Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:25 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: ./Li3BrO.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 53 15 1765 1765 269 Max 55 55 16 1767 1767 274 Sum 1933 1933 553 63581 63581 9771 bravais-lattice index = 14 lattice parameter (alat) = 7.6647 a.u. unit-cell volume = 450.2880 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 22.00 number of Kohn-Sham states= 30 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)= 7.664729 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Br 7.00 79.90400 Br( 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= 301 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033223 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033223 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033223 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033223 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033223 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033223 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033223 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033223 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033223 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033223 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033223 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033223 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033223 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033223 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033223 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033223 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033223 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033223 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033223 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033223 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033223 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033223 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033223 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033223 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033223 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033223 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033223 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033223 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033223 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033223 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033223 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033223 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033223 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033223 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033223 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033223 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033223 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033223 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033223 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033223 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033223 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033223 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033223 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033223 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033223 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033223 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033223 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033223 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033223 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033223 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033223 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033223 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033223 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033223 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033223 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033223 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033223 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033223 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033223 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033223 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033223 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033223 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033223 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033223 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033223 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033223 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033223 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033223 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033223 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033223 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033223 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033223 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033223 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033223 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033223 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033223 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033223 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033223 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033223 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033223 k( 82) = ( 0.4909091 0.4909091 -0.0000000), wk = 0.0033223 k( 83) = ( 0.4818182 0.4818182 -0.0000000), wk = 0.0033223 k( 84) = ( 0.4727273 0.4727273 -0.0000000), wk = 0.0033223 k( 85) = ( 0.4636364 0.4636364 -0.0000000), wk = 0.0033223 k( 86) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0033223 k( 87) = ( 0.4454546 0.4454545 -0.0000000), wk = 0.0033223 k( 88) = ( 0.4363636 0.4363636 -0.0000000), wk = 0.0033223 k( 89) = ( 0.4272727 0.4272727 -0.0000000), wk = 0.0033223 k( 90) = ( 0.4181818 0.4181818 -0.0000000), wk = 0.0033223 k( 91) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0033223 k( 92) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0033223 k( 93) = ( 0.3909091 0.3909091 -0.0000000), wk = 0.0033223 k( 94) = ( 0.3818182 0.3818182 -0.0000000), wk = 0.0033223 k( 95) = ( 0.3727273 0.3727273 -0.0000000), wk = 0.0033223 k( 96) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0033223 k( 97) = ( 0.3545454 0.3545454 -0.0000000), wk = 0.0033223 k( 98) = ( 0.3454546 0.3454545 -0.0000000), wk = 0.0033223 k( 99) = ( 0.3363636 0.3363636 -0.0000000), wk = 0.0033223 k( 100) = ( 0.3272727 0.3272727 -0.0000000), wk = 0.0033223 k( 101) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0033223 k( 102) = ( 0.3090909 0.3090909 -0.0000000), wk = 0.0033223 k( 103) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0033223 k( 104) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0033223 k( 105) = ( 0.2818182 0.2818182 -0.0000000), wk = 0.0033223 k( 106) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0033223 k( 107) = ( 0.2636364 0.2636364 -0.0000000), wk = 0.0033223 k( 108) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0033223 k( 109) = ( 0.2454545 0.2454545 -0.0000000), wk = 0.0033223 k( 110) = ( 0.2363636 0.2363636 -0.0000000), wk = 0.0033223 k( 111) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0033223 k( 112) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0033223 k( 113) = ( 0.2090909 0.2090909 -0.0000000), wk = 0.0033223 k( 114) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0033223 k( 115) = ( 0.1909091 0.1909091 -0.0000000), wk = 0.0033223 k( 116) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0033223 k( 117) = ( 0.1727273 0.1727273 -0.0000000), wk = 0.0033223 k( 118) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0033223 k( 119) = ( 0.1545455 0.1545454 -0.0000000), wk = 0.0033223 k( 120) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0033223 k( 121) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0033223 k( 122) = ( 0.1272727 0.1272727 -0.0000000), wk = 0.0033223 k( 123) = ( 0.1181818 0.1181818 -0.0000000), wk = 0.0033223 k( 124) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0033223 k( 125) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0033223 k( 126) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0033223 k( 127) = ( 0.0818182 0.0818182 -0.0000000), wk = 0.0033223 k( 128) = ( 0.0727273 0.0727273 -0.0000000), wk = 0.0033223 k( 129) = ( 0.0636364 0.0636364 -0.0000000), wk = 0.0033223 k( 130) = ( 0.0545455 0.0545454 -0.0000000), wk = 0.0033223 k( 131) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0033223 k( 132) = ( 0.0363636 0.0363636 -0.0000000), wk = 0.0033223 k( 133) = ( 0.0272727 0.0272727 -0.0000000), wk = 0.0033223 k( 134) = ( 0.0181818 0.0181818 -0.0000000), wk = 0.0033223 k( 135) = ( 0.0090909 0.0090909 -0.0000000), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0033223 k( 139) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0033223 k( 140) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0033223 k( 141) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0033223 k( 142) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0033223 k( 143) = ( 0.0441177 0.0441176 0.0441176), wk = 0.0033223 k( 144) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0033223 k( 145) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0033223 k( 146) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0033223 k( 147) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0033223 k( 148) = ( 0.0808824 0.0808823 0.0808823), wk = 0.0033223 k( 149) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0033223 k( 150) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0033223 k( 151) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0033223 k( 152) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0033223 k( 153) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0033223 k( 154) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0033223 k( 155) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0033223 k( 156) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0033223 k( 157) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0033223 k( 158) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0033223 k( 159) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0033223 k( 160) = ( 0.1691177 0.1691176 0.1691176), wk = 0.0033223 k( 161) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0033223 k( 162) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0033223 k( 163) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0033223 k( 164) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0033223 k( 165) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0033223 k( 166) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0033223 k( 167) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0033223 k( 168) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0033223 k( 169) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0033223 k( 170) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0033223 k( 171) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033223 k( 172) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0033223 k( 173) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0033223 k( 174) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0033223 k( 175) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0033223 k( 176) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0033223 k( 177) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0033223 k( 178) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0033223 k( 179) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0033223 k( 180) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0033223 k( 181) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0033223 k( 182) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0033223 k( 183) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0033223 k( 184) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0033223 k( 185) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0033223 k( 186) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0033223 k( 187) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0033223 k( 188) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0033223 k( 189) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0033223 k( 190) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0033223 k( 191) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0033223 k( 192) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0033223 k( 193) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0033223 k( 194) = ( 0.4191177 0.4191176 0.4191176), wk = 0.0033223 k( 195) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0033223 k( 196) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0033223 k( 197) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0033223 k( 198) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0033223 k( 199) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0033223 k( 200) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0033223 k( 201) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0033223 k( 202) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0033223 k( 203) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0033223 k( 204) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0033223 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 207) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033223 k( 208) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033223 k( 209) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033223 k( 210) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033223 k( 211) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0033223 k( 212) = ( 0.4454546 0.5000000 0.4454545), wk = 0.0033223 k( 213) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033223 k( 214) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033223 k( 215) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033223 k( 216) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033223 k( 217) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033223 k( 218) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033223 k( 219) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033223 k( 220) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033223 k( 221) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033223 k( 222) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033223 k( 223) = ( 0.3454546 0.5000000 0.3454545), wk = 0.0033223 k( 224) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033223 k( 225) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033223 k( 226) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033223 k( 227) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033223 k( 228) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033223 k( 229) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033223 k( 230) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033223 k( 231) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033223 k( 232) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033223 k( 233) = ( 0.2545455 0.5000000 0.2545454), wk = 0.0033223 k( 234) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033223 k( 235) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033223 k( 236) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033223 k( 237) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033223 k( 238) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033223 k( 239) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033223 k( 240) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033223 k( 241) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033223 k( 242) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033223 k( 243) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033223 k( 244) = ( 0.1545455 0.5000000 0.1545454), wk = 0.0033223 k( 245) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033223 k( 246) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033223 k( 247) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033223 k( 248) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033223 k( 249) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033223 k( 250) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033223 k( 251) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033223 k( 252) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033223 k( 253) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033223 k( 254) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033223 k( 255) = ( 0.0545455 0.5000000 0.0545454), wk = 0.0033223 k( 256) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0033223 k( 257) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033223 k( 258) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033223 k( 259) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033223 k( 260) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033223 k( 261) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033223 k( 262) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033223 k( 263) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033223 k( 264) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033223 k( 265) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033223 k( 266) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033223 k( 267) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033223 k( 268) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033223 k( 269) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033223 k( 270) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033223 k( 271) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033223 k( 272) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033223 k( 273) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033223 k( 274) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033223 k( 275) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033223 k( 276) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033223 k( 277) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033223 k( 278) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033223 k( 279) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033223 k( 280) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033223 k( 281) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033223 k( 282) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033223 k( 283) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033223 k( 284) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033223 k( 285) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033223 k( 286) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033223 k( 287) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033223 k( 288) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033223 k( 289) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033223 k( 290) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033223 k( 291) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033223 k( 292) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033223 k( 293) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033223 k( 294) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033223 k( 295) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033223 k( 296) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033223 k( 297) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033223 k( 298) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033223 k( 299) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033223 k( 300) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033223 k( 301) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033223 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033223 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033223 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033223 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033223 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033223 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033223 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033223 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033223 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033223 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033223 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033223 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033223 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033223 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033223 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033223 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033223 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033223 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033223 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033223 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033223 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033223 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033223 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033223 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033223 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033223 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033223 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033223 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033223 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033223 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033223 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033223 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033223 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033223 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033223 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033223 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033223 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033223 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033223 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033223 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033223 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033223 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033223 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033223 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033223 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033223 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033223 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033223 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033223 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033223 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033223 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033223 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033223 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033223 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033223 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033223 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033223 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033223 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033223 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033223 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033223 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033223 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033223 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033223 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033223 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033223 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033223 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033223 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033223 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033223 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033223 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033223 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033223 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033223 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033223 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033223 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033223 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033223 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 82) = ( 0.4909091 0.4909091 0.0000000), wk = 0.0033223 k( 83) = ( 0.4818182 0.4818182 0.0000000), wk = 0.0033223 k( 84) = ( 0.4727273 0.4727273 0.0000000), wk = 0.0033223 k( 85) = ( 0.4636364 0.4636364 0.0000000), wk = 0.0033223 k( 86) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0033223 k( 87) = ( 0.4454546 0.4454546 0.0000000), wk = 0.0033223 k( 88) = ( 0.4363636 0.4363636 0.0000000), wk = 0.0033223 k( 89) = ( 0.4272727 0.4272727 0.0000000), wk = 0.0033223 k( 90) = ( 0.4181818 0.4181818 0.0000000), wk = 0.0033223 k( 91) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0033223 k( 92) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0033223 k( 93) = ( 0.3909091 0.3909091 0.0000000), wk = 0.0033223 k( 94) = ( 0.3818182 0.3818182 0.0000000), wk = 0.0033223 k( 95) = ( 0.3727273 0.3727273 0.0000000), wk = 0.0033223 k( 96) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0033223 k( 97) = ( 0.3545454 0.3545454 0.0000000), wk = 0.0033223 k( 98) = ( 0.3454546 0.3454546 0.0000000), wk = 0.0033223 k( 99) = ( 0.3363636 0.3363636 0.0000000), wk = 0.0033223 k( 100) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0033223 k( 101) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0033223 k( 102) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0033223 k( 103) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0033223 k( 104) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0033223 k( 105) = ( 0.2818182 0.2818182 0.0000000), wk = 0.0033223 k( 106) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0033223 k( 107) = ( 0.2636364 0.2636364 0.0000000), wk = 0.0033223 k( 108) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0033223 k( 109) = ( 0.2454545 0.2454545 0.0000000), wk = 0.0033223 k( 110) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0033223 k( 111) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0033223 k( 112) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0033223 k( 113) = ( 0.2090909 0.2090909 0.0000000), wk = 0.0033223 k( 114) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0033223 k( 115) = ( 0.1909091 0.1909091 0.0000000), wk = 0.0033223 k( 116) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0033223 k( 117) = ( 0.1727273 0.1727273 0.0000000), wk = 0.0033223 k( 118) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0033223 k( 119) = ( 0.1545455 0.1545455 0.0000000), wk = 0.0033223 k( 120) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0033223 k( 121) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0033223 k( 122) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0033223 k( 123) = ( 0.1181818 0.1181818 0.0000000), wk = 0.0033223 k( 124) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0033223 k( 125) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0033223 k( 126) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0033223 k( 127) = ( 0.0818182 0.0818182 0.0000000), wk = 0.0033223 k( 128) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0033223 k( 129) = ( 0.0636364 0.0636364 0.0000000), wk = 0.0033223 k( 130) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0033223 k( 131) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0033223 k( 132) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0033223 k( 133) = ( 0.0272727 0.0272727 0.0000000), wk = 0.0033223 k( 134) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0033223 k( 135) = ( 0.0090909 0.0090909 0.0000000), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0033223 k( 139) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0033223 k( 140) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0033223 k( 141) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0033223 k( 142) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0033223 k( 143) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0033223 k( 144) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0033223 k( 145) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0033223 k( 146) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0033223 k( 147) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0033223 k( 148) = ( 0.0808824 0.0808824 0.0808824), wk = 0.0033223 k( 149) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0033223 k( 150) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0033223 k( 151) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0033223 k( 152) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0033223 k( 153) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0033223 k( 154) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0033223 k( 155) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0033223 k( 156) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0033223 k( 157) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0033223 k( 158) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0033223 k( 159) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0033223 k( 160) = ( 0.1691177 0.1691177 0.1691177), wk = 0.0033223 k( 161) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0033223 k( 162) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0033223 k( 163) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0033223 k( 164) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0033223 k( 165) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0033223 k( 166) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0033223 k( 167) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0033223 k( 168) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0033223 k( 169) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0033223 k( 170) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0033223 k( 171) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033223 k( 172) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0033223 k( 173) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0033223 k( 174) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0033223 k( 175) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0033223 k( 176) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0033223 k( 177) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0033223 k( 178) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0033223 k( 179) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0033223 k( 180) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0033223 k( 181) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0033223 k( 182) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0033223 k( 183) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0033223 k( 184) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0033223 k( 185) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0033223 k( 186) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0033223 k( 187) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0033223 k( 188) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0033223 k( 189) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0033223 k( 190) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0033223 k( 191) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0033223 k( 192) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0033223 k( 193) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0033223 k( 194) = ( 0.4191177 0.4191177 0.4191177), wk = 0.0033223 k( 195) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0033223 k( 196) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0033223 k( 197) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0033223 k( 198) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0033223 k( 199) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0033223 k( 200) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0033223 k( 201) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0033223 k( 202) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0033223 k( 203) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0033223 k( 204) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0033223 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 207) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033223 k( 208) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033223 k( 209) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033223 k( 210) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033223 k( 211) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0033223 k( 212) = ( 0.4454546 0.5000000 0.4454546), wk = 0.0033223 k( 213) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033223 k( 214) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033223 k( 215) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033223 k( 216) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033223 k( 217) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033223 k( 218) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033223 k( 219) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033223 k( 220) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033223 k( 221) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033223 k( 222) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033223 k( 223) = ( 0.3454546 0.5000000 0.3454546), wk = 0.0033223 k( 224) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033223 k( 225) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033223 k( 226) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033223 k( 227) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033223 k( 228) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033223 k( 229) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033223 k( 230) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033223 k( 231) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033223 k( 232) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033223 k( 233) = ( 0.2545455 0.5000000 0.2545455), wk = 0.0033223 k( 234) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033223 k( 235) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033223 k( 236) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033223 k( 237) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033223 k( 238) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033223 k( 239) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033223 k( 240) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033223 k( 241) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033223 k( 242) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033223 k( 243) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033223 k( 244) = ( 0.1545455 0.5000000 0.1545455), wk = 0.0033223 k( 245) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033223 k( 246) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033223 k( 247) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033223 k( 248) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033223 k( 249) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033223 k( 250) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033223 k( 251) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033223 k( 252) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033223 k( 253) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033223 k( 254) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033223 k( 255) = ( 0.0545455 0.5000000 0.0545455), wk = 0.0033223 k( 256) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0033223 k( 257) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033223 k( 258) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033223 k( 259) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033223 k( 260) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033223 k( 261) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033223 k( 262) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 263) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033223 k( 264) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033223 k( 265) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033223 k( 266) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033223 k( 267) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033223 k( 268) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033223 k( 269) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033223 k( 270) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033223 k( 271) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033223 k( 272) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033223 k( 273) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033223 k( 274) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033223 k( 275) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033223 k( 276) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033223 k( 277) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033223 k( 278) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033223 k( 279) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033223 k( 280) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033223 k( 281) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033223 k( 282) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033223 k( 283) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033223 k( 284) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033223 k( 285) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033223 k( 286) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033223 k( 287) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033223 k( 288) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033223 k( 289) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033223 k( 290) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033223 k( 291) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033223 k( 292) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033223 k( 293) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033223 k( 294) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033223 k( 295) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033223 k( 296) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033223 k( 297) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033223 k( 298) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033223 k( 299) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033223 k( 300) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033223 k( 301) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 Dense grid: 63581 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 460, 30) NL pseudopotentials 0.25 Mb ( 230, 70) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1767) G-vector shells 0.00 Mb ( 393) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 460, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 70, 2, 30) The potential is recalculated from file : ./Li3BrO.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.9 secs Computing kpt #: 3 total cpu time spent up to now is 4.4 secs Computing kpt #: 4 total cpu time spent up to now is 4.9 secs Computing kpt #: 5 total cpu time spent up to now is 5.4 secs Computing kpt #: 6 total cpu time spent up to now is 5.9 secs Computing kpt #: 7 total cpu time spent up to now is 6.4 secs Computing kpt #: 8 total cpu time spent up to now is 6.9 secs Computing kpt #: 9 total cpu time spent up to now is 7.4 secs Computing kpt #: 10 total cpu time spent up to now is 7.9 secs Computing kpt #: 11 total cpu time spent up to now is 8.4 secs Computing kpt #: 12 total cpu time spent up to now is 8.9 secs Computing kpt #: 13 total cpu time spent up to now is 9.4 secs Computing kpt #: 14 total cpu time spent up to now is 9.9 secs Computing kpt #: 15 total cpu time spent up to now is 10.3 secs Computing kpt #: 16 total cpu time spent up to now is 10.8 secs Computing kpt #: 17 total cpu time spent up to now is 11.2 secs Computing kpt #: 18 total cpu time spent up to now is 11.5 secs Computing kpt #: 19 total cpu time spent up to now is 11.9 secs Computing kpt #: 20 total cpu time spent up to now is 12.3 secs Computing kpt #: 21 total cpu time spent up to now is 12.7 secs Computing kpt #: 22 total cpu time spent up to now is 13.1 secs Computing kpt #: 23 total cpu time spent up to now is 13.5 secs Computing kpt #: 24 total cpu time spent up to now is 13.8 secs Computing kpt #: 25 total cpu time spent up to now is 14.2 secs Computing kpt #: 26 total cpu time spent up to now is 14.6 secs Computing kpt #: 27 total cpu time spent up to now is 14.9 secs Computing kpt #: 28 total cpu time spent up to now is 15.3 secs Computing kpt #: 29 total cpu time spent up to now is 15.7 secs Computing kpt #: 30 total cpu time spent up to now is 16.0 secs Computing kpt #: 31 total cpu time spent up to now is 16.4 secs Computing kpt #: 32 total cpu time spent up to now is 16.7 secs Computing kpt #: 33 total cpu time spent up to now is 17.1 secs Computing kpt #: 34 total cpu time spent up to now is 17.4 secs Computing kpt #: 35 total cpu time spent up to now is 17.7 secs Computing kpt #: 36 total cpu time spent up to now is 18.1 secs Computing kpt #: 37 total cpu time spent up to now is 18.5 secs Computing kpt #: 38 total cpu time spent up to now is 18.8 secs Computing kpt #: 39 total cpu time spent up to now is 19.1 secs Computing kpt #: 40 total cpu time spent up to now is 19.5 secs Computing kpt #: 41 total cpu time spent up to now is 19.8 secs Computing kpt #: 42 total cpu time spent up to now is 20.1 secs Computing kpt #: 43 total cpu time spent up to now is 20.4 secs Computing kpt #: 44 total cpu time spent up to now is 20.8 secs Computing kpt #: 45 total cpu time spent up to now is 21.1 secs Computing kpt #: 46 total cpu time spent up to now is 21.4 secs Computing kpt #: 47 total cpu time spent up to now is 21.8 secs Computing kpt #: 48 total cpu time spent up to now is 22.1 secs Computing kpt #: 49 total cpu time spent up to now is 22.4 secs Computing kpt #: 50 total cpu time spent up to now is 22.7 secs Computing kpt #: 51 total cpu time spent up to now is 23.0 secs Computing kpt #: 52 total cpu time spent up to now is 23.4 secs Computing kpt #: 53 total cpu time spent up to now is 23.7 secs Computing kpt #: 54 total cpu time spent up to now is 24.0 secs Computing kpt #: 55 total cpu time spent up to now is 24.3 secs Computing kpt #: 56 total cpu time spent up to now is 24.6 secs Computing kpt #: 57 total cpu time spent up to now is 24.9 secs Computing kpt #: 58 total cpu time spent up to now is 25.3 secs Computing kpt #: 59 total cpu time spent up to now is 25.6 secs Computing kpt #: 60 total cpu time spent up to now is 25.9 secs Computing kpt #: 61 total cpu time spent up to now is 26.2 secs Computing kpt #: 62 total cpu time spent up to now is 26.5 secs Computing kpt #: 63 total cpu time spent up to now is 26.8 secs Computing kpt #: 64 total cpu time spent up to now is 27.2 secs Computing kpt #: 65 total cpu time spent up to now is 27.5 secs Computing kpt #: 66 total cpu time spent up to now is 27.8 secs Computing kpt #: 67 total cpu time spent up to now is 28.1 secs Computing kpt #: 68 total cpu time spent up to now is 28.4 secs Computing kpt #: 69 total cpu time spent up to now is 28.7 secs Computing kpt #: 70 total cpu time spent up to now is 29.0 secs Computing kpt #: 71 total cpu time spent up to now is 29.3 secs Computing kpt #: 72 total cpu time spent up to now is 29.6 secs Computing kpt #: 73 total cpu time spent up to now is 29.9 secs Computing kpt #: 74 total cpu time spent up to now is 30.2 secs Computing kpt #: 75 total cpu time spent up to now is 30.4 secs Computing kpt #: 76 total cpu time spent up to now is 30.7 secs Computing kpt #: 77 total cpu time spent up to now is 31.0 secs Computing kpt #: 78 total cpu time spent up to now is 31.3 secs Computing kpt #: 79 total cpu time spent up to now is 31.6 secs Computing kpt #: 80 total cpu time spent up to now is 31.9 secs Computing kpt #: 81 total cpu time spent up to now is 32.2 secs Computing kpt #: 82 total cpu time spent up to now is 32.5 secs Computing kpt #: 83 total cpu time spent up to now is 32.8 secs Computing kpt #: 84 total cpu time spent up to now is 33.1 secs Computing kpt #: 85 total cpu time spent up to now is 33.3 secs Computing kpt #: 86 total cpu time spent up to now is 33.6 secs Computing kpt #: 87 total cpu time spent up to now is 33.9 secs Computing kpt #: 88 total cpu time spent up to now is 34.2 secs Computing kpt #: 89 total cpu time spent up to now is 34.5 secs Computing kpt #: 90 total cpu time spent up to now is 34.8 secs Computing kpt #: 91 total cpu time spent up to now is 35.1 secs Computing kpt #: 92 total cpu time spent up to now is 35.4 secs Computing kpt #: 93 total cpu time spent up to now is 35.7 secs Computing kpt #: 94 total cpu time spent up to now is 36.1 secs Computing kpt #: 95 total cpu time spent up to now is 36.4 secs Computing kpt #: 96 total cpu time spent up to now is 36.7 secs Computing kpt #: 97 total cpu time spent up to now is 37.0 secs Computing kpt #: 98 total cpu time spent up to now is 37.4 secs Computing kpt #: 99 total cpu time spent up to now is 37.7 secs Computing kpt #: 100 total cpu time spent up to now is 38.0 secs Computing kpt #: 101 total cpu time spent up to now is 38.4 secs Computing kpt #: 102 total cpu time spent up to now is 38.7 secs Computing kpt #: 103 total cpu time spent up to now is 39.0 secs Computing kpt #: 104 total cpu time spent up to now is 39.4 secs Computing kpt #: 105 total cpu time spent up to now is 39.7 secs Computing kpt #: 106 total cpu time spent up to now is 40.0 secs Computing kpt #: 107 total cpu time spent up to now is 40.3 secs Computing kpt #: 108 total cpu time spent up to now is 40.6 secs Computing kpt #: 109 total cpu time spent up to now is 40.9 secs Computing kpt #: 110 total cpu time spent up to now is 41.2 secs Computing kpt #: 111 total cpu time spent up to now is 41.5 secs Computing kpt #: 112 total cpu time spent up to now is 41.8 secs Computing kpt #: 113 total cpu time spent up to now is 42.1 secs Computing kpt #: 114 total cpu time spent up to now is 42.4 secs Computing kpt #: 115 total cpu time spent up to now is 42.7 secs Computing kpt #: 116 total cpu time spent up to now is 43.0 secs Computing kpt #: 117 total cpu time spent up to now is 43.3 secs Computing kpt #: 118 total cpu time spent up to now is 43.5 secs Computing kpt #: 119 total cpu time spent up to now is 43.9 secs Computing kpt #: 120 total cpu time spent up to now is 44.2 secs Computing kpt #: 121 total cpu time spent up to now is 44.5 secs Computing kpt #: 122 total cpu time spent up to now is 44.8 secs Computing kpt #: 123 total cpu time spent up to now is 45.2 secs Computing kpt #: 124 total cpu time spent up to now is 45.5 secs Computing kpt #: 125 total cpu time spent up to now is 45.9 secs Computing kpt #: 126 total cpu time spent up to now is 46.2 secs Computing kpt #: 127 total cpu time spent up to now is 46.6 secs Computing kpt #: 128 total cpu time spent up to now is 46.9 secs Computing kpt #: 129 total cpu time spent up to now is 47.3 secs Computing kpt #: 130 total cpu time spent up to now is 47.8 secs Computing kpt #: 131 total cpu time spent up to now is 48.2 secs Computing kpt #: 132 total cpu time spent up to now is 48.6 secs Computing kpt #: 133 total cpu time spent up to now is 49.1 secs Computing kpt #: 134 total cpu time spent up to now is 49.6 secs Computing kpt #: 135 total cpu time spent up to now is 50.0 secs Computing kpt #: 136 total cpu time spent up to now is 50.4 secs Computing kpt #: 137 total cpu time spent up to now is 50.8 secs Computing kpt #: 138 total cpu time spent up to now is 51.2 secs Computing kpt #: 139 total cpu time spent up to now is 51.7 secs Computing kpt #: 140 total cpu time spent up to now is 52.2 secs Computing kpt #: 141 total cpu time spent up to now is 52.6 secs Computing kpt #: 142 total cpu time spent up to now is 53.1 secs Computing kpt #: 143 total cpu time spent up to now is 53.6 secs Computing kpt #: 144 total cpu time spent up to now is 54.1 secs Computing kpt #: 145 total cpu time spent up to now is 54.6 secs Computing kpt #: 146 total cpu time spent up to now is 55.1 secs Computing kpt #: 147 total cpu time spent up to now is 55.5 secs Computing kpt #: 148 total cpu time spent up to now is 56.0 secs Computing kpt #: 149 total cpu time spent up to now is 56.5 secs Computing kpt #: 150 total cpu time spent up to now is 56.9 secs Computing kpt #: 151 total cpu time spent up to now is 57.3 secs Computing kpt #: 152 total cpu time spent up to now is 57.6 secs Computing kpt #: 153 total cpu time spent up to now is 58.0 secs Computing kpt #: 154 total cpu time spent up to now is 58.3 secs Computing kpt #: 155 total cpu time spent up to now is 58.6 secs Computing kpt #: 156 total cpu time spent up to now is 58.9 secs Computing kpt #: 157 total cpu time spent up to now is 59.2 secs Computing kpt #: 158 total cpu time spent up to now is 59.5 secs Computing kpt #: 159 total cpu time spent up to now is 59.8 secs Computing kpt #: 160 total cpu time spent up to now is 60.1 secs Computing kpt #: 161 total cpu time spent up to now is 60.4 secs Computing kpt #: 162 total cpu time spent up to now is 60.7 secs Computing kpt #: 163 total cpu time spent up to now is 61.0 secs Computing kpt #: 164 total cpu time spent up to now is 61.3 secs Computing kpt #: 165 total cpu time spent up to now is 61.6 secs Computing kpt #: 166 total cpu time spent up to now is 61.9 secs Computing kpt #: 167 total cpu time spent up to now is 62.2 secs Computing kpt #: 168 total cpu time spent up to now is 62.5 secs Computing kpt #: 169 total cpu time spent up to now is 62.9 secs Computing kpt #: 170 total cpu time spent up to now is 63.2 secs Computing kpt #: 171 total cpu time spent up to now is 63.5 secs Computing kpt #: 172 total cpu time spent up to now is 63.8 secs Computing kpt #: 173 total cpu time spent up to now is 64.2 secs Computing kpt #: 174 total cpu time spent up to now is 64.5 secs Computing kpt #: 175 total cpu time spent up to now is 64.8 secs Computing kpt #: 176 total cpu time spent up to now is 65.2 secs Computing kpt #: 177 total cpu time spent up to now is 65.5 secs Computing kpt #: 178 total cpu time spent up to now is 65.8 secs Computing kpt #: 179 total cpu time spent up to now is 66.2 secs Computing kpt #: 180 total cpu time spent up to now is 66.5 secs Computing kpt #: 181 total cpu time spent up to now is 66.8 secs Computing kpt #: 182 total cpu time spent up to now is 67.2 secs Computing kpt #: 183 total cpu time spent up to now is 67.5 secs Computing kpt #: 184 total cpu time spent up to now is 67.8 secs Computing kpt #: 185 total cpu time spent up to now is 68.1 secs Computing kpt #: 186 total cpu time spent up to now is 68.4 secs Computing kpt #: 187 total cpu time spent up to now is 68.7 secs Computing kpt #: 188 total cpu time spent up to now is 69.0 secs Computing kpt #: 189 total cpu time spent up to now is 69.4 secs Computing kpt #: 190 total cpu time spent up to now is 69.7 secs Computing kpt #: 191 total cpu time spent up to now is 70.0 secs Computing kpt #: 192 total cpu time spent up to now is 70.3 secs Computing kpt #: 193 total cpu time spent up to now is 70.6 secs Computing kpt #: 194 total cpu time spent up to now is 70.9 secs Computing kpt #: 195 total cpu time spent up to now is 71.2 secs Computing kpt #: 196 total cpu time spent up to now is 71.6 secs Computing kpt #: 197 total cpu time spent up to now is 71.9 secs Computing kpt #: 198 total cpu time spent up to now is 72.2 secs Computing kpt #: 199 total cpu time spent up to now is 72.5 secs Computing kpt #: 200 total cpu time spent up to now is 72.8 secs Computing kpt #: 201 total cpu time spent up to now is 73.1 secs Computing kpt #: 202 total cpu time spent up to now is 73.4 secs Computing kpt #: 203 total cpu time spent up to now is 73.7 secs Computing kpt #: 204 total cpu time spent up to now is 75.6 secs Computing kpt #: 205 total cpu time spent up to now is 75.9 secs Computing kpt #: 206 total cpu time spent up to now is 76.2 secs Computing kpt #: 207 total cpu time spent up to now is 76.5 secs Computing kpt #: 208 total cpu time spent up to now is 76.8 secs Computing kpt #: 209 total cpu time spent up to now is 77.1 secs Computing kpt #: 210 total cpu time spent up to now is 77.4 secs Computing kpt #: 211 total cpu time spent up to now is 77.7 secs Computing kpt #: 212 total cpu time spent up to now is 78.0 secs Computing kpt #: 213 total cpu time spent up to now is 78.4 secs Computing kpt #: 214 total cpu time spent up to now is 78.7 secs Computing kpt #: 215 total cpu time spent up to now is 79.0 secs Computing kpt #: 216 total cpu time spent up to now is 79.3 secs Computing kpt #: 217 total cpu time spent up to now is 79.6 secs Computing kpt #: 218 total cpu time spent up to now is 80.0 secs Computing kpt #: 219 total cpu time spent up to now is 80.3 secs Computing kpt #: 220 total cpu time spent up to now is 80.6 secs Computing kpt #: 221 total cpu time spent up to now is 80.9 secs Computing kpt #: 222 total cpu time spent up to now is 81.3 secs Computing kpt #: 223 total cpu time spent up to now is 81.6 secs Computing kpt #: 224 total cpu time spent up to now is 81.9 secs Computing kpt #: 225 total cpu time spent up to now is 82.2 secs Computing kpt #: 226 total cpu time spent up to now is 82.5 secs Computing kpt #: 227 total cpu time spent up to now is 82.8 secs Computing kpt #: 228 total cpu time spent up to now is 83.1 secs Computing kpt #: 229 total cpu time spent up to now is 83.5 secs Computing kpt #: 230 total cpu time spent up to now is 83.8 secs Computing kpt #: 231 total cpu time spent up to now is 84.1 secs Computing kpt #: 232 total cpu time spent up to now is 84.3 secs Computing kpt #: 233 total cpu time spent up to now is 84.6 secs Computing kpt #: 234 total cpu time spent up to now is 84.9 secs Computing kpt #: 235 total cpu time spent up to now is 85.2 secs Computing kpt #: 236 total cpu time spent up to now is 85.5 secs Computing kpt #: 237 total cpu time spent up to now is 85.8 secs Computing kpt #: 238 total cpu time spent up to now is 86.1 secs Computing kpt #: 239 total cpu time spent up to now is 86.4 secs Computing kpt #: 240 total cpu time spent up to now is 86.7 secs Computing kpt #: 241 total cpu time spent up to now is 87.0 secs Computing kpt #: 242 total cpu time spent up to now is 87.3 secs Computing kpt #: 243 total cpu time spent up to now is 87.5 secs Computing kpt #: 244 total cpu time spent up to now is 87.8 secs Computing kpt #: 245 total cpu time spent up to now is 88.1 secs Computing kpt #: 246 total cpu time spent up to now is 88.4 secs Computing kpt #: 247 total cpu time spent up to now is 88.6 secs Computing kpt #: 248 total cpu time spent up to now is 88.9 secs Computing kpt #: 249 total cpu time spent up to now is 89.2 secs Computing kpt #: 250 total cpu time spent up to now is 89.5 secs Computing kpt #: 251 total cpu time spent up to now is 89.8 secs Computing kpt #: 252 total cpu time spent up to now is 90.1 secs Computing kpt #: 253 total cpu time spent up to now is 90.3 secs Computing kpt #: 254 total cpu time spent up to now is 90.6 secs Computing kpt #: 255 total cpu time spent up to now is 90.9 secs Computing kpt #: 256 total cpu time spent up to now is 91.2 secs Computing kpt #: 257 total cpu time spent up to now is 91.5 secs Computing kpt #: 258 total cpu time spent up to now is 91.8 secs Computing kpt #: 259 total cpu time spent up to now is 92.2 secs Computing kpt #: 260 total cpu time spent up to now is 92.5 secs Computing kpt #: 261 total cpu time spent up to now is 92.8 secs Computing kpt #: 262 total cpu time spent up to now is 93.1 secs Computing kpt #: 263 total cpu time spent up to now is 93.4 secs Computing kpt #: 264 total cpu time spent up to now is 93.7 secs Computing kpt #: 265 total cpu time spent up to now is 94.0 secs Computing kpt #: 266 total cpu time spent up to now is 94.3 secs Computing kpt #: 267 total cpu time spent up to now is 94.6 secs Computing kpt #: 268 total cpu time spent up to now is 94.8 secs Computing kpt #: 269 total cpu time spent up to now is 95.1 secs Computing kpt #: 270 total cpu time spent up to now is 95.4 secs Computing kpt #: 271 total cpu time spent up to now is 95.7 secs Computing kpt #: 272 total cpu time spent up to now is 96.0 secs Computing kpt #: 273 total cpu time spent up to now is 96.2 secs Computing kpt #: 274 total cpu time spent up to now is 96.5 secs Computing kpt #: 275 total cpu time spent up to now is 96.8 secs Computing kpt #: 276 total cpu time spent up to now is 97.1 secs Computing kpt #: 277 total cpu time spent up to now is 97.3 secs Computing kpt #: 278 total cpu time spent up to now is 97.6 secs Computing kpt #: 279 total cpu time spent up to now is 97.9 secs Computing kpt #: 280 total cpu time spent up to now is 98.2 secs Computing kpt #: 281 total cpu time spent up to now is 98.5 secs Computing kpt #: 282 total cpu time spent up to now is 98.7 secs Computing kpt #: 283 total cpu time spent up to now is 99.0 secs Computing kpt #: 284 total cpu time spent up to now is 99.3 secs Computing kpt #: 285 total cpu time spent up to now is 99.6 secs Computing kpt #: 286 total cpu time spent up to now is 99.9 secs Computing kpt #: 287 total cpu time spent up to now is 100.2 secs Computing kpt #: 288 total cpu time spent up to now is 100.5 secs Computing kpt #: 289 total cpu time spent up to now is 100.8 secs Computing kpt #: 290 total cpu time spent up to now is 101.1 secs Computing kpt #: 291 total cpu time spent up to now is 101.4 secs Computing kpt #: 292 total cpu time spent up to now is 101.7 secs Computing kpt #: 293 total cpu time spent up to now is 102.0 secs Computing kpt #: 294 total cpu time spent up to now is 102.4 secs Computing kpt #: 295 total cpu time spent up to now is 102.7 secs Computing kpt #: 296 total cpu time spent up to now is 103.0 secs Computing kpt #: 297 total cpu time spent up to now is 103.3 secs Computing kpt #: 298 total cpu time spent up to now is 103.6 secs Computing kpt #: 299 total cpu time spent up to now is 103.9 secs Computing kpt #: 300 total cpu time spent up to now is 104.2 secs Computing kpt #: 301 total cpu time spent up to now is 104.5 secs ethr = 4.55E-08, avg # of iterations = 20.1 total cpu time spent up to now is 104.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8025 PWs) bands (ev): -40.7998 -40.7998 -40.7576 -40.7576 -40.7576 -40.7576 -11.9172 -11.9172 -11.1141 -11.1141 0.0973 0.0973 0.4403 0.4403 0.4403 0.4403 2.6257 2.6257 2.7953 2.7953 2.7953 2.7953 7.2042 7.2042 9.2525 9.2525 9.2525 9.2525 14.0321 14.0321 k = 0.0000 0.0128-0.0000 ( 8017 PWs) bands (ev): -40.7998 -40.7998 -40.7576 -40.7576 -40.7576 -40.7576 -11.9169 -11.9169 -11.1144 -11.1144 0.0974 0.0974 0.4399 0.4399 0.4411 0.4411 2.6248 2.6248 2.7937 2.7937 2.7945 2.7945 7.2077 7.2077 9.2518 9.2518 9.2566 9.2566 14.0222 14.0222 k = 0.0000 0.0256-0.0000 ( 7981 PWs) bands (ev): -40.7997 -40.7997 -40.7576 -40.7576 -40.7575 -40.7575 -11.9161 -11.9161 -11.1152 -11.1152 0.0976 0.0976 0.4386 0.4386 0.4434 0.4434 2.6220 2.6220 2.7889 2.7889 2.7924 2.7924 7.2183 7.2183 9.2497 9.2497 9.2689 9.2689 13.9868 13.9868 k = 0.0000 0.0385-0.0000 ( 7977 PWs) bands (ev): -40.7997 -40.7997 -40.7577 -40.7577 -40.7575 -40.7575 -11.9147 -11.9147 -11.1165 -11.1165 0.0979 0.0979 0.4367 0.4367 0.4473 0.4473 2.6173 2.6173 2.7812 2.7812 2.7888 2.7888 7.2357 7.2357 9.2462 9.2462 9.2894 9.2894 13.9141 13.9141 k = 0.0000 0.0513-0.0000 ( 7989 PWs) bands (ev): -40.7996 -40.7996 -40.7578 -40.7578 -40.7575 -40.7575 -11.9128 -11.9128 -11.1183 -11.1183 0.0981 0.0981 0.4342 0.4342 0.4528 0.4528 2.6107 2.6107 2.7708 2.7708 2.7838 2.7838 7.2596 7.2596 9.2413 9.2413 9.3182 9.3182 13.8065 13.8065 k = 0.0000 0.0641-0.0000 ( 7977 PWs) bands (ev): -40.7994 -40.7994 -40.7579 -40.7579 -40.7575 -40.7575 -11.9103 -11.9103 -11.1207 -11.1207 0.0980 0.0980 0.4313 0.4313 0.4598 0.4598 2.6021 2.6021 2.7578 2.7578 2.7773 2.7773 7.2898 7.2898 9.2352 9.2352 9.3552 9.3552 13.6796 13.6797 k = 0.0000 0.0769-0.0000 ( 7969 PWs) bands (ev): -40.7992 -40.7992 -40.7581 -40.7581 -40.7575 -40.7575 -11.9072 -11.9072 -11.1235 -11.1235 0.0975 0.0975 0.4283 0.4283 0.4684 0.4684 2.5916 2.5916 2.7428 2.7428 2.7695 2.7695 7.3256 7.3256 9.2277 9.2277 9.4005 9.4005 13.5454 13.5455 k = 0.0000 0.0897-0.0000 ( 7977 PWs) bands (ev): -40.7990 -40.7990 -40.7582 -40.7582 -40.7575 -40.7575 -11.9037 -11.9037 -11.1269 -11.1269 0.0961 0.0961 0.4255 0.4255 0.4785 0.4785 2.5791 2.5791 2.7260 2.7260 2.7602 2.7602 7.3665 7.3665 9.2191 9.2191 9.4541 9.4541 13.4096 13.4097 k = 0.0000 0.1026-0.0000 ( 7985 PWs) bands (ev): -40.7988 -40.7988 -40.7585 -40.7585 -40.7575 -40.7575 -11.8996 -11.8996 -11.1308 -11.1308 0.0937 0.0937 0.4233 0.4233 0.4900 0.4900 2.5646 2.5646 2.7079 2.7079 2.7495 2.7495 7.4121 7.4121 9.2093 9.2093 9.5159 9.5159 13.2749 13.2749 k = 0.0000 0.1154-0.0000 ( 7977 PWs) bands (ev): -40.7985 -40.7985 -40.7587 -40.7587 -40.7575 -40.7575 -11.8950 -11.8950 -11.1351 -11.1351 0.0897 0.0897 0.4221 0.4221 0.5030 0.5030 2.5482 2.5482 2.6888 2.6888 2.7374 2.7374 7.4617 7.4617 9.1985 9.1985 9.5859 9.5859 13.1428 13.1428 k = 0.0000 0.1282-0.0000 ( 8001 PWs) bands (ev): -40.7983 -40.7983 -40.7590 -40.7590 -40.7575 -40.7575 -11.8899 -11.8899 -11.1399 -11.1399 0.0839 0.0839 0.4223 0.4223 0.5175 0.5175 2.5300 2.5300 2.6690 2.6690 2.7239 2.7239 7.5148 7.5148 9.1868 9.1868 9.6640 9.6640 13.0139 13.0139 k = 0.0000 0.1410-0.0000 ( 8001 PWs) bands (ev): -40.7980 -40.7980 -40.7593 -40.7593 -40.7575 -40.7575 -11.8844 -11.8844 -11.1452 -11.1452 0.0761 0.0761 0.4242 0.4242 0.5334 0.5334 2.5103 2.5103 2.6486 2.6486 2.7090 2.7090 7.5707 7.5707 9.1742 9.1742 9.7499 9.7499 12.8888 12.8888 k = 0.0000 0.1538-0.0000 ( 7993 PWs) bands (ev): -40.7976 -40.7976 -40.7596 -40.7596 -40.7575 -40.7575 -11.8784 -11.8784 -11.1509 -11.1509 0.0659 0.0659 0.4282 0.4282 0.5507 0.5507 2.4893 2.4893 2.6277 2.6277 2.6929 2.6929 7.6291 7.6291 9.1608 9.1608 9.8435 9.8435 12.7677 12.7677 k = 0.0000 0.1667-0.0000 ( 7981 PWs) bands (ev): -40.7972 -40.7972 -40.7599 -40.7599 -40.7575 -40.7575 -11.8719 -11.8719 -11.1570 -11.1570 0.0534 0.0534 0.4343 0.4343 0.5693 0.5693 2.4673 2.4673 2.6065 2.6065 2.6753 2.6753 7.6893 7.6893 9.1468 9.1468 9.9444 9.9444 12.6509 12.6509 k = 0.0000 0.1795-0.0000 ( 7993 PWs) bands (ev): -40.7969 -40.7969 -40.7603 -40.7603 -40.7575 -40.7575 -11.8650 -11.8650 -11.1636 -11.1636 0.0385 0.0385 0.4427 0.4427 0.5891 0.5891 2.4446 2.4446 2.5849 2.5849 2.6566 2.6566 7.7511 7.7511 9.1322 9.1322 10.0522 10.0522 12.5385 12.5385 k = 0.0000 0.1923-0.0000 ( 7993 PWs) bands (ev): -40.7964 -40.7964 -40.7607 -40.7607 -40.7575 -40.7575 -11.8577 -11.8577 -11.1705 -11.1705 0.0214 0.0214 0.4533 0.4533 0.6102 0.6102 2.4217 2.4217 2.5629 2.5629 2.6365 2.6365 7.8139 7.8139 9.1172 9.1172 10.1663 10.1663 12.4305 12.4305 k = 0.0000 0.2051-0.0000 ( 7993 PWs) bands (ev): -40.7960 -40.7960 -40.7611 -40.7611 -40.7575 -40.7575 -11.8501 -11.8501 -11.1777 -11.1777 0.0023 0.0023 0.4660 0.4660 0.6325 0.6325 2.3987 2.3987 2.5404 2.5404 2.6153 2.6153 7.8775 7.8775 9.1018 9.1018 10.2862 10.2862 12.3271 12.3271 k = 0.0000 0.2179-0.0000 ( 7993 PWs) bands (ev): -40.7955 -40.7955 -40.7615 -40.7615 -40.7575 -40.7575 -11.8421 -11.8421 -11.1853 -11.1853 -0.0186 -0.0186 0.4806 0.4806 0.6560 0.6560 2.3759 2.3759 2.5174 2.5174 2.5929 2.5929 7.9416 7.9416 9.0862 9.0862 10.4109 10.4109 12.2283 12.2283 k = 0.0000 0.2308-0.0000 ( 7985 PWs) bands (ev): -40.7950 -40.7950 -40.7620 -40.7620 -40.7575 -40.7575 -11.8338 -11.8338 -11.1932 -11.1932 -0.0408 -0.0408 0.4970 0.4970 0.6804 0.6804 2.3537 2.3537 2.4939 2.4939 2.5694 2.5694 8.0059 8.0059 9.0705 9.0705 10.5397 10.5397 12.1341 12.1341 k = 0.0000 0.2436-0.0000 ( 7985 PWs) bands (ev): -40.7945 -40.7945 -40.7625 -40.7625 -40.7575 -40.7575 -11.8252 -11.8252 -11.2014 -11.2014 -0.0642 -0.0642 0.5150 0.5150 0.7059 0.7059 2.3321 2.3321 2.4700 2.4700 2.5448 2.5448 8.0702 8.0702 9.0548 9.0548 10.6713 10.6713 12.0445 12.0445 k = 0.0000 0.2564-0.0000 ( 7985 PWs) bands (ev): -40.7940 -40.7940 -40.7630 -40.7630 -40.7574 -40.7574 -11.8163 -11.8163 -11.2098 -11.2098 -0.0884 -0.0884 0.5343 0.5343 0.7322 0.7322 2.3112 2.3112 2.4457 2.4457 2.5194 2.5194 8.1342 8.1342 9.0391 9.0391 10.8046 10.8046 11.9595 11.9595 k = 0.0000 0.2692-0.0000 ( 7969 PWs) bands (ev): -40.7935 -40.7935 -40.7634 -40.7634 -40.7574 -40.7574 -11.8073 -11.8073 -11.2184 -11.2184 -0.1131 -0.1131 0.5548 0.5548 0.7593 0.7593 2.2913 2.2913 2.4209 2.4209 2.4930 2.4930 8.1977 8.1977 9.0237 9.0237 10.9379 10.9379 11.8792 11.8793 k = 0.0000 0.2821-0.0000 ( 7961 PWs) bands (ev): -40.7929 -40.7929 -40.7640 -40.7640 -40.7574 -40.7574 -11.7981 -11.7981 -11.2272 -11.2272 -0.1381 -0.1381 0.5762 0.5762 0.7871 0.7871 2.2724 2.2724 2.3959 2.3959 2.4659 2.4659 8.2605 8.2605 9.0085 9.0085 11.0694 11.0694 11.8035 11.8035 k = 0.0000 0.2949-0.0000 ( 7965 PWs) bands (ev): -40.7924 -40.7924 -40.7645 -40.7645 -40.7574 -40.7574 -11.7887 -11.7887 -11.2361 -11.2361 -0.1631 -0.1631 0.5984 0.5984 0.8155 0.8155 2.2545 2.2545 2.3707 2.3707 2.4382 2.4382 8.3224 8.3224 8.9936 8.9936 11.1972 11.1972 11.7325 11.7325 k = 0.0000 0.3077-0.0000 ( 7949 PWs) bands (ev): -40.7918 -40.7918 -40.7650 -40.7650 -40.7574 -40.7574 -11.7793 -11.7793 -11.2451 -11.2451 -0.1878 -0.1878 0.6211 0.6211 0.8442 0.8442 2.2377 2.2377 2.3454 2.3454 2.4100 2.4100 8.3831 8.3831 8.9793 8.9793 11.3189 11.3189 11.6661 11.6661 k = 0.0000 0.3205-0.0000 ( 7937 PWs) bands (ev): -40.7912 -40.7912 -40.7656 -40.7656 -40.7574 -40.7574 -11.7699 -11.7699 -11.2541 -11.2541 -0.2120 -0.2120 0.6442 0.6442 0.8733 0.8733 2.2220 2.2220 2.3202 2.3202 2.3814 2.3814 8.4424 8.4424 8.9654 8.9654 11.4318 11.4318 11.6046 11.6046 k = 0.0000 0.3333-0.0000 ( 7933 PWs) bands (ev): -40.7907 -40.7907 -40.7661 -40.7661 -40.7574 -40.7574 -11.7605 -11.7605 -11.2630 -11.2630 -0.2354 -0.2354 0.6674 0.6674 0.9024 0.9024 2.2074 2.2074 2.2953 2.2953 2.3527 2.3527 8.4999 8.4999 8.9522 8.9522 11.5269 11.5269 11.5519 11.5519 k = 0.0000 0.3462-0.0000 ( 7937 PWs) bands (ev): -40.7901 -40.7901 -40.7667 -40.7667 -40.7574 -40.7574 -11.7512 -11.7512 -11.2719 -11.2719 -0.2580 -0.2580 0.6905 0.6905 0.9314 0.9314 2.1937 2.1937 2.2709 2.2709 2.3240 2.3240 8.5554 8.5554 8.9397 8.9397 11.4918 11.4918 11.4986 11.4986 k = 0.0000 0.3590-0.0000 ( 7937 PWs) bands (ev): -40.7895 -40.7895 -40.7672 -40.7672 -40.7574 -40.7574 -11.7421 -11.7421 -11.2806 -11.2806 -0.2794 -0.2794 0.7133 0.7133 0.9601 0.9601 2.1811 2.1811 2.2472 2.2472 2.2956 2.2956 8.6086 8.6086 8.9279 8.9279 11.4438 11.4438 11.4498 11.4498 k = 0.0000 0.3718-0.0000 ( 7941 PWs) bands (ev): -40.7890 -40.7890 -40.7678 -40.7678 -40.7574 -40.7574 -11.7333 -11.7333 -11.2891 -11.2891 -0.2995 -0.2995 0.7354 0.7354 0.9883 0.9883 2.1692 2.1692 2.2247 2.2247 2.2677 2.2677 8.6590 8.6590 8.9169 8.9169 11.3998 11.3998 11.4054 11.4054 k = 0.0000 0.3846-0.0000 ( 7940 PWs) bands (ev): -40.7884 -40.7884 -40.7683 -40.7683 -40.7574 -40.7574 -11.7249 -11.7249 -11.2972 -11.2972 -0.3182 -0.3182 0.7568 0.7568 1.0155 1.0155 2.1579 2.1579 2.2037 2.2037 2.2406 2.2406 8.7064 8.7064 8.9068 8.9068 11.3600 11.3600 11.3654 11.3654 k = 0.0000 0.3974-0.0000 ( 7932 PWs) bands (ev): -40.7879 -40.7879 -40.7688 -40.7688 -40.7573 -40.7573 -11.7168 -11.7168 -11.3049 -11.3049 -0.3353 -0.3353 0.7769 0.7769 1.0415 1.0415 2.1468 2.1468 2.1849 2.1849 2.2147 2.2147 8.7502 8.7502 8.8977 8.8977 11.3245 11.3245 11.3298 11.3298 k = 0.0000 0.4103-0.0000 ( 7940 PWs) bands (ev): -40.7874 -40.7874 -40.7693 -40.7693 -40.7573 -40.7573 -11.7094 -11.7094 -11.3121 -11.3121 -0.3506 -0.3506 0.7957 0.7957 1.0660 1.0660 2.1355 2.1355 2.1689 2.1689 2.1903 2.1903 8.7901 8.7901 8.8895 8.8895 11.2933 11.2933 11.2984 11.2984 k = 0.0000 0.4231-0.0000 ( 7940 PWs) bands (ev): -40.7869 -40.7869 -40.7697 -40.7697 -40.7573 -40.7573 -11.7026 -11.7026 -11.3186 -11.3186 -0.3642 -0.3642 0.8127 0.8127 1.0885 1.0885 2.1236 2.1236 2.1565 2.1565 2.1679 2.1679 8.8258 8.8258 8.8823 8.8823 11.2663 11.2663 11.2713 11.2713 k = 0.0000 0.4359-0.0000 ( 7936 PWs) bands (ev): -40.7865 -40.7865 -40.7701 -40.7701 -40.7573 -40.7573 -11.6966 -11.6966 -11.3244 -11.3244 -0.3758 -0.3758 0.8278 0.8278 1.1086 1.1086 2.1117 2.1117 2.1472 2.1472 2.1478 2.1478 8.8567 8.8567 8.8761 8.8761 11.2436 11.2436 11.2485 11.2485 k = 0.0000 0.4487-0.0000 ( 7932 PWs) bands (ev): -40.7862 -40.7862 -40.7704 -40.7704 -40.7573 -40.7573 -11.6915 -11.6915 -11.3293 -11.3293 -0.3854 -0.3854 0.8405 0.8405 1.1258 1.1258 2.1007 2.1007 2.1306 2.1306 2.1405 2.1405 8.8711 8.8711 8.8826 8.8826 11.2250 11.2250 11.2298 11.2298 k = 0.0000 0.4615-0.0000 ( 7940 PWs) bands (ev): -40.7859 -40.7859 -40.7707 -40.7707 -40.7573 -40.7573 -11.6874 -11.6874 -11.3333 -11.3333 -0.3930 -0.3930 0.8508 0.8508 1.1398 1.1398 2.0914 2.0914 2.1166 2.1166 2.1357 2.1357 8.8671 8.8671 8.9031 8.9031 11.2105 11.2105 11.2153 11.2153 k = 0.0000 0.4744-0.0000 ( 7940 PWs) bands (ev): -40.7857 -40.7857 -40.7709 -40.7709 -40.7573 -40.7573 -11.6844 -11.6844 -11.3362 -11.3362 -0.3984 -0.3984 0.8582 0.8582 1.1501 1.1501 2.0844 2.0844 2.1063 2.1063 2.1324 2.1324 8.8643 8.8643 8.9180 8.9180 11.2002 11.2002 11.2050 11.2050 k = 0.0000 0.4872-0.0000 ( 7948 PWs) bands (ev): -40.7855 -40.7855 -40.7711 -40.7711 -40.7573 -40.7573 -11.6826 -11.6826 -11.3380 -11.3380 -0.4017 -0.4017 0.8628 0.8628 1.1564 1.1564 2.0800 2.0800 2.1000 2.1000 2.1305 2.1305 8.8625 8.8625 8.9270 8.9270 11.1941 11.1941 11.1988 11.1988 k = 0.0000 0.5000-0.0000 ( 7960 PWs) bands (ev): -40.7855 -40.7855 -40.7711 -40.7711 -40.7573 -40.7573 -11.6819 -11.6819 -11.3386 -11.3386 -0.4028 -0.4028 0.8643 0.8643 1.1586 1.1586 2.0786 2.0786 2.0978 2.0978 2.1299 2.1299 8.8620 8.8620 8.9300 8.9300 11.1920 11.1920 11.1967 11.1967 k = 0.0000 0.5000-0.0000 ( 7960 PWs) bands (ev): -40.7855 -40.7855 -40.7711 -40.7711 -40.7573 -40.7573 -11.6819 -11.6819 -11.3386 -11.3386 -0.4028 -0.4028 0.8643 0.8643 1.1586 1.1586 2.0786 2.0786 2.0978 2.0978 2.1299 2.1299 8.8620 8.8620 8.9300 8.9300 11.1920 11.1920 11.1967 11.1967 k = 0.0128 0.5000-0.0000 ( 7942 PWs) bands (ev): -40.7855 -40.7855 -40.7711 -40.7711 -40.7573 -40.7573 -11.6820 -11.6820 -11.3384 -11.3384 -0.4036 -0.4036 0.8619 0.8619 1.1556 1.1556 2.0798 2.0798 2.0989 2.0989 2.1339 2.1339 8.8644 8.8644 8.9300 8.9300 11.1820 11.1820 11.1933 11.1933 k = 0.0256 0.5000-0.0000 ( 7942 PWs) bands (ev): -40.7854 -40.7854 -40.7711 -40.7711 -40.7574 -40.7574 -11.6822 -11.6822 -11.3378 -11.3378 -0.4059 -0.4059 0.8543 0.8543 1.1472 1.1472 2.0829 2.0829 2.1024 2.1024 2.1457 2.1457 8.8686 8.8686 8.9329 8.9329 11.1485 11.1485 11.1883 11.1883 k = 0.0385 0.5000-0.0000 ( 7942 PWs) bands (ev): -40.7854 -40.7854 -40.7711 -40.7711 -40.7574 -40.7574 -11.6825 -11.6825 -11.3368 -11.3368 -0.4098 -0.4098 0.8410 0.8410 1.1349 1.1349 2.0868 2.0868 2.1092 2.1092 2.1648 2.1648 8.8660 8.8660 8.9475 8.9475 11.0973 11.0973 11.1805 11.1805 k = 0.0513 0.5000-0.0000 ( 7938 PWs) bands (ev): -40.7853 -40.7853 -40.7711 -40.7711 -40.7575 -40.7575 -11.6829 -11.6829 -11.3355 -11.3355 -0.4152 -0.4152 0.8210 0.8210 1.1208 1.1208 2.0906 2.0906 2.1199 2.1199 2.1902 2.1902 8.8523 8.8523 8.9781 8.9781 11.0334 11.0334 11.1697 11.1697 k = 0.0641 0.5000-0.0000 ( 7940 PWs) bands (ev): -40.7852 -40.7852 -40.7711 -40.7711 -40.7576 -40.7576 -11.6835 -11.6835 -11.3337 -11.3337 -0.4220 -0.4220 0.7935 0.7935 1.1072 1.1072 2.0942 2.0942 2.1345 2.1345 2.2206 2.2206 8.8299 8.8299 9.0225 9.0225 10.9606 10.9606 11.1561 11.1561 k = 0.0769 0.5000-0.0000 ( 7944 PWs) bands (ev): -40.7851 -40.7851 -40.7711 -40.7711 -40.7577 -40.7577 -11.6842 -11.6842 -11.3316 -11.3316 -0.4301 -0.4301 0.7582 0.7582 1.0956 1.0956 2.0979 2.0979 2.1525 2.1525 2.2549 2.2549 8.8009 8.8009 9.0786 9.0786 10.8817 10.8817 11.1396 11.1396 k = 0.0897 0.5000-0.0000 ( 7944 PWs) bands (ev): -40.7849 -40.7849 -40.7711 -40.7711 -40.7579 -40.7579 -11.6850 -11.6850 -11.3292 -11.3292 -0.4395 -0.4395 0.7154 0.7154 1.0869 1.0869 2.1019 2.1019 2.1736 2.1736 2.2920 2.2920 8.7667 8.7667 9.1454 9.1454 10.7986 10.7986 11.1205 11.1205 k = 0.1026 0.5000-0.0000 ( 7942 PWs) bands (ev): -40.7847 -40.7847 -40.7711 -40.7711 -40.7580 -40.7580 -11.6859 -11.6859 -11.3264 -11.3264 -0.4501 -0.4501 0.6662 0.6662 1.0812 1.0812 2.1062 2.1062 2.1976 2.1976 2.3309 2.3309 8.7278 8.7278 9.2222 9.2222 10.7128 10.7128 11.0988 11.0988 k = 0.1154 0.5000-0.0000 ( 7938 PWs) bands (ev): -40.7845 -40.7845 -40.7711 -40.7711 -40.7582 -40.7582 -11.6869 -11.6869 -11.3233 -11.3233 -0.4617 -0.4617 0.6117 0.6117 1.0784 1.0784 2.1109 2.1109 2.2243 2.2243 2.3710 2.3710 8.6850 8.6850 9.3086 9.3086 10.6251 10.6251 11.0748 11.0748 k = 0.1282 0.5000-0.0000 ( 7930 PWs) bands (ev): -40.7843 -40.7843 -40.7711 -40.7711 -40.7584 -40.7584 -11.6880 -11.6880 -11.3199 -11.3199 -0.4741 -0.4741 0.5530 0.5530 1.0779 1.0779 2.1160 2.1160 2.2535 2.2535 2.4117 2.4117 8.6388 8.6388 9.4042 9.4042 10.5364 10.5364 11.0485 11.0485 k = 0.1410 0.5000-0.0000 ( 7926 PWs) bands (ev): -40.7840 -40.7840 -40.7711 -40.7711 -40.7586 -40.7586 -11.6892 -11.6892 -11.3162 -11.3162 -0.4875 -0.4875 0.4914 0.4914 1.0793 1.0793 2.1215 2.1215 2.2848 2.2848 2.4524 2.4524 8.5897 8.5897 9.5085 9.5085 10.4471 10.4471 11.0203 11.0203 k = 0.1538 0.5000-0.0000 ( 7940 PWs) bands (ev): -40.7838 -40.7838 -40.7711 -40.7711 -40.7589 -40.7589 -11.6904 -11.6904 -11.3123 -11.3123 -0.5014 -0.5014 0.4277 0.4277 1.0823 1.0823 2.1274 2.1274 2.3182 2.3182 2.4930 2.4930 8.5381 8.5381 9.6212 9.6212 10.3579 10.3579 10.9903 10.9903 k = 0.1667 0.5000-0.0000 ( 7928 PWs) bands (ev): -40.7835 -40.7835 -40.7711 -40.7711 -40.7591 -40.7591 -11.6918 -11.6918 -11.3081 -11.3081 -0.5160 -0.5160 0.3627 0.3627 1.0866 1.0866 2.1336 2.1336 2.3533 2.3533 2.5331 2.5331 8.4846 8.4846 9.7417 9.7417 10.2692 10.2692 10.9587 10.9587 k = 0.1795 0.5000-0.0000 ( 7936 PWs) bands (ev): -40.7832 -40.7832 -40.7710 -40.7710 -40.7594 -40.7594 -11.6932 -11.6932 -11.3037 -11.3037 -0.5310 -0.5310 0.2970 0.2970 1.0920 1.0920 2.1401 2.1401 2.3900 2.3900 2.5725 2.5725 8.4295 8.4295 9.8696 9.8696 10.1814 10.1814 10.9258 10.9258 k = 0.1923 0.5000-0.0000 ( 7944 PWs) bands (ev): -40.7829 -40.7829 -40.7710 -40.7710 -40.7597 -40.7597 -11.6946 -11.6946 -11.2991 -11.2991 -0.5464 -0.5464 0.2312 0.2312 1.0982 1.0982 2.1468 2.1468 2.4279 2.4279 2.6111 2.6111 8.3732 8.3732 10.0026 10.0026 10.0965 10.0965 10.8917 10.8917 k = 0.2051 0.5000-0.0000 ( 7940 PWs) bands (ev): -40.7825 -40.7825 -40.7710 -40.7710 -40.7600 -40.7600 -11.6961 -11.6961 -11.2944 -11.2944 -0.5621 -0.5621 0.1658 0.1658 1.1052 1.1052 2.1538 2.1538 2.4669 2.4669 2.6487 2.6487 8.3163 8.3163 10.0055 10.0055 10.1497 10.1497 10.8568 10.8568 k = 0.2179 0.5000-0.0000 ( 7932 PWs) bands (ev): -40.7822 -40.7822 -40.7710 -40.7710 -40.7604 -40.7604 -11.6976 -11.6976 -11.2896 -11.2896 -0.5780 -0.5780 0.1012 0.1012 1.1127 1.1127 2.1610 2.1610 2.5067 2.5067 2.6854 2.6854 8.2590 8.2590 9.9225 9.9225 10.2964 10.2964 10.8212 10.8212 k = 0.2308 0.5000-0.0000 ( 7940 PWs) bands (ev): -40.7818 -40.7818 -40.7710 -40.7710 -40.7607 -40.7607 -11.6992 -11.6992 -11.2846 -11.2846 -0.5939 -0.5939 0.0378 0.0378 1.1207 1.1207 2.1683 2.1683 2.5471 2.5471 2.7209 2.7209 8.2017 8.2017 9.8403 9.8403 10.4497 10.4497 10.7853 10.7853 k = 0.2436 0.5000-0.0000 ( 7936 PWs) bands (ev): -40.7814 -40.7814 -40.7710 -40.7710 -40.7611 -40.7611 -11.7008 -11.7008 -11.2796 -11.2796 -0.6099 -0.6099 -0.0241 -0.0241 1.1291 1.1291 2.1757 2.1757 2.5878 2.5878 2.7554 2.7554 8.1447 8.1447 9.7599 9.7599 10.6081 10.6081 10.7492 10.7492 k = 0.2564 0.5000-0.0000 ( 7944 PWs) bands (ev): -40.7810 -40.7810 -40.7710 -40.7710 -40.7615 -40.7615 -11.7023 -11.7023 -11.2746 -11.2746 -0.6259 -0.6259 -0.0841 -0.0841 1.1377 1.1377 2.1832 2.1832 2.6286 2.6286 2.7886 2.7886 8.0884 8.0884 9.6817 9.6817 10.7131 10.7131 10.7709 10.7709 k = 0.2692 0.5000-0.0000 ( 7948 PWs) bands (ev): -40.7805 -40.7805 -40.7710 -40.7710 -40.7619 -40.7619 -11.7039 -11.7039 -11.2695 -11.2695 -0.6419 -0.6419 -0.1420 -0.1420 1.1465 1.1465 2.1906 2.1906 2.6692 2.6692 2.8207 2.8207 8.0331 8.0331 9.6060 9.6060 10.6773 10.6773 10.9372 10.9372 k = 0.2821 0.5000-0.0000 ( 7944 PWs) bands (ev): -40.7801 -40.7801 -40.7710 -40.7710 -40.7623 -40.7623 -11.7055 -11.7055 -11.2646 -11.2646 -0.6578 -0.6578 -0.1976 -0.1976 1.1554 1.1554 2.1981 2.1981 2.7094 2.7094 2.8515 2.8515 7.9790 7.9790 9.5328 9.5328 10.6421 10.6421 11.0936 11.0936 k = 0.2949 0.5000-0.0000 ( 7954 PWs) bands (ev): -40.7796 -40.7796 -40.7710 -40.7710 -40.7627 -40.7627 -11.7070 -11.7070 -11.2596 -11.2596 -0.6735 -0.6735 -0.2504 -0.2504 1.1643 1.1643 2.2054 2.2054 2.7489 2.7489 2.8810 2.8810 7.9265 7.9265 9.4625 9.4625 10.6076 10.6076 11.0254 11.0254 k = 0.3077 0.5000-0.0000 ( 7954 PWs) bands (ev): -40.7792 -40.7792 -40.7710 -40.7710 -40.7632 -40.7632 -11.7085 -11.7085 -11.2548 -11.2548 -0.6891 -0.6891 -0.3004 -0.3004 1.1731 1.1731 2.2126 2.2126 2.7876 2.7876 2.9092 2.9092 7.8757 7.8757 9.3952 9.3952 10.5741 10.5741 10.9402 10.9402 k = 0.3205 0.5000-0.0000 ( 7950 PWs) bands (ev): -40.7787 -40.7787 -40.7710 -40.7710 -40.7636 -40.7636 -11.7099 -11.7099 -11.2501 -11.2501 -0.7047 -0.7047 -0.3472 -0.3472 1.1818 1.1818 2.2196 2.2196 2.8250 2.8250 2.9360 2.9360 7.8270 7.8270 9.3312 9.3312 10.5417 10.5417 10.8595 10.8595 k = 0.3333 0.5000-0.0000 ( 7942 PWs) bands (ev): -40.7782 -40.7782 -40.7709 -40.7709 -40.7641 -40.7641 -11.7113 -11.7113 -11.2456 -11.2456 -0.7200 -0.7200 -0.3907 -0.3907 1.1902 1.1902 2.2264 2.2264 2.8610 2.8610 2.9615 2.9615 7.7805 7.7805 9.2705 9.2705 10.5107 10.5107 10.7837 10.7837 k = 0.3462 0.5000-0.0000 ( 7946 PWs) bands (ev): -40.7777 -40.7777 -40.7709 -40.7709 -40.7646 -40.7646 -11.7126 -11.7126 -11.2412 -11.2412 -0.7353 -0.7353 -0.4307 -0.4307 1.1983 1.1983 2.2329 2.2329 2.8953 2.8953 2.9856 2.9856 7.7365 7.7365 9.2134 9.2134 10.4812 10.4812 10.7130 10.7130 k = 0.3590 0.5000-0.0000 ( 7950 PWs) bands (ev): -40.7772 -40.7772 -40.7709 -40.7709 -40.7651 -40.7651 -11.7139 -11.7139 -11.2371 -11.2371 -0.7504 -0.7504 -0.4670 -0.4670 1.2061 1.2061 2.2390 2.2390 2.9277 2.9277 3.0082 3.0082 7.6953 7.6953 9.1601 9.1601 10.4534 10.4534 10.6476 10.6476 k = 0.3718 0.5000-0.0000 ( 7944 PWs) bands (ev): -40.7766 -40.7766 -40.7709 -40.7709 -40.7656 -40.7656 -11.7151 -11.7151 -11.2333 -11.2333 -0.7652 -0.7652 -0.4996 -0.4996 1.2134 1.2134 2.2448 2.2448 2.9579 2.9579 3.0294 3.0294 7.6569 7.6569 9.1107 9.1107 10.4275 10.4275 10.5875 10.5875 k = 0.3846 0.5000-0.0000 ( 7944 PWs) bands (ev): -40.7761 -40.7761 -40.7709 -40.7709 -40.7661 -40.7661 -11.7162 -11.7162 -11.2297 -11.2297 -0.7798 -0.7798 -0.5284 -0.5284 1.2203 1.2203 2.2502 2.2502 2.9856 2.9856 3.0491 3.0491 7.6215 7.6215 9.0654 9.0654 10.4036 10.4036 10.5328 10.5328 k = 0.3974 0.5000-0.0000 ( 7944 PWs) bands (ev): -40.7755 -40.7755 -40.7709 -40.7709 -40.7666 -40.7666 -11.7171 -11.7171 -11.2264 -11.2264 -0.7938 -0.7938 -0.5535 -0.5535 1.2266 1.2266 2.2551 2.2551 3.0107 3.0107 3.0673 3.0673 7.5894 7.5894 9.0245 9.0245 10.3818 10.3818 10.4837 10.4837 k = 0.4103 0.5000-0.0000 ( 7944 PWs) bands (ev): -40.7750 -40.7750 -40.7709 -40.7709 -40.7672 -40.7672 -11.7180 -11.7180 -11.2235 -11.2235 -0.8070 -0.8070 -0.5750 -0.5750 1.2323 1.2323 2.2596 2.2596 3.0328 3.0328 3.0840 3.0840 7.5607 7.5607 8.9879 8.9879 10.3623 10.3623 10.4402 10.4402 k = 0.4231 0.5000-0.0000 ( 7942 PWs) bands (ev): -40.7744 -40.7744 -40.7709 -40.7709 -40.7677 -40.7677 -11.7188 -11.7188 -11.2209 -11.2209 -0.8193 -0.8193 -0.5931 -0.5931 1.2373 1.2373 2.2635 2.2635 3.0518 3.0518 3.0991 3.0991 7.5356 7.5356 8.9559 8.9559 10.3452 10.3452 10.4023 10.4023 k = 0.4359 0.5000-0.0000 ( 7938 PWs) bands (ev): -40.7739 -40.7739 -40.7709 -40.7709 -40.7683 -40.7683 -11.7195 -11.7195 -11.2187 -11.2187 -0.8303 -0.8303 -0.6078 -0.6078 1.2416 1.2416 2.2668 2.2668 3.0678 3.0678 3.1125 3.1125 7.5141 7.5141 8.9286 8.9286 10.3306 10.3306 10.3701 10.3701 k = 0.4487 0.5000-0.0000 ( 7936 PWs) bands (ev): -40.7733 -40.7733 -40.7709 -40.7709 -40.7688 -40.7688 -11.7201 -11.7201 -11.2168 -11.2168 -0.8398 -0.8398 -0.6196 -0.6196 1.2452 1.2452 2.2696 2.2696 3.0806 3.0806 3.1238 3.1238 7.4963 7.4963 8.9061 8.9061 10.3185 10.3185 10.3438 10.3438 k = 0.4615 0.5000-0.0000 ( 7936 PWs) bands (ev): -40.7728 -40.7728 -40.7709 -40.7709 -40.7694 -40.7694 -11.7205 -11.7205 -11.2154 -11.2154 -0.8474 -0.8474 -0.6285 -0.6285 1.2480 1.2480 2.2718 2.2718 3.0904 3.0904 3.1330 3.1330 7.4824 7.4824 8.8885 8.8885 10.3090 10.3090 10.3232 10.3232 k = 0.4744 0.5000-0.0000 ( 7936 PWs) bands (ev): -40.7722 -40.7722 -40.7709 -40.7709 -40.7699 -40.7699 -11.7208 -11.7208 -11.2143 -11.2143 -0.8530 -0.8530 -0.6347 -0.6347 1.2501 1.2501 2.2734 2.2734 3.0973 3.0973 3.1398 3.1398 7.4724 7.4724 8.8759 8.8759 10.3022 10.3022 10.3085 10.3085 k = 0.4872 0.5000-0.0000 ( 7896 PWs) bands (ev): -40.7716 -40.7716 -40.7709 -40.7709 -40.7704 -40.7704 -11.7210 -11.7210 -11.2137 -11.2137 -0.8565 -0.8565 -0.6384 -0.6384 1.2513 1.2513 2.2743 2.2743 3.1014 3.1014 3.1439 3.1439 7.4664 7.4664 8.8683 8.8683 10.2981 10.2981 10.2997 10.2997 k = 0.5000 0.5000-0.0000 ( 7884 PWs) bands (ev): -40.7712 -40.7712 -40.7709 -40.7709 -40.7709 -40.7709 -11.7211 -11.7211 -11.2135 -11.2135 -0.8576 -0.8576 -0.6396 -0.6396 1.2517 1.2517 2.2747 2.2747 3.1028 3.1028 3.1453 3.1453 7.4644 7.4644 8.8657 8.8657 10.2967 10.2967 10.2967 10.2967 k = 0.5000 0.5000-0.0000 ( 7884 PWs) bands (ev): -40.7712 -40.7712 -40.7709 -40.7709 -40.7709 -40.7709 -11.7211 -11.7211 -11.2135 -11.2135 -0.8576 -0.8576 -0.6396 -0.6396 1.2517 1.2517 2.2747 2.2747 3.1028 3.1028 3.1453 3.1453 7.4644 7.4644 8.8657 8.8657 10.2967 10.2967 10.2967 10.2967 k = 0.4909 0.4909-0.0000 ( 7902 PWs) bands (ev): -40.7716 -40.7716 -40.7709 -40.7709 -40.7705 -40.7705 -11.7210 -11.7210 -11.2137 -11.2137 -0.8565 -0.8565 -0.6384 -0.6384 1.2513 1.2513 2.2743 2.2743 3.1014 3.1014 3.1439 3.1439 7.4664 7.4664 8.8683 8.8683 10.2982 10.2982 10.2996 10.2996 k = 0.4818 0.4818-0.0000 ( 7930 PWs) bands (ev): -40.7722 -40.7722 -40.7708 -40.7708 -40.7699 -40.7699 -11.7208 -11.7208 -11.2143 -11.2143 -0.8530 -0.8530 -0.6347 -0.6347 1.2501 1.2501 2.2734 2.2734 3.0969 3.0969 3.1401 3.1401 7.4725 7.4725 8.8759 8.8759 10.3026 10.3026 10.3082 10.3082 k = 0.4727 0.4727-0.0000 ( 7926 PWs) bands (ev): -40.7728 -40.7728 -40.7708 -40.7708 -40.7694 -40.7694 -11.7205 -11.7205 -11.2154 -11.2154 -0.8473 -0.8473 -0.6285 -0.6285 1.2479 1.2479 2.2719 2.2719 3.0887 3.0887 3.1347 3.1347 7.4824 7.4824 8.8887 8.8887 10.3099 10.3099 10.3226 10.3226 k = 0.4636 0.4636-0.0000 ( 7930 PWs) bands (ev): -40.7734 -40.7734 -40.7707 -40.7707 -40.7689 -40.7689 -11.7201 -11.7201 -11.2168 -11.2168 -0.8393 -0.8393 -0.6198 -0.6198 1.2450 1.2450 2.2699 2.2699 3.0758 3.0758 3.1287 3.1287 7.4960 7.4960 8.9066 8.9066 10.3201 10.3201 10.3425 10.3425 k = 0.4545 0.4545-0.0000 ( 7934 PWs) bands (ev): -40.7740 -40.7740 -40.7706 -40.7706 -40.7684 -40.7684 -11.7196 -11.7196 -11.2186 -11.2186 -0.8293 -0.8293 -0.6086 -0.6086 1.2410 1.2410 2.2674 2.2674 3.0577 3.0577 3.1227 3.1227 7.5131 7.5131 8.9297 8.9297 10.3332 10.3332 10.3680 10.3680 k = 0.4455 0.4455-0.0000 ( 7930 PWs) bands (ev): -40.7747 -40.7747 -40.7705 -40.7705 -40.7679 -40.7679 -11.7190 -11.7190 -11.2207 -11.2207 -0.8174 -0.8174 -0.5946 -0.5946 1.2361 1.2361 2.2647 2.2647 3.0347 3.0347 3.1168 3.1168 7.5335 7.5335 8.9579 8.9579 10.3493 10.3493 10.3990 10.3990 k = 0.4364 0.4364-0.0000 ( 7932 PWs) bands (ev): -40.7753 -40.7753 -40.7704 -40.7704 -40.7674 -40.7674 -11.7184 -11.7184 -11.2231 -11.2231 -0.8036 -0.8036 -0.5780 -0.5780 1.2302 1.2302 2.2618 2.2618 3.0072 3.0072 3.1109 3.1109 7.5569 7.5569 8.9914 8.9914 10.3683 10.3683 10.4353 10.4353 k = 0.4273 0.4273-0.0000 ( 7940 PWs) bands (ev): -40.7760 -40.7760 -40.7702 -40.7702 -40.7669 -40.7669 -11.7178 -11.7178 -11.2258 -11.2258 -0.7882 -0.7882 -0.5586 -0.5586 1.2231 1.2231 2.2589 2.2589 2.9757 2.9757 3.1048 3.1048 7.5828 7.5828 9.0300 9.0300 10.3902 10.3902 10.4767 10.4767 k = 0.4182 0.4182-0.0000 ( 7940 PWs) bands (ev): -40.7766 -40.7766 -40.7700 -40.7700 -40.7665 -40.7665 -11.7173 -11.7173 -11.2286 -11.2286 -0.7713 -0.7713 -0.5364 -0.5364 1.2149 1.2149 2.2561 2.2561 2.9407 2.9407 3.0983 3.0983 7.6110 7.6110 9.0737 9.0737 10.4150 10.4150 10.5231 10.5231 k = 0.4091 0.4091-0.0000 ( 7940 PWs) bands (ev): -40.7773 -40.7773 -40.7698 -40.7698 -40.7660 -40.7660 -11.7168 -11.7168 -11.2316 -11.2316 -0.7531 -0.7531 -0.5113 -0.5113 1.2054 1.2054 2.2537 2.2537 2.9026 2.9026 3.0914 3.0914 7.6411 7.6411 9.1226 9.1226 10.4427 10.4427 10.5742 10.5742 k = 0.4000 0.4000-0.0000 ( 7934 PWs) bands (ev): -40.7779 -40.7779 -40.7696 -40.7696 -40.7656 -40.7656 -11.7164 -11.7164 -11.2346 -11.2346 -0.7337 -0.7337 -0.4834 -0.4834 1.1946 1.1946 2.2518 2.2518 2.8617 2.8617 3.0841 3.0841 7.6728 7.6728 9.1766 9.1766 10.4733 10.4733 10.6299 10.6299 k = 0.3909 0.3909-0.0000 ( 7938 PWs) bands (ev): -40.7786 -40.7786 -40.7694 -40.7694 -40.7652 -40.7652 -11.7162 -11.7162 -11.2377 -11.2377 -0.7132 -0.7132 -0.4527 -0.4527 1.1825 1.1825 2.2505 2.2505 2.8186 2.8186 3.0763 3.0763 7.7057 7.7057 9.2355 9.2355 10.5069 10.5069 10.6900 10.6900 k = 0.3818 0.3818-0.0000 ( 7938 PWs) bands (ev): -40.7793 -40.7793 -40.7691 -40.7691 -40.7648 -40.7648 -11.7162 -11.7162 -11.2406 -11.2406 -0.6917 -0.6917 -0.4193 -0.4193 1.1690 1.1690 2.2500 2.2500 2.7736 2.7736 3.0681 3.0681 7.7395 7.7395 9.2992 9.2992 10.5433 10.5433 10.7541 10.7542 k = 0.3727 0.3727-0.0000 ( 7944 PWs) bands (ev): -40.7800 -40.7800 -40.7689 -40.7689 -40.7644 -40.7644 -11.7164 -11.7164 -11.2435 -11.2435 -0.6693 -0.6693 -0.3832 -0.3832 1.1542 1.1542 2.2505 2.2505 2.7270 2.7270 3.0594 3.0594 7.7739 7.7739 9.3676 9.3676 10.5827 10.5827 10.8221 10.8221 k = 0.3636 0.3636-0.0000 ( 7962 PWs) bands (ev): -40.7807 -40.7807 -40.7686 -40.7686 -40.7640 -40.7640 -11.7170 -11.7170 -11.2461 -11.2461 -0.6461 -0.6461 -0.3448 -0.3448 1.1379 1.1379 2.2520 2.2520 2.6793 2.6793 3.0503 3.0503 7.8087 7.8087 9.4405 9.4405 10.6250 10.6250 10.8937 10.8937 k = 0.3545 0.3545-0.0000 ( 7944 PWs) bands (ev): -40.7814 -40.7814 -40.7683 -40.7683 -40.7637 -40.7637 -11.7179 -11.7179 -11.2484 -11.2484 -0.6222 -0.6222 -0.3040 -0.3040 1.1203 1.1203 2.2546 2.2546 2.6309 2.6309 3.0409 3.0409 7.8435 7.8435 9.5176 9.5176 10.6702 10.6702 10.9685 10.9685 k = 0.3455 0.3455-0.0000 ( 7944 PWs) bands (ev): -40.7821 -40.7821 -40.7680 -40.7680 -40.7633 -40.7633 -11.7193 -11.7193 -11.2504 -11.2504 -0.5975 -0.5975 -0.2613 -0.2613 1.1014 1.1014 2.2585 2.2585 2.5821 2.5821 3.0311 3.0311 7.8780 7.8780 9.5986 9.5986 10.7183 10.7183 11.0463 11.0463 k = 0.3364 0.3364-0.0000 ( 7942 PWs) bands (ev): -40.7828 -40.7828 -40.7677 -40.7677 -40.7630 -40.7630 -11.7211 -11.7211 -11.2520 -11.2520 -0.5721 -0.5721 -0.2168 -0.2168 1.0813 1.0813 2.2636 2.2636 2.5333 2.5333 3.0209 3.0209 7.9122 7.9122 9.6831 9.6831 10.7693 10.7693 11.1266 11.1266 k = 0.3273 0.3273-0.0000 ( 7934 PWs) bands (ev): -40.7835 -40.7835 -40.7673 -40.7673 -40.7627 -40.7627 -11.7234 -11.7234 -11.2531 -11.2531 -0.5461 -0.5461 -0.1709 -0.1709 1.0600 1.0600 2.2699 2.2699 2.4850 2.4850 3.0106 3.0106 7.9455 7.9455 9.7707 9.7707 10.8232 10.8232 11.2080 11.2080 k = 0.3182 0.3182-0.0000 ( 7944 PWs) bands (ev): -40.7842 -40.7842 -40.7670 -40.7670 -40.7624 -40.7624 -11.7262 -11.7262 -11.2537 -11.2537 -0.5195 -0.5195 -0.1239 -0.1239 1.0377 1.0377 2.2776 2.2776 2.4375 2.4375 2.9999 2.9999 7.9779 7.9779 9.8606 9.8606 10.8800 10.8800 11.2204 11.2204 k = 0.3091 0.3091-0.0000 ( 7950 PWs) bands (ev): -40.7849 -40.7849 -40.7666 -40.7666 -40.7621 -40.7621 -11.7295 -11.7295 -11.2537 -11.2537 -0.4922 -0.4922 -0.0760 -0.0760 1.0145 1.0145 2.2864 2.2864 2.3913 2.3913 2.9891 2.9891 8.0089 8.0089 9.9520 9.9520 10.9397 10.9397 11.0959 11.0959 k = 0.3000 0.3000-0.0000 ( 7944 PWs) bands (ev): -40.7856 -40.7856 -40.7663 -40.7663 -40.7618 -40.7618 -11.7334 -11.7334 -11.2531 -11.2531 -0.4645 -0.4645 -0.0279 -0.0279 0.9905 0.9905 2.2962 2.2962 2.3471 2.3471 2.9782 2.9782 8.0384 8.0384 10.0431 10.0431 10.9730 10.9730 11.0023 11.0023 k = 0.2909 0.2909-0.0000 ( 7940 PWs) bands (ev): -40.7863 -40.7863 -40.7659 -40.7659 -40.7615 -40.7615 -11.7378 -11.7378 -11.2519 -11.2519 -0.4363 -0.4363 0.0203 0.0203 0.9658 0.9658 2.2994 2.2994 2.3127 2.3127 2.9671 2.9671 8.0659 8.0659 10.1308 10.1308 10.8586 10.8586 11.0678 11.0678 k = 0.2818 0.2818-0.0000 ( 7938 PWs) bands (ev): -40.7870 -40.7870 -40.7655 -40.7655 -40.7612 -40.7612 -11.7428 -11.7428 -11.2501 -11.2501 -0.4076 -0.4076 0.0679 0.0679 0.9408 0.9408 2.2631 2.2631 2.3215 2.3215 2.9560 2.9560 8.0910 8.0910 10.2080 10.2080 10.7601 10.7601 11.1362 11.1362 k = 0.2727 0.2727-0.0000 ( 7944 PWs) bands (ev): -40.7877 -40.7877 -40.7652 -40.7652 -40.7610 -40.7610 -11.7482 -11.7482 -11.2478 -11.2478 -0.3786 -0.3786 0.1145 0.1145 0.9154 0.9154 2.2264 2.2264 2.3346 2.3346 2.9449 2.9449 8.1134 8.1134 10.2583 10.2583 10.6945 10.6945 11.2074 11.2074 k = 0.2636 0.2636-0.0000 ( 7944 PWs) bands (ev): -40.7883 -40.7883 -40.7648 -40.7648 -40.7607 -40.7607 -11.7541 -11.7541 -11.2448 -11.2448 -0.3494 -0.3494 0.1595 0.1595 0.8899 0.8899 2.1931 2.1931 2.3490 2.3490 2.9338 2.9338 8.1325 8.1325 10.2572 10.2572 10.6864 10.6864 11.2512 11.2512 k = 0.2545 0.2545-0.0000 ( 7958 PWs) bands (ev): -40.7890 -40.7890 -40.7644 -40.7644 -40.7605 -40.7605 -11.7605 -11.7605 -11.2413 -11.2413 -0.3199 -0.3199 0.2025 0.2025 0.8645 0.8645 2.1639 2.1639 2.3642 2.3642 2.9228 2.9228 8.1478 8.1478 10.2042 10.2042 10.7366 10.7366 11.1402 11.1402 k = 0.2455 0.2455-0.0000 ( 7961 PWs) bands (ev): -40.7897 -40.7897 -40.7640 -40.7640 -40.7603 -40.7603 -11.7673 -11.7673 -11.2372 -11.2372 -0.2904 -0.2904 0.2427 0.2427 0.8393 0.8393 2.1391 2.1391 2.3801 2.3801 2.9119 2.9119 8.1588 8.1588 10.1248 10.1248 10.8200 10.8200 11.0303 11.0303 k = 0.2364 0.2364-0.0000 ( 7951 PWs) bands (ev): -40.7903 -40.7903 -40.7636 -40.7636 -40.7600 -40.7600 -11.7744 -11.7744 -11.2327 -11.2327 -0.2609 -0.2609 0.2797 0.2797 0.8145 0.8145 2.1194 2.1194 2.3968 2.3968 2.9012 2.9012 8.1649 8.1649 10.0369 10.0369 10.9098 10.9098 10.9308 10.9308 k = 0.2273 0.2273-0.0000 ( 7939 PWs) bands (ev): -40.7910 -40.7910 -40.7633 -40.7633 -40.7598 -40.7598 -11.7818 -11.7818 -11.2278 -11.2278 -0.2316 -0.2316 0.3130 0.3130 0.7903 0.7903 2.1052 2.1052 2.4140 2.4140 2.8907 2.8907 8.1655 8.1655 9.9488 9.9488 10.8126 10.8126 11.0279 11.0279 k = 0.2182 0.2182-0.0000 ( 7951 PWs) bands (ev): -40.7916 -40.7916 -40.7629 -40.7629 -40.7597 -40.7597 -11.7894 -11.7894 -11.2224 -11.2224 -0.2025 -0.2025 0.3421 0.3421 0.7667 0.7667 2.0968 2.0968 2.4316 2.4316 2.8804 2.8804 8.1599 8.1599 9.8640 9.8640 10.7069 10.7069 11.1399 11.1399 k = 0.2091 0.2091-0.0000 ( 7965 PWs) bands (ev): -40.7922 -40.7922 -40.7625 -40.7625 -40.7595 -40.7595 -11.7972 -11.7972 -11.2168 -11.2168 -0.1738 -0.1738 0.3666 0.3666 0.7440 0.7440 2.0945 2.0945 2.4495 2.4495 2.8705 2.8705 8.1478 8.1478 9.7846 9.7846 10.6031 10.6031 11.2553 11.2553 k = 0.2000 0.2000-0.0000 ( 7957 PWs) bands (ev): -40.7928 -40.7928 -40.7621 -40.7621 -40.7593 -40.7593 -11.8051 -11.8051 -11.2109 -11.2109 -0.1456 -0.1456 0.3865 0.3865 0.7223 0.7223 2.0985 2.0985 2.4676 2.4676 2.8609 2.8609 8.1288 8.1288 9.7116 9.7116 10.5013 10.5013 11.3732 11.3732 k = 0.1909 0.1909-0.0000 ( 7973 PWs) bands (ev): -40.7934 -40.7934 -40.7618 -40.7618 -40.7591 -40.7591 -11.8131 -11.8131 -11.2048 -11.2048 -0.1182 -0.1182 0.4017 0.4017 0.7014 0.7014 2.1086 2.1086 2.4859 2.4859 2.8517 2.8517 8.1026 8.1026 9.6457 9.6457 10.4021 10.4021 11.4931 11.4931 k = 0.1818 0.1818-0.0000 ( 7967 PWs) bands (ev): -40.7939 -40.7939 -40.7614 -40.7614 -40.7590 -40.7590 -11.8210 -11.8210 -11.1985 -11.1985 -0.0916 -0.0916 0.4126 0.4126 0.6815 0.6815 2.1247 2.1247 2.5041 2.5041 2.8430 2.8430 8.0695 8.0695 9.5872 9.5872 10.3055 10.3055 11.6148 11.6148 k = 0.1727 0.1727-0.0000 ( 7975 PWs) bands (ev): -40.7945 -40.7945 -40.7611 -40.7611 -40.7588 -40.7588 -11.8289 -11.8289 -11.1922 -11.1922 -0.0661 -0.0661 0.4195 0.4195 0.6624 0.6624 2.1463 2.1463 2.5222 2.5222 2.8347 2.8347 8.0299 8.0299 9.5359 9.5359 10.2118 10.2118 11.7381 11.7381 k = 0.1636 0.1636-0.0000 ( 7971 PWs) bands (ev): -40.7950 -40.7950 -40.7608 -40.7608 -40.7587 -40.7587 -11.8367 -11.8367 -11.1858 -11.1858 -0.0418 -0.0418 0.4231 0.4231 0.6440 0.6440 2.1730 2.1730 2.5402 2.5402 2.8270 2.8270 7.9842 7.9842 9.4914 9.4914 10.1212 10.1212 11.8631 11.8631 k = 0.1545 0.1545-0.0000 ( 7981 PWs) bands (ev): -40.7955 -40.7955 -40.7604 -40.7604 -40.7586 -40.7586 -11.8444 -11.8444 -11.1794 -11.1794 -0.0191 -0.0191 0.4242 0.4242 0.6262 0.6262 2.2040 2.2040 2.5578 2.5578 2.8198 2.8198 7.9334 7.9334 9.4533 9.4533 10.0341 10.0341 11.9897 11.9897 k = 0.1455 0.1455-0.0000 ( 7995 PWs) bands (ev): -40.7959 -40.7959 -40.7601 -40.7601 -40.7585 -40.7585 -11.8518 -11.8518 -11.1731 -11.1731 0.0020 0.0020 0.4234 0.4234 0.6089 0.6089 2.2386 2.2386 2.5751 2.5751 2.8133 2.8133 7.8785 7.8785 9.4208 9.4208 9.9505 9.9505 12.1182 12.1182 k = 0.1364 0.1364-0.0000 ( 7991 PWs) bands (ev): -40.7964 -40.7964 -40.7598 -40.7598 -40.7583 -40.7583 -11.8590 -11.8590 -11.1669 -11.1669 0.0211 0.0211 0.4216 0.4216 0.5921 0.5921 2.2759 2.2759 2.5919 2.5919 2.8075 2.8075 7.8206 7.8206 9.3932 9.3932 9.8708 9.8708 12.2485 12.2485 k = 0.1273 0.1273-0.0000 ( 7987 PWs) bands (ev): -40.7968 -40.7968 -40.7596 -40.7596 -40.7582 -40.7582 -11.8660 -11.8660 -11.1609 -11.1609 0.0382 0.0382 0.4195 0.4195 0.5756 0.5756 2.3151 2.3151 2.6082 2.6082 2.8024 2.8024 7.7606 7.7606 9.3697 9.3697 9.7950 9.7950 12.3808 12.3808 k = 0.1182 0.1182-0.0000 ( 7993 PWs) bands (ev): -40.7972 -40.7972 -40.7593 -40.7593 -40.7581 -40.7581 -11.8726 -11.8726 -11.1551 -11.1551 0.0530 0.0530 0.4176 0.4176 0.5595 0.5595 2.3553 2.3553 2.6240 2.6240 2.7980 2.7980 7.6999 7.6999 9.3497 9.3497 9.7235 9.7235 12.5152 12.5152 k = 0.1091 0.1091-0.0000 ( 7983 PWs) bands (ev): -40.7976 -40.7976 -40.7590 -40.7590 -40.7580 -40.7580 -11.8788 -11.8788 -11.1495 -11.1495 0.0655 0.0655 0.4163 0.4163 0.5440 0.5440 2.3954 2.3954 2.6394 2.6394 2.7945 2.7945 7.6392 7.6392 9.3327 9.3327 9.6564 9.6564 12.6519 12.6520 k = 0.1000 0.1000-0.0000 ( 7995 PWs) bands (ev): -40.7979 -40.7979 -40.7588 -40.7588 -40.7580 -40.7580 -11.8847 -11.8847 -11.1442 -11.1442 0.0756 0.0756 0.4160 0.4160 0.5291 0.5291 2.4346 2.4346 2.6545 2.6545 2.7918 2.7918 7.5797 7.5797 9.3181 9.3181 9.5940 9.5940 12.7910 12.7910 k = 0.0909 0.0909-0.0000 ( 7995 PWs) bands (ev): -40.7983 -40.7983 -40.7586 -40.7586 -40.7579 -40.7579 -11.8901 -11.8901 -11.1393 -11.1393 0.0835 0.0835 0.4167 0.4167 0.5150 0.5150 2.4718 2.4718 2.6694 2.6694 2.7900 2.7900 7.5221 7.5221 9.3055 9.3055 9.5363 9.5363 12.9325 12.9325 k = 0.0818 0.0818-0.0000 ( 7995 PWs) bands (ev): -40.7985 -40.7985 -40.7584 -40.7584 -40.7578 -40.7578 -11.8951 -11.8951 -11.1347 -11.1347 0.0894 0.0894 0.4183 0.4183 0.5017 0.5017 2.5059 2.5059 2.6845 2.6845 2.7890 2.7890 7.4674 7.4674 9.2947 9.2947 9.4835 9.4835 13.0762 13.0762 k = 0.0727 0.0727-0.0000 ( 7991 PWs) bands (ev): -40.7988 -40.7988 -40.7582 -40.7582 -40.7578 -40.7578 -11.8996 -11.8996 -11.1306 -11.1306 0.0934 0.0934 0.4208 0.4208 0.4895 0.4895 2.5360 2.5360 2.7000 2.7000 2.7887 2.7887 7.4162 7.4162 9.2854 9.2854 9.4358 9.4358 13.2221 13.2221 k = 0.0636 0.0636-0.0000 ( 7987 PWs) bands (ev): -40.7990 -40.7990 -40.7581 -40.7581 -40.7577 -40.7577 -11.9037 -11.9037 -11.1268 -11.1268 0.0959 0.0959 0.4239 0.4239 0.4784 0.4784 2.5614 2.5614 2.7162 2.7162 2.7890 2.7890 7.3694 7.3694 9.2774 9.2774 9.3934 9.3934 13.3694 13.3694 k = 0.0545 0.0545-0.0000 ( 7983 PWs) bands (ev): -40.7992 -40.7992 -40.7579 -40.7579 -40.7577 -40.7577 -11.9072 -11.9072 -11.1235 -11.1235 0.0974 0.0974 0.4272 0.4272 0.4686 0.4686 2.5818 2.5818 2.7327 2.7327 2.7899 2.7899 7.3274 7.3274 9.2707 9.2707 9.3564 9.3564 13.5172 13.5172 k = 0.0455 0.0455-0.0000 ( 7975 PWs) bands (ev): -40.7994 -40.7994 -40.7578 -40.7578 -40.7576 -40.7576 -11.9103 -11.9103 -11.1207 -11.1207 0.0980 0.0980 0.4306 0.4306 0.4601 0.4601 2.5973 2.5973 2.7490 2.7490 2.7910 2.7910 7.2908 7.2908 9.2650 9.2650 9.3249 9.3249 13.6631 13.6631 k = 0.0364 0.0364-0.0000 ( 7999 PWs) bands (ev): -40.7996 -40.7996 -40.7577 -40.7577 -40.7576 -40.7576 -11.9127 -11.9127 -11.1183 -11.1183 0.0981 0.0981 0.4338 0.4338 0.4530 0.4530 2.6087 2.6087 2.7642 2.7642 2.7923 2.7923 7.2602 7.2602 9.2605 9.2605 9.2989 9.2989 13.8009 13.8009 k = 0.0273 0.0273-0.0000 ( 7987 PWs) bands (ev): -40.7997 -40.7997 -40.7576 -40.7576 -40.7576 -40.7576 -11.9147 -11.9147 -11.1165 -11.1165 0.0979 0.0979 0.4365 0.4365 0.4475 0.4475 2.6166 2.6166 2.7771 2.7771 2.7935 2.7935 7.2359 7.2359 9.2570 9.2570 9.2787 9.2787 13.9156 13.9156 k = 0.0182 0.0182-0.0000 ( 7983 PWs) bands (ev): -40.7997 -40.7997 -40.7576 -40.7576 -40.7575 -40.7575 -11.9161 -11.9161 -11.1152 -11.1152 0.0976 0.0976 0.4386 0.4386 0.4435 0.4435 2.6218 2.6218 2.7870 2.7870 2.7944 2.7944 7.2184 7.2184 9.2545 9.2545 9.2642 9.2642 13.9878 13.9878 k = 0.0091 0.0091-0.0000 ( 8019 PWs) bands (ev): -40.7998 -40.7998 -40.7576 -40.7576 -40.7576 -40.7576 -11.9169 -11.9169 -11.1144 -11.1144 0.0974 0.0974 0.4399 0.4399 0.4411 0.4411 2.6248 2.6248 2.7932 2.7932 2.7951 2.7951 7.2077 7.2077 9.2530 9.2530 9.2554 9.2554 14.0223 14.0223 k = 0.0000 0.0000 0.0000 ( 8025 PWs) bands (ev): -40.7998 -40.7998 -40.7576 -40.7576 -40.7576 -40.7576 -11.9172 -11.9172 -11.1141 -11.1141 0.0973 0.0973 0.4403 0.4403 0.4403 0.4403 2.6257 2.6257 2.7953 2.7953 2.7953 2.7953 7.2042 7.2042 9.2525 9.2525 9.2525 9.2525 14.0321 14.0321 k = 0.0000 0.0000 0.0000 ( 8025 PWs) bands (ev): -40.7998 -40.7998 -40.7576 -40.7576 -40.7576 -40.7576 -11.9172 -11.9172 -11.1141 -11.1141 0.0973 0.0973 0.4403 0.4403 0.4403 0.4403 2.6257 2.6257 2.7953 2.7953 2.7953 2.7953 7.2042 7.2042 9.2525 9.2525 9.2525 9.2525 14.0321 14.0321 k = 0.0074 0.0074 0.0074 ( 8010 PWs) bands (ev): -40.7998 -40.7998 -40.7576 -40.7576 -40.7576 -40.7576 -11.9169 -11.9169 -11.1144 -11.1144 0.0974 0.0974 0.4399 0.4399 0.4411 0.4411 2.6248 2.6248 2.7931 2.7931 2.7952 2.7952 7.2076 7.2076 9.2541 9.2541 9.2542 9.2542 14.0225 14.0225 k = 0.0147 0.0147 0.0147 ( 7989 PWs) bands (ev): -40.7997 -40.7997 -40.7576 -40.7576 -40.7576 -40.7576 -11.9161 -11.9161 -11.1151 -11.1151 0.0976 0.0976 0.4385 0.4385 0.4435 0.4435 2.6219 2.6219 2.7868 2.7868 2.7949 2.7949 7.2181 7.2181 9.2590 9.2590 9.2594 9.2594 13.9898 13.9898 k = 0.0221 0.0221 0.0221 ( 7983 PWs) bands (ev): -40.7997 -40.7997 -40.7576 -40.7576 -40.7576 -40.7576 -11.9147 -11.9147 -11.1164 -11.1164 0.0979 0.0979 0.4364 0.4364 0.4476 0.4476 2.6166 2.6166 2.7768 2.7768 2.7944 2.7944 7.2354 7.2354 9.2672 9.2672 9.2679 9.2679 13.9298 13.9298 k = 0.0294 0.0294 0.0294 ( 7989 PWs) bands (ev): -40.7996 -40.7996 -40.7577 -40.7577 -40.7577 -40.7577 -11.9128 -11.9128 -11.1182 -11.1182 0.0981 0.0981 0.4333 0.4333 0.4533 0.4533 2.6083 2.6083 2.7642 2.7642 2.7936 2.7936 7.2593 7.2593 9.2785 9.2785 9.2798 9.2798 13.8473 13.8473 k = 0.0368 0.0368 0.0368 ( 7989 PWs) bands (ev): -40.7994 -40.7994 -40.7577 -40.7577 -40.7577 -40.7577 -11.9104 -11.9104 -11.1205 -11.1205 0.0981 0.0981 0.4294 0.4294 0.4608 0.4608 2.5961 2.5961 2.7501 2.7501 2.7927 2.7927 7.2895 7.2895 9.2930 9.2930 9.2950 9.2950 13.7502 13.7502 k = 0.0441 0.0441 0.0441 ( 7992 PWs) bands (ev): -40.7992 -40.7992 -40.7578 -40.7578 -40.7578 -40.7578 -11.9074 -11.9074 -11.1233 -11.1233 0.0977 0.0977 0.4247 0.4247 0.4701 0.4701 2.5790 2.5790 2.7361 2.7361 2.7916 2.7916 7.3257 7.3257 9.3106 9.3106 9.3135 9.3135 13.6428 13.6428 k = 0.0515 0.0515 0.0515 ( 7998 PWs) bands (ev): -40.7991 -40.7991 -40.7579 -40.7579 -40.7579 -40.7579 -11.9040 -11.9040 -11.1265 -11.1265 0.0968 0.0968 0.4192 0.4192 0.4813 0.4813 2.5561 2.5561 2.7235 2.7235 2.7902 2.7902 7.3676 7.3676 9.3312 9.3312 9.3351 9.3351 13.5271 13.5271 k = 0.0588 0.0588 0.0588 ( 7986 PWs) bands (ev): -40.7988 -40.7988 -40.7580 -40.7580 -40.7580 -40.7580 -11.9000 -11.9000 -11.1302 -11.1302 0.0951 0.0951 0.4129 0.4129 0.4942 0.4942 2.5274 2.5274 2.7129 2.7129 2.7886 2.7886 7.4146 7.4146 9.3547 9.3547 9.3599 9.3599 13.4053 13.4053 k = 0.0662 0.0662 0.0662 ( 7986 PWs) bands (ev): -40.7986 -40.7986 -40.7581 -40.7581 -40.7581 -40.7581 -11.8956 -11.8956 -11.1342 -11.1342 0.0926 0.0926 0.4058 0.4058 0.5087 0.5087 2.4936 2.4936 2.7043 2.7043 2.7867 2.7867 7.4665 7.4665 9.3810 9.3810 9.3876 9.3876 13.2809 13.2809 k = 0.0735 0.0735 0.0735 ( 7992 PWs) bands (ev): -40.7983 -40.7983 -40.7582 -40.7582 -40.7582 -40.7582 -11.8907 -11.8907 -11.1386 -11.1386 0.0891 0.0891 0.3979 0.3979 0.5248 0.5248 2.4557 2.4557 2.6975 2.6975 2.7846 2.7846 7.5227 7.5227 9.4101 9.4101 9.4182 9.4182 13.1567 13.1567 k = 0.0809 0.0809 0.0809 ( 7989 PWs) bands (ev): -40.7980 -40.7980 -40.7584 -40.7584 -40.7584 -40.7584 -11.8854 -11.8854 -11.1434 -11.1434 0.0847 0.0847 0.3893 0.3893 0.5420 0.5420 2.4149 2.4149 2.6919 2.6919 2.7822 2.7822 7.5829 7.5829 9.4417 9.4417 9.4515 9.4515 13.0337 13.0337 k = 0.0882 0.0882 0.0882 ( 7986 PWs) bands (ev): -40.7976 -40.7976 -40.7585 -40.7585 -40.7585 -40.7585 -11.8797 -11.8797 -11.1484 -11.1484 0.0791 0.0791 0.3801 0.3801 0.5601 0.5601 2.3724 2.3724 2.6872 2.6872 2.7795 2.7795 7.6466 7.6466 9.4757 9.4757 9.4873 9.4873 12.9104 12.9104 k = 0.0956 0.0956 0.0956 ( 7980 PWs) bands (ev): -40.7972 -40.7972 -40.7587 -40.7587 -40.7587 -40.7587 -11.8736 -11.8736 -11.1537 -11.1537 0.0725 0.0725 0.3701 0.3701 0.5784 0.5784 2.3294 2.3294 2.6830 2.6830 2.7766 2.7766 7.7135 7.7135 9.5120 9.5120 9.5256 9.5256 12.7825 12.7825 k = 0.1029 0.1029 0.1029 ( 7974 PWs) bands (ev): -40.7969 -40.7969 -40.7589 -40.7589 -40.7589 -40.7589 -11.8672 -11.8672 -11.1592 -11.1592 0.0649 0.0649 0.3596 0.3596 0.5966 0.5966 2.2870 2.2870 2.6792 2.6792 2.7733 2.7733 7.7831 7.7831 9.5504 9.5504 9.5662 9.5662 12.6480 12.6480 k = 0.1103 0.1103 0.1103 ( 7974 PWs) bands (ev): -40.7964 -40.7964 -40.7591 -40.7591 -40.7591 -40.7591 -11.8605 -11.8605 -11.1648 -11.1648 0.0563 0.0563 0.3484 0.3484 0.6138 0.6138 2.2462 2.2462 2.6755 2.6755 2.7697 2.7697 7.8552 7.8552 9.5907 9.5907 9.6087 9.6087 12.5093 12.5093 k = 0.1176 0.1176 0.1176 ( 7968 PWs) bands (ev): -40.7960 -40.7960 -40.7593 -40.7593 -40.7593 -40.7593 -11.8535 -11.8535 -11.1706 -11.1706 0.0467 0.0467 0.3367 0.3367 0.6293 0.6293 2.2083 2.2083 2.6719 2.6719 2.7658 2.7658 7.9295 7.9295 9.6326 9.6326 9.6531 9.6531 12.3678 12.3678 k = 0.1250 0.1250 0.1250 ( 7968 PWs) bands (ev): -40.7955 -40.7955 -40.7595 -40.7595 -40.7595 -40.7595 -11.8464 -11.8464 -11.1764 -11.1764 0.0361 0.0361 0.3245 0.3245 0.6424 0.6424 2.1742 2.1742 2.6683 2.6683 2.7615 2.7615 8.0056 8.0056 9.6760 9.6760 9.6991 9.6991 12.2244 12.2244 k = 0.1324 0.1324 0.1324 ( 7974 PWs) bands (ev): -40.7951 -40.7951 -40.7597 -40.7597 -40.7597 -40.7597 -11.8390 -11.8390 -11.1823 -11.1823 0.0247 0.0247 0.3118 0.3118 0.6521 0.6521 2.1451 2.1451 2.6646 2.6646 2.7569 2.7569 8.0833 8.0833 9.7206 9.7206 9.7464 9.7464 12.0798 12.0798 k = 0.1397 0.1397 0.1397 ( 7980 PWs) bands (ev): -40.7946 -40.7946 -40.7599 -40.7599 -40.7599 -40.7599 -11.8316 -11.8316 -11.1881 -11.1881 0.0125 0.0125 0.2986 0.2986 0.6578 0.6578 2.1219 2.1219 2.6608 2.6608 2.7519 2.7519 8.1624 8.1624 9.7661 9.7661 9.7947 9.7947 11.9343 11.9343 k = 0.1471 0.1471 0.1471 ( 7974 PWs) bands (ev): -40.7940 -40.7940 -40.7602 -40.7602 -40.7602 -40.7602 -11.8240 -11.8240 -11.1937 -11.1937 -0.0004 -0.0004 0.2850 0.2850 0.6586 0.6586 2.1054 2.1054 2.6567 2.6567 2.7465 2.7465 8.2426 8.2426 9.8123 9.8123 9.8439 9.8439 11.7885 11.7885 k = 0.1544 0.1544 0.1544 ( 7979 PWs) bands (ev): -40.7935 -40.7935 -40.7604 -40.7604 -40.7604 -40.7604 -11.8164 -11.8164 -11.1992 -11.1992 -0.0141 -0.0141 0.2711 0.2711 0.6542 0.6542 2.0961 2.0961 2.6524 2.6524 2.7408 2.7408 8.3239 8.3239 9.8590 9.8590 9.8936 9.8936 11.6429 11.6429 k = 0.1618 0.1618 0.1618 ( 7967 PWs) bands (ev): -40.7929 -40.7929 -40.7607 -40.7607 -40.7607 -40.7607 -11.8089 -11.8089 -11.2045 -11.2045 -0.0284 -0.0284 0.2568 0.2568 0.6442 0.6442 2.0946 2.0946 2.6479 2.6479 2.7346 2.7346 8.4060 8.4060 9.9058 9.9058 9.9434 9.9434 11.4980 11.4980 k = 0.1691 0.1691 0.1691 ( 7967 PWs) bands (ev): -40.7923 -40.7923 -40.7609 -40.7609 -40.7609 -40.7609 -11.8015 -11.8015 -11.2094 -11.2094 -0.0433 -0.0433 0.2422 0.2422 0.6286 0.6286 2.1007 2.1007 2.6430 2.6430 2.7280 2.7280 8.4887 8.4887 9.9523 9.9523 9.9931 9.9931 11.3543 11.3543 k = 0.1765 0.1765 0.1765 ( 7979 PWs) bands (ev): -40.7917 -40.7917 -40.7612 -40.7612 -40.7612 -40.7612 -11.7942 -11.7942 -11.2140 -11.2140 -0.0588 -0.0588 0.2273 0.2273 0.6076 0.6076 2.1141 2.1141 2.6379 2.6379 2.7211 2.7211 8.5720 8.5720 9.9984 9.9984 10.0423 10.0423 11.2124 11.2124 k = 0.1838 0.1838 0.1838 ( 7967 PWs) bands (ev): -40.7911 -40.7911 -40.7615 -40.7615 -40.7615 -40.7615 -11.7871 -11.7871 -11.2182 -11.2182 -0.0747 -0.0747 0.2123 0.2123 0.5817 0.5817 2.1345 2.1345 2.6325 2.6325 2.7137 2.7137 8.6557 8.6557 10.0436 10.0436 10.0907 10.0907 11.0728 11.0728 k = 0.1912 0.1912 0.1912 ( 7967 PWs) bands (ev): -40.7905 -40.7905 -40.7617 -40.7617 -40.7617 -40.7617 -11.7803 -11.7803 -11.2220 -11.2220 -0.0912 -0.0912 0.1970 0.1970 0.5515 0.5515 2.1610 2.1610 2.6267 2.6267 2.7059 2.7059 8.7396 8.7396 10.0878 10.0878 10.1378 10.1378 10.9361 10.9361 k = 0.1985 0.1985 0.1985 ( 7961 PWs) bands (ev): -40.7899 -40.7899 -40.7620 -40.7620 -40.7620 -40.7620 -11.7738 -11.7738 -11.2252 -11.2252 -0.1081 -0.1081 0.1816 0.1816 0.5177 0.5177 2.1928 2.1928 2.6206 2.6206 2.6977 2.6977 8.8235 8.8235 10.1304 10.1304 10.1834 10.1834 10.8030 10.8030 k = 0.2059 0.2059 0.2059 ( 7946 PWs) bands (ev): -40.7892 -40.7892 -40.7623 -40.7623 -40.7623 -40.7623 -11.7676 -11.7676 -11.2278 -11.2278 -0.1255 -0.1255 0.1661 0.1661 0.4811 0.4811 2.2290 2.2290 2.6142 2.6142 2.6891 2.6891 8.9073 8.9073 10.1713 10.1713 10.2272 10.2272 10.6742 10.6742 k = 0.2132 0.2132 0.2132 ( 7952 PWs) bands (ev): -40.7886 -40.7886 -40.7626 -40.7626 -40.7626 -40.7626 -11.7619 -11.7619 -11.2298 -11.2298 -0.1432 -0.1432 0.1505 0.1505 0.4424 0.4424 2.2687 2.2687 2.6075 2.6075 2.6802 2.6802 8.9907 8.9907 10.2099 10.2099 10.2688 10.2688 10.5508 10.5508 k = 0.2206 0.2206 0.2206 ( 7958 PWs) bands (ev): -40.7879 -40.7879 -40.7629 -40.7629 -40.7629 -40.7629 -11.7567 -11.7567 -11.2311 -11.2311 -0.1613 -0.1613 0.1349 0.1349 0.4023 0.4023 2.3109 2.3109 2.6006 2.6006 2.6708 2.6708 9.0732 9.0732 10.2451 10.2451 10.3080 10.3080 10.4345 10.4345 k = 0.2279 0.2279 0.2279 ( 7952 PWs) bands (ev): -40.7872 -40.7872 -40.7632 -40.7632 -40.7632 -40.7632 -11.7519 -11.7519 -11.2318 -11.2318 -0.1798 -0.1798 0.1192 0.1192 0.3613 0.3613 2.3548 2.3548 2.5933 2.5933 2.6611 2.6611 9.1544 9.1544 10.2679 10.2679 10.3355 10.3355 10.3445 10.3445 k = 0.2353 0.2353 0.2353 ( 7943 PWs) bands (ev): -40.7866 -40.7866 -40.7635 -40.7635 -40.7635 -40.7635 -11.7477 -11.7477 -11.2317 -11.2317 -0.1985 -0.1985 0.1036 0.1036 0.3201 0.3201 2.3994 2.3994 2.5859 2.5859 2.6511 2.6511 9.2332 9.2332 10.2077 10.2077 10.3257 10.3257 10.3784 10.3784 k = 0.2426 0.2426 0.2426 ( 7937 PWs) bands (ev): -40.7859 -40.7859 -40.7638 -40.7638 -40.7638 -40.7638 -11.7440 -11.7440 -11.2310 -11.2310 -0.2176 -0.2176 0.0880 0.0880 0.2791 0.2791 2.4438 2.4438 2.5785 2.5785 2.6407 2.6407 9.3080 9.3080 10.1193 10.1193 10.3523 10.3523 10.4095 10.4095 k = 0.2500 0.2500 0.2500 ( 7946 PWs) bands (ev): -40.7852 -40.7852 -40.7641 -40.7641 -40.7641 -40.7641 -11.7409 -11.7409 -11.2295 -11.2295 -0.2368 -0.2368 0.0724 0.0724 0.2388 0.2388 2.4867 2.4867 2.5718 2.5718 2.6301 2.6301 9.3759 9.3759 10.0422 10.0422 10.3795 10.3795 10.4379 10.4379 k = 0.2574 0.2574 0.2574 ( 7937 PWs) bands (ev): -40.7845 -40.7845 -40.7644 -40.7644 -40.7644 -40.7644 -11.7383 -11.7383 -11.2274 -11.2274 -0.2564 -0.2564 0.0570 0.0570 0.1995 0.1995 2.5243 2.5243 2.5687 2.5687 2.6192 2.6192 9.4320 9.4320 9.9837 9.9837 10.4053 10.4053 10.4637 10.4637 k = 0.2647 0.2647 0.2647 ( 7952 PWs) bands (ev): -40.7839 -40.7839 -40.7647 -40.7647 -40.7647 -40.7647 -11.7362 -11.7362 -11.2246 -11.2246 -0.2760 -0.2760 0.0418 0.0418 0.1614 0.1614 2.5403 2.5403 2.5851 2.5851 2.6080 2.6080 9.4691 9.4691 9.9521 9.9521 10.4296 10.4296 10.4873 10.4873 k = 0.2721 0.2721 0.2721 ( 7952 PWs) bands (ev): -40.7832 -40.7832 -40.7650 -40.7650 -40.7650 -40.7650 -11.7347 -11.7347 -11.2211 -11.2211 -0.2958 -0.2958 0.0267 0.0267 0.1249 0.1249 2.5365 2.5365 2.5966 2.5966 2.6184 2.6184 9.4817 9.4817 9.9536 9.9536 10.4523 10.4523 10.5088 10.5088 k = 0.2794 0.2794 0.2794 ( 7946 PWs) bands (ev): -40.7825 -40.7825 -40.7653 -40.7653 -40.7653 -40.7653 -11.7337 -11.7337 -11.2171 -11.2171 -0.3157 -0.3157 0.0118 0.0118 0.0900 0.0900 2.5287 2.5287 2.5851 2.5851 2.6523 2.6523 9.4719 9.4719 9.9863 9.9863 10.4738 10.4738 10.5286 10.5286 k = 0.2868 0.2868 0.2868 ( 7958 PWs) bands (ev): -40.7819 -40.7819 -40.7656 -40.7656 -40.7656 -40.7656 -11.7331 -11.7331 -11.2125 -11.2125 -0.3355 -0.3355 -0.0029 -0.0029 0.0570 0.0570 2.5199 2.5199 2.5734 2.5734 2.6835 2.6835 9.4492 9.4492 10.0413 10.0413 10.4944 10.4944 10.5470 10.5470 k = 0.2941 0.2941 0.2941 ( 7937 PWs) bands (ev): -40.7812 -40.7812 -40.7659 -40.7659 -40.7659 -40.7659 -11.7330 -11.7330 -11.2074 -11.2074 -0.3551 -0.3551 -0.0173 -0.0173 0.0259 0.0259 2.5107 2.5107 2.5616 2.5616 2.7109 2.7109 9.4227 9.4227 10.1096 10.1096 10.5143 10.5143 10.5643 10.5643 k = 0.3015 0.3015 0.3015 ( 7943 PWs) bands (ev): -40.7806 -40.7806 -40.7662 -40.7662 -40.7662 -40.7662 -11.7333 -11.7333 -11.2019 -11.2019 -0.3746 -0.3746 -0.0315 -0.0315 -0.0032 -0.0032 2.5013 2.5013 2.5498 2.5498 2.7341 2.7341 9.3983 9.3983 10.1855 10.1855 10.5339 10.5339 10.5809 10.5809 k = 0.3088 0.3088 0.3088 ( 7949 PWs) bands (ev): -40.7800 -40.7800 -40.7665 -40.7665 -40.7665 -40.7665 -11.7338 -11.7338 -11.1961 -11.1961 -0.3937 -0.3937 -0.0454 -0.0454 -0.0303 -0.0303 2.4917 2.4917 2.5380 2.5380 2.7527 2.7527 9.3794 9.3794 10.2657 10.2657 10.5537 10.5537 10.5969 10.5969 k = 0.3162 0.3162 0.3162 ( 7943 PWs) bands (ev): -40.7794 -40.7794 -40.7668 -40.7668 -40.7668 -40.7668 -11.7347 -11.7347 -11.1899 -11.1899 -0.4123 -0.4123 -0.0589 -0.0589 -0.0555 -0.0555 2.4820 2.4820 2.5261 2.5261 2.7664 2.7664 9.3677 9.3677 10.3478 10.3478 10.5744 10.5744 10.6127 10.6127 k = 0.3235 0.3235 0.3235 ( 7949 PWs) bands (ev): -40.7788 -40.7788 -40.7670 -40.7670 -40.7670 -40.7670 -11.7359 -11.7359 -11.1836 -11.1836 -0.4304 -0.4304 -0.0787 -0.0787 -0.0721 -0.0721 2.4723 2.4723 2.5143 2.5143 2.7751 2.7751 9.3645 9.3645 10.4295 10.4295 10.5973 10.5973 10.6283 10.6283 k = 0.3309 0.3309 0.3309 ( 7958 PWs) bands (ev): -40.7782 -40.7782 -40.7673 -40.7673 -40.7673 -40.7673 -11.7373 -11.7373 -11.1770 -11.1770 -0.4477 -0.4477 -0.1001 -0.1001 -0.0850 -0.0850 2.4626 2.4626 2.5027 2.5027 2.7789 2.7789 9.3702 9.3702 10.5064 10.5064 10.6263 10.6263 10.6439 10.6439 k = 0.3382 0.3382 0.3382 ( 7958 PWs) bands (ev): -40.7776 -40.7776 -40.7676 -40.7676 -40.7676 -40.7676 -11.7388 -11.7388 -11.1703 -11.1703 -0.4643 -0.4643 -0.1196 -0.1196 -0.0975 -0.0975 2.4530 2.4530 2.4911 2.4911 2.7777 2.7777 9.3852 9.3852 10.5686 10.5686 10.6596 10.6596 10.6707 10.6707 k = 0.3456 0.3456 0.3456 ( 7958 PWs) bands (ev): -40.7770 -40.7770 -40.7678 -40.7678 -40.7678 -40.7678 -11.7405 -11.7405 -11.1636 -11.1636 -0.4801 -0.4801 -0.1374 -0.1374 -0.1095 -0.1095 2.4435 2.4435 2.4798 2.4798 2.7719 2.7719 9.4094 9.4094 10.6090 10.6090 10.6754 10.6754 10.7374 10.7374 k = 0.3529 0.3529 0.3529 ( 7955 PWs) bands (ev): -40.7765 -40.7765 -40.7681 -40.7681 -40.7681 -40.7681 -11.7422 -11.7422 -11.1569 -11.1569 -0.4949 -0.4949 -0.1535 -0.1535 -0.1212 -0.1212 2.4342 2.4342 2.4686 2.4686 2.7615 2.7615 9.4428 9.4428 10.6366 10.6366 10.6913 10.6913 10.8169 10.8169 k = 0.3603 0.3603 0.3603 ( 7949 PWs) bands (ev): -40.7760 -40.7760 -40.7683 -40.7683 -40.7683 -40.7683 -11.7441 -11.7441 -11.1502 -11.1502 -0.5087 -0.5087 -0.1679 -0.1679 -0.1324 -0.1324 2.4250 2.4250 2.4578 2.4578 2.7470 2.7470 9.4850 9.4850 10.6595 10.6595 10.7074 10.7074 10.9009 10.9009 k = 0.3676 0.3676 0.3676 ( 7931 PWs) bands (ev): -40.7754 -40.7754 -40.7685 -40.7685 -40.7685 -40.7685 -11.7459 -11.7459 -11.1437 -11.1437 -0.5215 -0.5215 -0.1808 -0.1808 -0.1431 -0.1431 2.4161 2.4161 2.4472 2.4472 2.7287 2.7287 9.5358 9.5358 10.6805 10.6805 10.7235 10.7235 10.9859 10.9859 k = 0.3750 0.3750 0.3750 ( 7925 PWs) bands (ev): -40.7749 -40.7749 -40.7688 -40.7688 -40.7688 -40.7688 -11.7478 -11.7478 -11.1372 -11.1372 -0.5333 -0.5333 -0.1923 -0.1923 -0.1534 -0.1534 2.4074 2.4074 2.4370 2.4370 2.7071 2.7071 9.5946 9.5946 10.7006 10.7006 10.7395 10.7395 11.0706 11.0706 k = 0.3824 0.3824 0.3824 ( 7943 PWs) bands (ev): -40.7745 -40.7745 -40.7690 -40.7690 -40.7690 -40.7690 -11.7497 -11.7497 -11.1310 -11.1310 -0.5440 -0.5440 -0.2023 -0.2023 -0.1632 -0.1632 2.3990 2.3990 2.4272 2.4272 2.6826 2.6826 9.6609 9.6609 10.7200 10.7200 10.7555 10.7555 11.1541 11.1541 k = 0.3897 0.3897 0.3897 ( 7937 PWs) bands (ev): -40.7740 -40.7740 -40.7692 -40.7692 -40.7692 -40.7692 -11.7515 -11.7515 -11.1250 -11.1250 -0.5538 -0.5538 -0.2109 -0.2109 -0.1724 -0.1724 2.3909 2.3909 2.4178 2.4178 2.6559 2.6559 9.7341 9.7341 10.7389 10.7389 10.7713 10.7713 11.2355 11.2355 k = 0.3971 0.3971 0.3971 ( 7943 PWs) bands (ev): -40.7736 -40.7736 -40.7694 -40.7694 -40.7694 -40.7694 -11.7533 -11.7533 -11.1192 -11.1192 -0.5626 -0.5626 -0.2183 -0.2183 -0.1812 -0.1812 2.3832 2.3832 2.4088 2.4088 2.6275 2.6275 9.8135 9.8135 10.7573 10.7573 10.7868 10.7868 11.3141 11.3141 k = 0.4044 0.4044 0.4044 ( 7949 PWs) bands (ev): -40.7732 -40.7732 -40.7695 -40.7695 -40.7695 -40.7695 -11.7550 -11.7550 -11.1138 -11.1138 -0.5705 -0.5705 -0.2245 -0.2245 -0.1894 -0.1894 2.3759 2.3759 2.4003 2.4003 2.5979 2.5979 9.8984 9.8984 10.7752 10.7752 10.8019 10.8019 11.3890 11.3890 k = 0.4118 0.4118 0.4118 ( 7946 PWs) bands (ev): -40.7729 -40.7729 -40.7697 -40.7697 -40.7697 -40.7697 -11.7566 -11.7566 -11.1086 -11.1086 -0.5775 -0.5775 -0.2296 -0.2296 -0.1970 -0.1970 2.3690 2.3690 2.3923 2.3923 2.5677 2.5677 9.9880 9.9880 10.7923 10.7923 10.8165 10.8165 11.4591 11.4591 k = 0.4191 0.4191 0.4191 ( 7934 PWs) bands (ev): -40.7725 -40.7725 -40.7699 -40.7699 -40.7699 -40.7699 -11.7581 -11.7581 -11.1038 -11.1038 -0.5837 -0.5837 -0.2336 -0.2336 -0.2041 -0.2041 2.3625 2.3625 2.3848 2.3848 2.5375 2.5375 10.0814 10.0814 10.8087 10.8087 10.8304 10.8304 11.5232 11.5232 k = 0.4265 0.4265 0.4265 ( 7934 PWs) bands (ev): -40.7722 -40.7722 -40.7700 -40.7700 -40.7700 -40.7700 -11.7595 -11.7595 -11.0993 -11.0993 -0.5892 -0.5892 -0.2367 -0.2367 -0.2106 -0.2106 2.3564 2.3564 2.3780 2.3780 2.5078 2.5078 10.1777 10.1777 10.8241 10.8241 10.8435 10.8435 11.5799 11.5799 k = 0.4338 0.4338 0.4338 ( 7946 PWs) bands (ev): -40.7719 -40.7719 -40.7701 -40.7701 -40.7701 -40.7701 -11.7608 -11.7608 -11.0952 -11.0952 -0.5939 -0.5939 -0.2390 -0.2390 -0.2166 -0.2166 2.3508 2.3508 2.3716 2.3716 2.4792 2.4792 10.2757 10.2757 10.8385 10.8385 10.8558 10.8558 11.6281 11.6281 k = 0.4412 0.4412 0.4412 ( 7955 PWs) bands (ev): -40.7717 -40.7717 -40.7702 -40.7702 -40.7702 -40.7702 -11.7620 -11.7620 -11.0915 -11.0915 -0.5980 -0.5980 -0.2407 -0.2407 -0.2219 -0.2219 2.3456 2.3456 2.3659 2.3659 2.4522 2.4522 10.3742 10.3742 10.8518 10.8518 10.8670 10.8670 11.6674 11.6674 k = 0.4485 0.4485 0.4485 ( 7967 PWs) bands (ev): -40.7714 -40.7714 -40.7704 -40.7704 -40.7704 -40.7704 -11.7630 -11.7630 -11.0882 -11.0882 -0.6015 -0.6015 -0.2417 -0.2417 -0.2266 -0.2266 2.3409 2.3409 2.3609 2.3609 2.4272 2.4272 10.4717 10.4717 10.8638 10.8638 10.8772 10.8772 11.6980 11.6980 k = 0.4559 0.4559 0.4559 ( 7955 PWs) bands (ev): -40.7712 -40.7712 -40.7704 -40.7704 -40.7704 -40.7704 -11.7640 -11.7640 -11.0854 -11.0854 -0.6045 -0.6045 -0.2423 -0.2423 -0.2307 -0.2307 2.3366 2.3366 2.3564 2.3564 2.4049 2.4049 10.5664 10.5664 10.8744 10.8744 10.8863 10.8863 11.7209 11.7209 k = 0.4632 0.4632 0.4632 ( 7949 PWs) bands (ev): -40.7711 -40.7711 -40.7705 -40.7705 -40.7705 -40.7705 -11.7647 -11.7647 -11.0829 -11.0829 -0.6069 -0.6069 -0.2425 -0.2425 -0.2342 -0.2342 2.3326 2.3326 2.3527 2.3527 2.3856 2.3856 10.6559 10.6559 10.8836 10.8836 10.8941 10.8941 11.7374 11.7374 k = 0.4706 0.4706 0.4706 ( 7964 PWs) bands (ev): -40.7709 -40.7709 -40.7706 -40.7706 -40.7706 -40.7706 -11.7654 -11.7654 -11.0809 -11.0809 -0.6089 -0.6089 -0.2425 -0.2425 -0.2371 -0.2371 2.3289 2.3289 2.3495 2.3495 2.3698 2.3698 10.7373 10.7373 10.8913 10.8913 10.9005 10.9005 11.7487 11.7487 k = 0.4779 0.4779 0.4779 ( 7970 PWs) bands (ev): -40.7708 -40.7708 -40.7706 -40.7706 -40.7706 -40.7706 -11.7659 -11.7659 -11.0793 -11.0793 -0.6104 -0.6104 -0.2424 -0.2424 -0.2393 -0.2393 2.3253 2.3253 2.3471 2.3471 2.3578 2.3578 10.8073 10.8073 10.8974 10.8974 10.9056 10.9056 11.7558 11.7558 k = 0.4853 0.4853 0.4853 ( 8006 PWs) bands (ev): -40.7708 -40.7708 -40.7707 -40.7707 -40.7707 -40.7707 -11.7663 -11.7663 -11.0782 -11.0782 -0.6114 -0.6114 -0.2423 -0.2423 -0.2409 -0.2409 2.3220 2.3220 2.3454 2.3454 2.3498 2.3498 10.8614 10.8614 10.9021 10.9021 10.9093 10.9093 11.7598 11.7598 k = 0.4926 0.4926 0.4926 ( 8024 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7665 -11.7665 -11.0775 -11.0775 -0.6121 -0.6121 -0.2422 -0.2422 -0.2418 -0.2418 2.3196 2.3196 2.3443 2.3443 2.3454 2.3454 10.8944 10.8944 10.9066 10.9066 10.9115 10.9115 11.7616 11.7616 k = 0.5000 0.5000 0.5000 ( 8024 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7665 -11.7665 -11.0773 -11.0773 -0.6123 -0.6123 -0.2422 -0.2422 -0.2422 -0.2422 2.3187 2.3187 2.3440 2.3440 2.3440 2.3440 10.9016 10.9016 10.9122 10.9122 10.9122 10.9122 11.7621 11.7621 k = 0.5000 0.5000 0.5000 ( 8024 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7665 -11.7665 -11.0773 -11.0773 -0.6123 -0.6123 -0.2422 -0.2422 -0.2422 -0.2422 2.3187 2.3187 2.3440 2.3440 2.3440 2.3440 10.9016 10.9016 10.9122 10.9122 10.9122 10.9122 11.7621 11.7621 k = 0.4909 0.5000 0.4909 ( 8024 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7665 -11.7665 -11.0775 -11.0775 -0.6121 -0.6121 -0.2425 -0.2425 -0.2415 -0.2415 2.3196 2.3196 2.3444 2.3444 2.3453 2.3453 10.8948 10.8948 10.9061 10.9061 10.9113 10.9113 11.7616 11.7616 k = 0.4818 0.5000 0.4818 ( 8004 PWs) bands (ev): -40.7708 -40.7708 -40.7707 -40.7707 -40.7707 -40.7707 -11.7662 -11.7662 -11.0782 -11.0782 -0.6114 -0.6114 -0.2436 -0.2436 -0.2396 -0.2396 2.3221 2.3221 2.3459 2.3459 2.3495 2.3495 10.8641 10.8641 10.8973 10.8973 10.9102 10.9102 11.7594 11.7594 k = 0.4727 0.5000 0.4727 ( 7968 PWs) bands (ev): -40.7708 -40.7708 -40.7707 -40.7707 -40.7706 -40.7706 -11.7659 -11.7659 -11.0794 -11.0794 -0.6104 -0.6104 -0.2453 -0.2453 -0.2363 -0.2363 2.3248 2.3248 2.3496 2.3496 2.3563 2.3563 10.8133 10.8133 10.8841 10.8841 10.9101 10.9101 11.7541 11.7541 k = 0.4636 0.5000 0.4636 ( 7964 PWs) bands (ev): -40.7709 -40.7709 -40.7707 -40.7707 -40.7705 -40.7705 -11.7654 -11.7654 -11.0810 -11.0810 -0.6091 -0.6091 -0.2475 -0.2475 -0.2317 -0.2317 2.3266 2.3266 2.3567 2.3567 2.3657 2.3657 10.7481 10.7481 10.8649 10.8649 10.9105 10.9105 11.7443 11.7443 k = 0.4545 0.5000 0.4545 ( 7948 PWs) bands (ev): -40.7710 -40.7710 -40.7707 -40.7707 -40.7704 -40.7704 -11.7647 -11.7647 -11.0830 -11.0830 -0.6075 -0.6075 -0.2501 -0.2501 -0.2258 -0.2258 2.3269 2.3269 2.3678 2.3678 2.3776 2.3776 10.6723 10.6723 10.8397 10.8397 10.9112 10.9112 11.7295 11.7295 k = 0.4455 0.5000 0.4455 ( 7942 PWs) bands (ev): -40.7711 -40.7711 -40.7707 -40.7707 -40.7703 -40.7703 -11.7639 -11.7639 -11.0855 -11.0855 -0.6058 -0.6058 -0.2529 -0.2529 -0.2185 -0.2185 2.3259 2.3259 2.3822 2.3822 2.3918 2.3918 10.5895 10.5895 10.8081 10.8081 10.9121 10.9121 11.7096 11.7096 k = 0.4364 0.5000 0.4364 ( 7950 PWs) bands (ev): -40.7713 -40.7713 -40.7707 -40.7707 -40.7702 -40.7702 -11.7630 -11.7630 -11.0884 -11.0884 -0.6040 -0.6040 -0.2557 -0.2557 -0.2098 -0.2098 2.3241 2.3241 2.3994 2.3994 2.4083 2.4083 10.5022 10.5022 10.7697 10.7697 10.9133 10.9133 11.6853 11.6853 k = 0.4273 0.5000 0.4273 ( 7942 PWs) bands (ev): -40.7714 -40.7714 -40.7707 -40.7707 -40.7700 -40.7700 -11.7619 -11.7619 -11.0917 -11.0917 -0.6022 -0.6022 -0.2582 -0.2582 -0.1996 -0.1996 2.3217 2.3217 2.4192 2.4192 2.4267 2.4267 10.4126 10.4126 10.7245 10.7245 10.9147 10.9147 11.6573 11.6573 k = 0.4182 0.5000 0.4182 ( 7944 PWs) bands (ev): -40.7716 -40.7716 -40.7707 -40.7707 -40.7698 -40.7698 -11.7607 -11.7607 -11.0955 -11.0955 -0.6007 -0.6007 -0.2601 -0.2601 -0.1880 -0.1880 2.3187 2.3187 2.4410 2.4410 2.4468 2.4468 10.3223 10.3223 10.6723 10.6723 10.9164 10.9164 11.6265 11.6265 k = 0.4091 0.5000 0.4091 ( 7928 PWs) bands (ev): -40.7718 -40.7718 -40.7707 -40.7707 -40.7696 -40.7696 -11.7594 -11.7594 -11.0996 -11.0996 -0.5995 -0.5995 -0.2613 -0.2613 -0.1749 -0.1749 2.3153 2.3153 2.4647 2.4647 2.4684 2.4684 10.2324 10.2324 10.6133 10.6133 10.9183 10.9183 11.5931 11.5931 k = 0.4000 0.5000 0.4000 ( 7932 PWs) bands (ev): -40.7721 -40.7721 -40.7707 -40.7707 -40.7694 -40.7694 -11.7580 -11.7580 -11.1041 -11.1041 -0.5987 -0.5987 -0.2613 -0.2613 -0.1603 -0.1603 2.3116 2.3116 2.4899 2.4899 2.4912 2.4912 10.1442 10.1442 10.5477 10.5477 10.9205 10.9205 11.5572 11.5572 k = 0.3909 0.5000 0.3909 ( 7938 PWs) bands (ev): -40.7723 -40.7723 -40.7707 -40.7707 -40.7692 -40.7692 -11.7564 -11.7564 -11.1089 -11.1089 -0.5984 -0.5984 -0.2601 -0.2601 -0.1442 -0.1442 2.3075 2.3075 2.5142 2.5142 2.5170 2.5170 10.0584 10.0584 10.4763 10.4763 10.9229 10.9229 11.5180 11.5180 k = 0.3818 0.5000 0.3818 ( 7940 PWs) bands (ev): -40.7726 -40.7726 -40.7707 -40.7707 -40.7689 -40.7689 -11.7547 -11.7547 -11.1141 -11.1141 -0.5988 -0.5988 -0.2573 -0.2573 -0.1265 -0.1265 2.3030 2.3030 2.5381 2.5381 2.5448 2.5448 9.9757 9.9757 10.3996 10.3996 10.9257 10.9257 11.4740 11.4740 k = 0.3727 0.5000 0.3727 ( 7932 PWs) bands (ev): -40.7729 -40.7729 -40.7707 -40.7707 -40.7687 -40.7687 -11.7530 -11.7530 -11.1196 -11.1196 -0.5998 -0.5998 -0.2528 -0.2528 -0.1073 -0.1073 2.2982 2.2982 2.5619 2.5619 2.5734 2.5734 9.8967 9.8967 10.3187 10.3187 10.9287 10.9287 11.4242 11.4242 k = 0.3636 0.5000 0.3636 ( 7934 PWs) bands (ev): -40.7732 -40.7732 -40.7708 -40.7708 -40.7684 -40.7684 -11.7511 -11.7511 -11.1254 -11.1254 -0.6014 -0.6014 -0.2465 -0.2465 -0.0865 -0.0865 2.2931 2.2931 2.5853 2.5853 2.6026 2.6026 9.8221 9.8221 10.2345 10.2345 10.9321 10.9321 11.3679 11.3679 k = 0.3545 0.5000 0.3545 ( 7924 PWs) bands (ev): -40.7736 -40.7736 -40.7708 -40.7708 -40.7681 -40.7681 -11.7492 -11.7492 -11.1314 -11.1314 -0.6035 -0.6035 -0.2383 -0.2383 -0.0641 -0.0641 2.2878 2.2878 2.6080 2.6080 2.6321 2.6321 9.7523 9.7523 10.1479 10.1479 10.9357 10.9357 11.3058 11.3058 k = 0.3455 0.5000 0.3455 ( 7936 PWs) bands (ev): -40.7739 -40.7739 -40.7708 -40.7708 -40.7678 -40.7678 -11.7471 -11.7471 -11.1377 -11.1377 -0.6060 -0.6060 -0.2281 -0.2281 -0.0403 -0.0403 2.2822 2.2822 2.6296 2.6296 2.6615 2.6615 9.6877 9.6877 10.0599 10.0599 10.9398 10.9398 11.2387 11.2387 k = 0.3364 0.5000 0.3364 ( 7940 PWs) bands (ev): -40.7743 -40.7743 -40.7708 -40.7708 -40.7675 -40.7675 -11.7450 -11.7450 -11.1443 -11.1443 -0.6089 -0.6089 -0.2160 -0.2160 -0.0149 -0.0149 2.2764 2.2764 2.6498 2.6498 2.6906 2.6906 9.6288 9.6288 9.9716 9.9716 10.9441 10.9441 11.1678 11.1678 k = 0.3273 0.5000 0.3273 ( 7936 PWs) bands (ev): -40.7746 -40.7746 -40.7708 -40.7708 -40.7671 -40.7671 -11.7428 -11.7428 -11.1510 -11.1510 -0.6119 -0.6119 -0.2020 -0.2020 0.0118 0.0118 2.2703 2.2703 2.6682 2.6682 2.7189 2.7189 9.5758 9.5758 9.8836 9.8836 10.9488 10.9488 11.0937 11.0937 k = 0.3182 0.5000 0.3182 ( 7944 PWs) bands (ev): -40.7750 -40.7750 -40.7708 -40.7708 -40.7668 -40.7668 -11.7406 -11.7406 -11.1579 -11.1579 -0.6149 -0.6149 -0.1861 -0.1861 0.0400 0.0400 2.2640 2.2640 2.6845 2.6845 2.7462 2.7462 9.5292 9.5292 9.7970 9.7970 10.9539 10.9539 11.0171 11.0171 k = 0.3091 0.5000 0.3091 ( 7934 PWs) bands (ev): -40.7754 -40.7754 -40.7708 -40.7708 -40.7664 -40.7664 -11.7383 -11.7383 -11.1650 -11.1650 -0.6177 -0.6177 -0.1684 -0.1684 0.0696 0.0696 2.2576 2.2576 2.6984 2.6984 2.7720 2.7720 9.4892 9.4892 9.7122 9.7122 10.9385 10.9385 10.9594 10.9594 k = 0.3000 0.5000 0.3000 ( 7950 PWs) bands (ev): -40.7758 -40.7758 -40.7708 -40.7708 -40.7661 -40.7661 -11.7360 -11.7360 -11.1722 -11.1722 -0.6202 -0.6202 -0.1489 -0.1489 0.1004 0.1004 2.2510 2.2510 2.7096 2.7096 2.7960 2.7960 9.4561 9.4561 9.6301 9.6301 10.8581 10.8581 10.9652 10.9652 k = 0.2909 0.5000 0.2909 ( 7930 PWs) bands (ev): -40.7762 -40.7762 -40.7708 -40.7708 -40.7657 -40.7657 -11.7336 -11.7336 -11.1795 -11.1795 -0.6223 -0.6223 -0.1276 -0.1276 0.1325 0.1325 2.2443 2.2443 2.7180 2.7180 2.8179 2.8179 9.4300 9.4300 9.5512 9.5512 10.7764 10.7764 10.9713 10.9713 k = 0.2818 0.5000 0.2818 ( 7942 PWs) bands (ev): -40.7766 -40.7766 -40.7709 -40.7709 -40.7654 -40.7654 -11.7312 -11.7312 -11.1869 -11.1869 -0.6238 -0.6238 -0.1047 -0.1047 0.1657 0.1657 2.2375 2.2375 2.7233 2.7233 2.8374 2.8374 9.4111 9.4111 9.4761 9.4761 10.6937 10.6937 10.9779 10.9779 k = 0.2727 0.5000 0.2727 ( 7946 PWs) bands (ev): -40.7770 -40.7770 -40.7709 -40.7709 -40.7650 -40.7650 -11.7288 -11.7288 -11.1944 -11.1944 -0.6246 -0.6246 -0.0802 -0.0802 0.1999 0.1999 2.2306 2.2306 2.7255 2.7255 2.8540 2.8540 9.3992 9.3992 9.4054 9.4054 10.6101 10.6101 10.9847 10.9847 k = 0.2636 0.5000 0.2636 ( 7950 PWs) bands (ev): -40.7774 -40.7774 -40.7709 -40.7709 -40.7646 -40.7646 -11.7264 -11.7264 -11.2018 -11.2018 -0.6246 -0.6246 -0.0541 -0.0541 0.2351 0.2351 2.2236 2.2236 2.7244 2.7244 2.8676 2.8676 9.3384 9.3384 9.3955 9.3955 10.5259 10.5259 10.9920 10.9920 k = 0.2545 0.5000 0.2545 ( 7950 PWs) bands (ev): -40.7779 -40.7779 -40.7709 -40.7709 -40.7642 -40.7642 -11.7240 -11.7240 -11.2093 -11.2093 -0.6238 -0.6238 -0.0265 -0.0265 0.2712 0.2712 2.2166 2.2166 2.7199 2.7199 2.8777 2.8777 9.2767 9.2767 9.3988 9.3988 10.4414 10.4414 10.9995 10.9995 k = 0.2455 0.5000 0.2455 ( 7944 PWs) bands (ev): -40.7783 -40.7783 -40.7709 -40.7709 -40.7638 -40.7638 -11.7216 -11.7216 -11.2167 -11.2167 -0.6220 -0.6220 0.0026 0.0026 0.3081 0.3081 2.2096 2.2096 2.7121 2.7121 2.8842 2.8842 9.2200 9.2200 9.4095 9.4095 10.3568 10.3568 11.0074 11.0074 k = 0.2364 0.5000 0.2364 ( 7950 PWs) bands (ev): -40.7787 -40.7787 -40.7709 -40.7709 -40.7635 -40.7635 -11.7192 -11.7192 -11.2241 -11.2241 -0.6194 -0.6194 0.0332 0.0332 0.3457 0.3457 2.2026 2.2026 2.7011 2.7011 2.8868 2.8868 9.1685 9.1685 9.4274 9.4274 10.2722 10.2722 11.0156 11.0156 k = 0.2273 0.5000 0.2273 ( 7962 PWs) bands (ev): -40.7791 -40.7791 -40.7709 -40.7709 -40.7631 -40.7631 -11.7168 -11.7168 -11.2315 -11.2315 -0.6157 -0.6157 0.0651 0.0651 0.3838 0.3838 2.1956 2.1956 2.6869 2.6869 2.8855 2.8855 9.1221 9.1221 9.4525 9.4525 10.1880 10.1880 11.0240 11.0240 k = 0.2182 0.5000 0.2182 ( 7950 PWs) bands (ev): -40.7795 -40.7795 -40.7709 -40.7709 -40.7627 -40.7627 -11.7144 -11.7144 -11.2387 -11.2387 -0.6111 -0.6111 0.0984 0.0984 0.4224 0.4224 2.1886 2.1886 2.6696 2.6696 2.8800 2.8800 9.0809 9.0809 9.4846 9.4846 10.1043 10.1043 11.0327 11.0327 k = 0.2091 0.5000 0.2091 ( 7954 PWs) bands (ev): -40.7800 -40.7800 -40.7710 -40.7710 -40.7623 -40.7623 -11.7121 -11.7121 -11.2458 -11.2458 -0.6055 -0.6055 0.1330 0.1330 0.4614 0.4614 2.1818 2.1818 2.6494 2.6494 2.8703 2.8703 9.0449 9.0449 9.5234 9.5234 10.0214 10.0214 11.0415 11.0415 k = 0.2000 0.5000 0.2000 ( 7942 PWs) bands (ev): -40.7804 -40.7804 -40.7710 -40.7710 -40.7620 -40.7620 -11.7098 -11.7098 -11.2528 -11.2528 -0.5990 -0.5990 0.1687 0.1687 0.5005 0.5005 2.1750 2.1750 2.6266 2.6266 2.8565 2.8565 9.0137 9.0137 9.5687 9.5687 9.9396 9.9396 11.0506 11.0506 k = 0.1909 0.5000 0.1909 ( 7946 PWs) bands (ev): -40.7808 -40.7808 -40.7710 -40.7710 -40.7616 -40.7616 -11.7076 -11.7076 -11.2597 -11.2597 -0.5915 -0.5915 0.2057 0.2057 0.5398 0.5398 2.1683 2.1683 2.6014 2.6014 2.8385 2.8385 8.9873 8.9873 9.6201 9.6201 9.8590 9.8590 11.0598 11.0598 k = 0.1818 0.5000 0.1818 ( 7942 PWs) bands (ev): -40.7812 -40.7812 -40.7710 -40.7710 -40.7612 -40.7612 -11.7054 -11.7054 -11.2663 -11.2663 -0.5831 -0.5831 0.2436 0.2436 0.5791 0.5791 2.1618 2.1618 2.5741 2.5741 2.8165 2.8165 8.9653 8.9653 9.6767 9.6767 9.7806 9.7806 11.0691 11.0691 k = 0.1727 0.5000 0.1727 ( 7946 PWs) bands (ev): -40.7815 -40.7815 -40.7710 -40.7710 -40.7609 -40.7609 -11.7033 -11.7033 -11.2728 -11.2728 -0.5740 -0.5740 0.2826 0.2826 0.6182 0.6182 2.1555 2.1555 2.5449 2.5449 2.7906 2.7906 8.9474 8.9474 9.6978 9.6978 9.7449 9.7449 11.0784 11.0784 k = 0.1636 0.5000 0.1636 ( 7946 PWs) bands (ev): -40.7819 -40.7819 -40.7710 -40.7710 -40.7606 -40.7606 -11.7013 -11.7013 -11.2790 -11.2790 -0.5640 -0.5640 0.3223 0.3223 0.6571 0.6571 2.1493 2.1493 2.5142 2.5142 2.7611 2.7611 8.9333 8.9333 9.6248 9.6248 9.8103 9.8103 11.0877 11.0877 k = 0.1545 0.5000 0.1545 ( 7942 PWs) bands (ev): -40.7823 -40.7823 -40.7710 -40.7710 -40.7602 -40.7602 -11.6994 -11.6994 -11.2850 -11.2850 -0.5535 -0.5535 0.3628 0.3628 0.6956 0.6956 2.1433 2.1433 2.4823 2.4823 2.7282 2.7282 8.9226 8.9226 9.5517 9.5517 9.8829 9.8829 11.0970 11.0970 k = 0.1455 0.5000 0.1455 ( 7942 PWs) bands (ev): -40.7826 -40.7826 -40.7710 -40.7710 -40.7599 -40.7599 -11.6975 -11.6975 -11.2908 -11.2908 -0.5423 -0.5423 0.4038 0.4038 0.7336 0.7336 2.1376 2.1376 2.4496 2.4496 2.6922 2.6922 8.9148 8.9148 9.4807 9.4807 9.9600 9.9600 11.1062 11.1062 k = 0.1364 0.5000 0.1364 ( 7942 PWs) bands (ev): -40.7829 -40.7829 -40.7710 -40.7710 -40.7596 -40.7596 -11.6957 -11.6957 -11.2963 -11.2963 -0.5307 -0.5307 0.4451 0.4451 0.7710 0.7710 2.1321 2.1321 2.4164 2.4164 2.6535 2.6535 8.9096 8.9096 9.4123 9.4123 10.0411 10.0411 11.1152 11.1152 k = 0.1273 0.5000 0.1273 ( 7942 PWs) bands (ev): -40.7832 -40.7832 -40.7710 -40.7710 -40.7594 -40.7594 -11.6940 -11.6940 -11.3015 -11.3015 -0.5188 -0.5188 0.4866 0.4866 0.8077 0.8077 2.1268 2.1268 2.3831 2.3831 2.6125 2.6125 8.9066 8.9066 9.3469 9.3469 10.1256 10.1256 11.1241 11.1241 k = 0.1182 0.5000 0.1182 ( 7946 PWs) bands (ev): -40.7835 -40.7835 -40.7711 -40.7711 -40.7591 -40.7591 -11.6924 -11.6924 -11.3064 -11.3064 -0.5067 -0.5067 0.5279 0.5279 0.8437 0.8437 2.1218 2.1218 2.3500 2.3500 2.5695 2.5695 8.9053 8.9053 9.2846 9.2846 10.2130 10.2130 11.1326 11.1326 k = 0.1091 0.5000 0.1091 ( 7930 PWs) bands (ev): -40.7838 -40.7838 -40.7711 -40.7711 -40.7588 -40.7588 -11.6909 -11.6909 -11.3110 -11.3110 -0.4946 -0.4946 0.5687 0.5687 0.8788 0.8788 2.1171 2.1171 2.3175 2.3175 2.5250 2.5250 8.9055 8.9055 9.2257 9.2257 10.3028 10.3028 11.1408 11.1408 k = 0.1000 0.5000 0.1000 ( 7934 PWs) bands (ev): -40.7841 -40.7841 -40.7711 -40.7711 -40.7586 -40.7586 -11.6895 -11.6895 -11.3153 -11.3153 -0.4825 -0.4825 0.6087 0.6087 0.9130 0.9130 2.1127 2.1127 2.2859 2.2859 2.4796 2.4796 8.9068 8.9068 9.1705 9.1705 10.3944 10.3944 11.1486 11.1486 k = 0.0909 0.5000 0.0909 ( 7946 PWs) bands (ev): -40.7843 -40.7843 -40.7711 -40.7711 -40.7584 -40.7584 -11.6882 -11.6882 -11.3193 -11.3193 -0.4708 -0.4708 0.6474 0.6474 0.9461 0.9461 2.1086 2.1086 2.2557 2.2557 2.4338 2.4338 8.9089 8.9089 9.1191 9.1191 10.4872 10.4872 11.1560 11.1560 k = 0.0818 0.5000 0.0818 ( 7950 PWs) bands (ev): -40.7845 -40.7845 -40.7711 -40.7711 -40.7582 -40.7582 -11.6870 -11.6870 -11.3229 -11.3229 -0.4594 -0.4594 0.6844 0.6844 0.9782 0.9782 2.1048 2.1048 2.2272 2.2272 2.3883 2.3883 8.9116 8.9116 9.0719 9.0719 10.5805 10.5805 11.1629 11.1629 k = 0.0727 0.5000 0.0727 ( 7954 PWs) bands (ev): -40.7847 -40.7847 -40.7711 -40.7711 -40.7580 -40.7580 -11.6860 -11.6860 -11.3261 -11.3261 -0.4487 -0.4487 0.7191 0.7191 1.0090 1.0090 2.1013 2.1013 2.2006 2.2006 2.3437 2.3437 8.9145 8.9145 9.0290 9.0290 10.6735 10.6735 11.1692 11.1692 k = 0.0636 0.5000 0.0636 ( 7942 PWs) bands (ev): -40.7849 -40.7849 -40.7711 -40.7711 -40.7579 -40.7579 -11.6850 -11.6850 -11.3290 -11.3290 -0.4388 -0.4388 0.7512 0.7512 1.0384 1.0384 2.0981 2.0981 2.1763 2.1763 2.3008 2.3008 8.9175 8.9175 8.9907 8.9907 10.7652 10.7652 11.1749 11.1749 k = 0.0545 0.5000 0.0545 ( 7938 PWs) bands (ev): -40.7851 -40.7851 -40.7711 -40.7711 -40.7577 -40.7577 -11.6842 -11.6842 -11.3315 -11.3315 -0.4298 -0.4298 0.7800 0.7800 1.0659 1.0659 2.0952 2.0952 2.1548 2.1548 2.2605 2.2605 8.9204 8.9204 8.9571 8.9571 10.8544 10.8544 11.1799 11.1799 k = 0.0455 0.5000 0.0455 ( 7934 PWs) bands (ev): -40.7852 -40.7852 -40.7711 -40.7711 -40.7576 -40.7576 -11.6835 -11.6835 -11.3337 -11.3337 -0.4218 -0.4218 0.8051 0.8051 1.0913 1.0913 2.0924 2.0924 2.1362 2.1362 2.2238 2.2238 8.9230 8.9230 8.9285 8.9285 10.9396 10.9396 11.1842 11.1842 k = 0.0364 0.5000 0.0364 ( 7942 PWs) bands (ev): -40.7853 -40.7853 -40.7711 -40.7711 -40.7575 -40.7575 -11.6830 -11.6830 -11.3354 -11.3354 -0.4151 -0.4151 0.8260 0.8260 1.1137 1.1137 2.0895 2.0895 2.1210 2.1210 2.1917 2.1917 8.9046 8.9046 8.9255 8.9255 11.0185 11.0185 11.1879 11.1879 k = 0.0273 0.5000 0.0273 ( 7940 PWs) bands (ev): -40.7854 -40.7854 -40.7711 -40.7711 -40.7574 -40.7574 -11.6825 -11.6825 -11.3368 -11.3368 -0.4098 -0.4098 0.8427 0.8427 1.1324 1.1324 2.0864 2.0864 2.1097 2.1097 2.1654 2.1654 8.8860 8.8860 8.9275 8.9275 11.0881 11.0881 11.1907 11.1907 k = 0.0182 0.5000 0.0182 ( 7940 PWs) bands (ev): -40.7854 -40.7854 -40.7711 -40.7711 -40.7574 -40.7574 -11.6822 -11.6822 -11.3378 -11.3378 -0.4059 -0.4059 0.8546 0.8546 1.1466 1.1466 2.0828 2.0828 2.1025 2.1025 2.1459 2.1459 8.8727 8.8727 8.9289 8.9289 11.1441 11.1441 11.1928 11.1928 k = 0.0091 0.5000 0.0091 ( 7940 PWs) bands (ev): -40.7855 -40.7855 -40.7711 -40.7711 -40.7573 -40.7573 -11.6820 -11.6820 -11.3384 -11.3384 -0.4036 -0.4036 0.8619 0.8619 1.1555 1.1555 2.0798 2.0798 2.0989 2.0989 2.1339 2.1339 8.8646 8.8646 8.9297 8.9297 11.1809 11.1809 11.1944 11.1944 k = 0.0000 0.5000-0.0000 ( 7960 PWs) bands (ev): -40.7855 -40.7855 -40.7711 -40.7711 -40.7573 -40.7573 -11.6819 -11.6819 -11.3386 -11.3386 -0.4028 -0.4028 0.8643 0.8643 1.1586 1.1586 2.0786 2.0786 2.0978 2.0978 2.1299 2.1299 8.8620 8.8620 8.9300 8.9300 11.1920 11.1920 11.1967 11.1967 k = 0.5000 0.5000-0.0000 ( 7884 PWs) bands (ev): -40.7712 -40.7712 -40.7709 -40.7709 -40.7709 -40.7709 -11.7211 -11.7211 -11.2135 -11.2135 -0.8576 -0.8576 -0.6396 -0.6396 1.2517 1.2517 2.2747 2.2747 3.1028 3.1028 3.1453 3.1453 7.4644 7.4644 8.8657 8.8657 10.2967 10.2967 10.2967 10.2967 k = 0.5000 0.5000 0.0128 ( 7916 PWs) bands (ev): -40.7712 -40.7712 -40.7709 -40.7709 -40.7709 -40.7709 -11.7211 -11.7211 -11.2133 -11.2133 -0.8572 -0.8572 -0.6391 -0.6391 1.2481 1.2481 2.2748 2.2748 3.1016 3.1016 3.1441 3.1441 7.4711 7.4711 8.8677 8.8677 10.2970 10.2970 10.2971 10.2971 k = 0.5000 0.5000 0.0256 ( 7924 PWs) bands (ev): -40.7712 -40.7712 -40.7709 -40.7709 -40.7709 -40.7709 -11.7213 -11.7213 -11.2126 -11.2126 -0.8558 -0.8558 -0.6375 -0.6375 1.2374 1.2374 2.2751 2.2751 3.0980 3.0980 3.1403 3.1403 7.4912 7.4912 8.8735 8.8735 10.2979 10.2979 10.2982 10.2982 k = 0.5000 0.5000 0.0385 ( 7928 PWs) bands (ev): -40.7712 -40.7712 -40.7709 -40.7709 -40.7709 -40.7709 -11.7217 -11.7217 -11.2116 -11.2116 -0.8535 -0.8535 -0.6349 -0.6349 1.2197 1.2197 2.2755 2.2755 3.0921 3.0921 3.1341 3.1341 7.5244 7.5244 8.8832 8.8832 10.2995 10.2995 10.3001 10.3001 k = 0.5000 0.5000 0.0513 ( 7928 PWs) bands (ev): -40.7712 -40.7712 -40.7709 -40.7709 -40.7709 -40.7709 -11.7222 -11.7222 -11.2101 -11.2101 -0.8504 -0.8504 -0.6312 -0.6312 1.1954 1.1954 2.2762 2.2762 3.0839 3.0839 3.1254 3.1254 7.5704 7.5704 8.8968 8.8968 10.3016 10.3016 10.3028 10.3028 k = 0.5000 0.5000 0.0641 ( 7936 PWs) bands (ev): -40.7712 -40.7712 -40.7709 -40.7709 -40.7709 -40.7709 -11.7229 -11.7229 -11.2082 -11.2082 -0.8463 -0.8463 -0.6266 -0.6266 1.1648 1.1648 2.2771 2.2771 3.0734 3.0734 3.1144 3.1144 7.6289 7.6289 8.9142 8.9142 10.3045 10.3045 10.3063 10.3063 k = 0.5000 0.5000 0.0769 ( 7928 PWs) bands (ev): -40.7712 -40.7712 -40.7709 -40.7709 -40.7709 -40.7709 -11.7237 -11.7237 -11.2059 -11.2059 -0.8414 -0.8414 -0.6209 -0.6209 1.1284 1.1284 2.2782 2.2782 3.0607 3.0607 3.1010 3.1010 7.6993 7.6993 8.9354 8.9354 10.3081 10.3081 10.3106 10.3106 k = 0.5000 0.5000 0.0897 ( 7928 PWs) bands (ev): -40.7712 -40.7712 -40.7709 -40.7709 -40.7709 -40.7709 -11.7246 -11.7246 -11.2033 -11.2033 -0.8357 -0.8357 -0.6142 -0.6142 1.0866 1.0866 2.2794 2.2794 3.0460 3.0460 3.0854 3.0854 7.7811 7.7811 8.9605 8.9605 10.3126 10.3126 10.3159 10.3159 k = 0.5000 0.5000 0.1026 ( 7928 PWs) bands (ev): -40.7712 -40.7712 -40.7709 -40.7709 -40.7709 -40.7709 -11.7256 -11.7256 -11.2003 -11.2003 -0.8291 -0.8291 -0.6065 -0.6065 1.0402 1.0402 2.2808 2.2808 3.0292 3.0292 3.0677 3.0677 7.8736 7.8736 8.9893 8.9893 10.3179 10.3179 10.3221 10.3221 k = 0.5000 0.5000 0.1154 ( 7920 PWs) bands (ev): -40.7711 -40.7711 -40.7709 -40.7709 -40.7709 -40.7709 -11.7268 -11.7268 -11.1969 -11.1969 -0.8218 -0.8218 -0.5979 -0.5979 0.9895 0.9895 2.2823 2.2823 3.0105 3.0105 3.0479 3.0479 7.9762 7.9762 9.0219 9.0219 10.3242 10.3242 10.3294 10.3294 k = 0.5000 0.5000 0.1282 ( 7928 PWs) bands (ev): -40.7711 -40.7711 -40.7709 -40.7709 -40.7709 -40.7709 -11.7281 -11.7281 -11.1932 -11.1932 -0.8137 -0.8137 -0.5885 -0.5885 0.9354 0.9354 2.2840 2.2840 2.9900 2.9900 3.0261 3.0261 8.0882 8.0882 9.0581 9.0581 10.3315 10.3315 10.3378 10.3378 k = 0.5000 0.5000 0.1410 ( 7932 PWs) bands (ev): -40.7711 -40.7711 -40.7709 -40.7709 -40.7708 -40.7708 -11.7295 -11.7295 -11.1892 -11.1892 -0.8050 -0.8050 -0.5781 -0.5781 0.8782 0.8782 2.2858 2.2858 2.9678 2.9678 3.0026 3.0026 8.2090 8.2090 9.0980 9.0980 10.3400 10.3400 10.3473 10.3473 k = 0.5000 0.5000 0.1538 ( 7932 PWs) bands (ev): -40.7711 -40.7711 -40.7708 -40.7708 -40.7708 -40.7708 -11.7309 -11.7309 -11.1849 -11.1849 -0.7955 -0.7955 -0.5669 -0.5669 0.8188 0.8188 2.2878 2.2878 2.9441 2.9441 2.9774 2.9774 8.3377 8.3377 9.1415 9.1415 10.3496 10.3496 10.3580 10.3580 k = 0.5000 0.5000 0.1667 ( 7948 PWs) bands (ev): -40.7711 -40.7711 -40.7708 -40.7708 -40.7708 -40.7708 -11.7325 -11.7325 -11.1804 -11.1804 -0.7856 -0.7856 -0.5550 -0.5550 0.7575 0.7575 2.2899 2.2899 2.9190 2.9190 2.9506 2.9506 8.4738 8.4738 9.1885 9.1885 10.3604 10.3604 10.3699 10.3699 k = 0.5000 0.5000 0.1795 ( 7940 PWs) bands (ev): -40.7711 -40.7711 -40.7708 -40.7708 -40.7708 -40.7708 -11.7341 -11.7341 -11.1756 -11.1756 -0.7750 -0.7750 -0.5423 -0.5423 0.6950 0.6950 2.2920 2.2920 2.8927 2.8927 2.9226 2.9226 8.6165 8.6165 9.2390 9.2390 10.3726 10.3726 10.3831 10.3831 k = 0.5000 0.5000 0.1923 ( 7940 PWs) bands (ev): -40.7710 -40.7710 -40.7708 -40.7708 -40.7708 -40.7708 -11.7358 -11.7358 -11.1706 -11.1706 -0.7641 -0.7641 -0.5289 -0.5289 0.6318 0.6318 2.2943 2.2943 2.8653 2.8653 2.8933 2.8933 8.7652 8.7652 9.2928 9.2928 10.3861 10.3861 10.3977 10.3977 k = 0.5000 0.5000 0.2051 ( 7960 PWs) bands (ev): -40.7710 -40.7710 -40.7708 -40.7708 -40.7708 -40.7708 -11.7375 -11.7375 -11.1655 -11.1655 -0.7527 -0.7527 -0.5149 -0.5149 0.5683 0.5683 2.2966 2.2966 2.8369 2.8369 2.8629 2.8629 8.9193 8.9193 9.3500 9.3500 10.4010 10.4010 10.4135 10.4135 k = 0.5000 0.5000 0.2179 ( 7952 PWs) bands (ev): -40.7710 -40.7710 -40.7708 -40.7708 -40.7708 -40.7708 -11.7393 -11.7393 -11.1602 -11.1602 -0.7410 -0.7410 -0.5004 -0.5004 0.5051 0.5051 2.2989 2.2989 2.8078 2.8078 2.8318 2.8318 9.0779 9.0779 9.4104 9.4104 10.4173 10.4173 10.4307 10.4307 k = 0.5000 0.5000 0.2308 ( 7960 PWs) bands (ev): -40.7710 -40.7710 -40.7708 -40.7708 -40.7708 -40.7708 -11.7411 -11.7411 -11.1548 -11.1548 -0.7292 -0.7292 -0.4854 -0.4854 0.4425 0.4425 2.3013 2.3013 2.7781 2.7781 2.7999 2.7999 9.2405 9.2405 9.4739 9.4739 10.4352 10.4352 10.4493 10.4493 k = 0.5000 0.5000 0.2436 ( 7960 PWs) bands (ev): -40.7710 -40.7710 -40.7708 -40.7708 -40.7708 -40.7708 -11.7430 -11.7430 -11.1494 -11.1494 -0.7172 -0.7172 -0.4700 -0.4700 0.3810 0.3810 2.3038 2.3038 2.7480 2.7480 2.7676 2.7676 9.4064 9.4064 9.5403 9.5403 10.4545 10.4545 10.4692 10.4692 k = 0.5000 0.5000 0.2564 ( 7960 PWs) bands (ev): -40.7709 -40.7709 -40.7708 -40.7708 -40.7708 -40.7708 -11.7448 -11.7448 -11.1439 -11.1439 -0.7052 -0.7052 -0.4543 -0.4543 0.3209 0.3209 2.3062 2.3062 2.7178 2.7178 2.7350 2.7350 9.5749 9.5749 9.6097 9.6097 10.4753 10.4753 10.4904 10.4904 k = 0.5000 0.5000 0.2692 ( 7960 PWs) bands (ev): -40.7709 -40.7709 -40.7708 -40.7708 -40.7708 -40.7708 -11.7466 -11.7466 -11.1384 -11.1384 -0.6934 -0.6934 -0.4384 -0.4384 0.2627 0.2627 2.3086 2.3086 2.6874 2.6874 2.7024 2.7024 9.6817 9.6817 9.7452 9.7452 10.4976 10.4976 10.5129 10.5129 k = 0.5000 0.5000 0.2821 ( 7960 PWs) bands (ev): -40.7709 -40.7709 -40.7708 -40.7708 -40.7708 -40.7708 -11.7484 -11.7484 -11.1330 -11.1330 -0.6818 -0.6818 -0.4224 -0.4224 0.2065 0.2065 2.3110 2.3110 2.6573 2.6573 2.6698 2.6698 9.7563 9.7563 9.9164 9.9164 10.5215 10.5215 10.5365 10.5365 k = 0.5000 0.5000 0.2949 ( 7948 PWs) bands (ev): -40.7709 -40.7709 -40.7708 -40.7708 -40.7708 -40.7708 -11.7502 -11.7502 -11.1276 -11.1276 -0.6705 -0.6705 -0.4063 -0.4063 0.1529 0.1529 2.3133 2.3133 2.6275 2.6275 2.6376 2.6376 9.8332 9.8332 10.0877 10.0877 10.5470 10.5470 10.5612 10.5612 k = 0.5000 0.5000 0.3077 ( 7948 PWs) bands (ev): -40.7709 -40.7709 -40.7708 -40.7708 -40.7708 -40.7708 -11.7519 -11.7519 -11.1223 -11.1223 -0.6599 -0.6599 -0.3903 -0.3903 0.1019 0.1019 2.3156 2.3156 2.5982 2.5982 2.6059 2.6059 9.9122 9.9122 10.2577 10.2577 10.5745 10.5745 10.5870 10.5870 k = 0.5000 0.5000 0.3205 ( 7948 PWs) bands (ev): -40.7708 -40.7708 -40.7707 -40.7707 -40.7707 -40.7707 -11.7536 -11.7536 -11.1172 -11.1172 -0.6499 -0.6499 -0.3745 -0.3745 0.0540 0.0540 2.3177 2.3177 2.5697 2.5697 2.5750 2.5750 9.9931 9.9931 10.4236 10.4236 10.6057 10.6057 10.6136 10.6136 k = 0.5000 0.5000 0.3333 ( 7940 PWs) bands (ev): -40.7708 -40.7708 -40.7707 -40.7707 -40.7707 -40.7707 -11.7552 -11.7552 -11.1123 -11.1123 -0.6408 -0.6408 -0.3591 -0.3591 0.0094 0.0094 2.3198 2.3198 2.5421 2.5421 2.5451 2.5451 10.0755 10.0755 10.5701 10.5701 10.6409 10.6409 10.6548 10.6548 k = 0.5000 0.5000 0.3462 ( 7940 PWs) bands (ev): -40.7708 -40.7708 -40.7707 -40.7707 -40.7707 -40.7707 -11.7568 -11.7568 -11.1076 -11.1076 -0.6326 -0.6326 -0.3441 -0.3441 -0.0317 -0.0317 2.3218 2.3218 2.5156 2.5156 2.5164 2.5164 10.1590 10.1590 10.6395 10.6395 10.6686 10.6686 10.7782 10.7782 k = 0.5000 0.5000 0.3590 ( 7944 PWs) bands (ev): -40.7708 -40.7708 -40.7707 -40.7707 -40.7707 -40.7707 -11.7582 -11.7582 -11.1031 -11.1031 -0.6256 -0.6256 -0.3297 -0.3297 -0.0691 -0.0691 2.3236 2.3236 2.4890 2.4890 2.4905 2.4905 10.2432 10.2432 10.6753 10.6753 10.6966 10.6966 10.9307 10.9307 k = 0.5000 0.5000 0.3718 ( 7944 PWs) bands (ev): -40.7708 -40.7708 -40.7707 -40.7707 -40.7707 -40.7707 -11.7596 -11.7596 -11.0989 -11.0989 -0.6199 -0.6199 -0.3159 -0.3159 -0.1027 -0.1027 2.3252 2.3252 2.4633 2.4633 2.4668 2.4668 10.3275 10.3275 10.7070 10.7070 10.7246 10.7246 11.0810 11.0810 k = 0.5000 0.5000 0.3846 ( 7948 PWs) bands (ev): -40.7708 -40.7708 -40.7707 -40.7707 -40.7707 -40.7707 -11.7609 -11.7609 -11.0950 -11.0950 -0.6154 -0.6154 -0.3030 -0.3030 -0.1323 -0.1323 2.3267 2.3267 2.4394 2.4394 2.4447 2.4447 10.4113 10.4113 10.7376 10.7376 10.7522 10.7522 11.2241 11.2241 k = 0.5000 0.5000 0.3974 ( 7952 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7620 -11.7620 -11.0914 -11.0914 -0.6122 -0.6122 -0.2910 -0.2910 -0.1580 -0.1580 2.3279 2.3279 2.4175 2.4175 2.4245 2.4245 10.4936 10.4936 10.7673 10.7673 10.7790 10.7790 11.3570 11.3570 k = 0.5000 0.5000 0.4103 ( 7944 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7630 -11.7630 -11.0882 -11.0882 -0.6103 -0.6103 -0.2801 -0.2801 -0.1797 -0.1797 2.3288 2.3288 2.3980 2.3980 2.4063 2.4063 10.5734 10.5734 10.7958 10.7958 10.8047 10.8047 11.4768 11.4768 k = 0.5000 0.5000 0.4231 ( 7944 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7640 -11.7640 -11.0854 -11.0854 -0.6094 -0.6094 -0.2704 -0.2704 -0.1977 -0.1977 2.3292 2.3292 2.3811 2.3811 2.3902 2.3902 10.6492 10.6492 10.8227 10.8227 10.8286 10.8286 11.5796 11.5796 k = 0.5000 0.5000 0.4359 ( 7936 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7647 -11.7647 -11.0829 -11.0829 -0.6094 -0.6094 -0.2620 -0.2620 -0.2123 -0.2123 2.3290 2.3290 2.3670 2.3670 2.3763 2.3763 10.7195 10.7195 10.8475 10.8475 10.8503 10.8503 11.6607 11.6607 k = 0.5000 0.5000 0.4487 ( 7952 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7654 -11.7654 -11.0809 -11.0809 -0.6099 -0.6099 -0.2550 -0.2550 -0.2236 -0.2236 2.3277 2.3277 2.3565 2.3565 2.3648 2.3648 10.7820 10.7820 10.8691 10.8691 10.8692 10.8692 11.7158 11.7158 k = 0.5000 0.5000 0.4615 ( 7976 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7659 -11.7659 -11.0794 -11.0794 -0.6107 -0.6107 -0.2494 -0.2494 -0.2320 -0.2320 2.3252 2.3252 2.3496 2.3496 2.3557 2.3557 10.8344 10.8344 10.8847 10.8847 10.8873 10.8873 11.7457 11.7457 k = 0.5000 0.5000 0.4744 ( 8000 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7662 -11.7662 -11.0782 -11.0782 -0.6115 -0.6115 -0.2454 -0.2454 -0.2377 -0.2377 2.3221 2.3221 2.3460 2.3460 2.3492 2.3492 10.8738 10.8738 10.8968 10.8968 10.9009 10.9009 11.7579 11.7579 k = 0.5000 0.5000 0.4872 ( 8024 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7665 -11.7665 -11.0775 -11.0775 -0.6121 -0.6121 -0.2430 -0.2430 -0.2411 -0.2411 2.3196 2.3196 2.3444 2.3444 2.3453 2.3453 10.8963 10.8963 10.9066 10.9066 10.9094 10.9094 11.7615 11.7615 k = 0.5000 0.5000 0.5000 ( 8024 PWs) bands (ev): -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -40.7707 -11.7665 -11.7665 -11.0773 -11.0773 -0.6123 -0.6123 -0.2422 -0.2422 -0.2422 -0.2422 2.3187 2.3187 2.3440 2.3440 2.3440 2.3440 10.9016 10.9016 10.9122 10.9122 10.9122 10.9122 11.7621 11.7621 Writing output data file Li3BrO.save init_run : 0.30s CPU 0.57s WALL ( 1 calls) electrons : 98.68s CPU 101.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.09s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 98.67s CPU 101.41s 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 : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 301 calls) cegterg : 86.62s CPU 87.65s WALL ( 386 calls) Called by sum_band: Called by *egterg: h_psi : 61.60s CPU 62.83s WALL ( 6737 calls) s_psi : 1.16s CPU 1.21s WALL ( 6737 calls) g_psi : 0.16s CPU 0.22s WALL ( 6050 calls) cdiaghg : 22.56s CPU 22.44s WALL ( 6351 calls) cegterg:over : 3.32s CPU 3.28s WALL ( 6050 calls) cegterg:upda : 3.52s CPU 3.57s WALL ( 6050 calls) cegterg:last : 1.60s CPU 1.63s WALL ( 988 calls) cdiaghg:chol : 1.18s CPU 1.30s WALL ( 6351 calls) cdiaghg:inve : 0.50s CPU 0.51s WALL ( 6351 calls) cdiaghg:para : 1.29s CPU 1.36s WALL ( 12702 calls) Called by h_psi: h_psi:vloc : 57.94s CPU 59.20s WALL ( 6737 calls) h_psi:vnl : 3.47s CPU 3.44s WALL ( 6737 calls) add_vuspsi : 1.43s CPU 1.37s WALL ( 6737 calls) General routines calbec : 2.02s CPU 2.05s WALL ( 6737 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 55.16s CPU 56.39s WALL ( 406800 calls) davcio : 0.15s CPU 0.19s WALL ( 602 calls) Parallel routines fft_scatter : 19.39s CPU 19.86s WALL ( 406815 calls) PWSCF : 1m51.74s CPU 2m22.38s WALL This run was terminated on: 16: 5:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=