Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 8:25 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: ./BaLiH3.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 52 52 15 1726 1726 261 Max 53 53 16 1731 1731 265 Sum 1893 1893 545 62213 62213 9459 bravais-lattice index = 14 lattice parameter (alat) = 7.6020 a.u. unit-cell volume = 439.3209 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.601990 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 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= 306 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441176 0.0441176), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808823 0.0808823), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691176 0.1691176), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191176 0.4191176), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808824 0.0808824), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691177 0.1691177), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191177 0.4191177), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 Dense grid: 62213 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 444, 24) NL pseudopotentials 0.19 Mb ( 222, 55) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1731) G-vector shells 0.00 Mb ( 370) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 444, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 55, 2, 24) The potential is recalculated from file : ./BaLiH3.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.4 secs Computing kpt #: 8 total cpu time spent up to now is 3.6 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 4.1 secs Computing kpt #: 11 total cpu time spent up to now is 4.3 secs Computing kpt #: 12 total cpu time spent up to now is 4.5 secs Computing kpt #: 13 total cpu time spent up to now is 4.7 secs Computing kpt #: 14 total cpu time spent up to now is 4.9 secs Computing kpt #: 15 total cpu time spent up to now is 5.2 secs Computing kpt #: 16 total cpu time spent up to now is 5.4 secs Computing kpt #: 17 total cpu time spent up to now is 5.6 secs Computing kpt #: 18 total cpu time spent up to now is 5.8 secs Computing kpt #: 19 total cpu time spent up to now is 6.0 secs Computing kpt #: 20 total cpu time spent up to now is 6.2 secs Computing kpt #: 21 total cpu time spent up to now is 6.4 secs Computing kpt #: 22 total cpu time spent up to now is 6.7 secs Computing kpt #: 23 total cpu time spent up to now is 6.9 secs Computing kpt #: 24 total cpu time spent up to now is 7.1 secs Computing kpt #: 25 total cpu time spent up to now is 7.3 secs Computing kpt #: 26 total cpu time spent up to now is 7.6 secs Computing kpt #: 27 total cpu time spent up to now is 7.8 secs Computing kpt #: 28 total cpu time spent up to now is 8.0 secs Computing kpt #: 29 total cpu time spent up to now is 8.2 secs Computing kpt #: 30 total cpu time spent up to now is 8.5 secs Computing kpt #: 31 total cpu time spent up to now is 8.7 secs Computing kpt #: 32 total cpu time spent up to now is 9.0 secs Computing kpt #: 33 total cpu time spent up to now is 9.3 secs Computing kpt #: 34 total cpu time spent up to now is 9.6 secs Computing kpt #: 35 total cpu time spent up to now is 9.9 secs Computing kpt #: 36 total cpu time spent up to now is 10.1 secs Computing kpt #: 37 total cpu time spent up to now is 10.4 secs Computing kpt #: 38 total cpu time spent up to now is 10.7 secs Computing kpt #: 39 total cpu time spent up to now is 11.0 secs Computing kpt #: 40 total cpu time spent up to now is 11.2 secs Computing kpt #: 41 total cpu time spent up to now is 11.5 secs Computing kpt #: 42 total cpu time spent up to now is 11.7 secs Computing kpt #: 43 total cpu time spent up to now is 12.0 secs Computing kpt #: 44 total cpu time spent up to now is 12.3 secs Computing kpt #: 45 total cpu time spent up to now is 12.6 secs Computing kpt #: 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16.7 secs Computing kpt #: 62 total cpu time spent up to now is 16.9 secs Computing kpt #: 63 total cpu time spent up to now is 17.2 secs Computing kpt #: 64 total cpu time spent up to now is 17.4 secs Computing kpt #: 65 total cpu time spent up to now is 17.7 secs Computing kpt #: 66 total cpu time spent up to now is 17.9 secs Computing kpt #: 67 total cpu time spent up to now is 18.1 secs Computing kpt #: 68 total cpu time spent up to now is 18.4 secs Computing kpt #: 69 total cpu time spent up to now is 18.6 secs Computing kpt #: 70 total cpu time spent up to now is 18.9 secs Computing kpt #: 71 total cpu time spent up to now is 19.1 secs Computing kpt #: 72 total cpu time spent up to now is 19.4 secs Computing kpt #: 73 total cpu time spent up to now is 19.6 secs Computing kpt #: 74 total cpu time spent up to now is 19.9 secs Computing kpt #: 75 total cpu time spent up to now is 20.1 secs Computing kpt #: 76 total cpu time spent up to now is 20.4 secs Computing kpt #: 77 total cpu 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Computing kpt #: 93 total cpu time spent up to now is 24.7 secs Computing kpt #: 94 total cpu time spent up to now is 24.9 secs Computing kpt #: 95 total cpu time spent up to now is 25.1 secs Computing kpt #: 96 total cpu time spent up to now is 25.4 secs Computing kpt #: 97 total cpu time spent up to now is 25.6 secs Computing kpt #: 98 total cpu time spent up to now is 25.9 secs Computing kpt #: 99 total cpu time spent up to now is 26.1 secs Computing kpt #: 100 total cpu time spent up to now is 26.3 secs Computing kpt #: 101 total cpu time spent up to now is 26.6 secs Computing kpt #: 102 total cpu time spent up to now is 26.8 secs Computing kpt #: 103 total cpu time spent up to now is 27.1 secs Computing kpt #: 104 total cpu time spent up to now is 27.3 secs Computing kpt #: 105 total cpu time spent up to now is 27.6 secs Computing kpt #: 106 total cpu time spent up to now is 27.8 secs Computing kpt #: 107 total cpu time spent up to now is 28.1 secs Computing kpt #: 108 total cpu 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31.9 secs Computing kpt #: 124 total cpu time spent up to now is 32.1 secs Computing kpt #: 125 total cpu time spent up to now is 32.4 secs Computing kpt #: 126 total cpu time spent up to now is 32.6 secs Computing kpt #: 127 total cpu time spent up to now is 32.8 secs Computing kpt #: 128 total cpu time spent up to now is 33.0 secs Computing kpt #: 129 total cpu time spent up to now is 33.3 secs Computing kpt #: 130 total cpu time spent up to now is 33.5 secs Computing kpt #: 131 total cpu time spent up to now is 33.7 secs Computing kpt #: 132 total cpu time spent up to now is 34.0 secs Computing kpt #: 133 total cpu time spent up to now is 34.2 secs Computing kpt #: 134 total cpu time spent up to now is 34.4 secs Computing kpt #: 135 total cpu time spent up to now is 34.7 secs Computing kpt #: 136 total cpu time spent up to now is 34.9 secs Computing kpt #: 137 total cpu time spent up to now is 35.2 secs Computing kpt #: 138 total cpu time spent up to now is 35.4 secs Computing kpt 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secs Computing kpt #: 170 total cpu time spent up to now is 43.5 secs Computing kpt #: 171 total cpu time spent up to now is 43.8 secs Computing kpt #: 172 total cpu time spent up to now is 44.0 secs Computing kpt #: 173 total cpu time spent up to now is 44.3 secs Computing kpt #: 174 total cpu time spent up to now is 44.6 secs Computing kpt #: 175 total cpu time spent up to now is 44.8 secs Computing kpt #: 176 total cpu time spent up to now is 45.1 secs Computing kpt #: 177 total cpu time spent up to now is 45.3 secs Computing kpt #: 178 total cpu time spent up to now is 45.6 secs Computing kpt #: 179 total cpu time spent up to now is 45.8 secs Computing kpt #: 180 total cpu time spent up to now is 46.0 secs Computing kpt #: 181 total cpu time spent up to now is 46.3 secs Computing kpt #: 182 total cpu time spent up to now is 46.5 secs Computing kpt #: 183 total cpu time spent up to now is 46.7 secs Computing kpt #: 184 total cpu time spent up to now is 47.0 secs Computing kpt #: 185 total cpu time spent up to now is 47.2 secs Computing kpt #: 186 total cpu time spent up to now is 47.4 secs Computing kpt #: 187 total cpu time spent up to now is 47.6 secs Computing kpt #: 188 total cpu time spent up to now is 47.9 secs Computing kpt #: 189 total cpu time spent up to now is 48.1 secs Computing kpt #: 190 total cpu time spent up to now is 48.3 secs Computing kpt #: 191 total cpu time spent up to now is 48.5 secs Computing kpt #: 192 total cpu time spent up to now is 48.8 secs Computing kpt #: 193 total cpu time spent up to now is 49.0 secs Computing kpt #: 194 total cpu time spent up to now is 49.2 secs Computing kpt #: 195 total cpu time spent up to now is 49.5 secs Computing kpt #: 196 total cpu time spent up to now is 49.7 secs Computing kpt #: 197 total cpu time spent up to now is 49.9 secs Computing kpt #: 198 total cpu time spent up to now is 50.2 secs Computing kpt #: 199 total cpu time spent up to now is 50.4 secs Computing kpt #: 200 total cpu time spent up to now is 50.7 secs Computing kpt #: 201 total cpu time spent up to now is 50.9 secs Computing kpt #: 202 total cpu time spent up to now is 51.1 secs Computing kpt #: 203 total cpu time spent up to now is 51.4 secs Computing kpt #: 204 total cpu time spent up to now is 51.6 secs Computing kpt #: 205 total cpu time spent up to now is 51.9 secs Computing kpt #: 206 total cpu time spent up to now is 52.1 secs Computing kpt #: 207 total cpu time spent up to now is 52.4 secs Computing kpt #: 208 total cpu time spent up to now is 52.6 secs Computing kpt #: 209 total cpu time spent up to now is 52.9 secs Computing kpt #: 210 total cpu time spent up to now is 53.1 secs Computing kpt #: 211 total cpu time spent up to now is 53.4 secs Computing kpt #: 212 total cpu time spent up to now is 53.6 secs Computing kpt #: 213 total cpu time spent up to now is 53.9 secs Computing kpt #: 214 total cpu time spent up to now is 54.1 secs Computing kpt #: 215 total cpu time spent up to now is 54.3 secs Computing kpt #: 216 total cpu time spent up to now is 54.6 secs Computing kpt #: 217 total cpu time spent up to now is 54.8 secs Computing kpt #: 218 total cpu time spent up to now is 55.0 secs Computing kpt #: 219 total cpu time spent up to now is 55.3 secs Computing kpt #: 220 total cpu time spent up to now is 55.5 secs Computing kpt #: 221 total cpu time spent up to now is 55.7 secs Computing kpt #: 222 total cpu time spent up to now is 56.0 secs Computing kpt #: 223 total cpu time spent up to now is 56.2 secs Computing kpt #: 224 total cpu time spent up to now is 56.4 secs Computing kpt #: 225 total cpu time spent up to now is 56.7 secs Computing kpt #: 226 total cpu time spent up to now is 56.9 secs Computing kpt #: 227 total cpu time spent up to now is 57.1 secs Computing kpt #: 228 total cpu time spent up to now is 57.3 secs Computing kpt #: 229 total cpu time spent up to now is 57.6 secs Computing kpt #: 230 total cpu time spent up to now is 57.8 secs Computing kpt #: 231 total cpu time spent up to now is 58.0 secs Computing kpt #: 232 total cpu time spent up to now is 58.2 secs Computing kpt #: 233 total cpu time spent up to now is 58.5 secs Computing kpt #: 234 total cpu time spent up to now is 58.7 secs Computing kpt #: 235 total cpu time spent up to now is 59.0 secs Computing kpt #: 236 total cpu time spent up to now is 59.2 secs Computing kpt #: 237 total cpu time spent up to now is 59.4 secs Computing kpt #: 238 total cpu time spent up to now is 59.6 secs Computing kpt #: 239 total cpu time spent up to now is 59.8 secs Computing kpt #: 240 total cpu time spent up to now is 60.0 secs Computing kpt #: 241 total cpu time spent up to now is 60.3 secs Computing kpt #: 242 total cpu time spent up to now is 60.5 secs Computing kpt #: 243 total cpu time spent up to now is 60.7 secs Computing kpt #: 244 total cpu time spent up to now is 60.9 secs Computing kpt #: 245 total cpu time spent up to now is 61.1 secs Computing kpt #: 246 total cpu time spent up to now is 61.4 secs Computing kpt #: 247 total cpu time spent up to now is 61.6 secs Computing kpt #: 248 total cpu time spent up to now is 61.8 secs Computing kpt #: 249 total cpu time spent up to now is 62.0 secs Computing kpt #: 250 total cpu time spent up to now is 62.2 secs Computing kpt #: 251 total cpu time spent up to now is 62.5 secs Computing kpt #: 252 total cpu time spent up to now is 62.7 secs Computing kpt #: 253 total cpu time spent up to now is 62.9 secs Computing kpt #: 254 total cpu time spent up to now is 63.2 secs Computing kpt #: 255 total cpu time spent up to now is 63.4 secs Computing kpt #: 256 total cpu time spent up to now is 63.6 secs Computing kpt #: 257 total cpu time spent up to now is 63.9 secs Computing kpt #: 258 total cpu time spent up to now is 64.1 secs Computing kpt #: 259 total cpu time spent up to now is 64.3 secs Computing kpt #: 260 total cpu time spent up to now is 64.6 secs Computing kpt #: 261 total cpu time spent up to now is 64.8 secs Computing kpt #: 262 total cpu time spent up to now is 65.1 secs Computing kpt #: 263 total cpu time spent up to now is 65.3 secs Computing kpt #: 264 total cpu time spent up to now is 65.6 secs Computing kpt #: 265 total cpu time spent up to now is 65.9 secs Computing kpt #: 266 total cpu time spent up to now is 66.1 secs Computing kpt #: 267 total cpu time spent up to now is 66.3 secs Computing kpt #: 268 total cpu time spent up to now is 66.6 secs Computing kpt #: 269 total cpu time spent up to now is 66.8 secs Computing kpt #: 270 total cpu time spent up to now is 67.0 secs Computing kpt #: 271 total cpu time spent up to now is 67.3 secs Computing kpt #: 272 total cpu time spent up to now is 67.5 secs Computing kpt #: 273 total cpu time spent up to now is 67.7 secs Computing kpt #: 274 total cpu time spent up to now is 67.9 secs Computing kpt #: 275 total cpu time spent up to now is 68.1 secs Computing kpt #: 276 total cpu time spent up to now is 68.4 secs Computing kpt #: 277 total cpu time spent up to now is 68.6 secs Computing kpt #: 278 total cpu time spent up to now is 68.8 secs Computing kpt #: 279 total cpu time spent up to now is 69.0 secs Computing kpt #: 280 total cpu time spent up to now is 69.2 secs Computing kpt #: 281 total cpu time spent up to now is 69.4 secs Computing kpt #: 282 total cpu time spent up to now is 69.6 secs Computing kpt #: 283 total cpu time spent up to now is 69.8 secs Computing kpt #: 284 total cpu time spent up to now is 70.0 secs Computing kpt #: 285 total cpu time spent up to now is 70.2 secs Computing kpt #: 286 total cpu time spent up to now is 70.5 secs Computing kpt #: 287 total cpu time spent up to now is 70.7 secs Computing kpt #: 288 total cpu time spent up to now is 70.9 secs Computing kpt #: 289 total cpu time spent up to now is 71.1 secs Computing kpt #: 290 total cpu time spent up to now is 71.5 secs Computing kpt #: 291 total cpu time spent up to now is 71.7 secs Computing kpt #: 292 total cpu time spent up to now is 71.9 secs Computing kpt #: 293 total cpu time spent up to now is 72.1 secs Computing kpt #: 294 total cpu time spent up to now is 72.3 secs Computing kpt #: 295 total cpu time spent up to now is 72.6 secs Computing kpt #: 296 total cpu time spent up to now is 72.8 secs Computing kpt #: 297 total cpu time spent up to now is 73.0 secs Computing kpt #: 298 total cpu time spent up to now is 73.2 secs Computing kpt #: 299 total cpu time spent up to now is 73.5 secs Computing kpt #: 300 total cpu time spent up to now is 73.7 secs Computing kpt #: 301 total cpu time spent up to now is 73.9 secs Computing kpt #: 302 total cpu time spent up to now is 74.2 secs Computing kpt #: 303 total cpu time spent up to now is 74.4 secs Computing kpt #: 304 total cpu time spent up to now is 74.7 secs Computing kpt #: 305 total cpu time spent up to now is 74.9 secs Computing kpt #: 306 total cpu time spent up to now is 75.2 secs ethr = 6.25E-08, avg # of iterations = 16.3 total cpu time spent up to now is 75.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -39.1494 -39.1494 -21.4628 -21.4628 -7.8657 -7.8657 -5.7907 -5.7907 -5.7907 -5.7907 0.5215 0.5215 4.1617 4.1617 4.1617 4.1617 10.8378 10.8378 10.8378 10.8378 10.9111 10.9111 11.1362 11.1362 k = 0.0000 0.0125-0.0000 ( 7809 PWs) bands (ev): -39.1494 -39.1494 -21.4628 -21.4628 -7.8660 -7.8660 -5.7918 -5.7918 -5.7906 -5.7906 0.5236 0.5236 4.1612 4.1612 4.1628 4.1628 10.8139 10.8139 10.8317 10.8317 10.9220 10.9220 11.1216 11.1216 k = 0.0000 0.0250-0.0000 ( 7809 PWs) bands (ev): -39.1494 -39.1494 -21.4625 -21.4625 -7.8669 -7.8669 -5.7948 -5.7948 -5.7902 -5.7902 0.5296 0.5296 4.1595 4.1595 4.1661 4.1661 10.7686 10.7686 10.8136 10.8136 10.9223 10.9223 11.0805 11.0805 k = 0.0000 0.0375-0.0000 ( 7801 PWs) bands (ev): -39.1494 -39.1494 -21.4621 -21.4621 -7.8683 -7.8683 -5.7999 -5.7999 -5.7896 -5.7896 0.5397 0.5397 4.1566 4.1566 4.1715 4.1715 10.7192 10.7192 10.7837 10.7837 10.8927 10.8927 11.0193 11.0193 k = 0.0000 0.0500-0.0000 ( 7789 PWs) bands (ev): -39.1494 -39.1494 -21.4615 -21.4615 -7.8703 -7.8703 -5.8069 -5.8069 -5.7888 -5.7888 0.5538 0.5538 4.1524 4.1524 4.1790 4.1790 10.6691 10.6691 10.7426 10.7426 10.8409 10.8409 10.9445 10.9445 k = 0.0000 0.0625-0.0000 ( 7793 PWs) bands (ev): -39.1494 -39.1494 -21.4608 -21.4608 -7.8729 -7.8729 -5.8157 -5.8157 -5.7877 -5.7877 0.5717 0.5717 4.1470 4.1470 4.1887 4.1887 10.6182 10.6182 10.6909 10.6909 10.7789 10.7789 10.8608 10.8608 k = 0.0000 0.0750-0.0000 ( 7785 PWs) bands (ev): -39.1494 -39.1494 -21.4599 -21.4599 -7.8760 -7.8760 -5.8263 -5.8263 -5.7864 -5.7864 0.5933 0.5933 4.1401 4.1401 4.2005 4.2005 10.5637 10.5637 10.6293 10.6293 10.7166 10.7166 10.7717 10.7717 k = 0.0000 0.0875-0.0000 ( 7769 PWs) bands (ev): -39.1494 -39.1494 -21.4589 -21.4589 -7.8797 -7.8797 -5.8386 -5.8386 -5.7848 -5.7848 0.6186 0.6186 4.1317 4.1317 4.2144 4.2144 10.5015 10.5015 10.5588 10.5588 10.6626 10.6626 10.6792 10.6792 k = 0.0000 0.1000-0.0000 ( 7761 PWs) bands (ev): -39.1494 -39.1494 -21.4577 -21.4577 -7.8840 -7.8840 -5.8523 -5.8523 -5.7830 -5.7830 0.6474 0.6474 4.1217 4.1217 4.2303 4.2303 10.4292 10.4292 10.4802 10.4802 10.5848 10.5848 10.6220 10.6220 k = 0.0000 0.1125-0.0000 ( 7765 PWs) bands (ev): -39.1493 -39.1493 -21.4565 -21.4565 -7.8888 -7.8888 -5.8674 -5.8674 -5.7811 -5.7811 0.6795 0.6795 4.1098 4.1098 4.2484 4.2484 10.3487 10.3487 10.3949 10.3949 10.4893 10.4893 10.5946 10.5946 k = 0.0000 0.1250-0.0000 ( 7765 PWs) bands (ev): -39.1493 -39.1493 -21.4550 -21.4550 -7.8941 -7.8941 -5.8837 -5.8837 -5.7789 -5.7789 0.7149 0.7149 4.0961 4.0961 4.2685 4.2685 10.2634 10.2634 10.3038 10.3038 10.3932 10.3932 10.5786 10.5786 k = 0.0000 0.1375-0.0000 ( 7761 PWs) bands (ev): -39.1493 -39.1493 -21.4535 -21.4535 -7.9000 -7.9000 -5.9009 -5.9009 -5.7766 -5.7766 0.7532 0.7532 4.0803 4.0803 4.2905 4.2905 10.1756 10.1756 10.2083 10.2083 10.2970 10.2970 10.5727 10.5727 k = 0.0000 0.1500-0.0000 ( 7761 PWs) bands (ev): -39.1493 -39.1493 -21.4518 -21.4518 -7.9064 -7.9064 -5.9191 -5.9191 -5.7741 -5.7741 0.7943 0.7943 4.0624 4.0624 4.3145 4.3145 10.0870 10.0870 10.1090 10.1090 10.2009 10.2009 10.5762 10.5762 k = 0.0000 0.1625-0.0000 ( 7777 PWs) bands (ev): -39.1493 -39.1493 -21.4501 -21.4501 -7.9133 -7.9133 -5.9379 -5.9379 -5.7715 -5.7715 0.8380 0.8380 4.0422 4.0422 4.3404 4.3404 9.9985 9.9985 10.0066 10.0066 10.1056 10.1056 10.5888 10.5888 k = 0.0000 0.1750-0.0000 ( 7769 PWs) bands (ev): -39.1493 -39.1493 -21.4483 -21.4483 -7.9206 -7.9206 -5.9572 -5.9572 -5.7687 -5.7687 0.8842 0.8842 4.0196 4.0196 4.3682 4.3682 9.9016 9.9016 9.9108 9.9108 10.0117 10.0117 10.6104 10.6104 k = 0.0000 0.1875-0.0000 ( 7769 PWs) bands (ev): -39.1493 -39.1493 -21.4464 -21.4464 -7.9284 -7.9284 -5.9769 -5.9769 -5.7658 -5.7658 0.9327 0.9327 3.9945 3.9945 4.3977 4.3977 9.7945 9.7945 9.8245 9.8245 9.9196 9.9196 10.6410 10.6410 k = 0.0000 0.2000-0.0000 ( 7781 PWs) bands (ev): -39.1493 -39.1493 -21.4444 -21.4444 -7.9366 -7.9366 -5.9967 -5.9967 -5.7628 -5.7628 0.9833 0.9833 3.9670 3.9670 4.4290 4.4290 9.6858 9.6858 9.7398 9.7398 9.8296 9.8296 10.6806 10.6806 k = 0.0000 0.2125-0.0000 ( 7789 PWs) bands (ev): -39.1493 -39.1493 -21.4424 -21.4424 -7.9451 -7.9451 -6.0165 -6.0165 -5.7597 -5.7597 1.0357 1.0357 3.9369 3.9369 4.4619 4.4619 9.5759 9.5759 9.6571 9.6571 9.7422 9.7422 10.7293 10.7293 k = 0.0000 0.2250-0.0000 ( 7777 PWs) bands (ev): -39.1492 -39.1492 -21.4403 -21.4403 -7.9540 -7.9540 -6.0363 -6.0363 -5.7566 -5.7566 1.0899 1.0899 3.9043 3.9043 4.4964 4.4964 9.4654 9.4654 9.5767 9.5767 9.6574 9.6574 10.7869 10.7869 k = 0.0000 0.2375-0.0000 ( 7781 PWs) bands (ev): -39.1492 -39.1492 -21.4382 -21.4382 -7.9632 -7.9632 -6.0557 -6.0557 -5.7534 -5.7534 1.1457 1.1457 3.8691 3.8691 4.5323 4.5323 9.3548 9.3548 9.4988 9.4988 9.5754 9.5754 10.8535 10.8535 k = 0.0000 0.2500-0.0000 ( 7785 PWs) bands (ev): -39.1492 -39.1492 -21.4361 -21.4361 -7.9726 -7.9726 -6.0748 -6.0748 -5.7502 -5.7502 1.2029 1.2029 3.8315 3.8315 4.5696 4.5696 9.2446 9.2446 9.4235 9.4235 9.4965 9.4965 10.9289 10.9289 k = 0.0000 0.2625-0.0000 ( 7777 PWs) bands (ev): -39.1492 -39.1492 -21.4340 -21.4340 -7.9822 -7.9822 -6.0934 -6.0934 -5.7470 -5.7470 1.2612 1.2612 3.7914 3.7914 4.6081 4.6081 9.1353 9.1353 9.3510 9.3510 9.4206 9.4206 11.0130 11.0130 k = 0.0000 0.2750-0.0000 ( 7773 PWs) bands (ev): -39.1492 -39.1492 -21.4319 -21.4319 -7.9918 -7.9918 -6.1114 -6.1114 -5.7438 -5.7438 1.3207 1.3207 3.7491 3.7491 4.6477 4.6477 9.0272 9.0272 9.2815 9.2815 9.3479 9.3479 11.1054 11.1054 k = 0.0000 0.2875-0.0000 ( 7768 PWs) bands (ev): -39.1492 -39.1492 -21.4298 -21.4298 -8.0016 -8.0016 -6.1287 -6.1287 -5.7406 -5.7406 1.3810 1.3810 3.7046 3.7046 4.6881 4.6881 8.9208 8.9208 9.2152 9.2152 9.2786 9.2786 11.2058 11.2058 k = 0.0000 0.3000-0.0000 ( 7768 PWs) bands (ev): -39.1492 -39.1492 -21.4278 -21.4278 -8.0113 -8.0113 -6.1453 -6.1453 -5.7375 -5.7375 1.4422 1.4422 3.6580 3.6580 4.7293 4.7293 8.8165 8.8165 9.1520 9.1520 9.2127 9.2127 11.3138 11.3138 k = 0.0000 0.3125-0.0000 ( 7776 PWs) bands (ev): -39.1492 -39.1492 -21.4258 -21.4258 -8.0209 -8.0209 -6.1610 -6.1610 -5.7345 -5.7345 1.5039 1.5039 3.6096 3.6096 4.7710 4.7710 8.7148 8.7148 9.0922 9.0922 9.1503 9.1503 11.4288 11.4288 k = 0.0000 0.3250-0.0000 ( 7772 PWs) bands (ev): -39.1491 -39.1491 -21.4238 -21.4238 -8.0303 -8.0303 -6.1759 -6.1759 -5.7315 -5.7315 1.5660 1.5660 3.5595 3.5595 4.8129 4.8129 8.6160 8.6160 9.0358 9.0358 9.0916 9.0916 11.5501 11.5501 k = 0.0000 0.3375-0.0000 ( 7772 PWs) bands (ev): -39.1491 -39.1491 -21.4220 -21.4220 -8.0395 -8.0395 -6.1898 -6.1898 -5.7287 -5.7287 1.6284 1.6284 3.5080 3.5080 4.8548 4.8548 8.5206 8.5206 8.9830 8.9830 9.0365 9.0365 11.6764 11.6764 k = 0.0000 0.3500-0.0000 ( 7772 PWs) bands (ev): -39.1491 -39.1491 -21.4202 -21.4202 -8.0483 -8.0483 -6.2028 -6.2028 -5.7260 -5.7260 1.6908 1.6908 3.4553 3.4553 4.8963 4.8963 8.4291 8.4291 8.9337 8.9337 8.9853 8.9853 11.8062 11.8062 k = 0.0000 0.3625-0.0000 ( 7768 PWs) bands (ev): -39.1491 -39.1491 -21.4185 -21.4185 -8.0568 -8.0568 -6.2148 -6.2148 -5.7235 -5.7235 1.7530 1.7530 3.4017 3.4017 4.9372 4.9372 8.3418 8.3418 8.8882 8.8882 8.9378 8.9378 11.9371 11.9371 k = 0.0000 0.3750-0.0000 ( 7768 PWs) bands (ev): -39.1491 -39.1491 -21.4170 -21.4170 -8.0648 -8.0648 -6.2258 -6.2258 -5.7211 -5.7211 1.8148 1.8148 3.3475 3.3475 4.9769 4.9769 8.2594 8.2594 8.8464 8.8464 8.8943 8.8943 12.0650 12.0650 k = 0.0000 0.3875-0.0000 ( 7768 PWs) bands (ev): -39.1491 -39.1491 -21.4155 -21.4155 -8.0723 -8.0723 -6.2357 -6.2357 -5.7189 -5.7189 1.8758 1.8758 3.2931 3.2931 5.0152 5.0152 8.1823 8.1823 8.8084 8.8084 8.8548 8.8548 12.1842 12.1842 k = 0.0000 0.4000-0.0000 ( 7776 PWs) bands (ev): -39.1491 -39.1491 -21.4142 -21.4142 -8.0792 -8.0792 -6.2446 -6.2446 -5.7168 -5.7168 1.9355 1.9355 3.2391 3.2391 5.0515 5.0515 8.1110 8.1110 8.7742 8.7742 8.8193 8.8193 12.2169 12.2169 k = 0.0000 0.4125-0.0000 ( 7760 PWs) bands (ev): -39.1491 -39.1491 -21.4130 -21.4130 -8.0854 -8.0854 -6.2525 -6.2525 -5.7150 -5.7150 1.9934 1.9934 3.1860 3.1860 5.0853 5.0853 8.0462 8.0462 8.7440 8.7440 8.7878 8.7878 12.2254 12.2254 k = 0.0000 0.4250-0.0000 ( 7752 PWs) bands (ev): -39.1491 -39.1491 -21.4120 -21.4120 -8.0910 -8.0910 -6.2593 -6.2593 -5.7134 -5.7134 2.0489 2.0489 3.1347 3.1347 5.1161 5.1161 7.9885 7.9885 8.7177 8.7177 8.7605 8.7605 12.2329 12.2329 k = 0.0000 0.4375-0.0000 ( 7752 PWs) bands (ev): -39.1490 -39.1490 -21.4111 -21.4111 -8.0957 -8.0957 -6.2651 -6.2651 -5.7121 -5.7121 2.1007 2.1007 3.0862 3.0862 5.1433 5.1433 7.9383 7.9383 8.6954 8.6954 8.7373 8.7373 12.2393 12.2393 k = 0.0000 0.4500-0.0000 ( 7768 PWs) bands (ev): -39.1490 -39.1490 -21.4103 -21.4103 -8.0997 -8.0997 -6.2698 -6.2698 -5.7109 -5.7109 2.1478 2.1478 3.0419 3.0419 5.1665 5.1665 7.8963 7.8963 8.6771 8.6771 8.7183 8.7183 12.2447 12.2447 k = 0.0000 0.4625-0.0000 ( 7764 PWs) bands (ev): -39.1490 -39.1490 -21.4098 -21.4098 -8.1028 -8.1028 -6.2735 -6.2735 -5.7100 -5.7100 2.1881 2.1881 3.0035 3.0035 5.1851 5.1851 7.8631 7.8631 8.6629 8.6629 8.7035 8.7035 12.2489 12.2489 k = 0.0000 0.4750-0.0000 ( 7764 PWs) bands (ev): -39.1490 -39.1490 -21.4093 -21.4093 -8.1050 -8.1050 -6.2761 -6.2761 -5.7094 -5.7094 2.2196 2.2196 2.9735 2.9735 5.1987 5.1987 7.8390 7.8390 8.6527 8.6527 8.6929 8.6929 12.2519 12.2519 k = 0.0000 0.4875-0.0000 ( 7752 PWs) bands (ev): -39.1490 -39.1490 -21.4091 -21.4091 -8.1064 -8.1064 -6.2776 -6.2776 -5.7090 -5.7090 2.2398 2.2398 2.9541 2.9541 5.2070 5.2070 7.8244 7.8244 8.6466 8.6466 8.6865 8.6865 12.2538 12.2538 k = 0.0000 0.5000-0.0000 ( 7752 PWs) bands (ev): -39.1490 -39.1490 -21.4090 -21.4090 -8.1068 -8.1068 -6.2782 -6.2782 -5.7089 -5.7089 2.2468 2.2468 2.9474 2.9474 5.2098 5.2098 7.8195 7.8195 8.6445 8.6445 8.6844 8.6844 12.2544 12.2544 k = 0.0000 0.5000-0.0000 ( 7752 PWs) bands (ev): -39.1490 -39.1490 -21.4090 -21.4090 -8.1068 -8.1068 -6.2782 -6.2782 -5.7089 -5.7089 2.2468 2.2468 2.9474 2.9474 5.2098 5.2098 7.8195 7.8195 8.6445 8.6445 8.6844 8.6844 12.2544 12.2544 k = 0.0125 0.5000-0.0000 ( 7752 PWs) bands (ev): -39.1490 -39.1490 -21.4089 -21.4089 -8.1069 -8.1069 -6.2783 -6.2783 -5.7095 -5.7095 2.2488 2.2488 2.9469 2.9469 5.2049 5.2049 7.8214 7.8214 8.6485 8.6485 8.6888 8.6888 12.2454 12.2454 k = 0.0250 0.5000-0.0000 ( 7756 PWs) bands (ev): -39.1490 -39.1490 -21.4087 -21.4087 -8.1072 -8.1072 -6.2788 -6.2788 -5.7114 -5.7114 2.2549 2.2549 2.9454 2.9454 5.1902 5.1902 7.8272 7.8272 8.6579 8.6579 8.7046 8.7046 12.2188 12.2188 k = 0.0375 0.5000-0.0000 ( 7760 PWs) bands (ev): -39.1490 -39.1490 -21.4083 -21.4083 -8.1076 -8.1076 -6.2796 -6.2796 -5.7145 -5.7145 2.2649 2.2649 2.9429 2.9429 5.1663 5.1663 7.8368 7.8368 8.6682 8.6682 8.7355 8.7355 12.1761 12.1761 k = 0.0500 0.5000-0.0000 ( 7768 PWs) bands (ev): -39.1490 -39.1490 -21.4078 -21.4078 -8.1082 -8.1082 -6.2808 -6.2808 -5.7187 -5.7187 2.2788 2.2788 2.9393 2.9393 5.1338 5.1338 7.8500 7.8500 8.6786 8.6786 8.7819 8.7819 12.1192 12.1192 k = 0.0625 0.5000-0.0000 ( 7772 PWs) bands (ev): -39.1490 -39.1490 -21.4071 -21.4071 -8.1090 -8.1090 -6.2823 -6.2823 -5.7240 -5.7240 2.2966 2.2966 2.9347 2.9347 5.0937 5.0937 7.8665 7.8665 8.6901 8.6901 8.8419 8.8419 12.0504 12.0504 k = 0.0750 0.5000-0.0000 ( 7776 PWs) bands (ev): -39.1490 -39.1490 -21.4062 -21.4062 -8.1099 -8.1099 -6.2843 -6.2843 -5.7302 -5.7302 2.3181 2.3181 2.9291 2.9291 5.0468 5.0468 7.8862 7.8862 8.7032 8.7032 8.9137 8.9137 11.9719 11.9719 k = 0.0875 0.5000-0.0000 ( 7768 PWs) bands (ev): -39.1490 -39.1490 -21.4053 -21.4053 -8.1111 -8.1111 -6.2866 -6.2866 -5.7374 -5.7374 2.3432 2.3432 2.9225 2.9225 4.9942 4.9942 7.9087 7.9087 8.7182 8.7182 8.9962 8.9962 11.8859 11.8859 k = 0.1000 0.5000-0.0000 ( 7772 PWs) bands (ev): -39.1490 -39.1490 -21.4041 -21.4041 -8.1124 -8.1124 -6.2894 -6.2894 -5.7452 -5.7452 2.3716 2.3716 2.9148 2.9148 4.9371 4.9371 7.9334 7.9334 8.7353 8.7353 9.0881 9.0881 11.7944 11.7944 k = 0.1125 0.5000-0.0000 ( 7768 PWs) bands (ev): -39.1490 -39.1490 -21.4029 -21.4029 -8.1139 -8.1139 -6.2926 -6.2926 -5.7536 -5.7536 2.4034 2.4034 2.9061 2.9061 4.8764 4.8764 7.9600 7.9600 8.7545 8.7545 9.1882 9.1882 11.6989 11.6989 k = 0.1250 0.5000-0.0000 ( 7764 PWs) bands (ev): -39.1490 -39.1490 -21.4015 -21.4015 -8.1157 -8.1157 -6.2964 -6.2964 -5.7624 -5.7624 2.4381 2.4381 2.8964 2.8964 4.8130 4.8130 7.9877 7.9877 8.7757 8.7757 9.2956 9.2956 11.6009 11.6009 k = 0.1375 0.5000-0.0000 ( 7752 PWs) bands (ev): -39.1490 -39.1490 -21.4001 -21.4001 -8.1176 -8.1176 -6.3007 -6.3007 -5.7716 -5.7716 2.4756 2.4756 2.8857 2.8857 4.7480 4.7480 8.0158 8.0158 8.7990 8.7990 9.4092 9.4092 11.5014 11.5014 k = 0.1500 0.5000-0.0000 ( 7758 PWs) bands (ev): -39.1490 -39.1490 -21.3985 -21.3985 -8.1198 -8.1198 -6.3055 -6.3055 -5.7808 -5.7808 2.5155 2.5155 2.8742 2.8742 4.6820 4.6820 8.0435 8.0435 8.8243 8.8243 9.5284 9.5284 11.4015 11.4015 k = 0.1625 0.5000-0.0000 ( 7754 PWs) bands (ev): -39.1489 -39.1489 -21.3968 -21.3968 -8.1222 -8.1222 -6.3109 -6.3109 -5.7900 -5.7900 2.5575 2.5575 2.8620 2.8620 4.6158 4.6158 8.0699 8.0699 8.8516 8.8516 9.6521 9.6521 11.3019 11.3019 k = 0.1750 0.5000-0.0000 ( 7754 PWs) bands (ev): -39.1489 -39.1489 -21.3951 -21.3951 -8.1248 -8.1248 -6.3169 -6.3169 -5.7990 -5.7990 2.6009 2.6009 2.8495 2.8495 4.5500 4.5500 8.0939 8.0939 8.8809 8.8809 9.7799 9.7799 11.2033 11.2033 k = 0.1875 0.5000-0.0000 ( 7740 PWs) bands (ev): -39.1489 -39.1489 -21.3933 -21.3933 -8.1276 -8.1276 -6.3234 -6.3234 -5.8078 -5.8078 2.6446 2.6446 2.8375 2.8375 4.4852 4.4852 8.1146 8.1146 8.9120 8.9120 9.9109 9.9109 11.1061 11.1061 k = 0.2000 0.5000-0.0000 ( 7748 PWs) bands (ev): -39.1489 -39.1489 -21.3914 -21.3914 -8.1306 -8.1306 -6.3305 -6.3305 -5.8161 -5.8161 2.6859 2.6859 2.8287 2.8287 4.4219 4.4219 8.1310 8.1310 8.9450 8.9450 10.0446 10.0446 11.0108 11.0108 k = 0.2125 0.5000-0.0000 ( 7744 PWs) bands (ev): -39.1489 -39.1489 -21.3894 -21.3894 -8.1339 -8.1339 -6.3381 -6.3381 -5.8240 -5.8240 2.7180 2.7180 2.8295 2.8295 4.3605 4.3605 8.1420 8.1420 8.9798 8.9798 10.1804 10.1804 10.9177 10.9177 k = 0.2250 0.5000-0.0000 ( 7734 PWs) bands (ev): -39.1489 -39.1489 -21.3875 -21.3875 -8.1373 -8.1373 -6.3462 -6.3462 -5.8313 -5.8313 2.7301 2.7301 2.8505 2.8505 4.3014 4.3014 8.1468 8.1468 9.0162 9.0162 10.3179 10.3179 10.8273 10.8273 k = 0.2375 0.5000-0.0000 ( 7740 PWs) bands (ev): -39.1489 -39.1489 -21.3855 -21.3854 -8.1409 -8.1409 -6.3546 -6.3546 -5.8379 -5.8379 2.7240 2.7240 2.8899 2.8899 4.2449 4.2449 8.1449 8.1449 9.0542 9.0542 10.4563 10.4563 10.7399 10.7399 k = 0.2500 0.5000-0.0000 ( 7724 PWs) bands (ev): -39.1488 -39.1488 -21.3834 -21.3834 -8.1447 -8.1447 -6.3634 -6.3634 -5.8440 -5.8440 2.7091 2.7091 2.9379 2.9379 4.1912 4.1912 8.1358 8.1358 9.0936 9.0936 10.5940 10.5940 10.6571 10.6571 k = 0.2625 0.5000-0.0000 ( 7728 PWs) bands (ev): -39.1488 -39.1488 -21.3814 -21.3814 -8.1487 -8.1487 -6.3725 -6.3725 -5.8493 -5.8493 2.6903 2.6903 2.9895 2.9895 4.1405 4.1405 8.1194 8.1194 9.1344 9.1344 10.5727 10.5727 10.7367 10.7367 k = 0.2750 0.5000-0.0000 ( 7730 PWs) bands (ev): -39.1488 -39.1488 -21.3794 -21.3794 -8.1528 -8.1528 -6.3817 -6.3817 -5.8541 -5.8541 2.6694 2.6694 3.0427 3.0427 4.0929 4.0929 8.0961 8.0961 9.1764 9.1764 10.4952 10.4952 10.8757 10.8757 k = 0.2875 0.5000-0.0000 ( 7736 PWs) bands (ev): -39.1488 -39.1488 -21.3774 -21.3774 -8.1569 -8.1569 -6.3910 -6.3910 -5.8582 -5.8582 2.6474 2.6474 3.0966 3.0966 4.0485 4.0485 8.0663 8.0663 9.2193 9.2193 10.4210 10.4210 11.0146 11.0146 k = 0.3000 0.5000-0.0000 ( 7744 PWs) bands (ev): -39.1488 -39.1488 -21.3755 -21.3755 -8.1611 -8.1611 -6.4002 -6.4002 -5.8617 -5.8617 2.6246 2.6246 3.1504 3.1504 4.0075 4.0075 8.0308 8.0308 9.2631 9.2631 10.3504 10.3504 11.1526 11.1526 k = 0.3125 0.5000-0.0000 ( 7738 PWs) bands (ev): -39.1488 -39.1488 -21.3736 -21.3736 -8.1654 -8.1654 -6.4094 -6.4094 -5.8646 -5.8646 2.6014 2.6014 3.2038 3.2038 3.9698 3.9698 7.9904 7.9904 9.3075 9.3075 10.2836 10.2836 11.2894 11.2894 k = 0.3250 0.5000-0.0000 ( 7738 PWs) bands (ev): -39.1488 -39.1488 -21.3717 -21.3717 -8.1697 -8.1697 -6.4183 -6.4183 -5.8671 -5.8671 2.5782 2.5782 3.2561 3.2561 3.9355 3.9355 7.9463 7.9463 9.3523 9.3523 10.2208 10.2208 11.4247 11.4247 k = 0.3375 0.5000-0.0000 ( 7750 PWs) bands (ev): -39.1488 -39.1488 -21.3700 -21.3700 -8.1739 -8.1739 -6.4270 -6.4270 -5.8691 -5.8691 2.5552 2.5552 3.3071 3.3071 3.9045 3.9045 7.8994 7.8994 9.3971 9.3971 10.1619 10.1619 11.5581 11.5581 k = 0.3500 0.5000-0.0000 ( 7746 PWs) bands (ev): -39.1488 -39.1488 -21.3683 -21.3683 -8.1780 -8.1780 -6.4352 -6.4352 -5.8707 -5.8707 2.5327 2.5327 3.3561 3.3561 3.8768 3.8768 7.8509 7.8509 9.4417 9.4417 10.1072 10.1072 11.6893 11.6893 k = 0.3625 0.5000-0.0000 ( 7750 PWs) bands (ev): -39.1487 -39.1487 -21.3667 -21.3667 -8.1820 -8.1820 -6.4431 -6.4431 -5.8719 -5.8719 2.5110 2.5110 3.4027 3.4027 3.8525 3.8525 7.8019 7.8019 9.4855 9.4855 10.0567 10.0567 11.8177 11.8177 k = 0.3750 0.5000-0.0000 ( 7752 PWs) bands (ev): -39.1487 -39.1487 -21.3652 -21.3652 -8.1858 -8.1858 -6.4504 -6.4504 -5.8729 -5.8729 2.4902 2.4902 3.4463 3.4463 3.8317 3.8317 7.7532 7.7532 9.5283 9.5283 10.0104 10.0104 11.9429 11.9429 k = 0.3875 0.5000-0.0000 ( 7752 PWs) bands (ev): -39.1487 -39.1487 -21.3638 -21.3638 -8.1894 -8.1894 -6.4572 -6.4572 -5.8736 -5.8736 2.4707 2.4707 3.4862 3.4862 3.8144 3.8144 7.7060 7.7060 9.5695 9.5695 9.9685 9.9685 12.0639 12.0639 k = 0.4000 0.5000-0.0000 ( 7752 PWs) bands (ev): -39.1487 -39.1487 -21.3625 -21.3625 -8.1928 -8.1928 -6.4633 -6.4633 -5.8741 -5.8741 2.4526 2.4526 3.5219 3.5219 3.8009 3.8009 7.6611 7.6611 9.6086 9.6086 9.9311 9.9311 12.1798 12.1798 k = 0.4125 0.5000-0.0000 ( 7764 PWs) bands (ev): -39.1487 -39.1487 -21.3614 -21.3614 -8.1959 -8.1959 -6.4688 -6.4688 -5.8744 -5.8744 2.4362 2.4362 3.5524 3.5524 3.7913 3.7913 7.6193 7.6193 9.6449 9.6449 9.8982 9.8982 12.2893 12.2893 k = 0.4250 0.5000-0.0000 ( 7760 PWs) bands (ev): -39.1487 -39.1487 -21.3604 -21.3604 -8.1986 -8.1986 -6.4737 -6.4737 -5.8747 -5.8747 2.4216 2.4216 3.5773 3.5773 3.7859 3.7859 7.5814 7.5814 9.6776 9.6776 9.8700 9.8700 12.3910 12.3910 k = 0.4375 0.5000-0.0000 ( 7752 PWs) bands (ev): -39.1487 -39.1487 -21.3595 -21.3595 -8.2010 -8.2010 -6.4778 -6.4778 -5.8748 -5.8748 2.4090 2.4090 3.5962 3.5962 3.7843 3.7843 7.5481 7.5481 9.7060 9.7060 9.8469 9.8469 12.4809 12.4809 k = 0.4500 0.5000-0.0000 ( 7760 PWs) bands (ev): -39.1487 -39.1487 -21.3588 -21.3588 -8.2030 -8.2030 -6.4812 -6.4812 -5.8749 -5.8749 2.3984 2.3984 3.6094 3.6094 3.7859 3.7859 7.5200 7.5200 9.7289 9.7289 9.8293 9.8293 12.4441 12.4441 k = 0.4625 0.5000-0.0000 ( 7752 PWs) bands (ev): -39.1487 -39.1487 -21.3583 -21.3583 -8.2046 -8.2046 -6.4839 -6.4839 -5.8749 -5.8749 2.3901 2.3901 3.6179 3.6179 3.7893 3.7893 7.4976 7.4976 9.7451 9.7451 9.8179 9.8179 12.4073 12.4073 k = 0.4750 0.5000-0.0000 ( 7764 PWs) bands (ev): -39.1487 -39.1487 -21.3579 -21.3579 -8.2057 -8.2057 -6.4858 -6.4858 -5.8749 -5.8749 2.3842 2.3842 3.6229 3.6229 3.7931 3.7931 7.4813 7.4813 9.7539 9.7539 9.8130 9.8130 12.3806 12.3806 k = 0.4875 0.5000-0.0000 ( 7784 PWs) bands (ev): -39.1487 -39.1487 -21.3576 -21.3576 -8.2064 -8.2064 -6.4870 -6.4870 -5.8749 -5.8749 2.3805 2.3805 3.6254 3.6254 3.7959 3.7959 7.4714 7.4714 9.7569 9.7569 9.8124 9.8124 12.3644 12.3644 k = 0.5000 0.5000-0.0000 ( 7788 PWs) bands (ev): -39.1487 -39.1487 -21.3576 -21.3576 -8.2066 -8.2066 -6.4874 -6.4874 -5.8749 -5.8749 2.3793 2.3793 3.6262 3.6262 3.7970 3.7970 7.4681 7.4681 9.7574 9.7574 9.8128 9.8128 12.3590 12.3590 k = 0.5000 0.5000-0.0000 ( 7788 PWs) bands (ev): -39.1487 -39.1487 -21.3576 -21.3576 -8.2066 -8.2066 -6.4874 -6.4874 -5.8749 -5.8749 2.3793 2.3793 3.6262 3.6262 3.7970 3.7970 7.4681 7.4681 9.7574 9.7574 9.8128 9.8128 12.3590 12.3590 k = 0.4911 0.4911-0.0000 ( 7784 PWs) bands (ev): -39.1487 -39.1487 -21.3576 -21.3576 -8.2064 -8.2064 -6.4870 -6.4870 -5.8749 -5.8749 2.3806 2.3806 3.6254 3.6254 3.7959 3.7959 7.4715 7.4715 9.7570 9.7570 9.8123 9.8123 12.3645 12.3645 k = 0.4821 0.4821-0.0000 ( 7764 PWs) bands (ev): -39.1487 -39.1487 -21.3579 -21.3579 -8.2057 -8.2057 -6.4858 -6.4858 -5.8749 -5.8749 2.3842 2.3842 3.6230 3.6230 3.7929 3.7929 7.4816 7.4816 9.7551 9.7551 9.8116 9.8116 12.3811 12.3811 k = 0.4732 0.4732-0.0000 ( 7768 PWs) bands (ev): -39.1487 -39.1487 -21.3583 -21.3583 -8.2045 -8.2045 -6.4838 -6.4838 -5.8749 -5.8749 2.3902 2.3902 3.6187 3.6187 3.7883 3.7883 7.4983 7.4983 9.7507 9.7507 9.8121 9.8121 12.4084 12.4084 k = 0.4643 0.4643-0.0000 ( 7772 PWs) bands (ev): -39.1487 -39.1487 -21.3589 -21.3589 -8.2029 -8.2029 -6.4811 -6.4811 -5.8749 -5.8749 2.3982 2.3982 3.6121 3.6121 3.7831 3.7831 7.5214 7.5214 9.7425 9.7425 9.8152 9.8152 12.4460 12.4460 k = 0.4554 0.4554-0.0000 ( 7768 PWs) bands (ev): -39.1487 -39.1487 -21.3596 -21.3596 -8.2008 -8.2008 -6.4775 -6.4775 -5.8749 -5.8749 2.4081 2.4081 3.6028 3.6028 3.7780 3.7780 7.5504 7.5504 9.7301 9.7301 9.8217 9.8217 12.4526 12.4526 k = 0.4464 0.4464-0.0000 ( 7766 PWs) bands (ev): -39.1487 -39.1487 -21.3605 -21.3605 -8.1982 -8.1982 -6.4732 -6.4732 -5.8749 -5.8749 2.4193 2.4193 3.5906 3.5906 3.7740 3.7740 7.5851 7.5851 9.7142 9.7142 9.8315 9.8315 12.3405 12.3405 k = 0.4375 0.4375-0.0000 ( 7772 PWs) bands (ev): -39.1487 -39.1487 -21.3615 -21.3615 -8.1952 -8.1952 -6.4681 -6.4681 -5.8749 -5.8749 2.4313 2.4313 3.5756 3.5756 3.7716 3.7716 7.6249 7.6249 9.6956 9.6956 9.8443 9.8443 12.2136 12.2136 k = 0.4286 0.4286-0.0000 ( 7754 PWs) bands (ev): -39.1487 -39.1487 -21.3627 -21.3627 -8.1917 -8.1917 -6.4622 -6.4622 -5.8748 -5.8748 2.4435 2.4435 3.5584 3.5584 3.7712 3.7712 7.6693 7.6693 9.6751 9.6751 9.8597 9.8597 12.0756 12.0756 k = 0.4196 0.4196-0.0000 ( 7752 PWs) bands (ev): -39.1487 -39.1487 -21.3641 -21.3641 -8.1878 -8.1878 -6.4556 -6.4556 -5.8748 -5.8748 2.4551 2.4551 3.5400 3.5400 3.7728 3.7728 7.7179 7.7179 9.6534 9.6534 9.8776 9.8776 11.9301 11.9301 k = 0.4107 0.4107-0.0000 ( 7764 PWs) bands (ev): -39.1487 -39.1487 -21.3655 -21.3655 -8.1834 -8.1834 -6.4482 -6.4482 -5.8747 -5.8747 2.4650 2.4650 3.5219 3.5219 3.7763 3.7763 7.7699 7.7699 9.6312 9.6312 9.8979 9.8979 11.7800 11.7800 k = 0.4018 0.4018-0.0000 ( 7752 PWs) bands (ev): -39.1487 -39.1487 -21.3672 -21.3672 -8.1786 -8.1786 -6.4400 -6.4400 -5.8745 -5.8745 2.4721 2.4721 3.5054 3.5054 3.7815 3.7815 7.8249 7.8249 9.6089 9.6089 9.9205 9.9205 11.6278 11.6278 k = 0.3929 0.3929-0.0000 ( 7748 PWs) bands (ev): -39.1488 -39.1488 -21.3689 -21.3689 -8.1734 -8.1734 -6.4310 -6.4310 -5.8743 -5.8743 2.4753 2.4753 3.4923 3.4923 3.7881 3.7881 7.8822 7.8822 9.5871 9.5871 9.9452 9.9452 11.4758 11.4758 k = 0.3839 0.3839-0.0000 ( 7744 PWs) bands (ev): -39.1488 -39.1488 -21.3708 -21.3708 -8.1678 -8.1678 -6.4213 -6.4213 -5.8741 -5.8741 2.4733 2.4733 3.4840 3.4840 3.7959 3.7959 7.9411 7.9411 9.5661 9.5661 9.9721 9.9721 11.3258 11.3258 k = 0.3750 0.3750-0.0000 ( 7726 PWs) bands (ev): -39.1488 -39.1488 -21.3728 -21.3728 -8.1618 -8.1618 -6.4108 -6.4108 -5.8737 -5.8737 2.4650 2.4650 3.4817 3.4817 3.8048 3.8048 8.0010 8.0010 9.5463 9.5463 10.0012 10.0012 11.1793 11.1793 k = 0.3661 0.3661-0.0000 ( 7732 PWs) bands (ev): -39.1488 -39.1488 -21.3750 -21.3750 -8.1554 -8.1554 -6.3996 -6.3996 -5.8733 -5.8733 2.4499 2.4499 3.4864 3.4864 3.8147 3.8147 8.0613 8.0613 9.5281 9.5281 10.0323 10.0323 11.0377 11.0377 k = 0.3571 0.3571-0.0000 ( 7732 PWs) bands (ev): -39.1488 -39.1488 -21.3772 -21.3772 -8.1486 -8.1486 -6.3876 -6.3876 -5.8728 -5.8728 2.4274 2.4274 3.4985 3.4985 3.8253 3.8253 8.1211 8.1211 9.5117 9.5117 10.0654 10.0654 10.9023 10.9023 k = 0.3482 0.3482-0.0000 ( 7728 PWs) bands (ev): -39.1488 -39.1488 -21.3795 -21.3795 -8.1415 -8.1415 -6.3750 -6.3750 -5.8723 -5.8723 2.3976 2.3976 3.5180 3.5180 3.8367 3.8367 8.1800 8.1800 9.4973 9.4973 10.1006 10.1006 10.7743 10.7743 k = 0.3393 0.3393-0.0000 ( 7730 PWs) bands (ev): -39.1488 -39.1488 -21.3820 -21.3820 -8.1341 -8.1341 -6.3616 -6.3616 -5.8716 -5.8716 2.3610 2.3610 3.5445 3.5445 3.8487 3.8487 8.2370 8.2370 9.4852 9.4852 10.1376 10.1376 10.6549 10.6549 k = 0.3304 0.3304-0.0000 ( 7730 PWs) bands (ev): -39.1489 -39.1489 -21.3845 -21.3845 -8.1263 -8.1263 -6.3476 -6.3476 -5.8708 -5.8708 2.3183 2.3183 3.5771 3.5771 3.8611 3.8611 8.2915 8.2915 9.4756 9.4756 10.1764 10.1764 10.5451 10.5451 k = 0.3214 0.3214-0.0000 ( 7734 PWs) bands (ev): -39.1489 -39.1489 -21.3871 -21.3871 -8.1182 -8.1182 -6.3329 -6.3329 -5.8698 -5.8698 2.2701 2.2701 3.6149 3.6149 3.8741 3.8741 8.3427 8.3427 9.4686 9.4686 10.2169 10.2169 10.4463 10.4463 k = 0.3125 0.3125-0.0000 ( 7741 PWs) bands (ev): -39.1489 -39.1489 -21.3898 -21.3898 -8.1099 -8.1099 -6.3176 -6.3176 -5.8688 -5.8688 2.2173 2.2173 3.6569 3.6569 3.8873 3.8873 8.3901 8.3901 9.4643 9.4643 10.2579 10.2579 10.3603 10.3603 k = 0.3036 0.3036-0.0000 ( 7741 PWs) bands (ev): -39.1489 -39.1489 -21.3926 -21.3926 -8.1013 -8.1013 -6.3016 -6.3016 -5.8676 -5.8676 2.1607 2.1607 3.7021 3.7021 3.9009 3.9009 8.4330 8.4330 9.4630 9.4630 10.2727 10.2727 10.3149 10.3149 k = 0.2946 0.2946-0.0000 ( 7749 PWs) bands (ev): -39.1489 -39.1489 -21.3954 -21.3954 -8.0924 -8.0924 -6.2851 -6.2851 -5.8663 -5.8663 2.1010 2.1010 3.7493 3.7493 3.9148 3.9148 8.4713 8.4713 9.4646 9.4646 10.2177 10.2177 10.3541 10.3541 k = 0.2857 0.2857-0.0000 ( 7755 PWs) bands (ev): -39.1490 -39.1490 -21.3982 -21.3982 -8.0834 -8.0834 -6.2681 -6.2681 -5.8648 -5.8648 2.0388 2.0388 3.7978 3.7978 3.9289 3.9289 8.5048 8.5048 9.4694 9.4694 10.1701 10.1701 10.4010 10.4010 k = 0.2768 0.2768-0.0000 ( 7747 PWs) bands (ev): -39.1490 -39.1490 -21.4011 -21.4011 -8.0741 -8.0741 -6.2505 -6.2505 -5.8631 -5.8631 1.9746 1.9746 3.8463 3.8463 3.9432 3.9432 8.5340 8.5340 9.4773 9.4773 10.1355 10.1355 10.4501 10.4501 k = 0.2679 0.2679-0.0000 ( 7751 PWs) bands (ev): -39.1490 -39.1490 -21.4040 -21.4040 -8.0648 -8.0648 -6.2324 -6.2324 -5.8614 -5.8614 1.9090 1.9090 3.8937 3.8937 3.9582 3.9582 8.5596 8.5596 9.4884 9.4884 10.1138 10.1138 10.5007 10.5007 k = 0.2589 0.2589-0.0000 ( 7751 PWs) bands (ev): -39.1490 -39.1490 -21.4070 -21.4070 -8.0553 -8.0553 -6.2140 -6.2140 -5.8594 -5.8594 1.8423 1.8423 3.9376 3.9376 3.9754 3.9754 8.5828 8.5828 9.5028 9.5028 10.1043 10.1043 10.5528 10.5528 k = 0.2500 0.2500-0.0000 ( 7757 PWs) bands (ev): -39.1490 -39.1490 -21.4099 -21.4099 -8.0457 -8.0457 -6.1951 -6.1951 -5.8573 -5.8573 1.7748 1.7748 3.9706 3.9706 4.0013 4.0013 8.6051 8.6051 9.5205 9.5205 10.1059 10.1059 10.6060 10.6060 k = 0.2411 0.2411-0.0000 ( 7757 PWs) bands (ev): -39.1491 -39.1491 -21.4129 -21.4129 -8.0360 -8.0360 -6.1759 -6.1759 -5.8551 -5.8551 1.7070 1.7070 3.9899 3.9899 4.0381 4.0381 8.6281 8.6281 9.5416 9.5416 10.1172 10.1172 10.6597 10.6597 k = 0.2321 0.2321-0.0000 ( 7761 PWs) bands (ev): -39.1491 -39.1491 -21.4158 -21.4158 -8.0263 -8.0263 -6.1564 -6.1564 -5.8527 -5.8527 1.6390 1.6390 4.0046 4.0046 4.0761 4.0761 8.6534 8.6534 9.5660 9.5660 10.1368 10.1368 10.7123 10.7123 k = 0.2232 0.2232-0.0000 ( 7757 PWs) bands (ev): -39.1491 -39.1491 -21.4187 -21.4187 -8.0166 -8.0166 -6.1367 -6.1367 -5.8502 -5.8502 1.5713 1.5713 4.0180 4.0180 4.1114 4.1114 8.6828 8.6828 9.5939 9.5939 10.1632 10.1632 10.7480 10.7480 k = 0.2143 0.2143-0.0000 ( 7755 PWs) bands (ev): -39.1491 -39.1491 -21.4216 -21.4216 -8.0070 -8.0070 -6.1168 -6.1168 -5.8475 -5.8475 1.5039 1.5039 4.0306 4.0306 4.1432 4.1432 8.7174 8.7174 9.6251 9.6251 10.1950 10.1950 10.7241 10.7241 k = 0.2054 0.2054-0.0000 ( 7765 PWs) bands (ev): -39.1491 -39.1491 -21.4245 -21.4245 -7.9974 -7.9974 -6.0969 -6.0969 -5.8447 -5.8447 1.4372 1.4372 4.0426 4.0426 4.1710 4.1710 8.7585 8.7585 9.6598 9.6598 10.2310 10.2310 10.6857 10.6857 k = 0.1964 0.1964-0.0000 ( 7765 PWs) bands (ev): -39.1492 -39.1492 -21.4273 -21.4273 -7.9879 -7.9879 -6.0768 -6.0768 -5.8418 -5.8418 1.3713 1.3713 4.0540 4.0540 4.1946 4.1946 8.8070 8.8070 9.6980 9.6980 10.2702 10.2702 10.6494 10.6494 k = 0.1875 0.1875-0.0000 ( 7765 PWs) bands (ev): -39.1492 -39.1492 -21.4301 -21.4301 -7.9786 -7.9786 -6.0569 -6.0569 -5.8388 -5.8388 1.3065 1.3065 4.0648 4.0648 4.2139 4.2139 8.8633 8.8633 9.7395 9.7395 10.3116 10.3116 10.6171 10.6171 k = 0.1786 0.1786-0.0000 ( 7767 PWs) bands (ev): -39.1492 -39.1492 -21.4328 -21.4328 -7.9694 -7.9694 -6.0370 -6.0370 -5.8357 -5.8357 1.2430 1.2430 4.0750 4.0750 4.2290 4.2290 8.9279 8.9279 9.7844 9.7844 10.3542 10.3542 10.5893 10.5893 k = 0.1696 0.1696-0.0000 ( 7771 PWs) bands (ev): -39.1492 -39.1492 -21.4354 -21.4354 -7.9604 -7.9604 -6.0174 -6.0174 -5.8326 -5.8326 1.1810 1.1810 4.0846 4.0846 4.2401 4.2401 9.0008 9.0008 9.8327 9.8327 10.3973 10.3973 10.5665 10.5665 k = 0.1607 0.1607-0.0000 ( 7773 PWs) bands (ev): -39.1492 -39.1492 -21.4380 -21.4380 -7.9517 -7.9517 -5.9980 -5.9980 -5.8294 -5.8294 1.1207 1.1207 4.0936 4.0936 4.2474 4.2474 9.0818 9.0818 9.8844 9.8844 10.4393 10.4393 10.5496 10.5496 k = 0.1518 0.1518-0.0000 ( 7767 PWs) bands (ev): -39.1492 -39.1492 -21.4405 -21.4405 -7.9433 -7.9433 -5.9789 -5.9789 -5.8262 -5.8262 1.0622 1.0622 4.1020 4.1020 4.2513 4.2513 9.1707 9.1707 9.9393 9.9393 10.4765 10.4765 10.5421 10.5421 k = 0.1429 0.1429-0.0000 ( 7769 PWs) bands (ev): -39.1493 -39.1493 -21.4428 -21.4428 -7.9351 -7.9351 -5.9603 -5.9603 -5.8230 -5.8230 1.0058 1.0058 4.1097 4.1097 4.2522 4.2522 9.2670 9.2670 9.9975 9.9975 10.4973 10.4973 10.5550 10.5550 k = 0.1339 0.1339-0.0000 ( 7765 PWs) bands (ev): -39.1493 -39.1493 -21.4451 -21.4451 -7.9273 -7.9273 -5.9422 -5.9422 -5.8198 -5.8198 0.9517 0.9517 4.1168 4.1168 4.2505 4.2505 9.3700 9.3700 10.0589 10.0589 10.5015 10.5015 10.5883 10.5883 k = 0.1250 0.1250-0.0000 ( 7749 PWs) bands (ev): -39.1493 -39.1493 -21.4473 -21.4473 -7.9198 -7.9198 -5.9248 -5.9248 -5.8167 -5.8167 0.9000 0.9000 4.1234 4.1234 4.2466 4.2466 9.4791 9.4791 10.1233 10.1233 10.5037 10.5037 10.6272 10.6272 k = 0.1161 0.1161-0.0000 ( 7769 PWs) bands (ev): -39.1493 -39.1493 -21.4493 -21.4493 -7.9128 -7.9128 -5.9080 -5.9080 -5.8136 -5.8136 0.8510 0.8510 4.1293 4.1293 4.2410 4.2410 9.5934 9.5934 10.1906 10.1906 10.5088 10.5088 10.6665 10.6665 k = 0.1071 0.1071-0.0000 ( 7769 PWs) bands (ev): -39.1493 -39.1493 -21.4512 -21.4512 -7.9061 -7.9061 -5.8920 -5.8920 -5.8106 -5.8106 0.8047 0.8047 4.1346 4.1346 4.2340 4.2340 9.7120 9.7120 10.2605 10.2605 10.5180 10.5180 10.7048 10.7048 k = 0.0982 0.0982-0.0000 ( 7767 PWs) bands (ev): -39.1493 -39.1493 -21.4530 -21.4530 -7.8999 -7.8999 -5.8769 -5.8769 -5.8078 -5.8078 0.7614 0.7614 4.1394 4.1394 4.2262 4.2262 9.8338 9.8338 10.3328 10.3328 10.5318 10.5318 10.7417 10.7417 k = 0.0893 0.0893-0.0000 ( 7753 PWs) bands (ev): -39.1493 -39.1493 -21.4547 -21.4547 -7.8941 -7.8941 -5.8628 -5.8628 -5.8050 -5.8050 0.7213 0.7213 4.1436 4.1436 4.2177 4.2177 9.9575 9.9575 10.4066 10.4066 10.5509 10.5509 10.7769 10.7769 k = 0.0804 0.0804-0.0000 ( 7761 PWs) bands (ev): -39.1493 -39.1493 -21.4562 -21.4562 -7.8889 -7.8889 -5.8498 -5.8498 -5.8025 -5.8025 0.6845 0.6845 4.1473 4.1473 4.2091 4.2091 10.0818 10.0818 10.4802 10.4802 10.5768 10.5768 10.8102 10.8102 k = 0.0714 0.0714-0.0000 ( 7763 PWs) bands (ev): -39.1494 -39.1494 -21.4576 -21.4576 -7.8841 -7.8841 -5.8378 -5.8378 -5.8002 -5.8002 0.6511 0.6511 4.1505 4.1505 4.2006 4.2006 10.2049 10.2049 10.5476 10.5476 10.6149 10.6149 10.8416 10.8416 k = 0.0625 0.0625-0.0000 ( 7781 PWs) bands (ev): -39.1494 -39.1494 -21.4588 -21.4588 -7.8799 -7.8799 -5.8271 -5.8271 -5.7981 -5.7981 0.6213 0.6213 4.1533 4.1533 4.1924 4.1924 10.3246 10.3246 10.5996 10.5996 10.6736 10.6736 10.8716 10.8716 k = 0.0536 0.0536-0.0000 ( 7781 PWs) bands (ev): -39.1494 -39.1494 -21.4598 -21.4598 -7.8762 -7.8762 -5.8177 -5.8177 -5.7962 -5.7962 0.5952 0.5952 4.1556 4.1556 4.1849 4.1849 10.4383 10.4383 10.6417 10.6417 10.7458 10.7458 10.9010 10.9010 k = 0.0446 0.0446-0.0000 ( 7791 PWs) bands (ev): -39.1494 -39.1494 -21.4608 -21.4608 -7.8730 -7.8730 -5.8096 -5.8096 -5.7945 -5.7945 0.5729 0.5729 4.1575 4.1575 4.1781 4.1781 10.5424 10.5424 10.6832 10.6832 10.8183 10.8183 10.9325 10.9325 k = 0.0357 0.0357-0.0000 ( 7789 PWs) bands (ev): -39.1494 -39.1494 -21.4615 -21.4615 -7.8704 -7.8704 -5.8028 -5.8028 -5.7932 -5.7932 0.5545 0.5545 4.1591 4.1591 4.1724 4.1724 10.6327 10.6327 10.7269 10.7269 10.8791 10.8791 10.9724 10.9724 k = 0.0268 0.0268-0.0000 ( 7797 PWs) bands (ev): -39.1494 -39.1494 -21.4621 -21.4621 -7.8684 -7.8684 -5.7976 -5.7976 -5.7921 -5.7921 0.5401 0.5401 4.1603 4.1603 4.1678 4.1678 10.7067 10.7067 10.7704 10.7704 10.9169 10.9169 11.0255 11.0255 k = 0.0179 0.0179-0.0000 ( 7809 PWs) bands (ev): -39.1494 -39.1494 -21.4625 -21.4625 -7.8669 -7.8669 -5.7938 -5.7938 -5.7914 -5.7914 0.5298 0.5298 4.1611 4.1611 4.1645 4.1645 10.7664 10.7664 10.8071 10.8071 10.9310 10.9310 11.0804 11.0804 k = 0.0089 0.0089-0.0000 ( 7809 PWs) bands (ev): -39.1494 -39.1494 -21.4627 -21.4627 -7.8660 -7.8660 -5.7915 -5.7915 -5.7909 -5.7909 0.5236 0.5236 4.1616 4.1616 4.1624 4.1624 10.8141 10.8141 10.8301 10.8301 10.9231 10.9231 11.1211 11.1211 k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -39.1494 -39.1494 -21.4628 -21.4628 -7.8657 -7.8657 -5.7907 -5.7907 -5.7907 -5.7907 0.5215 0.5215 4.1617 4.1617 4.1617 4.1617 10.8378 10.8378 10.8378 10.8378 10.9111 10.9111 11.1362 11.1362 k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -39.1494 -39.1494 -21.4628 -21.4628 -7.8657 -7.8657 -5.7907 -5.7907 -5.7907 -5.7907 0.5215 0.5215 4.1617 4.1617 4.1617 4.1617 10.8378 10.8378 10.8378 10.8378 10.9111 10.9111 11.1362 11.1362 k = 0.0074 0.0074 0.0074 ( 7809 PWs) bands (ev): -39.1494 -39.1494 -21.4627 -21.4627 -7.8660 -7.8660 -5.7913 -5.7913 -5.7911 -5.7911 0.5236 0.5236 4.1619 4.1619 4.1621 4.1621 10.8139 10.8139 10.8296 10.8296 10.9234 10.9234 11.1217 11.1217 k = 0.0147 0.0147 0.0147 ( 7809 PWs) bands (ev): -39.1494 -39.1494 -21.4625 -21.4625 -7.8669 -7.8669 -5.7930 -5.7930 -5.7922 -5.7922 0.5299 0.5299 4.1625 4.1625 4.1631 4.1631 10.7653 10.7653 10.8060 10.8060 10.9279 10.9279 11.0938 11.0938 k = 0.0221 0.0221 0.0221 ( 7794 PWs) bands (ev): -39.1494 -39.1494 -21.4621 -21.4621 -7.8684 -7.8684 -5.7958 -5.7958 -5.7941 -5.7941 0.5404 0.5404 4.1634 4.1634 4.1648 4.1648 10.7060 10.7060 10.7692 10.7692 10.8888 10.8888 11.0873 11.0873 k = 0.0294 0.0294 0.0294 ( 7782 PWs) bands (ev): -39.1494 -39.1494 -21.4615 -21.4615 -7.8705 -7.8705 -5.7997 -5.7997 -5.7967 -5.7967 0.5551 0.5551 4.1646 4.1646 4.1670 4.1670 10.6385 10.6385 10.7213 10.7213 10.8115 10.8115 11.1053 11.1053 k = 0.0368 0.0368 0.0368 ( 7788 PWs) bands (ev): -39.1494 -39.1494 -21.4607 -21.4607 -7.8731 -7.8731 -5.8046 -5.8046 -5.8000 -5.8000 0.5738 0.5738 4.1660 4.1660 4.1698 4.1698 10.5625 10.5625 10.6646 10.6646 10.7191 10.7191 11.1324 11.1324 k = 0.0441 0.0441 0.0441 ( 7779 PWs) bands (ev): -39.1494 -39.1494 -21.4598 -21.4598 -7.8763 -7.8763 -5.8106 -5.8106 -5.8040 -5.8040 0.5965 0.5965 4.1676 4.1676 4.1731 4.1731 10.4774 10.4774 10.6006 10.6006 10.6234 10.6234 11.1621 11.1621 k = 0.0515 0.0515 0.0515 ( 7779 PWs) bands (ev): -39.1494 -39.1494 -21.4587 -21.4587 -7.8801 -7.8801 -5.8175 -5.8175 -5.8087 -5.8087 0.6232 0.6232 4.1692 4.1692 4.1766 4.1766 10.3831 10.3831 10.5298 10.5298 10.5309 10.5309 11.1925 11.1925 k = 0.0588 0.0588 0.0588 ( 7788 PWs) bands (ev): -39.1494 -39.1494 -21.4575 -21.4575 -7.8843 -7.8843 -5.8254 -5.8254 -5.8141 -5.8141 0.6536 0.6536 4.1708 4.1708 4.1803 4.1803 10.2813 10.2813 10.4395 10.4395 10.4568 10.4568 11.2231 11.2231 k = 0.0662 0.0662 0.0662 ( 7776 PWs) bands (ev): -39.1493 -39.1493 -21.4560 -21.4560 -7.8891 -7.8891 -5.8342 -5.8342 -5.8201 -5.8201 0.6878 0.6878 4.1722 4.1722 4.1841 4.1841 10.1748 10.1748 10.3519 10.3519 10.3793 10.3793 11.2539 11.2539 k = 0.0735 0.0735 0.0735 ( 7770 PWs) bands (ev): -39.1493 -39.1493 -21.4545 -21.4545 -7.8944 -7.8944 -5.8439 -5.8439 -5.8267 -5.8267 0.7255 0.7255 4.1733 4.1733 4.1878 4.1878 10.0660 10.0660 10.2661 10.2661 10.2996 10.2996 11.2750 11.2751 k = 0.0809 0.0809 0.0809 ( 7785 PWs) bands (ev): -39.1493 -39.1493 -21.4528 -21.4528 -7.9002 -7.9002 -5.8543 -5.8543 -5.8340 -5.8340 0.7666 0.7666 4.1739 4.1739 4.1911 4.1911 9.9569 9.9569 10.1815 10.1815 10.2186 10.2186 11.2969 11.2969 k = 0.0882 0.0882 0.0882 ( 7791 PWs) bands (ev): -39.1493 -39.1493 -21.4509 -21.4509 -7.9064 -7.9064 -5.8654 -5.8654 -5.8418 -5.8418 0.8109 0.8109 4.1739 4.1739 4.1939 4.1939 9.8488 9.8488 10.0981 10.0981 10.1373 10.1373 11.3204 11.3204 k = 0.0956 0.0956 0.0956 ( 7778 PWs) bands (ev): -39.1493 -39.1493 -21.4489 -21.4489 -7.9130 -7.9130 -5.8771 -5.8771 -5.8501 -5.8501 0.8583 0.8583 4.1730 4.1730 4.1959 4.1959 9.7425 9.7425 10.0161 10.0161 10.0565 10.0565 11.3454 11.3454 k = 0.1029 0.1029 0.1029 ( 7781 PWs) bands (ev): -39.1493 -39.1493 -21.4468 -21.4468 -7.9200 -7.9200 -5.8895 -5.8895 -5.8590 -5.8590 0.9085 0.9085 4.1712 4.1712 4.1971 4.1971 9.6386 9.6386 9.9360 9.9360 9.9770 9.9770 11.3721 11.3721 k = 0.1103 0.1103 0.1103 ( 7775 PWs) bands (ev): -39.1493 -39.1493 -21.4445 -21.4445 -7.9274 -7.9274 -5.9023 -5.9023 -5.8684 -5.8684 0.9615 0.9615 4.1681 4.1681 4.1970 4.1970 9.5377 9.5377 9.8583 9.8583 9.8996 9.8996 11.4004 11.4004 k = 0.1176 0.1176 0.1176 ( 7793 PWs) bands (ev): -39.1493 -39.1493 -21.4421 -21.4421 -7.9351 -7.9351 -5.9156 -5.9156 -5.8781 -5.8781 1.0168 1.0168 4.1636 4.1636 4.1954 4.1954 9.4402 9.4402 9.7834 9.7834 9.8250 9.8250 11.4303 11.4303 k = 0.1250 0.1250 0.1250 ( 7775 PWs) bands (ev): -39.1492 -39.1492 -21.4396 -21.4396 -7.9431 -7.9431 -5.9292 -5.9292 -5.8883 -5.8883 1.0744 1.0744 4.1575 4.1575 4.1922 4.1922 9.3463 9.3463 9.7119 9.7119 9.7538 9.7538 11.4619 11.4619 k = 0.1324 0.1324 0.1324 ( 7775 PWs) bands (ev): -39.1492 -39.1492 -21.4369 -21.4369 -7.9514 -7.9514 -5.9432 -5.9432 -5.8989 -5.8989 1.1339 1.1339 4.1497 4.1497 4.1871 4.1871 9.2564 9.2564 9.6443 9.6443 9.6867 9.6867 11.4951 11.4951 k = 0.1397 0.1397 0.1397 ( 7769 PWs) bands (ev): -39.1492 -39.1492 -21.4342 -21.4342 -7.9600 -7.9600 -5.9574 -5.9574 -5.9098 -5.9098 1.1952 1.1952 4.1398 4.1398 4.1799 4.1799 9.1708 9.1708 9.5810 9.5810 9.6242 9.6242 11.5300 11.5300 k = 0.1471 0.1471 0.1471 ( 7769 PWs) bands (ev): -39.1492 -39.1492 -21.4313 -21.4313 -7.9687 -7.9687 -5.9717 -5.9717 -5.9210 -5.9210 1.2579 1.2579 4.1277 4.1277 4.1702 4.1702 9.0898 9.0898 9.5225 9.5225 9.5668 9.5668 11.5666 11.5666 k = 0.1544 0.1544 0.1544 ( 7751 PWs) bands (ev): -39.1492 -39.1492 -21.4284 -21.4284 -7.9777 -7.9777 -5.9862 -5.9862 -5.9324 -5.9324 1.3218 1.3218 4.1134 4.1134 4.1581 4.1581 9.0136 9.0136 9.4693 9.4693 9.5149 9.5149 11.6047 11.6047 k = 0.1618 0.1618 0.1618 ( 7751 PWs) bands (ev): -39.1491 -39.1491 -21.4253 -21.4253 -7.9867 -7.9867 -6.0007 -6.0007 -5.9441 -5.9441 1.3865 1.3865 4.0965 4.0965 4.1431 4.1431 8.9425 8.9425 9.4216 9.4216 9.4690 9.4690 11.6445 11.6445 k = 0.1691 0.1691 0.1691 ( 7745 PWs) bands (ev): -39.1491 -39.1491 -21.4222 -21.4222 -7.9960 -7.9960 -6.0152 -6.0152 -5.9560 -5.9560 1.4519 1.4519 4.0771 4.0771 4.1254 4.1254 8.8767 8.8767 9.3797 9.3797 9.4295 9.4295 11.6858 11.6858 k = 0.1765 0.1765 0.1765 ( 7739 PWs) bands (ev): -39.1491 -39.1491 -21.4190 -21.4190 -8.0053 -8.0053 -6.0296 -6.0296 -5.9680 -5.9680 1.5175 1.5175 4.0550 4.0550 4.1046 4.1046 8.8166 8.8166 9.3440 9.3440 9.3965 9.3965 11.7286 11.7286 k = 0.1838 0.1838 0.1838 ( 7745 PWs) bands (ev): -39.1491 -39.1491 -21.4157 -21.4157 -8.0146 -8.0146 -6.0439 -6.0439 -5.9801 -5.9801 1.5831 1.5831 4.0301 4.0301 4.0807 4.0807 8.7623 8.7623 9.3147 9.3147 9.3704 9.3704 11.7730 11.7730 k = 0.1912 0.1912 0.1912 ( 7757 PWs) bands (ev): -39.1490 -39.1490 -21.4124 -21.4124 -8.0240 -8.0240 -6.0580 -6.0580 -5.9923 -5.9923 1.6483 1.6483 4.0025 4.0025 4.0538 4.0538 8.7142 8.7142 9.2919 9.2919 9.3512 9.3512 11.8187 11.8187 k = 0.1985 0.1985 0.1985 ( 7745 PWs) bands (ev): -39.1490 -39.1490 -21.4090 -21.4090 -8.0334 -8.0334 -6.0719 -6.0719 -6.0046 -6.0046 1.7128 1.7128 3.9722 3.9722 4.0238 4.0238 8.6724 8.6724 9.2757 9.2757 9.3392 9.3392 11.8659 11.8659 k = 0.2059 0.2059 0.2059 ( 7751 PWs) bands (ev): -39.1490 -39.1490 -21.4056 -21.4056 -8.0428 -8.0428 -6.0856 -6.0856 -6.0169 -6.0169 1.7764 1.7764 3.9392 3.9392 3.9908 3.9908 8.6372 8.6372 9.2663 9.2663 9.3342 9.3342 11.9144 11.9144 k = 0.2132 0.2132 0.2132 ( 7757 PWs) bands (ev): -39.1490 -39.1490 -21.4021 -21.4021 -8.0521 -8.0521 -6.0989 -6.0989 -6.0291 -6.0291 1.8387 1.8387 3.9035 3.9035 3.9548 3.9548 8.6089 8.6089 9.2635 9.2635 9.3365 9.3365 11.9642 11.9642 k = 0.2206 0.2206 0.2206 ( 7739 PWs) bands (ev): -39.1489 -39.1489 -21.3986 -21.3986 -8.0613 -8.0613 -6.1120 -6.1120 -6.0414 -6.0414 1.8993 1.8993 3.8654 3.8654 3.9160 3.9160 8.5877 8.5877 9.2675 9.2675 9.3458 9.3458 12.0152 12.0152 k = 0.2279 0.2279 0.2279 ( 7739 PWs) bands (ev): -39.1489 -39.1489 -21.3951 -21.3951 -8.0704 -8.0704 -6.1246 -6.1246 -6.0535 -6.0535 1.9580 1.9580 3.8248 3.8248 3.8746 3.8746 8.5737 8.5737 9.2780 9.2780 9.3622 9.3622 12.0674 12.0674 k = 0.2353 0.2353 0.2353 ( 7736 PWs) bands (ev): -39.1489 -39.1489 -21.3915 -21.3915 -8.0795 -8.0795 -6.1369 -6.1369 -6.0655 -6.0655 2.0145 2.0145 3.7821 3.7821 3.8307 3.8307 8.5672 8.5672 9.2951 9.2951 9.3854 9.3854 12.1207 12.1207 k = 0.2426 0.2426 0.2426 ( 7748 PWs) bands (ev): -39.1489 -39.1489 -21.3880 -21.3880 -8.0883 -8.0883 -6.1487 -6.1487 -6.0774 -6.0774 2.0685 2.0685 3.7374 3.7374 3.7846 3.7846 8.5684 8.5684 9.3186 9.3186 9.4153 9.4153 12.1751 12.1751 k = 0.2500 0.2500 0.2500 ( 7772 PWs) bands (ev): -39.1489 -39.1489 -21.3844 -21.3844 -8.0971 -8.0971 -6.1601 -6.1601 -6.0891 -6.0891 2.1197 2.1197 3.6909 3.6909 3.7364 3.7364 8.5772 8.5772 9.3484 9.3484 9.4517 9.4517 12.2303 12.2303 k = 0.2574 0.2574 0.2574 ( 7751 PWs) bands (ev): -39.1488 -39.1488 -21.3808 -21.3808 -8.1056 -8.1056 -6.1711 -6.1711 -6.1007 -6.1007 2.1681 2.1681 3.6429 3.6429 3.6866 3.6866 8.5940 8.5940 9.3842 9.3842 9.4944 9.4944 12.2864 12.2864 k = 0.2647 0.2647 0.2647 ( 7742 PWs) bands (ev): -39.1488 -39.1488 -21.3773 -21.3773 -8.1140 -8.1140 -6.1815 -6.1815 -6.1120 -6.1120 2.2134 2.2134 3.5935 3.5935 3.6352 3.6352 8.6186 8.6186 9.4258 9.4258 9.5432 9.5432 12.3433 12.3433 k = 0.2721 0.2721 0.2721 ( 7748 PWs) bands (ev): -39.1488 -39.1488 -21.3738 -21.3738 -8.1221 -8.1221 -6.1915 -6.1915 -6.1232 -6.1232 2.2553 2.2553 3.5430 3.5430 3.5826 3.5826 8.6510 8.6510 9.4732 9.4732 9.5978 9.5978 12.4009 12.4009 k = 0.2794 0.2794 0.2794 ( 7748 PWs) bands (ev): -39.1488 -39.1488 -21.3703 -21.3703 -8.1300 -8.1300 -6.2010 -6.2010 -6.1340 -6.1340 2.2940 2.2940 3.4916 3.4916 3.5291 3.5291 8.6913 8.6913 9.5259 9.5259 9.6580 9.6580 12.3946 12.3946 k = 0.2868 0.2868 0.2868 ( 7742 PWs) bands (ev): -39.1487 -39.1487 -21.3669 -21.3669 -8.1377 -8.1377 -6.2099 -6.2099 -6.1446 -6.1446 2.3292 2.3292 3.4397 3.4397 3.4749 3.4749 8.7393 8.7393 9.5839 9.5839 9.7234 9.7234 12.2448 12.2448 k = 0.2941 0.2941 0.2941 ( 7742 PWs) bands (ev): -39.1487 -39.1487 -21.3635 -21.3635 -8.1451 -8.1451 -6.2184 -6.2184 -6.1550 -6.1550 2.3609 2.3609 3.3874 3.3874 3.4202 3.4202 8.7948 8.7948 9.6468 9.6468 9.7940 9.7940 12.1000 12.1000 k = 0.3015 0.3015 0.3015 ( 7754 PWs) bands (ev): -39.1487 -39.1487 -21.3601 -21.3601 -8.1523 -8.1523 -6.2264 -6.2264 -6.1650 -6.1650 2.3892 2.3892 3.3349 3.3349 3.3654 3.3654 8.8576 8.8576 9.7144 9.7144 9.8693 9.8693 11.9606 11.9606 k = 0.3088 0.3088 0.3088 ( 7751 PWs) bands (ev): -39.1487 -39.1487 -21.3568 -21.3568 -8.1592 -8.1592 -6.2338 -6.2338 -6.1747 -6.1747 2.4142 2.4142 3.2825 3.2825 3.3107 3.3107 8.9273 8.9273 9.7865 9.7865 9.9492 9.9492 11.8270 11.8270 k = 0.3162 0.3162 0.3162 ( 7751 PWs) bands (ev): -39.1487 -39.1487 -21.3536 -21.3536 -8.1659 -8.1659 -6.2408 -6.2408 -6.1842 -6.1842 2.4358 2.4358 3.2305 3.2305 3.2562 3.2562 9.0035 9.0035 9.8628 9.8628 10.0334 10.0334 11.6994 11.6994 k = 0.3235 0.3235 0.3235 ( 7757 PWs) bands (ev): -39.1486 -39.1486 -21.3504 -21.3504 -8.1723 -8.1723 -6.2472 -6.2472 -6.1932 -6.1932 2.4543 2.4543 3.1789 3.1789 3.2023 3.2023 9.0856 9.0856 9.9430 9.9430 10.1217 10.1217 11.5783 11.5783 k = 0.3309 0.3309 0.3309 ( 7766 PWs) bands (ev): -39.1486 -39.1486 -21.3473 -21.3473 -8.1784 -8.1784 -6.2532 -6.2532 -6.2020 -6.2020 2.4697 2.4697 3.1281 3.1281 3.1492 3.1492 9.1730 9.1730 10.0267 10.0267 10.2139 10.2139 11.4644 11.4644 k = 0.3382 0.3382 0.3382 ( 7763 PWs) bands (ev): -39.1486 -39.1486 -21.3443 -21.3443 -8.1842 -8.1842 -6.2588 -6.2588 -6.2104 -6.2104 2.4823 2.4823 3.0781 3.0781 3.0970 3.0970 9.2648 9.2648 10.1136 10.1136 10.3096 10.3096 11.3584 11.3584 k = 0.3456 0.3456 0.3456 ( 7757 PWs) bands (ev): -39.1486 -39.1486 -21.3414 -21.3414 -8.1898 -8.1898 -6.2638 -6.2638 -6.2184 -6.2184 2.4923 2.4923 3.0293 3.0293 3.0459 3.0459 9.3600 9.3600 10.2030 10.2030 10.4088 10.4088 11.2615 11.2615 k = 0.3529 0.3529 0.3529 ( 7760 PWs) bands (ev): -39.1486 -39.1486 -21.3386 -21.3386 -8.1951 -8.1951 -6.2685 -6.2685 -6.2261 -6.2261 2.4999 2.4999 2.9817 2.9817 2.9962 2.9962 9.4570 9.4570 10.2942 10.2942 10.5111 10.5111 11.1754 11.1754 k = 0.3603 0.3603 0.3603 ( 7775 PWs) bands (ev): -39.1485 -39.1485 -21.3359 -21.3359 -8.2000 -8.2000 -6.2727 -6.2727 -6.2334 -6.2334 2.5052 2.5052 2.9355 2.9355 2.9479 2.9479 9.5540 9.5540 10.3859 10.3859 10.6164 10.6164 11.1026 11.1026 k = 0.3676 0.3676 0.3676 ( 7757 PWs) bands (ev): -39.1485 -39.1485 -21.3333 -21.3333 -8.2048 -8.2048 -6.2765 -6.2765 -6.2403 -6.2403 2.5086 2.5086 2.8909 2.8909 2.9012 2.9012 9.6486 9.6486 10.4758 10.4758 10.7243 10.7243 11.0473 11.0473 k = 0.3750 0.3750 0.3750 ( 7754 PWs) bands (ev): -39.1485 -39.1485 -21.3308 -21.3308 -8.2092 -8.2092 -6.2799 -6.2799 -6.2469 -6.2469 2.5102 2.5102 2.8479 2.8479 2.8564 2.8564 9.7372 9.7372 10.5604 10.5604 10.8348 10.8348 11.0157 11.0157 k = 0.3824 0.3824 0.3824 ( 7760 PWs) bands (ev): -39.1485 -39.1485 -21.3284 -21.3284 -8.2133 -8.2133 -6.2830 -6.2830 -6.2531 -6.2531 2.5103 2.5103 2.8068 2.8068 2.8134 2.8134 9.8156 9.8156 10.6350 10.6350 10.9476 10.9476 11.0159 11.0159 k = 0.3897 0.3897 0.3897 ( 7760 PWs) bands (ev): -39.1485 -39.1485 -21.3262 -21.3262 -8.2172 -8.2172 -6.2858 -6.2858 -6.2589 -6.2589 2.5091 2.5091 2.7676 2.7676 2.7725 2.7725 9.8789 9.8789 10.6984 10.6984 11.0535 11.0535 11.0623 11.0623 k = 0.3971 0.3971 0.3971 ( 7763 PWs) bands (ev): -39.1485 -39.1485 -21.3240 -21.3240 -8.2208 -8.2208 -6.2882 -6.2882 -6.2643 -6.2643 2.5069 2.5069 2.7305 2.7305 2.7337 2.7337 9.9231 9.9231 10.7575 10.7575 11.1243 11.1243 11.1788 11.1788 k = 0.4044 0.4044 0.4044 ( 7763 PWs) bands (ev): -39.1484 -39.1484 -21.3220 -21.3220 -8.2242 -8.2242 -6.2903 -6.2903 -6.2693 -6.2693 2.5038 2.5038 2.6955 2.6955 2.6972 2.6972 9.9469 9.9469 10.8229 10.8229 11.2181 11.2181 11.2968 11.2968 k = 0.4118 0.4118 0.4118 ( 7760 PWs) bands (ev): -39.1484 -39.1484 -21.3202 -21.3202 -8.2272 -8.2272 -6.2922 -6.2922 -6.2740 -6.2740 2.5000 2.5000 2.6628 2.6628 2.6630 2.6630 9.9528 9.9528 10.9000 10.9000 11.3262 11.3262 11.4159 11.4159 k = 0.4191 0.4191 0.4191 ( 7760 PWs) bands (ev): -39.1484 -39.1484 -21.3184 -21.3184 -8.2300 -8.2300 -6.2938 -6.2938 -6.2783 -6.2783 2.4958 2.4958 2.6312 2.6312 2.6324 2.6324 9.9450 9.9450 10.9883 10.9883 11.4431 11.4431 11.5357 11.5357 k = 0.4265 0.4265 0.4265 ( 7754 PWs) bands (ev): -39.1484 -39.1484 -21.3169 -21.3169 -8.2326 -8.2326 -6.2952 -6.2952 -6.2822 -6.2822 2.4914 2.4914 2.6020 2.6020 2.6044 2.6044 9.9283 9.9283 11.0846 11.0846 11.5659 11.5659 11.6558 11.6558 k = 0.4338 0.4338 0.4338 ( 7748 PWs) bands (ev): -39.1484 -39.1484 -21.3154 -21.3154 -8.2349 -8.2349 -6.2964 -6.2964 -6.2857 -6.2857 2.4868 2.4868 2.5753 2.5753 2.5789 2.5789 9.9068 9.9068 11.1853 11.1853 11.6923 11.6923 11.7755 11.7755 k = 0.4412 0.4412 0.4412 ( 7736 PWs) bands (ev): -39.1484 -39.1484 -21.3141 -21.3141 -8.2369 -8.2369 -6.2974 -6.2974 -6.2889 -6.2889 2.4823 2.4823 2.5513 2.5513 2.5559 2.5559 9.8832 9.8832 11.2870 11.2870 11.8205 11.8205 11.8941 11.8941 k = 0.4485 0.4485 0.4485 ( 7736 PWs) bands (ev): -39.1484 -39.1484 -21.3129 -21.3129 -8.2387 -8.2387 -6.2983 -6.2983 -6.2917 -6.2917 2.4779 2.4779 2.5300 2.5300 2.5355 2.5355 9.8596 9.8596 11.3869 11.3869 11.9485 11.9485 12.0106 12.0106 k = 0.4559 0.4559 0.4559 ( 7724 PWs) bands (ev): -39.1484 -39.1484 -21.3119 -21.3119 -8.2403 -8.2403 -6.2990 -6.2990 -6.2941 -6.2941 2.4738 2.4738 2.5114 2.5114 2.5178 2.5178 9.8374 9.8374 11.4824 11.4824 12.0740 12.0740 12.1235 12.1235 k = 0.4632 0.4632 0.4632 ( 7724 PWs) bands (ev): -39.1483 -39.1483 -21.3111 -21.3111 -8.2416 -8.2416 -6.2996 -6.2996 -6.2961 -6.2961 2.4701 2.4701 2.4956 2.4956 2.5028 2.5028 9.8174 9.8174 11.5708 11.5708 12.1942 12.1942 12.2309 12.2309 k = 0.4706 0.4706 0.4706 ( 7724 PWs) bands (ev): -39.1483 -39.1483 -21.3104 -21.3104 -8.2426 -8.2426 -6.3000 -6.3000 -6.2978 -6.2978 2.4668 2.4668 2.4826 2.4826 2.4907 2.4907 9.8005 9.8005 11.6493 11.6493 12.3053 12.3053 12.3299 12.3299 k = 0.4779 0.4779 0.4779 ( 7724 PWs) bands (ev): -39.1483 -39.1483 -21.3098 -21.3098 -8.2435 -8.2435 -6.3003 -6.3003 -6.2991 -6.2991 2.4640 2.4640 2.4725 2.4725 2.4814 2.4814 9.7869 9.7869 11.7149 11.7149 12.4024 12.4024 12.4167 12.4167 k = 0.4853 0.4853 0.4853 ( 7724 PWs) bands (ev): -39.1483 -39.1483 -21.3094 -21.3094 -8.2441 -8.2441 -6.3006 -6.3006 -6.3000 -6.3000 2.4617 2.4617 2.4653 2.4653 2.4750 2.4750 9.7770 9.7770 11.7648 11.7648 12.4794 12.4794 12.4859 12.4859 k = 0.4926 0.4926 0.4926 ( 7730 PWs) bands (ev): -39.1483 -39.1483 -21.3092 -21.3092 -8.2444 -8.2444 -6.3007 -6.3007 -6.3006 -6.3006 2.4601 2.4601 2.4609 2.4609 2.4713 2.4713 9.7710 9.7710 11.7961 11.7961 12.5295 12.5295 12.5312 12.5312 k = 0.5000 0.5000 0.5000 ( 7784 PWs) bands (ev): -39.1484 -39.1484 -21.3091 -21.3091 -8.2445 -8.2445 -6.3007 -6.3007 -6.3007 -6.3007 2.4595 2.4595 2.4595 2.4595 2.4702 2.4702 9.7690 9.7690 11.8067 11.8067 12.5470 12.5470 12.5470 12.5470 k = 0.5000 0.5000 0.5000 ( 7784 PWs) bands (ev): -39.1484 -39.1484 -21.3091 -21.3091 -8.2445 -8.2445 -6.3007 -6.3007 -6.3007 -6.3007 2.4595 2.4595 2.4595 2.4595 2.4702 2.4702 9.7690 9.7690 11.8067 11.8067 12.5470 12.5470 12.5470 12.5470 k = 0.4911 0.5000 0.4911 ( 7734 PWs) bands (ev): -39.1483 -39.1483 -21.3092 -21.3092 -8.2444 -8.2444 -6.3009 -6.3009 -6.3004 -6.3004 2.4600 2.4600 2.4609 2.4609 2.4713 2.4713 9.7710 9.7710 11.7962 11.7962 12.5267 12.5267 12.5346 12.5346 k = 0.4821 0.5000 0.4821 ( 7730 PWs) bands (ev): -39.1483 -39.1483 -21.3094 -21.3094 -8.2441 -8.2441 -6.3012 -6.3012 -6.2994 -6.2994 2.4614 2.4614 2.4652 2.4652 2.4751 2.4751 9.7769 9.7769 11.7652 11.7652 12.4689 12.4689 12.4993 12.4993 k = 0.4732 0.5000 0.4732 ( 7730 PWs) bands (ev): -39.1483 -39.1483 -21.3098 -21.3098 -8.2435 -8.2435 -6.3017 -6.3017 -6.2978 -6.2978 2.4633 2.4633 2.4722 2.4722 2.4820 2.4820 9.7866 9.7866 11.7149 11.7149 12.3812 12.3812 12.4458 12.4458 k = 0.4643 0.5000 0.4643 ( 7730 PWs) bands (ev): -39.1483 -39.1483 -21.3104 -21.3104 -8.2427 -8.2427 -6.3024 -6.3024 -6.2954 -6.2954 2.4653 2.4653 2.4817 2.4817 2.4923 2.4923 9.8001 9.8001 11.6473 11.6473 12.2721 12.2721 12.3794 12.3794 k = 0.4554 0.5000 0.4554 ( 7730 PWs) bands (ev): -39.1483 -39.1483 -21.3110 -21.3110 -8.2417 -8.2417 -6.3033 -6.3033 -6.2924 -6.2924 2.4677 2.4677 2.4935 2.4935 2.5060 2.5060 9.8172 9.8172 11.5646 11.5646 12.1486 12.1486 12.3052 12.3052 k = 0.4464 0.5000 0.4464 ( 7730 PWs) bands (ev): -39.1484 -39.1484 -21.3119 -21.3119 -8.2404 -8.2404 -6.3044 -6.3044 -6.2888 -6.2888 2.4705 2.4705 2.5077 2.5077 2.5230 2.5230 9.8375 9.8375 11.4691 11.4691 12.0159 12.0159 12.2266 12.2266 k = 0.4375 0.5000 0.4375 ( 7746 PWs) bands (ev): -39.1484 -39.1484 -21.3129 -21.3129 -8.2389 -8.2389 -6.3057 -6.3057 -6.2845 -6.2845 2.4737 2.4737 2.5244 2.5244 2.5429 2.5429 9.8607 9.8607 11.3628 11.3628 11.8778 11.8778 12.1465 12.1465 k = 0.4286 0.5000 0.4286 ( 7750 PWs) bands (ev): -39.1484 -39.1484 -21.3140 -21.3140 -8.2372 -8.2372 -6.3071 -6.3071 -6.2795 -6.2795 2.4773 2.4773 2.5435 2.5435 2.5655 2.5655 9.8864 9.8864 11.2477 11.2477 11.7372 11.7372 12.0667 12.0667 k = 0.4196 0.5000 0.4196 ( 7746 PWs) bands (ev): -39.1484 -39.1484 -21.3153 -21.3153 -8.2353 -8.2353 -6.3087 -6.3087 -6.2738 -6.2738 2.4814 2.4814 2.5650 2.5650 2.5906 2.5906 9.9141 9.9141 11.1259 11.1259 11.5958 11.5958 11.9890 11.9890 k = 0.4107 0.5000 0.4107 ( 7750 PWs) bands (ev): -39.1484 -39.1484 -21.3166 -21.3166 -8.2332 -8.2332 -6.3103 -6.3103 -6.2675 -6.2675 2.4860 2.4860 2.5890 2.5890 2.6180 2.6180 9.9429 9.9429 10.9992 10.9992 11.4552 11.4552 11.9145 11.9145 k = 0.4018 0.5000 0.4018 ( 7758 PWs) bands (ev): -39.1484 -39.1484 -21.3182 -21.3182 -8.2309 -8.2309 -6.3121 -6.3121 -6.2606 -6.2606 2.4910 2.4910 2.6155 2.6155 2.6473 2.6473 9.9721 9.9721 10.8692 10.8692 11.3160 11.3160 11.8444 11.8444 k = 0.3929 0.5000 0.3929 ( 7766 PWs) bands (ev): -39.1484 -39.1484 -21.3198 -21.3198 -8.2284 -8.2284 -6.3139 -6.3139 -6.2530 -6.2530 2.4966 2.4966 2.6445 2.6445 2.6782 2.6782 10.0003 10.0003 10.7379 10.7379 11.1788 11.1788 11.7802 11.7802 k = 0.3839 0.5000 0.3839 ( 7754 PWs) bands (ev): -39.1484 -39.1484 -21.3216 -21.3216 -8.2258 -8.2258 -6.3158 -6.3158 -6.2447 -6.2447 2.5027 2.5027 2.6758 2.6758 2.7104 2.7104 10.0262 10.0262 10.6070 10.6070 11.0440 11.0440 11.7232 11.7232 k = 0.3750 0.5000 0.3750 ( 7744 PWs) bands (ev): -39.1484 -39.1484 -21.3235 -21.3235 -8.2229 -8.2229 -6.3176 -6.3176 -6.2358 -6.2358 2.5092 2.5092 2.7096 2.7096 2.7435 2.7435 10.0476 10.0476 10.4786 10.4786 10.9116 10.9116 11.6748 11.6748 k = 0.3661 0.5000 0.3661 ( 7746 PWs) bands (ev): -39.1485 -39.1485 -21.3255 -21.3255 -8.2199 -8.2199 -6.3195 -6.3195 -6.2263 -6.2263 2.5163 2.5163 2.7459 2.7459 2.7771 2.7771 10.0614 10.0614 10.3557 10.3557 10.7818 10.7818 11.6368 11.6368 k = 0.3571 0.5000 0.3571 ( 7746 PWs) bands (ev): -39.1485 -39.1485 -21.3276 -21.3276 -8.2167 -8.2167 -6.3214 -6.3214 -6.2161 -6.2161 2.5239 2.5239 2.7844 2.7844 2.8108 2.8108 10.0603 10.0603 10.2450 10.2450 10.6547 10.6547 11.6106 11.6106 k = 0.3482 0.5000 0.3482 ( 7766 PWs) bands (ev): -39.1485 -39.1485 -21.3299 -21.3299 -8.2134 -8.2134 -6.3232 -6.3232 -6.2053 -6.2053 2.5320 2.5320 2.8252 2.8252 2.8443 2.8443 10.0253 10.0253 10.1652 10.1652 10.5306 10.5306 11.5978 11.5978 k = 0.3393 0.5000 0.3393 ( 7762 PWs) bands (ev): -39.1485 -39.1485 -21.3322 -21.3322 -8.2099 -8.2099 -6.3249 -6.3249 -6.1939 -6.1939 2.5405 2.5405 2.8676 2.8676 2.8777 2.8777 9.9458 9.9458 10.1263 10.1263 10.4099 10.4099 11.5994 11.5994 k = 0.3304 0.5000 0.3304 ( 7766 PWs) bands (ev): -39.1485 -39.1485 -21.3345 -21.3345 -8.2063 -8.2063 -6.3264 -6.3264 -6.1820 -6.1820 2.5496 2.5496 2.9052 2.9052 2.9168 2.9168 9.8506 9.8506 10.0987 10.0987 10.2940 10.2940 11.6160 11.6160 k = 0.3214 0.5000 0.3214 ( 7766 PWs) bands (ev): -39.1485 -39.1485 -21.3370 -21.3370 -8.2027 -8.2027 -6.3279 -6.3279 -6.1694 -6.1694 2.5592 2.5592 2.9353 2.9353 2.9639 2.9639 9.7565 9.7565 10.0625 10.0625 10.1869 10.1869 11.6474 11.6474 k = 0.3125 0.5000 0.3125 ( 7762 PWs) bands (ev): -39.1486 -39.1486 -21.3395 -21.3395 -8.1989 -8.1989 -6.3292 -6.3292 -6.1564 -6.1564 2.5692 2.5692 2.9622 2.9622 3.0141 3.0141 9.6685 9.6685 10.0019 10.0019 10.1008 10.1008 11.6931 11.6931 k = 0.3036 0.5000 0.3036 ( 7762 PWs) bands (ev): -39.1486 -39.1486 -21.3421 -21.3421 -8.1950 -8.1950 -6.3303 -6.3303 -6.1428 -6.1428 2.5796 2.5796 2.9861 2.9861 3.0666 3.0666 9.5886 9.5886 9.9121 9.9121 10.0406 10.0406 11.7520 11.7520 k = 0.2946 0.5000 0.2946 ( 7754 PWs) bands (ev): -39.1486 -39.1486 -21.3448 -21.3448 -8.1911 -8.1911 -6.3313 -6.3313 -6.1287 -6.1287 2.5905 2.5905 3.0066 3.0066 3.1214 3.1214 9.5175 9.5175 9.8114 9.8114 9.9889 9.9889 11.8229 11.8229 k = 0.2857 0.5000 0.2857 ( 7762 PWs) bands (ev): -39.1486 -39.1486 -21.3475 -21.3475 -8.1871 -8.1871 -6.3320 -6.3320 -6.1141 -6.1141 2.6018 2.6018 3.0233 3.0233 3.1784 3.1784 9.4555 9.4555 9.7105 9.7105 9.9369 9.9369 11.9043 11.9043 k = 0.2768 0.5000 0.2768 ( 7758 PWs) bands (ev): -39.1486 -39.1486 -21.3502 -21.3502 -8.1831 -8.1831 -6.3324 -6.3324 -6.0991 -6.0991 2.6134 2.6134 3.0358 3.0358 3.2375 3.2375 9.4014 9.4014 9.6140 9.6140 9.8829 9.8829 11.9942 11.9942 k = 0.2679 0.5000 0.2679 ( 7758 PWs) bands (ev): -39.1486 -39.1486 -21.3530 -21.3530 -8.1791 -8.1791 -6.3327 -6.3327 -6.0837 -6.0837 2.6253 2.6253 3.0437 3.0437 3.2988 3.2988 9.3516 9.3516 9.5270 9.5270 9.8269 9.8269 12.0169 12.0169 k = 0.2589 0.5000 0.2589 ( 7768 PWs) bands (ev): -39.1487 -39.1487 -21.3558 -21.3558 -8.1751 -8.1751 -6.3326 -6.3326 -6.0679 -6.0679 2.6376 2.6376 3.0469 3.0469 3.3620 3.3620 9.2976 9.2976 9.4588 9.4588 9.7694 9.7694 11.8856 11.8856 k = 0.2500 0.5000 0.2500 ( 7740 PWs) bands (ev): -39.1487 -39.1487 -21.3586 -21.3586 -8.1711 -8.1711 -6.3323 -6.3323 -6.0518 -6.0518 2.6500 2.6500 3.0452 3.0452 3.4273 3.4273 9.2300 9.2300 9.4191 9.4191 9.7111 9.7111 11.7484 11.7484 k = 0.2411 0.5000 0.2411 ( 7760 PWs) bands (ev): -39.1487 -39.1487 -21.3614 -21.3614 -8.1671 -8.1671 -6.3318 -6.3318 -6.0354 -6.0354 2.6626 2.6626 3.0387 3.0387 3.4944 3.4944 9.1506 9.1506 9.4065 9.4065 9.6526 9.6526 11.6085 11.6085 k = 0.2321 0.5000 0.2321 ( 7758 PWs) bands (ev): -39.1487 -39.1487 -21.3642 -21.3642 -8.1631 -8.1631 -6.3309 -6.3309 -6.0188 -6.0188 2.6753 2.6753 3.0273 3.0273 3.5633 3.5633 9.0661 9.0661 9.4135 9.4135 9.5951 9.5951 11.4665 11.4665 k = 0.2232 0.5000 0.2232 ( 7750 PWs) bands (ev): -39.1487 -39.1487 -21.3670 -21.3670 -8.1592 -8.1592 -6.3298 -6.3298 -6.0020 -6.0020 2.6879 2.6879 3.0113 3.0113 3.6340 3.6340 8.9807 8.9807 9.4331 9.4331 9.5419 9.5419 11.3229 11.3229 k = 0.2143 0.5000 0.2143 ( 7746 PWs) bands (ev): -39.1488 -39.1488 -21.3697 -21.3697 -8.1554 -8.1554 -6.3285 -6.3285 -5.9851 -5.9851 2.7003 2.7003 2.9911 2.9911 3.7063 3.7063 8.8963 8.8963 9.4412 9.4412 9.5154 9.5154 11.1782 11.1782 k = 0.2054 0.5000 0.2054 ( 7754 PWs) bands (ev): -39.1488 -39.1488 -21.3725 -21.3725 -8.1517 -8.1517 -6.3269 -6.3269 -5.9680 -5.9680 2.7122 2.7122 2.9672 2.9672 3.7801 3.7801 8.8138 8.8138 9.4022 9.4022 9.5505 9.5505 11.0327 11.0327 k = 0.1964 0.5000 0.1964 ( 7754 PWs) bands (ev): -39.1488 -39.1488 -21.3751 -21.3751 -8.1481 -8.1481 -6.3250 -6.3250 -5.9510 -5.9510 2.7231 2.7231 2.9405 2.9405 3.8554 3.8554 8.7336 8.7336 9.3497 9.3497 9.6130 9.6130 10.8870 10.8870 k = 0.1875 0.5000 0.1875 ( 7742 PWs) bands (ev): -39.1488 -39.1488 -21.3778 -21.3778 -8.1445 -8.1445 -6.3229 -6.3229 -5.9340 -5.9340 2.7323 2.7323 2.9120 2.9120 3.9318 3.9318 8.6561 8.6561 9.2958 9.2958 9.6901 9.6901 10.7414 10.7414 k = 0.1786 0.5000 0.1786 ( 7762 PWs) bands (ev): -39.1488 -39.1488 -21.3804 -21.3804 -8.1411 -8.1411 -6.3207 -6.3207 -5.9171 -5.9171 2.7379 2.7379 2.8840 2.8840 4.0094 4.0094 8.5815 8.5815 9.2427 9.2427 9.7796 9.7796 10.5963 10.5963 k = 0.1696 0.5000 0.1696 ( 7746 PWs) bands (ev): -39.1488 -39.1488 -21.3829 -21.3829 -8.1379 -8.1379 -6.3182 -6.3182 -5.9004 -5.9004 2.7368 2.7368 2.8603 2.8603 4.0879 4.0879 8.5099 8.5099 9.1909 9.1909 9.8802 9.8802 10.4523 10.4523 k = 0.1607 0.5000 0.1607 ( 7750 PWs) bands (ev): -39.1489 -39.1489 -21.3853 -21.3853 -8.1348 -8.1348 -6.3156 -6.3156 -5.8839 -5.8839 2.7244 2.7244 2.8458 2.8458 4.1671 4.1671 8.4414 8.4414 9.1407 9.1407 9.9910 9.9910 10.3097 10.3097 k = 0.1518 0.5000 0.1518 ( 7758 PWs) bands (ev): -39.1489 -39.1489 -21.3877 -21.3877 -8.1318 -8.1318 -6.3129 -6.3129 -5.8677 -5.8677 2.6997 2.6997 2.8421 2.8421 4.2467 4.2467 8.3762 8.3762 9.0924 9.0924 10.1114 10.1114 10.1690 10.1690 k = 0.1429 0.5000 0.1429 ( 7750 PWs) bands (ev): -39.1489 -39.1489 -21.3899 -21.3899 -8.1289 -8.1289 -6.3100 -6.3100 -5.8519 -5.8519 2.6666 2.6666 2.8457 2.8457 4.3266 4.3266 8.3142 8.3142 9.0461 9.0461 10.0306 10.0306 10.2407 10.2407 k = 0.1339 0.5000 0.1339 ( 7750 PWs) bands (ev): -39.1489 -39.1489 -21.3921 -21.3921 -8.1263 -8.1263 -6.3071 -6.3071 -5.8366 -5.8366 2.6292 2.6292 2.8529 2.8529 4.4063 4.4063 8.2557 8.2557 9.0020 9.0020 9.8951 9.8951 10.3778 10.3778 k = 0.1250 0.5000 0.1250 ( 7732 PWs) bands (ev): -39.1489 -39.1489 -21.3941 -21.3941 -8.1238 -8.1238 -6.3042 -6.3042 -5.8218 -5.8218 2.5900 2.5900 2.8618 2.8618 4.4856 4.4856 8.2005 8.2005 8.9602 8.9602 9.7630 9.7630 10.5221 10.5221 k = 0.1161 0.5000 0.1161 ( 7748 PWs) bands (ev): -39.1489 -39.1489 -21.3961 -21.3961 -8.1214 -8.1214 -6.3013 -6.3013 -5.8077 -5.8077 2.5504 2.5504 2.8713 2.8713 4.5640 4.5640 8.1489 8.1489 8.9208 8.9208 9.6348 9.6348 10.6727 10.6727 k = 0.1071 0.5000 0.1071 ( 7752 PWs) bands (ev): -39.1490 -39.1490 -21.3979 -21.3979 -8.1193 -8.1193 -6.2984 -6.2984 -5.7942 -5.7942 2.5114 2.5114 2.8810 2.8810 4.6411 4.6411 8.1009 8.1009 8.8839 8.8839 9.5112 9.5112 10.8286 10.8286 k = 0.0982 0.5000 0.0982 ( 7756 PWs) bands (ev): -39.1490 -39.1490 -21.3996 -21.3996 -8.1173 -8.1173 -6.2956 -6.2956 -5.7814 -5.7814 2.4736 2.4736 2.8904 2.8904 4.7163 4.7163 8.0565 8.0565 8.8495 8.8495 9.3928 9.3928 10.9887 10.9887 k = 0.0893 0.5000 0.0893 ( 7760 PWs) bands (ev): -39.1490 -39.1490 -21.4012 -21.4012 -8.1155 -8.1155 -6.2929 -6.2929 -5.7695 -5.7695 2.4375 2.4375 2.8995 2.8995 4.7891 4.7891 8.0158 8.0158 8.8178 8.8178 9.2803 9.2803 11.1516 11.1516 k = 0.0804 0.5000 0.0804 ( 7752 PWs) bands (ev): -39.1490 -39.1490 -21.4027 -21.4027 -8.1138 -8.1138 -6.2904 -6.2904 -5.7585 -5.7585 2.4037 2.4037 2.9080 2.9080 4.8587 4.8587 7.9788 7.9788 8.7889 8.7889 9.1744 9.1744 11.3158 11.3158 k = 0.0714 0.5000 0.0714 ( 7758 PWs) bands (ev): -39.1490 -39.1490 -21.4040 -21.4040 -8.1123 -8.1123 -6.2880 -6.2880 -5.7485 -5.7485 2.3724 2.3724 2.9159 2.9159 4.9244 4.9244 7.9456 7.9456 8.7627 8.7627 9.0762 9.0762 11.4792 11.4792 k = 0.0625 0.5000 0.0625 ( 7762 PWs) bands (ev): -39.1490 -39.1490 -21.4051 -21.4051 -8.1110 -8.1110 -6.2858 -6.2858 -5.7394 -5.7394 2.3441 2.3441 2.9230 2.9230 4.9855 4.9855 7.9162 7.9162 8.7393 8.7393 8.9864 8.9864 11.6392 11.6392 k = 0.0536 0.5000 0.0536 ( 7754 PWs) bands (ev): -39.1490 -39.1490 -21.4062 -21.4062 -8.1099 -8.1099 -6.2839 -6.2839 -5.7315 -5.7315 2.3190 2.3190 2.9293 2.9293 5.0410 5.0410 7.8906 7.8906 8.7186 8.7186 8.9061 8.9061 11.7922 11.7922 k = 0.0446 0.5000 0.0446 ( 7758 PWs) bands (ev): -39.1490 -39.1490 -21.4070 -21.4070 -8.1090 -8.1090 -6.2822 -6.2822 -5.7247 -5.7247 2.2974 2.2974 2.9347 2.9347 5.0901 5.0901 7.8689 7.8689 8.7007 8.7007 8.8363 8.8363 11.9331 11.9331 k = 0.0357 0.5000 0.0357 ( 7760 PWs) bands (ev): -39.1490 -39.1490 -21.4077 -21.4077 -8.1082 -8.1082 -6.2808 -6.2808 -5.7190 -5.7190 2.2794 2.2794 2.9393 2.9393 5.1318 5.1318 7.8512 7.8512 8.6852 8.6852 8.7784 8.7784 12.0552 12.0552 k = 0.0268 0.5000 0.0268 ( 7764 PWs) bands (ev): -39.1490 -39.1490 -21.4083 -21.4083 -8.1076 -8.1076 -6.2796 -6.2796 -5.7146 -5.7146 2.2652 2.2652 2.9428 2.9428 5.1653 5.1653 7.8373 7.8373 8.6715 8.6715 8.7339 8.7339 12.1502 12.1502 k = 0.0179 0.5000 0.0179 ( 7756 PWs) bands (ev): -39.1490 -39.1490 -21.4087 -21.4087 -8.1072 -8.1072 -6.2788 -6.2788 -5.7114 -5.7114 2.2550 2.2550 2.9454 2.9454 5.1898 5.1898 7.8274 7.8274 8.6589 8.6589 8.7042 8.7042 12.2126 12.2126 k = 0.0089 0.5000 0.0089 ( 7752 PWs) bands (ev): -39.1490 -39.1490 -21.4089 -21.4089 -8.1069 -8.1069 -6.2783 -6.2783 -5.7095 -5.7095 2.2489 2.2489 2.9469 2.9469 5.2048 5.2048 7.8214 7.8214 8.6487 8.6487 8.6889 8.6889 12.2448 12.2448 k = 0.0000 0.5000-0.0000 ( 7752 PWs) bands (ev): -39.1490 -39.1490 -21.4090 -21.4090 -8.1068 -8.1068 -6.2782 -6.2782 -5.7089 -5.7089 2.2468 2.2468 2.9474 2.9474 5.2098 5.2098 7.8195 7.8195 8.6445 8.6445 8.6844 8.6844 12.2544 12.2544 k = 0.5000 0.5000-0.0000 ( 7788 PWs) bands (ev): -39.1487 -39.1487 -21.3576 -21.3576 -8.2066 -8.2066 -6.4874 -6.4874 -5.8749 -5.8749 2.3793 2.3793 3.6262 3.6262 3.7970 3.7970 7.4681 7.4681 9.7574 9.7574 9.8128 9.8128 12.3590 12.3590 k = 0.5000 0.5000 0.0125 ( 7780 PWs) bands (ev): -39.1487 -39.1487 -21.3575 -21.3575 -8.2066 -8.2066 -6.4871 -6.4871 -5.8757 -5.8757 2.3795 2.3795 3.6240 3.6240 3.7944 3.7944 7.4725 7.4725 9.7606 9.7606 9.8165 9.8165 12.3265 12.3265 k = 0.5000 0.5000 0.0250 ( 7756 PWs) bands (ev): -39.1487 -39.1487 -21.3573 -21.3573 -8.2067 -8.2067 -6.4863 -6.4863 -5.8780 -5.8780 2.3798 2.3798 3.6173 3.6173 3.7867 3.7867 7.4857 7.4857 9.7702 9.7702 9.8276 9.8276 12.2498 12.2498 k = 0.5000 0.5000 0.0375 ( 7756 PWs) bands (ev): -39.1487 -39.1487 -21.3569 -21.3569 -8.2067 -8.2067 -6.4849 -6.4849 -5.8820 -5.8820 2.3804 2.3804 3.6064 3.6064 3.7740 3.7740 7.5077 7.5077 9.7861 9.7861 9.8459 9.8459 12.1543 12.1543 k = 0.5000 0.5000 0.0500 ( 7756 PWs) bands (ev): -39.1487 -39.1487 -21.3564 -21.3564 -8.2068 -8.2068 -6.4830 -6.4830 -5.8874 -5.8874 2.3813 2.3813 3.5912 3.5912 3.7564 3.7564 7.5383 7.5383 9.8081 9.8081 9.8715 9.8715 12.0513 12.0513 k = 0.5000 0.5000 0.0625 ( 7772 PWs) bands (ev): -39.1487 -39.1487 -21.3557 -21.3557 -8.2069 -8.2069 -6.4806 -6.4806 -5.8943 -5.8943 2.3824 2.3824 3.5720 3.5720 3.7341 3.7341 7.5777 7.5777 9.8362 9.8362 9.9039 9.9039 11.9452 11.9452 k = 0.5000 0.5000 0.0750 ( 7764 PWs) bands (ev): -39.1487 -39.1487 -21.3550 -21.3550 -8.2071 -8.2071 -6.4777 -6.4777 -5.9026 -5.9026 2.3837 2.3837 3.5489 3.5489 3.7074 3.7074 7.6255 7.6255 9.8700 9.8700 9.9430 9.9430 11.8380 11.8380 k = 0.5000 0.5000 0.0875 ( 7764 PWs) bands (ev): -39.1487 -39.1487 -21.3540 -21.3540 -8.2073 -8.2073 -6.4742 -6.4742 -5.9123 -5.9123 2.3853 2.3853 3.5223 3.5223 3.6766 3.6766 7.6818 7.6818 9.9094 9.9094 9.9884 9.9884 11.7310 11.7310 k = 0.5000 0.5000 0.1000 ( 7760 PWs) bands (ev): -39.1487 -39.1487 -21.3530 -21.3530 -8.2075 -8.2075 -6.4703 -6.4703 -5.9231 -5.9231 2.3871 2.3871 3.4923 3.4923 3.6419 3.6419 7.7464 7.7464 9.9541 9.9541 10.0399 10.0399 11.6249 11.6249 k = 0.5000 0.5000 0.1125 ( 7760 PWs) bands (ev): -39.1486 -39.1486 -21.3518 -21.3518 -8.2078 -8.2078 -6.4660 -6.4660 -5.9351 -5.9351 2.3890 2.3890 3.4593 3.4593 3.6039 3.6039 7.8192 7.8192 10.0038 10.0038 10.0970 10.0970 11.5202 11.5202 k = 0.5000 0.5000 0.1250 ( 7768 PWs) bands (ev): -39.1486 -39.1486 -21.3505 -21.3505 -8.2082 -8.2082 -6.4612 -6.4612 -5.9482 -5.9482 2.3912 2.3912 3.4236 3.4236 3.5627 3.5627 7.9000 7.9000 10.0581 10.0581 10.1594 10.1594 11.4172 11.4172 k = 0.5000 0.5000 0.1375 ( 7768 PWs) bands (ev): -39.1486 -39.1486 -21.3492 -21.3492 -8.2087 -8.2087 -6.4560 -6.4560 -5.9622 -5.9622 2.3935 2.3935 3.3855 3.3855 3.5189 3.5189 7.9886 7.9886 10.1168 10.1168 10.2267 10.2267 11.3162 11.3162 k = 0.5000 0.5000 0.1500 ( 7756 PWs) bands (ev): -39.1486 -39.1486 -21.3477 -21.3477 -8.2092 -8.2092 -6.4504 -6.4504 -5.9769 -5.9769 2.3961 2.3961 3.3453 3.3453 3.4728 3.4728 8.0849 8.0849 10.1796 10.1796 10.2985 10.2985 11.2175 11.2175 k = 0.5000 0.5000 0.1625 ( 7772 PWs) bands (ev): -39.1486 -39.1486 -21.3461 -21.3461 -8.2098 -8.2098 -6.4445 -6.4445 -5.9924 -5.9924 2.3987 2.3987 3.3034 3.3034 3.4247 3.4247 8.1886 8.1886 10.2460 10.2460 10.3744 10.3744 11.1212 11.1212 k = 0.5000 0.5000 0.1750 ( 7772 PWs) bands (ev): -39.1486 -39.1486 -21.3444 -21.3444 -8.2106 -8.2106 -6.4383 -6.4383 -6.0084 -6.0084 2.4016 2.4016 3.2600 3.2600 3.3751 3.3751 8.2995 8.2995 10.3158 10.3158 10.4539 10.4539 11.0276 11.0276 k = 0.5000 0.5000 0.1875 ( 7752 PWs) bands (ev): -39.1486 -39.1486 -21.3427 -21.3427 -8.2114 -8.2114 -6.4318 -6.4318 -6.0249 -6.0249 2.4045 2.4045 3.2156 3.2156 3.3243 3.3243 8.4174 8.4174 10.3886 10.3886 10.5368 10.5368 10.9367 10.9367 k = 0.5000 0.5000 0.2000 ( 7760 PWs) bands (ev): -39.1486 -39.1486 -21.3409 -21.3409 -8.2123 -8.2123 -6.4251 -6.4251 -6.0417 -6.0417 2.4075 2.4075 3.1705 3.1705 3.2728 3.2728 8.5420 8.5420 10.4642 10.4642 10.6226 10.6226 10.8487 10.8487 k = 0.5000 0.5000 0.2125 ( 7752 PWs) bands (ev): -39.1486 -39.1486 -21.3391 -21.3391 -8.2134 -8.2134 -6.4181 -6.4181 -6.0586 -6.0586 2.4107 2.4107 3.1248 3.1248 3.2207 3.2207 8.6731 8.6731 10.5421 10.5421 10.7107 10.7107 10.7640 10.7640 k = 0.5000 0.5000 0.2250 ( 7752 PWs) bands (ev): -39.1485 -39.1485 -21.3373 -21.3373 -8.2146 -8.2146 -6.4110 -6.4110 -6.0757 -6.0757 2.4139 2.4139 3.0790 3.0790 3.1686 3.1686 8.8104 8.8104 10.6222 10.6222 10.6813 10.6813 10.8020 10.8020 k = 0.5000 0.5000 0.2375 ( 7748 PWs) bands (ev): -39.1485 -39.1485 -21.3354 -21.3354 -8.2158 -8.2158 -6.4038 -6.4038 -6.0926 -6.0926 2.4171 2.4171 3.0334 3.0334 3.1166 3.1166 8.9536 8.9536 10.6026 10.6026 10.7042 10.7042 10.8945 10.8945 k = 0.5000 0.5000 0.2500 ( 7760 PWs) bands (ev): -39.1485 -39.1485 -21.3335 -21.3335 -8.2172 -8.2172 -6.3965 -6.3965 -6.1095 -6.1095 2.4204 2.4204 2.9881 2.9881 3.0651 3.0651 9.1023 9.1023 10.5271 10.5271 10.7877 10.7877 10.9887 10.9887 k = 0.5000 0.5000 0.2625 ( 7756 PWs) bands (ev): -39.1485 -39.1485 -21.3316 -21.3316 -8.2187 -8.2187 -6.3892 -6.3892 -6.1260 -6.1260 2.4237 2.4237 2.9434 2.9434 3.0144 3.0144 9.2563 9.2563 10.4548 10.4548 10.8726 10.8726 11.0841 11.0841 k = 0.5000 0.5000 0.2750 ( 7764 PWs) bands (ev): -39.1485 -39.1485 -21.3297 -21.3297 -8.2203 -8.2203 -6.3818 -6.3818 -6.1422 -6.1422 2.4269 2.4269 2.8997 2.8997 2.9648 2.9648 9.4152 9.4152 10.3859 10.3859 10.9586 10.9586 11.1806 11.1806 k = 0.5000 0.5000 0.2875 ( 7756 PWs) bands (ev): -39.1485 -39.1485 -21.3278 -21.3278 -8.2220 -8.2220 -6.3746 -6.3746 -6.1579 -6.1579 2.4302 2.4302 2.8571 2.8571 2.9165 2.9165 9.5784 9.5784 10.3204 10.3204 11.0454 11.0454 11.2778 11.2778 k = 0.5000 0.5000 0.3000 ( 7764 PWs) bands (ev): -39.1485 -39.1485 -21.3260 -21.3260 -8.2237 -8.2237 -6.3674 -6.3674 -6.1731 -6.1731 2.4334 2.4334 2.8158 2.8158 2.8696 2.8696 9.7456 9.7456 10.2584 10.2584 11.1329 11.1329 11.3753 11.3753 k = 0.5000 0.5000 0.3125 ( 7764 PWs) bands (ev): -39.1485 -39.1485 -21.3242 -21.3242 -8.2255 -8.2255 -6.3605 -6.3605 -6.1877 -6.1877 2.4365 2.4365 2.7760 2.7760 2.8246 2.8246 9.9162 9.9162 10.2000 10.2000 11.2209 11.2209 11.4730 11.4730 k = 0.5000 0.5000 0.3250 ( 7756 PWs) bands (ev): -39.1484 -39.1484 -21.3225 -21.3225 -8.2274 -8.2274 -6.3537 -6.3537 -6.2016 -6.2016 2.4395 2.4395 2.7379 2.7379 2.7815 2.7815 10.0896 10.0896 10.1451 10.1451 11.3092 11.3092 11.5704 11.5704 k = 0.5000 0.5000 0.3375 ( 7756 PWs) bands (ev): -39.1484 -39.1484 -21.3208 -21.3208 -8.2292 -8.2292 -6.3471 -6.3471 -6.2147 -6.2147 2.4424 2.4424 2.7018 2.7018 2.7406 2.7406 10.0938 10.0938 10.2649 10.2649 11.3978 11.3978 11.6673 11.6673 k = 0.5000 0.5000 0.3500 ( 7740 PWs) bands (ev): -39.1484 -39.1484 -21.3192 -21.3192 -8.2310 -8.2310 -6.3408 -6.3408 -6.2270 -6.2270 2.4452 2.4452 2.6676 2.6676 2.7020 2.7020 10.0461 10.0461 10.4412 10.4412 11.4867 11.4867 11.7632 11.7632 k = 0.5000 0.5000 0.3625 ( 7740 PWs) bands (ev): -39.1484 -39.1484 -21.3177 -21.3177 -8.2329 -8.2329 -6.3349 -6.3349 -6.2385 -6.2385 2.4478 2.4478 2.6357 2.6357 2.6659 2.6659 10.0022 10.0022 10.6173 10.6173 11.5759 11.5759 11.8578 11.8578 k = 0.5000 0.5000 0.3750 ( 7748 PWs) bands (ev): -39.1484 -39.1484 -21.3163 -21.3163 -8.2346 -8.2346 -6.3293 -6.3293 -6.2491 -6.2491 2.4503 2.4503 2.6061 2.6061 2.6325 2.6325 9.9619 9.9619 10.7916 10.7916 11.6657 11.6657 11.9505 11.9505 k = 0.5000 0.5000 0.3875 ( 7756 PWs) bands (ev): -39.1484 -39.1484 -21.3150 -21.3150 -8.2363 -8.2363 -6.3242 -6.3242 -6.2588 -6.2588 2.4525 2.4525 2.5790 2.5790 2.6019 2.6019 9.9255 9.9255 10.9619 10.9619 11.7567 11.7567 12.0407 12.0407 k = 0.5000 0.5000 0.4000 ( 7748 PWs) bands (ev): -39.1484 -39.1484 -21.3138 -21.3138 -8.2379 -8.2379 -6.3194 -6.3194 -6.2675 -6.2675 2.4546 2.4546 2.5544 2.5544 2.5741 2.5741 9.8927 9.8927 11.1256 11.1256 11.8497 11.8497 12.1278 12.1278 k = 0.5000 0.5000 0.4125 ( 7732 PWs) bands (ev): -39.1484 -39.1484 -21.3127 -21.3127 -8.2393 -8.2393 -6.3152 -6.3152 -6.2752 -6.2752 2.4564 2.4564 2.5325 2.5325 2.5494 2.5494 9.8638 9.8638 11.2790 11.2790 11.9462 11.9462 12.2107 12.2107 k = 0.5000 0.5000 0.4250 ( 7724 PWs) bands (ev): -39.1483 -39.1483 -21.3118 -21.3118 -8.2406 -8.2406 -6.3114 -6.3114 -6.2820 -6.2820 2.4580 2.4580 2.5134 2.5134 2.5279 2.5279 9.8387 9.8387 11.4178 11.4178 12.0472 12.0472 12.2884 12.2884 k = 0.5000 0.5000 0.4375 ( 7724 PWs) bands (ev): -39.1483 -39.1483 -21.3110 -21.3110 -8.2418 -8.2418 -6.3082 -6.3082 -6.2877 -6.2877 2.4592 2.4592 2.4970 2.4970 2.5096 2.5096 9.8174 9.8174 11.5380 11.5380 12.1532 12.1532 12.3594 12.3594 k = 0.5000 0.5000 0.4500 ( 7724 PWs) bands (ev): -39.1483 -39.1483 -21.3103 -21.3103 -8.2428 -8.2428 -6.3056 -6.3056 -6.2924 -6.2924 2.4602 2.4602 2.4836 2.4836 2.4946 2.4946 9.8000 9.8000 11.6364 11.6364 12.2619 12.2619 12.4221 12.4221 k = 0.5000 0.5000 0.4625 ( 7724 PWs) bands (ev): -39.1483 -39.1483 -21.3098 -21.3098 -8.2435 -8.2435 -6.3035 -6.3035 -6.2960 -6.2960 2.4607 2.4607 2.4731 2.4731 2.4832 2.4832 9.7864 9.7864 11.7120 11.7120 12.3673 12.3673 12.4743 12.4743 k = 0.5000 0.5000 0.4750 ( 7724 PWs) bands (ev): -39.1483 -39.1483 -21.3094 -21.3094 -8.2441 -8.2441 -6.3020 -6.3020 -6.2986 -6.2986 2.4605 2.4605 2.4655 2.4655 2.4754 2.4754 9.7767 9.7767 11.7650 11.7650 12.4591 12.4591 12.5138 12.5138 k = 0.5000 0.5000 0.4875 ( 7724 PWs) bands (ev): -39.1483 -39.1483 -21.3092 -21.3092 -8.2444 -8.2444 -6.3010 -6.3010 -6.3002 -6.3002 2.4599 2.4599 2.4610 2.4610 2.4714 2.4714 9.7709 9.7709 11.7964 11.7964 12.5236 12.5236 12.5386 12.5386 k = 0.5000 0.5000 0.5000 ( 7784 PWs) bands (ev): -39.1484 -39.1484 -21.3091 -21.3091 -8.2445 -8.2445 -6.3007 -6.3007 -6.3007 -6.3007 2.4595 2.4595 2.4595 2.4595 2.4702 2.4702 9.7690 9.7690 11.8067 11.8067 12.5470 12.5470 12.5470 12.5470 Writing output data file BaLiH3.save init_run : 0.22s CPU 0.32s WALL ( 1 calls) electrons : 72.54s CPU 73.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 72.54s CPU 73.57s 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 : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 306 calls) cegterg : 65.61s CPU 66.28s WALL ( 321 calls) Called by sum_band: Called by *egterg: h_psi : 47.68s CPU 48.31s WALL ( 5603 calls) s_psi : 0.99s CPU 0.99s WALL ( 5603 calls) g_psi : 0.23s CPU 0.18s WALL ( 4976 calls) cdiaghg : 15.07s CPU 15.34s WALL ( 5282 calls) cegterg:over : 2.18s CPU 2.17s WALL ( 4976 calls) cegterg:upda : 2.54s CPU 2.43s WALL ( 4976 calls) cegterg:last : 1.18s CPU 1.15s WALL ( 990 calls) cdiaghg:chol : 1.08s CPU 0.92s WALL ( 5282 calls) cdiaghg:inve : 0.27s CPU 0.28s WALL ( 5282 calls) cdiaghg:para : 1.02s CPU 1.00s WALL ( 10564 calls) Called by h_psi: h_psi:vloc : 45.10s CPU 45.83s WALL ( 5603 calls) h_psi:vnl : 2.43s CPU 2.36s WALL ( 5603 calls) add_vuspsi : 1.18s CPU 1.15s WALL ( 5603 calls) General routines calbec : 1.24s CPU 1.19s WALL ( 5603 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 42.84s CPU 43.69s WALL ( 315288 calls) davcio : 0.12s CPU 0.18s WALL ( 612 calls) Parallel routines fft_scatter : 15.20s CPU 15.34s WALL ( 315303 calls) PWSCF : 1m23.72s CPU 1m33.60s WALL This run was terminated on: 14: 9:59 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=