Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LiI.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 57 15 3343 3343 483 Max 58 58 16 3348 3348 494 Sum 2053 2053 559 120389 120389 17609 bravais-lattice index = 14 lattice parameter (alat) = 8.4660 a.u. unit-cell volume = 851.5689 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.465972 celldm(2)= 1.000000 celldm(3)= 1.620536 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 1.620536 ) 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 0.617080 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Li 3.00 6.94100 Li( 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 ) ( 0.8102679 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8102679 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.8102679 ) 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 ) ( 0.8102679 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8102679 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8102679 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.8102679 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8102679 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.8102679 ) 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 ) ( 0.8102679 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8102679 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8102679 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 299 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 2) = ( 0.0121951 0.0070409 -0.0000000), wk = 0.0033445 k( 3) = ( 0.0243902 0.0140817 -0.0000000), wk = 0.0033445 k( 4) = ( 0.0365854 0.0211226 -0.0000000), wk = 0.0033445 k( 5) = ( 0.0487805 0.0281634 -0.0000000), wk = 0.0033445 k( 6) = ( 0.0609756 0.0352043 -0.0000000), wk = 0.0033445 k( 7) = ( 0.0731707 0.0422451 -0.0000000), wk = 0.0033445 k( 8) = ( 0.0853658 0.0492860 -0.0000000), wk = 0.0033445 k( 9) = ( 0.0975610 0.0563269 -0.0000000), wk = 0.0033445 k( 10) = ( 0.1097561 0.0633677 -0.0000000), wk = 0.0033445 k( 11) = ( 0.1219512 0.0704086 -0.0000000), wk = 0.0033445 k( 12) = ( 0.1341463 0.0774494 -0.0000000), wk = 0.0033445 k( 13) = ( 0.1463415 0.0844903 -0.0000000), wk = 0.0033445 k( 14) = ( 0.1585366 0.0915311 -0.0000000), wk = 0.0033445 k( 15) = ( 0.1707317 0.0985720 -0.0000000), wk = 0.0033445 k( 16) = ( 0.1829268 0.1056129 -0.0000000), wk = 0.0033445 k( 17) = ( 0.1951219 0.1126537 -0.0000000), wk = 0.0033445 k( 18) = ( 0.2073171 0.1196946 -0.0000000), wk = 0.0033445 k( 19) = ( 0.2195122 0.1267354 -0.0000000), wk = 0.0033445 k( 20) = ( 0.2317073 0.1337763 -0.0000000), wk = 0.0033445 k( 21) = ( 0.2439024 0.1408171 -0.0000000), wk = 0.0033445 k( 22) = ( 0.2560976 0.1478580 -0.0000000), wk = 0.0033445 k( 23) = ( 0.2682927 0.1548989 -0.0000000), wk = 0.0033445 k( 24) = ( 0.2804878 0.1619397 -0.0000000), wk = 0.0033445 k( 25) = ( 0.2926829 0.1689806 -0.0000000), wk = 0.0033445 k( 26) = ( 0.3048781 0.1760214 -0.0000000), wk = 0.0033445 k( 27) = ( 0.3170732 0.1830623 -0.0000000), wk = 0.0033445 k( 28) = ( 0.3292683 0.1901031 -0.0000000), wk = 0.0033445 k( 29) = ( 0.3414634 0.1971440 -0.0000000), wk = 0.0033445 k( 30) = ( 0.3536585 0.2041849 -0.0000000), wk = 0.0033445 k( 31) = ( 0.3658537 0.2112257 -0.0000000), wk = 0.0033445 k( 32) = ( 0.3780488 0.2182666 -0.0000000), wk = 0.0033445 k( 33) = ( 0.3902439 0.2253074 -0.0000000), wk = 0.0033445 k( 34) = ( 0.4024390 0.2323483 -0.0000000), wk = 0.0033445 k( 35) = ( 0.4146341 0.2393891 -0.0000000), wk = 0.0033445 k( 36) = ( 0.4268293 0.2464300 -0.0000000), wk = 0.0033445 k( 37) = ( 0.4390244 0.2534708 -0.0000000), wk = 0.0033445 k( 38) = ( 0.4512195 0.2605117 -0.0000000), wk = 0.0033445 k( 39) = ( 0.4634146 0.2675526 -0.0000000), wk = 0.0033445 k( 40) = ( 0.4756098 0.2745934 -0.0000000), wk = 0.0033445 k( 41) = ( 0.4878049 0.2816343 -0.0000000), wk = 0.0033445 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033445 k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033445 k( 44) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0033445 k( 45) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0033445 k( 46) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0033445 k( 47) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0033445 k( 48) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0033445 k( 49) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0033445 k( 50) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0033445 k( 51) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0033445 k( 52) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0033445 k( 53) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0033445 k( 54) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0033445 k( 55) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0033445 k( 56) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0033445 k( 57) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0033445 k( 58) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0033445 k( 59) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0033445 k( 60) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0033445 k( 61) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0033445 k( 62) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0033445 k( 63) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0033445 k( 64) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0033445 k( 65) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0033445 k( 66) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0033445 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033445 k( 68) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033445 k( 69) = ( 0.3262411 0.5650662 -0.0000000), wk = 0.0033445 k( 70) = ( 0.3191489 0.5527822 -0.0000000), wk = 0.0033445 k( 71) = ( 0.3120567 0.5404981 -0.0000000), wk = 0.0033445 k( 72) = ( 0.3049645 0.5282141 -0.0000000), wk = 0.0033445 k( 73) = ( 0.2978723 0.5159300 -0.0000000), wk = 0.0033445 k( 74) = ( 0.2907801 0.5036460 -0.0000000), wk = 0.0033445 k( 75) = ( 0.2836879 0.4913619 -0.0000000), wk = 0.0033445 k( 76) = ( 0.2765957 0.4790779 -0.0000000), wk = 0.0033445 k( 77) = ( 0.2695035 0.4667938 -0.0000000), wk = 0.0033445 k( 78) = ( 0.2624113 0.4545098 -0.0000000), wk = 0.0033445 k( 79) = ( 0.2553191 0.4422257 -0.0000000), wk = 0.0033445 k( 80) = ( 0.2482270 0.4299417 -0.0000000), wk = 0.0033445 k( 81) = ( 0.2411348 0.4176576 -0.0000000), wk = 0.0033445 k( 82) = ( 0.2340425 0.4053736 -0.0000000), wk = 0.0033445 k( 83) = ( 0.2269503 0.3930895 -0.0000000), wk = 0.0033445 k( 84) = ( 0.2198582 0.3808055 -0.0000000), wk = 0.0033445 k( 85) = ( 0.2127660 0.3685215 -0.0000000), wk = 0.0033445 k( 86) = ( 0.2056738 0.3562374 -0.0000000), wk = 0.0033445 k( 87) = ( 0.1985816 0.3439534 -0.0000000), wk = 0.0033445 k( 88) = ( 0.1914894 0.3316693 -0.0000000), wk = 0.0033445 k( 89) = ( 0.1843972 0.3193852 -0.0000000), wk = 0.0033445 k( 90) = ( 0.1773050 0.3071012 -0.0000000), wk = 0.0033445 k( 91) = ( 0.1702128 0.2948172 -0.0000000), wk = 0.0033445 k( 92) = ( 0.1631206 0.2825331 -0.0000000), wk = 0.0033445 k( 93) = ( 0.1560284 0.2702491 -0.0000000), wk = 0.0033445 k( 94) = ( 0.1489362 0.2579650 -0.0000000), wk = 0.0033445 k( 95) = ( 0.1418440 0.2456810 -0.0000000), wk = 0.0033445 k( 96) = ( 0.1347518 0.2333969 -0.0000000), wk = 0.0033445 k( 97) = ( 0.1276596 0.2211129 -0.0000000), wk = 0.0033445 k( 98) = ( 0.1205674 0.2088288 -0.0000000), wk = 0.0033445 k( 99) = ( 0.1134752 0.1965448 -0.0000000), wk = 0.0033445 k( 100) = ( 0.1063830 0.1842607 -0.0000000), wk = 0.0033445 k( 101) = ( 0.0992908 0.1719767 -0.0000000), wk = 0.0033445 k( 102) = ( 0.0921986 0.1596926 -0.0000000), wk = 0.0033445 k( 103) = ( 0.0851064 0.1474086 -0.0000000), wk = 0.0033445 k( 104) = ( 0.0780142 0.1351245 -0.0000000), wk = 0.0033445 k( 105) = ( 0.0709220 0.1228405 -0.0000000), wk = 0.0033445 k( 106) = ( 0.0638298 0.1105564 -0.0000000), wk = 0.0033445 k( 107) = ( 0.0567376 0.0982724 -0.0000000), wk = 0.0033445 k( 108) = ( 0.0496454 0.0859883 -0.0000000), wk = 0.0033445 k( 109) = ( 0.0425532 0.0737043 -0.0000000), wk = 0.0033445 k( 110) = ( 0.0354610 0.0614202 -0.0000000), wk = 0.0033445 k( 111) = ( 0.0283688 0.0491362 -0.0000000), wk = 0.0033445 k( 112) = ( 0.0212766 0.0368522 -0.0000000), wk = 0.0033445 k( 113) = ( 0.0141844 0.0245681 -0.0000000), wk = 0.0033445 k( 114) = ( 0.0070922 0.0122841 -0.0000000), wk = 0.0033445 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 117) = ( 0.0000000 0.0000000 0.0140245), wk = 0.0033445 k( 118) = ( 0.0000000 0.0000000 0.0280491), wk = 0.0033445 k( 119) = ( 0.0000000 0.0000000 0.0420736), wk = 0.0033445 k( 120) = ( 0.0000000 0.0000000 0.0560982), wk = 0.0033445 k( 121) = ( 0.0000000 0.0000000 0.0701227), wk = 0.0033445 k( 122) = ( 0.0000000 0.0000000 0.0841473), wk = 0.0033445 k( 123) = ( 0.0000000 0.0000000 0.0981718), wk = 0.0033445 k( 124) = ( 0.0000000 0.0000000 0.1121963), wk = 0.0033445 k( 125) = ( 0.0000000 0.0000000 0.1262209), wk = 0.0033445 k( 126) = ( 0.0000000 0.0000000 0.1402454), wk = 0.0033445 k( 127) = ( 0.0000000 0.0000000 0.1542700), wk = 0.0033445 k( 128) = ( 0.0000000 0.0000000 0.1682945), wk = 0.0033445 k( 129) = ( 0.0000000 0.0000000 0.1823191), wk = 0.0033445 k( 130) = ( 0.0000000 0.0000000 0.1963436), wk = 0.0033445 k( 131) = ( 0.0000000 0.0000000 0.2103681), wk = 0.0033445 k( 132) = ( 0.0000000 0.0000000 0.2243927), wk = 0.0033445 k( 133) = ( 0.0000000 0.0000000 0.2384172), wk = 0.0033445 k( 134) = ( 0.0000000 0.0000000 0.2524418), wk = 0.0033445 k( 135) = ( 0.0000000 0.0000000 0.2664663), wk = 0.0033445 k( 136) = ( 0.0000000 0.0000000 0.2804909), wk = 0.0033445 k( 137) = ( 0.0000000 0.0000000 0.2945154), wk = 0.0033445 k( 138) = ( 0.0000000 0.0000000 0.3085399), wk = 0.0033445 k( 139) = ( 0.0000000 0.0000000 0.3085399), wk = 0.0033445 k( 140) = ( 0.0121951 0.0070409 0.3085399), wk = 0.0033445 k( 141) = ( 0.0243902 0.0140817 0.3085399), wk = 0.0033445 k( 142) = ( 0.0365854 0.0211226 0.3085399), wk = 0.0033445 k( 143) = ( 0.0487805 0.0281634 0.3085399), wk = 0.0033445 k( 144) = ( 0.0609756 0.0352043 0.3085399), wk = 0.0033445 k( 145) = ( 0.0731707 0.0422451 0.3085399), wk = 0.0033445 k( 146) = ( 0.0853658 0.0492860 0.3085399), wk = 0.0033445 k( 147) = ( 0.0975610 0.0563269 0.3085399), wk = 0.0033445 k( 148) = ( 0.1097561 0.0633677 0.3085399), wk = 0.0033445 k( 149) = ( 0.1219512 0.0704086 0.3085399), wk = 0.0033445 k( 150) = ( 0.1341463 0.0774494 0.3085399), wk = 0.0033445 k( 151) = ( 0.1463415 0.0844903 0.3085399), wk = 0.0033445 k( 152) = ( 0.1585366 0.0915311 0.3085399), wk = 0.0033445 k( 153) = ( 0.1707317 0.0985720 0.3085399), wk = 0.0033445 k( 154) = ( 0.1829268 0.1056129 0.3085399), wk = 0.0033445 k( 155) = ( 0.1951219 0.1126537 0.3085399), wk = 0.0033445 k( 156) = ( 0.2073171 0.1196946 0.3085399), wk = 0.0033445 k( 157) = ( 0.2195122 0.1267354 0.3085399), wk = 0.0033445 k( 158) = ( 0.2317073 0.1337763 0.3085399), wk = 0.0033445 k( 159) = ( 0.2439024 0.1408171 0.3085399), wk = 0.0033445 k( 160) = ( 0.2560976 0.1478580 0.3085399), wk = 0.0033445 k( 161) = ( 0.2682927 0.1548989 0.3085399), wk = 0.0033445 k( 162) = ( 0.2804878 0.1619397 0.3085399), wk = 0.0033445 k( 163) = ( 0.2926829 0.1689806 0.3085399), wk = 0.0033445 k( 164) = ( 0.3048781 0.1760214 0.3085399), wk = 0.0033445 k( 165) = ( 0.3170732 0.1830623 0.3085399), wk = 0.0033445 k( 166) = ( 0.3292683 0.1901031 0.3085399), wk = 0.0033445 k( 167) = ( 0.3414634 0.1971440 0.3085399), wk = 0.0033445 k( 168) = ( 0.3536585 0.2041849 0.3085399), wk = 0.0033445 k( 169) = ( 0.3658537 0.2112257 0.3085399), wk = 0.0033445 k( 170) = ( 0.3780488 0.2182666 0.3085399), wk = 0.0033445 k( 171) = ( 0.3902439 0.2253074 0.3085399), wk = 0.0033445 k( 172) = ( 0.4024390 0.2323483 0.3085399), wk = 0.0033445 k( 173) = ( 0.4146341 0.2393891 0.3085399), wk = 0.0033445 k( 174) = ( 0.4268293 0.2464300 0.3085399), wk = 0.0033445 k( 175) = ( 0.4390244 0.2534708 0.3085399), wk = 0.0033445 k( 176) = ( 0.4512195 0.2605117 0.3085399), wk = 0.0033445 k( 177) = ( 0.4634146 0.2675526 0.3085399), wk = 0.0033445 k( 178) = ( 0.4756098 0.2745934 0.3085399), wk = 0.0033445 k( 179) = ( 0.4878049 0.2816343 0.3085399), wk = 0.0033445 k( 180) = ( 0.5000000 0.2886751 0.3085399), wk = 0.0033445 k( 181) = ( 0.5000000 0.2886751 0.3085399), wk = 0.0033445 k( 182) = ( 0.4930556 0.3007033 0.3085399), wk = 0.0033445 k( 183) = ( 0.4861111 0.3127314 0.3085399), wk = 0.0033445 k( 184) = ( 0.4791667 0.3247595 0.3085399), wk = 0.0033445 k( 185) = ( 0.4722222 0.3367877 0.3085399), wk = 0.0033445 k( 186) = ( 0.4652778 0.3488158 0.3085399), wk = 0.0033445 k( 187) = ( 0.4583333 0.3608439 0.3085399), wk = 0.0033445 k( 188) = ( 0.4513889 0.3728720 0.3085399), wk = 0.0033445 k( 189) = ( 0.4444444 0.3849002 0.3085399), wk = 0.0033445 k( 190) = ( 0.4375000 0.3969283 0.3085399), wk = 0.0033445 k( 191) = ( 0.4305556 0.4089564 0.3085399), wk = 0.0033445 k( 192) = ( 0.4236111 0.4209846 0.3085399), wk = 0.0033445 k( 193) = ( 0.4166667 0.4330127 0.3085399), wk = 0.0033445 k( 194) = ( 0.4097222 0.4450408 0.3085399), wk = 0.0033445 k( 195) = ( 0.4027778 0.4570690 0.3085399), wk = 0.0033445 k( 196) = ( 0.3958333 0.4690971 0.3085399), wk = 0.0033445 k( 197) = ( 0.3888889 0.4811252 0.3085399), wk = 0.0033445 k( 198) = ( 0.3819444 0.4931534 0.3085399), wk = 0.0033445 k( 199) = ( 0.3750000 0.5051815 0.3085399), wk = 0.0033445 k( 200) = ( 0.3680556 0.5172096 0.3085399), wk = 0.0033445 k( 201) = ( 0.3611111 0.5292377 0.3085399), wk = 0.0033445 k( 202) = ( 0.3541667 0.5412659 0.3085399), wk = 0.0033445 k( 203) = ( 0.3472222 0.5532940 0.3085399), wk = 0.0033445 k( 204) = ( 0.3402778 0.5653221 0.3085399), wk = 0.0033445 k( 205) = ( 0.3333333 0.5773503 0.3085399), wk = 0.0033445 k( 206) = ( 0.3333333 0.5773503 0.3085399), wk = 0.0033445 k( 207) = ( 0.3262411 0.5650662 0.3085399), wk = 0.0033445 k( 208) = ( 0.3191489 0.5527822 0.3085399), wk = 0.0033445 k( 209) = ( 0.3120567 0.5404981 0.3085399), wk = 0.0033445 k( 210) = ( 0.3049645 0.5282141 0.3085399), wk = 0.0033445 k( 211) = ( 0.2978723 0.5159300 0.3085399), wk = 0.0033445 k( 212) = ( 0.2907801 0.5036460 0.3085399), wk = 0.0033445 k( 213) = ( 0.2836879 0.4913619 0.3085399), wk = 0.0033445 k( 214) = ( 0.2765957 0.4790779 0.3085399), wk = 0.0033445 k( 215) = ( 0.2695035 0.4667938 0.3085399), wk = 0.0033445 k( 216) = ( 0.2624113 0.4545098 0.3085399), wk = 0.0033445 k( 217) = ( 0.2553191 0.4422257 0.3085399), wk = 0.0033445 k( 218) = ( 0.2482270 0.4299417 0.3085399), wk = 0.0033445 k( 219) = ( 0.2411348 0.4176576 0.3085399), wk = 0.0033445 k( 220) = ( 0.2340425 0.4053736 0.3085399), wk = 0.0033445 k( 221) = ( 0.2269503 0.3930895 0.3085399), wk = 0.0033445 k( 222) = ( 0.2198582 0.3808055 0.3085399), wk = 0.0033445 k( 223) = ( 0.2127660 0.3685215 0.3085399), wk = 0.0033445 k( 224) = ( 0.2056738 0.3562374 0.3085399), wk = 0.0033445 k( 225) = ( 0.1985816 0.3439534 0.3085399), wk = 0.0033445 k( 226) = ( 0.1914894 0.3316693 0.3085399), wk = 0.0033445 k( 227) = ( 0.1843972 0.3193852 0.3085399), wk = 0.0033445 k( 228) = ( 0.1773050 0.3071012 0.3085399), wk = 0.0033445 k( 229) = ( 0.1702128 0.2948172 0.3085399), wk = 0.0033445 k( 230) = ( 0.1631206 0.2825331 0.3085399), wk = 0.0033445 k( 231) = ( 0.1560284 0.2702491 0.3085399), wk = 0.0033445 k( 232) = ( 0.1489362 0.2579650 0.3085399), wk = 0.0033445 k( 233) = ( 0.1418440 0.2456810 0.3085399), wk = 0.0033445 k( 234) = ( 0.1347518 0.2333969 0.3085399), wk = 0.0033445 k( 235) = ( 0.1276596 0.2211129 0.3085399), wk = 0.0033445 k( 236) = ( 0.1205674 0.2088288 0.3085399), wk = 0.0033445 k( 237) = ( 0.1134752 0.1965448 0.3085399), wk = 0.0033445 k( 238) = ( 0.1063830 0.1842607 0.3085399), wk = 0.0033445 k( 239) = ( 0.0992908 0.1719767 0.3085399), wk = 0.0033445 k( 240) = ( 0.0921986 0.1596926 0.3085399), wk = 0.0033445 k( 241) = ( 0.0851064 0.1474086 0.3085399), wk = 0.0033445 k( 242) = ( 0.0780142 0.1351245 0.3085399), wk = 0.0033445 k( 243) = ( 0.0709220 0.1228405 0.3085399), wk = 0.0033445 k( 244) = ( 0.0638298 0.1105564 0.3085399), wk = 0.0033445 k( 245) = ( 0.0567376 0.0982724 0.3085399), wk = 0.0033445 k( 246) = ( 0.0496454 0.0859883 0.3085399), wk = 0.0033445 k( 247) = ( 0.0425532 0.0737043 0.3085399), wk = 0.0033445 k( 248) = ( 0.0354610 0.0614202 0.3085399), wk = 0.0033445 k( 249) = ( 0.0283688 0.0491362 0.3085399), wk = 0.0033445 k( 250) = ( 0.0212766 0.0368522 0.3085399), wk = 0.0033445 k( 251) = ( 0.0141844 0.0245681 0.3085399), wk = 0.0033445 k( 252) = ( 0.0070922 0.0122841 0.3085399), wk = 0.0033445 k( 253) = ( 0.0000000 0.0000000 0.3085399), wk = 0.0033445 k( 254) = ( 0.5000000 0.2886751 0.3085399), wk = 0.0033445 k( 255) = ( 0.5000000 0.2886751 0.2945154), wk = 0.0033445 k( 256) = ( 0.5000000 0.2886751 0.2804909), wk = 0.0033445 k( 257) = ( 0.5000000 0.2886751 0.2664663), wk = 0.0033445 k( 258) = ( 0.5000000 0.2886751 0.2524418), wk = 0.0033445 k( 259) = ( 0.5000000 0.2886751 0.2384172), wk = 0.0033445 k( 260) = ( 0.5000000 0.2886751 0.2243927), wk = 0.0033445 k( 261) = ( 0.5000000 0.2886751 0.2103681), wk = 0.0033445 k( 262) = ( 0.5000000 0.2886751 0.1963436), wk = 0.0033445 k( 263) = ( 0.5000000 0.2886751 0.1823191), wk = 0.0033445 k( 264) = ( 0.5000000 0.2886751 0.1682945), wk = 0.0033445 k( 265) = ( 0.5000000 0.2886751 0.1542700), wk = 0.0033445 k( 266) = ( 0.5000000 0.2886751 0.1402454), wk = 0.0033445 k( 267) = ( 0.5000000 0.2886751 0.1262209), wk = 0.0033445 k( 268) = ( 0.5000000 0.2886751 0.1121963), wk = 0.0033445 k( 269) = ( 0.5000000 0.2886751 0.0981718), wk = 0.0033445 k( 270) = ( 0.5000000 0.2886751 0.0841473), wk = 0.0033445 k( 271) = ( 0.5000000 0.2886751 0.0701227), wk = 0.0033445 k( 272) = ( 0.5000000 0.2886751 0.0560982), wk = 0.0033445 k( 273) = ( 0.5000000 0.2886751 0.0420736), wk = 0.0033445 k( 274) = ( 0.5000000 0.2886751 0.0280491), wk = 0.0033445 k( 275) = ( 0.5000000 0.2886751 0.0140245), wk = 0.0033445 k( 276) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033445 k( 277) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033445 k( 278) = ( 0.3333333 0.5773503 0.0140245), wk = 0.0033445 k( 279) = ( 0.3333333 0.5773503 0.0280491), wk = 0.0033445 k( 280) = ( 0.3333333 0.5773503 0.0420736), wk = 0.0033445 k( 281) = ( 0.3333333 0.5773503 0.0560982), wk = 0.0033445 k( 282) = ( 0.3333333 0.5773503 0.0701227), wk = 0.0033445 k( 283) = ( 0.3333333 0.5773503 0.0841473), wk = 0.0033445 k( 284) = ( 0.3333333 0.5773503 0.0981718), wk = 0.0033445 k( 285) = ( 0.3333333 0.5773503 0.1121963), wk = 0.0033445 k( 286) = ( 0.3333333 0.5773503 0.1262209), wk = 0.0033445 k( 287) = ( 0.3333333 0.5773503 0.1402454), wk = 0.0033445 k( 288) = ( 0.3333333 0.5773503 0.1542700), wk = 0.0033445 k( 289) = ( 0.3333333 0.5773503 0.1682945), wk = 0.0033445 k( 290) = ( 0.3333333 0.5773503 0.1823191), wk = 0.0033445 k( 291) = ( 0.3333333 0.5773503 0.1963436), wk = 0.0033445 k( 292) = ( 0.3333333 0.5773503 0.2103681), wk = 0.0033445 k( 293) = ( 0.3333333 0.5773503 0.2243927), wk = 0.0033445 k( 294) = ( 0.3333333 0.5773503 0.2384172), wk = 0.0033445 k( 295) = ( 0.3333333 0.5773503 0.2524418), wk = 0.0033445 k( 296) = ( 0.3333333 0.5773503 0.2664663), wk = 0.0033445 k( 297) = ( 0.3333333 0.5773503 0.2804909), wk = 0.0033445 k( 298) = ( 0.3333333 0.5773503 0.2945154), wk = 0.0033445 k( 299) = ( 0.3333333 0.5773503 0.3085399), wk = 0.0033445 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 2) = ( 0.0121951 0.0000000 0.0000000), wk = 0.0033445 k( 3) = ( 0.0243902 0.0000000 0.0000000), wk = 0.0033445 k( 4) = ( 0.0365854 0.0000000 -0.0000000), wk = 0.0033445 k( 5) = ( 0.0487805 -0.0000000 -0.0000000), wk = 0.0033445 k( 6) = ( 0.0609756 0.0000000 -0.0000000), wk = 0.0033445 k( 7) = ( 0.0731707 0.0000000 0.0000000), wk = 0.0033445 k( 8) = ( 0.0853658 0.0000000 -0.0000000), wk = 0.0033445 k( 9) = ( 0.0975610 -0.0000000 -0.0000000), wk = 0.0033445 k( 10) = ( 0.1097561 -0.0000000 -0.0000000), wk = 0.0033445 k( 11) = ( 0.1219512 0.0000000 -0.0000000), wk = 0.0033445 k( 12) = ( 0.1341463 -0.0000000 0.0000000), wk = 0.0033445 k( 13) = ( 0.1463415 0.0000000 0.0000000), wk = 0.0033445 k( 14) = ( 0.1585366 0.0000000 -0.0000000), wk = 0.0033445 k( 15) = ( 0.1707317 0.0000000 0.0000000), wk = 0.0033445 k( 16) = ( 0.1829268 0.0000000 0.0000000), wk = 0.0033445 k( 17) = ( 0.1951219 -0.0000000 -0.0000000), wk = 0.0033445 k( 18) = ( 0.2073171 -0.0000000 -0.0000000), wk = 0.0033445 k( 19) = ( 0.2195122 -0.0000000 -0.0000000), wk = 0.0033445 k( 20) = ( 0.2317073 0.0000000 -0.0000000), wk = 0.0033445 k( 21) = ( 0.2439024 0.0000000 -0.0000000), wk = 0.0033445 k( 22) = ( 0.2560976 -0.0000000 -0.0000000), wk = 0.0033445 k( 23) = ( 0.2682927 -0.0000000 0.0000000), wk = 0.0033445 k( 24) = ( 0.2804878 -0.0000000 0.0000000), wk = 0.0033445 k( 25) = ( 0.2926829 -0.0000000 0.0000000), wk = 0.0033445 k( 26) = ( 0.3048781 -0.0000000 0.0000000), wk = 0.0033445 k( 27) = ( 0.3170732 -0.0000000 0.0000000), wk = 0.0033445 k( 28) = ( 0.3292683 0.0000000 -0.0000000), wk = 0.0033445 k( 29) = ( 0.3414634 0.0000000 -0.0000000), wk = 0.0033445 k( 30) = ( 0.3536585 0.0000000 0.0000000), wk = 0.0033445 k( 31) = ( 0.3658537 0.0000000 0.0000000), wk = 0.0033445 k( 32) = ( 0.3780488 -0.0000000 -0.0000000), wk = 0.0033445 k( 33) = ( 0.3902439 -0.0000000 -0.0000000), wk = 0.0033445 k( 34) = ( 0.4024390 -0.0000000 0.0000000), wk = 0.0033445 k( 35) = ( 0.4146341 0.0000000 -0.0000000), wk = 0.0033445 k( 36) = ( 0.4268293 0.0000000 -0.0000000), wk = 0.0033445 k( 37) = ( 0.4390244 0.0000000 -0.0000000), wk = 0.0033445 k( 38) = ( 0.4512195 0.0000000 0.0000000), wk = 0.0033445 k( 39) = ( 0.4634146 0.0000000 -0.0000000), wk = 0.0033445 k( 40) = ( 0.4756098 0.0000000 0.0000000), wk = 0.0033445 k( 41) = ( 0.4878049 0.0000000 -0.0000000), wk = 0.0033445 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033445 k( 43) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033445 k( 44) = ( 0.4930556 0.0138889 -0.0000000), wk = 0.0033445 k( 45) = ( 0.4861111 0.0277778 0.0000000), wk = 0.0033445 k( 46) = ( 0.4791667 0.0416667 -0.0000000), wk = 0.0033445 k( 47) = ( 0.4722222 0.0555556 -0.0000000), wk = 0.0033445 k( 48) = ( 0.4652778 0.0694444 -0.0000000), wk = 0.0033445 k( 49) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0033445 k( 50) = ( 0.4513889 0.0972222 0.0000000), wk = 0.0033445 k( 51) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0033445 k( 52) = ( 0.4375000 0.1250000 0.0000000), wk = 0.0033445 k( 53) = ( 0.4305556 0.1388889 0.0000000), wk = 0.0033445 k( 54) = ( 0.4236111 0.1527778 -0.0000000), wk = 0.0033445 k( 55) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0033445 k( 56) = ( 0.4097222 0.1805556 -0.0000000), wk = 0.0033445 k( 57) = ( 0.4027778 0.1944444 0.0000000), wk = 0.0033445 k( 58) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0033445 k( 59) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0033445 k( 60) = ( 0.3819444 0.2361111 0.0000000), wk = 0.0033445 k( 61) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0033445 k( 62) = ( 0.3680556 0.2638889 0.0000000), wk = 0.0033445 k( 63) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0033445 k( 64) = ( 0.3541667 0.2916667 0.0000000), wk = 0.0033445 k( 65) = ( 0.3472222 0.3055556 0.0000000), wk = 0.0033445 k( 66) = ( 0.3402778 0.3194444 0.0000000), wk = 0.0033445 k( 67) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033445 k( 68) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033445 k( 69) = ( 0.3262411 0.3262411 -0.0000000), wk = 0.0033445 k( 70) = ( 0.3191489 0.3191489 -0.0000000), wk = 0.0033445 k( 71) = ( 0.3120567 0.3120567 0.0000000), wk = 0.0033445 k( 72) = ( 0.3049645 0.3049645 -0.0000000), wk = 0.0033445 k( 73) = ( 0.2978723 0.2978723 -0.0000000), wk = 0.0033445 k( 74) = ( 0.2907801 0.2907801 0.0000000), wk = 0.0033445 k( 75) = ( 0.2836879 0.2836879 -0.0000000), wk = 0.0033445 k( 76) = ( 0.2765957 0.2765957 -0.0000000), wk = 0.0033445 k( 77) = ( 0.2695035 0.2695035 0.0000000), wk = 0.0033445 k( 78) = ( 0.2624113 0.2624113 0.0000000), wk = 0.0033445 k( 79) = ( 0.2553191 0.2553191 -0.0000000), wk = 0.0033445 k( 80) = ( 0.2482270 0.2482270 0.0000000), wk = 0.0033445 k( 81) = ( 0.2411348 0.2411348 -0.0000000), wk = 0.0033445 k( 82) = ( 0.2340425 0.2340426 0.0000000), wk = 0.0033445 k( 83) = ( 0.2269503 0.2269504 0.0000000), wk = 0.0033445 k( 84) = ( 0.2198582 0.2198582 0.0000000), wk = 0.0033445 k( 85) = ( 0.2127660 0.2127660 0.0000000), wk = 0.0033445 k( 86) = ( 0.2056738 0.2056738 0.0000000), wk = 0.0033445 k( 87) = ( 0.1985816 0.1985816 -0.0000000), wk = 0.0033445 k( 88) = ( 0.1914894 0.1914894 0.0000000), wk = 0.0033445 k( 89) = ( 0.1843972 0.1843972 -0.0000000), wk = 0.0033445 k( 90) = ( 0.1773050 0.1773050 0.0000000), wk = 0.0033445 k( 91) = ( 0.1702128 0.1702128 0.0000000), wk = 0.0033445 k( 92) = ( 0.1631206 0.1631206 0.0000000), wk = 0.0033445 k( 93) = ( 0.1560284 0.1560284 0.0000000), wk = 0.0033445 k( 94) = ( 0.1489362 0.1489362 -0.0000000), wk = 0.0033445 k( 95) = ( 0.1418440 0.1418440 -0.0000000), wk = 0.0033445 k( 96) = ( 0.1347518 0.1347518 -0.0000000), wk = 0.0033445 k( 97) = ( 0.1276596 0.1276596 0.0000000), wk = 0.0033445 k( 98) = ( 0.1205674 0.1205674 0.0000000), wk = 0.0033445 k( 99) = ( 0.1134752 0.1134752 0.0000000), wk = 0.0033445 k( 100) = ( 0.1063830 0.1063830 0.0000000), wk = 0.0033445 k( 101) = ( 0.0992908 0.0992908 -0.0000000), wk = 0.0033445 k( 102) = ( 0.0921986 0.0921986 -0.0000000), wk = 0.0033445 k( 103) = ( 0.0851064 0.0851064 0.0000000), wk = 0.0033445 k( 104) = ( 0.0780142 0.0780142 -0.0000000), wk = 0.0033445 k( 105) = ( 0.0709220 0.0709220 0.0000000), wk = 0.0033445 k( 106) = ( 0.0638298 0.0638298 0.0000000), wk = 0.0033445 k( 107) = ( 0.0567376 0.0567376 0.0000000), wk = 0.0033445 k( 108) = ( 0.0496454 0.0496454 -0.0000000), wk = 0.0033445 k( 109) = ( 0.0425532 0.0425532 0.0000000), wk = 0.0033445 k( 110) = ( 0.0354610 0.0354610 0.0000000), wk = 0.0033445 k( 111) = ( 0.0283688 0.0283688 -0.0000000), wk = 0.0033445 k( 112) = ( 0.0212766 0.0212766 -0.0000000), wk = 0.0033445 k( 113) = ( 0.0141844 0.0141844 0.0000000), wk = 0.0033445 k( 114) = ( 0.0070922 0.0070922 0.0000000), wk = 0.0033445 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033445 k( 117) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0033445 k( 118) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0033445 k( 119) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0033445 k( 120) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0033445 k( 121) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0033445 k( 122) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0033445 k( 123) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0033445 k( 124) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0033445 k( 125) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0033445 k( 126) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0033445 k( 127) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0033445 k( 128) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0033445 k( 129) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0033445 k( 130) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0033445 k( 131) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0033445 k( 132) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0033445 k( 133) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0033445 k( 134) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0033445 k( 135) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0033445 k( 136) = ( 0.0000000 0.0000000 0.4545454), wk = 0.0033445 k( 137) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0033445 k( 138) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033445 k( 139) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033445 k( 140) = ( 0.0121951 0.0000000 0.5000000), wk = 0.0033445 k( 141) = ( 0.0243902 0.0000000 0.5000000), wk = 0.0033445 k( 142) = ( 0.0365854 0.0000000 0.5000000), wk = 0.0033445 k( 143) = ( 0.0487805 -0.0000000 0.5000000), wk = 0.0033445 k( 144) = ( 0.0609756 0.0000000 0.5000000), wk = 0.0033445 k( 145) = ( 0.0731707 0.0000000 0.5000000), wk = 0.0033445 k( 146) = ( 0.0853658 0.0000000 0.5000000), wk = 0.0033445 k( 147) = ( 0.0975610 -0.0000000 0.5000000), wk = 0.0033445 k( 148) = ( 0.1097561 -0.0000000 0.5000000), wk = 0.0033445 k( 149) = ( 0.1219512 0.0000000 0.5000000), wk = 0.0033445 k( 150) = ( 0.1341463 -0.0000000 0.5000000), wk = 0.0033445 k( 151) = ( 0.1463415 0.0000000 0.5000000), wk = 0.0033445 k( 152) = ( 0.1585366 0.0000000 0.5000000), wk = 0.0033445 k( 153) = ( 0.1707317 0.0000000 0.5000000), wk = 0.0033445 k( 154) = ( 0.1829268 0.0000000 0.5000000), wk = 0.0033445 k( 155) = ( 0.1951219 -0.0000000 0.5000000), wk = 0.0033445 k( 156) = ( 0.2073171 -0.0000000 0.5000000), wk = 0.0033445 k( 157) = ( 0.2195122 -0.0000000 0.5000000), wk = 0.0033445 k( 158) = ( 0.2317073 0.0000000 0.5000000), wk = 0.0033445 k( 159) = ( 0.2439024 0.0000000 0.5000000), wk = 0.0033445 k( 160) = ( 0.2560976 -0.0000000 0.5000000), wk = 0.0033445 k( 161) = ( 0.2682927 -0.0000000 0.5000000), wk = 0.0033445 k( 162) = ( 0.2804878 -0.0000000 0.5000000), wk = 0.0033445 k( 163) = ( 0.2926829 -0.0000000 0.5000000), wk = 0.0033445 k( 164) = ( 0.3048781 -0.0000000 0.5000000), wk = 0.0033445 k( 165) = ( 0.3170732 -0.0000000 0.5000000), wk = 0.0033445 k( 166) = ( 0.3292683 0.0000000 0.5000000), wk = 0.0033445 k( 167) = ( 0.3414634 0.0000000 0.5000000), wk = 0.0033445 k( 168) = ( 0.3536585 0.0000000 0.5000000), wk = 0.0033445 k( 169) = ( 0.3658537 0.0000000 0.5000000), wk = 0.0033445 k( 170) = ( 0.3780488 -0.0000000 0.5000000), wk = 0.0033445 k( 171) = ( 0.3902439 -0.0000000 0.5000000), wk = 0.0033445 k( 172) = ( 0.4024390 -0.0000000 0.5000000), wk = 0.0033445 k( 173) = ( 0.4146341 0.0000000 0.5000000), wk = 0.0033445 k( 174) = ( 0.4268293 0.0000000 0.5000000), wk = 0.0033445 k( 175) = ( 0.4390244 0.0000000 0.5000000), wk = 0.0033445 k( 176) = ( 0.4512195 0.0000000 0.5000000), wk = 0.0033445 k( 177) = ( 0.4634146 0.0000000 0.5000000), wk = 0.0033445 k( 178) = ( 0.4756098 0.0000000 0.5000000), wk = 0.0033445 k( 179) = ( 0.4878049 0.0000000 0.5000000), wk = 0.0033445 k( 180) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033445 k( 181) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033445 k( 182) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0033445 k( 183) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0033445 k( 184) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0033445 k( 185) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0033445 k( 186) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0033445 k( 187) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0033445 k( 188) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0033445 k( 189) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0033445 k( 190) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0033445 k( 191) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0033445 k( 192) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0033445 k( 193) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0033445 k( 194) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0033445 k( 195) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0033445 k( 196) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0033445 k( 197) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0033445 k( 198) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0033445 k( 199) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0033445 k( 200) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0033445 k( 201) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0033445 k( 202) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0033445 k( 203) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0033445 k( 204) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0033445 k( 205) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033445 k( 206) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033445 k( 207) = ( 0.3262411 0.3262411 0.5000000), wk = 0.0033445 k( 208) = ( 0.3191489 0.3191489 0.5000000), wk = 0.0033445 k( 209) = ( 0.3120567 0.3120567 0.5000000), wk = 0.0033445 k( 210) = ( 0.3049645 0.3049645 0.5000000), wk = 0.0033445 k( 211) = ( 0.2978723 0.2978723 0.5000000), wk = 0.0033445 k( 212) = ( 0.2907801 0.2907801 0.5000000), wk = 0.0033445 k( 213) = ( 0.2836879 0.2836879 0.5000000), wk = 0.0033445 k( 214) = ( 0.2765957 0.2765957 0.5000000), wk = 0.0033445 k( 215) = ( 0.2695035 0.2695035 0.5000000), wk = 0.0033445 k( 216) = ( 0.2624113 0.2624113 0.5000000), wk = 0.0033445 k( 217) = ( 0.2553191 0.2553191 0.5000000), wk = 0.0033445 k( 218) = ( 0.2482270 0.2482270 0.5000000), wk = 0.0033445 k( 219) = ( 0.2411348 0.2411348 0.5000000), wk = 0.0033445 k( 220) = ( 0.2340425 0.2340426 0.5000000), wk = 0.0033445 k( 221) = ( 0.2269503 0.2269504 0.5000000), wk = 0.0033445 k( 222) = ( 0.2198582 0.2198582 0.5000000), wk = 0.0033445 k( 223) = ( 0.2127660 0.2127660 0.5000000), wk = 0.0033445 k( 224) = ( 0.2056738 0.2056738 0.5000000), wk = 0.0033445 k( 225) = ( 0.1985816 0.1985816 0.5000000), wk = 0.0033445 k( 226) = ( 0.1914894 0.1914894 0.5000000), wk = 0.0033445 k( 227) = ( 0.1843972 0.1843972 0.5000000), wk = 0.0033445 k( 228) = ( 0.1773050 0.1773050 0.5000000), wk = 0.0033445 k( 229) = ( 0.1702128 0.1702128 0.5000000), wk = 0.0033445 k( 230) = ( 0.1631206 0.1631206 0.5000000), wk = 0.0033445 k( 231) = ( 0.1560284 0.1560284 0.5000000), wk = 0.0033445 k( 232) = ( 0.1489362 0.1489362 0.5000000), wk = 0.0033445 k( 233) = ( 0.1418440 0.1418440 0.5000000), wk = 0.0033445 k( 234) = ( 0.1347518 0.1347518 0.5000000), wk = 0.0033445 k( 235) = ( 0.1276596 0.1276596 0.5000000), wk = 0.0033445 k( 236) = ( 0.1205674 0.1205674 0.5000000), wk = 0.0033445 k( 237) = ( 0.1134752 0.1134752 0.5000000), wk = 0.0033445 k( 238) = ( 0.1063830 0.1063830 0.5000000), wk = 0.0033445 k( 239) = ( 0.0992908 0.0992908 0.5000000), wk = 0.0033445 k( 240) = ( 0.0921986 0.0921986 0.5000000), wk = 0.0033445 k( 241) = ( 0.0851064 0.0851064 0.5000000), wk = 0.0033445 k( 242) = ( 0.0780142 0.0780142 0.5000000), wk = 0.0033445 k( 243) = ( 0.0709220 0.0709220 0.5000000), wk = 0.0033445 k( 244) = ( 0.0638298 0.0638298 0.5000000), wk = 0.0033445 k( 245) = ( 0.0567376 0.0567376 0.5000000), wk = 0.0033445 k( 246) = ( 0.0496454 0.0496454 0.5000000), wk = 0.0033445 k( 247) = ( 0.0425532 0.0425532 0.5000000), wk = 0.0033445 k( 248) = ( 0.0354610 0.0354610 0.5000000), wk = 0.0033445 k( 249) = ( 0.0283688 0.0283688 0.5000000), wk = 0.0033445 k( 250) = ( 0.0212766 0.0212766 0.5000000), wk = 0.0033445 k( 251) = ( 0.0141844 0.0141844 0.5000000), wk = 0.0033445 k( 252) = ( 0.0070922 0.0070922 0.5000000), wk = 0.0033445 k( 253) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033445 k( 254) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033445 k( 255) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0033445 k( 256) = ( 0.5000000 0.0000000 0.4545454), wk = 0.0033445 k( 257) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0033445 k( 258) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0033445 k( 259) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0033445 k( 260) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0033445 k( 261) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0033445 k( 262) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0033445 k( 263) = ( 0.5000000 0.0000000 0.2954545), wk = 0.0033445 k( 264) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0033445 k( 265) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0033445 k( 266) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0033445 k( 267) = ( 0.5000000 0.0000000 0.2045454), wk = 0.0033445 k( 268) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0033445 k( 269) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0033445 k( 270) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0033445 k( 271) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0033445 k( 272) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0033445 k( 273) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0033445 k( 274) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0033445 k( 275) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0033445 k( 276) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033445 k( 277) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033445 k( 278) = ( 0.3333333 0.3333333 0.0227273), wk = 0.0033445 k( 279) = ( 0.3333333 0.3333333 0.0454545), wk = 0.0033445 k( 280) = ( 0.3333333 0.3333333 0.0681818), wk = 0.0033445 k( 281) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0033445 k( 282) = ( 0.3333333 0.3333333 0.1136364), wk = 0.0033445 k( 283) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0033445 k( 284) = ( 0.3333333 0.3333333 0.1590909), wk = 0.0033445 k( 285) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0033445 k( 286) = ( 0.3333333 0.3333333 0.2045454), wk = 0.0033445 k( 287) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0033445 k( 288) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0033445 k( 289) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0033445 k( 290) = ( 0.3333333 0.3333333 0.2954545), wk = 0.0033445 k( 291) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0033445 k( 292) = ( 0.3333333 0.3333333 0.3409091), wk = 0.0033445 k( 293) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0033445 k( 294) = ( 0.3333333 0.3333333 0.3863636), wk = 0.0033445 k( 295) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0033445 k( 296) = ( 0.3333333 0.3333333 0.4318182), wk = 0.0033445 k( 297) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0033445 k( 298) = ( 0.3333333 0.3333333 0.4772727), wk = 0.0033445 k( 299) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033445 Dense grid: 120389 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 860, 28) NL pseudopotentials 0.63 Mb ( 430, 96) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3347) G-vector shells 0.01 Mb ( 1568) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.47 Mb ( 860, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.08 Mb ( 96, 2, 28) The potential is recalculated from file : ./LiI.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.9 secs Computing kpt #: 6 total cpu time spent up to now is 4.4 secs Computing kpt #: 7 total cpu time spent up to now is 4.9 secs Computing kpt #: 8 total cpu time spent up to now is 5.5 secs Computing kpt #: 9 total cpu time spent up to now is 6.0 secs Computing kpt #: 10 total cpu time spent up to now is 6.6 secs Computing kpt #: 11 total cpu time spent up to now is 7.2 secs Computing kpt #: 12 total cpu time spent up to now is 7.8 secs Computing kpt #: 13 total cpu time spent up to now is 8.4 secs Computing kpt #: 14 total cpu time spent up to now is 8.8 secs Computing kpt #: 15 total cpu time spent up to now is 9.3 secs Computing kpt #: 16 total cpu time spent up to now is 9.8 secs Computing kpt #: 17 total cpu time spent up to now is 10.2 secs Computing kpt #: 18 total cpu time spent up to now is 10.7 secs Computing kpt #: 19 total cpu time spent up to now is 11.2 secs Computing kpt #: 20 total cpu time spent up to now is 11.6 secs Computing kpt #: 21 total cpu time spent up to now is 12.1 secs Computing kpt #: 22 total cpu time spent up to now is 12.6 secs Computing kpt #: 23 total cpu time spent up to now is 13.1 secs Computing kpt #: 24 total cpu time spent up to now is 13.6 secs Computing kpt #: 25 total cpu time spent up to now is 14.2 secs Computing kpt #: 26 total cpu time spent up to now is 14.7 secs Computing kpt #: 27 total cpu time spent up to now is 15.2 secs Computing kpt #: 28 total cpu time spent up to now is 15.7 secs Computing kpt #: 29 total cpu time spent up to now is 16.2 secs Computing kpt #: 30 total cpu time spent up to now is 16.7 secs Computing kpt #: 31 total cpu time spent up to now is 17.1 secs Computing kpt #: 32 total cpu time spent up to now is 17.7 secs Computing kpt #: 33 total cpu time spent up to now is 18.2 secs Computing kpt #: 34 total cpu time spent up to now is 18.6 secs Computing kpt #: 35 total cpu time spent up to now is 19.1 secs Computing kpt #: 36 total cpu time spent up to now is 19.6 secs Computing kpt #: 37 total cpu time spent up to now is 20.1 secs Computing kpt #: 38 total cpu time spent up to now is 20.5 secs Computing kpt #: 39 total cpu time spent up to now is 21.0 secs Computing kpt #: 40 total cpu time spent up to now is 21.5 secs Computing kpt #: 41 total cpu time spent up to now is 21.9 secs Computing kpt #: 42 total cpu time spent up to now is 22.4 secs Computing kpt #: 43 total cpu time spent up to now is 22.9 secs Computing kpt #: 44 total cpu time spent up to now is 23.3 secs Computing kpt #: 45 total cpu time spent up to now is 23.8 secs Computing kpt #: 46 total cpu time spent up to now is 24.3 secs Computing kpt #: 47 total cpu time spent up to now is 24.8 secs Computing kpt #: 48 total cpu time spent up to now is 25.3 secs Computing kpt #: 49 total cpu time spent up to now is 25.7 secs Computing kpt #: 50 total cpu time spent up to now is 26.2 secs Computing kpt #: 51 total cpu time spent up to now is 26.7 secs Computing kpt #: 52 total cpu time spent up to now is 27.1 secs Computing kpt #: 53 total cpu time spent up to now is 27.6 secs Computing kpt #: 54 total cpu time spent up to now is 28.0 secs Computing kpt #: 55 total cpu time spent up to now is 28.5 secs Computing kpt #: 56 total cpu time spent up to now is 29.0 secs Computing kpt #: 57 total cpu time spent up to now is 29.4 secs Computing kpt #: 58 total cpu time spent up to now is 29.9 secs Computing kpt #: 59 total cpu time spent up to now is 30.4 secs Computing kpt #: 60 total cpu time spent up to now is 30.9 secs Computing kpt #: 61 total cpu time spent up to now is 31.4 secs Computing kpt #: 62 total cpu time spent up to now is 31.9 secs Computing kpt #: 63 total cpu time spent up to now is 32.5 secs Computing kpt #: 64 total cpu time spent up to now is 33.0 secs Computing kpt #: 65 total cpu time spent up to now is 33.6 secs Computing kpt #: 66 total cpu time spent up to now is 34.2 secs Computing kpt #: 67 total cpu time spent up to now is 34.8 secs Computing kpt #: 68 total cpu time spent up to now is 35.4 secs Computing kpt #: 69 total cpu time spent up to now is 36.0 secs Computing kpt #: 70 total cpu time spent up to now is 36.6 secs Computing kpt #: 71 total cpu time spent up to now is 37.2 secs Computing kpt #: 72 total cpu time spent up to now is 37.7 secs Computing kpt #: 73 total cpu time spent up to now is 38.3 secs Computing kpt #: 74 total cpu time spent up to now is 38.8 secs Computing kpt #: 75 total cpu time spent up to now is 39.4 secs Computing kpt #: 76 total cpu time spent up to now is 39.9 secs Computing kpt #: 77 total cpu time spent up to now is 40.4 secs Computing kpt #: 78 total cpu time spent up to now is 40.9 secs Computing kpt #: 79 total cpu time spent up to now is 41.4 secs Computing kpt #: 80 total cpu time spent up to now is 41.9 secs Computing kpt #: 81 total cpu time spent up to now is 42.4 secs Computing kpt #: 82 total cpu time spent up to now is 42.9 secs Computing kpt #: 83 total cpu time spent up to now is 43.4 secs Computing kpt #: 84 total cpu time spent up to now is 43.9 secs Computing kpt #: 85 total cpu time spent up to now is 44.4 secs Computing kpt #: 86 total cpu time spent up to now is 44.9 secs Computing kpt #: 87 total cpu time spent up to now is 45.4 secs Computing kpt #: 88 total cpu time spent up to now is 45.9 secs Computing kpt #: 89 total cpu time spent up to now is 46.3 secs Computing kpt #: 90 total cpu time spent up to now is 46.8 secs Computing kpt #: 91 total cpu time spent up to now is 47.2 secs Computing kpt #: 92 total cpu time spent up to now is 47.7 secs Computing kpt #: 93 total cpu time spent up to now is 48.1 secs Computing kpt #: 94 total cpu time spent up to now is 48.6 secs Computing kpt #: 95 total cpu time spent up to now is 49.0 secs Computing kpt #: 96 total cpu time spent up to now is 49.5 secs Computing kpt #: 97 total cpu time spent up to now is 50.0 secs Computing kpt #: 98 total cpu time spent up to now is 50.4 secs Computing kpt #: 99 total cpu time spent up to now is 50.9 secs Computing kpt #: 100 total cpu time spent up to now is 51.4 secs Computing kpt #: 101 total cpu time spent up to now is 51.8 secs Computing kpt #: 102 total cpu time spent up to now is 52.4 secs Computing kpt #: 103 total cpu time spent up to now is 52.9 secs Computing kpt #: 104 total cpu time spent up to now is 53.5 secs Computing kpt #: 105 total cpu time spent up to now is 54.1 secs Computing kpt #: 106 total cpu time spent up to now is 54.7 secs Computing kpt #: 107 total cpu time spent up to now is 55.5 secs Computing kpt #: 108 total cpu time spent up to now is 56.3 secs Computing kpt #: 109 total cpu time spent up to now is 56.9 secs Computing kpt #: 110 total cpu time spent up to now is 57.3 secs Computing kpt #: 111 total cpu time spent up to now is 57.8 secs Computing kpt #: 112 total cpu time spent up to now is 58.3 secs Computing kpt #: 113 total cpu time spent up to now is 58.7 secs Computing kpt #: 114 total cpu time spent up to now is 59.2 secs Computing kpt #: 115 total cpu time spent up to now is 59.6 secs Computing kpt #: 116 total cpu time spent up to now is 60.1 secs Computing kpt #: 117 total cpu time spent up to now is 60.5 secs Computing kpt #: 118 total cpu time spent up to now is 61.0 secs Computing kpt #: 119 total cpu time spent up to now is 61.4 secs Computing kpt #: 120 total cpu time spent up to now is 61.9 secs Computing kpt #: 121 total cpu time spent up to now is 62.4 secs Computing kpt #: 122 total cpu time spent up to now is 62.9 secs Computing kpt #: 123 total cpu time spent up to now is 63.5 secs Computing kpt #: 124 total cpu time spent up to now is 64.0 secs Computing kpt #: 125 total cpu time spent up to now is 64.6 secs Computing kpt #: 126 total cpu time spent up to now is 65.2 secs Computing kpt #: 127 total cpu time spent up to now is 65.7 secs Computing kpt #: 128 total cpu time spent up to now is 66.3 secs Computing kpt #: 129 total cpu time spent up to now is 66.9 secs Computing kpt #: 130 total cpu time spent up to now is 67.5 secs Computing kpt #: 131 total cpu time spent up to now is 68.1 secs Computing kpt #: 132 total cpu time spent up to now is 68.8 secs Computing kpt #: 133 total cpu time spent up to now is 69.4 secs Computing kpt #: 134 total cpu time spent up to now is 70.0 secs Computing kpt #: 135 total cpu time spent up to now is 70.6 secs Computing kpt #: 136 total cpu time spent up to now is 71.3 secs Computing kpt #: 137 total cpu time spent up to now is 72.1 secs Computing kpt #: 138 total cpu time spent up to now is 72.8 secs Computing kpt #: 139 total cpu time spent up to now is 73.6 secs Computing kpt #: 140 total cpu time spent up to now is 74.4 secs Computing kpt #: 141 total cpu time spent up to now is 75.1 secs Computing kpt #: 142 total cpu time spent up to now is 75.7 secs Computing kpt #: 143 total cpu time spent up to now is 76.3 secs Computing kpt #: 144 total cpu time spent up to now is 76.8 secs Computing kpt #: 145 total cpu time spent up to now is 77.4 secs Computing kpt #: 146 total cpu time spent up to now is 78.0 secs Computing kpt #: 147 total cpu time spent up to now is 78.5 secs Computing kpt #: 148 total cpu time spent up to now is 79.0 secs Computing kpt #: 149 total cpu time spent up to now is 79.5 secs Computing kpt #: 150 total cpu time spent up to now is 79.9 secs Computing kpt #: 151 total cpu time spent up to now is 80.4 secs Computing kpt #: 152 total cpu time spent up to now is 80.9 secs Computing kpt #: 153 total cpu time spent up to now is 81.3 secs Computing kpt #: 154 total cpu time spent up to now is 81.8 secs Computing kpt #: 155 total cpu time spent up to now is 82.3 secs Computing kpt #: 156 total cpu time spent up to now is 82.8 secs Computing kpt #: 157 total cpu time spent up to now is 83.3 secs Computing kpt #: 158 total cpu time spent up to now is 83.8 secs Computing kpt #: 159 total cpu time spent up to now is 84.3 secs Computing kpt #: 160 total cpu time spent up to now is 84.8 secs Computing kpt #: 161 total cpu time spent up to now is 85.3 secs Computing kpt #: 162 total cpu time spent up to now is 85.8 secs Computing kpt #: 163 total cpu time spent up to now is 86.3 secs Computing kpt #: 164 total cpu time spent up to now is 86.8 secs Computing kpt #: 165 total cpu time spent up to now is 87.3 secs Computing kpt #: 166 total cpu time spent up to now is 87.8 secs Computing kpt #: 167 total cpu time spent up to now is 88.2 secs Computing kpt #: 168 total cpu time spent up to now is 88.7 secs Computing kpt #: 169 total cpu time spent up to now is 89.2 secs Computing kpt #: 170 total cpu time spent up to now is 89.7 secs Computing kpt #: 171 total cpu time spent up to now is 90.1 secs Computing kpt #: 172 total cpu time spent up to now is 90.6 secs Computing kpt #: 173 total cpu time spent up to now is 91.1 secs Computing kpt #: 174 total cpu time spent up to now is 91.6 secs Computing kpt #: 175 total cpu time spent up to now is 92.0 secs Computing kpt #: 176 total cpu time spent up to now is 92.5 secs Computing kpt #: 177 total cpu time spent up to now is 93.0 secs Computing kpt #: 178 total cpu time spent up to now is 93.5 secs Computing kpt #: 179 total cpu time spent up to now is 93.9 secs Computing kpt #: 180 total cpu time spent up to now is 94.4 secs Computing kpt #: 181 total cpu time spent up to now is 94.9 secs Computing kpt #: 182 total cpu time spent up to now is 95.3 secs Computing kpt #: 183 total cpu time spent up to now is 95.8 secs Computing kpt #: 184 total cpu time spent up to now is 96.3 secs Computing kpt #: 185 total cpu time spent up to now is 96.8 secs Computing kpt #: 186 total cpu time spent up to now is 97.2 secs Computing kpt #: 187 total cpu time spent up to now is 97.7 secs Computing kpt #: 188 total cpu time spent up to now is 98.2 secs Computing kpt #: 189 total cpu time spent up to now is 98.8 secs Computing kpt #: 190 total cpu time spent up to now is 99.3 secs Computing kpt #: 191 total cpu time spent up to now is 99.8 secs Computing kpt #: 192 total cpu time spent up to now is 100.3 secs Computing kpt #: 193 total cpu time spent up to now is 100.8 secs Computing kpt #: 194 total cpu time spent up to now is 101.3 secs Computing kpt #: 195 total cpu time spent up to now is 101.8 secs Computing kpt #: 196 total cpu time spent up to now is 102.3 secs Computing kpt #: 197 total cpu time spent up to now is 102.8 secs Computing kpt #: 198 total cpu time spent up to now is 103.2 secs Computing kpt #: 199 total cpu time spent up to now is 103.8 secs Computing kpt #: 200 total cpu time spent up to now is 104.3 secs Computing kpt #: 201 total cpu time spent up to now is 104.7 secs Computing kpt #: 202 total cpu time spent up to now is 105.2 secs Computing kpt #: 203 total cpu time spent up to now is 105.6 secs Computing kpt #: 204 total cpu time spent up to now is 106.1 secs Computing kpt #: 205 total cpu time spent up to now is 106.6 secs Computing kpt #: 206 total cpu time spent up to now is 107.0 secs Computing kpt #: 207 total cpu time spent up to now is 107.4 secs Computing kpt #: 208 total cpu time spent up to now is 107.9 secs Computing kpt #: 209 total cpu time spent up to now is 108.3 secs Computing kpt #: 210 total cpu time spent up to now is 108.8 secs Computing kpt #: 211 total cpu time spent up to now is 109.3 secs Computing kpt #: 212 total cpu time spent up to now is 109.7 secs Computing kpt #: 213 total cpu time spent up to now is 110.2 secs Computing kpt #: 214 total cpu time spent up to now is 110.7 secs Computing kpt #: 215 total cpu time spent up to now is 111.1 secs Computing kpt #: 216 total cpu time spent up to now is 111.6 secs Computing kpt #: 217 total cpu time spent up to now is 112.1 secs Computing kpt #: 218 total cpu time spent up to now is 112.5 secs Computing kpt #: 219 total cpu time spent up to now is 113.0 secs Computing kpt #: 220 total cpu time spent up to now is 113.5 secs Computing kpt #: 221 total cpu time spent up to now is 114.0 secs Computing kpt #: 222 total cpu time spent up to now is 114.5 secs Computing kpt #: 223 total cpu time spent up to now is 115.0 secs Computing kpt #: 224 total cpu time spent up to now is 115.5 secs Computing kpt #: 225 total cpu time spent up to now is 116.0 secs Computing kpt #: 226 total cpu time spent up to now is 116.5 secs Computing kpt #: 227 total cpu time spent up to now is 117.0 secs Computing kpt #: 228 total cpu time spent up to now is 117.5 secs Computing kpt #: 229 total cpu time spent up to now is 118.0 secs Computing kpt #: 230 total cpu time spent up to now is 118.5 secs Computing kpt #: 231 total cpu time spent up to now is 119.0 secs Computing kpt #: 232 total cpu time spent up to now is 119.5 secs Computing kpt #: 233 total cpu time spent up to now is 120.0 secs Computing kpt #: 234 total cpu time spent up to now is 120.5 secs Computing kpt #: 235 total cpu time spent up to now is 121.0 secs Computing kpt #: 236 total cpu time spent up to now is 121.4 secs Computing kpt #: 237 total cpu time spent up to now is 121.9 secs Computing kpt #: 238 total cpu time spent up to now is 122.4 secs Computing kpt #: 239 total cpu time spent up to now is 122.9 secs Computing kpt #: 240 total cpu time spent up to now is 123.3 secs Computing kpt #: 241 total cpu time spent up to now is 123.8 secs Computing kpt #: 242 total cpu time spent up to now is 124.3 secs Computing kpt #: 243 total cpu time spent up to now is 124.7 secs Computing kpt #: 244 total cpu time spent up to now is 125.2 secs Computing kpt #: 245 total cpu time spent up to now is 125.7 secs Computing kpt #: 246 total cpu time spent up to now is 126.2 secs Computing kpt #: 247 total cpu time spent up to now is 126.6 secs Computing kpt #: 248 total cpu time spent up to now is 127.2 secs Computing kpt #: 249 total cpu time spent up to now is 127.8 secs Computing kpt #: 250 total cpu time spent up to now is 128.4 secs Computing kpt #: 251 total cpu time spent up to now is 129.1 secs Computing kpt #: 252 total cpu time spent up to now is 129.8 secs Computing kpt #: 253 total cpu time spent up to now is 130.6 secs Computing kpt #: 254 total cpu time spent up to now is 131.1 secs Computing kpt #: 255 total cpu time spent up to now is 131.6 secs Computing kpt #: 256 total cpu time spent up to now is 132.1 secs Computing kpt #: 257 total cpu time spent up to now is 132.5 secs Computing kpt #: 258 total cpu time spent up to now is 133.0 secs Computing kpt #: 259 total cpu time spent up to now is 133.4 secs Computing kpt #: 260 total cpu time spent up to now is 133.9 secs Computing kpt #: 261 total cpu time spent up to now is 134.3 secs Computing kpt #: 262 total cpu time spent up to now is 134.8 secs Computing kpt #: 263 total cpu time spent up to now is 135.2 secs Computing kpt #: 264 total cpu time spent up to now is 135.7 secs Computing kpt #: 265 total cpu time spent up to now is 136.1 secs Computing kpt #: 266 total cpu time spent up to now is 136.6 secs Computing kpt #: 267 total cpu time spent up to now is 137.2 secs Computing kpt #: 268 total cpu time spent up to now is 137.7 secs Computing kpt #: 269 total cpu time spent up to now is 138.2 secs Computing kpt #: 270 total cpu time spent up to now is 138.8 secs Computing kpt #: 271 total cpu time spent up to now is 139.3 secs Computing kpt #: 272 total cpu time spent up to now is 139.7 secs Computing kpt #: 273 total cpu time spent up to now is 140.2 secs Computing kpt #: 274 total cpu time spent up to now is 140.7 secs Computing kpt #: 275 total cpu time spent up to now is 141.2 secs Computing kpt #: 276 total cpu time spent up to now is 141.6 secs Computing kpt #: 277 total cpu time spent up to now is 142.2 secs Computing kpt #: 278 total cpu time spent up to now is 142.8 secs Computing kpt #: 279 total cpu time spent up to now is 143.3 secs Computing kpt #: 280 total cpu time spent up to now is 143.8 secs Computing kpt #: 281 total cpu time spent up to now is 144.3 secs Computing kpt #: 282 total cpu time spent up to now is 144.8 secs Computing kpt #: 283 total cpu time spent up to now is 145.3 secs Computing kpt #: 284 total cpu time spent up to now is 145.8 secs Computing kpt #: 285 total cpu time spent up to now is 146.2 secs Computing kpt #: 286 total cpu time spent up to now is 146.7 secs Computing kpt #: 287 total cpu time spent up to now is 147.2 secs Computing kpt #: 288 total cpu time spent up to now is 147.7 secs Computing kpt #: 289 total cpu time spent up to now is 148.1 secs Computing kpt #: 290 total cpu time spent up to now is 148.6 secs Computing kpt #: 291 total cpu time spent up to now is 149.0 secs Computing kpt #: 292 total cpu time spent up to now is 149.5 secs Computing kpt #: 293 total cpu time spent up to now is 149.9 secs Computing kpt #: 294 total cpu time spent up to now is 150.4 secs Computing kpt #: 295 total cpu time spent up to now is 150.8 secs Computing kpt #: 296 total cpu time spent up to now is 151.3 secs Computing kpt #: 297 total cpu time spent up to now is 151.8 secs Computing kpt #: 298 total cpu time spent up to now is 152.2 secs Computing kpt #: 299 total cpu time spent up to now is 152.7 secs ethr = 5.00E-08, avg # of iterations = 19.7 total cpu time spent up to now is 152.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 15123 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8686 -9.8686 -9.5143 -9.5143 -1.1668 -1.1668 0.5235 0.5235 0.7483 0.7483 1.3802 1.3802 1.5806 1.5806 1.6305 1.6305 4.9881 4.9881 5.7052 5.7052 8.0723 8.0723 8.0894 8.0894 k = 0.0122 0.0070-0.0000 ( 15095 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8682 -9.8682 -9.5141 -9.5141 -1.1661 -1.1661 0.5218 0.5218 0.7459 0.7459 1.3774 1.3774 1.5780 1.5780 1.6297 1.6297 4.9933 4.9933 5.7104 5.7104 8.0705 8.0705 8.0892 8.0892 k = 0.0244 0.0141-0.0000 ( 15075 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8669 -9.8669 -9.5134 -9.5134 -1.1639 -1.1639 0.5169 0.5169 0.7389 0.7389 1.3688 1.3688 1.5698 1.5698 1.6277 1.6277 5.0087 5.0087 5.7261 5.7261 8.0590 8.0590 8.0948 8.0948 k = 0.0366 0.0211-0.0000 ( 15067 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8649 -9.8649 -9.5122 -9.5122 -1.1604 -1.1604 0.5085 0.5085 0.7272 0.7272 1.3550 1.3550 1.5558 1.5558 1.6250 1.6250 5.0341 5.0341 5.7518 5.7518 8.0368 8.0368 8.1087 8.1087 k = 0.0488 0.0282-0.0000 ( 15059 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8620 -9.8620 -9.5106 -9.5106 -1.1554 -1.1554 0.4967 0.4967 0.7108 0.7108 1.3366 1.3366 1.5358 1.5358 1.6221 1.6221 5.0689 5.0689 5.7870 5.7870 8.0069 8.0069 8.1293 8.1293 k = 0.0610 0.0352-0.0000 ( 15045 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8584 -9.8584 -9.5085 -9.5085 -1.1490 -1.1490 0.4813 0.4813 0.6897 0.6897 1.3142 1.3142 1.5104 1.5104 1.6188 1.6188 5.1125 5.1125 5.8312 5.8312 7.9716 7.9716 8.1559 8.1559 k = 0.0732 0.0422-0.0000 ( 15041 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8539 -9.8539 -9.5060 -9.5060 -1.1412 -1.1412 0.4622 0.4622 0.6643 0.6643 1.2886 1.2886 1.4802 1.4802 1.6152 1.6152 5.1638 5.1638 5.8834 5.8834 7.9328 7.9328 8.1885 8.1885 k = 0.0854 0.0493-0.0000 ( 15039 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8487 -9.8487 -9.5031 -9.5031 -1.1321 -1.1321 0.4392 0.4392 0.6346 0.6346 1.2605 1.2605 1.4461 1.4461 1.6110 1.6110 5.2221 5.2221 5.9428 5.9428 7.8921 7.8921 8.2268 8.2268 k = 0.0976 0.0563-0.0000 ( 15039 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8428 -9.8428 -9.4998 -9.4998 -1.1217 -1.1217 0.4120 0.4120 0.6011 0.6011 1.2302 1.2302 1.4093 1.4093 1.6062 1.6062 5.2862 5.2862 6.0081 6.0081 7.8512 7.8512 8.2708 8.2708 k = 0.1098 0.0634-0.0000 ( 15037 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8361 -9.8361 -9.4962 -9.4962 -1.1100 -1.1100 0.3804 0.3804 0.5644 0.5644 1.1982 1.1982 1.3707 1.3707 1.6007 1.6007 5.3550 5.3550 6.0781 6.0781 7.8112 7.8112 8.3202 8.3202 k = 0.1220 0.0704-0.0000 ( 15025 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8287 -9.8287 -9.4922 -9.4922 -1.0971 -1.0971 0.3442 0.3442 0.5251 0.5251 1.1646 1.1646 1.3315 1.3315 1.5944 1.5944 5.4273 5.4273 6.1516 6.1516 7.7735 7.7735 8.3747 8.3747 k = 0.1341 0.0774-0.0000 ( 15029 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8206 -9.8206 -9.4879 -9.4879 -1.0830 -1.0830 0.3032 0.3032 0.4839 0.4839 1.1292 1.1292 1.2928 1.2928 1.5873 1.5873 5.5021 5.5021 6.2269 6.2269 7.7392 7.7392 8.3376 8.3376 k = 0.1463 0.0845-0.0000 ( 15029 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8119 -9.8119 -9.4833 -9.4833 -1.0679 -1.0679 0.2575 0.2575 0.4414 0.4414 1.0921 1.0921 1.2555 1.2555 1.5793 1.5793 5.5779 5.5779 6.3025 6.3025 7.7095 7.7095 8.2297 8.2297 k = 0.1585 0.0915-0.0000 ( 15022 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.8026 -9.8026 -9.4785 -9.4785 -1.0519 -1.0519 0.2074 0.2074 0.3978 0.3978 1.0532 1.0532 1.2202 1.2202 1.5705 1.5705 5.6535 5.6535 6.3766 6.3766 7.6857 7.6857 8.1238 8.1238 k = 0.1707 0.0986-0.0000 ( 15020 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7927 -9.7927 -9.4734 -9.4734 -1.0349 -1.0349 0.1536 0.1536 0.3535 0.3535 1.0130 1.0130 1.1872 1.1872 1.5609 1.5609 5.7276 5.7276 6.4473 6.4473 7.6687 7.6687 8.0207 8.0207 k = 0.1829 0.1056-0.0000 ( 15022 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7823 -9.7823 -9.4682 -9.4682 -1.0172 -1.0172 0.0968 0.0968 0.3086 0.3086 0.9718 0.9718 1.1565 1.1565 1.5503 1.5503 5.7989 5.7989 6.5127 6.5127 7.6596 7.6596 7.9209 7.9209 k = 0.1951 0.1127-0.0000 ( 15016 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7714 -9.7714 -9.4629 -9.4629 -0.9990 -0.9990 0.0377 0.0377 0.2632 0.2632 0.9303 0.9303 1.1278 1.1278 1.5390 1.5390 5.8660 5.8660 6.5710 6.5710 7.6586 7.6586 7.8254 7.8254 k = 0.2073 0.1197-0.0000 ( 15014 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7600 -9.7600 -9.4575 -9.4575 -0.9803 -0.9803 -0.0228 -0.0228 0.2174 0.2174 0.8892 0.8892 1.1007 1.1007 1.5268 1.5268 5.9276 5.9276 6.6210 6.6210 7.6624 7.6624 7.7382 7.7382 k = 0.2195 0.1267-0.0000 ( 15020 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7483 -9.7483 -9.4521 -9.4521 -0.9615 -0.9615 -0.0840 -0.0840 0.1715 0.1715 0.8488 0.8488 1.0748 1.0748 1.5138 1.5138 5.9828 5.9828 6.6616 6.6616 7.6277 7.6277 7.7030 7.7030 k = 0.2317 0.1338-0.0000 ( 15016 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7362 -9.7362 -9.4466 -9.4466 -0.9428 -0.9428 -0.1453 -0.1453 0.1257 0.1257 0.8097 0.8097 1.0498 1.0498 1.5001 1.5001 6.0305 6.0305 6.6925 6.6925 7.5488 7.5488 7.7253 7.7253 k = 0.2439 0.1408-0.0000 ( 15022 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7238 -9.7238 -9.4412 -9.4412 -0.9245 -0.9245 -0.2060 -0.2060 0.0806 0.0806 0.7721 0.7721 1.0254 1.0254 1.4858 1.4858 6.0703 6.0703 6.7141 6.7141 7.4692 7.4692 7.7611 7.7611 k = 0.2561 0.1479-0.0000 ( 15026 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7112 -9.7112 -9.4360 -9.4360 -0.9072 -0.9072 -0.2656 -0.2656 0.0366 0.0366 0.7362 0.7362 1.0014 1.0014 1.4708 1.4708 6.1021 6.1021 6.7270 6.7270 7.3930 7.3930 7.8056 7.8056 k = 0.2683 0.1549-0.0000 ( 15036 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.6984 -9.6984 -9.4308 -9.4308 -0.8912 -0.8912 -0.3235 -0.3235 -0.0055 -0.0055 0.7022 0.7022 0.9776 0.9776 1.4553 1.4553 6.1261 6.1261 6.7320 6.7320 7.3208 7.3208 7.8574 7.8574 k = 0.2805 0.1619-0.0000 ( 15024 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.6855 -9.6855 -9.4259 -9.4259 -0.8771 -0.8771 -0.3794 -0.3794 -0.0452 -0.0452 0.6702 0.6702 0.9539 0.9539 1.4395 1.4395 6.1431 6.1431 6.7302 6.7302 7.2530 7.2530 7.9155 7.9155 k = 0.2927 0.1690-0.0000 ( 15018 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.6725 -9.6725 -9.4211 -9.4211 -0.8657 -0.8657 -0.4326 -0.4326 -0.0815 -0.0815 0.6402 0.6402 0.9301 0.9301 1.4233 1.4233 6.1538 6.1538 6.7225 6.7225 7.1895 7.1895 7.9390 7.9390 k = 0.3049 0.1760-0.0000 ( 15010 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.6596 -9.6596 -9.4167 -9.4167 -0.8578 -0.8578 -0.4828 -0.4828 -0.1137 -0.1137 0.6123 0.6123 0.9061 0.9061 1.4070 1.4070 6.1593 6.1593 6.7101 6.7101 7.1304 7.1304 7.8967 7.8967 k = 0.3171 0.1831-0.0000 ( 15008 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.6468 -9.6468 -9.4125 -9.4125 -0.8539 -0.8539 -0.5296 -0.5296 -0.1410 -0.1410 0.5864 0.5864 0.8818 0.8818 1.3907 1.3907 6.1606 6.1606 6.6940 6.6940 7.0757 7.0757 7.8562 7.8562 k = 0.3293 0.1901-0.0000 ( 15014 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.6341 -9.6341 -9.4087 -9.4087 -0.8548 -0.8548 -0.5728 -0.5728 -0.1628 -0.1628 0.5627 0.5627 0.8573 0.8573 1.3745 1.3745 6.1586 6.1586 6.6751 6.6751 7.0252 7.0252 7.8182 7.8182 k = 0.3415 0.1971-0.0000 ( 15018 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.6216 -9.6216 -9.4053 -9.4053 -0.8607 -0.8607 -0.6120 -0.6120 -0.1786 -0.1786 0.5411 0.5411 0.8324 0.8324 1.3585 1.3585 6.1542 6.1542 6.6544 6.6544 6.9791 6.9791 7.7826 7.7826 k = 0.3537 0.2042-0.0000 ( 15012 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.6095 -9.6095 -9.4022 -9.4022 -0.8714 -0.8714 -0.6473 -0.6473 -0.1885 -0.1885 0.5217 0.5217 0.8071 0.8071 1.3431 1.3431 6.1481 6.1481 6.6326 6.6326 6.9370 6.9370 7.7497 7.7497 k = 0.3659 0.2112-0.0000 ( 15018 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5978 -9.5978 -9.3995 -9.3995 -0.8862 -0.8862 -0.6792 -0.6792 -0.1925 -0.1925 0.5046 0.5046 0.7816 0.7816 1.3282 1.3282 6.1409 6.1409 6.6105 6.6105 6.8990 6.8990 7.7193 7.7193 k = 0.3780 0.2183-0.0000 ( 15030 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5866 -9.5866 -9.3973 -9.3973 -0.9039 -0.9039 -0.7079 -0.7079 -0.1916 -0.1916 0.4898 0.4898 0.7559 0.7559 1.3141 1.3141 6.1331 6.1331 6.5887 6.5887 6.8649 6.8649 7.6914 7.6914 k = 0.3902 0.2253-0.0000 ( 15038 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5759 -9.5759 -9.3955 -9.3955 -0.9232 -0.9232 -0.7338 -0.7338 -0.1864 -0.1864 0.4774 0.4774 0.7300 0.7300 1.3008 1.3008 6.1252 6.1252 6.5676 6.5676 6.8346 6.8346 7.6662 7.6662 k = 0.4024 0.2323-0.0000 ( 15030 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5659 -9.5659 -9.3940 -9.3940 -0.9430 -0.9430 -0.7573 -0.7573 -0.1782 -0.1782 0.4674 0.4674 0.7042 0.7042 1.2886 1.2886 6.1174 6.1174 6.5477 6.5477 6.8079 6.8079 7.6437 7.6437 k = 0.4146 0.2394-0.0000 ( 15038 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5567 -9.5567 -9.3929 -9.3929 -0.9621 -0.9621 -0.7784 -0.7784 -0.1678 -0.1678 0.4600 0.4600 0.6788 0.6788 1.2776 1.2776 6.1101 6.1101 6.5294 6.5294 6.7848 6.7848 7.6237 7.6237 k = 0.4268 0.2464-0.0000 ( 15018 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5484 -9.5484 -9.3922 -9.3922 -0.9797 -0.9797 -0.7972 -0.7972 -0.1564 -0.1564 0.4551 0.4551 0.6539 0.6539 1.2678 1.2678 6.1035 6.1035 6.5130 6.5130 6.7650 6.7650 7.6064 7.6064 k = 0.4390 0.2535-0.0000 ( 15016 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5411 -9.5411 -9.3917 -9.3917 -0.9954 -0.9954 -0.8134 -0.8134 -0.1449 -0.1449 0.4528 0.4528 0.6301 0.6301 1.2594 1.2594 6.0977 6.0977 6.4988 6.4988 6.7485 6.7485 7.5918 7.5918 k = 0.4512 0.2605-0.0000 ( 15008 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5349 -9.5349 -9.3915 -9.3915 -1.0087 -1.0087 -0.8269 -0.8269 -0.1342 -0.1342 0.4529 0.4529 0.6078 0.6078 1.2524 1.2524 6.0927 6.0927 6.4868 6.4868 6.7352 6.7352 7.5798 7.5798 k = 0.4634 0.2676-0.0000 ( 15018 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5300 -9.5300 -9.3914 -9.3914 -1.0192 -1.0192 -0.8377 -0.8377 -0.1251 -0.1251 0.4550 0.4550 0.5880 0.5880 1.2470 1.2470 6.0888 6.0888 6.4774 6.4774 6.7249 6.7249 7.5704 7.5704 k = 0.4756 0.2746-0.0000 ( 15012 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5264 -9.5264 -9.3914 -9.3914 -1.0269 -1.0269 -0.8454 -0.8454 -0.1181 -0.1181 0.4584 0.4584 0.5717 0.5717 1.2430 1.2430 6.0860 6.0860 6.4705 6.4705 6.7177 6.7177 7.5638 7.5638 k = 0.4878 0.2816-0.0000 ( 15026 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5242 -9.5242 -9.3914 -9.3914 -1.0315 -1.0315 -0.8501 -0.8501 -0.1137 -0.1137 0.4616 0.4616 0.5606 0.5606 1.2406 1.2406 6.0843 6.0843 6.4664 6.4664 6.7133 6.7133 7.5597 7.5597 k = 0.5000 0.2887-0.0000 ( 15022 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5234 -9.5234 -9.3914 -9.3914 -1.0331 -1.0331 -0.8517 -0.8517 -0.1122 -0.1122 0.4630 0.4630 0.5565 0.5565 1.2398 1.2398 6.0837 6.0837 6.4650 6.4650 6.7119 6.7119 7.5584 7.5584 k = 0.5000 0.2887-0.0000 ( 15022 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5234 -9.5234 -9.3914 -9.3914 -1.0331 -1.0331 -0.8517 -0.8517 -0.1122 -0.1122 0.4630 0.4630 0.5565 0.5565 1.2398 1.2398 6.0837 6.0837 6.4650 6.4650 6.7119 6.7119 7.5584 7.5584 k = 0.4931 0.3007-0.0000 ( 15018 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5232 -9.5232 -9.3914 -9.3914 -1.0326 -1.0326 -0.8510 -0.8510 -0.1114 -0.1114 0.4607 0.4607 0.5556 0.5556 1.2364 1.2364 6.0903 6.0903 6.4709 6.4709 6.7092 6.7092 7.5609 7.5609 k = 0.4861 0.3127-0.0000 ( 15024 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5225 -9.5225 -9.3914 -9.3914 -1.0311 -1.0311 -0.8490 -0.8490 -0.1091 -0.1091 0.4539 0.4539 0.5527 0.5527 1.2264 1.2264 6.1101 6.1101 6.4885 6.4885 6.7013 6.7013 7.5681 7.5681 k = 0.4792 0.3248-0.0000 ( 15032 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5213 -9.5213 -9.3915 -9.3915 -1.0285 -1.0285 -0.8457 -0.8457 -0.1053 -0.1053 0.4428 0.4428 0.5477 0.5477 1.2099 1.2099 6.1426 6.1426 6.5175 6.5175 6.6887 6.6887 7.5799 7.5799 k = 0.4722 0.3368-0.0000 ( 15024 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5197 -9.5197 -9.3916 -9.3916 -1.0250 -1.0250 -0.8410 -0.8410 -0.1001 -0.1001 0.4277 0.4277 0.5405 0.5405 1.1875 1.1875 6.1876 6.1876 6.5569 6.5569 6.6726 6.6726 7.5958 7.5958 k = 0.4653 0.3488-0.0000 ( 15038 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5176 -9.5176 -9.3917 -9.3917 -1.0206 -1.0206 -0.8351 -0.8351 -0.0934 -0.0934 0.4093 0.4093 0.5310 0.5310 1.1598 1.1598 6.2443 6.2443 6.6021 6.6021 6.6581 6.6581 7.6153 7.6153 k = 0.4583 0.3608-0.0000 ( 15032 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5151 -9.5151 -9.3918 -9.3918 -1.0153 -1.0153 -0.8279 -0.8279 -0.0855 -0.0855 0.3879 0.3879 0.5190 0.5190 1.1273 1.1273 6.3118 6.3118 6.6142 6.6142 6.6844 6.6844 7.6381 7.6381 k = 0.4514 0.3729-0.0000 ( 15036 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5121 -9.5121 -9.3920 -9.3920 -1.0093 -1.0093 -0.8195 -0.8195 -0.0763 -0.0763 0.3642 0.3642 0.5045 0.5045 1.0910 1.0910 6.3890 6.3890 6.5934 6.5934 6.7520 6.7520 7.6635 7.6635 k = 0.4444 0.3849-0.0000 ( 15034 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5088 -9.5088 -9.3923 -9.3923 -1.0025 -1.0025 -0.8100 -0.8100 -0.0662 -0.0662 0.3388 0.3388 0.4873 0.4873 1.0516 1.0516 6.4716 6.4716 6.5713 6.5713 6.8325 6.8325 7.6913 7.6913 k = 0.4375 0.3969-0.0000 ( 15020 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5051 -9.5051 -9.3927 -9.3927 -0.9952 -0.9952 -0.7994 -0.7994 -0.0552 -0.0552 0.3125 0.3125 0.4675 0.4675 1.0100 1.0100 6.5168 6.5168 6.5934 6.5934 6.9223 6.9223 7.7211 7.7211 k = 0.4306 0.4090-0.0000 ( 15026 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5011 -9.5011 -9.3932 -9.3932 -0.9874 -0.9874 -0.7879 -0.7879 -0.0439 -0.0439 0.2862 0.2862 0.4452 0.4452 0.9670 0.9670 6.4963 6.4963 6.6883 6.6883 7.0200 7.0200 7.7528 7.7528 k = 0.4236 0.4210-0.0000 ( 15034 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4967 -9.4967 -9.3939 -9.3939 -0.9792 -0.9792 -0.7754 -0.7754 -0.0327 -0.0327 0.2607 0.2607 0.4204 0.4204 0.9232 0.9232 6.4678 6.4678 6.7977 6.7977 7.1246 7.1246 7.7862 7.7862 k = 0.4167 0.4330-0.0000 ( 15022 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4920 -9.4920 -9.3947 -9.3947 -0.9709 -0.9709 -0.7622 -0.7622 -0.0224 -0.0224 0.2373 0.2373 0.3935 0.3935 0.8794 0.8794 6.4386 6.4386 6.9143 6.9143 7.2348 7.2348 7.8212 7.8212 k = 0.4097 0.4450-0.0000 ( 15022 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4871 -9.4871 -9.3957 -9.3957 -0.9627 -0.9627 -0.7484 -0.7484 -0.0141 -0.0141 0.2173 0.2173 0.3651 0.3651 0.8361 0.8361 6.4098 6.4098 7.0361 7.0361 7.3493 7.3493 7.8578 7.8578 k = 0.4028 0.4571-0.0000 ( 15022 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4820 -9.4820 -9.3969 -9.3969 -0.9546 -0.9546 -0.7341 -0.7341 -0.0088 -0.0088 0.2016 0.2016 0.3363 0.3363 0.7936 0.7936 6.3821 6.3821 7.1620 7.1620 7.4664 7.4664 7.8961 7.8961 k = 0.3958 0.4691-0.0000 ( 15022 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4767 -9.4767 -9.3984 -9.3984 -0.9470 -0.9470 -0.7196 -0.7196 -0.0078 -0.0078 0.1907 0.1907 0.3088 0.3088 0.7521 0.7521 6.3559 6.3559 7.2907 7.2907 7.5843 7.5843 7.9365 7.9365 k = 0.3889 0.4811-0.0000 ( 15034 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4712 -9.4712 -9.4002 -9.4002 -0.9400 -0.9400 -0.7050 -0.7050 -0.0111 -0.0111 0.1824 0.1824 0.2860 0.2860 0.7117 0.7117 6.3316 6.3316 7.4208 7.4208 7.7006 7.7006 7.9793 7.9793 k = 0.3819 0.4932-0.0000 ( 15038 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4656 -9.4656 -9.4022 -9.4022 -0.9337 -0.9337 -0.6907 -0.6907 -0.0180 -0.0180 0.1719 0.1719 0.2733 0.2733 0.6724 0.6724 6.3095 6.3095 7.5506 7.5506 7.8121 7.8121 8.0252 8.0252 k = 0.3750 0.5052-0.0000 ( 15060 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4599 -9.4599 -9.4045 -9.4045 -0.9284 -0.9284 -0.6769 -0.6769 -0.0270 -0.0270 0.1552 0.1552 0.2742 0.2742 0.6342 0.6342 6.2897 6.2897 7.6777 7.6777 7.9157 7.9157 8.0754 8.0754 k = 0.3681 0.5172-0.0000 ( 15056 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4543 -9.4543 -9.4073 -9.4073 -0.9241 -0.9241 -0.6641 -0.6641 -0.0366 -0.0366 0.1345 0.1345 0.2865 0.2865 0.5968 0.5968 6.2726 6.2726 7.7982 7.7982 8.0082 8.0082 8.1308 8.1308 k = 0.3611 0.5292-0.0000 ( 15052 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4486 -9.4486 -9.4103 -9.4103 -0.9208 -0.9208 -0.6527 -0.6527 -0.0459 -0.0459 0.1137 0.1137 0.3062 0.3062 0.5602 0.5602 6.2583 6.2583 7.9059 7.9059 8.0881 8.0881 8.1920 8.1920 k = 0.3542 0.5413-0.0000 ( 15048 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4430 -9.4430 -9.4138 -9.4138 -0.9186 -0.9186 -0.6432 -0.6432 -0.0541 -0.0541 0.0958 0.0958 0.3306 0.3306 0.5244 0.5244 6.2470 6.2470 7.9938 7.9938 8.1505 8.1505 8.2634 8.2634 k = 0.3472 0.5533-0.0000 ( 15048 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4375 -9.4375 -9.4178 -9.4178 -0.9173 -0.9173 -0.6359 -0.6359 -0.0608 -0.0608 0.0825 0.0825 0.3584 0.3584 0.4892 0.4892 6.2387 6.2387 8.0585 8.0585 8.1860 8.1860 8.3501 8.3501 k = 0.3403 0.5653-0.0000 ( 15044 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4321 -9.4321 -9.4221 -9.4221 -0.9167 -0.9167 -0.6314 -0.6314 -0.0653 -0.0653 0.0746 0.0746 0.3887 0.3887 0.4547 0.4547 6.2337 6.2337 8.0996 8.0996 8.1984 8.1984 8.4284 8.4284 k = 0.3333 0.5774-0.0000 ( 15030 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4270 -9.4270 -9.4269 -9.4269 -0.9165 -0.9165 -0.6299 -0.6299 -0.0669 -0.0669 0.0721 0.0721 0.4189 0.4189 0.4231 0.4231 6.2320 6.2320 8.1139 8.1139 8.2005 8.2005 8.4410 8.4410 k = 0.3333 0.5774-0.0000 ( 15030 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4270 -9.4270 -9.4269 -9.4269 -0.9165 -0.9165 -0.6299 -0.6299 -0.0669 -0.0669 0.0721 0.0721 0.4189 0.4189 0.4231 0.4231 6.2320 6.2320 8.1139 8.1139 8.2005 8.2005 8.4410 8.4410 k = 0.3262 0.5651-0.0000 ( 15044 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4324 -9.4324 -9.4219 -9.4219 -0.9166 -0.9166 -0.6314 -0.6314 -0.0650 -0.0650 0.0744 0.0744 0.3878 0.3878 0.4557 0.4557 6.2338 6.2338 8.1015 8.1015 8.1964 8.1964 8.4366 8.4366 k = 0.3191 0.5528-0.0000 ( 15064 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4383 -9.4383 -9.4171 -9.4171 -0.9164 -0.9164 -0.6359 -0.6359 -0.0590 -0.0590 0.0807 0.0807 0.3565 0.3565 0.4916 0.4916 6.2392 6.2392 8.0725 8.0725 8.1776 8.1776 8.4017 8.4017 k = 0.3121 0.5405-0.0000 ( 15064 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4448 -9.4448 -9.4127 -9.4127 -0.9157 -0.9157 -0.6429 -0.6429 -0.0489 -0.0489 0.0893 0.0893 0.3280 0.3280 0.5288 0.5288 6.2482 6.2482 8.0356 8.0356 8.1413 8.1413 8.3471 8.3471 k = 0.3050 0.5282-0.0000 ( 15056 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4518 -9.4518 -9.4086 -9.4086 -0.9142 -0.9142 -0.6516 -0.6516 -0.0350 -0.0350 0.0981 0.0981 0.3042 0.3042 0.5669 0.5669 6.2609 6.2609 7.9946 7.9946 8.0920 8.0920 8.2893 8.2893 k = 0.2979 0.5159-0.0000 ( 15054 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4594 -9.4594 -9.4048 -9.4048 -0.9115 -0.9115 -0.6613 -0.6613 -0.0183 -0.0183 0.1047 0.1047 0.2877 0.2877 0.6058 0.6058 6.2773 6.2773 7.9515 7.9515 8.0349 8.0349 8.2310 8.2310 k = 0.2908 0.5036-0.0000 ( 15046 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4675 -9.4675 -9.4015 -9.4015 -0.9074 -0.9074 -0.6713 -0.6713 -0.0008 -0.0008 0.1069 0.1069 0.2816 0.2816 0.6454 0.6454 6.2973 6.2973 7.9070 7.9070 7.9738 7.9738 8.1729 8.1729 k = 0.2837 0.4914-0.0000 ( 15026 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4761 -9.4761 -9.3987 -9.3987 -0.9018 -0.9018 -0.6808 -0.6808 0.0133 0.0133 0.1072 0.1072 0.2873 0.2873 0.6855 0.6855 6.3211 6.3211 7.8602 7.8602 7.9124 7.9124 8.1153 8.1153 k = 0.2766 0.4791-0.0000 ( 15032 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4853 -9.4853 -9.3963 -9.3963 -0.8944 -0.8944 -0.6891 -0.6891 0.0166 0.0166 0.1137 0.1137 0.3029 0.3029 0.7260 0.7260 6.3484 6.3484 7.8079 7.8079 7.8555 7.8555 8.0590 8.0590 k = 0.2695 0.4668-0.0000 ( 15014 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4950 -9.4950 -9.3944 -9.3944 -0.8853 -0.8853 -0.6958 -0.6958 0.0061 0.0061 0.1319 0.1319 0.3256 0.3256 0.7667 0.7667 6.3794 6.3794 7.7470 7.7470 7.8072 7.8072 8.0044 8.0044 k = 0.2624 0.4545-0.0000 ( 15032 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5052 -9.5052 -9.3930 -9.3930 -0.8748 -0.8748 -0.7001 -0.7001 -0.0132 -0.0132 0.1588 0.1588 0.3531 0.3531 0.8076 0.8076 6.4140 6.4140 7.6799 7.6799 7.7653 7.7653 7.9524 7.9524 k = 0.2553 0.4422-0.0000 ( 15040 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5158 -9.5158 -9.3921 -9.3921 -0.8630 -0.8630 -0.7016 -0.7016 -0.0363 -0.0363 0.1905 0.1905 0.3838 0.3838 0.8484 0.8484 6.4522 6.4522 7.6096 7.6096 7.7271 7.7271 7.9038 7.9038 k = 0.2482 0.4299-0.0000 ( 15038 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5269 -9.5269 -9.3918 -9.3918 -0.8507 -0.8507 -0.6995 -0.6995 -0.0603 -0.0603 0.2250 0.2250 0.4167 0.4167 0.8891 0.8891 6.4939 6.4939 7.5372 7.5372 7.6912 7.6912 7.8595 7.8595 k = 0.2411 0.4177-0.0000 ( 15040 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.5385 -9.5385 -9.3920 -9.3920 -0.8386 -0.8386 -0.6930 -0.6930 -0.0836 -0.0836 0.2614 0.2614 0.4513 0.4513 0.9295 0.9295 6.5390 6.5390 7.4632 7.4632 7.6567 7.6567 7.8205 7.8205 k = 0.2340 0.4054-0.0000 ( 15032 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.5504 -9.5504 -9.3927 -9.3927 -0.8278 -0.8278 -0.6815 -0.6815 -0.1052 -0.1052 0.2990 0.2990 0.4870 0.4870 0.9695 0.9695 6.5875 6.5875 7.3878 7.3878 7.6232 7.6232 7.7875 7.7875 k = 0.2270 0.3931-0.0000 ( 15024 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.5627 -9.5627 -9.3939 -9.3939 -0.8191 -0.8191 -0.6644 -0.6644 -0.1242 -0.1242 0.3374 0.3374 0.5235 0.5235 1.0090 1.0090 6.6393 6.6393 7.3111 7.3111 7.5903 7.5903 7.7606 7.7606 k = 0.2199 0.3808-0.0000 ( 15034 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.5753 -9.5753 -9.3956 -9.3956 -0.8131 -0.8131 -0.6416 -0.6416 -0.1397 -0.1397 0.3765 0.3765 0.5606 0.5606 1.0479 1.0479 6.6944 6.6944 7.2332 7.2332 7.5579 7.5579 7.7386 7.7386 k = 0.2128 0.3685-0.0000 ( 15040 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.5881 -9.5881 -9.3978 -9.3978 -0.8100 -0.8100 -0.6134 -0.6134 -0.1511 -0.1511 0.4160 0.4160 0.5980 0.5980 1.0860 1.0860 6.7527 6.7527 7.1540 7.1540 7.5259 7.5259 7.7133 7.7133 k = 0.2057 0.3562-0.0000 ( 15038 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.6012 -9.6012 -9.4005 -9.4005 -0.8097 -0.8097 -0.5805 -0.5805 -0.1576 -0.1576 0.4557 0.4557 0.6357 0.6357 1.1233 1.1233 6.8140 6.8140 7.0739 7.0739 7.4941 7.4941 7.6726 7.6726 k = 0.1986 0.3440-0.0000 ( 15030 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.6145 -9.6145 -9.4036 -9.4036 -0.8124 -0.8124 -0.5435 -0.5435 -0.1588 -0.1588 0.4954 0.4954 0.6734 0.6734 1.1596 1.1596 6.8778 6.8778 6.9930 6.9930 7.4615 7.4615 7.6264 7.6264 k = 0.1915 0.3317-0.0000 ( 15040 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.6280 -9.6280 -9.4071 -9.4071 -0.8179 -0.8179 -0.5027 -0.5027 -0.1542 -0.1542 0.5350 0.5350 0.7110 0.7110 1.1949 1.1949 6.9061 6.9061 6.9497 6.9497 7.4261 7.4261 7.5820 7.5820 k = 0.1844 0.3194-0.0000 ( 15032 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.6415 -9.6415 -9.4110 -9.4110 -0.8261 -0.8261 -0.4588 -0.4588 -0.1437 -0.1437 0.5744 0.5744 0.7486 0.7486 1.2291 1.2291 6.8251 6.8251 7.0172 7.0172 7.3853 7.3853 7.5435 7.5435 k = 0.1773 0.3071-0.0000 ( 15026 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.6550 -9.6550 -9.4152 -9.4152 -0.8369 -0.8369 -0.4121 -0.4121 -0.1272 -0.1272 0.6135 0.6135 0.7859 0.7859 1.2620 1.2620 6.7409 6.7409 7.0892 7.0892 7.3370 7.3370 7.5139 7.5139 k = 0.1702 0.2948-0.0000 ( 15028 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.6685 -9.6685 -9.4198 -9.4198 -0.8501 -0.8501 -0.3629 -0.3629 -0.1050 -0.1050 0.6523 0.6523 0.8231 0.8231 1.2937 1.2937 6.6556 6.6556 7.1613 7.1613 7.2834 7.2834 7.4937 7.4937 k = 0.1631 0.2825-0.0000 ( 15042 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.6820 -9.6820 -9.4246 -9.4246 -0.8653 -0.8653 -0.3117 -0.3117 -0.0775 -0.0775 0.6907 0.6907 0.8600 0.8600 1.3240 1.3240 6.5694 6.5694 7.1949 7.1949 7.2640 7.2640 7.4818 7.4818 k = 0.1560 0.2702-0.0000 ( 15045 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.6953 -9.6953 -9.4296 -9.4296 -0.8820 -0.8820 -0.2587 -0.2587 -0.0450 -0.0450 0.7286 0.7286 0.8967 0.8967 1.3529 1.3529 6.4823 6.4823 7.1373 7.1373 7.3329 7.3329 7.4774 7.4774 k = 0.1489 0.2580-0.0000 ( 15037 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7085 -9.7085 -9.4349 -9.4349 -0.9000 -0.9000 -0.2044 -0.2044 -0.0082 -0.0082 0.7661 0.7661 0.9331 0.9331 1.3804 1.3804 6.3945 6.3945 7.0658 7.0658 7.4117 7.4117 7.4814 7.4814 k = 0.1418 0.2457-0.0000 ( 15025 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7214 -9.7214 -9.4402 -9.4402 -0.9188 -0.9188 -0.1493 -0.1493 0.0324 0.0324 0.8033 0.8033 0.9694 0.9694 1.4064 1.4064 6.3060 6.3060 6.9900 6.9900 7.4685 7.4685 7.5164 7.5164 k = 0.1348 0.2334-0.0000 ( 15041 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7341 -9.7341 -9.4457 -9.4457 -0.9381 -0.9381 -0.0937 -0.0937 0.0763 0.0763 0.8401 0.8401 1.0055 1.0055 1.4309 1.4309 6.2171 6.2171 6.9113 6.9113 7.4867 7.4867 7.5977 7.5977 k = 0.1277 0.2211-0.0000 ( 15043 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7464 -9.7464 -9.4512 -9.4512 -0.9576 -0.9576 -0.0381 -0.0381 0.1229 0.1229 0.8766 0.8766 1.0416 1.0416 1.4539 1.4539 6.1278 6.1278 6.8303 6.8303 7.5032 7.5032 7.6876 7.6876 k = 0.1206 0.2088-0.0000 ( 15043 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7584 -9.7584 -9.4567 -9.4567 -0.9770 -0.9770 0.0170 0.0170 0.1714 0.1714 0.9128 0.9128 1.0777 1.0777 1.4754 1.4754 6.0384 6.0384 6.7476 6.7476 7.5231 7.5231 7.7807 7.7807 k = 0.1135 0.1965-0.0000 ( 15031 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7699 -9.7699 -9.4622 -9.4622 -0.9962 -0.9962 0.0711 0.0711 0.2215 0.2215 0.9488 0.9488 1.1140 1.1140 1.4953 1.4953 5.9491 5.9491 6.6636 6.6636 7.5468 7.5468 7.8762 7.8762 k = 0.1064 0.1843-0.0000 ( 15023 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7810 -9.7810 -9.4676 -9.4676 -1.0149 -1.0149 0.1236 0.1236 0.2723 0.2723 0.9847 0.9847 1.1506 1.1506 1.5137 1.5137 5.8603 5.8603 6.5787 6.5787 7.5741 7.5741 7.9739 7.9739 k = 0.0993 0.1720-0.0000 ( 15031 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.7916 -9.7916 -9.4729 -9.4729 -1.0329 -1.0329 0.1740 0.1740 0.3234 0.3234 1.0205 1.0205 1.1875 1.1875 1.5306 1.5306 5.7723 5.7723 6.4934 6.4934 7.6050 7.6050 8.0733 8.0733 k = 0.0922 0.1597-0.0000 ( 15031 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.8016 -9.8016 -9.4780 -9.4780 -1.0501 -1.0501 0.2219 0.2219 0.3740 0.3740 1.0561 1.0561 1.2248 1.2248 1.5459 1.5459 5.6856 5.6856 6.4084 6.4084 7.6390 7.6390 8.1742 8.1742 k = 0.0851 0.1474-0.0000 ( 15019 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.8111 -9.8111 -9.4829 -9.4829 -1.0665 -1.0665 0.2669 0.2669 0.4234 0.4234 1.0915 1.0915 1.2625 1.2625 1.5597 1.5597 5.6007 5.6007 6.3243 6.3243 7.6760 7.6760 8.2764 8.2764 k = 0.0780 0.1351-0.0000 ( 15019 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.8199 -9.8199 -9.4875 -9.4875 -1.0818 -1.0818 0.3086 0.3086 0.4711 0.4711 1.1265 1.1265 1.3005 1.3005 1.5721 1.5721 5.5181 5.5181 6.2418 6.2418 7.7154 7.7154 8.3788 8.3788 k = 0.0709 0.1228-0.0000 ( 15035 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8281 -9.8281 -9.4919 -9.4919 -1.0961 -1.0961 0.3468 0.3468 0.5164 0.5164 1.1610 1.1610 1.3385 1.3385 1.5830 1.5830 5.4386 5.4386 6.1619 6.1619 7.7569 7.7569 8.3843 8.3843 k = 0.0638 0.1106-0.0000 ( 15045 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8356 -9.8356 -9.4959 -9.4959 -1.1091 -1.1091 0.3813 0.3813 0.5586 0.5586 1.1947 1.1947 1.3762 1.3762 1.5925 1.5925 5.3629 5.3629 6.0854 6.0854 7.7998 7.7998 8.3285 8.3285 k = 0.0567 0.0983-0.0000 ( 15053 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8424 -9.8424 -9.4996 -9.4996 -1.1210 -1.1210 0.4119 0.4119 0.5974 0.5974 1.2272 1.2272 1.4130 1.4130 1.6007 1.6007 5.2917 5.2917 6.0132 6.0132 7.8434 7.8434 8.2771 8.2771 k = 0.0496 0.0860-0.0000 ( 15047 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8484 -9.8484 -9.5030 -9.5030 -1.1316 -1.1316 0.4387 0.4387 0.6322 0.6322 1.2581 1.2581 1.4482 1.4482 1.6075 1.6075 5.2260 5.2260 5.9465 5.9465 7.8870 7.8870 8.2313 8.2313 k = 0.0426 0.0737-0.0000 ( 15043 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8537 -9.8537 -9.5059 -9.5059 -1.1408 -1.1408 0.4616 0.4616 0.6627 0.6627 1.2870 1.2870 1.4809 1.4809 1.6132 1.6132 5.1666 5.1666 5.8861 5.8861 7.9294 7.9294 8.1914 8.1914 k = 0.0355 0.0614-0.0000 ( 15045 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8582 -9.8582 -9.5084 -9.5084 -1.1487 -1.1487 0.4808 0.4808 0.6888 0.6888 1.3131 1.3131 1.5104 1.5104 1.6178 1.6178 5.1143 5.1143 5.8330 5.8330 7.9694 7.9694 8.1577 8.1577 k = 0.0284 0.0491-0.0000 ( 15065 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8619 -9.8619 -9.5105 -9.5105 -1.1552 -1.1552 0.4963 0.4963 0.7102 0.7102 1.3359 1.3359 1.5355 1.5355 1.6216 1.6216 5.0701 5.0701 5.7882 5.7882 8.0056 8.0056 8.1302 8.1302 k = 0.0213 0.0369-0.0000 ( 15073 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8648 -9.8648 -9.5122 -9.5122 -1.1603 -1.1603 0.5083 0.5083 0.7269 0.7269 1.3546 1.3546 1.5555 1.5555 1.6249 1.6249 5.0348 5.0348 5.7524 5.7524 8.0361 8.0361 8.1092 8.1092 k = 0.0142 0.0246-0.0000 ( 15077 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8669 -9.8669 -9.5134 -9.5134 -1.1639 -1.1639 0.5168 0.5168 0.7388 0.7388 1.3686 1.3686 1.5697 1.5697 1.6277 1.6277 5.0090 5.0090 5.7264 5.7264 8.0587 8.0587 8.0950 8.0950 k = 0.0071 0.0123-0.0000 ( 15091 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8682 -9.8682 -9.5141 -9.5141 -1.1661 -1.1661 0.5218 0.5218 0.7459 0.7459 1.3773 1.3773 1.5779 1.5779 1.6297 1.6297 4.9933 4.9933 5.7105 5.7105 8.0704 8.0704 8.0892 8.0892 k = 0.0000 0.0000 0.0000 ( 15123 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8686 -9.8686 -9.5143 -9.5143 -1.1668 -1.1668 0.5235 0.5235 0.7483 0.7483 1.3802 1.3802 1.5806 1.5806 1.6305 1.6305 4.9881 4.9881 5.7052 5.7052 8.0723 8.0723 8.0894 8.0894 k = 0.0000 0.0000 0.0000 ( 15123 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8686 -9.8686 -9.5143 -9.5143 -1.1668 -1.1668 0.5235 0.5235 0.7483 0.7483 1.3802 1.3802 1.5806 1.5806 1.6305 1.6305 4.9881 4.9881 5.7052 5.7052 8.0723 8.0723 8.0894 8.0894 k = 0.0000 0.0000 0.0140 ( 15099 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8682 -9.8682 -9.5148 -9.5148 -1.1647 -1.1647 0.5221 0.5221 0.7487 0.7487 1.3805 1.3805 1.5804 1.5804 1.6266 1.6266 4.9927 4.9927 5.7060 5.7060 8.0716 8.0716 8.0886 8.0886 k = 0.0000 0.0000 0.0280 ( 15069 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8669 -9.8669 -9.5163 -9.5163 -1.1584 -1.1584 0.5181 0.5181 0.7497 0.7497 1.3813 1.3813 1.5796 1.5796 1.6150 1.6150 5.0065 5.0065 5.7084 5.7084 8.0697 8.0697 8.0862 8.0862 k = 0.0000 0.0000 0.0421 ( 15081 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8649 -9.8649 -9.5188 -9.5188 -1.1478 -1.1478 0.5113 0.5113 0.7515 0.7515 1.3826 1.3826 1.5784 1.5784 1.5961 1.5961 5.0291 5.0291 5.7123 5.7123 8.0666 8.0666 8.0825 8.0825 k = 0.0000 0.0000 0.0561 ( 15057 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8620 -9.8620 -9.5222 -9.5222 -1.1331 -1.1331 0.5015 0.5015 0.7541 0.7541 1.3845 1.3845 1.5705 1.5705 1.5768 1.5768 5.0598 5.0598 5.7177 5.7177 8.0625 8.0625 8.0775 8.0775 k = 0.0000 0.0000 0.0701 ( 15039 PWs) bands (ev): -44.2835 -44.2835 -44.2828 -44.2828 -9.8583 -9.8583 -9.5266 -9.5266 -1.1143 -1.1143 0.4888 0.4888 0.7573 0.7573 1.3869 1.3869 1.5391 1.5391 1.5747 1.5747 5.0979 5.0979 5.7245 5.7245 8.0577 8.0577 8.0716 8.0716 k = 0.0000 0.0000 0.0841 ( 15021 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.8539 -9.8539 -9.5318 -9.5318 -1.0915 -1.0915 0.4728 0.4728 0.7613 0.7613 1.3897 1.3897 1.5028 1.5028 1.5721 1.5721 5.1423 5.1423 5.7327 5.7327 8.0525 8.0525 8.0651 8.0651 k = 0.0000 0.0000 0.0982 ( 15045 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.8487 -9.8487 -9.5380 -9.5380 -1.0646 -1.0646 0.4534 0.4534 0.7660 0.7660 1.3931 1.3931 1.4627 1.4627 1.5691 1.5691 5.1920 5.1920 5.7421 5.7421 8.0471 8.0471 8.0583 8.0583 k = 0.0000 0.0000 0.1122 ( 15068 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.8427 -9.8427 -9.5450 -9.5450 -1.0339 -1.0339 0.4303 0.4303 0.7714 0.7714 1.3969 1.3969 1.4198 1.4198 1.5656 1.5656 5.2457 5.2457 5.7526 5.7526 8.0418 8.0418 8.0515 8.0515 k = 0.0000 0.0000 0.1262 ( 15074 PWs) bands (ev): -44.2834 -44.2834 -44.2829 -44.2829 -9.8360 -9.8360 -9.5528 -9.5528 -0.9994 -0.9994 0.4033 0.4033 0.7776 0.7776 1.3752 1.3752 1.4011 1.4011 1.5617 1.5617 5.3024 5.3024 5.7639 5.7639 8.0371 8.0371 8.0452 8.0452 k = 0.0000 0.0000 0.1402 ( 15068 PWs) bands (ev): -44.2834 -44.2834 -44.2829 -44.2829 -9.8286 -9.8286 -9.5613 -9.5613 -0.9612 -0.9612 0.3722 0.3722 0.7844 0.7844 1.3301 1.3301 1.4058 1.4058 1.5574 1.5574 5.3609 5.3609 5.7760 5.7760 8.0333 8.0333 8.0397 8.0397 k = 0.0000 0.0000 0.1543 ( 15068 PWs) bands (ev): -44.2834 -44.2834 -44.2829 -44.2829 -9.8206 -9.8206 -9.5705 -9.5705 -0.9195 -0.9195 0.3367 0.3367 0.7921 0.7921 1.2852 1.2852 1.4108 1.4108 1.5528 1.5528 5.4199 5.4199 5.7885 5.7885 8.0305 8.0305 8.0354 8.0354 k = 0.0000 0.0000 0.1683 ( 15068 PWs) bands (ev): -44.2834 -44.2834 -44.2829 -44.2829 -9.8119 -9.8119 -9.5804 -9.5804 -0.8745 -0.8745 0.2969 0.2969 0.8005 0.8005 1.2416 1.2416 1.4163 1.4163 1.5478 1.5478 5.4783 5.4783 5.8013 5.8013 8.0293 8.0293 8.0325 8.0325 k = 0.0000 0.0000 0.1823 ( 15056 PWs) bands (ev): -44.2833 -44.2833 -44.2829 -44.2829 -9.8026 -9.8026 -9.5908 -9.5908 -0.8262 -0.8262 0.2527 0.2527 0.8097 0.8097 1.1997 1.1997 1.4220 1.4220 1.5424 1.5424 5.5351 5.5351 5.8139 5.8139 8.0298 8.0298 8.0313 8.0313 k = 0.0000 0.0000 0.1963 ( 15044 PWs) bands (ev): -44.2833 -44.2833 -44.2830 -44.2830 -9.7928 -9.7928 -9.6018 -9.6018 -0.7749 -0.7749 0.2042 0.2042 0.8197 0.8197 1.1602 1.1602 1.4281 1.4281 1.5367 1.5367 5.5892 5.5892 5.8260 5.8260 8.0322 8.0322 8.0322 8.0322 k = 0.0000 0.0000 0.2104 ( 15038 PWs) bands (ev): -44.2833 -44.2833 -44.2830 -44.2830 -9.7825 -9.7825 -9.6131 -9.6131 -0.7208 -0.7208 0.1518 0.1518 0.8305 0.8305 1.1232 1.1232 1.4344 1.4344 1.5307 1.5307 5.6397 5.6397 5.8373 5.8373 8.0354 8.0354 8.0369 8.0369 k = 0.0000 0.0000 0.2244 ( 15050 PWs) bands (ev): -44.2833 -44.2833 -44.2830 -44.2830 -9.7716 -9.7716 -9.6249 -9.6249 -0.6641 -0.6641 0.0958 0.0958 0.8422 0.8422 1.0889 1.0889 1.4410 1.4410 1.5245 1.5245 5.6860 5.6860 5.8473 5.8473 8.0410 8.0410 8.0440 8.0440 k = 0.0000 0.0000 0.2384 ( 15056 PWs) bands (ev): -44.2833 -44.2833 -44.2830 -44.2830 -9.7604 -9.7604 -9.6370 -9.6370 -0.6050 -0.6050 0.0367 0.0367 0.8549 0.8549 1.0574 1.0574 1.4477 1.4477 1.5180 1.5180 5.7273 5.7273 5.8555 5.8555 8.0494 8.0494 8.0538 8.0538 k = 0.0000 0.0000 0.2524 ( 15074 PWs) bands (ev): -44.2832 -44.2832 -44.2831 -44.2831 -9.7488 -9.7488 -9.6493 -9.6493 -0.5439 -0.5439 -0.0249 -0.0249 0.8685 0.8685 1.0285 1.0285 1.4547 1.4547 1.5113 1.5113 5.7633 5.7633 5.8614 5.8614 8.0605 8.0605 8.0662 8.0662 k = 0.0000 0.0000 0.2665 ( 15074 PWs) bands (ev): -44.2832 -44.2832 -44.2831 -44.2831 -9.7368 -9.7368 -9.6618 -9.6618 -0.4811 -0.4811 -0.0885 -0.0885 0.8833 0.8833 1.0020 1.0020 1.4617 1.4617 1.5044 1.5044 5.7936 5.7936 5.8645 5.8645 8.0746 8.0746 8.0816 8.0816 k = 0.0000 0.0000 0.2805 ( 15044 PWs) bands (ev): -44.2832 -44.2832 -44.2831 -44.2831 -9.7246 -9.7246 -9.6744 -9.6744 -0.4168 -0.4168 -0.1535 -0.1535 0.8992 0.8992 0.9778 0.9778 1.4688 1.4688 1.4975 1.4975 5.8183 5.8183 5.8642 5.8642 8.0918 8.0918 8.1000 8.1000 k = 0.0000 0.0000 0.2945 ( 15044 PWs) bands (ev): -44.2832 -44.2832 -44.2831 -44.2831 -9.7122 -9.7122 -9.6870 -9.6870 -0.3515 -0.3515 -0.2194 -0.2194 0.9165 0.9165 0.9556 0.9556 1.4760 1.4760 1.4904 1.4904 5.8373 5.8373 5.8599 5.8599 8.1122 8.1122 8.1214 8.1214 k = 0.0000 0.0000 0.3085 ( 15044 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6997 -9.6997 -9.6997 -9.6997 -0.2855 -0.2855 -0.2855 -0.2855 0.9352 0.9352 0.9352 0.9352 1.4832 1.4832 1.4832 1.4832 5.8511 5.8511 5.8511 5.8511 8.1359 8.1359 8.1359 8.1359 k = 0.0000 0.0000 0.3085 ( 15044 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6997 -9.6997 -9.6997 -9.6997 -0.2855 -0.2855 -0.2855 -0.2855 0.9352 0.9352 0.9352 0.9352 1.4832 1.4832 1.4832 1.4832 5.8511 5.8511 5.8511 5.8511 8.1359 8.1359 8.1359 8.1359 k = 0.0122 0.0070 0.3085 ( 15040 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6993 -9.6993 -9.6993 -9.6993 -0.2858 -0.2858 -0.2858 -0.2858 0.9335 0.9335 0.9335 0.9335 1.4809 1.4809 1.4809 1.4809 5.8559 5.8559 5.8559 5.8559 8.1345 8.1345 8.1345 8.1345 k = 0.0244 0.0141 0.3085 ( 15044 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6983 -9.6983 -9.6983 -9.6983 -0.2866 -0.2866 -0.2866 -0.2866 0.9285 0.9285 0.9285 0.9285 1.4741 1.4741 1.4741 1.4741 5.8701 5.8701 5.8701 5.8701 8.1269 8.1269 8.1269 8.1269 k = 0.0366 0.0211 0.3085 ( 15052 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6967 -9.6967 -9.6967 -9.6967 -0.2880 -0.2880 -0.2880 -0.2880 0.9201 0.9201 0.9201 0.9201 1.4630 1.4630 1.4630 1.4630 5.8934 5.8934 5.8934 5.8934 8.1128 8.1128 8.1128 8.1128 k = 0.0488 0.0282 0.3085 ( 15066 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6944 -9.6944 -9.6944 -9.6944 -0.2900 -0.2900 -0.2900 -0.2900 0.9084 0.9084 0.9084 0.9084 1.4481 1.4481 1.4481 1.4481 5.9252 5.9252 5.9252 5.9252 8.0934 8.0934 8.0934 8.0934 k = 0.0610 0.0352 0.3085 ( 15054 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6914 -9.6914 -9.6914 -9.6914 -0.2928 -0.2928 -0.2928 -0.2928 0.8935 0.8935 0.8935 0.8935 1.4297 1.4297 1.4297 1.4297 5.9649 5.9649 5.9649 5.9649 8.0701 8.0701 8.0701 8.0701 k = 0.0732 0.0422 0.3085 ( 15048 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6879 -9.6879 -9.6879 -9.6879 -0.2965 -0.2965 -0.2965 -0.2965 0.8754 0.8754 0.8754 0.8754 1.4087 1.4087 1.4087 1.4087 6.0113 6.0113 6.0113 6.0113 8.0442 8.0442 8.0442 8.0442 k = 0.0854 0.0493 0.3085 ( 15056 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6837 -9.6837 -9.6837 -9.6837 -0.3012 -0.3012 -0.3012 -0.3012 0.8543 0.8543 0.8543 0.8543 1.3854 1.3854 1.3854 1.3854 6.0634 6.0634 6.0634 6.0634 8.0170 8.0170 8.0170 8.0170 k = 0.0976 0.0563 0.3085 ( 15054 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6789 -9.6789 -9.6789 -9.6789 -0.3072 -0.3072 -0.3072 -0.3072 0.8305 0.8305 0.8305 0.8305 1.3606 1.3606 1.3606 1.3606 6.1196 6.1196 6.1196 6.1196 7.9899 7.9899 7.9899 7.9899 k = 0.1098 0.0634 0.3085 ( 15070 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6736 -9.6736 -9.6736 -9.6736 -0.3146 -0.3146 -0.3146 -0.3146 0.8043 0.8043 0.8043 0.8043 1.3349 1.3349 1.3349 1.3349 6.1785 6.1785 6.1785 6.1785 7.9645 7.9645 7.9645 7.9645 k = 0.1220 0.0704 0.3085 ( 15066 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6678 -9.6678 -9.6678 -9.6678 -0.3236 -0.3236 -0.3236 -0.3236 0.7761 0.7761 0.7761 0.7761 1.3087 1.3087 1.3087 1.3087 6.2382 6.2382 6.2382 6.2382 7.9426 7.9426 7.9426 7.9426 k = 0.1341 0.0774 0.3085 ( 15066 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6614 -9.6614 -9.6614 -9.6614 -0.3346 -0.3346 -0.3346 -0.3346 0.7464 0.7464 0.7464 0.7464 1.2825 1.2825 1.2825 1.2825 6.2967 6.2967 6.2967 6.2967 7.9257 7.9257 7.9257 7.9257 k = 0.1463 0.0845 0.3085 ( 15068 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6545 -9.6545 -9.6545 -9.6545 -0.3478 -0.3478 -0.3478 -0.3478 0.7159 0.7159 0.7159 0.7159 1.2566 1.2566 1.2566 1.2566 6.3518 6.3518 6.3518 6.3518 7.9156 7.9156 7.9156 7.9156 k = 0.1585 0.0915 0.3085 ( 15064 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6472 -9.6472 -9.6472 -9.6472 -0.3634 -0.3634 -0.3634 -0.3634 0.6852 0.6852 0.6852 0.6852 1.2313 1.2313 1.2313 1.2313 6.4013 6.4013 6.4013 6.4013 7.9137 7.9137 7.9137 7.9137 k = 0.1707 0.0986 0.3085 ( 15062 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6395 -9.6395 -9.6395 -9.6395 -0.3816 -0.3816 -0.3816 -0.3816 0.6548 0.6548 0.6548 0.6548 1.2067 1.2067 1.2067 1.2067 6.4432 6.4432 6.4432 6.4432 7.9206 7.9206 7.9206 7.9206 k = 0.1829 0.1056 0.3085 ( 15058 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6315 -9.6315 -9.6315 -9.6315 -0.4027 -0.4027 -0.4027 -0.4027 0.6254 0.6254 0.6254 0.6254 1.1830 1.1830 1.1830 1.1830 6.4759 6.4759 6.4759 6.4759 7.9360 7.9360 7.9360 7.9360 k = 0.1951 0.1127 0.3085 ( 15060 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6231 -9.6231 -9.6231 -9.6231 -0.4266 -0.4266 -0.4266 -0.4266 0.5976 0.5976 0.5976 0.5976 1.1603 1.1603 1.1603 1.1603 6.4985 6.4985 6.4985 6.4985 7.9577 7.9577 7.9577 7.9577 k = 0.2073 0.1197 0.3085 ( 15076 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6145 -9.6145 -9.6145 -9.6145 -0.4534 -0.4534 -0.4534 -0.4534 0.5717 0.5717 0.5717 0.5717 1.1385 1.1385 1.1385 1.1385 6.5109 6.5109 6.5109 6.5109 7.9809 7.9809 7.9809 7.9809 k = 0.2195 0.1267 0.3085 ( 15080 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6056 -9.6056 -9.6056 -9.6056 -0.4830 -0.4830 -0.4830 -0.4830 0.5481 0.5481 0.5481 0.5481 1.1179 1.1179 1.1179 1.1179 6.5135 6.5135 6.5135 6.5135 7.9984 7.9984 7.9984 7.9984 k = 0.2317 0.1338 0.3085 ( 15082 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5965 -9.5965 -9.5965 -9.5965 -0.5152 -0.5152 -0.5152 -0.5152 0.5269 0.5269 0.5269 0.5269 1.0984 1.0984 1.0984 1.0984 6.5076 6.5076 6.5076 6.5076 8.0022 8.0022 8.0022 8.0022 k = 0.2439 0.1408 0.3085 ( 15068 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5873 -9.5873 -9.5873 -9.5873 -0.5497 -0.5497 -0.5497 -0.5497 0.5081 0.5081 0.5081 0.5081 1.0801 1.0801 1.0801 1.0801 6.4944 6.4944 6.4944 6.4944 7.9884 7.9884 7.9884 7.9884 k = 0.2561 0.1479 0.3085 ( 15064 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5781 -9.5781 -9.5781 -9.5781 -0.5862 -0.5862 -0.5862 -0.5862 0.4918 0.4918 0.4918 0.4918 1.0630 1.0630 1.0630 1.0630 6.4754 6.4754 6.4754 6.4754 7.9588 7.9588 7.9588 7.9588 k = 0.2683 0.1549 0.3085 ( 15058 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5688 -9.5688 -9.5688 -9.5688 -0.6242 -0.6242 -0.6242 -0.6242 0.4778 0.4778 0.4778 0.4778 1.0471 1.0471 1.0471 1.0471 6.4519 6.4519 6.4519 6.4519 7.9180 7.9180 7.9180 7.9180 k = 0.2805 0.1619 0.3085 ( 15066 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5596 -9.5596 -9.5596 -9.5596 -0.6632 -0.6632 -0.6632 -0.6632 0.4657 0.4657 0.4657 0.4657 1.0324 1.0324 1.0324 1.0324 6.4252 6.4252 6.4252 6.4252 7.8701 7.8701 7.8701 7.8701 k = 0.2927 0.1690 0.3085 ( 15042 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5504 -9.5504 -9.5504 -9.5504 -0.7028 -0.7028 -0.7028 -0.7028 0.4555 0.4555 0.4555 0.4555 1.0190 1.0190 1.0190 1.0190 6.3962 6.3962 6.3962 6.3962 7.8185 7.8185 7.8185 7.8185 k = 0.3049 0.1760 0.3085 ( 15040 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5414 -9.5414 -9.5414 -9.5414 -0.7426 -0.7426 -0.7426 -0.7426 0.4469 0.4469 0.4469 0.4469 1.0069 1.0069 1.0069 1.0069 6.3659 6.3659 6.3659 6.3659 7.7653 7.7653 7.7653 7.7653 k = 0.3171 0.1831 0.3085 ( 15038 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5326 -9.5326 -9.5326 -9.5326 -0.7820 -0.7820 -0.7820 -0.7820 0.4396 0.4396 0.4396 0.4396 0.9961 0.9961 0.9961 0.9961 6.3349 6.3349 6.3349 6.3349 7.7119 7.7119 7.7119 7.7119 k = 0.3293 0.1901 0.3085 ( 15056 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5240 -9.5240 -9.5240 -9.5240 -0.8207 -0.8207 -0.8207 -0.8207 0.4334 0.4334 0.4334 0.4334 0.9866 0.9866 0.9866 0.9866 6.3038 6.3038 6.3038 6.3038 7.6593 7.6593 7.6593 7.6593 k = 0.3415 0.1971 0.3085 ( 15044 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5157 -9.5157 -9.5157 -9.5157 -0.8582 -0.8582 -0.8582 -0.8582 0.4281 0.4281 0.4281 0.4281 0.9782 0.9782 0.9782 0.9782 6.2733 6.2733 6.2733 6.2733 7.6085 7.6085 7.6085 7.6085 k = 0.3537 0.2042 0.3085 ( 15040 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5079 -9.5079 -9.5079 -9.5079 -0.8943 -0.8943 -0.8943 -0.8943 0.4235 0.4235 0.4235 0.4235 0.9710 0.9710 0.9710 0.9710 6.2436 6.2436 6.2436 6.2436 7.5599 7.5599 7.5599 7.5599 k = 0.3659 0.2112 0.3085 ( 15040 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5004 -9.5004 -9.5004 -9.5004 -0.9286 -0.9286 -0.9286 -0.9286 0.4195 0.4195 0.4195 0.4195 0.9650 0.9650 0.9650 0.9650 6.2152 6.2152 6.2152 6.2152 7.5140 7.5140 7.5140 7.5140 k = 0.3780 0.2183 0.3085 ( 15038 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4934 -9.4934 -9.4934 -9.4934 -0.9607 -0.9607 -0.9607 -0.9607 0.4160 0.4160 0.4160 0.4160 0.9599 0.9599 0.9599 0.9599 6.1883 6.1883 6.1883 6.1883 7.4712 7.4712 7.4712 7.4712 k = 0.3902 0.2253 0.3085 ( 15038 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4869 -9.4869 -9.4869 -9.4869 -0.9906 -0.9906 -0.9906 -0.9906 0.4130 0.4130 0.4130 0.4130 0.9558 0.9558 0.9558 0.9558 6.1633 6.1633 6.1633 6.1633 7.4318 7.4318 7.4318 7.4318 k = 0.4024 0.2323 0.3085 ( 15048 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4809 -9.4809 -9.4809 -9.4809 -1.0178 -1.0178 -1.0178 -1.0178 0.4102 0.4102 0.4102 0.4102 0.9524 0.9524 0.9524 0.9524 6.1403 6.1403 6.1403 6.1403 7.3960 7.3960 7.3960 7.3960 k = 0.4146 0.2394 0.3085 ( 15034 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4756 -9.4756 -9.4756 -9.4756 -1.0423 -1.0423 -1.0423 -1.0423 0.4078 0.4078 0.4078 0.4078 0.9498 0.9498 0.9498 0.9498 6.1196 6.1196 6.1196 6.1196 7.3640 7.3640 7.3640 7.3640 k = 0.4268 0.2464 0.3085 ( 15038 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4709 -9.4709 -9.4709 -9.4709 -1.0638 -1.0638 -1.0638 -1.0638 0.4057 0.4057 0.4057 0.4057 0.9479 0.9479 0.9479 0.9479 6.1012 6.1012 6.1012 6.1012 7.3359 7.3359 7.3359 7.3359 k = 0.4390 0.2535 0.3085 ( 15036 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4668 -9.4668 -9.4668 -9.4668 -1.0823 -1.0823 -1.0823 -1.0823 0.4039 0.4039 0.4039 0.4039 0.9464 0.9464 0.9464 0.9464 6.0855 6.0855 6.0855 6.0855 7.3120 7.3120 7.3120 7.3120 k = 0.4512 0.2605 0.3085 ( 15044 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4635 -9.4635 -9.4635 -9.4635 -1.0976 -1.0976 -1.0976 -1.0976 0.4024 0.4024 0.4024 0.4024 0.9453 0.9453 0.9453 0.9453 6.0725 6.0725 6.0725 6.0725 7.2923 7.2923 7.2923 7.2923 k = 0.4634 0.2676 0.3085 ( 15052 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4609 -9.4609 -9.4609 -9.4609 -1.1096 -1.1096 -1.1096 -1.1096 0.4012 0.4012 0.4012 0.4012 0.9445 0.9445 0.9445 0.9445 6.0622 6.0622 6.0622 6.0622 7.2769 7.2769 7.2769 7.2769 k = 0.4756 0.2746 0.3085 ( 15048 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4590 -9.4590 -9.4590 -9.4590 -1.1182 -1.1182 -1.1182 -1.1182 0.4004 0.4004 0.4004 0.4004 0.9441 0.9441 0.9441 0.9441 6.0548 6.0548 6.0548 6.0548 7.2659 7.2659 7.2659 7.2659 k = 0.4878 0.2816 0.3085 ( 15062 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4578 -9.4578 -9.4578 -9.4578 -1.1233 -1.1233 -1.1233 -1.1233 0.3999 0.3999 0.3999 0.3999 0.9438 0.9438 0.9438 0.9438 6.0504 6.0504 6.0504 6.0504 7.2592 7.2592 7.2592 7.2592 k = 0.5000 0.2887 0.3085 ( 15052 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4574 -9.4574 -9.4574 -9.4574 -1.1251 -1.1251 -1.1251 -1.1251 0.3997 0.3997 0.3997 0.3997 0.9437 0.9437 0.9437 0.9437 6.0489 6.0489 6.0489 6.0489 7.2570 7.2570 7.2570 7.2570 k = 0.5000 0.2887 0.3085 ( 15052 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4574 -9.4574 -9.4574 -9.4574 -1.1251 -1.1251 -1.1251 -1.1251 0.3997 0.3997 0.3997 0.3997 0.9437 0.9437 0.9437 0.9437 6.0489 6.0489 6.0489 6.0489 7.2570 7.2570 7.2570 7.2570 k = 0.4931 0.3007 0.3085 ( 15052 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4573 -9.4573 -9.4573 -9.4573 -1.1246 -1.1246 -1.1241 -1.1241 0.3833 0.3833 0.4106 0.4106 0.9277 0.9277 0.9604 0.9604 6.0491 6.0491 6.0547 6.0547 7.2583 7.2583 7.2623 7.2623 k = 0.4861 0.3127 0.3085 ( 15040 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4570 -9.4570 -9.4570 -9.4570 -1.1228 -1.1228 -1.1218 -1.1218 0.3620 0.3620 0.4155 0.4155 0.9131 0.9131 0.9771 0.9771 6.0553 6.0553 6.0664 6.0664 7.2660 7.2660 7.2742 7.2742 k = 0.4792 0.3248 0.3085 ( 15036 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4564 -9.4564 -9.4564 -9.4564 -1.1195 -1.1195 -1.1180 -1.1180 0.3364 0.3364 0.4137 0.4137 0.9005 0.9005 0.9936 0.9936 6.0673 6.0673 6.0835 6.0835 7.2802 7.2802 7.2930 7.2930 k = 0.4722 0.3368 0.3085 ( 15028 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4556 -9.4556 -9.4556 -9.4556 -1.1150 -1.1150 -1.1129 -1.1129 0.3069 0.3069 0.4052 0.4052 0.8905 0.8905 1.0093 1.0093 6.0847 6.0847 6.1055 6.1055 7.3008 7.3008 7.3188 7.3188 k = 0.4653 0.3488 0.3085 ( 15024 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4545 -9.4545 -9.4545 -9.4545 -1.1091 -1.1091 -1.1063 -1.1063 0.2740 0.2740 0.3898 0.3898 0.8834 0.8834 1.0242 1.0242 6.1070 6.1070 6.1317 6.1317 7.3280 7.3280 7.3518 7.3518 k = 0.4583 0.3608 0.3085 ( 15034 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4533 -9.4533 -9.4533 -9.4533 -1.1019 -1.1019 -1.0985 -1.0985 0.2382 0.2382 0.3679 0.3679 0.8792 0.8792 1.0381 1.0381 6.1333 6.1333 6.1613 6.1613 7.3616 7.3616 7.3924 7.3924 k = 0.4514 0.3729 0.3085 ( 15034 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4519 -9.4519 -9.4519 -9.4519 -1.0936 -1.0936 -1.0893 -1.0893 0.1998 0.1998 0.3401 0.3401 0.8776 0.8776 1.0510 1.0510 6.1630 6.1630 6.1935 6.1935 7.4016 7.4016 7.4406 7.4406 k = 0.4444 0.3849 0.3085 ( 15030 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4503 -9.4503 -9.4503 -9.4503 -1.0841 -1.0841 -1.0789 -1.0789 0.1593 0.1593 0.3075 0.3075 0.8783 0.8783 1.0629 1.0629 6.1952 6.1952 6.2273 6.2273 7.4476 7.4476 7.4965 7.4965 k = 0.4375 0.3969 0.3085 ( 15026 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4486 -9.4486 -9.4486 -9.4486 -1.0735 -1.0735 -1.0672 -1.0672 0.1171 0.1171 0.2708 0.2708 0.8808 0.8808 1.0738 1.0738 6.2289 6.2289 6.2618 6.2618 7.4989 7.4989 7.5599 7.5599 k = 0.4306 0.4090 0.3085 ( 15026 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4468 -9.4468 -9.4468 -9.4468 -1.0620 -1.0620 -1.0545 -1.0545 0.0736 0.0736 0.2312 0.2312 0.8847 0.8847 1.0839 1.0839 6.2635 6.2635 6.2963 6.2963 7.5541 7.5541 7.6301 7.6301 k = 0.4236 0.4210 0.3085 ( 15030 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4448 -9.4448 -9.4448 -9.4448 -1.0497 -1.0497 -1.0408 -1.0408 0.0292 0.0292 0.1895 0.1895 0.8895 0.8895 1.0930 1.0930 6.2980 6.2980 6.3300 6.3300 7.6107 7.6107 7.7057 7.7057 k = 0.4167 0.4330 0.3085 ( 15016 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4428 -9.4428 -9.4428 -9.4428 -1.0368 -1.0368 -1.0261 -1.0261 -0.0155 -0.0155 0.1466 0.1466 0.8949 0.8949 1.1015 1.1015 6.3319 6.3319 6.3625 6.3625 7.6638 7.6638 7.7834 7.7834 k = 0.4097 0.4450 0.3085 ( 15028 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4408 -9.4408 -9.4408 -9.4408 -1.0233 -1.0233 -1.0107 -1.0107 -0.0601 -0.0601 0.1033 0.1033 0.9006 0.9006 1.1091 1.1091 6.3644 6.3644 6.3931 6.3931 7.7048 7.7048 7.8534 7.8534 k = 0.4028 0.4571 0.3085 ( 15026 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4387 -9.4387 -9.4387 -9.4387 -1.0095 -1.0095 -0.9947 -0.9947 -0.1041 -0.1041 0.0605 0.0605 0.9064 0.9064 1.1161 1.1161 6.3951 6.3951 6.4215 6.4215 7.7231 7.7231 7.8883 7.8883 k = 0.3958 0.4691 0.3085 ( 15018 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4367 -9.4367 -9.4367 -9.4367 -0.9957 -0.9957 -0.9784 -0.9784 -0.1469 -0.1469 0.0188 0.0188 0.9122 0.9122 1.1225 1.1225 6.4236 6.4236 6.4474 6.4474 7.7154 7.7154 7.8705 7.8705 k = 0.3889 0.4811 0.3085 ( 15026 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4348 -9.4348 -9.4348 -9.4348 -0.9821 -0.9821 -0.9620 -0.9620 -0.1880 -0.1880 -0.0210 -0.0210 0.9177 0.9177 1.1282 1.1282 6.4495 6.4495 6.4705 6.4705 7.6897 7.6897 7.8299 7.8299 k = 0.3819 0.4932 0.3085 ( 15006 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4329 -9.4329 -9.4329 -9.4329 -0.9690 -0.9690 -0.9458 -0.9458 -0.2267 -0.2267 -0.0581 -0.0581 0.9229 0.9229 1.1332 1.1332 6.4724 6.4724 6.4907 6.4907 7.6566 7.6566 7.7862 7.7862 k = 0.3750 0.5052 0.3085 ( 15012 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4312 -9.4312 -9.4312 -9.4312 -0.9569 -0.9569 -0.9304 -0.9304 -0.2624 -0.2624 -0.0920 -0.0920 0.9276 0.9276 1.1377 1.1377 6.4922 6.4922 6.5079 6.5079 7.6224 7.6224 7.7455 7.7455 k = 0.3681 0.5172 0.3085 ( 15000 PWs) bands (ev): -44.2830 -44.2830 -44.2830 -44.2830 -9.4297 -9.4297 -9.4297 -9.4297 -0.9459 -0.9459 -0.9160 -0.9160 -0.2944 -0.2944 -0.1219 -0.1219 0.9317 0.9317 1.1415 1.1415 6.5086 6.5086 6.5219 6.5219 7.5910 7.5910 7.7101 7.7101 k = 0.3611 0.5292 0.3085 ( 14996 PWs) bands (ev): -44.2830 -44.2830 -44.2830 -44.2830 -9.4283 -9.4283 -9.4283 -9.4283 -0.9366 -0.9366 -0.9034 -0.9034 -0.3218 -0.3218 -0.1472 -0.1472 0.9352 0.9352 1.1446 1.1446 6.5215 6.5215 6.5327 6.5327 7.5642 7.5642 7.6809 7.6809 k = 0.3542 0.5413 0.3085 ( 14994 PWs) bands (ev): -44.2830 -44.2830 -44.2830 -44.2830 -9.4272 -9.4272 -9.4272 -9.4272 -0.9291 -0.9291 -0.8929 -0.8929 -0.3440 -0.3440 -0.1674 -0.1674 0.9381 0.9381 1.1471 1.1471 6.5310 6.5310 6.5406 6.5406 7.5431 7.5431 7.6584 7.6584 k = 0.3472 0.5533 0.3085 ( 14986 PWs) bands (ev): -44.2830 -44.2830 -44.2830 -44.2830 -9.4264 -9.4264 -9.4264 -9.4264 -0.9238 -0.9238 -0.8852 -0.8852 -0.3603 -0.3603 -0.1820 -0.1820 0.9401 0.9401 1.1489 1.1489 6.5374 6.5374 6.5457 6.5457 7.5282 7.5282 7.6426 7.6426 k = 0.3403 0.5653 0.3085 ( 14988 PWs) bands (ev): -44.2830 -44.2830 -44.2830 -44.2830 -9.4259 -9.4259 -9.4259 -9.4259 -0.9206 -0.9206 -0.8806 -0.8806 -0.3702 -0.3702 -0.1909 -0.1909 0.9414 0.9414 1.1499 1.1499 6.5408 6.5408 6.5484 6.5484 7.5194 7.5194 7.6334 7.6334 k = 0.3333 0.5774 0.3085 ( 15000 PWs) bands (ev): -44.2830 -44.2830 -44.2830 -44.2830 -9.4257 -9.4257 -9.4257 -9.4257 -0.9196 -0.9196 -0.8791 -0.8791 -0.3735 -0.3735 -0.1938 -0.1938 0.9418 0.9418 1.1503 1.1503 6.5418 6.5418 6.5492 6.5492 7.5166 7.5166 7.6305 7.6305 k = 0.3333 0.5774 0.3085 ( 15000 PWs) bands (ev): -44.2830 -44.2830 -44.2830 -44.2830 -9.4257 -9.4257 -9.4257 -9.4257 -0.9196 -0.9196 -0.8791 -0.8791 -0.3735 -0.3735 -0.1938 -0.1938 0.9418 0.9418 1.1503 1.1503 6.5418 6.5418 6.5492 6.5492 7.5166 7.5166 7.6305 7.6305 k = 0.3262 0.5651 0.3085 ( 14992 PWs) bands (ev): -44.2830 -44.2830 -44.2830 -44.2830 -9.4259 -9.4259 -9.4259 -9.4259 -0.9205 -0.9205 -0.8805 -0.8805 -0.3702 -0.3702 -0.1908 -0.1908 0.9414 0.9414 1.1499 1.1499 6.5410 6.5410 6.5486 6.5486 7.5193 7.5193 7.6333 7.6333 k = 0.3191 0.5528 0.3085 ( 14988 PWs) bands (ev): -44.2830 -44.2830 -44.2830 -44.2830 -9.4265 -9.4265 -9.4265 -9.4265 -0.9230 -0.9230 -0.8844 -0.8844 -0.3606 -0.3606 -0.1821 -0.1821 0.9400 0.9400 1.1488 1.1488 6.5389 6.5389 6.5472 6.5472 7.5270 7.5270 7.6415 7.6415 k = 0.3121 0.5405 0.3085 ( 14990 PWs) bands (ev): -44.2830 -44.2830 -44.2830 -44.2830 -9.4275 -9.4275 -9.4275 -9.4275 -0.9266 -0.9266 -0.8898 -0.8898 -0.3456 -0.3456 -0.1682 -0.1682 0.9377 0.9377 1.1469 1.1469 6.5363 6.5363 6.5456 6.5456 7.5389 7.5389 7.6542 7.6542 k = 0.3050 0.5282 0.3085 ( 15000 PWs) bands (ev): -44.2830 -44.2830 -44.2830 -44.2830 -9.4291 -9.4291 -9.4291 -9.4291 -0.9305 -0.9305 -0.8960 -0.8960 -0.3260 -0.3260 -0.1496 -0.1496 0.9345 0.9345 1.1443 1.1443 6.5339 6.5339 6.5444 6.5444 7.5540 7.5540 7.6706 7.6706 k = 0.2979 0.5159 0.3085 ( 15004 PWs) bands (ev): -44.2831 -44.2831 -44.2830 -44.2830 -9.4311 -9.4311 -9.4311 -9.4311 -0.9344 -0.9344 -0.9022 -0.9022 -0.3024 -0.3024 -0.1269 -0.1269 0.9303 0.9303 1.1411 1.1411 6.5322 6.5322 6.5441 6.5441 7.5715 7.5715 7.6898 7.6898 k = 0.2908 0.5036 0.3085 ( 15008 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4336 -9.4336 -9.4336 -9.4336 -0.9376 -0.9376 -0.9076 -0.9076 -0.2758 -0.2758 -0.1006 -0.1006 0.9253 0.9253 1.1372 1.1372 6.5316 6.5316 6.5453 6.5453 7.5904 7.5904 7.7110 7.7110 k = 0.2837 0.4914 0.3085 ( 15032 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4366 -9.4366 -9.4366 -9.4366 -0.9396 -0.9396 -0.9116 -0.9116 -0.2467 -0.2467 -0.0713 -0.0713 0.9196 0.9196 1.1327 1.1327 6.5326 6.5326 6.5482 6.5482 7.6100 7.6100 7.7333 7.7333 k = 0.2766 0.4791 0.3085 ( 15028 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4401 -9.4401 -9.4401 -9.4401 -0.9400 -0.9400 -0.9138 -0.9138 -0.2157 -0.2157 -0.0395 -0.0395 0.9131 0.9131 1.1278 1.1278 6.5355 6.5355 6.5530 6.5530 7.6293 7.6293 7.7559 7.7559 k = 0.2695 0.4668 0.3085 ( 15000 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4442 -9.4442 -9.4442 -9.4442 -0.9385 -0.9385 -0.9138 -0.9138 -0.1831 -0.1831 -0.0055 -0.0055 0.9060 0.9060 1.1225 1.1225 6.5403 6.5403 6.5601 6.5601 7.6478 7.6478 7.7778 7.7778 k = 0.2624 0.4545 0.3085 ( 14988 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4488 -9.4488 -9.4488 -9.4488 -0.9349 -0.9349 -0.9114 -0.9114 -0.1495 -0.1495 0.0302 0.0302 0.8984 0.8984 1.1170 1.1170 6.5471 6.5471 6.5694 6.5694 7.6648 7.6648 7.7983 7.7983 k = 0.2553 0.4422 0.3085 ( 15004 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4539 -9.4539 -9.4539 -9.4539 -0.9289 -0.9289 -0.9064 -0.9064 -0.1151 -0.1151 0.0672 0.0672 0.8905 0.8905 1.1113 1.1113 6.5559 6.5559 6.5809 6.5809 7.6801 7.6801 7.8167 7.8167 k = 0.2482 0.4299 0.3085 ( 14998 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4595 -9.4595 -9.4595 -9.4595 -0.9203 -0.9203 -0.8986 -0.8986 -0.0803 -0.0803 0.1052 0.1052 0.8824 0.8824 1.1057 1.1057 6.5666 6.5666 6.5945 6.5945 7.6936 7.6936 7.8325 7.8325 k = 0.2411 0.4177 0.3085 ( 15012 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4656 -9.4656 -9.4656 -9.4656 -0.9092 -0.9092 -0.8880 -0.8880 -0.0452 -0.0452 0.1439 0.1439 0.8744 0.8744 1.1002 1.1002 6.5790 6.5790 6.6102 6.6102 7.7055 7.7055 7.8456 7.8456 k = 0.2340 0.4054 0.3085 ( 15014 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4722 -9.4722 -9.4722 -9.4722 -0.8954 -0.8954 -0.8746 -0.8746 -0.0102 -0.0102 0.1829 0.1829 0.8666 0.8666 1.0952 1.0952 6.5928 6.5928 6.6275 6.6275 7.7165 7.7165 7.8561 7.8561 k = 0.2270 0.3931 0.3085 ( 14994 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4792 -9.4792 -9.4792 -9.4792 -0.8791 -0.8791 -0.8585 -0.8585 0.0247 0.0247 0.2219 0.2219 0.8595 0.8595 1.0907 1.0907 6.6077 6.6077 6.6463 6.6463 7.7272 7.7272 7.8646 7.8646 k = 0.2199 0.3808 0.3085 ( 15006 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4866 -9.4866 -9.4866 -9.4866 -0.8602 -0.8602 -0.8397 -0.8397 0.0591 0.0591 0.2606 0.2606 0.8532 0.8532 1.0869 1.0869 6.6232 6.6232 6.6661 6.6661 7.7385 7.7385 7.8717 7.8717 k = 0.2128 0.3685 0.3085 ( 15022 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4945 -9.4945 -9.4945 -9.4945 -0.8388 -0.8388 -0.8184 -0.8184 0.0931 0.0931 0.2986 0.2986 0.8482 0.8482 1.0841 1.0841 6.6389 6.6389 6.6864 6.6864 7.7511 7.7511 7.8784 7.8784 k = 0.2057 0.3562 0.3085 ( 15020 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5027 -9.5027 -9.5027 -9.5027 -0.8151 -0.8151 -0.7947 -0.7947 0.1264 0.1264 0.3356 0.3356 0.8450 0.8450 1.0825 1.0825 6.6544 6.6544 6.7066 6.7066 7.7657 7.7657 7.8855 7.8855 k = 0.1986 0.3440 0.3085 ( 15008 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5112 -9.5112 -9.5112 -9.5112 -0.7894 -0.7894 -0.7688 -0.7688 0.1590 0.1590 0.3711 0.3711 0.8439 0.8439 1.0821 1.0821 6.6691 6.6691 6.7263 6.7263 7.7830 7.7830 7.8934 7.8934 k = 0.1915 0.3317 0.3085 ( 15022 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5200 -9.5200 -9.5200 -9.5200 -0.7617 -0.7617 -0.7411 -0.7411 0.1910 0.1910 0.4047 0.4047 0.8455 0.8455 1.0831 1.0831 6.6825 6.6825 6.7446 6.7446 7.8031 7.8031 7.9021 7.9021 k = 0.1844 0.3194 0.3085 ( 15030 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5290 -9.5290 -9.5290 -9.5290 -0.7324 -0.7324 -0.7118 -0.7118 0.2222 0.2222 0.4361 0.4361 0.8503 0.8503 1.0857 1.0857 6.6940 6.6940 6.7609 6.7609 7.8259 7.8259 7.9104 7.9104 k = 0.1773 0.3071 0.3085 ( 15024 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5382 -9.5382 -9.5382 -9.5382 -0.7017 -0.7017 -0.6812 -0.6812 0.2529 0.2529 0.4649 0.4649 0.8586 0.8586 1.0900 1.0900 6.7030 6.7030 6.7743 6.7743 7.8504 7.8504 7.9156 7.9156 k = 0.1702 0.2948 0.3085 ( 15040 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5476 -9.5476 -9.5476 -9.5476 -0.6701 -0.6701 -0.6497 -0.6497 0.2832 0.2832 0.4911 0.4911 0.8709 0.8709 1.0960 1.0960 6.7089 6.7089 6.7840 6.7840 7.8740 7.8740 7.9131 7.9131 k = 0.1631 0.2825 0.3085 ( 15054 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5571 -9.5571 -9.5571 -9.5571 -0.6379 -0.6379 -0.6177 -0.6177 0.3132 0.3132 0.5148 0.5148 0.8871 0.8871 1.1038 1.1038 6.7112 6.7112 6.7891 6.7891 7.8910 7.8910 7.9002 7.9002 k = 0.1560 0.2702 0.3085 ( 15046 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5666 -9.5666 -9.5666 -9.5666 -0.6054 -0.6054 -0.5857 -0.5857 0.3433 0.3433 0.5362 0.5362 0.9071 0.9071 1.1132 1.1132 6.7092 6.7092 6.7887 6.7887 7.8802 7.8802 7.8937 7.8937 k = 0.1489 0.2580 0.3085 ( 15052 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5761 -9.5761 -9.5761 -9.5761 -0.5731 -0.5731 -0.5540 -0.5540 0.3737 0.3737 0.5560 0.5560 0.9306 0.9306 1.1243 1.1243 6.7022 6.7022 6.7817 6.7817 7.8582 7.8582 7.8828 7.8828 k = 0.1418 0.2457 0.3085 ( 15032 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5856 -9.5856 -9.5856 -9.5856 -0.5415 -0.5415 -0.5232 -0.5232 0.4046 0.4046 0.5747 0.5747 0.9570 0.9570 1.1369 1.1369 6.6895 6.6895 6.7676 6.7676 7.8379 7.8379 7.8660 7.8660 k = 0.1348 0.2334 0.3085 ( 15048 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.5950 -9.5950 -9.5950 -9.5950 -0.5109 -0.5109 -0.4937 -0.4937 0.4364 0.4364 0.5932 0.5932 0.9858 0.9858 1.1510 1.1510 6.6707 6.6707 6.7456 6.7456 7.8217 7.8217 7.8493 7.8493 k = 0.1277 0.2211 0.3085 ( 15056 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6042 -9.6042 -9.6042 -9.6042 -0.4817 -0.4817 -0.4658 -0.4658 0.4692 0.4692 0.6119 0.6119 1.0164 1.0164 1.1664 1.1664 6.6453 6.6453 6.7155 6.7155 7.8110 7.8110 7.8359 7.8359 k = 0.1206 0.2088 0.3085 ( 15056 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6132 -9.6132 -9.6132 -9.6132 -0.4543 -0.4543 -0.4398 -0.4398 0.5032 0.5032 0.6314 0.6314 1.0484 1.0484 1.1830 1.1830 6.6132 6.6132 6.6775 6.6775 7.8065 7.8065 7.8274 7.8274 k = 0.1135 0.1965 0.3085 ( 15062 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6220 -9.6220 -9.6220 -9.6220 -0.4289 -0.4289 -0.4160 -0.4160 0.5382 0.5382 0.6520 0.6520 1.0814 1.0814 1.2008 1.2008 6.5743 6.5743 6.6318 6.6318 7.8083 7.8083 7.8245 7.8245 k = 0.1064 0.1843 0.3085 ( 15066 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6305 -9.6305 -9.6305 -9.6305 -0.4058 -0.4058 -0.3946 -0.3946 0.5743 0.5743 0.6737 0.6737 1.1151 1.1151 1.2195 1.2195 6.5293 6.5293 6.5794 6.5794 7.8163 7.8163 7.8275 7.8275 k = 0.0993 0.1720 0.3085 ( 15074 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6387 -9.6387 -9.6387 -9.6387 -0.3851 -0.3851 -0.3756 -0.3756 0.6111 0.6111 0.6966 0.6966 1.1492 1.1492 1.2391 1.2391 6.4786 6.4786 6.5214 6.5214 7.8300 7.8300 7.8363 7.8363 k = 0.0922 0.1597 0.3085 ( 15082 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6465 -9.6465 -9.6465 -9.6465 -0.3668 -0.3668 -0.3589 -0.3589 0.6483 0.6483 0.7204 0.7204 1.1834 1.1834 1.2595 1.2595 6.4233 6.4233 6.4590 6.4590 7.8486 7.8486 7.8504 7.8504 k = 0.0851 0.1474 0.3085 ( 15066 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6539 -9.6539 -9.6539 -9.6539 -0.3509 -0.3509 -0.3446 -0.3446 0.6852 0.6852 0.7447 0.7447 1.2176 1.2176 1.2807 1.2807 6.3645 6.3645 6.3935 6.3935 7.8693 7.8693 7.8715 7.8715 k = 0.0780 0.1351 0.3085 ( 15078 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6608 -9.6608 -9.6608 -9.6608 -0.3373 -0.3373 -0.3323 -0.3323 0.7213 0.7213 0.7693 0.7693 1.2514 1.2514 1.3024 1.3024 6.3035 6.3035 6.3265 6.3265 7.8922 7.8922 7.8978 7.8978 k = 0.0709 0.1228 0.3085 ( 15070 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6673 -9.6673 -9.6673 -9.6673 -0.3258 -0.3258 -0.3220 -0.3220 0.7561 0.7561 0.7937 0.7937 1.2845 1.2845 1.3247 1.3247 6.2415 6.2415 6.2592 6.2592 7.9183 7.9183 7.9265 7.9265 k = 0.0638 0.1106 0.3085 ( 15074 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6732 -9.6732 -9.6732 -9.6732 -0.3163 -0.3163 -0.3135 -0.3135 0.7889 0.7889 0.8172 0.8172 1.3167 1.3167 1.3471 1.3471 6.1800 6.1800 6.1932 6.1932 7.9467 7.9467 7.9568 7.9568 k = 0.0567 0.0983 0.3085 ( 15054 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6786 -9.6786 -9.6786 -9.6786 -0.3084 -0.3084 -0.3065 -0.3065 0.8191 0.8191 0.8396 0.8396 1.3474 1.3474 1.3696 1.3696 6.1204 6.1204 6.1298 6.1298 7.9764 7.9764 7.9877 7.9877 k = 0.0496 0.0860 0.3085 ( 15050 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6835 -9.6835 -9.6835 -9.6835 -0.3021 -0.3021 -0.3008 -0.3008 0.8463 0.8463 0.8603 0.8603 1.3762 1.3762 1.3915 1.3915 6.0638 6.0638 6.0703 6.0703 8.0065 8.0065 8.0182 8.0182 k = 0.0426 0.0737 0.3085 ( 15062 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6877 -9.6877 -9.6877 -9.6877 -0.2971 -0.2971 -0.2963 -0.2963 0.8700 0.8700 0.8791 0.8791 1.4026 1.4026 1.4125 1.4125 6.0118 6.0118 6.0159 6.0159 8.0359 8.0359 8.0474 8.0474 k = 0.0355 0.0614 0.3085 ( 15066 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6913 -9.6913 -9.6913 -9.6913 -0.2932 -0.2932 -0.2927 -0.2927 0.8902 0.8902 0.8955 0.8955 1.4261 1.4261 1.4319 1.4319 5.9654 5.9654 5.9678 5.9678 8.0635 8.0635 8.0742 8.0742 k = 0.0284 0.0491 0.3085 ( 15074 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6943 -9.6943 -9.6943 -9.6943 -0.2902 -0.2902 -0.2900 -0.2900 0.9066 0.9066 0.9094 0.9094 1.4460 1.4460 1.4491 1.4491 5.9257 5.9257 5.9269 5.9269 8.0882 8.0882 8.0975 8.0975 k = 0.0213 0.0369 0.3085 ( 15062 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6966 -9.6966 -9.6966 -9.6966 -0.2881 -0.2881 -0.2880 -0.2880 0.9193 0.9193 0.9205 0.9205 1.4621 1.4621 1.4634 1.4634 5.8937 5.8937 5.8943 5.8943 8.1090 8.1090 8.1162 8.1162 k = 0.0142 0.0246 0.3085 ( 15048 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6983 -9.6983 -9.6983 -9.6983 -0.2866 -0.2866 -0.2866 -0.2866 0.9282 0.9282 0.9286 0.9286 1.4738 1.4738 1.4741 1.4741 5.8703 5.8703 5.8704 5.8704 8.1247 8.1247 8.1293 8.1293 k = 0.0071 0.0123 0.3085 ( 15040 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6993 -9.6993 -9.6993 -9.6993 -0.2858 -0.2858 -0.2858 -0.2858 0.9335 0.9335 0.9335 0.9335 1.4808 1.4808 1.4809 1.4809 5.8559 5.8559 5.8559 5.8559 8.1339 8.1339 8.1351 8.1351 k = 0.0000 0.0000 0.3085 ( 15044 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.6997 -9.6997 -9.6997 -9.6997 -0.2855 -0.2855 -0.2855 -0.2855 0.9352 0.9352 0.9352 0.9352 1.4832 1.4832 1.4832 1.4832 5.8511 5.8511 5.8511 5.8511 8.1359 8.1359 8.1359 8.1359 k = 0.5000 0.2887 0.3085 ( 15052 PWs) bands (ev): -44.2831 -44.2831 -44.2831 -44.2831 -9.4574 -9.4574 -9.4574 -9.4574 -1.1251 -1.1251 -1.1251 -1.1251 0.3997 0.3997 0.3997 0.3997 0.9437 0.9437 0.9437 0.9437 6.0489 6.0489 6.0489 6.0489 7.2570 7.2570 7.2570 7.2570 k = 0.5000 0.2887 0.2945 ( 15062 PWs) bands (ev): -44.2831 -44.2831 -44.2830 -44.2830 -9.4622 -9.4622 -9.4527 -9.4527 -1.1345 -1.1345 -1.1140 -1.1140 0.3762 0.3762 0.4214 0.4214 0.9146 0.9146 0.9722 0.9722 5.9910 5.9910 6.1106 6.1106 7.2408 7.2408 7.2746 7.2746 k = 0.5000 0.2887 0.2805 ( 15044 PWs) bands (ev): -44.2831 -44.2831 -44.2830 -44.2830 -9.4668 -9.4668 -9.4481 -9.4481 -1.1423 -1.1423 -1.1013 -1.1013 0.3512 0.3512 0.4411 0.4411 0.8852 0.8852 0.9995 0.9995 5.9382 5.9382 6.1747 6.1747 7.2278 7.2278 7.2919 7.2919 k = 0.5000 0.2887 0.2665 ( 15040 PWs) bands (ev): -44.2831 -44.2831 -44.2830 -44.2830 -9.4715 -9.4715 -9.4434 -9.4434 -1.1482 -1.1482 -1.0873 -1.0873 0.3248 0.3248 0.4585 0.4585 0.8560 0.8560 1.0256 1.0256 5.8911 5.8911 6.2393 6.2393 7.2202 7.2202 7.3073 7.3073 k = 0.5000 0.2887 0.2524 ( 15034 PWs) bands (ev): -44.2832 -44.2832 -44.2830 -44.2830 -9.4760 -9.4760 -9.4388 -9.4388 -1.1523 -1.1523 -1.0719 -1.0719 0.2971 0.2971 0.4735 0.4735 0.8276 0.8276 1.0500 1.0500 5.8506 5.8506 6.3022 6.3022 7.2202 7.2202 7.3196 7.3196 k = 0.5000 0.2887 0.2384 ( 15026 PWs) bands (ev): -44.2832 -44.2832 -44.2829 -44.2829 -9.4805 -9.4805 -9.4344 -9.4344 -1.1546 -1.1546 -1.0555 -1.0555 0.2683 0.2683 0.4855 0.4855 0.8005 0.8005 1.0726 1.0726 5.8170 5.8170 6.3605 6.3605 7.2308 7.2308 7.3272 7.3272 k = 0.5000 0.2887 0.2244 ( 15032 PWs) bands (ev): -44.2832 -44.2832 -44.2829 -44.2829 -9.4849 -9.4849 -9.4300 -9.4300 -1.1550 -1.1550 -1.0381 -1.0381 0.2386 0.2386 0.4945 0.4945 0.7751 0.7751 1.0935 1.0935 5.7908 5.7908 6.4115 6.4115 7.2547 7.2547 7.3291 7.3291 k = 0.5000 0.2887 0.2104 ( 15044 PWs) bands (ev): -44.2832 -44.2832 -44.2829 -44.2829 -9.4891 -9.4891 -9.4258 -9.4258 -1.1537 -1.1537 -1.0201 -1.0201 0.2081 0.2081 0.5002 0.5002 0.7520 0.7520 1.1125 1.1125 5.7720 5.7720 6.4528 6.4528 7.2938 7.2938 7.3243 7.3243 k = 0.5000 0.2887 0.1963 ( 15042 PWs) bands (ev): -44.2832 -44.2832 -44.2829 -44.2829 -9.4931 -9.4931 -9.4217 -9.4217 -1.1505 -1.1505 -1.0016 -1.0016 0.1771 0.1771 0.5026 0.5026 0.7312 0.7312 1.1298 1.1298 5.7608 5.7608 6.4833 6.4833 7.3104 7.3104 7.3507 7.3507 k = 0.5000 0.2887 0.1823 ( 15048 PWs) bands (ev): -44.2833 -44.2833 -44.2829 -44.2829 -9.4970 -9.4970 -9.4179 -9.4179 -1.1457 -1.1457 -0.9829 -0.9829 0.1459 0.1459 0.5018 0.5018 0.7127 0.7127 1.1454 1.1454 5.7570 5.7570 6.5034 6.5034 7.2896 7.2896 7.4221 7.4221 k = 0.5000 0.2887 0.1683 ( 15050 PWs) bands (ev): -44.2833 -44.2833 -44.2829 -44.2829 -9.5007 -9.5007 -9.4142 -9.4142 -1.1393 -1.1393 -0.9645 -0.9645 0.1147 0.1147 0.4984 0.4984 0.6962 0.6962 1.1594 1.1594 5.7606 5.7606 6.5143 6.5143 7.2603 7.2603 7.5078 7.5078 k = 0.5000 0.2887 0.1543 ( 15050 PWs) bands (ev): -44.2833 -44.2833 -44.2828 -44.2828 -9.5041 -9.5041 -9.4108 -9.4108 -1.1314 -1.1314 -0.9465 -0.9465 0.0840 0.0840 0.4932 0.4932 0.6811 0.6811 1.1721 1.1721 5.7712 5.7712 6.5183 6.5183 7.2230 7.2230 7.6051 7.6051 k = 0.5000 0.2887 0.1402 ( 15054 PWs) bands (ev): -44.2833 -44.2833 -44.2828 -44.2828 -9.5073 -9.5073 -9.4075 -9.4075 -1.1222 -1.1222 -0.9293 -0.9293 0.0541 0.0541 0.4869 0.4869 0.6669 0.6669 1.1836 1.1836 5.7884 5.7884 6.5172 6.5172 7.1786 7.1786 7.7114 7.7114 k = 0.5000 0.2887 0.1262 ( 15054 PWs) bands (ev): -44.2833 -44.2833 -44.2828 -44.2828 -9.5103 -9.5103 -9.4046 -9.4046 -1.1119 -1.1119 -0.9134 -0.9134 0.0255 0.0255 0.4804 0.4804 0.6531 0.6531 1.1939 1.1939 5.8117 5.8117 6.5128 6.5128 7.1281 7.1281 7.8146 7.8146 k = 0.5000 0.2887 0.1122 ( 15054 PWs) bands (ev): -44.2833 -44.2833 -44.2828 -44.2828 -9.5129 -9.5129 -9.4019 -9.4019 -1.1008 -1.1008 -0.8990 -0.8990 -0.0014 -0.0014 0.4742 0.4742 0.6393 0.6393 1.2032 1.2032 5.8405 5.8405 6.5064 6.5064 7.0728 7.0728 7.7663 7.7663 k = 0.5000 0.2887 0.0982 ( 15046 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.5153 -9.5153 -9.3995 -9.3995 -1.0891 -1.0891 -0.8863 -0.8863 -0.0261 -0.0261 0.4690 0.4690 0.6254 0.6254 1.2115 1.2115 5.8737 5.8737 6.4991 6.4991 7.0144 7.0144 7.7185 7.7185 k = 0.5000 0.2887 0.0841 ( 15046 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.5175 -9.5175 -9.3974 -9.3974 -1.0774 -1.0774 -0.8757 -0.8757 -0.0482 -0.0482 0.4650 0.4650 0.6116 0.6116 1.2188 1.2188 5.9105 5.9105 6.4916 6.4916 6.9545 6.9545 7.6765 7.6765 k = 0.5000 0.2887 0.0701 ( 15028 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.5193 -9.5193 -9.3956 -9.3956 -1.0660 -1.0660 -0.8673 -0.8673 -0.0674 -0.0674 0.4624 0.4624 0.5980 0.5980 1.2251 1.2251 5.9492 5.9492 6.4844 6.4844 6.8952 6.8952 7.6407 7.6407 k = 0.5000 0.2887 0.0561 ( 15014 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5207 -9.5207 -9.3941 -9.3941 -1.0554 -1.0554 -0.8609 -0.8609 -0.0833 -0.0833 0.4612 0.4612 0.5852 0.5852 1.2303 1.2303 5.9882 5.9882 6.4780 6.4780 6.8390 6.8390 7.6113 7.6113 k = 0.5000 0.2887 0.0421 ( 15018 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5219 -9.5219 -9.3929 -9.3929 -1.0463 -1.0463 -0.8565 -0.8565 -0.0959 -0.0959 0.4611 0.4611 0.5738 0.5738 1.2344 1.2344 6.0247 6.0247 6.4726 6.4726 6.7888 6.7888 7.5882 7.5882 k = 0.5000 0.2887 0.0280 ( 15010 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5227 -9.5227 -9.3921 -9.3921 -1.0392 -1.0392 -0.8537 -0.8537 -0.1049 -0.1049 0.4618 0.4618 0.5647 0.5647 1.2374 1.2374 6.0554 6.0554 6.4685 6.4685 6.7482 6.7482 7.5717 7.5717 k = 0.5000 0.2887 0.0140 ( 15016 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5232 -9.5232 -9.3916 -9.3916 -1.0347 -1.0347 -0.8522 -0.8522 -0.1104 -0.1104 0.4626 0.4626 0.5587 0.5587 1.2392 1.2392 6.0762 6.0762 6.4659 6.4659 6.7213 6.7213 7.5617 7.5617 k = 0.5000 0.2887-0.0000 ( 15022 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.5234 -9.5234 -9.3914 -9.3914 -1.0331 -1.0331 -0.8517 -0.8517 -0.1122 -0.1122 0.4630 0.4630 0.5565 0.5565 1.2398 1.2398 6.0837 6.0837 6.4650 6.4650 6.7119 6.7119 7.5584 7.5584 k = 0.3333 0.5774-0.0000 ( 15030 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4270 -9.4270 -9.4269 -9.4269 -0.9165 -0.9165 -0.6299 -0.6299 -0.0669 -0.0669 0.0721 0.0721 0.4189 0.4189 0.4231 0.4231 6.2320 6.2320 8.1139 8.1139 8.2005 8.2005 8.4410 8.4410 k = 0.3333 0.5774 0.0140 ( 15048 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4270 -9.4270 -9.4269 -9.4269 -0.9162 -0.9162 -0.6320 -0.6320 -0.0700 -0.0700 0.0685 0.0685 0.4261 0.4261 0.4263 0.4263 6.2353 6.2353 8.1010 8.1010 8.1560 8.1560 8.3998 8.3998 k = 0.3333 0.5774 0.0280 ( 15060 PWs) bands (ev): -44.2834 -44.2834 -44.2827 -44.2827 -9.4270 -9.4270 -9.4269 -9.4269 -0.9154 -0.9154 -0.6381 -0.6381 -0.0792 -0.0792 0.0591 0.0591 0.4356 0.4356 0.4465 0.4465 6.2450 6.2450 8.0581 8.0581 8.0609 8.0609 8.3368 8.3368 k = 0.3333 0.5774 0.0421 ( 15057 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.4269 -9.4269 -9.4269 -9.4269 -0.9141 -0.9141 -0.6480 -0.6480 -0.0943 -0.0943 0.0464 0.0464 0.4508 0.4508 0.4772 0.4772 6.2612 6.2612 7.9502 7.9502 7.9827 7.9827 8.2929 8.2929 k = 0.3333 0.5774 0.0561 ( 15054 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.4269 -9.4269 -9.4268 -9.4268 -0.9123 -0.9123 -0.6611 -0.6611 -0.1143 -0.1143 0.0324 0.0324 0.4712 0.4712 0.5153 0.5153 6.2838 6.2838 7.8351 7.8351 7.8842 7.8842 8.2678 8.2678 k = 0.3333 0.5774 0.0701 ( 15054 PWs) bands (ev): -44.2834 -44.2834 -44.2828 -44.2828 -9.4268 -9.4268 -9.4268 -9.4268 -0.9100 -0.9100 -0.6770 -0.6770 -0.1381 -0.1381 0.0182 0.0182 0.4961 0.4961 0.5584 0.5584 6.3127 6.3127 7.7194 7.7194 7.7747 7.7747 8.2529 8.2529 k = 0.3333 0.5774 0.0841 ( 15054 PWs) bands (ev): -44.2833 -44.2833 -44.2828 -44.2828 -9.4268 -9.4268 -9.4267 -9.4267 -0.9074 -0.9074 -0.6950 -0.6950 -0.1641 -0.1641 0.0041 0.0041 0.5250 0.5250 0.6048 0.6048 6.3478 6.3478 7.6050 7.6050 7.6612 7.6612 8.2424 8.2424 k = 0.3333 0.5774 0.0982 ( 15027 PWs) bands (ev): -44.2833 -44.2833 -44.2828 -44.2828 -9.4267 -9.4267 -9.4266 -9.4266 -0.9045 -0.9045 -0.7145 -0.7145 -0.1908 -0.1908 -0.0101 -0.0101 0.5568 0.5568 0.6531 0.6531 6.3889 6.3889 7.4931 7.4931 7.5477 7.5477 8.2335 8.2335 k = 0.3333 0.5774 0.1122 ( 15036 PWs) bands (ev): -44.2833 -44.2833 -44.2828 -44.2828 -9.4266 -9.4266 -9.4266 -9.4266 -0.9014 -0.9014 -0.7348 -0.7348 -0.2174 -0.2174 -0.0246 -0.0246 0.5909 0.5909 0.7025 0.7025 6.4360 6.4360 7.3846 7.3846 7.4361 7.4361 8.2249 8.2249 k = 0.3333 0.5774 0.1262 ( 15021 PWs) bands (ev): -44.2833 -44.2833 -44.2828 -44.2828 -9.4265 -9.4265 -9.4265 -9.4265 -0.8983 -0.8983 -0.7556 -0.7556 -0.2428 -0.2428 -0.0394 -0.0394 0.6264 0.6264 0.7519 0.7519 6.4888 6.4888 7.2801 7.2801 7.3278 7.3278 8.2155 8.2155 k = 0.3333 0.5774 0.1402 ( 15009 PWs) bands (ev): -44.2833 -44.2833 -44.2828 -44.2828 -9.4264 -9.4264 -9.4264 -9.4264 -0.8951 -0.8951 -0.7763 -0.7763 -0.2665 -0.2665 -0.0546 -0.0546 0.6628 0.6628 0.8009 0.8009 6.5471 6.5471 7.1804 7.1804 7.2239 7.2239 8.2045 8.2045 k = 0.3333 0.5774 0.1543 ( 14997 PWs) bands (ev): -44.2833 -44.2833 -44.2828 -44.2828 -9.4263 -9.4263 -9.4263 -9.4263 -0.8921 -0.8921 -0.7966 -0.7966 -0.2880 -0.2880 -0.0701 -0.0701 0.6991 0.6991 0.8487 0.8487 6.6107 6.6107 7.0860 7.0860 7.1251 7.1251 8.1912 8.1912 k = 0.3333 0.5774 0.1683 ( 15012 PWs) bands (ev): -44.2833 -44.2833 -44.2828 -44.2828 -9.4262 -9.4262 -9.4262 -9.4262 -0.8893 -0.8893 -0.8160 -0.8160 -0.3072 -0.3072 -0.0858 -0.0858 0.7349 0.7349 0.8948 0.8948 6.6794 6.6794 6.9974 6.9974 7.0324 7.0324 8.1745 8.1745 k = 0.3333 0.5774 0.1823 ( 15012 PWs) bands (ev): -44.2832 -44.2832 -44.2829 -44.2829 -9.4261 -9.4261 -9.4261 -9.4261 -0.8868 -0.8868 -0.8343 -0.8343 -0.3237 -0.3237 -0.1015 -0.1015 0.7694 0.7694 0.9385 0.9385 6.7525 6.7525 6.9153 6.9153 6.9464 6.9464 8.1532 8.1532 k = 0.3333 0.5774 0.1963 ( 15015 PWs) bands (ev): -44.2832 -44.2832 -44.2829 -44.2829 -9.4261 -9.4261 -9.4260 -9.4260 -0.8847 -0.8847 -0.8513 -0.8513 -0.3375 -0.3375 -0.1170 -0.1170 0.8022 0.8022 0.9795 0.9795 6.8264 6.8264 6.8402 6.8402 6.8715 6.8715 8.1259 8.1259 k = 0.3333 0.5774 0.2104 ( 15003 PWs) bands (ev): -44.2832 -44.2832 -44.2829 -44.2829 -9.4260 -9.4260 -9.4260 -9.4260 -0.8830 -0.8830 -0.8667 -0.8667 -0.3487 -0.3487 -0.1320 -0.1320 0.8325 0.8325 1.0171 1.0171 6.7725 6.7725 6.7927 6.7927 6.9161 6.9161 8.0908 8.0908 k = 0.3333 0.5774 0.2244 ( 14985 PWs) bands (ev): -44.2832 -44.2832 -44.2829 -44.2829 -9.4259 -9.4259 -9.4259 -9.4259 -0.8816 -0.8816 -0.8803 -0.8803 -0.3573 -0.3573 -0.1462 -0.1462 0.8599 0.8599 1.0508 1.0508 6.7128 6.7128 6.7304 6.7304 7.0013 7.0013 8.0462 8.0462 k = 0.3333 0.5774 0.2384 ( 14997 PWs) bands (ev): -44.2832 -44.2832 -44.2829 -44.2829 -9.4258 -9.4258 -9.4258 -9.4258 -0.8921 -0.8921 -0.8806 -0.8806 -0.3637 -0.3637 -0.1593 -0.1593 0.8840 0.8840 1.0802 1.0802 6.6614 6.6614 6.6762 6.6762 7.0905 7.0905 7.9912 7.9912 k = 0.3333 0.5774 0.2524 ( 14997 PWs) bands (ev): -44.2831 -44.2831 -44.2830 -44.2830 -9.4258 -9.4258 -9.4258 -9.4258 -0.9019 -0.9019 -0.8799 -0.8799 -0.3681 -0.3681 -0.1709 -0.1709 0.9043 0.9043 1.1049 1.1049 6.6189 6.6189 6.6311 6.6311 7.1826 7.1826 7.9254 7.9254 k = 0.3333 0.5774 0.2665 ( 14985 PWs) bands (ev): -44.2831 -44.2831 -44.2830 -44.2830 -9.4257 -9.4257 -9.4257 -9.4257 -0.9096 -0.9096 -0.8795 -0.8795 -0.3709 -0.3709 -0.1805 -0.1805 0.9205 0.9205 1.1245 1.1245 6.5854 6.5854 6.5955 6.5955 7.2765 7.2765 7.8501 7.8501 k = 0.3333 0.5774 0.2805 ( 14991 PWs) bands (ev): -44.2831 -44.2831 -44.2830 -44.2830 -9.4257 -9.4257 -9.4257 -9.4257 -0.9151 -0.9151 -0.8793 -0.8793 -0.3725 -0.3725 -0.1877 -0.1877 0.9323 0.9323 1.1388 1.1388 6.5612 6.5612 6.5699 6.5699 7.3707 7.3707 7.7678 7.7678 k = 0.3333 0.5774 0.2945 ( 15003 PWs) bands (ev): -44.2831 -44.2831 -44.2830 -44.2830 -9.4257 -9.4257 -9.4257 -9.4257 -0.9185 -0.9185 -0.8791 -0.8791 -0.3732 -0.3732 -0.1922 -0.1922 0.9394 0.9394 1.1474 1.1474 6.5467 6.5467 6.5544 6.5544 7.4609 7.4609 7.6841 7.6841 k = 0.3333 0.5774 0.3085 ( 15000 PWs) bands (ev): -44.2830 -44.2830 -44.2830 -44.2830 -9.4257 -9.4257 -9.4257 -9.4257 -0.9196 -0.9196 -0.8791 -0.8791 -0.3735 -0.3735 -0.1938 -0.1938 0.9418 0.9418 1.1503 1.1503 6.5418 6.5418 6.5492 6.5492 7.5166 7.5166 7.6305 7.6305 Writing output data file LiI.save init_run : 0.27s CPU 0.45s WALL ( 1 calls) electrons : 149.31s CPU 151.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 149.31s CPU 151.10s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.14s WALL ( 299 calls) cegterg : 132.62s CPU 133.68s WALL ( 368 calls) Called by sum_band: Called by *egterg: h_psi : 102.32s CPU 103.39s WALL ( 6551 calls) s_psi : 2.93s CPU 3.09s WALL ( 6551 calls) g_psi : 0.40s CPU 0.40s WALL ( 5884 calls) cdiaghg : 20.93s CPU 20.79s WALL ( 6183 calls) cegterg:over : 5.79s CPU 5.81s WALL ( 5884 calls) cegterg:upda : 7.52s CPU 7.53s WALL ( 5884 calls) cegterg:last : 2.64s CPU 2.68s WALL ( 993 calls) cdiaghg:chol : 1.26s CPU 1.33s WALL ( 6183 calls) cdiaghg:inve : 0.48s CPU 0.46s WALL ( 6183 calls) cdiaghg:para : 1.24s CPU 1.31s WALL ( 12366 calls) Called by h_psi: h_psi:vloc : 94.45s CPU 95.46s WALL ( 6551 calls) h_psi:vnl : 7.52s CPU 7.58s WALL ( 6551 calls) add_vuspsi : 3.55s CPU 3.49s WALL ( 6551 calls) General routines calbec : 3.96s CPU 4.07s WALL ( 6551 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 89.27s CPU 89.91s WALL ( 373924 calls) davcio : 0.27s CPU 0.39s WALL ( 598 calls) Parallel routines fft_scatter : 24.78s CPU 24.73s WALL ( 373939 calls) PWSCF : 2m49.27s CPU 3m11.73s WALL This run was terminated on: 11:21:33 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=