Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:17:14 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: ./Li3P.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 50 14 3096 3096 453 Max 51 51 16 3103 3103 458 Sum 1813 1813 511 111537 111537 16471 bravais-lattice index = 14 lattice parameter (alat) = 7.9909 a.u. unit-cell volume = 789.6721 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 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)= 7.990895 celldm(2)= 1.000000 celldm(3)= 1.787022 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 1.787022 ) 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 0.559590 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) P 5.00 30.97380 P( 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 ) ( -0.8935109 ) 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 ) ( 0.8935109 ) 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 ) ( -0.8935109 ) 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 ) ( -0.8935109 ) 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 ) ( 0.8935109 ) 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 ) ( 0.8935109 ) 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 ) ( 0.8935109 ) 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 ) ( -0.8935109 ) 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 ) ( 0.8935109 ) 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 ) ( 0.8935109 ) 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 ) ( -0.8935109 ) 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 ) ( -0.8935109 ) 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= 308 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0032468 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0032468 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0032468 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0032468 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0032468 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0032468 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0032468 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0032468 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0032468 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0032468 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0032468 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0032468 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0032468 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0032468 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0032468 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0032468 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0032468 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0032468 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0032468 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0032468 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0032468 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0032468 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0032468 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0032468 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0032468 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0032468 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0032468 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0032468 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0032468 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0032468 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0032468 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0032468 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0032468 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0032468 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0032468 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0032468 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0032468 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0032468 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0032468 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0032468 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0032468 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0032468 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032468 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032468 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0032468 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0032468 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0032468 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0032468 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0032468 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0032468 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0032468 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0032468 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0032468 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0032468 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0032468 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0032468 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0032468 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0032468 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0032468 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0032468 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0032468 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0032468 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0032468 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0032468 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0032468 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0032468 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0032468 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0032468 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032468 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032468 k( 72) = ( 0.3266667 0.5658033 -0.0000000), wk = 0.0032468 k( 73) = ( 0.3200000 0.5542563 -0.0000000), wk = 0.0032468 k( 74) = ( 0.3133333 0.5427092 -0.0000000), wk = 0.0032468 k( 75) = ( 0.3066667 0.5311623 -0.0000000), wk = 0.0032468 k( 76) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0032468 k( 77) = ( 0.2933333 0.5080682 -0.0000000), wk = 0.0032468 k( 78) = ( 0.2866667 0.4965212 -0.0000000), wk = 0.0032468 k( 79) = ( 0.2800000 0.4849742 -0.0000000), wk = 0.0032468 k( 80) = ( 0.2733333 0.4734272 -0.0000000), wk = 0.0032468 k( 81) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0032468 k( 82) = ( 0.2600000 0.4503332 -0.0000000), wk = 0.0032468 k( 83) = ( 0.2533333 0.4387862 -0.0000000), wk = 0.0032468 k( 84) = ( 0.2466667 0.4272392 -0.0000000), wk = 0.0032468 k( 85) = ( 0.2400000 0.4156922 -0.0000000), wk = 0.0032468 k( 86) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0032468 k( 87) = ( 0.2266667 0.3925982 -0.0000000), wk = 0.0032468 k( 88) = ( 0.2200000 0.3810512 -0.0000000), wk = 0.0032468 k( 89) = ( 0.2133333 0.3695042 -0.0000000), wk = 0.0032468 k( 90) = ( 0.2066667 0.3579572 -0.0000000), wk = 0.0032468 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0032468 k( 92) = ( 0.1933333 0.3348632 -0.0000000), wk = 0.0032468 k( 93) = ( 0.1866667 0.3233162 -0.0000000), wk = 0.0032468 k( 94) = ( 0.1800000 0.3117691 -0.0000000), wk = 0.0032468 k( 95) = ( 0.1733333 0.3002221 -0.0000000), wk = 0.0032468 k( 96) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0032468 k( 97) = ( 0.1600000 0.2771281 -0.0000000), wk = 0.0032468 k( 98) = ( 0.1533333 0.2655811 -0.0000000), wk = 0.0032468 k( 99) = ( 0.1466667 0.2540341 -0.0000000), wk = 0.0032468 k( 100) = ( 0.1400000 0.2424871 -0.0000000), wk = 0.0032468 k( 101) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0032468 k( 102) = ( 0.1266667 0.2193931 -0.0000000), wk = 0.0032468 k( 103) = ( 0.1200000 0.2078461 -0.0000000), wk = 0.0032468 k( 104) = ( 0.1133333 0.1962991 -0.0000000), wk = 0.0032468 k( 105) = ( 0.1066667 0.1847521 -0.0000000), wk = 0.0032468 k( 106) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0032468 k( 107) = ( 0.0933333 0.1616581 -0.0000000), wk = 0.0032468 k( 108) = ( 0.0866667 0.1501111 -0.0000000), wk = 0.0032468 k( 109) = ( 0.0800000 0.1385641 -0.0000000), wk = 0.0032468 k( 110) = ( 0.0733333 0.1270171 -0.0000000), wk = 0.0032468 k( 111) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0032468 k( 112) = ( 0.0600000 0.1039230 -0.0000000), wk = 0.0032468 k( 113) = ( 0.0533333 0.0923760 -0.0000000), wk = 0.0032468 k( 114) = ( 0.0466667 0.0808290 -0.0000000), wk = 0.0032468 k( 115) = ( 0.0400000 0.0692820 -0.0000000), wk = 0.0032468 k( 116) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0032468 k( 117) = ( 0.0266667 0.0461880 -0.0000000), wk = 0.0032468 k( 118) = ( 0.0200000 0.0346410 -0.0000000), wk = 0.0032468 k( 119) = ( 0.0133333 0.0230940 -0.0000000), wk = 0.0032468 k( 120) = ( 0.0066667 0.0115470 -0.0000000), wk = 0.0032468 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 123) = ( 0.0000000 0.0000000 0.0133236), wk = 0.0032468 k( 124) = ( 0.0000000 0.0000000 0.0266472), wk = 0.0032468 k( 125) = ( 0.0000000 0.0000000 0.0399707), wk = 0.0032468 k( 126) = ( 0.0000000 0.0000000 0.0532943), wk = 0.0032468 k( 127) = ( 0.0000000 0.0000000 0.0666179), wk = 0.0032468 k( 128) = ( 0.0000000 0.0000000 0.0799415), wk = 0.0032468 k( 129) = ( 0.0000000 0.0000000 0.0932651), wk = 0.0032468 k( 130) = ( 0.0000000 0.0000000 0.1065886), wk = 0.0032468 k( 131) = ( 0.0000000 0.0000000 0.1199122), wk = 0.0032468 k( 132) = ( 0.0000000 0.0000000 0.1332358), wk = 0.0032468 k( 133) = ( 0.0000000 0.0000000 0.1465594), wk = 0.0032468 k( 134) = ( 0.0000000 0.0000000 0.1598829), wk = 0.0032468 k( 135) = ( 0.0000000 0.0000000 0.1732065), wk = 0.0032468 k( 136) = ( 0.0000000 0.0000000 0.1865301), wk = 0.0032468 k( 137) = ( 0.0000000 0.0000000 0.1998537), wk = 0.0032468 k( 138) = ( 0.0000000 0.0000000 0.2131773), wk = 0.0032468 k( 139) = ( 0.0000000 0.0000000 0.2265008), wk = 0.0032468 k( 140) = ( 0.0000000 0.0000000 0.2398244), wk = 0.0032468 k( 141) = ( 0.0000000 0.0000000 0.2531480), wk = 0.0032468 k( 142) = ( 0.0000000 0.0000000 0.2664716), wk = 0.0032468 k( 143) = ( 0.0000000 0.0000000 0.2797951), wk = 0.0032468 k( 144) = ( 0.0000000 0.0000000 0.2797951), wk = 0.0032468 k( 145) = ( 0.0116279 0.0067134 0.2797951), wk = 0.0032468 k( 146) = ( 0.0232558 0.0134267 0.2797951), wk = 0.0032468 k( 147) = ( 0.0348837 0.0201401 0.2797951), wk = 0.0032468 k( 148) = ( 0.0465116 0.0268535 0.2797951), wk = 0.0032468 k( 149) = ( 0.0581395 0.0335669 0.2797951), wk = 0.0032468 k( 150) = ( 0.0697674 0.0402803 0.2797951), wk = 0.0032468 k( 151) = ( 0.0813954 0.0469936 0.2797951), wk = 0.0032468 k( 152) = ( 0.0930233 0.0537070 0.2797951), wk = 0.0032468 k( 153) = ( 0.1046512 0.0604204 0.2797951), wk = 0.0032468 k( 154) = ( 0.1162791 0.0671338 0.2797951), wk = 0.0032468 k( 155) = ( 0.1279070 0.0738471 0.2797951), wk = 0.0032468 k( 156) = ( 0.1395349 0.0805605 0.2797951), wk = 0.0032468 k( 157) = ( 0.1511628 0.0872739 0.2797951), wk = 0.0032468 k( 158) = ( 0.1627907 0.0939873 0.2797951), wk = 0.0032468 k( 159) = ( 0.1744186 0.1007006 0.2797951), wk = 0.0032468 k( 160) = ( 0.1860465 0.1074140 0.2797951), wk = 0.0032468 k( 161) = ( 0.1976744 0.1141274 0.2797951), wk = 0.0032468 k( 162) = ( 0.2093023 0.1208408 0.2797951), wk = 0.0032468 k( 163) = ( 0.2209302 0.1275541 0.2797951), wk = 0.0032468 k( 164) = ( 0.2325581 0.1342675 0.2797951), wk = 0.0032468 k( 165) = ( 0.2441860 0.1409809 0.2797951), wk = 0.0032468 k( 166) = ( 0.2558140 0.1476943 0.2797951), wk = 0.0032468 k( 167) = ( 0.2674419 0.1544076 0.2797951), wk = 0.0032468 k( 168) = ( 0.2790698 0.1611210 0.2797951), wk = 0.0032468 k( 169) = ( 0.2906977 0.1678344 0.2797951), wk = 0.0032468 k( 170) = ( 0.3023256 0.1745478 0.2797951), wk = 0.0032468 k( 171) = ( 0.3139535 0.1812611 0.2797951), wk = 0.0032468 k( 172) = ( 0.3255814 0.1879745 0.2797951), wk = 0.0032468 k( 173) = ( 0.3372093 0.1946879 0.2797951), wk = 0.0032468 k( 174) = ( 0.3488372 0.2014013 0.2797951), wk = 0.0032468 k( 175) = ( 0.3604651 0.2081146 0.2797951), wk = 0.0032468 k( 176) = ( 0.3720930 0.2148280 0.2797951), wk = 0.0032468 k( 177) = ( 0.3837209 0.2215414 0.2797951), wk = 0.0032468 k( 178) = ( 0.3953488 0.2282548 0.2797951), wk = 0.0032468 k( 179) = ( 0.4069767 0.2349681 0.2797951), wk = 0.0032468 k( 180) = ( 0.4186047 0.2416815 0.2797951), wk = 0.0032468 k( 181) = ( 0.4302326 0.2483949 0.2797951), wk = 0.0032468 k( 182) = ( 0.4418605 0.2551083 0.2797951), wk = 0.0032468 k( 183) = ( 0.4534884 0.2618216 0.2797951), wk = 0.0032468 k( 184) = ( 0.4651163 0.2685350 0.2797951), wk = 0.0032468 k( 185) = ( 0.4767442 0.2752484 0.2797951), wk = 0.0032468 k( 186) = ( 0.4883721 0.2819618 0.2797951), wk = 0.0032468 k( 187) = ( 0.5000000 0.2886751 0.2797951), wk = 0.0032468 k( 188) = ( 0.5000000 0.2886751 0.2797951), wk = 0.0032468 k( 189) = ( 0.4933333 0.3002221 0.2797951), wk = 0.0032468 k( 190) = ( 0.4866667 0.3117692 0.2797951), wk = 0.0032468 k( 191) = ( 0.4800000 0.3233162 0.2797951), wk = 0.0032468 k( 192) = ( 0.4733333 0.3348632 0.2797951), wk = 0.0032468 k( 193) = ( 0.4666667 0.3464102 0.2797951), wk = 0.0032468 k( 194) = ( 0.4600000 0.3579572 0.2797951), wk = 0.0032468 k( 195) = ( 0.4533333 0.3695042 0.2797951), wk = 0.0032468 k( 196) = ( 0.4466667 0.3810512 0.2797951), wk = 0.0032468 k( 197) = ( 0.4400000 0.3925982 0.2797951), wk = 0.0032468 k( 198) = ( 0.4333333 0.4041452 0.2797951), wk = 0.0032468 k( 199) = ( 0.4266667 0.4156922 0.2797951), wk = 0.0032468 k( 200) = ( 0.4200000 0.4272392 0.2797951), wk = 0.0032468 k( 201) = ( 0.4133333 0.4387862 0.2797951), wk = 0.0032468 k( 202) = ( 0.4066667 0.4503332 0.2797951), wk = 0.0032468 k( 203) = ( 0.4000000 0.4618802 0.2797951), wk = 0.0032468 k( 204) = ( 0.3933333 0.4734272 0.2797951), wk = 0.0032468 k( 205) = ( 0.3866667 0.4849742 0.2797951), wk = 0.0032468 k( 206) = ( 0.3800000 0.4965212 0.2797951), wk = 0.0032468 k( 207) = ( 0.3733333 0.5080682 0.2797951), wk = 0.0032468 k( 208) = ( 0.3666667 0.5196152 0.2797951), wk = 0.0032468 k( 209) = ( 0.3600000 0.5311622 0.2797951), wk = 0.0032468 k( 210) = ( 0.3533333 0.5427092 0.2797951), wk = 0.0032468 k( 211) = ( 0.3466667 0.5542563 0.2797951), wk = 0.0032468 k( 212) = ( 0.3400000 0.5658033 0.2797951), wk = 0.0032468 k( 213) = ( 0.3333333 0.5773503 0.2797951), wk = 0.0032468 k( 214) = ( 0.3333333 0.5773503 0.2797951), wk = 0.0032468 k( 215) = ( 0.3266667 0.5658033 0.2797951), wk = 0.0032468 k( 216) = ( 0.3200000 0.5542563 0.2797951), wk = 0.0032468 k( 217) = ( 0.3133333 0.5427092 0.2797951), wk = 0.0032468 k( 218) = ( 0.3066667 0.5311623 0.2797951), wk = 0.0032468 k( 219) = ( 0.3000000 0.5196152 0.2797951), wk = 0.0032468 k( 220) = ( 0.2933333 0.5080682 0.2797951), wk = 0.0032468 k( 221) = ( 0.2866667 0.4965212 0.2797951), wk = 0.0032468 k( 222) = ( 0.2800000 0.4849742 0.2797951), wk = 0.0032468 k( 223) = ( 0.2733333 0.4734272 0.2797951), wk = 0.0032468 k( 224) = ( 0.2666667 0.4618802 0.2797951), wk = 0.0032468 k( 225) = ( 0.2600000 0.4503332 0.2797951), wk = 0.0032468 k( 226) = ( 0.2533333 0.4387862 0.2797951), wk = 0.0032468 k( 227) = ( 0.2466667 0.4272392 0.2797951), wk = 0.0032468 k( 228) = ( 0.2400000 0.4156922 0.2797951), wk = 0.0032468 k( 229) = ( 0.2333333 0.4041452 0.2797951), wk = 0.0032468 k( 230) = ( 0.2266667 0.3925982 0.2797951), wk = 0.0032468 k( 231) = ( 0.2200000 0.3810512 0.2797951), wk = 0.0032468 k( 232) = ( 0.2133333 0.3695042 0.2797951), wk = 0.0032468 k( 233) = ( 0.2066667 0.3579572 0.2797951), wk = 0.0032468 k( 234) = ( 0.2000000 0.3464102 0.2797951), wk = 0.0032468 k( 235) = ( 0.1933333 0.3348632 0.2797951), wk = 0.0032468 k( 236) = ( 0.1866667 0.3233162 0.2797951), wk = 0.0032468 k( 237) = ( 0.1800000 0.3117691 0.2797951), wk = 0.0032468 k( 238) = ( 0.1733333 0.3002221 0.2797951), wk = 0.0032468 k( 239) = ( 0.1666667 0.2886751 0.2797951), wk = 0.0032468 k( 240) = ( 0.1600000 0.2771281 0.2797951), wk = 0.0032468 k( 241) = ( 0.1533333 0.2655811 0.2797951), wk = 0.0032468 k( 242) = ( 0.1466667 0.2540341 0.2797951), wk = 0.0032468 k( 243) = ( 0.1400000 0.2424871 0.2797951), wk = 0.0032468 k( 244) = ( 0.1333333 0.2309401 0.2797951), wk = 0.0032468 k( 245) = ( 0.1266667 0.2193931 0.2797951), wk = 0.0032468 k( 246) = ( 0.1200000 0.2078461 0.2797951), wk = 0.0032468 k( 247) = ( 0.1133333 0.1962991 0.2797951), wk = 0.0032468 k( 248) = ( 0.1066667 0.1847521 0.2797951), wk = 0.0032468 k( 249) = ( 0.1000000 0.1732051 0.2797951), wk = 0.0032468 k( 250) = ( 0.0933333 0.1616581 0.2797951), wk = 0.0032468 k( 251) = ( 0.0866667 0.1501111 0.2797951), wk = 0.0032468 k( 252) = ( 0.0800000 0.1385641 0.2797951), wk = 0.0032468 k( 253) = ( 0.0733333 0.1270171 0.2797951), wk = 0.0032468 k( 254) = ( 0.0666667 0.1154701 0.2797951), wk = 0.0032468 k( 255) = ( 0.0600000 0.1039230 0.2797951), wk = 0.0032468 k( 256) = ( 0.0533333 0.0923760 0.2797951), wk = 0.0032468 k( 257) = ( 0.0466667 0.0808290 0.2797951), wk = 0.0032468 k( 258) = ( 0.0400000 0.0692820 0.2797951), wk = 0.0032468 k( 259) = ( 0.0333333 0.0577350 0.2797951), wk = 0.0032468 k( 260) = ( 0.0266667 0.0461880 0.2797951), wk = 0.0032468 k( 261) = ( 0.0200000 0.0346410 0.2797951), wk = 0.0032468 k( 262) = ( 0.0133333 0.0230940 0.2797951), wk = 0.0032468 k( 263) = ( 0.0066667 0.0115470 0.2797951), wk = 0.0032468 k( 264) = ( 0.0000000 0.0000000 0.2797951), wk = 0.0032468 k( 265) = ( 0.5000000 0.2886751 0.2797951), wk = 0.0032468 k( 266) = ( 0.5000000 0.2886751 0.2664716), wk = 0.0032468 k( 267) = ( 0.5000000 0.2886751 0.2531480), wk = 0.0032468 k( 268) = ( 0.5000000 0.2886751 0.2398244), wk = 0.0032468 k( 269) = ( 0.5000000 0.2886751 0.2265008), wk = 0.0032468 k( 270) = ( 0.5000000 0.2886751 0.2131773), wk = 0.0032468 k( 271) = ( 0.5000000 0.2886751 0.1998537), wk = 0.0032468 k( 272) = ( 0.5000000 0.2886751 0.1865301), wk = 0.0032468 k( 273) = ( 0.5000000 0.2886751 0.1732065), wk = 0.0032468 k( 274) = ( 0.5000000 0.2886751 0.1598829), wk = 0.0032468 k( 275) = ( 0.5000000 0.2886751 0.1465594), wk = 0.0032468 k( 276) = ( 0.5000000 0.2886751 0.1332358), wk = 0.0032468 k( 277) = ( 0.5000000 0.2886751 0.1199122), wk = 0.0032468 k( 278) = ( 0.5000000 0.2886751 0.1065886), wk = 0.0032468 k( 279) = ( 0.5000000 0.2886751 0.0932651), wk = 0.0032468 k( 280) = ( 0.5000000 0.2886751 0.0799415), wk = 0.0032468 k( 281) = ( 0.5000000 0.2886751 0.0666179), wk = 0.0032468 k( 282) = ( 0.5000000 0.2886751 0.0532943), wk = 0.0032468 k( 283) = ( 0.5000000 0.2886751 0.0399707), wk = 0.0032468 k( 284) = ( 0.5000000 0.2886751 0.0266472), wk = 0.0032468 k( 285) = ( 0.5000000 0.2886751 0.0133236), wk = 0.0032468 k( 286) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032468 k( 287) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032468 k( 288) = ( 0.3333333 0.5773503 0.0133236), wk = 0.0032468 k( 289) = ( 0.3333333 0.5773503 0.0266472), wk = 0.0032468 k( 290) = ( 0.3333333 0.5773503 0.0399707), wk = 0.0032468 k( 291) = ( 0.3333333 0.5773503 0.0532943), wk = 0.0032468 k( 292) = ( 0.3333333 0.5773503 0.0666179), wk = 0.0032468 k( 293) = ( 0.3333333 0.5773503 0.0799415), wk = 0.0032468 k( 294) = ( 0.3333333 0.5773503 0.0932651), wk = 0.0032468 k( 295) = ( 0.3333333 0.5773503 0.1065886), wk = 0.0032468 k( 296) = ( 0.3333333 0.5773503 0.1199122), wk = 0.0032468 k( 297) = ( 0.3333333 0.5773503 0.1332358), wk = 0.0032468 k( 298) = ( 0.3333333 0.5773503 0.1465594), wk = 0.0032468 k( 299) = ( 0.3333333 0.5773503 0.1598829), wk = 0.0032468 k( 300) = ( 0.3333333 0.5773503 0.1732065), wk = 0.0032468 k( 301) = ( 0.3333333 0.5773503 0.1865301), wk = 0.0032468 k( 302) = ( 0.3333333 0.5773503 0.1998537), wk = 0.0032468 k( 303) = ( 0.3333333 0.5773503 0.2131773), wk = 0.0032468 k( 304) = ( 0.3333333 0.5773503 0.2265008), wk = 0.0032468 k( 305) = ( 0.3333333 0.5773503 0.2398244), wk = 0.0032468 k( 306) = ( 0.3333333 0.5773503 0.2531480), wk = 0.0032468 k( 307) = ( 0.3333333 0.5773503 0.2664716), wk = 0.0032468 k( 308) = ( 0.3333333 0.5773503 0.2797951), wk = 0.0032468 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0116279 -0.0000000 -0.0000000), wk = 0.0032468 k( 3) = ( 0.0232558 -0.0000000 -0.0000000), wk = 0.0032468 k( 4) = ( 0.0348837 0.0000000 -0.0000000), wk = 0.0032468 k( 5) = ( 0.0465116 -0.0000000 -0.0000000), wk = 0.0032468 k( 6) = ( 0.0581395 -0.0000000 -0.0000000), wk = 0.0032468 k( 7) = ( 0.0697674 0.0000000 -0.0000000), wk = 0.0032468 k( 8) = ( 0.0813954 -0.0000000 -0.0000000), wk = 0.0032468 k( 9) = ( 0.0930233 -0.0000000 -0.0000000), wk = 0.0032468 k( 10) = ( 0.1046512 -0.0000000 -0.0000000), wk = 0.0032468 k( 11) = ( 0.1162791 -0.0000000 -0.0000000), wk = 0.0032468 k( 12) = ( 0.1279070 0.0000000 -0.0000000), wk = 0.0032468 k( 13) = ( 0.1395349 0.0000000 -0.0000000), wk = 0.0032468 k( 14) = ( 0.1511628 0.0000000 -0.0000000), wk = 0.0032468 k( 15) = ( 0.1627907 -0.0000000 -0.0000000), wk = 0.0032468 k( 16) = ( 0.1744186 -0.0000000 -0.0000000), wk = 0.0032468 k( 17) = ( 0.1860465 -0.0000000 -0.0000000), wk = 0.0032468 k( 18) = ( 0.1976744 0.0000000 -0.0000000), wk = 0.0032468 k( 19) = ( 0.2093023 -0.0000000 -0.0000000), wk = 0.0032468 k( 20) = ( 0.2209302 0.0000000 -0.0000000), wk = 0.0032468 k( 21) = ( 0.2325581 -0.0000000 -0.0000000), wk = 0.0032468 k( 22) = ( 0.2441860 -0.0000000 -0.0000000), wk = 0.0032468 k( 23) = ( 0.2558140 0.0000000 -0.0000000), wk = 0.0032468 k( 24) = ( 0.2674419 0.0000000 -0.0000000), wk = 0.0032468 k( 25) = ( 0.2790698 -0.0000000 -0.0000000), wk = 0.0032468 k( 26) = ( 0.2906977 -0.0000000 -0.0000000), wk = 0.0032468 k( 27) = ( 0.3023256 0.0000000 -0.0000000), wk = 0.0032468 k( 28) = ( 0.3139535 0.0000000 -0.0000000), wk = 0.0032468 k( 29) = ( 0.3255814 -0.0000000 -0.0000000), wk = 0.0032468 k( 30) = ( 0.3372093 -0.0000000 0.0000000), wk = 0.0032468 k( 31) = ( 0.3488372 -0.0000000 0.0000000), wk = 0.0032468 k( 32) = ( 0.3604651 0.0000000 -0.0000000), wk = 0.0032468 k( 33) = ( 0.3720930 -0.0000000 -0.0000000), wk = 0.0032468 k( 34) = ( 0.3837209 0.0000000 -0.0000000), wk = 0.0032468 k( 35) = ( 0.3953488 0.0000000 -0.0000000), wk = 0.0032468 k( 36) = ( 0.4069767 0.0000000 -0.0000000), wk = 0.0032468 k( 37) = ( 0.4186047 0.0000000 -0.0000000), wk = 0.0032468 k( 38) = ( 0.4302326 -0.0000000 -0.0000000), wk = 0.0032468 k( 39) = ( 0.4418605 0.0000000 -0.0000000), wk = 0.0032468 k( 40) = ( 0.4534884 -0.0000000 -0.0000000), wk = 0.0032468 k( 41) = ( 0.4651163 -0.0000000 -0.0000000), wk = 0.0032468 k( 42) = ( 0.4767442 -0.0000000 -0.0000000), wk = 0.0032468 k( 43) = ( 0.4883721 -0.0000000 -0.0000000), wk = 0.0032468 k( 44) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032468 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032468 k( 46) = ( 0.4933333 0.0133333 -0.0000000), wk = 0.0032468 k( 47) = ( 0.4866667 0.0266667 -0.0000000), wk = 0.0032468 k( 48) = ( 0.4800000 0.0400000 -0.0000000), wk = 0.0032468 k( 49) = ( 0.4733333 0.0533333 -0.0000000), wk = 0.0032468 k( 50) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0032468 k( 51) = ( 0.4600000 0.0800000 -0.0000000), wk = 0.0032468 k( 52) = ( 0.4533333 0.0933333 -0.0000000), wk = 0.0032468 k( 53) = ( 0.4466667 0.1066667 -0.0000000), wk = 0.0032468 k( 54) = ( 0.4400000 0.1200000 -0.0000000), wk = 0.0032468 k( 55) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0032468 k( 56) = ( 0.4266667 0.1466667 -0.0000000), wk = 0.0032468 k( 57) = ( 0.4200000 0.1600000 0.0000000), wk = 0.0032468 k( 58) = ( 0.4133333 0.1733333 0.0000000), wk = 0.0032468 k( 59) = ( 0.4066667 0.1866667 -0.0000000), wk = 0.0032468 k( 60) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0032468 k( 61) = ( 0.3933333 0.2133333 0.0000000), wk = 0.0032468 k( 62) = ( 0.3866667 0.2266667 -0.0000000), wk = 0.0032468 k( 63) = ( 0.3800000 0.2400000 -0.0000000), wk = 0.0032468 k( 64) = ( 0.3733333 0.2533333 -0.0000000), wk = 0.0032468 k( 65) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0032468 k( 66) = ( 0.3600000 0.2800000 -0.0000000), wk = 0.0032468 k( 67) = ( 0.3533333 0.2933333 0.0000000), wk = 0.0032468 k( 68) = ( 0.3466667 0.3066667 -0.0000000), wk = 0.0032468 k( 69) = ( 0.3400000 0.3200000 -0.0000000), wk = 0.0032468 k( 70) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0032468 k( 71) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0032468 k( 72) = ( 0.3266667 0.3266667 -0.0000000), wk = 0.0032468 k( 73) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0032468 k( 74) = ( 0.3133333 0.3133333 -0.0000000), wk = 0.0032468 k( 75) = ( 0.3066667 0.3066667 0.0000000), wk = 0.0032468 k( 76) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0032468 k( 77) = ( 0.2933333 0.2933333 0.0000000), wk = 0.0032468 k( 78) = ( 0.2866667 0.2866667 -0.0000000), wk = 0.0032468 k( 79) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0032468 k( 80) = ( 0.2733333 0.2733333 -0.0000000), wk = 0.0032468 k( 81) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0032468 k( 82) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0032468 k( 83) = ( 0.2533333 0.2533333 -0.0000000), wk = 0.0032468 k( 84) = ( 0.2466667 0.2466667 -0.0000000), wk = 0.0032468 k( 85) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0032468 k( 86) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0032468 k( 87) = ( 0.2266667 0.2266667 -0.0000000), wk = 0.0032468 k( 88) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0032468 k( 89) = ( 0.2133333 0.2133333 -0.0000000), wk = 0.0032468 k( 90) = ( 0.2066667 0.2066667 -0.0000000), wk = 0.0032468 k( 91) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0032468 k( 92) = ( 0.1933333 0.1933333 -0.0000000), wk = 0.0032468 k( 93) = ( 0.1866667 0.1866667 0.0000000), wk = 0.0032468 k( 94) = ( 0.1800000 0.1800000 0.0000000), wk = 0.0032468 k( 95) = ( 0.1733333 0.1733333 0.0000000), wk = 0.0032468 k( 96) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0032468 k( 97) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0032468 k( 98) = ( 0.1533333 0.1533333 -0.0000000), wk = 0.0032468 k( 99) = ( 0.1466667 0.1466667 -0.0000000), wk = 0.0032468 k( 100) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0032468 k( 101) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0032468 k( 102) = ( 0.1266667 0.1266667 -0.0000000), wk = 0.0032468 k( 103) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0032468 k( 104) = ( 0.1133333 0.1133333 -0.0000000), wk = 0.0032468 k( 105) = ( 0.1066667 0.1066667 -0.0000000), wk = 0.0032468 k( 106) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0032468 k( 107) = ( 0.0933333 0.0933333 -0.0000000), wk = 0.0032468 k( 108) = ( 0.0866667 0.0866667 -0.0000000), wk = 0.0032468 k( 109) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0032468 k( 110) = ( 0.0733333 0.0733333 -0.0000000), wk = 0.0032468 k( 111) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0032468 k( 112) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0032468 k( 113) = ( 0.0533333 0.0533333 -0.0000000), wk = 0.0032468 k( 114) = ( 0.0466667 0.0466667 -0.0000000), wk = 0.0032468 k( 115) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0032468 k( 116) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0032468 k( 117) = ( 0.0266667 0.0266667 -0.0000000), wk = 0.0032468 k( 118) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0032468 k( 119) = ( 0.0133333 0.0133333 -0.0000000), wk = 0.0032468 k( 120) = ( 0.0066667 0.0066667 0.0000000), wk = 0.0032468 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 123) = ( 0.0000000 0.0000000 0.0238095), wk = 0.0032468 k( 124) = ( 0.0000000 0.0000000 0.0476191), wk = 0.0032468 k( 125) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0032468 k( 126) = ( 0.0000000 0.0000000 0.0952381), wk = 0.0032468 k( 127) = ( 0.0000000 0.0000000 0.1190476), wk = 0.0032468 k( 128) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0032468 k( 129) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0032468 k( 130) = ( 0.0000000 0.0000000 0.1904762), wk = 0.0032468 k( 131) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0032468 k( 132) = ( 0.0000000 0.0000000 0.2380952), wk = 0.0032468 k( 133) = ( 0.0000000 0.0000000 0.2619048), wk = 0.0032468 k( 134) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0032468 k( 135) = ( 0.0000000 0.0000000 0.3095238), wk = 0.0032468 k( 136) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0032468 k( 137) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0032468 k( 138) = ( 0.0000000 0.0000000 0.3809524), wk = 0.0032468 k( 139) = ( 0.0000000 0.0000000 0.4047619), wk = 0.0032468 k( 140) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0032468 k( 141) = ( 0.0000000 0.0000000 0.4523809), wk = 0.0032468 k( 142) = ( 0.0000000 0.0000000 0.4761905), wk = 0.0032468 k( 143) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032468 k( 144) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032468 k( 145) = ( 0.0116279 -0.0000000 0.5000000), wk = 0.0032468 k( 146) = ( 0.0232558 -0.0000000 0.5000000), wk = 0.0032468 k( 147) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0032468 k( 148) = ( 0.0465116 -0.0000000 0.5000000), wk = 0.0032468 k( 149) = ( 0.0581395 -0.0000000 0.5000000), wk = 0.0032468 k( 150) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0032468 k( 151) = ( 0.0813954 -0.0000000 0.5000000), wk = 0.0032468 k( 152) = ( 0.0930233 -0.0000000 0.5000000), wk = 0.0032468 k( 153) = ( 0.1046512 -0.0000000 0.5000000), wk = 0.0032468 k( 154) = ( 0.1162791 -0.0000000 0.5000000), wk = 0.0032468 k( 155) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0032468 k( 156) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0032468 k( 157) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0032468 k( 158) = ( 0.1627907 -0.0000000 0.5000000), wk = 0.0032468 k( 159) = ( 0.1744186 -0.0000000 0.5000000), wk = 0.0032468 k( 160) = ( 0.1860465 -0.0000000 0.5000000), wk = 0.0032468 k( 161) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0032468 k( 162) = ( 0.2093023 -0.0000000 0.5000000), wk = 0.0032468 k( 163) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0032468 k( 164) = ( 0.2325581 -0.0000000 0.5000000), wk = 0.0032468 k( 165) = ( 0.2441860 -0.0000000 0.5000000), wk = 0.0032468 k( 166) = ( 0.2558140 0.0000000 0.5000000), wk = 0.0032468 k( 167) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0032468 k( 168) = ( 0.2790698 -0.0000000 0.5000000), wk = 0.0032468 k( 169) = ( 0.2906977 -0.0000000 0.5000000), wk = 0.0032468 k( 170) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0032468 k( 171) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0032468 k( 172) = ( 0.3255814 -0.0000000 0.5000000), wk = 0.0032468 k( 173) = ( 0.3372093 -0.0000000 0.5000000), wk = 0.0032468 k( 174) = ( 0.3488372 -0.0000000 0.5000000), wk = 0.0032468 k( 175) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0032468 k( 176) = ( 0.3720930 -0.0000000 0.5000000), wk = 0.0032468 k( 177) = ( 0.3837209 0.0000000 0.5000000), wk = 0.0032468 k( 178) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0032468 k( 179) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0032468 k( 180) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0032468 k( 181) = ( 0.4302326 -0.0000000 0.5000000), wk = 0.0032468 k( 182) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0032468 k( 183) = ( 0.4534884 -0.0000000 0.5000000), wk = 0.0032468 k( 184) = ( 0.4651163 -0.0000000 0.5000000), wk = 0.0032468 k( 185) = ( 0.4767442 -0.0000000 0.5000000), wk = 0.0032468 k( 186) = ( 0.4883721 -0.0000000 0.5000000), wk = 0.0032468 k( 187) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 188) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 189) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0032468 k( 190) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0032468 k( 191) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0032468 k( 192) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0032468 k( 193) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0032468 k( 194) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0032468 k( 195) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0032468 k( 196) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0032468 k( 197) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0032468 k( 198) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0032468 k( 199) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0032468 k( 200) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0032468 k( 201) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0032468 k( 202) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0032468 k( 203) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0032468 k( 204) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0032468 k( 205) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0032468 k( 206) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0032468 k( 207) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0032468 k( 208) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0032468 k( 209) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0032468 k( 210) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0032468 k( 211) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0032468 k( 212) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0032468 k( 213) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032468 k( 214) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032468 k( 215) = ( 0.3266667 0.3266667 0.5000000), wk = 0.0032468 k( 216) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0032468 k( 217) = ( 0.3133333 0.3133333 0.5000000), wk = 0.0032468 k( 218) = ( 0.3066667 0.3066667 0.5000000), wk = 0.0032468 k( 219) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0032468 k( 220) = ( 0.2933333 0.2933333 0.5000000), wk = 0.0032468 k( 221) = ( 0.2866667 0.2866667 0.5000000), wk = 0.0032468 k( 222) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0032468 k( 223) = ( 0.2733333 0.2733333 0.5000000), wk = 0.0032468 k( 224) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0032468 k( 225) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0032468 k( 226) = ( 0.2533333 0.2533333 0.5000000), wk = 0.0032468 k( 227) = ( 0.2466667 0.2466667 0.5000000), wk = 0.0032468 k( 228) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0032468 k( 229) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0032468 k( 230) = ( 0.2266667 0.2266667 0.5000000), wk = 0.0032468 k( 231) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0032468 k( 232) = ( 0.2133333 0.2133333 0.5000000), wk = 0.0032468 k( 233) = ( 0.2066667 0.2066667 0.5000000), wk = 0.0032468 k( 234) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0032468 k( 235) = ( 0.1933333 0.1933333 0.5000000), wk = 0.0032468 k( 236) = ( 0.1866667 0.1866667 0.5000000), wk = 0.0032468 k( 237) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0032468 k( 238) = ( 0.1733333 0.1733333 0.5000000), wk = 0.0032468 k( 239) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0032468 k( 240) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0032468 k( 241) = ( 0.1533333 0.1533333 0.5000000), wk = 0.0032468 k( 242) = ( 0.1466667 0.1466667 0.5000000), wk = 0.0032468 k( 243) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0032468 k( 244) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0032468 k( 245) = ( 0.1266667 0.1266667 0.5000000), wk = 0.0032468 k( 246) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0032468 k( 247) = ( 0.1133333 0.1133333 0.5000000), wk = 0.0032468 k( 248) = ( 0.1066667 0.1066667 0.5000000), wk = 0.0032468 k( 249) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0032468 k( 250) = ( 0.0933333 0.0933333 0.5000000), wk = 0.0032468 k( 251) = ( 0.0866667 0.0866667 0.5000000), wk = 0.0032468 k( 252) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0032468 k( 253) = ( 0.0733333 0.0733333 0.5000000), wk = 0.0032468 k( 254) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0032468 k( 255) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0032468 k( 256) = ( 0.0533333 0.0533333 0.5000000), wk = 0.0032468 k( 257) = ( 0.0466667 0.0466667 0.5000000), wk = 0.0032468 k( 258) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0032468 k( 259) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0032468 k( 260) = ( 0.0266667 0.0266667 0.5000000), wk = 0.0032468 k( 261) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0032468 k( 262) = ( 0.0133333 0.0133333 0.5000000), wk = 0.0032468 k( 263) = ( 0.0066667 0.0066667 0.5000000), wk = 0.0032468 k( 264) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032468 k( 265) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 266) = ( 0.5000000 0.0000000 0.4761905), wk = 0.0032468 k( 267) = ( 0.5000000 0.0000000 0.4523809), wk = 0.0032468 k( 268) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0032468 k( 269) = ( 0.5000000 0.0000000 0.4047619), wk = 0.0032468 k( 270) = ( 0.5000000 0.0000000 0.3809524), wk = 0.0032468 k( 271) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0032468 k( 272) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0032468 k( 273) = ( 0.5000000 0.0000000 0.3095238), wk = 0.0032468 k( 274) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0032468 k( 275) = ( 0.5000000 0.0000000 0.2619048), wk = 0.0032468 k( 276) = ( 0.5000000 0.0000000 0.2380952), wk = 0.0032468 k( 277) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0032468 k( 278) = ( 0.5000000 0.0000000 0.1904762), wk = 0.0032468 k( 279) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0032468 k( 280) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0032468 k( 281) = ( 0.5000000 0.0000000 0.1190476), wk = 0.0032468 k( 282) = ( 0.5000000 0.0000000 0.0952381), wk = 0.0032468 k( 283) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0032468 k( 284) = ( 0.5000000 0.0000000 0.0476191), wk = 0.0032468 k( 285) = ( 0.5000000 0.0000000 0.0238095), wk = 0.0032468 k( 286) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032468 k( 287) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0032468 k( 288) = ( 0.3333333 0.3333333 0.0238095), wk = 0.0032468 k( 289) = ( 0.3333333 0.3333333 0.0476190), wk = 0.0032468 k( 290) = ( 0.3333333 0.3333333 0.0714286), wk = 0.0032468 k( 291) = ( 0.3333333 0.3333333 0.0952381), wk = 0.0032468 k( 292) = ( 0.3333333 0.3333333 0.1190476), wk = 0.0032468 k( 293) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0032468 k( 294) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0032468 k( 295) = ( 0.3333333 0.3333333 0.1904762), wk = 0.0032468 k( 296) = ( 0.3333333 0.3333333 0.2142857), wk = 0.0032468 k( 297) = ( 0.3333333 0.3333333 0.2380952), wk = 0.0032468 k( 298) = ( 0.3333333 0.3333333 0.2619048), wk = 0.0032468 k( 299) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0032468 k( 300) = ( 0.3333333 0.3333333 0.3095238), wk = 0.0032468 k( 301) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032468 k( 302) = ( 0.3333333 0.3333333 0.3571429), wk = 0.0032468 k( 303) = ( 0.3333333 0.3333333 0.3809524), wk = 0.0032468 k( 304) = ( 0.3333333 0.3333333 0.4047619), wk = 0.0032468 k( 305) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0032468 k( 306) = ( 0.3333333 0.3333333 0.4523810), wk = 0.0032468 k( 307) = ( 0.3333333 0.3333333 0.4761905), wk = 0.0032468 k( 308) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032468 Dense grid: 111537 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 772, 36) NL pseudopotentials 0.90 Mb ( 386, 152) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3098) G-vector shells 0.01 Mb ( 1455) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 772, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.17 Mb ( 152, 2, 36) The potential is recalculated from file : ./Li3P.save/charge-density.dat Starting wfc are 76 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.9 secs Computing kpt #: 4 total cpu time spent up to now is 4.7 secs Computing kpt #: 5 total cpu time spent up to now is 5.5 secs Computing kpt #: 6 total cpu time spent up to now is 6.3 secs Computing kpt #: 7 total cpu time spent up to now is 7.1 secs Computing kpt #: 8 total cpu time spent up to now is 7.9 secs Computing kpt #: 9 total cpu time spent up to now is 8.5 secs Computing kpt #: 10 total cpu time spent up to now is 9.2 secs Computing kpt #: 11 total cpu time spent up to now is 10.0 secs Computing kpt #: 12 total cpu time spent up to now is 10.8 secs Computing kpt #: 13 total cpu time spent up to now is 11.5 secs Computing kpt #: 14 total cpu time spent up to now is 12.2 secs Computing kpt #: 15 total cpu time spent up to now is 12.8 secs Computing kpt #: 16 total cpu time spent up to now is 13.4 secs Computing kpt #: 17 total cpu time spent up to now is 14.0 secs Computing kpt #: 18 total cpu time spent up to now is 14.7 secs Computing kpt #: 19 total cpu time spent up to now is 15.3 secs Computing kpt #: 20 total cpu time spent up to now is 15.9 secs Computing kpt #: 21 total cpu time spent up to now is 16.5 secs Computing kpt #: 22 total cpu time spent up to now is 17.1 secs Computing kpt #: 23 total cpu time spent up to now is 17.7 secs Computing kpt #: 24 total cpu time spent up to now is 18.3 secs Computing kpt #: 25 total cpu time spent up to now is 18.9 secs Computing kpt #: 26 total cpu time spent up to now is 19.7 secs Computing kpt #: 27 total cpu time spent up to now is 20.4 secs Computing kpt #: 28 total cpu time spent up to now is 21.0 secs Computing kpt #: 29 total cpu time spent up to now is 21.8 secs Computing kpt #: 30 total cpu time spent up to now is 22.4 secs Computing kpt #: 31 total cpu time spent up to now is 23.1 secs Computing kpt #: 32 total cpu time spent up to now is 23.7 secs Computing kpt #: 33 total cpu time spent up to now is 24.3 secs Computing kpt #: 34 total cpu time spent up to now is 24.9 secs Computing kpt #: 35 total cpu time spent up to now is 25.6 secs Computing kpt #: 36 total cpu time spent up to now is 26.2 secs Computing kpt #: 37 total cpu time spent up to now is 26.8 secs Computing kpt #: 38 total cpu time spent up to now is 27.4 secs Computing kpt #: 39 total cpu time spent up to now is 28.1 secs Computing kpt #: 40 total cpu time spent up to now is 28.7 secs Computing kpt #: 41 total cpu time spent up to now is 29.3 secs Computing kpt #: 42 total cpu time spent up to now is 29.9 secs Computing kpt #: 43 total cpu time spent up to now is 30.5 secs Computing kpt #: 44 total cpu time spent up to now is 31.1 secs Computing kpt #: 45 total cpu time spent up to now is 31.8 secs Computing kpt #: 46 total cpu time spent up to now is 32.3 secs Computing kpt #: 47 total cpu time spent up to now is 33.0 secs Computing kpt #: 48 total cpu time spent up to now is 33.6 secs Computing kpt #: 49 total cpu time spent up to now is 34.2 secs Computing kpt #: 50 total cpu time spent up to now is 34.8 secs Computing kpt #: 51 total cpu time spent up to now is 35.5 secs Computing kpt #: 52 total cpu time spent up to now is 36.1 secs Computing kpt #: 53 total cpu time spent up to now is 36.7 secs Computing kpt #: 54 total cpu time spent up to now is 37.4 secs Computing kpt #: 55 total cpu time spent up to now is 38.0 secs Computing kpt #: 56 total cpu time spent up to now is 38.6 secs Computing kpt #: 57 total cpu time spent up to now is 39.3 secs Computing kpt #: 58 total cpu time spent up to now is 40.0 secs Computing kpt #: 59 total cpu time spent up to now is 40.7 secs Computing kpt #: 60 total cpu time spent up to now is 41.5 secs Computing kpt #: 61 total cpu time spent up to now is 42.2 secs Computing kpt #: 62 total cpu time spent up to now is 43.0 secs Computing kpt #: 63 total cpu time spent up to now is 43.7 secs Computing kpt #: 64 total cpu time spent up to now is 44.5 secs Computing kpt #: 65 total cpu time spent up to now is 45.3 secs Computing kpt #: 66 total cpu time spent up to now is 46.1 secs Computing kpt #: 67 total cpu time spent up to now is 47.0 secs Computing kpt #: 68 total cpu time spent up to now is 48.0 secs Computing kpt #: 69 total cpu time spent up to now is 48.8 secs Computing kpt #: 70 total cpu time spent up to now is 49.6 secs Computing kpt #: 71 total cpu time spent up to now is 50.3 secs Computing kpt #: 72 total cpu time spent up to now is 51.1 secs Computing kpt #: 73 total cpu time spent up to now is 52.4 secs Computing kpt #: 74 total cpu time spent up to now is 53.3 secs Computing kpt #: 75 total cpu time spent up to now is 54.1 secs Computing kpt #: 76 total cpu time spent up to now is 55.0 secs Computing kpt #: 77 total cpu time spent up to now is 55.8 secs Computing kpt #: 78 total cpu time spent up to now is 56.5 secs Computing kpt #: 79 total cpu time spent up to now is 57.3 secs Computing kpt #: 80 total cpu time spent up to now is 58.1 secs Computing kpt #: 81 total cpu time spent up to now is 58.8 secs Computing kpt #: 82 total cpu time spent up to now is 59.6 secs Computing kpt #: 83 total cpu time spent up to now is 60.3 secs Computing kpt #: 84 total cpu time spent up to now is 61.0 secs Computing kpt #: 85 total cpu time spent up to now is 61.7 secs Computing kpt #: 86 total cpu time spent up to now is 62.3 secs Computing kpt #: 87 total cpu time spent up to now is 63.0 secs Computing kpt #: 88 total cpu time spent up to now is 63.8 secs Computing kpt #: 89 total cpu time spent up to now is 64.5 secs Computing kpt #: 90 total cpu time spent up to now is 65.3 secs Computing kpt #: 91 total cpu time spent up to now is 66.1 secs Computing kpt #: 92 total cpu time spent up to now is 66.8 secs Computing kpt #: 93 total cpu time spent up to now is 67.6 secs Computing kpt #: 94 total cpu time spent up to now is 68.4 secs Computing kpt #: 95 total cpu time spent up to now is 69.2 secs Computing kpt #: 96 total cpu time spent up to now is 69.8 secs Computing kpt #: 97 total cpu time spent up to now is 70.5 secs Computing kpt #: 98 total cpu time spent up to now is 71.1 secs Computing kpt #: 99 total cpu time spent up to now is 71.7 secs Computing kpt #: 100 total cpu time spent up to now is 72.4 secs Computing kpt #: 101 total cpu time spent up to now is 73.0 secs Computing kpt #: 102 total cpu time spent up to now is 73.6 secs Computing kpt #: 103 total cpu time spent up to now is 74.3 secs Computing kpt #: 104 total cpu time spent up to now is 74.9 secs Computing kpt #: 105 total cpu time spent up to now is 75.5 secs Computing kpt #: 106 total cpu time spent up to now is 76.1 secs Computing kpt #: 107 total cpu time spent up to now is 76.8 secs Computing kpt #: 108 total cpu time spent up to now is 77.4 secs Computing kpt #: 109 total cpu time spent up to now is 78.1 secs Computing kpt #: 110 total cpu time spent up to now is 78.9 secs Computing kpt #: 111 total cpu time spent up to now is 79.7 secs Computing kpt #: 112 total cpu time spent up to now is 80.4 secs Computing kpt #: 113 total cpu time spent up to now is 81.1 secs Computing kpt #: 114 total cpu time spent up to now is 81.8 secs Computing kpt #: 115 total cpu time spent up to now is 82.6 secs Computing kpt #: 116 total cpu time spent up to now is 83.4 secs Computing kpt #: 117 total cpu time spent up to now is 84.1 secs Computing kpt #: 118 total cpu time spent up to now is 84.9 secs Computing kpt #: 119 total cpu time spent up to now is 85.7 secs Computing kpt #: 120 total cpu time spent up to now is 86.5 secs Computing kpt #: 121 total cpu time spent up to now is 87.2 secs Computing kpt #: 122 total cpu time spent up to now is 87.9 secs Computing kpt #: 123 total cpu time spent up to now is 88.6 secs Computing kpt #: 124 total cpu time spent up to now is 89.2 secs Computing kpt #: 125 total cpu time spent up to now is 89.9 secs Computing kpt #: 126 total cpu time spent up to now is 90.7 secs Computing kpt #: 127 total cpu time spent up to now is 91.4 secs Computing kpt #: 128 total cpu time spent up to now is 92.0 secs Computing kpt #: 129 total cpu time spent up to now is 92.8 secs Computing kpt #: 130 total cpu time spent up to now is 93.6 secs Computing kpt #: 131 total cpu time spent up to now is 94.3 secs Computing kpt #: 132 total cpu time spent up to now is 95.1 secs Computing kpt #: 133 total cpu time spent up to now is 95.9 secs Computing kpt #: 134 total cpu time spent up to now is 96.7 secs Computing kpt #: 135 total cpu time spent up to now is 97.5 secs Computing kpt #: 136 total cpu time spent up to now is 98.3 secs Computing kpt #: 137 total cpu time spent up to now is 99.1 secs Computing kpt #: 138 total cpu time spent up to now is 100.0 secs Computing kpt #: 139 total cpu time spent up to now is 100.8 secs Computing kpt #: 140 total cpu time spent up to now is 101.5 secs Computing kpt #: 141 total cpu time spent up to now is 102.3 secs Computing kpt #: 142 total cpu time spent up to now is 103.1 secs Computing kpt #: 143 total cpu time spent up to now is 103.9 secs Computing kpt #: 144 total cpu time spent up to now is 104.6 secs Computing kpt #: 145 total cpu time spent up to now is 105.4 secs Computing kpt #: 146 total cpu time spent up to now is 106.2 secs Computing kpt #: 147 total cpu time spent up to now is 106.8 secs Computing kpt #: 148 total cpu time spent up to now is 107.5 secs Computing kpt #: 149 total cpu time spent up to now is 108.2 secs Computing kpt #: 150 total cpu time spent up to now is 108.8 secs Computing kpt #: 151 total cpu time spent up to now is 109.5 secs Computing kpt #: 152 total cpu time spent up to now is 110.1 secs Computing kpt #: 153 total cpu time spent up to now is 110.8 secs Computing kpt #: 154 total cpu time spent up to now is 111.5 secs Computing kpt #: 155 total cpu time spent up to now is 112.1 secs Computing kpt #: 156 total cpu time spent up to now is 112.8 secs Computing kpt #: 157 total cpu time spent up to now is 113.4 secs Computing kpt #: 158 total cpu time spent up to now is 114.0 secs Computing kpt #: 159 total cpu time spent up to now is 114.6 secs Computing kpt #: 160 total cpu time spent up to now is 115.3 secs Computing kpt #: 161 total cpu time spent up to now is 115.9 secs Computing kpt #: 162 total cpu time spent up to now is 116.5 secs Computing kpt #: 163 total cpu time spent up to now is 117.1 secs Computing kpt #: 164 total cpu time spent up to now is 117.7 secs Computing kpt #: 165 total cpu time spent up to now is 118.3 secs Computing kpt #: 166 total cpu time spent up to now is 118.9 secs Computing kpt #: 167 total cpu time spent up to now is 119.5 secs Computing kpt #: 168 total cpu time spent up to now is 120.1 secs Computing kpt #: 169 total cpu time spent up to now is 120.7 secs Computing kpt #: 170 total cpu time spent up to now is 121.3 secs Computing kpt #: 171 total cpu time spent up to now is 121.9 secs Computing kpt #: 172 total cpu time spent up to now is 122.5 secs Computing kpt #: 173 total cpu time spent up to now is 123.1 secs Computing kpt #: 174 total cpu time spent up to now is 123.7 secs Computing kpt #: 175 total cpu time spent up to now is 124.3 secs Computing kpt #: 176 total cpu time spent up to now is 124.8 secs Computing kpt #: 177 total cpu time spent up to now is 125.4 secs Computing kpt #: 178 total cpu time spent up to now is 126.0 secs Computing kpt #: 179 total cpu time spent up to now is 126.6 secs Computing kpt #: 180 total cpu time spent up to now is 127.1 secs Computing kpt #: 181 total cpu time spent up to now is 127.7 secs Computing kpt #: 182 total cpu time spent up to now is 128.3 secs Computing kpt #: 183 total cpu time spent up to now is 128.9 secs Computing kpt #: 184 total cpu time spent up to now is 129.4 secs Computing kpt #: 185 total cpu time spent up to now is 130.0 secs Computing kpt #: 186 total cpu time spent up to now is 130.6 secs Computing kpt #: 187 total cpu time spent up to now is 131.1 secs Computing kpt #: 188 total cpu time spent up to now is 131.7 secs Computing kpt #: 189 total cpu time spent up to now is 132.3 secs Computing kpt #: 190 total cpu time spent up to now is 132.9 secs Computing kpt #: 191 total cpu time spent up to now is 133.5 secs Computing kpt #: 192 total cpu time spent up to now is 134.1 secs Computing kpt #: 193 total cpu time spent up to now is 134.7 secs Computing kpt #: 194 total cpu time spent up to now is 135.3 secs Computing kpt #: 195 total cpu time spent up to now is 135.9 secs Computing kpt #: 196 total cpu time spent up to now is 136.6 secs Computing kpt #: 197 total cpu time spent up to now is 137.2 secs Computing kpt #: 198 total cpu time spent up to now is 137.8 secs Computing kpt #: 199 total cpu time spent up to now is 138.4 secs Computing kpt #: 200 total cpu time spent up to now is 139.0 secs Computing kpt #: 201 total cpu time spent up to now is 139.5 secs Computing kpt #: 202 total cpu time spent up to now is 140.1 secs Computing kpt #: 203 total cpu time spent up to now is 140.7 secs Computing kpt #: 204 total cpu time spent up to now is 141.3 secs Computing kpt #: 205 total cpu time spent up to now is 141.8 secs Computing kpt #: 206 total cpu time spent up to now is 142.4 secs Computing kpt #: 207 total cpu time spent up to now is 142.9 secs Computing kpt #: 208 total cpu time spent up to now is 143.5 secs Computing kpt #: 209 total cpu time spent up to now is 144.0 secs Computing kpt #: 210 total cpu time spent up to now is 144.6 secs Computing kpt #: 211 total cpu time spent up to now is 145.1 secs Computing kpt #: 212 total cpu time spent up to now is 145.7 secs Computing kpt #: 213 total cpu time spent up to now is 146.2 secs Computing kpt #: 214 total cpu time spent up to now is 146.8 secs Computing kpt #: 215 total cpu time spent up to now is 147.3 secs Computing kpt #: 216 total cpu time spent up to now is 147.9 secs Computing kpt #: 217 total cpu time spent up to now is 148.4 secs Computing kpt #: 218 total cpu time spent up to now is 149.0 secs Computing kpt #: 219 total cpu time spent up to now is 149.5 secs Computing kpt #: 220 total cpu time spent up to now is 150.1 secs Computing kpt #: 221 total cpu time spent up to now is 150.7 secs Computing kpt #: 222 total cpu time spent up to now is 151.2 secs Computing kpt #: 223 total cpu time spent up to now is 151.8 secs Computing kpt #: 224 total cpu time spent up to now is 152.4 secs Computing kpt #: 225 total cpu time spent up to now is 153.0 secs Computing kpt #: 226 total cpu time spent up to now is 153.6 secs Computing kpt #: 227 total cpu time spent up to now is 154.2 secs Computing kpt #: 228 total cpu time spent up to now is 154.8 secs Computing kpt #: 229 total cpu time spent up to now is 155.4 secs Computing kpt #: 230 total cpu time spent up to now is 156.0 secs Computing kpt #: 231 total cpu time spent up to now is 156.6 secs Computing kpt #: 232 total cpu time spent up to now is 157.2 secs Computing kpt #: 233 total cpu time spent up to now is 157.8 secs Computing kpt #: 234 total cpu time spent up to now is 158.4 secs Computing kpt #: 235 total cpu time spent up to now is 159.1 secs Computing kpt #: 236 total cpu time spent up to now is 159.7 secs Computing kpt #: 237 total cpu time spent up to now is 160.3 secs Computing kpt #: 238 total cpu time spent up to now is 160.9 secs Computing kpt #: 239 total cpu time spent up to now is 161.5 secs Computing kpt #: 240 total cpu time spent up to now is 162.1 secs Computing kpt #: 241 total cpu time spent up to now is 162.7 secs Computing kpt #: 242 total cpu time spent up to now is 163.3 secs Computing kpt #: 243 total cpu time spent up to now is 163.9 secs Computing kpt #: 244 total cpu time spent up to now is 164.5 secs Computing kpt #: 245 total cpu time spent up to now is 165.1 secs Computing kpt #: 246 total cpu time spent up to now is 165.7 secs Computing kpt #: 247 total cpu time spent up to now is 166.3 secs Computing kpt #: 248 total cpu time spent up to now is 167.0 secs Computing kpt #: 249 total cpu time spent up to now is 167.6 secs Computing kpt #: 250 total cpu time spent up to now is 168.2 secs Computing kpt #: 251 total cpu time spent up to now is 168.9 secs Computing kpt #: 252 total cpu time spent up to now is 169.6 secs Computing kpt #: 253 total cpu time spent up to now is 170.2 secs Computing kpt #: 254 total cpu time spent up to now is 170.9 secs Computing kpt #: 255 total cpu time spent up to now is 171.5 secs Computing kpt #: 256 total cpu time spent up to now is 172.2 secs Computing kpt #: 257 total cpu time spent up to now is 172.8 secs Computing kpt #: 258 total cpu time spent up to now is 173.5 secs Computing kpt #: 259 total cpu time spent up to now is 174.2 secs Computing kpt #: 260 total cpu time spent up to now is 174.8 secs Computing kpt #: 261 total cpu time spent up to now is 175.5 secs Computing kpt #: 262 total cpu time spent up to now is 176.1 secs Computing kpt #: 263 total cpu time spent up to now is 176.8 secs Computing kpt #: 264 total cpu time spent up to now is 177.5 secs Computing kpt #: 265 total cpu time spent up to now is 178.1 secs Computing kpt #: 266 total cpu time spent up to now is 178.7 secs Computing kpt #: 267 total cpu time spent up to now is 179.2 secs Computing kpt #: 268 total cpu time spent up to now is 179.8 secs Computing kpt #: 269 total cpu time spent up to now is 180.4 secs Computing kpt #: 270 total cpu time spent up to now is 181.0 secs Computing kpt #: 271 total cpu time spent up to now is 181.6 secs Computing kpt #: 272 total cpu time spent up to now is 182.2 secs Computing kpt #: 273 total cpu time spent up to now is 183.0 secs Computing kpt #: 274 total cpu time spent up to now is 183.7 secs Computing kpt #: 275 total cpu time spent up to now is 184.3 secs Computing kpt #: 276 total cpu time spent up to now is 184.9 secs Computing kpt #: 277 total cpu time spent up to now is 185.5 secs Computing kpt #: 278 total cpu time spent up to now is 186.1 secs Computing kpt #: 279 total cpu time spent up to now is 186.8 secs Computing kpt #: 280 total cpu time spent up to now is 187.3 secs Computing kpt #: 281 total cpu time spent up to now is 187.9 secs Computing kpt #: 282 total cpu time spent up to now is 188.5 secs Computing kpt #: 283 total cpu time spent up to now is 189.1 secs Computing kpt #: 284 total cpu time spent up to now is 189.7 secs Computing kpt #: 285 total cpu time spent up to now is 190.3 secs Computing kpt #: 286 total cpu time spent up to now is 191.0 secs Computing kpt #: 287 total cpu time spent up to now is 191.7 secs Computing kpt #: 288 total cpu time spent up to now is 192.5 secs Computing kpt #: 289 total cpu time spent up to now is 193.2 secs Computing kpt #: 290 total cpu time spent up to now is 193.9 secs Computing kpt #: 291 total cpu time spent up to now is 194.5 secs Computing kpt #: 292 total cpu time spent up to now is 195.1 secs Computing kpt #: 293 total cpu time spent up to now is 195.7 secs Computing kpt #: 294 total cpu time spent up to now is 196.2 secs Computing kpt #: 295 total cpu time spent up to now is 196.8 secs Computing kpt #: 296 total cpu time spent up to now is 197.4 secs Computing kpt #: 297 total cpu time spent up to now is 198.0 secs Computing kpt #: 298 total cpu time spent up to now is 198.5 secs Computing kpt #: 299 total cpu time spent up to now is 199.1 secs Computing kpt #: 300 total cpu time spent up to now is 199.6 secs Computing kpt #: 301 total cpu time spent up to now is 200.2 secs Computing kpt #: 302 total cpu time spent up to now is 200.7 secs Computing kpt #: 303 total cpu time spent up to now is 201.3 secs Computing kpt #: 304 total cpu time spent up to now is 201.9 secs Computing kpt #: 305 total cpu time spent up to now is 202.4 secs Computing kpt #: 306 total cpu time spent up to now is 202.9 secs Computing kpt #: 307 total cpu time spent up to now is 203.5 secs Computing kpt #: 308 total cpu time spent up to now is 204.0 secs ethr = 3.57E-08, avg # of iterations = 18.6 total cpu time spent up to now is 204.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 13949 PWs) bands (ev): -42.2660 -42.2660 -42.2404 -42.2404 -42.2363 -42.2363 -42.2111 -42.2111 -41.8842 -41.8842 -41.8840 -41.8840 -6.0728 -6.0728 -5.6900 -5.6900 -0.0923 -0.0923 2.6460 2.6460 2.7920 2.7920 2.8229 2.8229 3.2018 3.2018 3.2350 3.2350 5.5940 5.5940 7.0890 7.0890 7.1530 7.1530 7.1542 7.1542 k = 0.0116 0.0067-0.0000 ( 13917 PWs) bands (ev): -42.2660 -42.2660 -42.2404 -42.2404 -42.2363 -42.2363 -42.2111 -42.2111 -41.8842 -41.8842 -41.8840 -41.8840 -6.0723 -6.0723 -5.6896 -5.6896 -0.0913 -0.0913 2.6459 2.6459 2.7872 2.7872 2.8180 2.8180 3.1985 3.1985 3.2318 3.2318 5.5975 5.5975 7.0622 7.0622 7.1575 7.1575 7.1858 7.1858 k = 0.0233 0.0134-0.0000 ( 13913 PWs) bands (ev): -42.2659 -42.2659 -42.2404 -42.2404 -42.2363 -42.2363 -42.2111 -42.2111 -41.8842 -41.8842 -41.8840 -41.8840 -6.0707 -6.0707 -5.6885 -5.6885 -0.0884 -0.0884 2.6454 2.6454 2.7723 2.7723 2.8043 2.8043 3.1866 3.1866 3.2246 3.2246 5.6078 5.6078 7.0231 7.0231 7.1691 7.1691 7.2391 7.2391 k = 0.0349 0.0201-0.0000 ( 13925 PWs) bands (ev): -42.2659 -42.2659 -42.2403 -42.2403 -42.2363 -42.2363 -42.2112 -42.2112 -41.8842 -41.8842 -41.8840 -41.8840 -6.0679 -6.0679 -5.6866 -5.6866 -0.0835 -0.0835 2.6445 2.6445 2.7458 2.7458 2.7841 2.7841 3.1627 3.1627 3.2168 3.2168 5.6239 5.6239 6.9888 6.9888 7.1885 7.1885 7.2892 7.2892 k = 0.0465 0.0269-0.0000 ( 13919 PWs) bands (ev): -42.2658 -42.2658 -42.2402 -42.2402 -42.2364 -42.2364 -42.2112 -42.2112 -41.8842 -41.8842 -41.8840 -41.8840 -6.0641 -6.0641 -5.6839 -5.6839 -0.0767 -0.0767 2.6433 2.6433 2.7069 2.7069 2.7593 2.7593 3.1270 3.1270 3.2091 3.2091 5.6449 5.6449 6.9614 6.9614 7.2160 7.2160 7.3214 7.3214 k = 0.0581 0.0336-0.0000 ( 13917 PWs) bands (ev): -42.2657 -42.2657 -42.2402 -42.2402 -42.2364 -42.2364 -42.2113 -42.2113 -41.8842 -41.8842 -41.8840 -41.8840 -6.0593 -6.0593 -5.6804 -5.6804 -0.0678 -0.0678 2.6411 2.6411 2.6571 2.6571 2.7304 2.7304 3.0811 3.0811 3.2003 3.2003 5.6693 5.6693 6.9413 6.9413 7.2515 7.2515 7.3329 7.3329 k = 0.0698 0.0403-0.0000 ( 13907 PWs) bands (ev): -42.2656 -42.2656 -42.2401 -42.2401 -42.2365 -42.2365 -42.2114 -42.2114 -41.8842 -41.8842 -41.8840 -41.8840 -6.0533 -6.0533 -5.6763 -5.6763 -0.0571 -0.0571 2.5955 2.5955 2.6401 2.6401 2.6979 2.6979 3.0268 3.0268 3.1895 3.1895 5.6956 5.6956 6.9284 6.9284 7.2953 7.2953 7.3345 7.3345 k = 0.0814 0.0470-0.0000 ( 13905 PWs) bands (ev): -42.2655 -42.2655 -42.2399 -42.2399 -42.2366 -42.2366 -42.2115 -42.2115 -41.8842 -41.8842 -41.8840 -41.8840 -6.0464 -6.0464 -5.6714 -5.6714 -0.0444 -0.0444 2.5266 2.5266 2.6369 2.6369 2.6625 2.6625 2.9654 2.9654 3.1765 3.1765 5.7225 5.7225 6.9227 6.9227 7.3334 7.3334 7.3473 7.3473 k = 0.0930 0.0537-0.0000 ( 13913 PWs) bands (ev): -42.2653 -42.2653 -42.2398 -42.2398 -42.2367 -42.2367 -42.2116 -42.2116 -41.8842 -41.8842 -41.8840 -41.8840 -6.0384 -6.0384 -5.6659 -5.6659 -0.0297 -0.0297 2.4503 2.4503 2.6200 2.6200 2.6373 2.6373 2.8979 2.8979 3.1610 3.1610 5.7489 5.7489 6.9235 6.9235 7.3326 7.3326 7.4075 7.4075 k = 0.1047 0.0604-0.0000 ( 13907 PWs) bands (ev): -42.2651 -42.2651 -42.2397 -42.2397 -42.2368 -42.2368 -42.2118 -42.2118 -41.8843 -41.8843 -41.8840 -41.8840 -6.0294 -6.0294 -5.6596 -5.6596 -0.0132 -0.0132 2.3679 2.3679 2.5798 2.5798 2.6323 2.6323 2.8255 2.8255 3.1429 3.1429 5.7739 5.7739 6.9304 6.9304 7.3332 7.3332 7.4758 7.4758 k = 0.1163 0.0671-0.0000 ( 13909 PWs) bands (ev): -42.2649 -42.2649 -42.2395 -42.2395 -42.2369 -42.2369 -42.2119 -42.2119 -41.8843 -41.8843 -41.8841 -41.8841 -6.0194 -6.0194 -5.6528 -5.6528 0.0053 0.0053 2.2805 2.2805 2.5364 2.5364 2.6277 2.6277 2.7491 2.7491 3.1225 3.1225 5.7970 5.7970 6.9425 6.9425 7.3355 7.3355 7.5520 7.5520 k = 0.1279 0.0738-0.0000 ( 13917 PWs) bands (ev): -42.2647 -42.2647 -42.2393 -42.2393 -42.2371 -42.2371 -42.2121 -42.2121 -41.8843 -41.8843 -41.8841 -41.8841 -6.0085 -6.0085 -5.6453 -5.6453 0.0258 0.0258 2.1892 2.1892 2.4912 2.4912 2.6210 2.6210 2.6708 2.6708 3.0997 3.0997 5.8178 5.8178 6.9590 6.9590 7.3400 7.3400 7.6360 7.6360 k = 0.1395 0.0806-0.0000 ( 13927 PWs) bands (ev): -42.2645 -42.2645 -42.2391 -42.2391 -42.2372 -42.2372 -42.2123 -42.2123 -41.8844 -41.8844 -41.8841 -41.8841 -5.9967 -5.9967 -5.6373 -5.6373 0.0481 0.0481 2.0948 2.0948 2.4448 2.4448 2.5807 2.5807 2.6227 2.6227 3.0749 3.0749 5.8362 5.8362 6.9793 6.9793 7.3466 7.3466 7.6855 7.6855 k = 0.1512 0.0873-0.0000 ( 13923 PWs) bands (ev): -42.2643 -42.2643 -42.2389 -42.2389 -42.2374 -42.2374 -42.2125 -42.2125 -41.8844 -41.8844 -41.8841 -41.8841 -5.9840 -5.9840 -5.6288 -5.6288 0.0723 0.0723 1.9983 1.9983 2.3974 2.3974 2.4985 2.4985 2.6139 2.6139 3.0482 3.0482 5.8525 5.8525 7.0022 7.0022 7.3554 7.3554 7.5424 7.5424 k = 0.1628 0.0940-0.0000 ( 13929 PWs) bands (ev): -42.2640 -42.2640 -42.2387 -42.2387 -42.2376 -42.2376 -42.2127 -42.2127 -41.8844 -41.8844 -41.8841 -41.8841 -5.9704 -5.9704 -5.6198 -5.6198 0.0984 0.0984 1.9004 1.9004 2.3491 2.3491 2.4131 2.4131 2.6062 2.6062 3.0199 3.0199 5.8668 5.8668 7.0271 7.0271 7.3667 7.3667 7.4012 7.4012 k = 0.1744 0.1007-0.0000 ( 13931 PWs) bands (ev): -42.2637 -42.2637 -42.2384 -42.2384 -42.2378 -42.2378 -42.2129 -42.2129 -41.8844 -41.8844 -41.8842 -41.8842 -5.9560 -5.9560 -5.6104 -5.6104 0.1264 0.1264 1.8017 1.8017 2.2982 2.2982 2.3288 2.3288 2.5978 2.5978 2.9903 2.9903 5.8794 5.8794 7.0530 7.0530 7.2622 7.2622 7.3806 7.3806 k = 0.1860 0.1074-0.0000 ( 13936 PWs) bands (ev): -42.2634 -42.2634 -42.2382 -42.2382 -42.2380 -42.2380 -42.2132 -42.2132 -41.8845 -41.8845 -41.8842 -41.8842 -5.9409 -5.9409 -5.6006 -5.6006 0.1562 0.1562 1.7028 1.7028 2.2299 2.2299 2.2615 2.2615 2.5882 2.5882 2.9597 2.9597 5.8905 5.8905 7.0794 7.0794 7.1263 7.1263 7.3971 7.3971 k = 0.1977 0.1141-0.0000 ( 13938 PWs) bands (ev): -42.2631 -42.2631 -42.2382 -42.2382 -42.2379 -42.2379 -42.2134 -42.2134 -41.8845 -41.8845 -41.8842 -41.8842 -5.9251 -5.9251 -5.5904 -5.5904 0.1878 0.1878 1.6042 1.6042 2.1447 2.1447 2.2113 2.2113 2.5775 2.5775 2.9283 2.9283 5.9005 5.9005 6.9935 6.9935 7.1055 7.1055 7.4163 7.4163 k = 0.2093 0.1208-0.0000 ( 13936 PWs) bands (ev): -42.2628 -42.2628 -42.2385 -42.2385 -42.2376 -42.2376 -42.2137 -42.2137 -41.8845 -41.8845 -41.8843 -41.8843 -5.9086 -5.9086 -5.5800 -5.5800 0.2213 0.2213 1.5064 1.5064 2.0577 2.0577 2.1640 2.1640 2.5654 2.5654 2.8963 2.8963 5.9095 5.9095 6.8643 6.8643 7.1308 7.1308 7.4385 7.4385 k = 0.2209 0.1276-0.0000 ( 13940 PWs) bands (ev): -42.2624 -42.2624 -42.2387 -42.2387 -42.2373 -42.2373 -42.2140 -42.2140 -41.8846 -41.8846 -41.8843 -41.8843 -5.8915 -5.8915 -5.5695 -5.5695 0.2565 0.2565 1.4098 1.4098 1.9708 1.9708 2.1179 2.1179 2.5517 2.5517 2.8641 2.8641 5.9178 5.9178 6.7389 6.7389 7.1549 7.1549 7.4636 7.4636 k = 0.2326 0.1343-0.0000 ( 13942 PWs) bands (ev): -42.2621 -42.2621 -42.2390 -42.2390 -42.2370 -42.2370 -42.2143 -42.2143 -41.8846 -41.8846 -41.8843 -41.8843 -5.8739 -5.8739 -5.5587 -5.5587 0.2935 0.2935 1.3148 1.3148 1.8850 1.8850 2.0728 2.0728 2.5364 2.5364 2.8317 2.8317 5.9256 5.9256 6.6177 6.6177 7.1775 7.1775 7.4914 7.4914 k = 0.2442 0.1410-0.0000 ( 13956 PWs) bands (ev): -42.2617 -42.2617 -42.2392 -42.2392 -42.2367 -42.2367 -42.2146 -42.2146 -41.8846 -41.8846 -41.8843 -41.8843 -5.8558 -5.8558 -5.5480 -5.5480 0.3322 0.3322 1.2217 1.2217 1.8004 1.8004 2.0290 2.0290 2.5193 2.5193 2.7996 2.7996 5.9330 5.9330 6.5008 6.5008 7.1986 7.1986 7.5220 7.5220 k = 0.2558 0.1477-0.0000 ( 13968 PWs) bands (ev): -42.2613 -42.2613 -42.2395 -42.2395 -42.2364 -42.2364 -42.2149 -42.2149 -41.8847 -41.8847 -41.8844 -41.8844 -5.8373 -5.8373 -5.5372 -5.5372 0.3726 0.3726 1.1307 1.1307 1.7175 1.7175 1.9864 1.9864 2.5002 2.5002 2.7677 2.7677 5.9402 5.9402 6.3884 6.3884 7.2182 7.2182 7.5549 7.5549 k = 0.2674 0.1544-0.0000 ( 13948 PWs) bands (ev): -42.2609 -42.2609 -42.2398 -42.2398 -42.2361 -42.2361 -42.2152 -42.2152 -41.8847 -41.8847 -41.8844 -41.8844 -5.8185 -5.8185 -5.5265 -5.5265 0.4147 0.4147 1.0423 1.0423 1.6366 1.6366 1.9452 1.9452 2.4792 2.4792 2.7364 2.7364 5.9471 5.9471 6.2809 6.2809 7.2362 7.2362 7.5900 7.5900 k = 0.2791 0.1611-0.0000 ( 13932 PWs) bands (ev): -42.2606 -42.2606 -42.2401 -42.2401 -42.2357 -42.2357 -42.2155 -42.2155 -41.8847 -41.8847 -41.8844 -41.8844 -5.7994 -5.7994 -5.5160 -5.5160 0.4583 0.4583 0.9565 0.9565 1.5580 1.5580 1.9055 1.9055 2.4559 2.4559 2.7058 2.7058 5.9539 5.9539 6.1783 6.1783 7.2529 7.2529 7.6269 7.6269 k = 0.2907 0.1678-0.0000 ( 13932 PWs) bands (ev): -42.2602 -42.2602 -42.2404 -42.2404 -42.2354 -42.2354 -42.2159 -42.2159 -41.8848 -41.8848 -41.8844 -41.8844 -5.7802 -5.7802 -5.5057 -5.5057 0.5035 0.5035 0.8738 0.8738 1.4819 1.4819 1.8674 1.8674 2.4304 2.4304 2.6760 2.6760 5.9606 5.9606 6.0809 6.0809 7.2684 7.2684 7.5756 7.5756 k = 0.3023 0.1745-0.0000 ( 13930 PWs) bands (ev): -42.2597 -42.2597 -42.2407 -42.2407 -42.2350 -42.2350 -42.2162 -42.2162 -41.8848 -41.8848 -41.8845 -41.8845 -5.7609 -5.7609 -5.4957 -5.4957 0.5502 0.5502 0.7942 0.7942 1.4085 1.4085 1.8310 1.8310 2.4026 2.4026 2.6471 2.6471 5.9671 5.9671 5.9888 5.9888 7.2828 7.2828 7.5288 7.5288 k = 0.3140 0.1813-0.0000 ( 13934 PWs) bands (ev): -42.2593 -42.2593 -42.2410 -42.2410 -42.2346 -42.2346 -42.2166 -42.2166 -41.8848 -41.8848 -41.8845 -41.8845 -5.7416 -5.7416 -5.4862 -5.4862 0.5983 0.5983 0.7182 0.7182 1.3380 1.3380 1.7962 1.7962 2.3724 2.3724 2.6194 2.6194 5.9018 5.9018 5.9738 5.9738 7.2961 7.2961 7.4845 7.4845 k = 0.3256 0.1880-0.0000 ( 13934 PWs) bands (ev): -42.2589 -42.2589 -42.2413 -42.2413 -42.2343 -42.2343 -42.2169 -42.2169 -41.8849 -41.8849 -41.8845 -41.8845 -5.7224 -5.7224 -5.4770 -5.4770 0.6407 0.6407 0.6527 0.6527 1.2708 1.2708 1.7633 1.7633 2.3397 2.3397 2.5928 2.5928 5.8205 5.8205 5.9802 5.9802 7.3085 7.3085 7.4427 7.4427 k = 0.3372 0.1947-0.0000 ( 13922 PWs) bands (ev): -42.2585 -42.2585 -42.2416 -42.2416 -42.2339 -42.2339 -42.2173 -42.2173 -41.8849 -41.8849 -41.8845 -41.8845 -5.7034 -5.7034 -5.4685 -5.4685 0.5762 0.5762 0.6992 0.6992 1.2069 1.2069 1.7323 1.7323 2.3046 2.3046 2.5676 2.5676 5.7447 5.7447 5.9865 5.9865 7.3201 7.3201 7.4035 7.4035 k = 0.3488 0.2014-0.0000 ( 13910 PWs) bands (ev): -42.2581 -42.2581 -42.2420 -42.2420 -42.2335 -42.2335 -42.2176 -42.2176 -41.8849 -41.8849 -41.8845 -41.8845 -5.6848 -5.6848 -5.4605 -5.4605 0.5115 0.5115 0.7511 0.7511 1.1465 1.1465 1.7032 1.7032 2.2671 2.2671 2.5437 2.5437 5.6745 5.6745 5.9927 5.9927 7.3308 7.3308 7.3669 7.3669 k = 0.3605 0.2081-0.0000 ( 13908 PWs) bands (ev): -42.2577 -42.2577 -42.2423 -42.2423 -42.2332 -42.2332 -42.2179 -42.2179 -41.8850 -41.8850 -41.8846 -41.8846 -5.6665 -5.6665 -5.4532 -5.4532 0.4508 0.4508 0.8041 0.8041 1.0899 1.0899 1.6761 1.6761 2.2272 2.2272 2.5213 2.5213 5.6099 5.6099 5.9987 5.9987 7.3329 7.3329 7.3406 7.3406 k = 0.3721 0.2148-0.0000 ( 13926 PWs) bands (ev): -42.2573 -42.2573 -42.2426 -42.2426 -42.2328 -42.2328 -42.2183 -42.2183 -41.8850 -41.8850 -41.8846 -41.8846 -5.6489 -5.6489 -5.4466 -5.4466 0.3943 0.3943 0.8580 0.8580 1.0373 1.0373 1.6510 1.6510 2.1851 2.1851 2.5005 2.5005 5.5509 5.5509 6.0044 6.0044 7.3015 7.3015 7.3498 7.3498 k = 0.3837 0.2215-0.0000 ( 13934 PWs) bands (ev): -42.2569 -42.2569 -42.2429 -42.2429 -42.2325 -42.2325 -42.2186 -42.2186 -41.8850 -41.8850 -41.8846 -41.8846 -5.6319 -5.6319 -5.4408 -5.4408 0.3423 0.3423 0.9123 0.9123 0.9891 0.9891 1.6279 1.6279 2.1410 2.1410 2.4812 2.4812 5.4974 5.4974 6.0099 6.0099 7.2728 7.2728 7.3581 7.3581 k = 0.3953 0.2283-0.0000 ( 13926 PWs) bands (ev): -42.2566 -42.2566 -42.2432 -42.2432 -42.2322 -42.2322 -42.2190 -42.2190 -41.8850 -41.8850 -41.8846 -41.8846 -5.6157 -5.6157 -5.4358 -5.4358 0.2947 0.2947 0.9415 0.9415 0.9707 0.9707 1.6070 1.6070 2.0950 2.0950 2.4637 2.4637 5.4494 5.4494 6.0151 6.0151 7.2468 7.2468 7.3656 7.3656 k = 0.4070 0.2350-0.0000 ( 13938 PWs) bands (ev): -42.2562 -42.2562 -42.2435 -42.2435 -42.2318 -42.2318 -42.2193 -42.2193 -41.8851 -41.8851 -41.8846 -41.8846 -5.6005 -5.6005 -5.4316 -5.4316 0.2519 0.2519 0.9030 0.9030 1.0247 1.0247 1.5882 1.5882 2.0475 2.0475 2.4479 2.4479 5.4068 5.4068 6.0198 6.0198 7.2235 7.2235 7.3724 7.3724 k = 0.4186 0.2417-0.0000 ( 13946 PWs) bands (ev): -42.2559 -42.2559 -42.2438 -42.2438 -42.2315 -42.2315 -42.2196 -42.2196 -41.8851 -41.8851 -41.8847 -41.8847 -5.5864 -5.5864 -5.4282 -5.4282 0.2138 0.2138 0.8675 0.8675 1.0801 1.0801 1.5715 1.5715 1.9988 1.9988 2.4338 2.4338 5.3695 5.3695 6.0241 6.0241 7.2029 7.2029 7.3784 7.3784 k = 0.4302 0.2484-0.0000 ( 13946 PWs) bands (ev): -42.2556 -42.2556 -42.2440 -42.2440 -42.2313 -42.2313 -42.2198 -42.2198 -41.8851 -41.8851 -41.8847 -41.8847 -5.5735 -5.5735 -5.4256 -5.4256 0.1805 0.1805 0.8363 0.8363 1.1351 1.1351 1.5571 1.5571 1.9496 1.9496 2.4215 2.4215 5.3374 5.3374 6.0280 6.0280 7.1850 7.1850 7.3836 7.3836 k = 0.4419 0.2551-0.0000 ( 13952 PWs) bands (ev): -42.2553 -42.2553 -42.2443 -42.2443 -42.2310 -42.2310 -42.2201 -42.2201 -41.8851 -41.8851 -41.8847 -41.8847 -5.5621 -5.5621 -5.4237 -5.4237 0.1523 0.1523 0.8098 0.8098 1.1888 1.1888 1.5448 1.5448 1.9006 1.9006 2.4111 2.4111 5.3105 5.3105 6.0313 6.0313 7.1699 7.1699 7.3880 7.3880 k = 0.4535 0.2618-0.0000 ( 13950 PWs) bands (ev): -42.2551 -42.2551 -42.2445 -42.2445 -42.2308 -42.2308 -42.2203 -42.2203 -41.8851 -41.8851 -41.8847 -41.8847 -5.5523 -5.5523 -5.4224 -5.4224 0.1290 0.1290 0.7879 0.7879 1.2402 1.2402 1.5348 1.5348 1.8530 1.8530 2.4025 2.4025 5.2886 5.2886 6.0341 6.0341 7.1575 7.1575 7.3916 7.3916 k = 0.4651 0.2685-0.0000 ( 13940 PWs) bands (ev): -42.2549 -42.2549 -42.2446 -42.2446 -42.2306 -42.2306 -42.2205 -42.2205 -41.8851 -41.8851 -41.8847 -41.8847 -5.5444 -5.5444 -5.4217 -5.4217 0.1109 0.1109 0.7709 0.7709 1.2874 1.2874 1.5271 1.5271 1.8086 1.8086 2.3959 2.3959 5.2716 5.2716 6.0363 6.0363 7.1478 7.1478 7.3944 7.3944 k = 0.4767 0.2752-0.0000 ( 13940 PWs) bands (ev): -42.2548 -42.2548 -42.2448 -42.2448 -42.2305 -42.2305 -42.2206 -42.2206 -41.8851 -41.8851 -41.8847 -41.8847 -5.5386 -5.5386 -5.4212 -5.4212 0.0979 0.0979 0.7587 0.7587 1.3272 1.3272 1.5216 1.5216 1.7707 1.7707 2.3911 2.3911 5.2596 5.2596 6.0379 6.0379 7.1409 7.1409 7.3965 7.3965 k = 0.4884 0.2820-0.0000 ( 13944 PWs) bands (ev): -42.2547 -42.2547 -42.2448 -42.2448 -42.2304 -42.2304 -42.2207 -42.2207 -41.8851 -41.8851 -41.8847 -41.8847 -5.5350 -5.5350 -5.4211 -5.4211 0.0901 0.0901 0.7513 0.7513 1.3550 1.3550 1.5184 1.5184 1.7439 1.7439 2.3882 2.3882 5.2524 5.2524 6.0389 6.0389 7.1368 7.1368 7.3977 7.3977 k = 0.5000 0.2887-0.0000 ( 13946 PWs) bands (ev): -42.2547 -42.2547 -42.2449 -42.2449 -42.2304 -42.2304 -42.2207 -42.2207 -41.8851 -41.8851 -41.8847 -41.8847 -5.5338 -5.5338 -5.4210 -5.4210 0.0875 0.0875 0.7488 0.7488 1.3652 1.3652 1.5174 1.5174 1.7341 1.7341 2.3872 2.3872 5.2500 5.2500 6.0392 6.0392 7.1354 7.1354 7.3981 7.3981 k = 0.5000 0.2887-0.0000 ( 13946 PWs) bands (ev): -42.2547 -42.2547 -42.2449 -42.2449 -42.2304 -42.2304 -42.2207 -42.2207 -41.8851 -41.8851 -41.8847 -41.8847 -5.5338 -5.5338 -5.4210 -5.4210 0.0875 0.0875 0.7488 0.7488 1.3652 1.3652 1.5174 1.5174 1.7341 1.7341 2.3872 2.3872 5.2500 5.2500 6.0392 6.0392 7.1354 7.1354 7.3981 7.3981 k = 0.4933 0.3002-0.0000 ( 13942 PWs) bands (ev): -42.2546 -42.2546 -42.2449 -42.2449 -42.2304 -42.2304 -42.2207 -42.2207 -41.8851 -41.8851 -41.8847 -41.8847 -5.5335 -5.5335 -5.4209 -5.4209 0.0882 0.0882 0.7488 0.7488 1.3659 1.3659 1.5138 1.5138 1.7347 1.7347 2.3845 2.3845 5.2423 5.2423 6.0461 6.0461 7.1436 7.1436 7.4043 7.4043 k = 0.4867 0.3118-0.0000 ( 13950 PWs) bands (ev): -42.2546 -42.2546 -42.2449 -42.2449 -42.2304 -42.2304 -42.2207 -42.2207 -41.8851 -41.8851 -41.8847 -41.8847 -5.5326 -5.5326 -5.4205 -5.4205 0.0903 0.0903 0.7488 0.7488 1.3679 1.3679 1.5032 1.5032 1.7367 1.7367 2.3762 2.3762 5.2199 5.2199 6.0665 6.0665 7.1676 7.1676 7.4227 7.4227 k = 0.4800 0.3233-0.0000 ( 13960 PWs) bands (ev): -42.2546 -42.2546 -42.2449 -42.2449 -42.2303 -42.2303 -42.2208 -42.2208 -41.8851 -41.8851 -41.8847 -41.8847 -5.5312 -5.5312 -5.4199 -5.4199 0.0939 0.0939 0.7487 0.7487 1.3711 1.3711 1.4858 1.4858 1.7399 1.7399 2.3626 2.3626 5.1839 5.1839 6.1003 6.1003 7.2063 7.2063 7.4533 7.4533 k = 0.4733 0.3349-0.0000 ( 13952 PWs) bands (ev): -42.2545 -42.2545 -42.2450 -42.2450 -42.2303 -42.2303 -42.2208 -42.2208 -41.8851 -41.8851 -41.8847 -41.8847 -5.5293 -5.5293 -5.4190 -5.4190 0.0989 0.0989 0.7485 0.7485 1.3756 1.3756 1.4622 1.4622 1.7444 1.7444 2.3441 2.3441 5.1360 5.1360 6.1470 6.1470 7.2578 7.2578 7.4956 7.4956 k = 0.4667 0.3464-0.0000 ( 13960 PWs) bands (ev): -42.2544 -42.2544 -42.2451 -42.2451 -42.2302 -42.2302 -42.2209 -42.2209 -41.8851 -41.8851 -41.8847 -41.8847 -5.5268 -5.5268 -5.4180 -5.4180 0.1053 0.1053 0.7483 0.7483 1.3808 1.3808 1.4332 1.4332 1.7500 1.7500 2.3210 2.3210 5.0784 5.0784 6.2061 6.2061 7.3202 7.3202 7.5491 7.5491 k = 0.4600 0.3580-0.0000 ( 13948 PWs) bands (ev): -42.2543 -42.2543 -42.2451 -42.2451 -42.2301 -42.2301 -42.2210 -42.2210 -41.8851 -41.8851 -41.8847 -41.8847 -5.5237 -5.5237 -5.4167 -5.4167 0.1131 0.1131 0.7478 0.7478 1.3822 1.3822 1.4040 1.4040 1.7567 1.7567 2.2939 2.2939 5.0130 5.0130 6.2769 6.2769 7.3914 7.3914 7.6133 7.6133 k = 0.4533 0.3695-0.0000 ( 13945 PWs) bands (ev): -42.2542 -42.2542 -42.2452 -42.2452 -42.2300 -42.2300 -42.2211 -42.2211 -41.8851 -41.8851 -41.8847 -41.8847 -5.5202 -5.5202 -5.4153 -5.4153 0.1224 0.1224 0.7472 0.7472 1.3534 1.3534 1.4018 1.4018 1.7644 1.7644 2.2633 2.2633 4.9417 4.9417 6.3587 6.3587 7.4697 7.4697 7.6874 7.6874 k = 0.4467 0.3811-0.0000 ( 13939 PWs) bands (ev): -42.2541 -42.2541 -42.2454 -42.2454 -42.2299 -42.2299 -42.2212 -42.2212 -41.8851 -41.8851 -41.8847 -41.8847 -5.5162 -5.5162 -5.4137 -5.4137 0.1330 0.1330 0.7462 0.7462 1.3108 1.3108 1.4106 1.4106 1.7729 1.7729 2.2299 2.2299 4.8663 4.8663 6.4507 6.4507 7.5532 7.5532 7.7705 7.7705 k = 0.4400 0.3926-0.0000 ( 13933 PWs) bands (ev): -42.2539 -42.2539 -42.2455 -42.2455 -42.2297 -42.2297 -42.2213 -42.2213 -41.8852 -41.8852 -41.8847 -41.8847 -5.5118 -5.5118 -5.4121 -5.4121 0.1451 0.1451 0.7449 0.7449 1.2642 1.2642 1.4216 1.4216 1.7821 1.7821 2.1943 2.1943 4.7881 4.7881 6.5521 6.5521 7.6407 7.6407 7.8615 7.8615 k = 0.4333 0.4041-0.0000 ( 13933 PWs) bands (ev): -42.2537 -42.2537 -42.2457 -42.2457 -42.2296 -42.2296 -42.2215 -42.2215 -41.8852 -41.8852 -41.8847 -41.8847 -5.5069 -5.5069 -5.4104 -5.4104 0.1585 0.1585 0.7432 0.7432 1.2149 1.2149 1.4341 1.4341 1.7917 1.7917 2.1572 2.1572 4.7084 4.7084 6.6621 6.6621 7.7309 7.7309 7.9586 7.9586 k = 0.4267 0.4157-0.0000 ( 13945 PWs) bands (ev): -42.2536 -42.2536 -42.2458 -42.2458 -42.2294 -42.2294 -42.2217 -42.2217 -41.8852 -41.8852 -41.8848 -41.8848 -5.5017 -5.5017 -5.4087 -5.4087 0.1734 0.1734 0.7409 0.7409 1.1637 1.1637 1.4480 1.4480 1.8016 1.8016 2.1194 2.1194 4.6284 4.6284 6.7798 6.7798 7.8228 7.8228 8.0592 8.0592 k = 0.4200 0.4272-0.0000 ( 13949 PWs) bands (ev): -42.2534 -42.2534 -42.2460 -42.2460 -42.2292 -42.2292 -42.2219 -42.2219 -41.8852 -41.8852 -41.8848 -41.8848 -5.4962 -5.4962 -5.4071 -5.4071 0.1896 0.1896 0.7380 0.7380 1.1113 1.1113 1.4632 1.4632 1.8114 1.8114 2.0813 2.0813 4.5491 4.5491 6.9044 6.9044 7.9155 7.9155 8.1584 8.1584 k = 0.4133 0.4388-0.0000 ( 13953 PWs) bands (ev): -42.2531 -42.2531 -42.2462 -42.2462 -42.2290 -42.2290 -42.2221 -42.2221 -41.8852 -41.8852 -41.8848 -41.8848 -5.4903 -5.4903 -5.4056 -5.4056 0.2071 0.2071 0.7344 0.7344 1.0584 1.0584 1.4796 1.4796 1.8209 1.8209 2.0438 2.0438 4.4713 4.4713 7.0351 7.0351 8.0084 8.0084 8.2476 8.2476 k = 0.4067 0.4503-0.0000 ( 13955 PWs) bands (ev): -42.2529 -42.2529 -42.2464 -42.2464 -42.2288 -42.2288 -42.2223 -42.2223 -41.8852 -41.8852 -41.8848 -41.8848 -5.4842 -5.4842 -5.4042 -5.4042 0.2260 0.2260 0.7299 0.7299 1.0057 1.0057 1.4972 1.4972 1.8296 1.8296 2.0073 2.0073 4.3959 4.3959 7.1709 7.1709 8.1008 8.1008 8.3176 8.3176 k = 0.4000 0.4619-0.0000 ( 13955 PWs) bands (ev): -42.2527 -42.2527 -42.2466 -42.2466 -42.2285 -42.2285 -42.2225 -42.2225 -41.8852 -41.8852 -41.8848 -41.8848 -5.4780 -5.4780 -5.4031 -5.4031 0.2461 0.2461 0.7246 0.7246 0.9536 0.9536 1.5160 1.5160 1.8372 1.8372 1.9726 1.9726 4.3237 4.3237 7.3109 7.3109 8.1922 8.1922 8.3690 8.3690 k = 0.3933 0.4734-0.0000 ( 13957 PWs) bands (ev): -42.2524 -42.2524 -42.2469 -42.2469 -42.2283 -42.2283 -42.2228 -42.2228 -41.8852 -41.8852 -41.8848 -41.8848 -5.4715 -5.4715 -5.4022 -5.4022 0.2674 0.2674 0.7182 0.7182 0.9027 0.9027 1.5359 1.5359 1.8433 1.8433 1.9402 1.9402 4.2554 4.2554 7.4543 7.4543 8.2820 8.2820 8.4094 8.4094 k = 0.3867 0.4850-0.0000 ( 13945 PWs) bands (ev): -42.2521 -42.2521 -42.2471 -42.2471 -42.2280 -42.2280 -42.2230 -42.2230 -41.8852 -41.8852 -41.8848 -41.8848 -5.4650 -5.4650 -5.4016 -5.4016 0.2898 0.2898 0.7109 0.7109 0.8537 0.8537 1.5570 1.5570 1.8471 1.8471 1.9106 1.9106 4.1919 4.1919 7.5998 7.5998 8.3700 8.3700 8.4444 8.4444 k = 0.3800 0.4965-0.0000 ( 13953 PWs) bands (ev): -42.2519 -42.2519 -42.2474 -42.2474 -42.2278 -42.2278 -42.2233 -42.2233 -41.8852 -41.8852 -41.8848 -41.8848 -5.4585 -5.4585 -5.4015 -5.4015 0.3132 0.3132 0.7025 0.7025 0.8070 0.8070 1.5791 1.5791 1.8477 1.8477 1.8847 1.8847 4.1338 4.1338 7.7464 7.7464 8.4558 8.4558 8.4769 8.4769 k = 0.3733 0.5081-0.0000 ( 13949 PWs) bands (ev): -42.2516 -42.2516 -42.2477 -42.2477 -42.2275 -42.2275 -42.2236 -42.2236 -41.8852 -41.8852 -41.8848 -41.8848 -5.4520 -5.4520 -5.4019 -5.4019 0.3372 0.3372 0.6931 0.6931 0.7635 0.7635 1.6022 1.6022 1.8430 1.8430 1.8646 1.8646 4.0818 4.0818 7.8927 7.8927 8.5080 8.5080 8.5391 8.5391 k = 0.3667 0.5196-0.0000 ( 13947 PWs) bands (ev): -42.2513 -42.2513 -42.2480 -42.2480 -42.2272 -42.2272 -42.2239 -42.2239 -41.8852 -41.8852 -41.8848 -41.8848 -5.4456 -5.4456 -5.4027 -5.4027 0.3616 0.3616 0.6824 0.6824 0.7240 0.7240 1.6262 1.6262 1.8308 1.8308 1.8520 1.8520 4.0367 4.0367 8.0373 8.0373 8.5383 8.5383 8.6195 8.6195 k = 0.3600 0.5312-0.0000 ( 13957 PWs) bands (ev): -42.2510 -42.2510 -42.2483 -42.2483 -42.2269 -42.2269 -42.2242 -42.2242 -41.8853 -41.8853 -41.8848 -41.8848 -5.4394 -5.4394 -5.4042 -5.4042 0.3856 0.3856 0.6693 0.6693 0.6909 0.6909 1.6512 1.6512 1.8164 1.8164 1.8416 1.8416 3.9989 3.9989 8.1784 8.1784 8.5678 8.5678 8.6970 8.6970 k = 0.3533 0.5427-0.0000 ( 13939 PWs) bands (ev): -42.2506 -42.2506 -42.2486 -42.2486 -42.2265 -42.2265 -42.2245 -42.2245 -41.8853 -41.8853 -41.8848 -41.8848 -5.4333 -5.4333 -5.4063 -5.4063 0.4081 0.4081 0.6505 0.6505 0.6691 0.6691 1.6770 1.6770 1.8038 1.8038 1.8289 1.8289 3.9690 3.9690 8.3142 8.3142 8.5962 8.5962 8.7712 8.7712 k = 0.3467 0.5543-0.0000 ( 13935 PWs) bands (ev): -42.2503 -42.2503 -42.2489 -42.2489 -42.2262 -42.2262 -42.2248 -42.2248 -41.8853 -41.8853 -41.8848 -41.8848 -5.4276 -5.4276 -5.4092 -5.4092 0.4269 0.4269 0.6315 0.6315 0.6556 0.6556 1.7036 1.7036 1.7934 1.7934 1.8135 1.8135 3.9474 3.9474 8.4426 8.4426 8.6232 8.6232 8.8421 8.8421 k = 0.3400 0.5658-0.0000 ( 13933 PWs) bands (ev): -42.2499 -42.2499 -42.2492 -42.2492 -42.2259 -42.2259 -42.2252 -42.2252 -41.8853 -41.8853 -41.8848 -41.8848 -5.4222 -5.4222 -5.4127 -5.4127 0.4395 0.4395 0.6213 0.6213 0.6448 0.6448 1.7307 1.7307 1.7807 1.7807 1.7996 1.7996 3.9344 3.9344 8.5616 8.5616 8.6480 8.6480 8.7922 8.7922 k = 0.3333 0.5774-0.0000 ( 13929 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8853 -41.8853 -41.8848 -41.8848 -5.4171 -5.4171 -5.4171 -5.4171 0.4436 0.4436 0.6202 0.6202 0.6389 0.6389 1.7559 1.7559 1.7601 1.7601 1.7952 1.7952 3.9300 3.9300 8.6689 8.6689 8.6699 8.6699 8.6701 8.6701 k = 0.3333 0.5774-0.0000 ( 13929 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8853 -41.8853 -41.8848 -41.8848 -5.4171 -5.4171 -5.4171 -5.4171 0.4436 0.4436 0.6202 0.6202 0.6389 0.6389 1.7559 1.7559 1.7601 1.7601 1.7952 1.7952 3.9300 3.9300 8.6689 8.6689 8.6699 8.6699 8.6701 8.6701 k = 0.3267 0.5658-0.0000 ( 13927 PWs) bands (ev): -42.2499 -42.2499 -42.2492 -42.2492 -42.2259 -42.2259 -42.2251 -42.2251 -41.8853 -41.8853 -41.8848 -41.8848 -5.4224 -5.4224 -5.4126 -5.4126 0.4404 0.4404 0.6165 0.6165 0.6488 0.6488 1.7281 1.7281 1.7824 1.7824 1.8004 1.8004 3.9344 3.9344 8.5486 8.5486 8.6879 8.6879 8.7647 8.7647 k = 0.3200 0.5543-0.0000 ( 13947 PWs) bands (ev): -42.2503 -42.2503 -42.2489 -42.2489 -42.2262 -42.2262 -42.2248 -42.2248 -41.8853 -41.8853 -41.8848 -41.8848 -5.4285 -5.4285 -5.4085 -5.4085 0.4334 0.4334 0.6091 0.6091 0.6728 0.6728 1.6933 1.6933 1.7951 1.7951 1.8219 1.8219 3.9472 3.9472 8.4296 8.4296 8.7007 8.7007 8.8347 8.8347 k = 0.3133 0.5427-0.0000 ( 13939 PWs) bands (ev): -42.2507 -42.2507 -42.2485 -42.2485 -42.2266 -42.2266 -42.2244 -42.2244 -41.8853 -41.8853 -41.8848 -41.8848 -5.4355 -5.4355 -5.4050 -5.4050 0.4258 0.4258 0.6021 0.6021 0.7041 0.7041 1.6542 1.6542 1.8047 1.8047 1.8504 1.8504 3.9683 3.9683 8.3128 8.3128 8.7070 8.7070 8.7606 8.7606 k = 0.3067 0.5312-0.0000 ( 13945 PWs) bands (ev): -42.2511 -42.2511 -42.2481 -42.2481 -42.2270 -42.2270 -42.2240 -42.2240 -41.8853 -41.8853 -41.8848 -41.8848 -5.4435 -5.4435 -5.4021 -5.4021 0.4197 0.4197 0.5964 0.5964 0.7399 0.7399 1.6113 1.6113 1.8164 1.8164 1.8804 1.8804 3.9973 3.9973 8.1981 8.1981 8.6848 8.6848 8.7054 8.7054 k = 0.3000 0.5196-0.0000 ( 13931 PWs) bands (ev): -42.2515 -42.2515 -42.2477 -42.2477 -42.2274 -42.2274 -42.2237 -42.2237 -41.8852 -41.8852 -41.8848 -41.8848 -5.4524 -5.4524 -5.3999 -5.3999 0.4162 0.4162 0.5926 0.5926 0.7789 0.7789 1.5651 1.5651 1.8307 1.8307 1.9109 1.9109 4.0339 4.0339 8.0855 8.0855 8.6096 8.6096 8.6951 8.6951 k = 0.2933 0.5081-0.0000 ( 13931 PWs) bands (ev): -42.2519 -42.2519 -42.2474 -42.2474 -42.2278 -42.2278 -42.2233 -42.2233 -41.8852 -41.8852 -41.8848 -41.8848 -5.4622 -5.4622 -5.3983 -5.3983 0.4161 0.4161 0.5911 0.5911 0.8205 0.8205 1.5161 1.5161 1.8477 1.8477 1.9419 1.9419 4.0776 4.0776 7.9753 7.9753 8.5358 8.5358 8.6754 8.6754 k = 0.2867 0.4965-0.0000 ( 13931 PWs) bands (ev): -42.2523 -42.2523 -42.2470 -42.2470 -42.2282 -42.2282 -42.2229 -42.2229 -41.8852 -41.8852 -41.8848 -41.8848 -5.4730 -5.4730 -5.3975 -5.3975 0.4197 0.4197 0.5920 0.5920 0.8642 0.8642 1.4648 1.4648 1.8671 1.8671 1.9731 1.9731 4.1280 4.1280 7.8674 7.8674 8.4644 8.4644 8.6464 8.6464 k = 0.2800 0.4850-0.0000 ( 13943 PWs) bands (ev): -42.2527 -42.2527 -42.2466 -42.2466 -42.2286 -42.2286 -42.2225 -42.2225 -41.8852 -41.8852 -41.8848 -41.8848 -5.4847 -5.4847 -5.3974 -5.3974 0.4273 0.4273 0.5957 0.5957 0.9098 0.9098 1.4115 1.4115 1.8889 1.8889 2.0044 2.0044 4.1846 4.1846 7.7619 7.7619 8.3956 8.3956 8.6089 8.6089 k = 0.2733 0.4734-0.0000 ( 13943 PWs) bands (ev): -42.2532 -42.2532 -42.2462 -42.2462 -42.2290 -42.2290 -42.2221 -42.2221 -41.8852 -41.8852 -41.8848 -41.8848 -5.4974 -5.4974 -5.3981 -5.3981 0.4390 0.4390 0.6023 0.6023 0.9571 0.9571 1.3568 1.3568 1.9128 1.9128 2.0358 2.0358 4.2472 4.2472 7.6588 7.6588 8.3301 8.3301 8.5641 8.5641 k = 0.2667 0.4619-0.0000 ( 13947 PWs) bands (ev): -42.2536 -42.2536 -42.2458 -42.2458 -42.2294 -42.2294 -42.2217 -42.2217 -41.8852 -41.8852 -41.8848 -41.8848 -5.5109 -5.5109 -5.3996 -5.3996 0.4551 0.4551 0.6121 0.6121 1.0059 1.0059 1.3010 1.3010 1.9389 1.9389 2.0672 2.0672 4.3154 4.3154 7.5582 7.5582 8.2680 8.2680 8.5133 8.5133 k = 0.2600 0.4503-0.0000 ( 13943 PWs) bands (ev): -42.2540 -42.2540 -42.2454 -42.2454 -42.2298 -42.2298 -42.2213 -42.2213 -41.8852 -41.8852 -41.8847 -41.8847 -5.5253 -5.5253 -5.4019 -5.4019 0.4754 0.4754 0.6252 0.6252 1.0562 1.0562 1.2445 1.2445 1.9668 1.9668 2.0984 2.0984 4.3887 4.3887 7.4601 7.4601 8.2097 8.2097 8.4581 8.4581 k = 0.2533 0.4388-0.0000 ( 13923 PWs) bands (ev): -42.2545 -42.2545 -42.2450 -42.2450 -42.2302 -42.2302 -42.2209 -42.2209 -41.8851 -41.8851 -41.8847 -41.8847 -5.5404 -5.5404 -5.4050 -5.4050 0.5000 0.5000 0.6416 0.6416 1.1074 1.1074 1.1881 1.1881 1.9966 1.9966 2.1293 2.1293 4.4670 4.4670 7.3646 7.3646 8.1554 8.1554 8.3997 8.3997 k = 0.2467 0.4272-0.0000 ( 13945 PWs) bands (ev): -42.2549 -42.2549 -42.2446 -42.2446 -42.2306 -42.2306 -42.2205 -42.2205 -41.8851 -41.8851 -41.8847 -41.8847 -5.5564 -5.5564 -5.4088 -5.4088 0.5290 0.5290 0.6616 0.6616 1.1274 1.1274 1.1641 1.1641 2.0281 2.0281 2.1599 2.1599 4.5499 4.5499 7.2717 7.2717 8.1052 8.1052 8.3391 8.3391 k = 0.2400 0.4157-0.0000 ( 13945 PWs) bands (ev): -42.2554 -42.2554 -42.2442 -42.2442 -42.2310 -42.2310 -42.2201 -42.2201 -41.8851 -41.8851 -41.8847 -41.8847 -5.5730 -5.5730 -5.4135 -5.4135 0.5622 0.5622 0.6851 0.6851 1.0721 1.0721 1.2168 1.2168 2.0611 2.0611 2.1901 2.1901 4.6372 4.6372 7.1815 7.1815 8.0593 8.0593 8.2774 8.2774 k = 0.2333 0.4041-0.0000 ( 13945 PWs) bands (ev): -42.2558 -42.2558 -42.2439 -42.2439 -42.2314 -42.2314 -42.2197 -42.2197 -41.8851 -41.8851 -41.8847 -41.8847 -5.5902 -5.5902 -5.4188 -5.4188 0.5997 0.5997 0.7123 0.7123 1.0155 1.0155 1.2723 1.2723 2.0957 2.0957 2.2197 2.2197 4.7287 4.7287 7.0939 7.0939 8.0179 8.0179 8.2152 8.2152 k = 0.2267 0.3926-0.0000 ( 13953 PWs) bands (ev): -42.2563 -42.2563 -42.2435 -42.2435 -42.2319 -42.2319 -42.2193 -42.2193 -41.8851 -41.8851 -41.8846 -41.8846 -5.6080 -5.6080 -5.4249 -5.4249 0.6413 0.6413 0.7430 0.7430 0.9593 0.9593 1.3292 1.3292 2.1316 2.1316 2.2488 2.2488 4.8242 4.8242 7.0091 7.0091 7.9810 7.9810 8.1530 8.1530 k = 0.2200 0.3811-0.0000 ( 13949 PWs) bands (ev): -42.2567 -42.2567 -42.2431 -42.2431 -42.2323 -42.2323 -42.2189 -42.2189 -41.8850 -41.8850 -41.8846 -41.8846 -5.6264 -5.6264 -5.4317 -5.4317 0.6869 0.6869 0.7773 0.7773 0.9039 0.9039 1.3872 1.3872 2.1688 2.1688 2.2771 2.2771 4.9235 4.9235 6.9270 6.9270 7.9489 7.9489 8.0914 8.0914 k = 0.2133 0.3695-0.0000 ( 13937 PWs) bands (ev): -42.2571 -42.2571 -42.2427 -42.2427 -42.2327 -42.2327 -42.2185 -42.2185 -41.8850 -41.8850 -41.8846 -41.8846 -5.6451 -5.6451 -5.4392 -5.4392 0.7366 0.7366 0.8140 0.8140 0.8506 0.8506 1.4463 1.4463 2.2071 2.2071 2.3047 2.3047 5.0265 5.0265 6.8477 6.8477 7.9216 7.9216 8.0307 8.0307 k = 0.2067 0.3580-0.0000 ( 13935 PWs) bands (ev): -42.2576 -42.2576 -42.2424 -42.2424 -42.2331 -42.2331 -42.2181 -42.2181 -41.8850 -41.8850 -41.8846 -41.8846 -5.6642 -5.6642 -5.4472 -5.4472 0.7890 0.7890 0.7946 0.7946 0.8591 0.8591 1.5064 1.5064 2.2464 2.2464 2.3315 2.3315 5.1331 5.1331 6.7713 6.7713 7.8991 7.8991 7.9712 7.9712 k = 0.2000 0.3464-0.0000 ( 13935 PWs) bands (ev): -42.2580 -42.2580 -42.2420 -42.2420 -42.2335 -42.2335 -42.2177 -42.2177 -41.8849 -41.8849 -41.8846 -41.8846 -5.6836 -5.6836 -5.4558 -5.4558 0.7411 0.7411 0.8475 0.8475 0.9038 0.9038 1.5673 1.5673 2.2866 2.2866 2.3575 2.3575 5.2430 5.2430 6.6978 6.6978 7.8816 7.8816 7.9132 7.9132 k = 0.1933 0.3349-0.0000 ( 13935 PWs) bands (ev): -42.2585 -42.2585 -42.2417 -42.2417 -42.2339 -42.2339 -42.2173 -42.2173 -41.8849 -41.8849 -41.8845 -41.8845 -5.7032 -5.7032 -5.4649 -5.4649 0.6896 0.6896 0.9085 0.9085 0.9526 0.9526 1.6291 1.6291 2.3273 2.3273 2.3828 2.3828 5.3562 5.3562 6.6271 6.6271 7.8567 7.8567 7.8692 7.8692 k = 0.1867 0.3233-0.0000 ( 13947 PWs) bands (ev): -42.2589 -42.2589 -42.2413 -42.2413 -42.2343 -42.2343 -42.2169 -42.2169 -41.8849 -41.8849 -41.8845 -41.8845 -5.7229 -5.7229 -5.4745 -5.4745 0.6392 0.6392 0.9729 0.9729 1.0049 1.0049 1.6917 1.6917 2.3680 2.3680 2.4079 2.4079 5.4726 5.4726 6.5594 6.5594 7.8022 7.8022 7.8616 7.8616 k = 0.1800 0.3118-0.0000 ( 13945 PWs) bands (ev): -42.2593 -42.2593 -42.2410 -42.2410 -42.2346 -42.2346 -42.2166 -42.2166 -41.8848 -41.8848 -41.8845 -41.8845 -5.7426 -5.7426 -5.4844 -5.4844 0.5901 0.5901 1.0407 1.0407 1.0606 1.0606 1.7548 1.7548 2.4068 2.4068 2.4344 2.4344 5.5921 5.5921 6.4946 6.4946 7.7496 7.7496 7.8592 7.8592 k = 0.1733 0.3002-0.0000 ( 13949 PWs) bands (ev): -42.2598 -42.2598 -42.2407 -42.2407 -42.2350 -42.2350 -42.2162 -42.2162 -41.8848 -41.8848 -41.8845 -41.8845 -5.7623 -5.7623 -5.4947 -5.4947 0.5423 0.5423 1.1116 1.1116 1.1195 1.1195 1.8185 1.8185 2.4385 2.4385 2.4673 2.4673 5.7145 5.7145 6.4328 6.4328 7.6991 7.6991 7.8266 7.8266 k = 0.1667 0.2887-0.0000 ( 13927 PWs) bands (ev): -42.2602 -42.2602 -42.2404 -42.2404 -42.2354 -42.2354 -42.2159 -42.2159 -41.8848 -41.8848 -41.8844 -41.8844 -5.7819 -5.7819 -5.5052 -5.5052 0.4961 0.4961 1.1816 1.1816 1.1857 1.1857 1.8826 1.8826 2.4625 2.4625 2.5073 2.5073 5.8398 5.8398 6.3740 6.3740 7.6507 7.6507 7.7595 7.7595 k = 0.1600 0.2771-0.0000 ( 13931 PWs) bands (ev): -42.2606 -42.2606 -42.2401 -42.2401 -42.2357 -42.2357 -42.2155 -42.2155 -41.8847 -41.8847 -41.8844 -41.8844 -5.8014 -5.8014 -5.5160 -5.5160 0.4513 0.4513 1.2467 1.2467 1.2624 1.2624 1.9471 1.9471 2.4827 2.4827 2.5500 2.5500 5.9679 5.9679 6.3182 6.3182 7.6047 7.6047 7.6942 7.6942 k = 0.1533 0.2656-0.0000 ( 13943 PWs) bands (ev): -42.2610 -42.2610 -42.2398 -42.2398 -42.2361 -42.2361 -42.2152 -42.2152 -41.8847 -41.8847 -41.8844 -41.8844 -5.8206 -5.8206 -5.5268 -5.5268 0.4081 0.4081 1.3145 1.3145 1.3418 1.3418 2.0117 2.0117 2.5010 2.5010 2.5936 2.5936 6.0987 6.0987 6.2654 6.2654 7.5610 7.5610 7.6308 7.6308 k = 0.1467 0.2540-0.0000 ( 13939 PWs) bands (ev): -42.2614 -42.2614 -42.2395 -42.2395 -42.2364 -42.2364 -42.2149 -42.2149 -41.8847 -41.8847 -41.8844 -41.8844 -5.8394 -5.8394 -5.5378 -5.5378 0.3665 0.3665 1.3850 1.3850 1.4236 1.4236 2.0763 2.0763 2.5176 2.5176 2.6376 2.6376 6.2155 6.2155 6.2322 6.2322 7.5198 7.5198 7.5693 7.5693 k = 0.1400 0.2425-0.0000 ( 13935 PWs) bands (ev): -42.2617 -42.2617 -42.2392 -42.2392 -42.2367 -42.2367 -42.2145 -42.2145 -41.8846 -41.8846 -41.8843 -41.8843 -5.8579 -5.8579 -5.5487 -5.5487 0.3266 0.3266 1.4579 1.4579 1.5075 1.5075 2.1409 2.1409 2.5330 2.5330 2.6816 2.6816 6.1688 6.1688 6.3678 6.3678 7.4811 7.4811 7.5096 7.5096 k = 0.1333 0.2309-0.0000 ( 13927 PWs) bands (ev): -42.2621 -42.2621 -42.2389 -42.2389 -42.2371 -42.2371 -42.2142 -42.2142 -41.8846 -41.8846 -41.8843 -41.8843 -5.8760 -5.8760 -5.5596 -5.5596 0.2884 0.2884 1.5331 1.5331 1.5932 1.5932 2.2052 2.2052 2.5470 2.5470 2.7253 2.7253 6.1249 6.1249 6.5059 6.5059 7.4449 7.4449 7.4518 7.4518 k = 0.1267 0.2194-0.0000 ( 13909 PWs) bands (ev): -42.2624 -42.2624 -42.2387 -42.2387 -42.2374 -42.2374 -42.2139 -42.2139 -41.8846 -41.8846 -41.8843 -41.8843 -5.8935 -5.8935 -5.5704 -5.5704 0.2518 0.2518 1.6101 1.6101 1.6805 1.6805 2.2692 2.2692 2.5598 2.5598 2.7686 2.7686 6.0838 6.0838 6.6463 6.6463 7.3953 7.3953 7.4118 7.4118 k = 0.1200 0.2078-0.0000 ( 13917 PWs) bands (ev): -42.2628 -42.2628 -42.2384 -42.2384 -42.2377 -42.2377 -42.2137 -42.2137 -41.8845 -41.8845 -41.8842 -41.8842 -5.9105 -5.9105 -5.5810 -5.5810 0.2170 0.2170 1.6889 1.6889 1.7689 1.7689 2.3327 2.3327 2.5715 2.5715 2.8112 2.8112 6.0454 6.0454 6.7887 6.7887 7.3410 7.3410 7.3810 7.3810 k = 0.1133 0.1963-0.0000 ( 13917 PWs) bands (ev): -42.2631 -42.2631 -42.2382 -42.2382 -42.2379 -42.2379 -42.2134 -42.2134 -41.8845 -41.8845 -41.8842 -41.8842 -5.9268 -5.9268 -5.5914 -5.5914 0.1840 0.1840 1.7690 1.7690 1.8580 1.8580 2.3955 2.3955 2.5821 2.5821 2.8529 2.8529 6.0096 6.0096 6.9330 6.9330 7.2884 7.2884 7.3531 7.3531 k = 0.1067 0.1848-0.0000 ( 13917 PWs) bands (ev): -42.2634 -42.2634 -42.2382 -42.2382 -42.2380 -42.2380 -42.2131 -42.2131 -41.8845 -41.8845 -41.8842 -41.8842 -5.9425 -5.9425 -5.6015 -5.6015 0.1528 0.1528 1.8502 1.8502 1.9473 1.9473 2.4576 2.4576 2.5917 2.5917 2.8935 2.8935 5.9761 5.9761 7.0790 7.0790 7.2378 7.2378 7.3281 7.3281 k = 0.1000 0.1732-0.0000 ( 13919 PWs) bands (ev): -42.2637 -42.2637 -42.2385 -42.2385 -42.2378 -42.2378 -42.2129 -42.2129 -41.8844 -41.8844 -41.8842 -41.8842 -5.9575 -5.9575 -5.6113 -5.6113 0.1234 0.1234 1.9320 1.9320 2.0364 2.0364 2.5187 2.5187 2.6005 2.6005 2.9327 2.9327 5.9446 5.9446 7.1890 7.1890 7.2268 7.2268 7.3059 7.3059 k = 0.0933 0.1617-0.0000 ( 13915 PWs) bands (ev): -42.2640 -42.2640 -42.2387 -42.2387 -42.2376 -42.2376 -42.2127 -42.2127 -41.8844 -41.8844 -41.8841 -41.8841 -5.9717 -5.9717 -5.6206 -5.6206 0.0958 0.0958 2.0140 2.0140 2.1244 2.1244 2.5778 2.5778 2.6097 2.6097 2.9703 2.9703 5.9149 5.9149 7.1430 7.1430 7.2866 7.2866 7.3754 7.3754 k = 0.0867 0.1501-0.0000 ( 13915 PWs) bands (ev): -42.2643 -42.2643 -42.2389 -42.2389 -42.2374 -42.2374 -42.2125 -42.2125 -41.8844 -41.8844 -41.8841 -41.8841 -5.9851 -5.9851 -5.6295 -5.6295 0.0700 0.0700 2.0959 2.0959 2.2106 2.2106 2.6112 2.6112 2.6429 2.6429 3.0061 3.0061 5.8866 5.8866 7.0997 7.0997 7.2702 7.2702 7.5250 7.5250 k = 0.0800 0.1386-0.0000 ( 13911 PWs) bands (ev): -42.2645 -42.2645 -42.2391 -42.2391 -42.2372 -42.2372 -42.2123 -42.2123 -41.8843 -41.8843 -41.8841 -41.8841 -5.9977 -5.9977 -5.6380 -5.6380 0.0462 0.0462 2.1769 2.1769 2.2941 2.2941 2.6187 2.6187 2.7005 2.7005 3.0398 3.0398 5.8591 5.8591 7.0598 7.0598 7.2566 7.2566 7.6751 7.6751 k = 0.0733 0.1270-0.0000 ( 13911 PWs) bands (ev): -42.2647 -42.2647 -42.2393 -42.2393 -42.2371 -42.2371 -42.2121 -42.2121 -41.8843 -41.8843 -41.8841 -41.8841 -6.0094 -6.0094 -5.6459 -5.6459 0.0241 0.0241 2.2566 2.2566 2.3738 2.3738 2.6242 2.6242 2.7589 2.7589 3.0711 3.0711 5.8322 5.8322 7.0241 7.0241 7.2457 7.2457 7.7006 7.7006 k = 0.0667 0.1155-0.0000 ( 13919 PWs) bands (ev): -42.2650 -42.2650 -42.2395 -42.2395 -42.2369 -42.2369 -42.2119 -42.2119 -41.8843 -41.8843 -41.8841 -41.8841 -6.0201 -6.0201 -5.6533 -5.6533 0.0040 0.0040 2.3343 2.3343 2.4488 2.4488 2.6288 2.6288 2.8170 2.8170 3.0998 3.0998 5.8052 5.8052 6.9935 6.9935 7.2373 7.2373 7.6442 7.6442 k = 0.0600 0.1039-0.0000 ( 13921 PWs) bands (ev): -42.2652 -42.2652 -42.2397 -42.2397 -42.2368 -42.2368 -42.2118 -42.2118 -41.8843 -41.8843 -41.8841 -41.8841 -6.0300 -6.0300 -5.6600 -5.6600 -0.0143 -0.0143 2.4093 2.4093 2.5178 2.5178 2.6329 2.6329 2.8746 2.8746 3.1256 3.1256 5.7780 5.7780 6.9689 6.9689 7.2310 7.2310 7.5915 7.5915 k = 0.0533 0.0924-0.0000 ( 13911 PWs) bands (ev): -42.2653 -42.2653 -42.2398 -42.2398 -42.2367 -42.2367 -42.2116 -42.2116 -41.8842 -41.8842 -41.8840 -41.8840 -6.0389 -6.0389 -5.6662 -5.6662 -0.0306 -0.0306 2.4807 2.4807 2.5798 2.5798 2.6366 2.6366 2.9314 2.9314 3.1483 3.1483 5.7504 5.7504 6.9513 6.9513 7.2262 7.2262 7.5423 7.5423 k = 0.0467 0.0808-0.0000 ( 13911 PWs) bands (ev): -42.2655 -42.2655 -42.2399 -42.2399 -42.2366 -42.2366 -42.2115 -42.2115 -41.8842 -41.8842 -41.8840 -41.8840 -6.0467 -6.0467 -5.6717 -5.6717 -0.0450 -0.0450 2.5477 2.5477 2.6299 2.6299 2.6445 2.6445 2.9867 2.9867 3.1679 3.1679 5.7226 5.7226 6.9415 6.9415 7.2220 7.2220 7.4955 7.4955 k = 0.0400 0.0693-0.0000 ( 13923 PWs) bands (ev): -42.2656 -42.2656 -42.2401 -42.2401 -42.2365 -42.2365 -42.2114 -42.2114 -41.8842 -41.8842 -41.8840 -41.8840 -6.0536 -6.0536 -5.6765 -5.6765 -0.0576 -0.0576 2.6089 2.6089 2.6397 2.6397 2.6847 2.6847 3.0394 3.0394 3.1842 3.1842 5.6951 5.6951 6.9404 6.9404 7.2168 7.2168 7.4497 7.4497 k = 0.0333 0.0577-0.0000 ( 13921 PWs) bands (ev): -42.2657 -42.2657 -42.2402 -42.2402 -42.2364 -42.2364 -42.2113 -42.2113 -41.8842 -41.8842 -41.8840 -41.8840 -6.0595 -6.0595 -5.6806 -5.6806 -0.0682 -0.0682 2.6416 2.6416 2.6641 2.6641 2.7243 2.7243 3.0878 3.0878 3.1974 3.1974 5.6686 5.6686 6.9482 6.9482 7.2087 7.2087 7.4026 7.4026 k = 0.0267 0.0462-0.0000 ( 13915 PWs) bands (ev): -42.2658 -42.2658 -42.2402 -42.2402 -42.2364 -42.2364 -42.2112 -42.2112 -41.8842 -41.8842 -41.8840 -41.8840 -6.0643 -6.0643 -5.6840 -5.6840 -0.0769 -0.0769 2.6434 2.6434 2.7104 2.7104 2.7572 2.7572 3.1301 3.1301 3.2079 3.2079 5.6443 5.6443 6.9650 6.9650 7.1968 7.1968 7.3518 7.3518 k = 0.0200 0.0346-0.0000 ( 13933 PWs) bands (ev): -42.2659 -42.2659 -42.2403 -42.2403 -42.2363 -42.2363 -42.2112 -42.2112 -41.8842 -41.8842 -41.8840 -41.8840 -6.0680 -6.0680 -5.6866 -5.6866 -0.0836 -0.0836 2.6446 2.6446 2.7471 2.7471 2.7839 2.7839 3.1639 3.1639 3.2165 3.2165 5.6236 5.6236 6.9905 6.9905 7.1820 7.1820 7.2968 7.2968 k = 0.0133 0.0231-0.0000 ( 13917 PWs) bands (ev): -42.2659 -42.2659 -42.2404 -42.2404 -42.2363 -42.2363 -42.2111 -42.2111 -41.8842 -41.8842 -41.8840 -41.8840 -6.0707 -6.0707 -5.6885 -5.6885 -0.0885 -0.0885 2.6454 2.6454 2.7727 2.7727 2.8045 2.8045 3.1870 3.1870 3.2246 3.2246 5.6076 5.6076 7.0239 7.0239 7.1677 7.1677 7.2396 7.2396 k = 0.0067 0.0115-0.0000 ( 13913 PWs) bands (ev): -42.2660 -42.2660 -42.2404 -42.2404 -42.2363 -42.2363 -42.2111 -42.2111 -41.8842 -41.8842 -41.8840 -41.8840 -6.0723 -6.0723 -5.6896 -5.6896 -0.0914 -0.0914 2.6459 2.6459 2.7873 2.7873 2.8181 2.8181 3.1986 3.1986 3.2319 3.2319 5.5975 5.5975 7.0624 7.0624 7.1573 7.1573 7.1855 7.1855 k = 0.0000 0.0000 0.0000 ( 13949 PWs) bands (ev): -42.2660 -42.2660 -42.2404 -42.2404 -42.2363 -42.2363 -42.2111 -42.2111 -41.8842 -41.8842 -41.8840 -41.8840 -6.0728 -6.0728 -5.6900 -5.6900 -0.0923 -0.0923 2.6460 2.6460 2.7920 2.7920 2.8229 2.8229 3.2018 3.2018 3.2350 3.2350 5.5940 5.5940 7.0890 7.0890 7.1530 7.1530 7.1542 7.1542 k = 0.0000 0.0000 0.0000 ( 13949 PWs) bands (ev): -42.2660 -42.2660 -42.2404 -42.2404 -42.2363 -42.2363 -42.2111 -42.2111 -41.8842 -41.8842 -41.8840 -41.8840 -6.0728 -6.0728 -5.6900 -5.6900 -0.0923 -0.0923 2.6460 2.6460 2.7920 2.7920 2.8229 2.8229 3.2018 3.2018 3.2350 3.2350 5.5940 5.5940 7.0890 7.0890 7.1530 7.1530 7.1542 7.1542 k = 0.0000 0.0000 0.0133 ( 13919 PWs) bands (ev): -42.2659 -42.2659 -42.2406 -42.2406 -42.2360 -42.2360 -42.2111 -42.2111 -41.8842 -41.8842 -41.8840 -41.8840 -6.0724 -6.0724 -5.6907 -5.6907 -0.0897 -0.0897 2.6382 2.6382 2.7925 2.7925 2.8234 2.8234 3.2012 3.2012 3.2344 3.2344 5.6026 5.6026 7.0909 7.0909 7.1516 7.1516 7.1528 7.1528 k = 0.0000 0.0000 0.0266 ( 13913 PWs) bands (ev): -42.2659 -42.2659 -42.2412 -42.2412 -42.2354 -42.2354 -42.2112 -42.2112 -41.8842 -41.8842 -41.8840 -41.8840 -6.0710 -6.0710 -5.6925 -5.6925 -0.0820 -0.0820 2.6149 2.6149 2.7942 2.7942 2.8251 2.8251 3.1995 3.1995 3.2327 3.2327 5.6279 5.6279 7.0969 7.0969 7.1474 7.1474 7.1485 7.1485 k = 0.0000 0.0000 0.0400 ( 13918 PWs) bands (ev): -42.2658 -42.2658 -42.2420 -42.2420 -42.2346 -42.2346 -42.2113 -42.2113 -41.8842 -41.8842 -41.8840 -41.8840 -6.0687 -6.0687 -5.6956 -5.6956 -0.0690 -0.0690 2.5772 2.5772 2.7970 2.7970 2.8279 2.8279 3.1966 3.1966 3.2298 3.2298 5.6688 5.6688 7.1069 7.1069 7.1407 7.1407 7.1418 7.1418 k = 0.0000 0.0000 0.0533 ( 13930 PWs) bands (ev): -42.2657 -42.2657 -42.2429 -42.2429 -42.2338 -42.2338 -42.2114 -42.2114 -41.8842 -41.8842 -41.8840 -41.8840 -6.0655 -6.0655 -5.6999 -5.6999 -0.0510 -0.0510 2.5263 2.5263 2.8008 2.8008 2.8318 2.8318 3.1925 3.1925 3.2258 3.2258 5.7239 5.7239 7.1213 7.1213 7.1319 7.1319 7.1329 7.1329 k = 0.0000 0.0000 0.0666 ( 13912 PWs) bands (ev): -42.2655 -42.2655 -42.2438 -42.2438 -42.2328 -42.2328 -42.2116 -42.2116 -41.8842 -41.8842 -41.8840 -41.8840 -6.0613 -6.0613 -5.7054 -5.7054 -0.0279 -0.0279 2.4639 2.4639 2.8057 2.8057 2.8367 2.8367 3.1873 3.1873 3.2207 3.2207 5.7909 5.7909 7.1214 7.1214 7.1223 7.1223 7.1403 7.1403 k = 0.0000 0.0000 0.0799 ( 13912 PWs) bands (ev): -42.2653 -42.2653 -42.2447 -42.2447 -42.2319 -42.2319 -42.2118 -42.2118 -41.8842 -41.8842 -41.8840 -41.8840 -6.0563 -6.0563 -5.7120 -5.7120 0.0003 0.0003 2.3917 2.3917 2.8116 2.8116 2.8427 2.8427 3.1811 3.1811 3.2145 3.2145 5.8677 5.8677 7.1099 7.1099 7.1107 7.1107 7.1643 7.1643 k = 0.0000 0.0000 0.0933 ( 13912 PWs) bands (ev): -42.2650 -42.2650 -42.2457 -42.2457 -42.2310 -42.2310 -42.2120 -42.2120 -41.8842 -41.8842 -41.8840 -41.8840 -6.0504 -6.0504 -5.7197 -5.7197 0.0333 0.0333 2.3114 2.3114 2.8186 2.8186 2.8497 2.8497 3.1738 3.1738 3.2073 3.2073 5.9520 5.9520 7.0979 7.0979 7.0986 7.0986 7.1937 7.1937 k = 0.0000 0.0000 0.1066 ( 13936 PWs) bands (ev): -42.2648 -42.2648 -42.2466 -42.2466 -42.2300 -42.2300 -42.2123 -42.2123 -41.8842 -41.8842 -41.8840 -41.8840 -6.0437 -6.0437 -5.7283 -5.7283 0.0713 0.0713 2.2246 2.2246 2.8265 2.8265 2.8577 2.8577 3.1656 3.1656 3.1990 3.1990 6.0413 6.0413 7.0859 7.0859 7.0865 7.0865 7.2293 7.2293 k = 0.0000 0.0000 0.1199 ( 13930 PWs) bands (ev): -42.2644 -42.2644 -42.2476 -42.2476 -42.2291 -42.2291 -42.2126 -42.2126 -41.8842 -41.8842 -41.8840 -41.8840 -6.0362 -6.0362 -5.7379 -5.7379 0.1140 0.1140 2.1326 2.1326 2.8354 2.8354 2.8667 2.8667 3.1564 3.1564 3.1898 3.1898 6.1332 6.1332 7.0744 7.0744 7.0749 7.0749 7.2718 7.2718 k = 0.0000 0.0000 0.1332 ( 13924 PWs) bands (ev): -42.2641 -42.2641 -42.2485 -42.2485 -42.2281 -42.2281 -42.2130 -42.2130 -41.8841 -41.8841 -41.8840 -41.8840 -6.0278 -6.0278 -5.7484 -5.7484 0.1613 0.1613 2.0368 2.0368 2.8452 2.8452 2.8765 2.8765 3.1462 3.1462 3.1796 3.1796 6.2257 6.2257 7.0639 7.0639 7.0643 7.0643 7.3218 7.3218 k = 0.0000 0.0000 0.1466 ( 13888 PWs) bands (ev): -42.2637 -42.2637 -42.2495 -42.2495 -42.2272 -42.2272 -42.2133 -42.2133 -41.8841 -41.8841 -41.8840 -41.8840 -6.0187 -6.0187 -5.7596 -5.7596 0.2132 0.2132 1.9383 1.9383 2.8558 2.8558 2.8872 2.8872 3.1353 3.1353 3.1686 3.1686 6.3164 6.3164 7.0547 7.0547 7.0550 7.0550 7.3117 7.3121 k = 0.0000 0.0000 0.1599 ( 13888 PWs) bands (ev): -42.2632 -42.2632 -42.2504 -42.2504 -42.2263 -42.2263 -42.2137 -42.2137 -41.8841 -41.8841 -41.8840 -41.8840 -6.0089 -6.0089 -5.7715 -5.7715 0.2695 0.2695 1.8378 1.8378 2.8672 2.8672 2.8987 2.8987 3.1235 3.1235 3.1568 3.1568 6.4038 6.4038 7.0473 7.0473 7.0475 7.0475 7.2849 7.2851 k = 0.0000 0.0000 0.1732 ( 13912 PWs) bands (ev): -42.2628 -42.2628 -42.2513 -42.2513 -42.2254 -42.2254 -42.2142 -42.2142 -41.8841 -41.8841 -41.8840 -41.8840 -5.9984 -5.9984 -5.7841 -5.7841 0.3302 0.3302 1.7363 1.7363 2.8794 2.8794 2.9110 2.9110 3.1110 3.1110 3.1443 3.1443 6.4864 6.4864 7.0418 7.0418 7.0419 7.0419 7.2582 7.2583 k = 0.0000 0.0000 0.1865 ( 13930 PWs) bands (ev): -42.2623 -42.2623 -42.2522 -42.2522 -42.2245 -42.2245 -42.2147 -42.2147 -41.8841 -41.8841 -41.8840 -41.8840 -5.9873 -5.9873 -5.7971 -5.7971 0.3949 0.3949 1.6345 1.6345 2.8922 2.8922 2.9239 2.9239 3.0979 3.0979 3.1311 3.1311 6.5633 6.5633 7.0384 7.0384 7.0385 7.0385 7.2317 7.2317 k = 0.0000 0.0000 0.1999 ( 13930 PWs) bands (ev): -42.2617 -42.2617 -42.2531 -42.2531 -42.2237 -42.2237 -42.2152 -42.2152 -41.8841 -41.8841 -41.8840 -41.8840 -5.9755 -5.9755 -5.8106 -5.8106 0.4637 0.4637 1.5328 1.5328 2.9056 2.9056 2.9374 2.9374 3.0842 3.0842 3.1173 3.1173 6.6342 6.6342 7.0373 7.0373 7.0374 7.0374 7.1986 7.1986 k = 0.0000 0.0000 0.2132 ( 13948 PWs) bands (ev): -42.2612 -42.2612 -42.2539 -42.2539 -42.2228 -42.2228 -42.2158 -42.2158 -41.8841 -41.8841 -41.8840 -41.8840 -5.9632 -5.9632 -5.8245 -5.8245 0.5363 0.5363 1.4318 1.4318 2.9195 2.9195 2.9514 2.9514 3.0700 3.0700 3.1030 3.1030 6.6994 6.6994 7.0387 7.0387 7.0387 7.0388 7.1621 7.1621 k = 0.0000 0.0000 0.2265 ( 13948 PWs) bands (ev): -42.2606 -42.2606 -42.2548 -42.2548 -42.2220 -42.2220 -42.2164 -42.2164 -41.8841 -41.8841 -41.8840 -41.8840 -5.9505 -5.9505 -5.8385 -5.8385 0.6126 0.6126 1.3320 1.3320 2.9339 2.9339 2.9659 2.9659 3.0553 3.0553 3.0882 3.0882 6.7593 6.7593 7.0426 7.0426 7.0426 7.0426 7.1244 7.1244 k = 0.0000 0.0000 0.2398 ( 13924 PWs) bands (ev): -42.2599 -42.2599 -42.2556 -42.2556 -42.2212 -42.2212 -42.2170 -42.2170 -41.8841 -41.8841 -41.8841 -41.8841 -5.9373 -5.9373 -5.8528 -5.8528 0.6924 0.6924 1.2336 1.2336 2.9487 2.9487 2.9808 2.9808 3.0404 3.0404 3.0732 3.0732 6.8146 6.8146 7.0489 7.0489 7.0489 7.0489 7.0854 7.0854 k = 0.0000 0.0000 0.2531 ( 13912 PWs) bands (ev): -42.2593 -42.2593 -42.2564 -42.2564 -42.2204 -42.2204 -42.2176 -42.2176 -41.8841 -41.8841 -41.8841 -41.8841 -5.9237 -5.9237 -5.8671 -5.8671 0.7756 0.7756 1.1372 1.1372 2.9638 2.9638 2.9960 2.9960 3.0252 3.0252 3.0579 3.0579 6.8660 6.8660 7.0452 7.0452 7.0578 7.0578 7.0578 7.0578 k = 0.0000 0.0000 0.2665 ( 13912 PWs) bands (ev): -42.2586 -42.2586 -42.2571 -42.2571 -42.2197 -42.2197 -42.2183 -42.2183 -41.8841 -41.8841 -41.8841 -41.8841 -5.9098 -5.9098 -5.8815 -5.8815 0.8618 0.8618 1.0429 1.0429 2.9790 2.9790 3.0098 3.0098 3.0114 3.0114 3.0424 3.0424 6.9143 6.9143 7.0034 7.0034 7.0691 7.0691 7.0691 7.0691 k = 0.0000 0.0000 0.2798 ( 13918 PWs) bands (ev): -42.2579 -42.2579 -42.2579 -42.2579 -42.2190 -42.2190 -42.2190 -42.2190 -41.8841 -41.8841 -41.8841 -41.8841 -5.8957 -5.8957 -5.8957 -5.8957 0.9510 0.9510 0.9510 0.9510 2.9944 2.9944 2.9944 2.9944 3.0269 3.0269 3.0269 3.0269 6.9599 6.9599 6.9599 6.9599 7.0827 7.0827 7.0827 7.0828 k = 0.0000 0.0000 0.2798 ( 13918 PWs) bands (ev): -42.2579 -42.2579 -42.2579 -42.2579 -42.2190 -42.2190 -42.2190 -42.2190 -41.8841 -41.8841 -41.8841 -41.8841 -5.8957 -5.8957 -5.8957 -5.8957 0.9510 0.9510 0.9510 0.9510 2.9944 2.9944 2.9944 2.9944 3.0269 3.0269 3.0269 3.0269 6.9599 6.9599 6.9599 6.9599 7.0827 7.0827 7.0827 7.0828 k = 0.0116 0.0067 0.2798 ( 13910 PWs) bands (ev): -42.2579 -42.2579 -42.2579 -42.2579 -42.2190 -42.2190 -42.2190 -42.2190 -41.8841 -41.8841 -41.8841 -41.8841 -5.8952 -5.8952 -5.8952 -5.8952 0.9515 0.9515 0.9515 0.9515 2.9905 2.9905 2.9905 2.9905 3.0230 3.0230 3.0230 3.0230 6.9632 6.9632 6.9632 6.9632 7.0816 7.0816 7.0816 7.0816 k = 0.0233 0.0134 0.2798 ( 13914 PWs) bands (ev): -42.2578 -42.2578 -42.2578 -42.2578 -42.2190 -42.2190 -42.2190 -42.2190 -41.8841 -41.8841 -41.8841 -41.8841 -5.8938 -5.8938 -5.8938 -5.8938 0.9531 0.9531 0.9531 0.9531 2.9778 2.9778 2.9778 2.9778 3.0125 3.0125 3.0125 3.0125 6.9714 6.9714 6.9714 6.9714 7.0796 7.0796 7.0796 7.0796 k = 0.0349 0.0201 0.2798 ( 13924 PWs) bands (ev): -42.2578 -42.2578 -42.2578 -42.2578 -42.2190 -42.2190 -42.2190 -42.2190 -41.8841 -41.8841 -41.8841 -41.8841 -5.8914 -5.8914 -5.8914 -5.8914 0.9557 0.9557 0.9557 0.9557 2.9547 2.9547 2.9547 2.9547 2.9974 2.9974 2.9974 2.9974 6.9789 6.9789 6.9789 6.9789 7.0822 7.0822 7.0822 7.0822 k = 0.0465 0.0269 0.2798 ( 13910 PWs) bands (ev): -42.2578 -42.2578 -42.2578 -42.2578 -42.2191 -42.2191 -42.2191 -42.2191 -41.8841 -41.8841 -41.8841 -41.8841 -5.8881 -5.8881 -5.8881 -5.8881 0.9593 0.9593 0.9593 0.9593 2.9206 2.9206 2.9206 2.9206 2.9793 2.9793 2.9793 2.9793 6.9767 6.9767 6.9767 6.9767 7.0978 7.0978 7.0978 7.0978 k = 0.0581 0.0336 0.2798 ( 13896 PWs) bands (ev): -42.2577 -42.2577 -42.2577 -42.2577 -42.2191 -42.2191 -42.2191 -42.2191 -41.8841 -41.8841 -41.8841 -41.8841 -5.8838 -5.8838 -5.8838 -5.8838 0.9639 0.9639 0.9639 0.9639 2.8765 2.8765 2.8765 2.8765 2.9581 2.9581 2.9581 2.9581 6.9616 6.9616 6.9616 6.9616 7.1293 7.1293 7.1293 7.1293 k = 0.0698 0.0403 0.2798 ( 13898 PWs) bands (ev): -42.2576 -42.2576 -42.2576 -42.2576 -42.2192 -42.2192 -42.2192 -42.2192 -41.8841 -41.8841 -41.8841 -41.8841 -5.8786 -5.8786 -5.8786 -5.8786 0.9693 0.9693 0.9693 0.9693 2.8238 2.8238 2.8238 2.8238 2.9339 2.9339 2.9339 2.9339 6.9367 6.9367 6.9367 6.9367 7.1725 7.1725 7.1725 7.1725 k = 0.0814 0.0470 0.2798 ( 13894 PWs) bands (ev): -42.2575 -42.2575 -42.2575 -42.2575 -42.2193 -42.2193 -42.2193 -42.2193 -41.8841 -41.8841 -41.8841 -41.8841 -5.8726 -5.8726 -5.8726 -5.8726 0.9756 0.9756 0.9756 0.9756 2.7636 2.7636 2.7636 2.7636 2.9066 2.9066 2.9066 2.9066 6.9053 6.9053 6.9053 6.9053 7.2233 7.2233 7.2233 7.2233 k = 0.0930 0.0537 0.2798 ( 13902 PWs) bands (ev): -42.2574 -42.2574 -42.2574 -42.2574 -42.2193 -42.2193 -42.2193 -42.2193 -41.8841 -41.8841 -41.8841 -41.8841 -5.8656 -5.8656 -5.8656 -5.8656 0.9825 0.9825 0.9825 0.9825 2.6974 2.6974 2.6974 2.6974 2.8764 2.8764 2.8764 2.8764 6.8690 6.8690 6.8690 6.8690 7.2788 7.2788 7.2788 7.2788 k = 0.1047 0.0604 0.2798 ( 13898 PWs) bands (ev): -42.2572 -42.2572 -42.2572 -42.2572 -42.2194 -42.2194 -42.2194 -42.2194 -41.8842 -41.8842 -41.8842 -41.8842 -5.8578 -5.8578 -5.8578 -5.8578 0.9901 0.9901 0.9901 0.9901 2.6262 2.6262 2.6262 2.6262 2.8437 2.8437 2.8437 2.8437 6.8289 6.8289 6.8289 6.8289 7.3369 7.3369 7.3369 7.3369 k = 0.1163 0.0671 0.2798 ( 13892 PWs) bands (ev): -42.2571 -42.2571 -42.2571 -42.2571 -42.2196 -42.2196 -42.2196 -42.2196 -41.8842 -41.8842 -41.8842 -41.8842 -5.8491 -5.8491 -5.8491 -5.8491 0.9980 0.9980 0.9980 0.9980 2.5511 2.5511 2.5511 2.5511 2.8087 2.8087 2.8087 2.8087 6.7855 6.7855 6.7855 6.7855 7.3956 7.3956 7.3956 7.3956 k = 0.1279 0.0738 0.2798 ( 13886 PWs) bands (ev): -42.2569 -42.2569 -42.2569 -42.2569 -42.2197 -42.2197 -42.2197 -42.2197 -41.8842 -41.8842 -41.8842 -41.8842 -5.8397 -5.8397 -5.8397 -5.8397 1.0062 1.0062 1.0062 1.0062 2.4733 2.4733 2.4733 2.4733 2.7719 2.7719 2.7719 2.7719 6.7394 6.7394 6.7394 6.7394 7.4535 7.4535 7.4535 7.4535 k = 0.1395 0.0806 0.2798 ( 13902 PWs) bands (ev): -42.2567 -42.2567 -42.2567 -42.2567 -42.2198 -42.2198 -42.2198 -42.2198 -41.8842 -41.8842 -41.8842 -41.8842 -5.8295 -5.8295 -5.8295 -5.8295 1.0143 1.0143 1.0143 1.0143 2.3937 2.3937 2.3937 2.3937 2.7335 2.7335 2.7335 2.7335 6.6907 6.6907 6.6907 6.6907 7.5089 7.5089 7.5089 7.5089 k = 0.1512 0.0873 0.2798 ( 13888 PWs) bands (ev): -42.2565 -42.2565 -42.2565 -42.2565 -42.2200 -42.2200 -42.2200 -42.2200 -41.8842 -41.8842 -41.8842 -41.8842 -5.8185 -5.8185 -5.8185 -5.8185 1.0220 1.0220 1.0220 1.0220 2.3135 2.3135 2.3135 2.3135 2.6939 2.6939 2.6939 2.6939 6.6397 6.6397 6.6397 6.6397 7.5608 7.5608 7.5608 7.5608 k = 0.1628 0.0940 0.2798 ( 13886 PWs) bands (ev): -42.2564 -42.2564 -42.2564 -42.2564 -42.2201 -42.2201 -42.2201 -42.2201 -41.8843 -41.8843 -41.8843 -41.8843 -5.8069 -5.8069 -5.8069 -5.8069 1.0289 1.0289 1.0289 1.0289 2.2337 2.2337 2.2337 2.2337 2.6533 2.6533 2.6533 2.6533 6.5867 6.5867 6.5867 6.5867 7.6081 7.6081 7.6081 7.6081 k = 0.1744 0.1007 0.2798 ( 13898 PWs) bands (ev): -42.2561 -42.2561 -42.2561 -42.2561 -42.2203 -42.2203 -42.2203 -42.2203 -41.8843 -41.8843 -41.8843 -41.8843 -5.7946 -5.7946 -5.7946 -5.7946 1.0345 1.0345 1.0345 1.0345 2.1553 2.1553 2.1553 2.1553 2.6122 2.6122 2.6122 2.6122 6.5317 6.5317 6.5317 6.5317 7.6502 7.6502 7.6502 7.6502 k = 0.1860 0.1074 0.2798 ( 13898 PWs) bands (ev): -42.2559 -42.2559 -42.2559 -42.2559 -42.2204 -42.2204 -42.2204 -42.2204 -41.8843 -41.8843 -41.8843 -41.8843 -5.7818 -5.7818 -5.7818 -5.7818 1.0380 1.0380 1.0380 1.0380 2.0796 2.0796 2.0796 2.0796 2.5707 2.5707 2.5707 2.5707 6.4749 6.4749 6.4749 6.4749 7.6864 7.6864 7.6864 7.6864 k = 0.1977 0.1141 0.2798 ( 13900 PWs) bands (ev): -42.2557 -42.2557 -42.2557 -42.2557 -42.2206 -42.2206 -42.2206 -42.2206 -41.8844 -41.8844 -41.8844 -41.8844 -5.7684 -5.7684 -5.7684 -5.7684 1.0388 1.0388 1.0388 1.0388 2.0078 2.0078 2.0078 2.0078 2.5292 2.5292 2.5292 2.5292 6.4164 6.4164 6.4164 6.4164 7.7167 7.7167 7.7167 7.7167 k = 0.2093 0.1208 0.2798 ( 13908 PWs) bands (ev): -42.2555 -42.2555 -42.2555 -42.2555 -42.2208 -42.2208 -42.2208 -42.2208 -41.8844 -41.8844 -41.8844 -41.8844 -5.7546 -5.7546 -5.7546 -5.7546 1.0358 1.0358 1.0358 1.0358 1.9412 1.9412 1.9412 1.9412 2.4878 2.4878 2.4878 2.4878 6.3564 6.3564 6.3564 6.3564 7.7410 7.7410 7.7410 7.7410 k = 0.2209 0.1276 0.2798 ( 13908 PWs) bands (ev): -42.2552 -42.2552 -42.2552 -42.2552 -42.2210 -42.2210 -42.2210 -42.2210 -41.8844 -41.8844 -41.8844 -41.8844 -5.7403 -5.7403 -5.7403 -5.7403 1.0281 1.0281 1.0281 1.0281 1.8811 1.8811 1.8811 1.8811 2.4469 2.4469 2.4469 2.4469 6.2950 6.2950 6.2950 6.2950 7.7595 7.7595 7.7595 7.7595 k = 0.2326 0.1343 0.2798 ( 13916 PWs) bands (ev): -42.2550 -42.2550 -42.2550 -42.2550 -42.2212 -42.2212 -42.2212 -42.2212 -41.8844 -41.8844 -41.8844 -41.8844 -5.7256 -5.7256 -5.7256 -5.7256 1.0145 1.0145 1.0145 1.0145 1.8290 1.8290 1.8290 1.8290 2.4064 2.4064 2.4064 2.4064 6.2325 6.2325 6.2325 6.2325 7.7726 7.7726 7.7726 7.7726 k = 0.2442 0.1410 0.2798 ( 13900 PWs) bands (ev): -42.2547 -42.2547 -42.2547 -42.2547 -42.2214 -42.2214 -42.2214 -42.2214 -41.8845 -41.8845 -41.8845 -41.8845 -5.7107 -5.7107 -5.7107 -5.7107 0.9944 0.9944 0.9944 0.9944 1.7858 1.7858 1.7858 1.7858 2.3668 2.3668 2.3668 2.3668 6.1690 6.1690 6.1690 6.1690 7.7807 7.7807 7.7807 7.7807 k = 0.2558 0.1477 0.2798 ( 13920 PWs) bands (ev): -42.2545 -42.2545 -42.2545 -42.2545 -42.2216 -42.2216 -42.2216 -42.2216 -41.8845 -41.8845 -41.8845 -41.8845 -5.6956 -5.6956 -5.6956 -5.6956 0.9672 0.9672 0.9672 0.9672 1.7522 1.7522 1.7522 1.7522 2.3280 2.3280 2.3280 2.3280 6.1048 6.1048 6.1048 6.1048 7.7845 7.7845 7.7845 7.7845 k = 0.2674 0.1544 0.2798 ( 13928 PWs) bands (ev): -42.2542 -42.2542 -42.2542 -42.2542 -42.2218 -42.2218 -42.2218 -42.2218 -41.8845 -41.8845 -41.8845 -41.8845 -5.6803 -5.6803 -5.6803 -5.6803 0.9332 0.9332 0.9332 0.9332 1.7282 1.7282 1.7282 1.7282 2.2903 2.2903 2.2903 2.2903 6.0401 6.0401 6.0401 6.0401 7.7847 7.7847 7.7847 7.7847 k = 0.2791 0.1611 0.2798 ( 13944 PWs) bands (ev): -42.2539 -42.2539 -42.2539 -42.2539 -42.2220 -42.2220 -42.2220 -42.2220 -41.8846 -41.8846 -41.8846 -41.8846 -5.6650 -5.6650 -5.6650 -5.6650 0.8932 0.8932 0.8932 0.8932 1.7131 1.7131 1.7131 1.7131 2.2538 2.2538 2.2538 2.2538 5.9753 5.9753 5.9753 5.9753 7.7818 7.7818 7.7818 7.7818 k = 0.2907 0.1678 0.2798 ( 13946 PWs) bands (ev): -42.2537 -42.2537 -42.2537 -42.2537 -42.2222 -42.2222 -42.2222 -42.2222 -41.8846 -41.8846 -41.8846 -41.8846 -5.6497 -5.6497 -5.6497 -5.6497 0.8483 0.8483 0.8483 0.8483 1.7059 1.7059 1.7059 1.7059 2.2186 2.2186 2.2186 2.2186 5.9105 5.9105 5.9105 5.9105 7.7765 7.7765 7.7765 7.7765 k = 0.3023 0.1745 0.2798 ( 13950 PWs) bands (ev): -42.2534 -42.2534 -42.2534 -42.2534 -42.2224 -42.2224 -42.2224 -42.2224 -41.8846 -41.8846 -41.8846 -41.8846 -5.6346 -5.6346 -5.6346 -5.6346 0.7999 0.7999 0.7999 0.7999 1.7053 1.7053 1.7053 1.7053 2.1849 2.1849 2.1849 2.1849 5.8463 5.8463 5.8463 5.8463 7.7694 7.7694 7.7694 7.7694 k = 0.3140 0.1813 0.2798 ( 13946 PWs) bands (ev): -42.2532 -42.2532 -42.2532 -42.2532 -42.2226 -42.2226 -42.2226 -42.2226 -41.8847 -41.8847 -41.8847 -41.8847 -5.6196 -5.6196 -5.6196 -5.6196 0.7493 0.7493 0.7493 0.7493 1.7100 1.7100 1.7100 1.7100 2.1526 2.1526 2.1526 2.1526 5.7828 5.7828 5.7828 5.7828 7.7610 7.7610 7.7610 7.7610 k = 0.3256 0.1880 0.2798 ( 13952 PWs) bands (ev): -42.2529 -42.2529 -42.2529 -42.2529 -42.2228 -42.2228 -42.2228 -42.2228 -41.8847 -41.8847 -41.8847 -41.8847 -5.6049 -5.6049 -5.6049 -5.6049 0.6979 0.6979 0.6979 0.6979 1.7188 1.7188 1.7188 1.7188 2.1219 2.1219 2.1219 2.1219 5.7205 5.7205 5.7205 5.7205 7.7518 7.7518 7.7518 7.7518 k = 0.3372 0.1947 0.2798 ( 13948 PWs) bands (ev): -42.2527 -42.2527 -42.2527 -42.2527 -42.2230 -42.2230 -42.2230 -42.2230 -41.8847 -41.8847 -41.8847 -41.8847 -5.5906 -5.5906 -5.5906 -5.5906 0.6465 0.6465 0.6465 0.6465 1.7307 1.7307 1.7307 1.7307 2.0930 2.0930 2.0930 2.0930 5.6597 5.6597 5.6597 5.6597 7.7421 7.7421 7.7421 7.7421 k = 0.3488 0.2014 0.2798 ( 13936 PWs) bands (ev): -42.2524 -42.2524 -42.2524 -42.2524 -42.2232 -42.2232 -42.2232 -42.2232 -41.8847 -41.8847 -41.8847 -41.8847 -5.5767 -5.5767 -5.5767 -5.5767 0.5962 0.5962 0.5962 0.5962 1.7449 1.7449 1.7449 1.7449 2.0657 2.0657 2.0657 2.0657 5.6009 5.6009 5.6009 5.6009 7.7323 7.7323 7.7323 7.7323 k = 0.3605 0.2081 0.2798 ( 13944 PWs) bands (ev): -42.2522 -42.2522 -42.2522 -42.2522 -42.2234 -42.2234 -42.2234 -42.2234 -41.8848 -41.8848 -41.8848 -41.8848 -5.5635 -5.5635 -5.5635 -5.5635 0.5476 0.5476 0.5476 0.5476 1.7605 1.7605 1.7605 1.7605 2.0403 2.0403 2.0403 2.0403 5.5444 5.5444 5.5444 5.5444 7.7226 7.7226 7.7226 7.7226 k = 0.3721 0.2148 0.2798 ( 13940 PWs) bands (ev): -42.2520 -42.2520 -42.2520 -42.2520 -42.2236 -42.2236 -42.2236 -42.2236 -41.8848 -41.8848 -41.8848 -41.8848 -5.5509 -5.5509 -5.5509 -5.5509 0.5013 0.5013 0.5013 0.5013 1.7770 1.7770 1.7770 1.7770 2.0168 2.0168 2.0168 2.0168 5.4905 5.4905 5.4905 5.4905 7.7133 7.7133 7.7133 7.7133 k = 0.3837 0.2215 0.2798 ( 13936 PWs) bands (ev): -42.2518 -42.2518 -42.2518 -42.2518 -42.2237 -42.2237 -42.2237 -42.2237 -41.8848 -41.8848 -41.8848 -41.8848 -5.5390 -5.5390 -5.5390 -5.5390 0.4577 0.4577 0.4577 0.4577 1.7937 1.7937 1.7937 1.7937 1.9952 1.9952 1.9952 1.9952 5.4397 5.4397 5.4397 5.4397 7.7044 7.7044 7.7044 7.7044 k = 0.3953 0.2283 0.2798 ( 13940 PWs) bands (ev): -42.2516 -42.2516 -42.2516 -42.2516 -42.2239 -42.2239 -42.2239 -42.2239 -41.8848 -41.8848 -41.8848 -41.8848 -5.5279 -5.5279 -5.5279 -5.5279 0.4173 0.4173 0.4173 0.4173 1.8103 1.8103 1.8103 1.8103 1.9756 1.9756 1.9756 1.9756 5.3924 5.3924 5.3924 5.3924 7.6962 7.6962 7.6962 7.6962 k = 0.4070 0.2350 0.2798 ( 13940 PWs) bands (ev): -42.2514 -42.2514 -42.2514 -42.2514 -42.2240 -42.2240 -42.2240 -42.2240 -41.8849 -41.8849 -41.8849 -41.8849 -5.5178 -5.5178 -5.5178 -5.5178 0.3804 0.3804 0.3804 0.3804 1.8263 1.8263 1.8263 1.8263 1.9580 1.9580 1.9580 1.9580 5.3489 5.3489 5.3489 5.3489 7.6887 7.6887 7.6887 7.6887 k = 0.4186 0.2417 0.2798 ( 13936 PWs) bands (ev): -42.2512 -42.2512 -42.2512 -42.2512 -42.2242 -42.2242 -42.2242 -42.2242 -41.8849 -41.8849 -41.8849 -41.8849 -5.5087 -5.5087 -5.5087 -5.5087 0.3473 0.3473 0.3473 0.3473 1.8411 1.8411 1.8411 1.8411 1.9426 1.9426 1.9426 1.9426 5.3096 5.3096 5.3096 5.3096 7.6819 7.6819 7.6819 7.6819 k = 0.4302 0.2484 0.2798 ( 13930 PWs) bands (ev): -42.2511 -42.2511 -42.2511 -42.2511 -42.2243 -42.2243 -42.2243 -42.2243 -41.8849 -41.8849 -41.8849 -41.8849 -5.5006 -5.5006 -5.5006 -5.5006 0.3182 0.3182 0.3182 0.3182 1.8545 1.8545 1.8545 1.8545 1.9294 1.9294 1.9294 1.9294 5.2747 5.2747 5.2747 5.2747 7.6760 7.6760 7.6760 7.6760 k = 0.4419 0.2551 0.2798 ( 13938 PWs) bands (ev): -42.2510 -42.2510 -42.2510 -42.2510 -42.2244 -42.2244 -42.2244 -42.2244 -41.8849 -41.8849 -41.8849 -41.8849 -5.4937 -5.4937 -5.4937 -5.4937 0.2932 0.2932 0.2932 0.2932 1.8658 1.8658 1.8658 1.8658 1.9187 1.9187 1.9187 1.9187 5.2446 5.2446 5.2446 5.2446 7.6710 7.6710 7.6710 7.6710 k = 0.4535 0.2618 0.2798 ( 13938 PWs) bands (ev): -42.2509 -42.2509 -42.2509 -42.2509 -42.2245 -42.2245 -42.2245 -42.2245 -41.8849 -41.8849 -41.8849 -41.8849 -5.4879 -5.4879 -5.4879 -5.4879 0.2726 0.2726 0.2726 0.2726 1.8745 1.8745 1.8745 1.8745 1.9109 1.9109 1.9109 1.9109 5.2197 5.2197 5.2197 5.2197 7.6668 7.6668 7.6668 7.6668 k = 0.4651 0.2685 0.2798 ( 13924 PWs) bands (ev): -42.2508 -42.2508 -42.2508 -42.2508 -42.2245 -42.2245 -42.2245 -42.2245 -41.8849 -41.8849 -41.8849 -41.8849 -5.4834 -5.4834 -5.4834 -5.4834 0.2564 0.2564 0.2564 0.2564 1.8798 1.8798 1.8798 1.8798 1.9066 1.9066 1.9066 1.9066 5.2000 5.2000 5.2000 5.2000 7.6636 7.6636 7.6636 7.6636 k = 0.4767 0.2752 0.2798 ( 13940 PWs) bands (ev): -42.2507 -42.2507 -42.2507 -42.2507 -42.2246 -42.2246 -42.2246 -42.2246 -41.8849 -41.8849 -41.8849 -41.8849 -5.4801 -5.4801 -5.4801 -5.4801 0.2448 0.2448 0.2448 0.2448 1.8814 1.8814 1.8814 1.8814 1.9058 1.9058 1.9058 1.9058 5.1858 5.1858 5.1858 5.1858 7.6613 7.6613 7.6613 7.6613 k = 0.4884 0.2820 0.2798 ( 13952 PWs) bands (ev): -42.2507 -42.2507 -42.2507 -42.2507 -42.2246 -42.2246 -42.2246 -42.2246 -41.8849 -41.8849 -41.8849 -41.8849 -5.4781 -5.4781 -5.4781 -5.4781 0.2378 0.2378 0.2378 0.2378 1.8811 1.8811 1.8811 1.8811 1.9065 1.9065 1.9065 1.9065 5.1772 5.1772 5.1772 5.1772 7.6599 7.6599 7.6599 7.6599 k = 0.5000 0.2887 0.2798 ( 13944 PWs) bands (ev): -42.2507 -42.2507 -42.2507 -42.2507 -42.2246 -42.2246 -42.2246 -42.2246 -41.8849 -41.8849 -41.8849 -41.8849 -5.4775 -5.4775 -5.4775 -5.4775 0.2355 0.2355 0.2355 0.2355 1.8808 1.8808 1.8808 1.8808 1.9070 1.9070 1.9070 1.9070 5.1743 5.1743 5.1743 5.1743 7.6594 7.6594 7.6594 7.6594 k = 0.5000 0.2887 0.2798 ( 13944 PWs) bands (ev): -42.2507 -42.2507 -42.2507 -42.2507 -42.2246 -42.2246 -42.2246 -42.2246 -41.8849 -41.8849 -41.8849 -41.8849 -5.4775 -5.4775 -5.4775 -5.4775 0.2355 0.2355 0.2355 0.2355 1.8808 1.8808 1.8808 1.8808 1.9070 1.9070 1.9070 1.9070 5.1743 5.1743 5.1743 5.1743 7.6594 7.6594 7.6594 7.6594 k = 0.4933 0.3002 0.2798 ( 13944 PWs) bands (ev): -42.2507 -42.2507 -42.2507 -42.2507 -42.2246 -42.2246 -42.2246 -42.2246 -41.8849 -41.8849 -41.8849 -41.8849 -5.4772 -5.4772 -5.4772 -5.4772 0.2360 0.2360 0.2363 0.2363 1.8766 1.8766 1.8788 1.8788 1.9055 1.9055 1.9074 1.9074 5.1779 5.1779 5.1783 5.1783 7.6629 7.6629 7.6632 7.6632 k = 0.4867 0.3118 0.2798 ( 13942 PWs) bands (ev): -42.2507 -42.2507 -42.2507 -42.2507 -42.2246 -42.2246 -42.2246 -42.2246 -41.8849 -41.8849 -41.8849 -41.8849 -5.4766 -5.4766 -5.4766 -5.4766 0.2378 0.2378 0.2384 0.2384 1.8656 1.8656 1.8691 1.8691 1.9043 1.9043 1.9074 1.9074 5.1891 5.1891 5.1899 5.1899 7.6737 7.6737 7.6742 7.6742 k = 0.4800 0.3233 0.2798 ( 13942 PWs) bands (ev): -42.2507 -42.2507 -42.2507 -42.2507 -42.2246 -42.2246 -42.2246 -42.2246 -41.8849 -41.8849 -41.8849 -41.8849 -5.4756 -5.4756 -5.4756 -5.4756 0.2410 0.2410 0.2419 0.2419 1.8470 1.8470 1.8509 1.8509 1.9047 1.9047 1.9079 1.9079 5.2074 5.2074 5.2086 5.2086 7.6918 7.6918 7.6924 7.6924 k = 0.4733 0.3349 0.2798 ( 13950 PWs) bands (ev): -42.2506 -42.2506 -42.2506 -42.2506 -42.2247 -42.2247 -42.2247 -42.2247 -41.8849 -41.8849 -41.8849 -41.8849 -5.4742 -5.4742 -5.4742 -5.4742 0.2454 0.2454 0.2466 0.2466 1.8209 1.8209 1.8249 1.8249 1.9065 1.9065 1.9094 1.9094 5.2322 5.2322 5.2339 5.2339 7.7170 7.7170 7.7178 7.7178 k = 0.4667 0.3464 0.2798 ( 13938 PWs) bands (ev): -42.2506 -42.2506 -42.2506 -42.2506 -42.2247 -42.2247 -42.2247 -42.2247 -41.8849 -41.8849 -41.8849 -41.8849 -5.4723 -5.4723 -5.4723 -5.4723 0.2511 0.2511 0.2527 0.2527 1.7880 1.7880 1.7920 1.7920 1.9092 1.9092 1.9119 1.9119 5.2628 5.2628 5.2649 5.2649 7.7490 7.7490 7.7500 7.7500 k = 0.4600 0.3580 0.2798 ( 13938 PWs) bands (ev): -42.2506 -42.2506 -42.2506 -42.2506 -42.2247 -42.2247 -42.2247 -42.2247 -41.8849 -41.8849 -41.8849 -41.8849 -5.4702 -5.4702 -5.4702 -5.4702 0.2581 0.2581 0.2600 0.2600 1.7492 1.7492 1.7532 1.7532 1.9126 1.9126 1.9151 1.9151 5.2982 5.2982 5.3007 5.3007 7.7873 7.7873 7.7884 7.7884 k = 0.4533 0.3695 0.2798 ( 13954 PWs) bands (ev): -42.2505 -42.2505 -42.2505 -42.2505 -42.2248 -42.2248 -42.2248 -42.2248 -41.8849 -41.8849 -41.8849 -41.8849 -5.4677 -5.4677 -5.4677 -5.4677 0.2664 0.2664 0.2686 0.2686 1.7051 1.7051 1.7094 1.7094 1.9166 1.9166 1.9190 1.9190 5.3374 5.3374 5.3403 5.3403 7.8302 7.8302 7.8311 7.8311 k = 0.4467 0.3811 0.2798 ( 13962 PWs) bands (ev): -42.2505 -42.2505 -42.2505 -42.2505 -42.2248 -42.2248 -42.2248 -42.2248 -41.8849 -41.8849 -41.8849 -41.8849 -5.4648 -5.4648 -5.4648 -5.4648 0.2759 0.2759 0.2784 0.2784 1.6569 1.6569 1.6614 1.6614 1.9212 1.9212 1.9236 1.9236 5.3793 5.3793 5.3826 5.3826 7.8725 7.8725 7.8729 7.8729 k = 0.4400 0.3926 0.2798 ( 13966 PWs) bands (ev): -42.2504 -42.2504 -42.2504 -42.2504 -42.2249 -42.2249 -42.2249 -42.2249 -41.8850 -41.8850 -41.8850 -41.8850 -5.4618 -5.4618 -5.4618 -5.4618 0.2865 0.2865 0.2895 0.2895 1.6052 1.6052 1.6100 1.6100 1.9263 1.9263 1.9286 1.9286 5.4230 5.4230 5.4267 5.4267 7.8983 7.8983 7.8991 7.8991 k = 0.4333 0.4041 0.2798 ( 13976 PWs) bands (ev): -42.2504 -42.2504 -42.2504 -42.2504 -42.2249 -42.2249 -42.2249 -42.2249 -41.8850 -41.8850 -41.8850 -41.8850 -5.4584 -5.4584 -5.4584 -5.4584 0.2983 0.2983 0.3017 0.3017 1.5509 1.5509 1.5560 1.5560 1.9318 1.9318 1.9340 1.9340 5.4674 5.4674 5.4715 5.4715 7.8804 7.8804 7.8825 7.8825 k = 0.4267 0.4157 0.2798 ( 13980 PWs) bands (ev): -42.2503 -42.2503 -42.2503 -42.2503 -42.2250 -42.2250 -42.2250 -42.2250 -41.8850 -41.8850 -41.8850 -41.8850 -5.4549 -5.4549 -5.4549 -5.4549 0.3112 0.3112 0.3150 0.3150 1.4948 1.4948 1.5004 1.5004 1.9376 1.9376 1.9399 1.9399 5.5116 5.5116 5.5161 5.5161 7.8233 7.8233 7.8257 7.8257 k = 0.4200 0.4272 0.2798 ( 13988 PWs) bands (ev): -42.2502 -42.2502 -42.2502 -42.2502 -42.2250 -42.2250 -42.2250 -42.2250 -41.8850 -41.8850 -41.8850 -41.8850 -5.4513 -5.4513 -5.4513 -5.4513 0.3251 0.3251 0.3295 0.3295 1.4376 1.4376 1.4437 1.4437 1.9438 1.9438 1.9460 1.9460 5.5547 5.5547 5.5596 5.5596 7.7515 7.7515 7.7538 7.7538 k = 0.4133 0.4388 0.2798 ( 13998 PWs) bands (ev): -42.2502 -42.2502 -42.2502 -42.2502 -42.2251 -42.2251 -42.2251 -42.2251 -41.8850 -41.8850 -41.8850 -41.8850 -5.4475 -5.4475 -5.4475 -5.4475 0.3399 0.3399 0.3449 0.3449 1.3801 1.3801 1.3867 1.3867 1.9501 1.9501 1.9524 1.9524 5.5961 5.5961 5.6014 5.6014 7.6768 7.6768 7.6789 7.6789 k = 0.4067 0.4503 0.2798 ( 13990 PWs) bands (ev): -42.2501 -42.2501 -42.2501 -42.2501 -42.2251 -42.2251 -42.2251 -42.2251 -41.8850 -41.8850 -41.8850 -41.8850 -5.4437 -5.4437 -5.4437 -5.4437 0.3555 0.3555 0.3611 0.3611 1.3229 1.3229 1.3301 1.3301 1.9565 1.9565 1.9588 1.9588 5.6351 5.6351 5.6408 5.6408 7.6037 7.6037 7.6055 7.6055 k = 0.4000 0.4619 0.2798 ( 13976 PWs) bands (ev): -42.2500 -42.2500 -42.2500 -42.2500 -42.2252 -42.2252 -42.2252 -42.2252 -41.8850 -41.8850 -41.8850 -41.8850 -5.4399 -5.4399 -5.4399 -5.4399 0.3718 0.3718 0.3782 0.3782 1.2666 1.2666 1.2746 1.2746 1.9630 1.9630 1.9653 1.9653 5.6712 5.6712 5.6772 5.6772 7.5341 7.5341 7.5357 7.5357 k = 0.3933 0.4734 0.2798 ( 13988 PWs) bands (ev): -42.2500 -42.2500 -42.2500 -42.2500 -42.2252 -42.2252 -42.2252 -42.2252 -41.8850 -41.8850 -41.8850 -41.8850 -5.4362 -5.4362 -5.4362 -5.4362 0.3886 0.3886 0.3958 0.3958 1.2120 1.2120 1.2207 1.2207 1.9693 1.9693 1.9717 1.9717 5.7039 5.7039 5.7103 5.7103 7.4693 7.4693 7.4706 7.4706 k = 0.3867 0.4850 0.2798 ( 14008 PWs) bands (ev): -42.2499 -42.2499 -42.2499 -42.2499 -42.2253 -42.2253 -42.2253 -42.2253 -41.8850 -41.8850 -41.8850 -41.8850 -5.4326 -5.4326 -5.4326 -5.4326 0.4057 0.4057 0.4138 0.4138 1.1596 1.1596 1.1693 1.1693 1.9755 1.9755 1.9779 1.9779 5.7328 5.7328 5.7396 5.7396 7.4101 7.4101 7.4112 7.4112 k = 0.3800 0.4965 0.2798 ( 13988 PWs) bands (ev): -42.2498 -42.2498 -42.2498 -42.2498 -42.2253 -42.2253 -42.2253 -42.2253 -41.8850 -41.8850 -41.8850 -41.8850 -5.4292 -5.4292 -5.4292 -5.4292 0.4227 0.4227 0.4319 0.4319 1.1101 1.1101 1.1209 1.1209 1.9814 1.9814 1.9838 1.9838 5.7579 5.7579 5.7650 5.7650 7.3572 7.3572 7.3581 7.3581 k = 0.3733 0.5081 0.2798 ( 13994 PWs) bands (ev): -42.2498 -42.2498 -42.2498 -42.2498 -42.2254 -42.2254 -42.2254 -42.2254 -41.8850 -41.8850 -41.8850 -41.8850 -5.4261 -5.4261 -5.4261 -5.4261 0.4392 0.4392 0.4496 0.4496 1.0644 1.0644 1.0763 1.0763 1.9869 1.9869 1.9893 1.9893 5.7788 5.7788 5.7862 5.7862 7.3110 7.3110 7.3117 7.3117 k = 0.3667 0.5196 0.2798 ( 13966 PWs) bands (ev): -42.2497 -42.2497 -42.2497 -42.2497 -42.2254 -42.2254 -42.2254 -42.2254 -41.8850 -41.8850 -41.8850 -41.8850 -5.4233 -5.4233 -5.4233 -5.4233 0.4548 0.4548 0.4664 0.4664 1.0232 1.0232 1.0363 1.0363 1.9918 1.9918 1.9943 1.9943 5.7957 5.7957 5.8033 5.8033 7.2720 7.2720 7.2725 7.2725 k = 0.3600 0.5312 0.2798 ( 13970 PWs) bands (ev): -42.2497 -42.2497 -42.2497 -42.2497 -42.2255 -42.2255 -42.2255 -42.2255 -41.8850 -41.8850 -41.8850 -41.8850 -5.4208 -5.4208 -5.4208 -5.4208 0.4688 0.4688 0.4818 0.4818 0.9874 0.9874 1.0019 1.0019 1.9961 1.9961 1.9987 1.9987 5.8086 5.8086 5.8164 5.8164 7.2402 7.2402 7.2406 7.2406 k = 0.3533 0.5427 0.2798 ( 13974 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8850 -41.8850 -41.8850 -41.8850 -5.4188 -5.4188 -5.4188 -5.4188 0.4805 0.4805 0.4948 0.4948 0.9581 0.9581 0.9739 0.9739 1.9997 1.9997 2.0022 2.0022 5.8177 5.8177 5.8257 5.8257 7.2159 7.2159 7.2162 7.2162 k = 0.3467 0.5543 0.2798 ( 13978 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8850 -41.8850 -41.8850 -41.8850 -5.4173 -5.4173 -5.4173 -5.4173 0.4893 0.4893 0.5047 0.5047 0.9364 0.9364 0.9533 0.9533 2.0024 2.0024 2.0049 2.0049 5.8236 5.8236 5.8317 5.8317 7.1989 7.1989 7.1991 7.1991 k = 0.3400 0.5658 0.2798 ( 13970 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8850 -41.8850 -41.8850 -41.8850 -5.4164 -5.4164 -5.4163 -5.4163 0.4946 0.4946 0.5107 0.5107 0.9231 0.9231 0.9408 0.9408 2.0040 2.0040 2.0066 2.0066 5.8266 5.8266 5.8348 5.8348 7.1890 7.1890 7.1891 7.1891 k = 0.3333 0.5774 0.2798 ( 13968 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8850 -41.8850 -41.8850 -41.8850 -5.4160 -5.4160 -5.4160 -5.4160 0.4963 0.4963 0.5127 0.5127 0.9187 0.9187 0.9366 0.9366 2.0046 2.0046 2.0072 2.0072 5.8275 5.8275 5.8357 5.8357 7.1857 7.1857 7.1858 7.1858 k = 0.3333 0.5774 0.2798 ( 13968 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8850 -41.8850 -41.8850 -41.8850 -5.4160 -5.4160 -5.4160 -5.4160 0.4963 0.4963 0.5127 0.5127 0.9187 0.9187 0.9366 0.9366 2.0046 2.0046 2.0072 2.0072 5.8275 5.8275 5.8357 5.8357 7.1857 7.1857 7.1858 7.1858 k = 0.3267 0.5658 0.2798 ( 13970 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8850 -41.8850 -41.8850 -41.8850 -5.4164 -5.4164 -5.4164 -5.4164 0.4948 0.4948 0.5110 0.5110 0.9229 0.9229 0.9406 0.9406 2.0040 2.0040 2.0066 2.0066 5.8268 5.8268 5.8350 5.8350 7.1888 7.1888 7.1889 7.1889 k = 0.3200 0.5543 0.2798 ( 13978 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8850 -41.8850 -41.8850 -41.8850 -5.4174 -5.4174 -5.4174 -5.4174 0.4909 0.4909 0.5064 0.5064 0.9351 0.9351 0.9521 0.9521 2.0021 2.0021 2.0047 2.0047 5.8254 5.8254 5.8336 5.8336 7.1976 7.1976 7.1978 7.1978 k = 0.3133 0.5427 0.2798 ( 13982 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8850 -41.8850 -41.8850 -41.8850 -5.4192 -5.4192 -5.4192 -5.4192 0.4856 0.4856 0.5002 0.5002 0.9540 0.9540 0.9701 0.9701 1.9989 1.9989 2.0014 2.0014 5.8239 5.8239 5.8320 5.8320 7.2117 7.2117 7.2119 7.2119 k = 0.3067 0.5312 0.2798 ( 13978 PWs) bands (ev): -42.2497 -42.2497 -42.2497 -42.2497 -42.2255 -42.2255 -42.2255 -42.2255 -41.8850 -41.8850 -41.8850 -41.8850 -5.4219 -5.4219 -5.4219 -5.4219 0.4801 0.4801 0.4936 0.4936 0.9785 0.9785 0.9935 0.9935 1.9943 1.9943 1.9968 1.9968 5.8230 5.8230 5.8310 5.8310 7.2304 7.2304 7.2307 7.2307 k = 0.3000 0.5196 0.2798 ( 13974 PWs) bands (ev): -42.2498 -42.2498 -42.2498 -42.2498 -42.2254 -42.2254 -42.2254 -42.2254 -41.8850 -41.8850 -41.8850 -41.8850 -5.4253 -5.4253 -5.4253 -5.4253 0.4753 0.4753 0.4878 0.4878 1.0076 1.0076 1.0216 1.0216 1.9882 1.9882 1.9907 1.9907 5.8233 5.8233 5.8311 5.8311 7.2532 7.2532 7.2536 7.2536 k = 0.2933 0.5081 0.2798 ( 13974 PWs) bands (ev): -42.2498 -42.2498 -42.2498 -42.2498 -42.2253 -42.2253 -42.2253 -42.2253 -41.8850 -41.8850 -41.8850 -41.8850 -5.4296 -5.4296 -5.4296 -5.4296 0.4721 0.4721 0.4835 0.4835 1.0405 1.0405 1.0534 1.0534 1.9807 1.9807 1.9831 1.9831 5.8253 5.8253 5.8330 5.8330 7.2797 7.2797 7.2802 7.2802 k = 0.2867 0.4965 0.2798 ( 13966 PWs) bands (ev): -42.2499 -42.2499 -42.2499 -42.2499 -42.2253 -42.2253 -42.2253 -42.2253 -41.8850 -41.8850 -41.8850 -41.8850 -5.4347 -5.4347 -5.4347 -5.4347 0.4709 0.4709 0.4815 0.4815 1.0765 1.0765 1.0885 1.0885 1.9718 1.9718 1.9741 1.9741 5.8295 5.8295 5.8369 5.8369 7.3092 7.3092 7.3099 7.3099 k = 0.2800 0.4850 0.2798 ( 13958 PWs) bands (ev): -42.2500 -42.2500 -42.2500 -42.2500 -42.2252 -42.2252 -42.2252 -42.2252 -41.8850 -41.8850 -41.8850 -41.8850 -5.4408 -5.4408 -5.4408 -5.4408 0.4724 0.4724 0.4822 0.4822 1.1151 1.1151 1.1263 1.1263 1.9615 1.9615 1.9638 1.9638 5.8362 5.8362 5.8434 5.8434 7.3414 7.3414 7.3422 7.3422 k = 0.2733 0.4734 0.2798 ( 13962 PWs) bands (ev): -42.2502 -42.2502 -42.2502 -42.2502 -42.2251 -42.2251 -42.2251 -42.2251 -41.8850 -41.8850 -41.8850 -41.8850 -5.4477 -5.4477 -5.4477 -5.4477 0.4769 0.4769 0.4859 0.4859 1.1561 1.1561 1.1664 1.1664 1.9499 1.9499 1.9521 1.9521 5.8457 5.8457 5.8527 5.8527 7.3757 7.3757 7.3766 7.3766 k = 0.2667 0.4619 0.2798 ( 13972 PWs) bands (ev): -42.2503 -42.2503 -42.2503 -42.2503 -42.2250 -42.2250 -42.2250 -42.2250 -41.8850 -41.8850 -41.8850 -41.8850 -5.4554 -5.4554 -5.4554 -5.4554 0.4845 0.4845 0.4928 0.4928 1.1990 1.1990 1.2087 1.2087 1.9371 1.9371 1.9391 1.9391 5.8582 5.8582 5.8650 5.8650 7.4116 7.4116 7.4126 7.4126 k = 0.2600 0.4503 0.2798 ( 13980 PWs) bands (ev): -42.2505 -42.2505 -42.2505 -42.2505 -42.2248 -42.2248 -42.2248 -42.2248 -41.8850 -41.8850 -41.8850 -41.8850 -5.4640 -5.4640 -5.4640 -5.4640 0.4955 0.4955 0.5031 0.5031 1.2438 1.2438 1.2527 1.2527 1.9232 1.9232 1.9251 1.9251 5.8738 5.8738 5.8804 5.8804 7.4485 7.4485 7.4496 7.4496 k = 0.2533 0.4388 0.2798 ( 13978 PWs) bands (ev): -42.2506 -42.2506 -42.2506 -42.2506 -42.2247 -42.2247 -42.2247 -42.2247 -41.8849 -41.8849 -41.8849 -41.8849 -5.4735 -5.4735 -5.4735 -5.4735 0.5098 0.5098 0.5169 0.5169 1.2901 1.2901 1.2984 1.2984 1.9084 1.9084 1.9101 1.9101 5.8926 5.8926 5.8990 5.8990 7.4857 7.4857 7.4870 7.4870 k = 0.2467 0.4272 0.2798 ( 13970 PWs) bands (ev): -42.2508 -42.2508 -42.2508 -42.2508 -42.2245 -42.2245 -42.2245 -42.2245 -41.8849 -41.8849 -41.8849 -41.8849 -5.4837 -5.4837 -5.4837 -5.4837 0.5275 0.5275 0.5341 0.5341 1.3379 1.3379 1.3455 1.3455 1.8929 1.8929 1.8943 1.8943 5.9146 5.9146 5.9207 5.9207 7.5226 7.5226 7.5239 7.5239 k = 0.2400 0.4157 0.2798 ( 13958 PWs) bands (ev): -42.2510 -42.2510 -42.2510 -42.2510 -42.2244 -42.2244 -42.2244 -42.2244 -41.8849 -41.8849 -41.8849 -41.8849 -5.4948 -5.4948 -5.4947 -5.4947 0.5486 0.5486 0.5547 0.5547 1.3870 1.3870 1.3938 1.3938 1.8769 1.8769 1.8781 1.8781 5.9397 5.9397 5.9456 5.9456 7.5581 7.5581 7.5594 7.5594 k = 0.2333 0.4041 0.2798 ( 13950 PWs) bands (ev): -42.2512 -42.2512 -42.2512 -42.2512 -42.2242 -42.2242 -42.2242 -42.2242 -41.8849 -41.8849 -41.8849 -41.8849 -5.5065 -5.5065 -5.5065 -5.5065 0.5729 0.5729 0.5785 0.5785 1.4372 1.4372 1.4432 1.4432 1.8608 1.8608 1.8616 1.8616 5.9679 5.9679 5.9736 5.9736 7.5910 7.5910 7.5924 7.5924 k = 0.2267 0.3926 0.2798 ( 13944 PWs) bands (ev): -42.2514 -42.2514 -42.2514 -42.2514 -42.2240 -42.2240 -42.2240 -42.2240 -41.8849 -41.8849 -41.8849 -41.8849 -5.5189 -5.5189 -5.5189 -5.5189 0.6003 0.6003 0.6055 0.6055 1.4883 1.4883 1.4934 1.4934 1.8450 1.8450 1.8452 1.8452 5.9989 5.9989 6.0044 6.0044 7.6201 7.6201 7.6215 7.6215 k = 0.2200 0.3811 0.2798 ( 13942 PWs) bands (ev): -42.2516 -42.2516 -42.2516 -42.2516 -42.2238 -42.2238 -42.2238 -42.2238 -41.8848 -41.8848 -41.8848 -41.8848 -5.5319 -5.5319 -5.5319 -5.5319 0.6306 0.6306 0.6353 0.6353 1.5401 1.5401 1.5441 1.5441 1.8296 1.8296 1.8302 1.8302 6.0327 6.0327 6.0380 6.0380 7.6436 7.6436 7.6449 7.6449 k = 0.2133 0.3695 0.2798 ( 13942 PWs) bands (ev): -42.2519 -42.2519 -42.2519 -42.2519 -42.2236 -42.2236 -42.2236 -42.2236 -41.8848 -41.8848 -41.8848 -41.8848 -5.5455 -5.5455 -5.5455 -5.5455 0.6635 0.6635 0.6678 0.6678 1.5920 1.5920 1.5944 1.5944 1.8153 1.8153 1.8172 1.8172 6.0691 6.0691 6.0741 6.0741 7.6599 7.6599 7.6611 7.6611 k = 0.2067 0.3580 0.2798 ( 13934 PWs) bands (ev): -42.2521 -42.2521 -42.2521 -42.2521 -42.2234 -42.2234 -42.2234 -42.2234 -41.8848 -41.8848 -41.8848 -41.8848 -5.5595 -5.5595 -5.5595 -5.5595 0.6986 0.6986 0.7025 0.7025 1.6428 1.6428 1.6431 1.6431 1.8038 1.8038 1.8080 1.8080 6.1076 6.1076 6.1124 6.1124 7.6677 7.6677 7.6685 7.6685 k = 0.2000 0.3464 0.2798 ( 13956 PWs) bands (ev): -42.2524 -42.2524 -42.2524 -42.2524 -42.2232 -42.2232 -42.2232 -42.2232 -41.8848 -41.8848 -41.8848 -41.8848 -5.5740 -5.5740 -5.5740 -5.5740 0.7355 0.7355 0.7390 0.7390 1.6854 1.6854 1.6901 1.6901 1.7988 1.7988 1.8071 1.8071 6.1482 6.1482 6.1528 6.1528 7.6660 7.6660 7.6665 7.6665 k = 0.1933 0.3349 0.2798 ( 13944 PWs) bands (ev): -42.2526 -42.2526 -42.2526 -42.2526 -42.2230 -42.2230 -42.2230 -42.2230 -41.8847 -41.8847 -41.8847 -41.8847 -5.5889 -5.5889 -5.5889 -5.5889 0.7736 0.7736 0.7767 0.7767 1.7139 1.7139 1.7236 1.7236 1.8100 1.8100 1.8231 1.8231 6.1906 6.1906 6.1949 6.1949 7.6551 7.6551 7.6552 7.6552 k = 0.1867 0.3233 0.2798 ( 13934 PWs) bands (ev): -42.2529 -42.2529 -42.2529 -42.2529 -42.2228 -42.2228 -42.2228 -42.2228 -41.8847 -41.8847 -41.8847 -41.8847 -5.6040 -5.6040 -5.6040 -5.6040 0.8122 0.8122 0.8149 0.8149 1.7256 1.7256 1.7360 1.7360 1.8459 1.8459 1.8593 1.8593 6.2343 6.2343 6.2384 6.2384 7.6356 7.6356 7.6359 7.6359 k = 0.1800 0.3118 0.2798 ( 13950 PWs) bands (ev): -42.2532 -42.2532 -42.2532 -42.2532 -42.2226 -42.2226 -42.2226 -42.2226 -41.8847 -41.8847 -41.8847 -41.8847 -5.6194 -5.6194 -5.6194 -5.6194 0.8506 0.8506 0.8529 0.8529 1.7296 1.7296 1.7389 1.7389 1.8954 1.8954 1.9073 1.9073 6.2791 6.2791 6.2830 6.2830 7.6094 7.6094 7.6100 7.6100 k = 0.1733 0.3002 0.2798 ( 13950 PWs) bands (ev): -42.2534 -42.2534 -42.2534 -42.2534 -42.2224 -42.2224 -42.2224 -42.2224 -41.8846 -41.8846 -41.8846 -41.8846 -5.6349 -5.6349 -5.6349 -5.6349 0.8877 0.8877 0.8896 0.8896 1.7336 1.7336 1.7419 1.7419 1.9497 1.9497 1.9603 1.9603 6.3247 6.3247 6.3284 6.3284 7.5783 7.5783 7.5791 7.5791 k = 0.1667 0.2887 0.2798 ( 13926 PWs) bands (ev): -42.2537 -42.2537 -42.2537 -42.2537 -42.2222 -42.2222 -42.2222 -42.2222 -41.8846 -41.8846 -41.8846 -41.8846 -5.6505 -5.6505 -5.6505 -5.6505 0.9227 0.9227 0.9242 0.9242 1.7412 1.7412 1.7489 1.7489 2.0060 2.0060 2.0156 2.0156 6.3708 6.3708 6.3742 6.3742 7.5438 7.5438 7.5449 7.5449 k = 0.1600 0.2771 0.2798 ( 13938 PWs) bands (ev): -42.2540 -42.2540 -42.2540 -42.2540 -42.2220 -42.2220 -42.2220 -42.2220 -41.8846 -41.8846 -41.8846 -41.8846 -5.6661 -5.6661 -5.6661 -5.6661 0.9544 0.9544 0.9555 0.9555 1.7543 1.7543 1.7615 1.7615 2.0632 2.0632 2.0720 2.0720 6.4169 6.4169 6.4201 6.4201 7.5074 7.5074 7.5086 7.5086 k = 0.1533 0.2656 0.2798 ( 13938 PWs) bands (ev): -42.2542 -42.2542 -42.2542 -42.2542 -42.2218 -42.2218 -42.2218 -42.2218 -41.8845 -41.8845 -41.8845 -41.8845 -5.6817 -5.6817 -5.6817 -5.6817 0.9818 0.9818 0.9827 0.9827 1.7742 1.7742 1.7812 1.7812 2.1208 2.1208 2.1290 2.1290 6.4629 6.4629 6.4658 6.4658 7.4700 7.4700 7.4714 7.4714 k = 0.1467 0.2540 0.2798 ( 13926 PWs) bands (ev): -42.2545 -42.2545 -42.2545 -42.2545 -42.2216 -42.2216 -42.2216 -42.2216 -41.8845 -41.8845 -41.8845 -41.8845 -5.6971 -5.6971 -5.6971 -5.6971 1.0044 1.0044 1.0050 1.0050 1.8018 1.8018 1.8085 1.8085 2.1784 2.1784 2.1862 2.1862 6.5083 6.5083 6.5110 6.5110 7.4325 7.4325 7.4340 7.4340 k = 0.1400 0.2425 0.2798 ( 13916 PWs) bands (ev): -42.2547 -42.2547 -42.2547 -42.2547 -42.2214 -42.2214 -42.2214 -42.2214 -41.8845 -41.8845 -41.8845 -41.8845 -5.7123 -5.7123 -5.7123 -5.7123 1.0217 1.0217 1.0221 1.0221 1.8375 1.8375 1.8439 1.8439 2.2360 2.2360 2.2433 2.2433 6.5528 6.5528 6.5554 6.5554 7.3955 7.3955 7.3970 7.3970 k = 0.1333 0.2309 0.2798 ( 13928 PWs) bands (ev): -42.2550 -42.2550 -42.2550 -42.2550 -42.2212 -42.2212 -42.2212 -42.2212 -41.8844 -41.8844 -41.8844 -41.8844 -5.7272 -5.7272 -5.7272 -5.7272 1.0339 1.0339 1.0341 1.0341 1.8809 1.8809 1.8872 1.8872 2.2932 2.2932 2.3001 2.3001 6.5962 6.5962 6.5986 6.5986 7.3595 7.3595 7.3610 7.3610 k = 0.1267 0.2194 0.2798 ( 13924 PWs) bands (ev): -42.2552 -42.2552 -42.2552 -42.2552 -42.2210 -42.2210 -42.2210 -42.2210 -41.8844 -41.8844 -41.8844 -41.8844 -5.7418 -5.7418 -5.7418 -5.7418 1.0412 1.0412 1.0413 1.0413 1.9317 1.9317 1.9377 1.9377 2.3498 2.3498 2.3564 2.3564 6.6383 6.6383 6.6404 6.6404 7.3247 7.3247 7.3262 7.3262 k = 0.1200 0.2078 0.2798 ( 13924 PWs) bands (ev): -42.2555 -42.2555 -42.2555 -42.2555 -42.2208 -42.2208 -42.2208 -42.2208 -41.8844 -41.8844 -41.8844 -41.8844 -5.7561 -5.7561 -5.7561 -5.7561 1.0444 1.0444 1.0444 1.0444 1.9891 1.9891 1.9948 1.9948 2.4057 2.4057 2.4119 2.4119 6.6788 6.6788 6.6807 6.6807 7.2915 7.2915 7.2930 7.2930 k = 0.1133 0.1963 0.2798 ( 13918 PWs) bands (ev): -42.2557 -42.2557 -42.2557 -42.2557 -42.2206 -42.2206 -42.2206 -42.2206 -41.8844 -41.8844 -41.8844 -41.8844 -5.7698 -5.7698 -5.7698 -5.7698 1.0441 1.0441 1.0441 1.0441 2.0519 2.0519 2.0574 2.0574 2.4605 2.4605 2.4665 2.4665 6.7176 6.7176 6.7193 6.7193 7.2600 7.2600 7.2615 7.2615 k = 0.1067 0.1848 0.2798 ( 13902 PWs) bands (ev): -42.2560 -42.2560 -42.2560 -42.2560 -42.2204 -42.2204 -42.2204 -42.2204 -41.8843 -41.8843 -41.8843 -41.8843 -5.7831 -5.7831 -5.7831 -5.7831 1.0411 1.0411 1.0411 1.0411 2.1193 2.1193 2.1245 2.1245 2.5142 2.5142 2.5198 2.5198 6.7544 6.7544 6.7559 6.7559 7.2305 7.2305 7.2319 7.2319 k = 0.1000 0.1732 0.2798 ( 13904 PWs) bands (ev): -42.2562 -42.2562 -42.2562 -42.2562 -42.2203 -42.2203 -42.2203 -42.2203 -41.8843 -41.8843 -41.8843 -41.8843 -5.7959 -5.7959 -5.7959 -5.7959 1.0360 1.0360 1.0361 1.0361 2.1902 2.1902 2.1951 2.1951 2.5664 2.5664 2.5717 2.5717 6.7893 6.7893 6.7906 6.7906 7.2029 7.2029 7.2043 7.2043 k = 0.0933 0.1617 0.2798 ( 13900 PWs) bands (ev): -42.2564 -42.2564 -42.2564 -42.2564 -42.2201 -42.2201 -42.2201 -42.2201 -41.8843 -41.8843 -41.8843 -41.8843 -5.8080 -5.8080 -5.8080 -5.8080 1.0295 1.0295 1.0296 1.0296 2.2637 2.2637 2.2683 2.2683 2.6170 2.6170 2.6220 2.6220 6.8221 6.8221 6.8233 6.8233 7.1774 7.1774 7.1787 7.1787 k = 0.0867 0.1501 0.2798 ( 13896 PWs) bands (ev): -42.2566 -42.2566 -42.2566 -42.2566 -42.2199 -42.2199 -42.2199 -42.2199 -41.8842 -41.8842 -41.8842 -41.8842 -5.8195 -5.8195 -5.8195 -5.8195 1.0221 1.0221 1.0221 1.0221 2.3387 2.3387 2.3430 2.3430 2.6656 2.6656 2.6703 2.6703 6.8528 6.8528 6.8538 6.8538 7.1541 7.1541 7.1553 7.1553 k = 0.0800 0.1386 0.2798 ( 13904 PWs) bands (ev): -42.2568 -42.2568 -42.2568 -42.2568 -42.2198 -42.2198 -42.2198 -42.2198 -41.8842 -41.8842 -41.8842 -41.8842 -5.8303 -5.8303 -5.8303 -5.8303 1.0141 1.0141 1.0141 1.0141 2.4144 2.4144 2.4184 2.4184 2.7121 2.7121 2.7165 2.7165 6.8814 6.8814 6.8822 6.8822 7.1328 7.1328 7.1340 7.1340 k = 0.0733 0.1270 0.2798 ( 13904 PWs) bands (ev): -42.2569 -42.2569 -42.2569 -42.2569 -42.2197 -42.2197 -42.2197 -42.2197 -41.8842 -41.8842 -41.8842 -41.8842 -5.8404 -5.8404 -5.8404 -5.8404 1.0058 1.0058 1.0058 1.0058 2.4897 2.4897 2.4935 2.4935 2.7562 2.7562 2.7602 2.7602 6.9078 6.9078 6.9085 6.9085 7.1138 7.1138 7.1148 7.1148 k = 0.0667 0.1155 0.2798 ( 13912 PWs) bands (ev): -42.2571 -42.2571 -42.2571 -42.2571 -42.2196 -42.2196 -42.2196 -42.2196 -41.8842 -41.8842 -41.8842 -41.8842 -5.8497 -5.8497 -5.8497 -5.8497 0.9976 0.9976 0.9976 0.9976 2.5638 2.5638 2.5673 2.5673 2.7976 2.7976 2.8013 2.8013 6.9318 6.9318 6.9325 6.9325 7.0969 7.0969 7.0979 7.0979 k = 0.0600 0.1039 0.2798 ( 13900 PWs) bands (ev): -42.2572 -42.2572 -42.2572 -42.2572 -42.2194 -42.2194 -42.2194 -42.2194 -41.8842 -41.8842 -41.8842 -41.8842 -5.8583 -5.8583 -5.8583 -5.8583 0.9897 0.9897 0.9897 0.9897 2.6356 2.6356 2.6388 2.6388 2.8361 2.8361 2.8394 2.8394 6.9534 6.9534 6.9539 6.9539 7.0824 7.0824 7.0834 7.0834 k = 0.0533 0.0924 0.2798 ( 13896 PWs) bands (ev): -42.2574 -42.2574 -42.2574 -42.2574 -42.2193 -42.2193 -42.2193 -42.2193 -41.8841 -41.8841 -41.8841 -41.8841 -5.8660 -5.8660 -5.8660 -5.8660 0.9822 0.9822 0.9822 0.9822 2.7041 2.7041 2.7070 2.7070 2.8715 2.8715 2.8745 2.8745 6.9719 6.9719 6.9724 6.9724 7.0706 7.0706 7.0715 7.0715 k = 0.0467 0.0808 0.2798 ( 13892 PWs) bands (ev): -42.2575 -42.2575 -42.2575 -42.2575 -42.2193 -42.2193 -42.2193 -42.2193 -41.8841 -41.8841 -41.8841 -41.8841 -5.8729 -5.8729 -5.8729 -5.8729 0.9753 0.9753 0.9753 0.9753 2.7682 2.7682 2.7707 2.7707 2.9035 2.9035 2.9062 2.9062 6.9863 6.9863 6.9867 6.9867 7.0621 7.0621 7.0629 7.0629 k = 0.0400 0.0693 0.2798 ( 13902 PWs) bands (ev): -42.2576 -42.2576 -42.2576 -42.2576 -42.2192 -42.2192 -42.2192 -42.2192 -41.8841 -41.8841 -41.8841 -41.8841 -5.8789 -5.8789 -5.8789 -5.8789 0.9691 0.9691 0.9691 0.9691 2.8266 2.8266 2.8287 2.8287 2.9321 2.9321 2.9344 2.9344 6.9948 6.9948 6.9952 6.9952 7.0584 7.0584 7.0591 7.0591 k = 0.0333 0.0577 0.2798 ( 13902 PWs) bands (ev): -42.2577 -42.2577 -42.2577 -42.2577 -42.2191 -42.2191 -42.2191 -42.2191 -41.8841 -41.8841 -41.8841 -41.8841 -5.8840 -5.8840 -5.8840 -5.8840 0.9637 0.9637 0.9637 0.9637 2.8781 2.8781 2.8798 2.8798 2.9572 2.9572 2.9590 2.9590 6.9961 6.9961 6.9963 6.9963 7.0602 7.0602 7.0608 7.0608 k = 0.0267 0.0462 0.2798 ( 13918 PWs) bands (ev): -42.2578 -42.2578 -42.2578 -42.2578 -42.2191 -42.2191 -42.2191 -42.2191 -41.8841 -41.8841 -41.8841 -41.8841 -5.8882 -5.8882 -5.8882 -5.8882 0.9592 0.9592 0.9592 0.9592 2.9214 2.9214 2.9227 2.9227 2.9788 2.9788 2.9802 2.9802 6.9911 6.9911 6.9911 6.9911 7.0658 7.0658 7.0662 7.0662 k = 0.0200 0.0346 0.2798 ( 13926 PWs) bands (ev): -42.2578 -42.2578 -42.2578 -42.2578 -42.2190 -42.2190 -42.2190 -42.2190 -41.8841 -41.8841 -41.8841 -41.8841 -5.8915 -5.8915 -5.8915 -5.8915 0.9556 0.9556 0.9556 0.9556 2.9550 2.9550 2.9558 2.9558 2.9973 2.9973 2.9981 2.9981 6.9820 6.9820 6.9820 6.9820 7.0723 7.0723 7.0726 7.0726 k = 0.0133 0.0231 0.2798 ( 13916 PWs) bands (ev): -42.2578 -42.2578 -42.2578 -42.2578 -42.2190 -42.2190 -42.2190 -42.2190 -41.8841 -41.8841 -41.8841 -41.8841 -5.8938 -5.8938 -5.8938 -5.8938 0.9531 0.9531 0.9531 0.9531 2.9779 2.9779 2.9782 2.9782 3.0125 3.0125 3.0128 3.0128 6.9715 6.9715 6.9715 6.9715 7.0778 7.0778 7.0780 7.0780 k = 0.0067 0.0115 0.2798 ( 13912 PWs) bands (ev): -42.2579 -42.2579 -42.2579 -42.2579 -42.2190 -42.2190 -42.2190 -42.2190 -41.8841 -41.8841 -41.8841 -41.8841 -5.8953 -5.8953 -5.8953 -5.8953 0.9515 0.9515 0.9515 0.9515 2.9905 2.9905 2.9905 2.9905 3.0231 3.0231 3.0231 3.0231 6.9631 6.9631 6.9631 6.9631 7.0815 7.0815 7.0815 7.0815 k = 0.0000 0.0000 0.2798 ( 13918 PWs) bands (ev): -42.2579 -42.2579 -42.2579 -42.2579 -42.2190 -42.2190 -42.2190 -42.2190 -41.8841 -41.8841 -41.8841 -41.8841 -5.8957 -5.8957 -5.8957 -5.8957 0.9510 0.9510 0.9510 0.9510 2.9944 2.9944 2.9944 2.9944 3.0269 3.0269 3.0269 3.0269 6.9599 6.9599 6.9599 6.9599 7.0827 7.0827 7.0827 7.0828 k = 0.5000 0.2887 0.2798 ( 13944 PWs) bands (ev): -42.2507 -42.2507 -42.2507 -42.2507 -42.2246 -42.2246 -42.2246 -42.2246 -41.8849 -41.8849 -41.8849 -41.8849 -5.4775 -5.4775 -5.4775 -5.4775 0.2355 0.2355 0.2355 0.2355 1.8808 1.8808 1.8808 1.8808 1.9070 1.9070 1.9070 1.9070 5.1743 5.1743 5.1743 5.1743 7.6594 7.6594 7.6594 7.6594 k = 0.5000 0.2887 0.2665 ( 13946 PWs) bands (ev): -42.2510 -42.2510 -42.2504 -42.2504 -42.2250 -42.2250 -42.2243 -42.2243 -41.8849 -41.8849 -41.8849 -41.8849 -5.4817 -5.4817 -5.4732 -5.4732 0.2157 0.2157 0.2569 0.2569 1.8516 1.8516 1.8786 1.8786 1.9100 1.9100 1.9328 1.9328 5.1331 5.1331 5.2205 5.2205 7.6435 7.6435 7.6777 7.6777 k = 0.5000 0.2887 0.2531 ( 13936 PWs) bands (ev): -42.2514 -42.2514 -42.2500 -42.2500 -42.2253 -42.2253 -42.2240 -42.2240 -41.8850 -41.8850 -41.8849 -41.8849 -5.4859 -5.4859 -5.4690 -5.4690 0.1975 0.1975 0.2798 0.2798 1.8217 1.8217 1.8498 1.8498 1.9333 1.9333 1.9600 1.9600 5.0974 5.0974 5.2709 5.2709 7.6294 7.6294 7.6987 7.6987 k = 0.5000 0.2887 0.2398 ( 13930 PWs) bands (ev): -42.2517 -42.2517 -42.2496 -42.2496 -42.2257 -42.2257 -42.2236 -42.2236 -41.8850 -41.8850 -41.8849 -41.8849 -5.4900 -5.4900 -5.4649 -5.4649 0.1810 0.1810 0.3043 0.3043 1.7921 1.7921 1.8192 1.8192 1.9505 1.9505 1.9898 1.9898 5.0678 5.0678 5.3248 5.3248 7.6168 7.6168 7.7228 7.7228 k = 0.5000 0.2887 0.2265 ( 13922 PWs) bands (ev): -42.2520 -42.2520 -42.2493 -42.2493 -42.2260 -42.2260 -42.2233 -42.2233 -41.8850 -41.8850 -41.8849 -41.8849 -5.4941 -5.4941 -5.4608 -5.4608 0.1660 0.1660 0.3301 0.3301 1.7626 1.7626 1.7874 1.7874 1.9619 1.9619 2.0211 2.0211 5.0447 5.0447 5.3814 5.3814 7.6054 7.6054 7.7507 7.7507 k = 0.5000 0.2887 0.2132 ( 13930 PWs) bands (ev): -42.2523 -42.2523 -42.2489 -42.2489 -42.2264 -42.2264 -42.2231 -42.2231 -41.8850 -41.8850 -41.8848 -41.8848 -5.4981 -5.4981 -5.4568 -5.4568 0.1526 0.1526 0.3573 0.3573 1.7329 1.7329 1.7557 1.7557 1.9680 1.9680 2.0531 2.0531 5.0282 5.0282 5.4398 5.4398 7.5947 7.5947 7.7827 7.7827 k = 0.5000 0.2887 0.1999 ( 13940 PWs) bands (ev): -42.2525 -42.2525 -42.2485 -42.2485 -42.2267 -42.2267 -42.2228 -42.2228 -41.8850 -41.8850 -41.8848 -41.8848 -5.5019 -5.5019 -5.4530 -5.4530 0.1408 0.1408 0.3857 0.3857 1.7022 1.7022 1.7253 1.7253 1.9691 1.9691 2.0852 2.0852 5.0184 5.0184 5.4991 5.4991 7.5844 7.5844 7.8193 7.8193 k = 0.5000 0.2887 0.1865 ( 13960 PWs) bands (ev): -42.2528 -42.2528 -42.2482 -42.2482 -42.2271 -42.2271 -42.2225 -42.2225 -41.8850 -41.8850 -41.8848 -41.8848 -5.5056 -5.5056 -5.4492 -5.4492 0.1304 0.1304 0.4152 0.4152 1.6700 1.6700 1.6976 1.6976 1.9653 1.9653 2.1171 2.1171 5.0153 5.0153 5.5584 5.5584 7.5741 7.5741 7.8611 7.8611 k = 0.5000 0.2887 0.1732 ( 13968 PWs) bands (ev): -42.2531 -42.2531 -42.2478 -42.2478 -42.2275 -42.2275 -42.2223 -42.2223 -41.8850 -41.8850 -41.8848 -41.8848 -5.5092 -5.5092 -5.4457 -5.4457 0.1215 0.1215 0.4456 0.4456 1.6366 1.6366 1.6725 1.6725 1.9570 1.9570 2.1483 2.1483 5.0184 5.0184 5.6170 5.6170 7.5636 7.5636 7.7968 7.7968 k = 0.5000 0.2887 0.1599 ( 13960 PWs) bands (ev): -42.2533 -42.2533 -42.2475 -42.2475 -42.2278 -42.2278 -42.2221 -42.2221 -41.8851 -41.8851 -41.8848 -41.8848 -5.5126 -5.5126 -5.4423 -5.4423 0.1139 0.1139 0.4766 0.4766 1.6031 1.6031 1.6496 1.6496 1.9445 1.9445 2.1788 2.1788 5.0274 5.0274 5.6739 5.6739 7.5525 7.5525 7.7043 7.7043 k = 0.5000 0.2887 0.1466 ( 13954 PWs) bands (ev): -42.2535 -42.2535 -42.2471 -42.2471 -42.2282 -42.2282 -42.2218 -42.2218 -41.8851 -41.8851 -41.8848 -41.8848 -5.5158 -5.5158 -5.4391 -5.4391 0.1076 0.1076 0.5081 0.5081 1.5702 1.5702 1.6287 1.6287 1.9284 1.9284 2.2081 2.2081 5.0416 5.0416 5.7284 5.7284 7.5405 7.5405 7.6177 7.6177 k = 0.5000 0.2887 0.1332 ( 13954 PWs) bands (ev): -42.2537 -42.2537 -42.2468 -42.2468 -42.2285 -42.2285 -42.2216 -42.2216 -41.8851 -41.8851 -41.8848 -41.8848 -5.5188 -5.5188 -5.4361 -5.4361 0.1024 0.1024 0.5396 0.5396 1.5384 1.5384 1.6096 1.6096 1.9092 1.9092 2.2361 2.2361 5.0602 5.0602 5.7798 5.7798 7.5274 7.5274 7.5373 7.5373 k = 0.5000 0.2887 0.1199 ( 13944 PWs) bands (ev): -42.2539 -42.2539 -42.2465 -42.2465 -42.2288 -42.2288 -42.2215 -42.2215 -41.8851 -41.8851 -41.8848 -41.8848 -5.5215 -5.5215 -5.4333 -5.4333 0.0982 0.0982 0.5709 0.5709 1.5084 1.5084 1.5922 1.5922 1.8877 1.8877 2.2624 2.2624 5.0823 5.0823 5.8276 5.8276 7.4635 7.4635 7.5132 7.5132 k = 0.5000 0.2887 0.1066 ( 13940 PWs) bands (ev): -42.2540 -42.2540 -42.2462 -42.2462 -42.2291 -42.2291 -42.2213 -42.2213 -41.8851 -41.8851 -41.8847 -41.8847 -5.5240 -5.5240 -5.4308 -5.4308 0.0950 0.0950 0.6015 0.6015 1.4804 1.4804 1.5767 1.5767 1.8646 1.8646 2.2869 2.2869 5.1067 5.1067 5.8711 5.8711 7.3965 7.3965 7.4977 7.4977 k = 0.5000 0.2887 0.0933 ( 13944 PWs) bands (ev): -42.2542 -42.2542 -42.2459 -42.2459 -42.2294 -42.2294 -42.2212 -42.2212 -41.8851 -41.8851 -41.8847 -41.8847 -5.5262 -5.5262 -5.4286 -5.4286 0.0925 0.0925 0.6309 0.6309 1.4548 1.4548 1.5629 1.5629 1.8407 1.8407 2.3092 2.3092 5.1325 5.1325 5.9100 5.9100 7.3366 7.3366 7.4813 7.4813 k = 0.5000 0.2887 0.0799 ( 13972 PWs) bands (ev): -42.2543 -42.2543 -42.2456 -42.2456 -42.2297 -42.2297 -42.2210 -42.2210 -41.8851 -41.8851 -41.8847 -41.8847 -5.5282 -5.5282 -5.4266 -5.4266 0.0907 0.0907 0.6586 0.6586 1.4319 1.4319 1.5509 1.5509 1.8172 1.8172 2.3291 2.3291 5.1583 5.1583 5.9441 5.9441 7.2841 7.2841 7.4643 7.4643 k = 0.5000 0.2887 0.0666 ( 13964 PWs) bands (ev): -42.2544 -42.2544 -42.2454 -42.2454 -42.2299 -42.2299 -42.2209 -42.2209 -41.8851 -41.8851 -41.8847 -41.8847 -5.5299 -5.5299 -5.4249 -5.4249 0.0894 0.0894 0.6838 0.6838 1.4121 1.4121 1.5407 1.5407 1.7948 1.7948 2.3464 2.3464 5.1830 5.1830 5.9731 5.9731 7.2392 7.2392 7.4475 7.4475 k = 0.5000 0.2887 0.0533 ( 13964 PWs) bands (ev): -42.2545 -42.2545 -42.2452 -42.2452 -42.2301 -42.2301 -42.2208 -42.2208 -41.8851 -41.8851 -41.8847 -41.8847 -5.5313 -5.5313 -5.4235 -5.4235 0.0886 0.0886 0.7058 0.7058 1.3955 1.3955 1.5323 1.5323 1.7746 1.7746 2.3608 2.3608 5.2052 5.2052 5.9969 5.9969 7.2021 7.2021 7.4317 7.4317 k = 0.5000 0.2887 0.0400 ( 13934 PWs) bands (ev): -42.2546 -42.2546 -42.2451 -42.2451 -42.2302 -42.2302 -42.2208 -42.2208 -41.8851 -41.8851 -41.8847 -41.8847 -5.5324 -5.5324 -5.4224 -5.4224 0.0880 0.0880 0.7240 0.7240 1.3824 1.3824 1.5258 1.5258 1.7577 1.7577 2.3723 2.3723 5.2239 5.2239 6.0154 6.0154 7.1730 7.1730 7.4179 7.4179 k = 0.5000 0.2887 0.0266 ( 13944 PWs) bands (ev): -42.2546 -42.2546 -42.2449 -42.2449 -42.2303 -42.2303 -42.2207 -42.2207 -41.8851 -41.8851 -41.8847 -41.8847 -5.5332 -5.5332 -5.4216 -5.4216 0.0877 0.0877 0.7376 0.7376 1.3729 1.3729 1.5211 1.5211 1.7448 1.7448 2.3805 2.3805 5.2381 5.2381 6.0286 6.0286 7.1522 7.1522 7.4072 7.4072 k = 0.5000 0.2887 0.0133 ( 13946 PWs) bands (ev): -42.2546 -42.2546 -42.2449 -42.2449 -42.2304 -42.2304 -42.2207 -42.2207 -41.8851 -41.8851 -41.8847 -41.8847 -5.5336 -5.5336 -5.4212 -5.4212 0.0875 0.0875 0.7460 0.7460 1.3671 1.3671 1.5183 1.5183 1.7368 1.7368 2.3856 2.3856 5.2470 5.2470 6.0366 6.0366 7.1396 7.1396 7.4004 7.4004 k = 0.5000 0.2887-0.0000 ( 13946 PWs) bands (ev): -42.2547 -42.2547 -42.2449 -42.2449 -42.2304 -42.2304 -42.2207 -42.2207 -41.8851 -41.8851 -41.8847 -41.8847 -5.5338 -5.5338 -5.4210 -5.4210 0.0875 0.0875 0.7488 0.7488 1.3652 1.3652 1.5174 1.5174 1.7341 1.7341 2.3872 2.3872 5.2500 5.2500 6.0392 6.0392 7.1354 7.1354 7.3981 7.3981 k = 0.3333 0.5774-0.0000 ( 13929 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8853 -41.8853 -41.8848 -41.8848 -5.4171 -5.4171 -5.4171 -5.4171 0.4436 0.4436 0.6202 0.6202 0.6389 0.6389 1.7559 1.7559 1.7601 1.7601 1.7952 1.7952 3.9300 3.9300 8.6689 8.6689 8.6699 8.6699 8.6701 8.6701 k = 0.3333 0.5774 0.0133 ( 13932 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8853 -41.8853 -41.8848 -41.8848 -5.4171 -5.4171 -5.4171 -5.4171 0.4447 0.4447 0.6194 0.6194 0.6380 0.6380 1.7568 1.7568 1.7615 1.7615 1.7917 1.7917 3.9365 3.9365 8.6206 8.6206 8.6206 8.6206 8.6455 8.6455 k = 0.3333 0.5774 0.0266 ( 13938 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8852 -41.8852 -41.8848 -41.8848 -5.4171 -5.4171 -5.4171 -5.4171 0.4481 0.4481 0.6170 0.6170 0.6356 0.6356 1.7577 1.7577 1.7658 1.7658 1.7832 1.7832 3.9556 3.9556 8.5196 8.5196 8.5197 8.5197 8.5796 8.5796 k = 0.3333 0.5774 0.0400 ( 13944 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8852 -41.8852 -41.8848 -41.8848 -5.4171 -5.4171 -5.4171 -5.4171 0.4538 0.4538 0.6130 0.6130 0.6316 0.6316 1.7496 1.7496 1.7729 1.7729 1.7789 1.7789 3.9871 3.9871 8.4060 8.4060 8.4062 8.4062 8.4826 8.4826 k = 0.3333 0.5774 0.0533 ( 13929 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8852 -41.8852 -41.8848 -41.8848 -5.4170 -5.4170 -5.4170 -5.4170 0.4617 0.4617 0.6077 0.6077 0.6262 0.6262 1.7269 1.7269 1.7824 1.7824 1.7851 1.7851 4.0301 4.0301 8.2908 8.2908 8.2910 8.2910 8.3646 8.3646 k = 0.3333 0.5774 0.0666 ( 13941 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8852 -41.8852 -41.8848 -41.8848 -5.4170 -5.4170 -5.4170 -5.4170 0.4719 0.4719 0.6013 0.6013 0.6195 0.6195 1.6957 1.6957 1.7943 1.7943 1.7960 1.7960 4.0839 4.0839 8.1776 8.1776 8.1777 8.1777 8.2332 8.2332 k = 0.3333 0.5774 0.0799 ( 13941 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8852 -41.8852 -41.8848 -41.8848 -5.4169 -5.4169 -5.4169 -5.4169 0.4844 0.4844 0.5938 0.5938 0.6119 0.6119 1.6587 1.6587 1.8081 1.8081 1.8095 1.8095 4.1477 4.1477 8.0679 8.0679 8.0680 8.0680 8.0929 8.0929 k = 0.3333 0.5774 0.0933 ( 13959 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8852 -41.8852 -41.8848 -41.8848 -5.4169 -5.4169 -5.4168 -5.4168 0.4990 0.4990 0.5855 0.5855 0.6034 0.6034 1.6173 1.6173 1.8236 1.8236 1.8249 1.8249 4.2204 4.2204 7.9457 7.9457 7.9628 7.9628 7.9636 7.9636 k = 0.3333 0.5774 0.1066 ( 13977 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8852 -41.8852 -41.8849 -41.8849 -5.4168 -5.4168 -5.4168 -5.4168 0.5159 0.5159 0.5766 0.5766 0.5944 0.5944 1.5723 1.5723 1.8404 1.8404 1.8417 1.8417 4.3013 4.3013 7.7958 7.7958 7.8627 7.8627 7.8631 7.8631 k = 0.3333 0.5774 0.1199 ( 13983 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8852 -41.8852 -41.8849 -41.8849 -5.4167 -5.4167 -5.4167 -5.4167 0.5350 0.5350 0.5675 0.5675 0.5851 0.5851 1.5248 1.5248 1.8580 1.8580 1.8594 1.8594 4.3895 4.3895 7.6431 7.6431 7.7681 7.7681 7.7685 7.7685 k = 0.3333 0.5774 0.1332 ( 13983 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8852 -41.8852 -41.8849 -41.8849 -5.4166 -5.4166 -5.4166 -5.4166 0.5562 0.5562 0.5582 0.5582 0.5758 0.5758 1.4752 1.4752 1.8761 1.8761 1.8777 1.8777 4.4843 4.4843 7.4888 7.4888 7.6795 7.6795 7.6798 7.6798 k = 0.3333 0.5774 0.1466 ( 13986 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8852 -41.8852 -41.8849 -41.8849 -5.4165 -5.4165 -5.4165 -5.4165 0.5490 0.5490 0.5660 0.5660 0.5802 0.5802 1.4243 1.4243 1.8943 1.8943 1.8960 1.8960 4.5852 4.5852 7.3338 7.3338 7.5973 7.5973 7.5975 7.5975 k = 0.3333 0.5774 0.1599 ( 13995 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8852 -41.8852 -41.8849 -41.8849 -5.4165 -5.4165 -5.4165 -5.4165 0.5402 0.5402 0.5572 0.5572 0.6057 0.6057 1.3727 1.3727 1.9121 1.9121 1.9140 1.9140 4.6914 4.6914 7.1786 7.1786 7.5216 7.5216 7.5219 7.5219 k = 0.3333 0.5774 0.1732 ( 14001 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8852 -41.8852 -41.8849 -41.8849 -5.4164 -5.4164 -5.4164 -5.4164 0.5318 0.5318 0.5487 0.5487 0.6334 0.6334 1.3206 1.3206 1.9293 1.9293 1.9312 1.9312 4.8027 4.8027 7.0236 7.0236 7.4530 7.4530 7.4532 7.4532 k = 0.3333 0.5774 0.1865 ( 13989 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8851 -41.8851 -41.8849 -41.8849 -5.4163 -5.4163 -5.4163 -5.4163 0.5240 0.5240 0.5408 0.5408 0.6633 0.6633 1.2687 1.2687 1.9454 1.9454 1.9475 1.9475 4.9185 4.9185 6.8694 6.8694 7.3917 7.3917 7.3919 7.3919 k = 0.3333 0.5774 0.1999 ( 13983 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8851 -41.8851 -41.8849 -41.8849 -5.4162 -5.4162 -5.4162 -5.4162 0.5170 0.5170 0.5337 0.5337 0.6952 0.6952 1.2170 1.2170 1.9601 1.9601 1.9623 1.9623 5.0386 5.0386 6.7161 6.7161 7.3379 7.3379 7.3381 7.3381 k = 0.3333 0.5774 0.2132 ( 13989 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8851 -41.8851 -41.8850 -41.8850 -5.4162 -5.4162 -5.4162 -5.4162 0.5109 0.5109 0.5275 0.5275 0.7291 0.7291 1.1661 1.1661 1.9731 1.9731 1.9754 1.9754 5.1625 5.1625 6.5642 6.5642 7.2919 7.2919 7.2920 7.2920 k = 0.3333 0.5774 0.2265 ( 13983 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8851 -41.8851 -41.8850 -41.8850 -5.4161 -5.4161 -5.4161 -5.4161 0.5057 0.5057 0.5223 0.5223 0.7650 0.7650 1.1160 1.1160 1.9841 1.9841 1.9865 1.9865 5.2900 5.2900 6.4137 6.4137 7.2539 7.2539 7.2541 7.2541 k = 0.3333 0.5774 0.2398 ( 13977 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8851 -41.8851 -41.8850 -41.8850 -5.4161 -5.4161 -5.4161 -5.4161 0.5017 0.5017 0.5181 0.5181 0.8028 0.8028 1.0670 1.0670 1.9929 1.9929 1.9954 1.9954 5.4209 5.4209 6.2651 6.2651 7.2242 7.2242 7.2244 7.2244 k = 0.3333 0.5774 0.2531 ( 13971 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8851 -41.8851 -41.8850 -41.8850 -5.4160 -5.4160 -5.4160 -5.4160 0.4987 0.4987 0.5151 0.5151 0.8424 0.8424 1.0194 1.0194 1.9994 1.9994 2.0019 2.0019 5.5549 5.5549 6.1184 6.1184 7.2029 7.2029 7.2030 7.2030 k = 0.3333 0.5774 0.2665 ( 13965 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8850 -41.8850 -41.8850 -41.8850 -5.4160 -5.4160 -5.4160 -5.4160 0.4969 0.4969 0.5133 0.5133 0.8835 0.8835 0.9735 0.9735 2.0033 2.0033 2.0059 2.0059 5.6918 5.6918 5.9738 5.9738 7.1900 7.1900 7.1901 7.1901 k = 0.3333 0.5774 0.2798 ( 13968 PWs) bands (ev): -42.2496 -42.2496 -42.2496 -42.2496 -42.2255 -42.2255 -42.2255 -42.2255 -41.8850 -41.8850 -41.8850 -41.8850 -5.4160 -5.4160 -5.4160 -5.4160 0.4963 0.4963 0.5127 0.5127 0.9187 0.9187 0.9366 0.9366 2.0046 2.0046 2.0072 2.0072 5.8275 5.8275 5.8357 5.8357 7.1857 7.1857 7.1858 7.1858 Writing output data file Li3P.save init_run : 0.43s CPU 0.53s WALL ( 1 calls) electrons : 200.28s CPU 202.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 200.27s CPU 202.45s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.19s WALL ( 308 calls) cegterg : 168.15s CPU 169.64s WALL ( 392 calls) Called by sum_band: Called by *egterg: h_psi : 134.62s CPU 136.07s WALL ( 6444 calls) s_psi : 6.07s CPU 6.07s WALL ( 6444 calls) g_psi : 0.47s CPU 0.46s WALL ( 5744 calls) cdiaghg : 28.30s CPU 28.33s WALL ( 6052 calls) cegterg:over : 7.97s CPU 8.06s WALL ( 5744 calls) cegterg:upda : 8.92s CPU 9.12s WALL ( 5744 calls) cegterg:last : 4.04s CPU 4.10s WALL ( 1049 calls) cdiaghg:chol : 1.54s CPU 1.70s WALL ( 6052 calls) cdiaghg:inve : 0.75s CPU 0.84s WALL ( 6052 calls) cdiaghg:para : 1.58s CPU 1.63s WALL ( 12104 calls) Called by h_psi: h_psi:vloc : 119.83s CPU 121.35s WALL ( 6444 calls) h_psi:vnl : 14.38s CPU 14.23s WALL ( 6444 calls) add_vuspsi : 6.73s CPU 6.60s WALL ( 6444 calls) General routines calbec : 7.61s CPU 7.61s WALL ( 6444 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 113.65s CPU 115.11s WALL ( 527732 calls) davcio : 0.31s CPU 0.38s WALL ( 616 calls) Parallel routines fft_scatter : 34.06s CPU 34.69s WALL ( 527747 calls) PWSCF : 3m43.88s CPU 3m58.99s WALL This run was terminated on: 20:21:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=