Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:50:30 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: ./BaLiF3.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 1681 1681 257 Max 54 54 16 1684 1684 261 Sum 1877 1877 545 60557 60557 9315 bravais-lattice index = 14 lattice parameter (alat) = 7.5438 a.u. unit-cell volume = 429.3071 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 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)= 7.543786 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) F 7.00 18.99840 F( 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= 307 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144927 0.0144927), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028985 0.2028985), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913043 0.3913043), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855072 0.4855072), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144928 0.0144928), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028986 0.2028986), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855073 0.4855073), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 Dense grid: 60557 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 440, 42) NL pseudopotentials 0.31 Mb ( 220, 91) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1684) G-vector shells 0.00 Mb ( 369) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 440, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.12 Mb ( 91, 2, 42) The potential is recalculated from file : ./BaLiF3.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.3 secs Computing kpt #: 6 total cpu time spent up to now is 4.8 secs Computing kpt #: 7 total cpu time spent up to now is 5.2 secs Computing kpt #: 8 total cpu time spent up to now is 5.6 secs Computing kpt #: 9 total cpu time spent up to now is 6.1 secs Computing kpt #: 10 total cpu time spent up to now is 6.5 secs Computing kpt #: 11 total cpu time spent up to now is 6.9 secs Computing kpt #: 12 total cpu time spent up to now is 7.4 secs Computing kpt #: 13 total cpu time spent up to now is 7.8 secs Computing kpt #: 14 total cpu time spent up to now is 8.2 secs Computing kpt #: 15 total cpu time spent up to now is 8.7 secs Computing kpt #: 16 total cpu time spent up to now is 9.1 secs Computing kpt #: 17 total cpu time spent up to now is 9.6 secs Computing kpt #: 18 total cpu time spent up to now is 10.0 secs Computing kpt #: 19 total cpu time spent up to now is 10.4 secs Computing kpt #: 20 total cpu time spent up to now is 10.8 secs Computing kpt #: 21 total cpu time spent up to now is 11.3 secs Computing kpt #: 22 total cpu time spent up to now is 11.7 secs Computing kpt #: 23 total cpu time spent up to now is 12.2 secs Computing kpt #: 24 total cpu time spent up to now is 12.6 secs Computing kpt #: 25 total cpu time spent up to now is 13.0 secs Computing kpt #: 26 total cpu time spent up to now is 13.5 secs Computing kpt #: 27 total cpu time spent up to now is 13.9 secs Computing kpt #: 28 total cpu time spent up to now is 14.3 secs Computing kpt #: 29 total cpu time spent up to now is 14.8 secs Computing kpt #: 30 total cpu time spent up to now is 15.2 secs Computing kpt #: 31 total cpu time spent up to now is 15.6 secs Computing kpt #: 32 total cpu time spent up to now is 16.1 secs Computing kpt #: 33 total cpu time spent up to now is 16.5 secs Computing kpt #: 34 total cpu time spent up to now is 16.9 secs Computing kpt #: 35 total cpu time spent up to now is 17.3 secs Computing kpt #: 36 total cpu time spent up to now is 17.8 secs Computing kpt #: 37 total cpu time spent up to now is 18.2 secs Computing kpt #: 38 total cpu time spent up to now is 18.6 secs Computing kpt #: 39 total cpu time spent up to now is 19.0 secs Computing kpt #: 40 total cpu time spent up to now is 19.5 secs Computing kpt #: 41 total cpu time spent up to now is 19.9 secs Computing kpt #: 42 total cpu time spent up to now is 20.3 secs Computing kpt #: 43 total cpu time spent up to now is 20.7 secs Computing kpt #: 44 total cpu time spent up to now is 21.2 secs Computing kpt #: 45 total cpu time spent up to now is 21.6 secs Computing kpt #: 46 total cpu time spent up to now is 22.2 secs Computing kpt #: 47 total cpu time spent up to now is 22.7 secs Computing kpt #: 48 total cpu time spent up to now is 23.3 secs Computing kpt #: 49 total cpu time spent up to now is 23.7 secs Computing kpt #: 50 total cpu time spent up to now is 24.2 secs Computing kpt #: 51 total cpu time spent up to now is 24.6 secs Computing kpt #: 52 total cpu time spent up to now is 25.0 secs Computing kpt #: 53 total cpu time spent up to now is 25.5 secs Computing kpt #: 54 total cpu time spent up to now is 25.9 secs Computing kpt #: 55 total cpu time spent up to now is 26.3 secs Computing kpt #: 56 total cpu time spent up to now is 26.7 secs Computing kpt #: 57 total cpu time spent up to now is 27.2 secs Computing kpt #: 58 total cpu time spent up to now is 27.6 secs Computing kpt #: 59 total cpu time spent up to now is 28.0 secs Computing kpt #: 60 total cpu time spent up to now is 28.5 secs Computing kpt #: 61 total cpu time spent up to now is 28.9 secs Computing kpt #: 62 total cpu time spent up to now is 29.3 secs Computing kpt #: 63 total cpu time spent up to now is 29.7 secs Computing kpt #: 64 total cpu time spent up to now is 30.2 secs Computing kpt #: 65 total cpu time spent up to now is 30.6 secs Computing kpt #: 66 total cpu time spent up to now is 31.0 secs Computing kpt #: 67 total cpu time spent up to now is 31.5 secs Computing kpt #: 68 total cpu time spent up to now is 31.9 secs Computing kpt #: 69 total cpu time spent up to now is 32.3 secs Computing kpt #: 70 total cpu time spent up to now is 32.8 secs Computing kpt #: 71 total cpu time spent up to now is 33.2 secs Computing kpt #: 72 total cpu time spent up to now is 33.6 secs Computing kpt #: 73 total cpu time spent up to now is 34.0 secs Computing kpt #: 74 total cpu time spent up to now is 34.4 secs Computing kpt #: 75 total cpu time spent up to now is 34.8 secs Computing kpt #: 76 total cpu time spent up to now is 35.2 secs Computing kpt #: 77 total cpu time spent up to now is 35.5 secs Computing kpt #: 78 total cpu time spent up to now is 35.9 secs Computing kpt #: 79 total cpu time spent up to now is 36.3 secs Computing kpt #: 80 total cpu time spent up to now is 36.7 secs Computing kpt #: 81 total cpu time spent up to now is 37.1 secs Computing kpt #: 82 total cpu time spent up to now is 37.4 secs Computing kpt #: 83 total cpu time spent up to now is 37.8 secs Computing kpt #: 84 total cpu time spent up to now is 38.2 secs Computing kpt #: 85 total cpu time spent up to now is 38.6 secs Computing kpt #: 86 total cpu time spent up to now is 38.9 secs Computing kpt #: 87 total cpu time spent up to now is 39.3 secs Computing kpt #: 88 total cpu time spent up to now is 39.7 secs Computing kpt #: 89 total cpu time spent up to now is 40.1 secs Computing kpt #: 90 total cpu time spent up to now is 40.5 secs Computing kpt #: 91 total cpu time spent up to now is 40.9 secs Computing kpt #: 92 total cpu time spent up to now is 41.3 secs Computing kpt #: 93 total cpu time spent up to now is 41.7 secs Computing kpt #: 94 total cpu time spent up to now is 42.1 secs Computing kpt #: 95 total cpu time spent up to now is 42.5 secs Computing kpt #: 96 total cpu time spent up to now is 42.9 secs Computing kpt #: 97 total cpu time spent up to now is 43.3 secs Computing kpt #: 98 total cpu time spent up to now is 43.8 secs Computing kpt #: 99 total cpu time spent up to now is 44.2 secs Computing kpt #: 100 total cpu time spent up to now is 44.6 secs Computing kpt #: 101 total cpu time spent up to now is 45.0 secs Computing kpt #: 102 total cpu time spent up to now is 45.5 secs Computing kpt #: 103 total cpu time spent up to now is 45.9 secs Computing kpt #: 104 total cpu time spent up to now is 46.3 secs Computing kpt #: 105 total cpu time spent up to now is 46.8 secs Computing kpt #: 106 total cpu time spent up to now is 47.2 secs Computing kpt #: 107 total cpu time spent up to now is 47.6 secs Computing kpt #: 108 total cpu time spent up to now is 48.0 secs Computing kpt #: 109 total cpu time spent up to now is 48.5 secs Computing kpt #: 110 total cpu time spent up to now is 48.9 secs Computing kpt #: 111 total cpu time spent up to now is 49.3 secs Computing kpt #: 112 total cpu time spent up to now is 49.8 secs Computing kpt #: 113 total cpu time spent up to now is 50.2 secs Computing kpt #: 114 total cpu time spent up to now is 50.6 secs Computing kpt #: 115 total cpu time spent up to now is 51.0 secs Computing kpt #: 116 total cpu time spent up to now is 51.5 secs Computing kpt #: 117 total cpu time spent up to now is 51.9 secs Computing kpt #: 118 total cpu time spent up to now is 52.3 secs Computing kpt #: 119 total cpu time spent up to now is 52.7 secs Computing kpt #: 120 total cpu time spent up to now is 53.2 secs Computing kpt #: 121 total cpu time spent up to now is 53.6 secs Computing kpt #: 122 total cpu time spent up to now is 54.0 secs Computing kpt #: 123 total cpu time spent up to now is 54.4 secs Computing kpt #: 124 total cpu time spent up to now is 54.9 secs Computing kpt #: 125 total cpu time spent up to now is 55.3 secs Computing kpt #: 126 total cpu time spent up to now is 55.7 secs Computing kpt #: 127 total cpu time spent up to now is 56.1 secs Computing kpt #: 128 total cpu time spent up to now is 56.6 secs Computing kpt #: 129 total cpu time spent up to now is 57.0 secs Computing kpt #: 130 total cpu time spent up to now is 57.4 secs Computing kpt #: 131 total cpu time spent up to now is 57.9 secs Computing kpt #: 132 total cpu time spent up to now is 58.3 secs Computing kpt #: 133 total cpu time spent up to now is 58.7 secs Computing kpt #: 134 total cpu time spent up to now is 59.2 secs Computing kpt #: 135 total cpu time spent up to now is 59.7 secs Computing kpt #: 136 total cpu time spent up to now is 60.2 secs Computing kpt #: 137 total cpu time spent up to now is 60.7 secs Computing kpt #: 138 total cpu time spent up to now is 61.1 secs Computing kpt #: 139 total cpu time spent up to now is 61.5 secs Computing kpt #: 140 total cpu time spent up to now is 61.9 secs Computing kpt #: 141 total cpu time spent up to now is 62.4 secs Computing kpt #: 142 total cpu time spent up to now is 62.9 secs Computing kpt #: 143 total cpu time spent up to now is 63.4 secs Computing kpt #: 144 total cpu time spent up to now is 63.9 secs Computing kpt #: 145 total cpu time spent up to now is 64.4 secs Computing kpt #: 146 total cpu time spent up to now is 64.8 secs Computing kpt #: 147 total cpu time spent up to now is 65.2 secs Computing kpt #: 148 total cpu time spent up to now is 65.7 secs Computing kpt #: 149 total cpu time spent up to now is 66.1 secs Computing kpt #: 150 total cpu time spent up to now is 66.6 secs Computing kpt #: 151 total cpu time spent up to now is 67.0 secs Computing kpt #: 152 total cpu time spent up to now is 67.4 secs Computing kpt #: 153 total cpu time spent up to now is 67.8 secs Computing kpt #: 154 total cpu time spent up to now is 68.3 secs Computing kpt #: 155 total cpu time spent up to now is 68.7 secs Computing kpt #: 156 total cpu time spent up to now is 69.1 secs Computing kpt #: 157 total cpu time spent up to now is 69.6 secs Computing kpt #: 158 total cpu time spent up to now is 71.3 secs Computing kpt #: 159 total cpu time spent up to now is 71.7 secs Computing kpt #: 160 total cpu time spent up to now is 72.2 secs Computing kpt #: 161 total cpu time spent up to now is 72.6 secs Computing kpt #: 162 total cpu time spent up to now is 73.0 secs Computing kpt #: 163 total cpu time spent up to now is 73.4 secs Computing kpt #: 164 total cpu time spent up to now is 73.9 secs Computing kpt #: 165 total cpu time spent up to now is 74.3 secs Computing kpt #: 166 total cpu time spent up to now is 74.7 secs Computing kpt #: 167 total cpu time spent up to now is 75.1 secs Computing kpt #: 168 total cpu time spent up to now is 75.5 secs Computing kpt #: 169 total cpu time spent up to now is 76.0 secs Computing kpt #: 170 total cpu time spent up to now is 76.4 secs Computing kpt #: 171 total cpu time spent up to now is 76.8 secs Computing kpt #: 172 total cpu time spent up to now is 77.2 secs Computing kpt #: 173 total cpu time spent up to now is 77.7 secs Computing kpt #: 174 total cpu time spent up to now is 78.1 secs Computing kpt #: 175 total cpu time spent up to now is 78.5 secs Computing kpt #: 176 total cpu time spent up to now is 78.9 secs Computing kpt #: 177 total cpu time spent up to now is 79.3 secs Computing kpt #: 178 total cpu time spent up to now is 79.7 secs Computing kpt #: 179 total cpu time spent up to now is 80.2 secs Computing kpt #: 180 total cpu time spent up to now is 80.6 secs Computing kpt #: 181 total cpu time spent up to now is 81.0 secs Computing kpt #: 182 total cpu time spent up to now is 81.4 secs Computing kpt #: 183 total cpu time spent up to now is 81.8 secs Computing kpt #: 184 total cpu time spent up to now is 82.3 secs Computing kpt #: 185 total cpu time spent up to now is 82.7 secs Computing kpt #: 186 total cpu time spent up to now is 83.1 secs Computing kpt #: 187 total cpu time spent up to now is 83.6 secs Computing kpt #: 188 total cpu time spent up to now is 84.0 secs Computing kpt #: 189 total cpu time spent up to now is 84.4 secs Computing kpt #: 190 total cpu time spent up to now is 84.8 secs Computing kpt #: 191 total cpu time spent up to now is 85.3 secs Computing kpt #: 192 total cpu time spent up to now is 85.7 secs Computing kpt #: 193 total cpu time spent up to now is 86.1 secs Computing kpt #: 194 total cpu time spent up to now is 86.5 secs Computing kpt #: 195 total cpu time spent up to now is 87.0 secs Computing kpt #: 196 total cpu time spent up to now is 87.4 secs Computing kpt #: 197 total cpu time spent up to now is 87.8 secs Computing kpt #: 198 total cpu time spent up to now is 88.2 secs Computing kpt #: 199 total cpu time spent up to now is 88.7 secs Computing kpt #: 200 total cpu time spent up to now is 89.2 secs Computing kpt #: 201 total cpu time spent up to now is 89.6 secs Computing kpt #: 202 total cpu time spent up to now is 90.1 secs Computing kpt #: 203 total cpu time spent up to now is 90.5 secs Computing kpt #: 204 total cpu time spent up to now is 91.0 secs Computing kpt #: 205 total cpu time spent up to now is 91.5 secs Computing kpt #: 206 total cpu time spent up to now is 92.0 secs Computing kpt #: 207 total cpu time spent up to now is 92.5 secs Computing kpt #: 208 total cpu time spent up to now is 92.9 secs Computing kpt #: 209 total cpu time spent up to now is 93.3 secs Computing kpt #: 210 total cpu time spent up to now is 93.7 secs Computing kpt #: 211 total cpu time spent up to now is 94.2 secs Computing kpt #: 212 total cpu time spent up to now is 94.6 secs Computing kpt #: 213 total cpu time spent up to now is 95.1 secs Computing kpt #: 214 total cpu time spent up to now is 95.6 secs Computing kpt #: 215 total cpu time spent up to now is 96.0 secs Computing kpt #: 216 total cpu time spent up to now is 96.4 secs Computing kpt #: 217 total cpu time spent up to now is 96.8 secs Computing kpt #: 218 total cpu time spent up to now is 97.3 secs Computing kpt #: 219 total cpu time spent up to now is 97.7 secs Computing kpt #: 220 total cpu time spent up to now is 98.1 secs Computing kpt #: 221 total cpu time spent up to now is 98.5 secs Computing kpt #: 222 total cpu time spent up to now is 98.9 secs Computing kpt #: 223 total cpu time spent up to now is 99.3 secs Computing kpt #: 224 total cpu time spent up to now is 99.7 secs Computing kpt #: 225 total cpu time spent up to now is 100.1 secs Computing kpt #: 226 total cpu time spent up to now is 100.5 secs Computing kpt #: 227 total cpu time spent up to now is 101.0 secs Computing kpt #: 228 total cpu time spent up to now is 101.4 secs Computing kpt #: 229 total cpu time spent up to now is 101.8 secs Computing kpt #: 230 total cpu time spent up to now is 102.2 secs Computing kpt #: 231 total cpu time spent up to now is 102.6 secs Computing kpt #: 232 total cpu time spent up to now is 103.0 secs Computing kpt #: 233 total cpu time spent up to now is 103.3 secs Computing kpt #: 234 total cpu time spent up to now is 103.8 secs Computing kpt #: 235 total cpu time spent up to now is 104.2 secs Computing kpt #: 236 total cpu time spent up to now is 104.6 secs Computing kpt #: 237 total cpu time spent up to now is 105.4 secs Computing kpt #: 238 total cpu time spent up to now is 105.8 secs Computing kpt #: 239 total cpu time spent up to now is 106.2 secs Computing kpt #: 240 total cpu time spent up to now is 106.6 secs Computing kpt #: 241 total cpu time spent up to now is 107.0 secs Computing kpt #: 242 total cpu time spent up to now is 107.4 secs Computing kpt #: 243 total cpu time spent up to now is 107.8 secs Computing kpt #: 244 total cpu time spent up to now is 108.1 secs Computing kpt #: 245 total cpu time spent up to now is 108.5 secs Computing kpt #: 246 total cpu time spent up to now is 108.9 secs Computing kpt #: 247 total cpu time spent up to now is 109.3 secs Computing kpt #: 248 total cpu time spent up to now is 109.7 secs Computing kpt #: 249 total cpu time spent up to now is 110.2 secs Computing kpt #: 250 total cpu time spent up to now is 110.6 secs Computing kpt #: 251 total cpu time spent up to now is 111.0 secs Computing kpt #: 252 total cpu time spent up to now is 111.4 secs Computing kpt #: 253 total cpu time spent up to now is 111.8 secs Computing kpt #: 254 total cpu time spent up to now is 112.3 secs Computing kpt #: 255 total cpu time spent up to now is 112.7 secs Computing kpt #: 256 total cpu time spent up to now is 113.2 secs Computing kpt #: 257 total cpu time spent up to now is 113.6 secs Computing kpt #: 258 total cpu time spent up to now is 114.0 secs Computing kpt #: 259 total cpu time spent up to now is 114.5 secs Computing kpt #: 260 total cpu time spent up to now is 114.9 secs Computing kpt #: 261 total cpu time spent up to now is 115.3 secs Computing kpt #: 262 total cpu time spent up to now is 115.8 secs Computing kpt #: 263 total cpu time spent up to now is 116.2 secs Computing kpt #: 264 total cpu time spent up to now is 116.6 secs Computing kpt #: 265 total cpu time spent up to now is 117.0 secs Computing kpt #: 266 total cpu time spent up to now is 117.5 secs Computing kpt #: 267 total cpu time spent up to now is 117.8 secs Computing kpt #: 268 total cpu time spent up to now is 118.2 secs Computing kpt #: 269 total cpu time spent up to now is 118.6 secs Computing kpt #: 270 total cpu time spent up to now is 119.0 secs Computing kpt #: 271 total cpu time spent up to now is 119.3 secs Computing kpt #: 272 total cpu time spent up to now is 119.7 secs Computing kpt #: 273 total cpu time spent up to now is 120.1 secs Computing kpt #: 274 total cpu time spent up to now is 120.5 secs Computing kpt #: 275 total cpu time spent up to now is 120.8 secs Computing kpt #: 276 total cpu time spent up to now is 121.2 secs Computing kpt #: 277 total cpu time spent up to now is 121.6 secs Computing kpt #: 278 total cpu time spent up to now is 122.0 secs Computing kpt #: 279 total cpu time spent up to now is 122.3 secs Computing kpt #: 280 total cpu time spent up to now is 122.7 secs Computing kpt #: 281 total cpu time spent up to now is 123.1 secs Computing kpt #: 282 total cpu time spent up to now is 123.5 secs Computing kpt #: 283 total cpu time spent up to now is 123.8 secs Computing kpt #: 284 total cpu time spent up to now is 124.2 secs Computing kpt #: 285 total cpu time spent up to now is 124.6 secs Computing kpt #: 286 total cpu time spent up to now is 125.0 secs Computing kpt #: 287 total cpu time spent up to now is 125.4 secs Computing kpt #: 288 total cpu time spent up to now is 125.7 secs Computing kpt #: 289 total cpu time spent up to now is 126.1 secs Computing kpt #: 290 total cpu time spent up to now is 126.5 secs Computing kpt #: 291 total cpu time spent up to now is 126.9 secs Computing kpt #: 292 total cpu time spent up to now is 127.3 secs Computing kpt #: 293 total cpu time spent up to now is 127.7 secs Computing kpt #: 294 total cpu time spent up to now is 128.1 secs Computing kpt #: 295 total cpu time spent up to now is 128.5 secs Computing kpt #: 296 total cpu time spent up to now is 128.9 secs Computing kpt #: 297 total cpu time spent up to now is 129.3 secs Computing kpt #: 298 total cpu time spent up to now is 129.7 secs Computing kpt #: 299 total cpu time spent up to now is 130.1 secs Computing kpt #: 300 total cpu time spent up to now is 130.5 secs Computing kpt #: 301 total cpu time spent up to now is 130.9 secs Computing kpt #: 302 total cpu time spent up to now is 131.3 secs Computing kpt #: 303 total cpu time spent up to now is 131.7 secs Computing kpt #: 304 total cpu time spent up to now is 132.1 secs Computing kpt #: 305 total cpu time spent up to now is 132.6 secs Computing kpt #: 306 total cpu time spent up to now is 133.1 secs Computing kpt #: 307 total cpu time spent up to now is 133.5 secs ethr = 2.94E-08, avg # of iterations = 17.1 total cpu time spent up to now is 133.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7521 PWs) bands (ev): -35.8763 -35.8763 -18.6528 -18.6528 -14.7194 -14.7194 -14.3573 -14.3573 -14.3573 -14.3573 -5.0177 -5.0177 -3.0651 -3.0651 -3.0651 -3.0651 2.9341 2.9341 3.0753 3.0753 3.0753 3.0753 4.0597 4.0597 4.0597 4.0597 4.0879 4.0879 4.7904 4.7904 4.9285 4.9285 4.9285 4.9285 11.5686 11.5686 11.5686 11.5686 13.0615 13.0615 14.7428 14.7428 k = 0.0000 0.0125-0.0000 ( 7521 PWs) bands (ev): -35.8763 -35.8763 -18.6526 -18.6526 -14.7196 -14.7196 -14.3576 -14.3576 -14.3573 -14.3573 -5.0176 -5.0176 -3.0649 -3.0649 -3.0648 -3.0648 2.9342 2.9342 3.0751 3.0751 3.0754 3.0754 4.0591 4.0591 4.0592 4.0592 4.0873 4.0873 4.7896 4.7896 4.9273 4.9273 4.9280 4.9280 11.5707 11.5707 11.5717 11.5717 13.0648 13.0648 14.7437 14.7437 k = 0.0000 0.0250-0.0000 ( 7525 PWs) bands (ev): -35.8763 -35.8763 -18.6519 -18.6519 -14.7200 -14.7200 -14.3585 -14.3585 -14.3572 -14.3572 -5.0172 -5.0172 -3.0645 -3.0645 -3.0638 -3.0638 2.9344 2.9344 3.0743 3.0743 3.0757 3.0757 4.0571 4.0571 4.0579 4.0579 4.0857 4.0857 4.7874 4.7874 4.9236 4.9236 4.9265 4.9265 11.5768 11.5768 11.5808 11.5808 13.0745 13.0745 14.7462 14.7462 k = 0.0000 0.0375-0.0000 ( 7553 PWs) bands (ev): -35.8763 -35.8763 -18.6508 -18.6508 -14.7207 -14.7207 -14.3601 -14.3601 -14.3571 -14.3571 -5.0165 -5.0165 -3.0637 -3.0637 -3.0622 -3.0622 2.9347 2.9347 3.0729 3.0729 3.0763 3.0763 4.0539 4.0539 4.0556 4.0556 4.0830 4.0830 4.7836 4.7836 4.9176 4.9176 4.9240 4.9240 11.5871 11.5871 11.5960 11.5960 13.0908 13.0908 14.7503 14.7503 k = 0.0000 0.0500-0.0000 ( 7573 PWs) bands (ev): -35.8763 -35.8763 -18.6493 -18.6493 -14.7216 -14.7216 -14.3622 -14.3622 -14.3570 -14.3570 -5.0155 -5.0155 -3.0626 -3.0626 -3.0599 -3.0599 2.9352 2.9352 3.0710 3.0710 3.0771 3.0771 4.0493 4.0493 4.0525 4.0525 4.0795 4.0795 4.7782 4.7782 4.9094 4.9094 4.9206 4.9206 11.6013 11.6013 11.6170 11.6170 13.1136 13.1136 14.7559 14.7559 k = 0.0000 0.0625-0.0000 ( 7573 PWs) bands (ev): -35.8763 -35.8763 -18.6473 -18.6473 -14.7229 -14.7229 -14.3649 -14.3649 -14.3568 -14.3568 -5.0142 -5.0142 -3.0612 -3.0612 -3.0570 -3.0570 2.9357 2.9357 3.0685 3.0685 3.0781 3.0781 4.0433 4.0433 4.0487 4.0487 4.0752 4.0752 4.7711 4.7711 4.8992 4.8992 4.9161 4.9161 11.6195 11.6195 11.6438 11.6438 13.1429 13.1429 14.7629 14.7629 k = 0.0000 0.0750-0.0000 ( 7573 PWs) bands (ev): -35.8763 -35.8763 -18.6449 -18.6449 -14.7244 -14.7244 -14.3682 -14.3682 -14.3566 -14.3566 -5.0127 -5.0127 -3.0595 -3.0595 -3.0535 -3.0535 2.9362 2.9362 3.0653 3.0653 3.0795 3.0795 4.0359 4.0359 4.0441 4.0441 4.0703 4.0703 4.7620 4.7620 4.8873 4.8873 4.9107 4.9107 11.6415 11.6415 11.6762 11.6762 13.1787 13.1787 14.7711 14.7711 k = 0.0000 0.0875-0.0000 ( 7585 PWs) bands (ev): -35.8762 -35.8762 -18.6421 -18.6421 -14.7263 -14.7263 -14.3720 -14.3720 -14.3564 -14.3564 -5.0110 -5.0110 -3.0576 -3.0576 -3.0494 -3.0494 2.9365 2.9365 3.0615 3.0615 3.0812 3.0812 4.0272 4.0272 4.0390 4.0390 4.0650 4.0650 4.7509 4.7509 4.8739 4.8739 4.9044 4.9044 11.6673 11.6673 11.7139 11.7139 13.2211 13.2211 14.7805 14.7805 k = 0.0000 0.1000-0.0000 ( 7585 PWs) bands (ev): -35.8762 -35.8762 -18.6389 -18.6389 -14.7284 -14.7284 -14.3763 -14.3763 -14.3561 -14.3561 -5.0090 -5.0090 -3.0553 -3.0553 -3.0448 -3.0448 2.9368 2.9368 3.0571 3.0571 3.0833 3.0833 4.0170 4.0170 4.0334 4.0334 4.0594 4.0594 4.7375 4.7375 4.8595 4.8595 4.8971 4.8971 11.6966 11.6966 11.7567 11.7567 13.2700 13.2700 14.7908 14.7908 k = 0.0000 0.1125-0.0000 ( 7573 PWs) bands (ev): -35.8762 -35.8762 -18.6353 -18.6353 -14.7308 -14.7308 -14.3810 -14.3810 -14.3558 -14.3558 -5.0068 -5.0068 -3.0528 -3.0528 -3.0396 -3.0396 2.9368 2.9368 3.0518 3.0518 3.0859 3.0859 4.0056 4.0056 4.0273 4.0273 4.0538 4.0538 4.7216 4.7216 4.8445 4.8445 4.8889 4.8889 11.7293 11.7293 11.8044 11.8044 13.3255 13.3255 14.8020 14.8020 k = 0.0000 0.1250-0.0000 ( 7569 PWs) bands (ev): -35.8761 -35.8761 -18.6313 -18.6313 -14.7335 -14.7335 -14.3861 -14.3861 -14.3555 -14.3555 -5.0043 -5.0043 -3.0501 -3.0501 -3.0339 -3.0339 2.9364 2.9364 3.0458 3.0458 3.0890 3.0890 3.9930 3.9930 4.0211 4.0211 4.0482 4.0482 4.7031 4.7031 4.8291 4.8291 4.8798 4.8798 11.7652 11.7652 11.8564 11.8564 13.3875 13.3875 14.8140 14.8140 k = 0.0000 0.1375-0.0000 ( 7569 PWs) bands (ev): -35.8761 -35.8761 -18.6270 -18.6270 -14.7365 -14.7365 -14.3916 -14.3916 -14.3551 -14.3551 -5.0017 -5.0017 -3.0471 -3.0471 -3.0276 -3.0276 2.9355 2.9355 3.0389 3.0389 3.0928 3.0928 3.9792 3.9792 4.0147 4.0147 4.0428 4.0428 4.6818 4.6818 4.8137 4.8137 4.8699 4.8699 11.8041 11.8041 11.9126 11.9126 13.4561 13.4561 14.8267 14.8267 k = 0.0000 0.1500-0.0000 ( 7561 PWs) bands (ev): -35.8761 -35.8761 -18.6225 -18.6225 -14.7397 -14.7397 -14.3974 -14.3974 -14.3547 -14.3547 -4.9989 -4.9989 -3.0439 -3.0439 -3.0210 -3.0210 2.9341 2.9341 3.0312 3.0312 3.0972 3.0972 3.9645 3.9645 4.0084 4.0084 4.0378 4.0378 4.6579 4.6579 4.7983 4.7983 4.8591 4.8591 11.8459 11.8459 11.9726 11.9726 13.5313 13.5313 14.8400 14.8400 k = 0.0000 0.1625-0.0000 ( 7569 PWs) bands (ev): -35.8760 -35.8760 -18.6176 -18.6176 -14.7433 -14.7433 -14.4034 -14.4034 -14.3543 -14.3543 -4.9959 -4.9959 -3.0405 -3.0405 -3.0138 -3.0138 2.9320 2.9320 3.0227 3.0227 3.1024 3.1024 3.9489 3.9489 4.0022 4.0022 4.0332 4.0332 4.6315 4.6315 4.7829 4.7829 4.8475 4.8475 11.8902 11.8902 12.0359 12.0359 13.6130 13.6130 14.8538 14.8538 k = 0.0000 0.1750-0.0000 ( 7553 PWs) bands (ev): -35.8760 -35.8760 -18.6124 -18.6124 -14.7471 -14.7471 -14.4097 -14.4097 -14.3539 -14.3539 -4.9927 -4.9927 -3.0369 -3.0369 -3.0064 -3.0064 2.9292 2.9292 3.0132 3.0132 3.1084 3.1084 3.9326 3.9326 3.9963 3.9963 4.0291 4.0291 4.6030 4.6030 4.7676 4.7676 4.8352 4.8352 11.9369 11.9369 12.1022 12.1022 13.7013 13.7013 14.8683 14.8683 k = 0.0000 0.1875-0.0000 ( 7560 PWs) bands (ev): -35.8759 -35.8759 -18.6071 -18.6071 -14.7513 -14.7513 -14.4161 -14.4161 -14.3535 -14.3535 -4.9895 -4.9895 -3.0332 -3.0332 -2.9985 -2.9985 2.9256 2.9256 3.0028 3.0028 3.1152 3.1152 3.9157 3.9157 3.9909 3.9909 4.0258 4.0258 4.5724 4.5724 4.7523 4.7523 4.8221 4.8221 11.9857 11.9857 12.1710 12.1710 13.7962 13.7962 14.8831 14.8831 k = 0.0000 0.2000-0.0000 ( 7560 PWs) bands (ev): -35.8759 -35.8759 -18.6015 -18.6015 -14.7557 -14.7557 -14.4226 -14.4226 -14.3530 -14.3530 -4.9861 -4.9861 -3.0293 -3.0293 -2.9904 -2.9904 2.9211 2.9211 2.9916 2.9916 3.1230 3.1230 3.8983 3.8983 3.9861 3.9861 4.0233 4.0233 4.5403 4.5403 4.7369 4.7369 4.8083 4.8083 12.0363 12.0363 12.2420 12.2420 13.8976 13.8976 14.8985 14.8985 k = 0.0000 0.2125-0.0000 ( 7564 PWs) bands (ev): -35.8758 -35.8758 -18.5957 -18.5957 -14.7603 -14.7603 -14.4291 -14.4291 -14.3525 -14.3525 -4.9826 -4.9826 -3.0253 -3.0253 -2.9820 -2.9820 2.9158 2.9158 2.9795 2.9795 3.1316 3.1316 3.8806 3.8806 3.9819 3.9819 4.0216 4.0216 4.5067 4.5067 4.7214 4.7214 4.7939 4.7939 12.0884 12.0884 12.3147 12.3147 14.0055 14.0055 14.9141 14.9141 k = 0.0000 0.2250-0.0000 ( 7560 PWs) bands (ev): -35.8758 -35.8758 -18.5899 -18.5899 -14.7652 -14.7652 -14.4356 -14.4356 -14.3521 -14.3521 -4.9791 -4.9791 -3.0212 -3.0212 -2.9734 -2.9734 2.9097 2.9097 2.9667 2.9667 3.1411 3.1411 3.8627 3.8627 3.9785 3.9785 4.0210 4.0210 4.4721 4.4721 4.7056 4.7056 4.7788 4.7788 12.1417 12.1417 12.3886 12.3886 14.1199 14.1199 14.9301 14.9301 k = 0.0000 0.2375-0.0000 ( 7576 PWs) bands (ev): -35.8757 -35.8757 -18.5839 -18.5839 -14.7704 -14.7704 -14.4421 -14.4421 -14.3516 -14.3516 -4.9755 -4.9755 -3.0171 -3.0171 -2.9646 -2.9646 2.9027 2.9027 2.9531 2.9531 3.1516 3.1516 3.8446 3.8446 3.9759 3.9759 4.0213 4.0213 4.4365 4.4365 4.6896 4.6896 4.7631 4.7631 12.1959 12.1959 12.4634 12.4634 14.2405 14.2405 14.9463 14.9463 k = 0.0000 0.2500-0.0000 ( 7572 PWs) bands (ev): -35.8757 -35.8757 -18.5778 -18.5778 -14.7757 -14.7757 -14.4485 -14.4485 -14.3511 -14.3511 -4.9719 -4.9719 -3.0129 -3.0129 -2.9558 -2.9558 2.8950 2.8950 2.9388 2.9388 3.1629 3.1629 3.8266 3.8266 3.9743 3.9743 4.0228 4.0228 4.4003 4.4003 4.6734 4.6734 4.7469 4.7469 12.2508 12.2508 12.5387 12.5387 14.3674 14.3674 14.9627 14.9627 k = 0.0000 0.2625-0.0000 ( 7576 PWs) bands (ev): -35.8756 -35.8756 -18.5718 -18.5718 -14.7812 -14.7812 -14.4547 -14.4547 -14.3506 -14.3506 -4.9683 -4.9683 -3.0086 -3.0086 -2.9469 -2.9469 2.8865 2.8865 2.9241 2.9241 3.1751 3.1751 3.8087 3.8087 3.9737 3.9737 4.0254 4.0254 4.3636 4.3636 4.6570 4.6570 4.7302 4.7302 12.3060 12.3060 12.6140 12.6140 14.5004 14.5004 14.9792 14.9792 k = 0.0000 0.2750-0.0000 ( 7576 PWs) bands (ev): -35.8756 -35.8756 -18.5657 -18.5657 -14.7869 -14.7869 -14.4607 -14.4607 -14.3501 -14.3501 -4.9648 -4.9648 -3.0044 -3.0044 -2.9380 -2.9380 2.8775 2.8775 2.9088 2.9088 3.1881 3.1881 3.7910 3.7910 3.9740 3.9740 4.0291 4.0291 4.3266 4.3266 4.6403 4.6403 4.7131 4.7131 12.3611 12.3611 12.6889 12.6889 14.6393 14.6393 14.9956 14.9956 k = 0.0000 0.2875-0.0000 ( 7560 PWs) bands (ev): -35.8755 -35.8755 -18.5597 -18.5597 -14.7926 -14.7926 -14.4665 -14.4665 -14.3496 -14.3496 -4.9612 -4.9612 -3.0002 -3.0002 -2.9291 -2.9291 2.8681 2.8681 2.8933 2.8933 3.2018 3.2018 3.7737 3.7737 3.9754 3.9754 4.0339 4.0339 4.2895 4.2895 4.6235 4.6235 4.6955 4.6955 12.4159 12.4159 12.7630 12.7630 14.7837 14.7837 15.0120 15.0120 k = 0.0000 0.3000-0.0000 ( 7552 PWs) bands (ev): -35.8755 -35.8755 -18.5537 -18.5537 -14.7984 -14.7984 -14.4720 -14.4720 -14.3492 -14.3492 -4.9578 -4.9578 -2.9961 -2.9961 -2.9204 -2.9204 2.8582 2.8582 2.8777 2.8777 3.2164 3.2164 3.7568 3.7568 3.9778 3.9778 4.0397 4.0397 4.2525 4.2525 4.6066 4.6066 4.6777 4.6777 12.4700 12.4700 12.8360 12.8360 14.9333 14.9333 15.0281 15.0281 k = 0.0000 0.3125-0.0000 ( 7584 PWs) bands (ev): -35.8754 -35.8754 -18.5479 -18.5479 -14.8043 -14.8043 -14.4773 -14.4773 -14.3487 -14.3487 -4.9544 -4.9544 -2.9920 -2.9920 -2.9118 -2.9118 2.8481 2.8481 2.8620 2.8620 3.2316 3.2316 3.7405 3.7405 3.9811 3.9811 4.0466 4.0466 4.2157 4.2157 4.5896 4.5896 4.6596 4.6596 12.5230 12.5230 12.9073 12.9073 15.0440 15.0440 15.0870 15.0870 k = 0.0000 0.3250-0.0000 ( 7584 PWs) bands (ev): -35.8754 -35.8754 -18.5423 -18.5423 -14.8100 -14.8100 -14.4823 -14.4823 -14.3482 -14.3482 -4.9511 -4.9511 -2.9881 -2.9881 -2.9035 -2.9035 2.8378 2.8378 2.8464 2.8464 3.2475 3.2475 3.7248 3.7248 3.9852 3.9852 4.0545 4.0545 4.1793 4.1793 4.5725 4.5725 4.6413 4.6413 12.5746 12.5746 12.9766 12.9766 15.0595 15.0595 15.2417 15.2417 k = 0.0000 0.3375-0.0000 ( 7584 PWs) bands (ev): -35.8753 -35.8753 -18.5368 -18.5368 -14.8157 -14.8157 -14.4869 -14.4869 -14.3478 -14.3478 -4.9480 -4.9480 -2.9842 -2.9842 -2.8955 -2.8955 2.8275 2.8275 2.8311 2.8311 3.2639 3.2639 3.7098 3.7098 3.9902 3.9902 4.0632 4.0632 4.1434 4.1434 4.5556 4.5556 4.6229 4.6229 12.6246 12.6246 13.0434 13.0434 15.0745 15.0745 15.3751 15.3751 k = 0.0000 0.3500-0.0000 ( 7584 PWs) bands (ev): -35.8753 -35.8753 -18.5316 -18.5316 -14.8213 -14.8213 -14.4912 -14.4912 -14.3474 -14.3474 -4.9450 -4.9450 -2.9806 -2.9806 -2.8877 -2.8877 2.8163 2.8163 2.8174 2.8174 3.2808 3.2808 3.6956 3.6956 3.9958 3.9958 4.0727 4.0727 4.1084 4.1084 4.5388 4.5388 4.6044 4.6044 12.6725 12.6725 13.1075 13.1075 15.0889 15.0889 15.4358 15.4358 k = 0.0000 0.3625-0.0000 ( 7592 PWs) bands (ev): -35.8753 -35.8753 -18.5266 -18.5266 -14.8267 -14.8267 -14.4952 -14.4952 -14.3470 -14.3470 -4.9422 -4.9422 -2.9771 -2.9771 -2.8804 -2.8804 2.8020 2.8020 2.8075 2.8075 3.2982 3.2982 3.6823 3.6823 4.0018 4.0018 4.0745 4.0745 4.0830 4.0830 4.5223 4.5223 4.5861 4.5861 12.7179 12.7179 13.1683 13.1683 15.1026 15.1026 15.4687 15.4687 k = 0.0000 0.3750-0.0000 ( 7592 PWs) bands (ev): -35.8752 -35.8752 -18.5220 -18.5220 -14.8318 -14.8318 -14.4989 -14.4989 -14.3467 -14.3467 -4.9395 -4.9395 -2.9739 -2.9739 -2.8736 -2.8736 2.7885 2.7885 2.7981 2.7981 3.3158 3.3158 3.6699 3.6699 4.0069 4.0069 4.0429 4.0429 4.0937 4.0937 4.5063 4.5063 4.5679 4.5679 12.7607 12.7607 13.2256 13.2256 15.1155 15.1155 15.4956 15.4956 k = 0.0000 0.3875-0.0000 ( 7592 PWs) bands (ev): -35.8752 -35.8752 -18.5177 -18.5177 -14.8366 -14.8366 -14.5022 -14.5022 -14.3463 -14.3463 -4.9371 -4.9371 -2.9709 -2.9709 -2.8672 -2.8672 2.7758 2.7758 2.7891 2.7891 3.3336 3.3336 3.6585 3.6585 4.0003 4.0003 4.0247 4.0247 4.1049 4.1049 4.4907 4.4907 4.5501 4.5501 12.8005 12.8005 13.2788 13.2788 15.1276 15.1276 15.5193 15.5193 k = 0.0000 0.4000-0.0000 ( 7596 PWs) bands (ev): -35.8751 -35.8751 -18.5137 -18.5137 -14.8411 -14.8411 -14.5051 -14.5051 -14.3460 -14.3460 -4.9349 -4.9349 -2.9681 -2.9681 -2.8613 -2.8613 2.7640 2.7640 2.7807 2.7807 3.3513 3.3513 3.6481 3.6481 3.9739 3.9739 4.0279 4.0279 4.1163 4.1163 4.4758 4.4758 4.5329 4.5329 12.8370 12.8370 13.3276 13.3276 15.1386 15.1386 15.5404 15.5404 k = 0.0000 0.4125-0.0000 ( 7596 PWs) bands (ev): -35.8751 -35.8751 -18.5102 -18.5102 -14.8451 -14.8451 -14.5077 -14.5077 -14.3458 -14.3458 -4.9329 -4.9329 -2.9656 -2.9656 -2.8561 -2.8561 2.7534 2.7534 2.7731 2.7731 3.3687 3.3687 3.6389 3.6389 3.9457 3.9457 4.0346 4.0346 4.1277 4.1277 4.4619 4.4619 4.5163 4.5163 12.8699 12.8699 13.3718 13.3718 15.1486 15.1486 15.5591 15.5591 k = 0.0000 0.4250-0.0000 ( 7584 PWs) bands (ev): -35.8751 -35.8751 -18.5070 -18.5070 -14.8487 -14.8487 -14.5100 -14.5100 -14.3455 -14.3455 -4.9311 -4.9311 -2.9634 -2.9634 -2.8514 -2.8514 2.7440 2.7440 2.7663 2.7663 3.3856 3.3856 3.6307 3.6307 3.9191 3.9191 4.0417 4.0417 4.1388 4.1388 4.4490 4.4490 4.5008 4.5008 12.8989 12.8989 13.4108 13.4108 15.1574 15.1574 15.5754 15.5754 k = 0.0000 0.4375-0.0000 ( 7592 PWs) bands (ev): -35.8751 -35.8751 -18.5043 -18.5043 -14.8519 -14.8519 -14.5119 -14.5119 -14.3453 -14.3453 -4.9296 -4.9296 -2.9616 -2.9616 -2.8474 -2.8474 2.7358 2.7358 2.7603 2.7603 3.4014 3.4014 3.6238 3.6238 3.8948 3.8948 4.0484 4.0484 4.1494 4.1494 4.4375 4.4375 4.4865 4.4865 12.9239 12.9239 13.4444 13.4444 15.1650 15.1650 15.5893 15.5893 k = 0.0000 0.4500-0.0000 ( 7600 PWs) bands (ev): -35.8751 -35.8751 -18.5021 -18.5021 -14.8545 -14.8545 -14.5134 -14.5134 -14.3451 -14.3451 -4.9284 -4.9284 -2.9600 -2.9600 -2.8441 -2.8441 2.7290 2.7290 2.7554 2.7554 3.4156 3.4156 3.6181 3.6181 3.8735 3.8735 4.0545 4.0545 4.1589 4.1589 4.4275 4.4275 4.4739 4.4739 12.9447 12.9447 13.4723 13.4723 15.1713 15.1713 15.6008 15.6008 k = 0.0000 0.4625-0.0000 ( 7600 PWs) bands (ev): -35.8750 -35.8750 -18.5004 -18.5004 -14.8565 -14.8565 -14.5146 -14.5146 -14.3450 -14.3450 -4.9274 -4.9274 -2.9588 -2.9588 -2.8415 -2.8415 2.7237 2.7237 2.7515 2.7515 3.4278 3.4278 3.6136 3.6136 3.8559 3.8559 4.0596 4.0596 4.1671 4.1671 4.4194 4.4194 4.4634 4.4634 12.9610 12.9610 13.4943 13.4943 15.1763 15.1763 15.6097 15.6097 k = 0.0000 0.4750-0.0000 ( 7604 PWs) bands (ev): -35.8750 -35.8750 -18.4991 -18.4991 -14.8580 -14.8580 -14.5155 -14.5155 -14.3449 -14.3449 -4.9267 -4.9267 -2.9579 -2.9579 -2.8396 -2.8396 2.7199 2.7199 2.7487 2.7487 3.4372 3.4372 3.6104 3.6104 3.8426 3.8426 4.0635 4.0635 4.1734 4.1734 4.4134 4.4134 4.4554 4.4554 12.9727 12.9727 13.5101 13.5101 15.1799 15.1799 15.6161 15.6161 k = 0.0000 0.4875-0.0000 ( 7612 PWs) bands (ev): -35.8750 -35.8750 -18.4983 -18.4983 -14.8589 -14.8589 -14.5160 -14.5160 -14.3449 -14.3449 -4.9263 -4.9263 -2.9574 -2.9574 -2.8385 -2.8385 2.7175 2.7175 2.7470 2.7470 3.4431 3.4431 3.6085 3.6085 3.8343 3.8343 4.0659 4.0659 4.1774 4.1774 4.4098 4.4098 4.4504 4.4504 12.9798 12.9798 13.5197 13.5197 15.1821 15.1821 15.6200 15.6200 k = 0.0000 0.5000-0.0000 ( 7624 PWs) bands (ev): -35.8750 -35.8750 -18.4981 -18.4981 -14.8592 -14.8592 -14.5162 -14.5162 -14.3448 -14.3448 -4.9261 -4.9261 -2.9572 -2.9572 -2.8381 -2.8381 2.7167 2.7167 2.7464 2.7464 3.4452 3.4452 3.6079 3.6079 3.8314 3.8314 4.0668 4.0668 4.1787 4.1787 4.4085 4.4085 4.4487 4.4487 12.9822 12.9822 13.5229 13.5229 15.1828 15.1828 15.6213 15.6213 k = 0.0000 0.5000-0.0000 ( 7624 PWs) bands (ev): -35.8750 -35.8750 -18.4981 -18.4981 -14.8592 -14.8592 -14.5162 -14.5162 -14.3448 -14.3448 -4.9261 -4.9261 -2.9572 -2.9572 -2.8381 -2.8381 2.7167 2.7167 2.7464 2.7464 3.4452 3.4452 3.6079 3.6079 3.8314 3.8314 4.0668 4.0668 4.1787 4.1787 4.4085 4.4085 4.4487 4.4487 12.9822 12.9822 13.5229 13.5229 15.1828 15.1828 15.6213 15.6213 k = 0.0125 0.5000-0.0000 ( 7612 PWs) bands (ev): -35.8750 -35.8750 -18.4979 -18.4979 -14.8590 -14.8590 -14.5163 -14.5163 -14.3450 -14.3450 -4.9264 -4.9264 -2.9576 -2.9576 -2.8384 -2.8384 2.7173 2.7173 2.7469 2.7469 3.4435 3.4435 3.6079 3.6079 3.8317 3.8317 4.0676 4.0676 4.1793 4.1793 4.4084 4.4084 4.4486 4.4486 12.9840 12.9840 13.5257 13.5257 15.1836 15.1836 15.6188 15.6188 k = 0.0250 0.5000-0.0000 ( 7588 PWs) bands (ev): -35.8750 -35.8750 -18.4974 -18.4974 -14.8585 -14.8585 -14.5169 -14.5169 -14.3457 -14.3457 -4.9272 -4.9272 -2.9590 -2.9590 -2.8393 -2.8393 2.7190 2.7190 2.7486 2.7486 3.4386 3.4386 3.6085 3.6085 3.8327 3.8327 4.0697 4.0697 4.1811 4.1811 4.4080 4.4080 4.4485 4.4485 12.9894 12.9894 13.5340 13.5340 15.1860 15.1860 15.6104 15.6104 k = 0.0375 0.5000-0.0000 ( 7586 PWs) bands (ev): -35.8750 -35.8750 -18.4966 -18.4966 -14.8575 -14.8575 -14.5178 -14.5178 -14.3467 -14.3467 -4.9285 -4.9285 -2.9614 -2.9614 -2.8408 -2.8408 2.7218 2.7218 2.7514 2.7514 3.4299 3.4299 3.6100 3.6100 3.8344 3.8344 4.0721 4.0721 4.1848 4.1848 4.4070 4.4070 4.4486 4.4486 12.9982 12.9982 13.5479 13.5479 15.1900 15.1900 15.5941 15.5941 k = 0.0500 0.5000-0.0000 ( 7590 PWs) bands (ev): -35.8750 -35.8750 -18.4955 -18.4955 -14.8562 -14.8562 -14.5191 -14.5191 -14.3481 -14.3481 -4.9303 -4.9303 -2.9647 -2.9647 -2.8427 -2.8427 2.7257 2.7257 2.7552 2.7552 3.4173 3.4173 3.6135 3.6135 3.8367 3.8367 4.0737 4.0737 4.1911 4.1911 4.4048 4.4048 4.4495 4.4495 13.0105 13.0105 13.5675 13.5675 15.1955 15.1955 15.5682 15.5682 k = 0.0625 0.5000-0.0000 ( 7586 PWs) bands (ev): -35.8750 -35.8750 -18.4941 -18.4941 -14.8545 -14.8545 -14.5207 -14.5207 -14.3499 -14.3499 -4.9326 -4.9326 -2.9690 -2.9690 -2.8450 -2.8450 2.7307 2.7307 2.7601 2.7601 3.4008 3.4008 3.6193 3.6193 3.8397 3.8397 4.0731 4.0731 4.2008 4.2008 4.4010 4.4010 4.4516 4.4516 13.0260 13.0260 13.5928 13.5928 15.2024 15.2024 15.5327 15.5327 k = 0.0750 0.5000-0.0000 ( 7584 PWs) bands (ev): -35.8749 -35.8749 -18.4924 -18.4924 -14.8524 -14.8524 -14.5227 -14.5227 -14.3521 -14.3521 -4.9354 -4.9354 -2.9745 -2.9745 -2.8475 -2.8475 2.7367 2.7367 2.7661 2.7661 3.3806 3.3806 3.6278 3.6278 3.8435 3.8435 4.0696 4.0696 4.2140 4.2140 4.3953 4.3953 4.4550 4.4550 13.0446 13.0446 13.6241 13.6241 15.2105 15.2105 15.4890 15.4890 k = 0.0875 0.5000-0.0000 ( 7584 PWs) bands (ev): -35.8749 -35.8749 -18.4903 -18.4903 -14.8500 -14.8500 -14.5250 -14.5250 -14.3547 -14.3547 -4.9387 -4.9387 -2.9810 -2.9810 -2.8502 -2.8502 2.7437 2.7437 2.7731 2.7731 3.3572 3.3572 3.6390 3.6390 3.8480 3.8480 4.0632 4.0632 4.2302 4.2302 4.3878 4.3878 4.4599 4.4599 13.0660 13.0660 13.6613 13.6613 15.2196 15.2196 15.4389 15.4389 k = 0.1000 0.5000-0.0000 ( 7594 PWs) bands (ev): -35.8749 -35.8749 -18.4880 -18.4880 -14.8471 -14.8471 -14.5276 -14.5276 -14.3578 -14.3578 -4.9425 -4.9425 -2.9887 -2.9887 -2.8529 -2.8529 2.7516 2.7516 2.7811 2.7811 3.3311 3.3311 3.6527 3.6527 3.8534 3.8534 4.0542 4.0542 4.2489 4.2489 4.3785 4.3785 4.4660 4.4660 13.0901 13.0901 13.7045 13.7045 15.2288 15.2288 15.3843 15.3843 k = 0.1125 0.5000-0.0000 ( 7574 PWs) bands (ev): -35.8748 -35.8748 -18.4855 -18.4855 -14.8440 -14.8440 -14.5306 -14.5306 -14.3611 -14.3611 -4.9467 -4.9467 -2.9976 -2.9976 -2.8555 -2.8555 2.7602 2.7602 2.7901 2.7901 3.3029 3.3029 3.6688 3.6688 3.8597 3.8597 4.0428 4.0428 4.2692 4.2692 4.3676 4.3676 4.4731 4.4731 13.1166 13.1166 13.7540 13.7540 15.2350 15.2350 15.3293 15.3293 k = 0.1250 0.5000-0.0000 ( 7574 PWs) bands (ev): -35.8748 -35.8748 -18.4827 -18.4827 -14.8404 -14.8404 -14.5338 -14.5338 -14.3649 -14.3649 -4.9513 -4.9513 -3.0076 -3.0076 -2.8580 -2.8580 2.7696 2.7696 2.8001 2.8001 3.2730 3.2730 3.6869 3.6869 3.8668 3.8668 4.0294 4.0294 4.2906 4.2906 4.3554 4.3554 4.4811 4.4811 13.1454 13.1454 13.8098 13.8098 15.2219 15.2219 15.2912 15.2912 k = 0.1375 0.5000-0.0000 ( 7576 PWs) bands (ev): -35.8748 -35.8748 -18.4796 -18.4796 -14.8366 -14.8366 -14.5373 -14.5373 -14.3690 -14.3690 -4.9563 -4.9563 -3.0186 -3.0186 -2.8603 -2.8603 2.7795 2.7795 2.8111 2.8111 3.2420 3.2420 3.7068 3.7068 3.8750 3.8750 4.0144 4.0144 4.3116 4.3116 4.3427 4.3427 4.4898 4.4898 13.1761 13.1761 13.8718 13.8718 15.1708 15.1708 15.2892 15.2892 k = 0.1500 0.5000-0.0000 ( 7584 PWs) bands (ev): -35.8747 -35.8747 -18.4763 -18.4763 -14.8323 -14.8323 -14.5411 -14.5411 -14.3735 -14.3735 -4.9617 -4.9617 -3.0307 -3.0307 -2.8623 -2.8623 2.7898 2.7898 2.8232 2.8232 3.2100 3.2100 3.7282 3.7282 3.8841 3.8841 3.9980 3.9980 4.3202 4.3202 4.3415 4.3415 4.4992 4.4992 13.2087 13.2087 13.9402 13.9402 15.1051 15.1051 15.3006 15.3006 k = 0.1625 0.5000-0.0000 ( 7580 PWs) bands (ev): -35.8747 -35.8747 -18.4729 -18.4729 -14.8278 -14.8278 -14.5450 -14.5450 -14.3784 -14.3784 -4.9674 -4.9674 -3.0437 -3.0437 -2.8640 -2.8640 2.8003 2.8003 2.8364 2.8364 3.1775 3.1775 3.7509 3.7509 3.8942 3.8942 3.9805 3.9805 4.3064 4.3064 4.3615 4.3615 4.5090 4.5090 13.2428 13.2428 14.0150 14.0150 15.0352 15.0352 15.3154 15.3154 k = 0.1750 0.5000-0.0000 ( 7586 PWs) bands (ev): -35.8747 -35.8747 -18.4692 -18.4692 -14.8229 -14.8229 -14.5492 -14.5492 -14.3835 -14.3835 -4.9734 -4.9734 -3.0575 -3.0575 -2.8654 -2.8654 2.8109 2.8109 2.8508 2.8508 3.1448 3.1448 3.7745 3.7745 3.9054 3.9054 3.9621 3.9621 4.2890 4.2890 4.3837 4.3837 4.5192 4.5192 13.2784 13.2784 14.0959 14.0959 14.9635 14.9635 15.3319 15.3319 k = 0.1875 0.5000-0.0000 ( 7584 PWs) bands (ev): -35.8746 -35.8746 -18.4654 -18.4654 -14.8177 -14.8177 -14.5536 -14.5536 -14.3891 -14.3891 -4.9797 -4.9797 -3.0720 -3.0720 -2.8665 -2.8665 2.8214 2.8214 2.8663 2.8663 3.1119 3.1119 3.7985 3.7985 3.9175 3.9175 3.9435 3.9435 4.2699 4.2699 4.4060 4.4060 4.5296 4.5296 13.3152 13.3152 14.1830 14.1830 14.8911 14.8911 15.3493 15.3493 k = 0.2000 0.5000-0.0000 ( 7572 PWs) bands (ev): -35.8745 -35.8745 -18.4614 -18.4614 -14.8121 -14.8121 -14.5581 -14.5581 -14.3949 -14.3949 -4.9862 -4.9862 -3.0870 -3.0870 -2.8673 -2.8673 2.8318 2.8318 2.8830 2.8830 3.0792 3.0792 3.8221 3.8221 3.9231 3.9231 3.9328 3.9328 4.2496 4.2496 4.4280 4.4280 4.5402 4.5402 13.3532 13.3532 14.2759 14.2759 14.8188 14.8188 15.3673 15.3673 k = 0.2125 0.5000-0.0000 ( 7580 PWs) bands (ev): -35.8745 -35.8745 -18.4574 -18.4574 -14.8063 -14.8063 -14.5628 -14.5628 -14.4010 -14.4010 -4.9929 -4.9929 -3.1025 -3.1025 -2.8679 -2.8679 2.8419 2.8419 2.9009 2.9009 3.0468 3.0468 3.8429 3.8429 3.9082 3.9082 3.9464 3.9464 4.2281 4.2281 4.4494 4.4494 4.5509 4.5509 13.3921 13.3921 14.3740 14.3740 14.7474 14.7474 15.3857 15.3857 k = 0.2250 0.5000-0.0000 ( 7572 PWs) bands (ev): -35.8745 -35.8745 -18.4532 -18.4532 -14.8002 -14.8002 -14.5676 -14.5676 -14.4075 -14.4075 -4.9998 -4.9998 -3.1182 -3.1182 -2.8681 -2.8681 2.8518 2.8518 2.9197 2.9197 3.0150 3.0150 3.8523 3.8523 3.9034 3.9034 3.9621 3.9621 4.2056 4.2056 4.4703 4.4703 4.5615 4.5615 13.4317 13.4317 14.4752 14.4752 14.6796 14.6796 15.4043 15.4043 k = 0.2375 0.5000-0.0000 ( 7572 PWs) bands (ev): -35.8744 -35.8744 -18.4490 -18.4490 -14.7938 -14.7938 -14.5724 -14.5724 -14.4142 -14.4142 -5.0068 -5.0068 -3.1342 -3.1342 -2.8682 -2.8682 2.8613 2.8613 2.9394 2.9394 2.9839 2.9839 3.8427 3.8427 3.9172 3.9172 3.9791 3.9791 4.1821 4.1821 4.4905 4.4905 4.5720 4.5720 13.4719 13.4719 14.5543 14.5543 14.6405 14.6405 15.4231 15.4231 k = 0.2500 0.5000-0.0000 ( 7580 PWs) bands (ev): -35.8744 -35.8744 -18.4448 -18.4448 -14.7871 -14.7871 -14.5773 -14.5773 -14.4212 -14.4212 -5.0138 -5.0138 -3.1502 -3.1502 -2.8680 -2.8680 2.8703 2.8703 2.9502 2.9502 2.9636 2.9636 3.8246 3.8246 3.9388 3.9388 3.9973 3.9973 4.1576 4.1576 4.5098 4.5098 4.5823 4.5823 13.5126 13.5126 14.5193 14.5193 14.7224 14.7224 15.4417 15.4417 k = 0.2625 0.5000-0.0000 ( 7576 PWs) bands (ev): -35.8743 -35.8743 -18.4405 -18.4405 -14.7802 -14.7802 -14.5822 -14.5822 -14.4285 -14.4285 -5.0209 -5.0209 -3.1661 -3.1661 -2.8676 -2.8676 2.8790 2.8790 2.9224 2.9224 2.9836 2.9836 3.8043 3.8043 3.9620 3.9620 4.0166 4.0166 4.1324 4.1324 4.5284 4.5284 4.5923 4.5923 13.5535 13.5535 14.4557 14.4557 14.8397 14.8397 15.4602 15.4602 k = 0.2750 0.5000-0.0000 ( 7578 PWs) bands (ev): -35.8742 -35.8742 -18.4362 -18.4362 -14.7730 -14.7730 -14.5871 -14.5871 -14.4360 -14.4360 -5.0280 -5.0280 -3.1819 -3.1819 -2.8670 -2.8670 2.8871 2.8871 2.8938 2.8938 3.0064 3.0064 3.7833 3.7833 3.9850 3.9850 4.0366 4.0366 4.1069 4.1069 4.5461 4.5461 4.6019 4.6019 13.5945 13.5945 14.3910 14.3910 14.9648 14.9648 15.4785 15.4785 k = 0.2875 0.5000-0.0000 ( 7582 PWs) bands (ev): -35.8742 -35.8742 -18.4320 -18.4320 -14.7656 -14.7656 -14.5919 -14.5919 -14.4437 -14.4437 -5.0350 -5.0350 -3.1975 -3.1975 -2.8663 -2.8663 2.8659 2.8659 2.8949 2.8949 3.0302 3.0302 3.7623 3.7623 4.0074 4.0074 4.0539 4.0539 4.0843 4.0843 4.5630 4.5630 4.6111 4.6111 13.6352 13.6352 14.3277 14.3277 15.0952 15.0952 15.4964 15.4964 k = 0.3000 0.5000-0.0000 ( 7582 PWs) bands (ev): -35.8741 -35.8741 -18.4279 -18.4279 -14.7580 -14.7580 -14.5967 -14.5967 -14.4516 -14.4516 -5.0419 -5.0419 -3.2126 -3.2126 -2.8654 -2.8654 2.8392 2.8392 2.9021 2.9021 3.0550 3.0550 3.7415 3.7415 4.0286 4.0286 4.0452 4.0452 4.0878 4.0878 4.5789 4.5789 4.6198 4.6198 13.6756 13.6756 14.2665 14.2665 15.2294 15.2294 15.5140 15.5140 k = 0.3125 0.5000-0.0000 ( 7588 PWs) bands (ev): -35.8741 -35.8741 -18.4238 -18.4238 -14.7502 -14.7502 -14.6014 -14.6014 -14.4598 -14.4598 -5.0486 -5.0486 -3.2273 -3.2273 -2.8644 -2.8644 2.8138 2.8138 2.9088 2.9088 3.0805 3.0805 3.7211 3.7211 4.0181 4.0181 4.0501 4.0501 4.1084 4.1084 4.5938 4.5938 4.6279 4.6279 13.7154 13.7154 14.2077 14.2077 15.3656 15.3656 15.5320 15.5320 k = 0.3250 0.5000-0.0000 ( 7574 PWs) bands (ev): -35.8740 -35.8740 -18.4199 -18.4199 -14.7421 -14.7421 -14.6059 -14.6059 -14.4681 -14.4681 -5.0551 -5.0551 -3.2414 -3.2414 -2.8633 -2.8633 2.7896 2.7896 2.9150 2.9150 3.1069 3.1069 3.7014 3.7014 3.9894 3.9894 4.0700 4.0700 4.1307 4.1307 4.6078 4.6078 4.6355 4.6355 13.7543 13.7543 14.1517 14.1517 15.4938 15.4938 15.5572 15.5572 k = 0.3375 0.5000-0.0000 ( 7580 PWs) bands (ev): -35.8740 -35.8740 -18.4161 -18.4161 -14.7340 -14.7340 -14.6103 -14.6103 -14.4765 -14.4765 -5.0614 -5.0614 -3.2550 -3.2550 -2.8622 -2.8622 2.7668 2.7668 2.9208 2.9208 3.1340 3.1340 3.6825 3.6825 3.9597 3.9597 4.0892 4.0892 4.1530 4.1530 4.6208 4.6208 4.6424 4.6424 13.7921 13.7921 14.0987 14.0987 15.5495 15.5495 15.6335 15.6335 k = 0.3500 0.5000-0.0000 ( 7580 PWs) bands (ev): -35.8740 -35.8740 -18.4125 -18.4125 -14.7257 -14.7257 -14.6144 -14.6144 -14.4851 -14.4851 -5.0674 -5.0674 -3.2678 -3.2678 -2.8610 -2.8610 2.7454 2.7454 2.9260 2.9260 3.1619 3.1619 3.6644 3.6644 3.9292 3.9292 4.1076 4.1076 4.1749 4.1749 4.6328 4.6328 4.6487 4.6487 13.8285 13.8285 14.0488 14.0488 15.5670 15.5670 15.6718 15.6718 k = 0.3625 0.5000-0.0000 ( 7576 PWs) bands (ev): -35.8739 -35.8739 -18.4091 -18.4091 -14.7172 -14.7172 -14.6184 -14.6184 -14.4938 -14.4938 -5.0731 -5.0731 -3.2798 -3.2798 -2.8598 -2.8598 2.7255 2.7255 2.9307 2.9307 3.1904 3.1904 3.6473 3.6473 3.8981 3.8981 4.1252 4.1252 4.1959 4.1959 4.6436 4.6436 4.6545 4.6545 13.8633 13.8633 14.0023 14.0023 15.5803 15.5803 15.6816 15.6816 k = 0.3750 0.5000-0.0000 ( 7578 PWs) bands (ev): -35.8739 -35.8739 -18.4058 -18.4058 -14.7087 -14.7087 -14.6221 -14.6221 -14.5026 -14.5026 -5.0784 -5.0784 -3.2910 -3.2910 -2.8586 -2.8586 2.7072 2.7072 2.9350 2.9350 3.2195 3.2195 3.6314 3.6314 3.8666 3.8666 4.1417 4.1417 4.2158 4.2158 4.6529 4.6529 4.6600 4.6600 13.8961 13.8961 13.9593 13.9593 15.5917 15.5917 15.6870 15.6870 k = 0.3875 0.5000-0.0000 ( 7574 PWs) bands (ev): -35.8738 -35.8738 -18.4029 -18.4029 -14.7001 -14.7001 -14.6255 -14.6255 -14.5114 -14.5114 -5.0833 -5.0833 -3.3013 -3.3013 -2.8574 -2.8574 2.6904 2.6904 2.9388 2.9388 3.2492 3.2492 3.6167 3.6167 3.8346 3.8346 4.1572 4.1572 4.2346 4.2346 4.6599 4.6599 4.6663 4.6663 13.9194 13.9194 13.9275 13.9275 15.6015 15.6015 15.6912 15.6912 k = 0.4000 0.5000-0.0000 ( 7580 PWs) bands (ev): -35.8738 -35.8738 -18.4002 -18.4002 -14.6916 -14.6916 -14.6286 -14.6286 -14.5201 -14.5201 -5.0878 -5.0878 -3.3107 -3.3107 -2.8563 -2.8563 2.6753 2.6753 2.9421 2.9421 3.2795 3.2795 3.6032 3.6032 3.8023 3.8023 4.1715 4.1715 4.2519 4.2519 4.6645 4.6645 4.6734 4.6734 13.8843 13.8843 13.9553 13.9553 15.6100 15.6100 15.6951 15.6951 k = 0.4125 0.5000-0.0000 ( 7580 PWs) bands (ev): -35.8738 -35.8738 -18.3977 -18.3977 -14.6831 -14.6831 -14.6314 -14.6314 -14.5288 -14.5288 -5.0919 -5.0919 -3.3190 -3.3190 -2.8552 -2.8552 2.6619 2.6619 2.9451 2.9451 3.3103 3.3103 3.5912 3.5912 3.7697 3.7697 4.1845 4.1845 4.2676 4.2676 4.6677 4.6677 4.6802 4.6802 13.8527 13.8527 13.9810 13.9810 15.6171 15.6171 15.6987 15.6987 k = 0.4250 0.5000-0.0000 ( 7580 PWs) bands (ev): -35.8738 -35.8738 -18.3956 -18.3956 -14.6747 -14.6747 -14.6339 -14.6339 -14.5374 -14.5374 -5.0955 -5.0955 -3.3264 -3.3264 -2.8543 -2.8543 2.6502 2.6502 2.9476 2.9476 3.3415 3.3415 3.5806 3.5806 3.7368 3.7368 4.1960 4.1960 4.2817 4.2817 4.6701 4.6701 4.6862 4.6862 13.8251 13.8251 14.0037 14.0037 15.6229 15.6229 15.7022 15.7022 k = 0.4375 0.5000-0.0000 ( 7588 PWs) bands (ev): -35.8737 -35.8737 -18.3937 -18.3937 -14.6667 -14.6667 -14.6360 -14.6360 -14.5456 -14.5456 -5.0985 -5.0985 -3.3326 -3.3326 -2.8535 -2.8535 2.6402 2.6402 2.9497 2.9497 3.3731 3.3731 3.5715 3.5715 3.7038 3.7038 4.2059 4.2059 4.2938 4.2938 4.6720 4.6720 4.6914 4.6914 13.8016 13.8016 14.0234 14.0234 15.6276 15.6276 15.7054 15.7054 k = 0.4500 0.5000-0.0000 ( 7592 PWs) bands (ev): -35.8737 -35.8737 -18.3922 -18.3922 -14.6591 -14.6591 -14.6376 -14.6376 -14.5533 -14.5533 -5.1010 -5.1010 -3.3378 -3.3378 -2.8528 -2.8528 2.6320 2.6320 2.9514 2.9514 3.4050 3.4050 3.5640 3.5640 3.6708 3.6708 4.2142 4.2142 4.3040 4.3040 4.6733 4.6733 4.6956 4.6956 13.7822 13.7822 14.0397 14.0397 15.6312 15.6312 15.7082 15.7082 k = 0.4625 0.5000-0.0000 ( 7596 PWs) bands (ev): -35.8737 -35.8737 -18.3910 -18.3910 -14.6524 -14.6524 -14.6389 -14.6389 -14.5603 -14.5603 -5.1030 -5.1030 -3.3418 -3.3418 -2.8522 -2.8522 2.6256 2.6256 2.9527 2.9527 3.4372 3.4372 3.5582 3.5582 3.6377 3.6377 4.2208 4.2208 4.3120 4.3120 4.6743 4.6743 4.6989 4.6989 13.7671 13.7671 14.0526 14.0526 15.6339 15.6339 15.7106 15.7106 k = 0.4750 0.5000-0.0000 ( 7596 PWs) bands (ev): -35.8737 -35.8737 -18.3901 -18.3901 -14.6470 -14.6470 -14.6395 -14.6395 -14.5661 -14.5661 -5.1045 -5.1045 -3.3447 -3.3447 -2.8518 -2.8518 2.6211 2.6211 2.9536 2.9536 3.4694 3.4694 3.5539 3.5539 3.6048 3.6048 4.2255 4.2255 4.3179 4.3179 4.6749 4.6749 4.7013 4.7013 13.7563 13.7563 14.0620 14.0620 15.6358 15.6358 15.7123 15.7123 k = 0.4875 0.5000-0.0000 ( 7592 PWs) bands (ev): -35.8737 -35.8737 -18.3896 -18.3896 -14.6441 -14.6441 -14.6392 -14.6392 -14.5700 -14.5700 -5.1053 -5.1053 -3.3465 -3.3465 -2.8515 -2.8515 2.6183 2.6183 2.9542 2.9542 3.5010 3.5010 3.5514 3.5514 3.5729 3.5729 4.2283 4.2283 4.3214 4.3214 4.6752 4.6752 4.7027 4.7027 13.7498 13.7498 14.0676 14.0676 15.6369 15.6369 15.7134 15.7134 k = 0.5000 0.5000-0.0000 ( 7532 PWs) bands (ev): -35.8737 -35.8737 -18.3894 -18.3894 -14.6434 -14.6434 -14.6387 -14.6387 -14.5714 -14.5714 -5.1056 -5.1056 -3.3470 -3.3470 -2.8515 -2.8515 2.6174 2.6174 2.9544 2.9544 3.5231 3.5231 3.5491 3.5491 3.5521 3.5521 4.2293 4.2293 4.3226 4.3226 4.6754 4.6754 4.7032 4.7032 13.7476 13.7476 14.0695 14.0695 15.6372 15.6372 15.7137 15.7137 k = 0.5000 0.5000-0.0000 ( 7532 PWs) bands (ev): -35.8737 -35.8737 -18.3894 -18.3894 -14.6434 -14.6434 -14.6387 -14.6387 -14.5714 -14.5714 -5.1056 -5.1056 -3.3470 -3.3470 -2.8515 -2.8515 2.6174 2.6174 2.9544 2.9544 3.5231 3.5231 3.5491 3.5491 3.5521 3.5521 4.2293 4.2293 4.3226 4.3226 4.6754 4.6754 4.7032 4.7032 13.7476 13.7476 14.0695 14.0695 15.6372 15.6372 15.7137 15.7137 k = 0.4911 0.4911-0.0000 ( 7588 PWs) bands (ev): -35.8737 -35.8737 -18.3896 -18.3896 -14.6441 -14.6441 -14.6392 -14.6392 -14.5699 -14.5699 -5.1053 -5.1053 -3.3464 -3.3464 -2.8515 -2.8515 2.6183 2.6183 2.9542 2.9542 3.5009 3.5009 3.5509 3.5509 3.5735 3.5735 4.2283 4.2283 4.3214 4.3214 4.6752 4.6752 4.7027 4.7027 13.7498 13.7498 14.0675 14.0675 15.6369 15.6369 15.7134 15.7134 k = 0.4821 0.4821-0.0000 ( 7588 PWs) bands (ev): -35.8737 -35.8737 -18.3901 -18.3901 -14.6471 -14.6471 -14.6395 -14.6395 -14.5660 -14.5660 -5.1044 -5.1044 -3.3447 -3.3447 -2.8518 -2.8518 2.6211 2.6211 2.9536 2.9536 3.4696 3.4696 3.5521 3.5521 3.6066 3.6066 4.2254 4.2254 4.3178 4.3178 4.6744 4.6744 4.7017 4.7017 13.7564 13.7564 14.0618 14.0618 15.6357 15.6357 15.7123 15.7123 k = 0.4732 0.4732-0.0000 ( 7588 PWs) bands (ev): -35.8737 -35.8737 -18.3910 -18.3910 -14.6526 -14.6526 -14.6388 -14.6388 -14.5602 -14.5602 -5.1030 -5.1030 -3.3417 -3.3417 -2.8522 -2.8522 2.6257 2.6257 2.9527 2.9527 3.4382 3.4382 3.5539 3.5539 3.6411 3.6411 4.2206 4.2206 4.3119 4.3119 4.6720 4.6720 4.7011 4.7011 13.7671 13.7671 14.0525 14.0525 15.6338 15.6338 15.7104 15.7104 k = 0.4643 0.4643-0.0000 ( 7576 PWs) bands (ev): -35.8737 -35.8737 -18.3923 -18.3923 -14.6593 -14.6593 -14.6374 -14.6374 -14.5532 -14.5532 -5.1010 -5.1010 -3.3376 -3.3376 -2.8528 -2.8528 2.6320 2.6320 2.9516 2.9516 3.4074 3.4074 3.5566 3.5566 3.6763 3.6763 4.2141 4.2141 4.3038 4.3038 4.6668 4.6668 4.7019 4.7019 13.7816 13.7816 14.0399 14.0399 15.6311 15.6311 15.7079 15.7079 k = 0.4554 0.4554-0.0000 ( 7576 PWs) bands (ev): -35.8737 -35.8737 -18.3938 -18.3938 -14.6669 -14.6669 -14.6356 -14.6356 -14.5455 -14.5455 -5.0984 -5.0984 -3.3324 -3.3324 -2.8535 -2.8535 2.6399 2.6399 2.9504 2.9504 3.3773 3.3773 3.5599 3.5599 3.7119 3.7119 4.2058 4.2058 4.2937 4.2937 4.6585 4.6585 4.7047 4.7047 13.7990 13.7990 14.0246 14.0246 15.6274 15.6274 15.7048 15.7048 k = 0.4464 0.4464-0.0000 ( 7580 PWs) bands (ev): -35.8738 -35.8738 -18.3958 -18.3958 -14.6748 -14.6748 -14.6333 -14.6333 -14.5375 -14.5375 -5.0954 -5.0954 -3.3261 -3.3261 -2.8544 -2.8544 2.6492 2.6492 2.9491 2.9491 3.3482 3.3482 3.5640 3.5640 3.7478 3.7478 4.1960 4.1960 4.2817 4.2817 4.6472 4.6472 4.7089 4.7089 13.8180 13.8180 14.0080 14.0080 15.6227 15.6227 15.7011 15.7011 k = 0.4375 0.4375-0.0000 ( 7578 PWs) bands (ev): -35.8738 -35.8738 -18.3981 -18.3981 -14.6829 -14.6829 -14.6306 -14.6306 -14.5292 -14.5292 -5.0919 -5.0919 -3.3188 -3.3188 -2.8555 -2.8555 2.6596 2.6596 2.9481 2.9481 3.3199 3.3199 3.5688 3.5688 3.7840 3.7840 4.1848 4.1848 4.2680 4.2680 4.6335 4.6335 4.7142 4.7142 13.8356 13.8356 13.9928 13.9928 15.6169 15.6169 15.6968 15.6968 k = 0.4286 0.4286-0.0000 ( 7566 PWs) bands (ev): -35.8738 -35.8738 -18.4007 -18.4007 -14.6910 -14.6910 -14.6275 -14.6275 -14.5209 -14.5209 -5.0879 -5.0879 -3.3106 -3.3106 -2.8566 -2.8566 2.6708 2.6708 2.9477 2.9477 3.2927 3.2927 3.5743 3.5743 3.8203 3.8203 4.1723 4.1723 4.2529 4.2529 4.6176 4.6176 4.7204 4.7204 13.8458 13.8458 13.9849 13.9849 15.6099 15.6099 15.6919 15.6919 k = 0.4196 0.4196-0.0000 ( 7574 PWs) bands (ev): -35.8739 -35.8739 -18.4037 -18.4037 -14.6990 -14.6990 -14.6240 -14.6240 -14.5126 -14.5126 -5.0836 -5.0836 -3.3014 -3.3014 -2.8579 -2.8579 2.6824 2.6824 2.9482 2.9482 3.2665 3.2665 3.5805 3.5805 3.8567 3.8567 4.1588 4.1588 4.2365 4.2365 4.5999 4.5999 4.7270 4.7270 13.8410 13.8410 13.9914 13.9914 15.6015 15.6015 15.6863 15.6863 k = 0.4107 0.4107-0.0000 ( 7568 PWs) bands (ev): -35.8739 -35.8739 -18.4070 -18.4070 -14.7069 -14.7069 -14.6201 -14.6201 -14.5045 -14.5045 -5.0789 -5.0789 -3.2914 -3.2914 -2.8593 -2.8593 2.6938 2.6938 2.9502 2.9502 3.2415 3.2415 3.5873 3.5873 3.8930 3.8930 4.1445 4.1445 4.2190 4.2190 4.5805 4.5805 4.7341 4.7341 13.8205 13.8205 14.0132 14.0132 15.5919 15.5919 15.6798 15.6798 k = 0.4018 0.4018-0.0000 ( 7564 PWs) bands (ev): -35.8739 -35.8739 -18.4106 -18.4106 -14.7144 -14.7144 -14.6158 -14.6158 -14.4965 -14.4965 -5.0740 -5.0740 -3.2808 -3.2808 -2.8608 -2.8608 2.7043 2.7043 2.9544 2.9544 3.2175 3.2175 3.5949 3.5949 3.9292 3.9292 4.1294 4.1294 4.2006 4.2006 4.5597 4.5597 4.7414 4.7414 13.7891 13.7891 14.0446 14.0446 15.5808 15.5808 15.6717 15.6717 k = 0.3929 0.3929-0.0000 ( 7568 PWs) bands (ev): -35.8740 -35.8740 -18.4146 -18.4146 -14.7217 -14.7217 -14.6112 -14.6112 -14.4887 -14.4887 -5.0688 -5.0688 -3.2694 -3.2694 -2.8624 -2.8624 2.7132 2.7132 2.9614 2.9614 3.1948 3.1948 3.6030 3.6030 3.9651 3.9651 4.1140 4.1140 4.1815 4.1815 4.5376 4.5376 4.7488 4.7488 13.7511 13.7511 14.0816 14.0816 15.5682 15.5682 15.6603 15.6603 k = 0.3839 0.3839-0.0000 ( 7572 PWs) bands (ev): -35.8740 -35.8740 -18.4189 -18.4189 -14.7286 -14.7286 -14.6062 -14.6062 -14.4811 -14.4811 -5.0634 -5.0634 -3.2576 -3.2576 -2.8641 -2.8641 2.7200 2.7200 2.9717 2.9717 3.1734 3.1734 3.6118 3.6118 4.0001 4.0001 4.0985 4.0985 4.1622 4.1622 4.5147 4.5147 4.7563 4.7563 13.7084 13.7084 14.1215 14.1215 15.5536 15.5536 15.6366 15.6366 k = 0.3750 0.3750-0.0000 ( 7565 PWs) bands (ev): -35.8741 -35.8741 -18.4235 -18.4235 -14.7351 -14.7351 -14.6009 -14.6009 -14.4738 -14.4738 -5.0579 -5.0579 -3.2454 -3.2454 -2.8658 -2.8658 2.7242 2.7242 2.9859 2.9859 3.1532 3.1532 3.6212 3.6212 4.0324 4.0324 4.0845 4.0845 4.1430 4.1430 4.4910 4.4910 4.7638 4.7638 13.6620 13.6620 14.1630 14.1630 15.5293 15.5293 15.5675 15.5675 k = 0.3661 0.3661-0.0000 ( 7569 PWs) bands (ev): -35.8741 -35.8741 -18.4284 -18.4284 -14.7412 -14.7412 -14.5953 -14.5953 -14.4667 -14.4667 -5.0523 -5.0523 -3.2329 -3.2329 -2.8676 -2.8676 2.7258 2.7258 3.0037 3.0037 3.1346 3.1346 3.6311 3.6311 4.0485 4.0485 4.0845 4.0845 4.1253 4.1253 4.4669 4.4669 4.7712 4.7712 13.6127 13.6127 14.2051 14.2051 15.4193 15.4193 15.5292 15.5292 k = 0.3571 0.3571-0.0000 ( 7569 PWs) bands (ev): -35.8742 -35.8742 -18.4335 -18.4335 -14.7469 -14.7469 -14.5894 -14.5894 -14.4599 -14.4599 -5.0467 -5.0467 -3.2202 -3.2202 -2.8694 -2.8694 2.7248 2.7248 3.0247 3.0247 3.1179 3.1179 3.6416 3.6416 4.0366 4.0366 4.0975 4.0975 4.1221 4.1221 4.4425 4.4425 4.7784 4.7784 13.5608 13.5608 14.2468 14.2468 15.2766 15.2766 15.5105 15.5105 k = 0.3482 0.3482-0.0000 ( 7575 PWs) bands (ev): -35.8742 -35.8742 -18.4390 -18.4390 -14.7520 -14.7520 -14.5832 -14.5832 -14.4534 -14.4534 -5.0411 -5.0411 -3.2074 -3.2074 -2.8712 -2.8712 2.7219 2.7219 3.0469 3.0469 3.1048 3.1048 3.6526 3.6526 4.0170 4.0170 4.0859 4.0859 4.1506 4.1506 4.4182 4.4182 4.7855 4.7855 13.5067 13.5067 14.2874 14.2874 15.1302 15.1302 15.4920 15.4920 k = 0.3393 0.3393-0.0000 ( 7583 PWs) bands (ev): -35.8743 -35.8743 -18.4447 -18.4447 -14.7567 -14.7567 -14.5768 -14.5768 -14.4472 -14.4472 -5.0356 -5.0356 -3.1948 -3.1948 -2.8730 -2.8730 2.7173 2.7173 3.0618 3.0618 3.1031 3.1031 3.6640 3.6640 3.9944 3.9944 4.0727 4.0727 4.1836 4.1836 4.3942 4.3942 4.7925 4.7925 13.4506 13.4506 14.3260 14.3260 14.9833 14.9833 15.4728 15.4728 k = 0.3304 0.3304-0.0000 ( 7587 PWs) bands (ev): -35.8744 -35.8744 -18.4507 -18.4507 -14.7609 -14.7609 -14.5701 -14.5701 -14.4413 -14.4413 -5.0302 -5.0302 -3.1824 -3.1824 -2.8749 -2.8749 2.7118 2.7118 3.0586 3.0586 3.1235 3.1235 3.6759 3.6759 3.9692 3.9692 4.0617 4.0617 4.2169 4.2169 4.3706 4.3706 4.7992 4.7992 13.3928 13.3928 14.3617 14.3617 14.8370 14.8370 15.4528 15.4528 k = 0.3214 0.3214-0.0000 ( 7587 PWs) bands (ev): -35.8744 -35.8744 -18.4569 -18.4569 -14.7646 -14.7646 -14.5631 -14.5631 -14.4357 -14.4357 -5.0250 -5.0250 -3.1703 -3.1703 -2.8768 -2.8768 2.7056 2.7056 3.0485 3.0485 3.1541 3.1541 3.6882 3.6882 3.9418 3.9418 4.0531 4.0531 4.2499 4.2499 4.3477 4.3477 4.8056 4.8056 13.3335 13.3335 14.3932 14.3932 14.6926 14.6926 15.4321 15.4321 k = 0.3125 0.3125-0.0000 ( 7583 PWs) bands (ev): -35.8745 -35.8745 -18.4634 -18.4634 -14.7678 -14.7678 -14.5560 -14.5560 -14.4304 -14.4304 -5.0200 -5.0200 -3.1587 -3.1587 -2.8787 -2.8787 2.6995 2.6995 3.0376 3.0376 3.1883 3.1883 3.7009 3.7009 3.9125 3.9125 4.0472 4.0472 4.2822 4.2822 4.3259 4.3259 4.8119 4.8119 13.2728 13.2728 14.4160 14.4160 14.5541 14.5541 15.4105 15.4105 k = 0.3036 0.3036-0.0000 ( 7575 PWs) bands (ev): -35.8746 -35.8746 -18.4700 -18.4700 -14.7705 -14.7705 -14.5487 -14.5487 -14.4253 -14.4253 -5.0153 -5.0153 -3.1476 -3.1476 -2.8807 -2.8807 2.6936 2.6936 3.0274 3.0274 3.2245 3.2245 3.7139 3.7139 3.8817 3.8817 4.0439 4.0439 4.3025 4.3025 4.3165 4.3165 4.8178 4.8178 13.2111 13.2111 14.3787 14.3787 14.4724 14.4724 15.3883 15.3883 k = 0.2946 0.2946-0.0000 ( 7575 PWs) bands (ev): -35.8746 -35.8746 -18.4768 -18.4768 -14.7726 -14.7726 -14.5412 -14.5412 -14.4206 -14.4206 -5.0109 -5.0109 -3.1372 -3.1372 -2.8828 -2.8828 2.6884 2.6884 3.0180 3.0180 3.2620 3.2620 3.7270 3.7270 3.8496 3.8496 4.0433 4.0433 4.2837 4.2837 4.3465 4.3465 4.8236 4.8236 13.1483 13.1483 14.2501 14.2501 14.4784 14.4784 15.3655 15.3655 k = 0.2857 0.2857-0.0000 ( 7573 PWs) bands (ev): -35.8747 -35.8747 -18.4838 -18.4838 -14.7742 -14.7742 -14.5336 -14.5336 -14.4161 -14.4161 -5.0068 -5.0068 -3.1275 -3.1275 -2.8850 -2.8850 2.6841 2.6841 3.0096 3.0096 3.3002 3.3002 3.7400 3.7400 3.8168 3.8168 4.0455 4.0455 4.2647 4.2647 4.3770 4.3770 4.8290 4.8290 13.0848 13.0848 14.1127 14.1127 14.4891 14.4891 15.3421 15.3421 k = 0.2768 0.2768-0.0000 ( 7557 PWs) bands (ev): -35.8748 -35.8748 -18.4909 -18.4909 -14.7754 -14.7754 -14.5258 -14.5258 -14.4118 -14.4118 -5.0031 -5.0031 -3.1185 -3.1185 -2.8874 -2.8874 2.6811 2.6811 3.0022 3.0022 3.3389 3.3389 3.7508 3.7508 3.7854 3.7854 4.0504 4.0504 4.2467 4.2467 4.4069 4.4069 4.8342 4.8342 13.0207 13.0207 13.9759 13.9759 14.4947 14.4947 15.3182 15.3182 k = 0.2679 0.2679-0.0000 ( 7557 PWs) bands (ev): -35.8749 -35.8749 -18.4982 -18.4982 -14.7760 -14.7760 -14.5180 -14.5180 -14.4079 -14.4079 -4.9997 -4.9997 -3.1103 -3.1103 -2.8899 -2.8899 2.6796 2.6796 2.9959 2.9959 3.3777 3.3777 3.7400 3.7400 3.7751 3.7751 4.0583 4.0583 4.2299 4.2299 4.4360 4.4360 4.8391 4.8391 12.9561 12.9561 13.8408 13.8408 14.4935 14.4935 15.2939 15.2939 k = 0.2589 0.2589-0.0000 ( 7565 PWs) bands (ev): -35.8749 -35.8749 -18.5055 -18.5055 -14.7762 -14.7762 -14.5101 -14.5101 -14.4042 -14.4042 -4.9967 -4.9967 -3.1030 -3.1030 -2.8928 -2.8928 2.6797 2.6797 2.9905 2.9905 3.4161 3.4161 3.7073 3.7073 3.7864 3.7864 4.0693 4.0693 4.2141 4.2141 4.4643 4.4643 4.8438 4.8438 12.8911 12.8911 13.7079 13.7079 14.4848 14.4848 15.2693 15.2693 k = 0.2500 0.2500-0.0000 ( 7549 PWs) bands (ev): -35.8750 -35.8750 -18.5130 -18.5130 -14.7760 -14.7760 -14.5022 -14.5022 -14.4006 -14.4006 -4.9942 -4.9942 -3.0964 -3.0964 -2.8960 -2.8960 2.6816 2.6816 2.9860 2.9860 3.4539 3.4539 3.6720 3.6720 3.8001 3.8001 4.0833 4.0833 4.1994 4.1994 4.4918 4.4918 4.8483 4.8483 12.8260 12.8260 13.5776 13.5776 14.4682 14.4682 15.2443 15.2443 k = 0.2411 0.2411-0.0000 ( 7557 PWs) bands (ev): -35.8751 -35.8751 -18.5204 -18.5204 -14.7753 -14.7753 -14.4942 -14.4942 -14.3974 -14.3974 -4.9920 -4.9920 -3.0906 -3.0906 -2.8995 -2.8995 2.6854 2.6854 2.9825 2.9825 3.4908 3.4908 3.6362 3.6362 3.8143 3.8143 4.1006 4.1006 4.1857 4.1857 4.5183 4.5183 4.8525 4.8525 12.7608 12.7608 13.4499 13.4499 14.4433 14.4433 15.2192 15.2192 k = 0.2321 0.2321-0.0000 ( 7557 PWs) bands (ev): -35.8752 -35.8752 -18.5279 -18.5279 -14.7743 -14.7743 -14.4863 -14.4863 -14.3943 -14.3943 -4.9903 -4.9903 -3.0856 -3.0856 -2.9035 -2.9035 2.6911 2.6911 2.9799 2.9799 3.5262 3.5262 3.6006 3.6006 3.8287 3.8287 4.1211 4.1211 4.1731 4.1731 4.5440 4.5440 4.8565 4.8565 12.6957 12.6957 13.3252 13.3252 14.4104 14.4104 15.1938 15.1938 k = 0.2232 0.2232-0.0000 ( 7561 PWs) bands (ev): -35.8752 -35.8752 -18.5355 -18.5355 -14.7729 -14.7729 -14.4783 -14.4783 -14.3914 -14.3914 -4.9889 -4.9889 -3.0813 -3.0813 -2.9080 -2.9080 2.6987 2.6987 2.9781 2.9781 3.5533 3.5533 3.5722 3.5722 3.8431 3.8431 4.1447 4.1447 4.1615 4.1615 4.5687 4.5687 4.8603 4.8603 12.6309 12.6309 13.2036 13.2036 14.3696 14.3696 15.1684 15.1684 k = 0.2143 0.2143-0.0000 ( 7557 PWs) bands (ev): -35.8753 -35.8753 -18.5429 -18.5429 -14.7712 -14.7712 -14.4705 -14.4705 -14.3887 -14.3887 -4.9880 -4.9880 -3.0776 -3.0776 -2.9130 -2.9130 2.7081 2.7081 2.9771 2.9771 3.5265 3.5265 3.5966 3.5966 3.8575 3.8575 4.1507 4.1507 4.1715 4.1715 4.5925 4.5925 4.8640 4.8640 12.5664 12.5664 13.0853 13.0853 14.3215 14.3215 15.1430 15.1430 k = 0.2054 0.2054-0.0000 ( 7557 PWs) bands (ev): -35.8754 -35.8754 -18.5504 -18.5504 -14.7691 -14.7691 -14.4627 -14.4627 -14.3861 -14.3861 -4.9875 -4.9875 -3.0745 -3.0745 -2.9185 -2.9185 2.7192 2.7192 2.9769 2.9769 3.4919 3.4919 3.6279 3.6279 3.8718 3.8718 4.1409 4.1409 4.2012 4.2012 4.6153 4.6153 4.8675 4.8675 12.5024 12.5024 12.9703 12.9703 14.2668 14.2668 15.1177 15.1177 k = 0.1964 0.1964-0.0000 ( 7559 PWs) bands (ev): -35.8754 -35.8754 -18.5577 -18.5577 -14.7669 -14.7669 -14.4550 -14.4550 -14.3837 -14.3837 -4.9874 -4.9874 -3.0719 -3.0719 -2.9246 -2.9246 2.7320 2.7320 2.9774 2.9774 3.4576 3.4576 3.6582 3.6582 3.8860 3.8860 4.1320 4.1320 4.2334 4.2334 4.6371 4.6371 4.8708 4.8708 12.4391 12.4391 12.8589 12.8589 14.2065 14.2065 15.0925 15.0925 k = 0.1875 0.1875-0.0000 ( 7557 PWs) bands (ev): -35.8755 -35.8755 -18.5650 -18.5650 -14.7643 -14.7643 -14.4475 -14.4475 -14.3814 -14.3814 -4.9876 -4.9876 -3.0698 -3.0698 -2.9313 -2.9313 2.7461 2.7461 2.9785 2.9785 3.4240 3.4240 3.6873 3.6873 3.8999 3.8999 4.1239 4.1239 4.2680 4.2680 4.6580 4.6580 4.8741 4.8741 12.3765 12.3765 12.7512 12.7512 14.1414 14.1414 15.0676 15.0676 k = 0.1786 0.1786-0.0000 ( 7551 PWs) bands (ev): -35.8756 -35.8756 -18.5721 -18.5721 -14.7617 -14.7617 -14.4401 -14.4401 -14.3793 -14.3793 -4.9881 -4.9881 -3.0682 -3.0682 -2.9384 -2.9384 2.7615 2.7615 2.9802 2.9802 3.3913 3.3913 3.7152 3.7152 3.9136 3.9136 4.1166 4.1166 4.3045 4.3045 4.6778 4.6778 4.8772 4.8772 12.3149 12.3149 12.6474 12.6474 14.0727 14.0727 15.0430 15.0430 k = 0.1696 0.1696-0.0000 ( 7563 PWs) bands (ev): -35.8756 -35.8756 -18.5790 -18.5790 -14.7588 -14.7588 -14.4329 -14.4329 -14.3773 -14.3773 -4.9890 -4.9890 -3.0668 -3.0668 -2.9460 -2.9460 2.7777 2.7777 2.9824 2.9824 3.3597 3.3597 3.7422 3.7422 3.9269 3.9269 4.1100 4.1100 4.3425 4.3425 4.6967 4.6967 4.8803 4.8803 12.2544 12.2544 12.5475 12.5475 14.0013 14.0013 15.0188 15.0188 k = 0.1607 0.1607-0.0000 ( 7559 PWs) bands (ev): -35.8757 -35.8757 -18.5858 -18.5858 -14.7559 -14.7559 -14.4259 -14.4259 -14.3754 -14.3754 -4.9902 -4.9902 -3.0658 -3.0658 -2.9540 -2.9540 2.7946 2.7946 2.9853 2.9853 3.3293 3.3293 3.7683 3.7683 3.9399 3.9399 4.1042 4.1042 4.3816 4.3816 4.7146 4.7146 4.8833 4.8833 12.1951 12.1951 12.4518 12.4518 13.9282 13.9282 14.9952 14.9952 k = 0.1518 0.1518-0.0000 ( 7555 PWs) bands (ev): -35.8758 -35.8758 -18.5924 -18.5924 -14.7529 -14.7529 -14.4191 -14.4191 -14.3735 -14.3735 -4.9916 -4.9916 -3.0650 -3.0650 -2.9623 -2.9623 2.8118 2.8118 2.9886 2.9886 3.3001 3.3001 3.7937 3.7937 3.9525 3.9525 4.0990 4.0990 4.4212 4.4212 4.7315 4.7315 4.8863 4.8863 12.1373 12.1373 12.3603 12.3603 13.8541 13.8541 14.9720 14.9720 k = 0.1429 0.1429-0.0000 ( 7559 PWs) bands (ev): -35.8758 -35.8758 -18.5987 -18.5987 -14.7498 -14.7498 -14.4126 -14.4126 -14.3718 -14.3718 -4.9932 -4.9932 -3.0645 -3.0645 -2.9709 -2.9709 2.8289 2.8289 2.9924 2.9924 3.2724 3.2724 3.8184 3.8184 3.9647 3.9647 4.0944 4.0944 4.4609 4.4609 4.7474 4.7474 4.8893 4.8893 12.0810 12.0810 12.2733 12.2733 13.7800 13.7800 14.9496 14.9496 k = 0.1339 0.1339-0.0000 ( 7555 PWs) bands (ev): -35.8759 -35.8759 -18.6048 -18.6048 -14.7468 -14.7468 -14.4064 -14.4064 -14.3702 -14.3702 -4.9950 -4.9950 -3.0641 -3.0641 -2.9796 -2.9796 2.8457 2.8457 2.9967 2.9967 3.2463 3.2463 3.8425 3.8425 3.9763 3.9763 4.0905 4.0905 4.5002 4.5002 4.7625 4.7625 4.8924 4.8924 12.0265 12.0265 12.1908 12.1908 13.7066 13.7066 14.9278 14.9278 k = 0.1250 0.1250-0.0000 ( 7545 PWs) bands (ev): -35.8759 -35.8759 -18.6106 -18.6106 -14.7438 -14.7438 -14.4004 -14.4004 -14.3687 -14.3687 -4.9970 -4.9970 -3.0639 -3.0639 -2.9884 -2.9884 2.8617 2.8617 3.0015 3.0015 3.2218 3.2218 3.8661 3.8661 3.9874 3.9874 4.0871 4.0871 4.5387 4.5387 4.7768 4.7768 4.8955 4.8955 11.9740 11.9740 12.1129 12.1129 13.6347 13.6347 14.9069 14.9069 k = 0.1161 0.1161-0.0000 ( 7557 PWs) bands (ev): -35.8760 -35.8760 -18.6161 -18.6161 -14.7408 -14.7408 -14.3948 -14.3948 -14.3672 -14.3672 -4.9990 -4.9990 -3.0638 -3.0638 -2.9971 -2.9971 2.8766 2.8766 3.0069 3.0069 3.1990 3.1990 3.8890 3.8890 3.9979 3.9979 4.0842 4.0842 4.5759 4.5759 4.7903 4.7903 4.8986 4.8986 11.9237 11.9237 12.0398 12.0398 13.5647 13.5647 14.8867 14.8867 k = 0.1071 0.1071-0.0000 ( 7569 PWs) bands (ev): -35.8760 -35.8760 -18.6213 -18.6213 -14.7380 -14.7380 -14.3895 -14.3895 -14.3658 -14.3658 -5.0011 -5.0011 -3.0637 -3.0637 -3.0057 -3.0057 2.8901 2.8901 3.0127 3.0127 3.1782 3.1782 3.9112 3.9112 4.0078 4.0078 4.0818 4.0818 4.6113 4.6113 4.8034 4.8034 4.9018 4.9018 11.8757 11.8757 11.9716 11.9716 13.4974 13.4974 14.8676 14.8676 k = 0.0982 0.0982-0.0000 ( 7571 PWs) bands (ev): -35.8761 -35.8761 -18.6261 -18.6261 -14.7353 -14.7353 -14.3845 -14.3845 -14.3646 -14.3646 -5.0033 -5.0033 -3.0638 -3.0638 -3.0140 -3.0140 2.9018 2.9018 3.0191 3.0191 3.1592 3.1592 3.9327 3.9327 4.0169 4.0169 4.0799 4.0799 4.6442 4.6442 4.8161 4.8161 4.9050 4.9050 11.8304 11.8304 11.9084 11.9084 13.4334 13.4334 14.8494 14.8494 k = 0.0893 0.0893-0.0000 ( 7569 PWs) bands (ev): -35.8761 -35.8761 -18.6306 -18.6306 -14.7327 -14.7327 -14.3799 -14.3799 -14.3634 -14.3634 -5.0054 -5.0054 -3.0639 -3.0639 -3.0220 -3.0220 2.9117 2.9117 3.0260 3.0260 3.1424 3.1424 3.9531 3.9531 4.0253 4.0253 4.0785 4.0785 4.6742 4.6742 4.8287 4.8287 4.9082 4.9082 11.7879 11.7879 11.8504 11.8504 13.3731 13.3731 14.8323 14.8323 k = 0.0804 0.0804-0.0000 ( 7569 PWs) bands (ev): -35.8762 -35.8762 -18.6347 -18.6347 -14.7303 -14.7303 -14.3757 -14.3757 -14.3623 -14.3623 -5.0074 -5.0074 -3.0640 -3.0640 -3.0295 -3.0295 2.9195 2.9195 3.0331 3.0331 3.1276 3.1276 3.9724 3.9724 4.0329 4.0329 4.0775 4.0775 4.7008 4.7008 4.8415 4.8415 4.9114 4.9114 11.7485 11.7485 11.7975 11.7975 13.3170 13.3170 14.8165 14.8165 k = 0.0714 0.0714-0.0000 ( 7581 PWs) bands (ev): -35.8762 -35.8762 -18.6385 -18.6385 -14.7281 -14.7281 -14.3719 -14.3719 -14.3613 -14.3613 -5.0094 -5.0094 -3.0642 -3.0642 -3.0365 -3.0365 2.9255 2.9255 3.0404 3.0404 3.1149 3.1149 3.9903 3.9903 4.0397 4.0397 4.0770 4.0770 4.7236 4.7236 4.8546 4.8546 4.9145 4.9145 11.7124 11.7124 11.7499 11.7499 13.2656 13.2656 14.8018 14.8018 k = 0.0625 0.0625-0.0000 ( 7577 PWs) bands (ev): -35.8762 -35.8762 -18.6418 -18.6418 -14.7262 -14.7262 -14.3686 -14.3686 -14.3604 -14.3604 -5.0112 -5.0112 -3.0644 -3.0644 -3.0429 -3.0429 2.9296 2.9296 3.0475 3.0475 3.1042 3.1042 4.0065 4.0065 4.0454 4.0454 4.0772 4.0772 4.7423 4.7423 4.8681 4.8681 4.9174 4.9174 11.6799 11.6799 11.7078 11.7078 13.2193 13.2193 14.7886 14.7886 k = 0.0536 0.0536-0.0000 ( 7577 PWs) bands (ev): -35.8763 -35.8763 -18.6447 -18.6447 -14.7244 -14.7244 -14.3656 -14.3656 -14.3596 -14.3596 -5.0128 -5.0128 -3.0645 -3.0645 -3.0486 -3.0486 2.9323 2.9323 3.0542 3.0542 3.0956 3.0956 4.0209 4.0209 4.0501 4.0501 4.0779 4.0779 4.7572 4.7572 4.8815 4.8815 4.9201 4.9201 11.6511 11.6511 11.6711 11.6711 13.1784 13.1784 14.7769 14.7769 k = 0.0446 0.0446-0.0000 ( 7571 PWs) bands (ev): -35.8763 -35.8763 -18.6472 -18.6472 -14.7229 -14.7229 -14.3631 -14.3631 -14.3589 -14.3589 -5.0142 -5.0142 -3.0647 -3.0647 -3.0535 -3.0535 2.9338 2.9338 3.0603 3.0603 3.0887 3.0887 4.0332 4.0332 4.0537 4.0537 4.0793 4.0793 4.7686 4.7686 4.8942 4.8942 4.9226 4.9226 11.6264 11.6264 11.6399 11.6399 13.1432 13.1432 14.7667 14.7667 k = 0.0357 0.0357-0.0000 ( 7559 PWs) bands (ev): -35.8763 -35.8763 -18.6492 -18.6492 -14.7217 -14.7217 -14.3610 -14.3610 -14.3583 -14.3583 -5.0155 -5.0155 -3.0648 -3.0648 -3.0576 -3.0576 2.9344 2.9344 3.0655 3.0655 3.0835 3.0835 4.0431 4.0431 4.0563 4.0563 4.0813 4.0813 4.7771 4.7771 4.9057 4.9057 4.9246 4.9246 11.6058 11.6058 11.6143 11.6143 13.1141 13.1141 14.7583 14.7583 k = 0.0268 0.0268-0.0000 ( 7559 PWs) bands (ev): -35.8763 -35.8763 -18.6508 -18.6508 -14.7207 -14.7207 -14.3594 -14.3594 -14.3579 -14.3579 -5.0164 -5.0164 -3.0649 -3.0649 -3.0608 -3.0608 2.9345 2.9345 3.0697 3.0697 3.0798 3.0798 4.0506 4.0506 4.0579 4.0579 4.0836 4.0836 4.7832 4.7832 4.9153 4.9153 4.9263 4.9263 11.5897 11.5897 11.5943 11.5943 13.0912 13.0912 14.7516 14.7516 k = 0.0179 0.0179-0.0000 ( 7529 PWs) bands (ev): -35.8763 -35.8763 -18.6519 -18.6519 -14.7200 -14.7200 -14.3582 -14.3582 -14.3576 -14.3576 -5.0171 -5.0171 -3.0650 -3.0650 -3.0632 -3.0632 2.9344 2.9344 3.0728 3.0728 3.0772 3.0772 4.0558 4.0558 4.0590 4.0590 4.0858 4.0858 4.7873 4.7873 4.9225 4.9225 4.9275 4.9275 11.5780 11.5780 11.5801 11.5801 13.0748 13.0748 14.7467 14.7467 k = 0.0089 0.0089-0.0000 ( 7521 PWs) bands (ev): -35.8763 -35.8763 -18.6526 -18.6526 -14.7196 -14.7196 -14.3575 -14.3575 -14.3574 -14.3574 -5.0176 -5.0176 -3.0651 -3.0651 -3.0646 -3.0646 2.9342 2.9342 3.0747 3.0747 3.0758 3.0758 4.0587 4.0587 4.0595 4.0595 4.0873 4.0873 4.7896 4.7896 4.9270 4.9270 4.9283 4.9283 11.5710 11.5710 11.5715 11.5715 13.0649 13.0649 14.7438 14.7442 k = 0.0000 0.0000 0.0000 ( 7521 PWs) bands (ev): -35.8763 -35.8763 -18.6528 -18.6528 -14.7194 -14.7194 -14.3573 -14.3573 -14.3573 -14.3573 -5.0177 -5.0177 -3.0651 -3.0651 -3.0651 -3.0651 2.9341 2.9341 3.0753 3.0753 3.0753 3.0753 4.0597 4.0597 4.0597 4.0597 4.0879 4.0879 4.7904 4.7904 4.9285 4.9285 4.9285 4.9285 11.5686 11.5686 11.5686 11.5686 13.0615 13.0615 14.7428 14.7428 k = 0.0000 0.0000 0.0000 ( 7521 PWs) bands (ev): -35.8763 -35.8763 -18.6528 -18.6528 -14.7194 -14.7194 -14.3573 -14.3573 -14.3573 -14.3573 -5.0177 -5.0177 -3.0651 -3.0651 -3.0651 -3.0651 2.9341 2.9341 3.0753 3.0753 3.0753 3.0753 4.0597 4.0597 4.0597 4.0597 4.0879 4.0879 4.7904 4.7904 4.9285 4.9285 4.9285 4.9285 11.5686 11.5686 11.5686 11.5686 13.0615 13.0615 14.7428 14.7428 k = 0.0072 0.0072 0.0072 ( 7521 PWs) bands (ev): -35.8763 -35.8763 -18.6526 -18.6526 -14.7196 -14.7196 -14.3575 -14.3575 -14.3574 -14.3574 -5.0176 -5.0176 -3.0651 -3.0651 -3.0646 -3.0646 2.9342 2.9342 3.0746 3.0746 3.0759 3.0759 4.0587 4.0587 4.0596 4.0596 4.0873 4.0873 4.7896 4.7896 4.9270 4.9270 4.9283 4.9283 11.5712 11.5712 11.5712 11.5712 13.0648 13.0648 14.7439 14.7441 k = 0.0145 0.0145 0.0145 ( 7533 PWs) bands (ev): -35.8763 -35.8763 -18.6519 -18.6519 -14.7200 -14.7200 -14.3579 -14.3579 -14.3579 -14.3579 -5.0171 -5.0171 -3.0651 -3.0651 -3.0631 -3.0631 2.9343 2.9343 3.0726 3.0726 3.0775 3.0775 4.0557 4.0557 4.0590 4.0590 4.0859 4.0859 4.7873 4.7873 4.9224 4.9224 4.9278 4.9278 11.5789 11.5789 11.5789 11.5789 13.0746 13.0746 14.7469 14.7479 k = 0.0217 0.0217 0.0217 ( 7551 PWs) bands (ev): -35.8763 -35.8763 -18.6508 -18.6508 -14.7207 -14.7207 -14.3586 -14.3586 -14.3586 -14.3586 -5.0165 -5.0165 -3.0652 -3.0652 -3.0606 -3.0606 2.9344 2.9344 3.0694 3.0694 3.0802 3.0802 4.0508 4.0508 4.0575 4.0575 4.0841 4.0841 4.7832 4.7832 4.9151 4.9151 4.9269 4.9269 11.5917 11.5917 11.5917 11.5917 13.0908 13.0908 14.7520 14.7520 k = 0.0290 0.0290 0.0290 ( 7551 PWs) bands (ev): -35.8763 -35.8763 -18.6492 -18.6492 -14.7216 -14.7216 -14.3597 -14.3597 -14.3596 -14.3596 -5.0155 -5.0155 -3.0653 -3.0653 -3.0572 -3.0572 2.9340 2.9340 3.0655 3.0655 3.0840 3.0840 4.0440 4.0440 4.0541 4.0541 4.0830 4.0830 4.7770 4.7770 4.9054 4.9054 4.9256 4.9256 11.6096 11.6096 11.6096 11.6096 13.1133 13.1133 14.7591 14.7591 k = 0.0362 0.0362 0.0362 ( 7562 PWs) bands (ev): -35.8763 -35.8763 -18.6472 -18.6472 -14.7228 -14.7228 -14.3610 -14.3610 -14.3609 -14.3609 -5.0143 -5.0143 -3.0655 -3.0655 -3.0528 -3.0528 2.9327 2.9327 3.0614 3.0614 3.0888 3.0888 4.0354 4.0354 4.0481 4.0481 4.0832 4.0832 4.7681 4.7681 4.8942 4.8942 4.9239 4.9239 11.6324 11.6324 11.6325 11.6325 13.1419 13.1419 14.7681 14.7681 k = 0.0435 0.0435 0.0435 ( 7577 PWs) bands (ev): -35.8763 -35.8763 -18.6448 -18.6448 -14.7243 -14.7243 -14.3626 -14.3626 -14.3625 -14.3625 -5.0129 -5.0129 -3.0658 -3.0658 -3.0476 -3.0476 2.9298 2.9298 3.0579 3.0579 3.0947 3.0947 4.0251 4.0251 4.0395 4.0395 4.0851 4.0851 4.7559 4.7559 4.8821 4.8821 4.9219 4.9219 11.6600 11.6600 11.6602 11.6602 13.1761 13.1761 14.7789 14.7789 k = 0.0507 0.0507 0.0507 ( 7577 PWs) bands (ev): -35.8762 -35.8762 -18.6419 -18.6419 -14.7260 -14.7260 -14.3645 -14.3645 -14.3644 -14.3644 -5.0114 -5.0114 -3.0662 -3.0662 -3.0415 -3.0415 2.9246 2.9246 3.0557 3.0557 3.1017 3.1017 4.0132 4.0132 4.0286 4.0286 4.0881 4.0881 4.7397 4.7397 4.8702 4.8702 4.9196 4.9196 11.6924 11.6924 11.6926 11.6926 13.2158 13.2158 14.7914 14.7914 k = 0.0580 0.0580 0.0580 ( 7589 PWs) bands (ev): -35.8762 -35.8762 -18.6386 -18.6386 -14.7279 -14.7279 -14.3666 -14.3666 -14.3665 -14.3665 -5.0096 -5.0096 -3.0667 -3.0667 -3.0347 -3.0347 2.9164 2.9164 3.0556 3.0556 3.1097 3.1097 4.0000 4.0000 4.0159 4.0159 4.0923 4.0923 4.7189 4.7189 4.8591 4.8591 4.9169 4.9169 11.7294 11.7294 11.7297 11.7297 13.2606 13.2606 14.8055 14.8055 k = 0.0652 0.0652 0.0652 ( 7583 PWs) bands (ev): -35.8762 -35.8762 -18.6349 -18.6349 -14.7300 -14.7300 -14.3691 -14.3691 -14.3689 -14.3689 -5.0078 -5.0078 -3.0674 -3.0674 -3.0272 -3.0272 2.9049 2.9049 3.0581 3.0581 3.1187 3.1187 3.9855 3.9855 4.0016 4.0016 4.0973 4.0973 4.6936 4.6936 4.8492 4.8492 4.9139 4.9139 11.7707 11.7707 11.7712 11.7712 13.3099 13.3099 14.8210 14.8210 k = 0.0725 0.0725 0.0725 ( 7571 PWs) bands (ev): -35.8761 -35.8761 -18.6308 -18.6308 -14.7323 -14.7323 -14.3718 -14.3718 -14.3715 -14.3715 -5.0060 -5.0060 -3.0683 -3.0683 -3.0190 -3.0190 2.8902 2.8902 3.0633 3.0633 3.1288 3.1288 3.9700 3.9700 3.9860 3.9860 4.1030 4.1030 4.6639 4.6639 4.8405 4.8405 4.9106 4.9106 11.8163 11.8163 11.8170 11.8170 13.3632 13.3632 14.8378 14.8378 k = 0.0797 0.0797 0.0797 ( 7565 PWs) bands (ev): -35.8761 -35.8761 -18.6263 -18.6263 -14.7347 -14.7347 -14.3747 -14.3747 -14.3744 -14.3744 -5.0041 -5.0041 -3.0694 -3.0694 -3.0103 -3.0103 2.8724 2.8724 3.0710 3.0710 3.1399 3.1399 3.9536 3.9536 3.9693 3.9693 4.1095 4.1095 4.6303 4.6303 4.8328 4.8328 4.9069 4.9069 11.8660 11.8660 11.8670 11.8670 13.4201 13.4201 14.8558 14.8558 k = 0.0870 0.0870 0.0870 ( 7565 PWs) bands (ev): -35.8760 -35.8760 -18.6215 -18.6215 -14.7372 -14.7372 -14.3779 -14.3779 -14.3776 -14.3776 -5.0023 -5.0023 -3.0708 -3.0708 -3.0012 -3.0012 2.8522 2.8522 3.0809 3.0809 3.1519 3.1519 3.9366 3.9366 3.9517 3.9517 4.1166 4.1166 4.5933 4.5933 4.8258 4.8258 4.9030 4.9030 11.9195 11.9195 11.9208 11.9208 13.4800 13.4800 14.8747 14.8747 k = 0.0942 0.0942 0.0942 ( 7574 PWs) bands (ev): -35.8760 -35.8760 -18.6163 -18.6163 -14.7399 -14.7399 -14.3813 -14.3813 -14.3809 -14.3809 -5.0006 -5.0006 -3.0725 -3.0725 -2.9918 -2.9918 2.8298 2.8298 3.0928 3.0928 3.1650 3.1650 3.9191 3.9191 3.9334 3.9334 4.1243 4.1243 4.5536 4.5536 4.8193 4.8193 4.8987 4.8987 11.9767 11.9767 11.9784 11.9784 13.5421 13.5421 14.8942 14.8942 k = 0.1014 0.1014 0.1014 ( 7574 PWs) bands (ev): -35.8759 -35.8759 -18.6107 -18.6107 -14.7426 -14.7426 -14.3850 -14.3850 -14.3845 -14.3845 -4.9990 -4.9990 -3.0746 -3.0746 -2.9822 -2.9822 2.8058 2.8058 3.1064 3.1064 3.1790 3.1790 3.9013 3.9013 3.9145 3.9145 4.1326 4.1326 4.5114 4.5114 4.8132 4.8132 4.8942 4.8942 12.0374 12.0374 12.0396 12.0396 13.6059 13.6059 14.9142 14.9142 k = 0.1087 0.1087 0.1087 ( 7553 PWs) bands (ev): -35.8759 -35.8759 -18.6049 -18.6049 -14.7454 -14.7454 -14.3888 -14.3888 -14.3883 -14.3883 -4.9977 -4.9977 -3.0771 -3.0771 -2.9725 -2.9725 2.7805 2.7805 3.1217 3.1217 3.1939 3.1939 3.8836 3.8836 3.8954 3.8954 4.1415 4.1415 4.4673 4.4673 4.8072 4.8072 4.8895 4.8895 12.1013 12.1013 12.1041 12.1041 13.6706 13.6706 14.9345 14.9345 k = 0.1159 0.1159 0.1159 ( 7553 PWs) bands (ev): -35.8758 -35.8758 -18.5988 -18.5988 -14.7481 -14.7481 -14.3929 -14.3929 -14.3923 -14.3923 -4.9966 -4.9966 -3.0800 -3.0800 -2.9628 -2.9628 2.7543 2.7543 3.1384 3.1384 3.2098 3.2098 3.8660 3.8660 3.8762 3.8762 4.1509 4.1509 4.4215 4.4215 4.8014 4.8014 4.8845 4.8845 12.1682 12.1682 12.1717 12.1717 13.7355 13.7355 14.9547 14.9547 k = 0.1232 0.1232 0.1232 ( 7553 PWs) bands (ev): -35.8758 -35.8758 -18.5923 -18.5923 -14.7508 -14.7508 -14.3971 -14.3971 -14.3965 -14.3965 -4.9958 -4.9958 -3.0835 -3.0835 -2.9534 -2.9534 2.7274 2.7274 3.1565 3.1565 3.2265 3.2265 3.8488 3.8488 3.8569 3.8569 4.1609 4.1609 4.3744 4.3744 4.7957 4.7957 4.8793 4.8793 12.2379 12.2379 12.2423 12.2423 13.7999 13.7999 14.9746 14.9746 k = 0.1304 0.1304 0.1304 ( 7553 PWs) bands (ev): -35.8757 -35.8757 -18.5857 -18.5857 -14.7535 -14.7535 -14.4015 -14.4015 -14.4009 -14.4009 -4.9955 -4.9955 -3.0874 -3.0874 -2.9443 -2.9443 2.7003 2.7003 3.1759 3.1759 3.2442 3.2442 3.8321 3.8321 3.8379 3.8379 4.1714 4.1714 4.3263 4.3263 4.7900 4.7900 4.8738 4.8738 12.3103 12.3103 12.3156 12.3156 13.8631 13.8631 14.9939 14.9939 k = 0.1377 0.1377 0.1377 ( 7541 PWs) bands (ev): -35.8756 -35.8756 -18.5787 -18.5787 -14.7561 -14.7561 -14.4061 -14.4061 -14.4054 -14.4054 -4.9955 -4.9955 -3.0920 -3.0920 -2.9357 -2.9357 2.6731 2.6731 3.1966 3.1966 3.2626 3.2626 3.8162 3.8162 3.8193 3.8193 4.1823 4.1823 4.2775 4.2775 4.7843 4.7843 4.8682 4.8682 12.3850 12.3850 12.3915 12.3915 13.9243 13.9243 15.0123 15.0123 k = 0.1449 0.1449 0.1449 ( 7541 PWs) bands (ev): -35.8755 -35.8755 -18.5716 -18.5716 -14.7586 -14.7586 -14.4109 -14.4109 -14.4101 -14.4101 -4.9961 -4.9961 -3.0971 -3.0971 -2.9277 -2.9277 2.6463 2.6463 3.2183 3.2183 3.2819 3.2819 3.8012 3.8012 3.8013 3.8013 4.1937 4.1937 4.2282 4.2282 4.7786 4.7786 4.8624 4.8624 12.4619 12.4619 12.4696 12.4696 13.9829 13.9829 15.0296 15.0296 k = 0.1522 0.1522 0.1522 ( 7553 PWs) bands (ev): -35.8755 -35.8755 -18.5643 -18.5643 -14.7609 -14.7609 -14.4158 -14.4158 -14.4150 -14.4150 -4.9972 -4.9972 -3.1029 -3.1029 -2.9206 -2.9206 2.6200 2.6200 3.2413 3.2413 3.3019 3.3019 3.7838 3.7838 3.7875 3.7875 4.1781 4.1781 4.2059 4.2059 4.7729 4.7729 4.8565 4.8565 12.5408 12.5408 12.5500 12.5500 14.0382 14.0382 15.0455 15.0455 k = 0.1594 0.1594 0.1594 ( 7565 PWs) bands (ev): -35.8754 -35.8754 -18.5568 -18.5568 -14.7631 -14.7631 -14.4208 -14.4208 -14.4200 -14.4200 -4.9988 -4.9988 -3.1094 -3.1094 -2.9144 -2.9144 2.5946 2.5946 3.2653 3.2653 3.3227 3.3227 3.7672 3.7672 3.7750 3.7750 4.1285 4.1285 4.2181 4.2181 4.7672 4.7672 4.8504 4.8504 12.6213 12.6213 12.6322 12.6322 14.0898 14.0898 15.0596 15.0596 k = 0.1667 0.1667 0.1667 ( 7559 PWs) bands (ev): -35.8753 -35.8753 -18.5492 -18.5492 -14.7650 -14.7650 -14.4259 -14.4259 -14.4250 -14.4250 -5.0011 -5.0011 -3.1166 -3.1166 -2.9093 -2.9093 2.5703 2.5703 3.2904 3.2904 3.3442 3.3442 3.7515 3.7515 3.7640 3.7640 4.0789 4.0789 4.2307 4.2307 4.7615 4.7615 4.8442 4.8442 12.7034 12.7034 12.7161 12.7161 14.1371 14.1371 15.0719 15.0719 k = 0.1739 0.1739 0.1739 ( 7559 PWs) bands (ev): -35.8753 -35.8753 -18.5414 -18.5414 -14.7667 -14.7667 -14.4312 -14.4312 -14.4302 -14.4302 -5.0041 -5.0041 -3.1245 -3.1245 -2.9055 -2.9055 2.5474 2.5474 3.3164 3.3164 3.3664 3.3664 3.7369 3.7369 3.7545 3.7545 4.0295 4.0295 4.2438 4.2438 4.7559 4.7559 4.8379 4.8379 12.7867 12.7867 12.8016 12.8016 14.1798 14.1798 15.0821 15.0821 k = 0.1812 0.1812 0.1812 ( 7571 PWs) bands (ev): -35.8752 -35.8752 -18.5336 -18.5336 -14.7681 -14.7681 -14.4365 -14.4365 -14.4355 -14.4355 -5.0078 -5.0078 -3.1332 -3.1332 -2.9031 -2.9031 2.5261 2.5261 3.3435 3.3435 3.3891 3.3891 3.7234 3.7234 3.7468 3.7468 3.9806 3.9806 4.2572 4.2572 4.7502 4.7502 4.8316 4.8316 12.8710 12.8710 12.8883 12.8883 14.2175 14.2175 15.0899 15.0899 k = 0.1884 0.1884 0.1884 ( 7565 PWs) bands (ev): -35.8751 -35.8751 -18.5257 -18.5257 -14.7692 -14.7692 -14.4419 -14.4419 -14.4409 -14.4409 -5.0121 -5.0121 -3.1426 -3.1426 -2.9023 -2.9023 2.5066 2.5066 3.3715 3.3715 3.4123 3.4123 3.7112 3.7112 3.7410 3.7410 3.9324 3.9324 4.2709 4.2709 4.7447 4.7447 4.8252 4.8252 12.9560 12.9560 12.9761 12.9761 14.2500 14.2500 15.0953 15.0953 k = 0.1957 0.1957 0.1957 ( 7559 PWs) bands (ev): -35.8750 -35.8750 -18.5177 -18.5177 -14.7701 -14.7701 -14.4474 -14.4474 -14.4463 -14.4463 -5.0173 -5.0173 -3.1528 -3.1528 -2.9032 -2.9032 2.4890 2.4890 3.4003 3.4003 3.4361 3.4361 3.7002 3.7002 3.7371 3.7371 3.8849 3.8849 4.2850 4.2850 4.7392 4.7392 4.8188 4.8188 13.0415 13.0415 13.0646 13.0646 14.2772 14.2772 15.0982 15.0982 k = 0.2029 0.2029 0.2029 ( 7559 PWs) bands (ev): -35.8749 -35.8749 -18.5097 -18.5097 -14.7705 -14.7705 -14.4529 -14.4529 -14.4518 -14.4518 -5.0232 -5.0232 -3.1637 -3.1637 -2.9058 -2.9058 2.4736 2.4736 3.4299 3.4299 3.4602 3.4602 3.6906 3.6906 3.7354 3.7354 3.8386 3.8386 4.2993 4.2993 4.7338 4.7338 4.8124 4.8124 13.1269 13.1269 13.1536 13.1536 14.2990 14.2990 15.0987 15.0987 k = 0.2101 0.2101 0.2101 ( 7571 PWs) bands (ev): -35.8748 -35.8748 -18.5018 -18.5018 -14.7706 -14.7706 -14.4584 -14.4584 -14.4573 -14.4573 -5.0298 -5.0298 -3.1754 -3.1754 -2.9103 -2.9103 2.4605 2.4605 3.4602 3.4602 3.4845 3.4845 3.6825 3.6825 3.7359 3.7359 3.7935 3.7935 4.3138 4.3138 4.7285 4.7285 4.8060 4.8060 13.2121 13.2121 13.2427 13.2427 14.3153 14.3153 15.0968 15.0968 k = 0.2174 0.2174 0.2174 ( 7574 PWs) bands (ev): -35.8748 -35.8748 -18.4938 -18.4938 -14.7703 -14.7703 -14.4640 -14.4640 -14.4629 -14.4629 -5.0373 -5.0373 -3.1879 -3.1879 -2.9167 -2.9167 2.4496 2.4496 3.4910 3.4910 3.5090 3.5090 3.6755 3.6755 3.7388 3.7388 3.7502 3.7502 4.3285 4.3285 4.7233 4.7233 4.7996 4.7996 13.2965 13.2965 13.3316 13.3316 14.3261 14.3261 15.0927 15.0927 k = 0.2246 0.2246 0.2246 ( 7574 PWs) bands (ev): -35.8747 -35.8747 -18.4859 -18.4859 -14.7697 -14.7697 -14.4696 -14.4696 -14.4684 -14.4684 -5.0455 -5.0455 -3.2011 -3.2011 -2.9251 -2.9251 2.4411 2.4411 3.5220 3.5220 3.5334 3.5334 3.6687 3.6687 3.7103 3.7103 3.7442 3.7442 4.3434 4.3434 4.7182 4.7182 4.7934 4.7934 13.3796 13.3796 13.4198 13.4198 14.3314 14.3314 15.0851 15.0851 k = 0.2319 0.2319 0.2319 ( 7577 PWs) bands (ev): -35.8746 -35.8746 -18.4780 -18.4780 -14.7686 -14.7686 -14.4751 -14.4751 -14.4740 -14.4740 -5.0545 -5.0545 -3.2150 -3.2150 -2.9356 -2.9356 2.4349 2.4349 3.5526 3.5526 3.5575 3.5575 3.6530 3.6530 3.6835 3.6835 3.7522 3.7522 4.3585 4.3585 4.7134 4.7134 4.7872 4.7872 13.4606 13.4606 13.5067 13.5067 14.3313 14.3313 15.0706 15.0706 k = 0.2391 0.2391 0.2391 ( 7571 PWs) bands (ev): -35.8745 -35.8745 -18.4703 -18.4703 -14.7671 -14.7671 -14.4807 -14.4807 -14.4795 -14.4795 -5.0643 -5.0643 -3.2296 -3.2296 -2.9481 -2.9481 2.4309 2.4309 3.5813 3.5813 3.5817 3.5817 3.6203 3.6203 3.6794 3.6794 3.7631 3.7631 4.3737 4.3737 4.7087 4.7087 4.7811 4.7811 13.5389 13.5389 13.5915 13.5915 14.3258 14.3258 15.0548 15.0548 k = 0.2464 0.2464 0.2464 ( 7571 PWs) bands (ev): -35.8744 -35.8744 -18.4626 -18.4626 -14.7651 -14.7651 -14.4862 -14.4862 -14.4851 -14.4851 -5.0748 -5.0748 -3.2449 -3.2449 -2.9626 -2.9626 2.4290 2.4290 3.5845 3.5845 3.6044 3.6044 3.6068 3.6068 3.6863 3.6863 3.7769 3.7769 4.3890 4.3890 4.7043 4.7043 4.7752 4.7752 13.6135 13.6135 13.6735 13.6735 14.3151 14.3151 15.0386 15.0386 k = 0.2536 0.2536 0.2536 ( 7571 PWs) bands (ev): -35.8743 -35.8743 -18.4551 -18.4551 -14.7628 -14.7628 -14.4917 -14.4917 -14.4906 -14.4906 -5.0860 -5.0860 -3.2607 -3.2607 -2.9791 -2.9791 2.4291 2.4291 3.5503 3.5503 3.6247 3.6247 3.6267 3.6267 3.7033 3.7033 3.7937 3.7937 4.4043 4.4043 4.7001 4.7001 4.7695 4.7695 13.6832 13.6832 13.7513 13.7513 14.2993 14.2993 15.0230 15.0230 k = 0.2609 0.2609 0.2609 ( 7583 PWs) bands (ev): -35.8742 -35.8742 -18.4477 -18.4477 -14.7600 -14.7600 -14.4971 -14.4971 -14.4960 -14.4960 -5.0979 -5.0979 -3.2771 -3.2771 -2.9975 -2.9975 2.4308 2.4308 3.5182 3.5182 3.6359 3.6359 3.6481 3.6481 3.7294 3.7294 3.8135 3.8135 4.4197 4.4197 4.6961 4.6961 4.7639 4.7639 13.7466 13.7466 13.8235 13.8235 14.2787 14.2787 15.0097 15.0097 k = 0.2681 0.2681 0.2681 ( 7595 PWs) bands (ev): -35.8741 -35.8741 -18.4405 -18.4405 -14.7567 -14.7567 -14.5025 -14.5025 -14.5014 -14.5014 -5.1104 -5.1104 -3.2940 -3.2940 -3.0177 -3.0177 2.4339 2.4339 3.4887 3.4887 3.6433 3.6433 3.6687 3.6687 3.7612 3.7612 3.8361 3.8361 4.4351 4.4351 4.6924 4.6924 4.7585 4.7585 13.8023 13.8023 13.8882 13.8882 14.2534 14.2534 15.0005 15.0005 k = 0.2754 0.2754 0.2754 ( 7598 PWs) bands (ev): -35.8741 -35.8741 -18.4334 -18.4334 -14.7531 -14.7531 -14.5078 -14.5078 -14.5067 -14.5067 -5.1236 -5.1236 -3.3114 -3.3114 -3.0396 -3.0396 2.4381 2.4381 3.4623 3.4623 3.6495 3.6495 3.6885 3.6885 3.7962 3.7962 3.8613 3.8613 4.4504 4.4504 4.6890 4.6890 4.7534 4.7534 13.8486 13.8486 13.9432 13.9432 14.2238 14.2238 14.9977 14.9977 k = 0.2826 0.2826 0.2826 ( 7586 PWs) bands (ev): -35.8740 -35.8740 -18.4265 -18.4265 -14.7491 -14.7491 -14.5131 -14.5131 -14.5120 -14.5120 -5.1374 -5.1374 -3.3291 -3.3291 -3.0632 -3.0632 2.4429 2.4429 3.4392 3.4392 3.6556 3.6556 3.7076 3.7076 3.8329 3.8329 3.8888 3.8888 4.4656 4.4656 4.6859 4.6859 4.7486 4.7486 13.8840 13.8840 13.9860 13.9860 14.1903 14.1903 15.0038 15.0038 k = 0.2899 0.2899 0.2899 ( 7592 PWs) bands (ev): -35.8739 -35.8739 -18.4199 -18.4199 -14.7446 -14.7446 -14.5182 -14.5182 -14.5172 -14.5172 -5.1516 -5.1516 -3.3471 -3.3471 -3.0882 -3.0882 2.4479 2.4479 3.4197 3.4197 3.6620 3.6620 3.7263 3.7263 3.8708 3.8708 3.9184 3.9184 4.4808 4.4808 4.6831 4.6831 4.7440 4.7440 13.9076 13.9076 14.0144 14.0144 14.1537 14.1537 15.0207 15.0207 k = 0.2971 0.2971 0.2971 ( 7583 PWs) bands (ev): -35.8738 -35.8738 -18.4134 -18.4134 -14.7398 -14.7398 -14.5233 -14.5233 -14.5222 -14.5222 -5.1664 -5.1664 -3.3655 -3.3655 -3.1146 -3.1146 2.4527 2.4527 3.4042 3.4042 3.6691 3.6691 3.7446 3.7446 3.9095 3.9095 3.9496 3.9496 4.4958 4.4958 4.6807 4.6807 4.7397 4.7397 13.9187 13.9187 14.0261 14.0261 14.1153 14.1153 15.0497 15.0497 k = 0.3043 0.3043 0.3043 ( 7583 PWs) bands (ev): -35.8737 -35.8737 -18.4072 -18.4072 -14.7347 -14.7347 -14.5282 -14.5282 -14.5272 -14.5272 -5.1815 -5.1815 -3.3840 -3.3840 -3.1421 -3.1421 2.4568 2.4568 3.3928 3.3928 3.6769 3.6769 3.7626 3.7626 3.9489 3.9489 3.9823 3.9823 4.5107 4.5107 4.6785 4.6785 4.7358 4.7358 13.9177 13.9177 14.0187 14.0187 14.0780 14.0780 15.0911 15.0911 k = 0.3116 0.3116 0.3116 ( 7598 PWs) bands (ev): -35.8736 -35.8736 -18.4012 -18.4012 -14.7292 -14.7292 -14.5330 -14.5330 -14.5321 -14.5321 -5.1970 -5.1970 -3.4026 -3.4026 -3.1705 -3.1705 2.4599 2.4599 3.3857 3.3857 3.6854 3.6854 3.7803 3.7803 3.9887 3.9887 4.0163 4.0163 4.5254 4.5254 4.6768 4.6768 4.7321 4.7321 13.9055 13.9055 13.9904 13.9904 14.0452 14.0452 15.1439 15.1439 k = 0.3188 0.3188 0.3188 ( 7595 PWs) bands (ev): -35.8735 -35.8735 -18.3954 -18.3954 -14.7234 -14.7234 -14.5377 -14.5377 -14.5368 -14.5368 -5.2128 -5.2128 -3.4213 -3.4213 -3.1998 -3.1998 2.4617 2.4617 3.3829 3.3829 3.6945 3.6945 3.7978 3.7978 4.0288 4.0288 4.0512 4.0512 4.5398 4.5398 4.6754 4.6754 4.7289 4.7289 13.8832 13.8832 13.9475 13.9475 14.0127 14.0127 15.2062 15.2062 k = 0.3261 0.3261 0.3261 ( 7589 PWs) bands (ev): -35.8735 -35.8735 -18.3899 -18.3899 -14.7173 -14.7173 -14.5423 -14.5423 -14.5414 -14.5414 -5.2288 -5.2288 -3.4399 -3.4399 -3.2297 -3.2297 2.4618 2.4618 3.3845 3.3845 3.7044 3.7044 3.8150 3.8150 4.0691 4.0691 4.0869 4.0869 4.5540 4.5540 4.6743 4.6743 4.7260 4.7260 13.8525 13.8525 13.8978 13.8978 13.9755 13.9755 15.2764 15.2764 k = 0.3333 0.3333 0.3333 ( 7583 PWs) bands (ev): -35.8734 -35.8734 -18.3846 -18.3846 -14.7111 -14.7111 -14.5467 -14.5467 -14.5459 -14.5459 -5.2449 -5.2449 -3.4585 -3.4585 -3.2600 -3.2600 2.4602 2.4602 3.3903 3.3903 3.7150 3.7150 3.8319 3.8319 4.1094 4.1094 4.1233 4.1233 4.5678 4.5678 4.6736 4.6736 4.7234 4.7234 13.8149 13.8149 13.8446 13.8446 13.9325 13.9325 15.3524 15.3524 k = 0.3406 0.3406 0.3406 ( 7589 PWs) bands (ev): -35.8733 -35.8733 -18.3796 -18.3796 -14.7046 -14.7046 -14.5510 -14.5510 -14.5502 -14.5502 -5.2611 -5.2611 -3.4769 -3.4769 -3.2905 -3.2905 2.4569 2.4569 3.4000 3.4000 3.7263 3.7263 3.8484 3.8484 4.1497 4.1497 4.1601 4.1601 4.5814 4.5814 4.6732 4.6732 4.7213 4.7213 13.7716 13.7716 13.7893 13.7893 13.8845 13.8845 15.4328 15.4328 k = 0.3478 0.3478 0.3478 ( 7601 PWs) bands (ev): -35.8732 -35.8732 -18.3748 -18.3748 -14.6979 -14.6979 -14.5551 -14.5551 -14.5544 -14.5544 -5.2773 -5.2773 -3.4950 -3.4950 -3.3211 -3.3211 2.4518 2.4518 3.4131 3.4131 3.7382 3.7382 3.8645 3.8645 4.1898 4.1898 4.1971 4.1971 4.5946 4.5946 4.6732 4.6732 4.7195 4.7195 13.7241 13.7241 13.7326 13.7326 13.8328 13.8328 15.5162 15.5162 k = 0.3551 0.3551 0.3551 ( 7598 PWs) bands (ev): -35.8732 -35.8732 -18.3703 -18.3703 -14.6912 -14.6912 -14.5591 -14.5591 -14.5584 -14.5584 -5.2935 -5.2935 -3.5128 -3.5128 -3.3516 -3.3516 2.4452 2.4452 3.4292 3.4292 3.7509 3.7509 3.8801 3.8801 4.2296 4.2296 4.2342 4.2342 4.6074 4.6074 4.6735 4.6735 4.7181 4.7181 13.6733 13.6733 13.6751 13.6751 13.7784 13.7784 15.6015 15.6015 k = 0.3623 0.3623 0.3623 ( 7595 PWs) bands (ev): -35.8731 -35.8731 -18.3660 -18.3660 -14.6844 -14.6844 -14.5629 -14.5629 -14.5623 -14.5623 -5.3095 -5.3095 -3.5303 -3.5303 -3.3817 -3.3817 2.4372 2.4372 3.4476 3.4476 3.7643 3.7643 3.8952 3.8952 4.2688 4.2688 4.2713 4.2713 4.6199 4.6199 4.6742 4.6742 4.7171 4.7171 13.6174 13.6174 13.6204 13.6204 13.7221 13.7221 15.6880 15.6880 k = 0.3696 0.3696 0.3696 ( 7583 PWs) bands (ev): -35.8730 -35.8730 -18.3620 -18.3620 -14.6775 -14.6775 -14.5665 -14.5665 -14.5659 -14.5659 -5.3252 -5.3252 -3.5473 -3.5473 -3.4114 -3.4114 2.4281 2.4281 3.4678 3.4678 3.7786 3.7786 3.9096 3.9096 4.3075 4.3075 4.3080 4.3080 4.6319 4.6319 4.6751 4.6751 4.7165 4.7165 13.5597 13.5597 13.5660 13.5660 13.6649 13.6649 15.7749 15.7749 k = 0.3768 0.3768 0.3768 ( 7589 PWs) bands (ev): -35.8730 -35.8730 -18.3583 -18.3583 -14.6707 -14.6707 -14.5700 -14.5700 -14.5695 -14.5695 -5.3407 -5.3407 -3.5637 -3.5637 -3.4404 -3.4404 2.4181 2.4181 3.4891 3.4891 3.7936 3.7936 3.9235 3.9235 4.3442 4.3442 4.3453 4.3453 4.6434 4.6434 4.6763 4.6763 4.7163 4.7163 13.5026 13.5026 13.5110 13.5110 13.6075 13.6075 15.8615 15.8615 k = 0.3841 0.3841 0.3841 ( 7589 PWs) bands (ev): -35.8729 -35.8729 -18.3547 -18.3547 -14.6639 -14.6639 -14.5732 -14.5732 -14.5728 -14.5728 -5.3558 -5.3558 -3.5796 -3.5796 -3.4686 -3.4686 2.4075 2.4075 3.5107 3.5107 3.8096 3.8096 3.9366 3.9366 4.3797 4.3797 4.3821 4.3821 4.6544 4.6544 4.6778 4.6778 4.7164 4.7164 13.4464 13.4464 13.4560 13.4560 13.5503 13.5503 15.9473 15.9473 k = 0.3913 0.3913 0.3913 ( 7577 PWs) bands (ev): -35.8728 -35.8728 -18.3515 -18.3515 -14.6573 -14.6573 -14.5763 -14.5763 -14.5760 -14.5760 -5.3704 -5.3704 -3.5949 -3.5949 -3.4958 -3.4958 2.3965 2.3965 3.5323 3.5323 3.8264 3.8264 3.9490 3.9490 4.4143 4.4143 4.4178 4.4178 4.6648 4.6648 4.6796 4.6796 4.7169 4.7169 13.3915 13.3915 13.4016 13.4016 13.4942 13.4942 16.0318 16.0318 k = 0.3986 0.3986 0.3986 ( 7574 PWs) bands (ev): -35.8728 -35.8728 -18.3484 -18.3484 -14.6508 -14.6508 -14.5793 -14.5793 -14.5789 -14.5789 -5.3845 -5.3845 -3.6094 -3.6094 -3.5220 -3.5220 2.3854 2.3854 3.5531 3.5531 3.8441 3.8441 3.9606 3.9606 4.4478 4.4478 4.4522 4.4522 4.6744 4.6744 4.6819 4.6819 4.7177 4.7177 13.3383 13.3383 13.3483 13.3483 13.4394 13.4394 16.1144 16.1144 k = 0.4058 0.4058 0.4058 ( 7580 PWs) bands (ev): -35.8727 -35.8727 -18.3456 -18.3456 -14.6445 -14.6445 -14.5820 -14.5820 -14.5817 -14.5817 -5.3980 -5.3980 -3.6232 -3.6232 -3.5469 -3.5469 2.3744 2.3744 3.5728 3.5728 3.8626 3.8626 3.9714 3.9714 4.4799 4.4799 4.4851 4.4851 4.6815 4.6815 4.6864 4.6864 4.7189 4.7189 13.2870 13.2870 13.2966 13.2966 13.3865 13.3865 16.1947 16.1947 k = 0.4130 0.4130 0.4130 ( 7586 PWs) bands (ev): -35.8727 -35.8727 -18.3431 -18.3431 -14.6384 -14.6384 -14.5845 -14.5845 -14.5843 -14.5843 -5.4108 -5.4108 -3.6362 -3.6362 -3.5704 -3.5704 2.3635 2.3635 3.5911 3.5911 3.8816 3.8816 3.9814 3.9814 4.5105 4.5105 4.5162 4.5162 4.6847 4.6847 4.6943 4.6943 4.7204 4.7204 13.2381 13.2381 13.2470 13.2470 13.3358 13.3358 16.2723 16.2723 k = 0.4203 0.4203 0.4203 ( 7586 PWs) bands (ev): -35.8726 -35.8726 -18.3407 -18.3407 -14.6327 -14.6327 -14.5869 -14.5869 -14.5867 -14.5867 -5.4229 -5.4229 -3.6483 -3.6483 -3.5925 -3.5925 2.3531 2.3531 3.6078 3.6078 3.9010 3.9010 3.9906 3.9906 4.5392 4.5392 4.5454 4.5454 4.6873 4.6873 4.7025 4.7025 4.7223 4.7223 13.1919 13.1919 13.1998 13.1998 13.2878 13.2878 16.3465 16.3465 k = 0.4275 0.4275 0.4275 ( 7583 PWs) bands (ev): -35.8726 -35.8726 -18.3386 -18.3386 -14.6273 -14.6273 -14.5890 -14.5890 -14.5889 -14.5889 -5.4342 -5.4342 -3.6596 -3.6596 -3.6130 -3.6130 2.3431 2.3431 3.6228 3.6228 3.9204 3.9204 3.9990 3.9990 4.5658 4.5658 4.5724 4.5724 4.6899 4.6899 4.7103 4.7103 4.7245 4.7245 13.1486 13.1486 13.1555 13.1555 13.2429 13.2429 16.4169 16.4169 k = 0.4348 0.4348 0.4348 ( 7577 PWs) bands (ev): -35.8726 -35.8726 -18.3367 -18.3367 -14.6223 -14.6223 -14.5910 -14.5910 -14.5909 -14.5909 -5.4446 -5.4446 -3.6698 -3.6698 -3.6318 -3.6318 2.3338 2.3338 3.6359 3.6359 3.9395 3.9395 4.0065 4.0065 4.5901 4.5901 4.5970 4.5970 4.6926 4.6926 4.7176 4.7176 4.7272 4.7272 13.1085 13.1085 13.1143 13.1143 13.2012 13.2012 16.4830 16.4830 k = 0.4420 0.4420 0.4420 ( 7583 PWs) bands (ev): -35.8725 -35.8725 -18.3350 -18.3350 -14.6177 -14.6177 -14.5927 -14.5927 -14.5927 -14.5927 -5.4541 -5.4541 -3.6792 -3.6792 -3.6489 -3.6489 2.3253 2.3253 3.6474 3.6474 3.9578 3.9578 4.0132 4.0132 4.6118 4.6118 4.6189 4.6189 4.6956 4.6956 4.7244 4.7244 4.7302 4.7302 13.0718 13.0718 13.0766 13.0766 13.1631 13.1631 16.5442 16.5442 k = 0.4493 0.4493 0.4493 ( 7595 PWs) bands (ev): -35.8725 -35.8725 -18.3336 -18.3336 -14.6135 -14.6135 -14.5943 -14.5943 -14.5942 -14.5942 -5.4626 -5.4626 -3.6874 -3.6874 -3.6642 -3.6642 2.3175 2.3175 3.6572 3.6572 3.9750 3.9750 4.0191 4.0191 4.6306 4.6306 4.6377 4.6377 4.6989 4.6989 4.7307 4.7307 4.7338 4.7338 13.0389 13.0389 13.0427 13.0427 13.1289 13.1289 16.5999 16.5999 k = 0.4565 0.4565 0.4565 ( 7610 PWs) bands (ev): -35.8725 -35.8725 -18.3323 -18.3323 -14.6099 -14.6099 -14.5956 -14.5956 -14.5956 -14.5956 -5.4700 -5.4700 -3.6947 -3.6947 -3.6775 -3.6775 2.3107 2.3107 3.6655 3.6655 3.9907 3.9907 4.0242 4.0242 4.6465 4.6465 4.6531 4.6531 4.7027 4.7027 4.7366 4.7366 4.7378 4.7378 13.0099 13.0099 13.0128 13.0128 13.0988 13.0988 16.6497 16.6497 k = 0.4638 0.4638 0.4638 ( 7598 PWs) bands (ev): -35.8725 -35.8725 -18.3312 -18.3312 -14.6067 -14.6067 -14.5968 -14.5968 -14.5968 -14.5968 -5.4764 -5.4764 -3.7009 -3.7009 -3.6889 -3.6889 2.3048 2.3048 3.6724 3.6724 4.0046 4.0046 4.0285 4.0285 4.6592 4.6592 4.6648 4.6648 4.7071 4.7071 4.7419 4.7419 4.7421 4.7421 12.9851 12.9851 12.9871 12.9871 13.0730 13.0730 16.6929 16.6929 k = 0.4710 0.4710 0.4710 ( 7598 PWs) bands (ev): -35.8724 -35.8724 -18.3304 -18.3304 -14.6041 -14.6041 -14.5977 -14.5977 -14.5977 -14.5977 -5.4817 -5.4817 -3.7060 -3.7060 -3.6983 -3.6983 2.3000 2.3000 3.6778 3.6778 4.0164 4.0164 4.0320 4.0320 4.6690 4.6690 4.6731 4.6731 4.7117 4.7117 4.7466 4.7466 4.7468 4.7468 12.9645 12.9645 12.9658 12.9658 13.0516 13.0516 16.7291 16.7291 k = 0.4783 0.4783 0.4783 ( 7592 PWs) bands (ev): -35.8724 -35.8724 -18.3297 -18.3297 -14.6021 -14.6021 -14.5985 -14.5985 -14.5984 -14.5984 -5.4858 -5.4858 -3.7099 -3.7099 -3.7056 -3.7056 2.2961 2.2961 3.6820 3.6820 4.0258 4.0258 4.0347 4.0347 4.6760 4.6760 4.6786 4.6786 4.7161 4.7161 4.7507 4.7507 4.7510 4.7510 12.9484 12.9484 12.9491 12.9491 13.0348 13.0348 16.7578 16.7580 k = 0.4855 0.4855 0.4855 ( 7592 PWs) bands (ev): -35.8724 -35.8724 -18.3292 -18.3292 -14.6006 -14.6006 -14.5990 -14.5990 -14.5989 -14.5989 -5.4888 -5.4888 -3.7128 -3.7128 -3.7108 -3.7108 2.2934 2.2934 3.6850 3.6850 4.0326 4.0326 4.0367 4.0367 4.6807 4.6807 4.6819 4.6819 4.7195 4.7195 4.7541 4.7541 4.7542 4.7542 12.9368 12.9368 12.9371 12.9371 13.0228 13.0228 16.7786 16.7790 k = 0.4928 0.4928 0.4928 ( 7574 PWs) bands (ev): -35.8724 -35.8724 -18.3289 -18.3289 -14.5997 -14.5997 -14.5993 -14.5993 -14.5992 -14.5992 -5.4906 -5.4906 -3.7145 -3.7145 -3.7140 -3.7140 2.2917 2.2917 3.6867 3.6867 4.0368 4.0368 4.0378 4.0378 4.6834 4.6834 4.6837 4.6837 4.7217 4.7217 4.7563 4.7563 4.7563 4.7563 12.9298 12.9298 12.9299 12.9299 13.0155 13.0155 16.7912 16.7914 k = 0.5000 0.5000 0.5000 ( 7568 PWs) bands (ev): -35.8724 -35.8724 -18.3288 -18.3288 -14.5994 -14.5994 -14.5994 -14.5994 -14.5993 -14.5993 -5.4912 -5.4912 -3.7151 -3.7151 -3.7151 -3.7151 2.2912 2.2912 3.6873 3.6873 4.0382 4.0382 4.0382 4.0382 4.6843 4.6843 4.6843 4.6843 4.7225 4.7225 4.7570 4.7570 4.7570 4.7570 12.9274 12.9274 12.9274 12.9274 13.0131 13.0131 16.7954 16.7954 k = 0.5000 0.5000 0.5000 ( 7568 PWs) bands (ev): -35.8724 -35.8724 -18.3288 -18.3288 -14.5994 -14.5994 -14.5994 -14.5994 -14.5993 -14.5993 -5.4912 -5.4912 -3.7151 -3.7151 -3.7151 -3.7151 2.2912 2.2912 3.6873 3.6873 4.0382 4.0382 4.0382 4.0382 4.6843 4.6843 4.6843 4.6843 4.7225 4.7225 4.7570 4.7570 4.7570 4.7570 12.9274 12.9274 12.9274 12.9274 13.0131 13.0131 16.7954 16.7954 k = 0.4911 0.5000 0.4911 ( 7576 PWs) bands (ev): -35.8724 -35.8724 -18.3289 -18.3289 -14.5996 -14.5996 -14.5995 -14.5995 -14.5992 -14.5992 -5.4906 -5.4906 -3.7145 -3.7145 -3.7140 -3.7140 2.2917 2.2917 3.6867 3.6867 4.0368 4.0368 4.0378 4.0378 4.6832 4.6832 4.6839 4.6839 4.7217 4.7217 4.7561 4.7561 4.7564 4.7564 12.9296 12.9296 12.9301 12.9301 13.0155 13.0155 16.7889 16.7889 k = 0.4821 0.5000 0.4821 ( 7596 PWs) bands (ev): -35.8724 -35.8724 -18.3292 -18.3292 -14.6003 -14.6003 -14.5997 -14.5997 -14.5986 -14.5986 -5.4888 -5.4888 -3.7128 -3.7128 -3.7108 -3.7108 2.2934 2.2934 3.6849 3.6849 4.0325 4.0325 4.0366 4.0366 4.6798 4.6798 4.6828 4.6828 4.7195 4.7195 4.7535 4.7535 4.7547 4.7547 12.9359 12.9359 12.9381 12.9381 13.0229 13.0229 16.7697 16.7697 k = 0.4732 0.5000 0.4732 ( 7600 PWs) bands (ev): -35.8724 -35.8724 -18.3297 -18.3297 -14.6013 -14.6013 -14.6000 -14.6000 -14.5977 -14.5977 -5.4858 -5.4858 -3.7100 -3.7100 -3.7054 -3.7054 2.2962 2.2962 3.6819 3.6819 4.0256 4.0256 4.0347 4.0347 4.6737 4.6737 4.6810 4.6810 4.7158 4.7158 4.7495 4.7495 4.7519 4.7519 12.9465 12.9465 12.9514 12.9514 13.0353 13.0353 16.7381 16.7381 k = 0.4643 0.5000 0.4643 ( 7604 PWs) bands (ev): -35.8724 -35.8724 -18.3304 -18.3304 -14.6028 -14.6028 -14.6004 -14.6004 -14.5963 -14.5963 -5.4816 -5.4816 -3.7060 -3.7060 -3.6979 -3.6979 2.3001 2.3001 3.6777 3.6777 4.0160 4.0160 4.0320 4.0320 4.6644 4.6644 4.6785 4.6785 4.7109 4.7109 4.7444 4.7444 4.7483 4.7483 12.9613 12.9613 12.9696 12.9696 13.0526 13.0526 16.6950 16.6950 k = 0.4554 0.5000 0.4554 ( 7604 PWs) bands (ev): -35.8725 -35.8725 -18.3312 -18.3312 -14.6047 -14.6047 -14.6010 -14.6010 -14.5946 -14.5946 -5.4762 -5.4762 -3.7009 -3.7009 -3.6884 -3.6884 2.3051 2.3051 3.6721 3.6721 4.0039 4.0039 4.0286 4.0286 4.6513 4.6513 4.6753 4.6753 4.7049 4.7049 4.7385 4.7385 4.7442 4.7442 12.9801 12.9801 12.9924 12.9924 13.0750 13.0750 16.6411 16.6411 k = 0.4464 0.5000 0.4464 ( 7602 PWs) bands (ev): -35.8725 -35.8725 -18.3323 -18.3323 -14.6071 -14.6071 -14.6016 -14.6016 -14.5925 -14.5925 -5.4698 -5.4698 -3.6947 -3.6947 -3.6768 -3.6768 2.3111 2.3111 3.6650 3.6650 3.9896 3.9896 4.0245 4.0245 4.6341 4.6341 4.6714 4.6714 4.6979 4.6979 4.7321 4.7321 4.7396 4.7396 13.0030 13.0030 13.0196 13.0196 13.1026 13.1026 16.5776 16.5776 k = 0.4375 0.5000 0.4375 ( 7594 PWs) bands (ev): -35.8725 -35.8725 -18.3336 -18.3336 -14.6098 -14.6098 -14.6023 -14.6023 -14.5900 -14.5900 -5.4622 -5.4622 -3.6875 -3.6875 -3.6632 -3.6632 2.3181 2.3181 3.6564 3.6564 3.9734 3.9734 4.0197 4.0197 4.6127 4.6127 4.6668 4.6668 4.6901 4.6901 4.7254 4.7254 4.7346 4.7346 13.0298 13.0298 13.0508 13.0508 13.1352 13.1352 16.5056 16.5056 k = 0.4286 0.5000 0.4286 ( 7592 PWs) bands (ev): -35.8725 -35.8725 -18.3350 -18.3350 -14.6129 -14.6129 -14.6031 -14.6031 -14.5872 -14.5872 -5.4536 -5.4536 -3.6791 -3.6791 -3.6477 -3.6477 2.3261 2.3261 3.6460 3.6460 3.9555 3.9555 4.0143 4.0143 4.5874 4.5874 4.6615 4.6615 4.6812 4.6812 4.7187 4.7187 4.7293 4.7293 13.0604 13.0604 13.0856 13.0856 13.1728 13.1728 16.4261 16.4261 k = 0.4196 0.5000 0.4196 ( 7604 PWs) bands (ev): -35.8726 -35.8726 -18.3367 -18.3367 -14.6164 -14.6164 -14.6039 -14.6039 -14.5841 -14.5841 -5.4441 -5.4441 -3.6697 -3.6697 -3.6304 -3.6304 2.3350 2.3350 3.6337 3.6337 3.9365 3.9365 4.0083 4.0083 4.5584 4.5584 4.6555 4.6555 4.6712 4.6712 4.7121 4.7121 4.7235 4.7235 13.0948 13.0948 13.1237 13.1237 13.2151 13.2151 16.3402 16.3402 k = 0.4107 0.5000 0.4107 ( 7596 PWs) bands (ev): -35.8726 -35.8726 -18.3385 -18.3385 -14.6203 -14.6203 -14.6048 -14.6048 -14.5805 -14.5805 -5.4335 -5.4335 -3.6593 -3.6593 -3.6113 -3.6113 2.3448 2.3448 3.6192 3.6192 3.9169 3.9169 4.0017 4.0017 4.5261 4.5261 4.6489 4.6489 4.6602 4.6602 4.7055 4.7055 4.7172 4.7172 13.1327 13.1327 13.1650 13.1650 13.2620 13.2620 16.2488 16.2488 k = 0.4018 0.5000 0.4018 ( 7592 PWs) bands (ev): -35.8726 -35.8726 -18.3406 -18.3406 -14.6245 -14.6245 -14.6056 -14.6056 -14.5767 -14.5767 -5.4221 -5.4221 -3.6479 -3.6479 -3.5906 -3.5906 2.3554 2.3554 3.6023 3.6023 3.8970 3.8970 3.9946 3.9946 4.4906 4.4906 4.6416 4.6416 4.6484 4.6484 4.6991 4.6991 4.7105 4.7105 13.1741 13.1741 13.2092 13.2092 13.3129 13.3129 16.1529 16.1529 k = 0.3929 0.5000 0.3929 ( 7582 PWs) bands (ev): -35.8727 -35.8727 -18.3428 -18.3428 -14.6291 -14.6291 -14.6064 -14.6064 -14.5725 -14.5725 -5.4099 -5.4099 -3.6356 -3.6356 -3.5684 -3.5684 2.3668 2.3668 3.5829 3.5829 3.8776 3.8776 3.9871 3.9871 4.4523 4.4523 4.6332 4.6332 4.6363 4.6363 4.6926 4.6926 4.7032 4.7032 13.2188 13.2188 13.2563 13.2563 13.3673 13.3673 16.0533 16.0533 k = 0.3839 0.5000 0.3839 ( 7576 PWs) bands (ev): -35.8727 -35.8727 -18.3453 -18.3453 -14.6340 -14.6340 -14.6072 -14.6072 -14.5681 -14.5681 -5.3970 -5.3970 -3.6223 -3.6223 -3.5447 -3.5447 2.3788 2.3788 3.5609 3.5609 3.8589 3.8589 3.9791 3.9791 4.4114 4.4114 4.6216 4.6216 4.6261 4.6261 4.6860 4.6860 4.6954 4.6954 13.2666 13.2666 13.3061 13.3061 13.4248 13.4248 15.9508 15.9508 k = 0.3750 0.5000 0.3750 ( 7560 PWs) bands (ev): -35.8728 -35.8728 -18.3479 -18.3479 -14.6392 -14.6392 -14.6079 -14.6079 -14.5633 -14.5633 -5.3833 -5.3833 -3.6081 -3.6081 -3.5198 -3.5198 2.3915 2.3915 3.5363 3.5363 3.8413 3.8413 3.9709 3.9709 4.3681 4.3681 4.6080 4.6080 4.6169 4.6169 4.6794 4.6794 4.6870 4.6870 13.3175 13.3175 13.3586 13.3586 13.4848 13.4848 15.8460 15.8460 k = 0.3661 0.5000 0.3661 ( 7566 PWs) bands (ev): -35.8728 -35.8728 -18.3507 -18.3507 -14.6446 -14.6446 -14.6085 -14.6085 -14.5582 -14.5582 -5.3690 -5.3690 -3.5930 -3.5930 -3.4937 -3.4937 2.4047 2.4047 3.5094 3.5094 3.8252 3.8252 3.9623 3.9623 4.3227 4.3227 4.5938 4.5938 4.6073 4.6073 4.6726 4.6726 4.6781 4.6781 13.3712 13.3712 13.4135 13.4135 13.5466 13.5466 15.7394 15.7394 k = 0.3571 0.5000 0.3571 ( 7574 PWs) bands (ev): -35.8729 -35.8729 -18.3538 -18.3538 -14.6504 -14.6504 -14.6089 -14.6089 -14.5529 -14.5529 -5.3542 -5.3542 -3.5771 -3.5771 -3.4666 -3.4666 2.4183 2.4183 3.4803 3.4803 3.8105 3.8105 3.9536 3.9536 4.2753 4.2753 4.5793 4.5793 4.5973 4.5973 4.6656 4.6656 4.6685 4.6685 13.4276 13.4276 13.4707 13.4707 13.6097 13.6097 15.6317 15.6317 k = 0.3482 0.5000 0.3482 ( 7578 PWs) bands (ev): -35.8729 -35.8729 -18.3570 -18.3570 -14.6564 -14.6564 -14.6092 -14.6092 -14.5473 -14.5473 -5.3389 -5.3389 -3.5605 -3.5605 -3.4386 -3.4386 2.4323 2.4323 3.4497 3.4497 3.7972 3.7972 3.9448 3.9448 4.2263 4.2263 4.5645 4.5645 4.5869 4.5869 4.6583 4.6583 4.6585 4.6585 13.4864 13.4864 13.5300 13.5300 13.6736 13.6736 15.5234 15.5234 k = 0.3393 0.5000 0.3393 ( 7578 PWs) bands (ev): -35.8730 -35.8730 -18.3603 -18.3603 -14.6626 -14.6626 -14.6094 -14.6094 -14.5415 -14.5415 -5.3231 -5.3231 -3.5431 -3.5431 -3.4100 -3.4100 2.4466 2.4466 3.4179 3.4179 3.7853 3.7853 3.9359 3.9359 4.1758 4.1758 4.5496 4.5496 4.5760 4.5760 4.6476 4.6476 4.6512 4.6512 13.5476 13.5476 13.5912 13.5912 13.7377 13.7377 15.4147 15.4147 k = 0.3304 0.5000 0.3304 ( 7570 PWs) bands (ev): -35.8731 -35.8731 -18.3639 -18.3639 -14.6691 -14.6691 -14.6093 -14.6093 -14.5355 -14.5355 -5.3071 -5.3071 -3.5250 -3.5250 -3.3808 -3.3808 2.4611 2.4611 3.3856 3.3856 3.7747 3.7747 3.9271 3.9271 4.1241 4.1241 4.5345 4.5345 4.5648 4.5648 4.6363 4.6363 4.6438 4.6438 13.6110 13.6110 13.6541 13.6541 13.8015 13.8015 15.3062 15.3062 k = 0.3214 0.5000 0.3214 ( 7566 PWs) bands (ev): -35.8731 -35.8731 -18.3676 -18.3676 -14.6757 -14.6757 -14.6090 -14.6090 -14.5293 -14.5293 -5.2907 -5.2907 -3.5063 -3.5063 -3.3513 -3.3513 2.4756 2.4756 3.3532 3.3532 3.7651 3.7651 3.9182 3.9182 4.0716 4.0716 4.5193 4.5193 4.5532 4.5532 4.6244 4.6244 4.6362 4.6362 13.6762 13.6762 13.7184 13.7184 13.8644 13.8644 15.1981 15.1981 k = 0.3125 0.5000 0.3125 ( 7574 PWs) bands (ev): -35.8732 -35.8732 -18.3715 -18.3715 -14.6825 -14.6825 -14.6086 -14.6086 -14.5228 -14.5228 -5.2742 -5.2742 -3.4870 -3.4870 -3.3216 -3.3216 2.4902 2.4902 3.3212 3.3212 3.7564 3.7564 3.9094 3.9094 4.0184 4.0184 4.5040 4.5040 4.5414 4.5414 4.6119 4.6119 4.6284 4.6284 13.7432 13.7432 13.7837 13.7837 13.9259 13.9259 15.0909 15.0909 k = 0.3036 0.5000 0.3036 ( 7580 PWs) bands (ev): -35.8733 -35.8733 -18.3756 -18.3756 -14.6894 -14.6894 -14.6078 -14.6078 -14.5163 -14.5163 -5.2575 -5.2575 -3.4672 -3.4672 -3.2920 -3.2920 2.5047 2.5047 3.2901 3.2901 3.7486 3.7486 3.8998 3.8998 3.9657 3.9657 4.4887 4.4887 4.5293 4.5293 4.5989 4.5989 4.6206 4.6206 13.8116 13.8116 13.8496 13.8496 13.9857 13.9857 14.9848 14.9848 k = 0.2946 0.5000 0.2946 ( 7584 PWs) bands (ev): -35.8733 -35.8733 -18.3798 -18.3798 -14.6964 -14.6964 -14.6069 -14.6069 -14.5096 -14.5096 -5.2408 -5.2408 -3.4469 -3.4469 -3.2625 -3.2625 2.5190 2.5190 3.2604 3.2604 3.7413 3.7413 3.8847 3.8847 3.9187 3.9187 4.4734 4.4734 4.5171 4.5171 4.5853 4.5853 4.6126 4.6126 13.8813 13.8813 13.9154 13.9154 14.0437 14.0437 14.8801 14.8801 k = 0.2857 0.5000 0.2857 ( 7586 PWs) bands (ev): -35.8734 -35.8734 -18.3841 -18.3841 -14.7036 -14.7036 -14.6056 -14.6056 -14.5027 -14.5027 -5.2241 -5.2241 -3.4262 -3.4262 -3.2334 -3.2334 2.5331 2.5331 3.2325 3.2325 3.7345 3.7345 3.8453 3.8453 3.8964 3.8964 4.4580 4.4580 4.5048 4.5048 4.5713 4.5713 4.6046 4.6046 13.9517 13.9517 13.9803 13.9803 14.1001 14.1001 14.7770 14.7770 k = 0.2768 0.5000 0.2768 ( 7590 PWs) bands (ev): -35.8735 -35.8735 -18.3886 -18.3886 -14.7108 -14.7108 -14.6041 -14.6041 -14.4958 -14.4958 -5.2074 -5.2074 -3.4051 -3.4051 -3.2048 -3.2048 2.5468 2.5468 3.2067 3.2067 3.7278 3.7278 3.7931 3.7931 3.8876 3.8876 4.4427 4.4427 4.4925 4.4925 4.5567 4.5567 4.5965 4.5965 14.0220 14.0220 14.0432 14.0432 14.1557 14.1557 14.6761 14.6761 k = 0.2679 0.5000 0.2679 ( 7586 PWs) bands (ev): -35.8736 -35.8736 -18.3932 -18.3932 -14.7181 -14.7181 -14.6024 -14.6024 -14.4887 -14.4887 -5.1909 -5.1909 -3.3838 -3.3838 -3.1769 -3.1769 2.5602 2.5602 3.1833 3.1833 3.7198 3.7198 3.7407 3.7407 3.8817 3.8817 4.4274 4.4274 4.4802 4.4802 4.5417 4.5417 4.5884 4.5884 14.0876 14.0876 14.1058 14.1058 14.2121 14.2121 14.5776 14.5776 k = 0.2589 0.5000 0.2589 ( 7574 PWs) bands (ev): -35.8736 -35.8736 -18.3978 -18.3978 -14.7253 -14.7253 -14.6003 -14.6003 -14.4816 -14.4816 -5.1745 -5.1745 -3.3622 -3.3622 -3.1498 -3.1498 2.5731 2.5731 3.1627 3.1627 3.6820 3.6820 3.7178 3.7178 3.8771 3.8771 4.4122 4.4122 4.4681 4.4681 4.5262 4.5262 4.5802 4.5802 14.1385 14.1385 14.1745 14.1745 14.2711 14.2711 14.4825 14.4825 k = 0.2500 0.5000 0.2500 ( 7584 PWs) bands (ev): -35.8737 -35.8737 -18.4026 -18.4026 -14.7326 -14.7326 -14.5981 -14.5981 -14.4745 -14.4745 -5.1584 -5.1584 -3.3405 -3.3405 -3.1237 -3.1237 2.5855 2.5855 3.1449 3.1449 3.6283 3.6283 3.7110 3.7110 3.8737 3.8737 4.3970 4.3970 4.4561 4.4561 4.5104 4.5104 4.5721 4.5721 14.1743 14.1743 14.2464 14.2464 14.3320 14.3320 14.3944 14.3944 k = 0.2411 0.5000 0.2411 ( 7580 PWs) bands (ev): -35.8738 -35.8738 -18.4074 -18.4074 -14.7399 -14.7399 -14.5955 -14.5955 -14.4674 -14.4674 -5.1426 -5.1426 -3.3187 -3.3187 -3.0987 -3.0987 2.5973 2.5973 3.1302 3.1302 3.5745 3.5745 3.7048 3.7048 3.8714 3.8714 4.3819 4.3819 4.4445 4.4445 4.4943 4.4943 4.5640 4.5640 14.1900 14.1900 14.3052 14.3052 14.3246 14.3246 14.4036 14.4036 k = 0.2321 0.5000 0.2321 ( 7580 PWs) bands (ev): -35.8738 -35.8738 -18.4123 -18.4123 -14.7471 -14.7471 -14.5928 -14.5928 -14.4602 -14.4602 -5.1271 -5.1271 -3.2968 -3.2968 -3.0748 -3.0748 2.6086 2.6086 3.1187 3.1187 3.5212 3.5212 3.6986 3.6986 3.8700 3.8700 4.3669 4.3669 4.4332 4.4332 4.4780 4.4780 4.5560 4.5560 14.1607 14.1607 14.2702 14.2702 14.3936 14.3936 14.4709 14.4709 k = 0.2232 0.5000 0.2232 ( 7568 PWs) bands (ev): -35.8739 -35.8739 -18.4172 -18.4172 -14.7543 -14.7543 -14.5897 -14.5897 -14.4531 -14.4531 -5.1120 -5.1120 -3.2751 -3.2751 -3.0523 -3.0523 2.6193 2.6193 3.1106 3.1106 3.4687 3.4687 3.6923 3.6923 3.8694 3.8694 4.3520 4.3520 4.4224 4.4224 4.4617 4.4617 4.5480 4.5480 14.0900 14.0900 14.2657 14.2657 14.4662 14.4662 14.5402 14.5402 k = 0.2143 0.5000 0.2143 ( 7576 PWs) bands (ev): -35.8740 -35.8740 -18.4221 -18.4221 -14.7613 -14.7613 -14.5865 -14.5865 -14.4461 -14.4461 -5.0973 -5.0973 -3.2534 -3.2534 -3.0311 -3.0311 2.6293 2.6293 3.1057 3.1057 3.4171 3.4171 3.6861 3.6861 3.8694 3.8694 4.3372 4.3372 4.4119 4.4119 4.4454 4.4454 4.5402 4.5402 14.0105 14.0105 14.2643 14.2643 14.5385 14.5385 14.6101 14.6101 k = 0.2054 0.5000 0.2054 ( 7570 PWs) bands (ev): -35.8741 -35.8741 -18.4271 -18.4271 -14.7683 -14.7683 -14.5831 -14.5831 -14.4391 -14.4391 -5.0832 -5.0832 -3.2320 -3.2320 -3.0112 -3.0112 2.6388 2.6388 3.1042 3.1042 3.3667 3.3667 3.6798 3.6798 3.8700 3.8700 4.3225 4.3225 4.4016 4.4016 4.4297 4.4297 4.5325 4.5325 13.9309 13.9309 14.2581 14.2581 14.6101 14.6101 14.6799 14.6799 k = 0.1964 0.5000 0.1964 ( 7562 PWs) bands (ev): -35.8741 -35.8741 -18.4320 -18.4320 -14.7751 -14.7751 -14.5795 -14.5795 -14.4322 -14.4322 -5.0695 -5.0695 -3.2109 -3.2109 -2.9928 -2.9928 2.6476 2.6476 3.1060 3.1060 3.3174 3.3174 3.6736 3.6736 3.8709 3.8709 4.3079 4.3079 4.3909 4.3909 4.4153 4.4153 4.5249 4.5249 13.8531 13.8531 14.2455 14.2455 14.6807 14.6807 14.7493 14.7493 k = 0.1875 0.5000 0.1875 ( 7570 PWs) bands (ev): -35.8742 -35.8742 -18.4368 -18.4368 -14.7818 -14.7818 -14.5758 -14.5758 -14.4255 -14.4255 -5.0564 -5.0564 -3.1901 -3.1901 -2.9757 -2.9757 2.6559 2.6559 3.1110 3.1110 3.2696 3.2696 3.6674 3.6674 3.8718 3.8718 4.2934 4.2934 4.3791 4.3791 4.4031 4.4031 4.5176 4.5176 13.7780 13.7780 14.2266 14.2266 14.7502 14.7502 14.8178 14.8178 k = 0.1786 0.5000 0.1786 ( 7582 PWs) bands (ev): -35.8743 -35.8743 -18.4416 -18.4416 -14.7883 -14.7883 -14.5720 -14.5720 -14.4189 -14.4189 -5.0439 -5.0439 -3.1698 -3.1698 -2.9601 -2.9601 2.6636 2.6636 3.1190 3.1190 3.2232 3.2232 3.6614 3.6614 3.8728 3.8728 4.2790 4.2790 4.3655 4.3655 4.3940 4.3940 4.5104 4.5104 13.7057 13.7057 14.2016 14.2016 14.8184 14.8184 14.8852 14.8852 k = 0.1696 0.5000 0.1696 ( 7600 PWs) bands (ev): -35.8743 -35.8743 -18.4464 -18.4464 -14.7946 -14.7946 -14.5680 -14.5680 -14.4124 -14.4124 -5.0320 -5.0320 -3.1500 -3.1500 -2.9458 -2.9458 2.6707 2.6707 3.1298 3.1298 3.1783 3.1783 3.6556 3.6556 3.8734 3.8734 4.2646 4.2646 4.3506 4.3506 4.3876 4.3876 4.5035 4.5035 13.6365 13.6365 14.1711 14.1711 14.8851 14.8851 14.9510 14.9510 k = 0.1607 0.5000 0.1607 ( 7596 PWs) bands (ev): -35.8744 -35.8744 -18.4510 -18.4510 -14.8008 -14.8008 -14.5640 -14.5640 -14.4061 -14.4061 -5.0207 -5.0207 -3.1308 -3.1308 -2.9329 -2.9329 2.6773 2.6773 3.1352 3.1352 3.1433 3.1433 3.6500 3.6500 3.8737 3.8737 4.2504 4.2504 4.3352 4.3352 4.3832 4.3832 4.4968 4.4968 13.5705 13.5705 14.1357 14.1357 14.9500 14.9500 15.0151 15.0151 k = 0.1518 0.5000 0.1518 ( 7584 PWs) bands (ev): -35.8745 -35.8745 -18.4555 -18.4555 -14.8066 -14.8066 -14.5600 -14.5600 -14.4001 -14.4001 -5.0101 -5.0101 -3.1123 -3.1123 -2.9211 -2.9211 2.6834 2.6834 3.0939 3.0939 3.1591 3.1591 3.6447 3.6447 3.8735 3.8735 4.2361 4.2361 4.3199 4.3199 4.3805 4.3805 4.4905 4.4905 13.5077 13.5077 14.0964 14.0964 15.0130 15.0130 15.0770 15.0770 k = 0.1429 0.5000 0.1429 ( 7590 PWs) bands (ev): -35.8745 -35.8745 -18.4599 -18.4599 -14.8123 -14.8123 -14.5560 -14.5560 -14.3943 -14.3943 -5.0001 -5.0001 -3.0946 -3.0946 -2.9105 -2.9105 2.6890 2.6890 3.0545 3.0545 3.1770 3.1770 3.6398 3.6398 3.8728 3.8728 4.2220 4.2220 4.3049 4.3049 4.3792 4.3792 4.4844 4.4844 13.4484 13.4484 14.0537 14.0537 15.0738 15.0738 15.1361 15.1361 k = 0.1339 0.5000 0.1339 ( 7586 PWs) bands (ev): -35.8746 -35.8746 -18.4641 -18.4641 -14.8177 -14.8177 -14.5520 -14.5520 -14.3887 -14.3887 -4.9907 -4.9907 -3.0777 -3.0777 -2.9010 -2.9010 2.6942 2.6942 3.0170 3.0170 3.1966 3.1966 3.6352 3.6352 3.8714 3.8714 4.2079 4.2079 4.2905 4.2905 4.3792 4.3792 4.4787 4.4787 13.3924 13.3924 14.0086 14.0086 15.1321 15.1321 15.1914 15.1914 k = 0.1250 0.5000 0.1250 ( 7574 PWs) bands (ev): -35.8746 -35.8746 -18.4681 -18.4681 -14.8228 -14.8228 -14.5481 -14.5481 -14.3833 -14.3833 -4.9820 -4.9820 -3.0618 -3.0618 -2.8925 -2.8925 2.6990 2.6990 2.9816 2.9816 3.2176 3.2176 3.6309 3.6309 3.8694 3.8694 4.1939 4.1939 4.2767 4.2767 4.3802 4.3802 4.4733 4.4733 13.3399 13.3399 13.9619 13.9619 15.1875 15.1875 15.2404 15.2404 k = 0.1161 0.5000 0.1161 ( 7586 PWs) bands (ev): -35.8747 -35.8747 -18.4720 -18.4720 -14.8276 -14.8276 -14.5442 -14.5442 -14.3783 -14.3783 -4.9740 -4.9740 -3.0469 -3.0469 -2.8848 -2.8848 2.7033 2.7033 2.9483 2.9483 3.2397 3.2397 3.6271 3.6271 3.8669 3.8669 4.1800 4.1800 4.2636 4.2636 4.3822 4.3822 4.4684 4.4684 13.2909 13.2909 13.9144 13.9144 15.2378 15.2378 15.2768 15.2768 k = 0.1071 0.5000 0.1071 ( 7570 PWs) bands (ev): -35.8747 -35.8747 -18.4756 -18.4756 -14.8321 -14.8321 -14.5405 -14.5405 -14.3736 -14.3736 -4.9667 -4.9667 -3.0330 -3.0330 -2.8779 -2.8779 2.7072 2.7072 2.9173 2.9173 3.2624 3.2624 3.6236 3.6236 3.8639 3.8639 4.1664 4.1664 4.2514 4.2514 4.3848 4.3848 4.4639 4.4639 13.2454 13.2454 13.8668 13.8668 15.2686 15.2686 15.3057 15.3057 k = 0.0982 0.5000 0.0982 ( 7574 PWs) bands (ev): -35.8748 -35.8748 -18.4791 -18.4791 -14.8363 -14.8363 -14.5370 -14.5370 -14.3691 -14.3691 -4.9600 -4.9600 -3.0203 -3.0203 -2.8717 -2.8717 2.7108 2.7108 2.8886 2.8886 3.2854 3.2854 3.6206 3.6206 3.8606 3.8606 4.1531 4.1531 4.2401 4.2401 4.3880 4.3880 4.4598 4.4598 13.2035 13.2035 13.8200 13.8200 15.2676 15.2676 15.3478 15.3478 k = 0.0893 0.5000 0.0893 ( 7590 PWs) bands (ev): -35.8748 -35.8748 -18.4822 -18.4822 -14.8402 -14.8402 -14.5336 -14.5336 -14.3650 -14.3650 -4.9539 -4.9539 -3.0088 -3.0088 -2.8661 -2.8661 2.7139 2.7139 2.8622 2.8622 3.3082 3.3082 3.6179 3.6179 3.8569 3.8569 4.1402 4.1402 4.2297 4.2297 4.3914 4.3914 4.4563 4.4563 13.1652 13.1652 13.7747 13.7747 15.2572 15.2572 15.3913 15.3913 k = 0.0804 0.5000 0.0804 ( 7586 PWs) bands (ev): -35.8748 -35.8748 -18.4851 -18.4851 -14.8438 -14.8438 -14.5305 -14.5305 -14.3613 -14.3613 -4.9485 -4.9485 -2.9985 -2.9985 -2.8610 -2.8610 2.7167 2.7167 2.8383 2.8383 3.3304 3.3304 3.6156 3.6156 3.8532 3.8532 4.1279 4.1279 4.2202 4.2202 4.3948 4.3948 4.4534 4.4534 13.1305 13.1305 13.7314 13.7314 15.2450 15.2450 15.4323 15.4323 k = 0.0714 0.5000 0.0714 ( 7582 PWs) bands (ev): -35.8749 -35.8749 -18.4878 -18.4878 -14.8470 -14.8470 -14.5277 -14.5277 -14.3579 -14.3579 -4.9437 -4.9437 -2.9894 -2.9894 -2.8565 -2.8565 2.7189 2.7189 2.8170 2.8170 3.3517 3.3517 3.6137 3.6137 3.8494 3.8494 4.1163 4.1163 4.2117 4.2117 4.3981 4.3981 4.4511 4.4511 13.0995 13.0995 13.6910 13.6910 15.2330 15.2330 15.4701 15.4701 k = 0.0625 0.5000 0.0625 ( 7578 PWs) bands (ev): -35.8749 -35.8749 -18.4902 -18.4902 -14.8498 -14.8498 -14.5251 -14.5251 -14.3549 -14.3549 -4.9395 -4.9395 -2.9815 -2.9815 -2.8524 -2.8524 2.7207 2.7207 2.7983 2.7983 3.3717 3.3717 3.6121 3.6121 3.8457 3.8457 4.1056 4.1056 4.2041 4.2041 4.4011 4.4011 4.4494 4.4494 13.0720 13.0720 13.6538 13.6538 15.2218 15.2218 15.5042 15.5042 k = 0.0536 0.5000 0.0536 ( 7574 PWs) bands (ev): -35.8749 -35.8749 -18.4922 -18.4922 -14.8523 -14.8523 -14.5228 -14.5228 -14.3522 -14.3522 -4.9359 -4.9359 -2.9748 -2.9748 -2.8488 -2.8488 2.7219 2.7219 2.7824 2.7824 3.3899 3.3899 3.6108 3.6108 3.8423 3.8423 4.0959 4.0959 4.1974 4.1974 4.4035 4.4035 4.4483 4.4483 13.0482 13.0482 13.6205 13.6205 15.2118 15.2118 15.5344 15.5344 k = 0.0446 0.5000 0.0446 ( 7578 PWs) bands (ev): -35.8750 -35.8750 -18.4940 -18.4940 -14.8544 -14.8544 -14.5208 -14.5208 -14.3500 -14.3500 -4.9329 -4.9329 -2.9693 -2.9693 -2.8456 -2.8456 2.7223 2.7223 2.7694 2.7694 3.4060 3.4060 3.6098 3.6098 3.8392 3.8392 4.0874 4.0874 4.1918 4.1918 4.4054 4.4054 4.4479 4.4479 13.0280 13.0280 13.5915 13.5915 15.2031 15.2031 15.5605 15.5605 k = 0.0357 0.5000 0.0357 ( 7586 PWs) bands (ev): -35.8750 -35.8750 -18.4955 -18.4955 -14.8561 -14.8561 -14.5191 -14.5191 -14.3482 -14.3482 -4.9304 -4.9304 -2.9648 -2.9648 -2.8430 -2.8430 2.7219 2.7219 2.7596 2.7596 3.4197 3.4197 3.6090 3.6090 3.8365 3.8365 4.0802 4.0802 4.1871 4.1871 4.4067 4.4067 4.4478 4.4478 13.0115 13.0115 13.5673 13.5673 15.1958 15.1958 15.5821 15.5821 k = 0.0268 0.5000 0.0268 ( 7602 PWs) bands (ev): -35.8750 -35.8750 -18.4966 -18.4966 -14.8575 -14.8575 -14.5178 -14.5178 -14.3467 -14.3467 -4.9285 -4.9285 -2.9614 -2.9614 -2.8409 -2.8409 2.7205 2.7205 2.7529 2.7529 3.4306 3.4306 3.6085 3.6085 3.8343 3.8343 4.0744 4.0744 4.1835 4.1835 4.4076 4.4076 4.4480 4.4480 12.9987 12.9987 13.5481 13.5481 15.1902 15.1902 15.5991 15.5991 k = 0.0179 0.5000 0.0179 ( 7598 PWs) bands (ev): -35.8750 -35.8750 -18.4974 -18.4974 -14.8585 -14.8585 -14.5169 -14.5169 -14.3457 -14.3457 -4.9272 -4.9272 -2.9591 -2.9591 -2.8394 -2.8394 2.7188 2.7188 2.7489 2.7489 3.4386 3.4386 3.6081 3.6081 3.8327 3.8327 4.0702 4.0702 4.1808 4.1808 4.4082 4.4082 4.4484 4.4484 12.9895 12.9895 13.5342 13.5342 15.1861 15.1861 15.6114 15.6114 k = 0.0089 0.5000 0.0089 ( 7606 PWs) bands (ev): -35.8750 -35.8750 -18.4979 -18.4979 -14.8590 -14.8590 -14.5163 -14.5163 -14.3450 -14.3450 -4.9264 -4.9264 -2.9577 -2.9577 -2.8384 -2.8384 2.7173 2.7173 2.7470 2.7470 3.4435 3.4435 3.6079 3.6079 3.8318 3.8318 4.0676 4.0676 4.1793 4.1793 4.4084 4.4084 4.4486 4.4486 12.9840 12.9840 13.5257 13.5257 15.1836 15.1836 15.6188 15.6188 k = 0.0000 0.5000-0.0000 ( 7624 PWs) bands (ev): -35.8750 -35.8750 -18.4981 -18.4981 -14.8592 -14.8592 -14.5162 -14.5162 -14.3448 -14.3448 -4.9261 -4.9261 -2.9572 -2.9572 -2.8381 -2.8381 2.7167 2.7167 2.7464 2.7464 3.4452 3.4452 3.6079 3.6079 3.8314 3.8314 4.0668 4.0668 4.1787 4.1787 4.4085 4.4085 4.4487 4.4487 12.9822 12.9822 13.5229 13.5229 15.1828 15.1828 15.6213 15.6213 k = 0.5000 0.5000-0.0000 ( 7532 PWs) bands (ev): -35.8737 -35.8737 -18.3894 -18.3894 -14.6434 -14.6434 -14.6387 -14.6387 -14.5714 -14.5714 -5.1056 -5.1056 -3.3470 -3.3470 -2.8515 -2.8515 2.6174 2.6174 2.9544 2.9544 3.5231 3.5231 3.5491 3.5491 3.5521 3.5521 4.2293 4.2293 4.3226 4.3226 4.6754 4.6754 4.7032 4.7032 13.7476 13.7476 14.0695 14.0695 15.6372 15.6372 15.7137 15.7137 k = 0.5000 0.5000 0.0125 ( 7596 PWs) bands (ev): -35.8737 -35.8737 -18.3893 -18.3893 -14.6433 -14.6433 -14.6387 -14.6387 -14.5714 -14.5714 -5.1062 -5.1062 -3.3477 -3.3477 -2.8531 -2.8531 2.6197 2.6197 2.9514 2.9514 3.5267 3.5267 3.5497 3.5497 3.5532 3.5532 4.2298 4.2298 4.3229 4.3229 4.6754 4.6754 4.7033 4.7033 13.7463 13.7463 14.0719 14.0719 15.6287 15.6287 15.7055 15.7055 k = 0.5000 0.5000 0.0250 ( 7596 PWs) bands (ev): -35.8737 -35.8737 -18.3890 -18.3890 -14.6431 -14.6431 -14.6385 -14.6385 -14.5715 -14.5715 -5.1080 -5.1080 -3.3495 -3.3495 -2.8581 -2.8581 2.6267 2.6267 2.9428 2.9428 3.5370 3.5370 3.5515 3.5515 3.5568 3.5568 4.2314 4.2314 4.3237 4.3237 4.6754 4.6754 4.7034 4.7034 13.7426 13.7426 14.0792 14.0792 15.6037 15.6037 15.6812 15.6812 k = 0.5000 0.5000 0.0375 ( 7596 PWs) bands (ev): -35.8737 -35.8737 -18.3886 -18.3886 -14.6428 -14.6428 -14.6382 -14.6382 -14.5717 -14.5717 -5.1109 -5.1109 -3.3525 -3.3525 -2.8664 -2.8664 2.6383 2.6383 2.9292 2.9292 3.5525 3.5525 3.5546 3.5546 3.5637 3.5637 4.2341 4.2341 4.3250 4.3250 4.6755 4.6755 4.7038 4.7038 13.7364 13.7364 14.0913 14.0913 15.5632 15.5632 15.6419 15.6419 k = 0.5000 0.5000 0.0500 ( 7588 PWs) bands (ev): -35.8737 -35.8737 -18.3880 -18.3880 -14.6423 -14.6423 -14.6378 -14.6378 -14.5720 -14.5720 -5.1151 -5.1151 -3.3567 -3.3567 -2.8779 -2.8779 2.6544 2.6544 2.9114 2.9114 3.5589 3.5589 3.5659 3.5659 3.5803 3.5803 4.2378 4.2378 4.3269 4.3269 4.6756 4.6756 4.7042 4.7042 13.7278 13.7278 14.1083 14.1083 15.5090 15.5090 15.5889 15.5889 k = 0.5000 0.5000 0.0625 ( 7596 PWs) bands (ev): -35.8737 -35.8737 -18.3871 -18.3871 -14.6417 -14.6417 -14.6373 -14.6373 -14.5724 -14.5724 -5.1203 -5.1203 -3.3620 -3.3620 -2.8924 -2.8924 2.6748 2.6748 2.8904 2.8904 3.5643 3.5643 3.5763 3.5763 3.6066 3.6066 4.2427 4.2427 4.3294 4.3294 4.6758 4.6758 4.7047 4.7047 13.7168 13.7168 14.1301 14.1301 15.4430 15.4430 15.5241 15.5241 k = 0.5000 0.5000 0.0750 ( 7588 PWs) bands (ev): -35.8736 -35.8736 -18.3862 -18.3862 -14.6410 -14.6410 -14.6366 -14.6366 -14.5729 -14.5729 -5.1267 -5.1267 -3.3684 -3.3684 -2.9097 -2.9097 2.6992 2.6992 2.8669 2.8669 3.5707 3.5707 3.5877 3.5877 3.6374 3.6374 4.2487 4.2487 4.3324 4.3324 4.6760 4.6760 4.7054 4.7054 13.7036 13.7036 14.1568 14.1568 15.3671 15.3671 15.4494 15.4494 k = 0.5000 0.5000 0.0875 ( 7588 PWs) bands (ev): -35.8736 -35.8736 -18.3850 -18.3850 -14.6402 -14.6402 -14.6359 -14.6359 -14.5734 -14.5734 -5.1341 -5.1341 -3.3759 -3.3759 -2.9298 -2.9298 2.7276 2.7276 2.8416 2.8416 3.5782 3.5782 3.6008 3.6008 3.6715 3.6715 4.2557 4.2557 4.3361 4.3361 4.6762 4.6762 4.7062 4.7062 13.6882 13.6882 14.1882 14.1882 15.2833 15.2833 15.3664 15.3664 k = 0.5000 0.5000 0.1000 ( 7580 PWs) bands (ev): -35.8736 -35.8736 -18.3837 -18.3837 -14.6392 -14.6392 -14.6350 -14.6350 -14.5740 -14.5740 -5.1425 -5.1425 -3.3844 -3.3844 -2.9524 -2.9524 2.7595 2.7595 2.8152 2.8152 3.5867 3.5867 3.6154 3.6154 3.7081 3.7081 4.2639 4.2639 4.3404 4.3404 4.6765 4.6765 4.7071 4.7071 13.6706 13.6706 14.2244 14.2244 15.1933 15.1933 15.2767 15.2767 k = 0.5000 0.5000 0.1125 ( 7588 PWs) bands (ev): -35.8735 -35.8735 -18.3822 -18.3822 -14.6382 -14.6382 -14.6341 -14.6341 -14.5747 -14.5747 -5.1519 -5.1519 -3.3939 -3.3939 -2.9773 -2.9773 2.7881 2.7881 2.7946 2.7946 3.5959 3.5959 3.6315 3.6315 3.7465 3.7465 4.2733 4.2733 4.3454 4.3454 4.6768 4.6768 4.7081 4.7081 13.6511 13.6511 14.2653 14.2653 15.0987 15.0987 15.1820 15.1820 k = 0.5000 0.5000 0.1250 ( 7588 PWs) bands (ev): -35.8735 -35.8735 -18.3806 -18.3806 -14.6370 -14.6370 -14.6330 -14.6330 -14.5755 -14.5755 -5.1622 -5.1622 -3.4042 -3.4042 -3.0042 -3.0042 2.7607 2.7607 2.8328 2.8328 3.6060 3.6060 3.6489 3.6489 3.7865 3.7865 4.2838 4.2838 4.3511 4.3511 4.6771 4.6771 4.7092 4.7092 13.6297 13.6297 14.3106 14.3106 15.0008 15.0008 15.0833 15.0833 k = 0.5000 0.5000 0.1375 ( 7592 PWs) bands (ev): -35.8735 -35.8735 -18.3789 -18.3789 -14.6357 -14.6357 -14.6319 -14.6319 -14.5763 -14.5763 -5.1734 -5.1734 -3.4153 -3.4153 -3.0328 -3.0328 2.7332 2.7332 2.8735 2.8735 3.6167 3.6167 3.6675 3.6675 3.8277 3.8277 4.2954 4.2954 4.3575 4.3575 4.6775 4.6775 4.7103 4.7103 13.6066 13.6066 14.3600 14.3600 14.9012 14.9012 14.9818 14.9818 k = 0.5000 0.5000 0.1500 ( 7600 PWs) bands (ev): -35.8734 -35.8734 -18.3771 -18.3771 -14.6344 -14.6344 -14.6307 -14.6307 -14.5771 -14.5771 -5.1853 -5.1853 -3.4271 -3.4271 -3.0630 -3.0630 2.7059 2.7059 2.9164 2.9164 3.6280 3.6280 3.6872 3.6872 3.8696 3.8696 4.3082 4.3082 4.3648 4.3648 4.6778 4.6778 4.7116 4.7116 13.5820 13.5820 14.4126 14.4126 14.8016 14.8016 14.8785 14.8785 k = 0.5000 0.5000 0.1625 ( 7576 PWs) bands (ev): -35.8734 -35.8734 -18.3751 -18.3751 -14.6330 -14.6330 -14.6294 -14.6294 -14.5781 -14.5781 -5.1979 -5.1979 -3.4395 -3.4395 -3.0945 -3.0945 2.6789 2.6789 2.9612 2.9612 3.6399 3.6399 3.7076 3.7076 3.9122 3.9122 4.3221 4.3221 4.3729 4.3729 4.6782 4.6782 4.7130 4.7130 13.5559 13.5559 14.4647 14.4647 14.7064 14.7064 14.7740 14.7740 k = 0.5000 0.5000 0.1750 ( 7588 PWs) bands (ev): -35.8733 -35.8733 -18.3730 -18.3730 -14.6315 -14.6315 -14.6281 -14.6281 -14.5790 -14.5790 -5.2111 -5.2111 -3.4525 -3.4525 -3.1270 -3.1270 2.6524 2.6524 3.0074 3.0074 3.6522 3.6522 3.7285 3.7285 3.9551 3.9551 4.3371 4.3371 4.3818 4.3818 4.6787 4.6787 4.7144 4.7144 13.5285 13.5285 14.4962 14.4962 14.6364 14.6364 14.6691 14.6691 k = 0.5000 0.5000 0.1875 ( 7596 PWs) bands (ev): -35.8733 -35.8733 -18.3709 -18.3709 -14.6299 -14.6299 -14.6267 -14.6267 -14.5800 -14.5800 -5.2249 -5.2249 -3.4660 -3.4660 -3.1602 -3.1602 2.6265 2.6265 3.0547 3.0547 3.6649 3.6649 3.7499 3.7499 3.9982 3.9982 4.3532 4.3532 4.3917 4.3917 4.6791 4.6791 4.7158 4.7158 13.5001 13.5001 14.4496 14.4496 14.5644 14.5644 14.6496 14.6496 k = 0.5000 0.5000 0.2000 ( 7588 PWs) bands (ev): -35.8732 -35.8732 -18.3687 -18.3687 -14.6283 -14.6283 -14.6252 -14.6252 -14.5811 -14.5811 -5.2391 -5.2391 -3.4799 -3.4799 -3.1940 -3.1940 2.6013 2.6013 3.1027 3.1027 3.6779 3.6779 3.7714 3.7714 4.0413 4.0413 4.3704 4.3704 4.4026 4.4026 4.6796 4.6796 4.7174 4.7174 13.4708 13.4708 14.3598 14.3598 14.4604 14.4604 14.7114 14.7114 k = 0.5000 0.5000 0.2125 ( 7580 PWs) bands (ev): -35.8732 -35.8732 -18.3664 -18.3664 -14.6266 -14.6266 -14.6237 -14.6237 -14.5821 -14.5821 -5.2537 -5.2537 -3.4940 -3.4940 -3.2280 -3.2280 2.5769 2.5769 3.1509 3.1509 3.6913 3.6913 3.7929 3.7929 4.0841 4.0841 4.3884 4.3884 4.4144 4.4144 4.6800 4.6800 4.7189 4.7189 13.4407 13.4407 14.2628 14.2628 14.3576 14.3576 14.7862 14.7862 k = 0.5000 0.5000 0.2250 ( 7588 PWs) bands (ev): -35.8731 -35.8731 -18.3641 -18.3641 -14.6250 -14.6250 -14.6222 -14.6222 -14.5832 -14.5832 -5.2685 -5.2685 -3.5083 -3.5083 -3.2621 -3.2621 2.5533 2.5533 3.1989 3.1989 3.7050 3.7050 3.8141 3.8141 4.1266 4.1266 4.4074 4.4074 4.4273 4.4273 4.6805 4.6805 4.7206 4.7206 13.4101 13.4101 14.1652 14.1652 14.2564 14.2564 14.8679 14.8679 k = 0.5000 0.5000 0.2375 ( 7604 PWs) bands (ev): -35.8731 -35.8731 -18.3617 -18.3617 -14.6232 -14.6232 -14.6207 -14.6207 -14.5843 -14.5843 -5.2835 -5.2835 -3.5228 -3.5228 -3.2961 -3.2961 2.5306 2.5306 3.2463 3.2463 3.7191 3.7191 3.8348 3.8348 4.1685 4.1685 4.4271 4.4271 4.4412 4.4412 4.6811 4.6811 4.7222 4.7222 13.3791 13.3791 14.0686 14.0686 14.1572 14.1572 14.9548 14.9548 k = 0.5000 0.5000 0.2500 ( 7596 PWs) bands (ev): -35.8730 -35.8730 -18.3593 -18.3593 -14.6215 -14.6215 -14.6191 -14.6191 -14.5854 -14.5854 -5.2987 -5.2987 -3.5372 -3.5372 -3.3296 -3.3296 2.5088 2.5088 3.2926 3.2926 3.7335 3.7335 3.8548 3.8548 4.2097 4.2097 4.4475 4.4475 4.4561 4.4561 4.6816 4.6816 4.7238 4.7238 13.3479 13.3479 13.9740 13.9740 14.0603 14.0603 15.0463 15.0463 k = 0.5000 0.5000 0.2625 ( 7604 PWs) bands (ev): -35.8730 -35.8730 -18.3569 -18.3569 -14.6198 -14.6198 -14.6176 -14.6176 -14.5865 -14.5865 -5.3138 -5.3138 -3.5516 -3.5516 -3.3627 -3.3627 2.4879 2.4879 3.3375 3.3375 3.7485 3.7485 3.8741 3.8741 4.2501 4.2501 4.4684 4.4684 4.4720 4.4720 4.6821 4.6821 4.7255 4.7255 13.3168 13.3168 13.8817 13.8817 13.9661 13.9661 15.1419 15.1419 k = 0.5000 0.5000 0.2750 ( 7588 PWs) bands (ev): -35.8729 -35.8729 -18.3546 -18.3546 -14.6181 -14.6181 -14.6161 -14.6161 -14.5876 -14.5876 -5.3288 -5.3288 -3.5658 -3.5658 -3.3950 -3.3950 2.4680 2.4680 3.3805 3.3805 3.7641 3.7641 3.8924 3.8924 4.2896 4.2896 4.4887 4.4887 4.4897 4.4897 4.6827 4.6827 4.7272 4.7272 13.2858 13.2858 13.7923 13.7923 13.8748 13.8748 15.2413 15.2413 k = 0.5000 0.5000 0.2875 ( 7604 PWs) bands (ev): -35.8729 -35.8729 -18.3522 -18.3522 -14.6164 -14.6164 -14.6145 -14.6145 -14.5887 -14.5887 -5.3436 -5.3436 -3.5797 -3.5797 -3.4264 -3.4264 2.4491 2.4491 3.4212 3.4212 3.7804 3.7804 3.9096 3.9096 4.3279 4.3279 4.5061 4.5061 4.5112 4.5112 4.6832 4.6832 4.7289 4.7289 13.2551 13.2551 13.7060 13.7060 13.7868 13.7868 15.3441 15.3441 k = 0.5000 0.5000 0.3000 ( 7580 PWs) bands (ev): -35.8728 -35.8728 -18.3499 -18.3499 -14.6147 -14.6147 -14.6130 -14.6130 -14.5897 -14.5897 -5.3582 -5.3582 -3.5934 -3.5934 -3.4567 -3.4567 2.4312 2.4312 3.4591 3.4591 3.7975 3.7975 3.9258 3.9258 4.3649 4.3649 4.5242 4.5242 4.5328 4.5328 4.6838 4.6838 4.7305 4.7305 13.2250 13.2250 13.6231 13.6231 13.7023 13.7023 15.4498 15.4498 k = 0.5000 0.5000 0.3125 ( 7588 PWs) bands (ev): -35.8728 -35.8728 -18.3477 -18.3477 -14.6131 -14.6131 -14.6116 -14.6116 -14.5908 -14.5908 -5.3724 -5.3724 -3.6066 -3.6066 -3.4859 -3.4859 2.4144 2.4144 3.4939 3.4939 3.8156 3.8156 3.9407 3.9407 4.4005 4.4005 4.5428 4.5428 4.5543 4.5543 4.6845 4.6845 4.7322 4.7322 13.1955 13.1955 13.5439 13.5439 13.6215 13.6215 15.5581 15.5581 k = 0.5000 0.5000 0.3250 ( 7580 PWs) bands (ev): -35.8727 -35.8727 -18.3455 -18.3455 -14.6115 -14.6115 -14.6102 -14.6102 -14.5918 -14.5918 -5.3861 -5.3861 -3.6193 -3.6193 -3.5137 -3.5137 2.3986 2.3986 3.5254 3.5254 3.8346 3.8346 3.9545 3.9545 4.4345 4.4345 4.5615 4.5615 4.5754 4.5754 4.6852 4.6852 4.7338 4.7338 13.1669 13.1669 13.4686 13.4686 13.5449 13.5449 15.6684 15.6684 k = 0.5000 0.5000 0.3375 ( 7580 PWs) bands (ev): -35.8727 -35.8727 -18.3434 -18.3434 -14.6100 -14.6100 -14.6088 -14.6088 -14.5927 -14.5927 -5.3993 -5.3993 -3.6315 -3.6315 -3.5401 -3.5401 2.3839 2.3839 3.5534 3.5534 3.8545 3.8545 3.9670 3.9670 4.4669 4.4669 4.5803 4.5803 4.5960 4.5960 4.6860 4.6860 4.7354 4.7354 13.1393 13.1393 13.3974 13.3974 13.4725 13.4725 15.7799 15.7799 k = 0.5000 0.5000 0.3500 ( 7600 PWs) bands (ev): -35.8727 -35.8727 -18.3414 -18.3414 -14.6086 -14.6086 -14.6075 -14.6075 -14.5936 -14.5936 -5.4118 -5.4118 -3.6431 -3.6431 -3.5649 -3.5649 2.3702 2.3702 3.5779 3.5779 3.8750 3.8750 3.9784 3.9784 4.4974 4.4974 4.5989 4.5989 4.6157 4.6157 4.6869 4.6869 4.7370 4.7370 13.1129 13.1129 13.3306 13.3306 13.4047 13.4047 15.8919 15.8919 k = 0.5000 0.5000 0.3625 ( 7600 PWs) bands (ev): -35.8726 -35.8726 -18.3396 -18.3396 -14.6072 -14.6072 -14.6063 -14.6063 -14.5945 -14.5945 -5.4237 -5.4237 -3.6540 -3.6540 -3.5881 -3.5881 2.3576 2.3576 3.5992 3.5992 3.8958 3.8958 3.9886 3.9886 4.5260 4.5260 4.6170 4.6170 4.6343 4.6343 4.6882 4.6882 4.7386 4.7386 13.0877 13.0877 13.2683 13.2683 13.3417 13.3417 16.0035 16.0035 k = 0.5000 0.5000 0.3750 ( 7592 PWs) bands (ev): -35.8726 -35.8726 -18.3378 -18.3378 -14.6059 -14.6059 -14.6052 -14.6052 -14.5953 -14.5953 -5.4348 -5.4348 -3.6641 -3.6641 -3.6095 -3.6095 2.3461 2.3461 3.6173 3.6173 3.9166 3.9166 3.9977 3.9977 4.5525 4.5525 4.6344 4.6344 4.6511 4.6511 4.6903 4.6903 4.7402 4.7402 13.0639 13.0639 13.2107 13.2107 13.2837 13.2837 16.1137 16.1137 k = 0.5000 0.5000 0.3875 ( 7596 PWs) bands (ev): -35.8726 -35.8726 -18.3362 -18.3362 -14.6048 -14.6048 -14.6041 -14.6041 -14.5960 -14.5960 -5.4451 -5.4451 -3.6735 -3.6735 -3.6291 -3.6291 2.3357 2.3357 3.6327 3.6327 3.9368 3.9368 4.0058 4.0058 4.5769 4.5769 4.6508 4.6508 4.6649 4.6649 4.6941 4.6941 4.7418 4.7418 13.0415 13.0415 13.1581 13.1581 13.2310 13.2310 16.2212 16.2212 k = 0.5000 0.5000 0.4000 ( 7600 PWs) bands (ev): -35.8725 -35.8725 -18.3347 -18.3347 -14.6037 -14.6037 -14.6031 -14.6031 -14.5967 -14.5967 -5.4544 -5.4544 -3.6819 -3.6819 -3.6468 -3.6468 2.3264 2.3264 3.6456 3.6456 3.9561 3.9561 4.0129 4.0129 4.5990 4.5990 4.6659 4.6659 4.6741 4.6741 4.7012 4.7012 4.7435 4.7435 13.0207 13.0207 13.1105 13.1105 13.1837 13.1837 16.3245 16.3245 k = 0.5000 0.5000 0.4125 ( 7592 PWs) bands (ev): -35.8725 -35.8725 -18.3333 -18.3333 -14.6027 -14.6027 -14.6023 -14.6023 -14.5973 -14.5973 -5.4628 -5.4628 -3.6895 -3.6895 -3.6626 -3.6626 2.3181 2.3181 3.6563 3.6563 3.9740 3.9740 4.0190 4.0190 4.6187 4.6187 4.6788 4.6788 4.6796 4.6796 4.7113 4.7113 4.7453 4.7453 13.0014 13.0014 13.0682 13.0682 13.1422 13.1422 16.4221 16.4221 k = 0.5000 0.5000 0.4250 ( 7600 PWs) bands (ev): -35.8725 -35.8725 -18.3322 -18.3322 -14.6019 -14.6019 -14.6015 -14.6015 -14.5979 -14.5979 -5.4702 -5.4702 -3.6962 -3.6962 -3.6764 -3.6764 2.3110 2.3110 3.6651 3.6651 3.9902 3.9902 4.0242 4.0242 4.6359 4.6359 4.6811 4.6811 4.6915 4.6915 4.7222 4.7222 4.7472 4.7472 12.9838 12.9838 13.0312 13.0312 13.1066 13.1066 16.5123 16.5123 k = 0.5000 0.5000 0.4375 ( 7608 PWs) bands (ev): -35.8725 -35.8725 -18.3312 -18.3312 -14.6011 -14.6011 -14.6009 -14.6009 -14.5983 -14.5983 -5.4765 -5.4765 -3.7019 -3.7019 -3.6881 -3.6881 2.3049 2.3049 3.6722 3.6722 4.0044 4.0044 4.0286 4.0286 4.6506 4.6506 4.6824 4.6824 4.7015 4.7015 4.7322 4.7322 4.7492 4.7492 12.9681 12.9681 12.9997 12.9997 13.0770 13.0770 16.5932 16.5932 k = 0.5000 0.5000 0.4500 ( 7608 PWs) bands (ev): -35.8724 -35.8724 -18.3303 -18.3303 -14.6005 -14.6005 -14.6003 -14.6003 -14.5987 -14.5987 -5.4818 -5.4818 -3.7066 -3.7066 -3.6978 -3.6978 2.3000 2.3000 3.6778 3.6778 4.0163 4.0163 4.0321 4.0321 4.6627 4.6627 4.6832 4.6832 4.7095 4.7095 4.7409 4.7409 4.7514 4.7514 12.9544 12.9544 12.9738 12.9738 13.0533 13.0533 16.6629 16.6629 k = 0.5000 0.5000 0.4625 ( 7608 PWs) bands (ev): -35.8724 -35.8724 -18.3297 -18.3297 -14.6001 -14.6001 -14.5999 -14.5999 -14.5990 -14.5990 -5.4859 -5.4859 -3.7103 -3.7103 -3.7053 -3.7053 2.2961 2.2961 3.6820 3.6820 4.0258 4.0258 4.0348 4.0348 4.6721 4.6721 4.6837 4.6837 4.7154 4.7154 4.7479 4.7479 4.7535 4.7535 12.9431 12.9431 12.9536 12.9536 13.0353 13.0353 16.7194 16.7194 k = 0.5000 0.5000 0.4750 ( 7600 PWs) bands (ev): -35.8724 -35.8724 -18.3292 -18.3292 -14.5997 -14.5997 -14.5996 -14.5996 -14.5992 -14.5992 -5.4888 -5.4888 -3.7129 -3.7129 -3.7107 -3.7107 2.2934 2.2934 3.6850 3.6850 4.0326 4.0326 4.0367 4.0367 4.6789 4.6789 4.6840 4.6840 4.7194 4.7194 4.7529 4.7529 4.7553 4.7553 12.9345 12.9345 12.9391 12.9391 13.0228 13.0228 16.7611 16.7611 k = 0.5000 0.5000 0.4875 ( 7568 PWs) bands (ev): -35.8724 -35.8724 -18.3289 -18.3289 -14.5995 -14.5995 -14.5994 -14.5994 -14.5993 -14.5993 -5.4906 -5.4906 -3.7145 -3.7145 -3.7140 -3.7140 2.2917 2.2917 3.6867 3.6867 4.0368 4.0368 4.0378 4.0378 4.6829 4.6829 4.6842 4.6842 4.7217 4.7217 4.7560 4.7560 4.7566 4.7566 12.9292 12.9292 12.9303 12.9303 13.0155 13.0155 16.7868 16.7868 k = 0.5000 0.5000 0.5000 ( 7568 PWs) bands (ev): -35.8724 -35.8724 -18.3288 -18.3288 -14.5994 -14.5994 -14.5994 -14.5994 -14.5993 -14.5993 -5.4912 -5.4912 -3.7151 -3.7151 -3.7151 -3.7151 2.2912 2.2912 3.6873 3.6873 4.0382 4.0382 4.0382 4.0382 4.6843 4.6843 4.6843 4.6843 4.7225 4.7225 4.7570 4.7570 4.7570 4.7570 12.9274 12.9274 12.9274 12.9274 13.0131 13.0131 16.7954 16.7954 Writing output data file BaLiF3.save init_run : 0.22s CPU 0.38s WALL ( 1 calls) electrons : 129.75s CPU 131.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 129.74s CPU 131.58s 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 : 0.03s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 307 calls) cegterg : 116.70s CPU 117.99s WALL ( 331 calls) Called by sum_band: Called by *egterg: h_psi : 80.01s CPU 81.15s WALL ( 5895 calls) s_psi : 2.35s CPU 2.34s WALL ( 5895 calls) g_psi : 0.22s CPU 0.28s WALL ( 5257 calls) cdiaghg : 28.14s CPU 28.37s WALL ( 5564 calls) cegterg:over : 5.27s CPU 5.21s WALL ( 5257 calls) cegterg:upda : 5.13s CPU 5.24s WALL ( 5257 calls) cegterg:last : 2.58s CPU 2.59s WALL ( 945 calls) cdiaghg:chol : 1.59s CPU 1.64s WALL ( 5564 calls) cdiaghg:inve : 0.93s CPU 0.87s WALL ( 5564 calls) cdiaghg:para : 1.67s CPU 1.64s WALL ( 11128 calls) Called by h_psi: h_psi:vloc : 74.04s CPU 75.03s WALL ( 5895 calls) h_psi:vnl : 5.69s CPU 5.85s WALL ( 5895 calls) add_vuspsi : 2.35s CPU 2.68s WALL ( 5895 calls) General routines calbec : 3.32s CPU 3.16s WALL ( 5895 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 70.79s CPU 71.52s WALL ( 513604 calls) davcio : 0.20s CPU 0.25s WALL ( 614 calls) Parallel routines fft_scatter : 24.93s CPU 25.18s WALL ( 513619 calls) PWSCF : 2m27.50s CPU 2m38.29s WALL This run was terminated on: 13:53: 9 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=