Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:27:59 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: ./LiAl.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 52 52 14 3368 3368 492 Max 53 53 15 3379 3379 499 Sum 1891 1891 517 121411 121411 17763 bravais-lattice index = 14 lattice parameter (alat) = 8.1472 a.u. unit-cell volume = 859.3380 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.147176 celldm(2)= 1.000000 celldm(3)= 1.834899 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 1.834899 ) 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 0.544989 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 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 ) ( 0.9174495 ) 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 ) ( 0.9174495 ) 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 ) ( 0.9174495 ) 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 ) ( 0.9174495 ) 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 ) ( 0.9174495 ) 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 ) ( 0.9174495 ) 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 ) ( 0.9174495 ) 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 ) ( 0.9174495 ) 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 ) ( 0.9174495 ) 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 ) ( 0.9174495 ) 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 ) ( 0.9174495 ) 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 ) ( 0.9174495 ) 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= 303 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033003 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0033003 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0033003 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0033003 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0033003 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0033003 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0033003 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0033003 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0033003 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0033003 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0033003 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0033003 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0033003 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0033003 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0033003 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0033003 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0033003 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0033003 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0033003 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0033003 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0033003 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0033003 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0033003 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0033003 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0033003 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0033003 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0033003 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0033003 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0033003 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0033003 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0033003 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0033003 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0033003 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0033003 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0033003 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0033003 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0033003 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0033003 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0033003 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0033003 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0033003 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0033003 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0033003 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033003 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033003 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0033003 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0033003 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0033003 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0033003 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0033003 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0033003 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0033003 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0033003 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0033003 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0033003 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0033003 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0033003 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0033003 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0033003 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0033003 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0033003 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0033003 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0033003 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0033003 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0033003 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0033003 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0033003 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0033003 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0033003 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033003 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033003 k( 72) = ( 0.3265306 0.5655676 -0.0000000), wk = 0.0033003 k( 73) = ( 0.3197279 0.5537850 -0.0000000), wk = 0.0033003 k( 74) = ( 0.3129252 0.5420023 -0.0000000), wk = 0.0033003 k( 75) = ( 0.3061224 0.5302196 -0.0000000), wk = 0.0033003 k( 76) = ( 0.2993197 0.5184370 -0.0000000), wk = 0.0033003 k( 77) = ( 0.2925170 0.5066543 -0.0000000), wk = 0.0033003 k( 78) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0033003 k( 79) = ( 0.2789116 0.4830890 -0.0000000), wk = 0.0033003 k( 80) = ( 0.2721088 0.4713063 -0.0000000), wk = 0.0033003 k( 81) = ( 0.2653061 0.4595237 -0.0000000), wk = 0.0033003 k( 82) = ( 0.2585034 0.4477410 -0.0000000), wk = 0.0033003 k( 83) = ( 0.2517007 0.4359584 -0.0000000), wk = 0.0033003 k( 84) = ( 0.2448980 0.4241757 -0.0000000), wk = 0.0033003 k( 85) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0033003 k( 86) = ( 0.2312925 0.4006104 -0.0000000), wk = 0.0033003 k( 87) = ( 0.2244898 0.3888277 -0.0000000), wk = 0.0033003 k( 88) = ( 0.2176871 0.3770451 -0.0000000), wk = 0.0033003 k( 89) = ( 0.2108843 0.3652624 -0.0000000), wk = 0.0033003 k( 90) = ( 0.2040816 0.3534798 -0.0000000), wk = 0.0033003 k( 91) = ( 0.1972789 0.3416971 -0.0000000), wk = 0.0033003 k( 92) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0033003 k( 93) = ( 0.1836735 0.3181318 -0.0000000), wk = 0.0033003 k( 94) = ( 0.1768707 0.3063491 -0.0000000), wk = 0.0033003 k( 95) = ( 0.1700680 0.2945665 -0.0000000), wk = 0.0033003 k( 96) = ( 0.1632653 0.2827838 -0.0000000), wk = 0.0033003 k( 97) = ( 0.1564626 0.2710012 -0.0000000), wk = 0.0033003 k( 98) = ( 0.1496599 0.2592185 -0.0000000), wk = 0.0033003 k( 99) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0033003 k( 100) = ( 0.1360544 0.2356532 -0.0000000), wk = 0.0033003 k( 101) = ( 0.1292517 0.2238705 -0.0000000), wk = 0.0033003 k( 102) = ( 0.1224490 0.2120879 -0.0000000), wk = 0.0033003 k( 103) = ( 0.1156463 0.2003052 -0.0000000), wk = 0.0033003 k( 104) = ( 0.1088435 0.1885225 -0.0000000), wk = 0.0033003 k( 105) = ( 0.1020408 0.1767399 -0.0000000), wk = 0.0033003 k( 106) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0033003 k( 107) = ( 0.0884354 0.1531746 -0.0000000), wk = 0.0033003 k( 108) = ( 0.0816327 0.1413919 -0.0000000), wk = 0.0033003 k( 109) = ( 0.0748299 0.1296092 -0.0000000), wk = 0.0033003 k( 110) = ( 0.0680272 0.1178266 -0.0000000), wk = 0.0033003 k( 111) = ( 0.0612245 0.1060439 -0.0000000), wk = 0.0033003 k( 112) = ( 0.0544218 0.0942613 -0.0000000), wk = 0.0033003 k( 113) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0033003 k( 114) = ( 0.0408163 0.0706960 -0.0000000), wk = 0.0033003 k( 115) = ( 0.0340136 0.0589133 -0.0000000), wk = 0.0033003 k( 116) = ( 0.0272109 0.0471306 -0.0000000), wk = 0.0033003 k( 117) = ( 0.0204082 0.0353480 -0.0000000), wk = 0.0033003 k( 118) = ( 0.0136054 0.0235653 -0.0000000), wk = 0.0033003 k( 119) = ( 0.0068027 0.0117827 -0.0000000), wk = 0.0033003 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033003 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033003 k( 122) = ( 0.0000000 0.0000000 0.0136247), wk = 0.0033003 k( 123) = ( 0.0000000 0.0000000 0.0272495), wk = 0.0033003 k( 124) = ( 0.0000000 0.0000000 0.0408742), wk = 0.0033003 k( 125) = ( 0.0000000 0.0000000 0.0544989), wk = 0.0033003 k( 126) = ( 0.0000000 0.0000000 0.0681236), wk = 0.0033003 k( 127) = ( 0.0000000 0.0000000 0.0817484), wk = 0.0033003 k( 128) = ( 0.0000000 0.0000000 0.0953731), wk = 0.0033003 k( 129) = ( 0.0000000 0.0000000 0.1089978), wk = 0.0033003 k( 130) = ( 0.0000000 0.0000000 0.1226226), wk = 0.0033003 k( 131) = ( 0.0000000 0.0000000 0.1362473), wk = 0.0033003 k( 132) = ( 0.0000000 0.0000000 0.1498720), wk = 0.0033003 k( 133) = ( 0.0000000 0.0000000 0.1634967), wk = 0.0033003 k( 134) = ( 0.0000000 0.0000000 0.1771215), wk = 0.0033003 k( 135) = ( 0.0000000 0.0000000 0.1907462), wk = 0.0033003 k( 136) = ( 0.0000000 0.0000000 0.2043709), wk = 0.0033003 k( 137) = ( 0.0000000 0.0000000 0.2179957), wk = 0.0033003 k( 138) = ( 0.0000000 0.0000000 0.2316204), wk = 0.0033003 k( 139) = ( 0.0000000 0.0000000 0.2452451), wk = 0.0033003 k( 140) = ( 0.0000000 0.0000000 0.2588698), wk = 0.0033003 k( 141) = ( 0.0000000 0.0000000 0.2724946), wk = 0.0033003 k( 142) = ( 0.0000000 0.0000000 0.2724946), wk = 0.0033003 k( 143) = ( 0.0116279 0.0067134 0.2724946), wk = 0.0033003 k( 144) = ( 0.0232558 0.0134267 0.2724946), wk = 0.0033003 k( 145) = ( 0.0348837 0.0201401 0.2724946), wk = 0.0033003 k( 146) = ( 0.0465116 0.0268535 0.2724946), wk = 0.0033003 k( 147) = ( 0.0581395 0.0335669 0.2724946), wk = 0.0033003 k( 148) = ( 0.0697674 0.0402803 0.2724946), wk = 0.0033003 k( 149) = ( 0.0813954 0.0469936 0.2724946), wk = 0.0033003 k( 150) = ( 0.0930233 0.0537070 0.2724946), wk = 0.0033003 k( 151) = ( 0.1046512 0.0604204 0.2724946), wk = 0.0033003 k( 152) = ( 0.1162791 0.0671338 0.2724946), wk = 0.0033003 k( 153) = ( 0.1279070 0.0738471 0.2724946), wk = 0.0033003 k( 154) = ( 0.1395349 0.0805605 0.2724946), wk = 0.0033003 k( 155) = ( 0.1511628 0.0872739 0.2724946), wk = 0.0033003 k( 156) = ( 0.1627907 0.0939873 0.2724946), wk = 0.0033003 k( 157) = ( 0.1744186 0.1007006 0.2724946), wk = 0.0033003 k( 158) = ( 0.1860465 0.1074140 0.2724946), wk = 0.0033003 k( 159) = ( 0.1976744 0.1141274 0.2724946), wk = 0.0033003 k( 160) = ( 0.2093023 0.1208408 0.2724946), wk = 0.0033003 k( 161) = ( 0.2209302 0.1275541 0.2724946), wk = 0.0033003 k( 162) = ( 0.2325581 0.1342675 0.2724946), wk = 0.0033003 k( 163) = ( 0.2441860 0.1409809 0.2724946), wk = 0.0033003 k( 164) = ( 0.2558140 0.1476943 0.2724946), wk = 0.0033003 k( 165) = ( 0.2674419 0.1544076 0.2724946), wk = 0.0033003 k( 166) = ( 0.2790698 0.1611210 0.2724946), wk = 0.0033003 k( 167) = ( 0.2906977 0.1678344 0.2724946), wk = 0.0033003 k( 168) = ( 0.3023256 0.1745478 0.2724946), wk = 0.0033003 k( 169) = ( 0.3139535 0.1812611 0.2724946), wk = 0.0033003 k( 170) = ( 0.3255814 0.1879745 0.2724946), wk = 0.0033003 k( 171) = ( 0.3372093 0.1946879 0.2724946), wk = 0.0033003 k( 172) = ( 0.3488372 0.2014013 0.2724946), wk = 0.0033003 k( 173) = ( 0.3604651 0.2081146 0.2724946), wk = 0.0033003 k( 174) = ( 0.3720930 0.2148280 0.2724946), wk = 0.0033003 k( 175) = ( 0.3837209 0.2215414 0.2724946), wk = 0.0033003 k( 176) = ( 0.3953488 0.2282548 0.2724946), wk = 0.0033003 k( 177) = ( 0.4069767 0.2349681 0.2724946), wk = 0.0033003 k( 178) = ( 0.4186047 0.2416815 0.2724946), wk = 0.0033003 k( 179) = ( 0.4302326 0.2483949 0.2724946), wk = 0.0033003 k( 180) = ( 0.4418605 0.2551083 0.2724946), wk = 0.0033003 k( 181) = ( 0.4534884 0.2618216 0.2724946), wk = 0.0033003 k( 182) = ( 0.4651163 0.2685350 0.2724946), wk = 0.0033003 k( 183) = ( 0.4767442 0.2752484 0.2724946), wk = 0.0033003 k( 184) = ( 0.4883721 0.2819618 0.2724946), wk = 0.0033003 k( 185) = ( 0.5000000 0.2886751 0.2724946), wk = 0.0033003 k( 186) = ( 0.5000000 0.2886751 0.2724946), wk = 0.0033003 k( 187) = ( 0.4933333 0.3002221 0.2724946), wk = 0.0033003 k( 188) = ( 0.4866667 0.3117692 0.2724946), wk = 0.0033003 k( 189) = ( 0.4800000 0.3233162 0.2724946), wk = 0.0033003 k( 190) = ( 0.4733333 0.3348632 0.2724946), wk = 0.0033003 k( 191) = ( 0.4666667 0.3464102 0.2724946), wk = 0.0033003 k( 192) = ( 0.4600000 0.3579572 0.2724946), wk = 0.0033003 k( 193) = ( 0.4533333 0.3695042 0.2724946), wk = 0.0033003 k( 194) = ( 0.4466667 0.3810512 0.2724946), wk = 0.0033003 k( 195) = ( 0.4400000 0.3925982 0.2724946), wk = 0.0033003 k( 196) = ( 0.4333333 0.4041452 0.2724946), wk = 0.0033003 k( 197) = ( 0.4266667 0.4156922 0.2724946), wk = 0.0033003 k( 198) = ( 0.4200000 0.4272392 0.2724946), wk = 0.0033003 k( 199) = ( 0.4133333 0.4387862 0.2724946), wk = 0.0033003 k( 200) = ( 0.4066667 0.4503332 0.2724946), wk = 0.0033003 k( 201) = ( 0.4000000 0.4618802 0.2724946), wk = 0.0033003 k( 202) = ( 0.3933333 0.4734272 0.2724946), wk = 0.0033003 k( 203) = ( 0.3866667 0.4849742 0.2724946), wk = 0.0033003 k( 204) = ( 0.3800000 0.4965212 0.2724946), wk = 0.0033003 k( 205) = ( 0.3733333 0.5080682 0.2724946), wk = 0.0033003 k( 206) = ( 0.3666667 0.5196152 0.2724946), wk = 0.0033003 k( 207) = ( 0.3600000 0.5311622 0.2724946), wk = 0.0033003 k( 208) = ( 0.3533333 0.5427092 0.2724946), wk = 0.0033003 k( 209) = ( 0.3466667 0.5542563 0.2724946), wk = 0.0033003 k( 210) = ( 0.3400000 0.5658033 0.2724946), wk = 0.0033003 k( 211) = ( 0.3333333 0.5773503 0.2724946), wk = 0.0033003 k( 212) = ( 0.3333333 0.5773503 0.2724946), wk = 0.0033003 k( 213) = ( 0.3265306 0.5655676 0.2724946), wk = 0.0033003 k( 214) = ( 0.3197279 0.5537850 0.2724946), wk = 0.0033003 k( 215) = ( 0.3129252 0.5420023 0.2724946), wk = 0.0033003 k( 216) = ( 0.3061224 0.5302196 0.2724946), wk = 0.0033003 k( 217) = ( 0.2993197 0.5184370 0.2724946), wk = 0.0033003 k( 218) = ( 0.2925170 0.5066543 0.2724946), wk = 0.0033003 k( 219) = ( 0.2857143 0.4948717 0.2724946), wk = 0.0033003 k( 220) = ( 0.2789116 0.4830890 0.2724946), wk = 0.0033003 k( 221) = ( 0.2721088 0.4713063 0.2724946), wk = 0.0033003 k( 222) = ( 0.2653061 0.4595237 0.2724946), wk = 0.0033003 k( 223) = ( 0.2585034 0.4477410 0.2724946), wk = 0.0033003 k( 224) = ( 0.2517007 0.4359584 0.2724946), wk = 0.0033003 k( 225) = ( 0.2448980 0.4241757 0.2724946), wk = 0.0033003 k( 226) = ( 0.2380952 0.4123931 0.2724946), wk = 0.0033003 k( 227) = ( 0.2312925 0.4006104 0.2724946), wk = 0.0033003 k( 228) = ( 0.2244898 0.3888277 0.2724946), wk = 0.0033003 k( 229) = ( 0.2176871 0.3770451 0.2724946), wk = 0.0033003 k( 230) = ( 0.2108843 0.3652624 0.2724946), wk = 0.0033003 k( 231) = ( 0.2040816 0.3534798 0.2724946), wk = 0.0033003 k( 232) = ( 0.1972789 0.3416971 0.2724946), wk = 0.0033003 k( 233) = ( 0.1904762 0.3299144 0.2724946), wk = 0.0033003 k( 234) = ( 0.1836735 0.3181318 0.2724946), wk = 0.0033003 k( 235) = ( 0.1768707 0.3063491 0.2724946), wk = 0.0033003 k( 236) = ( 0.1700680 0.2945665 0.2724946), wk = 0.0033003 k( 237) = ( 0.1632653 0.2827838 0.2724946), wk = 0.0033003 k( 238) = ( 0.1564626 0.2710012 0.2724946), wk = 0.0033003 k( 239) = ( 0.1496599 0.2592185 0.2724946), wk = 0.0033003 k( 240) = ( 0.1428571 0.2474358 0.2724946), wk = 0.0033003 k( 241) = ( 0.1360544 0.2356532 0.2724946), wk = 0.0033003 k( 242) = ( 0.1292517 0.2238705 0.2724946), wk = 0.0033003 k( 243) = ( 0.1224490 0.2120879 0.2724946), wk = 0.0033003 k( 244) = ( 0.1156463 0.2003052 0.2724946), wk = 0.0033003 k( 245) = ( 0.1088435 0.1885225 0.2724946), wk = 0.0033003 k( 246) = ( 0.1020408 0.1767399 0.2724946), wk = 0.0033003 k( 247) = ( 0.0952381 0.1649572 0.2724946), wk = 0.0033003 k( 248) = ( 0.0884354 0.1531746 0.2724946), wk = 0.0033003 k( 249) = ( 0.0816327 0.1413919 0.2724946), wk = 0.0033003 k( 250) = ( 0.0748299 0.1296092 0.2724946), wk = 0.0033003 k( 251) = ( 0.0680272 0.1178266 0.2724946), wk = 0.0033003 k( 252) = ( 0.0612245 0.1060439 0.2724946), wk = 0.0033003 k( 253) = ( 0.0544218 0.0942613 0.2724946), wk = 0.0033003 k( 254) = ( 0.0476191 0.0824786 0.2724946), wk = 0.0033003 k( 255) = ( 0.0408163 0.0706960 0.2724946), wk = 0.0033003 k( 256) = ( 0.0340136 0.0589133 0.2724946), wk = 0.0033003 k( 257) = ( 0.0272109 0.0471306 0.2724946), wk = 0.0033003 k( 258) = ( 0.0204082 0.0353480 0.2724946), wk = 0.0033003 k( 259) = ( 0.0136054 0.0235653 0.2724946), wk = 0.0033003 k( 260) = ( 0.0068027 0.0117827 0.2724946), wk = 0.0033003 k( 261) = ( 0.0000000 0.0000000 0.2724946), wk = 0.0033003 k( 262) = ( 0.5000000 0.2886751 0.2724946), wk = 0.0033003 k( 263) = ( 0.5000000 0.2886751 0.2588698), wk = 0.0033003 k( 264) = ( 0.5000000 0.2886751 0.2452451), wk = 0.0033003 k( 265) = ( 0.5000000 0.2886751 0.2316204), wk = 0.0033003 k( 266) = ( 0.5000000 0.2886751 0.2179957), wk = 0.0033003 k( 267) = ( 0.5000000 0.2886751 0.2043709), wk = 0.0033003 k( 268) = ( 0.5000000 0.2886751 0.1907462), wk = 0.0033003 k( 269) = ( 0.5000000 0.2886751 0.1771215), wk = 0.0033003 k( 270) = ( 0.5000000 0.2886751 0.1634967), wk = 0.0033003 k( 271) = ( 0.5000000 0.2886751 0.1498720), wk = 0.0033003 k( 272) = ( 0.5000000 0.2886751 0.1362473), wk = 0.0033003 k( 273) = ( 0.5000000 0.2886751 0.1226226), wk = 0.0033003 k( 274) = ( 0.5000000 0.2886751 0.1089978), wk = 0.0033003 k( 275) = ( 0.5000000 0.2886751 0.0953731), wk = 0.0033003 k( 276) = ( 0.5000000 0.2886751 0.0817484), wk = 0.0033003 k( 277) = ( 0.5000000 0.2886751 0.0681236), wk = 0.0033003 k( 278) = ( 0.5000000 0.2886751 0.0544989), wk = 0.0033003 k( 279) = ( 0.5000000 0.2886751 0.0408742), wk = 0.0033003 k( 280) = ( 0.5000000 0.2886751 0.0272495), wk = 0.0033003 k( 281) = ( 0.5000000 0.2886751 0.0136247), wk = 0.0033003 k( 282) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033003 k( 283) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033003 k( 284) = ( 0.3333333 0.5773503 0.0136247), wk = 0.0033003 k( 285) = ( 0.3333333 0.5773503 0.0272495), wk = 0.0033003 k( 286) = ( 0.3333333 0.5773503 0.0408742), wk = 0.0033003 k( 287) = ( 0.3333333 0.5773503 0.0544989), wk = 0.0033003 k( 288) = ( 0.3333333 0.5773503 0.0681236), wk = 0.0033003 k( 289) = ( 0.3333333 0.5773503 0.0817484), wk = 0.0033003 k( 290) = ( 0.3333333 0.5773503 0.0953731), wk = 0.0033003 k( 291) = ( 0.3333333 0.5773503 0.1089978), wk = 0.0033003 k( 292) = ( 0.3333333 0.5773503 0.1226226), wk = 0.0033003 k( 293) = ( 0.3333333 0.5773503 0.1362473), wk = 0.0033003 k( 294) = ( 0.3333333 0.5773503 0.1498720), wk = 0.0033003 k( 295) = ( 0.3333333 0.5773503 0.1634967), wk = 0.0033003 k( 296) = ( 0.3333333 0.5773503 0.1771215), wk = 0.0033003 k( 297) = ( 0.3333333 0.5773503 0.1907462), wk = 0.0033003 k( 298) = ( 0.3333333 0.5773503 0.2043709), wk = 0.0033003 k( 299) = ( 0.3333333 0.5773503 0.2179957), wk = 0.0033003 k( 300) = ( 0.3333333 0.5773503 0.2316204), wk = 0.0033003 k( 301) = ( 0.3333333 0.5773503 0.2452451), wk = 0.0033003 k( 302) = ( 0.3333333 0.5773503 0.2588698), wk = 0.0033003 k( 303) = ( 0.3333333 0.5773503 0.2724946), wk = 0.0033003 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033003 k( 2) = ( 0.0116279 0.0000000 -0.0000000), wk = 0.0033003 k( 3) = ( 0.0232558 0.0000000 -0.0000000), wk = 0.0033003 k( 4) = ( 0.0348837 0.0000000 -0.0000000), wk = 0.0033003 k( 5) = ( 0.0465116 0.0000000 -0.0000000), wk = 0.0033003 k( 6) = ( 0.0581395 -0.0000000 -0.0000000), wk = 0.0033003 k( 7) = ( 0.0697674 0.0000000 -0.0000000), wk = 0.0033003 k( 8) = ( 0.0813954 -0.0000000 -0.0000000), wk = 0.0033003 k( 9) = ( 0.0930233 0.0000000 -0.0000000), wk = 0.0033003 k( 10) = ( 0.1046512 0.0000000 -0.0000000), wk = 0.0033003 k( 11) = ( 0.1162791 -0.0000000 -0.0000000), wk = 0.0033003 k( 12) = ( 0.1279070 0.0000000 -0.0000000), wk = 0.0033003 k( 13) = ( 0.1395349 0.0000000 -0.0000000), wk = 0.0033003 k( 14) = ( 0.1511628 0.0000000 -0.0000000), wk = 0.0033003 k( 15) = ( 0.1627907 -0.0000000 -0.0000000), wk = 0.0033003 k( 16) = ( 0.1744186 0.0000000 -0.0000000), wk = 0.0033003 k( 17) = ( 0.1860465 0.0000000 -0.0000000), wk = 0.0033003 k( 18) = ( 0.1976744 0.0000000 -0.0000000), wk = 0.0033003 k( 19) = ( 0.2093023 0.0000000 -0.0000000), wk = 0.0033003 k( 20) = ( 0.2209302 -0.0000000 -0.0000000), wk = 0.0033003 k( 21) = ( 0.2325581 -0.0000000 -0.0000000), wk = 0.0033003 k( 22) = ( 0.2441860 0.0000000 -0.0000000), wk = 0.0033003 k( 23) = ( 0.2558140 0.0000000 -0.0000000), wk = 0.0033003 k( 24) = ( 0.2674419 0.0000000 -0.0000000), wk = 0.0033003 k( 25) = ( 0.2790698 0.0000000 -0.0000000), wk = 0.0033003 k( 26) = ( 0.2906977 0.0000000 -0.0000000), wk = 0.0033003 k( 27) = ( 0.3023256 0.0000000 -0.0000000), wk = 0.0033003 k( 28) = ( 0.3139535 0.0000000 -0.0000000), wk = 0.0033003 k( 29) = ( 0.3255814 -0.0000000 -0.0000000), wk = 0.0033003 k( 30) = ( 0.3372093 0.0000000 -0.0000000), wk = 0.0033003 k( 31) = ( 0.3488372 0.0000000 0.0000000), wk = 0.0033003 k( 32) = ( 0.3604651 0.0000000 -0.0000000), wk = 0.0033003 k( 33) = ( 0.3720930 0.0000000 -0.0000000), wk = 0.0033003 k( 34) = ( 0.3837209 0.0000000 -0.0000000), wk = 0.0033003 k( 35) = ( 0.3953488 0.0000000 -0.0000000), wk = 0.0033003 k( 36) = ( 0.4069767 0.0000000 -0.0000000), wk = 0.0033003 k( 37) = ( 0.4186047 0.0000000 -0.0000000), wk = 0.0033003 k( 38) = ( 0.4302326 0.0000000 -0.0000000), wk = 0.0033003 k( 39) = ( 0.4418605 0.0000000 -0.0000000), wk = 0.0033003 k( 40) = ( 0.4534884 0.0000000 -0.0000000), wk = 0.0033003 k( 41) = ( 0.4651163 -0.0000000 -0.0000000), wk = 0.0033003 k( 42) = ( 0.4767442 -0.0000000 -0.0000000), wk = 0.0033003 k( 43) = ( 0.4883721 0.0000000 -0.0000000), wk = 0.0033003 k( 44) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033003 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033003 k( 46) = ( 0.4933333 0.0133333 -0.0000000), wk = 0.0033003 k( 47) = ( 0.4866667 0.0266667 -0.0000000), wk = 0.0033003 k( 48) = ( 0.4800000 0.0400000 -0.0000000), wk = 0.0033003 k( 49) = ( 0.4733333 0.0533333 -0.0000000), wk = 0.0033003 k( 50) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0033003 k( 51) = ( 0.4600000 0.0800000 -0.0000000), wk = 0.0033003 k( 52) = ( 0.4533333 0.0933333 -0.0000000), wk = 0.0033003 k( 53) = ( 0.4466667 0.1066667 -0.0000000), wk = 0.0033003 k( 54) = ( 0.4400000 0.1200000 0.0000000), wk = 0.0033003 k( 55) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0033003 k( 56) = ( 0.4266667 0.1466667 -0.0000000), wk = 0.0033003 k( 57) = ( 0.4200000 0.1600000 -0.0000000), wk = 0.0033003 k( 58) = ( 0.4133333 0.1733333 -0.0000000), wk = 0.0033003 k( 59) = ( 0.4066667 0.1866667 -0.0000000), wk = 0.0033003 k( 60) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0033003 k( 61) = ( 0.3933333 0.2133333 -0.0000000), wk = 0.0033003 k( 62) = ( 0.3866667 0.2266667 0.0000000), wk = 0.0033003 k( 63) = ( 0.3800000 0.2400000 -0.0000000), wk = 0.0033003 k( 64) = ( 0.3733333 0.2533333 -0.0000000), wk = 0.0033003 k( 65) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0033003 k( 66) = ( 0.3600000 0.2800000 -0.0000000), wk = 0.0033003 k( 67) = ( 0.3533333 0.2933333 0.0000000), wk = 0.0033003 k( 68) = ( 0.3466667 0.3066667 -0.0000000), wk = 0.0033003 k( 69) = ( 0.3400000 0.3200000 -0.0000000), wk = 0.0033003 k( 70) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033003 k( 71) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033003 k( 72) = ( 0.3265306 0.3265306 -0.0000000), wk = 0.0033003 k( 73) = ( 0.3197279 0.3197279 0.0000000), wk = 0.0033003 k( 74) = ( 0.3129252 0.3129252 -0.0000000), wk = 0.0033003 k( 75) = ( 0.3061224 0.3061225 -0.0000000), wk = 0.0033003 k( 76) = ( 0.2993197 0.2993197 0.0000000), wk = 0.0033003 k( 77) = ( 0.2925170 0.2925170 -0.0000000), wk = 0.0033003 k( 78) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0033003 k( 79) = ( 0.2789116 0.2789116 -0.0000000), wk = 0.0033003 k( 80) = ( 0.2721088 0.2721088 -0.0000000), wk = 0.0033003 k( 81) = ( 0.2653061 0.2653061 -0.0000000), wk = 0.0033003 k( 82) = ( 0.2585034 0.2585034 -0.0000000), wk = 0.0033003 k( 83) = ( 0.2517007 0.2517007 -0.0000000), wk = 0.0033003 k( 84) = ( 0.2448980 0.2448980 -0.0000000), wk = 0.0033003 k( 85) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0033003 k( 86) = ( 0.2312925 0.2312925 -0.0000000), wk = 0.0033003 k( 87) = ( 0.2244898 0.2244898 -0.0000000), wk = 0.0033003 k( 88) = ( 0.2176871 0.2176871 -0.0000000), wk = 0.0033003 k( 89) = ( 0.2108843 0.2108844 -0.0000000), wk = 0.0033003 k( 90) = ( 0.2040816 0.2040816 0.0000000), wk = 0.0033003 k( 91) = ( 0.1972789 0.1972789 -0.0000000), wk = 0.0033003 k( 92) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0033003 k( 93) = ( 0.1836735 0.1836735 0.0000000), wk = 0.0033003 k( 94) = ( 0.1768707 0.1768707 -0.0000000), wk = 0.0033003 k( 95) = ( 0.1700680 0.1700680 -0.0000000), wk = 0.0033003 k( 96) = ( 0.1632653 0.1632653 -0.0000000), wk = 0.0033003 k( 97) = ( 0.1564626 0.1564626 -0.0000000), wk = 0.0033003 k( 98) = ( 0.1496599 0.1496599 -0.0000000), wk = 0.0033003 k( 99) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0033003 k( 100) = ( 0.1360544 0.1360544 -0.0000000), wk = 0.0033003 k( 101) = ( 0.1292517 0.1292517 -0.0000000), wk = 0.0033003 k( 102) = ( 0.1224490 0.1224490 -0.0000000), wk = 0.0033003 k( 103) = ( 0.1156463 0.1156463 -0.0000000), wk = 0.0033003 k( 104) = ( 0.1088435 0.1088435 0.0000000), wk = 0.0033003 k( 105) = ( 0.1020408 0.1020408 0.0000000), wk = 0.0033003 k( 106) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0033003 k( 107) = ( 0.0884354 0.0884354 -0.0000000), wk = 0.0033003 k( 108) = ( 0.0816327 0.0816327 0.0000000), wk = 0.0033003 k( 109) = ( 0.0748299 0.0748299 -0.0000000), wk = 0.0033003 k( 110) = ( 0.0680272 0.0680272 -0.0000000), wk = 0.0033003 k( 111) = ( 0.0612245 0.0612245 -0.0000000), wk = 0.0033003 k( 112) = ( 0.0544218 0.0544218 0.0000000), wk = 0.0033003 k( 113) = ( 0.0476191 0.0476191 -0.0000000), wk = 0.0033003 k( 114) = ( 0.0408163 0.0408163 -0.0000000), wk = 0.0033003 k( 115) = ( 0.0340136 0.0340136 -0.0000000), wk = 0.0033003 k( 116) = ( 0.0272109 0.0272109 -0.0000000), wk = 0.0033003 k( 117) = ( 0.0204082 0.0204082 -0.0000000), wk = 0.0033003 k( 118) = ( 0.0136054 0.0136054 -0.0000000), wk = 0.0033003 k( 119) = ( 0.0068027 0.0068027 -0.0000000), wk = 0.0033003 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033003 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033003 k( 122) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0033003 k( 123) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0033003 k( 124) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0033003 k( 125) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0033003 k( 126) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0033003 k( 127) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0033003 k( 128) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0033003 k( 129) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0033003 k( 130) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0033003 k( 131) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0033003 k( 132) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0033003 k( 133) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0033003 k( 134) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0033003 k( 135) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0033003 k( 136) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0033003 k( 137) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0033003 k( 138) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0033003 k( 139) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0033003 k( 140) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0033003 k( 141) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033003 k( 142) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033003 k( 143) = ( 0.0116279 0.0000000 0.5000000), wk = 0.0033003 k( 144) = ( 0.0232558 0.0000000 0.5000000), wk = 0.0033003 k( 145) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0033003 k( 146) = ( 0.0465116 0.0000000 0.5000000), wk = 0.0033003 k( 147) = ( 0.0581395 -0.0000000 0.5000000), wk = 0.0033003 k( 148) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0033003 k( 149) = ( 0.0813954 -0.0000000 0.5000000), wk = 0.0033003 k( 150) = ( 0.0930233 0.0000000 0.5000000), wk = 0.0033003 k( 151) = ( 0.1046512 0.0000000 0.5000000), wk = 0.0033003 k( 152) = ( 0.1162791 -0.0000000 0.5000000), wk = 0.0033003 k( 153) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0033003 k( 154) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0033003 k( 155) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0033003 k( 156) = ( 0.1627907 -0.0000000 0.5000000), wk = 0.0033003 k( 157) = ( 0.1744186 0.0000000 0.5000000), wk = 0.0033003 k( 158) = ( 0.1860465 0.0000000 0.5000000), wk = 0.0033003 k( 159) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0033003 k( 160) = ( 0.2093023 0.0000000 0.5000000), wk = 0.0033003 k( 161) = ( 0.2209302 -0.0000000 0.5000000), wk = 0.0033003 k( 162) = ( 0.2325581 -0.0000000 0.5000000), wk = 0.0033003 k( 163) = ( 0.2441860 0.0000000 0.5000000), wk = 0.0033003 k( 164) = ( 0.2558140 0.0000000 0.5000000), wk = 0.0033003 k( 165) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0033003 k( 166) = ( 0.2790698 0.0000000 0.5000000), wk = 0.0033003 k( 167) = ( 0.2906977 0.0000000 0.5000000), wk = 0.0033003 k( 168) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0033003 k( 169) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0033003 k( 170) = ( 0.3255814 -0.0000000 0.5000000), wk = 0.0033003 k( 171) = ( 0.3372093 0.0000000 0.5000000), wk = 0.0033003 k( 172) = ( 0.3488372 0.0000000 0.5000000), wk = 0.0033003 k( 173) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0033003 k( 174) = ( 0.3720930 0.0000000 0.5000000), wk = 0.0033003 k( 175) = ( 0.3837209 0.0000000 0.5000000), wk = 0.0033003 k( 176) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0033003 k( 177) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0033003 k( 178) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0033003 k( 179) = ( 0.4302326 0.0000000 0.5000000), wk = 0.0033003 k( 180) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0033003 k( 181) = ( 0.4534884 0.0000000 0.5000000), wk = 0.0033003 k( 182) = ( 0.4651163 -0.0000000 0.5000000), wk = 0.0033003 k( 183) = ( 0.4767442 -0.0000000 0.5000000), wk = 0.0033003 k( 184) = ( 0.4883721 0.0000000 0.5000000), wk = 0.0033003 k( 185) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033003 k( 186) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033003 k( 187) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0033003 k( 188) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0033003 k( 189) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0033003 k( 190) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0033003 k( 191) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0033003 k( 192) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0033003 k( 193) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0033003 k( 194) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0033003 k( 195) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0033003 k( 196) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0033003 k( 197) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0033003 k( 198) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0033003 k( 199) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0033003 k( 200) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0033003 k( 201) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0033003 k( 202) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0033003 k( 203) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0033003 k( 204) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0033003 k( 205) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0033003 k( 206) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0033003 k( 207) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0033003 k( 208) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0033003 k( 209) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0033003 k( 210) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0033003 k( 211) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033003 k( 212) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033003 k( 213) = ( 0.3265306 0.3265306 0.5000000), wk = 0.0033003 k( 214) = ( 0.3197279 0.3197279 0.5000000), wk = 0.0033003 k( 215) = ( 0.3129252 0.3129252 0.5000000), wk = 0.0033003 k( 216) = ( 0.3061224 0.3061225 0.5000000), wk = 0.0033003 k( 217) = ( 0.2993197 0.2993197 0.5000000), wk = 0.0033003 k( 218) = ( 0.2925170 0.2925170 0.5000000), wk = 0.0033003 k( 219) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0033003 k( 220) = ( 0.2789116 0.2789116 0.5000000), wk = 0.0033003 k( 221) = ( 0.2721088 0.2721088 0.5000000), wk = 0.0033003 k( 222) = ( 0.2653061 0.2653061 0.5000000), wk = 0.0033003 k( 223) = ( 0.2585034 0.2585034 0.5000000), wk = 0.0033003 k( 224) = ( 0.2517007 0.2517007 0.5000000), wk = 0.0033003 k( 225) = ( 0.2448980 0.2448980 0.5000000), wk = 0.0033003 k( 226) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0033003 k( 227) = ( 0.2312925 0.2312925 0.5000000), wk = 0.0033003 k( 228) = ( 0.2244898 0.2244898 0.5000000), wk = 0.0033003 k( 229) = ( 0.2176871 0.2176871 0.5000000), wk = 0.0033003 k( 230) = ( 0.2108843 0.2108844 0.5000000), wk = 0.0033003 k( 231) = ( 0.2040816 0.2040816 0.5000000), wk = 0.0033003 k( 232) = ( 0.1972789 0.1972789 0.5000000), wk = 0.0033003 k( 233) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0033003 k( 234) = ( 0.1836735 0.1836735 0.5000000), wk = 0.0033003 k( 235) = ( 0.1768707 0.1768707 0.5000000), wk = 0.0033003 k( 236) = ( 0.1700680 0.1700680 0.5000000), wk = 0.0033003 k( 237) = ( 0.1632653 0.1632653 0.5000000), wk = 0.0033003 k( 238) = ( 0.1564626 0.1564626 0.5000000), wk = 0.0033003 k( 239) = ( 0.1496599 0.1496599 0.5000000), wk = 0.0033003 k( 240) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0033003 k( 241) = ( 0.1360544 0.1360544 0.5000000), wk = 0.0033003 k( 242) = ( 0.1292517 0.1292517 0.5000000), wk = 0.0033003 k( 243) = ( 0.1224490 0.1224490 0.5000000), wk = 0.0033003 k( 244) = ( 0.1156463 0.1156463 0.5000000), wk = 0.0033003 k( 245) = ( 0.1088435 0.1088435 0.5000000), wk = 0.0033003 k( 246) = ( 0.1020408 0.1020408 0.5000000), wk = 0.0033003 k( 247) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0033003 k( 248) = ( 0.0884354 0.0884354 0.5000000), wk = 0.0033003 k( 249) = ( 0.0816327 0.0816327 0.5000000), wk = 0.0033003 k( 250) = ( 0.0748299 0.0748299 0.5000000), wk = 0.0033003 k( 251) = ( 0.0680272 0.0680272 0.5000000), wk = 0.0033003 k( 252) = ( 0.0612245 0.0612245 0.5000000), wk = 0.0033003 k( 253) = ( 0.0544218 0.0544218 0.5000000), wk = 0.0033003 k( 254) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0033003 k( 255) = ( 0.0408163 0.0408163 0.5000000), wk = 0.0033003 k( 256) = ( 0.0340136 0.0340136 0.5000000), wk = 0.0033003 k( 257) = ( 0.0272109 0.0272109 0.5000000), wk = 0.0033003 k( 258) = ( 0.0204082 0.0204082 0.5000000), wk = 0.0033003 k( 259) = ( 0.0136054 0.0136054 0.5000000), wk = 0.0033003 k( 260) = ( 0.0068027 0.0068027 0.5000000), wk = 0.0033003 k( 261) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033003 k( 262) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033003 k( 263) = ( 0.5000000 0.0000000 0.4750000), wk = 0.0033003 k( 264) = ( 0.5000000 0.0000000 0.4500000), wk = 0.0033003 k( 265) = ( 0.5000000 0.0000000 0.4250000), wk = 0.0033003 k( 266) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0033003 k( 267) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0033003 k( 268) = ( 0.5000000 0.0000000 0.3500000), wk = 0.0033003 k( 269) = ( 0.5000000 0.0000000 0.3250000), wk = 0.0033003 k( 270) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0033003 k( 271) = ( 0.5000000 0.0000000 0.2750000), wk = 0.0033003 k( 272) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0033003 k( 273) = ( 0.5000000 0.0000000 0.2250000), wk = 0.0033003 k( 274) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0033003 k( 275) = ( 0.5000000 0.0000000 0.1750000), wk = 0.0033003 k( 276) = ( 0.5000000 0.0000000 0.1500000), wk = 0.0033003 k( 277) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0033003 k( 278) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0033003 k( 279) = ( 0.5000000 0.0000000 0.0750000), wk = 0.0033003 k( 280) = ( 0.5000000 0.0000000 0.0500000), wk = 0.0033003 k( 281) = ( 0.5000000 0.0000000 0.0250000), wk = 0.0033003 k( 282) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033003 k( 283) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033003 k( 284) = ( 0.3333333 0.3333333 0.0250000), wk = 0.0033003 k( 285) = ( 0.3333333 0.3333333 0.0500000), wk = 0.0033003 k( 286) = ( 0.3333333 0.3333333 0.0750000), wk = 0.0033003 k( 287) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0033003 k( 288) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0033003 k( 289) = ( 0.3333333 0.3333333 0.1500000), wk = 0.0033003 k( 290) = ( 0.3333333 0.3333333 0.1750000), wk = 0.0033003 k( 291) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0033003 k( 292) = ( 0.3333333 0.3333333 0.2250000), wk = 0.0033003 k( 293) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0033003 k( 294) = ( 0.3333333 0.3333333 0.2750000), wk = 0.0033003 k( 295) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0033003 k( 296) = ( 0.3333333 0.3333333 0.3250000), wk = 0.0033003 k( 297) = ( 0.3333333 0.3333333 0.3500000), wk = 0.0033003 k( 298) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0033003 k( 299) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0033003 k( 300) = ( 0.3333333 0.3333333 0.4250000), wk = 0.0033003 k( 301) = ( 0.3333333 0.3333333 0.4500000), wk = 0.0033003 k( 302) = ( 0.3333333 0.3333333 0.4750000), wk = 0.0033003 k( 303) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033003 Dense grid: 121411 G-vectors FFT dimensions: ( 54, 54, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 862, 32) NL pseudopotentials 1.26 Mb ( 431, 192) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3379) G-vector shells 0.01 Mb ( 1511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 862, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.19 Mb ( 192, 2, 32) The potential is recalculated from file : ./LiAl.save/charge-density.dat Starting wfc are 72 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 5.0 secs Computing kpt #: 4 total cpu time spent up to now is 6.0 secs Computing kpt #: 5 total cpu time spent up to now is 7.0 secs Computing kpt #: 6 total cpu time spent up to now is 8.0 secs Computing kpt #: 7 total cpu time spent up to now is 8.8 secs Computing kpt #: 8 total cpu time spent up to now is 9.6 secs Computing kpt #: 9 total cpu time spent up to now is 10.4 secs Computing kpt #: 10 total cpu time spent up to now is 11.1 secs Computing kpt #: 11 total cpu time spent up to now is 11.8 secs Computing kpt #: 12 total cpu time spent up to now is 12.4 secs Computing kpt #: 13 total cpu time spent up to now is 13.2 secs Computing kpt #: 14 total cpu time spent up to now is 14.0 secs Computing kpt #: 15 total cpu time spent up to now is 15.1 secs Computing kpt #: 16 total cpu time spent up to now is 16.2 secs Computing kpt #: 17 total cpu time spent up to now is 17.1 secs Computing kpt #: 18 total cpu time spent up to now is 17.7 secs Computing kpt #: 19 total cpu time spent up to now is 18.4 secs Computing kpt #: 20 total cpu time spent up to now is 19.0 secs Computing kpt #: 21 total cpu time spent up to now is 19.6 secs Computing kpt #: 22 total cpu time spent up to now is 20.2 secs Computing kpt #: 23 total cpu time spent up to now is 20.9 secs Computing kpt #: 24 total cpu time spent up to now is 21.7 secs Computing kpt #: 25 total cpu time spent up to now is 22.4 secs Computing kpt #: 26 total cpu time spent up to now is 23.2 secs Computing kpt #: 27 total cpu time spent up to now is 23.9 secs Computing kpt #: 28 total cpu time spent up to now is 24.7 secs Computing kpt #: 29 total cpu time spent up to now is 25.4 secs Computing kpt #: 30 total cpu time spent up to now is 26.2 secs Computing kpt #: 31 total cpu time spent up to now is 26.8 secs Computing kpt #: 32 total cpu time spent up to now is 27.5 secs Computing kpt #: 33 total cpu time spent up to now is 28.1 secs Computing kpt #: 34 total cpu time spent up to now is 28.7 secs Computing kpt #: 35 total cpu time spent up to now is 29.4 secs Computing kpt #: 36 total cpu time spent up to now is 30.0 secs Computing kpt #: 37 total cpu time spent up to now is 30.6 secs Computing kpt #: 38 total cpu time spent up to now is 31.3 secs Computing kpt #: 39 total cpu time spent up to now is 31.9 secs Computing kpt #: 40 total cpu time spent up to now is 32.5 secs Computing kpt #: 41 total cpu time spent up to now is 33.2 secs Computing kpt #: 42 total cpu time spent up to now is 33.8 secs Computing kpt #: 43 total cpu time spent up to now is 34.4 secs Computing kpt #: 44 total cpu time spent up to now is 35.0 secs Computing kpt #: 45 total cpu time spent up to now is 35.6 secs Computing kpt #: 46 total cpu time spent up to now is 36.2 secs Computing kpt #: 47 total cpu time spent up to now is 36.9 secs Computing kpt #: 48 total cpu time spent up to now is 37.5 secs Computing kpt #: 49 total cpu time spent up to now is 38.2 secs Computing kpt #: 50 total cpu time spent up to now is 38.8 secs Computing kpt #: 51 total cpu time spent up to now is 39.4 secs Computing kpt #: 52 total cpu time spent up to now is 40.0 secs Computing kpt #: 53 total cpu time spent up to now is 40.6 secs Computing kpt #: 54 total cpu time spent up to now is 41.2 secs Computing kpt #: 55 total cpu time spent up to now is 41.7 secs Computing kpt #: 56 total cpu time spent up to now is 42.3 secs Computing kpt #: 57 total cpu time spent up to now is 42.9 secs Computing kpt #: 58 total cpu time spent up to now is 43.5 secs Computing kpt #: 59 total cpu time spent up to now is 44.1 secs Computing kpt #: 60 total cpu time spent up to now is 44.7 secs Computing kpt #: 61 total cpu time spent up to now is 45.3 secs Computing kpt #: 62 total cpu time spent up to now is 45.9 secs Computing kpt #: 63 total cpu time spent up to now is 46.5 secs Computing kpt #: 64 total cpu time spent up to now is 47.1 secs Computing kpt #: 65 total cpu time spent up to now is 47.8 secs Computing kpt #: 66 total cpu time spent up to now is 48.5 secs Computing kpt #: 67 total cpu time spent up to now is 49.3 secs Computing kpt #: 68 total cpu time spent up to now is 50.1 secs Computing kpt #: 69 total cpu time spent up to now is 51.2 secs Computing kpt #: 70 total cpu time spent up to now is 52.0 secs Computing kpt #: 71 total cpu time spent up to now is 52.8 secs Computing kpt #: 72 total cpu time spent up to now is 53.9 secs Computing kpt #: 73 total cpu time spent up to now is 54.9 secs Computing kpt #: 74 total cpu time spent up to now is 55.9 secs Computing kpt #: 75 total cpu time spent up to now is 56.8 secs Computing kpt #: 76 total cpu time spent up to now is 57.6 secs Computing kpt #: 77 total cpu time spent up to now is 58.5 secs Computing kpt #: 78 total cpu time spent up to now is 59.3 secs Computing kpt #: 79 total cpu time spent up to now is 60.0 secs Computing kpt #: 80 total cpu time spent up to now is 60.9 secs Computing kpt #: 81 total cpu time spent up to now is 61.6 secs Computing kpt #: 82 total cpu time spent up to now is 62.5 secs Computing kpt #: 83 total cpu time spent up to now is 63.3 secs Computing kpt #: 84 total cpu time spent up to now is 64.1 secs Computing kpt #: 85 total cpu time spent up to now is 65.0 secs Computing kpt #: 86 total cpu time spent up to now is 65.8 secs Computing kpt #: 87 total cpu time spent up to now is 66.6 secs Computing kpt #: 88 total cpu time spent up to now is 67.5 secs Computing kpt #: 89 total cpu time spent up to now is 68.3 secs Computing kpt #: 90 total cpu time spent up to now is 69.1 secs Computing kpt #: 91 total cpu time spent up to now is 70.0 secs Computing kpt #: 92 total cpu time spent up to now is 71.1 secs Computing kpt #: 93 total cpu time spent up to now is 72.2 secs Computing kpt #: 94 total cpu time spent up to now is 73.1 secs Computing kpt #: 95 total cpu time spent up to now is 73.9 secs Computing kpt #: 96 total cpu time spent up to now is 74.7 secs Computing kpt #: 97 total cpu time spent up to now is 75.6 secs Computing kpt #: 98 total cpu time spent up to now is 76.4 secs Computing kpt #: 99 total cpu time spent up to now is 77.0 secs Computing kpt #: 100 total cpu time spent up to now is 77.6 secs Computing kpt #: 101 total cpu time spent up to now is 78.3 secs Computing kpt #: 102 total cpu time spent up to now is 78.9 secs Computing kpt #: 103 total cpu time spent up to now is 79.5 secs Computing kpt #: 104 total cpu time spent up to now is 80.2 secs Computing kpt #: 105 total cpu time spent up to now is 81.0 secs Computing kpt #: 106 total cpu time spent up to now is 81.9 secs Computing kpt #: 107 total cpu time spent up to now is 82.5 secs Computing kpt #: 108 total cpu time spent up to now is 83.3 secs Computing kpt #: 109 total cpu time spent up to now is 84.0 secs Computing kpt #: 110 total cpu time spent up to now is 84.7 secs Computing kpt #: 111 total cpu time spent up to now is 85.5 secs Computing kpt #: 112 total cpu time spent up to now is 86.3 secs Computing kpt #: 113 total cpu time spent up to now is 87.2 secs Computing kpt #: 114 total cpu time spent up to now is 88.1 secs Computing kpt #: 115 total cpu time spent up to now is 89.1 secs Computing kpt #: 116 total cpu time spent up to now is 90.1 secs Computing kpt #: 117 total cpu time spent up to now is 91.2 secs Computing kpt #: 118 total cpu time spent up to now is 92.3 secs Computing kpt #: 119 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 94.1 secs Computing kpt #: 120 total cpu time spent up to now is 95.1 secs Computing kpt #: 121 total cpu time spent up to now is 96.1 secs Computing kpt #: 122 total cpu time spent up to now is 97.6 secs Computing kpt #: 123 total cpu time spent up to now is 98.7 secs Computing kpt #: 124 total cpu time spent up to now is 99.8 secs Computing kpt #: 125 total cpu time spent up to now is 100.8 secs Computing kpt #: 126 total cpu time spent up to now is 101.9 secs Computing kpt #: 127 total cpu time spent up to now is 102.8 secs Computing kpt #: 128 total cpu time spent up to now is 103.8 secs Computing kpt #: 129 total cpu time spent up to now is 104.6 secs Computing kpt #: 130 total cpu time spent up to now is 105.4 secs Computing kpt #: 131 total cpu time spent up to now is 106.2 secs Computing kpt #: 132 total cpu time spent up to now is 107.0 secs Computing kpt #: 133 total cpu time spent up to now is 107.8 secs Computing kpt #: 134 total cpu time spent up to now is 108.5 secs Computing kpt #: 135 total cpu time spent up to now is 109.3 secs Computing kpt #: 136 total cpu time spent up to now is 110.1 secs Computing kpt #: 137 total cpu time spent up to now is 110.8 secs Computing kpt #: 138 total cpu time spent up to now is 111.6 secs Computing kpt #: 139 total cpu time spent up to now is 112.3 secs Computing kpt #: 140 total cpu time spent up to now is 112.9 secs Computing kpt #: 141 total cpu time spent up to now is 113.5 secs Computing kpt #: 142 total cpu time spent up to now is 114.1 secs Computing kpt #: 143 total cpu time spent up to now is 114.8 secs Computing kpt #: 144 total cpu time spent up to now is 115.4 secs Computing kpt #: 145 total cpu time spent up to now is 116.1 secs Computing kpt #: 146 total cpu time spent up to now is 116.7 secs Computing kpt #: 147 total cpu time spent up to now is 117.4 secs Computing kpt #: 148 total cpu time spent up to now is 118.0 secs Computing kpt #: 149 total cpu time spent up to now is 118.7 secs Computing kpt #: 150 total cpu time spent up to now is 119.3 secs Computing kpt #: 151 total cpu time spent up to now is 119.9 secs Computing kpt #: 152 total cpu time spent up to now is 120.6 secs Computing kpt #: 153 total cpu time spent up to now is 121.2 secs Computing kpt #: 154 total cpu time spent up to now is 121.8 secs Computing kpt #: 155 total cpu time spent up to now is 122.4 secs Computing kpt #: 156 total cpu time spent up to now is 123.1 secs Computing kpt #: 157 total cpu time spent up to now is 123.9 secs Computing kpt #: 158 total cpu time spent up to now is 124.6 secs Computing kpt #: 159 total cpu time spent up to now is 125.4 secs Computing kpt #: 160 total cpu time spent up to now is 126.1 secs Computing kpt #: 161 total cpu time spent up to now is 126.7 secs Computing kpt #: 162 total cpu time spent up to now is 127.3 secs Computing kpt #: 163 total cpu time spent up to now is 127.9 secs Computing kpt #: 164 total cpu time spent up to now is 128.5 secs Computing kpt #: 165 total cpu time spent up to now is 129.1 secs Computing kpt #: 166 total cpu time spent up to now is 129.6 secs Computing kpt #: 167 total cpu time spent up to now is 130.2 secs Computing kpt #: 168 total cpu time spent up to now is 130.8 secs Computing kpt #: 169 total cpu time spent up to now is 131.3 secs Computing kpt #: 170 total cpu time spent up to now is 131.9 secs Computing kpt #: 171 total cpu time spent up to now is 132.4 secs Computing kpt #: 172 total cpu time spent up to now is 133.0 secs Computing kpt #: 173 total cpu time spent up to now is 133.5 secs Computing kpt #: 174 total cpu time spent up to now is 134.1 secs Computing kpt #: 175 total cpu time spent up to now is 134.6 secs Computing kpt #: 176 total cpu time spent up to now is 135.2 secs Computing kpt #: 177 total cpu time spent up to now is 135.7 secs Computing kpt #: 178 total cpu time spent up to now is 136.2 secs Computing kpt #: 179 total cpu time spent up to now is 136.8 secs Computing kpt #: 180 total cpu time spent up to now is 137.3 secs Computing kpt #: 181 total cpu time spent up to now is 137.8 secs Computing kpt #: 182 total cpu time spent up to now is 138.4 secs Computing kpt #: 183 total cpu time spent up to now is 138.9 secs Computing kpt #: 184 total cpu time spent up to now is 139.4 secs Computing kpt #: 185 total cpu time spent up to now is 140.0 secs Computing kpt #: 186 total cpu time spent up to now is 140.5 secs Computing kpt #: 187 total cpu time spent up to now is 141.0 secs Computing kpt #: 188 total cpu time spent up to now is 141.6 secs Computing kpt #: 189 total cpu time spent up to now is 142.1 secs Computing kpt #: 190 total cpu time spent up to now is 142.7 secs Computing kpt #: 191 total cpu time spent up to now is 143.2 secs Computing kpt #: 192 total cpu time spent up to now is 143.8 secs Computing kpt #: 193 total cpu time spent up to now is 144.3 secs Computing kpt #: 194 total cpu time spent up to now is 144.9 secs Computing kpt #: 195 total cpu time spent up to now is 145.5 secs Computing kpt #: 196 total cpu time spent up to now is 146.1 secs Computing kpt #: 197 total cpu time spent up to now is 146.6 secs Computing kpt #: 198 total cpu time spent up to now is 147.2 secs Computing kpt #: 199 total cpu time spent up to now is 147.8 secs Computing kpt #: 200 total cpu time spent up to now is 148.5 secs Computing kpt #: 201 total cpu time spent up to now is 149.1 secs Computing kpt #: 202 total cpu time spent up to now is 149.8 secs Computing kpt #: 203 total cpu time spent up to now is 150.4 secs Computing kpt #: 204 total cpu time spent up to now is 151.1 secs Computing kpt #: 205 total cpu time spent up to now is 151.7 secs Computing kpt #: 206 total cpu time spent up to now is 152.3 secs Computing kpt #: 207 total cpu time spent up to now is 152.9 secs Computing kpt #: 208 total cpu time spent up to now is 153.5 secs Computing kpt #: 209 total cpu time spent up to now is 154.0 secs Computing kpt #: 210 total cpu time spent up to now is 154.6 secs Computing kpt #: 211 total cpu time spent up to now is 155.2 secs Computing kpt #: 212 total cpu time spent up to now is 155.8 secs Computing kpt #: 213 total cpu time spent up to now is 156.3 secs Computing kpt #: 214 total cpu time spent up to now is 157.0 secs Computing kpt #: 215 total cpu time spent up to now is 157.5 secs Computing kpt #: 216 total cpu time spent up to now is 158.1 secs Computing kpt #: 217 total cpu time spent up to now is 158.7 secs Computing kpt #: 218 total cpu time spent up to now is 159.3 secs Computing kpt #: 219 total cpu time spent up to now is 159.9 secs Computing kpt #: 220 total cpu time spent up to now is 160.5 secs Computing kpt #: 221 total cpu time spent up to now is 161.1 secs Computing kpt #: 222 total cpu time spent up to now is 161.7 secs Computing kpt #: 223 total cpu time spent up to now is 162.3 secs Computing kpt #: 224 total cpu time spent up to now is 163.0 secs Computing kpt #: 225 total cpu time spent up to now is 163.6 secs Computing kpt #: 226 total cpu time spent up to now is 164.3 secs Computing kpt #: 227 total cpu time spent up to now is 165.0 secs Computing kpt #: 228 total cpu time spent up to now is 165.7 secs Computing kpt #: 229 total cpu time spent up to now is 166.5 secs Computing kpt #: 230 total cpu time spent up to now is 167.2 secs Computing kpt #: 231 total cpu time spent up to now is 167.9 secs Computing kpt #: 232 total cpu time spent up to now is 168.6 secs Computing kpt #: 233 total cpu time spent up to now is 169.2 secs Computing kpt #: 234 total cpu time spent up to now is 169.9 secs Computing kpt #: 235 total cpu time spent up to now is 170.6 secs Computing kpt #: 236 total cpu time spent up to now is 171.2 secs Computing kpt #: 237 total cpu time spent up to now is 171.9 secs Computing kpt #: 238 total cpu time spent up to now is 172.5 secs Computing kpt #: 239 total cpu time spent up to now is 173.3 secs Computing kpt #: 240 total cpu time spent up to now is 174.0 secs Computing kpt #: 241 total cpu time spent up to now is 174.7 secs Computing kpt #: 242 total cpu time spent up to now is 175.3 secs Computing kpt #: 243 total cpu time spent up to now is 176.0 secs Computing kpt #: 244 total cpu time spent up to now is 176.6 secs Computing kpt #: 245 total cpu time spent up to now is 177.2 secs Computing kpt #: 246 total cpu time spent up to now is 177.9 secs Computing kpt #: 247 total cpu time spent up to now is 178.5 secs Computing kpt #: 248 total cpu time spent up to now is 179.1 secs Computing kpt #: 249 total cpu time spent up to now is 179.8 secs Computing kpt #: 250 total cpu time spent up to now is 180.4 secs Computing kpt #: 251 total cpu time spent up to now is 181.1 secs Computing kpt #: 252 total cpu time spent up to now is 181.7 secs Computing kpt #: 253 total cpu time spent up to now is 182.4 secs Computing kpt #: 254 total cpu time spent up to now is 183.0 secs Computing kpt #: 255 total cpu time spent up to now is 183.7 secs Computing kpt #: 256 total cpu time spent up to now is 184.4 secs Computing kpt #: 257 total cpu time spent up to now is 185.1 secs Computing kpt #: 258 total cpu time spent up to now is 185.8 secs Computing kpt #: 259 total cpu time spent up to now is 186.4 secs Computing kpt #: 260 total cpu time spent up to now is 187.1 secs Computing kpt #: 261 total cpu time spent up to now is 187.7 secs Computing kpt #: 262 total cpu time spent up to now is 188.2 secs Computing kpt #: 263 total cpu time spent up to now is 188.7 secs Computing kpt #: 264 total cpu time spent up to now is 189.3 secs Computing kpt #: 265 total cpu time spent up to now is 189.8 secs Computing kpt #: 266 total cpu time spent up to now is 190.3 secs Computing kpt #: 267 total cpu time spent up to now is 190.9 secs Computing kpt #: 268 total cpu time spent up to now is 191.4 secs Computing kpt #: 269 total cpu time spent up to now is 191.9 secs Computing kpt #: 270 total cpu time spent up to now is 192.5 secs Computing kpt #: 271 total cpu time spent up to now is 193.0 secs Computing kpt #: 272 total cpu time spent up to now is 193.6 secs Computing kpt #: 273 total cpu time spent up to now is 194.1 secs Computing kpt #: 274 total cpu time spent up to now is 194.7 secs Computing kpt #: 275 total cpu time spent up to now is 195.2 secs Computing kpt #: 276 total cpu time spent up to now is 195.8 secs Computing kpt #: 277 total cpu time spent up to now is 196.3 secs Computing kpt #: 278 total cpu time spent up to now is 197.0 secs Computing kpt #: 279 total cpu time spent up to now is 197.6 secs Computing kpt #: 280 total cpu time spent up to now is 198.2 secs Computing kpt #: 281 total cpu time spent up to now is 198.9 secs Computing kpt #: 282 total cpu time spent up to now is 199.5 secs Computing kpt #: 283 total cpu time spent up to now is 200.3 secs Computing kpt #: 284 total cpu time spent up to now is 201.2 secs Computing kpt #: 285 total cpu time spent up to now is 202.0 secs Computing kpt #: 286 total cpu time spent up to now is 202.7 secs Computing kpt #: 287 total cpu time spent up to now is 203.3 secs Computing kpt #: 288 total cpu time spent up to now is 204.0 secs Computing kpt #: 289 total cpu time spent up to now is 204.6 secs Computing kpt #: 290 total cpu time spent up to now is 205.2 secs Computing kpt #: 291 total cpu time spent up to now is 205.8 secs Computing kpt #: 292 total cpu time spent up to now is 206.4 secs Computing kpt #: 293 total cpu time spent up to now is 207.0 secs Computing kpt #: 294 total cpu time spent up to now is 207.5 secs Computing kpt #: 295 total cpu time spent up to now is 208.1 secs Computing kpt #: 296 total cpu time spent up to now is 208.7 secs Computing kpt #: 297 total cpu time spent up to now is 209.3 secs Computing kpt #: 298 total cpu time spent up to now is 209.8 secs Computing kpt #: 299 total cpu time spent up to now is 210.4 secs Computing kpt #: 300 total cpu time spent up to now is 211.0 secs Computing kpt #: 301 total cpu time spent up to now is 211.6 secs Computing kpt #: 302 total cpu time spent up to now is 212.1 secs Computing kpt #: 303 total cpu time spent up to now is 212.7 secs ethr = 4.17E-08, avg # of iterations = 21.0 total cpu time spent up to now is 212.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 15187 PWs) bands (ev): -41.3694 -41.3694 -41.3539 -41.3539 -41.3456 -41.3456 -41.3302 -41.3302 -3.7825 -3.7825 -3.0272 -3.0272 0.7601 0.7601 4.6304 4.6304 4.7599 4.7599 4.7793 4.7793 4.9570 4.9570 4.9747 4.9747 6.0297 6.0297 6.1222 6.1222 6.1332 6.1332 6.7705 6.7705 k = 0.0116 0.0067-0.0000 ( 15219 PWs) bands (ev): -41.3694 -41.3694 -41.3539 -41.3539 -41.3456 -41.3456 -41.3302 -41.3302 -3.7813 -3.7813 -3.0259 -3.0259 0.7612 0.7612 4.6309 4.6309 4.7282 4.7282 4.7470 4.7470 4.9724 4.9724 4.9891 4.9891 6.0273 6.0273 6.1196 6.1196 6.1314 6.1314 6.7833 6.7833 k = 0.0233 0.0134-0.0000 ( 15223 PWs) bands (ev): -41.3694 -41.3694 -41.3539 -41.3539 -41.3456 -41.3456 -41.3302 -41.3302 -3.7775 -3.7775 -3.0221 -3.0221 0.7644 0.7644 4.6324 4.6324 4.6441 4.6441 4.6822 4.6822 4.9852 4.9852 5.0225 5.0225 6.0200 6.0200 6.1112 6.1112 6.1326 6.1326 6.8185 6.8185 k = 0.0349 0.0201-0.0000 ( 15221 PWs) bands (ev): -41.3694 -41.3694 -41.3538 -41.3538 -41.3457 -41.3457 -41.3303 -41.3303 -3.7713 -3.7713 -3.0157 -3.0157 0.7698 0.7698 4.5307 4.5307 4.6064 4.6064 4.6347 4.6347 4.9712 4.9712 5.0548 5.0548 6.0086 6.0086 6.1020 6.1020 6.1432 6.1432 6.8663 6.8663 k = 0.0465 0.0269-0.0000 ( 15193 PWs) bands (ev): -41.3693 -41.3693 -41.3538 -41.3538 -41.3457 -41.3457 -41.3303 -41.3303 -3.7626 -3.7626 -3.0068 -3.0068 0.7773 0.7773 4.4006 4.4006 4.5252 4.5252 4.6380 4.6380 4.9265 4.9265 5.0743 5.0743 5.9958 5.9958 6.0959 6.0959 6.1675 6.1675 6.9166 6.9166 k = 0.0581 0.0336-0.0000 ( 15191 PWs) bands (ev): -41.3692 -41.3692 -41.3537 -41.3537 -41.3458 -41.3458 -41.3304 -41.3304 -3.7515 -3.7515 -2.9953 -2.9953 0.7871 0.7871 4.2594 4.2594 4.4414 4.4414 4.6421 4.6421 4.8530 4.8530 5.0775 5.0775 5.9844 5.9844 6.0918 6.0918 6.2085 6.2085 6.9650 6.9650 k = 0.0698 0.0403-0.0000 ( 15181 PWs) bands (ev): -41.3692 -41.3692 -41.3536 -41.3536 -41.3458 -41.3458 -41.3305 -41.3305 -3.7378 -3.7378 -2.9812 -2.9812 0.7989 0.7989 4.1105 4.1105 4.3566 4.3566 4.6470 4.6470 4.7556 4.7556 5.0644 5.0644 5.9746 5.9746 6.0879 6.0879 6.2673 6.2673 7.0090 7.0090 k = 0.0814 0.0470-0.0000 ( 15169 PWs) bands (ev): -41.3691 -41.3691 -41.3535 -41.3535 -41.3459 -41.3459 -41.3305 -41.3305 -3.7217 -3.7217 -2.9646 -2.9646 0.8130 0.8130 3.9561 3.9561 4.2718 4.2718 4.6396 4.6396 4.6529 4.6529 5.0369 5.0369 5.9657 5.9657 6.0830 6.0830 6.3427 6.3427 7.0482 7.0482 k = 0.0930 0.0537-0.0000 ( 15171 PWs) bands (ev): -41.3690 -41.3690 -41.3534 -41.3534 -41.3460 -41.3460 -41.3306 -41.3306 -3.7031 -3.7031 -2.9455 -2.9455 0.8291 0.8291 3.7977 3.7977 4.1875 4.1875 4.5106 4.5106 4.6588 4.6588 4.9982 4.9982 5.9566 5.9566 6.0765 6.0765 6.4323 6.4323 7.0828 7.0828 k = 0.1047 0.0604-0.0000 ( 15165 PWs) bands (ev): -41.3688 -41.3688 -41.3533 -41.3533 -41.3461 -41.3461 -41.3308 -41.3308 -3.6820 -3.6820 -2.9238 -2.9238 0.8475 0.8475 3.6367 3.6367 4.1043 4.1043 4.3717 4.3717 4.6654 4.6654 4.9511 4.9511 5.9463 5.9463 6.0681 6.0681 6.5339 6.5339 7.1139 7.1139 k = 0.1163 0.0671-0.0000 ( 15155 PWs) bands (ev): -41.3687 -41.3687 -41.3532 -41.3532 -41.3463 -41.3463 -41.3309 -41.3309 -3.6585 -3.6585 -2.8997 -2.8997 0.8680 0.8680 3.4739 3.4739 4.0225 4.0225 4.2259 4.2259 4.6723 4.6723 4.8982 4.8982 5.9342 5.9342 6.0582 6.0582 6.6452 6.6452 7.1424 7.1424 k = 0.1279 0.0738-0.0000 ( 15143 PWs) bands (ev): -41.3685 -41.3685 -41.3530 -41.3530 -41.3464 -41.3464 -41.3310 -41.3310 -3.6325 -3.6325 -2.8730 -2.8730 0.8906 0.8906 3.3101 3.3101 3.9423 3.9423 4.0752 4.0752 4.6793 4.6793 4.8415 4.8415 5.9198 5.9198 6.0472 6.0472 6.7646 6.7646 7.1692 7.1692 k = 0.1395 0.0806-0.0000 ( 15149 PWs) bands (ev): -41.3684 -41.3684 -41.3529 -41.3529 -41.3465 -41.3465 -41.3312 -41.3312 -3.6040 -3.6040 -2.8438 -2.8438 0.9154 0.9154 3.1458 3.1458 3.8638 3.8638 3.9214 3.9214 4.6861 4.6861 4.7823 4.7823 5.9030 5.9030 6.0354 6.0354 6.8907 6.8907 7.1951 7.1951 k = 0.1512 0.0873-0.0000 ( 15155 PWs) bands (ev): -41.3682 -41.3682 -41.3527 -41.3527 -41.3467 -41.3467 -41.3313 -41.3313 -3.5732 -3.5732 -2.8121 -2.8121 0.9424 0.9424 2.9817 2.9817 3.7638 3.7638 3.7887 3.7887 4.6923 4.6923 4.7221 4.7221 5.8838 5.8838 6.0233 6.0233 7.0226 7.0226 7.2209 7.2209 k = 0.1628 0.0940-0.0000 ( 15151 PWs) bands (ev): -41.3680 -41.3680 -41.3525 -41.3525 -41.3469 -41.3469 -41.3315 -41.3315 -3.5399 -3.5399 -2.7780 -2.7780 0.9714 0.9714 2.8179 2.8179 3.6069 3.6069 3.7137 3.7137 4.6607 4.6607 4.6983 4.6983 5.8623 5.8623 6.0109 6.0109 7.1596 7.1596 7.2471 7.2471 k = 0.1744 0.1007-0.0000 ( 15143 PWs) bands (ev): -41.3678 -41.3678 -41.3523 -41.3523 -41.3471 -41.3471 -41.3317 -41.3317 -3.5041 -3.5041 -2.7415 -2.7415 1.0027 1.0027 2.6550 2.6550 3.4486 3.4486 3.6414 3.6414 4.6001 4.6001 4.7023 4.7023 5.8389 5.8389 5.9983 5.9983 7.1320 7.1320 7.2742 7.2742 k = 0.1860 0.1074-0.0000 ( 15137 PWs) bands (ev): -41.3676 -41.3676 -41.3521 -41.3521 -41.3473 -41.3473 -41.3319 -41.3319 -3.4660 -3.4660 -2.7025 -2.7025 1.0360 1.0360 2.4931 2.4931 3.2901 3.2901 3.5715 3.5715 4.5401 4.5401 4.7045 4.7045 5.8138 5.8138 5.9857 5.9857 6.9930 6.9930 7.3026 7.3026 k = 0.1977 0.1141-0.0000 ( 15137 PWs) bands (ev): -41.3674 -41.3674 -41.3519 -41.3519 -41.3475 -41.3475 -41.3321 -41.3321 -3.4255 -3.4255 -2.6611 -2.6611 1.0715 1.0715 2.3325 2.3325 3.1318 3.1318 3.5039 3.5039 4.4811 4.4811 4.7042 4.7042 5.7876 5.7876 5.9728 5.9728 6.8604 6.8604 7.3326 7.3326 k = 0.2093 0.1208-0.0000 ( 15137 PWs) bands (ev): -41.3672 -41.3672 -41.3517 -41.3517 -41.3477 -41.3477 -41.3323 -41.3323 -3.3826 -3.3826 -2.6173 -2.6173 1.1091 1.1091 2.1734 2.1734 2.9741 2.9741 3.4386 3.4386 4.4234 4.4234 4.7006 4.7006 5.7605 5.7605 5.9597 5.9597 6.7351 6.7351 7.3644 7.3644 k = 0.2209 0.1276-0.0000 ( 15125 PWs) bands (ev): -41.3669 -41.3669 -41.3514 -41.3514 -41.3479 -41.3479 -41.3325 -41.3325 -3.3374 -3.3374 -2.5713 -2.5713 1.1488 1.1488 2.0160 2.0160 2.8172 2.8172 3.3757 3.3757 4.3672 4.3672 4.6928 4.6928 5.7329 5.7329 5.9465 5.9465 6.6180 6.6180 7.3984 7.3984 k = 0.2326 0.1343-0.0000 ( 15129 PWs) bands (ev): -41.3667 -41.3667 -41.3512 -41.3512 -41.3481 -41.3481 -41.3328 -41.3328 -3.2898 -3.2898 -2.5229 -2.5229 1.1907 1.1907 1.8605 1.8605 2.6614 2.6614 3.3152 3.3152 4.3127 4.3127 4.6798 4.6798 5.7051 5.7051 5.9330 5.9330 6.5102 6.5102 7.4345 7.4345 k = 0.2442 0.1410-0.0000 ( 15147 PWs) bands (ev): -41.3664 -41.3664 -41.3509 -41.3509 -41.3484 -41.3484 -41.3330 -41.3330 -3.2399 -3.2399 -2.4723 -2.4723 1.2346 1.2346 1.7070 1.7070 2.5068 2.5068 3.2572 3.2572 4.2600 4.2600 4.6605 4.6605 5.6773 5.6773 5.9194 5.9194 6.4128 6.4128 7.4730 7.4730 k = 0.2558 0.1477-0.0000 ( 15157 PWs) bands (ev): -41.3661 -41.3661 -41.3507 -41.3507 -41.3487 -41.3487 -41.3333 -41.3333 -3.1877 -3.1877 -2.4196 -2.4196 1.2805 1.2805 1.5558 1.5558 2.3537 2.3537 3.2016 3.2016 4.2092 4.2092 4.6339 4.6339 5.6498 5.6498 5.9056 5.9056 6.3266 6.3266 7.5139 7.5139 k = 0.2674 0.1544-0.0000 ( 15171 PWs) bands (ev): -41.3659 -41.3659 -41.3504 -41.3504 -41.3489 -41.3489 -41.3335 -41.3335 -3.1333 -3.1333 -2.3647 -2.3647 1.3285 1.3285 1.4069 1.4069 2.2022 2.2022 3.1486 3.1486 4.1605 4.1605 4.5993 4.5993 5.6226 5.6226 5.8918 5.8918 6.2527 6.2527 7.4739 7.4739 k = 0.2791 0.1611-0.0000 ( 15173 PWs) bands (ev): -41.3656 -41.3656 -41.3501 -41.3501 -41.3492 -41.3492 -41.3338 -41.3338 -3.0767 -3.0767 -2.3078 -2.3078 1.2605 1.2605 1.3786 1.3786 2.0525 2.0525 3.0980 3.0980 4.1139 4.1139 4.5560 4.5560 5.5961 5.5961 5.8780 5.8780 6.1916 6.1916 7.4189 7.4189 k = 0.2907 0.1678-0.0000 ( 15187 PWs) bands (ev): -41.3653 -41.3653 -41.3499 -41.3499 -41.3495 -41.3495 -41.3341 -41.3341 -3.0180 -3.0180 -2.2490 -2.2490 1.1169 1.1169 1.4307 1.4307 1.9046 1.9046 3.0500 3.0500 4.0694 4.0694 4.5040 4.5040 5.5703 5.5703 5.8644 5.8644 6.1434 6.1434 7.3665 7.3665 k = 0.3023 0.1745-0.0000 ( 15187 PWs) bands (ev): -41.3650 -41.3650 -41.3497 -41.3497 -41.3496 -41.3496 -41.3344 -41.3344 -2.9571 -2.9571 -2.1885 -2.1885 0.9763 0.9763 1.4847 1.4847 1.7588 1.7588 3.0045 3.0045 4.0271 4.0271 4.4434 4.4434 5.5454 5.5454 5.8509 5.8509 6.1078 6.1078 7.3170 7.3170 k = 0.3140 0.1813-0.0000 ( 15183 PWs) bands (ev): -41.3647 -41.3647 -41.3500 -41.3500 -41.3493 -41.3493 -41.3346 -41.3346 -2.8943 -2.8943 -2.1264 -2.1264 0.8388 0.8388 1.5406 1.5406 1.6151 1.6151 2.9616 2.9616 3.9872 3.9872 4.3750 4.3750 5.5215 5.5215 5.8377 5.8377 6.0840 6.0840 7.2703 7.2703 k = 0.3256 0.1880-0.0000 ( 15185 PWs) bands (ev): -41.3644 -41.3644 -41.3503 -41.3503 -41.3490 -41.3490 -41.3349 -41.3349 -2.8295 -2.8295 -2.0629 -2.0629 0.7048 0.7048 1.4737 1.4737 1.5984 1.5984 2.9212 2.9212 3.9495 3.9495 4.2998 4.2998 5.4987 5.4987 5.8248 5.8248 6.0712 6.0712 7.2263 7.2263 k = 0.3372 0.1947-0.0000 ( 15181 PWs) bands (ev): -41.3641 -41.3641 -41.3506 -41.3506 -41.3487 -41.3487 -41.3352 -41.3352 -2.7628 -2.7628 -1.9983 -1.9983 0.5746 0.5746 1.3346 1.3346 1.6579 1.6579 2.8834 2.8834 3.9141 3.9141 4.2190 4.2190 5.4770 5.4770 5.8124 5.8124 6.0680 6.0680 7.1852 7.1852 k = 0.3488 0.2014-0.0000 ( 15165 PWs) bands (ev): -41.3638 -41.3638 -41.3509 -41.3509 -41.3484 -41.3484 -41.3355 -41.3355 -2.6945 -2.6945 -1.9329 -1.9329 0.4486 0.4486 1.1981 1.1981 1.7191 1.7191 2.8482 2.8482 3.8811 3.8811 4.1337 4.1337 5.4565 5.4565 5.8005 5.8005 6.0732 6.0732 7.1469 7.1469 k = 0.3605 0.2081-0.0000 ( 15155 PWs) bands (ev): -41.3635 -41.3635 -41.3511 -41.3511 -41.3481 -41.3481 -41.3358 -41.3358 -2.6246 -2.6246 -1.8673 -1.8673 0.3275 0.3275 1.0642 1.0642 1.7819 1.7819 2.8156 2.8156 3.8504 3.8504 4.0453 4.0453 5.4373 5.4373 5.7891 5.7891 6.0855 6.0855 7.1114 7.1114 k = 0.3721 0.2148-0.0000 ( 15167 PWs) bands (ev): -41.3632 -41.3632 -41.3514 -41.3514 -41.3478 -41.3478 -41.3360 -41.3360 -2.5534 -2.5534 -1.8020 -1.8020 0.2119 0.2119 0.9331 0.9331 1.8461 1.8461 2.7856 2.7856 3.8222 3.8222 3.9547 3.9547 5.4195 5.4195 5.7785 5.7785 6.1038 6.1038 7.0787 7.0787 k = 0.3837 0.2215-0.0000 ( 15155 PWs) bands (ev): -41.3630 -41.3630 -41.3517 -41.3517 -41.3475 -41.3475 -41.3363 -41.3363 -2.4811 -2.4811 -1.7379 -1.7379 0.1028 0.1028 0.8051 0.8051 1.9115 1.9115 2.7581 2.7581 3.7964 3.7964 3.8630 3.8630 5.4031 5.4031 5.7685 5.7685 6.1268 6.1268 7.0489 7.0489 k = 0.3953 0.2283-0.0000 ( 15159 PWs) bands (ev): -41.3627 -41.3627 -41.3520 -41.3520 -41.3473 -41.3473 -41.3366 -41.3366 -2.4081 -2.4081 -1.6760 -1.6760 0.0015 0.0015 0.6802 0.6802 1.9778 1.9778 2.7333 2.7333 3.7713 3.7713 3.7729 3.7729 5.3881 5.3881 5.7594 5.7594 6.1536 6.1536 7.0219 7.0219 k = 0.4070 0.2350-0.0000 ( 15176 PWs) bands (ev): -41.3624 -41.3624 -41.3522 -41.3522 -41.3470 -41.3470 -41.3368 -41.3368 -2.3348 -2.3348 -1.6178 -1.6178 -0.0904 -0.0904 0.5589 0.5589 2.0447 2.0447 2.7111 2.7111 3.6805 3.6805 3.7520 3.7520 5.3746 5.3746 5.7510 5.7510 6.1830 6.1830 6.9977 6.9977 k = 0.4186 0.2417-0.0000 ( 15166 PWs) bands (ev): -41.3622 -41.3622 -41.3524 -41.3524 -41.3468 -41.3468 -41.3371 -41.3371 -2.2619 -2.2619 -1.5651 -1.5651 -0.1707 -0.1707 0.4414 0.4414 2.1114 2.1114 2.6915 2.6915 3.5916 3.5916 3.7334 3.7334 5.3627 5.3627 5.7436 5.7436 6.2140 6.2140 6.9764 6.9764 k = 0.4302 0.2484-0.0000 ( 15164 PWs) bands (ev): -41.3620 -41.3620 -41.3527 -41.3527 -41.3465 -41.3465 -41.3373 -41.3373 -2.1903 -2.1903 -1.5201 -1.5201 -0.2367 -0.2367 0.3281 0.3281 2.1774 2.1774 2.6744 2.6744 3.5059 3.5059 3.7174 3.7174 5.3522 5.3522 5.7370 5.7370 6.2454 6.2454 6.9579 6.9579 k = 0.4419 0.2551-0.0000 ( 15160 PWs) bands (ev): -41.3618 -41.3618 -41.3529 -41.3529 -41.3464 -41.3464 -41.3375 -41.3375 -2.1212 -2.1212 -1.4851 -1.4851 -0.2855 -0.2855 0.2197 0.2197 2.2413 2.2413 2.6600 2.6600 3.4248 3.4248 3.7038 3.7038 5.3434 5.3434 5.7314 5.7314 6.2759 6.2759 6.9423 6.9423 k = 0.4535 0.2618-0.0000 ( 15168 PWs) bands (ev): -41.3616 -41.3616 -41.3530 -41.3530 -41.3462 -41.3462 -41.3376 -41.3376 -2.0564 -2.0564 -1.4617 -1.4617 -0.3143 -0.3143 0.1169 0.1169 2.3015 2.3015 2.6483 2.6483 3.3503 3.3503 3.6926 3.6926 5.3361 5.3361 5.7268 5.7268 6.3041 6.3041 6.9295 6.9295 k = 0.4651 0.2685-0.0000 ( 15174 PWs) bands (ev): -41.3615 -41.3615 -41.3532 -41.3532 -41.3460 -41.3460 -41.3378 -41.3378 -1.9986 -1.9986 -1.4500 -1.4500 -0.3214 -0.3214 0.0206 0.0206 2.3553 2.3553 2.6391 2.6391 3.2851 3.2851 3.6839 3.6839 5.3304 5.3304 5.7231 5.7231 6.3284 6.3284 6.9195 6.9195 k = 0.4767 0.2752-0.0000 ( 15172 PWs) bands (ev): -41.3613 -41.3613 -41.3533 -41.3533 -41.3459 -41.3459 -41.3379 -41.3379 -1.9516 -1.9516 -1.4476 -1.4476 -0.3069 -0.3069 -0.0675 -0.0675 2.3991 2.3991 2.6325 2.6325 3.2331 3.2331 3.6778 3.6778 5.3264 5.3264 5.7205 5.7205 6.3474 6.3474 6.9124 6.9124 k = 0.4884 0.2820-0.0000 ( 15160 PWs) bands (ev): -41.3613 -41.3613 -41.3533 -41.3533 -41.3459 -41.3459 -41.3379 -41.3379 -1.9202 -1.9202 -1.4497 -1.4497 -0.2733 -0.2733 -0.1449 -0.1449 2.4282 2.4282 2.6286 2.6286 3.1990 3.1990 3.6740 3.6740 5.3239 5.3239 5.7190 5.7190 6.3594 6.3594 6.9081 6.9081 k = 0.5000 0.2887-0.0000 ( 15176 PWs) bands (ev): -41.3613 -41.3613 -41.3533 -41.3533 -41.3459 -41.3459 -41.3380 -41.3380 -1.9090 -1.9090 -1.4512 -1.4512 -0.2385 -0.2385 -0.1942 -0.1942 2.4386 2.4386 2.6273 2.6273 3.1870 3.1870 3.6728 3.6728 5.3231 5.3231 5.7185 5.7185 6.3636 6.3636 6.9067 6.9067 k = 0.5000 0.2887-0.0000 ( 15176 PWs) bands (ev): -41.3613 -41.3613 -41.3533 -41.3533 -41.3459 -41.3459 -41.3380 -41.3380 -1.9090 -1.9090 -1.4512 -1.4512 -0.2385 -0.2385 -0.1942 -0.1942 2.4386 2.4386 2.6273 2.6273 3.1870 3.1870 3.6728 3.6728 5.3231 5.3231 5.7185 5.7185 6.3636 6.3636 6.9067 6.9067 k = 0.4933 0.3002-0.0000 ( 15168 PWs) bands (ev): -41.3613 -41.3613 -41.3533 -41.3533 -41.3458 -41.3458 -41.3380 -41.3380 -1.9077 -1.9077 -1.4499 -1.4499 -0.2378 -0.2378 -0.1943 -0.1943 2.4398 2.4398 2.6175 2.6175 3.1879 3.1879 3.6581 3.6581 5.3366 5.3366 5.7356 5.7356 6.3318 6.3318 6.9381 6.9381 k = 0.4867 0.3118-0.0000 ( 15182 PWs) bands (ev): -41.3612 -41.3612 -41.3534 -41.3534 -41.3458 -41.3458 -41.3380 -41.3380 -1.9036 -1.9036 -1.4462 -1.4462 -0.2357 -0.2357 -0.1946 -0.1946 2.4435 2.4435 2.5887 2.5887 3.1906 3.1906 3.6153 3.6153 5.3765 5.3765 5.7855 5.7855 6.2521 6.2521 7.0169 7.0169 k = 0.4800 0.3233-0.0000 ( 15178 PWs) bands (ev): -41.3612 -41.3612 -41.3534 -41.3534 -41.3458 -41.3458 -41.3380 -41.3380 -1.8969 -1.8969 -1.4399 -1.4399 -0.2322 -0.2322 -0.1952 -0.1952 2.4497 2.4497 2.5428 2.5428 3.1951 3.1951 3.5482 3.5482 5.4411 5.4411 5.8645 5.8645 6.1475 6.1475 7.1198 7.1198 k = 0.4733 0.3349-0.0000 ( 15164 PWs) bands (ev): -41.3612 -41.3612 -41.3534 -41.3534 -41.3457 -41.3457 -41.3381 -41.3381 -1.8874 -1.8874 -1.4312 -1.4312 -0.2274 -0.2274 -0.1962 -0.1962 2.4583 2.4583 2.4822 2.4822 3.2014 3.2014 3.4618 3.4618 5.5280 5.5280 5.9675 5.9675 6.0311 6.0311 7.2337 7.2337 k = 0.4667 0.3464-0.0000 ( 15166 PWs) bands (ev): -41.3611 -41.3611 -41.3535 -41.3535 -41.3457 -41.3457 -41.3381 -41.3381 -1.8753 -1.8753 -1.4201 -1.4201 -0.2213 -0.2213 -0.1977 -0.1977 2.4098 2.4098 2.4694 2.4694 3.2095 3.2095 3.3606 3.3606 5.6344 5.6344 5.9087 5.9087 6.0901 6.0901 7.3526 7.3526 k = 0.4600 0.3580-0.0000 ( 15158 PWs) bands (ev): -41.3610 -41.3610 -41.3536 -41.3536 -41.3456 -41.3456 -41.3382 -41.3382 -1.8605 -1.8605 -1.4064 -1.4064 -0.2139 -0.2139 -0.2001 -0.2001 2.3286 2.3286 2.4829 2.4829 3.2193 3.2193 3.2490 3.2490 5.7577 5.7577 5.7835 5.7835 6.2279 6.2279 7.3736 7.3736 k = 0.4533 0.3695-0.0000 ( 15156 PWs) bands (ev): -41.3609 -41.3609 -41.3537 -41.3537 -41.3455 -41.3455 -41.3383 -41.3383 -1.8430 -1.8430 -1.3904 -1.3904 -0.2055 -0.2055 -0.2036 -0.2036 2.2413 2.2413 2.4988 2.4988 3.1301 3.1301 3.2310 3.2310 5.6569 5.6569 5.8955 5.8955 6.3775 6.3775 7.3799 7.3799 k = 0.4467 0.3811-0.0000 ( 15160 PWs) bands (ev): -41.3608 -41.3608 -41.3538 -41.3538 -41.3454 -41.3454 -41.3384 -41.3384 -1.8228 -1.8228 -1.3719 -1.3719 -0.2085 -0.2085 -0.1959 -0.1959 2.1503 2.1503 2.5171 2.5171 3.0065 3.0065 3.2444 3.2444 5.5299 5.5299 6.0455 6.0455 6.5362 6.5362 7.3870 7.3870 k = 0.4400 0.3926-0.0000 ( 15160 PWs) bands (ev): -41.3607 -41.3607 -41.3539 -41.3539 -41.3453 -41.3453 -41.3385 -41.3385 -1.8000 -1.8000 -1.3511 -1.3511 -0.2153 -0.2153 -0.1853 -0.1853 2.0578 2.0578 2.5377 2.5377 2.8804 2.8804 3.2595 3.2595 5.4031 5.4031 6.2062 6.2062 6.7022 6.7022 7.3950 7.3950 k = 0.4333 0.4041-0.0000 ( 15162 PWs) bands (ev): -41.3606 -41.3606 -41.3540 -41.3540 -41.3452 -41.3452 -41.3386 -41.3386 -1.7746 -1.7746 -1.3280 -1.3280 -0.2245 -0.2245 -0.1740 -0.1740 1.9658 1.9658 2.5608 2.5608 2.7532 2.7532 3.2764 3.2764 5.2769 5.2769 6.3760 6.3760 6.8735 6.8735 7.4038 7.4038 k = 0.4267 0.4157-0.0000 ( 15158 PWs) bands (ev): -41.3604 -41.3604 -41.3542 -41.3542 -41.3450 -41.3450 -41.3388 -41.3388 -1.7465 -1.7465 -1.3026 -1.3026 -0.2366 -0.2366 -0.1621 -0.1621 1.8760 1.8760 2.5860 2.5860 2.6262 2.6262 3.2950 3.2950 5.1516 5.1516 6.5538 6.5538 7.0488 7.0488 7.4134 7.4134 k = 0.4200 0.4272-0.0000 ( 15175 PWs) bands (ev): -41.3603 -41.3603 -41.3543 -41.3543 -41.3449 -41.3449 -41.3389 -41.3389 -1.7159 -1.7159 -1.2750 -1.2750 -0.2522 -0.2522 -0.1497 -0.1497 1.7899 1.7899 2.5005 2.5005 2.6136 2.6136 3.3154 3.3154 5.0275 5.0275 6.7386 6.7386 7.2267 7.2267 7.4236 7.4236 k = 0.4133 0.4388-0.0000 ( 15171 PWs) bands (ev): -41.3601 -41.3601 -41.3545 -41.3545 -41.3447 -41.3447 -41.3391 -41.3391 -1.6827 -1.6827 -1.2453 -1.2453 -0.2721 -0.2721 -0.1371 -0.1371 1.7089 1.7089 2.3770 2.3770 2.6432 2.6432 3.3374 3.3374 4.9049 4.9049 6.9297 6.9297 7.4060 7.4060 7.4345 7.4345 k = 0.4067 0.4503-0.0000 ( 15171 PWs) bands (ev): -41.3599 -41.3599 -41.3547 -41.3547 -41.3445 -41.3445 -41.3393 -41.3393 -1.6470 -1.6470 -1.2136 -1.2136 -0.2966 -0.2966 -0.1246 -0.1246 1.6344 1.6344 2.2566 2.2566 2.6750 2.6750 3.3611 3.3611 4.7841 4.7841 7.1264 7.1264 7.4456 7.4456 7.5856 7.5856 k = 0.4000 0.4619-0.0000 ( 15153 PWs) bands (ev): -41.3597 -41.3597 -41.3548 -41.3548 -41.3443 -41.3443 -41.3395 -41.3395 -1.6089 -1.6089 -1.1800 -1.1800 -0.3265 -0.3265 -0.1126 -0.1126 1.5673 1.5673 2.1401 2.1401 2.7086 2.7086 3.3864 3.3864 4.6651 4.6651 7.3282 7.3282 7.4572 7.4572 7.7639 7.7639 k = 0.3933 0.4734-0.0000 ( 15161 PWs) bands (ev): -41.3595 -41.3595 -41.3550 -41.3550 -41.3441 -41.3441 -41.3397 -41.3397 -1.5684 -1.5684 -1.1447 -1.1447 -0.3622 -0.3622 -0.1014 -0.1014 1.5087 1.5087 2.0284 2.0284 2.7440 2.7440 3.4134 3.4134 4.5484 4.5484 7.4689 7.4689 7.5348 7.5348 7.9393 7.9393 k = 0.3867 0.4850-0.0000 ( 15165 PWs) bands (ev): -41.3593 -41.3593 -41.3552 -41.3552 -41.3439 -41.3439 -41.3399 -41.3399 -1.5257 -1.5257 -1.1080 -1.1080 -0.4038 -0.4038 -0.0914 -0.0914 1.4591 1.4591 1.9224 1.9224 2.7809 2.7809 3.4419 3.4419 4.4343 4.4343 7.4808 7.4808 7.7454 7.7454 8.1101 8.1101 k = 0.3800 0.4965-0.0000 ( 15179 PWs) bands (ev): -41.3591 -41.3591 -41.3555 -41.3555 -41.3437 -41.3437 -41.3401 -41.3401 -1.4809 -1.4809 -1.0701 -1.0701 -0.4513 -0.4513 -0.0832 -0.0832 1.4191 1.4191 1.8229 1.8229 2.8190 2.8190 3.4720 3.4720 4.3231 4.3231 7.4925 7.4925 7.9599 7.9599 8.2744 8.2744 k = 0.3733 0.5081-0.0000 ( 15181 PWs) bands (ev): -41.3589 -41.3589 -41.3557 -41.3557 -41.3435 -41.3435 -41.3403 -41.3403 -1.4345 -1.4345 -1.0314 -1.0314 -0.5044 -0.5044 -0.0770 -0.0770 1.3886 1.3886 1.7311 1.7311 2.8578 2.8578 3.5037 3.5037 4.2155 4.2155 7.5038 7.5038 8.1778 8.1778 8.4301 8.4301 k = 0.3667 0.5196-0.0000 ( 15177 PWs) bands (ev): -41.3586 -41.3586 -41.3559 -41.3559 -41.3432 -41.3432 -41.3406 -41.3406 -1.3867 -1.3867 -0.9925 -0.9925 -0.5622 -0.5622 -0.0733 -0.0733 1.3677 1.3677 1.6478 1.6478 2.8965 2.8965 3.5368 3.5368 4.1121 4.1121 7.5143 7.5143 8.3987 8.3987 8.5756 8.5756 k = 0.3600 0.5312-0.0000 ( 15167 PWs) bands (ev): -41.3584 -41.3584 -41.3562 -41.3562 -41.3430 -41.3430 -41.3408 -41.3408 -1.3385 -1.3385 -0.9540 -0.9540 -0.6235 -0.6235 -0.0721 -0.0721 1.3560 1.3560 1.5740 1.5740 2.9342 2.9342 3.5713 3.5713 4.0142 4.0142 7.5239 7.5239 8.6218 8.6218 8.7094 8.7094 k = 0.3533 0.5427-0.0000 ( 15167 PWs) bands (ev): -41.3581 -41.3581 -41.3564 -41.3564 -41.3427 -41.3427 -41.3411 -41.3411 -1.2912 -1.2912 -0.9171 -0.9171 -0.6861 -0.6861 -0.0735 -0.0735 1.3529 1.3529 1.5108 1.5108 2.9691 2.9691 3.6073 3.6073 3.9233 3.9233 7.5320 7.5320 8.8308 8.8308 8.8453 8.8453 k = 0.3467 0.5543-0.0000 ( 15169 PWs) bands (ev): -41.3578 -41.3578 -41.3567 -41.3567 -41.3425 -41.3425 -41.3413 -41.3413 -1.2479 -1.2479 -0.8830 -0.8830 -0.7466 -0.7466 -0.0765 -0.0765 1.3579 1.3579 1.4587 1.4587 2.9990 2.9990 3.6446 3.6446 3.8419 3.8419 7.5384 7.5384 8.9401 8.9401 9.0625 9.0625 k = 0.3400 0.5658-0.0000 ( 15173 PWs) bands (ev): -41.3576 -41.3576 -41.3570 -41.3570 -41.3422 -41.3422 -41.3416 -41.3416 -1.2142 -1.2142 -0.8535 -0.8535 -0.7984 -0.7984 -0.0800 -0.0800 1.3704 1.3704 1.4184 1.4184 3.0202 3.0202 3.6831 3.6831 3.7736 3.7736 7.5426 7.5426 9.0377 9.0377 9.1829 9.1829 k = 0.3333 0.5774-0.0000 ( 15153 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.2003 -1.2003 -0.8326 -0.8326 -0.8291 -0.8291 -0.0817 -0.0817 1.3897 1.3897 1.3899 1.3899 3.0283 3.0283 3.7229 3.7229 3.7229 3.7229 7.5440 7.5440 9.1223 9.1223 9.1263 9.1263 k = 0.3333 0.5774-0.0000 ( 15153 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.2003 -1.2003 -0.8326 -0.8326 -0.8291 -0.8291 -0.0817 -0.0817 1.3897 1.3897 1.3899 1.3899 3.0283 3.0283 3.7229 3.7229 3.7229 3.7229 7.5440 7.5440 9.1223 9.1223 9.1263 9.1263 k = 0.3265 0.5656-0.0000 ( 15171 PWs) bands (ev): -41.3576 -41.3576 -41.3570 -41.3570 -41.3422 -41.3422 -41.3416 -41.3416 -1.2171 -1.2171 -0.8327 -0.8327 -0.8172 -0.8172 -0.0789 -0.0789 1.3728 1.3728 1.4161 1.4161 3.0186 3.0186 3.6938 3.6938 3.7647 3.7647 7.5424 7.5424 9.0306 9.0306 9.2015 9.2015 k = 0.3197 0.5538-0.0000 ( 15171 PWs) bands (ev): -41.3579 -41.3579 -41.3567 -41.3567 -41.3425 -41.3425 -41.3413 -41.3413 -1.2644 -1.2644 -0.8164 -0.8164 -0.8025 -0.8025 -0.0684 -0.0684 1.3673 1.3673 1.4483 1.4483 2.9889 2.9889 3.6894 3.6894 3.8075 3.8075 7.5370 7.5370 8.9238 8.9238 9.1860 9.1860 k = 0.3129 0.5420-0.0000 ( 15171 PWs) bands (ev): -41.3582 -41.3582 -41.3564 -41.3564 -41.3428 -41.3428 -41.3410 -41.3410 -1.3313 -1.3313 -0.8287 -0.8287 -0.7517 -0.7517 -0.0479 -0.0479 1.3726 1.3726 1.4860 1.4860 2.9410 2.9410 3.7079 3.7079 3.8514 3.8514 7.5277 7.5277 8.8112 8.8112 9.1247 9.1248 k = 0.3061 0.5302-0.0000 ( 15171 PWs) bands (ev): -41.3585 -41.3585 -41.3560 -41.3560 -41.3431 -41.3431 -41.3407 -41.3407 -1.4089 -1.4089 -0.8551 -0.8551 -0.6881 -0.6881 -0.0162 -0.0162 1.3879 1.3879 1.5287 1.5287 2.8796 2.8796 3.7447 3.7447 3.8961 3.8961 7.5143 7.5143 8.6964 8.6964 9.0114 9.0114 k = 0.2993 0.5184-0.0000 ( 15167 PWs) bands (ev): -41.3588 -41.3588 -41.3557 -41.3557 -41.3434 -41.3434 -41.3404 -41.3404 -1.4922 -1.4922 -0.8943 -0.8943 -0.6163 -0.6163 0.0264 0.0264 1.4121 1.4121 1.5760 1.5760 2.8092 2.8092 3.7953 3.7953 3.9416 3.9416 7.4968 7.4968 8.5813 8.5813 8.8984 8.8984 k = 0.2925 0.5067-0.0000 ( 15173 PWs) bands (ev): -41.3591 -41.3591 -41.3554 -41.3554 -41.3438 -41.3438 -41.3400 -41.3400 -1.5785 -1.5785 -0.9441 -0.9441 -0.5387 -0.5387 0.0787 0.0787 1.4443 1.4443 1.6275 1.6275 2.7333 2.7333 3.8561 3.8561 3.9877 3.9877 7.4754 7.4754 8.4668 8.4668 8.7864 8.7864 k = 0.2857 0.4949-0.0000 ( 15153 PWs) bands (ev): -41.3595 -41.3595 -41.3551 -41.3551 -41.3441 -41.3441 -41.3397 -41.3397 -1.6663 -1.6663 -1.0025 -1.0025 -0.4565 -0.4565 0.1396 0.1396 1.4836 1.4836 1.6830 1.6830 2.6545 2.6545 3.9247 3.9247 4.0343 4.0343 7.4505 7.4505 8.3536 8.3536 8.6760 8.6760 k = 0.2789 0.4831-0.0000 ( 15159 PWs) bands (ev): -41.3598 -41.3598 -41.3548 -41.3548 -41.3444 -41.3444 -41.3394 -41.3394 -1.7546 -1.7546 -1.0672 -1.0672 -0.3704 -0.3704 0.2077 0.2077 1.5293 1.5293 1.7423 1.7423 2.5741 2.5741 3.9997 3.9997 4.0813 4.0813 7.4228 7.4228 8.2421 8.2421 8.5673 8.5673 k = 0.2721 0.4713-0.0000 ( 15157 PWs) bands (ev): -41.3601 -41.3601 -41.3544 -41.3544 -41.3448 -41.3448 -41.3391 -41.3391 -1.8428 -1.8428 -1.1367 -1.1367 -0.2808 -0.2808 0.2818 0.2818 1.5807 1.5807 1.8050 1.8050 2.4934 2.4934 4.0798 4.0798 4.1283 4.1283 7.3929 7.3929 8.1326 8.1326 8.4606 8.4606 k = 0.2653 0.4595-0.0000 ( 15157 PWs) bands (ev): -41.3605 -41.3605 -41.3541 -41.3541 -41.3451 -41.3451 -41.3387 -41.3387 -1.9305 -1.9305 -1.2095 -1.2095 -0.1880 -0.1880 0.3612 0.3612 1.6373 1.6373 1.8710 1.8710 2.4130 2.4130 4.1644 4.1644 4.1753 4.1753 7.3618 7.3618 8.0252 8.0252 8.3559 8.3559 k = 0.2585 0.4477-0.0000 ( 15163 PWs) bands (ev): -41.3608 -41.3608 -41.3538 -41.3538 -41.3454 -41.3454 -41.3384 -41.3384 -2.0174 -2.0174 -1.2845 -1.2845 -0.0921 -0.0921 0.4452 0.4452 1.6986 1.6986 1.9401 1.9401 2.3334 2.3334 4.2220 4.2220 4.2532 4.2532 7.3301 7.3301 7.9201 7.9201 8.2533 8.2533 k = 0.2517 0.4360-0.0000 ( 15163 PWs) bands (ev): -41.3612 -41.3612 -41.3534 -41.3534 -41.3458 -41.3458 -41.3381 -41.3381 -2.1031 -2.1031 -1.3609 -1.3609 0.0068 0.0068 0.5333 0.5333 1.7642 1.7642 2.0122 2.0122 2.2549 2.2549 4.2681 4.2681 4.3456 4.3456 7.2988 7.2988 7.8173 7.8173 8.1530 8.1530 k = 0.2449 0.4242-0.0000 ( 15165 PWs) bands (ev): -41.3615 -41.3615 -41.3531 -41.3531 -41.3461 -41.3461 -41.3377 -41.3377 -2.1875 -2.1875 -1.4379 -1.4379 0.1085 0.1085 0.6251 0.6251 1.8337 1.8337 2.0872 2.0872 2.1778 2.1778 4.3135 4.3135 4.4416 4.4416 7.2687 7.2687 7.7170 7.7170 8.0548 8.0548 k = 0.2381 0.4124-0.0000 ( 15167 PWs) bands (ev): -41.3619 -41.3619 -41.3528 -41.3528 -41.3465 -41.3465 -41.3374 -41.3374 -2.2705 -2.2705 -1.5150 -1.5150 0.2130 0.2130 0.7203 0.7203 1.9070 1.9070 2.1023 2.1023 2.1648 2.1648 4.3578 4.3578 4.5408 4.5408 7.2407 7.2407 7.6192 7.6192 7.9590 7.9590 k = 0.2313 0.4006-0.0000 ( 15175 PWs) bands (ev): -41.3622 -41.3622 -41.3524 -41.3524 -41.3468 -41.3468 -41.3371 -41.3371 -2.3518 -2.3518 -1.5917 -1.5917 0.3202 0.3202 0.8187 0.8187 1.9836 1.9836 2.0285 2.0285 2.2450 2.2450 4.4007 4.4007 4.6433 4.6433 7.2155 7.2155 7.5240 7.5240 7.8655 7.8656 k = 0.2245 0.3888-0.0000 ( 15175 PWs) bands (ev): -41.3625 -41.3625 -41.3521 -41.3521 -41.3471 -41.3471 -41.3367 -41.3367 -2.4314 -2.4314 -1.6678 -1.6678 0.4301 0.4301 0.9201 0.9201 1.9562 1.9562 2.0637 2.0637 2.3277 2.3277 4.4419 4.4419 4.7488 4.7488 7.1937 7.1937 7.4313 7.4313 7.7745 7.7745 k = 0.2177 0.3770-0.0000 ( 15183 PWs) bands (ev): -41.3629 -41.3629 -41.3518 -41.3518 -41.3475 -41.3475 -41.3364 -41.3364 -2.5091 -2.5091 -1.7429 -1.7429 0.5426 0.5426 1.0243 1.0243 1.8860 1.8860 2.1467 2.1467 2.4129 2.4129 4.4811 4.4811 4.8574 4.8574 7.1761 7.1761 7.3412 7.3412 7.6858 7.6858 k = 0.2109 0.3653-0.0000 ( 15187 PWs) bands (ev): -41.3632 -41.3632 -41.3514 -41.3514 -41.3478 -41.3478 -41.3361 -41.3361 -2.5849 -2.5849 -1.8167 -1.8167 0.6577 0.6577 1.1312 1.1312 1.8177 1.8177 2.2326 2.2326 2.5003 2.5003 4.5181 4.5181 4.9689 4.9689 7.1632 7.1632 7.2538 7.2538 7.5995 7.5995 k = 0.2041 0.3535-0.0000 ( 15185 PWs) bands (ev): -41.3636 -41.3636 -41.3511 -41.3511 -41.3481 -41.3481 -41.3358 -41.3358 -2.6587 -2.6587 -1.8892 -1.8892 0.7754 0.7754 1.2406 1.2406 1.7513 1.7513 2.3213 2.3213 2.5899 2.5899 4.5525 4.5525 5.0832 5.0832 7.1556 7.1556 7.1692 7.1692 7.5157 7.5157 k = 0.1973 0.3417-0.0000 ( 15185 PWs) bands (ev): -41.3639 -41.3639 -41.3508 -41.3508 -41.3485 -41.3485 -41.3354 -41.3354 -2.7305 -2.7305 -1.9600 -1.9600 0.8955 0.8955 1.3525 1.3525 1.6870 1.6870 2.4127 2.4127 2.6816 2.6816 4.5840 4.5840 5.2005 5.2005 7.0870 7.0870 7.1538 7.1538 7.4344 7.4344 k = 0.1905 0.3299-0.0000 ( 15187 PWs) bands (ev): -41.3642 -41.3642 -41.3505 -41.3505 -41.3488 -41.3488 -41.3351 -41.3351 -2.8001 -2.8001 -2.0292 -2.0292 1.0181 1.0181 1.4666 1.4666 1.6247 1.6247 2.5066 2.5066 2.7753 2.7753 4.6125 4.6125 5.3205 5.3205 7.0077 7.0077 7.1582 7.1582 7.3555 7.3555 k = 0.1837 0.3181-0.0000 ( 15179 PWs) bands (ev): -41.3645 -41.3645 -41.3502 -41.3502 -41.3491 -41.3491 -41.3348 -41.3348 -2.8676 -2.8676 -2.0965 -2.0965 1.1431 1.1431 1.5644 1.5644 1.5831 1.5831 2.6030 2.6030 2.8709 2.8709 4.6377 4.6377 5.4433 5.4433 6.9310 6.9310 7.1690 7.1690 7.2791 7.2791 k = 0.1769 0.3063-0.0000 ( 15179 PWs) bands (ev): -41.3648 -41.3648 -41.3499 -41.3499 -41.3494 -41.3494 -41.3345 -41.3345 -2.9329 -2.9329 -2.1618 -2.1618 1.2704 1.2704 1.5064 1.5064 1.7015 1.7015 2.7017 2.7017 2.9684 2.9684 4.6596 4.6596 5.5689 5.5689 6.8571 6.8571 7.1866 7.1866 7.2052 7.2052 k = 0.1701 0.2946-0.0000 ( 15179 PWs) bands (ev): -41.3652 -41.3652 -41.3497 -41.3497 -41.3496 -41.3496 -41.3342 -41.3342 -2.9959 -2.9959 -2.2251 -2.2251 1.4001 1.4001 1.4504 1.4504 1.8220 1.8220 2.8027 2.8027 3.0675 3.0675 4.6782 4.6782 5.6971 5.6971 6.7859 6.7859 7.1338 7.1338 7.2110 7.2110 k = 0.1633 0.2828-0.0000 ( 15191 PWs) bands (ev): -41.3655 -41.3655 -41.3500 -41.3500 -41.3493 -41.3493 -41.3339 -41.3339 -3.0566 -3.0566 -2.2863 -2.2863 1.3965 1.3965 1.5321 1.5321 1.9443 1.9443 2.9059 2.9059 3.1683 3.1683 4.6933 4.6933 5.8281 5.8281 6.7175 6.7175 7.0649 7.0649 7.2423 7.2423 k = 0.1565 0.2710-0.0000 ( 15181 PWs) bands (ev): -41.3658 -41.3658 -41.3503 -41.3503 -41.3490 -41.3490 -41.3337 -41.3337 -3.1151 -3.1151 -2.3454 -2.3454 1.3448 1.3448 1.6662 1.6662 2.0684 2.0684 3.0111 3.0111 3.2705 3.2705 4.7052 4.7052 5.9617 5.9617 6.6518 6.6518 6.9984 6.9984 7.2355 7.2355 k = 0.1497 0.2592-0.0000 ( 15185 PWs) bands (ev): -41.3660 -41.3660 -41.3506 -41.3506 -41.3488 -41.3488 -41.3334 -41.3334 -3.1712 -3.1712 -2.4021 -2.4021 1.2952 1.2952 1.8024 1.8024 2.1942 2.1942 3.1183 3.1183 3.3741 3.3741 4.7140 4.7140 6.0980 6.0980 6.5889 6.5889 6.9345 6.9345 7.1645 7.1645 k = 0.1429 0.2474-0.0000 ( 15169 PWs) bands (ev): -41.3663 -41.3663 -41.3508 -41.3508 -41.3485 -41.3485 -41.3331 -41.3331 -3.2249 -3.2249 -2.4567 -2.4567 1.2478 1.2478 1.9407 1.9407 2.3215 2.3215 3.2274 3.2274 3.4789 3.4789 4.7198 4.7198 6.2369 6.2369 6.5288 6.5288 6.8729 6.8729 7.0943 7.0943 k = 0.1361 0.2357-0.0000 ( 15179 PWs) bands (ev): -41.3666 -41.3666 -41.3511 -41.3511 -41.3482 -41.3482 -41.3329 -41.3329 -3.2763 -3.2763 -2.5089 -2.5089 1.2026 1.2026 2.0809 2.0809 2.4501 2.4501 3.3382 3.3382 3.5848 3.5848 4.7231 4.7231 6.3783 6.3783 6.4715 6.4715 6.8138 6.8138 7.0251 7.0251 k = 0.1293 0.2239-0.0000 ( 15177 PWs) bands (ev): -41.3668 -41.3668 -41.3514 -41.3514 -41.3480 -41.3480 -41.3326 -41.3326 -3.3252 -3.3252 -2.5587 -2.5587 1.1595 1.1595 2.2231 2.2231 2.5799 2.5799 3.4507 3.4507 3.6915 3.6915 4.7239 4.7239 6.4169 6.4169 6.5224 6.5224 6.7571 6.7571 6.9565 6.9565 k = 0.1224 0.2121-0.0000 ( 15169 PWs) bands (ev): -41.3671 -41.3671 -41.3516 -41.3516 -41.3478 -41.3478 -41.3324 -41.3324 -3.3717 -3.3717 -2.6061 -2.6061 1.1187 1.1187 2.3669 2.3669 2.7107 2.7107 3.5646 3.5646 3.7989 3.7989 4.7227 4.7227 6.3653 6.3653 6.6689 6.6689 6.7027 6.7027 6.8886 6.8886 k = 0.1156 0.2003-0.0000 ( 15171 PWs) bands (ev): -41.3673 -41.3673 -41.3518 -41.3518 -41.3475 -41.3475 -41.3322 -41.3322 -3.4158 -3.4158 -2.6511 -2.6511 1.0800 1.0800 2.5125 2.5125 2.8424 2.8424 3.6799 3.6799 3.9066 3.9066 4.7198 4.7198 6.3165 6.3165 6.6506 6.6506 6.8178 6.8178 6.8212 6.8212 k = 0.1088 0.1885-0.0000 ( 15155 PWs) bands (ev): -41.3676 -41.3676 -41.3521 -41.3521 -41.3473 -41.3473 -41.3319 -41.3319 -3.4575 -3.4575 -2.6937 -2.6937 1.0435 1.0435 2.6595 2.6595 2.9747 2.9747 3.7962 3.7962 4.0145 4.0145 4.7154 4.7154 6.2706 6.2706 6.6008 6.6008 6.7541 6.7541 6.9692 6.9692 k = 0.1020 0.1767-0.0000 ( 15141 PWs) bands (ev): -41.3678 -41.3678 -41.3523 -41.3523 -41.3471 -41.3471 -41.3317 -41.3317 -3.4966 -3.4966 -2.7337 -2.7337 1.0092 1.0092 2.8078 2.8078 3.1074 3.1074 3.9133 3.9133 4.1221 4.1221 4.7098 4.7098 6.2275 6.2275 6.5531 6.5531 6.6873 6.6873 7.1230 7.1230 k = 0.0952 0.1650-0.0000 ( 15151 PWs) bands (ev): -41.3680 -41.3680 -41.3525 -41.3525 -41.3469 -41.3469 -41.3315 -41.3315 -3.5333 -3.5333 -2.7713 -2.7713 0.9771 0.9771 2.9572 2.9572 3.2401 3.2401 4.0308 4.0308 4.2291 4.2291 4.7034 4.7034 6.1875 6.1875 6.5075 6.5075 6.6209 6.6209 7.2789 7.2789 k = 0.0884 0.1532-0.0000 ( 15155 PWs) bands (ev): -41.3682 -41.3682 -41.3527 -41.3527 -41.3468 -41.3468 -41.3314 -41.3314 -3.5675 -3.5675 -2.8064 -2.8064 0.9473 0.9473 3.1074 3.1074 3.3727 3.3727 4.1483 4.1483 4.3348 4.3348 4.6963 4.6963 6.1505 6.1505 6.4639 6.4639 6.5548 6.5548 7.4294 7.4295 k = 0.0816 0.1414-0.0000 ( 15165 PWs) bands (ev): -41.3684 -41.3684 -41.3528 -41.3528 -41.3466 -41.3466 -41.3312 -41.3312 -3.5993 -3.5993 -2.8389 -2.8389 0.9196 0.9196 3.2582 3.2582 3.5048 3.5048 4.2652 4.2652 4.4387 4.4387 4.6889 4.6889 6.1167 6.1167 6.4221 6.4221 6.4893 6.4893 7.3766 7.3766 k = 0.0748 0.1296-0.0000 ( 15167 PWs) bands (ev): -41.3685 -41.3685 -41.3530 -41.3530 -41.3464 -41.3464 -41.3310 -41.3310 -3.6285 -3.6285 -2.8688 -2.8688 0.8941 0.8941 3.4093 3.4093 3.6360 3.6360 4.3806 4.3806 4.5398 4.5398 4.6814 4.6814 6.0861 6.0861 6.3822 6.3822 6.4246 6.4246 7.3242 7.3242 k = 0.0680 0.1178-0.0000 ( 15159 PWs) bands (ev): -41.3687 -41.3687 -41.3532 -41.3532 -41.3463 -41.3463 -41.3309 -41.3309 -3.6551 -3.6551 -2.8962 -2.8962 0.8709 0.8709 3.5600 3.5600 3.7660 3.7660 4.4935 4.4935 4.6370 4.6370 4.6741 4.6741 6.0592 6.0592 6.3439 6.3439 6.3615 6.3615 7.2719 7.2719 k = 0.0612 0.1060-0.0000 ( 15163 PWs) bands (ev): -41.3688 -41.3688 -41.3533 -41.3533 -41.3462 -41.3462 -41.3308 -41.3308 -3.6793 -3.6793 -2.9211 -2.9211 0.8498 0.8498 3.7100 3.7100 3.8942 3.8942 4.6022 4.6022 4.6664 4.6664 4.7294 4.7294 6.0361 6.0361 6.3005 6.3005 6.3077 6.3077 7.2191 7.2191 k = 0.0544 0.0943-0.0000 ( 15159 PWs) bands (ev): -41.3689 -41.3689 -41.3534 -41.3534 -41.3460 -41.3460 -41.3307 -41.3307 -3.7009 -3.7009 -2.9433 -2.9433 0.8310 0.8310 3.8586 3.8586 4.0201 4.0201 4.6595 4.6595 4.7047 4.7047 4.8141 4.8141 6.0175 6.0175 6.2439 6.2439 6.2727 6.2727 7.1651 7.1651 k = 0.0476 0.0825-0.0000 ( 15171 PWs) bands (ev): -41.3690 -41.3690 -41.3535 -41.3535 -41.3459 -41.3459 -41.3305 -41.3305 -3.7200 -3.7200 -2.9629 -2.9629 0.8144 0.8144 4.0048 4.0048 4.1430 4.1430 4.6532 4.6532 4.7980 4.7980 4.8892 4.8892 6.0040 6.0040 6.1931 6.1931 6.2399 6.2399 7.1094 7.1094 k = 0.0408 0.0707-0.0000 ( 15183 PWs) bands (ev): -41.3692 -41.3692 -41.3536 -41.3536 -41.3458 -41.3458 -41.3305 -41.3305 -3.7366 -3.7366 -2.9800 -2.9800 0.8000 0.8000 4.1476 4.1476 4.2623 4.2623 4.6474 4.6474 4.8784 4.8784 4.9515 4.9515 5.9962 5.9962 6.1510 6.1510 6.2094 6.2094 7.0515 7.0515 k = 0.0340 0.0589-0.0000 ( 15181 PWs) bands (ev): -41.3692 -41.3692 -41.3537 -41.3537 -41.3458 -41.3458 -41.3304 -41.3304 -3.7506 -3.7506 -2.9944 -2.9944 0.7878 0.7878 4.2855 4.2855 4.3768 4.3768 4.6424 4.6424 4.9415 4.9415 4.9976 4.9976 5.9950 5.9950 6.1207 6.1207 6.1822 6.1822 6.9917 6.9917 k = 0.0272 0.0471-0.0000 ( 15197 PWs) bands (ev): -41.3693 -41.3693 -41.3538 -41.3538 -41.3457 -41.3457 -41.3303 -41.3303 -3.7621 -3.7621 -3.0062 -3.0062 0.7778 0.7778 4.4168 4.4168 4.4853 4.4853 4.6382 4.6382 4.9830 4.9830 5.0243 5.0243 6.0000 6.0000 6.1046 6.1046 6.1594 6.1594 6.9309 6.9310 k = 0.0204 0.0353-0.0000 ( 15215 PWs) bands (ev): -41.3694 -41.3694 -41.3538 -41.3538 -41.3457 -41.3457 -41.3303 -41.3303 -3.7710 -3.7710 -3.0154 -3.0154 0.7700 0.7700 4.5385 4.5385 4.5857 4.5857 4.6348 4.6348 5.0004 5.0004 5.0297 5.0297 6.0096 6.0096 6.1026 6.1026 6.1425 6.1425 6.8719 6.8720 k = 0.0136 0.0236-0.0000 ( 15219 PWs) bands (ev): -41.3694 -41.3694 -41.3539 -41.3539 -41.3456 -41.3456 -41.3302 -41.3302 -3.7774 -3.7774 -3.0220 -3.0220 0.7645 0.7645 4.6324 4.6324 4.6459 4.6459 4.6746 4.6746 4.9949 4.9949 5.0149 5.0149 6.0200 6.0200 6.1106 6.1106 6.1330 6.1330 6.8199 6.8199 k = 0.0068 0.0118-0.0000 ( 15221 PWs) bands (ev): -41.3694 -41.3694 -41.3539 -41.3539 -41.3456 -41.3456 -41.3302 -41.3302 -3.7812 -3.7812 -3.0259 -3.0259 0.7612 0.7612 4.6309 4.6309 4.7277 4.7277 4.7459 4.7459 4.9732 4.9732 4.9889 4.9889 6.0273 6.0273 6.1195 6.1195 6.1314 6.1314 6.7836 6.7843 k = 0.0000 0.0000 0.0000 ( 15187 PWs) bands (ev): -41.3694 -41.3694 -41.3539 -41.3539 -41.3456 -41.3456 -41.3302 -41.3302 -3.7825 -3.7825 -3.0272 -3.0272 0.7601 0.7601 4.6304 4.6304 4.7599 4.7599 4.7793 4.7793 4.9570 4.9570 4.9747 4.9747 6.0297 6.0297 6.1222 6.1222 6.1332 6.1332 6.7705 6.7705 k = 0.0000 0.0000 0.0000 ( 15187 PWs) bands (ev): -41.3694 -41.3694 -41.3539 -41.3539 -41.3456 -41.3456 -41.3302 -41.3302 -3.7825 -3.7825 -3.0272 -3.0272 0.7601 0.7601 4.6304 4.6304 4.7599 4.7599 4.7793 4.7793 4.9570 4.9570 4.9747 4.9747 6.0297 6.0297 6.1222 6.1222 6.1332 6.1332 6.7705 6.7705 k = 0.0000 0.0000 0.0136 ( 15217 PWs) bands (ev): -41.3694 -41.3694 -41.3540 -41.3540 -41.3455 -41.3455 -41.3302 -41.3302 -3.7816 -3.7816 -3.0289 -3.0289 0.7641 0.7641 4.6090 4.6090 4.7606 4.7606 4.7799 4.7799 4.9573 4.9573 4.9750 4.9750 6.0512 6.0512 6.1212 6.1212 6.1322 6.1322 6.7669 6.7670 k = 0.0000 0.0000 0.0272 ( 15229 PWs) bands (ev): -41.3694 -41.3694 -41.3542 -41.3542 -41.3453 -41.3453 -41.3303 -41.3303 -3.7790 -3.7790 -3.0338 -3.0338 0.7762 0.7762 4.5483 4.5483 4.7626 4.7626 4.7819 4.7819 4.9584 4.9584 4.9761 4.9761 6.1117 6.1117 6.1185 6.1185 6.1294 6.1294 6.7562 6.7562 k = 0.0000 0.0000 0.0409 ( 15193 PWs) bands (ev): -41.3693 -41.3693 -41.3545 -41.3545 -41.3450 -41.3450 -41.3303 -41.3303 -3.7746 -3.7746 -3.0419 -3.0419 0.7963 0.7963 4.4572 4.4572 4.7659 4.7659 4.7853 4.7853 4.9600 4.9600 4.9778 4.9778 6.1141 6.1141 6.1249 6.1249 6.2018 6.2018 6.7390 6.7390 k = 0.0000 0.0000 0.0545 ( 15199 PWs) bands (ev): -41.3692 -41.3692 -41.3549 -41.3549 -41.3446 -41.3446 -41.3304 -41.3304 -3.7685 -3.7685 -3.0530 -3.0530 0.8242 0.8242 4.3447 4.3447 4.7705 4.7705 4.7899 4.7899 4.9623 4.9623 4.9802 4.9802 6.1082 6.1082 6.1189 6.1189 6.3114 6.3114 6.7156 6.7156 k = 0.0000 0.0000 0.0681 ( 15175 PWs) bands (ev): -41.3691 -41.3691 -41.3553 -41.3553 -41.3442 -41.3442 -41.3306 -41.3306 -3.7607 -3.7607 -3.0671 -3.0671 0.8598 0.8598 4.2182 4.2182 4.7764 4.7764 4.7958 4.7958 4.9650 4.9650 4.9830 4.9830 6.1011 6.1011 6.1116 6.1116 6.4314 6.4314 6.6870 6.6870 k = 0.0000 0.0000 0.0817 ( 15168 PWs) bands (ev): -41.3689 -41.3689 -41.3559 -41.3559 -41.3436 -41.3436 -41.3307 -41.3307 -3.7512 -3.7512 -3.0839 -3.0839 0.9028 0.9028 4.0827 4.0827 4.7835 4.7835 4.8030 4.8030 4.9681 4.9681 4.9862 4.9862 6.0931 6.0931 6.1033 6.1033 6.5540 6.5540 6.6540 6.6540 k = 0.0000 0.0000 0.0954 ( 15162 PWs) bands (ev): -41.3687 -41.3687 -41.3564 -41.3564 -41.3431 -41.3431 -41.3309 -41.3309 -3.7400 -3.7400 -3.1031 -3.1031 0.9531 0.9531 3.9418 3.9418 4.7917 4.7917 4.8112 4.8112 4.9713 4.9713 4.9897 4.9897 6.0846 6.0846 6.0946 6.0946 6.6170 6.6170 6.6256 6.6256 k = 0.0000 0.0000 0.1090 ( 15162 PWs) bands (ev): -41.3685 -41.3685 -41.3570 -41.3570 -41.3425 -41.3425 -41.3311 -41.3311 -3.7271 -3.7271 -3.1245 -3.1245 1.0104 1.0104 3.7977 3.7977 4.8009 4.8009 4.8206 4.8206 4.9746 4.9746 4.9932 4.9932 6.0761 6.0761 6.0858 6.0858 6.5778 6.5778 6.5860 6.5860 k = 0.0000 0.0000 0.1226 ( 15126 PWs) bands (ev): -41.3682 -41.3682 -41.3576 -41.3576 -41.3419 -41.3419 -41.3313 -41.3313 -3.7127 -3.7127 -3.1480 -3.1480 1.0743 1.0743 3.6520 3.6520 4.8112 4.8112 4.8309 4.8309 4.9777 4.9777 4.9965 4.9965 6.0680 6.0680 6.0774 6.0774 6.5365 6.5365 6.5445 6.5445 k = 0.0000 0.0000 0.1362 ( 15132 PWs) bands (ev): -41.3680 -41.3680 -41.3582 -41.3582 -41.3413 -41.3413 -41.3316 -41.3316 -3.6966 -3.6966 -3.1731 -3.1731 1.1447 1.1447 3.5060 3.5060 4.8223 4.8223 4.8421 4.8421 4.9805 4.9805 4.9994 4.9994 6.0608 6.0608 6.0698 6.0698 6.4941 6.4941 6.5019 6.5019 k = 0.0000 0.0000 0.1499 ( 15144 PWs) bands (ev): -41.3677 -41.3677 -41.3588 -41.3588 -41.3407 -41.3407 -41.3319 -41.3319 -3.6790 -3.6790 -3.1996 -3.1996 1.2213 1.2213 3.3604 3.3604 4.8341 4.8341 4.8540 4.8540 4.9826 4.9826 5.0017 5.0017 6.0550 6.0550 6.0637 6.0637 6.4511 6.4511 6.4587 6.4587 k = 0.0000 0.0000 0.1635 ( 15138 PWs) bands (ev): -41.3674 -41.3674 -41.3594 -41.3594 -41.3401 -41.3401 -41.3322 -41.3322 -3.6600 -3.6600 -3.2273 -3.2273 1.3036 1.3036 3.2159 3.2159 4.8466 4.8466 4.8665 4.8665 4.9838 4.9838 5.0032 5.0032 6.0510 6.0510 6.0594 6.0594 6.4083 6.4083 6.4158 6.4158 k = 0.0000 0.0000 0.1771 ( 15156 PWs) bands (ev): -41.3670 -41.3670 -41.3600 -41.3600 -41.3395 -41.3395 -41.3326 -41.3326 -3.6395 -3.6395 -3.2559 -3.2559 1.3916 1.3916 3.0729 3.0729 4.8595 4.8595 4.8796 4.8796 4.9841 4.9841 5.0037 5.0037 6.0493 6.0493 6.0574 6.0574 6.3662 6.3662 6.3735 6.3735 k = 0.0000 0.0000 0.1907 ( 15144 PWs) bands (ev): -41.3666 -41.3666 -41.3606 -41.3606 -41.3389 -41.3389 -41.3329 -41.3329 -3.6176 -3.6176 -3.2852 -3.2852 1.4849 1.4849 2.9318 2.9318 4.8728 4.8728 4.8929 4.8929 4.9831 4.9831 5.0029 5.0029 6.0504 6.0504 6.0582 6.0582 6.3253 6.3253 6.3325 6.3325 k = 0.0000 0.0000 0.2044 ( 15132 PWs) bands (ev): -41.3663 -41.3663 -41.3612 -41.3612 -41.3383 -41.3383 -41.3333 -41.3333 -3.5945 -3.5945 -3.3149 -3.3149 1.5832 1.5832 2.7930 2.7930 4.8861 4.8861 4.9063 4.9063 4.9808 4.9808 5.0008 5.0008 6.0545 6.0545 6.0621 6.0621 6.2861 6.2861 6.2932 6.2932 k = 0.0000 0.0000 0.2180 ( 15138 PWs) bands (ev): -41.3658 -41.3658 -41.3618 -41.3618 -41.3378 -41.3378 -41.3337 -41.3337 -3.5702 -3.5702 -3.3448 -3.3448 1.6863 1.6863 2.6568 2.6568 4.8993 4.8993 4.9196 4.9196 4.9769 4.9769 4.9971 4.9971 6.0620 6.0620 6.0693 6.0693 6.2490 6.2490 6.2559 6.2559 k = 0.0000 0.0000 0.2316 ( 15156 PWs) bands (ev): -41.3654 -41.3654 -41.3623 -41.3623 -41.3372 -41.3372 -41.3342 -41.3342 -3.5447 -3.5447 -3.3747 -3.3747 1.7940 1.7940 2.5233 2.5233 4.9122 4.9122 4.9326 4.9326 4.9716 4.9716 4.9919 4.9919 6.0731 6.0731 6.0802 6.0802 6.2143 6.2143 6.2212 6.2212 k = 0.0000 0.0000 0.2452 ( 15168 PWs) bands (ev): -41.3649 -41.3649 -41.3629 -41.3629 -41.3367 -41.3367 -41.3346 -41.3346 -3.5182 -3.5182 -3.4044 -3.4044 1.9060 1.9060 2.3929 2.3929 4.9246 4.9246 4.9450 4.9450 4.9648 4.9648 4.9851 4.9851 6.0877 6.0877 6.0947 6.0947 6.1824 6.1824 6.1892 6.1892 k = 0.0000 0.0000 0.2589 ( 15174 PWs) bands (ev): -41.3644 -41.3644 -41.3634 -41.3634 -41.3361 -41.3361 -41.3351 -41.3351 -3.4908 -3.4908 -3.4337 -3.4337 2.0221 2.0221 2.2658 2.2658 4.9363 4.9363 4.9565 4.9565 4.9567 4.9567 4.9769 4.9769 6.1061 6.1061 6.1130 6.1130 6.1536 6.1536 6.1604 6.1604 k = 0.0000 0.0000 0.2725 ( 15156 PWs) bands (ev): -41.3639 -41.3639 -41.3639 -41.3639 -41.3356 -41.3356 -41.3356 -41.3356 -3.4626 -3.4626 -3.4626 -3.4626 2.1421 2.1421 2.1421 2.1421 4.9470 4.9470 4.9470 4.9470 4.9674 4.9674 4.9674 4.9674 6.1281 6.1281 6.1281 6.1281 6.1349 6.1349 6.1349 6.1349 k = 0.0000 0.0000 0.2725 ( 15156 PWs) bands (ev): -41.3639 -41.3639 -41.3639 -41.3639 -41.3356 -41.3356 -41.3356 -41.3356 -3.4626 -3.4626 -3.4626 -3.4626 2.1421 2.1421 2.1421 2.1421 4.9470 4.9470 4.9470 4.9470 4.9674 4.9674 4.9674 4.9674 6.1281 6.1281 6.1281 6.1281 6.1349 6.1349 6.1349 6.1349 k = 0.0116 0.0067 0.2725 ( 15152 PWs) bands (ev): -41.3639 -41.3639 -41.3639 -41.3639 -41.3356 -41.3356 -41.3356 -41.3356 -3.4613 -3.4613 -3.4613 -3.4613 2.1431 2.1431 2.1431 2.1431 4.9314 4.9314 4.9314 4.9314 4.9538 4.9538 4.9538 4.9538 6.1368 6.1368 6.1368 6.1368 6.1452 6.1452 6.1452 6.1452 k = 0.0233 0.0134 0.2725 ( 15132 PWs) bands (ev): -41.3639 -41.3639 -41.3639 -41.3639 -41.3356 -41.3356 -41.3356 -41.3356 -3.4576 -3.4576 -3.4576 -3.4576 2.1462 2.1462 2.1462 2.1462 4.8794 4.8794 4.8794 4.8794 4.9222 4.9222 4.9222 4.9222 6.1563 6.1563 6.1563 6.1563 6.1793 6.1793 6.1793 6.1793 k = 0.0349 0.0201 0.2725 ( 15142 PWs) bands (ev): -41.3639 -41.3639 -41.3639 -41.3639 -41.3357 -41.3357 -41.3357 -41.3357 -3.4513 -3.4513 -3.4513 -3.4513 2.1513 2.1513 2.1513 2.1513 4.7945 4.7945 4.7945 4.7945 4.8781 4.8781 4.8781 4.8781 6.1803 6.1803 6.1803 6.1803 6.2345 6.2345 6.2345 6.2345 k = 0.0465 0.0269 0.2725 ( 15122 PWs) bands (ev): -41.3638 -41.3638 -41.3638 -41.3638 -41.3357 -41.3357 -41.3357 -41.3357 -3.4425 -3.4425 -3.4425 -3.4425 2.1584 2.1584 2.1584 2.1584 4.6859 4.6859 4.6859 4.6859 4.8231 4.8231 4.8231 4.8231 6.2035 6.2035 6.2035 6.2035 6.3066 6.3066 6.3066 6.3066 k = 0.0581 0.0336 0.2725 ( 15122 PWs) bands (ev): -41.3638 -41.3638 -41.3638 -41.3638 -41.3357 -41.3357 -41.3357 -41.3357 -3.4312 -3.4312 -3.4312 -3.4312 2.1675 2.1675 2.1675 2.1675 4.5602 4.5602 4.5602 4.5602 4.7601 4.7601 4.7601 4.7601 6.2216 6.2216 6.2216 6.2216 6.3921 6.3921 6.3921 6.3921 k = 0.0698 0.0403 0.2725 ( 15126 PWs) bands (ev): -41.3637 -41.3637 -41.3637 -41.3637 -41.3358 -41.3358 -41.3358 -41.3358 -3.4174 -3.4174 -3.4174 -3.4174 2.1786 2.1786 2.1786 2.1786 4.4224 4.4224 4.4224 4.4224 4.6915 4.6915 4.6915 4.6915 6.2323 6.2323 6.2323 6.2323 6.4882 6.4882 6.4882 6.4882 k = 0.0814 0.0470 0.2725 ( 15126 PWs) bands (ev): -41.3636 -41.3636 -41.3636 -41.3636 -41.3359 -41.3359 -41.3359 -41.3359 -3.4011 -3.4011 -3.4011 -3.4011 2.1918 2.1918 2.1918 2.1918 4.2762 4.2762 4.2762 4.2762 4.6194 4.6194 4.6194 4.6194 6.2352 6.2352 6.2352 6.2352 6.5929 6.5929 6.5929 6.5929 k = 0.0930 0.0537 0.2725 ( 15138 PWs) bands (ev): -41.3635 -41.3635 -41.3635 -41.3635 -41.3360 -41.3360 -41.3360 -41.3360 -3.3823 -3.3823 -3.3823 -3.3823 2.2068 2.2068 2.2068 2.2068 4.1240 4.1240 4.1240 4.1240 4.5453 4.5453 4.5453 4.5453 6.2307 6.2307 6.2307 6.2307 6.7045 6.7045 6.7045 6.7045 k = 0.1047 0.0604 0.2725 ( 15144 PWs) bands (ev): -41.3634 -41.3634 -41.3634 -41.3634 -41.3361 -41.3361 -41.3361 -41.3361 -3.3610 -3.3610 -3.3610 -3.3610 2.2238 2.2238 2.2238 2.2238 3.9678 3.9678 3.9678 3.9678 4.4703 4.4703 4.4703 4.4703 6.2197 6.2197 6.2197 6.2197 6.8219 6.8219 6.8219 6.8219 k = 0.1163 0.0671 0.2725 ( 15150 PWs) bands (ev): -41.3633 -41.3633 -41.3633 -41.3633 -41.3362 -41.3362 -41.3362 -41.3362 -3.3373 -3.3373 -3.3373 -3.3373 2.2426 2.2426 2.2426 2.2426 3.8090 3.8090 3.8090 3.8090 4.3952 4.3952 4.3952 4.3952 6.2033 6.2033 6.2033 6.2033 6.9441 6.9441 6.9441 6.9441 k = 0.1279 0.0738 0.2725 ( 15134 PWs) bands (ev): -41.3632 -41.3632 -41.3632 -41.3632 -41.3363 -41.3363 -41.3363 -41.3363 -3.3110 -3.3110 -3.3110 -3.3110 2.2631 2.2631 2.2631 2.2631 3.6487 3.6487 3.6487 3.6487 4.3205 4.3205 4.3205 4.3205 6.1825 6.1825 6.1825 6.1825 7.0706 7.0706 7.0706 7.0706 k = 0.1395 0.0806 0.2725 ( 15136 PWs) bands (ev): -41.3631 -41.3631 -41.3631 -41.3631 -41.3364 -41.3364 -41.3364 -41.3364 -3.2823 -3.2823 -3.2823 -3.2823 2.2852 2.2852 2.2852 2.2852 3.4878 3.4878 3.4878 3.4878 4.2468 4.2468 4.2468 4.2468 6.1581 6.1581 6.1581 6.1581 7.2007 7.2007 7.2007 7.2007 k = 0.1512 0.0873 0.2725 ( 15138 PWs) bands (ev): -41.3629 -41.3629 -41.3629 -41.3629 -41.3365 -41.3365 -41.3365 -41.3365 -3.2512 -3.2512 -3.2512 -3.2512 2.3087 2.3087 2.3087 2.3087 3.3271 3.3271 3.3271 3.3271 4.1743 4.1743 4.1743 4.1743 6.1311 6.1311 6.1311 6.1311 7.3339 7.3339 7.3339 7.3339 k = 0.1628 0.0940 0.2725 ( 15158 PWs) bands (ev): -41.3628 -41.3628 -41.3628 -41.3628 -41.3367 -41.3367 -41.3367 -41.3367 -3.2176 -3.2176 -3.2176 -3.2176 2.3329 2.3329 2.3329 2.3329 3.1677 3.1677 3.1677 3.1677 4.1034 4.1034 4.1034 4.1034 6.1019 6.1019 6.1019 6.1019 7.4697 7.4697 7.4697 7.4697 k = 0.1744 0.1007 0.2725 ( 15156 PWs) bands (ev): -41.3626 -41.3626 -41.3626 -41.3626 -41.3368 -41.3368 -41.3368 -41.3368 -3.1815 -3.1815 -3.1815 -3.1815 2.3570 2.3570 2.3570 2.3570 3.0108 3.0108 3.0108 3.0108 4.0341 4.0341 4.0341 4.0341 6.0713 6.0713 6.0713 6.0713 7.6077 7.6077 7.6077 7.6077 k = 0.1860 0.1074 0.2725 ( 15152 PWs) bands (ev): -41.3625 -41.3625 -41.3625 -41.3625 -41.3370 -41.3370 -41.3370 -41.3370 -3.1431 -3.1431 -3.1431 -3.1431 2.3783 2.3783 2.3783 2.3783 2.8595 2.8595 2.8595 2.8595 3.9667 3.9667 3.9667 3.9667 6.0396 6.0396 6.0396 6.0396 7.7471 7.7471 7.7471 7.7471 k = 0.1977 0.1141 0.2725 ( 15152 PWs) bands (ev): -41.3623 -41.3623 -41.3623 -41.3623 -41.3371 -41.3371 -41.3371 -41.3371 -3.1022 -3.1022 -3.1022 -3.1022 2.3892 2.3892 2.3892 2.3892 2.7215 2.7215 2.7215 2.7215 3.9013 3.9013 3.9013 3.9013 6.0072 6.0072 6.0072 6.0072 7.8872 7.8872 7.8872 7.8872 k = 0.2093 0.1208 0.2725 ( 15172 PWs) bands (ev): -41.3621 -41.3621 -41.3621 -41.3621 -41.3373 -41.3373 -41.3373 -41.3373 -3.0590 -3.0590 -3.0590 -3.0590 2.3658 2.3658 2.3658 2.3658 2.6209 2.6209 2.6209 2.6209 3.8380 3.8380 3.8380 3.8380 5.9744 5.9744 5.9744 5.9744 7.8624 7.8624 7.8624 7.8624 k = 0.2209 0.1276 0.2725 ( 15184 PWs) bands (ev): -41.3619 -41.3619 -41.3619 -41.3619 -41.3375 -41.3375 -41.3375 -41.3375 -3.0134 -3.0134 -3.0134 -3.0134 2.2778 2.2778 2.2778 2.2778 2.5883 2.5883 2.5883 2.5883 3.7769 3.7769 3.7769 3.7769 5.9416 5.9416 5.9416 5.9416 7.7161 7.7161 7.7161 7.7161 k = 0.2326 0.1343 0.2725 ( 15180 PWs) bands (ev): -41.3617 -41.3617 -41.3617 -41.3617 -41.3377 -41.3377 -41.3377 -41.3377 -2.9655 -2.9655 -2.9655 -2.9655 2.1482 2.1482 2.1482 2.1482 2.6006 2.6006 2.6006 2.6006 3.7180 3.7180 3.7180 3.7180 5.9089 5.9089 5.9089 5.9089 7.5703 7.5703 7.5703 7.5703 k = 0.2442 0.1410 0.2725 ( 15172 PWs) bands (ev): -41.3615 -41.3615 -41.3615 -41.3615 -41.3379 -41.3379 -41.3379 -41.3379 -2.9153 -2.9153 -2.9153 -2.9153 2.0054 2.0054 2.0054 2.0054 2.6298 2.6298 2.6298 2.6298 3.6614 3.6614 3.6614 3.6614 5.8765 5.8765 5.8765 5.8765 7.4259 7.4259 7.4259 7.4259 k = 0.2558 0.1477 0.2725 ( 15170 PWs) bands (ev): -41.3613 -41.3613 -41.3613 -41.3613 -41.3381 -41.3381 -41.3381 -41.3381 -2.8629 -2.8629 -2.8629 -2.8629 1.8590 1.8590 1.8590 1.8590 2.6662 2.6662 2.6662 2.6662 3.6071 3.6071 3.6071 3.6071 5.8447 5.8447 5.8447 5.8447 7.2834 7.2834 7.2834 7.2834 k = 0.2674 0.1544 0.2725 ( 15162 PWs) bands (ev): -41.3611 -41.3611 -41.3611 -41.3611 -41.3382 -41.3382 -41.3382 -41.3382 -2.8082 -2.8082 -2.8082 -2.8082 1.7121 1.7121 1.7121 1.7121 2.7069 2.7069 2.7069 2.7069 3.5552 3.5552 3.5552 3.5552 5.8134 5.8134 5.8134 5.8134 7.1435 7.1435 7.1435 7.1435 k = 0.2791 0.1611 0.2725 ( 15170 PWs) bands (ev): -41.3609 -41.3609 -41.3609 -41.3609 -41.3384 -41.3384 -41.3384 -41.3384 -2.7514 -2.7514 -2.7514 -2.7514 1.5660 1.5660 1.5660 1.5660 2.7504 2.7504 2.7504 2.7504 3.5058 3.5058 3.5058 3.5058 5.7829 5.7829 5.7829 5.7829 7.0062 7.0062 7.0062 7.0062 k = 0.2907 0.1678 0.2725 ( 15174 PWs) bands (ev): -41.3607 -41.3607 -41.3607 -41.3607 -41.3386 -41.3386 -41.3386 -41.3386 -2.6925 -2.6925 -2.6925 -2.6925 1.4215 1.4215 1.4215 1.4215 2.7961 2.7961 2.7961 2.7961 3.4587 3.4587 3.4587 3.4587 5.7532 5.7532 5.7532 5.7532 6.8721 6.8721 6.8721 6.8721 k = 0.3023 0.1745 0.2725 ( 15170 PWs) bands (ev): -41.3605 -41.3605 -41.3605 -41.3605 -41.3388 -41.3388 -41.3388 -41.3388 -2.6316 -2.6316 -2.6316 -2.6316 1.2790 1.2790 1.2790 1.2790 2.8437 2.8437 2.8437 2.8437 3.4141 3.4141 3.4141 3.4141 5.7243 5.7243 5.7243 5.7243 6.7413 6.7413 6.7413 6.7413 k = 0.3140 0.1813 0.2725 ( 15166 PWs) bands (ev): -41.3603 -41.3603 -41.3603 -41.3603 -41.3390 -41.3390 -41.3390 -41.3390 -2.5687 -2.5687 -2.5687 -2.5687 1.1388 1.1388 1.1388 1.1388 2.8929 2.8929 2.8929 2.8929 3.3720 3.3720 3.3720 3.3720 5.6962 5.6962 5.6962 5.6962 6.6141 6.6141 6.6141 6.6141 k = 0.3256 0.1880 0.2725 ( 15158 PWs) bands (ev): -41.3601 -41.3601 -41.3601 -41.3601 -41.3392 -41.3392 -41.3392 -41.3392 -2.5041 -2.5041 -2.5041 -2.5041 1.0011 1.0011 1.0011 1.0011 2.9434 2.9434 2.9434 2.9434 3.3323 3.3323 3.3323 3.3323 5.6689 5.6689 5.6689 5.6689 6.4910 6.4910 6.4910 6.4910 k = 0.3372 0.1947 0.2725 ( 15158 PWs) bands (ev): -41.3599 -41.3599 -41.3599 -41.3599 -41.3394 -41.3394 -41.3394 -41.3394 -2.4377 -2.4377 -2.4377 -2.4377 0.8661 0.8661 0.8661 0.8661 2.9949 2.9949 2.9949 2.9949 3.2952 3.2952 3.2952 3.2952 5.6423 5.6423 5.6423 5.6423 6.3723 6.3723 6.3723 6.3723 k = 0.3488 0.2014 0.2725 ( 15166 PWs) bands (ev): -41.3597 -41.3597 -41.3597 -41.3597 -41.3396 -41.3396 -41.3396 -41.3396 -2.3699 -2.3699 -2.3699 -2.3699 0.7342 0.7342 0.7342 0.7342 3.0472 3.0472 3.0472 3.0472 3.2606 3.2606 3.2606 3.2606 5.6163 5.6163 5.6163 5.6163 6.2585 6.2585 6.2585 6.2585 k = 0.3605 0.2081 0.2725 ( 15182 PWs) bands (ev): -41.3595 -41.3595 -41.3595 -41.3595 -41.3398 -41.3398 -41.3398 -41.3398 -2.3007 -2.3007 -2.3007 -2.3007 0.6055 0.6055 0.6055 0.6055 3.0999 3.0999 3.0999 3.0999 3.2285 3.2285 3.2285 3.2285 5.5904 5.5904 5.5904 5.5904 6.1504 6.1504 6.1504 6.1504 k = 0.3721 0.2148 0.2725 ( 15182 PWs) bands (ev): -41.3593 -41.3593 -41.3593 -41.3593 -41.3399 -41.3399 -41.3399 -41.3399 -2.2306 -2.2306 -2.2306 -2.2306 0.4805 0.4805 0.4805 0.4805 3.1527 3.1527 3.1527 3.1527 3.1990 3.1990 3.1990 3.1990 5.5643 5.5643 5.5643 5.5643 6.0486 6.0486 6.0486 6.0486 k = 0.3837 0.2215 0.2725 ( 15174 PWs) bands (ev): -41.3592 -41.3592 -41.3592 -41.3592 -41.3401 -41.3401 -41.3401 -41.3401 -2.1598 -2.1598 -2.1598 -2.1598 0.3595 0.3595 0.3595 0.3595 3.1718 3.1718 3.1718 3.1718 3.2054 3.2054 3.2054 3.2054 5.5373 5.5373 5.5373 5.5373 5.9546 5.9546 5.9546 5.9546 k = 0.3953 0.2283 0.2725 ( 15184 PWs) bands (ev): -41.3590 -41.3590 -41.3590 -41.3590 -41.3403 -41.3403 -41.3403 -41.3403 -2.0889 -2.0889 -2.0889 -2.0889 0.2430 0.2430 0.2430 0.2430 3.1474 3.1474 3.1474 3.1474 3.2570 3.2570 3.2570 3.2570 5.5085 5.5085 5.5085 5.5085 5.8696 5.8696 5.8696 5.8696 k = 0.4070 0.2350 0.2725 ( 15168 PWs) bands (ev): -41.3588 -41.3588 -41.3588 -41.3588 -41.3404 -41.3404 -41.3404 -41.3404 -2.0184 -2.0184 -2.0184 -2.0184 0.1317 0.1317 0.1317 0.1317 3.1256 3.1256 3.1256 3.1256 3.3071 3.3071 3.3071 3.3071 5.4766 5.4766 5.4766 5.4766 5.7956 5.7956 5.7956 5.7956 k = 0.4186 0.2417 0.2725 ( 15164 PWs) bands (ev): -41.3587 -41.3587 -41.3587 -41.3587 -41.3405 -41.3405 -41.3405 -41.3405 -1.9491 -1.9491 -1.9491 -1.9491 0.0265 0.0265 0.0265 0.0265 3.1063 3.1063 3.1063 3.1063 3.3550 3.3550 3.3550 3.3550 5.4410 5.4410 5.4410 5.4410 5.7341 5.7341 5.7341 5.7341 k = 0.4302 0.2484 0.2725 ( 15164 PWs) bands (ev): -41.3586 -41.3586 -41.3586 -41.3586 -41.3406 -41.3406 -41.3406 -41.3406 -1.8823 -1.8823 -1.8823 -1.8823 -0.0717 -0.0717 -0.0717 -0.0717 3.0895 3.0895 3.0895 3.0895 3.3998 3.3998 3.3998 3.3998 5.4018 5.4018 5.4018 5.4018 5.6858 5.6858 5.6858 5.6858 k = 0.4419 0.2551 0.2725 ( 15176 PWs) bands (ev): -41.3585 -41.3585 -41.3585 -41.3585 -41.3407 -41.3407 -41.3407 -41.3407 -1.8192 -1.8192 -1.8192 -1.8192 -0.1612 -0.1612 -0.1612 -0.1612 3.0753 3.0753 3.0753 3.0753 3.4406 3.4406 3.4406 3.4406 5.3610 5.3610 5.3610 5.3610 5.6496 5.6496 5.6496 5.6496 k = 0.4535 0.2618 0.2725 ( 15166 PWs) bands (ev): -41.3584 -41.3584 -41.3584 -41.3584 -41.3408 -41.3408 -41.3408 -41.3408 -1.7619 -1.7619 -1.7619 -1.7619 -0.2402 -0.2402 -0.2402 -0.2402 3.0637 3.0637 3.0637 3.0637 3.4762 3.4762 3.4762 3.4762 5.3218 5.3218 5.3218 5.3218 5.6235 5.6235 5.6235 5.6235 k = 0.4651 0.2685 0.2725 ( 15174 PWs) bands (ev): -41.3583 -41.3583 -41.3583 -41.3583 -41.3409 -41.3409 -41.3409 -41.3409 -1.7128 -1.7128 -1.7128 -1.7128 -0.3062 -0.3062 -0.3062 -0.3062 3.0547 3.0547 3.0547 3.0547 3.5055 3.5055 3.5055 3.5055 5.2876 5.2876 5.2876 5.2876 5.6054 5.6054 5.6054 5.6054 k = 0.4767 0.2752 0.2725 ( 15190 PWs) bands (ev): -41.3583 -41.3583 -41.3583 -41.3583 -41.3409 -41.3409 -41.3409 -41.3409 -1.6746 -1.6746 -1.6746 -1.6746 -0.3564 -0.3564 -0.3564 -0.3564 3.0482 3.0482 3.0482 3.0482 3.5274 3.5274 3.5274 3.5274 5.2611 5.2611 5.2611 5.2611 5.5935 5.5935 5.5935 5.5935 k = 0.4884 0.2820 0.2725 ( 15176 PWs) bands (ev): -41.3583 -41.3583 -41.3583 -41.3583 -41.3410 -41.3410 -41.3410 -41.3410 -1.6502 -1.6502 -1.6502 -1.6502 -0.3881 -0.3881 -0.3881 -0.3881 3.0444 3.0444 3.0444 3.0444 3.5410 3.5410 3.5410 3.5410 5.2444 5.2444 5.2444 5.2444 5.5868 5.5868 5.5868 5.5868 k = 0.5000 0.2887 0.2725 ( 15180 PWs) bands (ev): -41.3583 -41.3583 -41.3583 -41.3583 -41.3410 -41.3410 -41.3410 -41.3410 -1.6418 -1.6418 -1.6418 -1.6418 -0.3989 -0.3989 -0.3989 -0.3989 3.0431 3.0431 3.0431 3.0431 3.5456 3.5456 3.5456 3.5456 5.2387 5.2387 5.2387 5.2387 5.5846 5.5846 5.5846 5.5846 k = 0.5000 0.2887 0.2725 ( 15180 PWs) bands (ev): -41.3583 -41.3583 -41.3583 -41.3583 -41.3410 -41.3410 -41.3410 -41.3410 -1.6418 -1.6418 -1.6418 -1.6418 -0.3989 -0.3989 -0.3989 -0.3989 3.0431 3.0431 3.0431 3.0431 3.5456 3.5456 3.5456 3.5456 5.2387 5.2387 5.2387 5.2387 5.5846 5.5846 5.5846 5.5846 k = 0.4933 0.3002 0.2725 ( 15176 PWs) bands (ev): -41.3582 -41.3582 -41.3582 -41.3582 -41.3410 -41.3410 -41.3410 -41.3410 -1.6404 -1.6404 -1.6404 -1.6404 -0.3986 -0.3986 -0.3986 -0.3986 3.0312 3.0312 3.0312 3.0312 3.5468 3.5468 3.5468 3.5468 5.2420 5.2420 5.2422 5.2422 5.5951 5.5951 5.5954 5.5954 k = 0.4867 0.3118 0.2725 ( 15172 PWs) bands (ev): -41.3582 -41.3582 -41.3582 -41.3582 -41.3410 -41.3410 -41.3410 -41.3410 -1.6363 -1.6363 -1.6363 -1.6363 -0.3977 -0.3977 -0.3977 -0.3977 2.9966 2.9966 2.9966 2.9966 3.5506 3.5506 3.5506 3.5506 5.2502 5.2502 5.2506 5.2506 5.6280 5.6280 5.6284 5.6284 k = 0.4800 0.3233 0.2725 ( 15188 PWs) bands (ev): -41.3582 -41.3582 -41.3582 -41.3582 -41.3410 -41.3410 -41.3410 -41.3410 -1.6294 -1.6294 -1.6294 -1.6294 -0.3963 -0.3963 -0.3963 -0.3963 2.9416 2.9416 2.9416 2.9416 3.5569 3.5569 3.5569 3.5569 5.2594 5.2594 5.2599 5.2599 5.6850 5.6850 5.6855 5.6855 k = 0.4733 0.3349 0.2725 ( 15190 PWs) bands (ev): -41.3582 -41.3582 -41.3582 -41.3582 -41.3410 -41.3410 -41.3410 -41.3410 -1.6198 -1.6198 -1.6198 -1.6198 -0.3945 -0.3945 -0.3944 -0.3944 2.8695 2.8695 2.8695 2.8695 3.5657 3.5657 3.5657 3.5657 5.2658 5.2658 5.2664 5.2664 5.7663 5.7663 5.7668 5.7668 k = 0.4667 0.3464 0.2725 ( 15198 PWs) bands (ev): -41.3582 -41.3582 -41.3582 -41.3582 -41.3410 -41.3410 -41.3410 -41.3410 -1.6074 -1.6074 -1.6074 -1.6074 -0.3922 -0.3922 -0.3922 -0.3922 2.7839 2.7839 2.7839 2.7839 3.5769 3.5769 3.5770 3.5770 5.2678 5.2678 5.2685 5.2685 5.8701 5.8701 5.8707 5.8707 k = 0.4600 0.3580 0.2725 ( 15198 PWs) bands (ev): -41.3581 -41.3581 -41.3581 -41.3581 -41.3411 -41.3411 -41.3411 -41.3411 -1.5923 -1.5923 -1.5922 -1.5922 -0.3897 -0.3897 -0.3897 -0.3897 2.6882 2.6882 2.6882 2.6882 3.5906 3.5906 3.5907 3.5907 5.2651 5.2651 5.2658 5.2658 5.9934 5.9934 5.9939 5.9939 k = 0.4533 0.3695 0.2725 ( 15182 PWs) bands (ev): -41.3581 -41.3581 -41.3581 -41.3581 -41.3411 -41.3411 -41.3411 -41.3411 -1.5744 -1.5744 -1.5744 -1.5744 -0.3872 -0.3872 -0.3871 -0.3871 2.5854 2.5854 2.5854 2.5854 3.6067 3.6067 3.6068 3.6068 5.2582 5.2582 5.2588 5.2588 6.1327 6.1327 6.1332 6.1332 k = 0.4467 0.3811 0.2725 ( 15178 PWs) bands (ev): -41.3581 -41.3581 -41.3581 -41.3581 -41.3412 -41.3412 -41.3412 -41.3412 -1.5538 -1.5538 -1.5537 -1.5537 -0.3848 -0.3848 -0.3847 -0.3847 2.4778 2.4778 2.4779 2.4779 3.6253 3.6253 3.6253 3.6253 5.2474 5.2474 5.2480 5.2480 6.2852 6.2852 6.2858 6.2858 k = 0.4400 0.3926 0.2725 ( 15186 PWs) bands (ev): -41.3580 -41.3580 -41.3580 -41.3580 -41.3412 -41.3412 -41.3412 -41.3412 -1.5304 -1.5304 -1.5304 -1.5304 -0.3827 -0.3827 -0.3827 -0.3827 2.3677 2.3677 2.3678 2.3678 3.6462 3.6462 3.6462 3.6462 5.2330 5.2330 5.2337 5.2337 6.4487 6.4487 6.4492 6.4492 k = 0.4333 0.4041 0.2725 ( 15194 PWs) bands (ev): -41.3580 -41.3580 -41.3580 -41.3580 -41.3413 -41.3413 -41.3413 -41.3413 -1.5044 -1.5044 -1.5043 -1.5043 -0.3814 -0.3814 -0.3814 -0.3814 2.2568 2.2568 2.2569 2.2569 3.6694 3.6694 3.6695 3.6695 5.2154 5.2154 5.2160 5.2160 6.6212 6.6212 6.6217 6.6217 k = 0.4267 0.4157 0.2725 ( 15192 PWs) bands (ev): -41.3579 -41.3579 -41.3579 -41.3579 -41.3413 -41.3413 -41.3413 -41.3413 -1.4755 -1.4755 -1.4754 -1.4754 -0.3812 -0.3812 -0.3811 -0.3811 2.1466 2.1466 2.1467 2.1467 3.6949 3.6949 3.6950 3.6950 5.1946 5.1946 5.1953 5.1953 6.8014 6.8014 6.8019 6.8019 k = 0.4200 0.4272 0.2725 ( 15194 PWs) bands (ev): -41.3578 -41.3578 -41.3578 -41.3578 -41.3414 -41.3414 -41.3414 -41.3414 -1.4440 -1.4440 -1.4439 -1.4439 -0.3824 -0.3824 -0.3823 -0.3823 2.0384 2.0384 2.0384 2.0384 3.7225 3.7225 3.7226 3.7226 5.1708 5.1708 5.1714 5.1714 6.9881 6.9881 6.9886 6.9886 k = 0.4133 0.4388 0.2725 ( 15190 PWs) bands (ev): -41.3578 -41.3578 -41.3578 -41.3578 -41.3414 -41.3414 -41.3414 -41.3414 -1.4097 -1.4097 -1.4096 -1.4096 -0.3856 -0.3856 -0.3856 -0.3856 1.9333 1.9333 1.9334 1.9334 3.7523 3.7523 3.7524 3.7524 5.1440 5.1440 5.1446 5.1446 7.1801 7.1801 7.1805 7.1805 k = 0.4067 0.4503 0.2725 ( 15188 PWs) bands (ev): -41.3577 -41.3577 -41.3577 -41.3577 -41.3415 -41.3415 -41.3415 -41.3415 -1.3727 -1.3727 -1.3726 -1.3726 -0.3914 -0.3914 -0.3913 -0.3913 1.8326 1.8326 1.8327 1.8327 3.7840 3.7840 3.7841 3.7841 5.1144 5.1144 5.1150 5.1150 7.3757 7.3757 7.3759 7.3759 k = 0.4000 0.4619 0.2725 ( 15176 PWs) bands (ev): -41.3577 -41.3577 -41.3577 -41.3577 -41.3415 -41.3415 -41.3415 -41.3415 -1.3330 -1.3330 -1.3328 -1.3328 -0.4004 -0.4004 -0.4003 -0.4003 1.7373 1.7373 1.7374 1.7374 3.8176 3.8176 3.8177 3.8177 5.0820 5.0820 5.0827 5.0827 7.5681 7.5681 7.5682 7.5682 k = 0.3933 0.4734 0.2725 ( 15184 PWs) bands (ev): -41.3576 -41.3576 -41.3576 -41.3576 -41.3416 -41.3416 -41.3416 -41.3416 -1.2905 -1.2905 -1.2904 -1.2904 -0.4133 -0.4133 -0.4131 -0.4131 1.6485 1.6485 1.6486 1.6486 3.8527 3.8527 3.8528 3.8528 5.0473 5.0473 5.0479 5.0479 7.6797 7.6797 7.6799 7.6799 k = 0.3867 0.4850 0.2725 ( 15182 PWs) bands (ev): -41.3575 -41.3575 -41.3575 -41.3575 -41.3417 -41.3417 -41.3417 -41.3417 -1.2454 -1.2454 -1.2452 -1.2452 -0.4306 -0.4306 -0.4305 -0.4305 1.5670 1.5670 1.5671 1.5671 3.8890 3.8890 3.8891 3.8891 5.0105 5.0105 5.0111 5.0111 7.6573 7.6573 7.6579 7.6579 k = 0.3800 0.4965 0.2725 ( 15194 PWs) bands (ev): -41.3575 -41.3575 -41.3575 -41.3575 -41.3417 -41.3417 -41.3417 -41.3417 -1.1976 -1.1976 -1.1974 -1.1974 -0.4532 -0.4532 -0.4530 -0.4530 1.4939 1.4939 1.4940 1.4940 3.9262 3.9262 3.9263 3.9263 4.9721 4.9721 4.9727 4.9727 7.6227 7.6227 7.6236 7.6236 k = 0.3733 0.5081 0.2725 ( 15206 PWs) bands (ev): -41.3574 -41.3574 -41.3574 -41.3574 -41.3418 -41.3418 -41.3418 -41.3418 -1.1471 -1.1471 -1.1469 -1.1469 -0.4816 -0.4816 -0.4814 -0.4814 1.4299 1.4299 1.4300 1.4300 3.9637 3.9637 3.9638 3.9638 4.9329 4.9329 4.9336 4.9336 7.5910 7.5910 7.5919 7.5919 k = 0.3667 0.5196 0.2725 ( 15208 PWs) bands (ev): -41.3574 -41.3574 -41.3574 -41.3574 -41.3418 -41.3418 -41.3418 -41.3418 -1.0940 -1.0940 -1.0937 -1.0937 -0.5162 -0.5162 -0.5159 -0.5159 1.3756 1.3756 1.3757 1.3757 4.0006 4.0006 4.0006 4.0006 4.8939 4.8939 4.8946 4.8946 7.5638 7.5638 7.5648 7.5648 k = 0.3600 0.5312 0.2725 ( 15208 PWs) bands (ev): -41.3574 -41.3574 -41.3574 -41.3574 -41.3418 -41.3418 -41.3418 -41.3418 -1.0382 -1.0382 -1.0379 -1.0379 -0.5572 -0.5572 -0.5569 -0.5569 1.3314 1.3314 1.3315 1.3315 4.0356 4.0356 4.0357 4.0357 4.8565 4.8565 4.8572 4.8572 7.5416 7.5416 7.5426 7.5426 k = 0.3533 0.5427 0.2725 ( 15208 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.9800 -0.9800 -0.9795 -0.9795 -0.6047 -0.6047 -0.6043 -0.6043 1.2975 1.2975 1.2976 1.2976 4.0672 4.0672 4.0673 4.0673 4.8227 4.8227 4.8234 4.8234 7.5246 7.5246 7.5256 7.5256 k = 0.3467 0.5543 0.2725 ( 15196 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.9195 -0.9195 -0.9188 -0.9188 -0.6583 -0.6583 -0.6576 -0.6576 1.2738 1.2738 1.2739 1.2739 4.0931 4.0931 4.0932 4.0932 4.7948 4.7948 4.7955 4.7955 7.5126 7.5126 7.5136 7.5136 k = 0.3400 0.5658 0.2725 ( 15208 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.8579 -0.8579 -0.8566 -0.8566 -0.7165 -0.7165 -0.7153 -0.7153 1.2600 1.2600 1.2601 1.2601 4.1106 4.1106 4.1106 4.1106 4.7760 4.7760 4.7767 4.7767 7.5055 7.5055 7.5065 7.5065 k = 0.3333 0.5774 0.2725 ( 15210 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.8128 -0.8128 -0.8091 -0.8091 -0.7629 -0.7629 -0.7593 -0.7593 1.2555 1.2555 1.2556 1.2556 4.1169 4.1169 4.1170 4.1170 4.7691 4.7691 4.7698 4.7698 7.5032 7.5032 7.5042 7.5042 k = 0.3333 0.5774 0.2725 ( 15210 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.8128 -0.8128 -0.8091 -0.8091 -0.7629 -0.7629 -0.7593 -0.7593 1.2555 1.2555 1.2556 1.2556 4.1169 4.1169 4.1170 4.1170 4.7691 4.7691 4.7698 4.7698 7.5032 7.5032 7.5042 7.5042 k = 0.3265 0.5656 0.2725 ( 15202 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.8626 -0.8626 -0.8614 -0.8614 -0.7116 -0.7116 -0.7104 -0.7104 1.2599 1.2599 1.2600 1.2600 4.1100 4.1100 4.1100 4.1100 4.7767 4.7767 4.7775 4.7775 7.5055 7.5055 7.5066 7.5066 k = 0.3197 0.5538 0.2725 ( 15202 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.9361 -0.9361 -0.9355 -0.9355 -0.6399 -0.6399 -0.6393 -0.6393 1.2728 1.2728 1.2728 1.2728 4.0892 4.0892 4.0893 4.0893 4.7996 4.7996 4.8003 4.8003 7.5124 7.5124 7.5134 7.5134 k = 0.3129 0.5420 0.2725 ( 15210 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.0145 -1.0145 -1.0141 -1.0141 -0.5642 -0.5642 -0.5638 -0.5638 1.2933 1.2933 1.2933 1.2933 4.0562 4.0562 4.0563 4.0563 4.8365 4.8365 4.8371 4.8371 7.5236 7.5236 7.5246 7.5246 k = 0.3061 0.5302 0.2725 ( 15210 PWs) bands (ev): -41.3574 -41.3574 -41.3574 -41.3574 -41.3418 -41.3418 -41.3418 -41.3418 -1.0960 -1.0960 -1.0957 -1.0957 -0.4855 -0.4855 -0.4852 -0.4852 1.3207 1.3207 1.3208 1.3208 4.0134 4.0134 4.0135 4.0135 4.8852 4.8852 4.8859 4.8859 7.5388 7.5388 7.5399 7.5399 k = 0.2993 0.5184 0.2725 ( 15218 PWs) bands (ev): -41.3574 -41.3574 -41.3574 -41.3574 -41.3418 -41.3418 -41.3418 -41.3418 -1.1796 -1.1796 -1.1794 -1.1794 -0.4040 -0.4040 -0.4038 -0.4038 1.3545 1.3545 1.3546 1.3546 3.9632 3.9632 3.9633 3.9633 4.9436 4.9436 4.9442 4.9442 7.5579 7.5579 7.5590 7.5590 k = 0.2925 0.5067 0.2725 ( 15226 PWs) bands (ev): -41.3575 -41.3575 -41.3575 -41.3575 -41.3417 -41.3417 -41.3417 -41.3417 -1.2647 -1.2647 -1.2646 -1.2646 -0.3196 -0.3196 -0.3195 -0.3195 1.3941 1.3941 1.3941 1.3941 3.9077 3.9077 3.9078 3.9078 5.0098 5.0098 5.0105 5.0105 7.5806 7.5806 7.5816 7.5816 k = 0.2857 0.4949 0.2725 ( 15214 PWs) bands (ev): -41.3576 -41.3576 -41.3576 -41.3576 -41.3416 -41.3416 -41.3416 -41.3416 -1.3507 -1.3507 -1.3506 -1.3506 -0.2326 -0.2326 -0.2325 -0.2325 1.4389 1.4389 1.4389 1.4389 3.8484 3.8484 3.8486 3.8486 5.0826 5.0826 5.0832 5.0832 7.6066 7.6066 7.6076 7.6076 k = 0.2789 0.4831 0.2725 ( 15214 PWs) bands (ev): -41.3577 -41.3577 -41.3577 -41.3577 -41.3415 -41.3415 -41.3415 -41.3415 -1.4372 -1.4372 -1.4370 -1.4370 -0.1428 -0.1428 -0.1428 -0.1428 1.4884 1.4884 1.4885 1.4885 3.7866 3.7866 3.7867 3.7867 5.1608 5.1608 5.1615 5.1615 7.6356 7.6356 7.6367 7.6367 k = 0.2721 0.4713 0.2725 ( 15206 PWs) bands (ev): -41.3578 -41.3578 -41.3578 -41.3578 -41.3414 -41.3414 -41.3414 -41.3414 -1.5236 -1.5236 -1.5235 -1.5235 -0.0504 -0.0504 -0.0504 -0.0504 1.5424 1.5424 1.5425 1.5425 3.7231 3.7231 3.7232 3.7232 5.2439 5.2439 5.2445 5.2445 7.6673 7.6673 7.6684 7.6684 k = 0.2653 0.4595 0.2725 ( 15202 PWs) bands (ev): -41.3579 -41.3579 -41.3579 -41.3579 -41.3413 -41.3413 -41.3413 -41.3413 -1.6097 -1.6097 -1.6096 -1.6096 0.0447 0.0447 0.0447 0.0447 1.6005 1.6005 1.6006 1.6006 3.6586 3.6586 3.6587 3.6587 5.3313 5.3313 5.3319 5.3319 7.7013 7.7013 7.7024 7.7024 k = 0.2585 0.4477 0.2725 ( 15196 PWs) bands (ev): -41.3581 -41.3581 -41.3581 -41.3581 -41.3412 -41.3412 -41.3412 -41.3412 -1.6951 -1.6951 -1.6950 -1.6950 0.1424 0.1424 0.1424 0.1424 1.6623 1.6623 1.6624 1.6624 3.5936 3.5936 3.5937 3.5937 5.4226 5.4226 5.4232 5.4232 7.7370 7.7370 7.7381 7.7381 k = 0.2517 0.4360 0.2725 ( 15182 PWs) bands (ev): -41.3582 -41.3582 -41.3582 -41.3582 -41.3410 -41.3410 -41.3410 -41.3410 -1.7797 -1.7797 -1.7796 -1.7796 0.2427 0.2427 0.2427 0.2427 1.7277 1.7277 1.7278 1.7278 3.5285 3.5285 3.5287 3.5287 5.5175 5.5175 5.5182 5.5182 7.7735 7.7735 7.7746 7.7746 k = 0.2449 0.4242 0.2725 ( 15174 PWs) bands (ev): -41.3584 -41.3584 -41.3584 -41.3584 -41.3409 -41.3409 -41.3409 -41.3409 -1.8631 -1.8631 -1.8631 -1.8631 0.3457 0.3457 0.3457 0.3457 1.7964 1.7964 1.7965 1.7965 3.4637 3.4637 3.4638 3.4638 5.6159 5.6159 5.6166 5.6166 7.8095 7.8095 7.8106 7.8106 k = 0.2381 0.4124 0.2725 ( 15170 PWs) bands (ev): -41.3585 -41.3585 -41.3585 -41.3585 -41.3407 -41.3407 -41.3407 -41.3407 -1.9453 -1.9453 -1.9453 -1.9453 0.4511 0.4511 0.4512 0.4512 1.8682 1.8682 1.8683 1.8683 3.3994 3.3994 3.3995 3.3995 5.7176 5.7176 5.7183 5.7183 7.8425 7.8425 7.8436 7.8436 k = 0.2313 0.4006 0.2725 ( 15158 PWs) bands (ev): -41.3587 -41.3587 -41.3587 -41.3587 -41.3405 -41.3405 -41.3405 -41.3405 -2.0260 -2.0260 -2.0260 -2.0260 0.5592 0.5592 0.5592 0.5592 1.9430 1.9430 1.9431 1.9431 3.3358 3.3358 3.3360 3.3360 5.8225 5.8225 5.8232 5.8232 7.8682 7.8682 7.8691 7.8691 k = 0.2245 0.3888 0.2725 ( 15168 PWs) bands (ev): -41.3589 -41.3589 -41.3589 -41.3589 -41.3403 -41.3403 -41.3403 -41.3403 -2.1052 -2.1052 -2.1051 -2.1051 0.6697 0.6697 0.6697 0.6697 2.0206 2.0206 2.0207 2.0207 3.2732 3.2732 3.2733 3.2733 5.9303 5.9303 5.9311 5.9311 7.8795 7.8795 7.8800 7.8800 k = 0.2177 0.3770 0.2725 ( 15172 PWs) bands (ev): -41.3591 -41.3591 -41.3591 -41.3591 -41.3401 -41.3401 -41.3401 -41.3401 -2.1826 -2.1826 -2.1826 -2.1826 0.7827 0.7827 0.7828 0.7828 2.1008 2.1008 2.1009 2.1009 3.2117 3.2117 3.2118 3.2118 6.0411 6.0411 6.0419 6.0419 7.8669 7.8669 7.8672 7.8672 k = 0.2109 0.3653 0.2725 ( 15186 PWs) bands (ev): -41.3593 -41.3593 -41.3593 -41.3593 -41.3400 -41.3400 -41.3400 -41.3400 -2.2583 -2.2583 -2.2582 -2.2582 0.8981 0.8981 0.8982 0.8982 2.1835 2.1835 2.1837 2.1837 3.1514 3.1514 3.1516 3.1516 6.1547 6.1547 6.1555 6.1555 7.8268 7.8269 7.8275 7.8275 k = 0.2041 0.3535 0.2725 ( 15194 PWs) bands (ev): -41.3595 -41.3595 -41.3595 -41.3595 -41.3398 -41.3398 -41.3398 -41.3398 -2.3320 -2.3320 -2.3320 -2.3320 1.0160 1.0160 1.0160 1.0160 2.2687 2.2687 2.2688 2.2688 3.0926 3.0926 3.0928 3.0928 6.2709 6.2709 6.2718 6.2718 7.7673 7.7673 7.7677 7.7677 k = 0.1973 0.3417 0.2725 ( 15182 PWs) bands (ev): -41.3597 -41.3597 -41.3597 -41.3597 -41.3396 -41.3396 -41.3396 -41.3396 -2.4038 -2.4038 -2.4038 -2.4038 1.1361 1.1361 1.1362 1.1362 2.3561 2.3561 2.3563 2.3563 3.0353 3.0353 3.0354 3.0354 6.3897 6.3897 6.3907 6.3907 7.6985 7.6985 7.6985 7.6985 k = 0.1905 0.3299 0.2725 ( 15176 PWs) bands (ev): -41.3599 -41.3599 -41.3599 -41.3599 -41.3394 -41.3394 -41.3394 -41.3394 -2.4735 -2.4735 -2.4735 -2.4735 1.2585 1.2585 1.2586 1.2586 2.4457 2.4457 2.4459 2.4459 2.9796 2.9796 2.9798 2.9798 6.5107 6.5107 6.5118 6.5118 7.6262 7.6262 7.6265 7.6265 k = 0.1837 0.3181 0.2725 ( 15172 PWs) bands (ev): -41.3602 -41.3602 -41.3602 -41.3602 -41.3391 -41.3391 -41.3391 -41.3391 -2.5411 -2.5411 -2.5411 -2.5411 1.3830 1.3830 1.3832 1.3832 2.5374 2.5374 2.5375 2.5375 2.9258 2.9258 2.9261 2.9261 6.6337 6.6337 6.6348 6.6348 7.5537 7.5537 7.5541 7.5541 k = 0.1769 0.3063 0.2725 ( 15164 PWs) bands (ev): -41.3604 -41.3604 -41.3604 -41.3604 -41.3389 -41.3389 -41.3389 -41.3389 -2.6066 -2.6066 -2.6066 -2.6066 1.5096 1.5096 1.5097 1.5097 2.6309 2.6309 2.6310 2.6310 2.8741 2.8741 2.8744 2.8744 6.7579 6.7579 6.7591 6.7591 7.4823 7.4823 7.4828 7.4828 k = 0.1701 0.2946 0.2725 ( 15160 PWs) bands (ev): -41.3606 -41.3606 -41.3606 -41.3606 -41.3387 -41.3387 -41.3387 -41.3387 -2.6699 -2.6699 -2.6699 -2.6699 1.6379 1.6379 1.6381 1.6381 2.7255 2.7255 2.7255 2.7255 2.8253 2.8253 2.8258 2.8258 6.8820 6.8820 6.8835 6.8835 7.4126 7.4126 7.4132 7.4132 k = 0.1633 0.2828 0.2725 ( 15152 PWs) bands (ev): -41.3608 -41.3608 -41.3608 -41.3608 -41.3385 -41.3385 -41.3385 -41.3385 -2.7309 -2.7309 -2.7309 -2.7309 1.7678 1.7678 1.7680 1.7680 2.7730 2.7730 2.7734 2.7734 2.8275 2.8275 2.8283 2.8283 7.0029 7.0029 7.0046 7.0046 7.3451 7.3451 7.3456 7.3456 k = 0.1565 0.2710 0.2725 ( 15146 PWs) bands (ev): -41.3610 -41.3610 -41.3610 -41.3610 -41.3383 -41.3383 -41.3383 -41.3383 -2.7896 -2.7896 -2.7896 -2.7896 1.8986 1.8986 1.8988 1.8988 2.7315 2.7315 2.7315 2.7315 2.9242 2.9242 2.9247 2.9247 7.1112 7.1112 7.1132 7.1132 7.2806 7.2806 7.2809 7.2809 k = 0.1497 0.2592 0.2725 ( 15130 PWs) bands (ev): -41.3612 -41.3612 -41.3612 -41.3612 -41.3381 -41.3381 -41.3381 -41.3381 -2.8461 -2.8461 -2.8461 -2.8461 2.0293 2.0293 2.0295 2.0295 2.6917 2.6917 2.6918 2.6918 3.0244 3.0244 3.0248 3.0248 7.1765 7.1765 7.1770 7.1770 7.2236 7.2236 7.2248 7.2248 k = 0.1429 0.2474 0.2725 ( 15150 PWs) bands (ev): -41.3614 -41.3614 -41.3614 -41.3614 -41.3379 -41.3379 -41.3379 -41.3379 -2.9002 -2.9002 -2.9001 -2.9001 2.1574 2.1574 2.1577 2.1577 2.6582 2.6582 2.6583 2.6583 3.1261 3.1261 3.1265 3.1265 7.1458 7.1458 7.1472 7.1472 7.1976 7.1976 7.1996 7.1996 k = 0.1361 0.2357 0.2725 ( 15142 PWs) bands (ev): -41.3617 -41.3617 -41.3617 -41.3617 -41.3377 -41.3377 -41.3377 -41.3377 -2.9519 -2.9519 -2.9518 -2.9518 2.2767 2.2767 2.2770 2.2770 2.6374 2.6374 2.6376 2.6376 3.2292 3.2292 3.2296 3.2296 7.0893 7.0893 7.0904 7.0904 7.1594 7.1594 7.1605 7.1605 k = 0.1293 0.2239 0.2725 ( 15158 PWs) bands (ev): -41.3619 -41.3619 -41.3619 -41.3619 -41.3376 -41.3376 -41.3376 -41.3376 -3.0012 -3.0012 -3.0012 -3.0012 2.3693 2.3693 2.3696 2.3696 2.6472 2.6472 2.6473 2.6473 3.3333 3.3333 3.3338 3.3338 7.0327 7.0327 7.0338 7.0338 7.1085 7.1085 7.1091 7.1091 k = 0.1224 0.2121 0.2725 ( 15162 PWs) bands (ev): -41.3621 -41.3621 -41.3621 -41.3621 -41.3374 -41.3374 -41.3374 -41.3374 -3.0480 -3.0480 -3.0480 -3.0480 2.4097 2.4097 2.4099 2.4099 2.7130 2.7130 2.7130 2.7130 3.4384 3.4384 3.4389 3.4389 6.9777 6.9777 6.9787 6.9787 7.0527 7.0527 7.0530 7.0530 k = 0.1156 0.2003 0.2725 ( 15148 PWs) bands (ev): -41.3622 -41.3622 -41.3622 -41.3622 -41.3372 -41.3372 -41.3372 -41.3372 -3.0925 -3.0925 -3.0925 -3.0925 2.4076 2.4076 2.4077 2.4077 2.8249 2.8249 2.8249 2.8249 3.5442 3.5442 3.5447 3.5447 6.9245 6.9245 6.9255 6.9255 6.9950 6.9950 6.9951 6.9951 k = 0.1088 0.1885 0.2725 ( 15140 PWs) bands (ev): -41.3624 -41.3624 -41.3624 -41.3624 -41.3370 -41.3370 -41.3370 -41.3370 -3.1345 -3.1345 -3.1345 -3.1345 2.3886 2.3886 2.3887 2.3887 2.9571 2.9571 2.9573 2.9573 3.6506 3.6506 3.6511 3.6511 6.8730 6.8730 6.8740 6.8740 6.9363 6.9363 6.9364 6.9364 k = 0.1020 0.1767 0.2725 ( 15152 PWs) bands (ev): -41.3626 -41.3626 -41.3626 -41.3626 -41.3369 -41.3369 -41.3369 -41.3369 -3.1740 -3.1740 -3.1740 -3.1740 2.3643 2.3643 2.3643 2.3643 3.0981 3.0981 3.0983 3.0983 3.7572 3.7572 3.7577 3.7577 6.8230 6.8230 6.8240 6.8240 6.8771 6.8771 6.8773 6.8773 k = 0.0952 0.1650 0.2725 ( 15136 PWs) bands (ev): -41.3628 -41.3628 -41.3628 -41.3628 -41.3367 -41.3367 -41.3367 -41.3367 -3.2110 -3.2110 -3.2110 -3.2110 2.3387 2.3387 2.3387 2.3387 3.2436 3.2436 3.2439 3.2439 3.8637 3.8637 3.8643 3.8643 6.7741 6.7741 6.7753 6.7753 6.8178 6.8178 6.8181 6.8181 k = 0.0884 0.1532 0.2725 ( 15120 PWs) bands (ev): -41.3629 -41.3629 -41.3629 -41.3629 -41.3366 -41.3366 -41.3366 -41.3366 -3.2455 -3.2455 -3.2455 -3.2455 2.3134 2.3134 2.3134 2.3134 3.3918 3.3918 3.3920 3.3920 3.9700 3.9700 3.9705 3.9705 6.7260 6.7260 6.7274 6.7274 6.7587 6.7587 6.7593 6.7593 k = 0.0816 0.1414 0.2725 ( 15132 PWs) bands (ev): -41.3631 -41.3631 -41.3631 -41.3631 -41.3364 -41.3364 -41.3364 -41.3364 -3.2775 -3.2775 -3.2775 -3.2775 2.2892 2.2892 2.2892 2.2892 3.5416 3.5416 3.5418 3.5418 4.0755 4.0755 4.0761 4.0761 6.6772 6.6772 6.6792 6.6792 6.7004 6.7004 6.7016 6.7016 k = 0.0748 0.1296 0.2725 ( 15116 PWs) bands (ev): -41.3632 -41.3632 -41.3632 -41.3632 -41.3363 -41.3363 -41.3363 -41.3363 -3.3070 -3.3070 -3.3070 -3.3070 2.2664 2.2664 2.2664 2.2664 3.6922 3.6922 3.6925 3.6925 4.1799 4.1799 4.1805 4.1805 6.6254 6.6254 6.6279 6.6279 6.6455 6.6455 6.6472 6.6472 k = 0.0680 0.1178 0.2725 ( 15130 PWs) bands (ev): -41.3633 -41.3633 -41.3633 -41.3633 -41.3362 -41.3362 -41.3362 -41.3362 -3.3339 -3.3339 -3.3339 -3.3339 2.2453 2.2453 2.2453 2.2453 3.8429 3.8429 3.8432 3.8432 4.2826 4.2826 4.2832 4.2832 6.5693 6.5693 6.5714 6.5714 6.5956 6.5956 6.5970 6.5970 k = 0.0612 0.1060 0.2725 ( 15130 PWs) bands (ev): -41.3634 -41.3634 -41.3634 -41.3634 -41.3361 -41.3361 -41.3361 -41.3361 -3.3583 -3.3583 -3.3583 -3.3583 2.2260 2.2260 2.2260 2.2260 3.9929 3.9929 3.9933 3.9933 4.3829 4.3829 4.3835 4.3835 6.5108 6.5108 6.5125 6.5125 6.5474 6.5474 6.5485 6.5485 k = 0.0544 0.0943 0.2725 ( 15130 PWs) bands (ev): -41.3635 -41.3635 -41.3635 -41.3635 -41.3360 -41.3360 -41.3360 -41.3360 -3.3802 -3.3802 -3.3802 -3.3802 2.2086 2.2086 2.2086 2.2086 4.1412 4.1412 4.1416 4.1416 4.4800 4.4800 4.4806 4.4806 6.4519 6.4519 6.4534 6.4534 6.4984 6.4984 6.4993 6.4993 k = 0.0476 0.0825 0.2725 ( 15132 PWs) bands (ev): -41.3636 -41.3636 -41.3636 -41.3636 -41.3359 -41.3359 -41.3359 -41.3359 -3.3995 -3.3995 -3.3995 -3.3995 2.1931 2.1931 2.1931 2.1931 4.2867 4.2867 4.2871 4.2871 4.5731 4.5731 4.5737 4.5737 6.3936 6.3936 6.3949 6.3949 6.4475 6.4475 6.4484 6.4484 k = 0.0408 0.0707 0.2725 ( 15126 PWs) bands (ev): -41.3637 -41.3637 -41.3637 -41.3637 -41.3358 -41.3358 -41.3358 -41.3358 -3.4162 -3.4162 -3.4162 -3.4162 2.1796 2.1796 2.1796 2.1796 4.4275 4.4275 4.4279 4.4279 4.6607 4.6607 4.6613 4.6613 6.3370 6.3370 6.3382 6.3382 6.3941 6.3941 6.3949 6.3949 k = 0.0340 0.0589 0.2725 ( 15130 PWs) bands (ev): -41.3638 -41.3638 -41.3638 -41.3638 -41.3357 -41.3357 -41.3357 -41.3357 -3.4304 -3.4304 -3.4304 -3.4304 2.1682 2.1682 2.1682 2.1682 4.5613 4.5613 4.5617 4.5617 4.7413 4.7413 4.7418 4.7418 6.2834 6.2834 6.2844 6.2844 6.3382 6.3382 6.3389 6.3389 k = 0.0272 0.0471 0.2725 ( 15126 PWs) bands (ev): -41.3638 -41.3638 -41.3638 -41.3638 -41.3357 -41.3357 -41.3357 -41.3357 -3.4420 -3.4420 -3.4420 -3.4420 2.1588 2.1588 2.1588 2.1588 4.6846 4.6846 4.6850 4.6850 4.8130 4.8130 4.8135 4.8135 6.2344 6.2344 6.2353 6.2353 6.2810 6.2810 6.2817 6.2817 k = 0.0204 0.0353 0.2725 ( 15130 PWs) bands (ev): -41.3639 -41.3639 -41.3639 -41.3639 -41.3357 -41.3357 -41.3357 -41.3357 -3.4510 -3.4510 -3.4510 -3.4510 2.1515 2.1515 2.1515 2.1515 4.7925 4.7925 4.7928 4.7928 4.8735 4.8735 4.8739 4.8739 6.1922 6.1922 6.1929 6.1929 6.2257 6.2257 6.2263 6.2263 k = 0.0136 0.0236 0.2725 ( 15138 PWs) bands (ev): -41.3639 -41.3639 -41.3639 -41.3639 -41.3356 -41.3356 -41.3356 -41.3356 -3.4574 -3.4574 -3.4574 -3.4574 2.1463 2.1463 2.1463 2.1463 4.8778 4.8778 4.8781 4.8781 4.9206 4.9206 4.9209 4.9209 6.1592 6.1592 6.1596 6.1596 6.1778 6.1778 6.1782 6.1783 k = 0.0068 0.0118 0.2725 ( 15154 PWs) bands (ev): -41.3639 -41.3639 -41.3639 -41.3639 -41.3356 -41.3356 -41.3356 -41.3356 -3.4613 -3.4613 -3.4613 -3.4613 2.1431 2.1431 2.1431 2.1431 4.9310 4.9310 4.9310 4.9310 4.9535 4.9535 4.9535 4.9535 6.1371 6.1371 6.1372 6.1372 6.1453 6.1453 6.1455 6.1455 k = 0.0000 0.0000 0.2725 ( 15156 PWs) bands (ev): -41.3639 -41.3639 -41.3639 -41.3639 -41.3356 -41.3356 -41.3356 -41.3356 -3.4626 -3.4626 -3.4626 -3.4626 2.1421 2.1421 2.1421 2.1421 4.9470 4.9470 4.9470 4.9470 4.9674 4.9674 4.9674 4.9674 6.1281 6.1281 6.1281 6.1281 6.1349 6.1349 6.1349 6.1349 k = 0.5000 0.2887 0.2725 ( 15180 PWs) bands (ev): -41.3583 -41.3583 -41.3583 -41.3583 -41.3410 -41.3410 -41.3410 -41.3410 -1.6418 -1.6418 -1.6418 -1.6418 -0.3989 -0.3989 -0.3989 -0.3989 3.0431 3.0431 3.0431 3.0431 3.5456 3.5456 3.5456 3.5456 5.2387 5.2387 5.2387 5.2387 5.5846 5.5846 5.5846 5.5846 k = 0.5000 0.2887 0.2589 ( 15186 PWs) bands (ev): -41.3585 -41.3585 -41.3580 -41.3580 -41.3412 -41.3412 -41.3407 -41.3407 -1.6619 -1.6619 -1.6221 -1.6221 -0.4035 -0.4035 -0.3923 -0.3923 3.0054 3.0054 3.0819 3.0819 3.5019 3.5019 3.5765 3.5765 5.2378 5.2378 5.2539 5.2539 5.5863 5.5863 5.5873 5.5873 k = 0.5000 0.2887 0.2452 ( 15182 PWs) bands (ev): -41.3588 -41.3588 -41.3577 -41.3577 -41.3415 -41.3415 -41.3404 -41.3404 -1.6821 -1.6821 -1.6030 -1.6030 -0.4060 -0.4060 -0.3838 -0.3838 2.9689 2.9689 3.1218 3.1218 3.4470 3.4470 3.5940 3.5940 5.2497 5.2497 5.2832 5.2832 5.5929 5.5929 5.5949 5.5949 k = 0.5000 0.2887 0.2316 ( 15210 PWs) bands (ev): -41.3590 -41.3590 -41.3574 -41.3574 -41.3418 -41.3418 -41.3402 -41.3402 -1.7024 -1.7024 -1.5848 -1.5848 -0.4063 -0.4063 -0.3738 -0.3738 2.9339 2.9339 3.1624 3.1624 3.3829 3.3829 3.5983 3.5983 5.2705 5.2705 5.3254 5.3254 5.6005 5.6005 5.6139 5.6139 k = 0.5000 0.2887 0.2180 ( 15210 PWs) bands (ev): -41.3593 -41.3593 -41.3571 -41.3571 -41.3421 -41.3421 -41.3399 -41.3399 -1.7226 -1.7226 -1.5675 -1.5675 -0.4042 -0.4042 -0.3624 -0.3624 2.9005 2.9005 3.2037 3.2037 3.3120 3.3120 3.5907 3.5907 5.2946 5.2946 5.3785 5.3785 5.6093 5.6093 5.6481 5.6481 k = 0.5000 0.2887 0.2044 ( 15218 PWs) bands (ev): -41.3595 -41.3595 -41.3568 -41.3568 -41.3424 -41.3424 -41.3397 -41.3397 -1.7423 -1.7423 -1.5513 -1.5513 -0.3998 -0.3998 -0.3498 -0.3498 2.8686 2.8686 3.2364 3.2364 3.2453 3.2453 3.5732 3.5732 5.3161 5.3161 5.4406 5.4406 5.6191 5.6191 5.7014 5.7014 k = 0.5000 0.2887 0.1907 ( 15202 PWs) bands (ev): -41.3597 -41.3597 -41.3565 -41.3565 -41.3427 -41.3427 -41.3395 -41.3395 -1.7615 -1.7615 -1.5363 -1.5363 -0.3931 -0.3931 -0.3364 -0.3364 2.8385 2.8385 3.1581 3.1581 3.2871 3.2871 3.5478 3.5478 5.3315 5.3315 5.5096 5.5096 5.6295 5.6295 5.7751 5.7751 k = 0.5000 0.2887 0.1771 ( 15194 PWs) bands (ev): -41.3599 -41.3599 -41.3562 -41.3562 -41.3431 -41.3431 -41.3393 -41.3393 -1.7801 -1.7801 -1.5226 -1.5226 -0.3842 -0.3842 -0.3224 -0.3224 2.8102 2.8102 3.0787 3.0787 3.3286 3.3286 3.5168 3.5168 5.3407 5.3407 5.5827 5.5827 5.6416 5.6416 5.8674 5.8674 k = 0.5000 0.2887 0.1635 ( 15186 PWs) bands (ev): -41.3601 -41.3601 -41.3559 -41.3559 -41.3434 -41.3434 -41.3391 -41.3391 -1.7977 -1.7977 -1.5103 -1.5103 -0.3734 -0.3734 -0.3079 -0.3079 2.7837 2.7837 2.9998 2.9998 3.3697 3.3697 3.4821 3.4821 5.3450 5.3450 5.6400 5.6400 5.6732 5.6732 5.9750 5.9750 k = 0.5000 0.2887 0.1499 ( 15178 PWs) bands (ev): -41.3603 -41.3603 -41.3555 -41.3555 -41.3437 -41.3437 -41.3389 -41.3389 -1.8145 -1.8145 -1.4993 -1.4993 -0.3609 -0.3609 -0.2934 -0.2934 2.7592 2.7592 2.9226 2.9226 3.4099 3.4099 3.4454 3.4454 5.3460 5.3460 5.6556 5.6556 5.7486 5.7486 6.0944 6.0944 k = 0.5000 0.2887 0.1362 ( 15184 PWs) bands (ev): -41.3605 -41.3605 -41.3552 -41.3552 -41.3440 -41.3440 -41.3388 -41.3388 -1.8301 -1.8301 -1.4897 -1.4897 -0.3471 -0.3471 -0.2790 -0.2790 2.7366 2.7366 2.8482 2.8482 3.4081 3.4081 3.4489 3.4489 5.3449 5.3449 5.6660 5.6660 5.8296 5.8296 6.2228 6.2228 k = 0.5000 0.2887 0.1226 ( 15182 PWs) bands (ev): -41.3606 -41.3606 -41.3549 -41.3549 -41.3443 -41.3443 -41.3386 -41.3386 -1.8445 -1.8445 -1.4814 -1.4814 -0.3323 -0.3323 -0.2651 -0.2651 2.7161 2.7161 2.7776 2.7776 3.3715 3.3715 3.4862 3.4862 5.3426 5.3426 5.6754 5.6754 5.9107 5.9107 6.3579 6.3579 k = 0.5000 0.2887 0.1090 ( 15174 PWs) bands (ev): -41.3608 -41.3608 -41.3547 -41.3547 -41.3445 -41.3445 -41.3385 -41.3385 -1.8577 -1.8577 -1.4743 -1.4743 -0.3170 -0.3170 -0.2518 -0.2518 2.6976 2.6976 2.7118 2.7118 3.3365 3.3365 3.5214 3.5214 5.3396 5.3396 5.6839 5.6839 5.9901 5.9901 6.4973 6.4973 k = 0.5000 0.2887 0.0954 ( 15178 PWs) bands (ev): -41.3609 -41.3609 -41.3544 -41.3544 -41.3448 -41.3448 -41.3384 -41.3384 -1.8694 -1.8694 -1.4684 -1.4684 -0.3018 -0.3018 -0.2394 -0.2394 2.6514 2.6514 2.6813 2.6813 3.3039 3.3039 3.5541 3.5541 5.3364 5.3364 5.6917 5.6917 6.0659 6.0659 6.6391 6.6391 k = 0.5000 0.2887 0.0817 ( 15160 PWs) bands (ev): -41.3610 -41.3610 -41.3541 -41.3541 -41.3451 -41.3451 -41.3383 -41.3383 -1.8798 -1.8798 -1.4634 -1.4634 -0.2872 -0.2872 -0.2281 -0.2281 2.5974 2.5974 2.6670 2.6670 3.2744 3.2744 3.5837 3.5837 5.3333 5.3333 5.6985 5.6985 6.1368 6.1368 6.7809 6.7809 k = 0.5000 0.2887 0.0681 ( 15166 PWs) bands (ev): -41.3611 -41.3611 -41.3539 -41.3539 -41.3453 -41.3453 -41.3382 -41.3382 -1.8886 -1.8886 -1.4595 -1.4595 -0.2736 -0.2736 -0.2182 -0.2182 2.5503 2.5503 2.6549 2.6549 3.2486 3.2486 3.6097 3.6097 5.3304 5.3304 5.7045 5.7045 6.2008 6.2008 6.9196 6.9196 k = 0.5000 0.2887 0.0545 ( 15164 PWs) bands (ev): -41.3611 -41.3611 -41.3537 -41.3537 -41.3455 -41.3455 -41.3381 -41.3381 -1.8959 -1.8959 -1.4564 -1.4564 -0.2617 -0.2617 -0.2098 -0.2098 2.5109 2.5109 2.6450 2.6450 3.2269 3.2269 3.6318 3.6318 5.3279 5.3279 5.7094 5.7094 6.2565 6.2565 6.9906 7.0512 k = 0.5000 0.2887 0.0409 ( 15192 PWs) bands (ev): -41.3612 -41.3612 -41.3536 -41.3536 -41.3456 -41.3456 -41.3380 -41.3380 -1.9016 -1.9016 -1.4540 -1.4540 -0.2519 -0.2519 -0.2031 -0.2031 2.4796 2.4796 2.6373 2.6373 3.2097 3.2097 3.6494 3.6494 5.3258 5.3258 5.7134 5.7134 6.3019 6.3019 6.9542 6.9542 k = 0.5000 0.2887 0.0272 ( 15186 PWs) bands (ev): -41.3612 -41.3612 -41.3534 -41.3534 -41.3458 -41.3458 -41.3380 -41.3380 -1.9057 -1.9057 -1.4524 -1.4524 -0.2445 -0.2445 -0.1982 -0.1982 2.4569 2.4569 2.6317 2.6317 3.1971 3.1971 3.6623 3.6623 5.3243 5.3243 5.7162 5.7162 6.3357 6.3357 6.9279 6.9279 k = 0.5000 0.2887 0.0136 ( 15182 PWs) bands (ev): -41.3613 -41.3613 -41.3534 -41.3534 -41.3458 -41.3458 -41.3380 -41.3380 -1.9082 -1.9082 -1.4515 -1.4515 -0.2400 -0.2400 -0.1952 -0.1952 2.4432 2.4432 2.6284 2.6284 3.1896 3.1896 3.6702 3.6702 5.3234 5.3234 5.7179 5.7179 6.3565 6.3565 6.9120 6.9120 k = 0.5000 0.2887-0.0000 ( 15176 PWs) bands (ev): -41.3613 -41.3613 -41.3533 -41.3533 -41.3459 -41.3459 -41.3380 -41.3380 -1.9090 -1.9090 -1.4512 -1.4512 -0.2385 -0.2385 -0.1942 -0.1942 2.4386 2.4386 2.6273 2.6273 3.1870 3.1870 3.6728 3.6728 5.3231 5.3231 5.7185 5.7185 6.3636 6.3636 6.9067 6.9067 k = 0.3333 0.5774-0.0000 ( 15153 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.2003 -1.2003 -0.8326 -0.8326 -0.8291 -0.8291 -0.0817 -0.0817 1.3897 1.3897 1.3899 1.3899 3.0283 3.0283 3.7229 3.7229 3.7229 3.7229 7.5440 7.5440 9.1223 9.1223 9.1263 9.1263 k = 0.3333 0.5774 0.0136 ( 15165 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.1991 -1.1991 -0.8325 -0.8325 -0.8289 -0.8289 -0.0846 -0.0846 1.3888 1.3888 1.3890 1.3890 3.0339 3.0339 3.7252 3.7252 3.7252 3.7252 7.5240 7.5240 9.0663 9.0663 9.0694 9.0694 k = 0.3333 0.5774 0.0272 ( 15168 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.1956 -1.1956 -0.8321 -0.8321 -0.8286 -0.8286 -0.0933 -0.0933 1.3862 1.3862 1.3864 1.3864 3.0507 3.0507 3.7319 3.7319 3.7319 3.7319 7.4662 7.4662 8.9617 8.9617 8.9641 8.9641 k = 0.3333 0.5774 0.0409 ( 15171 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.1898 -1.1898 -0.8316 -0.8316 -0.8280 -0.8280 -0.1075 -0.1075 1.3818 1.3818 1.3820 1.3820 3.0783 3.0783 3.7429 3.7429 3.7430 3.7430 7.3767 7.3767 8.8456 8.8456 8.8477 8.8477 k = 0.3333 0.5774 0.0545 ( 15177 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.1817 -1.1817 -0.8308 -0.8308 -0.8272 -0.8272 -0.1270 -0.1270 1.3760 1.3760 1.3762 1.3762 3.1166 3.1166 3.7581 3.7581 3.7581 3.7581 7.2626 7.2626 8.7260 8.7260 8.7278 8.7278 k = 0.3333 0.5774 0.0681 ( 15186 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.1712 -1.1712 -0.8298 -0.8298 -0.8262 -0.8262 -0.1512 -0.1512 1.3687 1.3687 1.3689 1.3689 3.1650 3.1650 3.7770 3.7770 3.7770 3.7770 7.1308 7.1308 8.6059 8.6059 8.6076 8.6076 k = 0.3333 0.5774 0.0817 ( 15171 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.1585 -1.1585 -0.8286 -0.8286 -0.8250 -0.8250 -0.1798 -0.1798 1.3603 1.3603 1.3605 1.3605 3.2231 3.2231 3.7993 3.7993 3.7993 3.7993 6.9864 6.9864 8.4871 8.4871 8.4887 8.4887 k = 0.3333 0.5774 0.0954 ( 15156 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.1435 -1.1435 -0.8273 -0.8273 -0.8237 -0.8237 -0.2121 -0.2121 1.3510 1.3510 1.3511 1.3511 3.2903 3.2903 3.8245 3.8245 3.8245 3.8245 6.8336 6.8336 8.3711 8.3711 8.3725 8.3725 k = 0.3333 0.5774 0.1090 ( 15153 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.1263 -1.1263 -0.8259 -0.8259 -0.8223 -0.8223 -0.2477 -0.2477 1.3410 1.3410 1.3411 1.3411 3.3661 3.3661 3.8520 3.8520 3.8520 3.8520 6.6752 6.6752 8.2587 8.2587 8.2600 8.2600 k = 0.3333 0.5774 0.1226 ( 15171 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.1068 -1.1068 -0.8244 -0.8244 -0.8208 -0.8208 -0.2860 -0.2860 1.3306 1.3306 1.3307 1.3307 3.4499 3.4499 3.8813 3.8813 3.8813 3.8813 6.5133 6.5133 8.1511 8.1511 8.1524 8.1524 k = 0.3333 0.5774 0.1362 ( 15183 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.0852 -1.0852 -0.8228 -0.8228 -0.8192 -0.8192 -0.3264 -0.3264 1.3201 1.3201 1.3202 1.3202 3.5412 3.5412 3.9117 3.9117 3.9117 3.9117 6.3495 6.3495 8.0490 8.0490 8.0502 8.0502 k = 0.3333 0.5774 0.1499 ( 15180 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.0614 -1.0614 -0.8213 -0.8213 -0.8176 -0.8176 -0.3686 -0.3686 1.3096 1.3096 1.3098 1.3098 3.6395 3.6395 3.9424 3.9424 3.9424 3.9424 6.1850 6.1850 7.9534 7.9534 7.9545 7.9545 k = 0.3333 0.5774 0.1635 ( 15192 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.0355 -1.0355 -0.8197 -0.8197 -0.8161 -0.8161 -0.4120 -0.4120 1.2996 1.2996 1.2997 1.2997 3.7442 3.7442 3.9729 3.9729 3.9729 3.9729 6.0205 6.0205 7.8649 7.8649 7.8660 7.8660 k = 0.3333 0.5774 0.1771 ( 15180 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -1.0076 -1.0076 -0.8183 -0.8183 -0.8147 -0.8147 -0.4562 -0.4562 1.2902 1.2902 1.2903 1.2903 3.8550 3.8550 4.0022 4.0022 4.0022 4.0022 5.8569 5.8569 7.7844 7.7844 7.7855 7.7855 k = 0.3333 0.5774 0.1907 ( 15198 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.9777 -0.9777 -0.8169 -0.8169 -0.8133 -0.8133 -0.5008 -0.5008 1.2816 1.2816 1.2817 1.2817 3.9714 3.9714 4.0296 4.0296 4.0297 4.0297 5.6946 5.6946 7.7127 7.7127 7.7138 7.7138 k = 0.3333 0.5774 0.2044 ( 15174 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.9459 -0.9459 -0.8157 -0.8157 -0.8121 -0.8121 -0.5455 -0.5455 1.2740 1.2740 1.2740 1.2740 4.0545 4.0545 4.0545 4.0545 4.0931 4.0931 5.5341 5.5341 7.6504 7.6504 7.6515 7.6515 k = 0.3333 0.5774 0.2180 ( 15180 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.9122 -0.9122 -0.8147 -0.8147 -0.8111 -0.8111 -0.5900 -0.5900 1.2675 1.2675 1.2676 1.2676 4.0760 4.0760 4.0760 4.0760 4.2198 4.2198 5.3757 5.3757 7.5984 7.5984 7.5995 7.5995 k = 0.3333 0.5774 0.2316 ( 15195 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.8768 -0.8768 -0.8139 -0.8139 -0.8102 -0.8102 -0.6340 -0.6340 1.2623 1.2623 1.2624 1.2624 4.0934 4.0934 4.0934 4.0934 4.3510 4.3510 5.2197 5.2197 7.5572 7.5572 7.5582 7.5582 k = 0.3333 0.5774 0.2452 ( 15213 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.8397 -0.8397 -0.8132 -0.8132 -0.8096 -0.8096 -0.6774 -0.6774 1.2586 1.2586 1.2586 1.2586 4.1063 4.1063 4.1064 4.1064 4.4865 4.4865 5.0665 5.0665 7.5273 7.5273 7.5284 7.5284 k = 0.3333 0.5774 0.2589 ( 15222 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.8129 -0.8129 -0.8092 -0.8092 -0.8011 -0.8011 -0.7197 -0.7197 1.2563 1.2563 1.2563 1.2563 4.1143 4.1143 4.1143 4.1143 4.6261 4.6261 4.9164 4.9164 7.5092 7.5092 7.5103 7.5103 k = 0.3333 0.5774 0.2725 ( 15210 PWs) bands (ev): -41.3573 -41.3573 -41.3573 -41.3573 -41.3419 -41.3419 -41.3419 -41.3419 -0.8128 -0.8128 -0.8091 -0.8091 -0.7629 -0.7629 -0.7593 -0.7593 1.2555 1.2555 1.2556 1.2556 4.1169 4.1169 4.1170 4.1170 4.7691 4.7691 4.7698 4.7698 7.5032 7.5032 7.5042 7.5042 Writing output data file LiAl.save init_run : 0.28s CPU 0.38s WALL ( 1 calls) electrons : 209.03s CPU 211.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 209.03s CPU 211.27s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.24s WALL ( 303 calls) cegterg : 174.52s CPU 175.87s WALL ( 431 calls) Called by sum_band: Called by *egterg: h_psi : 137.13s CPU 138.11s WALL ( 7088 calls) s_psi : 11.86s CPU 11.89s WALL ( 7088 calls) g_psi : 0.50s CPU 0.50s WALL ( 6354 calls) cdiaghg : 26.21s CPU 26.47s WALL ( 6657 calls) cegterg:over : 7.62s CPU 7.83s WALL ( 6354 calls) cegterg:upda : 9.57s CPU 9.66s WALL ( 6354 calls) cegterg:last : 4.07s CPU 4.16s WALL ( 1178 calls) cdiaghg:chol : 1.62s CPU 1.63s WALL ( 6657 calls) cdiaghg:inve : 0.76s CPU 0.69s WALL ( 6657 calls) cdiaghg:para : 1.53s CPU 1.57s WALL ( 13314 calls) Called by h_psi: h_psi:vloc : 116.70s CPU 117.76s WALL ( 7088 calls) h_psi:vnl : 19.89s CPU 19.86s WALL ( 7088 calls) add_vuspsi : 10.30s CPU 10.06s WALL ( 7088 calls) General routines calbec : 9.56s CPU 9.78s WALL ( 7088 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 110.66s CPU 111.63s WALL ( 507532 calls) davcio : 0.29s CPU 0.41s WALL ( 606 calls) Parallel routines fft_scatter : 32.96s CPU 33.05s WALL ( 507547 calls) PWSCF : 3m51.85s CPU 4m 4.25s WALL This run was terminated on: 19:32: 3 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=