs Computing kpt #: 352 total cpu time spent up to now is 157.4 secs Computing kpt #: 353 total cpu time spent up to now is 158.1 secs Computing kpt #: 354 total cpu time spent up to now is 158.7 secs Computing kpt #: 355 total cpu time spent up to now is 159.3 secs Computing kpt #: 356 total cpu time spent up to now is 159.7 secs Computing kpt #: 357 total cpu time spent up to now is 160.2 secs Computing kpt #: 358 total cpu time spent up to now is 160.6 secs Computing kpt #: 359 total cpu time spent up to now is 161.0 secs Computing kpt #: 360 total cpu time spent up to now is 161.5 secs Computing kpt #: 361 total cpu time spent up to now is 161.9 secs Computing kpt #: 362 total cpu time spent up to now is 162.3 secs Computing kpt #: 363 total cpu time spent up to now is 162.7 secs Computing kpt #: 364 total cpu time spent up to now is 163.1 secs Computing kpt #: 365 total cpu time spent up to now is 163.6 secs Computing kpt #: 366 total cpu time spent up to now is 164.1 secs Computing kpt #: 367 total cpu time spent up to now is 164.6 secs Computing kpt #: 368 total cpu time spent up to now is 165.1 secs Computing kpt #: 369 total cpu time spent up to now is 165.6 secs Computing kpt #: 370 total cpu time spent up to now is 166.1 secs Computing kpt #: 371 total cpu time spent up to now is 166.6 secs Computing kpt #: 372 total cpu time spent up to now is 167.1 secs Computing kpt #: 373 total cpu time spent up to now is 167.7 secs Computing kpt #: 374 total cpu time spent up to now is 168.2 secs Computing kpt #: 375 total cpu time spent up to now is 168.7 secs Computing kpt #: 376 total cpu time spent up to now is 169.2 secs Computing kpt #: 377 total cpu time spent up to now is 169.7 secs Computing kpt #: 378 total cpu time spent up to now is 170.3 secs Computing kpt #: 379 total cpu time spent up to now is 170.8 secs Computing kpt #: 380 total cpu time spent up to now is 171.4 secs Computing kpt #: 381 total cpu time spent up to now is 171.9 secs Computing kpt #: 382 total cpu time spent up to now is 172.5 secs Computing kpt #: 383 total cpu time spent up to now is 173.0 secs Computing kpt #: 384 total cpu time spent up to now is 173.5 secs Computing kpt #: 385 total cpu time spent up to now is 174.0 secs Computing kpt #: 386 total cpu time spent up to now is 174.5 secs Computing kpt #: 387 total cpu time spent up to now is 175.0 secs Computing kpt #: 388 total cpu time spent up to now is 175.5 secs Computing kpt #: 389 total cpu time spent up to now is 176.0 secs Computing kpt #: 390 total cpu time spent up to now is 176.6 secs ethr = 3.13E-08, avg # of iterations = 38.1 total cpu time spent up to now is 176.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3219 PWs) bands (ev): -9.2582 -9.2582 -7.7045 -7.7045 -3.5013 -3.5013 -1.8503 -1.8503 4.0651 4.0651 4.1005 4.1005 4.6670 4.6670 4.8335 4.8335 6.2182 6.2182 7.2877 7.2877 7.3025 7.3025 7.3221 7.3221 7.3908 7.3908 9.3811 9.3811 10.1229 10.1229 10.2204 10.2204 11.0285 11.0285 11.8162 11.8162 12.5603 12.5603 12.6848 12.6848 k = 0.0000 0.0111-0.0000 ( 3225 PWs) bands (ev): -9.2576 -9.2576 -7.7049 -7.7049 -3.5006 -3.5006 -1.8499 -1.8499 4.0654 4.0654 4.1008 4.1008 4.6674 4.6674 4.8326 4.8326 6.2182 6.2182 7.2868 7.2868 7.3015 7.3015 7.3215 7.3215 7.3896 7.3896 9.3817 9.3817 10.1191 10.1191 10.2164 10.2164 11.0329 11.0329 11.8204 11.8204 12.5608 12.5608 12.6858 12.6858 k = 0.0000 0.0222-0.0000 ( 3229 PWs) bands (ev): -9.2559 -9.2559 -7.7060 -7.7060 -3.4985 -3.4985 -1.8486 -1.8486 4.0664 4.0664 4.1018 4.1018 4.6686 4.6686 4.8302 4.8302 6.2180 6.2180 7.2834 7.2834 7.2982 7.2982 7.3205 7.3205 7.3863 7.3863 9.3833 9.3833 10.1079 10.1079 10.2046 10.2046 11.0464 11.0464 11.8327 11.8327 12.5623 12.5623 12.6886 12.6886 k = 0.0000 0.0333-0.0000 ( 3229 PWs) bands (ev): -9.2529 -9.2529 -7.7079 -7.7079 -3.4949 -3.4949 -1.8464 -1.8464 4.0680 4.0680 4.1035 4.1035 4.6705 4.6705 4.8260 4.8260 6.2178 6.2178 7.2754 7.2754 7.2926 7.2926 7.3214 7.3214 7.3812 7.3812 9.3859 9.3859 10.0892 10.0892 10.1856 10.1856 11.0687 11.0687 11.8529 11.8529 12.5646 12.5646 12.6934 12.6934 k = 0.0000 0.0444-0.0000 ( 3223 PWs) bands (ev): -9.2488 -9.2488 -7.7106 -7.7106 -3.4900 -3.4900 -1.8434 -1.8434 4.0699 4.0699 4.1061 4.1061 4.6731 4.6731 4.8203 4.8203 6.2175 6.2175 7.2616 7.2616 7.2846 7.2846 7.3252 7.3252 7.3750 7.3750 9.3890 9.3890 10.0630 10.0630 10.1599 10.1599 11.0998 11.0998 11.8805 11.8806 12.5680 12.5680 12.7001 12.7001 k = 0.0000 0.0556-0.0000 ( 3215 PWs) bands (ev): -9.2435 -9.2435 -7.7140 -7.7140 -3.4836 -3.4836 -1.8395 -1.8395 4.0719 4.0719 4.1098 4.1098 4.6764 4.6764 4.8131 4.8131 6.2173 6.2173 7.2422 7.2422 7.2744 7.2744 7.3317 7.3317 7.3684 7.3684 9.3923 9.3923 10.0291 10.0291 10.1288 10.1288 11.1394 11.1394 11.9149 11.9149 12.5723 12.5723 12.7086 12.7086 k = 0.0000 0.0667-0.0000 ( 3213 PWs) bands (ev): -9.2371 -9.2371 -7.7182 -7.7182 -3.4759 -3.4759 -1.8349 -1.8349 4.0736 4.0736 4.1148 4.1148 4.6803 4.6803 4.8045 4.8045 6.2171 6.2171 7.2177 7.2177 7.2620 7.2620 7.3404 7.3404 7.3619 7.3619 9.3952 9.3952 9.9876 9.9876 10.0933 10.0933 11.1872 11.1872 11.9553 11.9553 12.5774 12.5774 12.7191 12.7191 k = 0.0000 0.0778-0.0000 ( 3219 PWs) bands (ev): -9.2296 -9.2296 -7.7231 -7.7231 -3.4667 -3.4667 -1.8297 -1.8297 4.0748 4.0748 4.1212 4.1212 4.6846 4.6846 4.7947 4.7947 6.2169 6.2169 7.1888 7.1888 7.2479 7.2479 7.3501 7.3501 7.3568 7.3568 9.3973 9.3973 9.9384 9.9384 10.0544 10.0544 11.2430 11.2430 12.0009 12.0009 12.5835 12.5835 12.7314 12.7314 k = 0.0000 0.0889-0.0000 ( 3219 PWs) bands (ev): -9.2209 -9.2209 -7.7288 -7.7288 -3.4560 -3.4560 -1.8238 -1.8238 4.0753 4.0753 4.1292 4.1292 4.6893 4.6893 4.7838 4.7838 6.2170 6.2170 7.1557 7.1557 7.2328 7.2328 7.3492 7.3492 7.3645 7.3645 9.3983 9.3983 9.8821 9.8821 10.0130 10.0130 11.3062 11.3062 12.0512 12.0512 12.5905 12.5905 12.7455 12.7455 k = 0.0000 0.1000-0.0000 ( 3223 PWs) bands (ev): -9.2111 -9.2111 -7.7353 -7.7353 -3.4440 -3.4440 -1.8173 -1.8173 4.0747 4.0747 4.1387 4.1387 4.6942 4.6942 4.7722 4.7722 6.2174 6.2174 7.1188 7.1188 7.2174 7.2174 7.3443 7.3443 7.3781 7.3781 9.3976 9.3976 9.8192 9.8192 9.9695 9.9695 11.3764 11.3764 12.1054 12.1054 12.5983 12.5983 12.7615 12.7615 k = 0.0000 0.1111-0.0000 ( 3223 PWs) bands (ev): -9.2003 -9.2003 -7.7425 -7.7425 -3.4306 -3.4306 -1.8104 -1.8104 4.0729 4.0729 4.1496 4.1496 4.6992 4.6992 4.7602 4.7602 6.2181 6.2181 7.0784 7.0784 7.2024 7.2024 7.3398 7.3398 7.3932 7.3932 9.3949 9.3949 9.7508 9.7508 9.9242 9.9242 11.4531 11.4531 12.1628 12.1628 12.6069 12.6069 12.7793 12.7793 k = 0.0000 0.1222-0.0000 ( 3219 PWs) bands (ev): -9.1884 -9.1884 -7.7505 -7.7505 -3.4157 -3.4157 -1.8031 -1.8031 4.0697 4.0697 4.1619 4.1619 4.7040 4.7040 4.7484 4.7484 6.2192 6.2192 7.0348 7.0348 7.1887 7.1887 7.3356 7.3356 7.4094 7.4094 9.3898 9.3898 9.6779 9.6779 9.8773 9.8773 11.5357 11.5357 12.2230 12.2230 12.6163 12.6163 12.7989 12.7989 k = 0.0000 0.1333-0.0000 ( 3217 PWs) bands (ev): -9.1755 -9.1755 -7.7593 -7.7593 -3.3994 -3.3994 -1.7955 -1.7955 4.0649 4.0649 4.1756 4.1756 4.7086 4.7086 4.7371 4.7371 6.2210 6.2210 6.9884 6.9884 7.1767 7.1767 7.3320 7.3320 7.4264 7.4264 9.3819 9.3819 9.6017 9.6017 9.8291 9.8291 11.6237 11.6237 12.2854 12.2854 12.6264 12.6264 12.8201 12.8201 k = 0.0000 0.1444-0.0000 ( 3217 PWs) bands (ev): -9.1616 -9.1616 -7.7688 -7.7688 -3.3817 -3.3817 -1.7878 -1.7878 4.0581 4.0581 4.1905 4.1905 4.7124 4.7124 4.7273 4.7273 6.2234 6.2234 6.9393 6.9393 7.1668 7.1668 7.3288 7.3288 7.4440 7.4440 9.3698 9.3698 9.5242 9.5242 9.7794 9.7794 11.7164 11.7164 12.3495 12.3495 12.6373 12.6373 12.8428 12.8428 k = 0.0000 0.1556-0.0000 ( 3217 PWs) bands (ev): -9.1467 -9.1467 -7.7790 -7.7790 -3.3626 -3.3626 -1.7801 -1.7801 4.0491 4.0491 4.2067 4.2067 4.7139 4.7139 4.7208 4.7208 6.2267 6.2267 6.8879 6.8879 7.1595 7.1595 7.3262 7.3262 7.4618 7.4618 9.3499 9.3499 9.4501 9.4501 9.7285 9.7285 11.8132 11.8132 12.4149 12.4149 12.6488 12.6488 12.8656 12.8656 k = 0.0000 0.1667-0.0000 ( 3225 PWs) bands (ev): -9.1309 -9.1309 -7.7900 -7.7900 -3.3421 -3.3421 -1.7725 -1.7725 4.0377 4.0377 4.2240 4.2240 4.7104 4.7104 4.7209 4.7209 6.2309 6.2309 6.8344 6.8344 7.1549 7.1549 7.3242 7.3242 7.4794 7.4794 9.3098 9.3098 9.3927 9.3927 9.6765 9.6765 11.9134 11.9134 12.4810 12.4810 12.6610 12.6610 12.8692 12.8693 k = 0.0000 0.1778-0.0000 ( 3223 PWs) bands (ev): -9.1142 -9.1142 -7.8018 -7.8018 -3.3201 -3.3201 -1.7652 -1.7652 4.0237 4.0237 4.2425 4.2425 4.7073 4.7073 4.7221 4.7221 6.2362 6.2362 6.7792 6.7792 7.1532 7.1532 7.3229 7.3229 7.4964 7.4964 9.2425 9.2425 9.3598 9.3598 9.6235 9.6235 12.0161 12.0161 12.5469 12.5469 12.6740 12.6740 12.8223 12.8223 k = 0.0000 0.1889-0.0000 ( 3223 PWs) bands (ev): -9.0966 -9.0966 -7.8143 -7.8143 -3.2968 -3.2968 -1.7582 -1.7582 4.0073 4.0073 4.2621 4.2621 4.7072 4.7072 4.7225 4.7225 6.2427 6.2427 6.7225 6.7225 7.1543 7.1543 7.3224 7.3224 7.5121 7.5121 9.1641 9.1641 9.3365 9.3365 9.5695 9.5695 12.1205 12.1205 12.6098 12.6098 12.6885 12.6885 12.7734 12.7734 k = 0.0000 0.2000-0.0000 ( 3215 PWs) bands (ev): -9.0782 -9.0782 -7.8275 -7.8275 -3.2721 -3.2721 -1.7519 -1.7519 3.9884 3.9884 4.2827 4.2827 4.7101 4.7101 4.7218 4.7218 6.2506 6.2506 6.6645 6.6645 7.1582 7.1582 7.3227 7.3227 7.5259 7.5259 9.0839 9.0839 9.3145 9.3145 9.5147 9.5147 12.2252 12.2252 12.6512 12.6512 12.7128 12.7128 12.7399 12.7399 k = 0.0000 0.2111-0.0000 ( 3209 PWs) bands (ev): -9.0590 -9.0590 -7.8414 -7.8414 -3.2460 -3.2460 -1.7463 -1.7463 3.9673 3.9673 4.3044 4.3044 4.7139 4.7139 4.7222 4.7222 6.2599 6.2599 6.6054 6.6054 7.1647 7.1647 7.3241 7.3241 7.5369 7.5369 9.0052 9.0052 9.2920 9.2920 9.4592 9.4592 12.3283 12.3283 12.6361 12.6361 12.7346 12.7346 12.7714 12.7714 k = 0.0000 0.2222-0.0000 ( 3209 PWs) bands (ev): -9.0391 -9.0391 -7.8560 -7.8560 -3.2186 -3.2186 -1.7416 -1.7416 3.9445 3.9445 4.3270 4.3270 4.7114 4.7114 4.7310 4.7310 6.2709 6.2709 6.5456 6.5456 7.1735 7.1735 7.3265 7.3265 7.5441 7.5441 8.9300 8.9300 9.2681 9.2681 9.4033 9.4033 12.4256 12.4256 12.5985 12.5985 12.7548 12.7548 12.8366 12.8367 k = 0.0000 0.2333-0.0000 ( 3205 PWs) bands (ev): -9.0184 -9.0184 -7.8714 -7.8714 -3.1898 -3.1898 -1.7380 -1.7380 3.9204 3.9204 4.3507 4.3507 4.7048 4.7048 4.7456 4.7456 6.2836 6.2836 6.4851 6.4851 7.1845 7.1845 7.3300 7.3300 7.5464 7.5464 8.8599 8.8599 9.2425 9.2425 9.3473 9.3473 12.5042 12.5042 12.5673 12.5673 12.7876 12.7876 12.9051 12.9051 k = 0.0000 0.2444-0.0000 ( 3205 PWs) bands (ev): -8.9970 -8.9970 -7.8874 -7.8874 -3.1597 -3.1597 -1.7356 -1.7356 3.8955 3.8955 4.3752 4.3752 4.6956 4.6956 4.7643 4.7643 6.2980 6.2980 6.4243 6.4243 7.1972 7.1972 7.3348 7.3348 7.5425 7.5425 8.7964 8.7964 9.2144 9.2144 9.2924 9.2924 12.5041 12.5041 12.5988 12.5988 12.8381 12.8381 12.9747 12.9747 k = 0.0000 0.2556-0.0000 ( 3211 PWs) bands (ev): -8.9750 -8.9750 -7.9042 -7.9042 -3.1283 -3.1283 -1.7346 -1.7346 3.8705 3.8705 4.4007 4.4007 4.6839 4.6839 4.7867 4.7867 6.3139 6.3139 6.3637 6.3637 7.2113 7.2113 7.3410 7.3410 7.5312 7.5312 8.7410 8.7410 9.1816 9.1816 9.2411 9.2411 12.4714 12.4714 12.6440 12.6440 12.9092 12.9092 13.0451 13.0451 k = 0.0000 0.2667-0.0000 ( 3203 PWs) bands (ev): -8.9524 -8.9524 -7.9215 -7.9215 -3.0957 -3.0957 -1.7352 -1.7352 3.8458 3.8458 4.4270 4.4270 4.6695 4.6695 4.8128 4.8128 6.3005 6.3005 6.3344 6.3344 7.2263 7.2263 7.3486 7.3486 7.5114 7.5114 8.6949 8.6949 9.1396 9.1396 9.1981 9.1981 12.4395 12.4395 12.6743 12.6743 12.9945 12.9945 13.1164 13.1164 k = 0.0000 0.2778-0.0000 ( 3203 PWs) bands (ev): -8.9292 -8.9292 -7.9396 -7.9396 -3.0618 -3.0618 -1.7375 -1.7375 3.8220 3.8220 4.4542 4.4542 4.6526 4.6526 4.8423 4.8423 6.2402 6.2402 6.3539 6.3539 7.2417 7.2417 7.3576 7.3576 7.4824 7.4824 8.6589 8.6589 9.0882 9.0882 9.1641 9.1641 12.4111 12.4111 12.6947 12.6947 13.0846 13.0846 13.1890 13.1890 k = 0.0000 0.2889-0.0000 ( 3217 PWs) bands (ev): -8.9055 -8.9055 -7.9583 -7.9583 -3.0267 -3.0267 -1.7416 -1.7416 3.7997 3.7997 4.4821 4.4821 4.6330 4.6330 4.8750 4.8750 6.1795 6.1795 6.3761 6.3761 7.2571 7.2571 7.3679 7.3679 7.4442 7.4442 8.6332 8.6332 9.0316 9.0316 9.1352 9.1352 12.3869 12.3869 12.7095 12.7095 13.1722 13.1722 13.2634 13.2634 k = 0.0000 0.3000-0.0000 ( 3209 PWs) bands (ev): -8.8813 -8.8813 -7.9775 -7.9775 -2.9904 -2.9904 -1.7477 -1.7477 3.7792 3.7792 4.5108 4.5108 4.6108 4.6108 4.9109 4.9109 6.1190 6.1190 6.4004 6.4004 7.2719 7.2719 7.3774 7.3774 7.3996 7.3996 8.6176 8.6176 8.9727 8.9727 9.1091 9.1091 12.3671 12.3671 12.7208 12.7208 13.2519 13.2519 13.3388 13.3389 k = 0.0000 0.3111-0.0000 ( 3209 PWs) bands (ev): -8.8567 -8.8567 -7.9974 -7.9974 -2.9531 -2.9531 -1.7559 -1.7559 3.7609 3.7609 4.5399 4.5399 4.5864 4.5864 4.9498 4.9498 6.0589 6.0589 6.4267 6.4267 7.2851 7.2851 7.3394 7.3394 7.3964 7.3964 8.6111 8.6111 8.9127 8.9127 9.0848 9.0848 12.3518 12.3518 12.7299 12.7299 13.3218 13.3218 13.4099 13.4102 k = 0.0000 0.3222-0.0000 ( 3213 PWs) bands (ev): -8.8317 -8.8317 -8.0179 -8.0179 -2.9146 -2.9146 -1.7663 -1.7663 3.7453 3.7453 4.5552 4.5552 4.5742 4.5742 4.9915 4.9915 5.9994 5.9994 6.4549 6.4549 7.2724 7.2724 7.3020 7.3020 7.4115 7.4115 8.6125 8.6125 8.8521 8.8521 9.0625 9.0625 12.3413 12.3413 12.7376 12.7376 13.3829 13.3830 13.4730 13.4733 k = 0.0000 0.3333-0.0000 ( 3207 PWs) bands (ev): -8.8063 -8.8063 -8.0389 -8.0389 -2.8752 -2.8752 -1.7790 -1.7790 3.7326 3.7326 4.5275 4.5275 4.6032 4.6032 5.0361 5.0361 5.9405 5.9405 6.4848 6.4848 7.2057 7.2057 7.3101 7.3101 7.4289 7.4289 8.6205 8.6205 8.7914 8.7914 9.0420 9.0420 12.3356 12.3356 12.7443 12.7443 13.4368 13.4368 13.5228 13.5244 k = 0.0000 0.3444-0.0000 ( 3205 PWs) bands (ev): -8.7806 -8.7806 -8.0605 -8.0605 -2.8349 -2.8349 -1.7939 -1.7939 3.7231 3.7231 4.4957 4.4957 4.6349 4.6349 5.0833 5.0833 5.8823 5.8823 6.5165 6.5165 7.1324 7.1324 7.3175 7.3175 7.4485 7.4485 8.6335 8.6335 8.7310 8.7310 9.0236 9.0236 12.3346 12.3346 12.7505 12.7505 13.4815 13.4815 13.5562 13.5563 k = 0.0000 0.3556-0.0000 ( 3205 PWs) bands (ev): -8.7545 -8.7545 -8.0825 -8.0825 -2.7937 -2.7937 -1.8113 -1.8113 3.7169 3.7169 4.4617 4.4617 4.6675 4.6675 5.1332 5.1332 5.8250 5.8250 6.5497 6.5497 7.0552 7.0552 7.3220 7.3220 7.4701 7.4701 8.6465 8.6465 8.6747 8.6747 9.0075 9.0075 12.3385 12.3385 12.7565 12.7565 13.5035 13.5035 13.5847 13.5847 k = 0.0000 0.3667-0.0000 ( 3203 PWs) bands (ev): -8.7283 -8.7283 -8.1051 -8.1051 -2.7517 -2.7517 -1.8309 -1.8309 3.7143 3.7143 4.4257 4.4257 4.7010 4.7010 5.1855 5.1855 5.7685 5.7685 6.5842 6.5842 6.9753 6.9753 7.3230 7.3230 7.4938 7.4938 8.6059 8.6059 8.6752 8.6752 8.9935 8.9935 12.3470 12.3470 12.7628 12.7628 13.4901 13.4901 13.6253 13.6254 k = 0.0000 0.3778-0.0000 ( 3207 PWs) bands (ev): -8.7018 -8.7018 -8.1281 -8.1281 -2.7090 -2.7090 -1.8530 -1.8530 3.7152 3.7152 4.3881 4.3881 4.7352 4.7352 5.2403 5.2403 5.7129 5.7129 6.6197 6.6197 6.8939 6.8939 7.3204 7.3204 7.5196 7.5196 8.5465 8.5465 8.6968 8.6968 8.9818 8.9818 12.3602 12.3602 12.7698 12.7698 13.4523 13.4523 13.6735 13.6735 k = 0.0000 0.3889-0.0000 ( 3209 PWs) bands (ev): -8.6751 -8.6751 -8.1516 -8.1516 -2.6658 -2.6658 -1.8773 -1.8773 3.7197 3.7197 4.3491 4.3491 4.7703 4.7703 5.2974 5.2974 5.6582 5.6582 6.6554 6.6554 6.8122 6.8122 7.3138 7.3138 7.5476 7.5476 8.4869 8.4869 8.7204 8.7204 8.9722 8.9722 12.3779 12.3779 12.7779 12.7779 13.4007 13.4007 13.6775 13.6775 k = 0.0000 0.4000-0.0000 ( 3203 PWs) bands (ev): -8.6482 -8.6482 -8.1755 -8.1755 -2.6220 -2.6220 -1.9039 -1.9039 3.7279 3.7279 4.3090 4.3090 4.8061 4.8061 5.3568 5.3568 5.6047 5.6047 6.6825 6.6825 6.7393 6.7393 7.3032 7.3032 7.5777 7.5777 8.4277 8.4277 8.7447 8.7447 8.9646 8.9646 12.4000 12.4000 12.7875 12.7875 13.3415 13.3415 13.5987 13.5987 k = 0.0000 0.4111-0.0000 ( 3209 PWs) bands (ev): -8.6213 -8.6213 -8.1998 -8.1998 -2.5779 -2.5779 -1.9326 -1.9326 3.7396 3.7396 4.2680 4.2680 4.8427 4.8427 5.4181 5.4181 5.5523 5.5523 6.6331 6.6331 6.7436 6.7436 7.2888 7.2888 7.6098 7.6098 8.3691 8.3691 8.7690 8.7690 8.9584 8.9584 12.4264 12.4264 12.7991 12.7991 13.2782 13.2782 13.5214 13.5214 k = 0.0000 0.4222-0.0000 ( 3215 PWs) bands (ev): -8.5943 -8.5943 -8.2245 -8.2245 -2.5334 -2.5334 -1.9635 -1.9635 3.7549 3.7549 4.2265 4.2265 4.8801 4.8801 5.4781 5.4781 5.5044 5.5044 6.5518 6.5518 6.7803 6.7803 7.2705 7.2705 7.6441 7.6441 8.3113 8.3113 8.7926 8.7926 8.9535 8.9535 12.4569 12.4569 12.8130 12.8130 13.2130 13.2130 13.4465 13.4465 k = 0.0000 0.4333-0.0000 ( 3211 PWs) bands (ev): -8.5672 -8.5672 -8.2495 -8.2495 -2.4889 -2.4889 -1.9962 -1.9962 3.7735 3.7735 4.1848 4.1848 4.9184 4.9184 5.4481 5.4481 5.5496 5.5496 6.4686 6.4686 6.8198 6.8198 7.2486 7.2486 7.6804 7.6804 8.2544 8.2544 8.8152 8.8152 8.9493 8.9493 12.4913 12.4913 12.8297 12.8297 13.1475 13.1475 13.3744 13.3744 k = 0.0000 0.4444-0.0000 ( 3205 PWs) bands (ev): -8.5401 -8.5401 -8.2748 -8.2748 -2.4443 -2.4443 -2.0309 -2.0309 3.7954 3.7954 4.1431 4.1431 4.9574 4.9574 5.3990 5.3990 5.6169 5.6169 6.3855 6.3855 6.8601 6.8601 7.2234 7.2234 7.7188 7.7188 8.1986 8.1986 8.8365 8.8365 8.9453 8.9453 12.5294 12.5294 12.8491 12.8491 13.0830 13.0830 13.3057 13.3057 k = 0.0000 0.4556-0.0000 ( 3214 PWs) bands (ev): -8.5130 -8.5130 -8.3005 -8.3005 -2.3999 -2.3999 -2.0672 -2.0672 3.8203 3.8203 4.1018 4.1018 4.9974 4.9974 5.3505 5.3505 5.6866 5.6866 6.3029 6.3029 6.9006 6.9006 7.1951 7.1951 7.7590 7.7590 8.1439 8.1439 8.8559 8.8559 8.9412 8.9412 12.5710 12.5710 12.8706 12.8706 13.0213 13.0213 13.2408 13.2408 k = 0.0000 0.4667-0.0000 ( 3216 PWs) bands (ev): -8.4860 -8.4860 -8.3264 -8.3264 -2.3557 -2.3557 -2.1050 -2.1050 3.8481 3.8481 4.0612 4.0612 5.0382 5.0382 5.3030 5.3030 5.7581 5.7581 6.2212 6.2212 6.9410 6.9410 7.1642 7.1642 7.8012 7.8012 8.0904 8.0904 8.8735 8.8735 8.9363 8.9363 12.6159 12.6159 12.8883 12.8883 12.9691 12.9691 13.1801 13.1801 k = 0.0000 0.4778-0.0000 ( 3218 PWs) bands (ev): -8.4590 -8.4590 -8.3525 -8.3525 -2.3119 -2.3119 -2.1443 -2.1443 3.8786 3.8786 4.0215 4.0215 5.0800 5.0800 5.2564 5.2564 5.8315 5.8315 6.1406 6.1406 6.9810 6.9810 7.1309 7.1309 7.8453 7.8453 8.0383 8.0383 8.8889 8.8889 8.9303 8.9303 12.6639 12.6639 12.8711 12.8711 12.9582 12.9582 13.1238 13.1238 k = 0.0000 0.4889-0.0000 ( 3220 PWs) bands (ev): -8.4322 -8.4322 -8.3789 -8.3789 -2.2687 -2.2687 -2.1848 -2.1848 3.9114 3.9114 3.9831 3.9831 5.1226 5.1226 5.2109 5.2109 5.9065 5.9065 6.0612 6.0612 7.0203 7.0203 7.0956 7.0956 7.8911 7.8911 7.9877 7.9877 8.9023 8.9023 8.9228 8.9228 12.7145 12.7145 12.8214 12.8214 12.9866 12.9866 13.0725 13.0725 k = 0.0000 0.5000-0.0000 ( 3224 PWs) bands (ev): -8.4055 -8.4055 -8.4055 -8.4055 -2.2263 -2.2263 -2.2263 -2.2263 3.9463 3.9463 3.9463 3.9463 5.1663 5.1663 5.1663 5.1663 5.9831 5.9831 5.9831 5.9831 7.0586 7.0586 7.0586 7.0586 7.9386 7.9386 7.9386 7.9386 8.9135 8.9135 8.9135 8.9135 12.7674 12.7674 12.7674 12.7674 13.0263 13.0263 13.0263 13.0263 k = 0.0000 0.5000-0.0000 ( 3224 PWs) bands (ev): -8.4055 -8.4055 -8.4055 -8.4055 -2.2263 -2.2263 -2.2263 -2.2263 3.9463 3.9463 3.9463 3.9463 5.1663 5.1663 5.1663 5.1663 5.9831 5.9831 5.9831 5.9831 7.0586 7.0586 7.0586 7.0586 7.9386 7.9386 7.9386 7.9386 8.9135 8.9135 8.9135 8.9135 12.7674 12.7674 12.7674 12.7674 13.0263 13.0263 13.0263 13.0263 k = 0.0111 0.5000-0.0000 ( 3216 PWs) bands (ev): -8.4058 -8.4058 -8.4047 -8.4047 -2.2261 -2.2261 -2.2260 -2.2260 3.9466 3.9466 3.9484 3.9484 5.1581 5.1581 5.1631 5.1631 5.9872 5.9872 5.9911 5.9911 7.0536 7.0536 7.0580 7.0580 7.9330 7.9330 7.9400 7.9400 8.9151 8.9151 8.9168 8.9168 12.7658 12.7658 12.7710 12.7710 13.0245 13.0245 13.0269 13.0269 k = 0.0222 0.5000-0.0000 ( 3220 PWs) bands (ev): -8.4058 -8.4058 -8.4036 -8.4036 -2.2254 -2.2254 -2.2253 -2.2253 3.9493 3.9493 3.9527 3.9527 5.1395 5.1395 5.1490 5.1490 6.0030 6.0030 6.0104 6.0104 7.0431 7.0431 7.0517 7.0517 7.9237 7.9237 7.9374 7.9374 8.9213 8.9213 8.9246 8.9246 12.7661 12.7661 12.7766 12.7766 13.0217 13.0217 13.0263 13.0263 k = 0.0333 0.5000-0.0000 ( 3216 PWs) bands (ev): -8.4054 -8.4054 -8.4022 -8.4022 -2.2242 -2.2242 -2.2240 -2.2240 3.9541 3.9541 3.9593 3.9593 5.1119 5.1119 5.1253 5.1253 6.0292 6.0292 6.0394 6.0394 7.0272 7.0272 7.0399 7.0399 7.9112 7.9112 7.9310 7.9310 8.9319 8.9319 8.9363 8.9363 12.7681 12.7681 12.7842 12.7842 13.0183 13.0183 13.0246 13.0246 k = 0.0444 0.5000-0.0000 ( 3204 PWs) bands (ev): -8.4047 -8.4047 -8.4003 -8.4003 -2.2225 -2.2225 -2.2223 -2.2223 3.9612 3.9612 3.9682 3.9682 5.0773 5.0773 5.0937 5.0937 6.0638 6.0638 6.0760 6.0760 7.0064 7.0064 7.0226 7.0226 7.8962 7.8962 7.9212 7.9212 8.9459 8.9459 8.9512 8.9512 12.7717 12.7717 12.7937 12.7937 13.0151 13.0151 13.0223 13.0223 k = 0.0556 0.5000-0.0000 ( 3196 PWs) bands (ev): -8.4036 -8.4036 -8.3982 -8.3982 -2.2204 -2.2204 -2.2201 -2.2201 3.9705 3.9705 3.9792 3.9792 5.0375 5.0375 5.0562 5.0562 6.1048 6.1048 6.1182 6.1182 6.9809 6.9809 7.0004 7.0004 7.8794 7.8794 7.9086 7.9086 8.9625 8.9625 8.9682 8.9682 12.7765 12.7765 12.8050 12.8050 13.0128 13.0128 13.0202 13.0202 k = 0.0667 0.5000-0.0000 ( 3190 PWs) bands (ev): -8.4021 -8.4021 -8.3956 -8.3956 -2.2178 -2.2178 -2.2175 -2.2175 3.9817 3.9817 3.9924 3.9924 4.9944 4.9944 5.0146 5.0146 6.1501 6.1501 6.1641 6.1641 6.9514 6.9514 6.9737 6.9737 7.8614 7.8614 7.8939 7.8939 8.9808 8.9808 8.9864 8.9864 12.7822 12.7822 12.8176 12.8176 13.0124 13.0124 13.0189 13.0189 k = 0.0778 0.5000-0.0000 ( 3186 PWs) bands (ev): -8.4003 -8.4003 -8.3928 -8.3928 -2.2148 -2.2148 -2.2144 -2.2144 3.9948 3.9948 4.0074 4.0074 4.9492 4.9492 4.9704 4.9704 6.1980 6.1980 6.2119 6.2119 6.9187 6.9187 6.9434 6.9434 7.8429 7.8429 7.8777 7.8777 8.9995 8.9995 9.0048 9.0048 12.7885 12.7885 12.8312 12.8312 13.0148 13.0148 13.0197 13.0197 k = 0.0889 0.5000-0.0000 ( 3194 PWs) bands (ev): -8.3981 -8.3981 -8.3897 -8.3897 -2.2113 -2.2113 -2.2108 -2.2108 4.0096 4.0096 4.0243 4.0243 4.9031 4.9031 4.9247 4.9247 6.2465 6.2465 6.2597 6.2597 6.8839 6.8839 6.9107 6.9107 7.8242 7.8242 7.8605 7.8605 9.0178 9.0178 9.0224 9.0224 12.7949 12.7949 12.8450 12.8450 13.0212 13.0212 13.0238 13.0238 k = 0.1000 0.5000-0.0000 ( 3194 PWs) bands (ev): -8.3956 -8.3956 -8.3863 -8.3863 -2.2074 -2.2074 -2.2069 -2.2069 4.0259 4.0259 4.0427 4.0427 4.8572 4.8572 4.8787 4.8787 6.2936 6.2936 6.3056 6.3056 6.8486 6.8486 6.8772 6.8772 7.8057 7.8057 7.8425 7.8425 9.0348 9.0348 9.0385 9.0385 12.8013 12.8013 12.8583 12.8583 13.0321 13.0321 13.0326 13.0326 k = 0.1111 0.5000-0.0000 ( 3190 PWs) bands (ev): -8.3928 -8.3928 -8.3826 -8.3826 -2.2031 -2.2031 -2.2026 -2.2026 4.0432 4.0432 4.0624 4.0624 4.8122 4.8122 4.8332 4.8332 6.3365 6.3365 6.3467 6.3467 6.8154 6.8154 6.8457 6.8457 7.7874 7.7874 7.8242 7.8242 9.0496 9.0496 9.0523 9.0523 12.8076 12.8076 12.8703 12.8703 13.0472 13.0472 13.0483 13.0483 k = 0.1222 0.5000-0.0000 ( 3186 PWs) bands (ev): -8.3897 -8.3897 -8.3787 -8.3787 -2.1984 -2.1984 -2.1978 -2.1978 4.0612 4.0612 4.0829 4.0829 4.7691 4.7691 4.7890 4.7890 6.3714 6.3714 6.3796 6.3796 6.7879 6.7879 6.8198 6.8198 7.7693 7.7693 7.8056 7.8056 9.0617 9.0617 9.0633 9.0633 12.8140 12.8140 12.8809 12.8809 13.0683 13.0683 13.0699 13.0699 k = 0.1333 0.5000-0.0000 ( 3188 PWs) bands (ev): -8.3863 -8.3863 -8.3745 -8.3745 -2.1934 -2.1934 -2.1928 -2.1928 4.0793 4.0793 4.1039 4.1039 4.7286 4.7286 4.7471 4.7471 6.3931 6.3931 6.3993 6.3993 6.7716 6.7716 6.8045 6.8045 7.7516 7.7516 7.7868 7.7868 9.0703 9.0703 9.0709 9.0709 12.8209 12.8209 12.8903 12.8903 13.0959 13.0959 13.0968 13.0968 k = 0.1444 0.5000-0.0000 ( 3186 PWs) bands (ev): -8.3827 -8.3827 -8.3702 -8.3702 -2.1880 -2.1880 -2.1874 -2.1874 4.0968 4.0968 4.1245 4.1245 4.6917 4.6917 4.7081 4.7081 6.3967 6.3967 6.4017 6.4017 6.7713 6.7713 6.8041 6.8041 7.7341 7.7341 7.7680 7.7680 9.0747 9.0747 9.0752 9.0752 12.8286 12.8286 12.8992 12.8992 13.1290 13.1290 13.1297 13.1297 k = 0.1556 0.5000-0.0000 ( 3186 PWs) bands (ev): -8.3788 -8.3788 -8.3656 -8.3656 -2.1823 -2.1823 -2.1817 -2.1817 4.1128 4.1128 4.1439 4.1439 4.6595 4.6595 4.6733 4.6733 6.3813 6.3813 6.3861 6.3861 6.7882 6.7882 6.8198 6.8198 7.7168 7.7168 7.7491 7.7491 9.0744 9.0744 9.0759 9.0759 12.8375 12.8375 12.9082 12.9082 13.1663 13.1663 13.1691 13.1691 k = 0.1667 0.5000-0.0000 ( 3192 PWs) bands (ev): -8.3747 -8.3747 -8.3610 -8.3610 -2.1764 -2.1764 -2.1757 -2.1757 4.1261 4.1261 4.1609 4.1609 4.6331 4.6331 4.6438 4.6438 6.3507 6.3507 6.3557 6.3557 6.8189 6.8189 6.8485 6.8485 7.6995 7.6995 7.7302 7.7302 9.0700 9.0700 9.0723 9.0723 12.8479 12.8479 12.9179 12.9179 13.2082 13.2082 13.2136 13.2136 k = 0.1778 0.5000-0.0000 ( 3198 PWs) bands (ev): -8.3704 -8.3704 -8.3561 -8.3561 -2.1701 -2.1701 -2.1694 -2.1694 4.1356 4.1356 4.1742 4.1742 4.6136 4.6136 4.6210 4.6210 6.3099 6.3099 6.3152 6.3152 6.8584 6.8584 6.8860 6.8860 7.6822 7.6822 7.7111 7.7111 9.0611 9.0611 9.0642 9.0642 12.8598 12.8598 12.9286 12.9286 13.2547 13.2547 13.2627 13.2627 k = 0.1889 0.5000-0.0000 ( 3198 PWs) bands (ev): -8.3660 -8.3660 -8.3512 -8.3512 -2.1637 -2.1637 -2.1630 -2.1630 4.1402 4.1402 4.1824 4.1824 4.6021 4.6021 4.6063 4.6063 6.2631 6.2631 6.2684 6.2684 6.9029 6.9029 6.9286 6.9286 7.6649 7.6649 7.6920 7.6920 9.0479 9.0479 9.0516 9.0516 12.8732 12.8732 12.9404 12.9404 13.3054 13.3054 13.3161 13.3161 k = 0.2000 0.5000-0.0000 ( 3202 PWs) bands (ev): -8.3613 -8.3613 -8.3462 -8.3462 -2.1570 -2.1570 -2.1563 -2.1563 4.1394 4.1394 4.1844 4.1844 4.5990 4.5990 4.6004 4.6004 6.2131 6.2131 6.2180 6.2180 6.9500 6.9500 6.9739 6.9739 7.6475 7.6475 7.6729 7.6729 9.0304 9.0304 9.0345 9.0345 12.8882 12.8882 12.9535 12.9535 13.3602 13.3602 13.3734 13.3734 k = 0.2111 0.5000-0.0000 ( 3202 PWs) bands (ev): -8.3566 -8.3566 -8.3412 -8.3412 -2.1502 -2.1502 -2.1495 -2.1495 4.1331 4.1331 4.1800 4.1800 4.6035 4.6035 4.6042 4.6042 6.1617 6.1617 6.1661 6.1661 6.9980 6.9980 7.0205 7.0205 7.6301 7.6301 7.6536 7.6536 9.0086 9.0086 9.0129 9.0129 12.9046 12.9046 12.9677 12.9677 13.4188 13.4188 13.4345 13.4345 k = 0.2222 0.5000-0.0000 ( 3202 PWs) bands (ev): -8.3517 -8.3517 -8.3361 -8.3361 -2.1433 -2.1433 -2.1425 -2.1425 4.1221 4.1221 4.1698 4.1698 4.6145 4.6145 4.6165 4.6165 6.1103 6.1103 6.1139 6.1139 7.0462 7.0462 7.0673 7.0673 7.6126 7.6126 7.6344 7.6344 8.9827 8.9827 8.9871 8.9871 12.9222 12.9222 12.9829 12.9829 13.4809 13.4809 13.4990 13.4990 k = 0.2333 0.5000-0.0000 ( 3206 PWs) bands (ev): -8.3468 -8.3468 -8.3310 -8.3310 -2.1362 -2.1362 -2.1355 -2.1355 4.1076 4.1076 4.1553 4.1553 4.6320 4.6320 4.6346 4.6346 6.0598 6.0598 6.0625 6.0625 7.0939 7.0939 7.1137 7.1137 7.5952 7.5952 7.6153 7.6153 8.9528 8.9528 8.9573 8.9573 12.9407 12.9407 12.9988 12.9988 13.5462 13.5462 13.5667 13.5667 k = 0.2444 0.5000-0.0000 ( 3210 PWs) bands (ev): -8.3418 -8.3418 -8.3259 -8.3259 -2.1291 -2.1291 -2.1284 -2.1284 4.0906 4.0906 4.1377 4.1377 4.6540 4.6540 4.6569 4.6569 6.0111 6.0111 6.0128 6.0128 7.1407 7.1407 7.1591 7.1591 7.5780 7.5780 7.5964 7.5964 8.9193 8.9193 8.9235 8.9235 12.9599 12.9599 13.0153 13.0153 13.6146 13.6146 13.6372 13.6372 k = 0.2556 0.5000-0.0000 ( 3210 PWs) bands (ev): -8.3368 -8.3368 -8.3209 -8.3209 -2.1220 -2.1220 -2.1213 -2.1213 4.0724 4.0724 4.1184 4.1184 4.6788 4.6788 4.6817 4.6817 5.9651 5.9651 5.9657 5.9657 7.1862 7.1862 7.2033 7.2033 7.5611 7.5611 7.5777 7.5777 8.8823 8.8823 8.8862 8.8862 12.9796 12.9796 13.0322 13.0322 13.6856 13.6856 13.7103 13.7103 k = 0.2667 0.5000-0.0000 ( 3206 PWs) bands (ev): -8.3318 -8.3318 -8.3160 -8.3160 -2.1148 -2.1148 -2.1142 -2.1142 4.0536 4.0536 4.0984 4.0984 4.7046 4.7046 4.7077 4.7077 5.9219 5.9219 5.9225 5.9225 7.2303 7.2303 7.2458 7.2458 7.5447 7.5447 7.5596 7.5596 8.8420 8.8420 8.8456 8.8456 12.9994 12.9994 13.0491 13.0491 13.7591 13.7591 13.7857 13.7857 k = 0.2778 0.5000-0.0000 ( 3198 PWs) bands (ev): -8.3268 -8.3268 -8.3111 -8.3111 -2.1078 -2.1078 -2.1071 -2.1071 4.0350 4.0350 4.0785 4.0785 4.7301 4.7301 4.7335 4.7335 5.8823 5.8823 5.8842 5.8842 7.2725 7.2725 7.2864 7.2864 7.5292 7.5292 7.5421 7.5421 8.7988 8.7988 8.8019 8.8019 13.0191 13.0191 13.0660 13.0660 13.8345 13.8345 13.8630 13.8630 k = 0.2889 0.5000-0.0000 ( 3198 PWs) bands (ev): -8.3219 -8.3219 -8.3064 -8.3064 -2.1007 -2.1007 -2.1001 -2.1001 4.0171 4.0171 4.0591 4.0591 4.7540 4.7540 4.7578 4.7578 5.8477 5.8477 5.8510 5.8510 7.3127 7.3127 7.3242 7.3242 7.5152 7.5152 7.5256 7.5256 8.7530 8.7530 8.7555 8.7555 13.0385 13.0385 13.0825 13.0825 13.9115 13.9115 13.9418 13.9418 k = 0.3000 0.5000-0.0000 ( 3190 PWs) bands (ev): -8.3170 -8.3170 -8.3018 -8.3018 -2.0938 -2.0938 -2.0932 -2.0932 4.0002 4.0002 4.0406 4.0406 4.7751 4.7751 4.7795 4.7795 5.8189 5.8189 5.8237 5.8237 7.3503 7.3503 7.3584 7.3584 7.5040 7.5040 7.5107 7.5107 8.7047 8.7047 8.7066 8.7066 13.0574 13.0574 13.0986 13.0986 13.9898 13.9898 14.0217 14.0217 k = 0.3111 0.5000-0.0000 ( 3192 PWs) bands (ev): -8.3122 -8.3122 -8.2974 -8.2974 -2.0871 -2.0871 -2.0865 -2.0865 3.9845 3.9845 4.0234 4.0234 4.7924 4.7924 4.7976 4.7976 5.7967 5.7967 5.8028 5.8028 7.3842 7.3842 7.3864 7.3864 7.4979 7.4979 7.4987 7.4987 8.6543 8.6543 8.6556 8.6556 13.0757 13.0757 13.1141 13.1141 14.0690 14.0690 14.1024 14.1024 k = 0.3222 0.5000-0.0000 ( 3188 PWs) bands (ev): -8.3075 -8.3075 -8.2932 -8.2932 -2.0805 -2.0805 -2.0800 -2.0800 3.9702 3.9702 4.0075 4.0075 4.8051 4.8051 4.8111 4.8111 5.7815 5.7815 5.7890 5.7890 7.4044 7.4044 7.4114 7.4114 7.4927 7.4927 7.5011 7.5011 8.6022 8.6022 8.6028 8.6028 13.0932 13.0932 13.1289 13.1289 14.1486 14.1486 14.1833 14.1833 k = 0.3333 0.5000-0.0000 ( 3188 PWs) bands (ev): -8.3030 -8.3030 -8.2892 -8.2892 -2.0741 -2.0741 -2.0736 -2.0736 3.9574 3.9574 3.9930 3.9930 4.8128 4.8128 4.8195 4.8195 5.7738 5.7738 5.7824 5.7824 7.4101 7.4101 7.4257 7.4257 7.4988 7.4988 7.5158 7.5158 8.5485 8.5485 8.5485 8.5485 13.1099 13.1099 13.1429 13.1429 14.2282 14.2282 14.2640 14.2640 k = 0.3444 0.5000-0.0000 ( 3188 PWs) bands (ev): -8.2986 -8.2986 -8.2854 -8.2854 -2.0680 -2.0680 -2.0675 -2.0675 3.9462 3.9462 3.9800 3.9800 4.8153 4.8153 4.8227 4.8227 5.7733 5.7733 5.7830 5.7830 7.4076 7.4076 7.4264 7.4264 7.5181 7.5181 7.5381 7.5381 8.4931 8.4931 8.4937 8.4937 13.1256 13.1256 13.1561 13.1561 14.3073 14.3073 14.3440 14.3440 k = 0.3556 0.5000-0.0000 ( 3184 PWs) bands (ev): -8.2944 -8.2944 -8.2818 -8.2818 -2.0621 -2.0621 -2.0617 -2.0617 3.9365 3.9365 3.9686 3.9686 4.8129 4.8129 4.8209 4.8209 5.7797 5.7797 5.7901 5.7901 7.4020 7.4020 7.4211 7.4211 7.5431 7.5431 7.5633 7.5633 8.4369 8.4369 8.4381 8.4381 13.1404 13.1404 13.1683 13.1683 14.3856 14.3856 14.4227 14.4227 k = 0.3667 0.5000-0.0000 ( 3184 PWs) bands (ev): -8.2904 -8.2904 -8.2785 -8.2785 -2.0566 -2.0566 -2.0562 -2.0562 3.9284 3.9284 3.9586 3.9586 4.8061 4.8061 4.8145 4.8145 5.7921 5.7921 5.8029 5.8029 7.3958 7.3958 7.4146 7.4146 7.5691 7.5691 7.5888 7.5888 8.3803 8.3803 8.3819 8.3819 13.1542 13.1542 13.1796 13.1796 14.4627 14.4627 14.4997 14.4997 k = 0.3778 0.5000-0.0000 ( 3176 PWs) bands (ev): -8.2865 -8.2865 -8.2754 -8.2754 -2.0514 -2.0514 -2.0510 -2.0510 3.9217 3.9217 3.9500 3.9500 4.7958 4.7958 4.8043 4.8043 5.8095 5.8095 5.8204 5.8204 7.3904 7.3904 7.4088 7.4088 7.5944 7.5944 7.6137 7.6137 8.3237 8.3237 8.3256 8.3256 13.1669 13.1669 13.1900 13.1900 14.5380 14.5380 14.5744 14.5744 k = 0.3889 0.5000-0.0000 ( 3180 PWs) bands (ev): -8.2829 -8.2829 -8.2726 -8.2726 -2.0465 -2.0465 -2.0462 -2.0462 3.9165 3.9165 3.9427 3.9427 4.7829 4.7829 4.7913 4.7913 5.8307 5.8307 5.8414 5.8414 7.3862 7.3862 7.4043 7.4043 7.6185 7.6185 7.6374 7.6374 8.2674 8.2674 8.2695 8.2695 13.1786 13.1786 13.1994 13.1994 14.6111 14.6111 14.6463 14.6463 k = 0.4000 0.5000-0.0000 ( 3178 PWs) bands (ev): -8.2796 -8.2796 -8.2702 -8.2702 -2.0421 -2.0421 -2.0418 -2.0418 3.9126 3.9126 3.9366 3.9366 4.7682 4.7682 4.7764 4.7764 5.8544 5.8544 5.8647 5.8647 7.3837 7.3837 7.4015 7.4015 7.6412 7.6412 7.6598 7.6598 8.2120 8.2120 8.2141 8.2141 13.1893 13.1893 13.2079 13.2079 14.6816 14.6816 14.7147 14.7147 k = 0.4111 0.5000-0.0000 ( 3178 PWs) bands (ev): -8.2765 -8.2765 -8.2680 -8.2680 -2.0380 -2.0380 -2.0377 -2.0377 3.9098 3.9098 3.9316 3.9316 4.7527 4.7527 4.7606 4.7606 5.8793 5.8793 5.8889 5.8889 7.3831 7.3831 7.4004 7.4004 7.6625 7.6625 7.6809 7.6809 8.1580 8.1580 8.1598 8.1598 13.1989 13.1989 13.2154 13.2154 14.7488 14.7488 14.7790 14.7790 k = 0.4222 0.5000-0.0000 ( 3178 PWs) bands (ev): -8.2736 -8.2736 -8.2661 -8.2661 -2.0343 -2.0343 -2.0341 -2.0341 3.9081 3.9081 3.9275 3.9275 4.7372 4.7372 4.7445 4.7445 5.9043 5.9043 5.9131 5.9131 7.3845 7.3845 7.4012 7.4012 7.6824 7.6824 7.7006 7.7006 8.1058 8.1058 8.1071 8.1071 13.2076 13.2076 13.2218 13.2218 14.8120 14.8120 14.8386 14.8386 k = 0.4333 0.5000-0.0000 ( 3182 PWs) bands (ev): -8.2710 -8.2710 -8.2645 -8.2645 -2.0311 -2.0311 -2.0310 -2.0310 3.9073 3.9073 3.9242 3.9242 4.7225 4.7225 4.7290 4.7290 5.9284 5.9284 5.9362 5.9362 7.3876 7.3876 7.4035 7.4035 7.7011 7.7011 7.7192 7.7192 8.0560 8.0560 8.0564 8.0564 13.2152 13.2152 13.2273 13.2273 14.8704 14.8704 14.8926 14.8926 k = 0.4444 0.5000-0.0000 ( 3182 PWs) bands (ev): -8.2688 -8.2688 -8.2633 -8.2633 -2.0284 -2.0284 -2.0283 -2.0283 3.9072 3.9072 3.9216 3.9216 4.7091 4.7091 4.7147 4.7147 5.9505 5.9505 5.9572 5.9572 7.3923 7.3923 7.4070 7.4070 7.7191 7.7191 7.7369 7.7369 8.0083 8.0083 8.0092 8.0092 13.2217 13.2217 13.2318 13.2318 14.9231 14.9231 14.9404 14.9404 k = 0.4556 0.5000-0.0000 ( 3182 PWs) bands (ev): -8.2668 -8.2668 -8.2624 -8.2624 -2.0262 -2.0262 -2.0260 -2.0260 3.9077 3.9077 3.9193 3.9193 4.6975 4.6975 4.7022 4.7022 5.9699 5.9699 5.9754 5.9754 7.3982 7.3982 7.4111 7.4111 7.7368 7.7368 7.7541 7.7541 7.9635 7.9635 7.9660 7.9660 13.2273 13.2273 13.2354 13.2354 14.9688 14.9689 14.9811 14.9812 k = 0.4667 0.5000-0.0000 ( 3186 PWs) bands (ev): -8.2651 -8.2651 -8.2618 -8.2618 -2.0244 -2.0244 -2.0243 -2.0243 3.9086 3.9086 3.9174 3.9174 4.6882 4.6882 4.6918 4.6918 5.9859 5.9859 5.9901 5.9901 7.4045 7.4045 7.4151 7.4151 7.7548 7.7548 7.7713 7.7713 7.9224 7.9224 7.9269 7.9269 13.2318 13.2318 13.2379 13.2379 15.0064 15.0064 15.0141 15.0141 k = 0.4778 0.5000-0.0000 ( 3188 PWs) bands (ev): -8.2638 -8.2638 -8.2615 -8.2615 -2.0231 -2.0231 -2.0230 -2.0230 3.9098 3.9098 3.9157 3.9157 4.6815 4.6815 4.6840 4.6840 5.9980 5.9980 6.0007 6.0007 7.4106 7.4106 7.4182 7.4182 7.7739 7.7739 7.7891 7.7891 7.8856 7.8856 7.8923 7.8923 13.2354 13.2354 13.2394 13.2394 15.0343 15.0344 15.0385 15.0385 k = 0.4889 0.5000-0.0000 ( 3196 PWs) bands (ev): -8.2627 -8.2627 -8.2616 -8.2616 -2.0223 -2.0223 -2.0223 -2.0223 3.9112 3.9112 3.9141 3.9141 4.6776 4.6776 4.6789 4.6789 6.0056 6.0056 6.0070 6.0070 7.4155 7.4155 7.4195 7.4195 7.7946 7.7946 7.8073 7.8073 7.8546 7.8546 7.8628 7.8628 13.2379 13.2379 13.2399 13.2399 15.0518 15.0518 15.0535 15.0535 k = 0.5000 0.5000-0.0000 ( 3196 PWs) bands (ev): -8.2620 -8.2620 -8.2620 -8.2620 -2.0221 -2.0221 -2.0221 -2.0221 3.9126 3.9126 3.9126 3.9126 4.6768 4.6768 4.6768 4.6768 6.0087 6.0087 6.0087 6.0087 7.4186 7.4186 7.4186 7.4186 7.8140 7.8140 7.8140 7.8140 7.8420 7.8420 7.8420 7.8420 13.2394 13.2394 13.2394 13.2394 15.0581 15.0581 15.0581 15.0581 k = 0.5000 0.5000-0.0000 ( 3196 PWs) bands (ev): -8.2620 -8.2620 -8.2620 -8.2620 -2.0221 -2.0221 -2.0221 -2.0221 3.9126 3.9126 3.9126 3.9126 4.6768 4.6768 4.6768 4.6768 6.0087 6.0087 6.0087 6.0087 7.4186 7.4186 7.4186 7.4186 7.8140 7.8140 7.8140 7.8140 7.8420 7.8420 7.8420 7.8420 13.2394 13.2394 13.2394 13.2394 15.0581 15.0581 15.0581 15.0581 k = 0.4921 0.4921-0.0000 ( 3196 PWs) bands (ev): -8.2629 -8.2629 -8.2614 -8.2614 -2.0232 -2.0232 -2.0214 -2.0214 3.9110 3.9110 3.9143 3.9143 4.6772 4.6772 4.6794 4.6794 6.0053 6.0053 6.0073 6.0073 7.4141 7.4141 7.4210 7.4210 7.7898 7.7898 7.8152 7.8152 7.8471 7.8471 7.8674 7.8674 13.2378 13.2378 13.2400 13.2400 15.0504 15.0504 15.0547 15.0547 k = 0.4841 0.4841-0.0000 ( 3184 PWs) bands (ev): -8.2649 -8.2649 -8.2604 -8.2604 -2.0266 -2.0266 -2.0196 -2.0196 3.9087 3.9087 3.9168 3.9168 4.6792 4.6792 4.6866 4.6866 5.9959 5.9959 6.0022 6.0022 7.4034 7.4034 7.4260 7.4260 7.7595 7.7595 7.8078 7.8078 7.8698 7.8698 7.9037 7.9037 13.2348 13.2348 13.2399 13.2399 15.0284 15.0284 15.0440 15.0440 k = 0.4762 0.4762-0.0000 ( 3184 PWs) bands (ev): -8.2681 -8.2681 -8.2589 -8.2589 -2.0322 -2.0322 -2.0165 -2.0165 3.9053 3.9053 3.9206 3.9206 4.6825 4.6825 4.6986 4.6986 5.9805 5.9805 5.9938 5.9938 7.3885 7.3885 7.4343 7.4343 7.7304 7.7304 7.7952 7.7952 7.9049 7.9049 7.9430 7.9430 13.2302 13.2302 13.2392 13.2392 14.9942 14.9942 15.0260 15.0260 k = 0.4683 0.4683-0.0000 ( 3182 PWs) bands (ev): -8.2726 -8.2726 -8.2567 -8.2567 -2.0401 -2.0401 -2.0123 -2.0123 3.9008 3.9008 3.9259 3.9259 4.6872 4.6872 4.7154 4.7154 5.9591 5.9591 5.9822 5.9822 7.3721 7.3721 7.4457 7.4457 7.7032 7.7032 7.7776 7.7776 7.9494 7.9494 7.9844 7.9844 13.2241 13.2241 13.2379 13.2379 14.9501 14.9501 15.0008 15.0008 k = 0.4603 0.4603-0.0000 ( 3176 PWs) bands (ev): -8.2783 -8.2783 -8.2539 -8.2539 -2.0502 -2.0502 -2.0069 -2.0069 3.8952 3.8952 3.9327 3.9327 4.6931 4.6931 4.7368 4.7368 5.9319 5.9319 5.9675 5.9675 7.3565 7.3565 7.4601 7.4601 7.6780 7.6780 7.7551 7.7551 8.0008 8.0008 8.0276 8.0276 13.2168 13.2168 13.2357 13.2357 14.8987 14.8987 14.9679 14.9679 k = 0.4524 0.4524-0.0000 ( 3172 PWs) bands (ev): -8.2853 -8.2853 -8.2505 -8.2505 -2.0624 -2.0624 -2.0003 -2.0003 3.8885 3.8885 3.9413 3.9413 4.7003 4.7003 4.7629 4.7629 5.8992 5.8992 5.9498 5.9498 7.3432 7.3432 7.4771 7.4771 7.6549 7.6549 7.7281 7.7281 8.0574 8.0574 8.0723 8.0723 13.2083 13.2083 13.2321 13.2321 14.8422 14.8422 14.9268 14.9268 k = 0.4444 0.4444-0.0000 ( 3178 PWs) bands (ev): -8.2935 -8.2935 -8.2465 -8.2465 -2.0768 -2.0768 -1.9927 -1.9927 3.8809 3.8809 3.9518 3.9518 4.7088 4.7088 4.7936 4.7936 5.8613 5.8613 5.9293 5.9293 7.3331 7.3331 7.4964 7.4964 7.6337 7.6337 7.6965 7.6965 8.1168 8.1168 8.1192 8.1192 13.1991 13.1991 13.2268 13.2268 14.7827 14.7827 14.8770 14.8770 k = 0.4365 0.4365-0.0000 ( 3180 PWs) bands (ev): -8.3030 -8.3030 -8.2419 -8.2419 -2.0932 -2.0932 -1.9840 -1.9840 3.8724 3.8724 3.9642 3.9642 4.7186 4.7186 4.8287 4.8287 5.8185 5.8185 5.9063 5.9063 7.3268 7.3268 7.5178 7.5178 7.6144 7.6144 7.6609 7.6609 8.1653 8.1653 8.1808 8.1808 13.1893 13.1893 13.2193 13.2193 14.7221 14.7221 14.8184 14.8184 k = 0.4286 0.4286-0.0000 ( 3172 PWs) bands (ev): -8.3135 -8.3135 -8.2367 -8.2367 -2.1116 -2.1116 -1.9744 -1.9744 3.8632 3.8632 3.9787 3.9787 4.7295 4.7295 4.8682 4.8682 5.7715 5.7715 5.8810 5.8810 7.3246 7.3246 7.5406 7.5406 7.5960 7.5960 7.6223 7.6223 8.2136 8.2136 8.2457 8.2457 13.1792 13.1792 13.2094 13.2094 14.6616 14.6616 14.7517 14.7517 k = 0.4206 0.4206-0.0000 ( 3176 PWs) bands (ev): -8.3253 -8.3253 -8.2309 -8.2309 -2.1320 -2.1320 -1.9639 -1.9639 3.8534 3.8534 3.9955 3.9955 4.7417 4.7417 4.9121 4.9121 5.7207 5.7207 5.8536 5.8536 7.3265 7.3265 7.5614 7.5614 7.5735 7.5735 7.5893 7.5893 8.2628 8.2628 8.3117 8.3117 13.1685 13.1685 13.1973 13.1973 14.6020 14.6020 14.6788 14.6788 k = 0.4127 0.4127-0.0000 ( 3186 PWs) bands (ev): -8.3381 -8.3381 -8.2246 -8.2246 -2.1541 -2.1541 -1.9525 -1.9525 3.8432 3.8432 4.0147 4.0147 4.7549 4.7549 4.9601 4.9601 5.6665 5.6665 5.8242 5.8242 7.3325 7.3325 7.5250 7.5250 7.5712 7.5712 7.5920 7.5920 8.3127 8.3127 8.3783 8.3783 13.1559 13.1559 13.1841 13.1841 14.5422 14.5422 14.6039 14.6039 k = 0.4048 0.4048-0.0000 ( 3182 PWs) bands (ev): -8.3520 -8.3520 -8.2177 -8.2177 -2.1781 -2.1781 -1.9404 -1.9404 3.8327 3.8327 4.0363 4.0363 4.7693 4.7693 5.0123 5.0123 5.6097 5.6097 5.7932 5.7932 7.3423 7.3423 7.4749 7.4749 7.5588 7.5588 7.6172 7.6172 8.3632 8.3632 8.4450 8.4450 13.1386 13.1386 13.1730 13.1730 14.4763 14.4763 14.5353 14.5353 k = 0.3968 0.3968-0.0000 ( 3186 PWs) bands (ev): -8.3669 -8.3669 -8.2103 -8.2103 -2.2038 -2.2038 -1.9277 -1.9277 3.8221 3.8221 4.0605 4.0605 4.7847 4.7847 5.0685 5.0685 5.5506 5.5506 5.7608 5.7608 7.3559 7.3559 7.4212 7.4212 7.5481 7.5481 7.6427 7.6427 8.4142 8.4142 8.5112 8.5112 13.1146 13.1146 13.1661 13.1661 14.3982 14.3982 14.4815 14.4815 k = 0.3889 0.3889-0.0000 ( 3180 PWs) bands (ev): -8.3829 -8.3829 -8.2023 -8.2023 -2.2310 -2.2310 -1.9144 -1.9144 3.8115 3.8115 4.0874 4.0874 4.8011 4.8011 5.1286 5.1286 5.4898 5.4898 5.7272 5.7272 7.3646 7.3646 7.3730 7.3730 7.5388 7.5388 7.6679 7.6679 8.4656 8.4656 8.5763 8.5763 13.0847 13.0847 13.1633 13.1633 14.3122 14.3122 14.4398 14.4398 k = 0.3810 0.3810-0.0000 ( 3180 PWs) bands (ev): -8.3998 -8.3998 -8.1938 -8.1938 -2.2597 -2.2597 -1.9006 -1.9006 3.8011 3.8011 4.1170 4.1170 4.8183 4.8183 5.1925 5.1925 5.4278 5.4278 5.6926 5.6926 7.3055 7.3055 7.3932 7.3932 7.5307 7.5307 7.6922 7.6922 8.5172 8.5172 8.6400 8.6400 13.0502 13.0502 13.1643 13.1643 14.2234 14.2234 14.4065 14.4066 k = 0.3730 0.3730-0.0000 ( 3178 PWs) bands (ev): -8.4175 -8.4175 -8.1849 -8.1849 -2.2898 -2.2898 -1.8865 -1.8865 3.7912 3.7912 4.1493 4.1493 4.8363 4.8363 5.2600 5.2600 5.3651 5.3651 5.6573 5.6573 7.2444 7.2444 7.4164 7.4164 7.5237 7.5237 7.7152 7.7152 8.5690 8.5690 8.7016 8.7016 13.0119 13.0119 13.1690 13.1690 14.1340 14.1340 14.3801 14.3801 k = 0.3651 0.3651-0.0000 ( 3184 PWs) bands (ev): -8.4362 -8.4362 -8.1754 -8.1754 -2.3212 -2.3212 -1.8722 -1.8722 3.7817 3.7817 4.1845 4.1845 4.8550 4.8550 5.3011 5.3011 5.3320 5.3320 5.6213 5.6213 7.1815 7.1815 7.4422 7.4422 7.5176 7.5176 7.7364 7.7364 8.6209 8.6209 8.7608 8.7608 12.9711 12.9711 13.1777 13.1777 14.0455 14.0455 14.3594 14.3594 k = 0.3571 0.3571-0.0000 ( 3188 PWs) bands (ev): -8.4556 -8.4556 -8.1655 -8.1655 -2.3537 -2.3537 -1.8577 -1.8577 3.7730 3.7730 4.2226 4.2226 4.8742 4.8742 5.2387 5.2387 5.4061 5.4061 5.5850 5.5850 7.1174 7.1174 7.4705 7.4705 7.5123 7.5123 7.7556 7.7556 8.6728 8.6728 8.8169 8.8169 12.9286 12.9286 13.1906 13.1906 13.9586 13.9586 14.3434 14.3434 k = 0.3492 0.3492-0.0000 ( 3196 PWs) bands (ev): -8.4758 -8.4758 -8.1552 -8.1552 -2.3872 -2.3872 -1.8433 -1.8433 3.7651 3.7651 4.2634 4.2634 4.8937 4.8937 5.1763 5.1763 5.4837 5.4837 5.5486 5.5486 7.0525 7.0525 7.5002 7.5002 7.5083 7.5083 7.7725 7.7725 8.7246 8.7246 8.8696 8.8696 12.8856 12.8856 13.2081 13.2081 13.8740 13.8740 14.3299 14.3301 k = 0.3413 0.3413-0.0000 ( 3204 PWs) bands (ev): -8.4967 -8.4967 -8.1444 -8.1444 -2.4217 -2.4217 -1.8289 -1.8289 3.7582 3.7582 4.3071 4.3071 4.9134 4.9134 5.1147 5.1147 5.5109 5.5109 5.5656 5.5656 6.9871 6.9871 7.5031 7.5031 7.5336 7.5336 7.7867 7.7867 8.7762 8.7762 8.9182 8.9182 12.8431 12.8431 13.2302 13.2302 13.7923 13.7923 14.3029 14.3030 k = 0.3333 0.3333-0.0000 ( 3209 PWs) bands (ev): -8.5182 -8.5182 -8.1332 -8.1332 -2.4570 -2.4570 -1.8148 -1.8148 3.7523 3.7523 4.3536 4.3536 4.9329 4.9329 5.0543 5.0543 5.4746 5.4746 5.6494 5.6494 6.9218 6.9218 7.4994 7.4994 7.5674 7.5674 7.7982 7.7982 8.8276 8.8276 8.9625 8.9625 12.8023 12.8023 13.2570 13.2570 13.7137 13.7137 14.2432 14.2433 k = 0.3254 0.3254-0.0000 ( 3209 PWs) bands (ev): -8.5403 -8.5403 -8.1217 -8.1217 -2.4929 -2.4929 -1.8010 -1.8010 3.7477 3.7477 4.4029 4.4029 4.9515 4.9515 4.9961 4.9961 5.4381 5.4381 5.7361 5.7361 6.8570 6.8570 7.4961 7.4961 7.6025 7.6025 7.8069 7.8069 8.8788 8.8788 9.0020 9.0020 12.7640 12.7640 13.2886 13.2886 13.6388 13.6388 14.1765 14.1765 k = 0.3175 0.3175-0.0000 ( 3209 PWs) bands (ev): -8.5630 -8.5630 -8.1098 -8.1098 -2.5295 -2.5295 -1.7878 -1.7878 3.7444 3.7444 4.4547 4.4547 4.9364 4.9364 4.9726 4.9726 5.4018 5.4018 5.8255 5.8255 6.7934 6.7934 7.4929 7.4929 7.6385 7.6385 7.8127 7.8127 8.9296 8.9296 9.0364 9.0364 12.7289 12.7289 13.3243 13.3243 13.5682 13.5682 14.1073 14.1073 k = 0.3095 0.3095-0.0000 ( 3209 PWs) bands (ev): -8.5861 -8.5861 -8.0975 -8.0975 -2.5664 -2.5664 -1.7750 -1.7750 3.7425 3.7425 4.5092 4.5092 4.8823 4.8823 4.9892 4.9892 5.3660 5.3660 5.9173 5.9173 6.7316 6.7316 7.4898 7.4898 7.6752 7.6752 7.8157 7.8157 8.9801 8.9801 9.0656 9.0656 12.6978 12.6978 13.3623 13.3623 13.5037 13.5037 14.0364 14.0364 k = 0.3016 0.3016-0.0000 ( 3213 PWs) bands (ev): -8.6096 -8.6096 -8.0850 -8.0850 -2.6037 -2.6037 -1.7630 -1.7630 3.7421 3.7421 4.5660 4.5660 4.8300 4.8300 5.0052 5.0052 5.3306 5.3306 6.0110 6.0110 6.6721 6.6721 7.4869 7.4869 7.7119 7.7119 7.8162 7.8162 9.0301 9.0301 9.0894 9.0894 12.6711 12.6711 13.3889 13.3889 13.4589 13.4589 13.9637 13.9637 k = 0.2937 0.2937-0.0000 ( 3213 PWs) bands (ev): -8.6335 -8.6335 -8.0722 -8.0722 -2.6413 -2.6413 -1.7518 -1.7518 3.7431 3.7431 4.6247 4.6247 4.7806 4.7806 5.0192 5.0192 5.2958 5.2958 6.1064 6.1064 6.6157 6.6157 7.4839 7.4839 7.7484 7.7484 7.8145 7.8145 9.0797 9.0797 9.1080 9.1080 12.6490 12.6490 13.3584 13.3584 13.4788 13.4788 13.8893 13.8893 k = 0.2857 0.2857-0.0000 ( 3215 PWs) bands (ev): -8.6577 -8.6577 -8.0592 -8.0592 -2.6789 -2.6789 -1.7415 -1.7415 3.7456 3.7456 4.6822 4.6822 4.7376 4.7376 5.0307 5.0307 5.2616 5.2616 6.2030 6.2030 6.5632 6.5632 7.4808 7.4808 7.7841 7.7841 7.8110 7.8110 9.1216 9.1216 9.1289 9.1289 12.6317 12.6317 13.3067 13.3067 13.5265 13.5265 13.8132 13.8132 k = 0.2778 0.2778-0.0000 ( 3213 PWs) bands (ev): -8.6821 -8.6821 -8.0459 -8.0459 -2.7165 -2.7165 -1.7321 -1.7321 3.7497 3.7497 4.6825 4.6825 4.7568 4.7568 5.0390 5.0390 5.2282 5.2282 6.3003 6.3003 6.5154 6.5154 7.4776 7.4776 7.8063 7.8063 7.8185 7.8185 9.1307 9.1307 9.1775 9.1775 12.6190 12.6190 13.2555 13.2555 13.5779 13.5779 13.7352 13.7352 k = 0.2698 0.2698-0.0000 ( 3205 PWs) bands (ev): -8.7067 -8.7067 -8.0325 -8.0325 -2.7541 -2.7541 -1.7238 -1.7238 3.7551 3.7551 4.6442 4.6442 4.8200 4.8200 5.0435 5.0435 5.1956 5.1956 6.3973 6.3973 6.4734 6.4734 7.4743 7.4743 7.8012 7.8012 7.8508 7.8508 9.1359 9.1359 9.2255 9.2255 12.6107 12.6107 13.2072 13.2072 13.6243 13.6243 13.6553 13.6553 k = 0.2619 0.2619-0.0000 ( 3205 PWs) bands (ev): -8.7314 -8.7314 -8.0188 -8.0188 -2.7914 -2.7914 -1.7166 -1.7166 3.7620 3.7620 4.6074 4.6074 4.8870 4.8870 5.0437 5.0437 5.1638 5.1638 6.4355 6.4355 6.4955 6.4955 7.4707 7.4707 7.7967 7.7967 7.8805 7.8805 9.1381 9.1381 9.2730 9.2730 12.6064 12.6064 13.1624 13.1624 13.5734 13.5734 13.6494 13.6494 k = 0.2540 0.2540-0.0000 ( 3213 PWs) bands (ev): -8.7561 -8.7561 -8.0051 -8.0051 -2.8285 -2.8285 -1.7105 -1.7105 3.7701 3.7701 4.5740 4.5740 4.9558 4.9558 5.0389 5.0389 5.1329 5.1329 6.4067 6.4067 6.5895 6.5895 7.4669 7.4669 7.7941 7.7941 7.9067 7.9067 9.1383 9.1383 9.3198 9.3198 12.6055 12.6055 13.1211 13.1211 13.4897 13.4897 13.6342 13.6342 k = 0.2460 0.2460-0.0000 ( 3217 PWs) bands (ev): -8.7809 -8.7809 -7.9913 -7.9913 -2.8651 -2.8651 -1.7057 -1.7057 3.7793 3.7793 4.5444 4.5444 5.0258 5.0258 5.0289 5.0289 5.1031 5.1031 6.3849 6.3849 6.6807 6.6807 7.4628 7.4628 7.7949 7.7949 7.9288 7.9288 9.1374 9.1374 9.3659 9.3659 12.6073 12.6073 13.0833 13.0833 13.4040 13.4040 13.5891 13.5891 k = 0.2381 0.2381-0.0000 ( 3211 PWs) bands (ev): -8.8055 -8.8055 -7.9774 -7.9774 -2.9013 -2.9013 -1.7020 -1.7020 3.7894 3.7894 4.5189 4.5189 5.0131 5.0131 5.0723 5.0723 5.0993 5.0993 6.3708 6.3708 6.7667 6.7667 7.4585 7.4585 7.8013 7.8013 7.9458 7.9458 9.1366 9.1366 9.4113 9.4113 12.6113 12.6113 13.0488 13.0488 13.3164 13.3164 13.5320 13.5320 k = 0.2302 0.2302-0.0000 ( 3211 PWs) bands (ev): -8.8301 -8.8301 -7.9635 -7.9635 -2.9369 -2.9369 -1.6996 -1.6996 3.8002 3.8002 4.4978 4.4978 4.9920 4.9920 5.0452 5.0452 5.1706 5.1706 6.3645 6.3645 6.8455 6.8455 7.4538 7.4538 7.8154 7.8154 7.9572 7.9572 9.1369 9.1369 9.4559 9.4559 12.6167 12.6167 13.0174 13.0174 13.2271 13.2271 13.4707 13.4707 k = 0.2222 0.2222-0.0000 ( 3209 PWs) bands (ev): -8.8544 -8.8544 -7.9496 -7.9496 -2.9719 -2.9719 -1.6984 -1.6984 3.8116 3.8116 4.4812 4.4812 4.9656 4.9656 5.0183 5.0183 5.2434 5.2434 6.3659 6.3659 6.9147 6.9147 7.4489 7.4489 7.8398 7.8398 7.9626 7.9626 9.1394 9.1394 9.4998 9.4998 12.6229 12.6229 12.9886 12.9886 13.1362 13.1362 13.4082 13.4082 k = 0.2143 0.2143-0.0000 ( 3215 PWs) bands (ev): -8.8785 -8.8785 -7.9358 -7.9358 -3.0062 -3.0062 -1.6984 -1.6984 3.8232 3.8232 4.4692 4.4692 4.9345 4.9345 4.9923 4.9923 5.3166 5.3166 6.3746 6.3746 6.9722 6.9722 7.4436 7.4436 7.8764 7.8764 7.9617 7.9617 9.1447 9.1447 9.5427 9.5427 12.6294 12.6294 12.9612 12.9612 13.0444 13.0444 13.3461 13.3461 k = 0.2063 0.2063-0.0000 ( 3211 PWs) bands (ev): -8.9023 -8.9023 -7.9220 -7.9220 -3.0397 -3.0397 -1.6996 -1.6996 3.8349 3.8349 4.4618 4.4618 4.8991 4.8991 4.9673 4.9673 5.3897 5.3897 6.3901 6.3901 7.0170 7.0170 7.4381 7.4381 7.9241 7.9241 7.9571 7.9571 9.1532 9.1532 9.5848 9.5848 12.6355 12.6355 12.9275 12.9275 12.9588 12.9588 13.2860 13.2860 k = 0.1984 0.1984-0.0000 ( 3217 PWs) bands (ev): -8.9258 -8.9258 -7.9084 -7.9084 -3.0724 -3.0724 -1.7019 -1.7019 3.8465 3.8465 4.4592 4.4592 4.8603 4.8603 4.9433 4.9433 5.4623 5.4623 6.4117 6.4117 7.0491 7.0491 7.4323 7.4323 7.9350 7.9350 7.9970 7.9970 9.1652 9.1652 9.6258 9.6258 12.6408 12.6408 12.8475 12.8475 12.9185 12.9185 13.2292 13.2292 k = 0.1905 0.1905-0.0000 ( 3213 PWs) bands (ev): -8.9488 -8.9488 -7.8949 -7.8949 -3.1041 -3.1041 -1.7052 -1.7052 3.8579 3.8579 4.4611 4.4611 4.8187 4.8187 4.9204 4.9204 5.5340 5.5340 6.4390 6.4390 7.0700 7.0700 7.4262 7.4262 7.9160 7.9160 8.0735 8.0735 9.1803 9.1803 9.6659 9.6659 12.6447 12.6447 12.7523 12.7523 12.8909 12.8909 13.1777 13.1777 k = 0.1825 0.1825-0.0000 ( 3215 PWs) bands (ev): -8.9714 -8.9714 -7.8816 -7.8816 -3.1349 -3.1349 -1.7095 -1.7095 3.8689 3.8689 4.4674 4.4674 4.7749 4.7749 4.8986 4.8986 5.6044 5.6044 6.4710 6.4710 7.0820 7.0820 7.4199 7.4199 7.8908 7.8908 8.1620 8.1620 9.1982 9.1982 9.7048 9.7048 12.6415 12.6415 12.6609 12.6609 12.8609 12.8609 13.1339 13.1339 k = 0.1746 0.1746-0.0000 ( 3219 PWs) bands (ev): -8.9934 -8.9934 -7.8685 -7.8685 -3.1647 -3.1647 -1.7147 -1.7147 3.8797 3.8797 4.4778 4.4778 4.7298 4.7298 4.8778 4.8778 5.6729 5.6729 6.5073 6.5073 7.0874 7.0874 7.4133 7.4133 7.8609 7.8609 8.2593 8.2593 9.2183 9.2183 9.7425 9.7425 12.5542 12.5542 12.6508 12.6508 12.8255 12.8255 13.1000 13.1000 k = 0.1667 0.1667-0.0000 ( 3219 PWs) bands (ev): -9.0148 -9.0148 -7.8557 -7.8557 -3.1935 -3.1935 -1.7207 -1.7207 3.8901 3.8901 4.4919 4.4919 4.6837 4.6837 4.8581 4.8581 5.7391 5.7391 6.5471 6.5471 7.0885 7.0885 7.4066 7.4066 7.8274 7.8274 8.3632 8.3632 9.2400 9.2400 9.7791 9.7791 12.4555 12.4555 12.6497 12.6497 12.7840 12.7840 13.0770 13.0770 k = 0.1587 0.1587-0.0000 ( 3223 PWs) bands (ev): -9.0356 -9.0356 -7.8432 -7.8432 -3.2211 -3.2211 -1.7274 -1.7274 3.9004 3.9004 4.5091 4.5091 4.6374 4.6374 4.8394 4.8394 5.8024 5.8024 6.5900 6.5900 7.0872 7.0872 7.3998 7.3998 7.7914 7.7914 8.4719 8.4719 9.2624 9.2624 9.8143 9.8143 12.3563 12.3563 12.6457 12.6457 12.7381 12.7381 13.0644 13.0644 k = 0.1508 0.1508-0.0000 ( 3227 PWs) bands (ev): -9.0558 -9.0558 -7.8310 -7.8310 -3.2476 -3.2476 -1.7347 -1.7347 3.9106 3.9106 4.5291 4.5291 4.5912 4.5912 4.8218 4.8218 5.8623 5.8623 6.6354 6.6354 7.0852 7.0852 7.3929 7.3929 7.7537 7.7537 8.5839 8.5839 9.2849 9.2849 9.8482 9.8482 12.2572 12.2572 12.6338 12.6338 12.6942 12.6942 13.0605 13.0605 k = 0.1429 0.1429-0.0000 ( 3231 PWs) bands (ev): -9.0752 -9.0752 -7.8192 -7.8192 -3.2729 -3.2729 -1.7425 -1.7425 3.9209 3.9209 4.5452 4.5452 4.5516 4.5516 4.8052 4.8052 5.9182 5.9182 6.6827 6.6827 7.0838 7.0838 7.3860 7.3860 7.7151 7.7151 8.6978 8.6978 9.3069 9.3069 9.8806 9.8806 12.1587 12.1587 12.6009 12.6009 12.6669 12.6669 13.0638 13.0638 k = 0.1349 0.1349-0.0000 ( 3231 PWs) bands (ev): -9.0938 -9.0938 -7.8078 -7.8078 -3.2970 -3.2970 -1.7506 -1.7506 3.9313 3.9313 4.5009 4.5009 4.5748 4.5748 4.7896 4.7896 5.9696 5.9696 6.7316 6.7316 7.0840 7.0840 7.3790 7.3790 7.6765 7.6765 8.8128 8.8128 9.3278 9.3278 9.9116 9.9116 12.0611 12.0611 12.5497 12.5497 12.6551 12.6551 13.0724 13.0725 k = 0.1270 0.1270-0.0000 ( 3225 PWs) bands (ev): -9.1116 -9.1116 -7.7969 -7.7969 -3.3199 -3.3199 -1.7590 -1.7590 3.9419 3.9419 4.4576 4.4576 4.5994 4.5994 4.7751 4.7751 6.0159 6.0159 6.7815 6.7815 7.0866 7.0866 7.3722 7.3722 7.6385 7.6385 8.9277 8.9277 9.3472 9.3472 9.9411 9.9411 11.9649 11.9649 12.4927 12.4927 12.6474 12.6474 13.0545 13.0546 k = 0.1190 0.1190-0.0000 ( 3229 PWs) bands (ev): -9.1286 -9.1286 -7.7864 -7.7864 -3.3415 -3.3415 -1.7676 -1.7676 3.9527 3.9527 4.4157 4.4157 4.6244 4.6244 4.7615 4.7615 6.0570 6.0570 6.8320 6.8320 7.0922 7.0922 7.3654 7.3654 7.6018 7.6018 9.0416 9.0416 9.3649 9.3649 9.9689 9.9689 11.8706 11.8706 12.4339 12.4339 12.6403 12.6403 13.0031 13.0031 k = 0.1111 0.1111-0.0000 ( 3229 PWs) bands (ev): -9.1446 -9.1446 -7.7764 -7.7764 -3.3618 -3.3618 -1.7762 -1.7762 3.9638 3.9638 4.3757 4.3757 4.6493 4.6493 4.7490 4.7490 6.0925 6.0925 6.8826 6.8826 7.1009 7.1009 7.3588 7.3588 7.5668 7.5668 9.1532 9.1532 9.3811 9.3811 9.9952 9.9952 11.7785 11.7785 12.3748 12.3748 12.6332 12.6332 12.9551 12.9551 k = 0.1032 0.1032-0.0000 ( 3225 PWs) bands (ev): -9.1598 -9.1598 -7.7670 -7.7670 -3.3808 -3.3808 -1.7848 -1.7848 3.9752 3.9752 4.3377 4.3377 4.6736 4.6736 4.7374 4.7374 6.1225 6.1225 6.9328 6.9328 7.1129 7.1129 7.3525 7.3525 7.5341 7.5341 9.2597 9.2597 9.3977 9.3977 10.0199 10.0199 11.6892 11.6892 12.3161 12.3161 12.6260 12.6260 12.9114 12.9114 k = 0.0952 0.0952-0.0000 ( 3231 PWs) bands (ev): -9.1739 -9.1739 -7.7581 -7.7581 -3.3984 -3.3984 -1.7931 -1.7931 3.9866 3.9866 4.3018 4.3018 4.6969 4.6969 4.7268 4.7268 6.1472 6.1472 6.9822 6.9822 7.1278 7.1278 7.3464 7.3464 7.5040 7.5040 9.3480 9.3480 9.4269 9.4269 10.0429 10.0429 11.6033 11.6033 12.2582 12.2582 12.6185 12.6185 12.8720 12.8720 k = 0.0873 0.0873-0.0000 ( 3235 PWs) bands (ev): -9.1871 -9.1871 -7.7498 -7.7498 -3.4147 -3.4147 -1.8012 -1.8012 3.9982 3.9982 4.2684 4.2684 4.7157 4.7157 4.7203 4.7203 6.1670 6.1670 7.0303 7.0303 7.1452 7.1452 7.3406 7.3406 7.4768 7.4768 9.3855 9.3855 9.5008 9.5008 10.0642 10.0642 11.5211 11.5211 12.2017 12.2017 12.6110 12.6110 12.8371 12.8371 k = 0.0794 0.0794-0.0000 ( 3231 PWs) bands (ev): -9.1992 -9.1992 -7.7422 -7.7422 -3.4297 -3.4297 -1.8090 -1.8090 4.0096 4.0096 4.2375 4.2375 4.7080 4.7080 4.7396 4.7396 6.1824 6.1824 7.0763 7.0763 7.1645 7.1645 7.3353 7.3353 7.4527 7.4527 9.3961 9.3961 9.5946 9.5946 10.0839 10.0839 11.4433 11.4433 12.1468 12.1468 12.6036 12.6036 12.8065 12.8065 k = 0.0714 0.0714-0.0000 ( 3227 PWs) bands (ev): -9.2102 -9.2102 -7.7352 -7.7352 -3.4432 -3.4432 -1.8162 -1.8162 4.0207 4.0207 4.2093 4.2093 4.7001 4.7001 4.7580 4.7580 6.1940 6.1940 7.1198 7.1198 7.1848 7.1848 7.3304 7.3304 7.4320 7.4320 9.4000 9.4000 9.6878 9.6878 10.1021 10.1021 11.3704 11.3704 12.0940 12.0940 12.5964 12.5964 12.7801 12.7801 k = 0.0635 0.0635-0.0000 ( 3223 PWs) bands (ev): -9.2202 -9.2202 -7.7289 -7.7289 -3.4553 -3.4553 -1.8230 -1.8230 4.0313 4.0313 4.1839 4.1839 4.6931 4.6931 4.7745 4.7745 6.2025 6.2025 7.1600 7.1600 7.2054 7.2054 7.3261 7.3261 7.4146 7.4146 9.4006 9.4006 9.7760 9.7760 10.1188 10.1188 11.3031 11.3031 12.0437 12.0437 12.5895 12.5895 12.7576 12.7576 k = 0.0556 0.0556-0.0000 ( 3225 PWs) bands (ev): -9.2290 -9.2290 -7.7232 -7.7232 -3.4661 -3.4661 -1.8291 -1.8291 4.0411 4.0411 4.1615 4.1615 4.6869 4.6869 4.7889 4.7889 6.2085 6.2085 7.1961 7.1961 7.2256 7.2256 7.3224 7.3224 7.4008 7.4008 9.3992 9.3992 9.8575 9.8575 10.1342 10.1342 11.2419 11.2419 11.9966 11.9966 12.5831 12.5831 12.7388 12.7388 k = 0.0476 0.0476-0.0000 ( 3219 PWs) bands (ev): -9.2367 -9.2367 -7.7183 -7.7183 -3.4754 -3.4754 -1.8346 -1.8346 4.0498 4.0498 4.1423 4.1423 4.6816 4.6816 4.8012 4.8012 6.2125 6.2125 7.2268 7.2268 7.2449 7.2449 7.3196 7.3196 7.3907 7.3907 9.3965 9.3965 9.9306 9.9306 10.1486 10.1486 11.1873 11.1873 11.9532 11.9532 12.5773 12.5773 12.7233 12.7233 k = 0.0397 0.0397-0.0000 ( 3215 PWs) bands (ev): -9.2432 -9.2432 -7.7141 -7.7141 -3.4833 -3.4833 -1.8393 -1.8393 4.0570 4.0570 4.1266 4.1266 4.6771 4.6771 4.8114 4.8114 6.2151 6.2151 7.2507 7.2507 7.2631 7.2631 7.3177 7.3177 7.3845 7.3845 9.3931 9.3931 9.9936 9.9936 10.1625 10.1625 11.1401 11.1401 11.9143 11.9143 12.5723 12.5723 12.7108 12.7108 k = 0.0317 0.0317-0.0000 ( 3223 PWs) bands (ev): -9.2486 -9.2486 -7.7107 -7.7107 -3.4898 -3.4898 -1.8432 -1.8432 4.0623 4.0623 4.1146 4.1146 4.6735 4.6735 4.8195 4.8195 6.2166 6.2166 7.2672 7.2672 7.2791 7.2791 7.3171 7.3171 7.3823 7.3823 9.3894 9.3894 10.0447 10.0447 10.1767 10.1767 11.1006 11.1006 11.8807 11.8807 12.5681 12.5681 12.7011 12.7011 k = 0.0238 0.0238-0.0000 ( 3227 PWs) bands (ev): -9.2528 -9.2528 -7.7080 -7.7080 -3.4948 -3.4948 -1.8463 -1.8463 4.0652 4.0652 4.1066 4.1066 4.6706 4.6706 4.8257 4.8257 6.2175 6.2175 7.2778 7.2778 7.2908 7.2908 7.3179 7.3179 7.3836 7.3836 9.3861 9.3861 10.0822 10.0822 10.1914 10.1914 11.0693 11.0693 11.8533 11.8533 12.5647 12.5647 12.6938 12.6938 k = 0.0159 0.0159-0.0000 ( 3219 PWs) bands (ev): -9.2558 -9.2558 -7.7060 -7.7060 -3.4984 -3.4984 -1.8485 -1.8485 4.0658 4.0658 4.1024 4.1024 4.6686 4.6686 4.8300 4.8300 6.2180 6.2180 7.2839 7.2839 7.2978 7.2978 7.3197 7.3197 7.3867 7.3867 9.3834 9.3834 10.1063 10.1063 10.2057 10.2057 11.0467 11.0467 11.8330 11.8330 12.5623 12.5623 12.6888 12.6888 k = 0.0079 0.0079-0.0000 ( 3219 PWs) bands (ev): -9.2576 -9.2576 -7.7049 -7.7049 -3.5006 -3.5006 -1.8499 -1.8499 4.0654 4.0654 4.1008 4.1008 4.6674 4.6674 4.8326 4.8326 6.2182 6.2182 7.2868 7.2868 7.3014 7.3014 7.3214 7.3214 7.3896 7.3896 9.3817 9.3817 10.1190 10.1190 10.2164 10.2164 11.0330 11.0330 11.8204 11.8204 12.5608 12.5608 12.6858 12.6858 k = 0.0000 0.0000 0.0000 ( 3219 PWs) bands (ev): -9.2582 -9.2582 -7.7045 -7.7045 -3.5013 -3.5013 -1.8503 -1.8503 4.0651 4.0651 4.1005 4.1005 4.6670 4.6670 4.8335 4.8335 6.2182 6.2182 7.2877 7.2877 7.3025 7.3025 7.3221 7.3221 7.3908 7.3908 9.3811 9.3811 10.1229 10.1229 10.2204 10.2204 11.0285 11.0285 11.8162 11.8162 12.5603 12.5603 12.6848 12.6848 k = 0.0000 0.0000 0.0000 ( 3219 PWs) bands (ev): -9.2582 -9.2582 -7.7045 -7.7045 -3.5013 -3.5013 -1.8503 -1.8503 4.0651 4.0651 4.1005 4.1005 4.6670 4.6670 4.8335 4.8335 6.2182 6.2182 7.2877 7.2877 7.3025 7.3025 7.3221 7.3221 7.3908 7.3908 9.3811 9.3811 10.1229 10.1229 10.2204 10.2204 11.0285 11.0285 11.8162 11.8162 12.5603 12.5603 12.6848 12.6848 k = 0.0000 0.0000 0.0113 ( 3219 PWs) bands (ev): -9.2581 -9.2581 -7.7045 -7.7045 -3.5027 -3.5027 -1.8481 -1.8481 4.0652 4.0652 4.1006 4.1006 4.6669 4.6669 4.8221 4.8221 6.2306 6.2306 7.2417 7.2417 7.2927 7.2927 7.3496 7.3496 7.4214 7.4214 9.3799 9.3799 10.1215 10.1215 10.2190 10.2190 11.0304 11.0304 11.8166 11.8166 12.5584 12.5584 12.6843 12.6843 k = 0.0000 0.0000 0.0225 ( 3223 PWs) bands (ev): -9.2578 -9.2578 -7.7045 -7.7045 -3.5069 -3.5069 -1.8414 -1.8414 4.0655 4.0655 4.1009 4.1009 4.6664 4.6664 4.7893 4.7893 6.2664 6.2664 7.1904 7.1904 7.2447 7.2447 7.4044 7.4044 7.4727 7.4727 9.3763 9.3763 10.1174 10.1174 10.2148 10.2148 11.0361 11.0361 11.8177 11.8177 12.5527 12.5527 12.6827 12.6827 k = 0.0000 0.0000 0.0338 ( 3219 PWs) bands (ev): -9.2574 -9.2574 -7.7045 -7.7045 -3.5138 -3.5138 -1.8305 -1.8305 4.0660 4.0660 4.1015 4.1015 4.6656 4.6656 4.7382 4.7382 6.3224 6.3224 7.1403 7.1403 7.1952 7.1952 7.4603 7.4603 7.5280 7.5280 9.3702 9.3702 10.1105 10.1105 10.2078 10.2078 11.0455 11.0455 11.8196 11.8196 12.5434 12.5434 12.6802 12.6802 k = 0.0000 0.0000 0.0450 ( 3223 PWs) bands (ev): -9.2567 -9.2567 -7.7045 -7.7045 -3.5231 -3.5231 -1.8155 -1.8155 4.0667 4.0667 4.1023 4.1023 4.6645 4.6645 4.6728 4.6728 6.3947 6.3947 7.0915 7.0915 7.1463 7.1463 7.5171 7.5171 7.5848 7.5848 9.3617 9.3617 10.1010 10.1010 10.1982 10.1982 11.0587 11.0587 11.8222 11.8222 12.5309 12.5309 12.6766 12.6766 k = 0.0000 0.0000 0.0563 ( 3223 PWs) bands (ev): -9.2559 -9.2559 -7.7044 -7.7044 -3.5346 -3.5346 -1.7967 -1.7967 4.0676 4.0676 4.1033 4.1033 4.5971 4.5971 4.6631 4.6631 6.4794 6.4794 7.0444 7.0444 7.0987 7.0987 7.5746 7.5746 7.6427 7.6427 9.3506 9.3506 10.0889 10.0889 10.1858 10.1858 11.0754 11.0754 11.8256 11.8256 12.5155 12.5155 12.6721 12.6721 k = 0.0000 0.0000 0.0675 ( 3223 PWs) bands (ev): -9.2549 -9.2549 -7.7044 -7.7044 -3.5481 -3.5481 -1.7746 -1.7746 4.0686 4.0686 4.1046 4.1046 4.5144 4.5144 4.6614 4.6614 6.5732 6.5732 6.9989 6.9989 7.0525 7.0525 7.6326 7.6326 7.7013 7.7013 9.3370 9.3370 10.0742 10.0742 10.1709 10.1709 11.0956 11.0956 11.8296 11.8296 12.4976 12.4976 12.6668 12.6668 k = 0.0000 0.0000 0.0788 ( 3223 PWs) bands (ev): -9.2538 -9.2538 -7.7044 -7.7044 -3.5632 -3.5632 -1.7495 -1.7495 4.0698 4.0698 4.1060 4.1060 4.4274 4.4274 4.6595 4.6595 6.6734 6.6734 6.9551 6.9551 7.0079 7.0079 7.6910 7.6910 7.7604 7.7604 9.3208 9.3208 10.0570 10.0570 10.1535 10.1535 11.1192 11.1192 11.8342 11.8342 12.4778 12.4778 12.6605 12.6605 k = 0.0000 0.0000 0.0900 ( 3211 PWs) bands (ev): -9.2526 -9.2526 -7.7044 -7.7044 -3.5796 -3.5796 -1.7219 -1.7219 4.0712 4.0712 4.1075 4.1075 4.3380 4.3380 4.6574 4.6574 6.7780 6.7780 6.9134 6.9134 6.9651 6.9651 7.7497 7.7497 7.8197 7.8197 9.3018 9.3018 10.0375 10.0375 10.1337 10.1337 11.1459 11.1459 11.8394 11.8394 12.4566 12.4566 12.6536 12.6536 k = 0.0000 0.0000 0.1013 ( 3211 PWs) bands (ev): -9.2512 -9.2512 -7.7044 -7.7044 -3.5969 -3.5969 -1.6923 -1.6923 4.0726 4.0726 4.1092 4.1092 4.2479 4.2479 4.6552 4.6552 6.8684 6.8684 6.8907 6.8907 6.9241 6.9241 7.8084 7.8084 7.8791 7.8791 9.2800 9.2800 10.0158 10.0158 10.1116 10.1116 11.1755 11.1755 11.8452 11.8452 12.4342 12.4342 12.6459 12.6459 k = 0.0000 0.0000 0.1125 ( 3215 PWs) bands (ev): -9.2498 -9.2498 -7.7043 -7.7043 -3.6148 -3.6148 -1.6611 -1.6611 4.0742 4.0742 4.1110 4.1110 4.1585 4.1585 4.6528 4.6528 6.8340 6.8340 6.8852 6.8852 6.9965 6.9965 7.8670 7.8670 7.9383 7.9383 9.2553 9.2553 9.9920 9.9920 10.0875 10.0875 11.2077 11.2077 11.8514 11.8514 12.4112 12.4112 12.6377 12.6377 k = 0.0000 0.0000 0.1238 ( 3223 PWs) bands (ev): -9.2483 -9.2483 -7.7043 -7.7043 -3.6330 -3.6330 -1.6288 -1.6288 4.0699 4.0699 4.0765 4.0765 4.1129 4.1129 4.6503 4.6503 6.7981 6.7981 6.8482 6.8482 7.1067 7.1067 7.9252 7.9252 7.9972 7.9972 9.2277 9.2277 9.9663 9.9663 10.0616 10.0616 11.2424 11.2424 11.8581 11.8581 12.3880 12.3880 12.6290 12.6290 k = 0.0000 0.0000 0.1350 ( 3223 PWs) bands (ev): -9.2468 -9.2468 -7.7043 -7.7043 -3.6512 -3.6512 -1.5959 -1.5959 3.9852 3.9852 4.0776 4.0776 4.1148 4.1148 4.6478 4.6478 6.7641 6.7641 6.8135 6.8135 7.2173 7.2173 7.9827 7.9827 8.0554 8.0554 9.1970 9.1970 9.9390 9.9390 10.0340 10.0340 11.2790 11.2790 11.8650 11.8650 12.3649 12.3649 12.6199 12.6199 k = 0.0000 0.0000 0.1463 ( 3215 PWs) bands (ev): -9.2452 -9.2452 -7.7043 -7.7043 -3.6691 -3.6691 -1.5630 -1.5630 3.9031 3.9031 4.0792 4.0792 4.1168 4.1168 4.6452 4.6452 6.7324 6.7324 6.7809 6.7809 7.3274 7.3274 8.0394 8.0394 8.1127 8.1127 9.1631 9.1631 9.9104 9.9104 10.0050 10.0050 11.3173 11.3173 11.8722 11.8722 12.3423 12.3423 12.6106 12.6106 k = 0.0000 0.0000 0.1575 ( 3215 PWs) bands (ev): -9.2437 -9.2437 -7.7043 -7.7043 -3.6865 -3.6865 -1.5304 -1.5304 3.8250 3.8250 4.0809 4.0809 4.1188 4.1188 4.6427 4.6427 6.7028 6.7028 6.7506 6.7506 7.4364 7.4364 8.0949 8.0949 8.1686 8.1686 9.1260 9.1260 9.8807 9.8807 9.9751 9.9751 11.3567 11.3567 11.8795 11.8795 12.3205 12.3205 12.6013 12.6013 k = 0.0000 0.0000 0.1688 ( 3227 PWs) bands (ev): -9.2422 -9.2422 -7.7042 -7.7042 -3.7031 -3.7031 -1.4987 -1.4987 3.7515 3.7515 4.0826 4.0826 4.1207 4.1207 4.6402 4.6402 6.6756 6.6756 6.7227 6.7227 7.5441 7.5441 8.1487 8.1487 8.2230 8.2230 9.0856 9.0856 9.8503 9.8503 9.9445 9.9445 11.3967 11.3967 11.8868 11.8868 12.2997 12.2997 12.5919 12.5919 k = 0.0000 0.0000 0.1800 ( 3219 PWs) bands (ev): -9.2407 -9.2407 -7.7042 -7.7042 -3.7187 -3.7187 -1.4683 -1.4683 3.6831 3.6831 4.0842 4.0842 4.1225 4.1225 4.6379 4.6379 6.6508 6.6508 6.6973 6.6973 7.6499 7.6499 8.2005 8.2005 8.2752 8.2752 9.0417 9.0417 9.8198 9.8198 9.9137 9.9137 11.4368 11.4368 11.8940 11.8940 12.2802 12.2802 12.5828 12.5828 k = 0.0000 0.0000 0.1913 ( 3211 PWs) bands (ev): -9.2394 -9.2394 -7.7042 -7.7042 -3.7332 -3.7332 -1.4397 -1.4397 3.6203 3.6203 4.0857 4.0857 4.1243 4.1243 4.6356 4.6356 6.6284 6.6284 6.6743 6.6743 7.7537 7.7537 8.2497 8.2497 8.3248 8.3248 8.9944 8.9944 9.7894 9.7894 9.8832 9.8832 11.4761 11.4761 11.9009 11.9009 12.2623 12.2623 12.5741 12.5741 k = 0.0000 0.0000 0.2025 ( 3211 PWs) bands (ev): -9.2381 -9.2381 -7.7042 -7.7042 -3.7463 -3.7463 -1.4133 -1.4133 3.5637 3.5637 4.0871 4.0871 4.1259 4.1259 4.6336 4.6336 6.6085 6.6085 6.6539 6.6539 7.8550 7.8550 8.2958 8.2958 8.3713 8.3713 8.9436 8.9436 9.7600 9.7600 9.8537 9.8537 11.5140 11.5140 11.9075 11.9075 12.2460 12.2460 12.5659 12.5659 k = 0.0000 0.0000 0.2138 ( 3211 PWs) bands (ev): -9.2370 -9.2370 -7.7041 -7.7041 -3.7580 -3.7580 -1.3894 -1.3894 3.5136 3.5136 4.0884 4.0884 4.1274 4.1274 4.6318 4.6318 6.5912 6.5912 6.6361 6.6361 7.9537 7.9537 8.3381 8.3381 8.4139 8.4139 8.8892 8.8892 9.7321 9.7321 9.8257 9.8257 11.5496 11.5496 11.9136 11.9136 12.2317 12.2317 12.5584 12.5584 k = 0.0000 0.0000 0.2250 ( 3207 PWs) bands (ev): -9.2360 -9.2360 -7.7041 -7.7041 -3.7680 -3.7680 -1.3686 -1.3686 3.4705 3.4705 4.0895 4.0895 4.1287 4.1287 4.6302 4.6302 6.5765 6.5765 6.6210 6.6210 8.0494 8.0494 8.3759 8.3759 8.4519 8.4519 8.8312 8.8312 9.7064 9.7064 9.8000 9.8000 11.5819 11.5819 11.9190 11.9190 12.2193 12.2193 12.5517 12.5517 k = 0.0000 0.0000 0.2363 ( 3198 PWs) bands (ev): -9.2352 -9.2352 -7.7041 -7.7041 -3.7764 -3.7764 -1.3511 -1.3511 3.4347 3.4347 4.0905 4.0905 4.1298 4.1298 4.6288 4.6288 6.5644 6.5644 6.6085 6.6085 8.1421 8.1421 8.4085 8.4085 8.4845 8.4845 8.7698 8.7698 9.6839 9.6839 9.7774 9.7774 11.6101 11.6101 11.9237 11.9237 12.2091 12.2091 12.5460 12.5460 k = 0.0000 0.0000 0.2475 ( 3198 PWs) bands (ev): -9.2345 -9.2345 -7.7041 -7.7041 -3.7830 -3.7830 -1.3371 -1.3371 3.4066 3.4066 4.0912 4.0912 4.1307 4.1307 4.6277 4.6277 6.5549 6.5549 6.5988 6.5988 8.2312 8.2312 8.4351 8.4351 8.5110 8.5110 8.7049 8.7049 9.6652 9.6652 9.7587 9.7587 11.6332 11.6332 11.9274 11.9274 12.2010 12.2010 12.5415 12.5415 k = 0.0000 0.0000 0.2588 ( 3202 PWs) bands (ev): -9.2340 -9.2340 -7.7041 -7.7041 -3.7877 -3.7877 -1.3270 -1.3270 3.3863 3.3863 4.0918 4.0918 4.1313 4.1313 4.6270 4.6270 6.5481 6.5481 6.5918 6.5918 8.3162 8.3162 8.4552 8.4552 8.5306 8.5306 8.6368 8.6368 9.6512 9.6512 9.7447 9.7447 11.6505 11.6505 11.9302 11.9302 12.1952 12.1952 12.5381 12.5381 k = 0.0000 0.0000 0.2700 ( 3210 PWs) bands (ev): -9.2337 -9.2337 -7.7041 -7.7041 -3.7906 -3.7906 -1.3208 -1.3208 3.3740 3.3740 4.0921 4.0921 4.1317 4.1317 4.6265 4.6265 6.5441 6.5441 6.5876 6.5876 8.3940 8.3940 8.4701 8.4701 8.5426 8.5426 8.5666 8.5666 9.6425 9.6425 9.7360 9.7360 11.6611 11.6611 11.9319 11.9319 12.1917 12.1917 12.5361 12.5361 k = 0.0000 0.0000 0.2813 ( 3210 PWs) bands (ev): -9.2336 -9.2336 -7.7041 -7.7041 -3.7916 -3.7916 -1.3187 -1.3187 3.3699 3.3699 4.0922 4.0922 4.1318 4.1318 4.6263 4.6263 6.5427 6.5427 6.5862 6.5862 8.4373 8.4373 8.4952 8.4952 8.5058 8.5058 8.5466 8.5466 9.6395 9.6395 9.7331 9.7331 11.6647 11.6647 11.9325 11.9325 12.1905 12.1905 12.5354 12.5354 k = 0.0000 0.0000 0.2813 ( 3210 PWs) bands (ev): -9.2336 -9.2336 -7.7041 -7.7041 -3.7916 -3.7916 -1.3187 -1.3187 3.3699 3.3699 4.0922 4.0922 4.1318 4.1318 4.6263 4.6263 6.5427 6.5427 6.5862 6.5862 8.4373 8.4373 8.4952 8.4952 8.5058 8.5058 8.5466 8.5466 9.6395 9.6395 9.7331 9.7331 11.6647 11.6647 11.9325 11.9325 12.1905 12.1905 12.5354 12.5354 k = 0.0000 0.0111 0.2813 ( 3206 PWs) bands (ev): -9.2331 -9.2331 -7.7045 -7.7045 -3.7905 -3.7905 -1.3190 -1.3190 3.3704 3.3704 4.0935 4.0935 4.1330 4.1330 4.6264 4.6264 6.5422 6.5422 6.5857 6.5857 8.3950 8.3950 8.4621 8.4621 8.5173 8.5173 8.6026 8.6026 9.6384 9.6384 9.7315 9.7315 11.6696 11.6696 11.9325 11.9325 12.1910 12.1910 12.5403 12.5403 k = 0.0000 0.0222 0.2813 ( 3198 PWs) bands (ev): -9.2314 -9.2314 -7.7056 -7.7056 -3.7875 -3.7875 -1.3198 -1.3198 3.3718 3.3718 4.0970 4.0970 4.1366 4.1366 4.6268 4.6268 6.5405 6.5405 6.5842 6.5842 8.3090 8.3090 8.4431 8.4431 8.5143 8.5143 8.6868 8.6868 9.6344 9.6344 9.7273 9.7273 11.6842 11.6842 11.9327 11.9327 12.1926 12.1926 12.5547 12.5547 k = 0.0000 0.0333 0.2813 ( 3194 PWs) bands (ev): -9.2285 -9.2285 -7.7075 -7.7075 -3.7824 -3.7824 -1.3212 -1.3212 3.3741 3.3741 4.1026 4.1026 4.1431 4.1431 4.6273 4.6273 6.5372 6.5372 6.5821 6.5821 8.2163 8.2163 8.4166 8.4166 8.5095 8.5095 8.7715 8.7715 9.6261 9.6261 9.7222 9.7222 11.7080 11.7080 11.9330 11.9330 12.1951 12.1951 12.5785 12.5785 k = 0.0000 0.0444 0.2813 ( 3190 PWs) bands (ev): -9.2246 -9.2246 -7.7102 -7.7102 -3.7753 -3.7753 -1.3231 -1.3231 3.3774 3.3774 4.1096 4.1096 4.1529 4.1529 4.6280 4.6280 6.5319 6.5319 6.5797 6.5797 8.1218 8.1218 8.3795 8.3795 8.5045 8.5045 8.8544 8.8544 9.6118 9.6118 9.7182 9.7182 11.7406 11.7406 11.9335 11.9335 12.1986 12.1986 12.6112 12.6112 k = 0.0000 0.0556 0.2813 ( 3190 PWs) bands (ev): -9.2196 -9.2196 -7.7136 -7.7136 -3.7662 -3.7662 -1.3256 -1.3256 3.3817 3.3817 4.1174 4.1174 4.1666 4.1666 4.6288 4.6288 6.5241 6.5241 6.5776 6.5776 8.0266 8.0266 8.3320 8.3320 8.4995 8.4995 8.9347 8.9347 9.5903 9.5903 9.7170 9.7170 11.7811 11.7811 11.9341 11.9341 12.2030 12.2030 12.6524 12.6524 k = 0.0000 0.0667 0.2813 ( 3190 PWs) bands (ev): -9.2134 -9.2134 -7.7178 -7.7178 -3.7551 -3.7551 -1.3286 -1.3286 3.3870 3.3870 4.1258 4.1258 4.1844 4.1844 4.6297 4.6297 6.5135 6.5135 6.5758 6.5758 7.9314 7.9314 8.2753 8.2753 8.4944 8.4944 9.0120 9.0120 9.5619 9.5619 9.7187 9.7187 11.8285 11.8285 11.9349 11.9349 12.2082 12.2082 12.7014 12.7014 k = 0.0000 0.0778 0.2813 ( 3198 PWs) bands (ev): -9.2062 -9.2062 -7.7228 -7.7228 -3.7420 -3.7420 -1.3323 -1.3323 3.3933 3.3933 4.1347 4.1347 4.2064 4.2064 4.6307 4.6307 6.5000 6.5000 6.5741 6.5741 7.8370 7.8370 8.2104 8.2104 8.4890 8.4890 9.0860 9.0860 9.5277 9.5277 9.7228 9.7228 11.8818 11.8818 11.9363 11.9363 12.2141 12.2141 12.7576 12.7576 k = 0.0000 0.0889 0.2813 ( 3198 PWs) bands (ev): -9.1979 -9.1979 -7.7285 -7.7285 -3.7270 -3.7270 -1.3365 -1.3365 3.4006 3.4006 4.1442 4.1442 4.2323 4.2323 4.6316 4.6316 6.4838 6.4838 6.5723 6.5723 7.7438 7.7438 8.1384 8.1384 8.4834 8.4834 9.1563 9.1563 9.4889 9.4889 9.7287 9.7287 11.9303 11.9303 11.9479 11.9479 12.2206 12.2206 12.8203 12.8203 k = 0.0000 0.1000 0.2813 ( 3194 PWs) bands (ev): -9.1886 -9.1886 -7.7350 -7.7350 -3.7099 -3.7099 -1.3414 -1.3414 3.4091 3.4091 4.1545 4.1545 4.2619 4.2619 4.6324 4.6324 6.4650 6.4650 6.5699 6.5699 7.6527 7.6527 8.0603 8.0603 8.4775 8.4775 9.2223 9.2223 9.4470 9.4470 9.7358 9.7358 11.9359 11.9359 12.0069 12.0069 12.2276 12.2276 12.8888 12.8888 k = 0.0000 0.1111 0.2813 ( 3196 PWs) bands (ev): -9.1782 -9.1782 -7.7422 -7.7422 -3.6910 -3.6910 -1.3469 -1.3469 3.4187 3.4187 4.1655 4.1655 4.2952 4.2952 4.6330 4.6330 6.4438 6.4438 6.5660 6.5660 7.5646 7.5646 7.9770 7.9770 8.4715 8.4715 9.2820 9.2820 9.4045 9.4045 9.7438 9.7438 11.9375 11.9375 12.0737 12.0737 12.2351 12.2351 12.9625 12.9625 k = 0.0000 0.1222 0.2813 ( 3208 PWs) bands (ev): -9.1668 -9.1668 -7.7503 -7.7503 -3.6701 -3.6701 -1.3531 -1.3531 3.4295 3.4295 4.1775 4.1775 4.3318 4.3318 4.6333 4.6333 6.4202 6.4202 6.5601 6.5601 7.4804 7.4804 7.8894 7.8894 8.4653 8.4653 9.3187 9.3187 9.3788 9.3788 9.7523 9.7523 11.9391 11.9391 12.1437 12.1437 12.2428 12.2428 13.0407 13.0407 k = 0.0000 0.1333 0.2813 ( 3212 PWs) bands (ev): -9.1545 -9.1545 -7.7591 -7.7591 -3.6473 -3.6473 -1.3599 -1.3599 3.4414 3.4414 4.1903 4.1903 4.3718 4.3718 4.6333 4.6333 6.3945 6.3945 6.5510 6.5510 7.4013 7.4013 7.7982 7.7982 8.4591 8.4591 9.2901 9.2901 9.4126 9.4126 9.7611 9.7611 11.9408 11.9408 12.2159 12.2159 12.2508 12.2508 13.1230 13.1230 k = 0.0000 0.1444 0.2813 ( 3204 PWs) bands (ev): -9.1411 -9.1411 -7.7686 -7.7686 -3.6227 -3.6227 -1.3676 -1.3676 3.4546 3.4546 4.2041 4.2041 4.4150 4.4150 4.6328 4.6328 6.3666 6.3666 6.5376 6.5376 7.3288 7.3288 7.7043 7.7043 8.4528 8.4528 9.2425 9.2425 9.4601 9.4601 9.7698 9.7698 11.9428 11.9428 12.2587 12.2587 12.2898 12.2898 13.2087 13.2087 k = 0.0000 0.1556 0.2813 ( 3208 PWs) bands (ev): -9.1269 -9.1269 -7.7789 -7.7789 -3.5962 -3.5962 -1.3759 -1.3759 3.4691 3.4691 4.2188 4.2188 4.4612 4.4612 4.6319 4.6319 6.3368 6.3368 6.5185 6.5185 7.2644 7.2644 7.6082 7.6082 8.4467 8.4467 9.1920 9.1920 9.5056 9.5056 9.7782 9.7782 11.9452 11.9452 12.2667 12.2667 12.3645 12.3645 13.2973 13.2973 k = 0.0000 0.1667 0.2813 ( 3210 PWs) bands (ev): -9.1117 -9.1117 -7.7900 -7.7900 -3.5680 -3.5680 -1.3851 -1.3851 3.4848 3.4848 4.2345 4.2345 4.5102 4.5102 4.6303 4.6303 6.3051 6.3051 6.4925 6.4925 7.2096 7.2096 7.5107 7.5107 8.4406 8.4406 9.1405 9.1405 9.5472 9.5472 9.7861 9.7861 11.9481 11.9481 12.2746 12.2746 12.4399 12.4399 13.3884 13.3885 k = 0.0000 0.1778 0.2813 ( 3214 PWs) bands (ev): -9.0956 -9.0956 -7.8018 -7.8018 -3.5380 -3.5380 -1.3951 -1.3951 3.5018 3.5018 4.2510 4.2510 4.5620 4.5620 4.6282 4.6282 6.2717 6.2717 6.4587 6.4587 7.1653 7.1653 7.4122 7.4122 8.4346 8.4346 9.0889 9.0889 9.5844 9.5844 9.7933 9.7933 11.9516 11.9516 12.2823 12.2823 12.5153 12.5153 13.4816 13.4816 k = 0.0000 0.1889 0.2813 ( 3226 PWs) bands (ev): -9.0788 -9.0788 -7.8143 -7.8143 -3.5063 -3.5063 -1.4059 -1.4059 3.5202 3.5202 4.2685 4.2685 4.6162 4.6162 4.6255 4.6255 6.2366 6.2366 6.4168 6.4168 7.1320 7.1320 7.3133 7.3133 8.4288 8.4288 9.0377 9.0377 9.6171 9.6171 9.7995 9.7995 11.9558 11.9558 12.2899 12.2899 12.5905 12.5905 13.5765 13.5765 k = 0.0000 0.2000 0.2813 ( 3222 PWs) bands (ev): -9.0611 -9.0611 -7.8276 -7.8276 -3.4729 -3.4729 -1.4177 -1.4177 3.5400 3.5400 4.2868 4.2868 4.6218 4.6218 4.6730 4.6730 6.2000 6.2000 6.3674 6.3674 7.1092 7.1092 7.2146 7.2146 8.4231 8.4231 8.9871 8.9871 9.6451 9.6451 9.8044 9.8044 11.9609 11.9609 12.2974 12.2974 12.6651 12.6651 13.6272 13.6369 k = 0.0000 0.2111 0.2813 ( 3222 PWs) bands (ev): -9.0426 -9.0426 -7.8416 -7.8416 -3.4379 -3.4379 -1.4304 -1.4304 3.5611 3.5611 4.3061 4.3061 4.6176 4.6176 4.7317 4.7317 6.1621 6.1621 6.3116 6.3116 7.0959 7.0959 7.1165 7.1165 8.4175 8.4175 8.9374 8.9374 9.6683 9.6683 9.8079 9.8079 11.9669 11.9669 12.3048 12.3048 12.7388 12.7388 13.5924 13.5925 k = 0.0000 0.2222 0.2813 ( 3226 PWs) bands (ev): -9.0233 -9.0233 -7.8563 -7.8563 -3.4014 -3.4014 -1.4442 -1.4442 3.5836 3.5836 4.3262 4.3262 4.6126 4.6126 4.7921 4.7921 6.1229 6.1229 6.2507 6.2507 7.0197 7.0197 7.0907 7.0907 8.4121 8.4121 8.8889 8.8889 9.6867 9.6867 9.8097 9.8097 11.9741 11.9741 12.3123 12.3123 12.8113 12.8113 13.5596 13.5596 k = 0.0000 0.2333 0.2813 ( 3226 PWs) bands (ev): -9.0034 -9.0034 -7.8717 -7.8717 -3.3634 -3.3634 -1.4590 -1.4590 3.6075 3.6075 4.3471 4.3471 4.6070 4.6070 4.8539 4.8539 6.0826 6.0826 6.1864 6.1864 6.9247 6.9247 7.0920 7.0920 8.4067 8.4067 8.8417 8.8417 9.7002 9.7002 9.8097 9.8097 11.9827 11.9827 12.3200 12.3200 12.8825 12.8825 13.5296 13.5296 k = 0.0000 0.2444 0.2813 ( 3234 PWs) bands (ev): -8.9828 -8.9828 -7.8879 -7.8879 -3.3239 -3.3239 -1.4749 -1.4749 3.6328 3.6328 4.3689 4.3689 4.6007 4.6007 4.9167 4.9167 6.0413 6.0413 6.1199 6.1199 6.8321 6.8321 7.0985 7.0985 8.4014 8.4014 8.7961 8.7961 9.7089 9.7089 9.8077 9.8077 11.9926 11.9926 12.3280 12.3280 12.9520 12.9520 13.5031 13.5031 k = 0.0000 0.2556 0.2813 ( 3228 PWs) bands (ev): -8.9615 -8.9615 -7.9046 -7.9046 -3.2830 -3.2830 -1.4919 -1.4919 3.6595 3.6595 4.3915 4.3915 4.5939 4.5939 4.9798 4.9798 5.9990 5.9990 6.0523 6.0523 6.7426 6.7426 7.1090 7.1090 8.3962 8.3962 8.7522 8.7522 9.7128 9.7128 9.8036 9.8036 12.0042 12.0042 12.3367 12.3367 13.0198 13.0198 13.4806 13.4806 k = 0.0000 0.2667 0.2813 ( 3218 PWs) bands (ev): -8.9397 -8.9397 -7.9221 -7.9221 -3.2409 -3.2409 -1.5102 -1.5102 3.6875 3.6875 4.4148 4.4148 4.5867 4.5867 5.0426 5.0426 5.9554 5.9554 5.9848 5.9848 6.6572 6.6572 7.1227 7.1227 8.3909 8.3909 8.7100 8.7100 9.7120 9.7120 9.7971 9.7971 12.0175 12.0175 12.3463 12.3463 13.0855 13.0855 13.4623 13.4623 k = 0.0000 0.2778 0.2813 ( 3214 PWs) bands (ev): -8.9172 -8.9172 -7.9402 -7.9402 -3.1975 -3.1975 -1.5297 -1.5297 3.7170 3.7170 4.4389 4.4389 4.5791 4.5791 5.1039 5.1039 5.9072 5.9072 5.9215 5.9215 6.5768 6.5768 7.1386 7.1386 8.3856 8.3856 8.6697 8.6697 9.7067 9.7067 9.7884 9.7884 12.0328 12.0328 12.3570 12.3570 13.1489 13.1489 13.4484 13.4484 k = 0.0000 0.2889 0.2813 ( 3212 PWs) bands (ev): -8.8943 -8.8943 -7.9589 -7.9589 -3.1530 -3.1530 -1.5505 -1.5505 3.7477 3.7477 4.4637 4.4637 4.5715 4.5715 5.1627 5.1627 5.8450 5.8450 5.8723 5.8723 6.5028 6.5028 7.1562 7.1562 8.3803 8.3803 8.6315 8.6315 9.6971 9.6971 9.7773 9.7773 12.0501 12.0501 12.3691 12.3691 13.2095 13.2095 13.4389 13.4389 k = 0.0000 0.3000 0.2813 ( 3210 PWs) bands (ev): -8.8708 -8.8708 -7.9783 -7.9783 -3.1074 -3.1074 -1.5727 -1.5727 3.7798 3.7798 4.4890 4.4890 4.5639 4.5639 5.2172 5.2172 5.7791 5.7791 5.8273 5.8273 6.4368 6.4368 7.1748 7.1748 8.3749 8.3749 8.5952 8.5952 9.6834 9.6834 9.7638 9.7638 12.0697 12.0697 12.3830 12.3830 13.2668 13.2668 13.4338 13.4338 k = 0.0000 0.3111 0.2813 ( 3210 PWs) bands (ev): -8.8469 -8.8469 -7.9982 -7.9982 -3.0609 -3.0609 -1.5962 -1.5962 3.8132 3.8132 4.5147 4.5147 4.5570 4.5570 5.2653 5.2653 5.7137 5.7137 5.7827 5.7827 6.3810 6.3810 7.1937 7.1937 8.3694 8.3694 8.5611 8.5611 9.6660 9.6660 9.7480 9.7480 12.0916 12.0916 12.3989 12.3989 13.3200 13.3200 13.4329 13.4329 k = 0.0000 0.3222 0.2813 ( 3206 PWs) bands (ev): -8.8226 -8.8226 -8.0187 -8.0187 -3.0134 -3.0134 -1.6211 -1.6211 3.8478 3.8478 4.5373 4.5373 4.5542 4.5542 5.3048 5.3048 5.6493 5.6493 5.7381 5.7381 6.3377 6.3377 7.2125 7.2125 8.3638 8.3638 8.5291 8.5291 9.6453 9.6453 9.7299 9.7299 12.1159 12.1159 12.4170 12.4170 13.3675 13.3675 13.4362 13.4362 k = 0.0000 0.3333 0.2813 ( 3204 PWs) bands (ev): -8.7979 -8.7979 -8.0397 -8.0397 -2.9652 -2.9652 -1.6475 -1.6475 3.8836 3.8836 4.5392 4.5392 4.5733 4.5733 5.3329 5.3329 5.5863 5.5863 5.6935 5.6935 6.3094 6.3094 7.2306 7.2306 8.3581 8.3581 8.4993 8.4993 9.6218 9.6218 9.7098 9.7098 12.1429 12.1429 12.4376 12.4376 13.4072 13.4072 13.4441 13.4441 k = 0.0000 0.3444 0.2813 ( 3200 PWs) bands (ev): -8.7729 -8.7729 -8.0613 -8.0613 -2.9162 -2.9162 -1.6754 -1.6754 3.9205 3.9205 4.5342 4.5342 4.6007 4.6007 5.3478 5.3478 5.5246 5.5246 5.6490 5.6490 6.2981 6.2981 7.2474 7.2474 8.3523 8.3523 8.4717 8.4717 9.5960 9.5960 9.6877 9.6877 12.1725 12.1725 12.4608 12.4608 13.4342 13.4342 13.4592 13.4592 k = 0.0000 0.3556 0.2813 ( 3196 PWs) bands (ev): -8.7475 -8.7475 -8.0834 -8.0834 -2.8667 -2.8667 -1.7047 -1.7047 3.9585 3.9585 4.5292 4.5292 4.6295 4.6295 5.3486 5.3486 5.4644 5.4644 5.6047 5.6047 6.3044 6.3044 7.2624 7.2624 8.3465 8.3465 8.4463 8.4463 9.5685 9.5685 9.6639 9.6639 12.2049 12.2049 12.4867 12.4867 13.4476 13.4476 13.4800 13.4800 k = 0.0000 0.3667 0.2813 ( 3196 PWs) bands (ev): -8.7219 -8.7219 -8.1059 -8.1059 -2.8166 -2.8166 -1.7356 -1.7356 3.9974 3.9974 4.5251 4.5251 4.6591 4.6591 5.3363 5.3363 5.4058 5.4058 5.5606 5.5606 6.3274 6.3274 7.2749 7.2749 8.3406 8.3406 8.4230 8.4230 9.5399 9.5399 9.6387 9.6387 12.2401 12.2401 12.5155 12.5155 13.4524 13.4524 13.5002 13.5002 k = 0.0000 0.3778 0.2813 ( 3196 PWs) bands (ev): -8.6960 -8.6960 -8.1289 -8.1289 -2.7662 -2.7662 -1.7679 -1.7679 4.0371 4.0371 4.5219 4.5219 4.6895 4.6895 5.3131 5.3131 5.3490 5.3490 5.5168 5.5168 6.3646 6.3646 7.2845 7.2845 8.3348 8.3348 8.4019 8.4019 9.5111 9.5111 9.6124 9.6124 12.2782 12.2782 12.5470 12.5470 13.4477 13.4477 13.5204 13.5204 k = 0.0000 0.3889 0.2813 ( 3196 PWs) bands (ev): -8.6699 -8.6699 -8.1524 -8.1524 -2.7154 -2.7154 -1.8018 -1.8018 4.0776 4.0776 4.5198 4.5198 4.7205 4.7205 5.2817 5.2817 5.2942 5.2942 5.4734 5.4734 6.4132 6.4132 7.2904 7.2904 8.3291 8.3291 8.3830 8.3830 9.4826 9.4826 9.5852 9.5852 12.3192 12.3192 12.5814 12.5814 13.4331 13.4331 13.5412 13.5412 k = 0.0000 0.4000 0.2813 ( 3198 PWs) bands (ev): -8.6436 -8.6436 -8.1762 -8.1762 -2.6645 -2.6645 -1.8372 -1.8372 4.1186 4.1186 4.5185 4.5185 4.7522 4.7522 5.2405 5.2405 5.2462 5.2462 5.4303 5.4303 6.4701 6.4701 7.2920 7.2920 8.3235 8.3235 8.3661 8.3661 9.4554 9.4554 9.5575 9.5575 12.3632 12.3632 12.6185 12.6185 13.4095 13.4095 13.5560 13.5560 k = 0.0000 0.4111 0.2813 ( 3206 PWs) bands (ev): -8.6172 -8.6172 -8.2004 -8.2004 -2.6134 -2.6134 -1.8740 -1.8740 4.1600 4.1600 4.5180 4.5180 4.7846 4.7846 5.1907 5.1907 5.2065 5.2065 5.3878 5.3878 6.5328 6.5328 7.2888 7.2888 8.3182 8.3182 8.3512 8.3512 9.4301 9.4301 9.5299 9.5299 12.4101 12.4101 12.6583 12.6583 13.3786 13.3786 13.5265 13.5265 k = 0.0000 0.4222 0.2813 ( 3204 PWs) bands (ev): -8.5907 -8.5907 -8.2250 -8.2250 -2.5625 -2.5625 -1.9123 -1.9123 4.2015 4.2015 4.5178 4.5178 4.8176 4.8176 5.1435 5.1435 5.1662 5.1662 5.3457 5.3457 6.5991 6.5991 7.2803 7.2803 8.3132 8.3132 8.3383 8.3383 9.4075 9.4075 9.5026 9.5026 12.4599 12.4599 12.7004 12.7004 13.3409 13.3409 13.4549 13.4549 k = 0.0000 0.4333 0.2813 ( 3208 PWs) bands (ev): -8.5641 -8.5641 -8.2499 -8.2499 -2.5116 -2.5116 -1.9519 -1.9519 4.2428 4.2428 4.5174 4.5174 4.8512 4.8512 5.0999 5.0999 5.1267 5.1267 5.3041 5.3041 6.6675 6.6675 7.2660 7.2660 8.3087 8.3087 8.3273 8.3273 9.3882 9.3882 9.4761 9.4761 12.5127 12.5127 12.7447 12.7447 13.2959 13.2959 13.3799 13.3799 k = 0.0000 0.4444 0.2813 ( 3208 PWs) bands (ev): -8.5375 -8.5375 -8.2751 -8.2751 -2.4611 -2.4611 -1.9929 -1.9929 4.2835 4.2835 4.5160 4.5160 4.8855 4.8855 5.0610 5.0610 5.0894 5.0894 5.2630 5.2630 6.7363 6.7363 7.2456 7.2456 8.3047 8.3047 8.3182 8.3182 9.3727 9.3727 9.4510 9.4510 12.5684 12.5684 12.7910 12.7910 13.2412 13.2412 13.3111 13.3111 k = 0.0000 0.4556 0.2813 ( 3202 PWs) bands (ev): -8.5108 -8.5108 -8.3006 -8.3006 -2.4109 -2.4109 -2.0352 -2.0352 4.3231 4.3231 4.5126 4.5126 4.9203 4.9203 5.0278 5.0278 5.0553 5.0553 5.2226 5.2226 6.8044 6.8044 7.2189 7.2189 8.3013 8.3013 8.3107 8.3107 9.3615 9.3615 9.4277 9.4277 12.6269 12.6269 12.8389 12.8389 13.1760 13.1760 13.2515 13.2515 k = 0.0000 0.4667 0.2813 ( 3202 PWs) bands (ev): -8.4842 -8.4842 -8.3263 -8.3263 -2.3612 -2.3612 -2.0788 -2.0788 4.3610 4.3610 4.5058 4.5058 4.9556 4.9556 5.0018 5.0018 5.0257 5.0257 5.1827 5.1827 6.8708 6.8708 7.1858 7.1858 8.2986 8.2986 8.3049 8.3049 9.3549 9.3549 9.4067 9.4067 12.6881 12.6881 12.8880 12.8880 13.1049 13.1049 13.1976 13.1976 k = 0.0000 0.4778 0.2813 ( 3202 PWs) bands (ev): -8.4576 -8.4576 -8.3522 -8.3522 -2.3120 -2.3120 -2.1235 -2.1235 4.3964 4.3964 4.4946 4.4946 4.9819 4.9819 4.9933 4.9933 5.0020 5.0020 5.1434 5.1434 6.9344 6.9344 7.1464 7.1464 8.2968 8.2968 8.3007 8.3007 9.3529 9.3529 9.3885 9.3885 12.7519 12.7519 12.9372 12.9372 13.0331 13.0331 13.1457 13.1457 k = 0.0000 0.4889 0.2813 ( 3194 PWs) bands (ev): -8.4310 -8.4310 -8.3783 -8.3783 -2.2636 -2.2636 -2.1692 -2.1692 4.4283 4.4283 4.4780 4.4780 4.9743 4.9743 4.9841 4.9841 5.0295 5.0295 5.1047 5.1047 6.9946 6.9946 7.1012 7.1012 8.2960 8.2960 8.2978 8.2978 9.3555 9.3555 9.3736 9.3736 12.8181 12.8181 12.9530 12.9530 12.9960 12.9960 13.0943 13.0943 k = 0.0000 0.5000 0.2813 ( 3192 PWs) bands (ev): -8.4046 -8.4046 -8.4046 -8.4046 -2.2160 -2.2160 -2.2160 -2.2160 4.4557 4.4557 4.4557 4.4557 4.9748 4.9748 4.9748 4.9748 5.0667 5.0667 5.0667 5.0667 7.0503 7.0503 7.0503 7.0503 8.2963 8.2963 8.2963 8.2963 9.3625 9.3625 9.3625 9.3625 12.8863 12.8863 12.8863 12.8863 13.0433 13.0433 13.0433 13.0433 k = 0.0000 0.5000 0.2813 ( 3192 PWs) bands (ev): -8.4046 -8.4046 -8.4046 -8.4046 -2.2160 -2.2160 -2.2160 -2.2160 4.4557 4.4557 4.4557 4.4557 4.9748 4.9748 4.9748 4.9748 5.0667 5.0667 5.0667 5.0667 7.0503 7.0503 7.0503 7.0503 8.2963 8.2963 8.2963 8.2963 9.3625 9.3625 9.3625 9.3625 12.8863 12.8863 12.8863 12.8863 13.0433 13.0433 13.0433 13.0433 k = 0.0111 0.5000 0.2813 ( 3192 PWs) bands (ev): -8.4050 -8.4050 -8.4039 -8.4039 -2.2157 -2.2157 -2.2156 -2.2156 4.4559 4.4559 4.4572 4.4572 4.9158 4.9158 4.9221 4.9221 5.1205 5.1205 5.1286 5.1286 7.0501 7.0501 7.0503 7.0503 8.2914 8.2914 8.2940 8.2940 9.3573 9.3573 9.3605 9.3605 12.8882 12.8882 12.8905 12.8905 13.0462 13.0462 13.0473 13.0473 k = 0.0222 0.5000 0.2813 ( 3204 PWs) bands (ev): -8.4050 -8.4050 -8.4028 -8.4028 -2.2147 -2.2147 -2.2145 -2.2145 4.4573 4.4573 4.4600 4.4600 4.8324 4.8324 4.8387 4.8387 5.2091 5.2091 5.2189 5.2189 7.0494 7.0494 7.0498 7.0498 8.2792 8.2792 8.2844 8.2844 9.3451 9.3451 9.3513 9.3513 12.8961 12.8961 12.9007 12.9007 13.0558 13.0558 13.0581 13.0581 k = 0.0333 0.5000 0.2813 ( 3208 PWs) bands (ev): -8.4046 -8.4046 -8.4013 -8.4013 -2.2130 -2.2130 -2.2127 -2.2127 4.4592 4.4592 4.4634 4.4634 4.7494 4.7494 4.7554 4.7554 5.3026 5.3026 5.3137 5.3137 7.0484 7.0484 7.0490 7.0490 8.2600 8.2600 8.2676 8.2676 9.3261 9.3261 9.3353 9.3353 12.9096 12.9096 12.9163 12.9163 13.0720 13.0720 13.0757 13.0757 k = 0.0444 0.5000 0.2813 ( 3208 PWs) bands (ev): -8.4039 -8.4039 -8.3995 -8.3995 -2.2107 -2.2107 -2.2103 -2.2103 4.4593 4.4593 4.4651 4.4651 4.6714 4.6714 4.6773 4.6773 5.3980 5.3980 5.4104 5.4104 7.0469 7.0469 7.0477 7.0477 8.2338 8.2338 8.2438 8.2438 9.3009 9.3009 9.3130 9.3130 12.9283 12.9283 12.9369 12.9369 13.0945 13.0945 13.0998 13.0998 k = 0.0556 0.5000 0.2813 ( 3208 PWs) bands (ev): -8.4028 -8.4028 -8.3973 -8.3973 -2.2077 -2.2077 -2.2072 -2.2072 4.4508 4.4508 4.4580 4.4580 4.6064 4.6064 4.6119 4.6119 5.4947 5.4947 5.5083 5.5083 7.0449 7.0449 7.0458 7.0458 8.2011 8.2011 8.2132 8.2132 9.2701 9.2701 9.2850 9.2850 12.9515 12.9515 12.9618 12.9618 13.1226 13.1226 13.1299 13.1299 k = 0.0667 0.5000 0.2813 ( 3208 PWs) bands (ev): -8.4013 -8.4013 -8.3948 -8.3948 -2.2041 -2.2041 -2.2034 -2.2034 4.4201 4.4201 4.4266 4.4266 4.5700 4.5700 4.5731 4.5731 5.5921 5.5921 5.6071 5.6071 7.0423 7.0423 7.0434 7.0434 8.1621 8.1621 8.1763 8.1763 9.2345 9.2345 9.2521 9.2521 12.9784 12.9784 12.9901 12.9901 13.1559 13.1559 13.1655 13.1655 k = 0.0778 0.5000 0.2813 ( 3208 PWs) bands (ev): -8.3995 -8.3995 -8.3920 -8.3920 -2.1998 -2.1998 -2.1991 -2.1991 4.3639 4.3639 4.3685 4.3685 4.5643 4.5643 4.5647 4.5647 5.6900 5.6900 5.7065 5.7065 7.0389 7.0389 7.0403 7.0403 8.1174 8.1174 8.1335 8.1335 9.1949 9.1949 9.2149 9.2149 13.0083 13.0083 13.0210 13.0210 13.1936 13.1936 13.2058 13.2058 k = 0.0889 0.5000 0.2813 ( 3204 PWs) bands (ev): -8.3973 -8.3973 -8.3889 -8.3889 -2.1949 -2.1949 -2.1941 -2.1941 4.2959 4.2959 4.2994 4.2994 4.5719 4.5719 4.5749 4.5749 5.7881 5.7881 5.8062 5.8062 7.0346 7.0346 7.0363 7.0363 8.0676 8.0676 8.0852 8.0852 9.1520 9.1520 9.1743 9.1743 13.0404 13.0404 13.0539 13.0539 13.2349 13.2349 13.2500 13.2500 k = 0.1000 0.5000 0.2813 ( 3200 PWs) bands (ev): -8.3949 -8.3949 -8.3855 -8.3855 -2.1895 -2.1895 -2.1885 -2.1885 4.2248 4.2248 4.2280 4.2280 4.5873 4.5873 4.5921 4.5921 5.8861 5.8861 5.9059 5.9059 7.0292 7.0292 7.0312 7.0312 8.0132 8.0132 8.0322 8.0322 9.1068 9.1068 9.1310 9.1310 13.0740 13.0740 13.0878 13.0878 13.2789 13.2789 13.2970 13.2970 k = 0.1111 0.5000 0.2813 ( 3200 PWs) bands (ev): -8.3921 -8.3921 -8.3818 -8.3818 -2.1835 -2.1835 -2.1824 -2.1824 4.1539 4.1539 4.1571 4.1571 4.6072 4.6072 4.6134 4.6134 5.9839 5.9839 6.0054 6.0054 7.0225 7.0225 7.0247 7.0247 7.9552 7.9552 7.9752 7.9752 9.0598 9.0598 9.0859 9.0859 13.1082 13.1082 13.1222 13.1222 13.3248 13.3248 13.3459 13.3459 k = 0.1222 0.5000 0.2813 ( 3192 PWs) bands (ev): -8.3890 -8.3890 -8.3779 -8.3779 -2.1769 -2.1769 -2.1758 -2.1758 4.0846 4.0846 4.0877 4.0877 4.6303 4.6303 4.6378 4.6378 6.0810 6.0810 6.1045 6.1045 7.0140 7.0140 7.0167 7.0167 7.8943 7.8943 7.9152 7.9152 9.0117 9.0117 9.0394 9.0394 13.1424 13.1424 13.1563 13.1563 13.3717 13.3717 13.3957 13.3957 k = 0.1333 0.5000 0.2813 ( 3192 PWs) bands (ev): -8.3856 -8.3856 -8.3738 -8.3738 -2.1699 -2.1699 -2.1686 -2.1686 4.0173 4.0173 4.0206 4.0206 4.6559 4.6559 4.6645 4.6645 6.1771 6.1771 6.2027 6.2027 7.0035 7.0035 7.0068 7.0068 7.8317 7.8317 7.8531 7.8531 8.9631 8.9631 8.9923 8.9923 13.1761 13.1761 13.1895 13.1895 13.4189 13.4189 13.4454 13.4454 k = 0.1444 0.5000 0.2813 ( 3188 PWs) bands (ev): -8.3820 -8.3820 -8.3695 -8.3695 -2.1624 -2.1624 -2.1611 -2.1611 3.9525 3.9525 3.9559 3.9559 4.6836 4.6836 4.6933 4.6933 6.2717 6.2717 6.2997 6.2997 6.9904 6.9904 6.9945 6.9945 7.7684 7.7684 7.7901 7.7901 8.9146 8.9146 8.9449 8.9449 13.2086 13.2086 13.2214 13.2214 13.4659 13.4659 13.4944 13.4944 k = 0.1556 0.5000 0.2813 ( 3192 PWs) bands (ev): -8.3782 -8.3782 -8.3650 -8.3650 -2.1545 -2.1545 -2.1531 -2.1531 3.8905 3.8905 3.8940 3.8940 4.7130 4.7130 4.7238 4.7238 6.3643 6.3643 6.3951 6.3951 6.9744 6.9744 6.9797 6.9797 7.7059 7.7059 7.7276 7.7276 8.8664 8.8664 8.8979 8.8979 13.2396 13.2396 13.2514 13.2514 13.5121 13.5121 13.5421 13.5421 k = 0.1667 0.5000 0.2813 ( 3192 PWs) bands (ev): -8.3741 -8.3741 -8.3603 -8.3603 -2.1462 -2.1462 -2.1447 -2.1447 3.8313 3.8313 3.8348 3.8348 4.7438 4.7438 4.7556 4.7556 6.4537 6.4537 6.4879 6.4879 6.9551 6.9551 6.9623 6.9623 7.6456 7.6456 7.6671 7.6671 8.8190 8.8190 8.8514 8.8514 13.2687 13.2687 13.2793 13.2793 13.5573 13.5573 13.5883 13.5883 k = 0.1778 0.5000 0.2813 ( 3192 PWs) bands (ev): -8.3698 -8.3698 -8.3555 -8.3555 -2.1376 -2.1376 -2.1361 -2.1361 3.7752 3.7752 3.7787 3.7787 4.7757 4.7757 4.7885 4.7885 6.5380 6.5380 6.5767 6.5767 6.9332 6.9332 6.9434 6.9434 7.5888 7.5888 7.6101 7.6101 8.7726 8.7726 8.8058 8.8058 13.2959 13.2959 13.3050 13.3050 13.6014 13.6014 13.6328 13.6328 k = 0.1889 0.5000 0.2813 ( 3200 PWs) bands (ev): -8.3654 -8.3654 -8.3506 -8.3506 -2.1287 -2.1287 -2.1271 -2.1271 3.7221 3.7221 3.7257 3.7257 4.8083 4.8083 4.8222 4.8222 6.6129 6.6129 6.6576 6.6576 6.9114 6.9114 6.9263 6.9263 7.5370 7.5370 7.5581 7.5581 8.7274 8.7274 8.7613 8.7613 13.3210 13.3210 13.3285 13.3285 13.6440 13.6440 13.6755 13.6755 k = 0.2000 0.5000 0.2813 ( 3188 PWs) bands (ev): -8.3608 -8.3608 -8.3456 -8.3456 -2.1196 -2.1196 -2.1179 -2.1179 3.6723 3.6723 3.6758 3.6758 4.8412 4.8412 4.8562 4.8562 6.6684 6.6684 6.7182 6.7182 6.9014 6.9014 6.9205 6.9205 7.4912 7.4912 7.5121 7.5121 8.6836 8.6836 8.7182 8.7182 13.3442 13.3442 13.3498 13.3498 13.6854 13.6854 13.7165 13.7165 k = 0.2111 0.5000 0.2813 ( 3188 PWs) bands (ev): -8.3561 -8.3561 -8.3406 -8.3406 -2.1102 -2.1102 -2.1085 -2.1085 3.6258 3.6258 3.6291 3.6291 4.8740 4.8740 4.8901 4.8901 6.6891 6.6891 6.7337 6.7337 6.9277 6.9277 6.9412 6.9412 7.4521 7.4521 7.4732 7.4732 8.6413 8.6413 8.6766 8.6766 13.3654 13.3654 13.3691 13.3691 13.7254 13.7254 13.7560 13.7560 k = 0.2222 0.5000 0.2813 ( 3188 PWs) bands (ev): -8.3513 -8.3513 -8.3355 -8.3355 -2.1008 -2.1008 -2.0990 -2.0990 3.5827 3.5827 3.5858 3.5858 4.9062 4.9062 4.9233 4.9233 6.6730 6.6730 6.7065 6.7065 6.9882 6.9882 6.9908 6.9908 7.4197 7.4197 7.4415 7.4415 8.6006 8.6006 8.6365 8.6365 13.3850 13.3851 13.3867 13.3867 13.7642 13.7642 13.7941 13.7941 k = 0.2333 0.5000 0.2813 ( 3188 PWs) bands (ev): -8.3464 -8.3464 -8.3304 -8.3304 -2.0912 -2.0912 -2.0894 -2.0894 3.5429 3.5429 3.5458 3.5458 4.9371 4.9371 4.9554 4.9554 6.6348 6.6348 6.6604 6.6604 7.0557 7.0557 7.0597 7.0597 7.3938 7.3938 7.4173 7.4173 8.5616 8.5616 8.5980 8.5980 13.4028 13.4028 13.4032 13.4032 13.8017 13.8017 13.8309 13.8309 k = 0.2444 0.5000 0.2813 ( 3184 PWs) bands (ev): -8.3414 -8.3414 -8.3254 -8.3254 -2.0816 -2.0816 -2.0797 -2.0797 3.5065 3.5065 3.5092 3.5092 4.9661 4.9661 4.9856 4.9856 6.5858 6.5858 6.6061 6.6061 7.1257 7.1257 7.1317 7.1317 7.3740 7.3740 7.4007 7.4007 8.5242 8.5242 8.5612 8.5612 13.4177 13.4177 13.4201 13.4201 13.8382 13.8382 13.8665 13.8665 k = 0.2556 0.5000 0.2813 ( 3188 PWs) bands (ev): -8.3364 -8.3364 -8.3204 -8.3204 -2.0719 -2.0719 -2.0701 -2.0701 3.4736 3.4736 3.4760 3.4760 4.9924 4.9924 5.0132 5.0132 6.5320 6.5320 6.5485 6.5485 7.1958 7.1958 7.1992 7.1992 7.3599 7.3599 7.3929 7.3929 8.4885 8.4885 8.5261 8.5261 13.4317 13.4317 13.4360 13.4360 13.8737 13.8737 13.9012 13.9012 k = 0.2667 0.5000 0.2813 ( 3192 PWs) bands (ev): -8.3314 -8.3314 -8.3155 -8.3155 -2.0624 -2.0624 -2.0605 -2.0605 3.4442 3.4442 3.4463 3.4463 5.0152 5.0152 5.0373 5.0373 6.4769 6.4769 6.4902 6.4902 7.2561 7.2561 7.2622 7.2622 7.3525 7.3525 7.3980 7.3980 8.4545 8.4545 8.4926 8.4926 13.4449 13.4449 13.4510 13.4510 13.9084 13.9084 13.9350 13.9350 k = 0.2778 0.5000 0.2813 ( 3188 PWs) bands (ev): -8.3265 -8.3265 -8.3107 -8.3107 -2.0529 -2.0529 -2.0510 -2.0510 3.4182 3.4182 3.4199 3.4199 5.0335 5.0335 5.0569 5.0569 6.4232 6.4232 6.4336 6.4336 7.2939 7.2939 7.3121 7.3121 7.3633 7.3633 7.4232 7.4232 8.4220 8.4220 8.4607 8.4607 13.4578 13.4578 13.4654 13.4654 13.9423 13.9423 13.9680 13.9680 k = 0.2889 0.5000 0.2813 ( 3188 PWs) bands (ev): -8.3215 -8.3215 -8.3060 -8.3060 -2.0436 -2.0436 -2.0417 -2.0417 3.3957 3.3957 3.3970 3.3970 5.0464 5.0464 5.0711 5.0711 6.3727 6.3727 6.3804 6.3804 7.3125 7.3125 7.3249 7.3249 7.4117 7.4117 7.4678 7.4678 8.3911 8.3911 8.4303 8.4303 13.4703 13.4703 13.4793 13.4793 13.9758 13.9758 14.0005 14.0005 k = 0.3000 0.5000 0.2813 ( 3192 PWs) bands (ev): -8.3167 -8.3167 -8.3014 -8.3014 -2.0345 -2.0345 -2.0326 -2.0326 3.3765 3.3765 3.3774 3.3774 5.0530 5.0530 5.0789 5.0789 6.3270 6.3270 6.3323 6.3323 7.3223 7.3223 7.3276 7.3276 7.4699 7.4699 7.5208 7.5208 8.3616 8.3616 8.4014 8.4014 13.4827 13.4827 13.4929 13.4929 14.0089 14.0089 14.0326 14.0326 k = 0.3111 0.5000 0.2813 ( 3188 PWs) bands (ev): -8.3119 -8.3119 -8.2970 -8.2970 -2.0256 -2.0256 -2.0237 -2.0237 3.3607 3.3607 3.3611 3.3611 5.0527 5.0527 5.0796 5.0796 6.2874 6.2874 6.2904 6.2904 7.3301 7.3301 7.3311 7.3311 7.5267 7.5267 7.5747 7.5747 8.3335 8.3335 8.3738 8.3738 13.4950 13.4950 13.5062 13.5062 14.0418 14.0418 14.0645 14.0645 k = 0.3222 0.5000 0.2813 ( 3192 PWs) bands (ev): -8.3072 -8.3072 -8.2928 -8.2928 -2.0170 -2.0170 -2.0151 -2.0151 3.3481 3.3481 3.3481 3.3481 5.0450 5.0450 5.0727 5.0727 6.2547 6.2547 6.2556 6.2556 7.3366 7.3366 7.3386 7.3386 7.5803 7.5803 7.6267 7.6267 8.3066 8.3066 8.3474 8.3474 13.5074 13.5074 13.5193 13.5193 14.0748 14.0748 14.0964 14.0964 k = 0.3333 0.5000 0.2813 ( 3200 PWs) bands (ev): -8.3027 -8.3027 -8.2888 -8.2888 -2.0087 -2.0087 -2.0069 -2.0069 3.3382 3.3382 3.3387 3.3387 5.0299 5.0299 5.0579 5.0579 6.2283 6.2283 6.2292 6.2292 7.3447 7.3447 7.3488 7.3488 7.6300 7.6300 7.6755 7.6755 8.2809 8.2809 8.3221 8.3221 13.5198 13.5198 13.5322 13.5322 14.1081 14.1081 14.1284 14.1284 k = 0.3444 0.5000 0.2813 ( 3208 PWs) bands (ev): -8.2983 -8.2983 -8.2850 -8.2850 -2.0008 -2.0008 -1.9990 -1.9990 3.3313 3.3313 3.3322 3.3322 5.0077 5.0077 5.0357 5.0357 6.2084 6.2084 6.2106 6.2106 7.3554 7.3554 7.3611 7.3611 7.6757 7.6757 7.7204 7.7204 8.2563 8.2563 8.2978 8.2978 13.5322 13.5322 13.5449 13.5449 14.1419 14.1419 14.1609 14.1609 k = 0.3556 0.5000 0.2813 ( 3204 PWs) bands (ev): -8.2941 -8.2941 -8.2815 -8.2815 -1.9932 -1.9932 -1.9915 -1.9915 3.3272 3.3272 3.3286 3.3286 4.9793 4.9793 5.0069 5.0069 6.1953 6.1953 6.1985 6.1985 7.3686 7.3686 7.3756 7.3756 7.7170 7.7170 7.7609 7.7609 8.2329 8.2329 8.2745 8.2745 13.5447 13.5447 13.5573 13.5573 14.1763 14.1763 14.1939 14.1939 k = 0.3667 0.5000 0.2813 ( 3204 PWs) bands (ev): -8.2901 -8.2901 -8.2782 -8.2782 -1.9861 -1.9861 -1.9845 -1.9845 3.3258 3.3258 3.3276 3.3276 4.9458 4.9458 4.9727 4.9727 6.1880 6.1880 6.1918 6.1918 7.3845 7.3845 7.3926 7.3926 7.7538 7.7538 7.7967 7.7967 8.2106 8.2106 8.2521 8.2521 13.5570 13.5570 13.5693 13.5693 14.2115 14.2115 14.2276 14.2276 k = 0.3778 0.5000 0.2813 ( 3204 PWs) bands (ev): -8.2863 -8.2863 -8.2751 -8.2751 -1.9795 -1.9795 -1.9780 -1.9780 3.3269 3.3269 3.3290 3.3290 4.9085 4.9085 4.9343 4.9343 6.1854 6.1854 6.1896 6.1896 7.4029 7.4029 7.4119 7.4119 7.7858 7.7858 7.8275 7.8275 8.1896 8.1896 8.2308 8.2308 13.5691 13.5691 13.5810 13.5810 14.2477 14.2477 14.2622 14.2622 k = 0.3889 0.5000 0.2813 ( 3204 PWs) bands (ev): -8.2827 -8.2827 -8.2724 -8.2724 -1.9733 -1.9733 -1.9719 -1.9719 3.3300 3.3300 3.3324 3.3324 4.8688 4.8688 4.8932 4.8932 6.1864 6.1864 6.1908 6.1908 7.4238 7.4238 7.4334 7.4334 7.8129 7.8129 7.8527 7.8527 8.1702 8.1702 8.2105 8.2105 13.5809 13.5809 13.5921 13.5921 14.2849 14.2849 14.2978 14.2978 k = 0.4000 0.5000 0.2813 ( 3200 PWs) bands (ev): -8.2794 -8.2794 -8.2699 -8.2699 -1.9676 -1.9676 -1.9663 -1.9663 3.3350 3.3350 3.3377 3.3377 4.8281 4.8281 4.8508 4.8508 6.1900 6.1900 6.1943 6.1943 7.4469 7.4469 7.4571 7.4571 7.8347 7.8347 7.8719 7.8719 8.1530 8.1530 8.1916 8.1916 13.5921 13.5921 13.6026 13.6026 14.3232 14.3232 14.3344 14.3344 k = 0.4111 0.5000 0.2813 ( 3200 PWs) bands (ev): -8.2762 -8.2762 -8.2677 -8.2677 -1.9625 -1.9625 -1.9613 -1.9613 3.3414 3.3414 3.3442 3.3442 4.7877 4.7877 4.8086 4.8086 6.1951 6.1951 6.1992 6.1992 7.4721 7.4721 7.4827 7.4827 7.8509 7.8509 7.8846 7.8846 8.1384 8.1384 8.1744 8.1744 13.6027 13.6027 13.6122 13.6122 14.3624 14.3624 14.3719 14.3719 k = 0.4222 0.5000 0.2813 ( 3200 PWs) bands (ev): -8.2734 -8.2734 -8.2659 -8.2659 -1.9579 -1.9579 -1.9569 -1.9569 3.3489 3.3489 3.3518 3.3518 4.7489 4.7489 4.7676 4.7676 6.2010 6.2010 6.2048 6.2048 7.4990 7.4990 7.5098 7.5098 7.8611 7.8611 7.8902 7.8902 8.1272 8.1272 8.1594 8.1594 13.6125 13.6125 13.6210 13.6210 14.4023 14.4023 14.4101 14.4101 k = 0.4333 0.5000 0.2813 ( 3200 PWs) bands (ev): -8.2708 -8.2708 -8.2643 -8.2643 -1.9539 -1.9539 -1.9530 -1.9530 3.3570 3.3570 3.3598 3.3598 4.7127 4.7127 4.7292 4.7292 6.2072 6.2072 6.2105 6.2105 7.5271 7.5271 7.5379 7.5379 7.8653 7.8653 7.8887 7.8887 8.1196 8.1196 8.1469 8.1469 13.6214 13.6214 13.6287 13.6287 14.4424 14.4424 14.4485 14.4485 k = 0.4444 0.5000 0.2813 ( 3200 PWs) bands (ev): -8.2686 -8.2686 -8.2631 -8.2631 -1.9505 -1.9505 -1.9497 -1.9497 3.3651 3.3651 3.3677 3.3677 4.6803 4.6803 4.6944 4.6944 6.2130 6.2130 6.2159 6.2159 7.5560 7.5560 7.5665 7.5665 7.8635 7.8635 7.8808 7.8808 8.1154 8.1154 8.1372 8.1372 13.6292 13.6292 13.6354 13.6354 14.4819 14.4819 14.4864 14.4864 k = 0.4556 0.5000 0.2813 ( 3200 PWs) bands (ev): -8.2666 -8.2666 -8.2622 -8.2622 -1.9477 -1.9477 -1.9470 -1.9470 3.3727 3.3727 3.3750 3.3750 4.6526 4.6526 4.6641 4.6641 6.2183 6.2183 6.2206 6.2206 7.5848 7.5848 7.5946 7.5946 7.8564 7.8564 7.8679 7.8679 8.1137 8.1137 8.1301 8.1301 13.6359 13.6359 13.6408 13.6408 14.5197 14.5197 14.5227 14.5227 k = 0.4667 0.5000 0.2813 ( 3200 PWs) bands (ev): -8.2649 -8.2649 -8.2616 -8.2616 -1.9454 -1.9454 -1.9450 -1.9450 3.3795 3.3795 3.3813 3.3813 4.6304 4.6304 4.6392 4.6392 6.2226 6.2226 6.2244 6.2244 7.6123 7.6123 7.6211 7.6211 7.8455 7.8455 7.8520 7.8520 8.1138 8.1138 8.1252 8.1252 13.6413 13.6413 13.6450 13.6450 14.5540 14.5540 14.5557 14.5557 k = 0.4778 0.5000 0.2813 ( 3204 PWs) bands (ev): -8.2635 -8.2635 -8.2613 -8.2613 -1.9438 -1.9438 -1.9435 -1.9435 3.3848 3.3848 3.3861 3.3861 4.6145 4.6145 4.6204 4.6204 6.2259 6.2259 6.2271 6.2271 7.6369 7.6369 7.6438 7.6438 7.8329 7.8329 7.8357 7.8357 8.1148 8.1148 8.1219 8.1219 13.6453 13.6453 13.6478 13.6478 14.5822 14.5822 14.5830 14.5830 k = 0.4889 0.5000 0.2813 ( 3200 PWs) bands (ev): -8.2625 -8.2625 -8.2614 -8.2614 -1.9428 -1.9428 -1.9426 -1.9426 3.3882 3.3882 3.3889 3.3889 4.6053 4.6053 4.6083 4.6083 6.2281 6.2281 6.2287 6.2287 7.6555 7.6555 7.6595 7.6595 7.8222 7.8222 7.8229 7.8229 8.1162 8.1162 8.1196 8.1196 13.6480 13.6480 13.6493 13.6493 14.6012 14.6012 14.6014 14.6014 k = 0.5000 0.5000 0.2813 ( 3208 PWs) bands (ev): -8.2618 -8.2618 -8.2618 -8.2618 -1.9424 -1.9424 -1.9424 -1.9424 3.3897 3.3897 3.3897 3.3897 4.6032 4.6032 4.6032 4.6032 6.2290 6.2290 6.2290 6.2290 7.6640 7.6640 7.6640 7.6640 7.8178 7.8178 7.8178 7.8178 8.1178 8.1178 8.1178 8.1178 13.6494 13.6494 13.6494 13.6494 14.6080 14.6080 14.6080 14.6080 k = 0.5000 0.5000 0.2813 ( 3208 PWs) bands (ev): -8.2618 -8.2618 -8.2618 -8.2618 -1.9424 -1.9424 -1.9424 -1.9424 3.3897 3.3897 3.3897 3.3897 4.6032 4.6032 4.6032 4.6032 6.2290 6.2290 6.2290 6.2290 7.6640 7.6640 7.6640 7.6640 7.8178 7.8178 7.8178 7.8178 8.1178 8.1178 8.1178 8.1178 13.6494 13.6494 13.6494 13.6494 14.6080 14.6080 14.6080 14.6080 k = 0.4921 0.4921 0.2813 ( 3204 PWs) bands (ev): -8.2627 -8.2627 -8.2612 -8.2612 -1.9435 -1.9435 -1.9419 -1.9419 3.3855 3.3855 3.3917 3.3917 4.6032 4.6032 4.6104 4.6104 6.2280 6.2280 6.2287 6.2287 7.6527 7.6527 7.6622 7.6622 7.8186 7.8186 7.8266 7.8266 8.1155 8.1155 8.1203 8.1203 13.6479 13.6479 13.6494 13.6494 14.5950 14.5950 14.6076 14.6076 k = 0.4841 0.4841 0.2813 ( 3212 PWs) bands (ev): -8.2647 -8.2647 -8.2602 -8.2602 -1.9469 -1.9469 -1.9405 -1.9405 3.3733 3.3733 3.3976 3.3976 4.6044 4.6044 4.6307 4.6307 6.2255 6.2255 6.2275 6.2275 7.6252 7.6252 7.6555 7.6555 7.8210 7.8210 7.8477 7.8477 8.1107 8.1107 8.1257 8.1257 13.6444 13.6444 13.6486 13.6486 14.5605 14.5605 14.6065 14.6065 k = 0.4762 0.4762 0.2813 ( 3212 PWs) bands (ev): -8.2679 -8.2679 -8.2587 -8.2587 -1.9525 -1.9525 -1.9380 -1.9380 3.3542 3.3542 3.4075 3.4075 4.6064 4.6064 4.6632 4.6632 6.2214 6.2214 6.2256 6.2256 7.5881 7.5881 7.6446 7.6446 7.8249 7.8249 7.8742 7.8742 8.1030 8.1030 8.1343 8.1343 13.6387 13.6387 13.6473 13.6473 14.5130 14.5130 14.6048 14.6048 k = 0.4683 0.4683 0.2813 ( 3200 PWs) bands (ev): -8.2724 -8.2724 -8.2565 -8.2565 -1.9604 -1.9604 -1.9346 -1.9346 3.3296 3.3296 3.4213 3.4213 4.6091 4.6091 4.7060 4.7060 6.2158 6.2158 6.2232 6.2232 7.5455 7.5455 7.6297 7.6297 7.8303 7.8303 7.9023 7.9023 8.0924 8.0924 8.1461 8.1461 13.6307 13.6307 13.6455 13.6455 14.4588 14.4588 14.6024 14.6024 k = 0.4603 0.4603 0.2813 ( 3204 PWs) bands (ev): -8.2781 -8.2781 -8.2537 -8.2537 -1.9705 -1.9705 -1.9303 -1.9303 3.3012 3.3012 3.4391 3.4391 4.6126 4.6126 4.7572 4.7572 6.2088 6.2088 6.2208 6.2208 7.4988 7.4988 7.6112 7.6112 7.8371 7.8371 7.9304 7.9304 8.0791 8.0791 8.1608 8.1608 13.6205 13.6205 13.6433 13.6433 14.4014 14.4014 14.5996 14.5996 k = 0.4524 0.4524 0.2813 ( 3200 PWs) bands (ev): -8.2851 -8.2851 -8.2503 -8.2503 -1.9828 -1.9828 -1.9250 -1.9250 3.2704 3.2704 3.4607 3.4607 4.6168 4.6168 4.8146 4.8146 6.2006 6.2006 6.2189 6.2189 7.4488 7.4488 7.5893 7.5893 7.8452 7.8452 7.9577 7.9577 8.0634 8.0634 8.1781 8.1781 13.6082 13.6082 13.6407 13.6407 14.3429 14.3429 14.5963 14.5963 k = 0.4444 0.4444 0.2813 ( 3204 PWs) bands (ev): -8.2933 -8.2933 -8.2463 -8.2463 -1.9974 -1.9974 -1.9189 -1.9189 3.2387 3.2387 3.4862 3.4862 4.6216 4.6216 4.8760 4.8760 6.1912 6.1912 6.2181 6.2181 7.3961 7.3961 7.5645 7.5645 7.8544 7.8544 7.9838 7.9838 8.0460 8.0460 8.1978 8.1978 13.5937 13.5937 13.6379 13.6379 14.2844 14.2844 14.5928 14.5928 k = 0.4365 0.4365 0.2813 ( 3200 PWs) bands (ev): -8.3026 -8.3026 -8.2417 -8.2417 -2.0143 -2.0143 -1.9118 -1.9118 3.2072 3.2072 3.5156 3.5156 4.6270 4.6270 4.9392 4.9392 6.1810 6.1810 6.2192 6.2192 7.3407 7.3407 7.5369 7.5369 7.8646 7.8646 8.0064 8.0064 8.0293 8.0293 8.2198 8.2198 13.5772 13.5772 13.6348 13.6348 14.2265 14.2265 14.5890 14.5890 k = 0.4286 0.4286 0.2813 ( 3208 PWs) bands (ev): -8.3132 -8.3132 -8.2365 -8.2365 -2.0333 -2.0333 -1.9039 -1.9039 3.1769 3.1769 3.5487 3.5487 4.6330 4.6330 5.0021 5.0021 6.1700 6.1700 6.2231 6.2231 7.2829 7.2829 7.5070 7.5070 7.8758 7.8758 8.0014 8.0014 8.0379 8.0379 8.2439 8.2439 13.5587 13.5587 13.6316 13.6316 14.1696 14.1696 14.5850 14.5850 k = 0.4206 0.4206 0.2813 ( 3210 PWs) bands (ev): -8.3248 -8.3248 -8.2308 -8.2308 -2.0546 -2.0546 -1.8951 -1.8951 3.1485 3.1485 3.5855 3.5855 4.6394 4.6394 5.0625 5.0625 6.1586 6.1586 6.2311 6.2311 7.2227 7.2227 7.4749 7.4749 7.8877 7.8877 7.9810 7.9810 8.0604 8.0604 8.2700 8.2700 13.5382 13.5382 13.6281 13.6281 14.1139 14.1139 14.5806 14.5806 k = 0.4127 0.4127 0.2813 ( 3202 PWs) bands (ev): -8.3376 -8.3376 -8.2245 -8.2245 -2.0781 -2.0781 -1.8856 -1.8856 3.1227 3.1227 3.6261 3.6261 4.6463 4.6463 5.1182 5.1182 6.1468 6.1468 6.2442 6.2442 7.1603 7.1603 7.4410 7.4410 7.9002 7.9002 7.9594 7.9594 8.0831 8.0831 8.2981 8.2981 13.5159 13.5159 13.6244 13.6244 14.0597 14.0597 14.5759 14.5759 k = 0.4048 0.4048 0.2813 ( 3206 PWs) bands (ev): -8.3514 -8.3514 -8.2176 -8.2176 -2.1037 -2.1037 -1.8753 -1.8753 3.0998 3.0998 3.6703 3.6703 4.6534 4.6534 5.1671 5.1671 6.1350 6.1350 6.2634 6.2634 7.0958 7.0958 7.4055 7.4055 7.9131 7.9131 7.9382 7.9382 8.1052 8.1052 8.3282 8.3282 13.4918 13.4918 13.6203 13.6203 14.0069 14.0069 14.5707 14.5707 k = 0.3968 0.3968 0.2813 ( 3202 PWs) bands (ev): -8.3663 -8.3663 -8.2102 -8.2102 -2.1314 -2.1314 -1.8642 -1.8642 3.0803 3.0803 3.7181 3.7181 4.6608 4.6608 5.2077 5.2077 6.1233 6.1233 6.2895 6.2895 7.0293 7.0293 7.3686 7.3686 7.9182 7.9182 7.9268 7.9268 8.1267 8.1267 8.3602 8.3602 13.4661 13.4661 13.6158 13.6158 13.9556 13.9556 14.5646 14.5646 k = 0.3889 0.3889 0.2813 ( 3206 PWs) bands (ev): -8.3821 -8.3821 -8.2022 -8.2022 -2.1612 -2.1612 -1.8525 -1.8525 3.0643 3.0643 3.7694 3.7694 4.6682 4.6682 5.2388 5.2388 6.1120 6.1120 6.3225 6.3225 6.9608 6.9608 7.3306 7.3306 7.9011 7.9011 7.9402 7.9402 8.1476 8.1476 8.3941 8.3941 13.4388 13.4388 13.6105 13.6105 13.9058 13.9058 14.5572 14.5572 k = 0.3810 0.3810 0.2813 ( 3198 PWs) bands (ev): -8.3988 -8.3988 -8.1937 -8.1937 -2.1929 -2.1929 -1.8401 -1.8401 3.0521 3.0521 3.8241 3.8241 4.6758 4.6758 5.2597 5.2597 6.1013 6.1013 6.3619 6.3619 6.8905 6.8905 7.2917 7.2917 7.8876 7.8876 7.9539 7.9539 8.1681 8.1681 8.4300 8.4300 13.4101 13.4101 13.6043 13.6043 13.8575 13.8575 14.5476 14.5476 k = 0.3730 0.3730 0.2813 ( 3202 PWs) bands (ev): -8.4164 -8.4164 -8.1848 -8.1848 -2.2265 -2.2265 -1.8272 -1.8272 3.0436 3.0436 3.8822 3.8822 4.6832 4.6832 5.2707 5.2707 6.0913 6.0913 6.4061 6.4061 6.8185 6.8185 7.2522 7.2522 7.8790 7.8790 7.9677 7.9677 8.1882 8.1882 8.4677 8.4677 13.3801 13.3801 13.5967 13.5967 13.8108 13.8108 14.5344 14.5345 k = 0.3651 0.3651 0.2813 ( 3202 PWs) bands (ev): -8.4349 -8.4349 -8.1753 -8.1753 -2.2620 -2.2620 -1.8137 -1.8137 3.0389 3.0389 3.9436 3.9436 4.6904 4.6904 5.2725 5.2725 6.0823 6.0823 6.4532 6.4532 6.7450 6.7450 7.2122 7.2122 7.8769 7.8769 7.9814 7.9814 8.2080 8.2080 8.5074 8.5074 13.3489 13.3489 13.5872 13.5872 13.7658 13.7658 14.5167 14.5167 k = 0.3571 0.3571 0.2813 ( 3202 PWs) bands (ev): -8.4541 -8.4541 -8.1654 -8.1654 -2.2991 -2.2991 -1.7997 -1.7997 3.0380 3.0380 4.0082 4.0082 4.6974 4.6974 5.2661 5.2661 6.0746 6.0746 6.5007 6.5007 6.6700 6.6700 7.1721 7.1721 7.8828 7.8828 7.9950 7.9950 8.2277 8.2277 8.5489 8.5489 13.3165 13.3165 13.5751 13.5751 13.7229 13.7229 14.4942 14.4942 k = 0.3492 0.3492 0.2813 ( 3198 PWs) bands (ev): -8.4740 -8.4740 -8.1551 -8.1551 -2.3379 -2.3379 -1.7853 -1.7853 3.0407 3.0407 4.0760 4.0760 4.7039 4.7039 5.2527 5.2527 6.0681 6.0681 6.5461 6.5461 6.5938 6.5938 7.1320 7.1320 7.8982 7.8982 8.0084 8.0084 8.2474 8.2474 8.5923 8.5923 13.2832 13.2832 13.5594 13.5594 13.6828 13.6828 14.4679 14.4679 k = 0.3413 0.3413 0.2813 ( 3202 PWs) bands (ev): -8.4947 -8.4947 -8.1443 -8.1443 -2.3781 -2.3781 -1.7704 -1.7704 3.0469 3.0469 4.1467 4.1467 4.7100 4.7100 5.2332 5.2332 6.0632 6.0632 6.5161 6.5161 6.5876 6.5876 7.0921 7.0921 7.9242 7.9242 8.0217 8.0217 8.2671 8.2671 8.6374 8.6374 13.2490 13.2490 13.5386 13.5386 13.6463 13.6463 14.4386 14.4386 k = 0.3333 0.3333 0.2813 ( 3196 PWs) bands (ev): -8.5159 -8.5159 -8.1332 -8.1332 -2.4196 -2.4196 -1.7553 -1.7553 3.0565 3.0565 4.2205 4.2205 4.7155 4.7155 5.2089 5.2089 6.0599 6.0599 6.4376 6.4376 6.6230 6.6230 7.0527 7.0527 7.9614 7.9614 8.0350 8.0350 8.2870 8.2870 8.6843 8.6843 13.2140 13.2140 13.5115 13.5115 13.6146 13.6146 14.4066 14.4067 k = 0.3254 0.3254 0.2813 ( 3194 PWs) bands (ev): -8.5377 -8.5377 -8.1216 -8.1216 -2.4624 -2.4624 -1.7398 -1.7398 3.0691 3.0691 4.2970 4.2970 4.7203 4.7203 5.1805 5.1805 6.0583 6.0583 6.3583 6.3583 6.6518 6.6518 7.0139 7.0139 8.0088 8.0088 8.0493 8.0493 8.3072 8.3072 8.7327 8.7327 13.1783 13.1783 13.4778 13.4778 13.5875 13.5875 14.3721 14.3721 k = 0.3175 0.3175 0.2813 ( 3196 PWs) bands (ev): -8.5600 -8.5600 -8.1097 -8.1097 -2.5063 -2.5063 -1.7241 -1.7241 3.0846 3.0846 4.3763 4.3763 4.7244 4.7244 5.1489 5.1489 6.0586 6.0586 6.2782 6.2782 6.6737 6.6737 6.9759 6.9759 8.0511 8.0511 8.0794 8.0794 8.3279 8.3279 8.7827 8.7827 13.1421 13.1421 13.4385 13.4385 13.5638 13.5638 14.3349 14.3349 k = 0.3095 0.3095 0.2813 ( 3200 PWs) bands (ev): -8.5827 -8.5827 -8.0975 -8.0975 -2.5511 -2.5511 -1.7081 -1.7081 3.1026 3.1026 4.4582 4.4582 4.7278 4.7278 5.1146 5.1146 6.0606 6.0606 6.1976 6.1976 6.6896 6.6896 6.9390 6.9390 8.0675 8.0675 8.1452 8.1452 8.3490 8.3490 8.8340 8.8340 13.1054 13.1054 13.3951 13.3951 13.5422 13.5422 14.2948 14.2948 k = 0.3016 0.3016 0.2813 ( 3202 PWs) bands (ev): -8.6058 -8.6058 -8.0850 -8.0850 -2.5966 -2.5966 -1.6921 -1.6921 3.1227 3.1227 4.5425 4.5425 4.7304 4.7304 5.0782 5.0782 6.0641 6.0641 6.1172 6.1172 6.7002 6.7002 6.9033 6.9033 8.0797 8.0797 8.2232 8.2232 8.3708 8.3708 8.8866 8.8866 13.0684 13.0684 13.3483 13.3483 13.5217 13.5217 14.2516 14.2516 k = 0.2937 0.2937 0.2813 ( 3206 PWs) bands (ev): -8.6292 -8.6292 -8.0722 -8.0722 -2.6429 -2.6429 -1.6760 -1.6760 3.1448 3.1448 4.6291 4.6291 4.7323 4.7323 5.0402 5.0402 6.0333 6.0333 6.0727 6.0727 6.7070 6.7070 6.8691 6.8691 8.0911 8.0911 8.3084 8.3084 8.3934 8.3934 8.9403 8.9403 13.0310 13.0310 13.2985 13.2985 13.5022 13.5022 14.2053 14.2053 k = 0.2857 0.2857 0.2813 ( 3206 PWs) bands (ev): -8.6529 -8.6529 -8.0591 -8.0591 -2.6896 -2.6896 -1.6598 -1.6598 3.1683 3.1683 4.7153 4.7153 4.7361 4.7361 5.0010 5.0010 5.9528 5.9528 6.0796 6.0796 6.7112 6.7112 6.8365 6.8365 8.1021 8.1021 8.3982 8.3982 8.4175 8.4175 8.9949 8.9949 12.9934 12.9934 13.2458 13.2458 13.4838 13.4838 14.1556 14.1556 k = 0.2778 0.2778 0.2813 ( 3210 PWs) bands (ev): -8.6768 -8.6768 -8.0459 -8.0459 -2.7367 -2.7367 -1.6436 -1.6436 3.1928 3.1928 4.7318 4.7318 4.8109 4.8109 4.9610 4.9610 5.8716 5.8716 6.0893 6.0893 6.7137 6.7137 6.8062 6.8062 8.1127 8.1127 8.4404 8.4404 8.4936 8.4936 9.0501 9.0501 12.9557 12.9557 13.1901 13.1901 13.4669 13.4669 14.1024 14.1024 k = 0.2698 0.2698 0.2813 ( 3210 PWs) bands (ev): -8.7009 -8.7009 -8.0324 -8.0324 -2.7840 -2.7840 -1.6275 -1.6275 3.2181 3.2181 4.7314 4.7314 4.9031 4.9031 4.9210 4.9210 5.7905 5.7905 6.1008 6.1008 6.7151 6.7151 6.7789 6.7789 8.1230 8.1230 8.4658 8.4658 8.5894 8.5894 9.1058 9.1058 12.9179 12.9179 13.1313 13.1313 13.4519 13.4519 14.0458 14.0458 k = 0.2619 0.2619 0.2813 ( 3206 PWs) bands (ev): -8.7250 -8.7250 -8.0188 -8.0188 -2.8314 -2.8314 -1.6115 -1.6115 3.2436 3.2436 4.7300 4.7300 4.8792 4.8792 4.9990 4.9990 5.7098 5.7098 6.1140 6.1140 6.7135 6.7135 6.7578 6.7578 8.1332 8.1332 8.4921 8.4921 8.6859 8.6859 9.1617 9.1617 12.8801 12.8801 13.0696 13.0696 13.4395 13.4395 13.9858 13.9858 k = 0.2540 0.2540 0.2813 ( 3206 PWs) bands (ev): -8.7491 -8.7491 -8.0051 -8.0051 -2.8787 -2.8787 -1.5957 -1.5957 3.2689 3.2689 4.7278 4.7278 4.8383 4.8383 5.0957 5.0957 5.6296 5.6296 6.1287 6.1287 6.7034 6.7034 6.7495 6.7495 8.1433 8.1433 8.5195 8.5195 8.7818 8.7818 9.2174 9.2174 12.8421 12.8421 13.0052 13.0052 13.4300 13.4300 13.9224 13.9224 k = 0.2460 0.2460 0.2813 ( 3204 PWs) bands (ev): -8.7732 -8.7732 -7.9913 -7.9913 -2.9258 -2.9258 -1.5800 -1.5800 3.2938 3.2938 4.7249 4.7249 4.7976 4.7976 5.1941 5.1941 5.5501 5.5501 6.1448 6.1448 6.6855 6.6855 6.7540 6.7540 8.1532 8.1532 8.5480 8.5480 8.8759 8.8759 9.2726 9.2726 12.8039 12.8039 12.9384 12.9384 13.4239 13.4239 13.8559 13.8559 k = 0.2381 0.2381 0.2813 ( 3210 PWs) bands (ev): -8.7973 -8.7973 -7.9774 -7.9774 -2.9727 -2.9727 -1.5646 -1.5646 3.3177 3.3177 4.7212 4.7212 4.7575 4.7575 5.2937 5.2937 5.4716 5.4716 6.1622 6.1622 6.6661 6.6661 6.7659 6.7659 8.1632 8.1632 8.5778 8.5778 8.9671 8.9671 9.3267 9.3267 12.7650 12.7650 12.8703 12.8703 13.4214 13.4214 13.7865 13.7865 k = 0.2302 0.2302 0.2813 ( 3210 PWs) bands (ev): -8.8211 -8.8211 -7.9635 -7.9635 -3.0190 -3.0190 -1.5494 -1.5494 3.3403 3.3403 4.7121 4.7121 4.7229 4.7229 5.3894 5.3894 5.3990 5.3990 6.1806 6.1806 6.6479 6.6479 6.7834 6.7834 8.1733 8.1733 8.6088 8.6088 9.0547 9.0547 9.3795 9.3795 12.7241 12.7241 12.8027 12.8027 13.4222 13.4222 13.7148 13.7148 k = 0.2222 0.2222 0.2813 ( 3200 PWs) bands (ev): -8.8448 -8.8448 -7.9496 -7.9496 -3.0649 -3.0649 -1.5346 -1.5346 3.3613 3.3613 4.6768 4.6768 4.7148 4.7148 5.3171 5.3171 5.4965 5.4965 6.1999 6.1999 6.6317 6.6317 6.8061 6.8061 8.1836 8.1836 8.6411 8.6411 9.1379 9.1379 9.4303 9.4303 12.6774 12.6774 12.7402 12.7402 13.4255 13.4255 13.6420 13.6420 k = 0.2143 0.2143 0.2813 ( 3200 PWs) bands (ev): -8.8682 -8.8682 -7.9357 -7.9357 -3.1100 -3.1100 -1.5201 -1.5201 3.3805 3.3805 4.6387 4.6387 4.7100 4.7100 5.2420 5.2420 5.5987 5.5987 6.2199 6.2199 6.6180 6.6180 6.8341 6.8341 8.1940 8.1940 8.6747 8.6747 9.2161 9.2161 9.4786 9.4786 12.6197 12.6197 12.6887 12.6887 13.4277 13.4277 13.5715 13.5715 k = 0.2063 0.2063 0.2813 ( 3204 PWs) bands (ev): -8.8912 -8.8912 -7.9219 -7.9219 -3.1544 -3.1544 -1.5060 -1.5060 3.3977 3.3977 4.6015 4.6015 4.7051 4.7051 5.1683 5.1683 5.7011 5.7011 6.2404 6.2404 6.6070 6.6070 6.8676 6.8676 8.2048 8.2048 8.7097 8.7097 9.2887 9.2887 9.5236 9.5236 12.5532 12.5532 12.6471 12.6471 13.4144 13.4144 13.5173 13.5173 k = 0.1984 0.1984 0.2813 ( 3208 PWs) bands (ev): -8.9139 -8.9139 -7.9083 -7.9083 -3.1979 -3.1979 -1.4922 -1.4922 3.4125 3.4125 4.5652 4.5652 4.7001 4.7001 5.0961 5.0961 5.8032 5.8032 6.2613 6.2613 6.5994 6.5994 6.9067 6.9067 8.2159 8.2159 8.7459 8.7459 9.3553 9.3553 9.5648 9.5648 12.4838 12.4838 12.6103 12.6103 13.3623 13.3623 13.5017 13.5017 k = 0.1905 0.1905 0.2813 ( 3216 PWs) bands (ev): -8.9362 -8.9362 -7.8948 -7.8948 -3.2404 -3.2404 -1.4789 -1.4789 3.4251 3.4251 4.5301 4.5301 4.6951 4.6951 5.0256 5.0256 5.9043 5.9043 6.2823 6.2823 6.5955 6.5955 6.9513 6.9513 8.2274 8.2274 8.7835 8.7835 9.4159 9.4159 9.6013 9.6013 12.4149 12.4149 12.5761 12.5761 13.2868 13.2868 13.5076 13.5076 k = 0.1825 0.1825 0.2813 ( 3212 PWs) bands (ev): -8.9580 -8.9580 -7.8815 -7.8815 -3.2819 -3.2819 -1.4661 -1.4661 3.4352 3.4352 4.4962 4.4962 4.6900 4.6900 4.9570 4.9570 6.0032 6.0032 6.3033 6.3033 6.5964 6.5964 7.0014 7.0014 8.2393 8.2393 8.8224 8.8224 9.4701 9.4701 9.6323 9.6323 12.3483 12.3483 12.5436 12.5436 13.2040 13.2040 13.5168 13.5168 k = 0.1746 0.1746 0.2813 ( 3216 PWs) bands (ev): -8.9793 -8.9793 -7.8684 -7.8684 -3.3222 -3.3222 -1.4537 -1.4537 3.4430 3.4430 4.4636 4.4636 4.6850 4.6850 4.8903 4.8903 6.0982 6.0982 6.3242 6.3242 6.6035 6.6035 7.0569 7.0569 8.2517 8.2517 8.8625 8.8625 9.5181 9.5181 9.6572 9.6572 12.2852 12.2852 12.5126 12.5126 13.1180 13.1180 13.5221 13.5221 k = 0.1667 0.1667 0.2813 ( 3220 PWs) bands (ev): -9.0000 -9.0000 -7.8556 -7.8556 -3.3612 -3.3612 -1.4418 -1.4418 3.4486 3.4486 4.4324 4.4324 4.6800 4.6800 4.8257 4.8257 6.1865 6.1865 6.3449 6.3449 6.6193 6.6193 7.1175 7.1175 8.2647 8.2647 8.9038 8.9038 9.5599 9.5599 9.6750 9.6750 12.2266 12.2266 12.4828 12.4828 13.0302 13.0302 13.5192 13.5192 k = 0.1587 0.1587 0.2813 ( 3212 PWs) bands (ev): -9.0200 -9.0200 -7.8430 -7.8430 -3.3989 -3.3989 -1.4304 -1.4304 3.4519 3.4519 4.4026 4.4026 4.6751 4.6751 4.7634 4.7634 6.2640 6.2640 6.3656 6.3656 6.6474 6.6474 7.1829 7.1829 8.2781 8.2781 8.9463 8.9463 9.5959 9.5959 9.6852 9.6852 12.1734 12.1734 12.4544 12.4544 12.9414 12.9414 13.5053 13.5053 k = 0.1508 0.1508 0.2813 ( 3214 PWs) bands (ev): -9.0394 -9.0394 -7.8308 -7.8308 -3.4353 -3.4353 -1.4196 -1.4196 3.4532 3.4532 4.3743 4.3743 4.6703 4.6703 4.7034 4.7034 6.3260 6.3260 6.3869 6.3869 6.6917 6.6917 7.2527 7.2527 8.2919 8.2919 8.9898 8.9898 9.6263 9.6263 9.6873 9.6873 12.1259 12.1259 12.4273 12.4273 12.8521 12.8521 13.4794 13.4794 k = 0.1429 0.1429 0.2813 ( 3222 PWs) bands (ev): -9.0581 -9.0581 -7.8190 -7.8190 -3.4701 -3.4701 -1.4093 -1.4093 3.4528 3.4528 4.3473 4.3473 4.6455 4.6455 4.6661 4.6661 6.3696 6.3696 6.4095 6.4095 6.7539 6.7539 7.3265 7.3265 8.3063 8.3063 9.0343 9.0343 9.6516 9.6516 9.6807 9.6807 12.0846 12.0846 12.4016 12.4016 12.7627 12.7627 13.4422 13.4422 k = 0.1349 0.1349 0.2813 ( 3214 PWs) bands (ev): -9.0760 -9.0760 -7.8076 -7.8076 -3.5035 -3.5035 -1.3995 -1.3995 3.4507 3.4507 4.3218 4.3218 4.5905 4.5905 4.6616 4.6616 6.3979 6.3979 6.4325 6.4325 6.8313 6.8313 7.4037 7.4037 8.3210 8.3210 9.0796 9.0796 9.6655 9.6655 9.6721 9.6721 12.0495 12.0495 12.3772 12.3772 12.6736 12.6736 13.3954 13.3954 k = 0.1270 0.1270 0.2813 ( 3218 PWs) bands (ev): -9.0932 -9.0932 -7.7966 -7.7966 -3.5352 -3.5352 -1.3902 -1.3902 3.4472 3.4472 4.2977 4.2977 4.5381 4.5381 4.6575 4.6575 6.4180 6.4180 6.4531 6.4531 6.9194 6.9194 7.4838 7.4838 8.3361 8.3361 9.1255 9.1255 9.6416 9.6416 9.6882 9.6882 12.0204 12.0204 12.3543 12.3543 12.5851 12.5851 13.3409 13.3409 k = 0.1190 0.1190 0.2813 ( 3218 PWs) bands (ev): -9.1094 -9.1094 -7.7861 -7.7861 -3.5653 -3.5653 -1.3815 -1.3815 3.4427 3.4427 4.2751 4.2751 4.4884 4.4884 4.6536 4.6536 6.4342 6.4342 6.4707 6.4707 7.0141 7.0141 7.5662 7.5662 8.3513 8.3513 9.1719 9.1719 9.6094 9.6094 9.7006 9.7006 11.9971 11.9971 12.3329 12.3329 12.4977 12.4977 13.2806 13.2806 k = 0.1111 0.1111 0.2813 ( 3218 PWs) bands (ev): -9.1249 -9.1249 -7.7762 -7.7762 -3.5937 -3.5937 -1.3734 -1.3734 3.4372 3.4372 4.2538 4.2538 4.4416 4.4416 4.6500 4.6500 6.4483 6.4483 6.4860 6.4860 7.1126 7.1126 7.6501 7.6501 8.3667 8.3667 9.2182 9.2182 9.5694 9.5694 9.7095 9.7095 11.9788 11.9788 12.3129 12.3129 12.4119 12.4119 13.2163 13.2163 k = 0.1032 0.1032 0.2813 ( 3214 PWs) bands (ev): -9.1394 -9.1394 -7.7667 -7.7667 -3.6203 -3.6203 -1.3658 -1.3658 3.4310 3.4310 4.2340 4.2340 4.3977 4.3977 4.6466 4.6466 6.4609 6.4609 6.4997 6.4997 7.2134 7.2134 7.7348 7.7348 8.3822 8.3822 9.2641 9.2641 9.5224 9.5224 9.7156 9.7156 11.9649 11.9649 12.2941 12.2941 12.3283 12.3283 13.1492 13.1492 k = 0.0952 0.0952 0.2813 ( 3206 PWs) bands (ev): -9.1529 -9.1529 -7.7578 -7.7578 -3.6452 -3.6452 -1.3588 -1.3588 3.4244 3.4244 4.2155 4.2155 4.3568 4.3568 4.6435 4.6435 6.4724 6.4724 6.5121 6.5121 7.3152 7.3152 7.8195 7.8195 8.3974 8.3974 9.3083 9.3083 9.4702 9.4702 9.7192 9.7192 11.9547 11.9547 12.2450 12.2450 12.2789 12.2789 13.0806 13.0806 k = 0.0873 0.0873 0.2813 ( 3206 PWs) bands (ev): -9.1655 -9.1655 -7.7495 -7.7495 -3.6682 -3.6682 -1.3524 -1.3524 3.4176 3.4176 4.1984 4.1984 4.3191 4.3191 4.6407 4.6407 6.4830 6.4830 6.5236 6.5236 7.4174 7.4174 7.9033 7.9033 8.4124 8.4124 9.3436 9.3436 9.4202 9.4202 9.7208 9.7208 11.9473 11.9473 12.1666 12.1666 12.2633 12.2633 13.0118 13.0118 k = 0.0794 0.0794 0.2813 ( 3202 PWs) bands (ev): -9.1771 -9.1771 -7.7419 -7.7419 -3.6893 -3.6893 -1.3465 -1.3465 3.4107 3.4107 4.1825 4.1825 4.2846 4.2846 4.6381 4.6381 6.4927 6.4927 6.5340 6.5340 7.5197 7.5197 7.9854 7.9854 8.4269 8.4269 9.3243 9.3243 9.4183 9.4183 9.7209 9.7209 11.9421 11.9421 12.0912 12.0912 12.2496 12.2496 12.9437 12.9437 k = 0.0714 0.0714 0.2813 ( 3198 PWs) bands (ev): -9.1877 -9.1877 -7.7349 -7.7349 -3.7085 -3.7085 -1.3412 -1.3412 3.4040 3.4040 4.1679 4.1679 4.2534 4.2534 4.6358 4.6358 6.5018 6.5018 6.5436 6.5436 7.6215 7.6215 8.0646 8.0646 8.4408 8.4408 9.2609 9.2609 9.4544 9.4544 9.7198 9.7198 11.9382 11.9382 12.0199 12.0199 12.2376 12.2376 12.8776 12.8776 k = 0.0635 0.0635 0.2813 ( 3194 PWs) bands (ev): -9.1972 -9.1972 -7.7285 -7.7285 -3.7258 -3.7258 -1.3365 -1.3365 3.3976 3.3976 4.1544 4.1544 4.2258 4.2258 4.6338 4.6338 6.5100 6.5100 6.5523 6.5523 7.7227 7.7227 8.1398 8.1398 8.4540 8.4540 9.1884 9.1884 9.4931 9.4931 9.7180 9.7180 11.9327 11.9327 11.9559 11.9559 12.2271 12.2271 12.8143 12.8143 k = 0.0556 0.0556 0.2813 ( 3196 PWs) bands (ev): -9.2057 -9.2057 -7.7229 -7.7229 -3.7411 -3.7411 -1.3323 -1.3323 3.3916 3.3916 4.1421 4.1421 4.2018 4.2018 4.6320 4.6320 6.5174 6.5174 6.5600 6.5600 7.8232 7.8232 8.2101 8.2101 8.4663 8.4663 9.1115 9.1115 9.5298 9.5298 9.7162 9.7162 11.8880 11.8880 11.9371 11.9371 12.2181 12.2181 12.7551 12.7551 k = 0.0476 0.0476 0.2813 ( 3192 PWs) bands (ev): -9.2130 -9.2130 -7.7179 -7.7179 -3.7544 -3.7544 -1.3287 -1.3287 3.3862 3.3862 4.1307 4.1307 4.1815 4.1815 4.6305 4.6305 6.5240 6.5240 6.5668 6.5668 7.9228 7.9228 8.2740 8.2740 8.4776 8.4776 9.0313 9.0313 9.5626 9.5626 9.7150 9.7150 11.8329 11.8329 11.9352 11.9352 12.2105 12.2105 12.7009 12.7009 k = 0.0397 0.0397 0.2813 ( 3188 PWs) bands (ev): -9.2193 -9.2193 -7.7137 -7.7137 -3.7657 -3.7657 -1.3257 -1.3257 3.3814 3.3814 4.1203 4.1203 4.1650 4.1650 4.6292 4.6292 6.5296 6.5296 6.5726 6.5726 8.0213 8.0213 8.3305 8.3305 8.4878 8.4878 8.9485 8.9485 9.5903 9.5903 9.7151 9.7151 11.7839 11.7839 11.9342 11.9342 12.2042 12.2042 12.6529 12.6529 k = 0.0317 0.0317 0.2813 ( 3196 PWs) bands (ev): -9.2244 -9.2244 -7.7103 -7.7103 -3.7750 -3.7750 -1.3232 -1.3232 3.3773 3.3773 4.1110 4.1110 4.1523 4.1523 4.6282 4.6282 6.5343 6.5343 6.5774 6.5774 8.1185 8.1185 8.3780 8.3780 8.4971 8.4971 8.8637 8.8637 9.6115 9.6115 9.7174 9.7174 11.7423 11.7423 11.9335 11.9335 12.1992 12.1992 12.6120 12.6120 k = 0.0238 0.0238 0.2813 ( 3198 PWs) bands (ev): -9.2284 -9.2284 -7.7076 -7.7076 -3.7822 -3.7822 -1.3212 -1.3212 3.3741 3.3741 4.1032 4.1032 4.1430 4.1430 4.6274 4.6274 6.5380 6.5380 6.5813 6.5813 8.2142 8.2142 8.4156 8.4156 8.5054 8.5054 8.7772 8.7772 9.6259 9.6259 9.7218 9.7218 11.7090 11.7090 11.9330 11.9330 12.1953 12.1953 12.5791 12.5791 k = 0.0159 0.0159 0.2813 ( 3198 PWs) bands (ev): -9.2313 -9.2313 -7.7056 -7.7056 -3.7874 -3.7874 -1.3198 -1.3198 3.3718 3.3718 4.0972 4.0972 4.1366 4.1366 4.6268 4.6268 6.5406 6.5406 6.5840 6.5840 8.3076 8.3076 8.4425 8.4425 8.5126 8.5126 8.6897 8.6897 9.6343 9.6343 9.7272 9.7272 11.6846 11.6846 11.9327 11.9327 12.1926 12.1926 12.5550 12.5551 k = 0.0079 0.0079 0.2813 ( 3206 PWs) bands (ev): -9.2330 -9.2330 -7.7045 -7.7045 -3.7905 -3.7905 -1.3190 -1.3190 3.3704 3.3704 4.0935 4.0935 4.1330 4.1330 4.6265 4.6265 6.5422 6.5422 6.5857 6.5857 8.3944 8.3944 8.4618 8.4618 8.5170 8.5170 8.6036 8.6036 9.6384 9.6384 9.7315 9.7315 11.6697 11.6697 11.9325 11.9325 12.1911 12.1911 12.5404 12.5404 k = 0.0000 0.0000 0.2813 ( 3210 PWs) bands (ev): -9.2336 -9.2336 -7.7041 -7.7041 -3.7916 -3.7916 -1.3187 -1.3187 3.3699 3.3699 4.0922 4.0922 4.1318 4.1318 4.6263 4.6263 6.5427 6.5427 6.5862 6.5862 8.4373 8.4373 8.4952 8.4952 8.5058 8.5058 8.5466 8.5466 9.6395 9.6395 9.7331 9.7331 11.6647 11.6647 11.9325 11.9325 12.1905 12.1905 12.5354 12.5354 k = 0.0000 0.5000-0.0000 ( 3224 PWs) bands (ev): -8.4055 -8.4055 -8.4055 -8.4055 -2.2263 -2.2263 -2.2263 -2.2263 3.9463 3.9463 3.9463 3.9463 5.1663 5.1663 5.1663 5.1663 5.9831 5.9831 5.9831 5.9831 7.0586 7.0586 7.0586 7.0586 7.9386 7.9386 7.9386 7.9386 8.9135 8.9135 8.9135 8.9135 12.7674 12.7674 12.7674 12.7674 13.0263 13.0263 13.0263 13.0263 k = 0.0000 0.5000 0.0113 ( 3212 PWs) bands (ev): -8.4055 -8.4055 -8.4055 -8.4055 -2.2263 -2.2263 -2.2263 -2.2263 3.9475 3.9475 3.9475 3.9475 5.1658 5.1658 5.1658 5.1658 5.9796 5.9796 5.9796 5.9796 7.0585 7.0585 7.0585 7.0585 7.9399 7.9399 7.9399 7.9399 8.9160 8.9160 8.9160 8.9160 12.7682 12.7682 12.7682 12.7682 13.0286 13.0286 13.0286 13.0286 k = 0.0000 0.5000 0.0225 ( 3204 PWs) bands (ev): -8.4054 -8.4054 -8.4054 -8.4054 -2.2261 -2.2261 -2.2261 -2.2261 3.9509 3.9509 3.9509 3.9509 5.1646 5.1646 5.1646 5.1646 5.9690 5.9690 5.9690 5.9690 7.0581 7.0581 7.0581 7.0581 7.9439 7.9439 7.9439 7.9439 8.9234 8.9234 8.9234 8.9234 12.7706 12.7706 12.7706 12.7706 13.0354 13.0354 13.0354 13.0354 k = 0.0000 0.5000 0.0338 ( 3208 PWs) bands (ev): -8.4054 -8.4054 -8.4054 -8.4054 -2.2259 -2.2259 -2.2259 -2.2259 3.9566 3.9566 3.9566 3.9566 5.1625 5.1625 5.1625 5.1625 5.9516 5.9516 5.9516 5.9516 7.0575 7.0575 7.0575 7.0575 7.9505 7.9505 7.9505 7.9505 8.9355 8.9355 8.9355 8.9355 12.7747 12.7747 12.7747 12.7747 13.0466 13.0466 13.0466 13.0466 k = 0.0000 0.5000 0.0450 ( 3204 PWs) bands (ev): -8.4054 -8.4054 -8.4054 -8.4054 -2.2257 -2.2257 -2.2257 -2.2257 3.9645 3.9645 3.9645 3.9645 5.1597 5.1597 5.1597 5.1597 5.9277 5.9277 5.9277 5.9277 7.0567 7.0567 7.0567 7.0567 7.9596 7.9596 7.9596 7.9596 8.9517 8.9517 8.9517 8.9517 12.7804 12.7804 12.7804 12.7804 13.0622 13.0622 13.0622 13.0622 k = 0.0000 0.5000 0.0563 ( 3196 PWs) bands (ev): -8.4054 -8.4054 -8.4054 -8.4054 -2.2253 -2.2253 -2.2253 -2.2253 3.9747 3.9747 3.9747 3.9747 5.1561 5.1561 5.1561 5.1561 5.8978 5.8978 5.8978 5.8978 7.0558 7.0558 7.0558 7.0558 7.9711 7.9711 7.9711 7.9711 8.9718 8.9718 8.9718 8.9718 12.7879 12.7879 12.7879 12.7879 13.0819 13.0819 13.0819 13.0819 k = 0.0000 0.5000 0.0675 ( 3202 PWs) bands (ev): -8.4053 -8.4053 -8.4053 -8.4053 -2.2249 -2.2249 -2.2249 -2.2249 3.9871 3.9871 3.9871 3.9871 5.1519 5.1519 5.1519 5.1519 5.8623 5.8623 5.8623 5.8623 7.0549 7.0549 7.0549 7.0549 7.9848 7.9848 7.9848 7.9848 8.9949 8.9949 8.9949 8.9949 12.7972 12.7972 12.7972 12.7972 13.1056 13.1056 13.1056 13.1056 k = 0.0000 0.5000 0.0788 ( 3202 PWs) bands (ev): -8.4053 -8.4053 -8.4053 -8.4053 -2.2244 -2.2244 -2.2244 -2.2244 4.0018 4.0018 4.0018 4.0018 5.1471 5.1471 5.1471 5.1471 5.8217 5.8217 5.8217 5.8217 7.0540 7.0540 7.0540 7.0540 8.0005 8.0005 8.0005 8.0005 9.0205 9.0205 9.0205 9.0205 12.8082 12.8082 12.8083 12.8083 13.1332 13.1332 13.1332 13.1332 k = 0.0000 0.5000 0.0900 ( 3196 PWs) bands (ev): -8.4053 -8.4053 -8.4053 -8.4053 -2.2239 -2.2239 -2.2239 -2.2239 4.0186 4.0186 4.0186 4.0186 5.1418 5.1418 5.1418 5.1418 5.7768 5.7768 5.7768 5.7768 7.0531 7.0531 7.0531 7.0531 8.0181 8.0181 8.0181 8.0181 9.0480 9.0480 9.0480 9.0480 12.8209 12.8209 12.8209 12.8209 13.1646 13.1646 13.1646 13.1646 k = 0.0000 0.5000 0.1013 ( 3206 PWs) bands (ev): -8.4052 -8.4052 -8.4052 -8.4052 -2.2233 -2.2233 -2.2233 -2.2233 4.0375 4.0375 4.0375 4.0375 5.1361 5.1361 5.1361 5.1361 5.7281 5.7281 5.7281 5.7281 7.0523 7.0523 7.0523 7.0523 8.0372 8.0372 8.0372 8.0372 9.0765 9.0765 9.0765 9.0765 12.8350 12.8350 12.8350 12.8350 13.1996 13.1996 13.1996 13.1996 k = 0.0000 0.5000 0.1125 ( 3204 PWs) bands (ev): -8.4052 -8.4052 -8.4052 -8.4052 -2.2227 -2.2227 -2.2227 -2.2227 4.0585 4.0585 4.0585 4.0585 5.1301 5.1301 5.1301 5.1301 5.6762 5.6762 5.6762 5.6762 7.0516 7.0516 7.0516 7.0516 8.0576 8.0576 8.0576 8.0576 9.1056 9.1056 9.1056 9.1056 12.8504 12.8504 12.8504 12.8504 13.2381 13.2381 13.2381 13.2381 k = 0.0000 0.5000 0.1238 ( 3204 PWs) bands (ev): -8.4051 -8.4051 -8.4051 -8.4051 -2.2221 -2.2221 -2.2221 -2.2221 4.0816 4.0816 4.0816 4.0816 5.1240 5.1240 5.1240 5.1240 5.6218 5.6218 5.6218 5.6218 7.0511 7.0511 7.0511 7.0511 8.0790 8.0790 8.0790 8.0790 9.1347 9.1347 9.1347 9.1347 12.8666 12.8666 12.8666 12.8666 13.2795 13.2795 13.2795 13.2795 k = 0.0000 0.5000 0.1350 ( 3206 PWs) bands (ev): -8.4051 -8.4051 -8.4051 -8.4051 -2.2215 -2.2215 -2.2215 -2.2215 4.1066 4.1066 4.1066 4.1066 5.1177 5.1177 5.1177 5.1177 5.5654 5.5654 5.5654 5.5654 7.0506 7.0506 7.0506 7.0506 8.1011 8.1011 8.1011 8.1011 9.1632 9.1632 9.1632 9.1632 12.8834 12.8834 12.8834 12.8834 13.3216 13.3216 13.3216 13.3216 k = 0.0000 0.5000 0.1463 ( 3206 PWs) bands (ev): -8.4050 -8.4050 -8.4050 -8.4050 -2.2208 -2.2208 -2.2208 -2.2208 4.1334 4.1334 4.1334 4.1334 5.1114 5.1114 5.1114 5.1114 5.5077 5.5077 5.5077 5.5077 7.0503 7.0503 7.0503 7.0503 8.1234 8.1234 8.1234 8.1234 9.1907 9.1907 9.1907 9.1907 12.9004 12.9004 12.9004 12.9004 13.3352 13.3352 13.3352 13.3352 k = 0.0000 0.5000 0.1575 ( 3194 PWs) bands (ev): -8.4050 -8.4050 -8.4050 -8.4050 -2.2202 -2.2202 -2.2202 -2.2202 4.1620 4.1620 4.1620 4.1620 5.1053 5.1053 5.1053 5.1053 5.4492 5.4492 5.4492 5.4492 7.0500 7.0500 7.0500 7.0500 8.1458 8.1458 8.1458 8.1458 9.2168 9.2168 9.2168 9.2168 12.9171 12.9171 12.9171 12.9171 13.2817 13.2817 13.2817 13.2817 k = 0.0000 0.5000 0.1688 ( 3190 PWs) bands (ev): -8.4049 -8.4049 -8.4049 -8.4049 -2.2195 -2.2195 -2.2195 -2.2195 4.1922 4.1922 4.1922 4.1922 5.0993 5.0993 5.0993 5.0993 5.3905 5.3905 5.3905 5.3905 7.0499 7.0499 7.0499 7.0499 8.1678 8.1678 8.1678 8.1678 9.2413 9.2413 9.2413 9.2413 12.9330 12.9330 12.9330 12.9330 13.2224 13.2224 13.2224 13.2224 k = 0.0000 0.5000 0.1800 ( 3198 PWs) bands (ev): -8.4049 -8.4049 -8.4049 -8.4049 -2.2189 -2.2189 -2.2189 -2.2189 4.2237 4.2237 4.2237 4.2237 5.0936 5.0936 5.0936 5.0936 5.3322 5.3322 5.3322 5.3322 7.0498 7.0498 7.0498 7.0498 8.1891 8.1891 8.1891 8.1891 9.2638 9.2638 9.2638 9.2638 12.9477 12.9477 12.9477 12.9477 13.1669 13.1669 13.1669 13.1669 k = 0.0000 0.5000 0.1913 ( 3204 PWs) bands (ev): -8.4048 -8.4048 -8.4048 -8.4048 -2.2184 -2.2184 -2.2184 -2.2184 4.2563 4.2563 4.2563 4.2563 5.0883 5.0883 5.0883 5.0883 5.2748 5.2748 5.2748 5.2748 7.0498 7.0498 7.0498 7.0498 8.2093 8.2093 8.2093 8.2093 9.2842 9.2842 9.2842 9.2842 12.9601 12.9601 12.9601 12.9601 13.1171 13.1171 13.1171 13.1171 k = 0.0000 0.5000 0.2025 ( 3188 PWs) bands (ev): -8.4048 -8.4048 -8.4048 -8.4048 -2.2178 -2.2178 -2.2178 -2.2178 4.2895 4.2895 4.2895 4.2895 5.0834 5.0834 5.0834 5.0834 5.2191 5.2191 5.2191 5.2191 7.0499 7.0499 7.0499 7.0499 8.2281 8.2281 8.2281 8.2281 9.3025 9.3025 9.3025 9.3025 12.9682 12.9682 12.9682 12.9682 13.0753 13.0753 13.0753 13.0753 k = 0.0000 0.5000 0.2138 ( 3192 PWs) bands (ev): -8.4047 -8.4047 -8.4047 -8.4047 -2.2174 -2.2174 -2.2174 -2.2174 4.3228 4.3228 4.3228 4.3228 5.0789 5.0789 5.0789 5.0789 5.1659 5.1659 5.1659 5.1659 7.0500 7.0500 7.0500 7.0500 8.2452 8.2452 8.2452 8.2452 9.3183 9.3183 9.3183 9.3183 12.9677 12.9677 12.9677 12.9677 13.0462 13.0462 13.0462 13.0462 k = 0.0000 0.5000 0.2250 ( 3190 PWs) bands (ev): -8.4047 -8.4047 -8.4047 -8.4047 -2.2170 -2.2170 -2.2170 -2.2170 4.3554 4.3554 4.3554 4.3554 5.0748 5.0748 5.0748 5.0748 5.1163 5.1163 5.1163 5.1163 7.0500 7.0500 7.0500 7.0500 8.2602 8.2602 8.2602 8.2602 9.3318 9.3318 9.3318 9.3318 12.9542 12.9542 12.9542 12.9542 13.0344 13.0344 13.0344 13.0344 k = 0.0000 0.5000 0.2363 ( 3194 PWs) bands (ev): -8.4047 -8.4047 -8.4047 -8.4047 -2.2166 -2.2166 -2.2166 -2.2166 4.3862 4.3862 4.3862 4.3862 5.0664 5.0664 5.0664 5.0664 5.0764 5.0764 5.0764 5.0764 7.0501 7.0501 7.0501 7.0501 8.2729 8.2729 8.2729 8.2729 9.3428 9.3428 9.3428 9.3428 12.9336 12.9336 12.9336 12.9336 13.0340 13.0340 13.0340 13.0340 k = 0.0000 0.5000 0.2475 ( 3194 PWs) bands (ev): -8.4046 -8.4046 -8.4046 -8.4046 -2.2163 -2.2163 -2.2163 -2.2163 4.4137 4.4137 4.4137 4.4137 5.0312 5.0312 5.0312 5.0312 5.0704 5.0704 5.0704 5.0704 7.0502 7.0502 7.0502 7.0502 8.2830 8.2830 8.2830 8.2830 9.3514 9.3514 9.3514 9.3514 12.9140 12.9140 12.9140 12.9140 13.0370 13.0370 13.0371 13.0371 k = 0.0000 0.5000 0.2588 ( 3194 PWs) bands (ev): -8.4046 -8.4046 -8.4046 -8.4046 -2.2161 -2.2161 -2.2161 -2.2161 4.4359 4.4359 4.4359 4.4359 5.0011 5.0011 5.0011 5.0011 5.0683 5.0683 5.0683 5.0683 7.0503 7.0503 7.0503 7.0503 8.2904 8.2904 8.2904 8.2904 9.3576 9.3576 9.3576 9.3576 12.8989 12.8989 12.8989 12.8989 13.0403 13.0403 13.0403 13.0403 k = 0.0000 0.5000 0.2700 ( 3200 PWs) bands (ev): -8.4046 -8.4046 -8.4046 -8.4046 -2.2160 -2.2160 -2.2160 -2.2160 4.4506 4.4506 4.4506 4.4506 4.9816 4.9816 4.9816 4.9816 5.0671 5.0671 5.0671 5.0671 7.0503 7.0503 7.0503 7.0503 8.2948 8.2948 8.2948 8.2948 9.3613 9.3613 9.3613 9.3613 12.8895 12.8895 12.8895 12.8895 13.0425 13.0425 13.0425 13.0425 k = 0.0000 0.5000 0.2813 ( 3192 PWs) bands (ev): -8.4046 -8.4046 -8.4046 -8.4046 -2.2160 -2.2160 -2.2160 -2.2160 4.4557 4.4557 4.4557 4.4557 4.9748 4.9748 4.9748 4.9748 5.0667 5.0667 5.0667 5.0667 7.0503 7.0503 7.0503 7.0503 8.2963 8.2963 8.2963 8.2963 9.3625 9.3625 9.3625 9.3625 12.8863 12.8863 12.8863 12.8863 13.0433 13.0433 13.0433 13.0433 k = 0.5000 0.5000-0.0000 ( 3196 PWs) bands (ev): -8.2620 -8.2620 -8.2620 -8.2620 -2.0221 -2.0221 -2.0221 -2.0221 3.9126 3.9126 3.9126 3.9126 4.6768 4.6768 4.6768 4.6768 6.0087 6.0087 6.0087 6.0087 7.4186 7.4186 7.4186 7.4186 7.8140 7.8140 7.8140 7.8140 7.8420 7.8420 7.8420 7.8420 13.2394 13.2394 13.2394 13.2394 15.0581 15.0581 15.0581 15.0581 k = 0.5000 0.5000 0.0113 ( 3196 PWs) bands (ev): -8.2620 -8.2620 -8.2620 -8.2620 -2.0218 -2.0218 -2.0218 -2.0218 3.9102 3.9102 3.9102 3.9102 4.6764 4.6764 4.6764 4.6764 6.0095 6.0095 6.0095 6.0095 7.4216 7.4216 7.4216 7.4216 7.8139 7.8139 7.8139 7.8139 7.8415 7.8415 7.8415 7.8415 13.2405 13.2405 13.2405 13.2405 15.0568 15.0568 15.0568 15.0568 k = 0.5000 0.5000 0.0225 ( 3188 PWs) bands (ev): -8.2620 -8.2620 -8.2620 -8.2620 -2.0209 -2.0209 -2.0209 -2.0209 3.9031 3.9031 3.9031 3.9031 4.6755 4.6755 4.6755 4.6755 6.0120 6.0120 6.0120 6.0120 7.4306 7.4306 7.4306 7.4306 7.8137 7.8137 7.8137 7.8137 7.8400 7.8400 7.8400 7.8400 13.2438 13.2438 13.2438 13.2438 15.0530 15.0530 15.0530 15.0530 k = 0.5000 0.5000 0.0338 ( 3180 PWs) bands (ev): -8.2620 -8.2620 -8.2620 -8.2620 -2.0194 -2.0194 -2.0194 -2.0194 3.8915 3.8915 3.8915 3.8915 4.6739 4.6739 4.6739 4.6739 6.0160 6.0160 6.0160 6.0160 7.4454 7.4454 7.4454 7.4454 7.8132 7.8132 7.8132 7.8132 7.8377 7.8377 7.8377 7.8377 13.2492 13.2492 13.2492 13.2492 15.0467 15.0467 15.0467 15.0467 k = 0.5000 0.5000 0.0450 ( 3180 PWs) bands (ev): -8.2620 -8.2620 -8.2620 -8.2620 -2.0173 -2.0173 -2.0173 -2.0173 3.8756 3.8756 3.8756 3.8756 4.6718 4.6718 4.6718 4.6718 6.0217 6.0217 6.0217 6.0217 7.4656 7.4656 7.4656 7.4656 7.8125 7.8125 7.8125 7.8125 7.8346 7.8346 7.8346 7.8346 13.2569 13.2569 13.2569 13.2569 15.0380 15.0380 15.0380 15.0380 k = 0.5000 0.5000 0.0563 ( 3180 PWs) bands (ev): -8.2620 -8.2620 -8.2620 -8.2620 -2.0147 -2.0147 -2.0147 -2.0147 3.8557 3.8557 3.8557 3.8557 4.6691 4.6691 4.6691 4.6691 6.0287 6.0287 6.0287 6.0287 7.4907 7.4907 7.4907 7.4907 7.8112 7.8112 7.8112 7.8112 7.8311 7.8311 7.8311 7.8311 13.2666 13.2666 13.2666 13.2666 15.0268 15.0268 15.0268 15.0268 k = 0.5000 0.5000 0.0675 ( 3180 PWs) bands (ev): -8.2620 -8.2620 -8.2620 -8.2620 -2.0116 -2.0116 -2.0116 -2.0116 3.8325 3.8325 3.8325 3.8325 4.6659 4.6659 4.6659 4.6659 6.0372 6.0372 6.0372 6.0372 7.5203 7.5203 7.5203 7.5203 7.8090 7.8090 7.8090 7.8090 7.8276 7.8276 7.8276 7.8276 13.2785 13.2785 13.2785 13.2785 15.0132 15.0132 15.0132 15.0132 k = 0.5000 0.5000 0.0788 ( 3172 PWs) bands (ev): -8.2619 -8.2619 -8.2619 -8.2619 -2.0080 -2.0080 -2.0080 -2.0080 3.8062 3.8062 3.8062 3.8062 4.6624 4.6624 4.6624 4.6624 6.0469 6.0469 6.0469 6.0469 7.5535 7.5535 7.5535 7.5535 7.8054 7.8054 7.8054 7.8054 7.8248 7.8248 7.8248 7.8248 13.2924 13.2924 13.2924 13.2924 14.9974 14.9974 14.9974 14.9974 k = 0.5000 0.5000 0.0900 ( 3176 PWs) bands (ev): -8.2619 -8.2619 -8.2619 -8.2619 -2.0041 -2.0041 -2.0041 -2.0041 3.7776 3.7776 3.7776 3.7776 4.6584 4.6584 4.6584 4.6584 6.0577 6.0577 6.0577 6.0577 7.5897 7.5897 7.5897 7.5897 7.8004 7.8004 7.8004 7.8004 7.8229 7.8229 7.8229 7.8229 13.3084 13.3084 13.3084 13.3084 14.9793 14.9794 14.9794 14.9794 k = 0.5000 0.5000 0.1013 ( 3176 PWs) bands (ev): -8.2619 -8.2619 -8.2619 -8.2619 -1.9998 -1.9998 -1.9998 -1.9998 3.7471 3.7471 3.7471 3.7471 4.6542 4.6542 4.6542 4.6542 6.0695 6.0695 6.0695 6.0695 7.6278 7.6278 7.6278 7.6278 7.7946 7.7946 7.7946 7.7946 7.8218 7.8218 7.8218 7.8218 13.3262 13.3262 13.3262 13.3262 14.9593 14.9593 14.9593 14.9593 k = 0.5000 0.5000 0.1125 ( 3184 PWs) bands (ev): -8.2619 -8.2619 -8.2619 -8.2619 -1.9952 -1.9952 -1.9952 -1.9952 3.7152 3.7152 3.7152 3.7152 4.6497 4.6497 4.6497 4.6497 6.0820 6.0820 6.0820 6.0820 7.6663 7.6663 7.6663 7.6663 7.7889 7.7889 7.7889 7.7889 7.8213 7.8213 7.8213 7.8213 13.3458 13.3458 13.3458 13.3458 14.9372 14.9372 14.9372 14.9372 k = 0.5000 0.5000 0.1238 ( 3196 PWs) bands (ev): -8.2619 -8.2619 -8.2619 -8.2619 -1.9904 -1.9904 -1.9904 -1.9904 3.6827 3.6827 3.6827 3.6827 4.6452 4.6452 4.6452 4.6452 6.0952 6.0952 6.0952 6.0952 7.7021 7.7021 7.7021 7.7021 7.7860 7.7860 7.7860 7.7860 7.8214 7.8214 7.8214 7.8214 13.3671 13.3671 13.3671 13.3671 14.9135 14.9135 14.9135 14.9135 k = 0.5000 0.5000 0.1350 ( 3212 PWs) bands (ev): -8.2619 -8.2619 -8.2619 -8.2619 -1.9854 -1.9854 -1.9854 -1.9854 3.6498 3.6498 3.6498 3.6498 4.6406 4.6406 4.6406 4.6406 6.1087 6.1087 6.1087 6.1087 7.7271 7.7271 7.7271 7.7271 7.7926 7.7926 7.7926 7.7926 7.8229 7.8229 7.8229 7.8229 13.3899 13.3899 13.3899 13.3899 14.8881 14.8881 14.8881 14.8882 k = 0.5000 0.5000 0.1463 ( 3204 PWs) bands (ev): -8.2619 -8.2619 -8.2619 -8.2619 -1.9804 -1.9804 -1.9804 -1.9804 3.6173 3.6173 3.6173 3.6173 4.6360 4.6360 4.6360 4.6360 6.1225 6.1225 6.1225 6.1225 7.7336 7.7336 7.7336 7.7336 7.8094 7.8094 7.8094 7.8094 7.8322 7.8322 7.8322 7.8322 13.4141 13.4141 13.4141 13.4141 14.8615 14.8615 14.8615 14.8615 k = 0.5000 0.5000 0.1575 ( 3212 PWs) bands (ev): -8.2619 -8.2619 -8.2619 -8.2619 -1.9755 -1.9755 -1.9755 -1.9755 3.5856 3.5856 3.5856 3.5856 4.6314 4.6314 4.6314 4.6314 6.1362 6.1362 6.1362 6.1362 7.7295 7.7295 7.7295 7.7295 7.8155 7.8155 7.8155 7.8155 7.8621 7.8621 7.8621 7.8621 13.4392 13.4392 13.4392 13.4392 14.8339 14.8339 14.8339 14.8339 k = 0.5000 0.5000 0.1688 ( 3204 PWs) bands (ev): -8.2619 -8.2619 -8.2619 -8.2619 -1.9706 -1.9706 -1.9706 -1.9706 3.5551 3.5551 3.5551 3.5551 4.6271 4.6271 4.6271 4.6271 6.1498 6.1498 6.1498 6.1498 7.7220 7.7220 7.7220 7.7220 7.8168 7.8168 7.8168 7.8168 7.8987 7.8987 7.8987 7.8987 13.4651 13.4651 13.4651 13.4651 14.8056 14.8056 14.8056 14.8056 k = 0.5000 0.5000 0.1800 ( 3204 PWs) bands (ev): -8.2618 -8.2618 -8.2618 -8.2618 -1.9659 -1.9659 -1.9659 -1.9659 3.5262 3.5262 3.5262 3.5262 4.6229 4.6229 4.6229 4.6229 6.1629 6.1629 6.1629 6.1629 7.7134 7.7134 7.7134 7.7134 7.8172 7.8172 7.8172 7.8172 7.9355 7.9355 7.9355 7.9355 13.4914 13.4914 13.4914 13.4914 14.7770 14.7770 14.7770 14.7770 k = 0.5000 0.5000 0.1913 ( 3204 PWs) bands (ev): -8.2618 -8.2618 -8.2618 -8.2618 -1.9614 -1.9614 -1.9614 -1.9614 3.4994 3.4994 3.4994 3.4994 4.6191 4.6191 4.6191 4.6191 6.1753 6.1753 6.1753 6.1753 7.7047 7.7047 7.7047 7.7047 7.8175 7.8175 7.8175 7.8175 7.9705 7.9705 7.9705 7.9705 13.5176 13.5176 13.5176 13.5176 14.7486 14.7486 14.7486 14.7486 k = 0.5000 0.5000 0.2025 ( 3204 PWs) bands (ev): -8.2618 -8.2618 -8.2618 -8.2618 -1.9573 -1.9573 -1.9573 -1.9573 3.4749 3.4749 3.4749 3.4749 4.6155 4.6155 4.6155 4.6155 6.1869 6.1869 6.1869 6.1869 7.6962 7.6962 7.6962 7.6962 7.8176 7.8176 7.8176 7.8176 8.0029 8.0029 8.0029 8.0029 13.5432 13.5432 13.5432 13.5432 14.7211 14.7211 14.7211 14.7211 k = 0.5000 0.5000 0.2138 ( 3200 PWs) bands (ev): -8.2618 -8.2618 -8.2618 -8.2618 -1.9536 -1.9536 -1.9536 -1.9536 3.4531 3.4531 3.4531 3.4531 4.6124 4.6124 4.6124 4.6124 6.1974 6.1974 6.1974 6.1974 7.6884 7.6884 7.6884 7.6884 7.8177 7.8177 7.8177 7.8177 8.0321 8.0321 8.0321 8.0321 13.5677 13.5677 13.5677 13.5677 14.6949 14.6949 14.6949 14.6949 k = 0.5000 0.5000 0.2250 ( 3200 PWs) bands (ev): -8.2618 -8.2618 -8.2618 -8.2618 -1.9503 -1.9503 -1.9503 -1.9503 3.4342 3.4342 3.4342 3.4342 4.6096 4.6096 4.6096 4.6096 6.2066 6.2066 6.2066 6.2066 7.6813 7.6813 7.6813 7.6813 7.8177 7.8177 7.8177 7.8177 8.0575 8.0575 8.0575 8.0575 13.5902 13.5902 13.5902 13.5902 14.6708 14.6708 14.6708 14.6708 k = 0.5000 0.5000 0.2363 ( 3208 PWs) bands (ev): -8.2618 -8.2618 -8.2618 -8.2618 -1.9475 -1.9475 -1.9475 -1.9475 3.4184 3.4184 3.4184 3.4184 4.6074 4.6074 4.6074 4.6074 6.2145 6.2145 6.2145 6.2145 7.6753 7.6753 7.6753 7.6753 7.8178 7.8178 7.8178 7.8178 8.0788 8.0788 8.0788 8.0788 13.6101 13.6101 13.6101 13.6101 14.6496 14.6496 14.6496 14.6496 k = 0.5000 0.5000 0.2475 ( 3208 PWs) bands (ev): -8.2618 -8.2618 -8.2618 -8.2618 -1.9453 -1.9453 -1.9453 -1.9453 3.4059 3.4059 3.4059 3.4059 4.6055 4.6055 4.6055 4.6055 6.2207 6.2207 6.2207 6.2207 7.6704 7.6704 7.6704 7.6704 7.8178 7.8178 7.8178 7.8178 8.0957 8.0957 8.0957 8.0957 13.6266 13.6266 13.6266 13.6266 14.6321 14.6321 14.6321 14.6321 k = 0.5000 0.5000 0.2588 ( 3200 PWs) bands (ev): -8.2618 -8.2618 -8.2618 -8.2618 -1.9437 -1.9437 -1.9437 -1.9437 3.3969 3.3969 3.3969 3.3969 4.6042 4.6042 4.6042 4.6042 6.2253 6.2253 6.2253 6.2253 7.6669 7.6669 7.6669 7.6669 7.8178 7.8178 7.8178 7.8178 8.1079 8.1079 8.1079 8.1079 13.6390 13.6390 13.6390 13.6390 14.6189 14.6189 14.6189 14.6189 k = 0.5000 0.5000 0.2700 ( 3208 PWs) bands (ev): -8.2618 -8.2618 -8.2618 -8.2618 -1.9427 -1.9427 -1.9427 -1.9427 3.3915 3.3915 3.3915 3.3915 4.6034 4.6034 4.6034 4.6034 6.2281 6.2281 6.2281 6.2281 7.6647 7.6647 7.6647 7.6647 7.8178 7.8178 7.8178 7.8178 8.1153 8.1153 8.1153 8.1153 13.6467 13.6467 13.6467 13.6467 14.6108 14.6108 14.6108 14.6108 k = 0.5000 0.5000 0.2813 ( 3208 PWs) bands (ev): -8.2618 -8.2618 -8.2618 -8.2618 -1.9424 -1.9424 -1.9424 -1.9424 3.3897 3.3897 3.3897 3.3897 4.6032 4.6032 4.6032 4.6032 6.2290 6.2290 6.2290 6.2290 7.6640 7.6640 7.6640 7.6640 7.8178 7.8178 7.8178 7.8178 8.1178 8.1178 8.1178 8.1178 13.6494 13.6494 13.6494 13.6494 14.6080 14.6080 14.6080 14.6080 Writing output data file ZrSO.save init_run : 0.56s CPU 0.68s WALL ( 1 calls) electrons : 171.42s CPU 174.63s 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 : 171.41s CPU 174.62s 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 : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 390 calls) cegterg : 160.17s CPU 162.72s WALL ( 961 calls) Called by sum_band: Called by *egterg: h_psi : 70.35s CPU 71.96s WALL ( 16211 calls) s_psi : 10.34s CPU 10.25s WALL ( 16211 calls) g_psi : 0.26s CPU 0.23s WALL ( 14860 calls) cdiaghg : 72.07s CPU 73.24s WALL ( 15250 calls) cegterg:over : 5.44s CPU 5.54s WALL ( 14860 calls) cegterg:upda : 4.38s CPU 4.50s WALL ( 14860 calls) cegterg:last : 2.40s CPU 2.40s WALL ( 2142 calls) cdiaghg:chol : 3.60s CPU 3.88s WALL ( 15250 calls) cdiaghg:inve : 2.12s CPU 2.15s WALL ( 15250 calls) cdiaghg:para : 4.17s CPU 4.19s WALL ( 30500 calls) Called by h_psi: h_psi:vloc : 58.48s CPU 59.47s WALL ( 16211 calls) h_psi:vnl : 11.70s CPU 12.27s WALL ( 16211 calls) add_vuspsi : 5.76s CPU 5.98s WALL ( 16211 calls) General routines calbec : 5.90s CPU 6.25s WALL ( 16211 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 54.75s CPU 55.50s WALL ( 1094280 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.25s WALL ( 780 calls) Parallel routines fft_scatter : 28.65s CPU 29.20s WALL ( 1094303 calls) PWSCF : 3m 4.65s CPU 3m22.26s WALL This run was terminated on: 21: 7: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=