Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:11:23 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./ZrI3.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 10 1349 1349 194 Max 36 36 11 1356 1356 202 Sum 2587 2587 721 97455 97455 14237 bravais-lattice index = 14 lattice parameter (alat) = 13.7005 a.u. unit-cell volume = 2039.7232 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.700513 celldm(2)= 1.000000 celldm(3)= 0.915862 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.915862 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.091867 ) PseudoPot. # 1 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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) I 7.00 126.90450 I( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4579310 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4579310 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4579310 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4579310 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4579310 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4579310 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4579310 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4579310 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4579310 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4579310 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4579310 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4579310 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 221 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045249 k( 2) = ( 0.0192308 0.0111029 -0.0000000), wk = 0.0045249 k( 3) = ( 0.0384615 0.0222058 -0.0000000), wk = 0.0045249 k( 4) = ( 0.0576923 0.0333087 -0.0000000), wk = 0.0045249 k( 5) = ( 0.0769231 0.0444116 -0.0000000), wk = 0.0045249 k( 6) = ( 0.0961538 0.0555145 -0.0000000), wk = 0.0045249 k( 7) = ( 0.1153846 0.0666173 -0.0000000), wk = 0.0045249 k( 8) = ( 0.1346154 0.0777202 -0.0000000), wk = 0.0045249 k( 9) = ( 0.1538461 0.0888231 -0.0000000), wk = 0.0045249 k( 10) = ( 0.1730769 0.0999260 -0.0000000), wk = 0.0045249 k( 11) = ( 0.1923077 0.1110289 -0.0000000), wk = 0.0045249 k( 12) = ( 0.2115385 0.1221318 -0.0000000), wk = 0.0045249 k( 13) = ( 0.2307692 0.1332347 -0.0000000), wk = 0.0045249 k( 14) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0045249 k( 15) = ( 0.2692308 0.1554405 -0.0000000), wk = 0.0045249 k( 16) = ( 0.2884615 0.1665433 -0.0000000), wk = 0.0045249 k( 17) = ( 0.3076923 0.1776462 -0.0000000), wk = 0.0045249 k( 18) = ( 0.3269231 0.1887491 -0.0000000), wk = 0.0045249 k( 19) = ( 0.3461538 0.1998520 -0.0000000), wk = 0.0045249 k( 20) = ( 0.3653846 0.2109549 -0.0000000), wk = 0.0045249 k( 21) = ( 0.3846154 0.2220578 -0.0000000), wk = 0.0045249 k( 22) = ( 0.4038462 0.2331607 -0.0000000), wk = 0.0045249 k( 23) = ( 0.4230769 0.2442636 -0.0000000), wk = 0.0045249 k( 24) = ( 0.4423077 0.2553665 -0.0000000), wk = 0.0045249 k( 25) = ( 0.4615385 0.2664694 -0.0000000), wk = 0.0045249 k( 26) = ( 0.4807692 0.2775722 -0.0000000), wk = 0.0045249 k( 27) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0045249 k( 28) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0045249 k( 29) = ( 0.4888889 0.3079201 -0.0000000), wk = 0.0045249 k( 30) = ( 0.4777778 0.3271651 -0.0000000), wk = 0.0045249 k( 31) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0045249 k( 32) = ( 0.4555556 0.3656552 -0.0000000), wk = 0.0045249 k( 33) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0045249 k( 34) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0045249 k( 35) = ( 0.4222222 0.4233902 -0.0000000), wk = 0.0045249 k( 36) = ( 0.4111111 0.4426352 -0.0000000), wk = 0.0045249 k( 37) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0045249 k( 38) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0045249 k( 39) = ( 0.3777778 0.5003702 -0.0000000), wk = 0.0045249 k( 40) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0045249 k( 41) = ( 0.3555556 0.5388603 -0.0000000), wk = 0.0045249 k( 42) = ( 0.3444444 0.5581053 -0.0000000), wk = 0.0045249 k( 43) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0045249 k( 44) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0045249 k( 45) = ( 0.3218391 0.5574416 -0.0000000), wk = 0.0045249 k( 46) = ( 0.3103448 0.5375330 -0.0000000), wk = 0.0045249 k( 47) = ( 0.2988506 0.5176244 -0.0000000), wk = 0.0045249 k( 48) = ( 0.2873563 0.4977157 -0.0000000), wk = 0.0045249 k( 49) = ( 0.2758621 0.4778071 -0.0000000), wk = 0.0045249 k( 50) = ( 0.2643678 0.4578985 -0.0000000), wk = 0.0045249 k( 51) = ( 0.2528736 0.4379899 -0.0000000), wk = 0.0045249 k( 52) = ( 0.2413793 0.4180812 -0.0000000), wk = 0.0045249 k( 53) = ( 0.2298851 0.3981726 -0.0000000), wk = 0.0045249 k( 54) = ( 0.2183908 0.3782640 -0.0000000), wk = 0.0045249 k( 55) = ( 0.2068966 0.3583553 -0.0000000), wk = 0.0045249 k( 56) = ( 0.1954023 0.3384467 -0.0000000), wk = 0.0045249 k( 57) = ( 0.1839080 0.3185381 -0.0000000), wk = 0.0045249 k( 58) = ( 0.1724138 0.2986294 -0.0000000), wk = 0.0045249 k( 59) = ( 0.1609195 0.2787208 -0.0000000), wk = 0.0045249 k( 60) = ( 0.1494253 0.2588122 -0.0000000), wk = 0.0045249 k( 61) = ( 0.1379310 0.2389036 -0.0000000), wk = 0.0045249 k( 62) = ( 0.1264368 0.2189949 -0.0000000), wk = 0.0045249 k( 63) = ( 0.1149425 0.1990863 -0.0000000), wk = 0.0045249 k( 64) = ( 0.1034483 0.1791777 -0.0000000), wk = 0.0045249 k( 65) = ( 0.0919540 0.1592690 -0.0000000), wk = 0.0045249 k( 66) = ( 0.0804598 0.1393604 -0.0000000), wk = 0.0045249 k( 67) = ( 0.0689655 0.1194518 -0.0000000), wk = 0.0045249 k( 68) = ( 0.0574713 0.0995431 -0.0000000), wk = 0.0045249 k( 69) = ( 0.0459770 0.0796345 -0.0000000), wk = 0.0045249 k( 70) = ( 0.0344828 0.0597259 -0.0000000), wk = 0.0045249 k( 71) = ( 0.0229885 0.0398173 -0.0000000), wk = 0.0045249 k( 72) = ( 0.0114942 0.0199086 -0.0000000), wk = 0.0045249 k( 73) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045249 k( 74) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045249 k( 75) = ( 0.0000000 0.0000000 0.0227472), wk = 0.0045249 k( 76) = ( 0.0000000 0.0000000 0.0454945), wk = 0.0045249 k( 77) = ( 0.0000000 0.0000000 0.0682417), wk = 0.0045249 k( 78) = ( 0.0000000 0.0000000 0.0909890), wk = 0.0045249 k( 79) = ( 0.0000000 0.0000000 0.1137362), wk = 0.0045249 k( 80) = ( 0.0000000 0.0000000 0.1364834), wk = 0.0045249 k( 81) = ( 0.0000000 0.0000000 0.1592307), wk = 0.0045249 k( 82) = ( 0.0000000 0.0000000 0.1819779), wk = 0.0045249 k( 83) = ( 0.0000000 0.0000000 0.2047252), wk = 0.0045249 k( 84) = ( 0.0000000 0.0000000 0.2274724), wk = 0.0045249 k( 85) = ( 0.0000000 0.0000000 0.2502196), wk = 0.0045249 k( 86) = ( 0.0000000 0.0000000 0.2729669), wk = 0.0045249 k( 87) = ( 0.0000000 0.0000000 0.2957141), wk = 0.0045249 k( 88) = ( 0.0000000 0.0000000 0.3184613), wk = 0.0045249 k( 89) = ( 0.0000000 0.0000000 0.3412086), wk = 0.0045249 k( 90) = ( 0.0000000 0.0000000 0.3639558), wk = 0.0045249 k( 91) = ( 0.0000000 0.0000000 0.3867031), wk = 0.0045249 k( 92) = ( 0.0000000 0.0000000 0.4094503), wk = 0.0045249 k( 93) = ( 0.0000000 0.0000000 0.4321975), wk = 0.0045249 k( 94) = ( 0.0000000 0.0000000 0.4549448), wk = 0.0045249 k( 95) = ( 0.0000000 0.0000000 0.4776920), wk = 0.0045249 k( 96) = ( 0.0000000 0.0000000 0.5004393), wk = 0.0045249 k( 97) = ( 0.0000000 0.0000000 0.5231865), wk = 0.0045249 k( 98) = ( 0.0000000 0.0000000 0.5459337), wk = 0.0045249 k( 99) = ( 0.0000000 0.0000000 0.5459337), wk = 0.0045249 k( 100) = ( 0.0192308 0.0111029 0.5459337), wk = 0.0045249 k( 101) = ( 0.0384615 0.0222058 0.5459337), wk = 0.0045249 k( 102) = ( 0.0576923 0.0333087 0.5459337), wk = 0.0045249 k( 103) = ( 0.0769231 0.0444116 0.5459337), wk = 0.0045249 k( 104) = ( 0.0961538 0.0555145 0.5459337), wk = 0.0045249 k( 105) = ( 0.1153846 0.0666173 0.5459337), wk = 0.0045249 k( 106) = ( 0.1346154 0.0777202 0.5459337), wk = 0.0045249 k( 107) = ( 0.1538461 0.0888231 0.5459337), wk = 0.0045249 k( 108) = ( 0.1730769 0.0999260 0.5459337), wk = 0.0045249 k( 109) = ( 0.1923077 0.1110289 0.5459337), wk = 0.0045249 k( 110) = ( 0.2115385 0.1221318 0.5459337), wk = 0.0045249 k( 111) = ( 0.2307692 0.1332347 0.5459337), wk = 0.0045249 k( 112) = ( 0.2500000 0.1443376 0.5459337), wk = 0.0045249 k( 113) = ( 0.2692308 0.1554405 0.5459337), wk = 0.0045249 k( 114) = ( 0.2884615 0.1665433 0.5459337), wk = 0.0045249 k( 115) = ( 0.3076923 0.1776462 0.5459337), wk = 0.0045249 k( 116) = ( 0.3269231 0.1887491 0.5459337), wk = 0.0045249 k( 117) = ( 0.3461538 0.1998520 0.5459337), wk = 0.0045249 k( 118) = ( 0.3653846 0.2109549 0.5459337), wk = 0.0045249 k( 119) = ( 0.3846154 0.2220578 0.5459337), wk = 0.0045249 k( 120) = ( 0.4038462 0.2331607 0.5459337), wk = 0.0045249 k( 121) = ( 0.4230769 0.2442636 0.5459337), wk = 0.0045249 k( 122) = ( 0.4423077 0.2553665 0.5459337), wk = 0.0045249 k( 123) = ( 0.4615385 0.2664694 0.5459337), wk = 0.0045249 k( 124) = ( 0.4807692 0.2775722 0.5459337), wk = 0.0045249 k( 125) = ( 0.5000000 0.2886751 0.5459337), wk = 0.0045249 k( 126) = ( 0.5000000 0.2886751 0.5459337), wk = 0.0045249 k( 127) = ( 0.4888889 0.3079201 0.5459337), wk = 0.0045249 k( 128) = ( 0.4777778 0.3271651 0.5459337), wk = 0.0045249 k( 129) = ( 0.4666667 0.3464102 0.5459337), wk = 0.0045249 k( 130) = ( 0.4555556 0.3656552 0.5459337), wk = 0.0045249 k( 131) = ( 0.4444444 0.3849002 0.5459337), wk = 0.0045249 k( 132) = ( 0.4333333 0.4041452 0.5459337), wk = 0.0045249 k( 133) = ( 0.4222222 0.4233902 0.5459337), wk = 0.0045249 k( 134) = ( 0.4111111 0.4426352 0.5459337), wk = 0.0045249 k( 135) = ( 0.4000000 0.4618802 0.5459337), wk = 0.0045249 k( 136) = ( 0.3888889 0.4811252 0.5459337), wk = 0.0045249 k( 137) = ( 0.3777778 0.5003702 0.5459337), wk = 0.0045249 k( 138) = ( 0.3666667 0.5196152 0.5459337), wk = 0.0045249 k( 139) = ( 0.3555556 0.5388603 0.5459337), wk = 0.0045249 k( 140) = ( 0.3444444 0.5581053 0.5459337), wk = 0.0045249 k( 141) = ( 0.3333333 0.5773503 0.5459337), wk = 0.0045249 k( 142) = ( 0.3333333 0.5773503 0.5459337), wk = 0.0045249 k( 143) = ( 0.3218391 0.5574416 0.5459337), wk = 0.0045249 k( 144) = ( 0.3103448 0.5375330 0.5459337), wk = 0.0045249 k( 145) = ( 0.2988506 0.5176244 0.5459337), wk = 0.0045249 k( 146) = ( 0.2873563 0.4977157 0.5459337), wk = 0.0045249 k( 147) = ( 0.2758621 0.4778071 0.5459337), wk = 0.0045249 k( 148) = ( 0.2643678 0.4578985 0.5459337), wk = 0.0045249 k( 149) = ( 0.2528736 0.4379899 0.5459337), wk = 0.0045249 k( 150) = ( 0.2413793 0.4180812 0.5459337), wk = 0.0045249 k( 151) = ( 0.2298851 0.3981726 0.5459337), wk = 0.0045249 k( 152) = ( 0.2183908 0.3782640 0.5459337), wk = 0.0045249 k( 153) = ( 0.2068966 0.3583553 0.5459337), wk = 0.0045249 k( 154) = ( 0.1954023 0.3384467 0.5459337), wk = 0.0045249 k( 155) = ( 0.1839080 0.3185381 0.5459337), wk = 0.0045249 k( 156) = ( 0.1724138 0.2986294 0.5459337), wk = 0.0045249 k( 157) = ( 0.1609195 0.2787208 0.5459337), wk = 0.0045249 k( 158) = ( 0.1494253 0.2588122 0.5459337), wk = 0.0045249 k( 159) = ( 0.1379310 0.2389036 0.5459337), wk = 0.0045249 k( 160) = ( 0.1264368 0.2189949 0.5459337), wk = 0.0045249 k( 161) = ( 0.1149425 0.1990863 0.5459337), wk = 0.0045249 k( 162) = ( 0.1034483 0.1791777 0.5459337), wk = 0.0045249 k( 163) = ( 0.0919540 0.1592690 0.5459337), wk = 0.0045249 k( 164) = ( 0.0804598 0.1393604 0.5459337), wk = 0.0045249 k( 165) = ( 0.0689655 0.1194518 0.5459337), wk = 0.0045249 k( 166) = ( 0.0574713 0.0995431 0.5459337), wk = 0.0045249 k( 167) = ( 0.0459770 0.0796345 0.5459337), wk = 0.0045249 k( 168) = ( 0.0344828 0.0597259 0.5459337), wk = 0.0045249 k( 169) = ( 0.0229885 0.0398173 0.5459337), wk = 0.0045249 k( 170) = ( 0.0114942 0.0199086 0.5459337), wk = 0.0045249 k( 171) = ( 0.0000000 0.0000000 0.5459337), wk = 0.0045249 k( 172) = ( 0.5000000 0.2886751 0.5459337), wk = 0.0045249 k( 173) = ( 0.5000000 0.2886751 0.5231865), wk = 0.0045249 k( 174) = ( 0.5000000 0.2886751 0.5004393), wk = 0.0045249 k( 175) = ( 0.5000000 0.2886751 0.4776920), wk = 0.0045249 k( 176) = ( 0.5000000 0.2886751 0.4549448), wk = 0.0045249 k( 177) = ( 0.5000000 0.2886751 0.4321975), wk = 0.0045249 k( 178) = ( 0.5000000 0.2886751 0.4094503), wk = 0.0045249 k( 179) = ( 0.5000000 0.2886751 0.3867031), wk = 0.0045249 k( 180) = ( 0.5000000 0.2886751 0.3639558), wk = 0.0045249 k( 181) = ( 0.5000000 0.2886751 0.3412086), wk = 0.0045249 k( 182) = ( 0.5000000 0.2886751 0.3184613), wk = 0.0045249 k( 183) = ( 0.5000000 0.2886751 0.2957141), wk = 0.0045249 k( 184) = ( 0.5000000 0.2886751 0.2729669), wk = 0.0045249 k( 185) = ( 0.5000000 0.2886751 0.2502196), wk = 0.0045249 k( 186) = ( 0.5000000 0.2886751 0.2274724), wk = 0.0045249 k( 187) = ( 0.5000000 0.2886751 0.2047252), wk = 0.0045249 k( 188) = ( 0.5000000 0.2886751 0.1819779), wk = 0.0045249 k( 189) = ( 0.5000000 0.2886751 0.1592307), wk = 0.0045249 k( 190) = ( 0.5000000 0.2886751 0.1364834), wk = 0.0045249 k( 191) = ( 0.5000000 0.2886751 0.1137362), wk = 0.0045249 k( 192) = ( 0.5000000 0.2886751 0.0909890), wk = 0.0045249 k( 193) = ( 0.5000000 0.2886751 0.0682417), wk = 0.0045249 k( 194) = ( 0.5000000 0.2886751 0.0454945), wk = 0.0045249 k( 195) = ( 0.5000000 0.2886751 0.0227472), wk = 0.0045249 k( 196) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0045249 k( 197) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0045249 k( 198) = ( 0.3333333 0.5773503 0.0227472), wk = 0.0045249 k( 199) = ( 0.3333333 0.5773503 0.0454945), wk = 0.0045249 k( 200) = ( 0.3333333 0.5773503 0.0682417), wk = 0.0045249 k( 201) = ( 0.3333333 0.5773503 0.0909890), wk = 0.0045249 k( 202) = ( 0.3333333 0.5773503 0.1137362), wk = 0.0045249 k( 203) = ( 0.3333333 0.5773503 0.1364834), wk = 0.0045249 k( 204) = ( 0.3333333 0.5773503 0.1592307), wk = 0.0045249 k( 205) = ( 0.3333333 0.5773503 0.1819779), wk = 0.0045249 k( 206) = ( 0.3333333 0.5773503 0.2047252), wk = 0.0045249 k( 207) = ( 0.3333333 0.5773503 0.2274724), wk = 0.0045249 k( 208) = ( 0.3333333 0.5773503 0.2502196), wk = 0.0045249 k( 209) = ( 0.3333333 0.5773503 0.2729669), wk = 0.0045249 k( 210) = ( 0.3333333 0.5773503 0.2957141), wk = 0.0045249 k( 211) = ( 0.3333333 0.5773503 0.3184613), wk = 0.0045249 k( 212) = ( 0.3333333 0.5773503 0.3412086), wk = 0.0045249 k( 213) = ( 0.3333333 0.5773503 0.3639558), wk = 0.0045249 k( 214) = ( 0.3333333 0.5773503 0.3867031), wk = 0.0045249 k( 215) = ( 0.3333333 0.5773503 0.4094503), wk = 0.0045249 k( 216) = ( 0.3333333 0.5773503 0.4321975), wk = 0.0045249 k( 217) = ( 0.3333333 0.5773503 0.4549448), wk = 0.0045249 k( 218) = ( 0.3333333 0.5773503 0.4776920), wk = 0.0045249 k( 219) = ( 0.3333333 0.5773503 0.5004393), wk = 0.0045249 k( 220) = ( 0.3333333 0.5773503 0.5231865), wk = 0.0045249 k( 221) = ( 0.3333333 0.5773503 0.5459337), wk = 0.0045249 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045249 k( 2) = ( 0.0192308 0.0000000 0.0000000), wk = 0.0045249 k( 3) = ( 0.0384615 0.0000000 0.0000000), wk = 0.0045249 k( 4) = ( 0.0576923 -0.0000000 0.0000000), wk = 0.0045249 k( 5) = ( 0.0769231 0.0000000 0.0000000), wk = 0.0045249 k( 6) = ( 0.0961538 -0.0000000 0.0000000), wk = 0.0045249 k( 7) = ( 0.1153846 -0.0000000 0.0000000), wk = 0.0045249 k( 8) = ( 0.1346154 0.0000000 -0.0000000), wk = 0.0045249 k( 9) = ( 0.1538461 -0.0000000 0.0000000), wk = 0.0045249 k( 10) = ( 0.1730769 -0.0000000 -0.0000000), wk = 0.0045249 k( 11) = ( 0.1923077 -0.0000000 0.0000000), wk = 0.0045249 k( 12) = ( 0.2115385 -0.0000000 0.0000000), wk = 0.0045249 k( 13) = ( 0.2307692 -0.0000000 0.0000000), wk = 0.0045249 k( 14) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0045249 k( 15) = ( 0.2692308 -0.0000000 0.0000000), wk = 0.0045249 k( 16) = ( 0.2884615 0.0000000 0.0000000), wk = 0.0045249 k( 17) = ( 0.3076923 -0.0000000 0.0000000), wk = 0.0045249 k( 18) = ( 0.3269231 -0.0000000 0.0000000), wk = 0.0045249 k( 19) = ( 0.3461538 -0.0000000 0.0000000), wk = 0.0045249 k( 20) = ( 0.3653846 -0.0000000 0.0000000), wk = 0.0045249 k( 21) = ( 0.3846154 -0.0000000 0.0000000), wk = 0.0045249 k( 22) = ( 0.4038462 -0.0000000 0.0000000), wk = 0.0045249 k( 23) = ( 0.4230769 -0.0000000 0.0000000), wk = 0.0045249 k( 24) = ( 0.4423077 -0.0000000 0.0000000), wk = 0.0045249 k( 25) = ( 0.4615385 -0.0000000 0.0000000), wk = 0.0045249 k( 26) = ( 0.4807692 -0.0000000 0.0000000), wk = 0.0045249 k( 27) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0045249 k( 28) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0045249 k( 29) = ( 0.4888889 0.0222222 0.0000000), wk = 0.0045249 k( 30) = ( 0.4777778 0.0444444 0.0000000), wk = 0.0045249 k( 31) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0045249 k( 32) = ( 0.4555556 0.0888889 -0.0000000), wk = 0.0045249 k( 33) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0045249 k( 34) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0045249 k( 35) = ( 0.4222222 0.1555556 0.0000000), wk = 0.0045249 k( 36) = ( 0.4111111 0.1777778 -0.0000000), wk = 0.0045249 k( 37) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0045249 k( 38) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0045249 k( 39) = ( 0.3777778 0.2444444 -0.0000000), wk = 0.0045249 k( 40) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0045249 k( 41) = ( 0.3555556 0.2888889 -0.0000000), wk = 0.0045249 k( 42) = ( 0.3444444 0.3111111 -0.0000000), wk = 0.0045249 k( 43) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0045249 k( 44) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0045249 k( 45) = ( 0.3218391 0.3218391 -0.0000000), wk = 0.0045249 k( 46) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0045249 k( 47) = ( 0.2988506 0.2988506 0.0000000), wk = 0.0045249 k( 48) = ( 0.2873563 0.2873563 -0.0000000), wk = 0.0045249 k( 49) = ( 0.2758621 0.2758621 0.0000000), wk = 0.0045249 k( 50) = ( 0.2643678 0.2643678 -0.0000000), wk = 0.0045249 k( 51) = ( 0.2528736 0.2528736 0.0000000), wk = 0.0045249 k( 52) = ( 0.2413793 0.2413793 0.0000000), wk = 0.0045249 k( 53) = ( 0.2298851 0.2298851 0.0000000), wk = 0.0045249 k( 54) = ( 0.2183908 0.2183908 0.0000000), wk = 0.0045249 k( 55) = ( 0.2068966 0.2068965 0.0000000), wk = 0.0045249 k( 56) = ( 0.1954023 0.1954023 0.0000000), wk = 0.0045249 k( 57) = ( 0.1839080 0.1839080 0.0000000), wk = 0.0045249 k( 58) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0045249 k( 59) = ( 0.1609195 0.1609195 -0.0000000), wk = 0.0045249 k( 60) = ( 0.1494253 0.1494253 -0.0000000), wk = 0.0045249 k( 61) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0045249 k( 62) = ( 0.1264368 0.1264368 0.0000000), wk = 0.0045249 k( 63) = ( 0.1149425 0.1149425 0.0000000), wk = 0.0045249 k( 64) = ( 0.1034483 0.1034483 0.0000000), wk = 0.0045249 k( 65) = ( 0.0919540 0.0919540 0.0000000), wk = 0.0045249 k( 66) = ( 0.0804598 0.0804598 -0.0000000), wk = 0.0045249 k( 67) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0045249 k( 68) = ( 0.0574713 0.0574713 -0.0000000), wk = 0.0045249 k( 69) = ( 0.0459770 0.0459770 0.0000000), wk = 0.0045249 k( 70) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0045249 k( 71) = ( 0.0229885 0.0229885 0.0000000), wk = 0.0045249 k( 72) = ( 0.0114942 0.0114942 0.0000000), wk = 0.0045249 k( 73) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045249 k( 74) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045249 k( 75) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0045249 k( 76) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0045249 k( 77) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0045249 k( 78) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0045249 k( 79) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0045249 k( 80) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0045249 k( 81) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0045249 k( 82) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0045249 k( 83) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0045249 k( 84) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0045249 k( 85) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0045249 k( 86) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0045249 k( 87) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0045249 k( 88) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0045249 k( 89) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0045249 k( 90) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0045249 k( 91) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0045249 k( 92) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0045249 k( 93) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0045249 k( 94) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0045249 k( 95) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0045249 k( 96) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0045249 k( 97) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0045249 k( 98) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0045249 k( 99) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0045249 k( 100) = ( 0.0192308 0.0000000 0.5000000), wk = 0.0045249 k( 101) = ( 0.0384615 0.0000000 0.5000000), wk = 0.0045249 k( 102) = ( 0.0576923 -0.0000000 0.5000000), wk = 0.0045249 k( 103) = ( 0.0769231 0.0000000 0.5000000), wk = 0.0045249 k( 104) = ( 0.0961538 -0.0000000 0.5000000), wk = 0.0045249 k( 105) = ( 0.1153846 -0.0000000 0.5000000), wk = 0.0045249 k( 106) = ( 0.1346154 0.0000000 0.5000000), wk = 0.0045249 k( 107) = ( 0.1538461 -0.0000000 0.5000000), wk = 0.0045249 k( 108) = ( 0.1730769 -0.0000000 0.5000000), wk = 0.0045249 k( 109) = ( 0.1923077 -0.0000000 0.5000000), wk = 0.0045249 k( 110) = ( 0.2115385 -0.0000000 0.5000000), wk = 0.0045249 k( 111) = ( 0.2307692 -0.0000000 0.5000000), wk = 0.0045249 k( 112) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0045249 k( 113) = ( 0.2692308 -0.0000000 0.5000000), wk = 0.0045249 k( 114) = ( 0.2884615 0.0000000 0.5000000), wk = 0.0045249 k( 115) = ( 0.3076923 -0.0000000 0.5000000), wk = 0.0045249 k( 116) = ( 0.3269231 -0.0000000 0.5000000), wk = 0.0045249 k( 117) = ( 0.3461538 -0.0000000 0.5000000), wk = 0.0045249 k( 118) = ( 0.3653846 -0.0000000 0.5000000), wk = 0.0045249 k( 119) = ( 0.3846154 -0.0000000 0.5000000), wk = 0.0045249 k( 120) = ( 0.4038462 -0.0000000 0.5000000), wk = 0.0045249 k( 121) = ( 0.4230769 -0.0000000 0.5000000), wk = 0.0045249 k( 122) = ( 0.4423077 -0.0000000 0.5000000), wk = 0.0045249 k( 123) = ( 0.4615385 -0.0000000 0.5000000), wk = 0.0045249 k( 124) = ( 0.4807692 -0.0000000 0.5000000), wk = 0.0045249 k( 125) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0045249 k( 126) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0045249 k( 127) = ( 0.4888889 0.0222222 0.5000000), wk = 0.0045249 k( 128) = ( 0.4777778 0.0444444 0.5000000), wk = 0.0045249 k( 129) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0045249 k( 130) = ( 0.4555556 0.0888889 0.5000000), wk = 0.0045249 k( 131) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0045249 k( 132) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0045249 k( 133) = ( 0.4222222 0.1555556 0.5000000), wk = 0.0045249 k( 134) = ( 0.4111111 0.1777778 0.5000000), wk = 0.0045249 k( 135) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0045249 k( 136) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0045249 k( 137) = ( 0.3777778 0.2444444 0.5000000), wk = 0.0045249 k( 138) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0045249 k( 139) = ( 0.3555556 0.2888889 0.5000000), wk = 0.0045249 k( 140) = ( 0.3444444 0.3111111 0.5000000), wk = 0.0045249 k( 141) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0045249 k( 142) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0045249 k( 143) = ( 0.3218391 0.3218391 0.5000000), wk = 0.0045249 k( 144) = ( 0.3103448 0.3103448 0.5000000), wk = 0.0045249 k( 145) = ( 0.2988506 0.2988506 0.5000000), wk = 0.0045249 k( 146) = ( 0.2873563 0.2873563 0.5000000), wk = 0.0045249 k( 147) = ( 0.2758621 0.2758621 0.5000000), wk = 0.0045249 k( 148) = ( 0.2643678 0.2643678 0.5000000), wk = 0.0045249 k( 149) = ( 0.2528736 0.2528736 0.5000000), wk = 0.0045249 k( 150) = ( 0.2413793 0.2413793 0.5000000), wk = 0.0045249 k( 151) = ( 0.2298851 0.2298851 0.5000000), wk = 0.0045249 k( 152) = ( 0.2183908 0.2183908 0.5000000), wk = 0.0045249 k( 153) = ( 0.2068966 0.2068965 0.5000000), wk = 0.0045249 k( 154) = ( 0.1954023 0.1954023 0.5000000), wk = 0.0045249 k( 155) = ( 0.1839080 0.1839080 0.5000000), wk = 0.0045249 k( 156) = ( 0.1724138 0.1724138 0.5000000), wk = 0.0045249 k( 157) = ( 0.1609195 0.1609195 0.5000000), wk = 0.0045249 k( 158) = ( 0.1494253 0.1494253 0.5000000), wk = 0.0045249 k( 159) = ( 0.1379310 0.1379310 0.5000000), wk = 0.0045249 k( 160) = ( 0.1264368 0.1264368 0.5000000), wk = 0.0045249 k( 161) = ( 0.1149425 0.1149425 0.5000000), wk = 0.0045249 k( 162) = ( 0.1034483 0.1034483 0.5000000), wk = 0.0045249 k( 163) = ( 0.0919540 0.0919540 0.5000000), wk = 0.0045249 k( 164) = ( 0.0804598 0.0804598 0.5000000), wk = 0.0045249 k( 165) = ( 0.0689655 0.0689655 0.5000000), wk = 0.0045249 k( 166) = ( 0.0574713 0.0574713 0.5000000), wk = 0.0045249 k( 167) = ( 0.0459770 0.0459770 0.5000000), wk = 0.0045249 k( 168) = ( 0.0344828 0.0344828 0.5000000), wk = 0.0045249 k( 169) = ( 0.0229885 0.0229885 0.5000000), wk = 0.0045249 k( 170) = ( 0.0114942 0.0114942 0.5000000), wk = 0.0045249 k( 171) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0045249 k( 172) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0045249 k( 173) = ( 0.5000000 -0.0000000 0.4791667), wk = 0.0045249 k( 174) = ( 0.5000000 -0.0000000 0.4583333), wk = 0.0045249 k( 175) = ( 0.5000000 -0.0000000 0.4375000), wk = 0.0045249 k( 176) = ( 0.5000000 -0.0000000 0.4166667), wk = 0.0045249 k( 177) = ( 0.5000000 -0.0000000 0.3958333), wk = 0.0045249 k( 178) = ( 0.5000000 -0.0000000 0.3750000), wk = 0.0045249 k( 179) = ( 0.5000000 -0.0000000 0.3541667), wk = 0.0045249 k( 180) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0045249 k( 181) = ( 0.5000000 -0.0000000 0.3125000), wk = 0.0045249 k( 182) = ( 0.5000000 -0.0000000 0.2916667), wk = 0.0045249 k( 183) = ( 0.5000000 -0.0000000 0.2708333), wk = 0.0045249 k( 184) = ( 0.5000000 -0.0000000 0.2500000), wk = 0.0045249 k( 185) = ( 0.5000000 -0.0000000 0.2291667), wk = 0.0045249 k( 186) = ( 0.5000000 -0.0000000 0.2083333), wk = 0.0045249 k( 187) = ( 0.5000000 -0.0000000 0.1875000), wk = 0.0045249 k( 188) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0045249 k( 189) = ( 0.5000000 -0.0000000 0.1458333), wk = 0.0045249 k( 190) = ( 0.5000000 -0.0000000 0.1250000), wk = 0.0045249 k( 191) = ( 0.5000000 -0.0000000 0.1041667), wk = 0.0045249 k( 192) = ( 0.5000000 -0.0000000 0.0833333), wk = 0.0045249 k( 193) = ( 0.5000000 -0.0000000 0.0625000), wk = 0.0045249 k( 194) = ( 0.5000000 -0.0000000 0.0416667), wk = 0.0045249 k( 195) = ( 0.5000000 -0.0000000 0.0208333), wk = 0.0045249 k( 196) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0045249 k( 197) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0045249 k( 198) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0045249 k( 199) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0045249 k( 200) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0045249 k( 201) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0045249 k( 202) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0045249 k( 203) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0045249 k( 204) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0045249 k( 205) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0045249 k( 206) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0045249 k( 207) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0045249 k( 208) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0045249 k( 209) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0045249 k( 210) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0045249 k( 211) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0045249 k( 212) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0045249 k( 213) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0045249 k( 214) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0045249 k( 215) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0045249 k( 216) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0045249 k( 217) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0045249 k( 218) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0045249 k( 219) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0045249 k( 220) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0045249 k( 221) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0045249 Dense grid: 97455 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 358, 60) NL pseudopotentials 0.64 Mb ( 179, 236) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1356) G-vector shells 0.00 Mb ( 639) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 358, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.43 Mb ( 236, 2, 60) The potential is recalculated from file : ./ZrI3.save/charge-density.dat Starting wfc are 84 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 5.1 secs Computing kpt #: 3 total cpu time spent up to now is 9.5 secs Computing kpt #: 4 total cpu time spent up to now is 12.0 secs Computing kpt #: 5 total cpu time spent up to now is 14.5 secs Computing kpt #: 6 total cpu time spent up to now is 16.1 secs Computing kpt #: 7 total cpu time spent up to now is 17.8 secs Computing kpt #: 8 total cpu time spent up to now is 19.6 secs Computing kpt #: 9 total cpu time spent up to now is 21.3 secs Computing kpt #: 10 total cpu time spent up to now is 22.9 secs Computing kpt #: 11 total cpu time spent up to now is 24.2 secs Computing kpt #: 12 total cpu time spent up to now is 25.2 secs Computing kpt #: 13 total cpu time spent up to now is 26.2 secs Computing kpt #: 14 total cpu time spent up to now is 27.4 secs Computing kpt #: 15 total cpu time spent up to now is 28.4 secs Computing kpt #: 16 total cpu time spent up to now is 29.6 secs Computing kpt #: 17 total cpu time spent up to now is 30.6 secs Computing kpt #: 18 total cpu time spent up to now is 31.7 secs Computing kpt #: 19 total cpu time spent up to now is 32.7 secs Computing kpt #: 20 total cpu time spent up to now is 33.8 secs Computing kpt #: 21 total cpu time spent up to now is 34.8 secs Computing kpt #: 22 total cpu time spent up to now is 35.9 secs Computing kpt #: 23 total cpu time spent up to now is 36.9 secs Computing kpt #: 24 total cpu time spent up to now is 37.9 secs Computing kpt #: 25 total cpu time spent up to now is 39.0 secs Computing kpt #: 26 total cpu time spent up to now is 40.0 secs Computing kpt #: 27 total cpu time spent up to now is 41.0 secs Computing kpt #: 28 total cpu time spent up to now is 42.0 secs Computing kpt #: 29 total cpu time spent up to now is 43.1 secs Computing kpt #: 30 total cpu time spent up to now is 44.1 secs Computing kpt #: 31 total cpu time spent up to now is 45.2 secs Computing kpt #: 32 total cpu time spent up to now is 46.2 secs Computing kpt #: 33 total cpu time spent up to now is 47.2 secs Computing kpt #: 34 total cpu time spent up to now is 48.3 secs Computing kpt #: 35 total cpu time spent up to now is 49.3 secs Computing kpt #: 36 total cpu time spent up to now is 50.3 secs Computing kpt #: 37 total cpu time spent up to now is 51.4 secs Computing kpt #: 38 total cpu time spent up to now is 52.4 secs Computing kpt #: 39 total cpu time spent up to now is 53.5 secs Computing kpt #: 40 total cpu time spent up to now is 54.6 secs Computing kpt #: 41 total cpu time spent up to now is 55.7 secs Computing kpt #: 42 total cpu time spent up to now is 56.8 secs Computing kpt #: 43 total cpu time spent up to now is 58.1 secs Computing kpt #: 44 total cpu time spent up to now is 59.4 secs Computing kpt #: 45 total cpu time spent up to now is 60.5 secs Computing kpt #: 46 total cpu time spent up to now is 61.5 secs Computing kpt #: 47 total cpu time spent up to now is 62.6 secs Computing kpt #: 48 total cpu time spent up to now is 63.7 secs Computing kpt #: 49 total cpu time spent up to now is 64.8 secs Computing kpt #: 50 total cpu time spent up to now is 65.8 secs Computing kpt #: 51 total cpu time spent up to now is 66.9 secs Computing kpt #: 52 total cpu time spent up to now is 68.0 secs Computing kpt #: 53 total cpu time spent up to now is 69.0 secs Computing kpt #: 54 total cpu time spent up to now is 70.1 secs Computing kpt #: 55 total cpu time spent up to now is 71.1 secs Computing kpt #: 56 total cpu time spent up to now is 72.1 secs Computing kpt #: 57 total cpu time spent up to now is 73.1 secs Computing kpt #: 58 total cpu time spent up to now is 74.2 secs Computing kpt #: 59 total cpu time spent up to now is 75.2 secs Computing kpt #: 60 total cpu time spent up to now is 76.6 secs Computing kpt #: 61 total cpu time spent up to now is 77.6 secs Computing kpt #: 62 total cpu time spent up to now is 78.8 secs Computing kpt #: 63 total cpu time spent up to now is 79.9 secs Computing kpt #: 64 total cpu time spent up to now is 81.5 secs Computing kpt #: 65 total cpu time spent up to now is 83.1 secs Computing kpt #: 66 total cpu time spent up to now is 84.7 secs Computing kpt #: 67 total cpu time spent up to now is 86.7 secs Computing kpt #: 68 total cpu time spent up to now is 88.7 secs Computing kpt #: 69 total cpu time spent up to now is 91.1 secs Computing kpt #: 70 total cpu time spent up to now is 93.6 secs Computing kpt #: 71 total cpu time spent up to now is 96.6 secs Computing kpt #: 72 total cpu time spent up to now is 98.3 secs Computing kpt #: 73 total cpu time spent up to now is 101.0 secs Computing kpt #: 74 total cpu time spent up to now is 103.5 secs Computing kpt #: 75 total cpu time spent up to now is 105.3 secs Computing kpt #: 76 total cpu time spent up to now is 107.1 secs Computing kpt #: 77 total cpu time spent up to now is 108.3 secs Computing kpt #: 78 total cpu time spent up to now is 110.6 secs Computing kpt #: 79 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 113.6 secs Computing kpt #: 80 total cpu time spent up to now is 116.6 secs Computing kpt #: 81 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 119.6 secs Computing kpt #: 82 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 122.5 secs Computing kpt #: 83 total cpu time spent up to now is 123.7 secs Computing kpt #: 84 total cpu time spent up to now is 124.7 secs Computing kpt #: 85 total cpu time spent up to now is 125.7 secs Computing kpt #: 86 total cpu time spent up to now is 126.7 secs Computing kpt #: 87 total cpu time spent up to now is 127.7 secs Computing kpt #: 88 total cpu time spent up to now is 128.8 secs Computing kpt #: 89 total cpu time spent up to now is 129.7 secs Computing kpt #: 90 total cpu time spent up to now is 130.7 secs Computing kpt #: 91 total cpu time spent up to now is 131.6 secs Computing kpt #: 92 total cpu time spent up to now is 132.5 secs Computing kpt #: 93 total cpu time spent up to now is 133.5 secs Computing kpt #: 94 total cpu time spent up to now is 134.4 secs Computing kpt #: 95 total cpu time spent up to now is 135.3 secs Computing kpt #: 96 total cpu time spent up to now is 136.2 secs Computing kpt #: 97 total cpu time spent up to now is 137.1 secs Computing kpt #: 98 total cpu time spent up to now is 138.0 secs Computing kpt #: 99 total cpu time spent up to now is 138.9 secs Computing kpt #: 100 total cpu time spent up to now is 139.7 secs Computing kpt #: 101 total cpu time spent up to now is 140.6 secs Computing kpt #: 102 total cpu time spent up to now is 141.5 secs Computing kpt #: 103 total cpu time spent up to now is 142.5 secs Computing kpt #: 104 total cpu time spent up to now is 143.4 secs Computing kpt #: 105 total cpu time spent up to now is 144.4 secs Computing kpt #: 106 total cpu time spent up to now is 145.3 secs Computing kpt #: 107 total cpu time spent up to now is 146.2 secs Computing kpt #: 108 total cpu time spent up to now is 147.2 secs Computing kpt #: 109 total cpu time spent up to now is 148.1 secs Computing kpt #: 110 total cpu time spent up to now is 149.0 secs Computing kpt #: 111 total cpu time spent up to now is 150.0 secs Computing kpt #: 112 total cpu time spent up to now is 150.9 secs Computing kpt #: 113 total cpu time spent up to now is 151.9 secs Computing kpt #: 114 total cpu time spent up to now is 152.8 secs Computing kpt #: 115 total cpu time spent up to now is 153.8 secs Computing kpt #: 116 total cpu time spent up to now is 154.7 secs Computing kpt #: 117 total cpu time spent up to now is 155.7 secs Computing kpt #: 118 total cpu time spent up to now is 156.6 secs Computing kpt #: 119 total cpu time spent up to now is 157.6 secs Computing kpt #: 120 total cpu time spent up to now is 158.5 secs Computing kpt #: 121 total cpu time spent up to now is 159.5 secs Computing kpt #: 122 total cpu time spent up to now is 160.5 secs Computing kpt #: 123 total cpu time spent up to now is 161.4 secs Computing kpt #: 124 total cpu time spent up to now is 162.4 secs Computing kpt #: 125 total cpu time spent up to now is 163.4 secs Computing kpt #: 126 total cpu time spent up to now is 164.3 secs Computing kpt #: 127 total cpu time spent up to now is 165.3 secs Computing kpt #: 128 total cpu time spent up to now is 166.3 secs Computing kpt #: 129 total cpu time spent up to now is 167.2 secs Computing kpt #: 130 total cpu time spent up to now is 168.2 secs Computing kpt #: 131 total cpu time spent up to now is 169.2 secs Computing kpt #: 132 total cpu time spent up to now is 170.1 secs Computing kpt #: 133 total cpu time spent up to now is 171.1 secs Computing kpt #: 134 total cpu time spent up to now is 172.1 secs Computing kpt #: 135 total cpu time spent up to now is 173.0 secs Computing kpt #: 136 total cpu time spent up to now is 174.0 secs Computing kpt #: 137 total cpu time spent up to now is 175.0 secs Computing kpt #: 138 total cpu time spent up to now is 176.0 secs Computing kpt #: 139 total cpu time spent up to now is 176.9 secs Computing kpt #: 140 total cpu time spent up to now is 177.9 secs Computing kpt #: 141 total cpu time spent up to now is 178.9 secs Computing kpt #: 142 total cpu time spent up to now is 179.8 secs Computing kpt #: 143 total cpu time spent up to now is 180.7 secs Computing kpt #: 144 total cpu time spent up to now is 181.7 secs Computing kpt #: 145 total cpu time spent up to now is 182.7 secs Computing kpt #: 146 total cpu time spent up to now is 183.6 secs Computing kpt #: 147 total cpu time spent up to now is 184.6 secs Computing kpt #: 148 total cpu time spent up to now is 185.5 secs Computing kpt #: 149 total cpu time spent up to now is 186.5 secs Computing kpt #: 150 total cpu time spent up to now is 187.4 secs Computing kpt #: 151 total cpu time spent up to now is 188.4 secs Computing kpt #: 152 total cpu time spent up to now is 189.3 secs Computing kpt #: 153 total cpu time spent up to now is 190.3 secs Computing kpt #: 154 total cpu time spent up to now is 191.2 secs Computing kpt #: 155 total cpu time spent up to now is 192.2 secs Computing kpt #: 156 total cpu time spent up to now is 193.1 secs Computing kpt #: 157 total cpu time spent up to now is 194.1 secs Computing kpt #: 158 total cpu time spent up to now is 195.0 secs Computing kpt #: 159 total cpu time spent up to now is 195.9 secs Computing kpt #: 160 total cpu time spent up to now is 196.9 secs Computing kpt #: 161 total cpu time spent up to now is 197.8 secs Computing kpt #: 162 total cpu time spent up to now is 198.7 secs Computing kpt #: 163 total cpu time spent up to now is 199.7 secs Computing kpt #: 164 total cpu time spent up to now is 200.6 secs Computing kpt #: 165 total cpu time spent up to now is 201.5 secs Computing kpt #: 166 total cpu time spent up to now is 202.4 secs Computing kpt #: 167 total cpu time spent up to now is 203.3 secs Computing kpt #: 168 total cpu time spent up to now is 204.2 secs Computing kpt #: 169 total cpu time spent up to now is 205.1 secs Computing kpt #: 170 total cpu time spent up to now is 206.0 secs Computing kpt #: 171 total cpu time spent up to now is 206.9 secs Computing kpt #: 172 total cpu time spent up to now is 207.9 secs Computing kpt #: 173 total cpu time spent up to now is 208.8 secs Computing kpt #: 174 total cpu time spent up to now is 209.9 secs Computing kpt #: 175 total cpu time spent up to now is 210.8 secs Computing kpt #: 176 total cpu time spent up to now is 211.8 secs Computing kpt #: 177 total cpu time spent up to now is 212.8 secs Computing kpt #: 178 total cpu time spent up to now is 213.8 secs Computing kpt #: 179 total cpu time spent up to now is 214.9 secs Computing kpt #: 180 total cpu time spent up to now is 215.9 secs Computing kpt #: 181 total cpu time spent up to now is 216.9 secs Computing kpt #: 182 total cpu time spent up to now is 218.0 secs Computing kpt #: 183 total cpu time spent up to now is 219.1 secs Computing kpt #: 184 total cpu time spent up to now is 220.3 secs Computing kpt #: 185 total cpu time spent up to now is 221.6 secs Computing kpt #: 186 total cpu time spent up to now is 222.7 secs Computing kpt #: 187 total cpu time spent up to now is 223.8 secs Computing kpt #: 188 total cpu time spent up to now is 224.8 secs Computing kpt #: 189 total cpu time spent up to now is 225.9 secs Computing kpt #: 190 total cpu time spent up to now is 226.9 secs Computing kpt #: 191 total cpu time spent up to now is 227.9 secs Computing kpt #: 192 total cpu time spent up to now is 229.0 secs Computing kpt #: 193 total cpu time spent up to now is 230.0 secs Computing kpt #: 194 total cpu time spent up to now is 231.0 secs Computing kpt #: 195 total cpu time spent up to now is 232.0 secs Computing kpt #: 196 total cpu time spent up to now is 233.0 secs Computing kpt #: 197 total cpu time spent up to now is 234.2 secs Computing kpt #: 198 total cpu time spent up to now is 235.4 secs Computing kpt #: 199 total cpu time spent up to now is 236.5 secs Computing kpt #: 200 total cpu time spent up to now is 237.7 secs Computing kpt #: 201 total cpu time spent up to now is 239.0 secs Computing kpt #: 202 total cpu time spent up to now is 240.2 secs Computing kpt #: 203 total cpu time spent up to now is 241.5 secs Computing kpt #: 204 total cpu time spent up to now is 242.7 secs Computing kpt #: 205 total cpu time spent up to now is 243.8 secs Computing kpt #: 206 total cpu time spent up to now is 244.9 secs Computing kpt #: 207 total cpu time spent up to now is 246.2 secs Computing kpt #: 208 total cpu time spent up to now is 247.5 secs Computing kpt #: 209 total cpu time spent up to now is 248.7 secs Computing kpt #: 210 total cpu time spent up to now is 249.8 secs Computing kpt #: 211 total cpu time spent up to now is 250.8 secs Computing kpt #: 212 total cpu time spent up to now is 251.9 secs Computing kpt #: 213 total cpu time spent up to now is 252.9 secs Computing kpt #: 214 total cpu time spent up to now is 253.9 secs Computing kpt #: 215 total cpu time spent up to now is 254.8 secs Computing kpt #: 216 total cpu time spent up to now is 255.8 secs Computing kpt #: 217 total cpu time spent up to now is 256.7 secs Computing kpt #: 218 total cpu time spent up to now is 257.7 secs Computing kpt #: 219 total cpu time spent up to now is 258.6 secs Computing kpt #: 220 total cpu time spent up to now is 259.6 secs Computing kpt #: 221 total cpu time spent up to now is 260.5 secs ethr = 2.00E-08, avg # of iterations = 24.1 total cpu time spent up to now is 260.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 12149 PWs) bands (ev): -8.9306 -8.9306 -8.1558 -8.1558 -8.1551 -8.1551 -8.1105 -8.1105 -8.0679 -8.0679 -8.0571 -8.0571 -0.5177 -0.5177 -0.4287 -0.4287 -0.0220 -0.0220 0.4467 0.4467 0.8424 0.8424 0.8565 0.8565 1.2238 1.2238 1.3206 1.3206 1.5585 1.5585 1.6159 1.6159 1.7726 1.7726 1.8347 1.8347 1.8854 1.8854 2.2177 2.2177 2.4722 2.4722 2.5140 2.5140 3.6517 3.6517 3.7255 3.7255 4.0412 4.0412 5.9096 5.9096 6.0457 6.0457 6.0696 6.0696 6.0786 6.0786 6.8435 6.8435 k = 0.0192 0.0111-0.0000 ( 12159 PWs) bands (ev): -8.9301 -8.9301 -8.1562 -8.1562 -8.1555 -8.1555 -8.1101 -8.1101 -8.0682 -8.0682 -8.0573 -8.0573 -0.5171 -0.5171 -0.4279 -0.4279 -0.0214 -0.0214 0.4465 0.4465 0.8419 0.8419 0.8573 0.8573 1.2247 1.2247 1.3208 1.3208 1.5584 1.5584 1.6162 1.6162 1.7693 1.7693 1.8365 1.8365 1.8849 1.8849 2.2177 2.2177 2.4676 2.4676 2.5192 2.5192 3.6471 3.6471 3.7231 3.7231 4.0423 4.0423 5.9089 5.9089 6.0450 6.0450 6.0695 6.0695 6.0784 6.0784 6.8451 6.8451 k = 0.0385 0.0222-0.0000 ( 12167 PWs) bands (ev): -8.9284 -8.9284 -8.1572 -8.1572 -8.1566 -8.1566 -8.1089 -8.1089 -8.0689 -8.0689 -8.0581 -8.0581 -0.5152 -0.5152 -0.4252 -0.4252 -0.0197 -0.0197 0.4460 0.4460 0.8402 0.8402 0.8599 0.8599 1.2273 1.2273 1.3212 1.3212 1.5582 1.5582 1.6173 1.6173 1.7603 1.7603 1.8409 1.8409 1.8837 1.8837 2.2175 2.2175 2.4567 2.4567 2.5318 2.5318 3.6332 3.6332 3.7164 3.7164 4.0451 4.0451 5.9070 5.9070 6.0429 6.0429 6.0693 6.0693 6.0780 6.0780 6.8493 6.8493 k = 0.0577 0.0333-0.0000 ( 12155 PWs) bands (ev): -8.9255 -8.9255 -8.1588 -8.1588 -8.1584 -8.1584 -8.1071 -8.1071 -8.0702 -8.0702 -8.0591 -8.0591 -0.5122 -0.5122 -0.4208 -0.4208 -0.0169 -0.0169 0.4453 0.4453 0.8371 0.8371 0.8641 0.8641 1.2314 1.2314 1.3220 1.3220 1.5574 1.5574 1.6195 1.6195 1.7471 1.7471 1.8467 1.8467 1.8818 1.8818 2.2172 2.2172 2.4421 2.4421 2.5490 2.5490 3.6102 3.6102 3.7064 3.7064 4.0491 4.0491 5.9035 5.9035 6.0394 6.0394 6.0688 6.0688 6.0773 6.0773 6.8551 6.8551 k = 0.0769 0.0444-0.0000 ( 12151 PWs) bands (ev): -8.9216 -8.9216 -8.1610 -8.1610 -8.1607 -8.1607 -8.1050 -8.1050 -8.0723 -8.0723 -8.0601 -8.0601 -0.5079 -0.5079 -0.4147 -0.4147 -0.0130 -0.0130 0.4448 0.4448 0.8329 0.8329 0.8697 0.8697 1.2368 1.2368 1.3233 1.3233 1.5560 1.5560 1.6231 1.6231 1.7307 1.7307 1.8527 1.8527 1.8794 1.8794 2.2166 2.2166 2.4248 2.4248 2.5699 2.5699 3.5787 3.5787 3.6941 3.6941 4.0534 4.0534 5.8982 5.8982 6.0346 6.0346 6.0682 6.0682 6.0765 6.0765 6.8612 6.8612 k = 0.0962 0.0555-0.0000 ( 12149 PWs) bands (ev): -8.9166 -8.9166 -8.1643 -8.1643 -8.1630 -8.1630 -8.1029 -8.1029 -8.0752 -8.0752 -8.0607 -8.0607 -0.5027 -0.5027 -0.4069 -0.4069 -0.0080 -0.0080 0.4448 0.4448 0.8274 0.8274 0.8762 0.8762 1.2430 1.2430 1.3251 1.3251 1.5537 1.5537 1.6283 1.6283 1.7117 1.7117 1.8587 1.8587 1.8768 1.8768 2.2154 2.2154 2.4051 2.4051 2.5941 2.5941 3.5402 3.5402 3.6798 3.6798 4.0573 4.0573 5.8908 5.8908 6.0286 6.0286 6.0674 6.0674 6.0756 6.0756 6.8670 6.8670 k = 0.1154 0.0666-0.0000 ( 12163 PWs) bands (ev): -8.9105 -8.9105 -8.1684 -8.1684 -8.1653 -8.1653 -8.1011 -8.1011 -8.0789 -8.0789 -8.0609 -8.0609 -0.4965 -0.4965 -0.3975 -0.3975 -0.0019 -0.0019 0.4457 0.4457 0.8210 0.8210 0.8833 0.8833 1.2494 1.2494 1.3277 1.3277 1.5506 1.5506 1.6351 1.6351 1.6906 1.6906 1.8641 1.8641 1.8744 1.8744 2.2131 2.2131 2.3836 2.3836 2.6214 2.6214 3.4963 3.4963 3.6637 3.6637 4.0603 4.0603 5.8808 5.8808 6.0219 6.0219 6.0664 6.0664 6.0747 6.0747 6.8722 6.8722 k = 0.1346 0.0777-0.0000 ( 12165 PWs) bands (ev): -8.9033 -8.9033 -8.1736 -8.1736 -8.1677 -8.1677 -8.0997 -8.0997 -8.0831 -8.0831 -8.0604 -8.0604 -0.4894 -0.4894 -0.3864 -0.3864 0.0054 0.0054 0.4478 0.4478 0.8138 0.8138 0.8905 0.8905 1.2550 1.2550 1.3316 1.3316 1.5466 1.5466 1.6435 1.6435 1.6681 1.6681 1.8663 1.8663 1.8747 1.8747 2.2086 2.2086 2.3618 2.3618 2.6512 2.6512 3.4485 3.4485 3.6459 3.6459 4.0620 4.0620 5.8677 5.8677 6.0147 6.0147 6.0653 6.0653 6.0737 6.0737 6.8769 6.8769 k = 0.1538 0.0888-0.0000 ( 12163 PWs) bands (ev): -8.8952 -8.8952 -8.1799 -8.1799 -8.1699 -8.1699 -8.0992 -8.0992 -8.0876 -8.0876 -8.0591 -8.0591 -0.4818 -0.4818 -0.3739 -0.3739 0.0138 0.0138 0.4514 0.4514 0.8058 0.8058 0.8974 0.8974 1.2590 1.2590 1.3370 1.3370 1.5419 1.5419 1.6443 1.6443 1.6532 1.6532 1.8628 1.8628 1.8803 1.8803 2.1998 2.1998 2.3420 2.3420 2.6831 2.6831 3.3983 3.3983 3.6268 3.6268 4.0624 4.0624 5.8511 5.8511 6.0074 6.0074 6.0640 6.0640 6.0727 6.0727 6.8811 6.8811 k = 0.1731 0.0999-0.0000 ( 12161 PWs) bands (ev): -8.8861 -8.8861 -8.1873 -8.1873 -8.1720 -8.1720 -8.0995 -8.0995 -8.0920 -8.0920 -8.0572 -8.0572 -0.4737 -0.4737 -0.3598 -0.3598 0.0236 0.0236 0.4568 0.4568 0.7973 0.7973 0.9040 0.9040 1.2605 1.2605 1.3443 1.3443 1.5363 1.5363 1.6207 1.6207 1.6633 1.6633 1.8566 1.8566 1.8883 1.8883 2.1838 2.1838 2.3279 2.3279 2.7163 2.7163 3.3470 3.3470 3.6064 3.6064 4.0613 4.0613 5.8308 5.8308 6.0004 6.0004 6.0626 6.0626 6.0716 6.0716 6.8847 6.8847 k = 0.1923 0.1110-0.0000 ( 12167 PWs) bands (ev): -8.8761 -8.8761 -8.1959 -8.1959 -8.1738 -8.1738 -8.1011 -8.1011 -8.0961 -8.0961 -8.0547 -8.0547 -0.4654 -0.4654 -0.3444 -0.3444 0.0349 0.0349 0.4641 0.4641 0.7884 0.7884 0.9099 0.9099 1.2592 1.2592 1.3533 1.3533 1.5297 1.5297 1.5979 1.5979 1.6736 1.6736 1.8481 1.8481 1.8985 1.8985 2.1585 2.1585 2.3219 2.3219 2.7501 2.7501 3.2962 3.2962 3.5852 3.5852 4.0589 4.0589 5.8069 5.8069 5.9939 5.9939 6.0610 6.0610 6.0704 6.0704 6.8877 6.8877 k = 0.2115 0.1221-0.0000 ( 12177 PWs) bands (ev): -8.8652 -8.8652 -8.2058 -8.2058 -8.1754 -8.1754 -8.1040 -8.1040 -8.0992 -8.0992 -8.0517 -8.0517 -0.4571 -0.4571 -0.3278 -0.3278 0.0477 0.0477 0.4732 0.4732 0.7794 0.7794 0.9153 0.9153 1.2548 1.2548 1.3635 1.3635 1.5210 1.5210 1.5776 1.5776 1.6834 1.6834 1.8371 1.8371 1.9108 1.9108 2.1248 2.1248 2.3239 2.3239 2.7836 2.7836 3.2471 3.2471 3.5633 3.5633 4.0553 4.0553 5.7796 5.7796 5.9878 5.9878 6.0594 6.0594 6.0691 6.0691 6.8901 6.8901 k = 0.2308 0.1332-0.0000 ( 12177 PWs) bands (ev): -8.8536 -8.8536 -8.2168 -8.2168 -8.1768 -8.1768 -8.1077 -8.1077 -8.1019 -8.1019 -8.0484 -8.0484 -0.4491 -0.4491 -0.3100 -0.3100 0.0624 0.0624 0.4839 0.4839 0.7702 0.7702 0.9201 0.9201 1.2477 1.2477 1.3743 1.3743 1.5090 1.5090 1.5615 1.5615 1.6922 1.6922 1.8234 1.8234 1.9251 1.9251 2.0852 2.0852 2.3323 2.3323 2.8155 2.8155 3.2015 3.2015 3.5411 3.5411 4.0505 4.0505 5.7493 5.7493 5.9821 5.9821 6.0577 6.0577 6.0677 6.0677 6.8921 6.8921 k = 0.2500 0.1443-0.0000 ( 12183 PWs) bands (ev): -8.8413 -8.8413 -8.2289 -8.2289 -8.1779 -8.1779 -8.1114 -8.1114 -8.1046 -8.1046 -8.0449 -8.0449 -0.4415 -0.4415 -0.2913 -0.2913 0.0791 0.0791 0.4961 0.4961 0.7612 0.7612 0.9244 0.9244 1.2379 1.2379 1.3853 1.3853 1.4937 1.4937 1.5503 1.5503 1.6998 1.6998 1.8069 1.8069 1.9394 1.9394 2.0434 2.0434 2.3456 2.3456 2.8441 2.8441 3.1613 3.1613 3.5189 3.5189 4.0447 4.0447 5.7164 5.7164 5.9768 5.9768 6.0559 6.0559 6.0662 6.0662 6.8935 6.8935 k = 0.2692 0.1554-0.0000 ( 12165 PWs) bands (ev): -8.8283 -8.8283 -8.2419 -8.2419 -8.1787 -8.1787 -8.1149 -8.1149 -8.1075 -8.1075 -8.0413 -8.0413 -0.4347 -0.4347 -0.2718 -0.2718 0.0978 0.0978 0.5092 0.5092 0.7525 0.7525 0.9284 0.9284 1.2258 1.2258 1.3960 1.3960 1.4765 1.4765 1.5427 1.5427 1.7059 1.7059 1.7881 1.7881 1.9444 1.9444 2.0101 2.0101 2.3626 2.3626 2.8667 2.8667 3.1295 3.1295 3.4969 3.4969 4.0382 4.0382 5.6816 5.6816 5.9719 5.9719 6.0541 6.0541 6.0647 6.0647 6.8946 6.8946 k = 0.2885 0.1665-0.0000 ( 12169 PWs) bands (ev): -8.8149 -8.8149 -8.2558 -8.2558 -8.1792 -8.1792 -8.1182 -8.1182 -8.1106 -8.1106 -8.0378 -8.0378 -0.4286 -0.4286 -0.2518 -0.2518 0.1187 0.1187 0.5229 0.5229 0.7443 0.7443 0.9323 0.9323 1.2120 1.2120 1.4059 1.4059 1.4592 1.4592 1.5372 1.5372 1.7101 1.7101 1.7672 1.7672 1.9178 1.9178 2.0085 2.0085 2.3825 2.3825 2.8798 2.8798 3.1096 3.1096 3.4754 3.4754 4.0310 4.0310 5.6455 5.6455 5.9673 5.9673 6.0524 6.0524 6.0631 6.0631 6.8953 6.8953 k = 0.3077 0.1776-0.0000 ( 12165 PWs) bands (ev): -8.8012 -8.8012 -8.2702 -8.2702 -8.1795 -8.1795 -8.1212 -8.1212 -8.1138 -8.1138 -8.0344 -8.0344 -0.4233 -0.4233 -0.2315 -0.2315 0.1416 0.1416 0.5363 0.5363 0.7367 0.7367 0.9362 0.9362 1.1973 1.1973 1.4146 1.4146 1.4429 1.4429 1.5326 1.5326 1.7116 1.7116 1.7455 1.7455 1.8731 1.8731 2.0258 2.0258 2.4043 2.4043 2.8809 2.8809 3.1041 3.1041 3.4546 3.4546 4.0233 4.0233 5.6087 5.6087 5.9629 5.9629 6.0506 6.0506 6.0616 6.0616 6.8958 6.8958 k = 0.3269 0.1887-0.0000 ( 12181 PWs) bands (ev): -8.7873 -8.7873 -8.2849 -8.2849 -8.1795 -8.1795 -8.1238 -8.1238 -8.1170 -8.1170 -8.0312 -8.0312 -0.4190 -0.4190 -0.2112 -0.2112 0.1664 0.1664 0.5488 0.5488 0.7301 0.7301 0.9402 0.9402 1.1826 1.1826 1.4181 1.4181 1.4317 1.4317 1.5281 1.5281 1.7066 1.7066 1.7261 1.7261 1.8270 1.8270 2.0473 2.0473 2.4275 2.4275 2.8712 2.8712 3.1118 3.1118 3.4345 3.4345 4.0155 4.0155 5.5721 5.5721 5.9588 5.9588 6.0489 6.0489 6.0601 6.0601 6.8961 6.8961 k = 0.3462 0.1999-0.0000 ( 12183 PWs) bands (ev): -8.7734 -8.7734 -8.2997 -8.2997 -8.1792 -8.1792 -8.1262 -8.1262 -8.1203 -8.1203 -8.0282 -8.0282 -0.4155 -0.4155 -0.1913 -0.1913 0.1926 0.1926 0.5597 0.5597 0.7245 0.7245 0.9443 0.9443 1.1692 1.1692 1.4073 1.4073 1.4344 1.4344 1.5230 1.5230 1.6894 1.6894 1.7113 1.7113 1.7878 1.7878 2.0694 2.0694 2.4512 2.4512 2.8550 2.8550 3.1281 3.1281 3.4154 3.4154 4.0076 4.0076 5.5364 5.5364 5.9550 5.9550 6.0473 6.0473 6.0586 6.0586 6.8962 6.8962 k = 0.3654 0.2110-0.0000 ( 12178 PWs) bands (ev): -8.7597 -8.7597 -8.3143 -8.3143 -8.1787 -8.1787 -8.1283 -8.1283 -8.1235 -8.1235 -8.0255 -8.0255 -0.4128 -0.4128 -0.1721 -0.1721 0.2197 0.2197 0.5684 0.5684 0.7201 0.7201 0.9482 0.9482 1.1587 1.1587 1.3925 1.3925 1.4402 1.4402 1.5166 1.5166 1.6676 1.6676 1.6876 1.6876 1.7651 1.7651 2.0906 2.0906 2.4747 2.4747 2.8367 2.8367 3.1487 3.1487 3.3972 3.3972 3.9999 3.9999 5.5023 5.5023 5.9516 5.9516 6.0458 6.0458 6.0572 6.0572 6.8962 6.8962 k = 0.3846 0.2221-0.0000 ( 12178 PWs) bands (ev): -8.7466 -8.7466 -8.3283 -8.3283 -8.1781 -8.1781 -8.1300 -8.1300 -8.1266 -8.1266 -8.0231 -8.0231 -0.4107 -0.4107 -0.1540 -0.1540 0.2470 0.2470 0.5745 0.5745 0.7167 0.7167 0.9515 0.9515 1.1523 1.1523 1.3768 1.3768 1.4453 1.4453 1.5081 1.5081 1.6449 1.6449 1.6557 1.6557 1.7571 1.7571 2.1101 2.1101 2.4971 2.4971 2.8188 2.8188 3.1708 3.1708 3.3800 3.3800 3.9927 3.9927 5.4708 5.4708 5.9485 5.9485 6.0444 6.0444 6.0560 6.0560 6.8961 6.8961 k = 0.4038 0.2332-0.0000 ( 12172 PWs) bands (ev): -8.7344 -8.7344 -8.3413 -8.3413 -8.1773 -8.1773 -8.1316 -8.1316 -8.1295 -8.1295 -8.0210 -8.0210 -0.4092 -0.4092 -0.1376 -0.1376 0.2735 0.2735 0.5782 0.5782 0.7142 0.7142 0.9536 0.9536 1.1512 1.1512 1.3601 1.3601 1.4495 1.4495 1.4969 1.4969 1.6164 1.6164 1.6325 1.6325 1.7552 1.7552 2.1273 2.1273 2.5178 2.5178 2.8028 2.8028 3.1929 3.1929 3.3636 3.3636 3.9861 3.9861 5.4424 5.4424 5.9458 5.9458 6.0432 6.0432 6.0549 6.0549 6.8960 6.8960 k = 0.4231 0.2443-0.0000 ( 12170 PWs) bands (ev): -8.7235 -8.7235 -8.3530 -8.3530 -8.1765 -8.1765 -8.1328 -8.1328 -8.1320 -8.1320 -8.0193 -8.0193 -0.4082 -0.4082 -0.1233 -0.1233 0.2981 0.2981 0.5797 0.5797 0.7122 0.7122 0.9543 0.9543 1.1560 1.1560 1.3421 1.3421 1.4526 1.4526 1.4827 1.4827 1.5887 1.5887 1.6178 1.6178 1.7552 1.7552 2.1418 2.1418 2.5358 2.5358 2.7894 2.7894 3.2140 3.2140 3.3480 3.3480 3.9804 3.9804 5.4180 5.4180 5.9435 5.9435 6.0422 6.0422 6.0540 6.0540 6.8959 6.8959 k = 0.4423 0.2554-0.0000 ( 12168 PWs) bands (ev): -8.7143 -8.7143 -8.3628 -8.3628 -8.1757 -8.1757 -8.1342 -8.1342 -8.1337 -8.1337 -8.0179 -8.0179 -0.4075 -0.4075 -0.1115 -0.1115 0.3195 0.3195 0.5799 0.5799 0.7105 0.7105 0.9538 0.9538 1.1660 1.1660 1.3233 1.3233 1.4545 1.4545 1.4670 1.4670 1.5680 1.5680 1.6076 1.6076 1.7559 1.7559 2.1533 2.1533 2.5506 2.5506 2.7789 2.7789 3.2339 3.2339 3.3330 3.3330 3.9757 3.9757 5.3983 5.3983 5.9418 5.9418 6.0414 6.0414 6.0533 6.0533 6.8958 6.8958 k = 0.4615 0.2665-0.0000 ( 12168 PWs) bands (ev): -8.7073 -8.7073 -8.3703 -8.3703 -8.1750 -8.1750 -8.1359 -8.1359 -8.1344 -8.1344 -8.0169 -8.0169 -0.4071 -0.4071 -0.1028 -0.1028 0.3362 0.3362 0.5794 0.5794 0.7091 0.7091 0.9528 0.9528 1.1793 1.1793 1.3046 1.3046 1.4518 1.4518 1.4563 1.4563 1.5544 1.5544 1.6009 1.6009 1.7567 1.7567 2.1617 2.1617 2.5615 2.5615 2.7715 2.7715 3.2522 3.2522 3.3183 3.3183 3.9723 3.9723 5.3838 5.3838 5.9405 5.9405 6.0408 6.0408 6.0527 6.0527 6.8957 6.8957 k = 0.4808 0.2776-0.0000 ( 12160 PWs) bands (ev): -8.7029 -8.7029 -8.3750 -8.3750 -8.1745 -8.1745 -8.1369 -8.1369 -8.1349 -8.1349 -8.0163 -8.0163 -0.4069 -0.4069 -0.0974 -0.0974 0.3469 0.3469 0.5787 0.5787 0.7081 0.7081 0.9519 0.9519 1.1921 1.1921 1.2890 1.2890 1.4418 1.4418 1.4566 1.4566 1.5469 1.5469 1.5972 1.5972 1.7572 1.7572 2.1667 2.1667 2.5682 2.5682 2.7671 2.7671 3.2687 3.2687 3.3041 3.3041 3.9701 3.9701 5.3749 5.3749 5.9397 5.9397 6.0404 6.0404 6.0524 6.0524 6.8956 6.8956 k = 0.5000 0.2887-0.0000 ( 12158 PWs) bands (ev): -8.7014 -8.7014 -8.3766 -8.3766 -8.1744 -8.1744 -8.1373 -8.1373 -8.1350 -8.1350 -8.0161 -8.0161 -0.4068 -0.4068 -0.0955 -0.0955 0.3506 0.3506 0.5785 0.5785 0.7077 0.7077 0.9516 0.9516 1.1979 1.1979 1.2823 1.2823 1.4381 1.4381 1.4567 1.4567 1.5446 1.5446 1.5960 1.5960 1.7574 1.7574 2.1684 2.1684 2.5704 2.5704 2.7656 2.7656 3.2789 3.2789 3.2947 3.2947 3.9694 3.9694 5.3719 5.3719 5.9394 5.9394 6.0403 6.0403 6.0523 6.0523 6.8956 6.8956 k = 0.5000 0.2887-0.0000 ( 12158 PWs) bands (ev): -8.7014 -8.7014 -8.3766 -8.3766 -8.1744 -8.1744 -8.1373 -8.1373 -8.1350 -8.1350 -8.0161 -8.0161 -0.4068 -0.4068 -0.0955 -0.0955 0.3506 0.3506 0.5785 0.5785 0.7077 0.7077 0.9516 0.9516 1.1979 1.1979 1.2823 1.2823 1.4381 1.4381 1.4567 1.4567 1.5446 1.5446 1.5960 1.5960 1.7574 1.7574 2.1684 2.1684 2.5704 2.5704 2.7656 2.7656 3.2789 3.2789 3.2947 3.2947 3.9694 3.9694 5.3719 5.3719 5.9394 5.9394 6.0403 6.0403 6.0523 6.0523 6.8956 6.8956 k = 0.4889 0.3079-0.0000 ( 12162 PWs) bands (ev): -8.7010 -8.7010 -8.3763 -8.3763 -8.1769 -8.1769 -8.1372 -8.1372 -8.1333 -8.1333 -8.0161 -8.0161 -0.4051 -0.4051 -0.0950 -0.0950 0.3494 0.3494 0.5793 0.5793 0.7076 0.7076 0.9510 0.9510 1.1891 1.1891 1.2788 1.2788 1.4424 1.4424 1.4588 1.4588 1.5368 1.5368 1.6096 1.6096 1.7587 1.7587 2.1680 2.1680 2.5705 2.5705 2.7640 2.7640 3.2798 3.2798 3.2929 3.2929 3.9689 3.9689 5.3732 5.3732 5.9376 5.9376 6.0402 6.0402 6.0519 6.0519 6.8989 6.8989 k = 0.4778 0.3272-0.0000 ( 12152 PWs) bands (ev): -8.6999 -8.6999 -8.3756 -8.3756 -8.1834 -8.1834 -8.1368 -8.1368 -8.1292 -8.1292 -8.0161 -8.0161 -0.3999 -0.3999 -0.0935 -0.0935 0.3459 0.3459 0.5818 0.5818 0.7072 0.7072 0.9491 0.9491 1.1661 1.1661 1.2693 1.2693 1.4450 1.4450 1.4651 1.4651 1.5347 1.5347 1.6348 1.6348 1.7632 1.7632 2.1669 2.1669 2.5707 2.5707 2.7592 2.7592 3.2807 3.2807 3.2893 3.2893 3.9675 3.9675 5.3770 5.3770 5.9319 5.9319 6.0399 6.0399 6.0507 6.0507 6.9089 6.9089 k = 0.4667 0.3464-0.0000 ( 12160 PWs) bands (ev): -8.6981 -8.6981 -8.3744 -8.3744 -8.1924 -8.1924 -8.1363 -8.1363 -8.1242 -8.1242 -8.0160 -8.0160 -0.3914 -0.3914 -0.0909 -0.0909 0.3404 0.3404 0.5857 0.5857 0.7067 0.7067 0.9456 0.9456 1.1350 1.1350 1.2557 1.2557 1.4289 1.4289 1.4809 1.4809 1.5527 1.5527 1.6604 1.6604 1.7717 1.7717 2.1651 2.1651 2.5711 2.5711 2.7515 2.7515 3.2737 3.2737 3.2921 3.2921 3.9652 3.9652 5.3833 5.3833 5.9224 5.9224 6.0393 6.0393 6.0491 6.0491 6.9252 6.9252 k = 0.4556 0.3657-0.0000 ( 12160 PWs) bands (ev): -8.6957 -8.6957 -8.3727 -8.3727 -8.2028 -8.2028 -8.1355 -8.1355 -8.1193 -8.1193 -8.0159 -8.0159 -0.3799 -0.3799 -0.0875 -0.0875 0.3332 0.3332 0.5908 0.5908 0.7058 0.7058 0.9396 0.9396 1.1011 1.1011 1.2398 1.2398 1.4037 1.4037 1.5008 1.5008 1.5823 1.5823 1.6823 1.6823 1.7856 1.7856 2.1626 2.1626 2.5718 2.5718 2.7411 2.7411 3.2606 3.2606 3.2993 3.2993 3.9622 3.9622 5.3920 5.3920 5.9089 5.9089 6.0385 6.0385 6.0474 6.0474 6.9476 6.9476 k = 0.4444 0.3849-0.0000 ( 12154 PWs) bands (ev): -8.6926 -8.6926 -8.3706 -8.3706 -8.2141 -8.2141 -8.1345 -8.1345 -8.1150 -8.1150 -8.0157 -8.0157 -0.3656 -0.3656 -0.0833 -0.0833 0.3249 0.3249 0.5968 0.5968 0.7048 0.7048 0.9299 0.9299 1.0683 1.0683 1.2231 1.2231 1.3768 1.3768 1.5222 1.5222 1.6150 1.6150 1.7001 1.7001 1.8050 1.8050 2.1595 2.1595 2.5729 2.5729 2.7285 2.7285 3.2442 3.2442 3.3084 3.3084 3.9584 3.9584 5.4029 5.4029 5.8915 5.8915 6.0375 6.0375 6.0459 6.0459 6.9755 6.9755 k = 0.4333 0.4041-0.0000 ( 12166 PWs) bands (ev): -8.6891 -8.6891 -8.3680 -8.3680 -8.2261 -8.2261 -8.1333 -8.1333 -8.1115 -8.1115 -8.0154 -8.0154 -0.3489 -0.3489 -0.0783 -0.0783 0.3159 0.3159 0.6034 0.6034 0.7034 0.7034 0.9145 0.9145 1.0399 1.0399 1.2066 1.2066 1.3506 1.3506 1.5439 1.5439 1.6453 1.6453 1.7160 1.7160 1.8285 1.8285 2.1557 2.1557 2.5747 2.5747 2.7143 2.7143 3.2255 3.2255 3.3187 3.3187 3.9541 3.9541 5.4157 5.4157 5.8705 5.8705 6.0363 6.0363 6.0446 6.0446 7.0084 7.0084 k = 0.4222 0.4234-0.0000 ( 12170 PWs) bands (ev): -8.6850 -8.6850 -8.3649 -8.3649 -8.2385 -8.2385 -8.1319 -8.1319 -8.1088 -8.1088 -8.0150 -8.0150 -0.3304 -0.3304 -0.0728 -0.0728 0.3067 0.3067 0.6104 0.6104 0.7018 0.7018 0.8926 0.8926 1.0179 1.0179 1.1912 1.1912 1.3264 1.3264 1.5654 1.5654 1.6683 1.6683 1.7347 1.7347 1.8537 1.8537 2.1514 2.1514 2.5770 2.5770 2.6989 2.6989 3.2053 3.2053 3.3297 3.3297 3.9494 3.9494 5.4304 5.4304 5.8463 5.8463 6.0352 6.0352 6.0435 6.0435 7.0454 7.0454 k = 0.4111 0.4426-0.0000 ( 12184 PWs) bands (ev): -8.6807 -8.6807 -8.3614 -8.3614 -8.2511 -8.2511 -8.1303 -8.1303 -8.1071 -8.1071 -8.0144 -8.0144 -0.3108 -0.3108 -0.0670 -0.0670 0.2981 0.2981 0.6174 0.6174 0.7000 0.7000 0.8651 0.8651 1.0019 1.0019 1.1773 1.1773 1.3046 1.3046 1.5861 1.5861 1.6822 1.6822 1.7579 1.7579 1.8788 1.8788 2.1469 2.1469 2.5800 2.5800 2.6831 2.6831 3.1847 3.1847 3.3408 3.3408 3.9446 3.9446 5.4465 5.4465 5.8196 5.8196 6.0342 6.0342 6.0426 6.0426 7.0858 7.0858 k = 0.4000 0.4619-0.0000 ( 12180 PWs) bands (ev): -8.6761 -8.6761 -8.3575 -8.3575 -8.2638 -8.2638 -8.1286 -8.1286 -8.1062 -8.1062 -8.0137 -8.0137 -0.2910 -0.2910 -0.0610 -0.0610 0.2905 0.2905 0.6244 0.6244 0.6979 0.6979 0.8347 0.8347 0.9897 0.9897 1.1657 1.1657 1.2857 1.2857 1.6056 1.6056 1.6894 1.6894 1.7828 1.7828 1.9025 1.9025 2.1424 2.1424 2.5834 2.5834 2.6676 2.6676 3.1644 3.1644 3.3516 3.3516 3.9398 3.9398 5.4639 5.4639 5.7911 5.7911 6.0334 6.0334 6.0418 6.0418 7.1284 7.1284 k = 0.3889 0.4811-0.0000 ( 12182 PWs) bands (ev): -8.6716 -8.6716 -8.3533 -8.3533 -8.2762 -8.2762 -8.1266 -8.1266 -8.1062 -8.1062 -8.0129 -8.0129 -0.2719 -0.2719 -0.0551 -0.0551 0.2846 0.2846 0.6310 0.6310 0.6957 0.6957 0.8043 0.8043 0.9795 0.9795 1.1565 1.1565 1.2698 1.2698 1.6235 1.6235 1.6930 1.6930 1.8057 1.8057 1.9239 1.9239 2.1381 2.1381 2.5872 2.5872 2.6529 2.6529 3.1455 3.1455 3.3617 3.3617 3.9352 3.9352 5.4822 5.4822 5.7619 5.7619 6.0327 6.0327 6.0411 6.0411 7.1722 7.1722 k = 0.3778 0.5004-0.0000 ( 12184 PWs) bands (ev): -8.6673 -8.6673 -8.3486 -8.3486 -8.2881 -8.2881 -8.1245 -8.1245 -8.1068 -8.1068 -8.0122 -8.0122 -0.2546 -0.2546 -0.0495 -0.0495 0.2808 0.2808 0.6371 0.6371 0.6932 0.6932 0.7758 0.7758 0.9706 0.9706 1.1500 1.1500 1.2568 1.2568 1.6394 1.6394 1.6945 1.6945 1.8248 1.8248 1.9422 1.9422 2.1346 2.1346 2.5909 2.5909 2.6401 2.6401 3.1287 3.1287 3.3706 3.3706 3.9311 3.9311 5.5008 5.5008 5.7329 5.7329 6.0321 6.0321 6.0405 6.0405 7.2158 7.2158 k = 0.3667 0.5196-0.0000 ( 12186 PWs) bands (ev): -8.6634 -8.6634 -8.3436 -8.3436 -8.2992 -8.2992 -8.1223 -8.1223 -8.1081 -8.1081 -8.0115 -8.0115 -0.2401 -0.2401 -0.0446 -0.0446 0.2792 0.2792 0.6424 0.6424 0.6906 0.6906 0.7511 0.7511 0.9627 0.9627 1.1459 1.1459 1.2467 1.2467 1.6529 1.6529 1.6947 1.6947 1.8391 1.8391 1.9568 1.9568 2.1321 2.1321 2.5938 2.5938 2.6299 2.6299 3.1149 3.1149 3.3780 3.3780 3.9276 3.9276 5.5191 5.5191 5.7056 5.7056 6.0317 6.0317 6.0400 6.0400 7.2578 7.2578 k = 0.3556 0.5389-0.0000 ( 12198 PWs) bands (ev): -8.6603 -8.6603 -8.3384 -8.3384 -8.3092 -8.3092 -8.1199 -8.1199 -8.1099 -8.1099 -8.0109 -8.0109 -0.2294 -0.2294 -0.0406 -0.0406 0.2794 0.2794 0.6466 0.6466 0.6877 0.6877 0.7321 0.7321 0.9563 0.9563 1.1437 1.1437 1.2396 1.2396 1.6635 1.6635 1.6942 1.6942 1.8484 1.8484 1.9673 1.9673 2.1308 2.1308 2.5950 2.5950 2.6235 2.6235 3.1046 3.1046 3.3836 3.3836 3.9250 3.9250 5.5356 5.5356 5.6818 5.6818 6.0314 6.0314 6.0397 6.0397 7.2965 7.2965 k = 0.3444 0.5581-0.0000 ( 12182 PWs) bands (ev): -8.6582 -8.6582 -8.3333 -8.3333 -8.3174 -8.3174 -8.1175 -8.1175 -8.1121 -8.1121 -8.0106 -8.0106 -0.2229 -0.2229 -0.0380 -0.0380 0.2806 0.2806 0.6494 0.6494 0.6848 0.6848 0.7205 0.7205 0.9520 0.9520 1.1428 1.1428 1.2353 1.2353 1.6704 1.6704 1.6935 1.6935 1.8533 1.8533 1.9733 1.9733 2.1305 2.1305 2.5948 2.5948 2.6207 2.6207 3.0984 3.0984 3.3871 3.3871 3.9233 3.9233 5.5479 5.5479 5.6648 5.6648 6.0312 6.0312 6.0394 6.0394 7.3294 7.3294 k = 0.3333 0.5774-0.0000 ( 12186 PWs) bands (ev): -8.6574 -8.6574 -8.3303 -8.3303 -8.3215 -8.3215 -8.1156 -8.1156 -8.1140 -8.1140 -8.0104 -8.0104 -0.2208 -0.2208 -0.0370 -0.0370 0.2814 0.2814 0.6505 0.6505 0.6832 0.6832 0.7167 0.7167 0.9505 0.9505 1.1427 1.1427 1.2339 1.2339 1.6728 1.6728 1.6932 1.6932 1.8547 1.8547 1.9752 1.9752 2.1306 2.1306 2.5943 2.5943 2.6202 2.6202 3.0963 3.0963 3.3883 3.3883 3.9227 3.9227 5.5525 5.5525 5.6586 5.6586 6.0311 6.0311 6.0394 6.0394 7.3467 7.3467 k = 0.3333 0.5774-0.0000 ( 12186 PWs) bands (ev): -8.6574 -8.6574 -8.3303 -8.3303 -8.3215 -8.3215 -8.1156 -8.1156 -8.1140 -8.1140 -8.0104 -8.0104 -0.2208 -0.2208 -0.0370 -0.0370 0.2814 0.2814 0.6505 0.6505 0.6832 0.6832 0.7167 0.7167 0.9505 0.9505 1.1427 1.1427 1.2339 1.2339 1.6728 1.6728 1.6932 1.6932 1.8547 1.8547 1.9752 1.9752 2.1306 2.1306 2.5943 2.5943 2.6202 2.6202 3.0963 3.0963 3.3883 3.3883 3.9227 3.9227 5.5525 5.5525 5.6586 5.6586 6.0311 6.0311 6.0394 6.0394 7.3467 7.3467 k = 0.3218 0.5574-0.0000 ( 12186 PWs) bands (ev): -8.6583 -8.6583 -8.3327 -8.3327 -8.3179 -8.3179 -8.1177 -8.1177 -8.1119 -8.1119 -8.0106 -8.0106 -0.2229 -0.2229 -0.0382 -0.0382 0.2801 0.2801 0.6491 0.6491 0.6856 0.6856 0.7205 0.7205 0.9523 0.9523 1.1427 1.1427 1.2354 1.2354 1.6706 1.6706 1.6931 1.6931 1.8536 1.8536 1.9735 1.9735 2.1302 2.1302 2.5949 2.5949 2.6206 2.6206 3.0985 3.0985 3.3870 3.3870 3.9233 3.9233 5.5484 5.5484 5.6647 5.6647 6.0312 6.0312 6.0395 6.0395 7.3310 7.3310 k = 0.3103 0.5375-0.0000 ( 12180 PWs) bands (ev): -8.6612 -8.6612 -8.3350 -8.3350 -8.3116 -8.3116 -8.1206 -8.1206 -8.1091 -8.1091 -8.0111 -8.0111 -0.2289 -0.2289 -0.0417 -0.0417 0.2753 0.2753 0.6454 0.6454 0.6916 0.6916 0.7327 0.7327 0.9577 0.9577 1.1429 1.1429 1.2399 1.2399 1.6650 1.6650 1.6918 1.6918 1.8511 1.8511 1.9689 1.9689 2.1284 2.1284 2.5955 2.5955 2.6226 2.6226 3.1048 3.1048 3.3830 3.3830 3.9253 3.9253 5.5395 5.5395 5.6797 5.6797 6.0314 6.0314 6.0397 6.0397 7.3052 7.3052 k = 0.2989 0.5176-0.0000 ( 12174 PWs) bands (ev): -8.6661 -8.6661 -8.3353 -8.3353 -8.3047 -8.3047 -8.1236 -8.1236 -8.1062 -8.1062 -8.0119 -8.0119 -0.2379 -0.2379 -0.0479 -0.0479 0.2668 0.2668 0.6405 0.6405 0.6978 0.6978 0.7542 0.7542 0.9671 0.9671 1.1432 1.1432 1.2473 1.2473 1.6572 1.6572 1.6885 1.6885 1.8483 1.8483 1.9624 1.9624 2.1247 2.1247 2.5929 2.5929 2.6291 2.6291 3.1147 3.1147 3.3764 3.3764 3.9287 3.9287 5.5307 5.5307 5.6991 5.6991 6.0318 6.0318 6.0401 6.0401 7.2777 7.2777 k = 0.2874 0.4977-0.0000 ( 12173 PWs) bands (ev): -8.6732 -8.6732 -8.3331 -8.3331 -8.2975 -8.2975 -8.1266 -8.1266 -8.1032 -8.1032 -8.0131 -8.0131 -0.2494 -0.2494 -0.0568 -0.0568 0.2549 0.2549 0.6354 0.6354 0.7029 0.7029 0.7832 0.7832 0.9805 0.9805 1.1440 1.1440 1.2577 1.2577 1.6477 1.6477 1.6829 1.6829 1.8457 1.8457 1.9547 1.9547 2.1189 2.1189 2.5853 2.5853 2.6413 2.6413 3.1274 3.1274 3.3675 3.3675 3.9334 3.9334 5.5246 5.5246 5.7206 5.7206 6.0324 6.0324 6.0407 6.0407 7.2499 7.2499 k = 0.2759 0.4778-0.0000 ( 12177 PWs) bands (ev): -8.6822 -8.6822 -8.3287 -8.3287 -8.2901 -8.2901 -8.1294 -8.1294 -8.1003 -8.1003 -8.0147 -8.0147 -0.2626 -0.2626 -0.0682 -0.0682 0.2405 0.2405 0.6303 0.6303 0.7068 0.7068 0.8157 0.8157 0.9985 0.9985 1.1461 1.1461 1.2715 1.2715 1.6372 1.6372 1.6752 1.6752 1.8438 1.8438 1.9465 1.9465 2.1112 2.1112 2.5732 2.5732 2.6584 2.6584 3.1419 3.1419 3.3568 3.3568 3.9393 3.9393 5.5223 5.5223 5.7429 5.7429 6.0333 6.0333 6.0415 6.0415 7.2222 7.2222 k = 0.2644 0.4579-0.0000 ( 12173 PWs) bands (ev): -8.6929 -8.6929 -8.3221 -8.3221 -8.2825 -8.2825 -8.1321 -8.1321 -8.0973 -8.0973 -8.0167 -8.0167 -0.2771 -0.2771 -0.0820 -0.0820 0.2244 0.2244 0.6253 0.6253 0.7097 0.7097 0.8472 0.8472 1.0215 1.0215 1.1502 1.1502 1.2890 1.2890 1.6261 1.6261 1.6657 1.6657 1.8427 1.8427 1.9381 1.9381 2.1021 2.1021 2.5574 2.5574 2.6793 2.6793 3.1566 3.1566 3.3454 3.3454 3.9464 3.9464 5.5245 5.5245 5.7653 5.7653 6.0343 6.0343 6.0424 6.0424 7.1948 7.1948 k = 0.2529 0.4380-0.0000 ( 12183 PWs) bands (ev): -8.7050 -8.7050 -8.3137 -8.3137 -8.2748 -8.2748 -8.1346 -8.1346 -8.0944 -8.0944 -8.0191 -8.0191 -0.2922 -0.2922 -0.0980 -0.0980 0.2073 0.2073 0.6200 0.6200 0.7120 0.7120 0.8736 0.8736 1.0502 1.0502 1.1570 1.1570 1.3110 1.3110 1.6147 1.6147 1.6551 1.6551 1.8424 1.8424 1.9300 1.9300 2.0921 2.0921 2.5383 2.5383 2.7034 2.7034 3.1692 3.1692 3.3354 3.3354 3.9546 3.9546 5.5312 5.5312 5.7875 5.7875 6.0356 6.0356 6.0435 6.0435 7.1679 7.1679 k = 0.2414 0.4181-0.0000 ( 12173 PWs) bands (ev): -8.7183 -8.7183 -8.3038 -8.3038 -8.2670 -8.2670 -8.1368 -8.1368 -8.0915 -8.0915 -8.0218 -8.0218 -0.3078 -0.3078 -0.1157 -0.1157 0.1899 0.1899 0.6140 0.6140 0.7139 0.7139 0.8930 0.8930 1.0835 1.0835 1.1668 1.1668 1.3382 1.3382 1.6030 1.6030 1.6443 1.6443 1.8426 1.8426 1.9223 1.9223 2.0817 2.0817 2.5165 2.5165 2.7300 2.7300 3.1765 3.1765 3.3300 3.3300 3.9636 3.9636 5.5422 5.5422 5.8092 5.8092 6.0372 6.0372 6.0447 6.0447 7.1417 7.1417 k = 0.2299 0.3982-0.0000 ( 12181 PWs) bands (ev): -8.7324 -8.7324 -8.2927 -8.2927 -8.2591 -8.2591 -8.1387 -8.1387 -8.0887 -8.0887 -8.0248 -8.0248 -0.3235 -0.3235 -0.1349 -0.1349 0.1726 0.1726 0.6065 0.6065 0.7159 0.7159 0.9057 0.9057 1.1192 1.1192 1.1793 1.1793 1.3707 1.3707 1.5908 1.5908 1.6344 1.6344 1.8430 1.8430 1.9152 1.9152 2.0717 2.0717 2.4926 2.4926 2.7584 2.7584 3.1752 3.1752 3.3324 3.3324 3.9732 3.9732 5.5574 5.5574 5.8302 5.8302 6.0390 6.0390 6.0460 6.0460 7.1162 7.1162 k = 0.2184 0.3783-0.0000 ( 12181 PWs) bands (ev): -8.7471 -8.7471 -8.2808 -8.2808 -8.2512 -8.2512 -8.1401 -8.1401 -8.0860 -8.0860 -8.0282 -8.0282 -0.3390 -0.3390 -0.1552 -0.1552 0.1557 0.1557 0.5971 0.5971 0.7184 0.7184 0.9132 0.9132 1.1549 1.1549 1.1941 1.1941 1.4073 1.4073 1.5779 1.5779 1.6272 1.6272 1.8433 1.8433 1.9089 1.9089 2.0628 2.0628 2.4674 2.4674 2.7881 2.7881 3.1648 3.1648 3.3437 3.3437 3.9832 3.9832 5.5762 5.5762 5.8502 5.8502 6.0410 6.0410 6.0475 6.0475 7.0916 7.0916 k = 0.2069 0.3584-0.0000 ( 12177 PWs) bands (ev): -8.7621 -8.7621 -8.2683 -8.2683 -8.2434 -8.2434 -8.1411 -8.1411 -8.0834 -8.0834 -8.0318 -8.0318 -0.3544 -0.3544 -0.1763 -0.1763 0.1393 0.1393 0.5854 0.5854 0.7219 0.7219 0.9175 0.9175 1.1872 1.1872 1.2119 1.2119 1.4451 1.4451 1.5642 1.5642 1.6247 1.6247 1.8432 1.8432 1.9035 1.9035 2.0560 2.0560 2.4415 2.4415 2.8177 2.8177 3.1483 3.1483 3.3620 3.3620 3.9935 3.9935 5.5982 5.5982 5.8693 5.8693 6.0432 6.0432 6.0491 6.0491 7.0680 7.0680 k = 0.1954 0.3384-0.0000 ( 12171 PWs) bands (ev): -8.7772 -8.7772 -8.2557 -8.2557 -8.2356 -8.2356 -8.1414 -8.1414 -8.0808 -8.0808 -8.0357 -8.0357 -0.3693 -0.3693 -0.1978 -0.1978 0.1236 0.1236 0.5717 0.5717 0.7266 0.7266 0.9197 0.9197 1.2108 1.2108 1.2365 1.2365 1.4790 1.4790 1.5508 1.5508 1.6290 1.6290 1.8423 1.8423 1.8991 1.8991 2.0521 2.0521 2.4158 2.4158 2.8454 2.8454 3.1302 3.1302 3.3847 3.3847 4.0037 4.0037 5.6226 5.6226 5.8873 5.8873 6.0456 6.0456 6.0509 6.0509 7.0455 7.0455 k = 0.1839 0.3185-0.0000 ( 12183 PWs) bands (ev): -8.7923 -8.7923 -8.2432 -8.2432 -8.2278 -8.2278 -8.1412 -8.1412 -8.0785 -8.0785 -8.0398 -8.0398 -0.3838 -0.3838 -0.2195 -0.2195 0.1086 0.1086 0.5563 0.5563 0.7326 0.7326 0.9208 0.9208 1.2266 1.2266 1.2659 1.2659 1.5027 1.5027 1.5399 1.5399 1.6418 1.6418 1.8411 1.8411 1.8957 1.8957 2.0524 2.0524 2.3911 2.3911 2.8676 2.8676 3.1158 3.1158 3.4100 3.4100 4.0136 4.0136 5.6489 5.6489 5.9042 5.9042 6.0480 6.0480 6.0528 6.0528 7.0241 7.0241 k = 0.1724 0.2986-0.0000 ( 12185 PWs) bands (ev): -8.8070 -8.8070 -8.2312 -8.2312 -8.2202 -8.2202 -8.1401 -8.1401 -8.0762 -8.0762 -8.0442 -8.0442 -0.3977 -0.3977 -0.2410 -0.2410 0.0944 0.0944 0.5399 0.5399 0.7397 0.7397 0.9210 0.9210 1.2390 1.2390 1.2942 1.2942 1.5107 1.5107 1.5369 1.5369 1.6608 1.6608 1.8402 1.8402 1.8935 1.8935 2.0578 2.0578 2.3683 2.3683 2.8791 2.8791 3.1117 3.1117 3.4368 3.4368 4.0232 4.0232 5.6764 5.6764 5.9199 5.9199 6.0504 6.0504 6.0549 6.0549 7.0038 7.0038 k = 0.1609 0.2787-0.0000 ( 12179 PWs) bands (ev): -8.8213 -8.8213 -8.2201 -8.2201 -8.2125 -8.2125 -8.1382 -8.1382 -8.0742 -8.0742 -8.0486 -8.0486 -0.4112 -0.4112 -0.2622 -0.2622 0.0810 0.0810 0.5233 0.5233 0.7477 0.7477 0.9205 0.9205 1.2493 1.2493 1.3183 1.3183 1.5088 1.5088 1.5411 1.5411 1.6790 1.6790 1.8406 1.8406 1.8922 1.8922 2.0693 2.0693 2.3482 2.3482 2.8757 2.8757 3.1231 3.1231 3.4642 3.4642 4.0320 4.0320 5.7045 5.7045 5.9344 5.9344 6.0527 6.0527 6.0572 6.0572 6.9848 6.9848 k = 0.1494 0.2588-0.0000 ( 12169 PWs) bands (ev): -8.8351 -8.8351 -8.2103 -8.2103 -8.2049 -8.2049 -8.1352 -8.1352 -8.0723 -8.0723 -8.0531 -8.0531 -0.4240 -0.4240 -0.2827 -0.2827 0.0682 0.0682 0.5073 0.5073 0.7564 0.7564 0.9193 0.9193 1.2575 1.2575 1.3356 1.3356 1.5086 1.5086 1.5470 1.5470 1.6906 1.6906 1.8431 1.8431 1.8916 1.8916 2.0874 2.0874 2.3316 2.3316 2.8583 2.8583 3.1497 3.1497 3.4917 3.4917 4.0400 4.0400 5.7324 5.7324 5.9479 5.9479 6.0548 6.0548 6.0597 6.0597 6.9671 6.9671 k = 0.1379 0.2389-0.0000 ( 12179 PWs) bands (ev): -8.8483 -8.8483 -8.2020 -8.2020 -8.1972 -8.1972 -8.1311 -8.1311 -8.0706 -8.0706 -8.0576 -8.0576 -0.4362 -0.4362 -0.3025 -0.3025 0.0561 0.0561 0.4926 0.4926 0.7657 0.7657 0.9173 0.9173 1.2636 1.2636 1.3449 1.3449 1.5132 1.5132 1.5553 1.5553 1.6937 1.6937 1.8471 1.8471 1.8910 1.8910 2.1110 2.1110 2.3192 2.3192 2.8312 2.8312 3.1874 3.1874 3.5189 3.5189 4.0470 4.0470 5.7596 5.7596 5.9604 5.9604 6.0569 6.0569 6.0622 6.0622 6.9507 6.9507 k = 0.1264 0.2190-0.0000 ( 12179 PWs) bands (ev): -8.8607 -8.8607 -8.1948 -8.1948 -8.1901 -8.1901 -8.1261 -8.1261 -8.0692 -8.0692 -8.0620 -8.0620 -0.4478 -0.4478 -0.3212 -0.3212 0.0448 0.0448 0.4795 0.4795 0.7752 0.7752 0.9142 0.9142 1.2673 1.2673 1.3469 1.3469 1.5207 1.5207 1.5682 1.5682 1.6899 1.6899 1.8514 1.8514 1.8900 1.8900 2.1377 2.1377 2.3121 2.3121 2.7989 2.7989 3.2321 3.2321 3.5455 3.5455 4.0529 4.0529 5.7855 5.7855 5.9719 5.9719 6.0587 6.0587 6.0647 6.0647 6.9356 6.9356 k = 0.1149 0.1991-0.0000 ( 12169 PWs) bands (ev): -8.8723 -8.8723 -8.1884 -8.1884 -8.1840 -8.1840 -8.1203 -8.1203 -8.0687 -8.0687 -8.0653 -8.0653 -0.4588 -0.4588 -0.3389 -0.3389 0.0341 0.0341 0.4686 0.4686 0.7847 0.7847 0.9101 0.9101 1.2686 1.2686 1.3443 1.3443 1.5282 1.5282 1.5867 1.5867 1.6817 1.6817 1.8553 1.8553 1.8882 1.8882 2.1636 2.1636 2.3116 2.3116 2.7640 2.7640 3.2813 3.2813 3.5711 3.5711 4.0574 4.0574 5.8094 5.8094 5.9827 5.9827 6.0605 6.0605 6.0670 6.0670 6.9217 6.9217 k = 0.1034 0.1792-0.0000 ( 12161 PWs) bands (ev): -8.8830 -8.8830 -8.1825 -8.1825 -8.1787 -8.1787 -8.1144 -8.1144 -8.0712 -8.0712 -8.0655 -8.0655 -0.4690 -0.4690 -0.3552 -0.3552 0.0241 0.0241 0.4598 0.4598 0.7941 0.7941 0.9050 0.9050 1.2673 1.2673 1.3398 1.3398 1.5347 1.5347 1.6091 1.6091 1.6715 1.6715 1.8586 1.8586 1.8854 1.8854 2.1849 2.1849 2.3191 2.3191 2.7284 2.7284 3.3328 3.3328 3.5956 3.5956 4.0605 4.0605 5.8311 5.8311 5.9929 5.9929 6.0621 6.0621 6.0692 6.0692 6.9092 6.9092 k = 0.0920 0.1593-0.0000 ( 12157 PWs) bands (ev): -8.8927 -8.8927 -8.1771 -8.1771 -8.1743 -8.1743 -8.1090 -8.1090 -8.0741 -8.0741 -8.0645 -8.0645 -0.4785 -0.4785 -0.3701 -0.3701 0.0149 0.0149 0.4532 0.4532 0.8032 0.8032 0.8989 0.8989 1.2637 1.2637 1.3350 1.3350 1.5403 1.5403 1.6322 1.6322 1.6619 1.6619 1.8613 1.8613 1.8819 1.8819 2.1995 2.1995 2.3345 2.3345 2.6932 2.6932 3.3853 3.3853 3.6186 3.6186 4.0621 4.0621 5.8500 5.8500 6.0024 6.0024 6.0636 6.0636 6.0711 6.0711 6.8979 6.8979 k = 0.0805 0.1394-0.0000 ( 12155 PWs) bands (ev): -8.9014 -8.9014 -8.1723 -8.1723 -8.1704 -8.1704 -8.1049 -8.1049 -8.0760 -8.0760 -8.0635 -8.0635 -0.4871 -0.4871 -0.3835 -0.3835 0.0066 0.0066 0.4487 0.4487 0.8117 0.8117 0.8920 0.8920 1.2582 1.2582 1.3309 1.3309 1.5453 1.5453 1.6432 1.6432 1.6652 1.6652 1.8630 1.8630 1.8785 1.8785 2.2080 2.2080 2.3555 2.3555 2.6595 2.6595 3.4372 3.4372 3.6399 3.6399 4.0622 4.0622 5.8661 5.8661 6.0114 6.0114 6.0650 6.0650 6.0727 6.0727 6.8877 6.8877 k = 0.0690 0.1195-0.0000 ( 12149 PWs) bands (ev): -8.9090 -8.9090 -8.1680 -8.1680 -8.1670 -8.1670 -8.1030 -8.1030 -8.0760 -8.0760 -8.0625 -8.0625 -0.4948 -0.4948 -0.3953 -0.3953 -0.0007 -0.0007 0.4461 0.4461 0.8194 0.8194 0.8848 0.8848 1.2515 1.2515 1.3277 1.3277 1.5496 1.5496 1.6367 1.6367 1.6863 1.6863 1.8625 1.8625 1.8767 1.8767 2.2126 2.2126 2.3786 2.3786 2.6278 2.6278 3.4870 3.4870 3.6593 3.6593 4.0607 4.0607 5.8793 5.8793 6.0198 6.0198 6.0662 6.0662 6.0741 6.0741 6.8787 6.8787 k = 0.0575 0.0995-0.0000 ( 12155 PWs) bands (ev): -8.9156 -8.9156 -8.1642 -8.1642 -8.1639 -8.1639 -8.1033 -8.1033 -8.0745 -8.0745 -8.0615 -8.0615 -0.5016 -0.5016 -0.4054 -0.4054 -0.0071 -0.0071 0.4449 0.4449 0.8263 0.8263 0.8775 0.8775 1.2445 1.2445 1.3252 1.3252 1.5532 1.5532 1.6294 1.6294 1.7081 1.7081 1.8588 1.8588 1.8773 1.8773 2.2151 2.2151 2.4013 2.4013 2.5989 2.5989 3.5331 3.5331 3.6767 3.6767 4.0579 4.0579 5.8896 5.8896 6.0273 6.0273 6.0672 6.0672 6.0753 6.0753 6.8705 6.8705 k = 0.0460 0.0796-0.0000 ( 12163 PWs) bands (ev): -8.9210 -8.9210 -8.1613 -8.1613 -8.1610 -8.1610 -8.1049 -8.1049 -8.0723 -8.0723 -8.0604 -8.0604 -0.5072 -0.5072 -0.4137 -0.4137 -0.0124 -0.0124 0.4447 0.4447 0.8321 0.8321 0.8706 0.8706 1.2378 1.2378 1.3234 1.3234 1.5557 1.5557 1.6237 1.6237 1.7281 1.7281 1.8534 1.8534 1.8793 1.8793 2.2164 2.2164 2.4222 2.4222 2.5731 2.5731 3.5738 3.5738 3.6921 3.6921 4.0540 4.0540 5.8974 5.8974 6.0338 6.0338 6.0681 6.0681 6.0763 6.0763 6.8630 6.8630 k = 0.0345 0.0597-0.0000 ( 12159 PWs) bands (ev): -8.9252 -8.9252 -8.1590 -8.1590 -8.1586 -8.1586 -8.1069 -8.1069 -8.0703 -8.0703 -8.0592 -8.0592 -0.5118 -0.5118 -0.4203 -0.4203 -0.0166 -0.0166 0.4452 0.4452 0.8367 0.8367 0.8646 0.8646 1.2320 1.2320 1.3221 1.3221 1.5573 1.5573 1.6198 1.6198 1.7455 1.7455 1.8473 1.8473 1.8816 1.8816 2.2171 2.2171 2.4404 2.4404 2.5510 2.5510 3.6072 3.6072 3.7052 3.7052 4.0496 4.0496 5.9031 5.9031 6.0389 6.0389 6.0688 6.0688 6.0772 6.0772 6.8559 6.8560 k = 0.0230 0.0398-0.0000 ( 12163 PWs) bands (ev): -8.9282 -8.9282 -8.1573 -8.1573 -8.1567 -8.1567 -8.1088 -8.1088 -8.0690 -8.0690 -8.0581 -8.0581 -0.5150 -0.5150 -0.4250 -0.4250 -0.0196 -0.0196 0.4459 0.4459 0.8400 0.8400 0.8601 0.8601 1.2275 1.2275 1.3213 1.3213 1.5581 1.5581 1.6175 1.6175 1.7595 1.7595 1.8413 1.8413 1.8836 1.8836 2.2175 2.2175 2.4557 2.4557 2.5328 2.5328 3.6319 3.6319 3.7158 3.7158 4.0454 4.0454 5.9068 5.9068 6.0427 6.0427 6.0693 6.0693 6.0779 6.0779 6.8497 6.8497 k = 0.0115 0.0199-0.0000 ( 12161 PWs) bands (ev): -8.9300 -8.9300 -8.1562 -8.1562 -8.1555 -8.1555 -8.1100 -8.1100 -8.0682 -8.0682 -8.0574 -8.0574 -0.5170 -0.5170 -0.4278 -0.4278 -0.0214 -0.0214 0.4465 0.4465 0.8419 0.8419 0.8574 0.8574 1.2247 1.2247 1.3208 1.3208 1.5584 1.5584 1.6163 1.6163 1.7691 1.7691 1.8366 1.8366 1.8849 1.8849 2.2177 2.2177 2.4673 2.4673 2.5195 2.5195 3.6468 3.6468 3.7229 3.7229 4.0423 4.0423 5.9089 5.9089 6.0449 6.0449 6.0695 6.0695 6.0784 6.0784 6.8452 6.8452 k = 0.0000 0.0000 0.0000 ( 12149 PWs) bands (ev): -8.9306 -8.9306 -8.1558 -8.1558 -8.1551 -8.1551 -8.1105 -8.1105 -8.0679 -8.0679 -8.0571 -8.0571 -0.5177 -0.5177 -0.4287 -0.4287 -0.0220 -0.0220 0.4467 0.4467 0.8424 0.8424 0.8565 0.8565 1.2238 1.2238 1.3206 1.3206 1.5585 1.5585 1.6159 1.6159 1.7726 1.7726 1.8347 1.8347 1.8854 1.8854 2.2177 2.2177 2.4722 2.4722 2.5140 2.5140 3.6517 3.6517 3.7255 3.7255 4.0412 4.0412 5.9096 5.9096 6.0457 6.0457 6.0696 6.0696 6.0786 6.0786 6.8435 6.8435 k = 0.0000 0.0000 0.0000 ( 12149 PWs) bands (ev): -8.9306 -8.9306 -8.1558 -8.1558 -8.1551 -8.1551 -8.1105 -8.1105 -8.0679 -8.0679 -8.0571 -8.0571 -0.5177 -0.5177 -0.4287 -0.4287 -0.0220 -0.0220 0.4467 0.4467 0.8424 0.8424 0.8565 0.8565 1.2238 1.2238 1.3206 1.3206 1.5585 1.5585 1.6159 1.6159 1.7726 1.7726 1.8347 1.8347 1.8854 1.8854 2.2177 2.2177 2.4722 2.4722 2.5140 2.5140 3.6517 3.6517 3.7255 3.7255 4.0412 4.0412 5.9096 5.9096 6.0457 6.0457 6.0696 6.0696 6.0786 6.0786 6.8435 6.8435 k = 0.0000 0.0000 0.0227 ( 12143 PWs) bands (ev): -8.9299 -8.9299 -8.1557 -8.1557 -8.1550 -8.1550 -8.1115 -8.1115 -8.0680 -8.0680 -8.0572 -8.0572 -0.5162 -0.5162 -0.4260 -0.4260 -0.0215 -0.0215 0.4472 0.4472 0.8387 0.8387 0.8558 0.8558 1.2191 1.2191 1.3232 1.3232 1.5616 1.5616 1.6150 1.6150 1.7549 1.7549 1.8545 1.8545 1.8814 1.8814 2.2238 2.2238 2.4681 2.4681 2.5150 2.5150 3.6506 3.6506 3.7138 3.7138 4.0513 4.0513 5.9093 5.9093 6.0454 6.0454 6.0684 6.0684 6.0772 6.0772 6.8471 6.8471 k = 0.0000 0.0000 0.0455 ( 12143 PWs) bands (ev): -8.9276 -8.9276 -8.1554 -8.1554 -8.1546 -8.1546 -8.1147 -8.1147 -8.0683 -8.0683 -8.0575 -8.0575 -0.5117 -0.5117 -0.4178 -0.4178 -0.0201 -0.0201 0.4487 0.4487 0.8280 0.8280 0.8537 0.8537 1.2056 1.2056 1.3306 1.3306 1.5703 1.5703 1.6122 1.6122 1.7242 1.7242 1.8703 1.8703 1.8914 1.8914 2.2411 2.2411 2.4570 2.4570 2.5167 2.5167 3.6474 3.6474 3.6822 3.6822 4.0781 4.0781 5.9084 5.9084 6.0443 6.0443 6.0647 6.0647 6.0732 6.0732 6.8577 6.8577 k = 0.0000 0.0000 0.0682 ( 12143 PWs) bands (ev): -8.9239 -8.9239 -8.1549 -8.1549 -8.1541 -8.1541 -8.1199 -8.1199 -8.0687 -8.0687 -8.0579 -8.0579 -0.5041 -0.5041 -0.4042 -0.4042 -0.0178 -0.0178 0.4511 0.4511 0.8110 0.8110 0.8503 0.8503 1.1851 1.1851 1.3418 1.3418 1.5828 1.5828 1.6074 1.6074 1.6931 1.6931 1.8542 1.8542 1.9330 1.9330 2.2675 2.2675 2.4409 2.4409 2.5172 2.5172 3.6374 3.6374 3.6421 3.6421 4.1154 4.1154 5.9068 5.9068 6.0426 6.0426 6.0586 6.0586 6.0665 6.0665 6.8753 6.8753 k = 0.0000 0.0000 0.0910 ( 12143 PWs) bands (ev): -8.9186 -8.9186 -8.1542 -8.1542 -8.1533 -8.1533 -8.1271 -8.1271 -8.0692 -8.0692 -8.0586 -8.0586 -0.4937 -0.4937 -0.3853 -0.3853 -0.0146 -0.0146 0.4543 0.4543 0.7890 0.7890 0.8455 0.8455 1.1594 1.1594 1.3558 1.3558 1.5969 1.5969 1.6001 1.6001 1.6647 1.6647 1.8353 1.8353 1.9771 1.9771 2.3009 2.3009 2.4208 2.4208 2.5156 2.5156 3.5846 3.5846 3.6349 3.6349 4.1588 4.1588 5.9045 5.9045 6.0401 6.0401 6.0501 6.0501 6.0574 6.0574 6.8997 6.8997 k = 0.0000 0.0000 0.1137 ( 12155 PWs) bands (ev): -8.9119 -8.9119 -8.1533 -8.1533 -8.1522 -8.1522 -8.1362 -8.1362 -8.0700 -8.0700 -8.0594 -8.0594 -0.4802 -0.4802 -0.3611 -0.3611 -0.0105 -0.0105 0.4583 0.4583 0.7630 0.7630 0.8393 0.8393 1.1302 1.1302 1.3713 1.3713 1.5886 1.5886 1.6108 1.6108 1.6414 1.6414 1.8154 1.8154 2.0229 2.0229 2.3393 2.3393 2.3972 2.3972 2.5111 2.5111 3.5273 3.5273 3.6260 3.6260 4.2057 4.2057 5.9014 5.9014 6.0368 6.0368 6.0395 6.0395 6.0461 6.0461 6.9307 6.9307 k = 0.0000 0.0000 0.1365 ( 12178 PWs) bands (ev): -8.9037 -8.9037 -8.1525 -8.1525 -8.1510 -8.1510 -8.1471 -8.1471 -8.0709 -8.0709 -8.0604 -8.0604 -0.4640 -0.4640 -0.3317 -0.3317 -0.0055 -0.0055 0.4629 0.4629 0.7342 0.7342 0.8317 0.8317 1.0988 1.0988 1.3871 1.3871 1.5711 1.5711 1.6228 1.6228 1.6256 1.6256 1.7958 1.7958 2.0701 2.0701 2.3704 2.3704 2.3815 2.3815 2.5035 2.5035 3.4677 3.4677 3.6157 3.6157 4.2552 4.2552 5.8973 5.8973 6.0269 6.0269 6.0327 6.0327 6.0330 6.0330 6.9678 6.9678 k = 0.0000 0.0000 0.1592 ( 12184 PWs) bands (ev): -8.8941 -8.8941 -8.1606 -8.1606 -8.1506 -8.1506 -8.1496 -8.1496 -8.0719 -8.0719 -8.0616 -8.0616 -0.4448 -0.4448 -0.2973 -0.2973 0.0003 0.0003 0.4679 0.4679 0.7034 0.7034 0.8227 0.8227 1.0662 1.0662 1.4024 1.4024 1.5488 1.5488 1.6169 1.6169 1.6319 1.6319 1.7772 1.7772 2.1184 2.1184 2.3404 2.3404 2.4265 2.4265 2.4924 2.4924 3.4077 3.4077 3.6041 3.6041 4.3068 4.3068 5.8922 5.8922 6.0126 6.0126 6.0184 6.0184 6.0277 6.0277 7.0109 7.0110 k = 0.0000 0.0000 0.1820 ( 12208 PWs) bands (ev): -8.8831 -8.8831 -8.1752 -8.1752 -8.1492 -8.1492 -8.1479 -8.1479 -8.0732 -8.0732 -8.0630 -8.0630 -0.4230 -0.4230 -0.2581 -0.2581 0.0070 0.0070 0.4733 0.4733 0.6713 0.6713 0.8123 0.8123 1.0332 1.0332 1.4165 1.4165 1.5246 1.5246 1.6127 1.6127 1.6369 1.6369 1.7601 1.7601 2.1675 2.1675 2.3073 2.3073 2.4736 2.4736 2.4775 2.4775 3.3489 3.3489 3.5914 3.5914 4.3606 4.3606 5.8859 5.8859 5.9969 5.9969 6.0027 6.0027 6.0217 6.0217 7.0595 7.0597 k = 0.0000 0.0000 0.2047 ( 12208 PWs) bands (ev): -8.8707 -8.8707 -8.1915 -8.1915 -8.1476 -8.1476 -8.1461 -8.1461 -8.0745 -8.0745 -8.0646 -8.0646 -0.3985 -0.3985 -0.2142 -0.2142 0.0145 0.0145 0.4786 0.4786 0.6385 0.6385 0.8006 0.8006 1.0002 1.0002 1.4290 1.4290 1.5005 1.5005 1.6119 1.6119 1.6372 1.6372 1.7447 1.7447 2.2173 2.2173 2.2711 2.2711 2.4582 2.4582 2.5223 2.5223 3.2929 3.2929 3.5780 3.5780 4.4164 4.4164 5.8783 5.8783 5.9801 5.9801 5.9864 5.9864 6.0147 6.0147 7.0059 7.0059 k = 0.0000 0.0000 0.2275 ( 12226 PWs) bands (ev): -8.8570 -8.8570 -8.2094 -8.2094 -8.1457 -8.1457 -8.1441 -8.1441 -8.0760 -8.0760 -8.0663 -8.0663 -0.3714 -0.3714 -0.1659 -0.1659 0.0227 0.0227 0.4837 0.4837 0.6053 0.6053 0.7876 0.7876 0.9676 0.9676 1.4398 1.4398 1.4774 1.4774 1.6140 1.6140 1.6321 1.6321 1.7311 1.7311 2.2317 2.2317 2.2674 2.2674 2.4344 2.4344 2.5722 2.5722 3.2411 3.2411 3.5638 3.5638 4.4747 4.4747 5.8694 5.8694 5.9628 5.9628 5.9700 5.9700 6.0067 6.0067 6.9386 6.9386 k = 0.0000 0.0000 0.2502 ( 12208 PWs) bands (ev): -8.8420 -8.8420 -8.2287 -8.2287 -8.1438 -8.1438 -8.1419 -8.1419 -8.0777 -8.0777 -8.0681 -8.0681 -0.3419 -0.3419 -0.1134 -0.1134 0.0317 0.0317 0.4883 0.4883 0.5723 0.5723 0.7736 0.7736 0.9360 0.9360 1.4489 1.4489 1.4560 1.4560 1.6188 1.6188 1.6214 1.6214 1.7189 1.7189 2.1890 2.1890 2.3176 2.3176 2.4058 2.4058 2.6230 2.6230 3.1945 3.1945 3.5489 3.5489 4.5353 4.5353 5.8592 5.8592 5.9452 5.9452 5.9538 5.9538 5.9977 5.9977 6.8643 6.8643 k = 0.0000 0.0000 0.2730 ( 12226 PWs) bands (ev): -8.8257 -8.8257 -8.2494 -8.2494 -8.1417 -8.1417 -8.1395 -8.1395 -8.0795 -8.0795 -8.0702 -8.0702 -0.3101 -0.3101 -0.0573 -0.0573 0.0415 0.0415 0.4921 0.4921 0.5396 0.5396 0.7587 0.7587 0.9054 0.9054 1.4369 1.4369 1.4566 1.4566 1.6046 1.6046 1.6264 1.6264 1.7078 1.7078 2.1429 2.1429 2.3677 2.3677 2.3728 2.3728 2.6742 2.6742 3.1538 3.1538 3.5334 3.5334 4.5986 4.5986 5.8480 5.8480 5.9280 5.9280 5.9380 5.9380 5.9875 5.9875 6.7836 6.7836 k = 0.0000 0.0000 0.2957 ( 12208 PWs) bands (ev): -8.8082 -8.8082 -8.2712 -8.2712 -8.1394 -8.1394 -8.1370 -8.1370 -8.0814 -8.0814 -8.0723 -8.0723 -0.2761 -0.2761 0.0021 0.0021 0.0520 0.0520 0.4947 0.4947 0.5074 0.5074 0.7432 0.7432 0.8761 0.8761 1.4209 1.4209 1.4634 1.4634 1.5818 1.5818 1.6368 1.6368 1.6974 1.6974 2.0933 2.0933 2.3360 2.3360 2.4175 2.4175 2.7258 2.7258 3.1191 3.1191 3.5173 3.5173 4.6647 4.6647 5.8362 5.8362 5.9114 5.9114 5.9228 5.9228 5.9764 5.9764 6.6974 6.6974 k = 0.0000 0.0000 0.3185 ( 12196 PWs) bands (ev): -8.7895 -8.7895 -8.2941 -8.2941 -8.1370 -8.1370 -8.1344 -8.1344 -8.0835 -8.0835 -8.0747 -8.0747 -0.2401 -0.2401 0.0632 0.0632 0.0640 0.0640 0.4760 0.4760 0.4961 0.4961 0.7276 0.7276 0.8482 0.8482 1.4085 1.4085 1.4695 1.4695 1.5527 1.5527 1.6498 1.6498 1.6872 1.6872 2.0406 2.0406 2.2964 2.2964 2.4667 2.4667 2.7773 2.7773 3.0898 3.0898 3.5003 3.5003 4.7336 4.7336 5.8241 5.8241 5.8959 5.8959 5.9080 5.9080 5.9642 5.9642 6.6065 6.6065 k = 0.0000 0.0000 0.3412 ( 12190 PWs) bands (ev): -8.7697 -8.7697 -8.3180 -8.3180 -8.1345 -8.1345 -8.1316 -8.1316 -8.0857 -8.0857 -8.0771 -8.0771 -0.2022 -0.2022 0.0752 0.0752 0.1271 0.1271 0.4455 0.4455 0.4962 0.4962 0.7127 0.7127 0.8220 0.8220 1.4001 1.4001 1.4756 1.4756 1.5171 1.5171 1.6655 1.6655 1.6769 1.6769 1.9852 1.9852 2.2551 2.2551 2.5150 2.5150 2.8285 2.8285 3.0650 3.0650 3.4823 3.4823 4.8055 4.8055 5.8125 5.8125 5.8820 5.8820 5.8937 5.8937 5.9509 5.9509 6.5120 6.5120 k = 0.0000 0.0000 0.3640 ( 12202 PWs) bands (ev): -8.7489 -8.7489 -8.3427 -8.3427 -8.1319 -8.1319 -8.1288 -8.1288 -8.0880 -8.0880 -8.0797 -8.0797 -0.1627 -0.1627 0.0879 0.0879 0.1891 0.1891 0.4159 0.4159 0.4963 0.4963 0.6992 0.6992 0.7975 0.7975 1.3962 1.3962 1.4750 1.4750 1.4819 1.4819 1.6662 1.6662 1.6835 1.6835 1.9281 1.9281 2.2130 2.2130 2.5623 2.5623 2.8793 2.8793 3.0436 3.0436 3.4630 3.4630 4.8803 4.8803 5.8018 5.8018 5.8700 5.8700 5.8797 5.8797 5.9367 5.9367 6.4149 6.4149 k = 0.0000 0.0000 0.3867 ( 12214 PWs) bands (ev): -8.7272 -8.7272 -8.3680 -8.3680 -8.1293 -8.1293 -8.1258 -8.1258 -8.0904 -8.0904 -8.0824 -8.0824 -0.1218 -0.1218 0.1013 0.1013 0.2456 0.2456 0.3874 0.3874 0.4997 0.4997 0.6882 0.6882 0.7747 0.7747 1.3971 1.3971 1.4262 1.4262 1.4888 1.4888 1.6549 1.6549 1.7040 1.7040 1.8704 1.8704 2.1709 2.1709 2.6082 2.6082 2.9293 2.9293 3.0244 3.0244 3.4423 3.4423 4.9581 4.9581 5.7926 5.7926 5.8601 5.8601 5.8660 5.8660 5.9214 5.9214 6.3162 6.3162 k = 0.0000 0.0000 0.4095 ( 12214 PWs) bands (ev): -8.7045 -8.7045 -8.3939 -8.3939 -8.1265 -8.1265 -8.1228 -8.1228 -8.0929 -8.0929 -8.0852 -8.0852 -0.0796 -0.0796 0.1156 0.1156 0.2882 0.2882 0.3599 0.3599 0.5135 0.5135 0.6808 0.6808 0.7538 0.7538 1.3708 1.3708 1.4029 1.4029 1.4965 1.4965 1.6429 1.6429 1.7266 1.7266 1.8136 1.8136 2.1294 2.1294 2.6524 2.6524 2.9783 2.9783 3.0061 3.0061 3.4198 3.4198 5.0388 5.0388 5.7852 5.7852 5.8526 5.8526 5.8527 5.8527 5.9047 5.9047 6.2172 6.2172 k = 0.0000 0.0000 0.4322 ( 12232 PWs) bands (ev): -8.6810 -8.6810 -8.4203 -8.4203 -8.1237 -8.1237 -8.1196 -8.1196 -8.0954 -8.0954 -8.0881 -8.0881 -0.0366 -0.0366 0.1306 0.1306 0.3074 0.3074 0.3336 0.3336 0.5456 0.5456 0.6785 0.6785 0.7348 0.7348 1.3089 1.3089 1.4136 1.4136 1.5052 1.5052 1.6303 1.6303 1.7514 1.7514 1.7587 1.7587 2.0887 2.0887 2.6949 2.6949 2.9878 2.9878 3.0261 3.0261 3.3954 3.3954 5.1224 5.1224 5.7800 5.7800 5.8397 5.8397 5.8479 5.8479 5.8856 5.8856 6.1200 6.1200 k = 0.0000 0.0000 0.4549 ( 12244 PWs) bands (ev): -8.6567 -8.6567 -8.4469 -8.4469 -8.1209 -8.1209 -8.1165 -8.1165 -8.0981 -8.0981 -8.0911 -8.0911 0.0070 0.0070 0.1465 0.1465 0.3030 0.3030 0.3085 0.3085 0.5917 0.5917 0.6858 0.6858 0.7177 0.7177 1.2411 1.2411 1.4292 1.4292 1.5148 1.5148 1.6171 1.6171 1.7067 1.7067 1.7781 1.7781 2.0490 2.0490 2.7353 2.7353 2.9687 2.9687 3.0725 3.0725 3.3689 3.3689 5.2086 5.2086 5.7770 5.7770 5.8273 5.8273 5.8458 5.8458 5.8605 5.8605 6.0287 6.0287 k = 0.0000 0.0000 0.4777 ( 12250 PWs) bands (ev): -8.6318 -8.6318 -8.4737 -8.4737 -8.1180 -8.1180 -8.1133 -8.1133 -8.1008 -8.1008 -8.0941 -8.0941 0.0508 0.0508 0.1632 0.1632 0.2828 0.2828 0.2844 0.2844 0.6300 0.6300 0.7024 0.7024 0.7170 0.7170 1.1683 1.1683 1.4493 1.4493 1.5255 1.5255 1.6035 1.6035 1.6582 1.6582 1.8067 1.8067 2.0105 2.0105 2.7734 2.7734 2.9480 2.9480 3.1171 3.1171 3.3400 3.3400 5.2974 5.2974 5.7764 5.7764 5.8156 5.8156 5.8199 5.8199 5.8466 5.8466 5.9541 5.9541 k = 0.0000 0.0000 0.5004 ( 12238 PWs) bands (ev): -8.6063 -8.6063 -8.5006 -8.5006 -8.1151 -8.1151 -8.1101 -8.1101 -8.1036 -8.1036 -8.0973 -8.0973 0.0945 0.0945 0.1809 0.1809 0.2532 0.2532 0.2616 0.2616 0.6477 0.6477 0.6890 0.6890 0.7783 0.7783 1.0917 1.0917 1.4739 1.4739 1.5371 1.5371 1.5898 1.5898 1.6135 1.6135 1.8370 1.8370 1.9731 1.9731 2.8090 2.8090 2.9252 2.9252 3.1599 3.1599 3.3088 3.3088 5.3884 5.3884 5.7526 5.7526 5.7781 5.7781 5.8050 5.8050 5.8504 5.8504 5.9080 5.9080 k = 0.0000 0.0000 0.5232 ( 12268 PWs) bands (ev): -8.5803 -8.5803 -8.5274 -8.5274 -8.1122 -8.1122 -8.1068 -8.1068 -8.1065 -8.1065 -8.1004 -8.1004 0.1373 0.1373 0.1995 0.1995 0.2178 0.2178 0.2398 0.2398 0.6578 0.6578 0.6773 0.6773 0.8531 0.8531 1.0125 1.0125 1.5027 1.5027 1.5495 1.5495 1.5726 1.5726 1.5760 1.5760 1.8688 1.8688 1.9370 1.9370 2.8420 2.8420 2.9001 2.9001 3.2005 3.2005 3.2751 3.2751 5.4810 5.4810 5.6667 5.6667 5.7820 5.7820 5.7957 5.7957 5.8572 5.8572 5.8830 5.8830 k = 0.0000 0.0000 0.5459 ( 12256 PWs) bands (ev): -8.5540 -8.5540 -8.5540 -8.5540 -8.1093 -8.1093 -8.1093 -8.1093 -8.1036 -8.1036 -8.1036 -8.1036 0.1787 0.1787 0.1787 0.1787 0.2191 0.2191 0.2191 0.2191 0.6671 0.6671 0.6671 0.6671 0.9324 0.9324 0.9324 0.9324 1.5357 1.5357 1.5357 1.5357 1.5625 1.5625 1.5625 1.5625 1.9022 1.9022 1.9022 1.9022 2.8724 2.8724 2.8724 2.8724 3.2390 3.2390 3.2390 3.2390 5.5744 5.5744 5.5744 5.5744 5.7880 5.7880 5.7880 5.7880 5.8676 5.8676 5.8676 5.8676 k = 0.0000 0.0000 0.5459 ( 12256 PWs) bands (ev): -8.5540 -8.5540 -8.5540 -8.5540 -8.1093 -8.1093 -8.1093 -8.1093 -8.1036 -8.1036 -8.1036 -8.1036 0.1787 0.1787 0.1787 0.1787 0.2191 0.2191 0.2191 0.2191 0.6671 0.6671 0.6671 0.6671 0.9324 0.9324 0.9324 0.9324 1.5357 1.5357 1.5357 1.5357 1.5625 1.5625 1.5625 1.5625 1.9022 1.9022 1.9022 1.9022 2.8724 2.8724 2.8724 2.8724 3.2390 3.2390 3.2390 3.2390 5.5744 5.5744 5.5744 5.5744 5.7880 5.7880 5.7880 5.7880 5.8676 5.8676 5.8676 5.8676 k = 0.0192 0.0111 0.5459 ( 12248 PWs) bands (ev): -8.5536 -8.5536 -8.5536 -8.5536 -8.1096 -8.1096 -8.1096 -8.1096 -8.1039 -8.1039 -8.1038 -8.1038 0.1707 0.1707 0.1707 0.1707 0.2251 0.2251 0.2251 0.2251 0.6699 0.6699 0.6699 0.6699 0.9313 0.9313 0.9313 0.9313 1.5329 1.5329 1.5334 1.5334 1.5655 1.5655 1.5660 1.5660 1.9045 1.9045 1.9045 1.9045 2.8715 2.8715 2.8715 2.8715 3.2377 3.2377 3.2377 3.2377 5.5746 5.5746 5.5746 5.5746 5.7881 5.7881 5.7882 5.7882 5.8679 5.8679 5.8679 5.8679 k = 0.0385 0.0222 0.5459 ( 12244 PWs) bands (ev): -8.5524 -8.5524 -8.5524 -8.5524 -8.1103 -8.1103 -8.1102 -8.1102 -8.1046 -8.1046 -8.1045 -8.1045 0.1536 0.1536 0.1537 0.1537 0.2361 0.2361 0.2362 0.2362 0.6782 0.6782 0.6784 0.6784 0.9281 0.9281 0.9283 0.9283 1.5262 1.5262 1.5292 1.5292 1.5719 1.5719 1.5745 1.5745 1.9111 1.9111 1.9112 1.9112 2.8688 2.8688 2.8690 2.8690 3.2339 3.2339 3.2340 3.2340 5.5750 5.5750 5.5751 5.5751 5.7885 5.7885 5.7888 5.7888 5.8687 5.8687 5.8690 5.8690 k = 0.0577 0.0333 0.5459 ( 12228 PWs) bands (ev): -8.5503 -8.5503 -8.5503 -8.5503 -8.1116 -8.1116 -8.1114 -8.1114 -8.1058 -8.1058 -8.1056 -8.1056 0.1335 0.1335 0.1338 0.1338 0.2463 0.2463 0.2465 0.2465 0.6918 0.6918 0.6923 0.6923 0.9226 0.9226 0.9233 0.9233 1.5179 1.5179 1.5256 1.5256 1.5793 1.5793 1.5856 1.5856 1.9221 1.9221 1.9223 1.9223 2.8641 2.8641 2.8648 2.8648 3.2276 3.2276 3.2280 3.2280 5.5758 5.5758 5.5760 5.5760 5.7887 5.7887 5.7899 5.7899 5.8701 5.8701 5.8710 5.8710 k = 0.0769 0.0444 0.5459 ( 12228 PWs) bands (ev): -8.5475 -8.5475 -8.5475 -8.5475 -8.1134 -8.1134 -8.1130 -8.1130 -8.1075 -8.1075 -8.1070 -8.1070 0.1122 0.1122 0.1129 0.1129 0.2543 0.2543 0.2546 0.2546 0.7102 0.7102 0.7112 0.7112 0.9150 0.9150 0.9165 0.9165 1.5091 1.5091 1.5232 1.5232 1.5871 1.5871 1.5979 1.5979 1.9371 1.9371 1.9377 1.9377 2.8576 2.8576 2.8592 2.8592 3.2189 3.2189 3.2200 3.2200 5.5768 5.5768 5.5774 5.5774 5.7885 5.7885 5.7911 5.7911 5.8719 5.8719 5.8741 5.8741 k = 0.0962 0.0555 0.5459 ( 12222 PWs) bands (ev): -8.5439 -8.5439 -8.5439 -8.5439 -8.1159 -8.1159 -8.1151 -8.1151 -8.1095 -8.1095 -8.1088 -8.1088 0.0907 0.0907 0.0917 0.0917 0.2599 0.2599 0.2603 0.2603 0.7326 0.7326 0.7346 0.7346 0.9055 0.9055 0.9082 0.9082 1.5002 1.5002 1.5223 1.5223 1.5950 1.5950 1.6110 1.6110 1.9560 1.9560 1.9571 1.9571 2.8491 2.8491 2.8523 2.8523 3.2082 3.2082 3.2103 3.2103 5.5781 5.5781 5.5792 5.5792 5.7876 5.7876 5.7923 5.7923 5.8743 5.8743 5.8784 5.8784 k = 0.1154 0.0666 0.5459 ( 12230 PWs) bands (ev): -8.5396 -8.5396 -8.5395 -8.5395 -8.1189 -8.1189 -8.1178 -8.1178 -8.1119 -8.1119 -8.1107 -8.1107 0.0695 0.0695 0.0710 0.0710 0.2632 0.2632 0.2635 0.2635 0.7582 0.7582 0.7615 0.7615 0.8942 0.8942 0.8986 0.8986 1.4913 1.4913 1.5227 1.5227 1.6029 1.6029 1.6243 1.6243 1.9784 1.9784 1.9801 1.9801 2.8387 2.8387 2.8443 2.8443 3.1956 3.1956 3.1992 3.1992 5.5797 5.5797 5.5815 5.5815 5.7856 5.7856 5.7930 5.7930 5.8774 5.8774 5.8837 5.8837 k = 0.1346 0.0777 0.5459 ( 12220 PWs) bands (ev): -8.5344 -8.5344 -8.5344 -8.5344 -8.1227 -8.1227 -8.1212 -8.1212 -8.1144 -8.1144 -8.1129 -8.1129 0.0491 0.0491 0.0509 0.0509 0.2645 0.2645 0.2648 0.2648 0.7857 0.7857 0.7905 0.7905 0.8819 0.8819 0.8887 0.8887 1.4827 1.4827 1.5245 1.5245 1.6110 1.6110 1.6377 1.6377 2.0039 2.0039 2.0063 2.0063 2.8266 2.8266 2.8355 2.8355 3.1814 3.1814 3.1872 3.1872 5.5815 5.5815 5.5844 5.5844 5.7824 5.7824 5.7930 5.7930 5.8811 5.8811 5.8900 5.8900 k = 0.1538 0.0888 0.5459 ( 12220 PWs) bands (ev): -8.5286 -8.5286 -8.5286 -8.5286 -8.1270 -8.1270 -8.1252 -8.1252 -8.1170 -8.1170 -8.1153 -8.1153 0.0295 0.0295 0.0319 0.0319 0.2645 0.2645 0.2647 0.2647 0.8117 0.8117 0.8179 0.8179 0.8713 0.8713 0.8814 0.8814 1.4743 1.4743 1.5272 1.5272 1.6194 1.6194 1.6510 1.6510 2.0322 2.0322 2.0352 2.0352 2.8128 2.8128 2.8262 2.8262 3.1659 3.1659 3.1747 3.1747 5.5838 5.5838 5.5878 5.5878 5.7780 5.7780 5.7919 5.7919 5.8854 5.8854 5.8969 5.8969 k = 0.1731 0.0999 0.5459 ( 12208 PWs) bands (ev): -8.5221 -8.5221 -8.5220 -8.5220 -8.1321 -8.1321 -8.1301 -8.1301 -8.1197 -8.1197 -8.1178 -8.1178 0.0111 0.0111 0.0139 0.0139 0.2635 0.2635 0.2635 0.2635 0.8242 0.8242 0.8314 0.8314 0.8740 0.8740 0.8885 0.8885 1.4663 1.4663 1.5306 1.5306 1.6279 1.6279 1.6639 1.6639 2.0627 2.0627 2.0661 2.0661 2.7976 2.7976 2.8169 2.8169 3.1493 3.1493 3.1619 3.1619 5.5864 5.5864 5.5918 5.5918 5.7724 5.7724 5.7897 5.7897 5.8901 5.8901 5.9042 5.9042 k = 0.1923 0.1110 0.5459 ( 12212 PWs) bands (ev): -8.5149 -8.5149 -8.5148 -8.5148 -8.1377 -8.1377 -8.1356 -8.1356 -8.1224 -8.1224 -8.1203 -8.1203 -0.0061 -0.0061 -0.0028 -0.0028 0.2619 0.2619 0.2621 0.2621 0.8148 0.8148 0.8245 0.8245 0.8978 0.8978 0.9158 0.9158 1.4587 1.4587 1.5346 1.5346 1.6368 1.6368 1.6765 1.6765 2.0950 2.0950 2.0984 2.0984 2.7812 2.7812 2.8080 2.8080 3.1318 3.1318 3.1491 3.1491 5.5893 5.5893 5.5964 5.5964 5.7656 5.7656 5.7864 5.7864 5.8949 5.8949 5.9114 5.9114 k = 0.2115 0.1221 0.5459 ( 12208 PWs) bands (ev): -8.5071 -8.5071 -8.5070 -8.5070 -8.1439 -8.1439 -8.1418 -8.1418 -8.1251 -8.1251 -8.1230 -8.1230 -0.0219 -0.0219 -0.0183 -0.0183 0.2602 0.2602 0.2608 0.2608 0.7970 0.7970 0.8093 0.8093 0.9287 0.9287 0.9509 0.9509 1.4515 1.4515 1.5389 1.5389 1.6460 1.6460 1.6887 1.6887 2.1285 2.1285 2.1312 2.1312 2.7642 2.7642 2.8001 2.8001 3.1137 3.1137 3.1367 3.1367 5.5926 5.5926 5.6016 5.6016 5.7578 5.7578 5.7819 5.7819 5.8996 5.8996 5.9182 5.9182 k = 0.2308 0.1332 0.5459 ( 12198 PWs) bands (ev): -8.4987 -8.4987 -8.4986 -8.4986 -8.1508 -8.1508 -8.1486 -8.1486 -8.1277 -8.1277 -8.1257 -8.1257 -0.0364 -0.0364 -0.0324 -0.0324 0.2589 0.2589 0.2599 0.2599 0.7762 0.7762 0.7907 0.7907 0.9610 0.9610 0.9881 0.9881 1.4448 1.4448 1.5432 1.5432 1.6555 1.6555 1.7003 1.7003 2.1626 2.1626 2.1638 2.1638 2.7470 2.7470 2.7938 2.7938 3.0951 3.0951 3.1248 3.1248 5.5962 5.5962 5.6075 5.6075 5.7490 5.7490 5.7766 5.7766 5.9038 5.9038 5.9243 5.9243 k = 0.2500 0.1443 0.5459 ( 12194 PWs) bands (ev): -8.4898 -8.4898 -8.4896 -8.4896 -8.1582 -8.1582 -8.1560 -8.1560 -8.1304 -8.1304 -8.1284 -8.1284 -0.0496 -0.0496 -0.0454 -0.0454 0.2584 0.2584 0.2599 0.2599 0.7537 0.7537 0.7702 0.7702 0.9931 0.9931 1.0258 1.0258 1.4387 1.4387 1.5475 1.5475 1.6652 1.6652 1.7114 1.7114 2.1953 2.1953 2.1968 2.1968 2.7301 2.7301 2.7897 2.7897 3.0762 3.0762 3.1135 3.1135 5.6000 5.6000 5.6139 5.6139 5.7394 5.7394 5.7707 5.7707 5.9071 5.9071 5.9293 5.9293 k = 0.2692 0.1554 0.5459 ( 12196 PWs) bands (ev): -8.4804 -8.4804 -8.4802 -8.4802 -8.1661 -8.1661 -8.1640 -8.1640 -8.1330 -8.1330 -8.1310 -8.1310 -0.0615 -0.0615 -0.0571 -0.0571 0.2590 0.2590 0.2610 0.2610 0.7300 0.7300 0.7481 0.7481 1.0243 1.0243 1.0631 1.0631 1.4333 1.4333 1.5515 1.5515 1.6751 1.6751 1.7218 1.7218 2.2248 2.2248 2.2301 2.2301 2.7144 2.7144 2.7885 2.7885 3.0570 3.0570 3.1029 3.1029 5.6038 5.6038 5.6208 5.6208 5.7293 5.7293 5.7645 5.7645 5.9095 5.9095 5.9329 5.9329 k = 0.2885 0.1665 0.5459 ( 12182 PWs) bands (ev): -8.4706 -8.4706 -8.4704 -8.4704 -8.1744 -8.1744 -8.1724 -8.1724 -8.1354 -8.1354 -8.1336 -8.1336 -0.0721 -0.0721 -0.0677 -0.0677 0.2609 0.2609 0.2636 0.2636 0.7054 0.7054 0.7248 0.7248 1.0541 1.0541 1.0992 1.0992 1.4288 1.4288 1.5551 1.5551 1.6851 1.6851 1.7315 1.7315 2.2516 2.2516 2.2619 2.2619 2.7004 2.7004 2.7905 2.7905 3.0377 3.0377 3.0930 3.0930 5.6075 5.6075 5.6281 5.6281 5.7190 5.7190 5.7584 5.7584 5.9105 5.9105 5.9351 5.9351 k = 0.3077 0.1776 0.5459 ( 12180 PWs) bands (ev): -8.4604 -8.4604 -8.4602 -8.4602 -8.1832 -8.1832 -8.1813 -8.1813 -8.1378 -8.1378 -8.1361 -8.1361 -0.0816 -0.0816 -0.0772 -0.0772 0.2643 0.2643 0.2679 0.2679 0.6801 0.6801 0.7005 0.7005 1.0823 1.0823 1.1334 1.1334 1.4255 1.4255 1.5579 1.5579 1.6951 1.6951 1.7404 1.7404 2.2751 2.2751 2.2912 2.2912 2.6892 2.6892 2.7961 2.7961 3.0184 3.0184 3.0837 3.0837 5.6107 5.6107 5.6353 5.6353 5.7091 5.7091 5.7530 5.7530 5.9101 5.9101 5.9355 5.9355 k = 0.3269 0.1887 0.5459 ( 12162 PWs) bands (ev): -8.4501 -8.4501 -8.4498 -8.4498 -8.1923 -8.1923 -8.1905 -8.1905 -8.1400 -8.1400 -8.1384 -8.1384 -0.0900 -0.0900 -0.0857 -0.0857 0.2695 0.2695 0.2739 0.2739 0.6542 0.6542 0.6753 0.6753 1.1085 1.1085 1.1650 1.1650 1.4236 1.4236 1.5599 1.5599 1.7051 1.7051 1.7484 1.7484 2.2951 2.2951 2.3169 2.3169 2.6816 2.6816 2.8052 2.8052 2.9992 2.9992 3.0750 3.0750 5.6131 5.6131 5.6415 5.6415 5.7006 5.7006 5.7487 5.7487 5.9083 5.9083 5.9342 5.9342 k = 0.3462 0.1999 0.5459 ( 12160 PWs) bands (ev): -8.4395 -8.4395 -8.4392 -8.4392 -8.2017 -8.2017 -8.1999 -8.1999 -8.1421 -8.1421 -8.1406 -8.1406 -0.0973 -0.0973 -0.0932 -0.0932 0.2764 0.2764 0.2818 0.2818 0.6281 0.6281 0.6495 0.6495 1.1327 1.1327 1.1933 1.1933 1.4238 1.4238 1.5608 1.5608 1.7148 1.7148 1.7555 1.7555 2.3116 2.3116 2.3384 2.3384 2.6784 2.6784 2.8171 2.8171 2.9805 2.9805 3.0667 3.0667 5.6145 5.6145 5.6452 5.6452 5.6955 5.6955 5.7461 5.7461 5.9050 5.9050 5.9312 5.9312 k = 0.3654 0.2110 0.5459 ( 12164 PWs) bands (ev): -8.4290 -8.4290 -8.4287 -8.4287 -8.2111 -8.2111 -8.2095 -8.2095 -8.1439 -8.1439 -8.1426 -8.1426 -0.1036 -0.1036 -0.0998 -0.0998 0.2852 0.2852 0.2916 0.2916 0.6019 0.6019 0.6233 0.6233 1.1547 1.1547 1.2173 1.2173 1.4265 1.4265 1.5603 1.5603 1.7243 1.7243 1.7616 1.7616 2.3248 2.3248 2.3549 2.3549 2.6801 2.6801 2.8308 2.8308 2.9629 2.9629 3.0587 3.0587 5.6146 5.6146 5.6444 5.6444 5.6956 5.6956 5.7454 5.7454 5.9004 5.9004 5.9264 5.9264 k = 0.3846 0.2221 0.5459 ( 12168 PWs) bands (ev): -8.4187 -8.4187 -8.4183 -8.4183 -8.2205 -8.2205 -8.2190 -8.2190 -8.1455 -8.1455 -8.1444 -8.1444 -0.1089 -0.1089 -0.1055 -0.1055 0.2958 0.2958 0.3032 0.3032 0.5760 0.5760 0.5969 0.5969 1.1747 1.1747 1.2363 1.2363 1.4322 1.4322 1.5584 1.5584 1.7334 1.7334 1.7666 1.7666 2.3352 2.3352 2.3664 2.3664 2.6868 2.6868 2.8441 2.8441 2.9476 2.9476 3.0507 3.0507 5.6136 5.6136 5.6395 5.6395 5.7009 5.7009 5.7467 5.7467 5.8948 5.8948 5.9202 5.9202 k = 0.4038 0.2332 0.5459 ( 12164 PWs) bands (ev): -8.4087 -8.4087 -8.4083 -8.4083 -8.2296 -8.2296 -8.2283 -8.2283 -8.1469 -8.1469 -8.1460 -8.1460 -0.1134 -0.1134 -0.1104 -0.1104 0.3080 0.3080 0.3164 0.3164 0.5507 0.5507 0.5708 0.5708 1.1926 1.1926 1.2499 1.2499 1.4410 1.4410 1.5547 1.5547 1.7419 1.7419 1.7704 1.7704 2.3434 2.3434 2.3733 2.3733 2.6980 2.6980 2.8531 2.8531 2.9377 2.9377 3.0424 3.0424 5.6116 5.6116 5.6326 5.6326 5.7094 5.7094 5.7495 5.7495 5.8886 5.8886 5.9127 5.9127 k = 0.4231 0.2443 0.5459 ( 12156 PWs) bands (ev): -8.3994 -8.3994 -8.3991 -8.3991 -8.2381 -8.2381 -8.2370 -8.2370 -8.1481 -8.1481 -8.1473 -8.1473 -0.1169 -0.1169 -0.1145 -0.1145 0.3217 0.3217 0.3308 0.3308 0.5265 0.5265 0.5454 0.5454 1.2084 1.2084 1.2582 1.2582 1.4527 1.4527 1.5493 1.5493 1.7496 1.7496 1.7730 1.7730 2.3501 2.3501 2.3764 2.3764 2.7128 2.7128 2.8530 2.8530 2.9371 2.9371 3.0337 3.0337 5.6094 5.6094 5.6253 5.6253 5.7193 5.7193 5.7532 5.7532 5.8824 5.8824 5.9044 5.9044 k = 0.4423 0.2554 0.5459 ( 12160 PWs) bands (ev): -8.3913 -8.3913 -8.3910 -8.3910 -8.2457 -8.2457 -8.2448 -8.2448 -8.1490 -8.1490 -8.1484 -8.1484 -0.1195 -0.1195 -0.1177 -0.1177 0.3362 0.3362 0.3457 0.3457 0.5042 0.5042 0.5212 0.5212 1.2223 1.2223 1.2618 1.2618 1.4664 1.4664 1.5420 1.5420 1.7565 1.7565 1.7744 1.7744 2.3557 2.3557 2.3767 2.3767 2.7301 2.7301 2.8430 2.8430 2.9459 2.9459 3.0241 3.0241 5.6073 5.6073 5.6187 5.6187 5.7297 5.7297 5.7566 5.7566 5.8770 5.8770 5.8957 5.8957 k = 0.4615 0.2665 0.5459 ( 12176 PWs) bands (ev): -8.3848 -8.3848 -8.3845 -8.3845 -8.2517 -8.2517 -8.2510 -8.2510 -8.1496 -8.1496 -8.1492 -8.1492 -0.1213 -0.1213 -0.1201 -0.1201 0.3508 0.3508 0.3595 0.3595 0.4855 0.4855 0.4992 0.4992 1.2343 1.2343 1.2616 1.2616 1.4809 1.4809 1.5328 1.5328 1.7625 1.7625 1.7745 1.7745 2.3605 2.3605 2.3752 2.3752 2.7492 2.7492 2.8273 2.8273 2.9593 2.9593 3.0134 3.0134 5.6059 5.6059 5.6132 5.6132 5.7395 5.7395 5.7586 5.7586 5.8734 5.8734 5.8874 5.8874 k = 0.4808 0.2776 0.5459 ( 12184 PWs) bands (ev): -8.3804 -8.3804 -8.3803 -8.3803 -8.2556 -8.2556 -8.2552 -8.2552 -8.1499 -8.1499 -8.1497 -8.1497 -0.1223 -0.1223 -0.1216 -0.1216 0.3635 0.3635 0.3692 0.3692 0.4733 0.4733 0.4816 0.4816 1.2443 1.2443 1.2583 1.2583 1.4955 1.4955 1.5219 1.5219 1.7673 1.7673 1.7734 1.7734 2.3649 2.3649 2.3724 2.3724 2.7690 2.7690 2.8088 2.8088 2.9739 2.9739 3.0015 3.0015 5.6056 5.6056 5.6091 5.6091 5.7481 5.7481 5.7581 5.7581 5.8726 5.8726 5.8801 5.8801 k = 0.5000 0.2887 0.5459 ( 12192 PWs) bands (ev): -8.3789 -8.3789 -8.3789 -8.3789 -8.2568 -8.2568 -8.2568 -8.2568 -8.1500 -8.1500 -8.1500 -8.1500 -0.1224 -0.1224 -0.1224 -0.1224 0.3709 0.3709 0.3709 0.3709 0.4717 0.4717 0.4717 0.4717 1.2524 1.2524 1.2524 1.2524 1.5093 1.5093 1.5093 1.5093 1.7709 1.7709 1.7709 1.7709 2.3689 2.3689 2.3689 2.3689 2.7891 2.7891 2.7891 2.7891 2.9882 2.9882 2.9882 2.9882 5.6066 5.6066 5.6066 5.6066 5.7545 5.7545 5.7545 5.7545 5.8749 5.8749 5.8749 5.8749 k = 0.5000 0.2887 0.5459 ( 12192 PWs) bands (ev): -8.3789 -8.3789 -8.3789 -8.3789 -8.2568 -8.2568 -8.2568 -8.2568 -8.1500 -8.1500 -8.1500 -8.1500 -0.1224 -0.1224 -0.1224 -0.1224 0.3709 0.3709 0.3709 0.3709 0.4717 0.4717 0.4717 0.4717 1.2524 1.2524 1.2524 1.2524 1.5093 1.5093 1.5093 1.5093 1.7709 1.7709 1.7709 1.7709 2.3689 2.3689 2.3689 2.3689 2.7891 2.7891 2.7891 2.7891 2.9882 2.9882 2.9882 2.9882 5.6066 5.6066 5.6066 5.6066 5.7545 5.7545 5.7545 5.7545 5.8749 5.8749 5.8749 5.8749 k = 0.4889 0.3079 0.5459 ( 12192 PWs) bands (ev): -8.3787 -8.3787 -8.3787 -8.3787 -8.2566 -8.2566 -8.2566 -8.2566 -8.1504 -8.1504 -8.1504 -8.1504 -0.1213 -0.1213 -0.1213 -0.1213 0.3702 0.3702 0.3702 0.3702 0.4700 0.4700 0.4700 0.4700 1.2536 1.2536 1.2536 1.2536 1.5091 1.5091 1.5091 1.5091 1.7707 1.7707 1.7707 1.7707 2.3692 2.3692 2.3692 2.3692 2.7896 2.7896 2.7896 2.7896 2.9887 2.9887 2.9887 2.9887 5.6068 5.6068 5.6068 5.6068 5.7540 5.7540 5.7540 5.7540 5.8746 5.8746 5.8746 5.8746 k = 0.4778 0.3272 0.5459 ( 12192 PWs) bands (ev): -8.3780 -8.3780 -8.3780 -8.3780 -8.2561 -8.2561 -8.2561 -8.2561 -8.1517 -8.1517 -8.1517 -8.1517 -0.1180 -0.1180 -0.1180 -0.1180 0.3684 0.3684 0.3684 0.3684 0.4652 0.4652 0.4652 0.4652 1.2572 1.2572 1.2572 1.2572 1.5084 1.5084 1.5084 1.5084 1.7701 1.7701 1.7701 1.7701 2.3703 2.3703 2.3703 2.3703 2.7910 2.7910 2.7910 2.7910 2.9899 2.9899 2.9899 2.9899 5.6075 5.6075 5.6075 5.6075 5.7527 5.7527 5.7527 5.7527 5.8736 5.8736 5.8736 5.8736 k = 0.4667 0.3464 0.5459 ( 12178 PWs) bands (ev): -8.3769 -8.3769 -8.3769 -8.3769 -8.2552 -8.2552 -8.2552 -8.2552 -8.1538 -8.1538 -8.1538 -8.1538 -0.1126 -0.1126 -0.1126 -0.1126 0.3653 0.3653 0.3653 0.3653 0.4574 0.4574 0.4574 0.4574 1.2629 1.2629 1.2629 1.2629 1.5072 1.5072 1.5072 1.5072 1.7692 1.7692 1.7692 1.7692 2.3720 2.3720 2.3720 2.3720 2.7933 2.7933 2.7933 2.7933 2.9919 2.9919 2.9919 2.9919 5.6086 5.6086 5.6086 5.6086 5.7504 5.7504 5.7504 5.7504 5.8719 5.8719 5.8719 5.8719 k = 0.4556 0.3657 0.5459 ( 12174 PWs) bands (ev): -8.3753 -8.3753 -8.3753 -8.3753 -8.2539 -8.2539 -8.2539 -8.2539 -8.1568 -8.1568 -8.1568 -8.1568 -0.1051 -0.1051 -0.1051 -0.1051 0.3609 0.3609 0.3609 0.3609 0.4471 0.4471 0.4471 0.4471 1.2704 1.2704 1.2704 1.2704 1.5058 1.5058 1.5058 1.5058 1.7680 1.7680 1.7680 1.7680 2.3743 2.3743 2.3743 2.3743 2.7963 2.7963 2.7963 2.7963 2.9948 2.9948 2.9948 2.9948 5.6102 5.6102 5.6102 5.6102 5.7471 5.7471 5.7471 5.7471 5.8697 5.8697 5.8697 5.8697 k = 0.4444 0.3849 0.5459 ( 12178 PWs) bands (ev): -8.3734 -8.3734 -8.3734 -8.3734 -8.2523 -8.2523 -8.2523 -8.2523 -8.1605 -8.1605 -8.1605 -8.1605 -0.0958 -0.0958 -0.0958 -0.0958 0.3553 0.3553 0.3553 0.3553 0.4348 0.4348 0.4348 0.4348 1.2792 1.2792 1.2792 1.2792 1.5041 1.5041 1.5041 1.5041 1.7666 1.7666 1.7666 1.7666 2.3771 2.3771 2.3771 2.3771 2.7998 2.7998 2.7998 2.7998 2.9983 2.9983 2.9983 2.9983 5.6124 5.6124 5.6124 5.6124 5.7430 5.7430 5.7430 5.7430 5.8671 5.8671 5.8671 5.8671 k = 0.4333 0.4041 0.5459 ( 12182 PWs) bands (ev): -8.3711 -8.3711 -8.3711 -8.3711 -8.2504 -8.2504 -8.2504 -8.2504 -8.1650 -8.1650 -8.1650 -8.1650 -0.0847 -0.0847 -0.0847 -0.0847 0.3485 0.3485 0.3485 0.3485 0.4211 0.4211 0.4211 0.4211 1.2890 1.2890 1.2890 1.2890 1.5023 1.5023 1.5023 1.5023 1.7651 1.7651 1.7651 1.7651 2.3801 2.3801 2.3801 2.3801 2.8037 2.8037 2.8037 2.8037 3.0026 3.0026 3.0026 3.0026 5.6150 5.6150 5.6150 5.6150 5.7379 5.7379 5.7379 5.7379 5.8640 5.8640 5.8640 5.8640 k = 0.4222 0.4234 0.5459 ( 12182 PWs) bands (ev): -8.3685 -8.3685 -8.3685 -8.3685 -8.2481 -8.2481 -8.2481 -8.2481 -8.1701 -8.1701 -8.1701 -8.1701 -0.0722 -0.0722 -0.0722 -0.0722 0.3405 0.3405 0.3405 0.3405 0.4066 0.4066 0.4066 0.4066 1.2991 1.2991 1.2991 1.2991 1.5005 1.5005 1.5005 1.5005 1.7635 1.7635 1.7635 1.7635 2.3833 2.3833 2.3833 2.3833 2.8076 2.8076 2.8076 2.8076 3.0073 3.0073 3.0073 3.0073 5.6183 5.6183 5.6183 5.6183 5.7321 5.7321 5.7321 5.7321 5.8608 5.8608 5.8608 5.8608 k = 0.4111 0.4426 0.5459 ( 12162 PWs) bands (ev): -8.3657 -8.3657 -8.3657 -8.3657 -8.2456 -8.2456 -8.2456 -8.2456 -8.1758 -8.1758 -8.1758 -8.1758 -0.0586 -0.0586 -0.0586 -0.0586 0.3315 0.3315 0.3315 0.3315 0.3920 0.3920 0.3920 0.3920 1.3091 1.3091 1.3091 1.3091 1.4990 1.4990 1.4990 1.4990 1.7620 1.7620 1.7620 1.7620 2.3865 2.3865 2.3865 2.3865 2.8115 2.8115 2.8115 2.8115 3.0125 3.0125 3.0125 3.0125 5.6220 5.6220 5.6220 5.6220 5.7255 5.7255 5.7255 5.7255 5.8574 5.8574 5.8574 5.8574 k = 0.4000 0.4619 0.5459 ( 12154 PWs) bands (ev): -8.3627 -8.3627 -8.3627 -8.3627 -8.2427 -8.2427 -8.2427 -8.2427 -8.1820 -8.1820 -8.1820 -8.1820 -0.0443 -0.0443 -0.0443 -0.0443 0.3218 0.3218 0.3218 0.3218 0.3778 0.3778 0.3778 0.3778 1.3185 1.3185 1.3185 1.3185 1.4977 1.4977 1.4977 1.4977 1.7606 1.7606 1.7606 1.7606 2.3896 2.3896 2.3896 2.3896 2.8151 2.8151 2.8151 2.8151 3.0178 3.0178 3.0178 3.0178 5.6263 5.6263 5.6263 5.6263 5.7185 5.7185 5.7185 5.7185 5.8540 5.8540 5.8540 5.8540 k = 0.3889 0.4811 0.5459 ( 12166 PWs) bands (ev): -8.3596 -8.3596 -8.3596 -8.3596 -8.2395 -8.2395 -8.2395 -8.2395 -8.1885 -8.1885 -8.1885 -8.1885 -0.0300 -0.0300 -0.0300 -0.0300 0.3120 0.3120 0.3120 0.3120 0.3643 0.3643 0.3643 0.3643 1.3271 1.3271 1.3271 1.3271 1.4968 1.4968 1.4968 1.4968 1.7593 1.7593 1.7593 1.7593 2.3924 2.3924 2.3924 2.3924 2.8184 2.8184 2.8184 2.8184 3.0230 3.0230 3.0230 3.0230 5.6309 5.6309 5.6309 5.6309 5.7112 5.7112 5.7112 5.7112 5.8507 5.8507 5.8507 5.8507 k = 0.3778 0.5004 0.5459 ( 12166 PWs) bands (ev): -8.3566 -8.3566 -8.3566 -8.3566 -8.2360 -8.2360 -8.2360 -8.2360 -8.1952 -8.1952 -8.1952 -8.1952 -0.0165 -0.0165 -0.0165 -0.0165 0.3031 0.3031 0.3031 0.3031 0.3517 0.3517 0.3517 0.3517 1.3343 1.3343 1.3343 1.3343 1.4964 1.4964 1.4964 1.4964 1.7583 1.7583 1.7583 1.7583 2.3948 2.3948 2.3948 2.3948 2.8213 2.8213 2.8213 2.8213 3.0277 3.0277 3.0277 3.0277 5.6358 5.6358 5.6358 5.6358 5.7039 5.7039 5.7039 5.7039 5.8476 5.8476 5.8476 5.8476 k = 0.3667 0.5196 0.5459 ( 12158 PWs) bands (ev): -8.3539 -8.3539 -8.3539 -8.3539 -8.2324 -8.2324 -8.2324 -8.2324 -8.2018 -8.2018 -8.2018 -8.2018 -0.0045 -0.0045 -0.0045 -0.0045 0.2963 0.2963 0.2963 0.2963 0.3400 0.3400 0.3400 0.3400 1.3401 1.3401 1.3401 1.3401 1.4963 1.4963 1.4963 1.4963 1.7575 1.7575 1.7575 1.7575 2.3969 2.3969 2.3969 2.3969 2.8236 2.8236 2.8236 2.8236 3.0318 3.0318 3.0318 3.0318 5.6405 5.6405 5.6405 5.6405 5.6973 5.6973 5.6973 5.6973 5.8449 5.8449 5.8449 5.8449 k = 0.3556 0.5389 0.5459 ( 12154 PWs) bands (ev): -8.3515 -8.3515 -8.3515 -8.3515 -8.2285 -8.2285 -8.2285 -8.2285 -8.2082 -8.2082 -8.2082 -8.2082 0.0049 0.0049 0.0049 0.0049 0.2927 0.2927 0.2927 0.2927 0.3293 0.3293 0.3293 0.3293 1.3442 1.3442 1.3442 1.3442 1.4966 1.4966 1.4966 1.4966 1.7569 1.7569 1.7569 1.7569 2.3984 2.3984 2.3984 2.3984 2.8254 2.8254 2.8254 2.8254 3.0349 3.0349 3.0349 3.0349 5.6447 5.6447 5.6447 5.6447 5.6917 5.6917 5.6917 5.6917 5.8427 5.8427 5.8427 5.8427 k = 0.3444 0.5581 0.5459 ( 12150 PWs) bands (ev): -8.3499 -8.3499 -8.3499 -8.3499 -8.2246 -8.2246 -8.2246 -8.2246 -8.2138 -8.2138 -8.2138 -8.2138 0.0108 0.0108 0.0108 0.0108 0.2929 0.2929 0.2929 0.2929 0.3202 0.3202 0.3202 0.3202 1.3467 1.3467 1.3467 1.3467 1.4968 1.4968 1.4968 1.4968 1.7566 1.7566 1.7566 1.7566 2.3993 2.3993 2.3993 2.3993 2.8265 2.8265 2.8265 2.8265 3.0369 3.0369 3.0369 3.0369 5.6475 5.6475 5.6475 5.6475 5.6880 5.6880 5.6880 5.6880 5.8413 5.8413 5.8413 5.8413 k = 0.3333 0.5774 0.5459 ( 12144 PWs) bands (ev): -8.3493 -8.3493 -8.3493 -8.3493 -8.2221 -8.2221 -8.2221 -8.2221 -8.2169 -8.2169 -8.2169 -8.2169 0.0127 0.0127 0.0127 0.0127 0.2944 0.2944 0.2944 0.2944 0.3156 0.3156 0.3156 0.3156 1.3476 1.3476 1.3476 1.3476 1.4970 1.4970 1.4970 1.4970 1.7565 1.7565 1.7565 1.7565 2.3996 2.3996 2.3996 2.3996 2.8269 2.8269 2.8269 2.8269 3.0375 3.0375 3.0375 3.0375 5.6485 5.6485 5.6485 5.6485 5.6868 5.6868 5.6868 5.6868 5.8407 5.8407 5.8407 5.8407 k = 0.3333 0.5774 0.5459 ( 12144 PWs) bands (ev): -8.3493 -8.3493 -8.3493 -8.3493 -8.2221 -8.2221 -8.2221 -8.2221 -8.2169 -8.2169 -8.2169 -8.2169 0.0127 0.0127 0.0127 0.0127 0.2944 0.2944 0.2944 0.2944 0.3156 0.3156 0.3156 0.3156 1.3476 1.3476 1.3476 1.3476 1.4970 1.4970 1.4970 1.4970 1.7565 1.7565 1.7565 1.7565 2.3996 2.3996 2.3996 2.3996 2.8269 2.8269 2.8269 2.8269 3.0375 3.0375 3.0375 3.0375 5.6485 5.6485 5.6485 5.6485 5.6868 5.6868 5.6868 5.6868 5.8407 5.8407 5.8407 5.8407 k = 0.3218 0.5574 0.5459 ( 12152 PWs) bands (ev): -8.3501 -8.3501 -8.3501 -8.3501 -8.2242 -8.2242 -8.2242 -8.2242 -8.2140 -8.2140 -8.2140 -8.2140 0.0108 0.0108 0.0108 0.0108 0.2909 0.2909 0.2909 0.2909 0.3223 0.3223 0.3223 0.3223 1.3467 1.3467 1.3467 1.3467 1.4968 1.4968 1.4968 1.4968 1.7566 1.7566 1.7566 1.7566 2.3992 2.3992 2.3992 2.3992 2.8264 2.8264 2.8264 2.8264 3.0369 3.0369 3.0369 3.0369 5.6477 5.6477 5.6477 5.6477 5.6879 5.6879 5.6879 5.6879 5.8414 5.8414 5.8414 5.8414 k = 0.3103 0.5375 0.5459 ( 12148 PWs) bands (ev): -8.3525 -8.3525 -8.3525 -8.3525 -8.2263 -8.2263 -8.2263 -8.2263 -8.2094 -8.2094 -8.2094 -8.2094 0.0055 0.0055 0.0055 0.0055 0.2836 0.2836 0.2836 0.2836 0.3386 0.3386 0.3386 0.3386 1.3440 1.3440 1.3440 1.3440 1.4960 1.4960 1.4960 1.4960 1.7568 1.7568 1.7568 1.7568 2.3983 2.3983 2.3983 2.3983 2.8248 2.8248 2.8248 2.8248 3.0350 3.0350 3.0350 3.0350 5.6459 5.6459 5.6459 5.6459 5.6902 5.6902 5.6902 5.6902 5.8435 5.8435 5.8435 5.8435 k = 0.2989 0.5176 0.5459 ( 12158 PWs) bands (ev): -8.3567 -8.3567 -8.3567 -8.3567 -8.2269 -8.2269 -8.2269 -8.2269 -8.2044 -8.2044 -8.2044 -8.2044 -0.0022 -0.0022 -0.0022 -0.0022 0.2757 0.2757 0.2757 0.2757 0.3604 0.3604 0.3604 0.3604 1.3393 1.3393 1.3393 1.3393 1.4946 1.4946 1.4946 1.4946 1.7570 1.7570 1.7570 1.7570 2.3966 2.3966 2.3966 2.3966 2.8218 2.8218 2.8218 2.8218 3.0322 3.0322 3.0322 3.0322 5.6440 5.6440 5.6440 5.6440 5.6929 5.6929 5.6929 5.6929 5.8471 5.8471 5.8471 5.8471 k = 0.2874 0.4977 0.5459 ( 12166 PWs) bands (ev): -8.3626 -8.3626 -8.3626 -8.3626 -8.2258 -8.2258 -8.2258 -8.2258 -8.1993 -8.1993 -8.1993 -8.1993 -0.0112 -0.0112 -0.0112 -0.0112 0.2681 0.2681 0.2681 0.2681 0.3858 0.3858 0.3858 0.3858 1.3326 1.3326 1.3326 1.3326 1.4926 1.4926 1.4926 1.4926 1.7572 1.7572 1.7572 1.7572 2.3943 2.3943 2.3943 2.3943 2.8172 2.8172 2.8172 2.8172 3.0291 3.0291 3.0291 3.0291 5.6425 5.6425 5.6425 5.6425 5.6954 5.6954 5.6954 5.6954 5.8523 5.8523 5.8523 5.8523 k = 0.2759 0.4778 0.5459 ( 12174 PWs) bands (ev): -8.3701 -8.3701 -8.3701 -8.3701 -8.2232 -8.2232 -8.2232 -8.2232 -8.1940 -8.1940 -8.1940 -8.1940 -0.0207 -0.0207 -0.0207 -0.0207 0.2612 0.2612 0.2612 0.2612 0.4138 0.4138 0.4138 0.4138 1.3235 1.3235 1.3235 1.3235 1.4902 1.4902 1.4902 1.4902 1.7571 1.7571 1.7571 1.7571 2.3912 2.3912 2.3912 2.3912 2.8107 2.8107 2.8107 2.8107 3.0261 3.0261 3.0261 3.0261 5.6414 5.6414 5.6414 5.6414 5.6974 5.6974 5.6974 5.6974 5.8589 5.8589 5.8589 5.8589 k = 0.2644 0.4579 0.5459 ( 12178 PWs) bands (ev): -8.3788 -8.3788 -8.3788 -8.3788 -8.2193 -8.2193 -8.2193 -8.2193 -8.1886 -8.1886 -8.1886 -8.1886 -0.0300 -0.0300 -0.0300 -0.0300 0.2551 0.2551 0.2551 0.2551 0.4435 0.4435 0.4435 0.4435 1.3118 1.3118 1.3118 1.3118 1.4876 1.4876 1.4876 1.4876 1.7565 1.7565 1.7565 1.7565 2.3873 2.3873 2.3873 2.3873 2.8023 2.8023 2.8023 2.8023 3.0240 3.0240 3.0240 3.0240 5.6406 5.6406 5.6406 5.6406 5.6993 5.6993 5.6993 5.6993 5.8665 5.8665 5.8665 5.8665 k = 0.2529 0.4380 0.5459 ( 12164 PWs) bands (ev): -8.3885 -8.3885 -8.3885 -8.3885 -8.2143 -8.2143 -8.2143 -8.2143 -8.1832 -8.1832 -8.1832 -8.1832 -0.0386 -0.0386 -0.0386 -0.0386 0.2498 0.2498 0.2498 0.2498 0.4743 0.4743 0.4743 0.4743 1.2972 1.2972 1.2972 1.2972 1.4850 1.4850 1.4850 1.4850 1.7554 1.7554 1.7554 1.7554 2.3822 2.3822 2.3822 2.3822 2.7921 2.7921 2.7921 2.7921 3.0233 3.0233 3.0233 3.0233 5.6397 5.6397 5.6397 5.6397 5.7014 5.7014 5.7014 5.7014 5.8748 5.8748 5.8748 5.8748 k = 0.2414 0.4181 0.5459 ( 12156 PWs) bands (ev): -8.3989 -8.3989 -8.3989 -8.3989 -8.2086 -8.2086 -8.2086 -8.2086 -8.1778 -8.1778 -8.1778 -8.1778 -0.0462 -0.0462 -0.0462 -0.0462 0.2456 0.2456 0.2456 0.2456 0.5058 0.5058 0.5058 0.5058 1.2795 1.2795 1.2795 1.2795 1.4826 1.4826 1.4826 1.4826 1.7535 1.7535 1.7535 1.7535 2.3757 2.3757 2.3757 2.3757 2.7807 2.7807 2.7807 2.7807 3.0243 3.0243 3.0243 3.0243 5.6385 5.6385 5.6385 5.6385 5.7042 5.7042 5.7042 5.7042 5.8833 5.8833 5.8833 5.8833 k = 0.2299 0.3982 0.5459 ( 12160 PWs) bands (ev): -8.4097 -8.4097 -8.4097 -8.4097 -8.2023 -8.2023 -8.2023 -8.2023 -8.1724 -8.1724 -8.1724 -8.1724 -0.0523 -0.0523 -0.0523 -0.0523 0.2423 0.2423 0.2423 0.2423 0.5374 0.5374 0.5374 0.5374 1.2586 1.2586 1.2586 1.2586 1.4807 1.4807 1.4807 1.4807 1.7506 1.7506 1.7506 1.7506 2.3670 2.3670 2.3670 2.3670 2.7689 2.7689 2.7689 2.7689 3.0271 3.0271 3.0271 3.0271 5.6365 5.6365 5.6365 5.6365 5.7080 5.7080 5.7080 5.7080 5.8915 5.8915 5.8915 5.8915 k = 0.2184 0.3783 0.5459 ( 12168 PWs) bands (ev): -8.4208 -8.4208 -8.4208 -8.4208 -8.1957 -8.1957 -8.1957 -8.1957 -8.1670 -8.1670 -8.1670 -8.1670 -0.0568 -0.0568 -0.0568 -0.0568 0.2401 0.2401 0.2401 0.2401 0.5689 0.5689 0.5689 0.5689 1.2346 1.2346 1.2346 1.2346 1.4794 1.4794 1.4794 1.4794 1.7466 1.7466 1.7466 1.7466 2.3557 2.3557 2.3557 2.3557 2.7580 2.7580 2.7580 2.7580 3.0319 3.0319 3.0319 3.0319 5.6337 5.6337 5.6337 5.6337 5.7130 5.7130 5.7130 5.7130 5.8990 5.8990 5.8990 5.8990 k = 0.2069 0.3584 0.5459 ( 12180 PWs) bands (ev): -8.4321 -8.4321 -8.4321 -8.4321 -8.1888 -8.1888 -8.1888 -8.1888 -8.1617 -8.1617 -8.1617 -8.1617 -0.0595 -0.0595 -0.0595 -0.0595 0.2389 0.2389 0.2389 0.2389 0.6001 0.6001 0.6001 0.6001 1.2076 1.2076 1.2076 1.2076 1.4787 1.4787 1.4787 1.4787 1.7416 1.7416 1.7416 1.7416 2.3411 2.3411 2.3411 2.3411 2.7489 2.7489 2.7489 2.7489 3.0385 3.0385 3.0385 3.0385 5.6300 5.6300 5.6300 5.6300 5.7191 5.7191 5.7191 5.7191 5.9054 5.9054 5.9054 5.9054 k = 0.1954 0.3384 0.5459 ( 12196 PWs) bands (ev): -8.4432 -8.4432 -8.4432 -8.4432 -8.1817 -8.1817 -8.1817 -8.1817 -8.1564 -8.1564 -8.1564 -8.1564 -0.0602 -0.0602 -0.0602 -0.0602 0.2387 0.2387 0.2387 0.2387 0.6306 0.6306 0.6306 0.6306 1.1777 1.1777 1.1777 1.1777 1.4785 1.4785 1.4785 1.4785 1.7354 1.7354 1.7354 1.7354 2.3227 2.3227 2.3227 2.3227 2.7428 2.7428 2.7428 2.7428 3.0467 3.0467 3.0467 3.0467 5.6258 5.6258 5.6258 5.6258 5.7261 5.7261 5.7261 5.7261 5.9106 5.9106 5.9106 5.9106 k = 0.1839 0.3185 0.5459 ( 12204 PWs) bands (ev): -8.4543 -8.4543 -8.4543 -8.4543 -8.1747 -8.1747 -8.1747 -8.1747 -8.1514 -8.1514 -8.1514 -8.1514 -0.0589 -0.0589 -0.0589 -0.0589 0.2394 0.2394 0.2394 0.2394 0.6602 0.6602 0.6602 0.6602 1.1454 1.1454 1.1454 1.1454 1.4789 1.4789 1.4789 1.4789 1.7281 1.7281 1.7281 1.7281 2.3002 2.3002 2.3002 2.3002 2.7404 2.7404 2.7404 2.7404 3.0564 3.0564 3.0564 3.0564 5.6211 5.6211 5.6211 5.6211 5.7336 5.7336 5.7336 5.7336 5.9142 5.9142 5.9142 5.9142 k = 0.1724 0.2986 0.5459 ( 12196 PWs) bands (ev): -8.4650 -8.4650 -8.4650 -8.4650 -8.1677 -8.1677 -8.1677 -8.1677 -8.1464 -8.1464 -8.1464 -8.1464 -0.0555 -0.0555 -0.0555 -0.0555 0.2411 0.2411 0.2411 0.2411 0.6888 0.6888 0.6888 0.6888 1.1110 1.1110 1.1110 1.1110 1.4797 1.4797 1.4797 1.4797 1.7197 1.7197 1.7197 1.7197 2.2739 2.2739 2.2739 2.2739 2.7417 2.7417 2.7417 2.7417 3.0674 3.0674 3.0674 3.0674 5.6162 5.6162 5.6162 5.6162 5.7414 5.7414 5.7414 5.7414 5.9161 5.9161 5.9161 5.9161 k = 0.1609 0.2787 0.5459 ( 12176 PWs) bands (ev): -8.4754 -8.4754 -8.4754 -8.4754 -8.1609 -8.1609 -8.1609 -8.1609 -8.1416 -8.1416 -8.1416 -8.1416 -0.0500 -0.0500 -0.0500 -0.0500 0.2435 0.2435 0.2435 0.2435 0.7162 0.7162 0.7162 0.7162 1.0749 1.0749 1.0749 1.0749 1.4810 1.4810 1.4810 1.4810 1.7103 1.7103 1.7103 1.7103 2.2443 2.2443 2.2443 2.2443 2.7466 2.7466 2.7466 2.7466 3.0795 3.0795 3.0795 3.0795 5.6112 5.6112 5.6112 5.6112 5.7492 5.7492 5.7492 5.7492 5.9164 5.9164 5.9164 5.9164 k = 0.1494 0.2588 0.5459 ( 12186 PWs) bands (ev): -8.4854 -8.4854 -8.4854 -8.4854 -8.1543 -8.1543 -8.1543 -8.1543 -8.1371 -8.1371 -8.1371 -8.1371 -0.0423 -0.0423 -0.0423 -0.0423 0.2465 0.2465 0.2465 0.2465 0.7422 0.7422 0.7422 0.7422 1.0375 1.0375 1.0375 1.0375 1.4827 1.4827 1.4827 1.4827 1.7002 1.7002 1.7002 1.7002 2.2121 2.2121 2.2121 2.2121 2.7546 2.7546 2.7546 2.7546 3.0927 3.0927 3.0927 3.0927 5.6064 5.6064 5.6064 5.6064 5.7568 5.7568 5.7568 5.7568 5.9151 5.9151 5.9151 5.9151 k = 0.1379 0.2389 0.5459 ( 12182 PWs) bands (ev): -8.4949 -8.4949 -8.4949 -8.4949 -8.1480 -8.1480 -8.1480 -8.1480 -8.1327 -8.1327 -8.1327 -8.1327 -0.0325 -0.0325 -0.0325 -0.0325 0.2500 0.2500 0.2500 0.2500 0.7665 0.7665 0.7665 0.7665 0.9996 0.9996 0.9996 0.9996 1.4847 1.4847 1.4847 1.4847 1.6893 1.6893 1.6893 1.6893 2.1782 2.1782 2.1782 2.1782 2.7649 2.7649 2.7649 2.7649 3.1066 3.1066 3.1066 3.1066 5.6017 5.6017 5.6017 5.6017 5.7639 5.7639 5.7639 5.7639 5.9124 5.9124 5.9124 5.9124 k = 0.1264 0.2190 0.5459 ( 12202 PWs) bands (ev): -8.5038 -8.5038 -8.5038 -8.5038 -8.1420 -8.1420 -8.1420 -8.1420 -8.1286 -8.1286 -8.1286 -8.1286 -0.0206 -0.0206 -0.0206 -0.0206 0.2537 0.2537 0.2537 0.2537 0.7887 0.7887 0.7887 0.7887 0.9618 0.9618 0.9618 0.9618 1.4870 1.4870 1.4870 1.4870 1.6779 1.6779 1.6779 1.6779 2.1434 2.1434 2.1434 2.1434 2.7769 2.7769 2.7769 2.7769 3.1212 3.1212 3.1212 3.1212 5.5973 5.5973 5.5973 5.5973 5.7704 5.7704 5.7704 5.7704 5.9085 5.9085 5.9085 5.9085 k = 0.1149 0.1991 0.5459 ( 12210 PWs) bands (ev): -8.5122 -8.5122 -8.5122 -8.5122 -8.1364 -8.1364 -8.1364 -8.1364 -8.1247 -8.1247 -8.1247 -8.1247 -0.0067 -0.0067 -0.0067 -0.0067 0.2572 0.2572 0.2572 0.2572 0.8078 0.8078 0.8078 0.8078 0.9256 0.9256 0.9256 0.9256 1.4897 1.4897 1.4897 1.4897 1.6661 1.6661 1.6661 1.6661 2.1086 2.1086 2.1086 2.1086 2.7898 2.7898 2.7898 2.7898 3.1363 3.1363 3.1363 3.1363 5.5933 5.5933 5.5933 5.5933 5.7761 5.7761 5.7761 5.7761 5.9035 5.9035 5.9035 5.9035 k = 0.1034 0.1792 0.5459 ( 12206 PWs) bands (ev): -8.5198 -8.5198 -8.5198 -8.5198 -8.1312 -8.1312 -8.1312 -8.1312 -8.1211 -8.1211 -8.1211 -8.1211 0.0091 0.0091 0.0091 0.0091 0.2604 0.2604 0.2604 0.2604 0.8207 0.8207 0.8207 0.8207 0.8945 0.8945 0.8945 0.8945 1.4927 1.4927 1.4927 1.4927 1.6541 1.6541 1.6541 1.6541 2.0747 2.0747 2.0747 2.0747 2.8031 2.8031 2.8031 2.8031 3.1515 3.1515 3.1515 3.1515 5.5896 5.5896 5.5896 5.5896 5.7809 5.7809 5.7809 5.7809 5.8980 5.8980 5.8980 5.8980 k = 0.0920 0.1593 0.5459 ( 12224 PWs) bands (ev): -8.5268 -8.5268 -8.5268 -8.5268 -8.1266 -8.1266 -8.1266 -8.1266 -8.1178 -8.1178 -8.1178 -8.1178 0.0267 0.0267 0.0267 0.0267 0.2628 0.2628 0.2628 0.2628 0.8171 0.8171 0.8171 0.8171 0.8795 0.8795 0.8795 0.8795 1.4961 1.4961 1.4961 1.4961 1.6419 1.6419 1.6419 1.6419 2.0422 2.0422 2.0422 2.0422 2.8160 2.8160 2.8160 2.8160 3.1665 3.1665 3.1665 3.1665 5.5863 5.5863 5.5863 5.5863 5.7847 5.7847 5.7847 5.7847 5.8922 5.8922 5.8922 5.8922 k = 0.0805 0.1394 0.5459 ( 12228 PWs) bands (ev): -8.5331 -8.5331 -8.5331 -8.5331 -8.1224 -8.1224 -8.1224 -8.1224 -8.1147 -8.1147 -8.1147 -8.1147 0.0458 0.0458 0.0458 0.0458 0.2639 0.2639 0.2639 0.2639 0.7940 0.7940 0.7940 0.7940 0.8839 0.8839 0.8839 0.8839 1.5000 1.5000 1.5000 1.5000 1.6298 1.6298 1.6298 1.6298 2.0120 2.0120 2.0120 2.0120 2.8282 2.8282 2.8282 2.8282 3.1811 3.1811 3.1811 3.1811 5.5834 5.5834 5.5834 5.5834 5.7875 5.7875 5.7875 5.7875 5.8866 5.8866 5.8866 5.8866 k = 0.0690 0.1195 0.5459 ( 12228 PWs) bands (ev): -8.5385 -8.5385 -8.5385 -8.5385 -8.1189 -8.1189 -8.1189 -8.1189 -8.1120 -8.1120 -8.1120 -8.1120 0.0662 0.0662 0.0662 0.0662 0.2634 0.2634 0.2634 0.2634 0.7655 0.7655 0.7655 0.7655 0.8944 0.8944 0.8944 0.8944 1.5044 1.5044 1.5044 1.5044 1.6178 1.6178 1.6178 1.6178 1.9845 1.9845 1.9845 1.9845 2.8394 2.8394 2.8394 2.8394 3.1948 3.1948 3.1948 3.1948 5.5810 5.5810 5.5810 5.5810 5.7892 5.7892 5.7892 5.7892 5.8814 5.8814 5.8814 5.8814 k = 0.0575 0.0995 0.5459 ( 12224 PWs) bands (ev): -8.5432 -8.5432 -8.5432 -8.5432 -8.1159 -8.1159 -8.1159 -8.1159 -8.1096 -8.1096 -8.1096 -8.1096 0.0876 0.0876 0.0876 0.0876 0.2607 0.2607 0.2607 0.2607 0.7380 0.7380 0.7380 0.7380 0.9052 0.9052 0.9052 0.9052 1.5093 1.5093 1.5093 1.5093 1.6060 1.6060 1.6060 1.6060 1.9603 1.9603 1.9603 1.9603 2.8492 2.8492 2.8492 2.8492 3.2073 3.2073 3.2073 3.2073 5.5789 5.5789 5.5789 5.5789 5.7899 5.7899 5.7899 5.7899 5.8770 5.8770 5.8770 5.8770 k = 0.0460 0.0796 0.5459 ( 12228 PWs) bands (ev): -8.5471 -8.5471 -8.5471 -8.5471 -8.1135 -8.1135 -8.1135 -8.1135 -8.1075 -8.1075 -8.1075 -8.1075 0.1096 0.1096 0.1096 0.1096 0.2554 0.2554 0.2554 0.2554 0.7137 0.7137 0.7137 0.7137 0.9146 0.9146 0.9146 0.9146 1.5148 1.5148 1.5148 1.5148 1.5946 1.5946 1.5946 1.5946 1.9399 1.9399 1.9399 1.9399 2.8574 2.8574 2.8574 2.8574 3.2181 3.2181 3.2181 3.2181 5.5773 5.5773 5.5773 5.5773 5.7899 5.7899 5.7899 5.7899 5.8734 5.8734 5.8734 5.8734 k = 0.0345 0.0597 0.5459 ( 12224 PWs) bands (ev): -8.5501 -8.5501 -8.5501 -8.5501 -8.1116 -8.1116 -8.1116 -8.1116 -8.1059 -8.1059 -8.1059 -8.1059 0.1315 0.1315 0.1315 0.1315 0.2474 0.2474 0.2474 0.2474 0.6938 0.6938 0.6938 0.6938 0.9223 0.9223 0.9223 0.9223 1.5209 1.5209 1.5209 1.5209 1.5837 1.5837 1.5837 1.5837 1.9236 1.9236 1.9236 1.9236 2.8639 2.8639 2.8639 2.8639 3.2270 3.2270 3.2270 3.2270 5.5760 5.5760 5.5760 5.5760 5.7894 5.7894 5.7894 5.7894 5.8708 5.8708 5.8708 5.8708 k = 0.0230 0.0398 0.5459 ( 12236 PWs) bands (ev): -8.5522 -8.5522 -8.5522 -8.5522 -8.1103 -8.1103 -8.1103 -8.1103 -8.1046 -8.1046 -8.1046 -8.1046 0.1523 0.1523 0.1523 0.1523 0.2369 0.2369 0.2369 0.2369 0.6791 0.6791 0.6791 0.6791 0.9279 0.9279 0.9279 0.9279 1.5272 1.5272 1.5272 1.5272 1.5739 1.5739 1.5739 1.5739 1.9118 1.9118 1.9118 1.9118 2.8686 2.8686 2.8686 2.8686 3.2336 3.2336 3.2336 3.2336 5.5751 5.5751 5.5751 5.5751 5.7887 5.7887 5.7887 5.7887 5.8690 5.8690 5.8690 5.8690 k = 0.0115 0.0199 0.5459 ( 12248 PWs) bands (ev): -8.5536 -8.5536 -8.5536 -8.5536 -8.1096 -8.1096 -8.1096 -8.1096 -8.1039 -8.1039 -8.1039 -8.1039 0.1702 0.1702 0.1702 0.1702 0.2255 0.2255 0.2255 0.2255 0.6701 0.6701 0.6701 0.6701 0.9312 0.9312 0.9312 0.9312 1.5330 1.5330 1.5330 1.5330 1.5660 1.5660 1.5660 1.5660 1.9046 1.9046 1.9046 1.9046 2.8715 2.8715 2.8715 2.8715 3.2376 3.2376 3.2376 3.2376 5.5746 5.5746 5.5746 5.5746 5.7882 5.7882 5.7882 5.7882 5.8680 5.8680 5.8680 5.8680 k = 0.0000 0.0000 0.5459 ( 12256 PWs) bands (ev): -8.5540 -8.5540 -8.5540 -8.5540 -8.1093 -8.1093 -8.1093 -8.1093 -8.1036 -8.1036 -8.1036 -8.1036 0.1787 0.1787 0.1787 0.1787 0.2191 0.2191 0.2191 0.2191 0.6671 0.6671 0.6671 0.6671 0.9324 0.9324 0.9324 0.9324 1.5357 1.5357 1.5357 1.5357 1.5625 1.5625 1.5625 1.5625 1.9022 1.9022 1.9022 1.9022 2.8724 2.8724 2.8724 2.8724 3.2390 3.2390 3.2390 3.2390 5.5744 5.5744 5.5744 5.5744 5.7880 5.7880 5.7880 5.7880 5.8676 5.8676 5.8676 5.8676 k = 0.5000 0.2887 0.5459 ( 12192 PWs) bands (ev): -8.3789 -8.3789 -8.3789 -8.3789 -8.2568 -8.2568 -8.2568 -8.2568 -8.1500 -8.1500 -8.1500 -8.1500 -0.1224 -0.1224 -0.1224 -0.1224 0.3709 0.3709 0.3709 0.3709 0.4717 0.4717 0.4717 0.4717 1.2524 1.2524 1.2524 1.2524 1.5093 1.5093 1.5093 1.5093 1.7709 1.7709 1.7709 1.7709 2.3689 2.3689 2.3689 2.3689 2.7891 2.7891 2.7891 2.7891 2.9882 2.9882 2.9882 2.9882 5.6066 5.6066 5.6066 5.6066 5.7545 5.7545 5.7545 5.7545 5.8749 5.8749 5.8749 5.8749 k = 0.5000 0.2887 0.5232 ( 12192 PWs) bands (ev): -8.4010 -8.4010 -8.3566 -8.3566 -8.2646 -8.2646 -8.2490 -8.2490 -8.1512 -8.1512 -8.1488 -8.1488 -0.1432 -0.1432 -0.1011 -0.1011 0.3608 0.3608 0.3803 0.3803 0.4510 0.4510 0.4945 0.4945 1.2383 1.2383 1.2656 1.2656 1.4944 1.4944 1.5216 1.5216 1.7472 1.7472 1.8010 1.8010 2.3315 2.3315 2.4029 2.4029 2.7638 2.7638 2.8031 2.8031 2.9836 2.9836 2.9998 2.9998 5.5857 5.5857 5.6195 5.6195 5.6949 5.6949 5.7875 5.7875 5.8345 5.8345 5.9543 5.9543 k = 0.5000 0.2887 0.5004 ( 12190 PWs) bands (ev): -8.4228 -8.4228 -8.3343 -8.3343 -8.2725 -8.2725 -8.2412 -8.2412 -8.1524 -8.1524 -8.1476 -8.1476 -0.1633 -0.1633 -0.0796 -0.0796 0.3505 0.3505 0.3887 0.3887 0.4327 0.4327 0.5195 0.5195 1.2241 1.2241 1.2770 1.2770 1.4779 1.4779 1.5304 1.5304 1.7314 1.7314 1.8356 1.8356 2.2911 2.2911 2.4335 2.4335 2.7295 2.7295 2.8054 2.8054 2.9864 2.9864 3.0159 3.0159 5.5441 5.5441 5.6043 5.6043 5.6613 5.6613 5.8051 5.8051 5.8204 5.8204 6.0541 6.0541 k = 0.5000 0.2887 0.4777 ( 12186 PWs) bands (ev): -8.4444 -8.4444 -8.3121 -8.3121 -8.2802 -8.2802 -8.2334 -8.2334 -8.1537 -8.1537 -8.1464 -8.1464 -0.1828 -0.1828 -0.0581 -0.0581 0.3400 0.3400 0.3951 0.3951 0.4178 0.4178 0.5467 0.5467 1.2102 1.2102 1.2856 1.2856 1.4604 1.4604 1.5355 1.5355 1.7245 1.7245 1.8733 1.8733 2.2477 2.2477 2.4603 2.4603 2.6889 2.6889 2.7989 2.7989 2.9941 2.9941 3.0343 3.0343 5.4641 5.4641 5.5781 5.5781 5.6715 5.6715 5.8141 5.8141 5.8212 5.8212 6.1614 6.1614 k = 0.5000 0.2887 0.4549 ( 12184 PWs) bands (ev): -8.4655 -8.4655 -8.2901 -8.2901 -8.2878 -8.2878 -8.2258 -8.2258 -8.1549 -8.1549 -8.1454 -8.1454 -0.2016 -0.2016 -0.0371 -0.0371 0.3296 0.3296 0.3957 0.3957 0.4103 0.4103 0.5762 0.5762 1.1970 1.1970 1.2905 1.2905 1.4425 1.4425 1.5384 1.5384 1.7259 1.7259 1.9129 1.9129 2.2016 2.2016 2.4824 2.4824 2.6440 2.6440 2.7880 2.7880 3.0034 3.0034 3.0534 3.0534 5.3702 5.3702 5.5595 5.5595 5.6882 5.6882 5.8162 5.8162 5.8334 5.8334 6.2718 6.2718 k = 0.5000 0.2887 0.4322 ( 12182 PWs) bands (ev): -8.4861 -8.4861 -8.2953 -8.2953 -8.2682 -8.2682 -8.2182 -8.2182 -8.1561 -8.1561 -8.1443 -8.1443 -0.2196 -0.2196 -0.0173 -0.0173 0.3195 0.3195 0.3892 0.3892 0.4121 0.4121 0.6082 0.6082 1.1847 1.1847 1.2910 1.2910 1.4243 1.4243 1.5413 1.5413 1.7338 1.7338 1.9532 1.9532 2.1528 2.1528 2.4983 2.4983 2.5977 2.5977 2.7763 2.7763 3.0115 3.0115 3.0722 3.0722 5.2740 5.2740 5.5432 5.5432 5.7065 5.7065 5.8214 5.8214 5.8464 5.8464 6.3836 6.3836 k = 0.5000 0.2887 0.4095 ( 12182 PWs) bands (ev): -8.5061 -8.5061 -8.3027 -8.3027 -8.2468 -8.2468 -8.2109 -8.2109 -8.1572 -8.1572 -8.1433 -8.1433 -0.2368 -0.2368 0.0006 0.0006 0.3104 0.3104 0.3836 0.3836 0.4155 0.4155 0.6426 0.6426 1.1735 1.1735 1.2873 1.2873 1.4061 1.4061 1.5458 1.5458 1.7459 1.7459 1.9931 1.9931 2.1017 2.1017 2.5009 2.5009 2.5575 2.5575 2.7667 2.7667 3.0168 3.0168 3.0904 3.0904 5.1784 5.1784 5.5279 5.5279 5.7257 5.7257 5.8297 5.8297 5.8595 5.8595 6.4955 6.4955 k = 0.5000 0.2887 0.3867 ( 12178 PWs) bands (ev): -8.5255 -8.5255 -8.3098 -8.3098 -8.2261 -8.2261 -8.2036 -8.2036 -8.1581 -8.1581 -8.1424 -8.1424 -0.2533 -0.2533 0.0154 0.0154 0.3033 0.3033 0.3811 0.3811 0.4188 0.4188 0.6793 0.6793 1.1633 1.1633 1.2803 1.2803 1.3883 1.3883 1.5523 1.5523 1.7602 1.7602 2.0313 2.0313 2.0487 2.0487 2.4717 2.4717 2.5427 2.5427 2.7609 2.7609 3.0187 3.0187 3.1078 3.1078 5.0842 5.0842 5.5132 5.5132 5.7456 5.7456 5.8406 5.8406 5.8727 5.8727 6.6060 6.6060 k = 0.5000 0.2887 0.3640 ( 12184 PWs) bands (ev): -8.5441 -8.5441 -8.3167 -8.3167 -8.2065 -8.2065 -8.1964 -8.1964 -8.1586 -8.1586 -8.1415 -8.1415 -0.2690 -0.2690 0.0260 0.0260 0.2997 0.2997 0.3813 0.3813 0.4223 0.4223 0.7182 0.7182 1.1542 1.1542 1.2711 1.2711 1.3711 1.3711 1.5602 1.5602 1.7752 1.7752 1.9943 1.9943 2.0664 2.0664 2.4236 2.4236 2.5417 2.5417 2.7601 2.7601 3.0172 3.0172 3.1244 3.1244 4.9918 4.9918 5.4991 5.4991 5.7661 5.7661 5.8535 5.8535 5.8859 5.8859 6.7133 6.7133 k = 0.5000 0.2887 0.3412 ( 12190 PWs) bands (ev): -8.5620 -8.5620 -8.3234 -8.3234 -8.1917 -8.1917 -8.1864 -8.1864 -8.1580 -8.1580 -8.1406 -8.1406 -0.2840 -0.2840 0.0314 0.0314 0.3008 0.3008 0.3831 0.3831 0.4270 0.4270 0.7592 0.7592 1.1459 1.1459 1.2611 1.2611 1.3550 1.3550 1.5684 1.5684 1.7893 1.7893 1.9394 1.9394 2.0965 2.0965 2.3721 2.3721 2.5412 2.5412 2.7643 2.7643 3.0127 3.0127 3.1403 3.1403 4.9015 4.9015 5.4855 5.4855 5.7869 5.7869 5.8680 5.8680 5.8991 5.8991 6.8145 6.8145 k = 0.5000 0.2887 0.3185 ( 12180 PWs) bands (ev): -8.5790 -8.5790 -8.3298 -8.3298 -8.1844 -8.1844 -8.1740 -8.1740 -8.1532 -8.1532 -8.1397 -8.1397 -0.2983 -0.2983 0.0313 0.0313 0.3070 0.3070 0.3852 0.3852 0.4346 0.4346 0.8020 0.8020 1.1382 1.1382 1.2514 1.2514 1.3404 1.3404 1.5756 1.5756 1.7998 1.7998 1.8868 1.8868 2.1193 2.1193 2.3217 2.3217 2.5402 2.5402 2.7726 2.7726 3.0063 3.0063 3.1556 3.1556 4.8133 4.8133 5.4724 5.4724 5.8076 5.8076 5.8836 5.8836 5.9124 5.9124 6.9050 6.9050 k = 0.5000 0.2887 0.2957 ( 12174 PWs) bands (ev): -8.5950 -8.5950 -8.3358 -8.3358 -8.1782 -8.1782 -8.1694 -8.1694 -8.1417 -8.1417 -8.1380 -8.1380 -0.3119 -0.3119 0.0262 0.0262 0.3182 0.3182 0.3862 0.3862 0.4464 0.4464 0.8462 0.8462 1.1308 1.1308 1.2429 1.2429 1.3276 1.3276 1.5807 1.5807 1.7939 1.7939 1.8489 1.8489 2.1311 2.1311 2.2759 2.2759 2.5398 2.5398 2.7835 2.7835 2.9997 2.9997 3.1702 3.1702 4.7273 4.7273 5.4598 5.4598 5.8278 5.8278 5.8998 5.8998 5.9257 5.9257 6.9777 6.9777 k = 0.5000 0.2887 0.2730 ( 12176 PWs) bands (ev): -8.6101 -8.6101 -8.3415 -8.3415 -8.1725 -8.1725 -8.1686 -8.1686 -8.1388 -8.1388 -8.1245 -8.1245 -0.3248 -0.3248 0.0172 0.0172 0.3332 0.3332 0.3860 0.3860 0.4625 0.4625 0.8914 0.8914 1.1234 1.1234 1.2365 1.2365 1.3171 1.3171 1.5823 1.5823 1.7546 1.7546 1.8430 1.8430 2.1259 2.1259 2.2408 2.2408 2.5412 2.5412 2.7948 2.7948 2.9955 2.9955 3.1842 3.1842 4.6436 4.6436 5.4479 5.4479 5.8470 5.8470 5.9163 5.9163 5.9392 5.9392 7.0245 7.0245 k = 0.5000 0.2887 0.2502 ( 12160 PWs) bands (ev): -8.6242 -8.6242 -8.3469 -8.3469 -8.1693 -8.1693 -8.1667 -8.1667 -8.1381 -8.1381 -8.1088 -8.1088 -0.3369 -0.3369 0.0055 0.0055 0.3503 0.3503 0.3856 0.3856 0.4826 0.4826 0.9367 0.9367 1.1162 1.1162 1.2323 1.2323 1.3096 1.3096 1.5785 1.5785 1.7062 1.7062 1.8462 1.8462 2.1002 2.1002 2.2208 2.2208 2.5446 2.5446 2.8037 2.8037 2.9968 2.9968 3.1977 3.1977 4.5623 4.5623 5.4366 5.4366 5.8646 5.8646 5.9328 5.9328 5.9527 5.9527 7.0437 7.0437 k = 0.5000 0.2887 0.2275 ( 12148 PWs) bands (ev): -8.6373 -8.6373 -8.3518 -8.3518 -8.1698 -8.1698 -8.1619 -8.1619 -8.1375 -8.1375 -8.0938 -8.0938 -0.3482 -0.3482 -0.0076 -0.0076 0.3651 0.3651 0.3891 0.3891 0.5058 0.5058 0.9799 0.9799 1.1107 1.1107 1.2302 1.2302 1.3056 1.3056 1.5658 1.5658 1.6626 1.6626 1.8471 1.8471 2.0615 2.0615 2.2101 2.2101 2.5497 2.5497 2.8079 2.8079 3.0068 3.0068 3.2104 3.2104 4.4836 4.4836 5.4260 5.4260 5.8802 5.8802 5.9492 5.9492 5.9662 5.9662 7.0418 7.0418 k = 0.5000 0.2887 0.2047 ( 12148 PWs) bands (ev): -8.6492 -8.6492 -8.3564 -8.3564 -8.1705 -8.1705 -8.1574 -8.1574 -8.1370 -8.1370 -8.0798 -8.0798 -0.3587 -0.3587 -0.0214 -0.0214 0.3694 0.3694 0.4044 0.4044 0.5312 0.5312 1.0155 1.0155 1.1118 1.1118 1.2295 1.2295 1.3062 1.3062 1.5394 1.5394 1.6309 1.6309 1.8427 1.8427 2.0186 2.0186 2.2020 2.2020 2.5556 2.5556 2.8063 2.8063 3.0267 3.0267 3.2223 3.2223 4.4075 4.4075 5.4162 5.4162 5.8935 5.8935 5.9654 5.9654 5.9793 5.9793 7.0278 7.0278 k = 0.5000 0.2887 0.1820 ( 12170 PWs) bands (ev): -8.6599 -8.6599 -8.3605 -8.3605 -8.1712 -8.1712 -8.1533 -8.1533 -8.1366 -8.1366 -8.0669 -8.0669 -0.3683 -0.3683 -0.0350 -0.0350 0.3678 0.3678 0.4267 0.4267 0.5579 0.5579 1.0330 1.0330 1.1289 1.1289 1.2304 1.2304 1.3118 1.3118 1.5015 1.5015 1.6104 1.6104 1.8314 1.8314 1.9764 1.9764 2.1944 2.1944 2.5614 2.5614 2.8005 2.8005 3.0552 3.0552 3.2335 3.2335 4.3344 4.3344 5.4073 5.4073 5.9047 5.9047 5.9810 5.9810 5.9918 5.9918 7.0079 7.0079 k = 0.5000 0.2887 0.1592 ( 12160 PWs) bands (ev): -8.6695 -8.6695 -8.3642 -8.3642 -8.1719 -8.1719 -8.1496 -8.1496 -8.1362 -8.1362 -8.0553 -8.0553 -0.3770 -0.3770 -0.0479 -0.0479 0.3648 0.3648 0.4512 0.4512 0.5851 0.5851 1.0317 1.0317 1.1597 1.1597 1.2348 1.2348 1.3223 1.3223 1.4601 1.4601 1.5951 1.5951 1.8118 1.8118 1.9372 1.9372 2.1874 2.1874 2.5663 2.5663 2.7926 2.7926 3.0899 3.0899 3.2436 3.2436 4.2648 4.2648 5.3992 5.3992 5.9138 5.9138 5.9956 5.9956 6.0034 6.0034 6.9861 6.9861 k = 0.5000 0.2887 0.1365 ( 12164 PWs) bands (ev): -8.6779 -8.6779 -8.3675 -8.3675 -8.1725 -8.1725 -8.1464 -8.1464 -8.1359 -8.1359 -8.0451 -8.0451 -0.3847 -0.3847 -0.0598 -0.0598 0.3615 0.3615 0.4765 0.4765 0.6117 0.6117 1.0215 1.0215 1.1864 1.1864 1.2504 1.2504 1.3363 1.3363 1.4210 1.4210 1.5814 1.5814 1.7843 1.7843 1.9014 1.9014 2.1814 2.1814 2.5698 2.5698 2.7846 2.7846 3.1283 3.1283 3.2526 3.2526 4.1991 4.1991 5.3922 5.3922 5.9212 5.9212 6.0085 6.0085 6.0142 6.0142 6.9646 6.9646 k = 0.5000 0.2887 0.1137 ( 12162 PWs) bands (ev): -8.6850 -8.6850 -8.3702 -8.3702 -8.1731 -8.1731 -8.1436 -8.1436 -8.1356 -8.1356 -8.0364 -8.0364 -0.3913 -0.3913 -0.0703 -0.0703 0.3585 0.3585 0.5015 0.5015 0.6369 0.6369 1.0076 1.0076 1.1976 1.1976 1.2829 1.2829 1.3479 1.3479 1.3924 1.3924 1.5684 1.5684 1.7507 1.7507 1.8684 1.8684 2.1766 2.1766 2.5718 2.5718 2.7778 2.7778 3.1680 3.1680 3.2605 3.2605 4.1383 4.1383 5.3861 5.3861 5.9271 5.9271 6.0190 6.0190 6.0245 6.0245 6.9448 6.9448 k = 0.5000 0.2887 0.0910 ( 12176 PWs) bands (ev): -8.6909 -8.6909 -8.3725 -8.3725 -8.1735 -8.1735 -8.1413 -8.1413 -8.1354 -8.1354 -8.0291 -8.0291 -0.3968 -0.3968 -0.0792 -0.0792 0.3558 0.3558 0.5253 0.5253 0.6598 0.6598 0.9923 0.9923 1.2001 1.2001 1.3196 1.3196 1.3412 1.3412 1.3939 1.3939 1.5565 1.5565 1.7139 1.7139 1.8372 1.8372 2.1732 2.1732 2.5724 2.5724 2.7727 2.7727 3.2065 3.2065 3.2671 3.2671 4.0837 4.0837 5.3810 5.3810 5.9317 5.9317 6.0269 6.0269 6.0340 6.0340 6.9277 6.9277 k = 0.5000 0.2887 0.0682 ( 12170 PWs) bands (ev): -8.6955 -8.6955 -8.3743 -8.3743 -8.1739 -8.1739 -8.1396 -8.1396 -8.1352 -8.1352 -8.0234 -8.0234 -0.4011 -0.4011 -0.0862 -0.0862 0.3536 0.3536 0.5465 0.5465 0.6794 0.6794 0.9772 0.9772 1.1999 1.1999 1.3128 1.3128 1.3670 1.3670 1.4139 1.4139 1.5468 1.5468 1.6763 1.6763 1.8078 1.8078 2.1708 2.1708 2.5721 2.5721 2.7691 2.7691 3.2412 3.2412 3.2723 3.2723 4.0371 4.0371 5.3770 5.3770 5.9351 5.9351 6.0328 6.0328 6.0418 6.0418 6.9139 6.9139 k = 0.5000 0.2887 0.0455 ( 12178 PWs) bands (ev): -8.6987 -8.6987 -8.3755 -8.3755 -8.1742 -8.1742 -8.1383 -8.1383 -8.1351 -8.1351 -8.0194 -8.0194 -0.4043 -0.4043 -0.0914 -0.0914 0.3519 0.3519 0.5635 0.5635 0.6946 0.6946 0.9640 0.9640 1.1990 1.1990 1.2963 1.2963 1.4018 1.4018 1.4355 1.4355 1.5410 1.5410 1.6404 1.6404 1.7823 1.7823 2.1694 2.1694 2.5713 2.5713 2.7670 2.7670 3.2692 3.2692 3.2763 3.2763 4.0008 4.0008 5.3742 5.3742 5.9375 5.9375 6.0370 6.0370 6.0476 6.0476 6.9038 6.9038 k = 0.5000 0.2887 0.0227 ( 12166 PWs) bands (ev): -8.7007 -8.7007 -8.3763 -8.3763 -8.1743 -8.1743 -8.1375 -8.1375 -8.1350 -8.1350 -8.0169 -8.0169 -0.4062 -0.4062 -0.0945 -0.0945 0.3509 0.3509 0.5746 0.5746 0.7043 0.7043 0.9549 0.9549 1.1982 1.1982 1.2858 1.2858 1.4277 1.4277 1.4514 1.4514 1.5414 1.5414 1.6102 1.6102 1.7641 1.7641 2.1686 2.1686 2.5707 2.5707 2.7659 2.7659 3.2781 3.2781 3.2882 3.2882 3.9775 3.9775 5.3725 5.3725 5.9389 5.9389 6.0395 6.0395 6.0511 6.0511 6.8977 6.8977 k = 0.5000 0.2887-0.0000 ( 12158 PWs) bands (ev): -8.7014 -8.7014 -8.3766 -8.3766 -8.1744 -8.1744 -8.1373 -8.1373 -8.1350 -8.1350 -8.0161 -8.0161 -0.4068 -0.4068 -0.0955 -0.0955 0.3506 0.3506 0.5785 0.5785 0.7077 0.7077 0.9516 0.9516 1.1979 1.1979 1.2823 1.2823 1.4381 1.4381 1.4567 1.4567 1.5446 1.5446 1.5960 1.5960 1.7574 1.7574 2.1684 2.1684 2.5704 2.5704 2.7656 2.7656 3.2789 3.2789 3.2947 3.2947 3.9694 3.9694 5.3719 5.3719 5.9394 5.9394 6.0403 6.0403 6.0523 6.0523 6.8956 6.8956 k = 0.3333 0.5774-0.0000 ( 12186 PWs) bands (ev): -8.6574 -8.6574 -8.3303 -8.3303 -8.3215 -8.3215 -8.1156 -8.1156 -8.1140 -8.1140 -8.0104 -8.0104 -0.2208 -0.2208 -0.0370 -0.0370 0.2814 0.2814 0.6505 0.6505 0.6832 0.6832 0.7167 0.7167 0.9505 0.9505 1.1427 1.1427 1.2339 1.2339 1.6728 1.6728 1.6932 1.6932 1.8547 1.8547 1.9752 1.9752 2.1306 2.1306 2.5943 2.5943 2.6202 2.6202 3.0963 3.0963 3.3883 3.3883 3.9227 3.9227 5.5525 5.5525 5.6586 5.6586 6.0311 6.0311 6.0394 6.0394 7.3467 7.3467 k = 0.3333 0.5774 0.0227 ( 12198 PWs) bands (ev): -8.6568 -8.6568 -8.3301 -8.3301 -8.3213 -8.3213 -8.1158 -8.1158 -8.1142 -8.1142 -8.0112 -8.0112 -0.2218 -0.2218 -0.0344 -0.0344 0.2815 0.2815 0.6442 0.6442 0.6829 0.6829 0.7131 0.7131 0.9550 0.9550 1.1461 1.1461 1.2378 1.2378 1.6705 1.6705 1.6847 1.6847 1.8625 1.8625 1.9749 1.9749 2.1311 2.1311 2.5986 2.5986 2.6209 2.6209 3.0908 3.0908 3.3876 3.3876 3.9303 3.9303 5.5527 5.5527 5.6587 5.6587 6.0299 6.0299 6.0385 6.0385 7.3451 7.3451 k = 0.3333 0.5774 0.0455 ( 12180 PWs) bands (ev): -8.6549 -8.6549 -8.3294 -8.3294 -8.3206 -8.3206 -8.1165 -8.1165 -8.1148 -8.1148 -8.0135 -8.0135 -0.2245 -0.2245 -0.0269 -0.0269 0.2818 0.2818 0.6271 0.6271 0.6816 0.6816 0.7027 0.7027 0.9667 0.9667 1.1566 1.1566 1.2490 1.2490 1.6635 1.6635 1.6639 1.6639 1.8814 1.8814 1.9745 1.9745 2.1329 2.1329 2.6109 2.6109 2.6229 2.6229 3.0752 3.0752 3.3856 3.3856 3.9526 3.9526 5.5534 5.5534 5.6591 5.6591 6.0261 6.0261 6.0359 6.0359 7.3403 7.3403 k = 0.3333 0.5774 0.0682 ( 12189 PWs) bands (ev): -8.6517 -8.6517 -8.3282 -8.3282 -8.3195 -8.3195 -8.1176 -8.1176 -8.1159 -8.1159 -8.0173 -8.0173 -0.2282 -0.2282 -0.0152 -0.0152 0.2823 0.2823 0.6028 0.6028 0.6786 0.6786 0.6866 0.6866 0.9819 0.9819 1.1746 1.1746 1.2661 1.2661 1.6367 1.6367 1.6530 1.6530 1.9041 1.9041 1.9747 1.9747 2.1364 2.1364 2.6261 2.6261 2.6305 2.6305 3.0512 3.0512 3.3820 3.3820 3.9878 3.9878 5.5544 5.5544 5.6597 5.6597 6.0199 6.0199 6.0315 6.0315 7.3327 7.3327 k = 0.3333 0.5774 0.0910 ( 12180 PWs) bands (ev): -8.6473 -8.6473 -8.3266 -8.3266 -8.3179 -8.3179 -8.1192 -8.1192 -8.1174 -8.1174 -8.0226 -8.0226 -0.2322 -0.2322 -0.0003 -0.0003 0.2830 0.2830 0.5743 0.5743 0.6663 0.6663 0.6738 0.6738 0.9975 0.9975 1.2003 1.2003 1.2870 1.2870 1.6088 1.6088 1.6383 1.6383 1.9254 1.9254 1.9770 1.9770 2.1423 2.1423 2.6306 2.6306 2.6560 2.6560 3.0210 3.0210 3.3770 3.3770 4.0341 4.0341 5.5558 5.5558 5.6606 5.6606 6.0112 6.0112 6.0253 6.0253 7.3228 7.3228 k = 0.3333 0.5774 0.1137 ( 12180 PWs) bands (ev): -8.6417 -8.6417 -8.3245 -8.3245 -8.3159 -8.3159 -8.1212 -8.1212 -8.1194 -8.1194 -8.0293 -8.0293 -0.2358 -0.2358 0.0168 0.0168 0.2838 0.2838 0.5437 0.5437 0.6431 0.6431 0.6672 0.6672 1.0119 1.0119 1.2323 1.2323 1.3095 1.3095 1.5828 1.5828 1.6205 1.6205 1.9423 1.9423 1.9826 1.9826 2.1512 2.1512 2.6361 2.6361 2.6860 2.6860 2.9870 2.9870 3.3705 3.3705 4.0892 4.0892 5.5575 5.5575 5.6617 5.6617 6.0001 6.0001 6.0174 6.0174 7.3112 7.3112 k = 0.3333 0.5774 0.1365 ( 12177 PWs) bands (ev): -8.6348 -8.6348 -8.3220 -8.3220 -8.3135 -8.3135 -8.1236 -8.1236 -8.1217 -8.1217 -8.0375 -8.0375 -0.2384 -0.2384 0.0351 0.0351 0.2846 0.2846 0.5126 0.5126 0.6184 0.6184 0.6586 0.6586 1.0250 1.0250 1.2683 1.2683 1.3317 1.3317 1.5612 1.5612 1.6005 1.6005 1.9533 1.9533 1.9929 1.9929 2.1632 2.1632 2.6424 2.6424 2.7191 2.7191 2.9513 2.9513 3.3625 3.3625 4.1514 4.1514 5.5596 5.5596 5.6630 5.6630 5.9867 5.9867 6.0077 6.0077 7.2986 7.2986 k = 0.3333 0.5774 0.1592 ( 12189 PWs) bands (ev): -8.6268 -8.6268 -8.3191 -8.3191 -8.3107 -8.3107 -8.1265 -8.1265 -8.1245 -8.1245 -8.0470 -8.0470 -0.2395 -0.2395 0.0539 0.0539 0.2854 0.2854 0.4817 0.4817 0.5930 0.5930 0.6480 0.6480 1.0378 1.0378 1.3049 1.3049 1.3515 1.3515 1.5467 1.5467 1.5794 1.5794 1.9582 1.9582 2.0086 2.0086 2.1770 2.1770 2.6491 2.6491 2.7539 2.7539 2.9158 2.9158 3.3532 3.3532 4.2192 4.2192 5.5620 5.5620 5.6644 5.6644 5.9712 5.9712 5.9964 5.9964 7.2858 7.2858 k = 0.3333 0.5774 0.1820 ( 12183 PWs) bands (ev): -8.6176 -8.6176 -8.3158 -8.3158 -8.3074 -8.3074 -8.1298 -8.1298 -8.1276 -8.1276 -8.0579 -8.0579 -0.2390 -0.2390 0.0725 0.0725 0.2862 0.2862 0.4517 0.4517 0.5677 0.5677 0.6352 0.6352 1.0510 1.0510 1.3373 1.3373 1.3673 1.3673 1.5432 1.5432 1.5582 1.5582 1.9580 1.9580 2.0306 2.0306 2.1909 2.1909 2.6556 2.6556 2.7893 2.7893 2.8823 2.8823 3.3427 3.3427 4.2917 4.2917 5.5646 5.5646 5.6660 5.6660 5.9536 5.9536 5.9834 5.9834 7.2736 7.2736 k = 0.3333 0.5774 0.2047 ( 12171 PWs) bands (ev): -8.6073 -8.6073 -8.3120 -8.3120 -8.3038 -8.3038 -8.1334 -8.1334 -8.1311 -8.1311 -8.0700 -8.0700 -0.2366 -0.2366 0.0903 0.0903 0.2869 0.2869 0.4228 0.4228 0.5430 0.5430 0.6201 0.6201 1.0657 1.0657 1.3609 1.3609 1.3778 1.3778 1.5382 1.5382 1.5543 1.5543 1.9540 1.9540 2.0590 2.0590 2.2029 2.2029 2.6612 2.6612 2.8241 2.8241 2.8527 2.8527 3.3310 3.3310 4.3680 4.3680 5.5676 5.5676 5.6677 5.6677 5.9343 5.9343 5.9689 5.9689 7.2627 7.2627 k = 0.3333 0.5774 0.2275 ( 12168 PWs) bands (ev): -8.5958 -8.5958 -8.3079 -8.3079 -8.2998 -8.2998 -8.1375 -8.1375 -8.1350 -8.1350 -8.0833 -8.0833 -0.2323 -0.2323 0.1067 0.1067 0.2874 0.2874 0.3953 0.3953 0.5192 0.5192 0.6029 0.6029 1.0826 1.0826 1.3742 1.3742 1.3823 1.3823 1.5203 1.5203 1.5804 1.5804 1.9477 1.9477 2.0938 2.0938 2.2112 2.2112 2.6646 2.6646 2.8289 2.8289 2.8574 2.8574 3.3184 3.3184 4.4475 4.4475 5.5707 5.5707 5.6695 5.6695 5.9135 5.9135 5.9532 5.9532 7.2537 7.2537 k = 0.3333 0.5774 0.2502 ( 12177 PWs) bands (ev): -8.5833 -8.5833 -8.3034 -8.3034 -8.2954 -8.2954 -8.1420 -8.1420 -8.1393 -8.1393 -8.0978 -8.0978 -0.2259 -0.2259 0.1213 0.1213 0.2878 0.2878 0.3693 0.3693 0.4966 0.4966 0.5836 0.5836 1.1022 1.1022 1.3806 1.3806 1.3811 1.3811 1.5048 1.5048 1.6167 1.6167 1.9407 1.9407 2.1345 2.1345 2.2141 2.2141 2.6644 2.6644 2.8130 2.8130 2.8882 2.8882 3.3048 3.3048 4.5296 4.5296 5.5740 5.5740 5.6713 5.6713 5.8915 5.8915 5.9363 5.9363 7.2471 7.2471 k = 0.3333 0.5774 0.2730 ( 12165 PWs) bands (ev): -8.5698 -8.5698 -8.2985 -8.2985 -8.2908 -8.2908 -8.1468 -8.1468 -8.1439 -8.1439 -8.1132 -8.1132 -0.2174 -0.2174 0.1337 0.1337 0.2880 0.2880 0.3448 0.3448 0.4754 0.4754 0.5624 0.5624 1.1250 1.1250 1.3751 1.3751 1.3845 1.3845 1.4916 1.4916 1.6566 1.6566 1.9349 1.9349 2.1804 2.1804 2.2109 2.2109 2.6597 2.6597 2.8061 2.8061 2.9158 2.9158 3.2903 3.2903 4.6142 4.6142 5.5775 5.5775 5.6733 5.6733 5.8687 5.8687 5.9187 5.9187 7.2055 7.2055 k = 0.3333 0.5774 0.2957 ( 12174 PWs) bands (ev): -8.5554 -8.5554 -8.2934 -8.2934 -8.2858 -8.2858 -8.1520 -8.1520 -8.1488 -8.1488 -8.1295 -8.1295 -0.2069 -0.2069 0.1437 0.1437 0.2881 0.2881 0.3219 0.3219 0.4555 0.4555 0.5397 0.5397 1.1512 1.1512 1.3663 1.3663 1.3886 1.3886 1.4796 1.4796 1.6940 1.6940 1.9333 1.9333 2.2012 2.2012 2.2306 2.2306 2.6512 2.6512 2.8076 2.8076 2.9395 2.9395 3.2750 3.2750 4.7009 4.7009 5.5812 5.5812 5.6753 5.6753 5.8455 5.8455 5.9006 5.9006 7.0916 7.0916 k = 0.3333 0.5774 0.3185 ( 12168 PWs) bands (ev): -8.5400 -8.5400 -8.2879 -8.2879 -8.2805 -8.2805 -8.1578 -8.1578 -8.1540 -8.1540 -8.1464 -8.1464 -0.1944 -0.1944 0.1510 0.1510 0.2882 0.2882 0.3009 0.3009 0.4370 0.4370 0.5158 0.5158 1.1807 1.1807 1.3563 1.3563 1.3944 1.3944 1.4681 1.4681 1.7231 1.7231 1.9396 1.9396 2.1858 2.1858 2.2843 2.2843 2.6401 2.6401 2.8156 2.8156 2.9586 2.9586 3.2588 3.2588 4.7896 4.7896 5.5850 5.5850 5.6774 5.6774 5.8223 5.8223 5.8823 5.8823 6.9751 6.9751 k = 0.3333 0.5774 0.3412 ( 12192 PWs) bands (ev): -8.5237 -8.5237 -8.2821 -8.2821 -8.2749 -8.2749 -8.1674 -8.1674 -8.1607 -8.1607 -8.1594 -8.1594 -0.1800 -0.1800 0.1551 0.1551 0.2821 0.2821 0.2883 0.2883 0.4199 0.4199 0.4911 0.4911 1.2135 1.2135 1.3467 1.3467 1.4024 1.4024 1.4564 1.4564 1.7393 1.7393 1.9557 1.9557 2.1666 2.1666 2.3404 2.3404 2.6271 2.6271 2.8283 2.8283 2.9724 2.9724 3.2416 3.2416 4.8803 4.8803 5.5891 5.5891 5.6796 5.6796 5.7995 5.7995 5.8642 5.8642 6.8568 6.8568 k = 0.3333 0.5774 0.3640 ( 12195 PWs) bands (ev): -8.5066 -8.5066 -8.2761 -8.2761 -8.2691 -8.2691 -8.1849 -8.1849 -8.1680 -8.1680 -8.1652 -8.1652 -0.1637 -0.1637 0.1553 0.1553 0.2666 0.2666 0.2887 0.2887 0.4041 0.4041 0.4660 0.4660 1.2490 1.2490 1.3382 1.3382 1.4128 1.4128 1.4443 1.4443 1.7427 1.7427 1.9773 1.9773 2.1484 2.1484 2.3981 2.3981 2.6126 2.6126 2.8446 2.8446 2.9807 2.9807 3.2235 3.2235 4.9727 4.9727 5.5935 5.5935 5.6820 5.6820 5.7775 5.7775 5.8467 5.8467 6.7375 6.7375 k = 0.3333 0.5774 0.3867 ( 12177 PWs) bands (ev): -8.4888 -8.4888 -8.2699 -8.2699 -8.2630 -8.2630 -8.2041 -8.2041 -8.1744 -8.1744 -8.1711 -8.1711 -0.1458 -0.1458 0.1505 0.1505 0.2554 0.2554 0.2894 0.2894 0.3894 0.3894 0.4409 0.4409 1.2865 1.2865 1.3317 1.3317 1.4257 1.4257 1.4317 1.4317 1.7373 1.7373 1.9917 1.9917 2.1410 2.1410 2.4566 2.4566 2.5960 2.5960 2.8636 2.8636 2.9829 2.9829 3.2042 3.2042 5.0670 5.0670 5.5981 5.5981 5.6847 5.6847 5.7564 5.7564 5.8300 5.8300 6.6179 6.6179 k = 0.3333 0.5774 0.4095 ( 12168 PWs) bands (ev): -8.4704 -8.4704 -8.2634 -8.2634 -8.2568 -8.2568 -8.2240 -8.2240 -8.1809 -8.1809 -8.1773 -8.1773 -0.1263 -0.1263 0.1402 0.1402 0.2496 0.2496 0.2907 0.2907 0.3759 0.3759 0.4163 0.4163 1.3251 1.3251 1.3273 1.3273 1.4188 1.4188 1.4407 1.4407 1.7270 1.7270 1.9846 1.9846 2.1555 2.1555 2.5151 2.5151 2.5771 2.5771 2.8848 2.8848 2.9790 2.9790 3.1838 3.1838 5.1629 5.1629 5.6032 5.6032 5.6876 5.6876 5.7366 5.7366 5.8144 5.8144 6.4986 6.4986 k = 0.3333 0.5774 0.4322 ( 12168 PWs) bands (ev): -8.4513 -8.4513 -8.2569 -8.2569 -8.2504 -8.2504 -8.2443 -8.2443 -8.1875 -8.1875 -8.1836 -8.1836 -0.1054 -0.1054 0.1250 0.1250 0.2489 0.2489 0.2926 0.2926 0.3634 0.3634 0.3924 0.3924 1.3252 1.3252 1.3633 1.3633 1.4057 1.4057 1.4577 1.4577 1.7155 1.7155 1.9578 1.9578 2.1886 2.1886 2.5554 2.5554 2.5729 2.5729 2.9078 2.9078 2.9687 2.9687 3.1621 3.1621 5.2604 5.2604 5.6088 5.6088 5.6907 5.6907 5.7182 5.7182 5.8003 5.8003 6.3803 6.3803 k = 0.3333 0.5774 0.4549 ( 12168 PWs) bands (ev): -8.4316 -8.4316 -8.2651 -8.2651 -8.2500 -8.2500 -8.2439 -8.2439 -8.1943 -8.1943 -8.1901 -8.1901 -0.0833 -0.0833 0.1059 0.1059 0.2524 0.2524 0.2953 0.2953 0.3519 0.3519 0.3696 0.3696 1.3255 1.3255 1.3928 1.3928 1.3994 1.3994 1.4757 1.4757 1.7057 1.7057 1.9208 1.9208 2.2298 2.2298 2.5306 2.5306 2.6292 2.6292 2.9322 2.9322 2.9521 2.9521 3.1392 3.1392 5.3591 5.3591 5.6150 5.6150 5.6941 5.6941 5.7014 5.7014 5.7883 5.7883 6.2634 6.2634 k = 0.3333 0.5774 0.4777 ( 12168 PWs) bands (ev): -8.4116 -8.4116 -8.2860 -8.2860 -8.2431 -8.2431 -8.2372 -8.2372 -8.2011 -8.2011 -8.1967 -8.1967 -0.0602 -0.0602 0.0844 0.0844 0.2592 0.2592 0.2989 0.2989 0.3413 0.3413 0.3483 0.3483 1.3280 1.3280 1.3802 1.3802 1.4317 1.4317 1.4923 1.4923 1.7015 1.7015 1.8793 1.8793 2.2736 2.2736 2.5026 2.5026 2.6835 2.6835 2.9293 2.9293 2.9577 2.9577 3.1151 3.1151 5.4581 5.4581 5.6220 5.6220 5.6860 5.6860 5.6975 5.6975 5.7792 5.7792 6.1486 6.1486 k = 0.3333 0.5774 0.5004 ( 12168 PWs) bands (ev): -8.3911 -8.3911 -8.3071 -8.3071 -8.2362 -8.2362 -8.2305 -8.2305 -8.2081 -8.2081 -8.2034 -8.2034 -0.0363 -0.0363 0.0613 0.0613 0.2686 0.2686 0.3035 0.3035 0.3285 0.3285 0.3318 0.3318 1.3327 1.3327 1.3683 1.3683 1.4591 1.4591 1.5034 1.5034 1.7074 1.7074 1.8363 1.8363 2.3173 2.3173 2.4714 2.4714 2.7349 2.7349 2.9006 2.9006 2.9840 2.9840 3.0900 3.0900 5.5547 5.5547 5.6298 5.6298 5.6721 5.6721 5.7001 5.7001 5.7759 5.7759 6.0371 6.0371 k = 0.3333 0.5774 0.5232 ( 12153 PWs) bands (ev): -8.3703 -8.3703 -8.3282 -8.3282 -8.2292 -8.2292 -8.2237 -8.2237 -8.2151 -8.2151 -8.2101 -8.2101 -0.0119 -0.0119 0.0373 0.0373 0.2804 0.2804 0.3090 0.3090 0.3105 0.3105 0.3232 0.3232 1.3393 1.3393 1.3573 1.3573 1.4811 1.4811 1.5051 1.5051 1.7261 1.7261 1.7945 1.7945 2.3595 2.3595 2.4370 2.4370 2.7829 2.7829 2.8663 2.8663 3.0108 3.0108 3.0641 3.0641 5.6386 5.6386 5.6391 5.6391 5.6596 5.6596 5.6994 5.6994 5.7882 5.7882 5.9316 5.9316 k = 0.3333 0.5774 0.5459 ( 12144 PWs) bands (ev): -8.3493 -8.3493 -8.3493 -8.3493 -8.2221 -8.2221 -8.2221 -8.2221 -8.2169 -8.2169 -8.2169 -8.2169 0.0127 0.0127 0.0127 0.0127 0.2944 0.2944 0.2944 0.2944 0.3156 0.3156 0.3156 0.3156 1.3476 1.3476 1.3476 1.3476 1.4970 1.4970 1.4970 1.4970 1.7565 1.7565 1.7565 1.7565 2.3996 2.3996 2.3996 2.3996 2.8269 2.8269 2.8269 2.8269 3.0375 3.0375 3.0375 3.0375 5.6485 5.6485 5.6485 5.6485 5.6868 5.6868 5.6868 5.6868 5.8407 5.8407 5.8407 5.8407 Writing output data file ZrI3.save init_run : 0.19s CPU 0.29s WALL ( 1 calls) electrons : 256.46s CPU 259.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 256.45s CPU 259.22s 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 : 0.07s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 221 calls) cegterg : 231.55s CPU 233.56s WALL ( 333 calls) Called by sum_band: Called by *egterg: h_psi : 144.82s CPU 146.99s WALL ( 5878 calls) s_psi : 8.28s CPU 8.14s WALL ( 5878 calls) g_psi : 0.28s CPU 0.29s WALL ( 5324 calls) cdiaghg : 73.46s CPU 73.68s WALL ( 5545 calls) cegterg:over : 9.72s CPU 9.91s WALL ( 5324 calls) cegterg:upda : 7.71s CPU 7.52s WALL ( 5324 calls) cegterg:last : 3.86s CPU 3.99s WALL ( 829 calls) cdiaghg:chol : 3.43s CPU 3.22s WALL ( 5545 calls) cdiaghg:inve : 1.65s CPU 1.83s WALL ( 5545 calls) cdiaghg:para : 4.18s CPU 4.22s WALL ( 11090 calls) Called by h_psi: h_psi:vloc : 125.56s CPU 127.61s WALL ( 5878 calls) h_psi:vnl : 18.99s CPU 19.12s WALL ( 5878 calls) add_vuspsi : 10.03s CPU 10.10s WALL ( 5878 calls) General routines calbec : 8.95s CPU 9.00s WALL ( 5878 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 121.67s CPU 123.63s WALL ( 658060 calls) davcio : 0.14s CPU 0.24s WALL ( 442 calls) Parallel routines fft_scatter : 74.88s CPU 75.69s WALL ( 658075 calls) PWSCF : 4m49.82s CPU 5m 4.80s WALL This run was terminated on: 2:16:28 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=