Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:12: 6 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: ./SrLiH3.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 47 47 13 1489 1489 227 Max 48 48 14 1494 1494 234 Sum 1725 1725 497 53715 53715 8289 bravais-lattice index = 14 lattice parameter (alat) = 7.2433 a.u. unit-cell volume = 380.0257 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.243320 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) Sr 10.00 87.62000 Sr( 1.00) 48 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 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 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0121951 -0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0243902 -0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0365854 -0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0487805 -0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0609756 -0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.0731707 -0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.0853658 -0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.0975610 -0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1097561 -0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1219512 -0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1341463 -0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.1463415 -0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.1585366 -0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.1707317 -0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.1829268 -0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.1951219 -0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.2073171 -0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.2195122 -0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.2317073 -0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.2439024 -0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.2560976 -0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.2682927 -0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.2804878 -0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.2926829 -0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.3048781 -0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.3170732 -0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.3292683 -0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.3414634 -0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.3536585 -0.0000000), wk = 0.0031646 k( 31) = ( 0.0000000 0.3658537 -0.0000000), wk = 0.0031646 k( 32) = ( 0.0000000 0.3780488 -0.0000000), wk = 0.0031646 k( 33) = ( 0.0000000 0.3902439 -0.0000000), wk = 0.0031646 k( 34) = ( 0.0000000 0.4024390 -0.0000000), wk = 0.0031646 k( 35) = ( 0.0000000 0.4146341 -0.0000000), wk = 0.0031646 k( 36) = ( 0.0000000 0.4268293 -0.0000000), wk = 0.0031646 k( 37) = ( 0.0000000 0.4390244 -0.0000000), wk = 0.0031646 k( 38) = ( 0.0000000 0.4512195 -0.0000000), wk = 0.0031646 k( 39) = ( 0.0000000 0.4634146 -0.0000000), wk = 0.0031646 k( 40) = ( 0.0000000 0.4756098 -0.0000000), wk = 0.0031646 k( 41) = ( 0.0000000 0.4878049 -0.0000000), wk = 0.0031646 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 44) = ( 0.0121951 0.5000000 -0.0000000), wk = 0.0031646 k( 45) = ( 0.0243902 0.5000000 -0.0000000), wk = 0.0031646 k( 46) = ( 0.0365854 0.5000000 -0.0000000), wk = 0.0031646 k( 47) = ( 0.0487805 0.5000000 -0.0000000), wk = 0.0031646 k( 48) = ( 0.0609756 0.5000000 -0.0000000), wk = 0.0031646 k( 49) = ( 0.0731707 0.5000000 -0.0000000), wk = 0.0031646 k( 50) = ( 0.0853658 0.5000000 -0.0000000), wk = 0.0031646 k( 51) = ( 0.0975610 0.5000000 -0.0000000), wk = 0.0031646 k( 52) = ( 0.1097561 0.5000000 -0.0000000), wk = 0.0031646 k( 53) = ( 0.1219512 0.5000000 -0.0000000), wk = 0.0031646 k( 54) = ( 0.1341463 0.5000000 -0.0000000), wk = 0.0031646 k( 55) = ( 0.1463415 0.5000000 -0.0000000), wk = 0.0031646 k( 56) = ( 0.1585366 0.5000000 -0.0000000), wk = 0.0031646 k( 57) = ( 0.1707317 0.5000000 -0.0000000), wk = 0.0031646 k( 58) = ( 0.1829268 0.5000000 -0.0000000), wk = 0.0031646 k( 59) = ( 0.1951219 0.5000000 -0.0000000), wk = 0.0031646 k( 60) = ( 0.2073171 0.5000000 -0.0000000), wk = 0.0031646 k( 61) = ( 0.2195122 0.5000000 -0.0000000), wk = 0.0031646 k( 62) = ( 0.2317073 0.5000000 -0.0000000), wk = 0.0031646 k( 63) = ( 0.2439024 0.5000000 -0.0000000), wk = 0.0031646 k( 64) = ( 0.2560976 0.5000000 -0.0000000), wk = 0.0031646 k( 65) = ( 0.2682927 0.5000000 -0.0000000), wk = 0.0031646 k( 66) = ( 0.2804878 0.5000000 -0.0000000), wk = 0.0031646 k( 67) = ( 0.2926829 0.5000000 -0.0000000), wk = 0.0031646 k( 68) = ( 0.3048781 0.5000000 -0.0000000), wk = 0.0031646 k( 69) = ( 0.3170732 0.5000000 -0.0000000), wk = 0.0031646 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3414634 0.5000000 -0.0000000), wk = 0.0031646 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3658537 0.5000000 -0.0000000), wk = 0.0031646 k( 74) = ( 0.3780488 0.5000000 -0.0000000), wk = 0.0031646 k( 75) = ( 0.3902439 0.5000000 -0.0000000), wk = 0.0031646 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031646 k( 77) = ( 0.4146341 0.5000000 -0.0000000), wk = 0.0031646 k( 78) = ( 0.4268293 0.5000000 -0.0000000), wk = 0.0031646 k( 79) = ( 0.4390244 0.5000000 -0.0000000), wk = 0.0031646 k( 80) = ( 0.4512195 0.5000000 -0.0000000), wk = 0.0031646 k( 81) = ( 0.4634146 0.5000000 -0.0000000), wk = 0.0031646 k( 82) = ( 0.4756098 0.5000000 -0.0000000), wk = 0.0031646 k( 83) = ( 0.4878049 0.5000000 -0.0000000), wk = 0.0031646 k( 84) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 85) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 86) = ( 0.4913793 0.4913793 -0.0000000), wk = 0.0031646 k( 87) = ( 0.4827586 0.4827586 -0.0000000), wk = 0.0031646 k( 88) = ( 0.4741379 0.4741379 -0.0000000), wk = 0.0031646 k( 89) = ( 0.4655172 0.4655172 -0.0000000), wk = 0.0031646 k( 90) = ( 0.4568966 0.4568965 -0.0000000), wk = 0.0031646 k( 91) = ( 0.4482759 0.4482759 -0.0000000), wk = 0.0031646 k( 92) = ( 0.4396552 0.4396552 -0.0000000), wk = 0.0031646 k( 93) = ( 0.4310345 0.4310345 -0.0000000), wk = 0.0031646 k( 94) = ( 0.4224138 0.4224138 -0.0000000), wk = 0.0031646 k( 95) = ( 0.4137931 0.4137931 -0.0000000), wk = 0.0031646 k( 96) = ( 0.4051724 0.4051724 -0.0000000), wk = 0.0031646 k( 97) = ( 0.3965517 0.3965517 -0.0000000), wk = 0.0031646 k( 98) = ( 0.3879310 0.3879310 -0.0000000), wk = 0.0031646 k( 99) = ( 0.3793103 0.3793103 -0.0000000), wk = 0.0031646 k( 100) = ( 0.3706897 0.3706897 -0.0000000), wk = 0.0031646 k( 101) = ( 0.3620690 0.3620690 -0.0000000), wk = 0.0031646 k( 102) = ( 0.3534483 0.3534483 -0.0000000), wk = 0.0031646 k( 103) = ( 0.3448276 0.3448276 -0.0000000), wk = 0.0031646 k( 104) = ( 0.3362069 0.3362069 -0.0000000), wk = 0.0031646 k( 105) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0031646 k( 106) = ( 0.3189655 0.3189655 -0.0000000), wk = 0.0031646 k( 107) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0031646 k( 108) = ( 0.3017241 0.3017241 -0.0000000), wk = 0.0031646 k( 109) = ( 0.2931034 0.2931034 -0.0000000), wk = 0.0031646 k( 110) = ( 0.2844828 0.2844828 -0.0000000), wk = 0.0031646 k( 111) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0031646 k( 112) = ( 0.2672414 0.2672414 -0.0000000), wk = 0.0031646 k( 113) = ( 0.2586207 0.2586207 -0.0000000), wk = 0.0031646 k( 114) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0031646 k( 115) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0031646 k( 116) = ( 0.2327586 0.2327586 -0.0000000), wk = 0.0031646 k( 117) = ( 0.2241379 0.2241379 -0.0000000), wk = 0.0031646 k( 118) = ( 0.2155172 0.2155172 -0.0000000), wk = 0.0031646 k( 119) = ( 0.2068966 0.2068965 -0.0000000), wk = 0.0031646 k( 120) = ( 0.1982759 0.1982759 -0.0000000), wk = 0.0031646 k( 121) = ( 0.1896552 0.1896552 -0.0000000), wk = 0.0031646 k( 122) = ( 0.1810345 0.1810345 -0.0000000), wk = 0.0031646 k( 123) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0031646 k( 124) = ( 0.1637931 0.1637931 -0.0000000), wk = 0.0031646 k( 125) = ( 0.1551724 0.1551724 -0.0000000), wk = 0.0031646 k( 126) = ( 0.1465517 0.1465517 -0.0000000), wk = 0.0031646 k( 127) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0031646 k( 128) = ( 0.1293103 0.1293103 -0.0000000), wk = 0.0031646 k( 129) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0031646 k( 130) = ( 0.1120690 0.1120690 -0.0000000), wk = 0.0031646 k( 131) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0031646 k( 132) = ( 0.0948276 0.0948276 -0.0000000), wk = 0.0031646 k( 133) = ( 0.0862069 0.0862069 -0.0000000), wk = 0.0031646 k( 134) = ( 0.0775862 0.0775862 -0.0000000), wk = 0.0031646 k( 135) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0031646 k( 136) = ( 0.0603448 0.0603448 -0.0000000), wk = 0.0031646 k( 137) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0031646 k( 138) = ( 0.0431035 0.0431034 -0.0000000), wk = 0.0031646 k( 139) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0031646 k( 140) = ( 0.0258621 0.0258621 -0.0000000), wk = 0.0031646 k( 141) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0031646 k( 142) = ( 0.0086207 0.0086207 -0.0000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0031646 k( 146) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0031646 k( 147) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0031646 k( 148) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0031646 k( 149) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0031646 k( 150) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0031646 k( 151) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0031646 k( 152) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0031646 k( 153) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0031646 k( 154) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0031646 k( 155) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0031646 k( 156) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0031646 k( 157) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0031646 k( 158) = ( 0.0985916 0.0985915 0.0985915), wk = 0.0031646 k( 159) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0031646 k( 160) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0031646 k( 161) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0031646 k( 162) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0031646 k( 163) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0031646 k( 164) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0031646 k( 165) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0031646 k( 166) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0031646 k( 167) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0031646 k( 168) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0031646 k( 169) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0031646 k( 170) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0031646 k( 171) = ( 0.1901409 0.1901408 0.1901408), wk = 0.0031646 k( 172) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0031646 k( 173) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0031646 k( 174) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0031646 k( 175) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0031646 k( 176) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0031646 k( 177) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0031646 k( 178) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0031646 k( 179) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0031646 k( 180) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0031646 k( 181) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0031646 k( 182) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0031646 k( 183) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0031646 k( 184) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0031646 k( 185) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0031646 k( 186) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0031646 k( 187) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0031646 k( 188) = ( 0.3098592 0.3098591 0.3098591), wk = 0.0031646 k( 189) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0031646 k( 190) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0031646 k( 191) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0031646 k( 192) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0031646 k( 193) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0031646 k( 194) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0031646 k( 195) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0031646 k( 196) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0031646 k( 197) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0031646 k( 198) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0031646 k( 199) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0031646 k( 200) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0031646 k( 201) = ( 0.4014085 0.4014084 0.4014084), wk = 0.0031646 k( 202) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0031646 k( 203) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0031646 k( 204) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0031646 k( 205) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0031646 k( 206) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0031646 k( 207) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0031646 k( 208) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0031646 k( 209) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0031646 k( 210) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0031646 k( 211) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0031646 k( 212) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0031646 k( 213) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0031646 k( 214) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0031646 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 217) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031646 k( 218) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031646 k( 219) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031646 k( 220) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031646 k( 221) = ( 0.4568966 0.5000000 0.4568965), wk = 0.0031646 k( 222) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031646 k( 223) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031646 k( 224) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031646 k( 225) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031646 k( 226) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031646 k( 227) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031646 k( 228) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031646 k( 229) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031646 k( 230) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031646 k( 231) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031646 k( 232) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031646 k( 233) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031646 k( 234) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031646 k( 235) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031646 k( 236) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031646 k( 237) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031646 k( 238) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031646 k( 239) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031646 k( 240) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031646 k( 241) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031646 k( 242) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031646 k( 243) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031646 k( 244) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031646 k( 245) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031646 k( 246) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031646 k( 247) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031646 k( 248) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031646 k( 249) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031646 k( 250) = ( 0.2068966 0.5000000 0.2068965), wk = 0.0031646 k( 251) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031646 k( 252) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031646 k( 253) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031646 k( 254) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031646 k( 255) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031646 k( 256) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031646 k( 257) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031646 k( 258) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031646 k( 259) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031646 k( 260) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031646 k( 261) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031646 k( 262) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031646 k( 263) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031646 k( 264) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031646 k( 265) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031646 k( 266) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031646 k( 267) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031646 k( 268) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031646 k( 269) = ( 0.0431035 0.5000000 0.0431034), wk = 0.0031646 k( 270) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031646 k( 271) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031646 k( 272) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031646 k( 273) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.3048780), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0121951 0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0243902 0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0365854 0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0487805 0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0609756 0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.0731707 0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.0853658 0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.0975610 0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1097561 0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1219512 0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1341463 0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.1463415 0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.1585366 0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.1707317 0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.1829268 0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.1951219 0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.2073171 0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.2195122 0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.2317073 0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.2439024 0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.2560976 0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.2682927 0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.2804878 0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.2926829 0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.3048781 0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.3170732 0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.3292683 0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.3414634 0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.3536585 0.0000000), wk = 0.0031646 k( 31) = ( 0.0000000 0.3658537 0.0000000), wk = 0.0031646 k( 32) = ( 0.0000000 0.3780488 0.0000000), wk = 0.0031646 k( 33) = ( 0.0000000 0.3902439 0.0000000), wk = 0.0031646 k( 34) = ( 0.0000000 0.4024390 0.0000000), wk = 0.0031646 k( 35) = ( 0.0000000 0.4146341 0.0000000), wk = 0.0031646 k( 36) = ( 0.0000000 0.4268293 0.0000000), wk = 0.0031646 k( 37) = ( 0.0000000 0.4390244 0.0000000), wk = 0.0031646 k( 38) = ( 0.0000000 0.4512195 0.0000000), wk = 0.0031646 k( 39) = ( 0.0000000 0.4634146 0.0000000), wk = 0.0031646 k( 40) = ( 0.0000000 0.4756098 0.0000000), wk = 0.0031646 k( 41) = ( 0.0000000 0.4878049 0.0000000), wk = 0.0031646 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 44) = ( 0.0121951 0.5000000 0.0000000), wk = 0.0031646 k( 45) = ( 0.0243902 0.5000000 0.0000000), wk = 0.0031646 k( 46) = ( 0.0365854 0.5000000 0.0000000), wk = 0.0031646 k( 47) = ( 0.0487805 0.5000000 0.0000000), wk = 0.0031646 k( 48) = ( 0.0609756 0.5000000 0.0000000), wk = 0.0031646 k( 49) = ( 0.0731707 0.5000000 0.0000000), wk = 0.0031646 k( 50) = ( 0.0853658 0.5000000 0.0000000), wk = 0.0031646 k( 51) = ( 0.0975610 0.5000000 0.0000000), wk = 0.0031646 k( 52) = ( 0.1097561 0.5000000 0.0000000), wk = 0.0031646 k( 53) = ( 0.1219512 0.5000000 0.0000000), wk = 0.0031646 k( 54) = ( 0.1341463 0.5000000 0.0000000), wk = 0.0031646 k( 55) = ( 0.1463415 0.5000000 0.0000000), wk = 0.0031646 k( 56) = ( 0.1585366 0.5000000 0.0000000), wk = 0.0031646 k( 57) = ( 0.1707317 0.5000000 0.0000000), wk = 0.0031646 k( 58) = ( 0.1829268 0.5000000 0.0000000), wk = 0.0031646 k( 59) = ( 0.1951219 0.5000000 0.0000000), wk = 0.0031646 k( 60) = ( 0.2073171 0.5000000 0.0000000), wk = 0.0031646 k( 61) = ( 0.2195122 0.5000000 0.0000000), wk = 0.0031646 k( 62) = ( 0.2317073 0.5000000 0.0000000), wk = 0.0031646 k( 63) = ( 0.2439024 0.5000000 0.0000000), wk = 0.0031646 k( 64) = ( 0.2560976 0.5000000 0.0000000), wk = 0.0031646 k( 65) = ( 0.2682927 0.5000000 0.0000000), wk = 0.0031646 k( 66) = ( 0.2804878 0.5000000 0.0000000), wk = 0.0031646 k( 67) = ( 0.2926829 0.5000000 0.0000000), wk = 0.0031646 k( 68) = ( 0.3048781 0.5000000 0.0000000), wk = 0.0031646 k( 69) = ( 0.3170732 0.5000000 0.0000000), wk = 0.0031646 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3414634 0.5000000 0.0000000), wk = 0.0031646 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3658537 0.5000000 0.0000000), wk = 0.0031646 k( 74) = ( 0.3780488 0.5000000 0.0000000), wk = 0.0031646 k( 75) = ( 0.3902439 0.5000000 0.0000000), wk = 0.0031646 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031646 k( 77) = ( 0.4146341 0.5000000 0.0000000), wk = 0.0031646 k( 78) = ( 0.4268293 0.5000000 0.0000000), wk = 0.0031646 k( 79) = ( 0.4390244 0.5000000 0.0000000), wk = 0.0031646 k( 80) = ( 0.4512195 0.5000000 0.0000000), wk = 0.0031646 k( 81) = ( 0.4634146 0.5000000 0.0000000), wk = 0.0031646 k( 82) = ( 0.4756098 0.5000000 0.0000000), wk = 0.0031646 k( 83) = ( 0.4878049 0.5000000 0.0000000), wk = 0.0031646 k( 84) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 85) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 86) = ( 0.4913793 0.4913793 0.0000000), wk = 0.0031646 k( 87) = ( 0.4827586 0.4827586 0.0000000), wk = 0.0031646 k( 88) = ( 0.4741379 0.4741379 0.0000000), wk = 0.0031646 k( 89) = ( 0.4655172 0.4655172 0.0000000), wk = 0.0031646 k( 90) = ( 0.4568966 0.4568966 0.0000000), wk = 0.0031646 k( 91) = ( 0.4482759 0.4482759 0.0000000), wk = 0.0031646 k( 92) = ( 0.4396552 0.4396552 0.0000000), wk = 0.0031646 k( 93) = ( 0.4310345 0.4310345 0.0000000), wk = 0.0031646 k( 94) = ( 0.4224138 0.4224138 0.0000000), wk = 0.0031646 k( 95) = ( 0.4137931 0.4137931 0.0000000), wk = 0.0031646 k( 96) = ( 0.4051724 0.4051724 0.0000000), wk = 0.0031646 k( 97) = ( 0.3965517 0.3965517 0.0000000), wk = 0.0031646 k( 98) = ( 0.3879310 0.3879310 0.0000000), wk = 0.0031646 k( 99) = ( 0.3793103 0.3793103 0.0000000), wk = 0.0031646 k( 100) = ( 0.3706897 0.3706897 0.0000000), wk = 0.0031646 k( 101) = ( 0.3620690 0.3620690 0.0000000), wk = 0.0031646 k( 102) = ( 0.3534483 0.3534483 0.0000000), wk = 0.0031646 k( 103) = ( 0.3448276 0.3448276 0.0000000), wk = 0.0031646 k( 104) = ( 0.3362069 0.3362069 0.0000000), wk = 0.0031646 k( 105) = ( 0.3275862 0.3275862 0.0000000), wk = 0.0031646 k( 106) = ( 0.3189655 0.3189655 0.0000000), wk = 0.0031646 k( 107) = ( 0.3103448 0.3103448 0.0000000), wk = 0.0031646 k( 108) = ( 0.3017241 0.3017241 0.0000000), wk = 0.0031646 k( 109) = ( 0.2931034 0.2931034 0.0000000), wk = 0.0031646 k( 110) = ( 0.2844828 0.2844828 0.0000000), wk = 0.0031646 k( 111) = ( 0.2758621 0.2758621 0.0000000), wk = 0.0031646 k( 112) = ( 0.2672414 0.2672414 0.0000000), wk = 0.0031646 k( 113) = ( 0.2586207 0.2586207 0.0000000), wk = 0.0031646 k( 114) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0031646 k( 115) = ( 0.2413793 0.2413793 0.0000000), wk = 0.0031646 k( 116) = ( 0.2327586 0.2327586 0.0000000), wk = 0.0031646 k( 117) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0031646 k( 118) = ( 0.2155172 0.2155172 0.0000000), wk = 0.0031646 k( 119) = ( 0.2068966 0.2068966 0.0000000), wk = 0.0031646 k( 120) = ( 0.1982759 0.1982759 0.0000000), wk = 0.0031646 k( 121) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0031646 k( 122) = ( 0.1810345 0.1810345 0.0000000), wk = 0.0031646 k( 123) = ( 0.1724138 0.1724138 0.0000000), wk = 0.0031646 k( 124) = ( 0.1637931 0.1637931 0.0000000), wk = 0.0031646 k( 125) = ( 0.1551724 0.1551724 0.0000000), wk = 0.0031646 k( 126) = ( 0.1465517 0.1465517 0.0000000), wk = 0.0031646 k( 127) = ( 0.1379310 0.1379310 0.0000000), wk = 0.0031646 k( 128) = ( 0.1293103 0.1293103 0.0000000), wk = 0.0031646 k( 129) = ( 0.1206897 0.1206897 0.0000000), wk = 0.0031646 k( 130) = ( 0.1120690 0.1120690 0.0000000), wk = 0.0031646 k( 131) = ( 0.1034483 0.1034483 0.0000000), wk = 0.0031646 k( 132) = ( 0.0948276 0.0948276 0.0000000), wk = 0.0031646 k( 133) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0031646 k( 134) = ( 0.0775862 0.0775862 0.0000000), wk = 0.0031646 k( 135) = ( 0.0689655 0.0689655 0.0000000), wk = 0.0031646 k( 136) = ( 0.0603448 0.0603448 0.0000000), wk = 0.0031646 k( 137) = ( 0.0517241 0.0517241 0.0000000), wk = 0.0031646 k( 138) = ( 0.0431035 0.0431035 0.0000000), wk = 0.0031646 k( 139) = ( 0.0344828 0.0344828 0.0000000), wk = 0.0031646 k( 140) = ( 0.0258621 0.0258621 0.0000000), wk = 0.0031646 k( 141) = ( 0.0172414 0.0172414 0.0000000), wk = 0.0031646 k( 142) = ( 0.0086207 0.0086207 0.0000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0031646 k( 146) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0031646 k( 147) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0031646 k( 148) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0031646 k( 149) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0031646 k( 150) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0031646 k( 151) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0031646 k( 152) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0031646 k( 153) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0031646 k( 154) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0031646 k( 155) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0031646 k( 156) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0031646 k( 157) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0031646 k( 158) = ( 0.0985916 0.0985916 0.0985916), wk = 0.0031646 k( 159) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0031646 k( 160) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0031646 k( 161) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0031646 k( 162) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0031646 k( 163) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0031646 k( 164) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0031646 k( 165) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0031646 k( 166) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0031646 k( 167) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0031646 k( 168) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0031646 k( 169) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0031646 k( 170) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0031646 k( 171) = ( 0.1901409 0.1901409 0.1901409), wk = 0.0031646 k( 172) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0031646 k( 173) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0031646 k( 174) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0031646 k( 175) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0031646 k( 176) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0031646 k( 177) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0031646 k( 178) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0031646 k( 179) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0031646 k( 180) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0031646 k( 181) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0031646 k( 182) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0031646 k( 183) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0031646 k( 184) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0031646 k( 185) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0031646 k( 186) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0031646 k( 187) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0031646 k( 188) = ( 0.3098592 0.3098592 0.3098592), wk = 0.0031646 k( 189) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0031646 k( 190) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0031646 k( 191) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0031646 k( 192) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0031646 k( 193) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0031646 k( 194) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0031646 k( 195) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0031646 k( 196) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0031646 k( 197) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0031646 k( 198) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0031646 k( 199) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0031646 k( 200) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0031646 k( 201) = ( 0.4014085 0.4014085 0.4014085), wk = 0.0031646 k( 202) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0031646 k( 203) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0031646 k( 204) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0031646 k( 205) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0031646 k( 206) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0031646 k( 207) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0031646 k( 208) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0031646 k( 209) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0031646 k( 210) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0031646 k( 211) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0031646 k( 212) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0031646 k( 213) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0031646 k( 214) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0031646 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 217) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031646 k( 218) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031646 k( 219) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031646 k( 220) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031646 k( 221) = ( 0.4568966 0.5000000 0.4568966), wk = 0.0031646 k( 222) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031646 k( 223) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031646 k( 224) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031646 k( 225) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031646 k( 226) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031646 k( 227) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031646 k( 228) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031646 k( 229) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031646 k( 230) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031646 k( 231) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031646 k( 232) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031646 k( 233) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031646 k( 234) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031646 k( 235) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031646 k( 236) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031646 k( 237) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031646 k( 238) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031646 k( 239) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031646 k( 240) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031646 k( 241) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031646 k( 242) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031646 k( 243) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031646 k( 244) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031646 k( 245) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031646 k( 246) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031646 k( 247) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031646 k( 248) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031646 k( 249) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031646 k( 250) = ( 0.2068966 0.5000000 0.2068966), wk = 0.0031646 k( 251) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031646 k( 252) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031646 k( 253) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031646 k( 254) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031646 k( 255) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031646 k( 256) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031646 k( 257) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031646 k( 258) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031646 k( 259) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031646 k( 260) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031646 k( 261) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031646 k( 262) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031646 k( 263) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031646 k( 264) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031646 k( 265) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031646 k( 266) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031646 k( 267) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031646 k( 268) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031646 k( 269) = ( 0.0431035 0.5000000 0.0431035), wk = 0.0031646 k( 270) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031646 k( 271) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031646 k( 272) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031646 k( 273) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.3048781), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 Dense grid: 53715 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 388, 24) NL pseudopotentials 0.16 Mb ( 194, 54) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1494) G-vector shells 0.00 Mb ( 357) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 388, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 54, 2, 24) The potential is recalculated from file : ./SrLiH3.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.2 secs Computing kpt #: 9 total cpu time spent up to now is 3.4 secs Computing kpt #: 10 total cpu time spent up to now is 3.6 secs Computing kpt #: 11 total cpu time spent up to now is 3.7 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.1 secs Computing kpt #: 14 total cpu time spent up to now is 4.3 secs Computing kpt #: 15 total cpu time spent up to now is 4.4 secs Computing kpt #: 16 total cpu time spent up to now is 4.6 secs Computing kpt #: 17 total cpu time spent up to now is 4.8 secs Computing kpt #: 18 total cpu time spent up to now is 5.0 secs Computing kpt #: 19 total cpu time spent up to now is 5.1 secs Computing kpt #: 20 total cpu time spent up to now is 5.3 secs Computing kpt #: 21 total cpu time spent up to now is 5.5 secs Computing kpt #: 22 total cpu time spent up to now is 5.6 secs Computing kpt #: 23 total cpu time spent up to now is 5.8 secs Computing kpt #: 24 total cpu time spent up to now is 6.0 secs Computing kpt #: 25 total cpu time spent up to now is 6.1 secs Computing kpt #: 26 total cpu time spent up to now is 6.3 secs Computing kpt #: 27 total cpu time spent up to now is 6.4 secs Computing kpt #: 28 total cpu time spent up to now is 6.6 secs Computing kpt #: 29 total cpu time spent up to now is 6.8 secs Computing kpt #: 30 total cpu time spent up to now is 6.9 secs Computing kpt #: 31 total cpu time spent up to now is 7.1 secs Computing kpt #: 32 total cpu time spent up to now is 7.2 secs Computing kpt #: 33 total cpu time spent up to now is 7.4 secs Computing kpt #: 34 total cpu time spent up to now is 7.6 secs Computing kpt #: 35 total cpu time spent up to now is 7.7 secs Computing kpt #: 36 total cpu time spent up to now is 7.9 secs Computing kpt #: 37 total cpu time spent up to now is 8.0 secs Computing kpt #: 38 total cpu time spent up to now is 8.2 secs Computing kpt #: 39 total cpu time spent up to now is 8.3 secs Computing kpt #: 40 total cpu time spent up to now is 8.5 secs Computing kpt #: 41 total cpu time spent up to now is 8.7 secs Computing kpt #: 42 total cpu time spent up to now is 8.8 secs Computing kpt #: 43 total cpu time spent up to now is 9.0 secs Computing kpt #: 44 total cpu time spent up to now is 9.1 secs Computing kpt #: 45 total cpu time spent up to now is 9.3 secs Computing kpt #: 46 total cpu time spent up to now is 9.5 secs Computing kpt #: 47 total cpu time spent up to now is 9.6 secs Computing kpt #: 48 total cpu time spent up to now is 9.8 secs Computing kpt #: 49 total cpu time spent up to now is 9.9 secs Computing kpt #: 50 total cpu time spent up to now is 10.1 secs Computing kpt #: 51 total cpu time spent up to now is 10.3 secs Computing kpt #: 52 total cpu time spent up to now is 10.4 secs Computing kpt #: 53 total cpu time spent up to now is 10.6 secs Computing kpt #: 54 total cpu time spent up to now is 10.7 secs Computing kpt #: 55 total cpu time spent up to now is 10.9 secs Computing kpt #: 56 total cpu time spent up to now is 11.1 secs Computing kpt #: 57 total cpu time spent up to now is 11.2 secs Computing kpt #: 58 total cpu time spent up to now is 11.4 secs Computing kpt #: 59 total cpu time spent up to now is 11.6 secs Computing kpt #: 60 total cpu time spent up to now is 11.8 secs Computing kpt #: 61 total cpu time spent up to now is 12.0 secs Computing kpt #: 62 total cpu time spent up to now is 12.2 secs Computing kpt #: 63 total cpu time spent up to now is 12.4 secs Computing kpt #: 64 total cpu time spent up to now is 12.6 secs Computing kpt #: 65 total cpu time spent up to now is 12.9 secs Computing kpt #: 66 total cpu time spent up to now is 13.1 secs Computing kpt #: 67 total cpu time spent up to now is 13.3 secs Computing kpt #: 68 total cpu time spent up to now is 13.5 secs Computing kpt #: 69 total cpu time spent up to now is 13.6 secs Computing kpt #: 70 total cpu time spent up to now is 13.8 secs Computing kpt #: 71 total cpu time spent up to now is 14.0 secs Computing kpt #: 72 total cpu time spent up to now is 14.2 secs Computing kpt #: 73 total cpu time spent up to now is 14.4 secs Computing kpt #: 74 total cpu time spent up to now is 14.5 secs Computing kpt #: 75 total cpu time spent up to now is 14.7 secs Computing kpt #: 76 total cpu time spent up to now is 14.9 secs Computing kpt #: 77 total cpu time spent up to now is 15.1 secs Computing kpt #: 78 total cpu time spent up to now is 15.3 secs Computing kpt #: 79 total cpu time spent up to now is 15.5 secs Computing kpt #: 80 total cpu time spent up to now is 15.7 secs Computing kpt #: 81 total cpu time spent up to now is 15.9 secs Computing kpt #: 82 total cpu time spent up to now is 16.1 secs Computing kpt #: 83 total cpu time spent up to now is 16.3 secs Computing kpt #: 84 total cpu time spent up to now is 16.6 secs Computing kpt #: 85 total cpu time spent up to now is 16.8 secs Computing kpt #: 86 total cpu time spent up to now is 17.0 secs Computing kpt #: 87 total cpu time spent up to now is 17.3 secs Computing kpt #: 88 total cpu time spent up to now is 17.5 secs Computing kpt #: 89 total cpu time spent up to now is 17.7 secs Computing kpt #: 90 total cpu time spent up to now is 17.9 secs Computing kpt #: 91 total cpu time spent up to now is 18.1 secs Computing kpt #: 92 total cpu time spent up to now is 18.3 secs Computing kpt #: 93 total cpu time spent up to now is 18.5 secs Computing kpt #: 94 total cpu time spent up to now is 18.7 secs Computing kpt #: 95 total cpu time spent up to now is 18.9 secs Computing kpt #: 96 total cpu time spent up to now is 19.1 secs Computing kpt #: 97 total cpu time spent up to now is 19.3 secs Computing kpt #: 98 total cpu time spent up to now is 19.5 secs Computing kpt #: 99 total cpu time spent up to now is 19.6 secs Computing kpt #: 100 total cpu time spent up to now is 19.8 secs Computing kpt #: 101 total cpu time spent up to now is 20.0 secs Computing kpt #: 102 total cpu time spent up to now is 20.2 secs Computing kpt #: 103 total cpu time spent up to now is 20.4 secs Computing kpt #: 104 total cpu time spent up to now is 20.6 secs Computing kpt #: 105 total cpu time spent up to now is 20.7 secs Computing kpt #: 106 total cpu time spent up to now is 20.9 secs Computing kpt #: 107 total cpu time spent up to now is 21.1 secs Computing kpt #: 108 total cpu time spent up to now is 21.3 secs Computing kpt #: 109 total cpu time spent up to now is 21.5 secs Computing kpt #: 110 total cpu time spent up to now is 21.7 secs Computing kpt #: 111 total cpu time spent up to now is 21.8 secs Computing kpt #: 112 total cpu time spent up to now is 22.0 secs Computing kpt #: 113 total cpu time spent up to now is 22.2 secs Computing kpt #: 114 total cpu time spent up to now is 22.4 secs Computing kpt #: 115 total cpu time spent up to now is 22.6 secs Computing kpt #: 116 total cpu time spent up to now is 22.8 secs Computing kpt #: 117 total cpu time spent up to now is 23.0 secs Computing kpt #: 118 total cpu time spent up to now is 23.2 secs Computing kpt #: 119 total cpu time spent up to now is 23.4 secs Computing kpt #: 120 total cpu time spent up to now is 23.6 secs Computing kpt #: 121 total cpu time spent up to now is 23.8 secs Computing kpt #: 122 total cpu time spent up to now is 24.0 secs Computing kpt #: 123 total cpu time spent up to now is 24.2 secs Computing kpt #: 124 total cpu time spent up to now is 24.5 secs Computing kpt #: 125 total cpu time spent up to now is 24.7 secs Computing kpt #: 126 total cpu time spent up to now is 24.9 secs Computing kpt #: 127 total cpu time spent up to now is 25.2 secs Computing kpt #: 128 total cpu time spent up to now is 25.4 secs Computing kpt #: 129 total cpu time spent up to now is 25.6 secs Computing kpt #: 130 total cpu time spent up to now is 25.9 secs Computing kpt #: 131 total cpu time spent up to now is 26.1 secs Computing kpt #: 132 total cpu time spent up to now is 26.3 secs Computing kpt #: 133 total cpu time spent up to now is 26.6 secs Computing kpt #: 134 total cpu time spent up to now is 26.8 secs Computing kpt #: 135 total cpu time spent up to now is 27.0 secs Computing kpt #: 136 total cpu time spent up to now is 27.2 secs Computing kpt #: 137 total cpu time spent up to now is 27.4 secs Computing kpt #: 138 total cpu time spent up to now is 27.6 secs Computing kpt #: 139 total cpu time spent up to now is 27.8 secs Computing kpt #: 140 total cpu time spent up to now is 28.0 secs Computing kpt #: 141 total cpu time spent up to now is 28.1 secs Computing kpt #: 142 total cpu time spent up to now is 28.3 secs Computing kpt #: 143 total cpu time spent up to now is 28.4 secs Computing kpt #: 144 total cpu time spent up to now is 28.6 secs Computing kpt #: 145 total cpu time spent up to now is 28.7 secs Computing kpt #: 146 total cpu time spent up to now is 28.9 secs Computing kpt #: 147 total cpu time spent up to now is 29.1 secs Computing kpt #: 148 total cpu time spent up to now is 29.2 secs Computing kpt #: 149 total cpu time spent up to now is 29.4 secs Computing kpt #: 150 total cpu time spent up to now is 29.6 secs Computing kpt #: 151 total cpu time spent up to now is 29.8 secs Computing kpt #: 152 total cpu time spent up to now is 30.0 secs Computing kpt #: 153 total cpu time spent up to now is 30.2 secs Computing kpt #: 154 total cpu time spent up to now is 30.4 secs Computing kpt #: 155 total cpu time spent up to now is 30.6 secs Computing kpt #: 156 total cpu time spent up to now is 30.8 secs Computing kpt #: 157 total cpu time spent up to now is 31.0 secs Computing kpt #: 158 total cpu time spent up to now is 31.2 secs Computing kpt #: 159 total cpu time spent up to now is 31.4 secs Computing kpt #: 160 total cpu time spent up to now is 31.6 secs Computing kpt #: 161 total cpu time spent up to now is 31.8 secs Computing kpt #: 162 total cpu time spent up to now is 32.0 secs Computing kpt #: 163 total cpu time spent up to now is 32.2 secs Computing kpt #: 164 total cpu time spent up to now is 32.4 secs Computing kpt #: 165 total cpu time spent up to now is 32.6 secs Computing kpt #: 166 total cpu time spent up to now is 32.8 secs Computing kpt #: 167 total cpu time spent up to now is 32.9 secs Computing kpt #: 168 total cpu time spent up to now is 33.1 secs Computing kpt #: 169 total cpu time spent up to now is 33.3 secs Computing kpt #: 170 total cpu time spent up to now is 33.5 secs Computing kpt #: 171 total cpu time spent up to now is 33.7 secs Computing kpt #: 172 total cpu time spent up to now is 33.8 secs Computing kpt #: 173 total cpu time spent up to now is 34.0 secs Computing kpt #: 174 total cpu time spent up to now is 34.2 secs Computing kpt #: 175 total cpu time spent up to now is 34.4 secs Computing kpt #: 176 total cpu time spent up to now is 34.5 secs Computing kpt #: 177 total cpu time spent up to now is 34.7 secs Computing kpt #: 178 total cpu time spent up to now is 34.9 secs Computing kpt #: 179 total cpu time spent up to now is 35.1 secs Computing kpt #: 180 total cpu time spent up to now is 35.2 secs Computing kpt #: 181 total cpu time spent up to now is 35.4 secs Computing kpt #: 182 total cpu time spent up to now is 35.5 secs Computing kpt #: 183 total cpu time spent up to now is 35.7 secs Computing kpt #: 184 total cpu time spent up to now is 35.9 secs Computing kpt #: 185 total cpu time spent up to now is 36.0 secs Computing kpt #: 186 total cpu time spent up to now is 36.2 secs Computing kpt #: 187 total cpu time spent up to now is 36.3 secs Computing kpt #: 188 total cpu time spent up to now is 36.5 secs Computing kpt #: 189 total cpu time spent up to now is 36.6 secs Computing kpt #: 190 total cpu time spent up to now is 36.8 secs Computing kpt #: 191 total cpu time spent up to now is 36.9 secs Computing kpt #: 192 total cpu time spent up to now is 37.1 secs Computing kpt #: 193 total cpu time spent up to now is 37.2 secs Computing kpt #: 194 total cpu time spent up to now is 37.4 secs Computing kpt #: 195 total cpu time spent up to now is 37.6 secs Computing kpt #: 196 total cpu time spent up to now is 37.7 secs Computing kpt #: 197 total cpu time spent up to now is 37.9 secs Computing kpt #: 198 total cpu time spent up to now is 38.0 secs Computing kpt #: 199 total cpu time spent up to now is 38.2 secs Computing kpt #: 200 total cpu time spent up to now is 38.3 secs Computing kpt #: 201 total cpu time spent up to now is 38.5 secs Computing kpt #: 202 total cpu time spent up to now is 38.6 secs Computing kpt #: 203 total cpu time spent up to now is 38.8 secs Computing kpt #: 204 total cpu time spent up to now is 38.9 secs Computing kpt #: 205 total cpu time spent up to now is 39.0 secs Computing kpt #: 206 total cpu time spent up to now is 39.2 secs Computing kpt #: 207 total cpu time spent up to now is 39.3 secs Computing kpt #: 208 total cpu time spent up to now is 39.5 secs Computing kpt #: 209 total cpu time spent up to now is 39.6 secs Computing kpt #: 210 total cpu time spent up to now is 39.8 secs Computing kpt #: 211 total cpu time spent up to now is 39.9 secs Computing kpt #: 212 total cpu time spent up to now is 40.1 secs Computing kpt #: 213 total cpu time spent up to now is 40.2 secs Computing kpt #: 214 total cpu time spent up to now is 40.4 secs Computing kpt #: 215 total cpu time spent up to now is 40.5 secs Computing kpt #: 216 total cpu time spent up to now is 40.7 secs Computing kpt #: 217 total cpu time spent up to now is 40.8 secs Computing kpt #: 218 total cpu time spent up to now is 40.9 secs Computing kpt #: 219 total cpu time spent up to now is 41.1 secs Computing kpt #: 220 total cpu time spent up to now is 41.2 secs Computing kpt #: 221 total cpu time spent up to now is 41.4 secs Computing kpt #: 222 total cpu time spent up to now is 41.5 secs Computing kpt #: 223 total cpu time spent up to now is 41.7 secs Computing kpt #: 224 total cpu time spent up to now is 41.8 secs Computing kpt #: 225 total cpu time spent up to now is 42.0 secs Computing kpt #: 226 total cpu time spent up to now is 42.1 secs Computing kpt #: 227 total cpu time spent up to now is 42.3 secs Computing kpt #: 228 total cpu time spent up to now is 42.4 secs Computing kpt #: 229 total cpu time spent up to now is 42.6 secs Computing kpt #: 230 total cpu time spent up to now is 42.7 secs Computing kpt #: 231 total cpu time spent up to now is 42.9 secs Computing kpt #: 232 total cpu time spent up to now is 43.0 secs Computing kpt #: 233 total cpu time spent up to now is 43.2 secs Computing kpt #: 234 total cpu time spent up to now is 43.3 secs Computing kpt #: 235 total cpu time spent up to now is 43.5 secs Computing kpt #: 236 total cpu time spent up to now is 43.6 secs Computing kpt #: 237 total cpu time spent up to now is 43.8 secs Computing kpt #: 238 total cpu time spent up to now is 44.0 secs Computing kpt #: 239 total cpu time spent up to now is 44.1 secs Computing kpt #: 240 total cpu time spent up to now is 44.3 secs Computing kpt #: 241 total cpu time spent up to now is 44.4 secs Computing kpt #: 242 total cpu time spent up to now is 44.6 secs Computing kpt #: 243 total cpu time spent up to now is 44.7 secs Computing kpt #: 244 total cpu time spent up to now is 44.9 secs Computing kpt #: 245 total cpu time spent up to now is 45.1 secs Computing kpt #: 246 total cpu time spent up to now is 45.2 secs Computing kpt #: 247 total cpu time spent up to now is 45.4 secs Computing kpt #: 248 total cpu time spent up to now is 45.5 secs Computing kpt #: 249 total cpu time spent up to now is 45.7 secs Computing kpt #: 250 total cpu time spent up to now is 45.9 secs Computing kpt #: 251 total cpu time spent up to now is 46.0 secs Computing kpt #: 252 total cpu time spent up to now is 46.2 secs Computing kpt #: 253 total cpu time spent up to now is 46.4 secs Computing kpt #: 254 total cpu time spent up to now is 46.6 secs Computing kpt #: 255 total cpu time spent up to now is 46.7 secs Computing kpt #: 256 total cpu time spent up to now is 46.9 secs Computing kpt #: 257 total cpu time spent up to now is 47.1 secs Computing kpt #: 258 total cpu time spent up to now is 47.3 secs Computing kpt #: 259 total cpu time spent up to now is 47.4 secs Computing kpt #: 260 total cpu time spent up to now is 47.6 secs Computing kpt #: 261 total cpu time spent up to now is 47.8 secs Computing kpt #: 262 total cpu time spent up to now is 48.0 secs Computing kpt #: 263 total cpu time spent up to now is 48.2 secs Computing kpt #: 264 total cpu time spent up to now is 48.4 secs Computing kpt #: 265 total cpu time spent up to now is 48.5 secs Computing kpt #: 266 total cpu time spent up to now is 48.7 secs Computing kpt #: 267 total cpu time spent up to now is 48.9 secs Computing kpt #: 268 total cpu time spent up to now is 49.1 secs Computing kpt #: 269 total cpu time spent up to now is 49.3 secs Computing kpt #: 270 total cpu time spent up to now is 49.5 secs Computing kpt #: 271 total cpu time spent up to now is 49.6 secs Computing kpt #: 272 total cpu time spent up to now is 49.8 secs Computing kpt #: 273 total cpu time spent up to now is 49.9 secs Computing kpt #: 274 total cpu time spent up to now is 50.1 secs Computing kpt #: 275 total cpu time spent up to now is 50.3 secs Computing kpt #: 276 total cpu time spent up to now is 50.6 secs Computing kpt #: 277 total cpu time spent up to now is 50.8 secs Computing kpt #: 278 total cpu time spent up to now is 51.0 secs Computing kpt #: 279 total cpu time spent up to now is 51.2 secs Computing kpt #: 280 total cpu time spent up to now is 51.4 secs Computing kpt #: 281 total cpu time spent up to now is 51.7 secs Computing kpt #: 282 total cpu time spent up to now is 51.9 secs Computing kpt #: 283 total cpu time spent up to now is 52.2 secs Computing kpt #: 284 total cpu time spent up to now is 52.4 secs Computing kpt #: 285 total cpu time spent up to now is 52.6 secs Computing kpt #: 286 total cpu time spent up to now is 52.8 secs Computing kpt #: 287 total cpu time spent up to now is 53.0 secs Computing kpt #: 288 total cpu time spent up to now is 53.2 secs Computing kpt #: 289 total cpu time spent up to now is 53.3 secs Computing kpt #: 290 total cpu time spent up to now is 53.5 secs Computing kpt #: 291 total cpu time spent up to now is 53.7 secs Computing kpt #: 292 total cpu time spent up to now is 53.8 secs Computing kpt #: 293 total cpu time spent up to now is 54.0 secs Computing kpt #: 294 total cpu time spent up to now is 54.2 secs Computing kpt #: 295 total cpu time spent up to now is 54.3 secs Computing kpt #: 296 total cpu time spent up to now is 54.5 secs Computing kpt #: 297 total cpu time spent up to now is 54.6 secs Computing kpt #: 298 total cpu time spent up to now is 54.8 secs Computing kpt #: 299 total cpu time spent up to now is 55.0 secs Computing kpt #: 300 total cpu time spent up to now is 55.1 secs Computing kpt #: 301 total cpu time spent up to now is 55.3 secs Computing kpt #: 302 total cpu time spent up to now is 55.4 secs Computing kpt #: 303 total cpu time spent up to now is 55.6 secs Computing kpt #: 304 total cpu time spent up to now is 55.7 secs Computing kpt #: 305 total cpu time spent up to now is 55.9 secs Computing kpt #: 306 total cpu time spent up to now is 56.0 secs Computing kpt #: 307 total cpu time spent up to now is 56.2 secs Computing kpt #: 308 total cpu time spent up to now is 56.3 secs Computing kpt #: 309 total cpu time spent up to now is 56.5 secs Computing kpt #: 310 total cpu time spent up to now is 56.6 secs Computing kpt #: 311 total cpu time spent up to now is 56.8 secs Computing kpt #: 312 total cpu time spent up to now is 56.9 secs Computing kpt #: 313 total cpu time spent up to now is 57.1 secs Computing kpt #: 314 total cpu time spent up to now is 57.2 secs Computing kpt #: 315 total cpu time spent up to now is 57.3 secs Computing kpt #: 316 total cpu time spent up to now is 57.5 secs ethr = 6.25E-08, avg # of iterations = 13.8 total cpu time spent up to now is 57.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6667 PWs) bands (ev): -42.0639 -42.0639 -27.3471 -27.3471 -10.2922 -10.2922 -9.1902 -9.1902 -9.1902 -9.1902 -0.2632 -0.2632 1.8770 1.8770 1.8770 1.8770 10.7919 10.7919 10.8969 10.8969 10.8969 10.8969 12.4250 12.4250 k = 0.0000 0.0122-0.0000 ( 6695 PWs) bands (ev): -42.0639 -42.0639 -27.3470 -27.3470 -10.2926 -10.2926 -9.1912 -9.1912 -9.1902 -9.1902 -0.2612 -0.2612 1.8774 1.8774 1.8793 1.8793 10.7864 10.7864 10.8895 10.8895 10.8926 10.8926 12.4311 12.4311 k = 0.0000 0.0244-0.0000 ( 6703 PWs) bands (ev): -42.0640 -42.0640 -27.3468 -27.3468 -10.2937 -10.2937 -9.1941 -9.1941 -9.1900 -9.1900 -0.2551 -0.2551 1.8785 1.8785 1.8862 1.8862 10.7698 10.7698 10.8682 10.8682 10.8799 10.8799 12.4488 12.4488 k = 0.0000 0.0366-0.0000 ( 6703 PWs) bands (ev): -42.0639 -42.0639 -27.3465 -27.3465 -10.2955 -10.2955 -9.1989 -9.1989 -9.1896 -9.1896 -0.2452 -0.2452 1.8803 1.8803 1.8978 1.8978 10.7410 10.7410 10.8360 10.8360 10.8592 10.8592 12.4766 12.4766 k = 0.0000 0.0488-0.0000 ( 6699 PWs) bands (ev): -42.0639 -42.0639 -27.3461 -27.3461 -10.2981 -10.2981 -9.2056 -9.2056 -9.1892 -9.1892 -0.2315 -0.2315 1.8828 1.8828 1.9139 1.9139 10.6988 10.6988 10.7966 10.7966 10.8309 10.8309 12.5122 12.5122 k = 0.0000 0.0610-0.0000 ( 6711 PWs) bands (ev): -42.0639 -42.0639 -27.3455 -27.3455 -10.3014 -10.3014 -9.2139 -9.2139 -9.1886 -9.1886 -0.2141 -0.2141 1.8861 1.8861 1.9347 1.9347 10.6432 10.6432 10.7534 10.7534 10.7957 10.7957 12.5533 12.5533 k = 0.0000 0.0732-0.0000 ( 6719 PWs) bands (ev): -42.0639 -42.0639 -27.3449 -27.3449 -10.3055 -10.3055 -9.2240 -9.2240 -9.1878 -9.1878 -0.1933 -0.1933 1.8901 1.8901 1.9602 1.9602 10.5759 10.5759 10.7074 10.7074 10.7544 10.7544 12.5976 12.5976 k = 0.0000 0.0854-0.0000 ( 6715 PWs) bands (ev): -42.0639 -42.0639 -27.3441 -27.3441 -10.3104 -10.3104 -9.2355 -9.2355 -9.1870 -9.1870 -0.1693 -0.1693 1.8947 1.8947 1.9903 1.9903 10.5000 10.5000 10.6586 10.6586 10.7077 10.7077 12.6431 12.6431 k = 0.0000 0.0976-0.0000 ( 6719 PWs) bands (ev): -42.0639 -42.0639 -27.3432 -27.3432 -10.3160 -10.3160 -9.2483 -9.2483 -9.1860 -9.1860 -0.1424 -0.1424 1.9000 1.9000 2.0251 2.0251 10.4181 10.4181 10.6068 10.6068 10.6564 10.6564 12.6880 12.6880 k = 0.0000 0.1098-0.0000 ( 6719 PWs) bands (ev): -42.0639 -42.0639 -27.3423 -27.3423 -10.3225 -10.3225 -9.2623 -9.2623 -9.1850 -9.1850 -0.1129 -0.1129 1.9059 1.9059 2.0644 2.0644 10.3325 10.3325 10.5521 10.5521 10.6013 10.6013 12.7311 12.7311 k = 0.0000 0.1220-0.0000 ( 6735 PWs) bands (ev): -42.0639 -42.0639 -27.3412 -27.3412 -10.3298 -10.3298 -9.2774 -9.2774 -9.1838 -9.1838 -0.0811 -0.0811 1.9124 1.9124 2.1084 2.1084 10.2448 10.2448 10.4950 10.4950 10.5430 10.5430 12.7714 12.7714 k = 0.0000 0.1341-0.0000 ( 6727 PWs) bands (ev): -42.0639 -42.0639 -27.3400 -27.3400 -10.3379 -10.3379 -9.2932 -9.2932 -9.1825 -9.1825 -0.0473 -0.0473 1.9195 1.9195 2.1568 2.1568 10.1564 10.1564 10.4357 10.4357 10.4823 10.4823 12.8081 12.8081 k = 0.0000 0.1463-0.0000 ( 6727 PWs) bands (ev): -42.0639 -42.0639 -27.3388 -27.3388 -10.3469 -10.3469 -9.3097 -9.3097 -9.1812 -9.1812 -0.0119 -0.0119 1.9271 1.9271 2.2097 2.2097 10.0684 10.0684 10.3748 10.3748 10.4198 10.4198 12.8408 12.8408 k = 0.0000 0.1585-0.0000 ( 6743 PWs) bands (ev): -42.0639 -42.0639 -27.3375 -27.3375 -10.3567 -10.3567 -9.3266 -9.3266 -9.1797 -9.1797 0.0248 0.0248 1.9351 1.9351 2.2668 2.2668 9.9817 9.9817 10.3128 10.3128 10.3559 10.3559 12.8691 12.8691 k = 0.0000 0.1707-0.0000 ( 6735 PWs) bands (ev): -42.0639 -42.0639 -27.3361 -27.3361 -10.3672 -10.3672 -9.3438 -9.3438 -9.1782 -9.1782 0.0625 0.0625 1.9437 1.9437 2.3279 2.3279 9.8972 9.8972 10.2500 10.2500 10.2912 10.2912 12.8928 12.8928 k = 0.0000 0.1829-0.0000 ( 6735 PWs) bands (ev): -42.0639 -42.0639 -27.3346 -27.3346 -10.3786 -10.3786 -9.3611 -9.3611 -9.1766 -9.1766 0.1009 0.1009 1.9526 1.9526 2.3930 2.3930 9.8156 9.8156 10.1869 10.1869 10.2261 10.2261 12.9118 12.9118 k = 0.0000 0.1951-0.0000 ( 6743 PWs) bands (ev): -42.0639 -42.0639 -27.3331 -27.3331 -10.3908 -10.3908 -9.3782 -9.3782 -9.1750 -9.1750 0.1397 0.1397 1.9619 1.9619 2.4615 2.4615 9.7376 9.7376 10.1238 10.1238 10.1611 10.1611 12.9261 12.9261 k = 0.0000 0.2073-0.0000 ( 6727 PWs) bands (ev): -42.0638 -42.0638 -27.3316 -27.3316 -10.4037 -10.4037 -9.3952 -9.3952 -9.1733 -9.1733 0.1785 0.1785 1.9715 1.9715 2.5333 2.5333 9.6638 9.6638 10.0611 10.0611 10.0965 10.0965 12.9358 12.9358 k = 0.0000 0.2195-0.0000 ( 6727 PWs) bands (ev): -42.0638 -42.0638 -27.3300 -27.3300 -10.4173 -10.4173 -9.4118 -9.4118 -9.1716 -9.1716 0.2173 0.2173 1.9813 1.9813 2.6080 2.6080 9.5947 9.5947 9.9991 9.9991 10.0327 10.0327 12.9408 12.9408 k = 0.0000 0.2317-0.0000 ( 6727 PWs) bands (ev): -42.0638 -42.0638 -27.3284 -27.3284 -10.4315 -10.4315 -9.4279 -9.4279 -9.1699 -9.1699 0.2557 0.2557 1.9914 1.9914 2.6850 2.6850 9.5310 9.5310 9.9380 9.9380 9.9699 9.9699 12.9414 12.9414 k = 0.0000 0.2439-0.0000 ( 6719 PWs) bands (ev): -42.0638 -42.0638 -27.3268 -27.3268 -10.4462 -10.4462 -9.4434 -9.4434 -9.1681 -9.1681 0.2935 0.2935 2.0016 2.0016 2.7639 2.7639 9.4730 9.4730 9.8782 9.8782 9.9083 9.9083 12.9374 12.9374 k = 0.0000 0.2561-0.0000 ( 6719 PWs) bands (ev): -42.0638 -42.0638 -27.3252 -27.3252 -10.4613 -10.4613 -9.4582 -9.4582 -9.1663 -9.1663 0.3306 0.3306 2.0118 2.0118 2.8442 2.8442 9.4214 9.4214 9.8199 9.8199 9.8484 9.8484 12.9290 12.9290 k = 0.0000 0.2683-0.0000 ( 6719 PWs) bands (ev): -42.0638 -42.0638 -27.3236 -27.3236 -10.4768 -10.4768 -9.4723 -9.4723 -9.1645 -9.1645 0.3668 0.3668 2.0221 2.0221 2.9253 2.9253 9.3764 9.3764 9.7633 9.7633 9.7902 9.7902 12.9161 12.9161 k = 0.0000 0.2805-0.0000 ( 6719 PWs) bands (ev): -42.0637 -42.0637 -27.3220 -27.3220 -10.4926 -10.4926 -9.4856 -9.4856 -9.1628 -9.1628 0.4020 0.4020 2.0324 2.0324 3.0065 3.0065 9.3386 9.3386 9.7086 9.7086 9.7339 9.7339 12.8986 12.8986 k = 0.0000 0.2927-0.0000 ( 6719 PWs) bands (ev): -42.0637 -42.0637 -27.3204 -27.3204 -10.5084 -10.5084 -9.4981 -9.4981 -9.1611 -9.1611 0.4360 0.4360 2.0425 2.0425 3.0872 3.0872 9.3083 9.3083 9.6560 9.6560 9.6798 9.6798 12.8766 12.8766 k = 0.0000 0.3049-0.0000 ( 6712 PWs) bands (ev): -42.0637 -42.0637 -27.3188 -27.3188 -10.5243 -10.5243 -9.5097 -9.5097 -9.1594 -9.1594 0.4687 0.4687 2.0525 2.0525 3.1669 3.1669 9.2858 9.2858 9.6056 9.6056 9.6281 9.6281 12.8498 12.8498 k = 0.0000 0.3171-0.0000 ( 6700 PWs) bands (ev): -42.0637 -42.0637 -27.3173 -27.3173 -10.5400 -10.5400 -9.5205 -9.5205 -9.1577 -9.1577 0.5000 0.5000 2.0623 2.0623 3.2448 3.2448 9.2713 9.2713 9.5576 9.5576 9.5788 9.5788 12.8182 12.8182 k = 0.0000 0.3293-0.0000 ( 6688 PWs) bands (ev): -42.0637 -42.0637 -27.3159 -27.3159 -10.5554 -10.5554 -9.5304 -9.5304 -9.1561 -9.1561 0.5299 0.5299 2.0718 2.0718 3.3203 3.3203 9.2648 9.2648 9.5122 9.5122 9.5321 9.5321 12.7815 12.7815 k = 0.0000 0.3415-0.0000 ( 6688 PWs) bands (ev): -42.0637 -42.0637 -27.3145 -27.3145 -10.5704 -10.5704 -9.5395 -9.5395 -9.1546 -9.1546 0.5581 0.5581 2.0809 2.0809 3.3928 3.3928 9.2664 9.2664 9.4694 9.4694 9.4881 9.4881 12.7397 12.7397 k = 0.0000 0.3537-0.0000 ( 6688 PWs) bands (ev): -42.0637 -42.0637 -27.3131 -27.3131 -10.5849 -10.5849 -9.5478 -9.5478 -9.1531 -9.1531 0.5847 0.5847 2.0897 2.0897 3.4618 3.4618 9.2759 9.2759 9.4293 9.4293 9.4470 9.4470 12.6927 12.6927 k = 0.0000 0.3659-0.0000 ( 6688 PWs) bands (ev): -42.0636 -42.0636 -27.3119 -27.3119 -10.5987 -10.5987 -9.5553 -9.5553 -9.1518 -9.1518 0.6095 0.6095 2.0980 2.0980 3.5267 3.5267 9.2929 9.2929 9.3922 9.3922 9.4088 9.4088 12.6406 12.6406 k = 0.0000 0.3780-0.0000 ( 6700 PWs) bands (ev): -42.0636 -42.0636 -27.3107 -27.3107 -10.6118 -10.6118 -9.5620 -9.5620 -9.1505 -9.1505 0.6325 0.6325 2.1057 2.1057 3.5870 3.5870 9.3165 9.3165 9.3583 9.3583 9.3737 9.3737 12.5838 12.5838 k = 0.0000 0.3902-0.0000 ( 6696 PWs) bands (ev): -42.0636 -42.0636 -27.3096 -27.3096 -10.6240 -10.6240 -9.5679 -9.5679 -9.1493 -9.1493 0.6536 0.6536 2.1129 2.1129 3.6424 3.6424 9.3254 9.3254 9.3417 9.3417 9.3484 9.3484 12.5228 12.5228 k = 0.0000 0.4024-0.0000 ( 6696 PWs) bands (ev): -42.0636 -42.0636 -27.3086 -27.3086 -10.6351 -10.6351 -9.5732 -9.5732 -9.1482 -9.1482 0.6727 0.6727 2.1195 2.1195 3.6925 3.6925 9.2981 9.2981 9.3128 9.3128 9.3827 9.3827 12.4587 12.4587 k = 0.0000 0.4146-0.0000 ( 6696 PWs) bands (ev): -42.0636 -42.0636 -27.3077 -27.3077 -10.6452 -10.6452 -9.5777 -9.5777 -9.1472 -9.1472 0.6897 0.6897 2.1255 2.1255 3.7372 3.7372 9.2732 9.2732 9.2872 9.2872 9.4214 9.4214 12.3929 12.3929 k = 0.0000 0.4268-0.0000 ( 6708 PWs) bands (ev): -42.0636 -42.0636 -27.3070 -27.3070 -10.6542 -10.6542 -9.5816 -9.5816 -9.1464 -9.1464 0.7046 0.7046 2.1307 2.1307 3.7761 3.7761 9.2515 9.2515 9.2650 9.2650 9.4619 9.4619 12.3275 12.3275 k = 0.0000 0.4390-0.0000 ( 6716 PWs) bands (ev): -42.0636 -42.0636 -27.3063 -27.3063 -10.6619 -10.6619 -9.5848 -9.5848 -9.1457 -9.1457 0.7173 0.7173 2.1352 2.1352 3.8091 3.8091 9.2331 9.2331 9.2460 9.2460 9.5023 9.5023 12.2648 12.2648 k = 0.0000 0.4512-0.0000 ( 6708 PWs) bands (ev): -42.0636 -42.0636 -27.3057 -27.3057 -10.6682 -10.6682 -9.5875 -9.5875 -9.1451 -9.1451 0.7278 0.7278 2.1389 2.1389 3.8363 3.8363 9.2180 9.2180 9.2305 9.2305 9.5403 9.5403 12.2077 12.2077 k = 0.0000 0.4634-0.0000 ( 6712 PWs) bands (ev): -42.0636 -42.0636 -27.3053 -27.3053 -10.6732 -10.6732 -9.5895 -9.5895 -9.1446 -9.1446 0.7360 0.7360 2.1418 2.1418 3.8574 3.8574 9.2061 9.2061 9.2183 9.2183 9.5732 9.5732 12.1591 12.1591 k = 0.0000 0.4756-0.0000 ( 6720 PWs) bands (ev): -42.0636 -42.0636 -27.3050 -27.3050 -10.6768 -10.6768 -9.5909 -9.5909 -9.1442 -9.1442 0.7418 0.7418 2.1439 2.1439 3.8725 3.8725 9.1977 9.1977 9.2097 9.2097 9.5989 9.5989 12.1218 12.1218 k = 0.0000 0.4878-0.0000 ( 6696 PWs) bands (ev): -42.0636 -42.0636 -27.3048 -27.3048 -10.6790 -10.6790 -9.5918 -9.5918 -9.1440 -9.1440 0.7454 0.7454 2.1452 2.1452 3.8815 3.8815 9.1926 9.1926 9.2045 9.2045 9.6152 9.6152 12.0984 12.0984 k = 0.0000 0.5000-0.0000 ( 6696 PWs) bands (ev): -42.0636 -42.0636 -27.3047 -27.3047 -10.6797 -10.6797 -9.5921 -9.5921 -9.1440 -9.1440 0.7465 0.7465 2.1456 2.1456 3.8845 3.8845 9.1909 9.1909 9.2027 9.2027 9.6208 9.6208 12.0903 12.0903 k = 0.0000 0.5000-0.0000 ( 6696 PWs) bands (ev): -42.0636 -42.0636 -27.3047 -27.3047 -10.6797 -10.6797 -9.5921 -9.5921 -9.1440 -9.1440 0.7465 0.7465 2.1456 2.1456 3.8845 3.8845 9.1909 9.1909 9.2027 9.2027 9.6208 9.6208 12.0903 12.0903 k = 0.0122 0.5000-0.0000 ( 6696 PWs) bands (ev): -42.0636 -42.0636 -27.3047 -27.3047 -10.6798 -10.6798 -9.5925 -9.5925 -9.1447 -9.1447 0.7492 0.7492 2.1475 2.1475 3.8850 3.8850 9.1661 9.1661 9.1991 9.1991 9.6444 9.6444 12.0865 12.0865 k = 0.0244 0.5000-0.0000 ( 6718 PWs) bands (ev): -42.0636 -42.0636 -27.3045 -27.3045 -10.6801 -10.6801 -9.5938 -9.5938 -9.1467 -9.1467 0.7569 0.7569 2.1534 2.1534 3.8864 3.8864 9.0919 9.0919 9.2020 9.2020 9.7009 9.7009 12.0751 12.0751 k = 0.0366 0.5000-0.0000 ( 6706 PWs) bands (ev): -42.0636 -42.0636 -27.3042 -27.3042 -10.6804 -10.6804 -9.5960 -9.5960 -9.1501 -9.1501 0.7698 0.7698 2.1633 2.1633 3.8886 3.8886 8.9926 8.9926 9.2081 9.2081 9.7701 9.7701 12.0560 12.0560 k = 0.0488 0.5000-0.0000 ( 6708 PWs) bands (ev): -42.0636 -42.0636 -27.3038 -27.3038 -10.6810 -10.6810 -9.5991 -9.5991 -9.1547 -9.1547 0.7875 0.7875 2.1772 2.1772 3.8918 3.8918 8.8800 8.8800 9.2167 9.2167 9.8411 9.8411 12.0294 12.0294 k = 0.0610 0.5000-0.0000 ( 6704 PWs) bands (ev): -42.0636 -42.0636 -27.3032 -27.3032 -10.6817 -10.6817 -9.6031 -9.6031 -9.1604 -9.1604 0.8099 0.8099 2.1953 2.1953 3.8959 3.8959 8.7596 8.7596 9.2278 9.2278 9.9090 9.9090 11.9952 11.9952 k = 0.0732 0.5000-0.0000 ( 6700 PWs) bands (ev): -42.0636 -42.0636 -27.3026 -27.3026 -10.6826 -10.6826 -9.6081 -9.6081 -9.1671 -9.1671 0.8367 0.8367 2.2176 2.2176 3.9010 3.9010 8.6344 8.6344 9.2414 9.2414 9.9718 9.9718 11.9536 11.9536 k = 0.0854 0.5000-0.0000 ( 6696 PWs) bands (ev): -42.0636 -42.0636 -27.3018 -27.3018 -10.6837 -10.6837 -9.6142 -9.6142 -9.1746 -9.1746 0.8674 0.8674 2.2444 2.2444 3.9069 3.9069 8.5061 8.5061 9.2575 9.2575 10.0288 10.0288 11.9048 11.9048 k = 0.0976 0.5000-0.0000 ( 6704 PWs) bands (ev): -42.0636 -42.0636 -27.3010 -27.3010 -10.6850 -10.6850 -9.6213 -9.6213 -9.1828 -9.1828 0.9017 0.9017 2.2757 2.2757 3.9138 3.9138 8.3758 8.3758 9.2759 9.2759 10.0799 10.0799 11.8492 11.8492 k = 0.1098 0.5000-0.0000 ( 6704 PWs) bands (ev): -42.0636 -42.0636 -27.3000 -27.3000 -10.6865 -10.6865 -9.6295 -9.6295 -9.1914 -9.1914 0.9391 0.9391 2.3119 2.3119 3.9217 3.9217 8.2445 8.2445 9.2968 9.2968 10.1251 10.1251 11.7874 11.7874 k = 0.1220 0.5000-0.0000 ( 6708 PWs) bands (ev): -42.0636 -42.0636 -27.2989 -27.2989 -10.6882 -10.6882 -9.6388 -9.6388 -9.2003 -9.2003 0.9791 0.9791 2.3529 2.3529 3.9305 3.9305 8.1129 8.1129 9.3200 9.3200 10.1651 10.1651 11.7199 11.7199 k = 0.1341 0.5000-0.0000 ( 6708 PWs) bands (ev): -42.0635 -42.0635 -27.2978 -27.2978 -10.6902 -10.6902 -9.6493 -9.6493 -9.2092 -9.2092 1.0212 1.0212 2.3991 2.3991 3.9403 3.9403 7.9816 7.9816 9.3456 9.3456 10.2001 10.2001 11.6476 11.6476 k = 0.1463 0.5000-0.0000 ( 6704 PWs) bands (ev): -42.0635 -42.0635 -27.2966 -27.2966 -10.6924 -10.6924 -9.6609 -9.6609 -9.2180 -9.2180 1.0648 1.0648 2.4505 2.4505 3.9511 3.9511 7.8509 7.8509 9.3736 9.3736 10.2308 10.2308 11.5713 11.5713 k = 0.1585 0.5000-0.0000 ( 6702 PWs) bands (ev): -42.0635 -42.0635 -27.2952 -27.2952 -10.6949 -10.6949 -9.6736 -9.6736 -9.2266 -9.2266 1.1094 1.1094 2.5072 2.5072 3.9629 3.9629 7.7214 7.7214 9.4038 9.4038 10.2577 10.2577 11.4919 11.4919 k = 0.1707 0.5000-0.0000 ( 6694 PWs) bands (ev): -42.0635 -42.0635 -27.2939 -27.2939 -10.6977 -10.6977 -9.6874 -9.6874 -9.2348 -9.2348 1.1545 1.1545 2.5693 2.5693 3.9757 3.9757 7.5932 7.5932 9.4362 9.4362 10.2813 10.2813 11.4103 11.4103 k = 0.1829 0.5000-0.0000 ( 6696 PWs) bands (ev): -42.0635 -42.0635 -27.2924 -27.2924 -10.7009 -10.7009 -9.7021 -9.7021 -9.2426 -9.2426 1.1997 1.1997 2.6368 2.6368 3.9896 3.9896 7.4668 7.4668 9.4709 9.4709 10.3019 10.3019 11.3275 11.3275 k = 0.1951 0.5000-0.0000 ( 6696 PWs) bands (ev): -42.0635 -42.0635 -27.2910 -27.2910 -10.7043 -10.7043 -9.7176 -9.7176 -9.2497 -9.2497 1.2445 1.2445 2.7095 2.7095 4.0046 4.0046 7.3422 7.3422 9.5077 9.5077 10.3199 10.3199 11.2444 11.2444 k = 0.2073 0.5000-0.0000 ( 6702 PWs) bands (ev): -42.0635 -42.0635 -27.2894 -27.2894 -10.7081 -10.7081 -9.7339 -9.7339 -9.2563 -9.2563 1.2887 1.2887 2.7872 2.7872 4.0206 4.0206 7.2198 7.2198 9.5466 9.5466 10.3358 10.3358 11.1618 11.1618 k = 0.2195 0.5000-0.0000 ( 6706 PWs) bands (ev): -42.0635 -42.0635 -27.2879 -27.2879 -10.7122 -10.7122 -9.7507 -9.7507 -9.2623 -9.2623 1.3319 1.3319 2.8696 2.8696 4.0378 4.0378 7.0998 7.0998 9.5876 9.5876 10.3498 10.3498 11.0806 11.0806 k = 0.2317 0.5000-0.0000 ( 6702 PWs) bands (ev): -42.0634 -42.0634 -27.2863 -27.2863 -10.7166 -10.7166 -9.7678 -9.7678 -9.2676 -9.2676 1.3738 1.3738 2.9562 2.9562 4.0561 4.0561 6.9822 6.9822 9.6304 9.6304 10.3621 10.3621 11.0014 11.0014 k = 0.2439 0.5000-0.0000 ( 6706 PWs) bands (ev): -42.0634 -42.0634 -27.2847 -27.2847 -10.7214 -10.7214 -9.7852 -9.7852 -9.2723 -9.2723 1.4145 1.4145 3.0467 3.0467 4.0756 4.0756 6.8672 6.8672 9.6751 9.6751 10.3730 10.3730 10.9251 10.9251 k = 0.2561 0.5000-0.0000 ( 6710 PWs) bands (ev): -42.0634 -42.0634 -27.2831 -27.2831 -10.7265 -10.7265 -9.8026 -9.8026 -9.2765 -9.2765 1.4536 1.4536 3.1404 3.1404 4.0963 4.0963 6.7549 6.7549 9.7216 9.7216 10.3827 10.3827 10.8523 10.8523 k = 0.2683 0.5000-0.0000 ( 6702 PWs) bands (ev): -42.0634 -42.0634 -27.2815 -27.2815 -10.7319 -10.7319 -9.8198 -9.8198 -9.2801 -9.2801 1.4911 1.4911 3.2366 3.2366 4.1182 4.1182 6.6455 6.6455 9.7697 9.7697 10.3912 10.3912 10.7836 10.7836 k = 0.2805 0.5000-0.0000 ( 6696 PWs) bands (ev): -42.0634 -42.0634 -27.2799 -27.2799 -10.7376 -10.7376 -9.8368 -9.8368 -9.2833 -9.2833 1.5271 1.5271 3.3346 3.3346 4.1414 4.1414 6.5390 6.5390 9.8192 9.8192 10.3988 10.3988 10.7195 10.7195 k = 0.2927 0.5000-0.0000 ( 6696 PWs) bands (ev): -42.0634 -42.0634 -27.2783 -27.2783 -10.7435 -10.7435 -9.8533 -9.8533 -9.2860 -9.2860 1.5613 1.5613 3.4336 3.4336 4.1659 4.1659 6.4356 6.4356 9.8701 9.8701 10.4056 10.4056 10.6605 10.6605 k = 0.3049 0.5000-0.0000 ( 6696 PWs) bands (ev): -42.0634 -42.0634 -27.2768 -27.2768 -10.7496 -10.7496 -9.8692 -9.8692 -9.2883 -9.2883 1.5939 1.5939 3.5328 3.5328 4.1918 4.1918 6.3353 6.3353 9.9221 9.9221 10.4116 10.4116 10.6071 10.6071 k = 0.3171 0.5000-0.0000 ( 6706 PWs) bands (ev): -42.0634 -42.0634 -27.2753 -27.2753 -10.7559 -10.7559 -9.8845 -9.8845 -9.2902 -9.2902 1.6248 1.6248 3.6312 3.6312 4.2191 4.2191 6.2383 6.2383 9.9750 9.9750 10.4170 10.4170 10.5596 10.5596 k = 0.3293 0.5000-0.0000 ( 6708 PWs) bands (ev): -42.0633 -42.0633 -27.2739 -27.2739 -10.7622 -10.7622 -9.8989 -9.8989 -9.2918 -9.2918 1.6539 1.6539 3.7279 3.7279 4.2479 4.2479 6.1446 6.1446 10.0286 10.0286 10.4217 10.4217 10.5184 10.5184 k = 0.3415 0.5000-0.0000 ( 6708 PWs) bands (ev): -42.0633 -42.0633 -27.2725 -27.2725 -10.7686 -10.7686 -9.9125 -9.9125 -9.2932 -9.2932 1.6813 1.6813 3.8218 3.8218 4.2784 4.2784 6.0545 6.0545 10.0825 10.0825 10.4260 10.4260 10.4837 10.4837 k = 0.3537 0.5000-0.0000 ( 6708 PWs) bands (ev): -42.0633 -42.0633 -27.2712 -27.2712 -10.7749 -10.7749 -9.9252 -9.9252 -9.2943 -9.2943 1.7069 1.7069 3.9119 3.9119 4.3105 4.3105 5.9679 5.9679 10.1364 10.1364 10.4297 10.4297 10.4555 10.4555 k = 0.3659 0.5000-0.0000 ( 6708 PWs) bands (ev): -42.0633 -42.0633 -27.2699 -27.2699 -10.7811 -10.7811 -9.9369 -9.9369 -9.2952 -9.2952 1.7307 1.7307 3.9971 3.9971 4.3446 4.3446 5.8851 5.8851 10.1899 10.1899 10.4324 10.4324 10.4346 10.4346 k = 0.3780 0.5000-0.0000 ( 6708 PWs) bands (ev): -42.0633 -42.0633 -27.2687 -27.2687 -10.7871 -10.7871 -9.9476 -9.9476 -9.2959 -9.2959 1.7527 1.7527 4.0763 4.0763 4.3806 4.3806 5.8064 5.8064 10.2425 10.2425 10.4184 10.4184 10.4362 10.4362 k = 0.3902 0.5000-0.0000 ( 6708 PWs) bands (ev): -42.0633 -42.0633 -27.2677 -27.2677 -10.7929 -10.7929 -9.9573 -9.9573 -9.2965 -9.2965 1.7727 1.7727 4.1484 4.1484 4.4185 4.4185 5.7318 5.7318 10.2936 10.2936 10.4092 10.4092 10.4387 10.4387 k = 0.4024 0.5000-0.0000 ( 6714 PWs) bands (ev): -42.0633 -42.0633 -27.2667 -27.2667 -10.7983 -10.7983 -9.9660 -9.9660 -9.2970 -9.2970 1.7908 1.7908 4.2128 4.2128 4.4580 4.4580 5.6619 5.6619 10.3427 10.3427 10.4054 10.4054 10.4410 10.4410 k = 0.4146 0.5000-0.0000 ( 6706 PWs) bands (ev): -42.0633 -42.0633 -27.2658 -27.2658 -10.8032 -10.8032 -9.9736 -9.9736 -9.2973 -9.2973 1.8069 1.8069 4.2690 4.2690 4.4984 4.4984 5.5970 5.5970 10.3888 10.3888 10.4064 10.4064 10.4430 10.4430 k = 0.4268 0.5000-0.0000 ( 6706 PWs) bands (ev): -42.0633 -42.0633 -27.2650 -27.2650 -10.8077 -10.8077 -9.9802 -9.9802 -9.2976 -9.2976 1.8210 1.8210 4.3172 4.3172 4.5383 4.5383 5.5377 5.5377 10.4108 10.4108 10.4317 10.4317 10.4446 10.4446 k = 0.4390 0.5000-0.0000 ( 6708 PWs) bands (ev): -42.0633 -42.0633 -27.2644 -27.2644 -10.8116 -10.8116 -9.9857 -9.9857 -9.2978 -9.2978 1.8330 1.8330 4.3578 4.3578 4.5760 4.5760 5.4847 5.4847 10.4181 10.4181 10.4461 10.4461 10.4698 10.4698 k = 0.4512 0.5000-0.0000 ( 6712 PWs) bands (ev): -42.0633 -42.0633 -27.2638 -27.2638 -10.8148 -10.8148 -9.9902 -9.9902 -9.2979 -9.2979 1.8428 1.8428 4.3911 4.3911 4.6099 4.6099 5.4389 5.4389 10.4266 10.4266 10.4473 10.4473 10.5024 10.5024 k = 0.4634 0.5000-0.0000 ( 6700 PWs) bands (ev): -42.0633 -42.0633 -27.2634 -27.2634 -10.8174 -10.8174 -9.9938 -9.9938 -9.2980 -9.2980 1.8505 1.8505 4.4174 4.4174 4.6383 4.6383 5.4014 5.4014 10.4349 10.4349 10.4483 10.4483 10.5285 10.5285 k = 0.4756 0.5000-0.0000 ( 6712 PWs) bands (ev): -42.0633 -42.0633 -27.2631 -27.2631 -10.8193 -10.8193 -9.9963 -9.9963 -9.2981 -9.2981 1.8561 1.8561 4.4364 4.4364 4.6597 4.6597 5.3734 5.3734 10.4416 10.4416 10.4495 10.4495 10.5466 10.5466 k = 0.4878 0.5000-0.0000 ( 6728 PWs) bands (ev): -42.0633 -42.0633 -27.2629 -27.2629 -10.8204 -10.8204 -9.9978 -9.9978 -9.2981 -9.2981 1.8594 1.8594 4.4480 4.4480 4.6731 4.6731 5.3559 5.3559 10.4453 10.4453 10.4509 10.4509 10.5550 10.5550 k = 0.5000 0.5000-0.0000 ( 6728 PWs) bands (ev): -42.0633 -42.0633 -27.2629 -27.2629 -10.8208 -10.8208 -9.9983 -9.9983 -9.2982 -9.2982 1.8605 1.8605 4.4519 4.4519 4.6776 4.6776 5.3500 5.3500 10.4463 10.4463 10.4517 10.4517 10.5565 10.5565 k = 0.5000 0.5000-0.0000 ( 6728 PWs) bands (ev): -42.0633 -42.0633 -27.2629 -27.2629 -10.8208 -10.8208 -9.9983 -9.9983 -9.2982 -9.2982 1.8605 1.8605 4.4519 4.4519 4.6776 4.6776 5.3500 5.3500 10.4463 10.4463 10.4517 10.4517 10.5565 10.5565 k = 0.4914 0.4914-0.0000 ( 6728 PWs) bands (ev): -42.0633 -42.0633 -27.2629 -27.2629 -10.8204 -10.8204 -9.9978 -9.9978 -9.2981 -9.2981 1.8594 1.8594 4.4480 4.4480 4.6731 4.6731 5.3559 5.3559 10.4451 10.4451 10.4511 10.4511 10.5553 10.5553 k = 0.4828 0.4828-0.0000 ( 6712 PWs) bands (ev): -42.0633 -42.0633 -27.2631 -27.2631 -10.8193 -10.8193 -9.9963 -9.9963 -9.2981 -9.2981 1.8561 1.8561 4.4362 4.4362 4.6601 4.6601 5.3731 5.3731 10.4393 10.4393 10.4516 10.4516 10.5496 10.5496 k = 0.4741 0.4741-0.0000 ( 6706 PWs) bands (ev): -42.0633 -42.0633 -27.2634 -27.2634 -10.8174 -10.8174 -9.9938 -9.9938 -9.2980 -9.2980 1.8505 1.8505 4.4166 4.4166 4.6399 4.6399 5.4004 5.4004 10.4286 10.4286 10.4539 10.4539 10.5370 10.5370 k = 0.4655 0.4655-0.0000 ( 6710 PWs) bands (ev): -42.0633 -42.0633 -27.2638 -27.2638 -10.8147 -10.8147 -9.9903 -9.9903 -9.2980 -9.2980 1.8428 1.8428 4.3892 4.3892 4.6141 4.6141 5.4361 5.4361 10.4139 10.4139 10.4577 10.4577 10.5181 10.5181 k = 0.4569 0.4569-0.0000 ( 6714 PWs) bands (ev): -42.0633 -42.0633 -27.2644 -27.2644 -10.8113 -10.8113 -9.9858 -9.9858 -9.2978 -9.2978 1.8328 1.8328 4.3543 4.3543 4.5842 4.5842 5.4789 5.4789 10.3959 10.3959 10.4631 10.4631 10.4943 10.4943 k = 0.4483 0.4483-0.0000 ( 6710 PWs) bands (ev): -42.0633 -42.0633 -27.2651 -27.2651 -10.8072 -10.8072 -9.9804 -9.9804 -9.2977 -9.2977 1.8207 1.8207 4.3123 4.3123 4.5511 4.5511 5.5273 5.5273 10.3754 10.3754 10.4666 10.4666 10.4702 10.4702 k = 0.4397 0.4397-0.0000 ( 6712 PWs) bands (ev): -42.0633 -42.0633 -27.2659 -27.2659 -10.8023 -10.8023 -9.9740 -9.9740 -9.2975 -9.2975 1.8063 1.8063 4.2639 4.2639 4.5152 4.5152 5.5805 5.5805 10.3531 10.3531 10.4359 10.4359 10.4792 10.4792 k = 0.4310 0.4310-0.0000 ( 6696 PWs) bands (ev): -42.0633 -42.0633 -27.2668 -27.2668 -10.7967 -10.7967 -9.9666 -9.9666 -9.2973 -9.2973 1.7899 1.7899 4.2100 4.2100 4.4768 4.4768 5.6377 5.6377 10.3296 10.3296 10.4029 10.4029 10.4905 10.4905 k = 0.4224 0.4224-0.0000 ( 6696 PWs) bands (ev): -42.0633 -42.0633 -27.2678 -27.2678 -10.7904 -10.7904 -9.9583 -9.9583 -9.2970 -9.2970 1.7712 1.7712 4.1513 4.1513 4.4358 4.4358 5.6986 5.6986 10.3057 10.3057 10.3684 10.3684 10.5043 10.5043 k = 0.4138 0.4138-0.0000 ( 6696 PWs) bands (ev): -42.0633 -42.0633 -27.2689 -27.2689 -10.7834 -10.7834 -9.9491 -9.9491 -9.2967 -9.2967 1.7505 1.7505 4.0886 4.0886 4.3922 4.3922 5.7628 5.7628 10.2819 10.2819 10.3332 10.3332 10.5207 10.5207 k = 0.4052 0.4052-0.0000 ( 6708 PWs) bands (ev): -42.0633 -42.0633 -27.2701 -27.2701 -10.7758 -10.7758 -9.9390 -9.9390 -9.2963 -9.2963 1.7276 1.7276 4.0225 4.0225 4.3458 4.3458 5.8301 5.8301 10.2589 10.2589 10.2977 10.2977 10.5401 10.5401 k = 0.3966 0.3966-0.0000 ( 6708 PWs) bands (ev): -42.0633 -42.0633 -27.2715 -27.2715 -10.7675 -10.7675 -9.9279 -9.9279 -9.2959 -9.2959 1.7026 1.7026 3.9534 3.9534 4.2966 4.2966 5.9005 5.9005 10.2369 10.2369 10.2626 10.2626 10.5625 10.5625 k = 0.3879 0.3879-0.0000 ( 6704 PWs) bands (ev): -42.0633 -42.0633 -27.2729 -27.2729 -10.7585 -10.7585 -9.9160 -9.9160 -9.2954 -9.2954 1.6756 1.6756 3.8820 3.8820 4.2447 4.2447 5.9737 5.9737 10.2162 10.2162 10.2286 10.2286 10.5882 10.5882 k = 0.3793 0.3793-0.0000 ( 6712 PWs) bands (ev): -42.0634 -42.0634 -27.2744 -27.2744 -10.7490 -10.7490 -9.9032 -9.9032 -9.2948 -9.2948 1.6464 1.6464 3.8086 3.8086 4.1902 4.1902 6.0499 6.0499 10.1921 10.1921 10.2011 10.2011 10.6171 10.6171 k = 0.3707 0.3707-0.0000 ( 6710 PWs) bands (ev): -42.0634 -42.0634 -27.2760 -27.2760 -10.7389 -10.7389 -9.8896 -9.8896 -9.2942 -9.2942 1.6153 1.6153 3.7337 3.7337 4.1331 4.1331 6.1290 6.1290 10.1612 10.1612 10.1839 10.1839 10.6494 10.6494 k = 0.3621 0.3621-0.0000 ( 6704 PWs) bands (ev): -42.0634 -42.0634 -27.2777 -27.2777 -10.7282 -10.7282 -9.8752 -9.8752 -9.2935 -9.2935 1.5821 1.5821 3.6575 3.6575 4.0736 4.0736 6.2111 6.2111 10.1311 10.1311 10.1702 10.1702 10.6851 10.6851 k = 0.3534 0.3534-0.0000 ( 6704 PWs) bands (ev): -42.0634 -42.0634 -27.2795 -27.2795 -10.7170 -10.7170 -9.8601 -9.8601 -9.2927 -9.2927 1.5469 1.5469 3.5805 3.5805 4.0118 4.0118 6.2960 6.2960 10.1028 10.1028 10.1592 10.1592 10.7241 10.7241 k = 0.3448 0.3448-0.0000 ( 6716 PWs) bands (ev): -42.0634 -42.0634 -27.2814 -27.2814 -10.7053 -10.7053 -9.8441 -9.8441 -9.2918 -9.2918 1.5096 1.5096 3.5030 3.5030 3.9479 3.9479 6.3839 6.3839 10.0766 10.0766 10.1511 10.1511 10.7665 10.7665 k = 0.3362 0.3362-0.0000 ( 6716 PWs) bands (ev): -42.0634 -42.0634 -27.2833 -27.2833 -10.6932 -10.6932 -9.8275 -9.8275 -9.2908 -9.2908 1.4704 1.4704 3.4253 3.4253 3.8821 3.8821 6.4748 6.4748 10.0527 10.0527 10.1458 10.1458 10.8120 10.8120 k = 0.3276 0.3276-0.0000 ( 6708 PWs) bands (ev): -42.0634 -42.0634 -27.2853 -27.2853 -10.6806 -10.6806 -9.8102 -9.8102 -9.2896 -9.2896 1.4291 1.4291 3.3477 3.3477 3.8146 3.8146 6.5685 6.5685 10.0312 10.0312 10.1433 10.1433 10.8607 10.8607 k = 0.3190 0.3190-0.0000 ( 6706 PWs) bands (ev): -42.0635 -42.0635 -27.2873 -27.2873 -10.6676 -10.6676 -9.7922 -9.7922 -9.2884 -9.2884 1.3860 1.3860 3.2706 3.2706 3.7457 3.7457 6.6653 6.6653 10.0123 10.0123 10.1436 10.1436 10.9123 10.9123 k = 0.3103 0.3103-0.0000 ( 6706 PWs) bands (ev): -42.0635 -42.0635 -27.2894 -27.2894 -10.6543 -10.6543 -9.7736 -9.7736 -9.2870 -9.2870 1.3408 1.3408 3.1942 3.1942 3.6754 3.6754 6.7649 6.7649 9.9962 9.9962 10.1468 10.1468 10.9668 10.9668 k = 0.3017 0.3017-0.0000 ( 6696 PWs) bands (ev): -42.0635 -42.0635 -27.2916 -27.2916 -10.6407 -10.6407 -9.7545 -9.7545 -9.2855 -9.2855 1.2938 1.2938 3.1189 3.1189 3.6041 3.6041 6.8675 6.8675 9.9828 9.9828 10.1526 10.1526 11.0239 11.0239 k = 0.2931 0.2931-0.0000 ( 6702 PWs) bands (ev): -42.0635 -42.0635 -27.2938 -27.2938 -10.6268 -10.6268 -9.7348 -9.7348 -9.2839 -9.2839 1.2449 1.2449 3.0449 3.0449 3.5319 3.5319 6.9729 6.9729 9.9723 9.9723 10.1611 10.1611 11.0835 11.0835 k = 0.2845 0.2845-0.0000 ( 6702 PWs) bands (ev): -42.0635 -42.0635 -27.2960 -27.2960 -10.6127 -10.6127 -9.7147 -9.7147 -9.2821 -9.2821 1.1942 1.1942 2.9725 2.9725 3.4591 3.4591 7.0812 7.0812 9.9647 9.9647 10.1722 10.1722 11.1453 11.1453 k = 0.2759 0.2759-0.0000 ( 6702 PWs) bands (ev): -42.0635 -42.0635 -27.2982 -27.2982 -10.5984 -10.5984 -9.6941 -9.6941 -9.2801 -9.2801 1.1418 1.1418 2.9019 2.9019 3.3859 3.3859 7.1921 7.1921 9.9601 9.9601 10.1857 10.1857 11.2091 11.2091 k = 0.2672 0.2672-0.0000 ( 6711 PWs) bands (ev): -42.0636 -42.0636 -27.3005 -27.3005 -10.5840 -10.5840 -9.6732 -9.6732 -9.2780 -9.2780 1.0877 1.0877 2.8333 2.8333 3.3125 3.3125 7.3058 7.3058 9.9584 9.9584 10.2015 10.2015 11.2748 11.2748 k = 0.2586 0.2586-0.0000 ( 6711 PWs) bands (ev): -42.0636 -42.0636 -27.3028 -27.3028 -10.5695 -10.5695 -9.6519 -9.6519 -9.2758 -9.2758 1.0322 1.0322 2.7669 2.7669 3.2391 3.2391 7.4220 7.4220 9.9598 9.9598 10.2194 10.2194 11.3420 11.3420 k = 0.2500 0.2500-0.0000 ( 6715 PWs) bands (ev): -42.0636 -42.0636 -27.3050 -27.3050 -10.5549 -10.5549 -9.6304 -9.6304 -9.2733 -9.2733 0.9753 0.9753 2.7029 2.7029 3.1659 3.1659 7.5408 7.5408 9.9642 9.9642 10.2394 10.2394 11.4105 11.4105 k = 0.2414 0.2414-0.0000 ( 6717 PWs) bands (ev): -42.0636 -42.0636 -27.3073 -27.3073 -10.5403 -10.5403 -9.6087 -9.6087 -9.2708 -9.2708 0.9171 0.9171 2.6414 2.6414 3.0931 3.0931 7.6619 7.6619 9.9716 9.9716 10.2612 10.2612 11.4801 11.4801 k = 0.2328 0.2328-0.0000 ( 6713 PWs) bands (ev): -42.0636 -42.0636 -27.3096 -27.3096 -10.5258 -10.5258 -9.5868 -9.5868 -9.2680 -9.2680 0.8580 0.8580 2.5824 2.5824 3.0210 3.0210 7.7853 7.7853 9.9821 9.9821 10.2846 10.2846 11.5503 11.5503 k = 0.2241 0.2241-0.0000 ( 6711 PWs) bands (ev): -42.0637 -42.0637 -27.3118 -27.3118 -10.5114 -10.5114 -9.5649 -9.5649 -9.2651 -9.2651 0.7980 0.7980 2.5261 2.5261 2.9496 2.9496 7.9108 7.9108 9.9955 9.9955 10.3095 10.3095 11.6210 11.6210 k = 0.2155 0.2155-0.0000 ( 6711 PWs) bands (ev): -42.0637 -42.0637 -27.3141 -27.3141 -10.4971 -10.4971 -9.5429 -9.5429 -9.2621 -9.2621 0.7374 0.7374 2.4724 2.4724 2.8793 2.8793 8.0383 8.0383 10.0120 10.0120 10.3358 10.3358 11.6917 11.6917 k = 0.2069 0.2069-0.0000 ( 6721 PWs) bands (ev): -42.0637 -42.0637 -27.3163 -27.3163 -10.4830 -10.4830 -9.5210 -9.5210 -9.2589 -9.2589 0.6764 0.6764 2.4214 2.4214 2.8102 2.8102 8.1676 8.1676 10.0314 10.0314 10.3631 10.3631 11.7621 11.7621 k = 0.1983 0.1983-0.0000 ( 6717 PWs) bands (ev): -42.0637 -42.0637 -27.3185 -27.3185 -10.4692 -10.4692 -9.4992 -9.4992 -9.2555 -9.2555 0.6154 0.6154 2.3730 2.3730 2.7424 2.7424 8.2986 8.2986 10.0536 10.0536 10.3914 10.3914 11.8318 11.8318 k = 0.1897 0.1897-0.0000 ( 6721 PWs) bands (ev): -42.0637 -42.0637 -27.3206 -27.3206 -10.4556 -10.4556 -9.4776 -9.4776 -9.2521 -9.2521 0.5545 0.5545 2.3273 2.3273 2.6762 2.6762 8.4310 8.4310 10.0787 10.0787 10.4203 10.4203 11.9005 11.9005 k = 0.1810 0.1810-0.0000 ( 6715 PWs) bands (ev): -42.0638 -42.0638 -27.3227 -27.3227 -10.4424 -10.4424 -9.4562 -9.4562 -9.2485 -9.2485 0.4940 0.4940 2.2842 2.2842 2.6116 2.6116 8.5646 8.5646 10.1066 10.1066 10.4498 10.4498 11.9677 11.9677 k = 0.1724 0.1724-0.0000 ( 6719 PWs) bands (ev): -42.0638 -42.0638 -27.3247 -27.3247 -10.4295 -10.4295 -9.4351 -9.4351 -9.2448 -9.2448 0.4342 0.4342 2.2436 2.2436 2.5489 2.5489 8.6993 8.6993 10.1371 10.1371 10.4797 10.4797 12.0333 12.0333 k = 0.1638 0.1638-0.0000 ( 6723 PWs) bands (ev): -42.0638 -42.0638 -27.3267 -27.3267 -10.4170 -10.4170 -9.4145 -9.4145 -9.2411 -9.2411 0.3754 0.3754 2.2055 2.2055 2.4883 2.4883 8.8348 8.8348 10.1702 10.1702 10.5096 10.5096 12.0970 12.0970 k = 0.1552 0.1552-0.0000 ( 6727 PWs) bands (ev): -42.0638 -42.0638 -27.3286 -27.3286 -10.4049 -10.4049 -9.3943 -9.3943 -9.2372 -9.2372 0.3179 0.3179 2.1698 2.1698 2.4298 2.4298 8.9708 8.9708 10.2057 10.2057 10.5395 10.5395 12.1582 12.1582 k = 0.1466 0.1466-0.0000 ( 6729 PWs) bands (ev): -42.0638 -42.0638 -27.3305 -27.3305 -10.3934 -10.3934 -9.3747 -9.3747 -9.2334 -9.2334 0.2618 0.2618 2.1365 2.1365 2.3736 2.3736 9.1070 9.1070 10.2435 10.2435 10.5691 10.5691 12.2165 12.2165 k = 0.1379 0.1379-0.0000 ( 6721 PWs) bands (ev): -42.0638 -42.0638 -27.3323 -27.3323 -10.3823 -10.3823 -9.3557 -9.3557 -9.2295 -9.2295 0.2075 0.2075 2.1054 2.1054 2.3199 2.3199 9.2433 9.2433 10.2834 10.2834 10.5982 10.5982 12.2713 12.2713 k = 0.1293 0.1293-0.0000 ( 6717 PWs) bands (ev): -42.0638 -42.0638 -27.3340 -27.3340 -10.3718 -10.3718 -9.3374 -9.3374 -9.2257 -9.2257 0.1552 0.1552 2.0766 2.0766 2.2687 2.2687 9.3791 9.3791 10.3251 10.3251 10.6267 10.6267 12.3221 12.3221 k = 0.1207 0.1207-0.0000 ( 6721 PWs) bands (ev): -42.0639 -42.0639 -27.3356 -27.3356 -10.3619 -10.3619 -9.3199 -9.3199 -9.2219 -9.2219 0.1051 0.1051 2.0499 2.0499 2.2202 2.2202 9.5142 9.5142 10.3686 10.3686 10.6544 10.6544 12.3685 12.3685 k = 0.1121 0.1121-0.0000 ( 6717 PWs) bands (ev): -42.0639 -42.0639 -27.3371 -27.3371 -10.3525 -10.3525 -9.3032 -9.3032 -9.2182 -9.2182 0.0574 0.0574 2.0253 2.0253 2.1746 2.1746 9.6481 9.6481 10.4133 10.4133 10.6812 10.6812 12.4101 12.4101 k = 0.1034 0.1034-0.0000 ( 6727 PWs) bands (ev): -42.0639 -42.0639 -27.3385 -27.3385 -10.3438 -10.3438 -9.2875 -9.2875 -9.2146 -9.2146 0.0124 0.0124 2.0028 2.0028 2.1319 2.1319 9.7804 9.7804 10.4591 10.4591 10.7067 10.7067 12.4465 12.4465 k = 0.0948 0.0948-0.0000 ( 6733 PWs) bands (ev): -42.0639 -42.0639 -27.3398 -27.3398 -10.3357 -10.3357 -9.2727 -9.2727 -9.2111 -9.2111 -0.0297 -0.0297 1.9822 1.9822 2.0921 2.0921 9.9104 9.9104 10.5054 10.5054 10.7311 10.7311 12.4775 12.4775 k = 0.0862 0.0862-0.0000 ( 6733 PWs) bands (ev): -42.0639 -42.0639 -27.3411 -27.3411 -10.3282 -10.3282 -9.2590 -9.2590 -9.2078 -9.2078 -0.0688 -0.0688 1.9636 1.9636 2.0556 2.0556 10.0376 10.0376 10.5519 10.5519 10.7540 10.7540 12.5026 12.5026 k = 0.0776 0.0776-0.0000 ( 6729 PWs) bands (ev): -42.0639 -42.0639 -27.3422 -27.3422 -10.3215 -10.3215 -9.2463 -9.2463 -9.2047 -9.2047 -0.1047 -0.1047 1.9469 1.9469 2.0222 2.0222 10.1611 10.1611 10.5978 10.5978 10.7756 10.7756 12.5213 12.5213 k = 0.0690 0.0690-0.0000 ( 6729 PWs) bands (ev): -42.0639 -42.0639 -27.3432 -27.3432 -10.3154 -10.3154 -9.2349 -9.2349 -9.2019 -9.2019 -0.1372 -0.1372 1.9321 1.9321 1.9921 1.9921 10.2798 10.2798 10.6426 10.6426 10.7956 10.7956 12.5328 12.5328 k = 0.0603 0.0603-0.0000 ( 6725 PWs) bands (ev): -42.0639 -42.0639 -27.3441 -27.3441 -10.3100 -10.3100 -9.2246 -9.2246 -9.1993 -9.1993 -0.1662 -0.1662 1.9190 1.9190 1.9654 1.9654 10.3924 10.3924 10.6856 10.6856 10.8143 10.8143 12.5363 12.5363 k = 0.0517 0.0517-0.0000 ( 6721 PWs) bands (ev): -42.0639 -42.0639 -27.3449 -27.3449 -10.3053 -10.3053 -9.2156 -9.2156 -9.1969 -9.1969 -0.1916 -0.1916 1.9078 1.9078 1.9421 1.9421 10.4970 10.4970 10.7260 10.7260 10.8316 10.8316 12.5311 12.5311 k = 0.0431 0.0431-0.0000 ( 6717 PWs) bands (ev): -42.0639 -42.0639 -27.3455 -27.3455 -10.3013 -10.3013 -9.2079 -9.2079 -9.1949 -9.1949 -0.2133 -0.2133 1.8983 1.8983 1.9223 1.9223 10.5909 10.5909 10.7634 10.7634 10.8476 10.8476 12.5171 12.5171 k = 0.0345 0.0345-0.0000 ( 6707 PWs) bands (ev): -42.0639 -42.0639 -27.3461 -27.3461 -10.2980 -10.2980 -9.2016 -9.2016 -9.1933 -9.1933 -0.2311 -0.2311 1.8906 1.8906 1.9061 1.9061 10.6704 10.6704 10.7981 10.7981 10.8625 10.8625 12.4959 12.4959 k = 0.0259 0.0259-0.0000 ( 6713 PWs) bands (ev): -42.0640 -42.0640 -27.3465 -27.3465 -10.2955 -10.2955 -9.1966 -9.1966 -9.1919 -9.1919 -0.2451 -0.2451 1.8847 1.8847 1.8934 1.8934 10.7302 10.7302 10.8318 10.8318 10.8759 10.8759 12.4710 12.4710 k = 0.0172 0.0172-0.0000 ( 6713 PWs) bands (ev): -42.0640 -42.0640 -27.3468 -27.3468 -10.2936 -10.2936 -9.1931 -9.1931 -9.1910 -9.1910 -0.2551 -0.2551 1.8804 1.8804 1.8843 1.8843 10.7676 10.7676 10.8638 10.8638 10.8869 10.8869 12.4476 12.4476 k = 0.0086 0.0086-0.0000 ( 6697 PWs) bands (ev): -42.0639 -42.0639 -27.3470 -27.3470 -10.2926 -10.2926 -9.1909 -9.1909 -9.1904 -9.1904 -0.2612 -0.2612 1.8778 1.8778 1.8788 1.8788 10.7863 10.7863 10.8880 10.8880 10.8943 10.8943 12.4310 12.4310 k = 0.0000 0.0000 0.0000 ( 6667 PWs) bands (ev): -42.0639 -42.0639 -27.3471 -27.3471 -10.2922 -10.2922 -9.1902 -9.1902 -9.1902 -9.1902 -0.2632 -0.2632 1.8770 1.8770 1.8770 1.8770 10.7919 10.7919 10.8969 10.8969 10.8969 10.8969 12.4250 12.4250 k = 0.0000 0.0000 0.0000 ( 6667 PWs) bands (ev): -42.0639 -42.0639 -27.3471 -27.3471 -10.2922 -10.2922 -9.1902 -9.1902 -9.1902 -9.1902 -0.2632 -0.2632 1.8770 1.8770 1.8770 1.8770 10.7919 10.7919 10.8969 10.8969 10.8969 10.8969 12.4250 12.4250 k = 0.0070 0.0070 0.0070 ( 6691 PWs) bands (ev): -42.0639 -42.0639 -27.3470 -27.3470 -10.2926 -10.2926 -9.1907 -9.1907 -9.1907 -9.1907 -0.2611 -0.2611 1.8783 1.8783 1.8784 1.8784 10.7863 10.7863 10.8877 10.8877 10.8946 10.8946 12.4310 12.4310 k = 0.0141 0.0141 0.0141 ( 6703 PWs) bands (ev): -42.0640 -42.0640 -27.3468 -27.3468 -10.2936 -10.2936 -9.1921 -9.1921 -9.1919 -9.1919 -0.2551 -0.2551 1.8821 1.8821 1.8825 1.8825 10.7668 10.7668 10.8638 10.8638 10.8878 10.8878 12.4474 12.4474 k = 0.0211 0.0211 0.0211 ( 6715 PWs) bands (ev): -42.0640 -42.0640 -27.3465 -27.3465 -10.2955 -10.2955 -9.1945 -9.1945 -9.1941 -9.1941 -0.2450 -0.2450 1.8886 1.8886 1.8895 1.8895 10.7265 10.7265 10.8352 10.8352 10.8763 10.8763 12.4702 12.4702 k = 0.0282 0.0282 0.0282 ( 6712 PWs) bands (ev): -42.0639 -42.0639 -27.3461 -27.3461 -10.2980 -10.2980 -9.1978 -9.1978 -9.1971 -9.1971 -0.2310 -0.2310 1.8975 1.8975 1.8992 1.8992 10.6627 10.6627 10.8087 10.8087 10.8599 10.8599 12.4951 12.4951 k = 0.0352 0.0352 0.0352 ( 6718 PWs) bands (ev): -42.0639 -42.0639 -27.3455 -27.3455 -10.3013 -10.3013 -9.2021 -9.2021 -9.2009 -9.2009 -0.2129 -0.2129 1.9091 1.9091 1.9116 1.9116 10.5804 10.5804 10.7827 10.7827 10.8385 10.8385 12.5191 12.5191 k = 0.0423 0.0423 0.0423 ( 6724 PWs) bands (ev): -42.0639 -42.0639 -27.3449 -27.3449 -10.3052 -10.3052 -9.2073 -9.2073 -9.2056 -9.2056 -0.1909 -0.1909 1.9231 1.9231 1.9268 1.9268 10.4858 10.4858 10.7544 10.7544 10.8116 10.8116 12.5409 12.5409 k = 0.0493 0.0493 0.0493 ( 6724 PWs) bands (ev): -42.0639 -42.0639 -27.3441 -27.3441 -10.3099 -10.3099 -9.2133 -9.2133 -9.2111 -9.2111 -0.1650 -0.1650 1.9397 1.9397 1.9446 1.9446 10.3831 10.3831 10.7221 10.7221 10.7791 10.7791 12.5606 12.5606 k = 0.0563 0.0563 0.0563 ( 6730 PWs) bands (ev): -42.0639 -42.0639 -27.3432 -27.3432 -10.3152 -10.3152 -9.2203 -9.2203 -9.2173 -9.2173 -0.1352 -0.1352 1.9588 1.9588 1.9652 1.9652 10.2750 10.2750 10.6847 10.6847 10.7405 10.7405 12.5786 12.5786 k = 0.0634 0.0634 0.0634 ( 6733 PWs) bands (ev): -42.0639 -42.0639 -27.3421 -27.3421 -10.3212 -10.3212 -9.2280 -9.2280 -9.2244 -9.2244 -0.1015 -0.1015 1.9803 1.9803 1.9884 1.9884 10.1635 10.1635 10.6418 10.6418 10.6957 10.6957 12.5955 12.5955 k = 0.0704 0.0704 0.0704 ( 6733 PWs) bands (ev): -42.0639 -42.0639 -27.3410 -27.3410 -10.3278 -10.3278 -9.2366 -9.2366 -9.2322 -9.2322 -0.0640 -0.0640 2.0043 2.0043 2.0142 2.0142 10.0499 10.0499 10.5930 10.5930 10.6445 10.6445 12.6119 12.6119 k = 0.0775 0.0775 0.0775 ( 6736 PWs) bands (ev): -42.0639 -42.0639 -27.3398 -27.3398 -10.3350 -10.3350 -9.2460 -9.2460 -9.2407 -9.2407 -0.0228 -0.0228 2.0307 2.0307 2.0426 2.0426 9.9354 9.9354 10.5379 10.5379 10.5867 10.5867 12.6282 12.6282 k = 0.0845 0.0845 0.0845 ( 6730 PWs) bands (ev): -42.0639 -42.0639 -27.3384 -27.3384 -10.3428 -10.3428 -9.2561 -9.2561 -9.2499 -9.2499 0.0222 0.0222 2.0595 2.0595 2.0736 2.0736 9.8206 9.8206 10.4765 10.4765 10.5224 10.5224 12.6446 12.6446 k = 0.0915 0.0915 0.0915 ( 6730 PWs) bands (ev): -42.0639 -42.0639 -27.3369 -27.3369 -10.3513 -10.3513 -9.2669 -9.2669 -9.2599 -9.2599 0.0708 0.0708 2.0906 2.0906 2.1071 2.1071 9.7061 9.7061 10.4088 10.4088 10.4516 10.4516 12.6615 12.6615 k = 0.0986 0.0986 0.0986 ( 6748 PWs) bands (ev): -42.0639 -42.0639 -27.3354 -27.3354 -10.3602 -10.3602 -9.2784 -9.2784 -9.2704 -9.2704 0.1230 0.1230 2.1240 2.1240 2.1430 2.1430 9.5924 9.5924 10.3349 10.3349 10.3745 10.3745 12.6790 12.6790 k = 0.1056 0.1056 0.1056 ( 6736 PWs) bands (ev): -42.0639 -42.0639 -27.3337 -27.3337 -10.3697 -10.3697 -9.2906 -9.2906 -9.2816 -9.2816 0.1787 0.1787 2.1597 2.1597 2.1813 2.1813 9.4798 9.4798 10.2550 10.2550 10.2915 10.2915 12.6971 12.6971 k = 0.1127 0.1127 0.1127 ( 6739 PWs) bands (ev): -42.0638 -42.0638 -27.3319 -27.3319 -10.3797 -10.3797 -9.3033 -9.3033 -9.2934 -9.2934 0.2378 0.2378 2.1976 2.1976 2.2220 2.2220 9.3685 9.3685 10.1695 10.1695 10.2029 10.2029 12.7161 12.7161 k = 0.1197 0.1197 0.1197 ( 6727 PWs) bands (ev): -42.0638 -42.0638 -27.3301 -27.3301 -10.3901 -10.3901 -9.3166 -9.3166 -9.3057 -9.3057 0.3003 0.3003 2.2377 2.2377 2.2650 2.2650 9.2588 9.2588 10.0789 10.0789 10.1093 10.1093 12.7358 12.7358 k = 0.1268 0.1268 0.1268 ( 6733 PWs) bands (ev): -42.0638 -42.0638 -27.3281 -27.3281 -10.4010 -10.4010 -9.3304 -9.3304 -9.3186 -9.3186 0.3661 0.3661 2.2799 2.2799 2.3103 2.3103 9.1509 9.1509 9.9835 9.9835 10.0110 10.0110 12.7564 12.7564 k = 0.1338 0.1338 0.1338 ( 6739 PWs) bands (ev): -42.0638 -42.0638 -27.3261 -27.3261 -10.4123 -10.4123 -9.3447 -9.3447 -9.3319 -9.3319 0.4352 0.4352 2.3242 2.3242 2.3577 2.3577 9.0448 9.0448 9.8838 9.8838 9.9086 9.9086 12.7777 12.7777 k = 0.1408 0.1408 0.1408 ( 6733 PWs) bands (ev): -42.0638 -42.0638 -27.3240 -27.3240 -10.4240 -10.4240 -9.3594 -9.3594 -9.3457 -9.3457 0.5073 0.5073 2.3705 2.3705 2.4073 2.4073 8.9407 8.9407 9.7805 9.7805 9.8027 9.8027 12.7999 12.7999 k = 0.1479 0.1479 0.1479 ( 6733 PWs) bands (ev): -42.0638 -42.0638 -27.3218 -27.3218 -10.4360 -10.4360 -9.3745 -9.3745 -9.3599 -9.3599 0.5825 0.5825 2.4188 2.4188 2.4590 2.4590 8.8386 8.8386 9.6740 9.6740 9.6937 9.6937 12.8227 12.8227 k = 0.1549 0.1549 0.1549 ( 6730 PWs) bands (ev): -42.0637 -42.0637 -27.3195 -27.3195 -10.4483 -10.4483 -9.3899 -9.3899 -9.3745 -9.3745 0.6607 0.6607 2.4689 2.4689 2.5126 2.5126 8.7386 8.7386 9.5647 9.5647 9.5822 9.5822 12.8461 12.8461 k = 0.1620 0.1620 0.1620 ( 6736 PWs) bands (ev): -42.0637 -42.0637 -27.3172 -27.3172 -10.4610 -10.4610 -9.4057 -9.4057 -9.3894 -9.3894 0.7417 0.7417 2.5210 2.5210 2.5682 2.5682 8.6408 8.6408 9.4533 9.4533 9.4687 9.4687 12.8699 12.8699 k = 0.1690 0.1690 0.1690 ( 6736 PWs) bands (ev): -42.0637 -42.0637 -27.3148 -27.3148 -10.4738 -10.4738 -9.4216 -9.4216 -9.4047 -9.4047 0.8255 0.8255 2.5748 2.5748 2.6257 2.6257 8.5451 8.5451 9.3401 9.3401 9.3536 9.3536 12.8940 12.8940 k = 0.1761 0.1761 0.1761 ( 6712 PWs) bands (ev): -42.0637 -42.0637 -27.3123 -27.3123 -10.4869 -10.4869 -9.4378 -9.4378 -9.4202 -9.4202 0.9119 0.9119 2.6303 2.6303 2.6850 2.6850 8.4516 8.4516 9.2257 9.2257 9.2374 9.2374 12.9180 12.9180 k = 0.1831 0.1831 0.1831 ( 6715 PWs) bands (ev): -42.0636 -42.0636 -27.3098 -27.3098 -10.5002 -10.5002 -9.4542 -9.4542 -9.4359 -9.4359 1.0010 1.0010 2.6875 2.6875 2.7459 2.7459 8.3603 8.3603 9.1103 9.1103 9.1204 9.1204 12.9415 12.9415 k = 0.1901 0.1901 0.1901 ( 6715 PWs) bands (ev): -42.0636 -42.0636 -27.3073 -27.3073 -10.5136 -10.5136 -9.4707 -9.4707 -9.4518 -9.4518 1.0924 1.0924 2.7463 2.7463 2.8086 2.8086 8.2712 8.2712 8.9944 8.9944 9.0030 9.0030 12.9642 12.9642 k = 0.1972 0.1972 0.1972 ( 6709 PWs) bands (ev): -42.0636 -42.0636 -27.3047 -27.3047 -10.5272 -10.5272 -9.4873 -9.4873 -9.4679 -9.4679 1.1863 1.1863 2.8066 2.8066 2.8728 2.8728 8.1843 8.1843 8.8784 8.8784 8.8856 8.8856 12.9853 12.9853 k = 0.2042 0.2042 0.2042 ( 6703 PWs) bands (ev): -42.0636 -42.0636 -27.3020 -27.3020 -10.5408 -10.5408 -9.5039 -9.5039 -9.4841 -9.4841 1.2824 1.2824 2.8684 2.8684 2.9385 2.9385 8.0996 8.0996 8.7624 8.7624 8.7684 8.7684 13.0040 13.0040 k = 0.2113 0.2113 0.2113 ( 6697 PWs) bands (ev): -42.0636 -42.0636 -27.2993 -27.2993 -10.5546 -10.5546 -9.5205 -9.5205 -9.5004 -9.5004 1.3806 1.3806 2.9315 2.9315 3.0056 3.0056 8.0170 8.0170 8.6469 8.6469 8.6517 8.6517 13.0193 13.0193 k = 0.2183 0.2183 0.2183 ( 6703 PWs) bands (ev): -42.0635 -42.0635 -27.2966 -27.2966 -10.5683 -10.5683 -9.5372 -9.5372 -9.5168 -9.5168 1.4809 1.4809 2.9960 2.9960 3.0740 3.0740 7.9365 7.9365 8.5320 8.5320 8.5359 8.5359 13.0299 13.0299 k = 0.2254 0.2254 0.2254 ( 6697 PWs) bands (ev): -42.0635 -42.0635 -27.2939 -27.2939 -10.5821 -10.5821 -9.5537 -9.5537 -9.5331 -9.5331 1.5831 1.5831 3.0616 3.0616 3.1436 3.1436 7.8581 7.8581 8.4181 8.4181 8.4210 8.4210 13.0343 13.0343 k = 0.2324 0.2324 0.2324 ( 6691 PWs) bands (ev): -42.0635 -42.0635 -27.2911 -27.2911 -10.5958 -10.5958 -9.5702 -9.5702 -9.5495 -9.5495 1.6870 1.6870 3.1285 3.1285 3.2144 3.2144 7.7818 7.7818 8.3053 8.3053 8.3074 8.3074 13.0305 13.0305 k = 0.2394 0.2394 0.2394 ( 6697 PWs) bands (ev): -42.0635 -42.0635 -27.2884 -27.2884 -10.6095 -10.6095 -9.5865 -9.5865 -9.5658 -9.5658 1.7926 1.7926 3.1963 3.1963 3.2863 3.2863 7.7075 7.7075 8.1937 8.1937 8.1951 8.1951 13.0166 13.0166 k = 0.2465 0.2465 0.2465 ( 6698 PWs) bands (ev): -42.0634 -42.0634 -27.2856 -27.2856 -10.6231 -10.6231 -9.6027 -9.6027 -9.5820 -9.5820 1.8998 1.8998 3.2652 3.2652 3.3591 3.3591 7.6352 7.6352 8.0837 8.0837 8.0845 8.0845 12.9908 12.9908 k = 0.2535 0.2535 0.2535 ( 6698 PWs) bands (ev): -42.0634 -42.0634 -27.2828 -27.2828 -10.6366 -10.6366 -9.6187 -9.6187 -9.5981 -9.5981 2.0083 2.0083 3.3349 3.3349 3.4328 3.4328 7.5648 7.5648 7.9753 7.9753 7.9755 7.9755 12.9517 12.9517 k = 0.2606 0.2606 0.2606 ( 6704 PWs) bands (ev): -42.0634 -42.0634 -27.2801 -27.2801 -10.6500 -10.6500 -9.6345 -9.6345 -9.6141 -9.6141 2.1181 2.1181 3.4055 3.4055 3.5072 3.5072 7.4962 7.4962 7.8685 7.8685 7.8687 7.8687 12.8987 12.8987 k = 0.2676 0.2676 0.2676 ( 6704 PWs) bands (ev): -42.0634 -42.0634 -27.2773 -27.2773 -10.6632 -10.6632 -9.6500 -9.6500 -9.6299 -9.6299 2.2290 2.2290 3.4767 3.4767 3.5823 3.5823 7.4295 7.4295 7.7634 7.7634 7.7640 7.7640 12.8323 12.8323 k = 0.2746 0.2746 0.2746 ( 6701 PWs) bands (ev): -42.0634 -42.0634 -27.2745 -27.2745 -10.6763 -10.6763 -9.6653 -9.6653 -9.6455 -9.6455 2.3410 2.3410 3.5486 3.5486 3.6580 3.6580 7.3646 7.3646 7.6605 7.6605 7.6614 7.6614 12.7538 12.7538 k = 0.2817 0.2817 0.2817 ( 6707 PWs) bands (ev): -42.0633 -42.0633 -27.2718 -27.2718 -10.6891 -10.6891 -9.6803 -9.6803 -9.6609 -9.6609 2.4537 2.4537 3.6210 3.6210 3.7341 3.7341 7.3013 7.3013 7.5598 7.5598 7.5609 7.5609 12.6651 12.6651 k = 0.2887 0.2887 0.2887 ( 6707 PWs) bands (ev): -42.0633 -42.0633 -27.2691 -27.2691 -10.7018 -10.7018 -9.6949 -9.6949 -9.6761 -9.6761 2.5672 2.5672 3.6937 3.6937 3.8105 3.8105 7.2396 7.2396 7.4614 7.4614 7.4626 7.4626 12.5685 12.5685 k = 0.2958 0.2958 0.2958 ( 6713 PWs) bands (ev): -42.0633 -42.0633 -27.2664 -27.2664 -10.7142 -10.7142 -9.7093 -9.7093 -9.6909 -9.6909 2.6812 2.6812 3.7668 3.7668 3.8871 3.8871 7.1795 7.1795 7.3654 7.3654 7.3666 7.3666 12.4660 12.4660 k = 0.3028 0.3028 0.3028 ( 6713 PWs) bands (ev): -42.0633 -42.0633 -27.2638 -27.2638 -10.7263 -10.7263 -9.7232 -9.7232 -9.7055 -9.7055 2.7955 2.7955 3.8401 3.8401 3.9638 3.9638 7.1208 7.1208 7.2719 7.2719 7.2731 7.2731 12.3597 12.3597 k = 0.3099 0.3099 0.3099 ( 6719 PWs) bands (ev): -42.0633 -42.0633 -27.2612 -27.2612 -10.7382 -10.7382 -9.7368 -9.7368 -9.7197 -9.7197 2.9101 2.9101 3.9135 3.9135 4.0405 4.0405 7.0635 7.0635 7.1810 7.1810 7.1820 7.1820 12.2511 12.2511 k = 0.3169 0.3169 0.3169 ( 6707 PWs) bands (ev): -42.0632 -42.0632 -27.2587 -27.2587 -10.7497 -10.7497 -9.7501 -9.7501 -9.7336 -9.7336 3.0247 3.0247 3.9869 3.9869 4.1170 4.1170 7.0074 7.0074 7.0926 7.0926 7.0935 7.0935 12.1416 12.1416 k = 0.3239 0.3239 0.3239 ( 6701 PWs) bands (ev): -42.0632 -42.0632 -27.2562 -27.2562 -10.7610 -10.7610 -9.7629 -9.7629 -9.7472 -9.7472 3.1392 3.1392 4.0602 4.0602 4.1933 4.1933 6.9524 6.9524 7.0069 7.0069 7.0077 7.0077 12.0323 12.0323 k = 0.3310 0.3310 0.3310 ( 6713 PWs) bands (ev): -42.0632 -42.0632 -27.2537 -27.2537 -10.7719 -10.7719 -9.7752 -9.7752 -9.7603 -9.7603 3.2534 3.2534 4.1332 4.1332 4.2691 4.2691 6.8976 6.8976 6.9239 6.9239 6.9255 6.9255 11.9242 11.9242 k = 0.3380 0.3380 0.3380 ( 6719 PWs) bands (ev): -42.0632 -42.0632 -27.2513 -27.2513 -10.7824 -10.7824 -9.7872 -9.7872 -9.7731 -9.7731 3.3671 3.3671 4.2058 4.2058 4.3443 4.3443 6.8364 6.8364 6.8436 6.8436 6.8531 6.8531 11.8178 11.8178 k = 0.3451 0.3451 0.3451 ( 6707 PWs) bands (ev): -42.0631 -42.0631 -27.2490 -27.2490 -10.7927 -10.7927 -9.7987 -9.7987 -9.7854 -9.7854 3.4801 3.4801 4.2780 4.2780 4.4187 4.4187 6.7619 6.7619 6.7660 6.7660 6.7978 6.7978 11.7139 11.7139 k = 0.3521 0.3521 0.3521 ( 6713 PWs) bands (ev): -42.0631 -42.0631 -27.2468 -27.2468 -10.8025 -10.8025 -9.8098 -9.8098 -9.7973 -9.7973 3.5923 3.5923 4.3495 4.3495 4.4924 4.4924 6.6870 6.6870 6.6913 6.6913 6.7464 6.7464 11.6129 11.6129 k = 0.3592 0.3592 0.3592 ( 6710 PWs) bands (ev): -42.0631 -42.0631 -27.2446 -27.2446 -10.8120 -10.8120 -9.8203 -9.8203 -9.8088 -9.8088 3.7035 3.7035 4.4203 4.4203 4.5650 4.5650 6.6143 6.6143 6.6193 6.6193 6.6961 6.6961 11.5153 11.5153 k = 0.3662 0.3662 0.3662 ( 6710 PWs) bands (ev): -42.0631 -42.0631 -27.2425 -27.2425 -10.8210 -10.8210 -9.8304 -9.8304 -9.8198 -9.8198 3.8134 3.8134 4.4903 4.4903 4.6364 4.6364 6.5441 6.5441 6.5501 6.5501 6.6466 6.6466 11.4213 11.4213 k = 0.3732 0.3732 0.3732 ( 6716 PWs) bands (ev): -42.0631 -42.0631 -27.2405 -27.2405 -10.8297 -10.8297 -9.8401 -9.8401 -9.8303 -9.8303 3.9218 3.9218 4.5593 4.5593 4.7065 4.7065 6.4765 6.4765 6.4838 6.4838 6.5977 6.5977 11.3312 11.3312 k = 0.3803 0.3803 0.3803 ( 6716 PWs) bands (ev): -42.0631 -42.0631 -27.2385 -27.2385 -10.8379 -10.8379 -9.8492 -9.8492 -9.8403 -9.8403 4.0286 4.0286 4.6273 4.6273 4.7752 4.7752 6.4115 6.4115 6.4202 6.4202 6.5491 6.5491 11.2452 11.2452 k = 0.3873 0.3873 0.3873 ( 6710 PWs) bands (ev): -42.0631 -42.0631 -27.2367 -27.2367 -10.8457 -10.8457 -9.8578 -9.8578 -9.8498 -9.8498 4.1336 4.1336 4.6941 4.6941 4.8422 4.8422 6.3491 6.3491 6.3593 6.3593 6.5009 6.5009 11.1637 11.1637 k = 0.3944 0.3944 0.3944 ( 6716 PWs) bands (ev): -42.0630 -42.0630 -27.2350 -27.2350 -10.8531 -10.8531 -9.8660 -9.8660 -9.8587 -9.8587 4.2365 4.2365 4.7597 4.7597 4.9075 4.9075 6.2893 6.2893 6.3011 6.3011 6.4528 6.4528 11.0866 11.0866 k = 0.4014 0.4014 0.4014 ( 6722 PWs) bands (ev): -42.0630 -42.0630 -27.2333 -27.2333 -10.8600 -10.8600 -9.8736 -9.8736 -9.8672 -9.8672 4.3370 4.3370 4.8240 4.8240 4.9709 4.9709 6.2320 6.2320 6.2456 6.2456 6.4047 6.4047 11.0141 11.0141 k = 0.4085 0.4085 0.4085 ( 6719 PWs) bands (ev): -42.0630 -42.0630 -27.2318 -27.2318 -10.8665 -10.8665 -9.8807 -9.8807 -9.8751 -9.8751 4.4350 4.4350 4.8869 4.8869 5.0323 5.0323 6.1772 6.1772 6.1928 6.1928 6.3564 6.3564 10.9464 10.9464 k = 0.4155 0.4155 0.4155 ( 6719 PWs) bands (ev): -42.0630 -42.0630 -27.2303 -27.2303 -10.8726 -10.8726 -9.8873 -9.8873 -9.8824 -9.8824 4.5301 4.5301 4.9485 4.9485 5.0915 5.0915 6.1249 6.1249 6.1424 6.1424 6.3080 6.3080 10.8835 10.8835 k = 0.4225 0.4225 0.4225 ( 6737 PWs) bands (ev): -42.0630 -42.0630 -27.2290 -27.2290 -10.8781 -10.8781 -9.8934 -9.8934 -9.8892 -9.8892 4.6221 4.6221 5.0087 5.0087 5.1485 5.1485 6.0751 6.0751 6.0944 6.0944 6.2591 6.2591 10.8255 10.8255 k = 0.4296 0.4296 0.4296 ( 6743 PWs) bands (ev): -42.0630 -42.0630 -27.2277 -27.2277 -10.8833 -10.8833 -9.8989 -9.8989 -9.8955 -9.8955 4.7104 4.7104 5.0676 5.0676 5.2032 5.2032 6.0276 6.0276 6.0488 6.0488 6.2098 6.2098 10.7725 10.7725 k = 0.4366 0.4366 0.4366 ( 6725 PWs) bands (ev): -42.0630 -42.0630 -27.2266 -27.2266 -10.8879 -10.8879 -9.9040 -9.9040 -9.9011 -9.9011 4.7948 4.7948 5.1254 5.1254 5.2554 5.2554 5.9826 5.9826 6.0055 6.0055 6.1599 6.1599 10.7245 10.7245 k = 0.4437 0.4437 0.4437 ( 6740 PWs) bands (ev): -42.0630 -42.0630 -27.2256 -27.2256 -10.8920 -10.8920 -9.9085 -9.9085 -9.9062 -9.9062 4.8745 4.8745 5.1822 5.1822 5.3052 5.3052 5.9400 5.9400 5.9642 5.9642 6.1093 6.1093 10.6815 10.6815 k = 0.4507 0.4507 0.4507 ( 6740 PWs) bands (ev): -42.0630 -42.0630 -27.2247 -27.2247 -10.8957 -10.8957 -9.9124 -9.9124 -9.9107 -9.9107 4.9490 4.9490 5.2384 5.2384 5.3525 5.3525 5.8999 5.8999 5.9248 5.9248 6.0581 6.0581 10.6435 10.6435 k = 0.4577 0.4577 0.4577 ( 6740 PWs) bands (ev): -42.0630 -42.0630 -27.2239 -27.2239 -10.8989 -10.8989 -9.9159 -9.9159 -9.9146 -9.9146 5.0173 5.0173 5.2942 5.2942 5.3972 5.3972 5.8626 5.8626 5.8874 5.8874 6.0061 6.0061 10.6106 10.6106 k = 0.4648 0.4648 0.4648 ( 6740 PWs) bands (ev): -42.0630 -42.0630 -27.2233 -27.2233 -10.9016 -10.9016 -9.9188 -9.9188 -9.9179 -9.9179 5.0784 5.0784 5.3498 5.3498 5.4392 5.4392 5.8285 5.8285 5.8518 5.8518 5.9535 5.9535 10.5827 10.5827 k = 0.4718 0.4718 0.4718 ( 6740 PWs) bands (ev): -42.0630 -42.0630 -27.2227 -27.2227 -10.9038 -10.9038 -9.9212 -9.9212 -9.9206 -9.9206 5.1313 5.1313 5.4051 5.4051 5.4782 5.4782 5.7980 5.7980 5.8182 5.8182 5.9007 5.9007 10.5600 10.5600 k = 0.4789 0.4789 0.4789 ( 6740 PWs) bands (ev): -42.0630 -42.0630 -27.2223 -27.2223 -10.9056 -10.9056 -9.9231 -9.9231 -9.9227 -9.9227 5.1747 5.1747 5.4597 5.4597 5.5136 5.5136 5.7722 5.7722 5.7871 5.7871 5.8483 5.8483 10.5423 10.5423 k = 0.4859 0.4859 0.4859 ( 6746 PWs) bands (ev): -42.0630 -42.0630 -27.2220 -27.2220 -10.9068 -10.9068 -9.9244 -9.9244 -9.9242 -9.9242 5.2071 5.2071 5.5116 5.5116 5.5441 5.5441 5.7520 5.7520 5.7599 5.7599 5.7982 5.7982 10.5296 10.5296 k = 0.4930 0.4930 0.4930 ( 6755 PWs) bands (ev): -42.0630 -42.0630 -27.2218 -27.2218 -10.9075 -10.9075 -9.9252 -9.9252 -9.9251 -9.9251 5.2274 5.2274 5.5553 5.5553 5.5664 5.5664 5.7386 5.7386 5.7395 5.7395 5.7563 5.7563 10.5220 10.5220 k = 0.5000 0.5000 0.5000 ( 6776 PWs) bands (ev): -42.0630 -42.0630 -27.2218 -27.2218 -10.9078 -10.9078 -9.9255 -9.9255 -9.9255 -9.9255 5.2343 5.2343 5.5750 5.5750 5.5750 5.5750 5.7315 5.7315 5.7315 5.7315 5.7396 5.7396 10.5195 10.5195 k = 0.5000 0.5000 0.5000 ( 6776 PWs) bands (ev): -42.0630 -42.0630 -27.2218 -27.2218 -10.9078 -10.9078 -9.9255 -9.9255 -9.9255 -9.9255 5.2343 5.2343 5.5750 5.5750 5.5750 5.5750 5.7315 5.7315 5.7315 5.7315 5.7396 5.7396 10.5195 10.5195 k = 0.4914 0.5000 0.4914 ( 6756 PWs) bands (ev): -42.0630 -42.0630 -27.2218 -27.2218 -10.9075 -10.9075 -9.9254 -9.9254 -9.9250 -9.9250 5.2274 5.2274 5.5557 5.5557 5.5660 5.5660 5.7350 5.7350 5.7434 5.7434 5.7560 5.7560 10.5220 10.5220 k = 0.4828 0.5000 0.4828 ( 6748 PWs) bands (ev): -42.0630 -42.0630 -27.2220 -27.2220 -10.9068 -10.9068 -9.9251 -9.9251 -9.9235 -9.9235 5.2073 5.2073 5.5121 5.5121 5.5438 5.5438 5.7396 5.7396 5.7733 5.7733 5.7968 5.7968 10.5296 10.5296 k = 0.4741 0.5000 0.4741 ( 6746 PWs) bands (ev): -42.0630 -42.0630 -27.2223 -27.2223 -10.9056 -10.9056 -9.9247 -9.9247 -9.9211 -9.9211 5.1756 5.1756 5.4589 5.4589 5.5147 5.5147 5.7468 5.7468 5.8136 5.8136 5.8462 5.8462 10.5422 10.5422 k = 0.4655 0.5000 0.4655 ( 6742 PWs) bands (ev): -42.0630 -42.0630 -27.2227 -27.2227 -10.9039 -10.9039 -9.9240 -9.9240 -9.9178 -9.9178 5.1339 5.1339 5.4016 5.4016 5.4812 5.4812 5.7566 5.7566 5.8599 5.8599 5.8990 5.8990 10.5599 10.5599 k = 0.4569 0.5000 0.4569 ( 6742 PWs) bands (ev): -42.0630 -42.0630 -27.2233 -27.2233 -10.9017 -10.9017 -9.9232 -9.9232 -9.9135 -9.9135 5.0838 5.0838 5.3421 5.3421 5.4437 5.4437 5.7693 5.7693 5.9100 5.9100 5.9537 5.9537 10.5826 10.5826 k = 0.4483 0.5000 0.4483 ( 6742 PWs) bands (ev): -42.0630 -42.0630 -27.2239 -27.2239 -10.8990 -10.8990 -9.9222 -9.9222 -9.9082 -9.9082 5.0263 5.0263 5.2816 5.2816 5.4022 5.4022 5.7847 5.7847 5.9628 5.9628 6.0099 6.0099 10.6103 10.6103 k = 0.4397 0.5000 0.4397 ( 6746 PWs) bands (ev): -42.0630 -42.0630 -27.2247 -27.2247 -10.8959 -10.8959 -9.9210 -9.9210 -9.9021 -9.9021 4.9621 4.9621 5.2208 5.2208 5.3564 5.3564 5.8029 5.8029 6.0176 6.0176 6.0678 6.0678 10.6429 10.6429 k = 0.4310 0.5000 0.4310 ( 6742 PWs) bands (ev): -42.0630 -42.0630 -27.2256 -27.2256 -10.8924 -10.8924 -9.9196 -9.9196 -9.8949 -9.8949 4.8915 4.8915 5.1604 5.1604 5.3065 5.3065 5.8239 5.8239 6.0735 6.0735 6.1277 6.1277 10.6805 10.6805 k = 0.4224 0.5000 0.4224 ( 6734 PWs) bands (ev): -42.0630 -42.0630 -27.2266 -27.2266 -10.8884 -10.8884 -9.9180 -9.9180 -9.8869 -9.8869 4.8150 4.8150 5.1005 5.1005 5.2526 5.2526 5.8477 5.8477 6.1301 6.1301 6.1901 6.1901 10.7231 10.7231 k = 0.4138 0.5000 0.4138 ( 6738 PWs) bands (ev): -42.0630 -42.0630 -27.2277 -27.2277 -10.8841 -10.8841 -9.9161 -9.9161 -9.8780 -9.8780 4.7327 4.7327 5.0415 5.0415 5.1952 5.1952 5.8743 5.8743 6.1868 6.1868 6.2556 6.2556 10.7704 10.7704 k = 0.4052 0.5000 0.4052 ( 6734 PWs) bands (ev): -42.0630 -42.0630 -27.2289 -27.2289 -10.8794 -10.8794 -9.9140 -9.9140 -9.8682 -9.8682 4.6451 4.6451 4.9830 4.9830 5.1347 5.1347 5.9037 5.9037 6.2434 6.2434 6.3245 6.3245 10.8225 10.8225 k = 0.3966 0.5000 0.3966 ( 6718 PWs) bands (ev): -42.0630 -42.0630 -27.2302 -27.2302 -10.8743 -10.8743 -9.9116 -9.9116 -9.8576 -9.8576 4.5526 4.5526 4.9246 4.9246 5.0719 5.0719 5.9358 5.9358 6.2995 6.2995 6.3971 6.3971 10.8794 10.8794 k = 0.3879 0.5000 0.3879 ( 6718 PWs) bands (ev): -42.0630 -42.0630 -27.2316 -27.2316 -10.8689 -10.8689 -9.9090 -9.9090 -9.8461 -9.8461 4.4557 4.4557 4.8655 4.8655 5.0080 5.0080 5.9707 5.9707 6.3552 6.3552 6.4737 6.4737 10.9408 10.9408 k = 0.3793 0.5000 0.3793 ( 6718 PWs) bands (ev): -42.0630 -42.0630 -27.2331 -27.2331 -10.8631 -10.8631 -9.9060 -9.9060 -9.8337 -9.8337 4.3550 4.3550 4.8048 4.8048 4.9441 4.9441 6.0083 6.0083 6.4105 6.4105 6.5541 6.5541 11.0066 11.0066 k = 0.3707 0.5000 0.3707 ( 6722 PWs) bands (ev): -42.0630 -42.0630 -27.2347 -27.2347 -10.8572 -10.8572 -9.9028 -9.9028 -9.8206 -9.8206 4.2507 4.2507 4.7412 4.7412 4.8819 4.8819 6.0486 6.0486 6.4654 6.4654 6.6386 6.6386 11.0768 11.0768 k = 0.3621 0.5000 0.3621 ( 6712 PWs) bands (ev): -42.0630 -42.0630 -27.2364 -27.2364 -10.8509 -10.8509 -9.8992 -9.8992 -9.8067 -9.8067 4.1435 4.1435 4.6735 4.6735 4.8226 4.8226 6.0917 6.0917 6.5199 6.5199 6.7272 6.7272 11.1510 11.1510 k = 0.3534 0.5000 0.3534 ( 6720 PWs) bands (ev): -42.0631 -42.0631 -27.2381 -27.2381 -10.8445 -10.8445 -9.8953 -9.8953 -9.7920 -9.7920 4.0337 4.0337 4.6014 4.6014 4.7670 4.7670 6.1375 6.1375 6.5742 6.5742 6.8199 6.8199 11.2291 11.2291 k = 0.3448 0.5000 0.3448 ( 6720 PWs) bands (ev): -42.0631 -42.0631 -27.2399 -27.2399 -10.8379 -10.8379 -9.8911 -9.8911 -9.7766 -9.7766 3.9218 3.9218 4.5250 4.5250 4.7152 4.7152 6.1860 6.1860 6.6282 6.6282 6.9167 6.9167 11.3107 11.3107 k = 0.3362 0.5000 0.3362 ( 6720 PWs) bands (ev): -42.0631 -42.0631 -27.2418 -27.2418 -10.8311 -10.8311 -9.8864 -9.8864 -9.7605 -9.7605 3.8081 3.8081 4.4452 4.4452 4.6667 4.6667 6.2371 6.2371 6.6820 6.6820 7.0178 7.0178 11.3956 11.3956 k = 0.3276 0.5000 0.3276 ( 6708 PWs) bands (ev): -42.0631 -42.0631 -27.2438 -27.2438 -10.8243 -10.8243 -9.8815 -9.8815 -9.7438 -9.7438 3.6930 3.6930 4.3626 4.3626 4.6211 4.6211 6.2910 6.2910 6.7356 6.7356 7.1230 7.1230 11.4832 11.4832 k = 0.3190 0.5000 0.3190 ( 6712 PWs) bands (ev): -42.0631 -42.0631 -27.2458 -27.2458 -10.8174 -10.8174 -9.8761 -9.8761 -9.7264 -9.7264 3.5769 3.5769 4.2780 4.2780 4.5778 4.5778 6.3474 6.3474 6.7892 6.7892 7.2325 7.2325 11.5730 11.5730 k = 0.3103 0.5000 0.3103 ( 6706 PWs) bands (ev): -42.0631 -42.0631 -27.2479 -27.2479 -10.8104 -10.8104 -9.8703 -9.8703 -9.7084 -9.7084 3.4601 3.4601 4.1920 4.1920 4.5365 4.5365 6.4065 6.4065 6.8427 6.8427 7.3462 7.3462 11.6643 11.6643 k = 0.3017 0.5000 0.3017 ( 6724 PWs) bands (ev): -42.0632 -42.0632 -27.2500 -27.2500 -10.8034 -10.8034 -9.8641 -9.8641 -9.6899 -9.6899 3.3429 3.3429 4.1051 4.1051 4.4972 4.4972 6.4682 6.4682 6.8963 6.8963 7.4641 7.4641 11.7561 11.7561 k = 0.2931 0.5000 0.2931 ( 6708 PWs) bands (ev): -42.0632 -42.0632 -27.2521 -27.2521 -10.7964 -10.7964 -9.8575 -9.8575 -9.6709 -9.6709 3.2256 3.2256 4.0175 4.0175 4.4594 4.4594 6.5324 6.5324 6.9500 6.9500 7.5862 7.5862 11.8473 11.8473 k = 0.2845 0.5000 0.2845 ( 6712 PWs) bands (ev): -42.0632 -42.0632 -27.2543 -27.2543 -10.7895 -10.7895 -9.8505 -9.8505 -9.6514 -9.6514 3.1085 3.1085 3.9298 3.9298 4.4233 4.4233 6.5992 6.5992 7.0038 7.0038 7.7125 7.7125 11.9362 11.9362 k = 0.2759 0.5000 0.2759 ( 6700 PWs) bands (ev): -42.0632 -42.0632 -27.2565 -27.2565 -10.7827 -10.7827 -9.8431 -9.8431 -9.6316 -9.6316 2.9919 2.9919 3.8422 3.8422 4.3886 4.3886 6.6685 6.6685 7.0579 7.0579 7.8429 7.8429 12.0208 12.0208 k = 0.2672 0.5000 0.2672 ( 6704 PWs) bands (ev): -42.0632 -42.0632 -27.2587 -27.2587 -10.7760 -10.7760 -9.8353 -9.8353 -9.6113 -9.6113 2.8761 2.8761 3.7549 3.7549 4.3553 4.3553 6.7402 6.7402 7.1124 7.1124 7.9775 7.9775 12.0982 12.0982 k = 0.2586 0.5000 0.2586 ( 6706 PWs) bands (ev): -42.0632 -42.0632 -27.2610 -27.2610 -10.7695 -10.7695 -9.8271 -9.8271 -9.5908 -9.5908 2.7613 2.7613 3.6683 3.6683 4.3234 4.3234 6.8143 6.8143 7.1673 7.1673 8.1160 8.1160 12.1650 12.1650 k = 0.2500 0.5000 0.2500 ( 6718 PWs) bands (ev): -42.0633 -42.0633 -27.2632 -27.2632 -10.7631 -10.7631 -9.8185 -9.8185 -9.5699 -9.5699 2.6478 2.6478 3.5824 3.5824 4.2928 4.2928 6.8909 6.8909 7.2227 7.2227 8.2585 8.2585 12.2168 12.2168 k = 0.2414 0.5000 0.2414 ( 6710 PWs) bands (ev): -42.0633 -42.0633 -27.2655 -27.2655 -10.7569 -10.7569 -9.8096 -9.8096 -9.5489 -9.5489 2.5358 2.5358 3.4977 3.4977 4.2635 4.2635 6.9697 6.9697 7.2787 7.2787 8.4050 8.4050 12.2491 12.2491 k = 0.2328 0.5000 0.2328 ( 6714 PWs) bands (ev): -42.0633 -42.0633 -27.2677 -27.2677 -10.7509 -10.7509 -9.8003 -9.8003 -9.5278 -9.5278 2.4255 2.4255 3.4142 3.4142 4.2354 4.2354 7.0508 7.0508 7.3354 7.3354 8.5552 8.5552 12.2581 12.2581 k = 0.2241 0.5000 0.2241 ( 6710 PWs) bands (ev): -42.0633 -42.0633 -27.2699 -27.2699 -10.7451 -10.7451 -9.7908 -9.7908 -9.5065 -9.5065 2.3171 2.3171 3.3321 3.3321 4.2086 4.2086 7.1340 7.1340 7.3928 7.3928 8.7091 8.7091 12.2417 12.2417 k = 0.2155 0.5000 0.2155 ( 6706 PWs) bands (ev): -42.0633 -42.0633 -27.2721 -27.2721 -10.7396 -10.7396 -9.7809 -9.7809 -9.4853 -9.4853 2.2110 2.2110 3.2517 3.2517 4.1830 4.1830 7.2194 7.2194 7.4511 7.4511 8.8666 8.8666 12.2007 12.2007 k = 0.2069 0.5000 0.2069 ( 6706 PWs) bands (ev): -42.0634 -42.0634 -27.2743 -27.2743 -10.7344 -10.7344 -9.7708 -9.7708 -9.4640 -9.4640 2.1072 2.1072 3.1731 3.1731 4.1585 4.1585 7.3067 7.3067 7.5103 7.5103 9.0275 9.0275 12.1379 12.1379 k = 0.1983 0.5000 0.1983 ( 6704 PWs) bands (ev): -42.0634 -42.0634 -27.2765 -27.2765 -10.7293 -10.7293 -9.7605 -9.7605 -9.4429 -9.4429 2.0060 2.0060 3.0964 3.0964 4.1352 4.1352 7.3960 7.3960 7.5706 7.5706 9.1917 9.1917 12.0574 12.0574 k = 0.1897 0.5000 0.1897 ( 6700 PWs) bands (ev): -42.0634 -42.0634 -27.2786 -27.2786 -10.7246 -10.7246 -9.7501 -9.7501 -9.4220 -9.4220 1.9075 1.9075 3.0218 3.0218 4.1131 4.1131 7.4871 7.4871 7.6319 7.6319 9.3589 9.3589 11.9634 11.9634 k = 0.1810 0.5000 0.1810 ( 6704 PWs) bands (ev): -42.0634 -42.0634 -27.2807 -27.2807 -10.7201 -10.7201 -9.7396 -9.7396 -9.4013 -9.4013 1.8120 1.8120 2.9495 2.9495 4.0921 4.0921 7.5798 7.5798 7.6944 7.6944 9.5290 9.5290 11.8595 11.8595 k = 0.1724 0.5000 0.1724 ( 6684 PWs) bands (ev): -42.0634 -42.0634 -27.2827 -27.2827 -10.7159 -10.7159 -9.7290 -9.7290 -9.3810 -9.3810 1.7196 1.7196 2.8795 2.8795 4.0722 4.0722 7.6740 7.6740 7.7581 7.7581 9.7017 9.7017 11.7484 11.7484 k = 0.1638 0.5000 0.1638 ( 6666 PWs) bands (ev): -42.0634 -42.0634 -27.2846 -27.2846 -10.7120 -10.7120 -9.7184 -9.7184 -9.3610 -9.3610 1.6305 1.6305 2.8121 2.8121 4.0533 4.0533 7.7695 7.7695 7.8232 7.8232 9.8767 9.8767 11.6324 11.6324 k = 0.1552 0.5000 0.1552 ( 6686 PWs) bands (ev): -42.0634 -42.0634 -27.2865 -27.2865 -10.7083 -10.7083 -9.7078 -9.7078 -9.3415 -9.3415 1.5449 1.5449 2.7473 2.7473 4.0356 4.0356 7.8659 7.8659 7.8898 7.8898 10.0535 10.0535 11.5131 11.5131 k = 0.1466 0.5000 0.1466 ( 6694 PWs) bands (ev): -42.0635 -42.0635 -27.2883 -27.2883 -10.7049 -10.7049 -9.6974 -9.6974 -9.3225 -9.3225 1.4629 1.4629 2.6853 2.6853 4.0189 4.0189 7.9557 7.9557 7.9653 7.9653 10.2316 10.2316 11.3918 11.3918 k = 0.1379 0.5000 0.1379 ( 6698 PWs) bands (ev): -42.0635 -42.0635 -27.2901 -27.2901 -10.7017 -10.7017 -9.6871 -9.6871 -9.3041 -9.3041 1.3847 1.3847 2.6262 2.6262 4.0032 4.0032 8.0260 8.0260 8.0625 8.0625 10.4105 10.4105 11.2693 11.2693 k = 0.1293 0.5000 0.1293 ( 6702 PWs) bands (ev): -42.0635 -42.0635 -27.2918 -27.2918 -10.6988 -10.6988 -9.6771 -9.6771 -9.2864 -9.2864 1.3104 1.3104 2.5701 2.5701 3.9885 3.9885 8.0969 8.0969 8.1608 8.1608 10.5894 10.5894 11.1464 11.1464 k = 0.1207 0.5000 0.1207 ( 6700 PWs) bands (ev): -42.0635 -42.0635 -27.2934 -27.2934 -10.6962 -10.6962 -9.6674 -9.6674 -9.2695 -9.2695 1.2402 1.2402 2.5171 2.5171 3.9749 3.9749 8.1692 8.1692 8.2591 8.2591 10.7671 10.7671 11.0238 11.0238 k = 0.1121 0.5000 0.1121 ( 6708 PWs) bands (ev): -42.0635 -42.0635 -27.2949 -27.2949 -10.6937 -10.6937 -9.6581 -9.6581 -9.2533 -9.2533 1.1742 1.1742 2.4673 2.4673 3.9623 3.9623 8.2430 8.2430 8.3569 8.3569 10.8996 10.8996 10.9447 10.9447 k = 0.1034 0.5000 0.1034 ( 6714 PWs) bands (ev): -42.0635 -42.0635 -27.2963 -27.2963 -10.6915 -10.6915 -9.6491 -9.6491 -9.2381 -9.2381 1.1125 1.1125 2.4208 2.4208 3.9506 3.9506 8.3185 8.3185 8.4536 8.4536 10.7798 10.7798 11.1148 11.1148 k = 0.0948 0.5000 0.0948 ( 6714 PWs) bands (ev): -42.0635 -42.0635 -27.2976 -27.2976 -10.6895 -10.6895 -9.6406 -9.6406 -9.2238 -9.2238 1.0553 1.0553 2.3777 2.3777 3.9400 3.9400 8.3954 8.3954 8.5486 8.5486 10.6599 10.6599 11.2800 11.2800 k = 0.0862 0.5000 0.0862 ( 6706 PWs) bands (ev): -42.0635 -42.0635 -27.2988 -27.2988 -10.6877 -10.6877 -9.6327 -9.6327 -9.2105 -9.2105 1.0027 1.0027 2.3381 2.3381 3.9303 3.9303 8.4739 8.4739 8.6412 8.6412 10.5415 10.5415 11.4362 11.4362 k = 0.0776 0.5000 0.0776 ( 6720 PWs) bands (ev): -42.0636 -42.0636 -27.2999 -27.2999 -10.6862 -10.6862 -9.6254 -9.6254 -9.1982 -9.1982 0.9547 0.9547 2.3020 2.3020 3.9215 3.9215 8.5539 8.5539 8.7306 8.7306 10.4249 10.4249 11.5801 11.5801 k = 0.0690 0.5000 0.0690 ( 6720 PWs) bands (ev): -42.0636 -42.0636 -27.3009 -27.3009 -10.6848 -10.6848 -9.6186 -9.6186 -9.1871 -9.1871 0.9115 0.9115 2.2695 2.2695 3.9137 3.9137 8.6352 8.6352 8.8158 8.8158 10.3104 10.3104 11.7079 11.7079 k = 0.0603 0.5000 0.0603 ( 6704 PWs) bands (ev): -42.0636 -42.0636 -27.3018 -27.3018 -10.6836 -10.6836 -9.6126 -9.6126 -9.1772 -9.1772 0.8732 0.8732 2.2407 2.2407 3.9069 3.9069 8.7177 8.7177 8.8956 8.8956 10.1983 10.1983 11.8164 11.8164 k = 0.0517 0.5000 0.0517 ( 6712 PWs) bands (ev): -42.0636 -42.0636 -27.3026 -27.3026 -10.6825 -10.6825 -9.6073 -9.6073 -9.1685 -9.1685 0.8398 0.8398 2.2156 2.2156 3.9009 3.9009 8.8010 8.8010 8.9689 8.9689 10.0891 10.0891 11.9039 11.9039 k = 0.0431 0.5000 0.0431 ( 6712 PWs) bands (ev): -42.0636 -42.0636 -27.3032 -27.3032 -10.6817 -10.6817 -9.6027 -9.6027 -9.1611 -9.1611 0.8114 0.8114 2.1943 2.1943 3.8959 3.8959 8.8845 8.8845 9.0343 9.0343 9.9835 9.9835 11.9707 11.9707 k = 0.0345 0.5000 0.0345 ( 6712 PWs) bands (ev): -42.0636 -42.0636 -27.3038 -27.3038 -10.6810 -10.6810 -9.5989 -9.5989 -9.1550 -9.1550 0.7881 0.7881 2.1768 2.1768 3.8918 3.8918 8.9672 8.9672 9.0905 9.0905 9.8827 9.8827 12.0193 12.0193 k = 0.0259 0.5000 0.0259 ( 6708 PWs) bands (ev): -42.0636 -42.0636 -27.3042 -27.3042 -10.6804 -10.6804 -9.5959 -9.5959 -9.1502 -9.1502 0.7700 0.7700 2.1632 2.1632 3.8886 3.8886 9.0469 9.0469 9.1361 9.1361 9.7888 9.7888 12.0529 12.0529 k = 0.0172 0.5000 0.0172 ( 6716 PWs) bands (ev): -42.0636 -42.0636 -27.3045 -27.3045 -10.6801 -10.6801 -9.5938 -9.5938 -9.1467 -9.1467 0.7570 0.7570 2.1534 2.1534 3.8864 3.8864 9.1189 9.1189 9.1699 9.1699 9.7063 9.7063 12.0745 12.0745 k = 0.0086 0.5000 0.0086 ( 6696 PWs) bands (ev): -42.0636 -42.0636 -27.3047 -27.3047 -10.6798 -10.6798 -9.5925 -9.5925 -9.1447 -9.1447 0.7492 0.7492 2.1475 2.1475 3.8850 3.8850 9.1729 9.1729 9.1918 9.1918 9.6449 9.6449 12.0865 12.0865 k = 0.0000 0.5000-0.0000 ( 6696 PWs) bands (ev): -42.0636 -42.0636 -27.3047 -27.3047 -10.6797 -10.6797 -9.5921 -9.5921 -9.1440 -9.1440 0.7465 0.7465 2.1456 2.1456 3.8845 3.8845 9.1909 9.1909 9.2027 9.2027 9.6208 9.6208 12.0903 12.0903 k = 0.5000 0.5000-0.0000 ( 6728 PWs) bands (ev): -42.0633 -42.0633 -27.2629 -27.2629 -10.8208 -10.8208 -9.9983 -9.9983 -9.2982 -9.2982 1.8605 1.8605 4.4519 4.4519 4.6776 4.6776 5.3500 5.3500 10.4463 10.4463 10.4517 10.4517 10.5565 10.5565 k = 0.5000 0.5000 0.0122 ( 6728 PWs) bands (ev): -42.0633 -42.0633 -27.2628 -27.2628 -10.8209 -10.8209 -9.9981 -9.9981 -9.2993 -9.2993 1.8647 1.8647 4.4524 4.4524 4.6781 4.6781 5.3505 5.3505 10.3135 10.3135 10.3241 10.3241 10.6916 10.6916 k = 0.5000 0.5000 0.0244 ( 6704 PWs) bands (ev): -42.0633 -42.0633 -27.2626 -27.2626 -10.8210 -10.8210 -9.9978 -9.9978 -9.3028 -9.3028 1.8772 1.8772 4.4541 4.4541 4.6795 4.6795 5.3519 5.3519 10.1404 10.1404 10.1524 10.1524 10.8720 10.8720 k = 0.5000 0.5000 0.0366 ( 6712 PWs) bands (ev): -42.0633 -42.0633 -27.2623 -27.2623 -10.8212 -10.8212 -9.9973 -9.9973 -9.3085 -9.3085 1.8981 1.8981 4.4568 4.4568 4.6819 4.6819 5.3543 5.3543 9.9672 9.9672 9.9799 9.9799 11.0572 11.0572 k = 0.5000 0.5000 0.0488 ( 6704 PWs) bands (ev): -42.0632 -42.0632 -27.2619 -27.2619 -10.8215 -10.8215 -9.9966 -9.9966 -9.3165 -9.3165 1.9271 1.9271 4.4606 4.4606 4.6853 4.6853 5.3577 5.3577 9.7959 9.7959 9.8094 9.8094 11.2451 11.2451 k = 0.5000 0.5000 0.0610 ( 6704 PWs) bands (ev): -42.0632 -42.0632 -27.2614 -27.2614 -10.8219 -10.8219 -9.9956 -9.9956 -9.3266 -9.3266 1.9642 1.9642 4.4655 4.4655 4.6896 4.6896 5.3619 5.3619 9.6272 9.6272 9.6413 9.6413 11.4353 11.4353 k = 0.5000 0.5000 0.0732 ( 6708 PWs) bands (ev): -42.0632 -42.0632 -27.2607 -27.2607 -10.8224 -10.8224 -9.9945 -9.9945 -9.3388 -9.3388 2.0094 2.0094 4.4716 4.4716 4.6949 4.6949 5.3671 5.3671 9.4610 9.4610 9.4759 9.4759 11.6275 11.6275 k = 0.5000 0.5000 0.0854 ( 6700 PWs) bands (ev): -42.0632 -42.0632 -27.2600 -27.2600 -10.8230 -10.8230 -9.9932 -9.9932 -9.3528 -9.3528 2.0623 2.0623 4.4787 4.4787 4.7011 4.7011 5.3732 5.3732 9.2977 9.2977 9.3133 9.3133 11.8214 11.8214 k = 0.5000 0.5000 0.0976 ( 6684 PWs) bands (ev): -42.0632 -42.0632 -27.2591 -27.2591 -10.8237 -10.8237 -9.9917 -9.9917 -9.3687 -9.3687 2.1228 2.1228 4.4870 4.4870 4.7084 4.7084 5.3802 5.3802 9.1372 9.1372 9.1536 9.1536 12.0169 12.0169 k = 0.5000 0.5000 0.1098 ( 6692 PWs) bands (ev): -42.0632 -42.0632 -27.2582 -27.2582 -10.8246 -10.8246 -9.9900 -9.9900 -9.3863 -9.3863 2.1908 2.1908 4.4963 4.4963 4.7166 4.7166 5.3880 5.3880 8.9797 8.9797 8.9970 8.9970 12.2137 12.2137 k = 0.5000 0.5000 0.1220 ( 6700 PWs) bands (ev): -42.0632 -42.0632 -27.2571 -27.2571 -10.8255 -10.8255 -9.9882 -9.9882 -9.4054 -9.4054 2.2658 2.2658 4.5069 4.5069 4.7259 4.7259 5.3966 5.3966 8.8251 8.8251 8.8434 8.8434 12.3785 12.3785 k = 0.5000 0.5000 0.1341 ( 6700 PWs) bands (ev): -42.0632 -42.0632 -27.2560 -27.2560 -10.8267 -10.8267 -9.9862 -9.9862 -9.4258 -9.4258 2.3478 2.3478 4.5185 4.5185 4.7361 4.7361 5.4060 5.4060 8.6735 8.6735 8.6929 8.6929 12.2956 12.2956 k = 0.5000 0.5000 0.1463 ( 6700 PWs) bands (ev): -42.0632 -42.0632 -27.2548 -27.2548 -10.8280 -10.8280 -9.9841 -9.9841 -9.4474 -9.4474 2.4363 2.4363 4.5314 4.5314 4.7474 4.7474 5.4162 5.4162 8.5251 8.5251 8.5455 8.5455 12.2102 12.2102 k = 0.5000 0.5000 0.1585 ( 6696 PWs) bands (ev): -42.0632 -42.0632 -27.2535 -27.2535 -10.8295 -10.8295 -9.9818 -9.9818 -9.4700 -9.4700 2.5310 2.5310 4.5454 4.5454 4.7597 4.7597 5.4271 5.4271 8.3797 8.3797 8.4014 8.4014 12.1230 12.1230 k = 0.5000 0.5000 0.1707 ( 6696 PWs) bands (ev): -42.0632 -42.0632 -27.2522 -27.2522 -10.8311 -10.8311 -9.9794 -9.9794 -9.4934 -9.4934 2.6317 2.6317 4.5607 4.5607 4.7730 4.7730 5.4386 5.4386 8.2375 8.2375 8.2604 8.2604 12.0348 12.0348 k = 0.5000 0.5000 0.1829 ( 6700 PWs) bands (ev): -42.0632 -42.0632 -27.2508 -27.2508 -10.8330 -10.8330 -9.9770 -9.9770 -9.5174 -9.5174 2.7379 2.7379 4.5771 4.5771 4.7875 4.7875 5.4508 5.4508 8.0984 8.0984 8.1227 8.1227 11.9460 11.9460 k = 0.5000 0.5000 0.1951 ( 6708 PWs) bands (ev): -42.0632 -42.0632 -27.2493 -27.2493 -10.8350 -10.8350 -9.9744 -9.9744 -9.5418 -9.5418 2.8492 2.8492 4.5949 4.5949 4.8030 4.8030 5.4635 5.4635 7.9625 7.9625 7.9883 7.9883 11.8573 11.8573 k = 0.5000 0.5000 0.2073 ( 6700 PWs) bands (ev): -42.0631 -42.0631 -27.2478 -27.2478 -10.8373 -10.8373 -9.9717 -9.9717 -9.5665 -9.5665 2.9652 2.9652 4.6139 4.6139 4.8196 4.8196 5.4767 5.4767 7.8298 7.8298 7.8572 7.8572 11.7690 11.7690 k = 0.5000 0.5000 0.2195 ( 6700 PWs) bands (ev): -42.0631 -42.0631 -27.2463 -27.2463 -10.8398 -10.8398 -9.9690 -9.9690 -9.5913 -9.5913 3.0855 3.0855 4.6342 4.6342 4.8374 4.8374 5.4903 5.4903 7.7004 7.7004 7.7293 7.7293 11.6816 11.6816 k = 0.5000 0.5000 0.2317 ( 6708 PWs) bands (ev): -42.0631 -42.0631 -27.2447 -27.2447 -10.8425 -10.8425 -9.9663 -9.9663 -9.6160 -9.6160 3.2095 3.2095 4.6559 4.6559 4.8563 4.8563 5.5044 5.5044 7.5742 7.5742 7.6048 7.6048 11.5955 11.5955 k = 0.5000 0.5000 0.2439 ( 6696 PWs) bands (ev): -42.0631 -42.0631 -27.2432 -27.2432 -10.8454 -10.8454 -9.9635 -9.9635 -9.6405 -9.6405 3.3368 3.3368 4.6790 4.6790 4.8764 4.8764 5.5187 5.5187 7.4512 7.4512 7.4836 7.4836 11.5111 11.5111 k = 0.5000 0.5000 0.2561 ( 6696 PWs) bands (ev): -42.0631 -42.0631 -27.2416 -27.2416 -10.8485 -10.8485 -9.9607 -9.9607 -9.6646 -9.6646 3.4668 3.4668 4.7036 4.7036 4.8977 4.8977 5.5332 5.5332 7.3315 7.3315 7.3657 7.3657 11.4286 11.4286 k = 0.5000 0.5000 0.2683 ( 6700 PWs) bands (ev): -42.0631 -42.0631 -27.2400 -27.2400 -10.8518 -10.8518 -9.9579 -9.9579 -9.6881 -9.6881 3.5988 3.5988 4.7296 4.7296 4.9202 4.9202 5.5479 5.5479 7.2151 7.2151 7.2510 7.2510 11.3483 11.3483 k = 0.5000 0.5000 0.2805 ( 6700 PWs) bands (ev): -42.0631 -42.0631 -27.2385 -27.2385 -10.8553 -10.8553 -9.9552 -9.9552 -9.7109 -9.7109 3.7321 3.7321 4.7573 4.7573 4.9441 4.9441 5.5627 5.5627 7.1019 7.1019 7.1397 7.1397 11.2705 11.2705 k = 0.5000 0.5000 0.2927 ( 6716 PWs) bands (ev): -42.0631 -42.0631 -27.2369 -27.2369 -10.8589 -10.8589 -9.9525 -9.9525 -9.7330 -9.7330 3.8661 3.8661 4.7868 4.7868 4.9692 4.9692 5.5774 5.5774 6.9920 6.9920 7.0317 7.0317 11.1955 11.1955 k = 0.5000 0.5000 0.3049 ( 6708 PWs) bands (ev): -42.0630 -42.0630 -27.2354 -27.2354 -10.8627 -10.8627 -9.9498 -9.9498 -9.7541 -9.7541 3.9999 3.9999 4.8181 4.8181 4.9957 4.9957 5.5920 5.5920 6.8854 6.8854 6.9270 6.9270 11.1235 11.1235 k = 0.5000 0.5000 0.3171 ( 6708 PWs) bands (ev): -42.0630 -42.0630 -27.2340 -27.2340 -10.8666 -10.8666 -9.9472 -9.9472 -9.7743 -9.7743 4.1326 4.1326 4.8514 4.8514 5.0236 5.0236 5.6064 5.6064 6.7821 6.7821 6.8255 6.8255 11.0547 11.0547 k = 0.5000 0.5000 0.3293 ( 6712 PWs) bands (ev): -42.0630 -42.0630 -27.2325 -27.2325 -10.8706 -10.8706 -9.9447 -9.9447 -9.7934 -9.7934 4.2630 4.2630 4.8872 4.8872 5.0529 5.0529 5.6205 5.6205 6.6820 6.6820 6.7272 6.7272 10.9893 10.9893 k = 0.5000 0.5000 0.3415 ( 6720 PWs) bands (ev): -42.0630 -42.0630 -27.2312 -27.2312 -10.8746 -10.8746 -9.9423 -9.9423 -9.8113 -9.8113 4.3898 4.3898 4.9256 4.9256 5.0836 5.0836 5.6342 5.6342 6.5853 6.5853 6.6322 6.6322 10.9275 10.9275 k = 0.5000 0.5000 0.3537 ( 6720 PWs) bands (ev): -42.0630 -42.0630 -27.2299 -27.2299 -10.8785 -10.8785 -9.9400 -9.9400 -9.8280 -9.8280 4.5117 4.5117 4.9674 4.9674 5.1159 5.1159 5.6474 5.6474 6.4919 6.4919 6.5403 6.5403 10.8694 10.8694 k = 0.5000 0.5000 0.3659 ( 6720 PWs) bands (ev): -42.0630 -42.0630 -27.2287 -27.2287 -10.8824 -10.8824 -9.9378 -9.9378 -9.8435 -9.8435 4.6266 4.6266 5.0134 5.0134 5.1498 5.1498 5.6600 5.6600 6.4019 6.4019 6.4516 6.4516 10.8154 10.8154 k = 0.5000 0.5000 0.3780 ( 6736 PWs) bands (ev): -42.0630 -42.0630 -27.2275 -27.2275 -10.8862 -10.8862 -9.9358 -9.9358 -9.8577 -9.8577 4.7324 4.7324 5.0645 5.0645 5.1852 5.1852 5.6719 5.6719 6.3153 6.3153 6.3661 6.3661 10.7654 10.7654 k = 0.5000 0.5000 0.3902 ( 6744 PWs) bands (ev): -42.0630 -42.0630 -27.2265 -27.2265 -10.8899 -10.8899 -9.9339 -9.9339 -9.8705 -9.8705 4.8272 4.8272 5.1215 5.1215 5.2222 5.2222 5.6830 5.6830 6.2323 6.2323 6.2836 6.2836 10.7197 10.7197 k = 0.5000 0.5000 0.4024 ( 6740 PWs) bands (ev): -42.0630 -42.0630 -27.2255 -27.2255 -10.8933 -10.8933 -9.9322 -9.9322 -9.8821 -9.8821 4.9097 4.9097 5.1844 5.1844 5.2609 5.2609 5.6932 5.6932 6.1529 6.1529 6.2043 6.2043 10.6784 10.6784 k = 0.5000 0.5000 0.4146 ( 6748 PWs) bands (ev): -42.0630 -42.0630 -27.2247 -27.2247 -10.8965 -10.8965 -9.9306 -9.9306 -9.8922 -9.8922 4.9803 4.9803 5.2514 5.2514 5.3012 5.3012 5.7024 5.7024 6.0774 6.0774 6.1281 6.1281 10.6417 10.6417 k = 0.5000 0.5000 0.4268 ( 6740 PWs) bands (ev): -42.0630 -42.0630 -27.2239 -27.2239 -10.8993 -10.8993 -9.9293 -9.9293 -9.9011 -9.9011 5.0409 5.0409 5.3190 5.3190 5.3431 5.3431 5.7106 5.7106 6.0061 6.0061 6.0551 6.0551 10.6096 10.6096 k = 0.5000 0.5000 0.4390 ( 6740 PWs) bands (ev): -42.0630 -42.0630 -27.2233 -27.2233 -10.9018 -10.9018 -9.9281 -9.9281 -9.9085 -9.9085 5.0935 5.0935 5.3837 5.3837 5.3865 5.3865 5.7177 5.7177 5.9395 5.9395 5.9854 5.9854 10.5822 10.5822 k = 0.5000 0.5000 0.4512 ( 6740 PWs) bands (ev): -42.0630 -42.0630 -27.2227 -27.2227 -10.9039 -10.9039 -9.9272 -9.9272 -9.9146 -9.9146 5.1391 5.1391 5.4311 5.4311 5.4424 5.4424 5.7235 5.7235 5.8784 5.8784 5.9192 5.9192 10.5598 10.5598 k = 0.5000 0.5000 0.4634 ( 6748 PWs) bands (ev): -42.0630 -42.0630 -27.2223 -27.2223 -10.9056 -10.9056 -9.9264 -9.9264 -9.9194 -9.9194 5.1777 5.1777 5.4763 5.4763 5.4932 5.4932 5.7281 5.7281 5.8238 5.8238 5.8573 5.8573 10.5422 10.5422 k = 0.5000 0.5000 0.4756 ( 6756 PWs) bands (ev): -42.0630 -42.0630 -27.2220 -27.2220 -10.9068 -10.9068 -9.9259 -9.9259 -9.9227 -9.9227 5.2078 5.2078 5.5203 5.5203 5.5344 5.5344 5.7314 5.7314 5.7778 5.7778 5.8014 5.8014 10.5296 10.5296 k = 0.5000 0.5000 0.4878 ( 6764 PWs) bands (ev): -42.0630 -42.0630 -27.2218 -27.2218 -10.9075 -10.9075 -9.9256 -9.9256 -9.9248 -9.9248 5.2274 5.2274 5.5579 5.5579 5.5637 5.5637 5.7330 5.7330 5.7445 5.7445 5.7570 5.7570 10.5220 10.5220 k = 0.5000 0.5000 0.5000 ( 6776 PWs) bands (ev): -42.0630 -42.0630 -27.2218 -27.2218 -10.9078 -10.9078 -9.9255 -9.9255 -9.9255 -9.9255 5.2343 5.2343 5.5750 5.5750 5.5750 5.5750 5.7315 5.7315 5.7315 5.7315 5.7396 5.7396 10.5195 10.5195 Writing output data file SrLiH3.save init_run : 0.18s CPU 0.34s WALL ( 1 calls) electrons : 54.58s CPU 55.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 54.58s CPU 55.53s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 316 calls) cegterg : 47.96s CPU 48.55s WALL ( 345 calls) Called by sum_band: Called by *egterg: h_psi : 35.36s CPU 35.90s WALL ( 5019 calls) s_psi : 0.77s CPU 0.80s WALL ( 5019 calls) g_psi : 0.12s CPU 0.14s WALL ( 4358 calls) cdiaghg : 12.08s CPU 12.21s WALL ( 4674 calls) cegterg:over : 1.57s CPU 1.61s WALL ( 4358 calls) cegterg:upda : 1.62s CPU 1.58s WALL ( 4358 calls) cegterg:last : 0.86s CPU 0.93s WALL ( 975 calls) cdiaghg:chol : 0.71s CPU 0.71s WALL ( 4674 calls) cdiaghg:inve : 0.21s CPU 0.20s WALL ( 4674 calls) cdiaghg:para : 0.87s CPU 0.81s WALL ( 9348 calls) Called by h_psi: h_psi:vloc : 33.27s CPU 33.92s WALL ( 5019 calls) h_psi:vnl : 2.02s CPU 1.90s WALL ( 5019 calls) add_vuspsi : 0.96s CPU 0.93s WALL ( 5019 calls) General routines calbec : 1.04s CPU 0.96s WALL ( 5019 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 31.34s CPU 32.07s WALL ( 293572 calls) davcio : 0.09s CPU 0.15s WALL ( 632 calls) Parallel routines fft_scatter : 11.07s CPU 11.38s WALL ( 293587 calls) PWSCF : 1m 4.72s CPU 1m13.77s WALL This run was terminated on: 19:13:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=