Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 8:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaLiH3.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 52 15 1726 1726 261 Max 53 53 16 1731 1731 265 Sum 1893 1893 545 62213 62213 9459 bravais-lattice index = 14 lattice parameter (alat) = 7.6024 a.u. unit-cell volume = 439.3864 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.602368 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 306 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441176 0.0441176), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808823 0.0808823), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691176 0.1691176), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191176 0.4191176), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808824 0.0808824), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691177 0.1691177), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191177 0.4191177), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 Dense grid: 62213 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 444, 24) NL pseudopotentials 0.19 Mb ( 222, 55) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1731) G-vector shells 0.00 Mb ( 370) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 444, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 55, 2, 24) The potential is recalculated from file : ./BaLiH3.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 3.0 secs Computing kpt #: 7 total cpu time spent up to now is 3.2 secs Computing kpt #: 8 total cpu time spent up to now is 3.4 secs Computing kpt #: 9 total cpu time spent up to now is 3.6 secs Computing kpt #: 10 total cpu time spent up to now is 3.8 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.5 secs Computing kpt #: 14 total cpu time spent up to now is 4.7 secs Computing kpt #: 15 total cpu time spent up to now is 5.0 secs Computing kpt #: 16 total cpu time spent up to now is 5.2 secs Computing kpt #: 17 total cpu time spent up to now is 5.4 secs Computing kpt #: 18 total cpu time spent up to now is 5.6 secs Computing kpt #: 19 total cpu time spent up to now is 5.8 secs Computing kpt #: 20 total cpu time spent up to now is 6.0 secs Computing kpt #: 21 total cpu time spent up to now is 6.2 secs Computing kpt #: 22 total cpu time spent up to now is 6.4 secs Computing kpt #: 23 total cpu time spent up to now is 6.6 secs Computing kpt #: 24 total cpu time spent up to now is 6.8 secs Computing kpt #: 25 total cpu time spent up to now is 7.0 secs Computing kpt #: 26 total cpu time spent up to now is 7.2 secs Computing kpt #: 27 total cpu time spent up to now is 7.5 secs Computing kpt #: 28 total cpu time spent up to now is 7.7 secs Computing kpt #: 29 total cpu time spent up to now is 7.9 secs Computing kpt #: 30 total cpu time spent up to now is 8.1 secs Computing kpt #: 31 total cpu time spent up to now is 8.3 secs Computing kpt #: 32 total cpu time spent up to now is 8.5 secs Computing kpt #: 33 total cpu time spent up to now is 8.7 secs Computing kpt #: 34 total cpu time spent up to now is 8.9 secs Computing kpt #: 35 total cpu time spent up to now is 9.1 secs Computing kpt #: 36 total cpu time spent up to now is 9.3 secs Computing kpt #: 37 total cpu time spent up to now is 9.5 secs Computing kpt #: 38 total cpu time spent up to now is 9.7 secs Computing kpt #: 39 total cpu time spent up to now is 9.9 secs Computing kpt #: 40 total cpu time spent up to now is 10.1 secs Computing kpt #: 41 total cpu time spent up to now is 10.3 secs Computing kpt #: 42 total cpu time spent up to now is 10.5 secs Computing kpt #: 43 total cpu time spent up to now is 10.7 secs Computing kpt #: 44 total cpu time spent up to now is 10.9 secs Computing kpt #: 45 total cpu time spent up to now is 11.1 secs Computing kpt #: 46 total cpu time spent up to now is 11.3 secs Computing kpt #: 47 total cpu time spent up to now is 11.5 secs Computing kpt #: 48 total cpu time spent up to now is 11.7 secs Computing kpt #: 49 total cpu time spent up to now is 11.9 secs Computing kpt #: 50 total cpu time spent up to now is 12.2 secs Computing kpt #: 51 total cpu time spent up to now is 12.4 secs Computing kpt #: 52 total cpu time spent up to now is 12.6 secs Computing kpt #: 53 total cpu time spent up to now is 12.8 secs Computing kpt #: 54 total cpu time spent up to now is 13.0 secs Computing kpt #: 55 total cpu time spent up to now is 13.2 secs Computing kpt #: 56 total cpu time spent up to now is 13.4 secs Computing kpt #: 57 total cpu time spent up to now is 13.6 secs Computing kpt #: 58 total cpu time spent up to now is 13.8 secs Computing kpt #: 59 total cpu time spent up to now is 14.1 secs Computing kpt #: 60 total cpu time spent up to now is 14.3 secs Computing kpt #: 61 total cpu time spent up to now is 14.5 secs Computing kpt #: 62 total cpu time spent up to now is 14.7 secs Computing kpt #: 63 total cpu time spent up to now is 14.9 secs Computing kpt #: 64 total cpu time spent up to now is 15.1 secs Computing kpt #: 65 total cpu time spent up to now is 15.3 secs Computing kpt #: 66 total cpu time spent up to now is 15.5 secs Computing kpt #: 67 total cpu time spent up to now is 15.8 secs Computing kpt #: 68 total cpu time spent up to now is 16.0 secs Computing kpt #: 69 total cpu time spent up to now is 16.2 secs Computing kpt #: 70 total cpu time spent up to now is 16.4 secs Computing kpt #: 71 total cpu time spent up to now is 16.6 secs Computing kpt #: 72 total cpu time spent up to now is 16.9 secs Computing kpt #: 73 total cpu time spent up to now is 17.1 secs Computing kpt #: 74 total cpu time spent up to now is 17.3 secs Computing kpt #: 75 total cpu time spent up to now is 17.5 secs Computing kpt #: 76 total cpu time spent up to now is 17.8 secs Computing kpt #: 77 total cpu time 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kpt #: 93 total cpu time spent up to now is 21.9 secs Computing kpt #: 94 total cpu time spent up to now is 22.1 secs Computing kpt #: 95 total cpu time spent up to now is 22.4 secs Computing kpt #: 96 total cpu time spent up to now is 22.6 secs Computing kpt #: 97 total cpu time spent up to now is 22.8 secs Computing kpt #: 98 total cpu time spent up to now is 23.0 secs Computing kpt #: 99 total cpu time spent up to now is 23.2 secs Computing kpt #: 100 total cpu time spent up to now is 23.5 secs Computing kpt #: 101 total cpu time spent up to now is 23.7 secs Computing kpt #: 102 total cpu time spent up to now is 23.9 secs Computing kpt #: 103 total cpu time spent up to now is 24.1 secs Computing kpt #: 104 total cpu time spent up to now is 24.3 secs Computing kpt #: 105 total cpu time spent up to now is 24.6 secs Computing kpt #: 106 total cpu time spent up to now is 24.8 secs Computing kpt #: 107 total cpu time spent up to now is 25.0 secs Computing kpt #: 108 total cpu time spent up to now is 25.2 secs Computing kpt #: 109 total cpu time spent up to now is 25.4 secs Computing kpt #: 110 total cpu time spent up to now is 25.6 secs Computing kpt #: 111 total cpu time spent up to now is 25.9 secs Computing kpt #: 112 total cpu time spent up to now is 26.1 secs Computing kpt #: 113 total cpu time spent up to now is 26.3 secs Computing kpt #: 114 total cpu time spent up to now is 26.5 secs Computing kpt #: 115 total cpu time spent up to now is 26.7 secs Computing kpt #: 116 total cpu time spent up to now is 26.9 secs Computing kpt #: 117 total cpu time spent up to now is 27.2 secs Computing kpt #: 118 total cpu time spent up to now is 27.4 secs Computing kpt #: 119 total cpu time spent up to now is 27.6 secs Computing kpt #: 120 total cpu time spent up to now is 27.8 secs Computing kpt #: 121 total cpu time spent up to now is 28.1 secs Computing kpt #: 122 total cpu time spent up to now is 28.3 secs Computing kpt #: 123 total cpu time spent up to now is 28.5 secs Computing kpt #: 124 total cpu time spent up to now is 28.7 secs Computing kpt #: 125 total cpu time spent up to now is 29.0 secs Computing kpt #: 126 total cpu time spent up to now is 29.2 secs Computing kpt #: 127 total cpu time spent up to now is 29.4 secs Computing kpt #: 128 total cpu time spent up to now is 29.7 secs Computing kpt #: 129 total cpu time spent up to now is 29.9 secs Computing kpt #: 130 total cpu time spent up to now is 30.1 secs Computing kpt #: 131 total cpu time spent up to now is 30.3 secs Computing kpt #: 132 total cpu time spent up to now is 30.6 secs Computing kpt #: 133 total cpu time spent up to now is 30.8 secs Computing kpt #: 134 total cpu time spent up to now is 31.0 secs Computing kpt #: 135 total cpu time spent up to now is 31.3 secs Computing kpt #: 136 total cpu time spent up to now is 31.5 secs Computing kpt #: 137 total cpu time spent up to now is 31.7 secs Computing kpt #: 138 total cpu time spent up to now is 31.9 secs Computing kpt #: 139 total cpu time spent up to now is 32.1 secs Computing kpt #: 140 total cpu time spent up to now is 32.3 secs Computing kpt #: 141 total cpu time spent up to now is 32.6 secs Computing kpt #: 142 total cpu time spent up to now is 32.8 secs Computing kpt #: 143 total cpu time spent up to now is 33.0 secs Computing kpt #: 144 total cpu time spent up to now is 33.2 secs Computing kpt #: 145 total cpu time spent up to now is 33.5 secs Computing kpt #: 146 total cpu time spent up to now is 33.7 secs Computing kpt #: 147 total cpu time spent up to now is 34.0 secs Computing kpt #: 148 total cpu time spent up to now is 34.2 secs Computing kpt #: 149 total cpu time spent up to now is 34.4 secs Computing kpt #: 150 total cpu time spent up to now is 34.6 secs Computing kpt #: 151 total cpu time spent up to now is 34.9 secs Computing kpt #: 152 total cpu time spent up to now is 35.1 secs Computing kpt #: 153 total cpu time spent up to now is 35.3 secs Computing kpt #: 154 total cpu time spent up 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Computing kpt #: 170 total cpu time spent up to now is 38.9 secs Computing kpt #: 171 total cpu time spent up to now is 39.1 secs Computing kpt #: 172 total cpu time spent up to now is 39.3 secs Computing kpt #: 173 total cpu time spent up to now is 39.5 secs Computing kpt #: 174 total cpu time spent up to now is 39.7 secs Computing kpt #: 175 total cpu time spent up to now is 39.9 secs Computing kpt #: 176 total cpu time spent up to now is 40.1 secs Computing kpt #: 177 total cpu time spent up to now is 40.3 secs Computing kpt #: 178 total cpu time spent up to now is 40.5 secs Computing kpt #: 179 total cpu time spent up to now is 40.7 secs Computing kpt #: 180 total cpu time spent up to now is 40.9 secs Computing kpt #: 181 total cpu time spent up to now is 41.1 secs Computing kpt #: 182 total cpu time spent up to now is 41.3 secs Computing kpt #: 183 total cpu time spent up to now is 41.5 secs Computing kpt #: 184 total cpu time spent up to now is 41.7 secs Computing kpt #: 185 total cpu time spent up to now is 41.9 secs Computing kpt #: 186 total cpu time spent up to now is 42.1 secs Computing kpt #: 187 total cpu time spent up to now is 42.2 secs Computing kpt #: 188 total cpu time spent up to now is 42.4 secs Computing kpt #: 189 total cpu time spent up to now is 42.6 secs Computing kpt #: 190 total cpu time spent up to now is 42.8 secs Computing kpt #: 191 total cpu time spent up to now is 43.0 secs Computing kpt #: 192 total cpu time spent up to now is 43.2 secs Computing kpt #: 193 total cpu time spent up to now is 43.4 secs Computing kpt #: 194 total cpu time spent up to now is 43.6 secs Computing kpt #: 195 total cpu time spent up to now is 43.7 secs Computing kpt #: 196 total cpu time spent up to now is 43.9 secs Computing kpt #: 197 total cpu time spent up to now is 44.1 secs Computing kpt #: 198 total cpu time spent up to now is 44.3 secs Computing kpt #: 199 total cpu time spent up to now is 44.5 secs Computing kpt #: 200 total cpu time spent up to now is 44.7 secs Computing kpt #: 201 total cpu time spent up to now is 44.9 secs Computing kpt #: 202 total cpu time spent up to now is 45.0 secs Computing kpt #: 203 total cpu time spent up to now is 45.2 secs Computing kpt #: 204 total cpu time spent up to now is 45.4 secs Computing kpt #: 205 total cpu time spent up to now is 45.6 secs Computing kpt #: 206 total cpu time spent up to now is 45.8 secs Computing kpt #: 207 total cpu time spent up to now is 45.9 secs Computing kpt #: 208 total cpu time spent up to now is 46.1 secs Computing kpt #: 209 total cpu time spent up to now is 46.3 secs Computing kpt #: 210 total cpu time spent up to now is 46.5 secs Computing kpt #: 211 total cpu time spent up to now is 46.6 secs Computing kpt #: 212 total cpu time spent up to now is 46.8 secs Computing kpt #: 213 total cpu time spent up to now is 47.0 secs Computing kpt #: 214 total cpu time spent up to now is 47.2 secs Computing kpt #: 215 total cpu time spent up to now is 47.4 secs Computing kpt #: 216 total cpu time spent up to now is 47.5 secs Computing kpt #: 217 total cpu time spent up to now is 47.7 secs Computing kpt #: 218 total cpu time spent up to now is 47.9 secs Computing kpt #: 219 total cpu time spent up to now is 48.1 secs Computing kpt #: 220 total cpu time spent up to now is 48.3 secs Computing kpt #: 221 total cpu time spent up to now is 48.5 secs Computing kpt #: 222 total cpu time spent up to now is 48.7 secs Computing kpt #: 223 total cpu time spent up to now is 48.8 secs Computing kpt #: 224 total cpu time spent up to now is 49.0 secs Computing kpt #: 225 total cpu time spent up to now is 49.2 secs Computing kpt #: 226 total cpu time spent up to now is 49.4 secs Computing kpt #: 227 total cpu time spent up to now is 49.6 secs Computing kpt #: 228 total cpu time spent up to now is 49.8 secs Computing kpt #: 229 total cpu time spent up to now is 50.0 secs Computing kpt #: 230 total cpu time spent up to now is 50.2 secs Computing kpt #: 231 total cpu time spent up to now is 50.4 secs Computing kpt #: 232 total cpu time spent up to now is 50.6 secs Computing kpt #: 233 total cpu time spent up to now is 50.8 secs Computing kpt #: 234 total cpu time spent up to now is 51.0 secs Computing kpt #: 235 total cpu time spent up to now is 51.2 secs Computing kpt #: 236 total cpu time spent up to now is 51.4 secs Computing kpt #: 237 total cpu time spent up to now is 51.6 secs Computing kpt #: 238 total cpu time spent up to now is 51.7 secs Computing kpt #: 239 total cpu time spent up to now is 51.9 secs Computing kpt #: 240 total cpu time spent up to now is 52.1 secs Computing kpt #: 241 total cpu time spent up to now is 52.4 secs Computing kpt #: 242 total cpu time spent up to now is 52.6 secs Computing kpt #: 243 total cpu time spent up to now is 52.8 secs Computing kpt #: 244 total cpu time spent up to now is 53.0 secs Computing kpt #: 245 total cpu time spent up to now is 53.2 secs Computing kpt #: 246 total cpu time spent up to now is 53.4 secs Computing kpt #: 247 total cpu time spent up to now is 53.6 secs Computing kpt #: 248 total cpu time spent up to now is 53.8 secs Computing kpt #: 249 total cpu time spent up to now is 54.0 secs Computing kpt #: 250 total cpu time spent up to now is 54.2 secs Computing kpt #: 251 total cpu time spent up to now is 54.5 secs Computing kpt #: 252 total cpu time spent up to now is 54.7 secs Computing kpt #: 253 total cpu time spent up to now is 54.9 secs Computing kpt #: 254 total cpu time spent up to now is 55.1 secs Computing kpt #: 255 total cpu time spent up to now is 55.3 secs Computing kpt #: 256 total cpu time spent up to now is 55.6 secs Computing kpt #: 257 total cpu time spent up to now is 55.8 secs Computing kpt #: 258 total cpu time spent up to now is 56.0 secs Computing kpt #: 259 total cpu time spent up to now is 56.2 secs Computing kpt #: 260 total cpu time spent up to now is 56.4 secs Computing kpt #: 261 total cpu time spent up to now is 56.6 secs Computing kpt #: 262 total cpu time spent up to now is 56.9 secs Computing kpt #: 263 total cpu time spent up to now is 57.1 secs Computing kpt #: 264 total cpu time spent up to now is 57.3 secs Computing kpt #: 265 total cpu time spent up to now is 57.5 secs Computing kpt #: 266 total cpu time spent up to now is 57.7 secs Computing kpt #: 267 total cpu time spent up to now is 58.0 secs Computing kpt #: 268 total cpu time spent up to now is 58.3 secs Computing kpt #: 269 total cpu time spent up to now is 58.5 secs Computing kpt #: 270 total cpu time spent up to now is 58.8 secs Computing kpt #: 271 total cpu time spent up to now is 59.0 secs Computing kpt #: 272 total cpu time spent up to now is 59.3 secs Computing kpt #: 273 total cpu time spent up to now is 59.6 secs Computing kpt #: 274 total cpu time spent up to now is 59.8 secs Computing kpt #: 275 total cpu time spent up to now is 60.1 secs Computing kpt #: 276 total cpu time spent up to now is 60.3 secs Computing kpt #: 277 total cpu time spent up to now is 60.5 secs Computing kpt #: 278 total cpu time spent up to now is 60.7 secs Computing kpt #: 279 total cpu time spent up to now is 60.9 secs Computing kpt #: 280 total cpu time spent up to now is 61.1 secs Computing kpt #: 281 total cpu time spent up to now is 61.3 secs Computing kpt #: 282 total cpu time spent up to now is 61.5 secs Computing kpt #: 283 total cpu time spent up to now is 61.7 secs Computing kpt #: 284 total cpu time spent up to now is 61.9 secs Computing kpt #: 285 total cpu time spent up to now is 62.1 secs Computing kpt #: 286 total cpu time spent up to now is 62.3 secs Computing kpt #: 287 total cpu time spent up to now is 62.5 secs Computing kpt #: 288 total cpu time spent up to now is 62.7 secs Computing kpt #: 289 total cpu time spent up to now is 62.9 secs Computing kpt #: 290 total cpu time spent up to now is 63.1 secs Computing kpt #: 291 total cpu time spent up to now is 63.2 secs Computing kpt #: 292 total cpu time spent up to now is 63.4 secs Computing kpt #: 293 total cpu time spent up to now is 63.6 secs Computing kpt #: 294 total cpu time spent up to now is 63.8 secs Computing kpt #: 295 total cpu time spent up to now is 64.0 secs Computing kpt #: 296 total cpu time spent up to now is 64.2 secs Computing kpt #: 297 total cpu time spent up to now is 64.3 secs Computing kpt #: 298 total cpu time spent up to now is 64.5 secs Computing kpt #: 299 total cpu time spent up to now is 64.7 secs Computing kpt #: 300 total cpu time spent up to now is 64.9 secs Computing kpt #: 301 total cpu time spent up to now is 65.1 secs Computing kpt #: 302 total cpu time spent up to now is 65.3 secs Computing kpt #: 303 total cpu time spent up to now is 65.4 secs Computing kpt #: 304 total cpu time spent up to now is 65.6 secs Computing kpt #: 305 total cpu time spent up to now is 65.8 secs Computing kpt #: 306 total cpu time spent up to now is 66.0 secs ethr = 6.25E-08, avg # of iterations = 12.9 total cpu time spent up to now is 66.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -41.2519 -41.2519 -20.0757 -20.0757 -6.6431 -6.6431 -4.6777 -4.6777 -4.6777 -4.6777 1.3210 1.3210 1.6446 1.6446 1.6446 1.6446 11.0615 11.0615 11.2879 11.2879 11.2879 11.2879 11.6901 11.6901 k = 0.0000 0.0125-0.0000 ( 7809 PWs) bands (ev): -41.2519 -41.2519 -20.0756 -20.0756 -6.6438 -6.6438 -4.6803 -4.6803 -4.6775 -4.6775 1.3237 1.3237 1.6449 1.6449 1.6491 1.6491 11.0503 11.0503 11.2666 11.2666 11.2790 11.2790 11.7108 11.7108 k = 0.0000 0.0250-0.0000 ( 7809 PWs) bands (ev): -41.2519 -41.2519 -20.0751 -20.0751 -6.6462 -6.6462 -4.6881 -4.6881 -4.6771 -4.6771 1.3314 1.3314 1.6458 1.6458 1.6630 1.6630 11.0166 11.0166 11.2138 11.2138 11.2529 11.2529 11.7625 11.7625 k = 0.0000 0.0375-0.0000 ( 7801 PWs) bands (ev): -41.2519 -41.2519 -20.0743 -20.0743 -6.6501 -6.6501 -4.7010 -4.7010 -4.6763 -4.6763 1.3431 1.3431 1.6473 1.6473 1.6871 1.6871 10.9613 10.9613 11.1462 11.1462 11.2114 11.2114 11.8288 11.8288 k = 0.0000 0.0500-0.0000 ( 7789 PWs) bands (ev): -41.2519 -41.2519 -20.0732 -20.0732 -6.6555 -6.6555 -4.7186 -4.7186 -4.6753 -4.6753 1.3577 1.3577 1.6494 1.6494 1.7222 1.7222 10.8873 10.8873 11.0733 11.0733 11.1569 11.1569 11.8997 11.8997 k = 0.0000 0.0625-0.0000 ( 7793 PWs) bands (ev): -41.2519 -41.2519 -20.0718 -20.0718 -6.6626 -6.6626 -4.7406 -4.7406 -4.6739 -4.6739 1.3735 1.3735 1.6520 1.6520 1.7695 1.7695 10.7990 10.7990 10.9977 10.9977 11.0918 11.0918 11.9703 11.9703 k = 0.0000 0.0750-0.0000 ( 7785 PWs) bands (ev): -41.2519 -41.2519 -20.0702 -20.0702 -6.6713 -6.6713 -4.7666 -4.7666 -4.6723 -4.6723 1.3897 1.3897 1.6552 1.6552 1.8295 1.8295 10.7012 10.7012 10.9196 10.9196 11.0186 11.0186 12.0381 12.0381 k = 0.0000 0.0875-0.0000 ( 7769 PWs) bands (ev): -41.2518 -41.2518 -20.0682 -20.0682 -6.6817 -6.6817 -4.7959 -4.7959 -4.6704 -4.6704 1.4055 1.4055 1.6590 1.6590 1.9023 1.9023 10.5974 10.5974 10.8386 10.8386 10.9391 10.9391 12.1017 12.1017 k = 0.0000 0.1000-0.0000 ( 7761 PWs) bands (ev): -41.2518 -41.2518 -20.0659 -20.0659 -6.6937 -6.6937 -4.8281 -4.8281 -4.6682 -4.6682 1.4207 1.4207 1.6633 1.6633 1.9875 1.9875 10.4902 10.4902 10.7552 10.7552 10.8551 10.8551 12.1602 12.1602 k = 0.0000 0.1125-0.0000 ( 7765 PWs) bands (ev): -41.2518 -41.2518 -20.0634 -20.0634 -6.7075 -6.7075 -4.8626 -4.8626 -4.6658 -4.6658 1.4354 1.4354 1.6681 1.6681 2.0843 2.0843 10.3812 10.3812 10.6697 10.6697 10.7679 10.7679 12.2131 12.2131 k = 0.0000 0.1250-0.0000 ( 7765 PWs) bands (ev): -41.2518 -41.2518 -20.0607 -20.0607 -6.7230 -6.7230 -4.8989 -4.8989 -4.6632 -4.6632 1.4497 1.4497 1.6733 1.6733 2.1921 2.1921 10.2715 10.2715 10.5828 10.5828 10.6785 10.6785 12.2603 12.2603 k = 0.0000 0.1375-0.0000 ( 7761 PWs) bands (ev): -41.2518 -41.2518 -20.0577 -20.0577 -6.7402 -6.7402 -4.9363 -4.9363 -4.6603 -4.6603 1.4637 1.4637 1.6790 1.6790 2.3098 2.3098 10.1621 10.1621 10.4951 10.4951 10.5879 10.5879 12.3017 12.3017 k = 0.0000 0.1500-0.0000 ( 7761 PWs) bands (ev): -41.2518 -41.2518 -20.0546 -20.0546 -6.7592 -6.7592 -4.9743 -4.9743 -4.6573 -4.6573 1.4776 1.4776 1.6851 1.6851 2.4365 2.4365 10.0536 10.0536 10.4071 10.4071 10.4968 10.4968 12.3372 12.3372 k = 0.0000 0.1625-0.0000 ( 7777 PWs) bands (ev): -41.2518 -41.2518 -20.0512 -20.0512 -6.7798 -6.7798 -5.0125 -5.0125 -4.6540 -4.6540 1.4916 1.4916 1.6917 1.6917 2.5715 2.5715 9.9466 9.9466 10.3193 10.3193 10.4058 10.4058 12.3671 12.3671 k = 0.0000 0.1750-0.0000 ( 7769 PWs) bands (ev): -41.2518 -41.2518 -20.0476 -20.0476 -6.8022 -6.8022 -5.0503 -5.0503 -4.6506 -4.6506 1.5057 1.5057 1.6985 1.6985 2.7139 2.7139 9.8416 9.8416 10.2322 10.2322 10.3154 10.3154 12.3914 12.3914 k = 0.0000 0.1875-0.0000 ( 7785 PWs) bands (ev): -41.2518 -41.2518 -20.0439 -20.0439 -6.8261 -6.8261 -5.0874 -5.0874 -4.6471 -4.6471 1.5200 1.5200 1.7057 1.7057 2.8629 2.8629 9.7390 9.7390 10.1461 10.1461 10.2261 10.2261 12.4104 12.4104 k = 0.0000 0.2000-0.0000 ( 7781 PWs) bands (ev): -41.2518 -41.2518 -20.0401 -20.0401 -6.8515 -6.8515 -5.1234 -5.1234 -4.6434 -4.6434 1.5344 1.5344 1.7131 1.7131 3.0177 3.0177 9.6393 9.6393 10.0615 10.0615 10.1382 10.1382 12.4243 12.4243 k = 0.0000 0.2125-0.0000 ( 7789 PWs) bands (ev): -41.2518 -41.2518 -20.0362 -20.0362 -6.8784 -6.8784 -5.1580 -5.1580 -4.6396 -4.6396 1.5490 1.5490 1.7207 1.7207 3.1775 3.1775 9.5428 9.5428 9.9787 9.9787 10.0522 10.0522 12.4332 12.4332 k = 0.0000 0.2250-0.0000 ( 7777 PWs) bands (ev): -41.2518 -41.2518 -20.0322 -20.0322 -6.9064 -6.9064 -5.1911 -5.1911 -4.6357 -4.6357 1.5638 1.5638 1.7285 1.7285 3.3417 3.3417 9.4499 9.4499 9.8978 9.8978 9.9682 9.9682 12.4374 12.4374 k = 0.0000 0.2375-0.0000 ( 7789 PWs) bands (ev): -41.2518 -41.2518 -20.0281 -20.0281 -6.9354 -6.9354 -5.2224 -5.2224 -4.6318 -4.6318 1.5787 1.5787 1.7365 1.7365 3.5093 3.5093 9.3611 9.3611 9.8192 9.8192 9.8865 9.8865 12.4369 12.4369 k = 0.0000 0.2500-0.0000 ( 7785 PWs) bands (ev): -41.2518 -41.2518 -20.0240 -20.0240 -6.9653 -6.9653 -5.2517 -5.2517 -4.6279 -4.6279 1.5937 1.5937 1.7445 1.7445 3.6797 3.6797 9.2766 9.2766 9.7431 9.7431 9.8074 9.8074 12.4320 12.4320 k = 0.0000 0.2625-0.0000 ( 7777 PWs) bands (ev): -41.2518 -41.2518 -20.0199 -20.0199 -6.9958 -6.9958 -5.2792 -5.2792 -4.6239 -4.6239 1.6087 1.6087 1.7526 1.7526 3.8520 3.8520 9.1970 9.1970 9.6697 9.6697 9.7311 9.7311 12.4225 12.4225 k = 0.0000 0.2750-0.0000 ( 7773 PWs) bands (ev): -41.2518 -41.2518 -20.0158 -20.0158 -7.0267 -7.0267 -5.3046 -5.3046 -4.6200 -4.6200 1.6237 1.6237 1.7607 1.7607 4.0254 4.0254 9.1225 9.1225 9.5991 9.5991 9.6578 9.6578 12.4087 12.4087 k = 0.0000 0.2875-0.0000 ( 7776 PWs) bands (ev): -41.2518 -41.2518 -20.0117 -20.0117 -7.0577 -7.0577 -5.3281 -5.3281 -4.6161 -4.6161 1.6386 1.6386 1.7687 1.7687 4.1989 4.1989 9.0536 9.0536 9.5316 9.5316 9.5876 9.5876 12.3904 12.3905 k = 0.0000 0.3000-0.0000 ( 7768 PWs) bands (ev): -41.2517 -41.2517 -20.0077 -20.0077 -7.0886 -7.0886 -5.3496 -5.3496 -4.6122 -4.6122 1.6532 1.6532 1.7766 1.7766 4.3715 4.3715 8.9908 8.9908 9.4672 9.4672 9.5207 9.5207 12.3677 12.3677 k = 0.0000 0.3125-0.0000 ( 7776 PWs) bands (ev): -41.2517 -41.2517 -20.0038 -20.0038 -7.1191 -7.1191 -5.3692 -5.3692 -4.6085 -4.6085 1.6676 1.6676 1.7843 1.7843 4.5423 4.5423 8.9345 8.9345 9.4061 9.4061 9.4572 9.4572 12.3404 12.3404 k = 0.0000 0.3250-0.0000 ( 7772 PWs) bands (ev): -41.2517 -41.2517 -20.0001 -20.0001 -7.1489 -7.1489 -5.3870 -5.3870 -4.6049 -4.6049 1.6816 1.6816 1.7918 1.7918 4.7099 4.7099 8.8851 8.8851 9.3485 9.3485 9.3973 9.3973 12.3085 12.3085 k = 0.0000 0.3375-0.0000 ( 7780 PWs) bands (ev): -41.2517 -41.2517 -19.9964 -19.9964 -7.1778 -7.1778 -5.4030 -5.4030 -4.6014 -4.6014 1.6951 1.6951 1.7990 1.7990 4.8734 4.8734 8.8431 8.8431 9.2944 9.2944 9.3411 9.3411 12.2719 12.2719 k = 0.0000 0.3500-0.0000 ( 7772 PWs) bands (ev): -41.2517 -41.2517 -19.9930 -19.9930 -7.2056 -7.2056 -5.4174 -5.4174 -4.5980 -4.5980 1.7081 1.7081 1.8059 1.8059 5.0312 5.0312 8.8088 8.8088 9.2439 9.2439 9.2886 9.2886 12.2307 12.2307 k = 0.0000 0.3625-0.0000 ( 7768 PWs) bands (ev): -41.2517 -41.2517 -19.9897 -19.9897 -7.2320 -7.2320 -5.4303 -5.4303 -4.5949 -4.5949 1.7205 1.7205 1.8125 1.8125 5.1822 5.1822 8.7825 8.7825 9.1972 9.1972 9.2400 9.2400 12.1849 12.1849 k = 0.0000 0.3750-0.0000 ( 7768 PWs) bands (ev): -41.2517 -41.2517 -19.9866 -19.9866 -7.2568 -7.2568 -5.4416 -5.4416 -4.5919 -4.5919 1.7322 1.7322 1.8187 1.8187 5.3248 5.3248 8.7644 8.7644 9.1543 9.1543 9.1954 9.1954 12.1349 12.1349 k = 0.0000 0.3875-0.0000 ( 7768 PWs) bands (ev): -41.2517 -41.2517 -19.9838 -19.9838 -7.2799 -7.2799 -5.4517 -5.4517 -4.5892 -4.5892 1.7430 1.7430 1.8244 1.8244 5.4576 5.4576 8.7545 8.7545 9.1152 9.1152 9.1548 9.1548 12.0813 12.0813 k = 0.0000 0.4000-0.0000 ( 7776 PWs) bands (ev): -41.2517 -41.2517 -19.9812 -19.9812 -7.3010 -7.3010 -5.4604 -5.4604 -4.5867 -4.5867 1.7530 1.7530 1.8296 1.8296 5.5794 5.5794 8.7524 8.7524 9.0801 9.0801 9.1183 9.1183 12.0248 12.0248 k = 0.0000 0.4125-0.0000 ( 7760 PWs) bands (ev): -41.2517 -41.2517 -19.9788 -19.9788 -7.3200 -7.3200 -5.4679 -5.4679 -4.5845 -4.5845 1.7620 1.7620 1.8343 1.8343 5.6889 5.6889 8.7573 8.7573 9.0490 9.0490 9.0859 9.0859 11.9669 11.9669 k = 0.0000 0.4250-0.0000 ( 7752 PWs) bands (ev): -41.2517 -41.2517 -19.9768 -19.9768 -7.3368 -7.3368 -5.4742 -5.4742 -4.5825 -4.5825 1.7699 1.7699 1.8385 1.8385 5.7850 5.7850 8.7682 8.7682 9.0220 9.0220 9.0578 9.0578 11.9091 11.9091 k = 0.0000 0.4375-0.0000 ( 7752 PWs) bands (ev): -41.2517 -41.2517 -19.9750 -19.9750 -7.3512 -7.3512 -5.4795 -5.4795 -4.5808 -4.5808 1.7768 1.7768 1.8420 1.8420 5.8671 5.8671 8.7832 8.7832 8.9990 8.9990 9.0339 9.0339 11.8536 11.8536 k = 0.0000 0.4500-0.0000 ( 7768 PWs) bands (ev): -41.2517 -41.2517 -19.9735 -19.9735 -7.3631 -7.3631 -5.4837 -5.4837 -4.5794 -4.5794 1.7825 1.7825 1.8450 1.8450 5.9346 5.9346 8.8003 8.8003 8.9802 8.9802 9.0143 9.0143 11.8030 11.8030 k = 0.0000 0.4625-0.0000 ( 7764 PWs) bands (ev): -41.2517 -41.2517 -19.9724 -19.9724 -7.3724 -7.3724 -5.4870 -5.4870 -4.5783 -4.5783 1.7869 1.7869 1.8473 1.8473 5.9872 5.9872 8.8172 8.8172 8.9655 8.9655 8.9990 8.9990 11.7598 11.7598 k = 0.0000 0.4750-0.0000 ( 7764 PWs) bands (ev): -41.2517 -41.2517 -19.9716 -19.9716 -7.3792 -7.3792 -5.4893 -5.4893 -4.5775 -4.5775 1.7902 1.7902 1.8489 1.8489 6.0248 6.0248 8.8315 8.8315 8.9550 8.9550 8.9881 8.9881 11.7267 11.7267 k = 0.0000 0.4875-0.0000 ( 7752 PWs) bands (ev): -41.2517 -41.2517 -19.9711 -19.9711 -7.3832 -7.3832 -5.4906 -5.4906 -4.5770 -4.5770 1.7921 1.7921 1.8500 1.8500 6.0473 6.0473 8.8410 8.8410 8.9487 8.9487 8.9815 8.9815 11.7058 11.7058 k = 0.0000 0.5000-0.0000 ( 7752 PWs) bands (ev): -41.2517 -41.2517 -19.9709 -19.9709 -7.3846 -7.3846 -5.4911 -5.4911 -4.5769 -4.5769 1.7927 1.7927 1.8503 1.8503 6.0548 6.0548 8.8443 8.8443 8.9466 8.9466 8.9793 8.9793 11.6987 11.6987 k = 0.0000 0.5000-0.0000 ( 7752 PWs) bands (ev): -41.2517 -41.2517 -19.9709 -19.9709 -7.3846 -7.3846 -5.4911 -5.4911 -4.5769 -4.5769 1.7927 1.7927 1.8503 1.8503 6.0548 6.0548 8.8443 8.8443 8.9466 8.9466 8.9793 8.9793 11.6987 11.6987 k = 0.0125 0.5000-0.0000 ( 7752 PWs) bands (ev): -41.2517 -41.2517 -19.9708 -19.9708 -7.3847 -7.3847 -5.4922 -5.4922 -4.5787 -4.5787 1.7963 1.7963 1.8539 1.8539 6.0545 6.0545 8.7917 8.7917 8.9604 8.9604 9.0141 9.0141 11.6944 11.6944 k = 0.0250 0.5000-0.0000 ( 7756 PWs) bands (ev): -41.2517 -41.2517 -19.9703 -19.9703 -7.3850 -7.3850 -5.4955 -5.4955 -4.5843 -4.5843 1.8049 1.8049 1.8665 1.8665 6.0537 6.0537 8.7015 8.7015 8.9667 8.9667 9.0865 9.0865 11.6816 11.6816 k = 0.0375 0.5000-0.0000 ( 7764 PWs) bands (ev): -41.2517 -41.2517 -19.9695 -19.9695 -7.3856 -7.3856 -5.5010 -5.5010 -4.5934 -4.5934 1.8143 1.8143 1.8922 1.8922 6.0523 6.0523 8.6027 8.6027 8.9731 8.9731 9.1600 9.1600 11.6603 11.6603 k = 0.0500 0.5000-0.0000 ( 7768 PWs) bands (ev): -41.2517 -41.2517 -19.9684 -19.9684 -7.3864 -7.3864 -5.5088 -5.5088 -4.6056 -4.6056 1.8223 1.8223 1.9331 1.9331 6.0503 6.0503 8.4995 8.4995 8.9816 8.9816 9.2289 9.2289 11.6309 11.6309 k = 0.0625 0.5000-0.0000 ( 7772 PWs) bands (ev): -41.2517 -41.2517 -19.9670 -19.9670 -7.3874 -7.3874 -5.5191 -5.5191 -4.6207 -4.6207 1.8292 1.8292 1.9883 1.9883 6.0477 6.0477 8.3938 8.3938 8.9923 8.9923 9.2922 9.2922 11.5936 11.5936 k = 0.0750 0.5000-0.0000 ( 7776 PWs) bands (ev): -41.2517 -41.2517 -19.9654 -19.9654 -7.3887 -7.3887 -5.5317 -5.5317 -4.6380 -4.6380 1.8359 1.8359 2.0566 2.0566 6.0445 6.0445 8.2866 8.2866 9.0052 9.0052 9.3495 9.3495 11.5489 11.5489 k = 0.0875 0.5000-0.0000 ( 7776 PWs) bands (ev): -41.2517 -41.2517 -19.9634 -19.9634 -7.3904 -7.3904 -5.5470 -5.5470 -4.6571 -4.6571 1.8428 1.8428 2.1369 2.1369 6.0405 6.0405 8.1788 8.1788 9.0205 9.0205 9.4010 9.4010 11.4973 11.4973 k = 0.1000 0.5000-0.0000 ( 7772 PWs) bands (ev): -41.2517 -41.2517 -19.9612 -19.9612 -7.3923 -7.3923 -5.5648 -5.5648 -4.6773 -4.6773 1.8503 1.8503 2.2284 2.2284 6.0356 6.0356 8.0712 8.0712 9.0381 9.0381 9.4470 9.4470 11.4395 11.4395 k = 0.1125 0.5000-0.0000 ( 7768 PWs) bands (ev): -41.2517 -41.2517 -19.9587 -19.9587 -7.3946 -7.3946 -5.5854 -5.5854 -4.6982 -4.6982 1.8584 1.8584 2.3304 2.3304 6.0299 6.0299 7.9645 7.9645 9.0579 9.0579 9.4878 9.4878 11.3760 11.3760 k = 0.1250 0.5000-0.0000 ( 7764 PWs) bands (ev): -41.2517 -41.2517 -19.9560 -19.9560 -7.3972 -7.3972 -5.6086 -5.6086 -4.7191 -4.7191 1.8672 1.8672 2.4422 2.4422 6.0232 6.0232 7.8594 7.8594 9.0800 9.0800 9.5241 9.5241 11.3076 11.3076 k = 0.1375 0.5000-0.0000 ( 7752 PWs) bands (ev): -41.2516 -41.2516 -19.9530 -19.9530 -7.4003 -7.4003 -5.6344 -5.6344 -4.7396 -4.7396 1.8766 1.8766 2.5631 2.5631 6.0154 6.0154 7.7565 7.7565 9.1043 9.1043 9.5563 9.5563 11.2350 11.2350 k = 0.1500 0.5000-0.0000 ( 7758 PWs) bands (ev): -41.2516 -41.2516 -19.9498 -19.9498 -7.4038 -7.4038 -5.6627 -5.6627 -4.7592 -4.7592 1.8867 1.8867 2.6923 2.6923 6.0063 6.0063 7.6563 7.6563 9.1308 9.1308 9.5848 9.5848 11.1591 11.1591 k = 0.1625 0.5000-0.0000 ( 7754 PWs) bands (ev): -41.2516 -41.2516 -19.9465 -19.9465 -7.4078 -7.4078 -5.6933 -5.6933 -4.7777 -4.7777 1.8974 1.8974 2.8294 2.8294 5.9958 5.9958 7.5594 7.5594 9.1595 9.1595 9.6101 9.6101 11.0805 11.0805 k = 0.1750 0.5000-0.0000 ( 7754 PWs) bands (ev): -41.2516 -41.2516 -19.9429 -19.9429 -7.4124 -7.4124 -5.7259 -5.7259 -4.7949 -4.7949 1.9086 1.9086 2.9734 2.9734 5.9837 5.9837 7.4663 7.4663 9.1903 9.1903 9.6326 9.6326 11.0000 11.0000 k = 0.1875 0.5000-0.0000 ( 7762 PWs) bands (ev): -41.2516 -41.2516 -19.9393 -19.9393 -7.4174 -7.4174 -5.7602 -5.7602 -4.8105 -4.8105 1.9203 1.9203 3.1238 3.1238 5.9700 5.9700 7.3774 7.3774 9.2231 9.2231 9.6527 9.6527 10.9184 10.9184 k = 0.2000 0.5000-0.0000 ( 7748 PWs) bands (ev): -41.2516 -41.2516 -19.9354 -19.9354 -7.4231 -7.4231 -5.7958 -5.7958 -4.8246 -4.8246 1.9325 1.9325 3.2800 3.2800 5.9543 5.9543 7.2932 7.2932 9.2580 9.2580 9.6707 9.6707 10.8362 10.8362 k = 0.2125 0.5000-0.0000 ( 7744 PWs) bands (ev): -41.2516 -41.2516 -19.9315 -19.9315 -7.4293 -7.4293 -5.8324 -5.8324 -4.8371 -4.8371 1.9451 1.9451 3.4411 3.4411 5.9367 5.9367 7.2142 7.2142 9.2948 9.2948 9.6869 9.6869 10.7542 10.7542 k = 0.2250 0.5000-0.0000 ( 7734 PWs) bands (ev): -41.2516 -41.2516 -19.9275 -19.9275 -7.4362 -7.4362 -5.8694 -5.8694 -4.8480 -4.8480 1.9581 1.9581 3.6065 3.6065 5.9169 5.9169 7.1405 7.1405 9.3334 9.3334 9.7014 9.7014 10.6730 10.6730 k = 0.2375 0.5000-0.0000 ( 7740 PWs) bands (ev): -41.2516 -41.2516 -19.9235 -19.9235 -7.4436 -7.4436 -5.9065 -5.9065 -4.8576 -4.8576 1.9713 1.9713 3.7756 3.7756 5.8950 5.8950 7.0726 7.0726 9.3739 9.3739 9.7146 9.7146 10.5930 10.5930 k = 0.2500 0.5000-0.0000 ( 7724 PWs) bands (ev): -41.2516 -41.2516 -19.9194 -19.9194 -7.4517 -7.4517 -5.9434 -5.9434 -4.8658 -4.8658 1.9846 1.9846 3.9474 3.9474 5.8710 5.8710 7.0106 7.0106 9.4160 9.4160 9.7266 9.7266 10.5150 10.5150 k = 0.2625 0.5000-0.0000 ( 7728 PWs) bands (ev): -41.2516 -41.2516 -19.9153 -19.9153 -7.4604 -7.4604 -5.9796 -5.9796 -4.8728 -4.8728 1.9981 1.9981 4.1213 4.1213 5.8448 5.8448 6.9547 6.9547 9.4596 9.4596 9.7375 9.7375 10.4393 10.4393 k = 0.2750 0.5000-0.0000 ( 7730 PWs) bands (ev): -41.2516 -41.2516 -19.9112 -19.9112 -7.4696 -7.4696 -6.0148 -6.0148 -4.8787 -4.8787 2.0116 2.0116 4.2963 4.2963 5.8169 5.8169 6.9049 6.9049 9.5047 9.5047 9.7474 9.7474 10.3664 10.3664 k = 0.2875 0.5000-0.0000 ( 7744 PWs) bands (ev): -41.2516 -41.2516 -19.9072 -19.9072 -7.4793 -7.4793 -6.0487 -6.0487 -4.8837 -4.8837 2.0251 2.0251 4.4715 4.4715 5.7874 5.7874 6.8612 6.8612 9.5511 9.5511 9.7564 9.7564 10.2969 10.2969 k = 0.3000 0.5000-0.0000 ( 7744 PWs) bands (ev): -41.2516 -41.2516 -19.9032 -19.9032 -7.4894 -7.4894 -6.0811 -6.0811 -4.8878 -4.8878 2.0384 2.0384 4.6458 4.6458 5.7568 5.7568 6.8234 6.8234 9.5985 9.5985 9.7647 9.7647 10.2310 10.2310 k = 0.3125 0.5000-0.0000 ( 7738 PWs) bands (ev): -41.2515 -41.2515 -19.8993 -19.8993 -7.4999 -7.4999 -6.1118 -6.1118 -4.8911 -4.8911 2.0515 2.0515 4.8179 4.8179 5.7259 5.7259 6.7915 6.7915 9.6468 9.6468 9.7723 9.7723 10.1693 10.1693 k = 0.3250 0.5000-0.0000 ( 7738 PWs) bands (ev): -41.2515 -41.2515 -19.8956 -19.8956 -7.5106 -7.5106 -6.1407 -6.1407 -4.8938 -4.8938 2.0642 2.0642 4.9862 4.9862 5.6954 5.6954 6.7652 6.7652 9.6958 9.6958 9.7793 9.7793 10.1121 10.1121 k = 0.3375 0.5000-0.0000 ( 7754 PWs) bands (ev): -41.2515 -41.2515 -19.8919 -19.8919 -7.5214 -7.5214 -6.1675 -6.1675 -4.8960 -4.8960 2.0766 2.0766 5.1482 5.1482 5.6668 5.6668 6.7445 6.7445 9.7450 9.7450 9.7857 9.7857 10.0598 10.0598 k = 0.3500 0.5000-0.0000 ( 7746 PWs) bands (ev): -41.2515 -41.2515 -19.8885 -19.8885 -7.5323 -7.5323 -6.1924 -6.1924 -4.8977 -4.8977 2.0885 2.0885 5.2995 5.2995 5.6437 5.6437 6.7292 6.7292 9.7897 9.7897 9.7960 9.7960 10.0126 10.0126 k = 0.3625 0.5000-0.0000 ( 7750 PWs) bands (ev): -41.2515 -41.2515 -19.8852 -19.8852 -7.5429 -7.5429 -6.2151 -6.2151 -4.8990 -4.8990 2.0998 2.0998 5.4267 5.4267 5.6380 5.6380 6.7195 6.7195 9.7964 9.7964 9.8434 9.8434 9.9708 9.9708 k = 0.3750 0.5000-0.0000 ( 7752 PWs) bands (ev): -41.2515 -41.2515 -19.8822 -19.8822 -7.5534 -7.5534 -6.2357 -6.2357 -4.9000 -4.9000 2.1104 2.1104 5.4920 5.4920 5.6860 5.6860 6.7157 6.7157 9.8012 9.8012 9.8909 9.8909 9.9352 9.9352 k = 0.3875 0.5000-0.0000 ( 7752 PWs) bands (ev): -41.2515 -41.2515 -19.8793 -19.8793 -7.5633 -7.5633 -6.2541 -6.2541 -4.9007 -4.9007 2.1203 2.1203 5.4951 5.4951 5.7862 5.7862 6.7180 6.7180 9.8054 9.8054 9.9028 9.9028 9.9394 9.9394 k = 0.4000 0.5000-0.0000 ( 7752 PWs) bands (ev): -41.2515 -41.2515 -19.8767 -19.8767 -7.5727 -7.5727 -6.2705 -6.2705 -4.9012 -4.9012 2.1294 2.1294 5.4796 5.4796 5.8930 5.8930 6.7269 6.7269 9.8092 9.8092 9.8785 9.8785 9.9834 9.9834 k = 0.4125 0.5000-0.0000 ( 7764 PWs) bands (ev): -41.2515 -41.2515 -19.8744 -19.8744 -7.5814 -7.5814 -6.2848 -6.2848 -4.9016 -4.9016 2.1376 2.1376 5.4606 5.4606 5.9896 5.9896 6.7426 6.7426 9.8125 9.8125 9.8592 9.8592 10.0252 10.0252 k = 0.4250 0.5000-0.0000 ( 7762 PWs) bands (ev): -41.2515 -41.2515 -19.8724 -19.8724 -7.5892 -7.5892 -6.2971 -6.2971 -4.9018 -4.9018 2.1448 2.1448 5.4421 5.4421 6.0709 6.0709 6.7646 6.7646 9.8154 9.8154 9.8449 9.8449 10.0636 10.0636 k = 0.4375 0.5000-0.0000 ( 7752 PWs) bands (ev): -41.2515 -41.2515 -19.8706 -19.8706 -7.5961 -7.5961 -6.3074 -6.3074 -4.9020 -4.9020 2.1510 2.1510 5.4255 5.4255 6.1356 6.1356 6.7914 6.7914 9.8178 9.8178 9.8350 9.8350 10.0975 10.0975 k = 0.4500 0.5000-0.0000 ( 7760 PWs) bands (ev): -41.2515 -41.2515 -19.8692 -19.8692 -7.6018 -7.6018 -6.3157 -6.3157 -4.9020 -4.9020 2.1562 2.1562 5.4113 5.4113 6.1843 6.1843 6.8202 6.8202 9.8197 9.8197 9.8289 9.8289 10.1256 10.1256 k = 0.4625 0.5000-0.0000 ( 7756 PWs) bands (ev): -41.2515 -41.2515 -19.8680 -19.8680 -7.6064 -7.6064 -6.3222 -6.3222 -4.9021 -4.9021 2.1603 2.1603 5.4001 5.4001 6.2189 6.2189 6.8476 6.8476 9.8209 9.8209 9.8258 9.8258 10.1465 10.1465 k = 0.4750 0.5000-0.0000 ( 7764 PWs) bands (ev): -41.2515 -41.2515 -19.8672 -19.8672 -7.6097 -7.6097 -6.3267 -6.3267 -4.9021 -4.9021 2.1632 2.1632 5.3919 5.3919 6.2417 6.2417 6.8701 6.8701 9.8213 9.8213 9.8250 9.8250 10.1587 10.1587 k = 0.4875 0.5000-0.0000 ( 7788 PWs) bands (ev): -41.2515 -41.2515 -19.8667 -19.8667 -7.6117 -7.6117 -6.3295 -6.3295 -4.9021 -4.9021 2.1650 2.1650 5.3869 5.3869 6.2545 6.2545 6.8847 6.8847 9.8213 9.8213 9.8251 9.8251 10.1632 10.1632 k = 0.5000 0.5000-0.0000 ( 7788 PWs) bands (ev): -41.2515 -41.2515 -19.8665 -19.8665 -7.6124 -7.6124 -6.3304 -6.3304 -4.9021 -4.9021 2.1656 2.1656 5.3852 5.3852 6.2586 6.2586 6.8898 6.8898 9.8213 9.8213 9.8253 9.8253 10.1640 10.1640 k = 0.5000 0.5000-0.0000 ( 7788 PWs) bands (ev): -41.2515 -41.2515 -19.8665 -19.8665 -7.6124 -7.6124 -6.3304 -6.3304 -4.9021 -4.9021 2.1656 2.1656 5.3852 5.3852 6.2586 6.2586 6.8898 6.8898 9.8213 9.8213 9.8253 9.8253 10.1640 10.1640 k = 0.4911 0.4911-0.0000 ( 7784 PWs) bands (ev): -41.2515 -41.2515 -19.8667 -19.8667 -7.6117 -7.6117 -6.3295 -6.3295 -4.9021 -4.9021 2.1649 2.1649 5.3869 5.3869 6.2544 6.2544 6.8846 6.8846 9.8208 9.8208 9.8256 9.8256 10.1633 10.1633 k = 0.4821 0.4821-0.0000 ( 7764 PWs) bands (ev): -41.2515 -41.2515 -19.8672 -19.8672 -7.6097 -7.6097 -6.3267 -6.3267 -4.9021 -4.9021 2.1631 2.1631 5.3920 5.3920 6.2420 6.2420 6.8689 6.8689 9.8173 9.8173 9.8289 9.8289 10.1604 10.1604 k = 0.4732 0.4732-0.0000 ( 7768 PWs) bands (ev): -41.2515 -41.2515 -19.8681 -19.8681 -7.6062 -7.6062 -6.3220 -6.3220 -4.9021 -4.9021 2.1601 2.1601 5.4001 5.4001 6.2215 6.2215 6.8430 6.8430 9.8109 9.8109 9.8355 9.8355 10.1535 10.1535 k = 0.4643 0.4643-0.0000 ( 7772 PWs) bands (ev): -41.2515 -41.2515 -19.8692 -19.8692 -7.6014 -7.6014 -6.3155 -6.3155 -4.9021 -4.9021 2.1560 2.1560 5.4110 5.4110 6.1935 6.1935 6.8072 6.8072 9.8024 9.8024 9.8449 9.8449 10.1413 10.1413 k = 0.4554 0.4554-0.0000 ( 7768 PWs) bands (ev): -41.2515 -41.2515 -19.8707 -19.8707 -7.5952 -7.5952 -6.3072 -6.3072 -4.9020 -4.9020 2.1506 2.1506 5.4241 5.4241 6.1585 6.1585 6.7619 6.7619 9.7929 9.7929 9.8573 9.8573 10.1241 10.1241 k = 0.4464 0.4464-0.0000 ( 7766 PWs) bands (ev): -41.2515 -41.2515 -19.8725 -19.8725 -7.5877 -7.5877 -6.2970 -6.2970 -4.9020 -4.9020 2.1442 2.1442 5.4384 5.4384 6.1175 6.1175 6.7077 6.7077 9.7829 9.7829 9.8725 9.8725 10.1030 10.1030 k = 0.4375 0.4375-0.0000 ( 7772 PWs) bands (ev): -41.2515 -41.2515 -19.8747 -19.8747 -7.5789 -7.5789 -6.2850 -6.2850 -4.9019 -4.9019 2.1366 2.1366 5.4524 5.4524 6.0719 6.0719 6.6456 6.6456 9.7733 9.7733 9.8907 9.8907 10.0791 10.0792 k = 0.4286 0.4286-0.0000 ( 7754 PWs) bands (ev): -41.2515 -41.2515 -19.8771 -19.8771 -7.5687 -7.5687 -6.2712 -6.2712 -4.9019 -4.9019 2.1280 2.1280 5.4638 5.4638 6.0238 6.0238 6.5766 6.5766 9.7649 9.7649 9.9118 9.9118 10.0534 10.0534 k = 0.4196 0.4196-0.0000 ( 7758 PWs) bands (ev): -41.2515 -41.2515 -19.8799 -19.8799 -7.5573 -7.5573 -6.2556 -6.2556 -4.9017 -4.9017 2.1184 2.1184 5.4690 5.4690 5.9759 5.9759 6.5027 6.5027 9.7581 9.7581 9.9359 9.9359 10.0265 10.0265 k = 0.4107 0.4107-0.0000 ( 7764 PWs) bands (ev): -41.2515 -41.2515 -19.8829 -19.8829 -7.5446 -7.5446 -6.2382 -6.2382 -4.9015 -4.9015 2.1078 2.1078 5.4632 5.4632 5.9314 5.9314 6.4264 6.4264 9.7537 9.7537 9.9630 9.9630 9.9994 9.9994 k = 0.4018 0.4018-0.0000 ( 7752 PWs) bands (ev): -41.2515 -41.2515 -19.8862 -19.8862 -7.5306 -7.5306 -6.2190 -6.2190 -4.9013 -4.9013 2.0963 2.0963 5.4411 5.4411 5.8922 5.8922 6.3522 6.3522 9.7518 9.7518 9.9718 9.9718 9.9936 9.9936 k = 0.3929 0.3929-0.0000 ( 7748 PWs) bands (ev): -41.2515 -41.2515 -19.8898 -19.8898 -7.5155 -7.5155 -6.1981 -6.1981 -4.9009 -4.9009 2.0839 2.0839 5.3994 5.3994 5.8552 5.8552 6.2877 6.2877 9.7528 9.7528 9.9457 9.9457 10.0265 10.0265 k = 0.3839 0.3839-0.0000 ( 7756 PWs) bands (ev): -41.2515 -41.2515 -19.8937 -19.8937 -7.4992 -7.4992 -6.1754 -6.1754 -4.9004 -4.9004 2.0707 2.0707 5.3387 5.3387 5.8106 5.8106 6.2432 6.2432 9.7569 9.7569 9.9206 9.9206 10.0625 10.0625 k = 0.3750 0.3750-0.0000 ( 7750 PWs) bands (ev): -41.2516 -41.2516 -19.8978 -19.8978 -7.4817 -7.4817 -6.1510 -6.1510 -4.8999 -4.8999 2.0568 2.0568 5.2621 5.2621 5.7475 5.7475 6.2276 6.2276 9.7642 9.7642 9.8970 9.8970 10.1014 10.1014 k = 0.3661 0.3661-0.0000 ( 7736 PWs) bands (ev): -41.2516 -41.2516 -19.9021 -19.9021 -7.4631 -7.4631 -6.1250 -6.1250 -4.8992 -4.8992 2.0422 2.0422 5.1733 5.1733 5.6631 5.6631 6.2411 6.2411 9.7745 9.7745 9.8755 9.8755 10.1430 10.1430 k = 0.3571 0.3571-0.0000 ( 7732 PWs) bands (ev): -41.2516 -41.2516 -19.9067 -19.9067 -7.4435 -7.4435 -6.0973 -6.0973 -4.8983 -4.8983 2.0269 2.0269 5.0753 5.0753 5.5614 5.5614 6.2777 6.2777 9.7875 9.7875 9.8567 9.8567 10.1873 10.1873 k = 0.3482 0.3482-0.0000 ( 7728 PWs) bands (ev): -41.2516 -41.2516 -19.9114 -19.9114 -7.4229 -7.4229 -6.0681 -6.0681 -4.8973 -4.8973 2.0111 2.0111 4.9704 4.9704 5.4478 5.4478 6.3308 6.3308 9.8018 9.8018 9.8421 9.8421 10.2342 10.2342 k = 0.3393 0.3393-0.0000 ( 7730 PWs) bands (ev): -41.2516 -41.2516 -19.9164 -19.9164 -7.4013 -7.4013 -6.0372 -6.0372 -4.8960 -4.8960 1.9949 1.9949 4.8601 4.8601 5.3261 5.3261 6.3960 6.3960 9.8095 9.8095 9.8399 9.8399 10.2834 10.2834 k = 0.3304 0.3304-0.0000 ( 7734 PWs) bands (ev): -41.2516 -41.2516 -19.9215 -19.9215 -7.3789 -7.3789 -6.0048 -6.0048 -4.8946 -4.8946 1.9781 1.9781 4.7456 4.7456 5.1987 5.1987 6.4707 6.4707 9.8040 9.8040 9.8566 9.8566 10.3350 10.3350 k = 0.3214 0.3214-0.0000 ( 7738 PWs) bands (ev): -41.2516 -41.2516 -19.9267 -19.9267 -7.3555 -7.3555 -5.9710 -5.9710 -4.8928 -4.8928 1.9611 1.9611 4.6279 4.6279 5.0672 5.0672 6.5530 6.5530 9.7963 9.7963 9.8811 9.8811 10.3887 10.3887 k = 0.3125 0.3125-0.0000 ( 7741 PWs) bands (ev): -41.2516 -41.2516 -19.9321 -19.9321 -7.3314 -7.3314 -5.9357 -5.9357 -4.8909 -4.8909 1.9437 1.9437 4.5075 4.5075 4.9328 4.9328 6.6419 6.6419 9.7906 9.7906 9.9095 9.9095 10.4444 10.4444 k = 0.3036 0.3036-0.0000 ( 7741 PWs) bands (ev): -41.2516 -41.2516 -19.9377 -19.9377 -7.3066 -7.3066 -5.8990 -5.8990 -4.8886 -4.8886 1.9261 1.9261 4.3853 4.3853 4.7963 4.7963 6.7366 6.7366 9.7876 9.7876 9.9409 9.9409 10.5020 10.5020 k = 0.2946 0.2946-0.0000 ( 7749 PWs) bands (ev): -41.2516 -41.2516 -19.9433 -19.9433 -7.2812 -7.2812 -5.8610 -5.8610 -4.8860 -4.8860 1.9082 1.9082 4.2617 4.2617 4.6585 4.6585 6.8367 6.8367 9.7877 9.7877 9.9749 9.9749 10.5613 10.5613 k = 0.2857 0.2857-0.0000 ( 7755 PWs) bands (ev): -41.2516 -41.2516 -19.9490 -19.9490 -7.2552 -7.2552 -5.8217 -5.8217 -4.8831 -4.8831 1.8903 1.8903 4.1372 4.1372 4.5198 4.5198 6.9417 6.9417 9.7909 9.7909 10.0114 10.0114 10.6221 10.6221 k = 0.2768 0.2768-0.0000 ( 7747 PWs) bands (ev): -41.2516 -41.2516 -19.9548 -19.9548 -7.2287 -7.2287 -5.7812 -5.7812 -4.8799 -4.8799 1.8723 1.8723 4.0122 4.0122 4.3808 4.3808 7.0513 7.0513 9.7973 9.7973 10.0500 10.0500 10.6843 10.6843 k = 0.2679 0.2679-0.0000 ( 7751 PWs) bands (ev): -41.2517 -41.2517 -19.9606 -19.9606 -7.2018 -7.2018 -5.7397 -5.7397 -4.8762 -4.8762 1.8542 1.8542 3.8870 3.8870 4.2419 4.2419 7.1652 7.1652 9.8071 9.8071 10.0907 10.0907 10.7477 10.7477 k = 0.2589 0.2589-0.0000 ( 7751 PWs) bands (ev): -41.2517 -41.2517 -19.9665 -19.9665 -7.1746 -7.1746 -5.6971 -5.6971 -4.8722 -4.8722 1.8362 1.8362 3.7622 3.7622 4.1035 4.1035 7.2832 7.2832 9.8202 9.8202 10.1333 10.1333 10.8121 10.8121 k = 0.2500 0.2500-0.0000 ( 7757 PWs) bands (ev): -41.2517 -41.2517 -19.9723 -19.9723 -7.1471 -7.1471 -5.6535 -5.6535 -4.8677 -4.8677 1.8183 1.8183 3.6379 3.6379 3.9660 3.9660 7.4051 7.4051 9.8367 9.8367 10.1775 10.1775 10.8774 10.8774 k = 0.2411 0.2411-0.0000 ( 7757 PWs) bands (ev): -41.2517 -41.2517 -19.9782 -19.9782 -7.1195 -7.1195 -5.6091 -5.6091 -4.8628 -4.8628 1.8004 1.8004 3.5145 3.5145 3.8297 3.8297 7.5307 7.5307 9.8567 9.8567 10.2233 10.2233 10.9434 10.9434 k = 0.2321 0.2321-0.0000 ( 7765 PWs) bands (ev): -41.2517 -41.2517 -19.9840 -19.9840 -7.0918 -7.0918 -5.5640 -5.5640 -4.8575 -4.8575 1.7828 1.7828 3.3923 3.3923 3.6949 3.6949 7.6597 7.6597 9.8800 9.8800 10.2704 10.2704 11.0098 11.0098 k = 0.2232 0.2232-0.0000 ( 7757 PWs) bands (ev): -41.2517 -41.2517 -19.9898 -19.9898 -7.0642 -7.0642 -5.5182 -5.5182 -4.8517 -4.8517 1.7652 1.7652 3.2717 3.2717 3.5620 3.5620 7.7919 7.7919 9.9068 9.9068 10.3186 10.3186 11.0764 11.0764 k = 0.2143 0.2143-0.0000 ( 7755 PWs) bands (ev): -41.2517 -41.2517 -19.9955 -19.9955 -7.0368 -7.0368 -5.4720 -5.4720 -4.8455 -4.8455 1.7479 1.7479 3.1528 3.1528 3.4313 3.4313 7.9273 7.9273 9.9370 9.9370 10.3678 10.3678 11.1431 11.1431 k = 0.2054 0.2054-0.0000 ( 7765 PWs) bands (ev): -41.2517 -41.2517 -20.0012 -20.0012 -7.0096 -7.0096 -5.4253 -5.4253 -4.8388 -4.8388 1.7309 1.7309 3.0359 3.0359 3.3030 3.3030 8.0655 8.0655 9.9706 9.9706 10.4177 10.4177 11.2094 11.2094 k = 0.1964 0.1964-0.0000 ( 7765 PWs) bands (ev): -41.2517 -41.2517 -20.0067 -20.0067 -6.9827 -6.9827 -5.3784 -5.3784 -4.8317 -4.8317 1.7140 1.7140 2.9214 2.9214 3.1775 3.1775 8.2063 8.2063 10.0076 10.0076 10.4681 10.4681 11.2752 11.2752 k = 0.1875 0.1875-0.0000 ( 7765 PWs) bands (ev): -41.2517 -41.2517 -20.0122 -20.0122 -6.9562 -6.9562 -5.3314 -5.3314 -4.8242 -4.8242 1.6974 1.6974 2.8095 2.8095 3.0551 3.0551 8.3496 8.3496 10.0479 10.0479 10.5189 10.5189 11.3402 11.3402 k = 0.1786 0.1786-0.0000 ( 7775 PWs) bands (ev): -41.2518 -41.2518 -20.0175 -20.0175 -6.9303 -6.9303 -5.2844 -5.2844 -4.8163 -4.8163 1.6810 1.6810 2.7006 2.7006 2.9360 2.9360 8.4950 8.4950 10.0915 10.0915 10.5697 10.5697 11.4040 11.4040 k = 0.1696 0.1696-0.0000 ( 7771 PWs) bands (ev): -41.2518 -41.2518 -20.0226 -20.0226 -6.9051 -6.9051 -5.2377 -5.2377 -4.8080 -4.8080 1.6648 1.6648 2.5948 2.5948 2.8205 2.8205 8.6424 8.6424 10.1383 10.1383 10.6204 10.6204 11.4662 11.4662 k = 0.1607 0.1607-0.0000 ( 7773 PWs) bands (ev): -41.2518 -41.2518 -20.0276 -20.0276 -6.8805 -6.8805 -5.1914 -5.1914 -4.7994 -4.7994 1.6488 1.6488 2.4925 2.4925 2.7090 2.7090 8.7915 8.7915 10.1883 10.1883 10.6708 10.6708 11.5266 11.5266 k = 0.1518 0.1518-0.0000 ( 7767 PWs) bands (ev): -41.2518 -41.2518 -20.0325 -20.0325 -6.8568 -6.8568 -5.1458 -5.1458 -4.7905 -4.7905 1.6329 1.6329 2.3941 2.3941 2.6017 2.6017 8.9421 8.9421 10.2412 10.2412 10.7205 10.7205 11.5845 11.5845 k = 0.1429 0.1429-0.0000 ( 7769 PWs) bands (ev): -41.2518 -41.2518 -20.0371 -20.0371 -6.8340 -6.8340 -5.1009 -5.1009 -4.7814 -4.7814 1.6169 1.6169 2.2999 2.2999 2.4989 2.4989 9.0937 9.0937 10.2972 10.2972 10.7694 10.7694 11.6397 11.6397 k = 0.1339 0.1339-0.0000 ( 7767 PWs) bands (ev): -41.2518 -41.2518 -20.0415 -20.0415 -6.8122 -6.8122 -5.0570 -5.0570 -4.7721 -4.7721 1.6007 1.6007 2.2104 2.2104 2.4008 2.4008 9.2463 9.2463 10.3558 10.3558 10.8172 10.8172 11.6917 11.6917 k = 0.1250 0.1250-0.0000 ( 7775 PWs) bands (ev): -41.2518 -41.2518 -20.0457 -20.0457 -6.7914 -6.7914 -5.0145 -5.0145 -4.7628 -4.7628 1.5842 1.5842 2.1260 2.1260 2.3078 2.3078 9.3993 9.3993 10.4171 10.4171 10.8636 10.8636 11.7398 11.7398 k = 0.1161 0.1161-0.0000 ( 7769 PWs) bands (ev): -41.2518 -41.2518 -20.0497 -20.0497 -6.7718 -6.7718 -4.9733 -4.9733 -4.7534 -4.7534 1.5670 1.5670 2.0474 2.0474 2.2200 2.2200 9.5525 9.5525 10.4808 10.4808 10.9085 10.9085 11.7837 11.7837 k = 0.1071 0.1071-0.0000 ( 7769 PWs) bands (ev): -41.2518 -41.2518 -20.0534 -20.0534 -6.7534 -6.7534 -4.9339 -4.9339 -4.7442 -4.7442 1.5488 1.5488 1.9752 1.9752 2.1378 2.1378 9.7055 9.7055 10.5466 10.5466 10.9515 10.9515 11.8228 11.8228 k = 0.0982 0.0982-0.0000 ( 7767 PWs) bands (ev): -41.2518 -41.2518 -20.0568 -20.0568 -6.7363 -6.7363 -4.8965 -4.8965 -4.7352 -4.7352 1.5293 1.5293 1.9100 1.9100 2.0612 2.0612 9.8579 9.8579 10.6141 10.6141 10.9925 10.9925 11.8564 11.8564 k = 0.0893 0.0893-0.0000 ( 7753 PWs) bands (ev): -41.2518 -41.2518 -20.0600 -20.0600 -6.7204 -6.7204 -4.8612 -4.8612 -4.7265 -4.7265 1.5081 1.5081 1.8525 1.8525 1.9906 1.9906 10.0092 10.0092 10.6829 10.6829 11.0314 11.0314 11.8838 11.8838 k = 0.0804 0.0804-0.0000 ( 7769 PWs) bands (ev): -41.2518 -41.2518 -20.0630 -20.0630 -6.7060 -6.7060 -4.8284 -4.8284 -4.7182 -4.7182 1.4850 1.4850 1.8032 1.8032 1.9261 1.9261 10.1587 10.1587 10.7525 10.7525 11.0681 11.0681 11.9042 11.9042 k = 0.0714 0.0714-0.0000 ( 7763 PWs) bands (ev): -41.2518 -41.2518 -20.0656 -20.0656 -6.6930 -6.6930 -4.7983 -4.7983 -4.7104 -4.7104 1.4602 1.4602 1.7622 1.7622 1.8679 1.8679 10.3058 10.3058 10.8220 10.8220 11.1024 11.1024 11.9165 11.9165 k = 0.0625 0.0625-0.0000 ( 7781 PWs) bands (ev): -41.2518 -41.2518 -20.0679 -20.0679 -6.6814 -6.6814 -4.7711 -4.7711 -4.7032 -4.7032 1.4344 1.4344 1.7291 1.7291 1.8162 1.8162 10.4495 10.4495 10.8907 10.8907 11.1345 11.1345 11.9194 11.9194 k = 0.0536 0.0536-0.0000 ( 7781 PWs) bands (ev): -41.2518 -41.2518 -20.0700 -20.0700 -6.6713 -6.6713 -4.7470 -4.7470 -4.6967 -4.6967 1.4088 1.4088 1.7031 1.7031 1.7711 1.7711 10.5883 10.5883 10.9575 10.9575 11.1647 11.1647 11.9113 11.9113 k = 0.0446 0.0446-0.0000 ( 7791 PWs) bands (ev): -41.2519 -41.2519 -20.0717 -20.0717 -6.6627 -6.6627 -4.7262 -4.7262 -4.6911 -4.6911 1.3845 1.3845 1.6832 1.6832 1.7327 1.7327 10.7198 10.7198 11.0214 11.0214 11.1932 11.1932 11.8908 11.8908 k = 0.0357 0.0357-0.0000 ( 7793 PWs) bands (ev): -41.2519 -41.2519 -20.0732 -20.0732 -6.6557 -6.6557 -4.7089 -4.7089 -4.6864 -4.6864 1.3630 1.3630 1.6682 1.6682 1.7011 1.7011 10.8396 10.8396 11.0825 11.0825 11.2202 11.2202 11.8570 11.8570 k = 0.0268 0.0268-0.0000 ( 7797 PWs) bands (ev): -41.2519 -41.2519 -20.0743 -20.0743 -6.6502 -6.6502 -4.6954 -4.6954 -4.6826 -4.6826 1.3452 1.3452 1.6575 1.6575 1.6764 1.6764 10.9400 10.9400 11.1433 11.1433 11.2455 11.2455 11.8111 11.8111 k = 0.0179 0.0179-0.0000 ( 7809 PWs) bands (ev): -41.2519 -41.2519 -20.0751 -20.0751 -6.6462 -6.6462 -4.6856 -4.6856 -4.6799 -4.6799 1.3319 1.3319 1.6502 1.6502 1.6588 1.6588 11.0110 11.0110 11.2066 11.2066 11.2673 11.2673 11.7583 11.7583 k = 0.0089 0.0089-0.0000 ( 7809 PWs) bands (ev): -41.2519 -41.2519 -20.0756 -20.0756 -6.6439 -6.6439 -4.6796 -4.6796 -4.6782 -4.6782 1.3238 1.3238 1.6460 1.6460 1.6481 1.6481 11.0497 11.0497 11.2633 11.2633 11.2824 11.2824 11.7108 11.7108 k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -41.2519 -41.2519 -20.0757 -20.0757 -6.6431 -6.6431 -4.6777 -4.6777 -4.6777 -4.6777 1.3210 1.3210 1.6446 1.6446 1.6446 1.6446 11.0615 11.0615 11.2879 11.2879 11.2879 11.2879 11.6901 11.6901 k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -41.2519 -41.2519 -20.0757 -20.0757 -6.6431 -6.6431 -4.6777 -4.6777 -4.6777 -4.6777 1.3210 1.3210 1.6446 1.6446 1.6446 1.6446 11.0615 11.0615 11.2879 11.2879 11.2879 11.2879 11.6901 11.6901 k = 0.0074 0.0074 0.0074 ( 7809 PWs) bands (ev): -41.2519 -41.2519 -20.0756 -20.0756 -6.6439 -6.6439 -4.6790 -4.6790 -4.6789 -4.6789 1.3238 1.3238 1.6469 1.6469 1.6473 1.6473 11.0494 11.0494 11.2623 11.2623 11.2832 11.2832 11.7109 11.7109 k = 0.0147 0.0147 0.0147 ( 7809 PWs) bands (ev): -41.2519 -41.2519 -20.0751 -20.0751 -6.6463 -6.6463 -4.6830 -4.6830 -4.6827 -4.6827 1.3322 1.3322 1.6538 1.6538 1.6554 1.6554 11.0084 11.0084 11.2063 11.2063 11.2690 11.2690 11.7578 11.7578 k = 0.0221 0.0221 0.0221 ( 7794 PWs) bands (ev): -41.2519 -41.2519 -20.0743 -20.0743 -6.6503 -6.6503 -4.6895 -4.6895 -4.6889 -4.6889 1.3462 1.3462 1.6653 1.6653 1.6688 1.6688 10.9317 10.9317 11.1504 11.1504 11.2453 11.2453 11.8088 11.8088 k = 0.0294 0.0294 0.0294 ( 7782 PWs) bands (ev): -41.2519 -41.2519 -20.0731 -20.0731 -6.6558 -6.6558 -4.6987 -4.6987 -4.6976 -4.6976 1.3657 1.3657 1.6814 1.6814 1.6875 1.6875 10.8248 10.8248 11.1021 11.1021 11.2121 11.2121 11.8539 11.8539 k = 0.0368 0.0368 0.0368 ( 7788 PWs) bands (ev): -41.2519 -41.2519 -20.0717 -20.0717 -6.6630 -6.6630 -4.7103 -4.7103 -4.7086 -4.7086 1.3906 1.3906 1.7020 1.7020 1.7115 1.7115 10.7008 10.7008 11.0550 11.0550 11.1693 11.1693 11.8911 11.8911 k = 0.0441 0.0441 0.0441 ( 7779 PWs) bands (ev): -41.2518 -41.2518 -20.0699 -20.0699 -6.6716 -6.6716 -4.7244 -4.7244 -4.7220 -4.7220 1.4209 1.4209 1.7272 1.7272 1.7407 1.7407 10.5682 10.5682 11.0040 11.0040 11.1169 11.1169 11.9215 11.9215 k = 0.0515 0.0515 0.0515 ( 7779 PWs) bands (ev): -41.2518 -41.2518 -20.0678 -20.0678 -6.6817 -6.6817 -4.7407 -4.7407 -4.7376 -4.7376 1.4563 1.4563 1.7569 1.7569 1.7749 1.7749 10.4315 10.4315 10.9465 10.9465 11.0551 11.0551 11.9467 11.9467 k = 0.0588 0.0588 0.0588 ( 7788 PWs) bands (ev): -41.2518 -41.2518 -20.0654 -20.0654 -6.6932 -6.6932 -4.7594 -4.7594 -4.7553 -4.7553 1.4967 1.4967 1.7911 1.7911 1.8141 1.8141 10.2932 10.2932 10.8815 10.8815 10.9842 10.9842 11.9685 11.9685 k = 0.0662 0.0662 0.0662 ( 7776 PWs) bands (ev): -41.2518 -41.2518 -20.0627 -20.0627 -6.7061 -6.7061 -4.7801 -4.7801 -4.7750 -4.7750 1.5420 1.5420 1.8298 1.8298 1.8582 1.8582 10.1545 10.1545 10.8087 10.8087 10.9046 10.9046 11.9882 11.9882 k = 0.0735 0.0735 0.0735 ( 7770 PWs) bands (ev): -41.2518 -41.2518 -20.0596 -20.0596 -6.7204 -6.7204 -4.8028 -4.8028 -4.7967 -4.7967 1.5919 1.5919 1.8729 1.8729 1.9070 1.9070 10.0164 10.0164 10.7282 10.7282 10.8168 10.8168 12.0066 12.0066 k = 0.0809 0.0809 0.0809 ( 7791 PWs) bands (ev): -41.2518 -41.2518 -20.0563 -20.0563 -6.7358 -6.7358 -4.8273 -4.8273 -4.8202 -4.8202 1.6462 1.6462 1.9205 1.9205 1.9604 1.9604 9.8795 9.8795 10.6403 10.6403 10.7215 10.7215 12.0244 12.0244 k = 0.0882 0.0882 0.0882 ( 7791 PWs) bands (ev): -41.2518 -41.2518 -20.0527 -20.0527 -6.7525 -6.7525 -4.8535 -4.8535 -4.8454 -4.8454 1.7048 1.7048 1.9725 1.9725 2.0183 2.0183 9.7442 9.7442 10.5455 10.5455 10.6195 10.6195 12.0421 12.0421 k = 0.0956 0.0956 0.0956 ( 7778 PWs) bands (ev): -41.2518 -41.2518 -20.0488 -20.0488 -6.7704 -6.7704 -4.8814 -4.8814 -4.8721 -4.8721 1.7673 1.7673 2.0288 2.0288 2.0805 2.0805 9.6109 9.6109 10.4444 10.4444 10.5115 10.5115 12.0600 12.0600 k = 0.1029 0.1029 0.1029 ( 7781 PWs) bands (ev): -41.2518 -41.2518 -20.0447 -20.0447 -6.7893 -6.7893 -4.9106 -4.9106 -4.9002 -4.9002 1.8335 1.8335 2.0896 2.0896 2.1468 2.1468 9.4797 9.4797 10.3377 10.3377 10.3983 10.3983 12.0783 12.0783 k = 0.1103 0.1103 0.1103 ( 7781 PWs) bands (ev): -41.2518 -41.2518 -20.0403 -20.0403 -6.8091 -6.8091 -4.9411 -4.9411 -4.9296 -4.9296 1.9031 1.9031 2.1547 2.1547 2.2172 2.2172 9.3509 9.3509 10.2261 10.2261 10.2807 10.2807 12.0972 12.0972 k = 0.1176 0.1176 0.1176 ( 7793 PWs) bands (ev): -41.2518 -41.2518 -20.0356 -20.0356 -6.8299 -6.8299 -4.9728 -4.9728 -4.9602 -4.9602 1.9760 1.9760 2.2241 2.2241 2.2914 2.2914 9.2245 9.2245 10.1104 10.1104 10.1593 10.1593 12.1168 12.1168 k = 0.1250 0.1250 0.1250 ( 7775 PWs) bands (ev): -41.2518 -41.2518 -20.0307 -20.0307 -6.8516 -6.8516 -5.0055 -5.0055 -4.9919 -4.9919 2.0518 2.0518 2.2978 2.2978 2.3693 2.3693 9.1007 9.1007 9.9912 9.9912 10.0349 10.0349 12.1372 12.1372 k = 0.1324 0.1324 0.1324 ( 7775 PWs) bands (ev): -41.2518 -41.2518 -20.0255 -20.0255 -6.8739 -6.8739 -5.0390 -5.0390 -5.0244 -5.0244 2.1302 2.1302 2.3757 2.3757 2.4507 2.4507 8.9796 8.9796 9.8692 9.8692 9.9081 9.9081 12.1584 12.1584 k = 0.1397 0.1397 0.1397 ( 7769 PWs) bands (ev): -41.2518 -41.2518 -20.0201 -20.0201 -6.8970 -6.8970 -5.0733 -5.0733 -5.0578 -5.0578 2.2112 2.2112 2.4578 2.4578 2.5356 2.5356 8.8612 8.8612 9.7450 9.7450 9.7795 9.7795 12.1804 12.1804 k = 0.1471 0.1471 0.1471 ( 7769 PWs) bands (ev): -41.2518 -41.2518 -20.0146 -20.0146 -6.9207 -6.9207 -5.1082 -5.1082 -5.0918 -5.0918 2.2944 2.2944 2.5439 2.5439 2.6236 2.6236 8.7456 8.7456 9.6191 9.6191 9.6496 9.6496 12.2032 12.2032 k = 0.1544 0.1544 0.1544 ( 7751 PWs) bands (ev): -41.2517 -41.2517 -20.0088 -20.0088 -6.9449 -6.9449 -5.1436 -5.1436 -5.1263 -5.1263 2.3798 2.3798 2.6340 2.6340 2.7148 2.7148 8.6328 8.6328 9.4922 9.4922 9.5190 9.5190 12.2268 12.2268 k = 0.1618 0.1618 0.1618 ( 7751 PWs) bands (ev): -41.2517 -41.2517 -20.0028 -20.0028 -6.9696 -6.9696 -5.1794 -5.1794 -5.1613 -5.1613 2.4671 2.4671 2.7277 2.7277 2.8089 2.8089 8.5228 8.5228 9.3646 9.3646 9.3880 9.3880 12.2509 12.2509 k = 0.1691 0.1691 0.1691 ( 7751 PWs) bands (ev): -41.2517 -41.2517 -19.9966 -19.9966 -6.9947 -6.9947 -5.2154 -5.2154 -5.1967 -5.1967 2.5563 2.5563 2.8251 2.8251 2.9057 2.9057 8.4158 8.4158 9.2368 9.2368 9.2570 9.2570 12.2755 12.2755 k = 0.1765 0.1765 0.1765 ( 7739 PWs) bands (ev): -41.2517 -41.2517 -19.9903 -19.9903 -7.0201 -7.0201 -5.2516 -5.2516 -5.2323 -5.2323 2.6472 2.6472 2.9257 2.9257 3.0052 3.0052 8.3117 8.3117 9.1092 9.1092 9.1265 9.1265 12.3002 12.3002 k = 0.1838 0.1838 0.1838 ( 7745 PWs) bands (ev): -41.2517 -41.2517 -19.9838 -19.9838 -7.0458 -7.0458 -5.2879 -5.2879 -5.2680 -5.2680 2.7398 2.7398 3.0295 3.0295 3.1073 3.1073 8.2105 8.2105 8.9820 8.9820 8.9966 8.9966 12.3249 12.3249 k = 0.1912 0.1912 0.1912 ( 7757 PWs) bands (ev): -41.2517 -41.2517 -19.9772 -19.9772 -7.0716 -7.0716 -5.3241 -5.3241 -5.3037 -5.3037 2.8340 2.8340 3.1361 3.1361 3.2116 3.2116 8.1123 8.1123 8.8556 8.8556 8.8677 8.8677 12.3490 12.3490 k = 0.1985 0.1985 0.1985 ( 7745 PWs) bands (ev): -41.2517 -41.2517 -19.9704 -19.9704 -7.0975 -7.0975 -5.3602 -5.3602 -5.3395 -5.3395 2.9298 2.9298 3.2453 3.2453 3.3182 3.3182 8.0170 8.0170 8.7303 8.7303 8.7401 8.7401 12.3721 12.3721 k = 0.2059 0.2059 0.2059 ( 7751 PWs) bands (ev): -41.2517 -41.2517 -19.9636 -19.9636 -7.1235 -7.1235 -5.3961 -5.3961 -5.3751 -5.3751 3.0269 3.0269 3.3569 3.3569 3.4268 3.4268 7.9247 7.9247 8.6063 8.6063 8.6139 8.6139 12.3932 12.3932 k = 0.2132 0.2132 0.2132 ( 7757 PWs) bands (ev): -41.2516 -41.2516 -19.9566 -19.9566 -7.1495 -7.1495 -5.4317 -5.4317 -5.4105 -5.4105 3.1255 3.1255 3.4706 3.4706 3.5374 3.5374 7.8354 7.8354 8.4839 8.4839 8.4894 8.4894 12.4115 12.4115 k = 0.2206 0.2206 0.2206 ( 7739 PWs) bands (ev): -41.2516 -41.2516 -19.9496 -19.9496 -7.1754 -7.1754 -5.4670 -5.4670 -5.4456 -5.4456 3.2253 3.2253 3.5862 3.5862 3.6498 3.6498 7.7491 7.7491 8.3631 8.3631 8.3668 8.3668 12.4257 12.4257 k = 0.2279 0.2279 0.2279 ( 7739 PWs) bands (ev): -41.2516 -41.2516 -19.9425 -19.9425 -7.2012 -7.2012 -5.5018 -5.5018 -5.4804 -5.4804 3.3263 3.3263 3.7033 3.7033 3.7638 3.7638 7.6658 7.6658 8.2443 8.2443 8.2462 8.2462 12.4340 12.4340 k = 0.2353 0.2353 0.2353 ( 7736 PWs) bands (ev): -41.2516 -41.2516 -19.9353 -19.9353 -7.2268 -7.2268 -5.5361 -5.5361 -5.5148 -5.5148 3.4283 3.4283 3.8218 3.8218 3.8793 3.8793 7.5856 7.5856 8.1275 8.1275 8.1278 8.1278 12.4346 12.4346 k = 0.2426 0.2426 0.2426 ( 7748 PWs) bands (ev): -41.2516 -41.2516 -19.9281 -19.9281 -7.2522 -7.2522 -5.5699 -5.5699 -5.5487 -5.5487 3.5313 3.5313 3.9415 3.9415 3.9962 3.9962 7.5084 7.5084 8.0117 8.0117 8.0129 8.0129 12.4253 12.4253 k = 0.2500 0.2500 0.2500 ( 7772 PWs) bands (ev): -41.2516 -41.2516 -19.9209 -19.9209 -7.2773 -7.2773 -5.6031 -5.6031 -5.5821 -5.5821 3.6351 3.6351 4.0619 4.0619 4.1143 4.1143 7.4344 7.4344 7.8981 7.8981 7.9007 7.9007 12.4038 12.4038 k = 0.2574 0.2574 0.2574 ( 7751 PWs) bands (ev): -41.2516 -41.2516 -19.9137 -19.9137 -7.3021 -7.3021 -5.6357 -5.6357 -5.6150 -5.6150 3.7396 3.7396 4.1829 4.1829 4.2335 4.2335 7.3634 7.3634 7.7871 7.7871 7.7909 7.7909 12.3684 12.3684 k = 0.2647 0.2647 0.2647 ( 7742 PWs) bands (ev): -41.2516 -41.2516 -19.9065 -19.9065 -7.3265 -7.3265 -5.6676 -5.6676 -5.6472 -5.6472 3.8446 3.8446 4.3041 4.3041 4.3536 4.3536 7.2957 7.2957 7.6788 7.6788 7.6838 7.6838 12.3182 12.3182 k = 0.2721 0.2721 0.2721 ( 7748 PWs) bands (ev): -41.2516 -41.2516 -19.8993 -19.8993 -7.3505 -7.3505 -5.6987 -5.6987 -5.6788 -5.6788 3.9500 3.9500 4.4253 4.4253 4.4744 4.4744 7.2312 7.2312 7.5733 7.5733 7.5793 7.5793 12.2533 12.2533 k = 0.2794 0.2794 0.2794 ( 7748 PWs) bands (ev): -41.2515 -41.2515 -19.8921 -19.8921 -7.3740 -7.3740 -5.7291 -5.7291 -5.7096 -5.7096 4.0556 4.0556 4.5461 4.5461 4.5958 4.5958 7.1700 7.1700 7.4708 7.4708 7.4777 7.4777 12.1751 12.1751 k = 0.2868 0.2868 0.2868 ( 7748 PWs) bands (ev): -41.2515 -41.2515 -19.8851 -19.8851 -7.3971 -7.3971 -5.7586 -5.7586 -5.7397 -5.7397 4.1612 4.1612 4.6663 4.6663 4.7175 4.7175 7.1122 7.1122 7.3713 7.3713 7.3790 7.3790 12.0858 12.0858 k = 0.2941 0.2941 0.2941 ( 7748 PWs) bands (ev): -41.2515 -41.2515 -19.8780 -19.8780 -7.4196 -7.4196 -5.7873 -5.7873 -5.7691 -5.7691 4.2666 4.2666 4.7853 4.7853 4.8394 4.8394 7.0580 7.0580 7.2750 7.2750 7.2833 7.2833 11.9879 11.9879 k = 0.3015 0.3015 0.3015 ( 7754 PWs) bands (ev): -41.2515 -41.2515 -19.8711 -19.8711 -7.4415 -7.4415 -5.8152 -5.8152 -5.7976 -5.7976 4.3716 4.3716 4.9028 4.9028 4.9612 4.9612 7.0073 7.0073 7.1821 7.1821 7.1908 7.1908 11.8839 11.8839 k = 0.3088 0.3088 0.3088 ( 7757 PWs) bands (ev): -41.2515 -41.2515 -19.8643 -19.8643 -7.4629 -7.4629 -5.8422 -5.8422 -5.8253 -5.8253 4.4760 4.4760 5.0184 5.0184 5.0827 5.0827 6.9605 6.9605 7.0927 7.0927 7.1017 7.1017 11.7758 11.7758 k = 0.3162 0.3162 0.3162 ( 7751 PWs) bands (ev): -41.2515 -41.2515 -19.8576 -19.8576 -7.4837 -7.4837 -5.8682 -5.8682 -5.8521 -5.8521 4.5795 4.5795 5.1314 5.1314 5.2034 5.2034 6.9173 6.9173 7.0070 7.0070 7.0165 7.0165 11.6656 11.6656 k = 0.3235 0.3235 0.3235 ( 7763 PWs) bands (ev): -41.2515 -41.2515 -19.8510 -19.8510 -7.5038 -7.5038 -5.8934 -5.8934 -5.8780 -5.8780 4.6817 4.6817 5.2412 5.2412 5.3231 5.3231 6.8769 6.8769 6.9252 6.9252 6.9366 6.9366 11.5546 11.5546 k = 0.3309 0.3309 0.3309 ( 7766 PWs) bands (ev): -41.2515 -41.2515 -19.8446 -19.8446 -7.5233 -7.5233 -5.9175 -5.9175 -5.9030 -5.9030 4.7825 4.7825 5.3472 5.3472 5.4411 5.4411 6.8314 6.8314 6.8477 6.8477 6.8702 6.8702 11.4442 11.4442 k = 0.3382 0.3382 0.3382 ( 7763 PWs) bands (ev): -41.2515 -41.2515 -19.8383 -19.8383 -7.5420 -7.5420 -5.9408 -5.9408 -5.9271 -5.9271 4.8815 4.8815 5.4485 5.4485 5.5568 5.5568 6.7673 6.7673 6.7751 6.7751 6.8319 6.8319 11.3351 11.3351 k = 0.3456 0.3456 0.3456 ( 7757 PWs) bands (ev): -41.2514 -41.2514 -19.8322 -19.8322 -7.5601 -7.5601 -5.9630 -5.9630 -5.9502 -5.9502 4.9782 4.9782 5.5441 5.5441 5.6691 5.6691 6.6980 6.6980 6.7082 6.7082 6.8088 6.8088 11.2283 11.2283 k = 0.3529 0.3529 0.3529 ( 7775 PWs) bands (ev): -41.2514 -41.2514 -19.8263 -19.8263 -7.5774 -7.5774 -5.9842 -5.9842 -5.9723 -5.9723 5.0722 5.0722 5.6330 5.6330 5.7764 5.7764 6.6309 6.6309 6.6483 6.6483 6.7947 6.7947 11.1243 11.1243 k = 0.3603 0.3603 0.3603 ( 7775 PWs) bands (ev): -41.2514 -41.2514 -19.8206 -19.8206 -7.5940 -7.5940 -6.0044 -6.0044 -5.9934 -5.9934 5.1630 5.1630 5.7139 5.7139 5.8763 5.8763 6.5675 6.5675 6.5978 6.5978 6.7893 6.7893 11.0235 11.0235 k = 0.3676 0.3676 0.3676 ( 7757 PWs) bands (ev): -41.2514 -41.2514 -19.8151 -19.8151 -7.6098 -7.6098 -6.0237 -6.0237 -6.0135 -6.0135 5.2501 5.2501 5.7856 5.7856 5.9642 5.9642 6.5086 6.5086 6.5608 6.5608 6.7929 6.7929 10.9265 10.9265 k = 0.3750 0.3750 0.3750 ( 7754 PWs) bands (ev): -41.2514 -41.2514 -19.8098 -19.8098 -7.6249 -7.6249 -6.0419 -6.0419 -6.0326 -6.0326 5.3329 5.3329 5.8471 5.8471 6.0334 6.0334 6.4548 6.4548 6.5437 6.5437 6.8060 6.8060 10.8335 10.8335 k = 0.3824 0.3824 0.3824 ( 7760 PWs) bands (ev): -41.2514 -41.2514 -19.8047 -19.8047 -7.6391 -7.6391 -6.0590 -6.0590 -6.0507 -6.0507 5.4105 5.4105 5.8974 5.8974 6.0762 6.0762 6.4070 6.4070 6.5540 6.5540 6.8286 6.8286 10.7448 10.7448 k = 0.3897 0.3897 0.3897 ( 7760 PWs) bands (ev): -41.2514 -41.2514 -19.8000 -19.8000 -7.6525 -7.6525 -6.0752 -6.0752 -6.0677 -6.0677 5.4822 5.4822 5.9362 5.9362 6.0903 6.0903 6.3665 6.3665 6.5935 6.5935 6.8602 6.8602 10.6607 10.6607 k = 0.3971 0.3971 0.3971 ( 7763 PWs) bands (ev): -41.2514 -41.2514 -19.7954 -19.7954 -7.6651 -7.6651 -6.0903 -6.0903 -6.0836 -6.0836 5.5472 5.5472 5.9630 5.9630 6.0823 6.0823 6.3350 6.3350 6.6554 6.6554 6.8996 6.8996 10.5814 10.5814 k = 0.4044 0.4044 0.4044 ( 7763 PWs) bands (ev): -41.2514 -41.2514 -19.7911 -19.7911 -7.6769 -7.6769 -6.1044 -6.1044 -6.0985 -6.0985 5.6048 5.6048 5.9779 5.9779 6.0612 6.0612 6.3142 6.3142 6.7300 6.7300 6.9451 6.9451 10.5069 10.5069 k = 0.4118 0.4118 0.4118 ( 7760 PWs) bands (ev): -41.2514 -41.2514 -19.7872 -19.7872 -7.6879 -7.6879 -6.1174 -6.1174 -6.1124 -6.1124 5.6544 5.6544 5.9813 5.9813 6.0340 6.0340 6.3053 6.3053 6.8100 6.8100 6.9947 6.9947 10.4376 10.4376 k = 0.4191 0.4191 0.4191 ( 7760 PWs) bands (ev): -41.2514 -41.2514 -19.7835 -19.7835 -7.6980 -7.6980 -6.1294 -6.1294 -6.1251 -6.1251 5.6958 5.6958 5.9751 5.9751 6.0046 6.0046 6.3081 6.3081 6.8910 6.8910 7.0466 7.0466 10.3734 10.3734 k = 0.4265 0.4265 0.4265 ( 7754 PWs) bands (ev): -41.2514 -41.2514 -19.7800 -19.7800 -7.7072 -7.7072 -6.1403 -6.1403 -6.1367 -6.1367 5.7291 5.7291 5.9622 5.9622 5.9751 5.9751 6.3204 6.3204 6.9703 6.9703 7.0991 7.0991 10.3146 10.3146 k = 0.4338 0.4338 0.4338 ( 7748 PWs) bands (ev): -41.2514 -41.2514 -19.7769 -19.7769 -7.7156 -7.7156 -6.1502 -6.1502 -6.1473 -6.1473 5.7552 5.7552 5.9453 5.9453 5.9469 5.9469 6.3394 6.3394 7.0460 7.0460 7.1505 7.1505 10.2611 10.2611 k = 0.4412 0.4412 0.4412 ( 7736 PWs) bands (ev): -41.2513 -41.2513 -19.7741 -19.7741 -7.7231 -7.7231 -6.1591 -6.1591 -6.1567 -6.1567 5.7749 5.7749 5.9207 5.9207 5.9270 5.9270 6.3625 6.3625 7.1168 7.1168 7.1996 7.1996 10.2131 10.2131 k = 0.4485 0.4485 0.4485 ( 7736 PWs) bands (ev): -41.2513 -41.2513 -19.7716 -19.7716 -7.7297 -7.7297 -6.1669 -6.1669 -6.1651 -6.1651 5.7894 5.7894 5.8970 5.8970 5.9088 5.9088 6.3873 6.3873 7.1817 7.1817 7.2454 7.2454 10.1707 10.1707 k = 0.4559 0.4559 0.4559 ( 7724 PWs) bands (ev): -41.2513 -41.2513 -19.7695 -19.7695 -7.7355 -7.7355 -6.1737 -6.1737 -6.1723 -6.1723 5.7998 5.7998 5.8761 5.8761 5.8919 5.8919 6.4119 6.4119 7.2397 7.2397 7.2867 7.2867 10.1338 10.1338 k = 0.4632 0.4632 0.4632 ( 7724 PWs) bands (ev): -41.2513 -41.2513 -19.7676 -19.7676 -7.7404 -7.7404 -6.1794 -6.1794 -6.1785 -6.1785 5.8070 5.8070 5.8581 5.8581 5.8770 5.8770 6.4348 6.4348 7.2902 7.2902 7.3230 7.3230 10.1025 10.1025 k = 0.4706 0.4706 0.4706 ( 7724 PWs) bands (ev): -41.2513 -41.2513 -19.7661 -19.7661 -7.7444 -7.7444 -6.1841 -6.1841 -6.1835 -6.1835 5.8117 5.8117 5.8433 5.8433 5.8646 5.8646 6.4549 6.4549 7.3324 7.3324 7.3535 7.3535 10.0769 10.0769 k = 0.4779 0.4779 0.4779 ( 7724 PWs) bands (ev): -41.2513 -41.2513 -19.7650 -19.7650 -7.7475 -7.7475 -6.1877 -6.1877 -6.1874 -6.1874 5.8145 5.8145 5.8317 5.8317 5.8549 5.8549 6.4713 6.4713 7.3659 7.3659 7.3778 7.3778 10.0569 10.0569 k = 0.4853 0.4853 0.4853 ( 7724 PWs) bands (ev): -41.2513 -41.2513 -19.7641 -19.7641 -7.7497 -7.7497 -6.1903 -6.1903 -6.1902 -6.1902 5.8160 5.8160 5.8233 5.8233 5.8482 5.8482 6.4834 6.4834 7.3901 7.3901 7.3954 7.3954 10.0426 10.0426 k = 0.4926 0.4926 0.4926 ( 7736 PWs) bands (ev): -41.2513 -41.2513 -19.7636 -19.7636 -7.7511 -7.7511 -6.1919 -6.1919 -6.1919 -6.1919 5.8165 5.8165 5.8183 5.8183 5.8443 5.8443 6.4908 6.4908 7.4048 7.4048 7.4061 7.4061 10.0341 10.0341 k = 0.5000 0.5000 0.5000 ( 7784 PWs) bands (ev): -41.2514 -41.2514 -19.7634 -19.7634 -7.7515 -7.7515 -6.1924 -6.1924 -6.1924 -6.1924 5.8166 5.8166 5.8166 5.8166 5.8431 5.8431 6.4933 6.4933 7.4097 7.4097 7.4097 7.4097 10.0312 10.0312 k = 0.5000 0.5000 0.5000 ( 7784 PWs) bands (ev): -41.2514 -41.2514 -19.7634 -19.7634 -7.7515 -7.7515 -6.1924 -6.1924 -6.1924 -6.1924 5.8166 5.8166 5.8166 5.8166 5.8431 5.8431 6.4933 6.4933 7.4097 7.4097 7.4097 7.4097 10.0312 10.0312 k = 0.4911 0.5000 0.4911 ( 7734 PWs) bands (ev): -41.2513 -41.2513 -19.7636 -19.7636 -7.7511 -7.7511 -6.1923 -6.1923 -6.1915 -6.1915 5.8166 5.8166 5.8182 5.8182 5.8443 5.8443 6.4908 6.4908 7.4033 7.4033 7.4078 7.4078 10.0340 10.0340 k = 0.4821 0.5000 0.4821 ( 7734 PWs) bands (ev): -41.2513 -41.2513 -19.7641 -19.7641 -7.7498 -7.7498 -6.1918 -6.1918 -6.1888 -6.1888 5.8161 5.8161 5.8229 5.8229 5.8483 5.8483 6.4834 6.4834 7.3841 7.3841 7.4022 7.4022 10.0424 10.0424 k = 0.4732 0.5000 0.4732 ( 7730 PWs) bands (ev): -41.2513 -41.2513 -19.7649 -19.7649 -7.7476 -7.7476 -6.1910 -6.1910 -6.1843 -6.1843 5.8146 5.8146 5.8305 5.8305 5.8556 5.8556 6.4710 6.4710 7.3526 7.3526 7.3934 7.3934 10.0565 10.0565 k = 0.4643 0.5000 0.4643 ( 7730 PWs) bands (ev): -41.2513 -41.2513 -19.7661 -19.7661 -7.7446 -7.7446 -6.1899 -6.1899 -6.1779 -6.1779 5.8118 5.8118 5.8408 5.8408 5.8663 5.8663 6.4537 6.4537 7.3093 7.3093 7.3818 7.3818 10.0760 10.0760 k = 0.4554 0.5000 0.4554 ( 7730 PWs) bands (ev): -41.2513 -41.2513 -19.7676 -19.7676 -7.7407 -7.7407 -6.1885 -6.1885 -6.1698 -6.1698 5.8075 5.8075 5.8535 5.8535 5.8800 5.8800 6.4316 6.4316 7.2553 7.2553 7.3682 7.3682 10.1012 10.1012 k = 0.4464 0.5000 0.4464 ( 7730 PWs) bands (ev): -41.2513 -41.2513 -19.7694 -19.7694 -7.7360 -7.7360 -6.1867 -6.1867 -6.1598 -6.1598 5.8016 5.8016 5.8686 5.8686 5.8958 5.8958 6.4053 6.4053 7.1916 7.1916 7.3535 7.3535 10.1318 10.1318 k = 0.4375 0.5000 0.4375 ( 7746 PWs) bands (ev): -41.2513 -41.2513 -19.7715 -19.7715 -7.7305 -7.7305 -6.1846 -6.1846 -6.1481 -6.1481 5.7937 5.7937 5.8858 5.8858 5.9124 5.9124 6.3758 6.3758 7.1198 7.1198 7.3384 7.3384 10.1678 10.1678 k = 0.4286 0.5000 0.4286 ( 7750 PWs) bands (ev): -41.2514 -41.2514 -19.7739 -19.7739 -7.7242 -7.7242 -6.1820 -6.1820 -6.1345 -6.1345 5.7833 5.7833 5.9040 5.9040 5.9284 5.9284 6.3449 6.3449 7.0416 7.0416 7.3238 7.3238 10.2092 10.2092 k = 0.4196 0.5000 0.4196 ( 7746 PWs) bands (ev): -41.2514 -41.2514 -19.7766 -19.7766 -7.7173 -7.7173 -6.1790 -6.1790 -6.1193 -6.1193 5.7691 5.7691 5.9199 5.9199 5.9443 5.9443 6.3149 6.3149 6.9597 6.9597 7.3102 7.3102 10.2559 10.2559 k = 0.4107 0.5000 0.4107 ( 7750 PWs) bands (ev): -41.2514 -41.2514 -19.7796 -19.7796 -7.7096 -7.7096 -6.1756 -6.1756 -6.1022 -6.1022 5.7492 5.7492 5.9258 5.9258 5.9651 5.9651 6.2880 6.2880 6.8779 6.8779 7.2983 7.2983 10.3078 10.3078 k = 0.4018 0.5000 0.4018 ( 7758 PWs) bands (ev): -41.2514 -41.2514 -19.7829 -19.7829 -7.7012 -7.7012 -6.1716 -6.1716 -6.0835 -6.0835 5.7208 5.7208 5.9198 5.9198 5.9914 5.9914 6.2632 6.2632 6.8024 6.8024 7.2881 7.2881 10.3647 10.3647 k = 0.3929 0.5000 0.3929 ( 7766 PWs) bands (ev): -41.2514 -41.2514 -19.7864 -19.7864 -7.6923 -7.6923 -6.1672 -6.1672 -6.0630 -6.0630 5.6801 5.6801 5.9066 5.9066 6.0215 6.0215 6.2334 6.2334 6.7423 6.7423 7.2800 7.2800 10.4266 10.4266 k = 0.3839 0.5000 0.3839 ( 7766 PWs) bands (ev): -41.2514 -41.2514 -19.7903 -19.7903 -7.6827 -7.6827 -6.1621 -6.1621 -6.0408 -6.0408 5.6246 5.6246 5.8913 5.8913 6.0545 6.0545 6.1876 6.1876 6.7083 6.7083 7.2740 7.2740 10.4932 10.4932 k = 0.3750 0.5000 0.3750 ( 7768 PWs) bands (ev): -41.2514 -41.2514 -19.7943 -19.7943 -7.6727 -7.6727 -6.1565 -6.1565 -6.0170 -6.0170 5.5540 5.5540 5.8777 5.8777 6.0877 6.0877 6.1206 6.1206 6.7062 6.7062 7.2700 7.2700 10.5644 10.5644 k = 0.3661 0.5000 0.3661 ( 7758 PWs) bands (ev): -41.2514 -41.2514 -19.7986 -19.7986 -7.6622 -7.6622 -6.1502 -6.1502 -5.9915 -5.9915 5.4704 5.4704 5.8669 5.8669 6.0235 6.0235 6.1315 6.1315 6.7328 6.7328 7.2680 7.2680 10.6400 10.6400 k = 0.3571 0.5000 0.3571 ( 7778 PWs) bands (ev): -41.2514 -41.2514 -19.8031 -19.8031 -7.6513 -7.6513 -6.1432 -6.1432 -5.9645 -5.9645 5.3761 5.3761 5.8575 5.8575 5.9167 5.9167 6.1725 6.1725 6.7812 6.7812 7.2678 7.2678 10.7196 10.7196 k = 0.3482 0.5000 0.3482 ( 7766 PWs) bands (ev): -41.2514 -41.2514 -19.8078 -19.8078 -7.6401 -7.6401 -6.1355 -6.1355 -5.9358 -5.9358 5.2736 5.2736 5.7915 5.7915 5.8572 5.8572 6.2166 6.2166 6.8453 6.8453 7.2693 7.2693 10.8030 10.8030 k = 0.3393 0.5000 0.3393 ( 7762 PWs) bands (ev): -41.2514 -41.2514 -19.8127 -19.8127 -7.6286 -7.6286 -6.1270 -6.1270 -5.9056 -5.9056 5.1646 5.1646 5.6653 5.6653 5.8523 5.8523 6.2634 6.2634 6.9213 6.9213 7.2725 7.2725 10.8898 10.8898 k = 0.3304 0.5000 0.3304 ( 7766 PWs) bands (ev): -41.2514 -41.2514 -19.8177 -19.8177 -7.6169 -7.6169 -6.1177 -6.1177 -5.8739 -5.8739 5.0507 5.0507 5.5327 5.5327 5.8502 5.8502 6.3129 6.3129 7.0066 7.0066 7.2774 7.2774 10.9794 10.9794 k = 0.3214 0.5000 0.3214 ( 7766 PWs) bands (ev): -41.2514 -41.2514 -19.8230 -19.8230 -7.6051 -7.6051 -6.1075 -6.1075 -5.8407 -5.8407 4.9329 4.9329 5.3961 5.3961 5.8498 5.8498 6.3649 6.3649 7.0995 7.0995 7.2842 7.2842 11.0714 11.0714 k = 0.3125 0.5000 0.3125 ( 7762 PWs) bands (ev): -41.2514 -41.2514 -19.8283 -19.8283 -7.5931 -7.5931 -6.0964 -6.0964 -5.8062 -5.8062 4.8121 4.8121 5.2569 5.2569 5.8506 5.8506 6.4195 6.4195 7.1979 7.1979 7.2940 7.2940 11.1649 11.1649 k = 0.3036 0.5000 0.3036 ( 7762 PWs) bands (ev): -41.2515 -41.2515 -19.8338 -19.8338 -7.5812 -7.5812 -6.0844 -6.0844 -5.7702 -5.7702 4.6892 4.6892 5.1158 5.1158 5.8525 5.8525 6.4766 6.4766 7.2821 7.2821 7.3257 7.3257 11.2589 11.2589 k = 0.2946 0.5000 0.2946 ( 7770 PWs) bands (ev): -41.2515 -41.2515 -19.8394 -19.8394 -7.5693 -7.5693 -6.0715 -6.0715 -5.7330 -5.7330 4.5648 4.5648 4.9736 4.9736 5.8555 5.8555 6.5363 6.5363 7.3045 7.3045 7.4266 7.4266 11.3521 11.3521 k = 0.2857 0.5000 0.2857 ( 7762 PWs) bands (ev): -41.2515 -41.2515 -19.8450 -19.8450 -7.5575 -7.5575 -6.0576 -6.0576 -5.6946 -5.6946 4.4394 4.4394 4.8307 4.8307 5.8594 5.8594 6.5984 6.5984 7.3179 7.3179 7.5435 7.5435 11.4425 11.4425 k = 0.2768 0.5000 0.2768 ( 7758 PWs) bands (ev): -41.2515 -41.2515 -19.8507 -19.8507 -7.5460 -7.5460 -6.0427 -6.0427 -5.6549 -5.6549 4.3135 4.3135 4.6876 4.6876 5.8641 5.8641 6.6629 6.6629 7.3316 7.3316 7.6668 7.6668 11.5278 11.5278 k = 0.2679 0.5000 0.2679 ( 7758 PWs) bands (ev): -41.2515 -41.2515 -19.8565 -19.8565 -7.5346 -7.5346 -6.0268 -6.0268 -5.6142 -5.6142 4.1876 4.1876 4.5448 4.5448 5.8697 5.8697 6.7298 6.7298 7.3466 7.3466 7.7954 7.7954 11.6045 11.6045 k = 0.2589 0.5000 0.2589 ( 7768 PWs) bands (ev): -41.2515 -41.2515 -19.8623 -19.8623 -7.5235 -7.5235 -6.0100 -6.0100 -5.5725 -5.5725 4.0621 4.0621 4.4024 4.4024 5.8760 5.8760 6.7991 6.7991 7.3631 7.3631 7.9291 7.9291 11.6680 11.6680 k = 0.2500 0.5000 0.2500 ( 7740 PWs) bands (ev): -41.2515 -41.2515 -19.8681 -19.8681 -7.5128 -7.5128 -5.9921 -5.9921 -5.5299 -5.5299 3.9374 3.9374 4.2610 4.2610 5.8829 5.8829 6.8707 6.8707 7.3812 7.3812 8.0674 8.0674 11.7131 11.7131 k = 0.2411 0.5000 0.2411 ( 7760 PWs) bands (ev): -41.2515 -41.2515 -19.8740 -19.8740 -7.5024 -7.5024 -5.9734 -5.9734 -5.4864 -5.4864 3.8137 3.8137 4.1208 4.1208 5.8903 5.8903 6.9446 6.9446 7.4010 7.4010 8.2102 8.2102 11.7343 11.7343 k = 0.2321 0.5000 0.2321 ( 7762 PWs) bands (ev): -41.2515 -41.2515 -19.8797 -19.8797 -7.4924 -7.4924 -5.9537 -5.9537 -5.4422 -5.4422 3.6915 3.6915 3.9822 3.9822 5.8982 5.8982 7.0206 7.0206 7.4226 7.4226 8.3574 8.3574 11.7277 11.7277 k = 0.2232 0.5000 0.2232 ( 7758 PWs) bands (ev): -41.2515 -41.2515 -19.8855 -19.8855 -7.4829 -7.4829 -5.9332 -5.9332 -5.3974 -5.3974 3.5710 3.5710 3.8453 3.8453 5.9066 5.9066 7.0987 7.0987 7.4463 7.4463 8.5086 8.5086 11.6926 11.6926 k = 0.2143 0.5000 0.2143 ( 7746 PWs) bands (ev): -41.2515 -41.2515 -19.8912 -19.8912 -7.4738 -7.4738 -5.9119 -5.9119 -5.3520 -5.3520 3.4524 3.4524 3.7106 3.7106 5.9152 5.9152 7.1789 7.1789 7.4719 7.4719 8.6638 8.6638 11.6319 11.6319 k = 0.2054 0.5000 0.2054 ( 7754 PWs) bands (ev): -41.2516 -41.2516 -19.8968 -19.8968 -7.4652 -7.4652 -5.8900 -5.8900 -5.3064 -5.3064 3.3361 3.3361 3.5782 3.5782 5.9241 5.9241 7.2610 7.2610 7.4998 7.4998 8.8226 8.8226 11.5504 11.5504 k = 0.1964 0.5000 0.1964 ( 7754 PWs) bands (ev): -41.2516 -41.2516 -19.9023 -19.9023 -7.4571 -7.4571 -5.8673 -5.8673 -5.2605 -5.2605 3.2224 3.2224 3.4485 3.4485 5.9331 5.9331 7.3450 7.3450 7.5300 7.5300 8.9850 8.9850 11.4532 11.4532 k = 0.1875 0.5000 0.1875 ( 7742 PWs) bands (ev): -41.2516 -41.2516 -19.9077 -19.9077 -7.4495 -7.4495 -5.8442 -5.8442 -5.2145 -5.2145 3.1114 3.1114 3.3217 3.3217 5.9422 5.9422 7.4306 7.4306 7.5625 7.5625 9.1505 9.1505 11.3450 11.3450 k = 0.1786 0.5000 0.1786 ( 7762 PWs) bands (ev): -41.2516 -41.2516 -19.9130 -19.9130 -7.4424 -7.4424 -5.8207 -5.8207 -5.1686 -5.1686 3.0034 3.0034 3.1981 3.1981 5.9512 5.9512 7.5176 7.5176 7.5978 7.5978 9.3188 9.3188 11.2291 11.2291 k = 0.1696 0.5000 0.1696 ( 7746 PWs) bands (ev): -41.2516 -41.2516 -19.9181 -19.9181 -7.4358 -7.4358 -5.7968 -5.7968 -5.1229 -5.1229 2.8987 2.8987 3.0781 3.0781 5.9602 5.9602 7.6051 7.6051 7.6366 7.6366 9.4897 9.4897 11.1082 11.1082 k = 0.1607 0.5000 0.1607 ( 7750 PWs) bands (ev): -41.2516 -41.2516 -19.9231 -19.9231 -7.4297 -7.4297 -5.7728 -5.7728 -5.0776 -5.0776 2.7974 2.7974 2.9618 2.9618 5.9690 5.9690 7.6722 7.6722 7.6997 7.6997 9.6627 9.6627 10.9842 10.9842 k = 0.1518 0.5000 0.1518 ( 7758 PWs) bands (ev): -41.2516 -41.2516 -19.9279 -19.9279 -7.4241 -7.4241 -5.7488 -5.7488 -5.0330 -5.0330 2.6999 2.6999 2.8496 2.8496 5.9776 5.9776 7.7167 7.7167 7.7892 7.7892 9.8372 9.8372 10.8584 10.8584 k = 0.1429 0.5000 0.1429 ( 7750 PWs) bands (ev): -41.2516 -41.2516 -19.9324 -19.9324 -7.4189 -7.4189 -5.7250 -5.7250 -4.9892 -4.9892 2.6063 2.6063 2.7418 2.7418 5.9859 5.9859 7.7627 7.7627 7.8807 7.8807 10.0127 10.0127 10.7318 10.7318 k = 0.1339 0.5000 0.1339 ( 7750 PWs) bands (ev): -41.2516 -41.2516 -19.9368 -19.9368 -7.4142 -7.4142 -5.7014 -5.7014 -4.9464 -4.9464 2.5168 2.5168 2.6387 2.6387 5.9939 5.9939 7.8114 7.8114 7.9729 7.9729 10.1880 10.1880 10.6054 10.6054 k = 0.1250 0.5000 0.1250 ( 7758 PWs) bands (ev): -41.2516 -41.2516 -19.9410 -19.9410 -7.4099 -7.4099 -5.6783 -5.6783 -4.9048 -4.9048 2.4315 2.4315 2.5406 2.5406 6.0014 6.0014 7.8629 7.8629 8.0653 8.0653 10.3612 10.3612 10.4809 10.4809 k = 0.1161 0.5000 0.1161 ( 7748 PWs) bands (ev): -41.2516 -41.2516 -19.9450 -19.9450 -7.4060 -7.4060 -5.6559 -5.6559 -4.8647 -4.8647 2.3508 2.3508 2.4479 2.4479 6.0086 6.0086 7.9174 7.9174 8.1574 8.1574 10.3520 10.3520 10.5376 10.5376 k = 0.1071 0.5000 0.1071 ( 7752 PWs) bands (ev): -41.2516 -41.2516 -19.9487 -19.9487 -7.4026 -7.4026 -5.6342 -5.6342 -4.8262 -4.8262 2.2747 2.2747 2.3608 2.3608 6.0153 6.0153 7.9748 7.9748 8.2488 8.2488 10.2289 10.2289 10.7055 10.7055 k = 0.0982 0.5000 0.0982 ( 7756 PWs) bands (ev): -41.2516 -41.2516 -19.9521 -19.9521 -7.3994 -7.3994 -5.6135 -5.6135 -4.7897 -4.7897 2.2034 2.2034 2.2798 2.2798 6.0215 6.0215 8.0353 8.0353 8.3389 8.3389 10.1068 10.1068 10.8683 10.8683 k = 0.0893 0.5000 0.0893 ( 7760 PWs) bands (ev): -41.2517 -41.2517 -19.9553 -19.9553 -7.3967 -7.3967 -5.5939 -5.5939 -4.7554 -4.7554 2.1370 2.1370 2.2052 2.2052 6.0272 6.0272 8.0988 8.0988 8.4270 8.4270 9.9863 9.9863 11.0227 11.0227 k = 0.0804 0.5000 0.0804 ( 7756 PWs) bands (ev): -41.2517 -41.2517 -19.9582 -19.9582 -7.3942 -7.3942 -5.5756 -5.5756 -4.7234 -4.7234 2.0756 2.0756 2.1374 2.1374 6.0324 6.0324 8.1652 8.1652 8.5123 8.5123 9.8678 9.8678 11.1656 11.1656 k = 0.0714 0.5000 0.0714 ( 7758 PWs) bands (ev): -41.2517 -41.2517 -19.9608 -19.9608 -7.3921 -7.3921 -5.5588 -5.5588 -4.6941 -4.6941 2.0194 2.0194 2.0766 2.0766 6.0371 6.0371 8.2347 8.2347 8.5938 8.5938 9.7514 9.7514 11.2937 11.2937 k = 0.0625 0.5000 0.0625 ( 7762 PWs) bands (ev): -41.2517 -41.2517 -19.9632 -19.9632 -7.3903 -7.3903 -5.5436 -5.5436 -4.6676 -4.6676 1.9686 1.9686 2.0230 2.0230 6.0412 6.0412 8.3072 8.3072 8.6705 8.6705 9.6374 9.6374 11.4041 11.4041 k = 0.0536 0.5000 0.0536 ( 7754 PWs) bands (ev): -41.2517 -41.2517 -19.9652 -19.9652 -7.3887 -7.3887 -5.5300 -5.5300 -4.6442 -4.6442 1.9235 1.9235 1.9768 1.9768 6.0448 6.0448 8.3826 8.3826 8.7412 8.7412 9.5257 9.5257 11.4948 11.4948 k = 0.0446 0.5000 0.0446 ( 7760 PWs) bands (ev): -41.2517 -41.2517 -19.9669 -19.9669 -7.3874 -7.3874 -5.5184 -5.5184 -4.6240 -4.6240 1.8844 1.8844 1.9379 1.9379 6.0479 6.0479 8.4608 8.4608 8.8045 8.8045 9.4168 9.4168 11.5659 11.5659 k = 0.0357 0.5000 0.0357 ( 7760 PWs) bands (ev): -41.2517 -41.2517 -19.9684 -19.9684 -7.3864 -7.3864 -5.5087 -5.5087 -4.6072 -4.6072 1.8519 1.8519 1.9063 1.9063 6.0503 6.0503 8.5417 8.5417 8.8589 8.8589 9.3106 9.3106 11.6188 11.6188 k = 0.0268 0.5000 0.0268 ( 7768 PWs) bands (ev): -41.2517 -41.2517 -19.9695 -19.9695 -7.3856 -7.3856 -5.5010 -5.5010 -4.5940 -4.5940 1.8262 1.8262 1.8817 1.8817 6.0523 6.0523 8.6251 8.6251 8.9031 8.9031 9.2077 9.2077 11.6561 11.6561 k = 0.0179 0.5000 0.0179 ( 7764 PWs) bands (ev): -41.2517 -41.2517 -19.9703 -19.9703 -7.3850 -7.3850 -5.4955 -5.4955 -4.5845 -4.5845 1.8077 1.8077 1.8643 1.8643 6.0537 6.0537 8.7099 8.7099 8.9354 8.9354 9.1093 9.1093 11.6805 11.6805 k = 0.0089 0.5000 0.0089 ( 7752 PWs) bands (ev): -41.2517 -41.2517 -19.9708 -19.9708 -7.3847 -7.3847 -5.4922 -5.4922 -4.5788 -4.5788 1.7965 1.7965 1.8538 1.8538 6.0545 6.0545 8.7927 8.7927 8.9533 8.9533 9.0203 9.0203 11.6943 11.6943 k = 0.0000 0.5000-0.0000 ( 7752 PWs) bands (ev): -41.2517 -41.2517 -19.9709 -19.9709 -7.3846 -7.3846 -5.4911 -5.4911 -4.5769 -4.5769 1.7927 1.7927 1.8503 1.8503 6.0548 6.0548 8.8443 8.8443 8.9466 8.9466 8.9793 8.9793 11.6987 11.6987 k = 0.5000 0.5000-0.0000 ( 7788 PWs) bands (ev): -41.2515 -41.2515 -19.8665 -19.8665 -7.6124 -7.6124 -6.3304 -6.3304 -4.9021 -4.9021 2.1656 2.1656 5.3852 5.3852 6.2586 6.2586 6.8898 6.8898 9.8213 9.8213 9.8253 9.8253 10.1640 10.1640 k = 0.5000 0.5000 0.0125 ( 7780 PWs) bands (ev): -41.2515 -41.2515 -19.8664 -19.8664 -7.6125 -7.6125 -6.3302 -6.3302 -4.9050 -4.9050 2.1720 2.1720 5.3858 5.3858 6.2586 6.2586 6.8894 6.8894 9.7519 9.7519 9.7626 9.7626 10.2366 10.2366 k = 0.5000 0.5000 0.0250 ( 7756 PWs) bands (ev): -41.2515 -41.2515 -19.8659 -19.8659 -7.6127 -7.6127 -6.3296 -6.3296 -4.9139 -4.9139 2.1914 2.1914 5.3875 5.3875 6.2585 6.2585 6.8882 6.8882 9.6161 9.6161 9.6339 9.6339 10.3823 10.3823 k = 0.5000 0.5000 0.0375 ( 7756 PWs) bands (ev): -41.2515 -41.2515 -19.8651 -19.8651 -7.6130 -7.6130 -6.3286 -6.3286 -4.9286 -4.9286 2.2235 2.2235 5.3903 5.3903 6.2584 6.2584 6.8860 6.8860 9.4659 9.4659 9.4884 9.4884 10.5489 10.5489 k = 0.5000 0.5000 0.0500 ( 7756 PWs) bands (ev): -41.2515 -41.2515 -19.8641 -19.8641 -7.6134 -7.6134 -6.3271 -6.3271 -4.9488 -4.9488 2.2682 2.2682 5.3942 5.3942 6.2581 6.2581 6.8829 6.8829 9.3134 9.3134 9.3399 9.3399 10.7244 10.7244 k = 0.5000 0.5000 0.0625 ( 7772 PWs) bands (ev): -41.2515 -41.2515 -19.8627 -19.8627 -7.6140 -7.6140 -6.3253 -6.3253 -4.9743 -4.9743 2.3250 2.3250 5.3991 5.3991 6.2578 6.2578 6.8788 6.8788 9.1620 9.1620 9.1925 9.1925 10.9052 10.9052 k = 0.5000 0.5000 0.0750 ( 7764 PWs) bands (ev): -41.2515 -41.2515 -19.8611 -19.8611 -7.6147 -7.6147 -6.3231 -6.3231 -5.0046 -5.0046 2.3936 2.3936 5.4052 5.4052 6.2574 6.2574 6.8735 6.8735 9.0132 9.0132 9.0480 9.0480 11.0901 11.0901 k = 0.5000 0.5000 0.0875 ( 7764 PWs) bands (ev): -41.2515 -41.2515 -19.8591 -19.8591 -7.6157 -7.6157 -6.3205 -6.3205 -5.0394 -5.0394 2.4735 2.4735 5.4123 5.4123 6.2568 6.2568 6.8669 6.8669 8.8676 8.8676 8.9075 8.9075 11.2783 11.2783 k = 0.5000 0.5000 0.1000 ( 7760 PWs) bands (ev): -41.2515 -41.2515 -19.8569 -19.8569 -7.6168 -7.6168 -6.3176 -6.3176 -5.0782 -5.0782 2.5643 2.5643 5.4204 5.4204 6.2559 6.2559 6.8588 6.8588 8.7256 8.7256 8.7714 8.7714 11.4694 11.4694 k = 0.5000 0.5000 0.1125 ( 7760 PWs) bands (ev): -41.2515 -41.2515 -19.8545 -19.8545 -7.6181 -7.6181 -6.3144 -6.3144 -5.1205 -5.1205 2.6653 2.6653 5.4296 5.4296 6.2549 6.2549 6.8490 6.8490 8.5876 8.5876 8.6405 8.6405 11.6631 11.6631 k = 0.5000 0.5000 0.1250 ( 7768 PWs) bands (ev): -41.2515 -41.2515 -19.8518 -19.8518 -7.6196 -7.6196 -6.3108 -6.3108 -5.1658 -5.1658 2.7759 2.7759 5.4397 5.4397 6.2534 6.2534 6.8371 6.8371 8.4537 8.4537 8.5151 8.5151 11.8591 11.8591 k = 0.5000 0.5000 0.1375 ( 7768 PWs) bands (ev): -41.2515 -41.2515 -19.8488 -19.8488 -7.6214 -7.6214 -6.3069 -6.3069 -5.2137 -5.2137 2.8957 2.8957 5.4507 5.4507 6.2516 6.2516 6.8228 6.8228 8.3243 8.3243 8.3958 8.3958 11.8251 11.8251 k = 0.5000 0.5000 0.1500 ( 7756 PWs) bands (ev): -41.2515 -41.2515 -19.8457 -19.8457 -7.6235 -7.6235 -6.3027 -6.3027 -5.2635 -5.2635 3.0238 3.0238 5.4626 5.4626 6.2493 6.2493 6.8059 6.8059 8.1994 8.1994 8.2830 8.2830 11.7343 11.7343 k = 0.5000 0.5000 0.1625 ( 7772 PWs) bands (ev): -41.2515 -41.2515 -19.8424 -19.8424 -7.6259 -7.6259 -6.2983 -6.2983 -5.3148 -5.3148 3.1598 3.1598 5.4754 5.4754 6.2463 6.2463 6.7860 6.7860 8.0793 8.0793 8.1771 8.1771 11.6421 11.6421 k = 0.5000 0.5000 0.1750 ( 7772 PWs) bands (ev): -41.2515 -41.2515 -19.8389 -19.8389 -7.6286 -7.6286 -6.2937 -6.2937 -5.3671 -5.3671 3.3030 3.3030 5.4889 5.4889 6.2427 6.2427 6.7626 6.7626 7.9643 7.9643 8.0787 8.0787 11.5491 11.5491 k = 0.5000 0.5000 0.1875 ( 7772 PWs) bands (ev): -41.2515 -41.2515 -19.8353 -19.8353 -7.6316 -7.6316 -6.2888 -6.2888 -5.4200 -5.4200 3.4527 3.4527 5.5032 5.5032 6.2383 6.2383 6.7355 6.7355 7.8545 7.8545 7.9881 7.9881 11.4560 11.4560 k = 0.5000 0.5000 0.2000 ( 7760 PWs) bands (ev): -41.2514 -41.2514 -19.8315 -19.8315 -7.6350 -7.6350 -6.2838 -6.2838 -5.4731 -5.4731 3.6083 3.6083 5.5181 5.5181 6.2328 6.2328 6.7044 6.7044 7.7502 7.7502 7.9057 7.9057 11.3632 11.3632 k = 0.5000 0.5000 0.2125 ( 7752 PWs) bands (ev): -41.2514 -41.2514 -19.8276 -19.8276 -7.6387 -7.6387 -6.2786 -6.2786 -5.5259 -5.5259 3.7691 3.7691 5.5337 5.5337 6.2263 6.2263 6.6691 6.6691 7.6517 7.6517 7.8316 7.8316 11.2713 11.2713 k = 0.5000 0.5000 0.2250 ( 7752 PWs) bands (ev): -41.2514 -41.2514 -19.8237 -19.8237 -7.6429 -7.6429 -6.2733 -6.2733 -5.5780 -5.5780 3.9344 3.9344 5.5497 5.5497 6.2186 6.2186 6.6298 6.6298 7.5592 7.5592 7.7659 7.7659 11.1805 11.1805 k = 0.5000 0.5000 0.2375 ( 7752 PWs) bands (ev): -41.2514 -41.2514 -19.8197 -19.8197 -7.6474 -7.6474 -6.2680 -6.2680 -5.6292 -5.6292 4.1035 4.1035 5.5662 5.5662 6.2094 6.2094 6.5868 6.5868 7.4731 7.4731 7.7083 7.7083 11.0914 11.0914 k = 0.5000 0.5000 0.2500 ( 7760 PWs) bands (ev): -41.2514 -41.2514 -19.8156 -19.8156 -7.6522 -7.6522 -6.2626 -6.2626 -5.6791 -5.6791 4.2756 4.2756 5.5830 5.5830 6.1988 6.1988 6.5403 6.5403 7.3935 7.3935 7.6584 7.6584 11.0042 11.0042 k = 0.5000 0.5000 0.2625 ( 7756 PWs) bands (ev): -41.2514 -41.2514 -19.8116 -19.8116 -7.6575 -7.6575 -6.2572 -6.2572 -5.7275 -5.7275 4.4498 4.4498 5.6001 5.6001 6.1866 6.1866 6.4912 6.4912 7.3209 7.3209 7.6156 7.6156 10.9192 10.9192 k = 0.5000 0.5000 0.2750 ( 7764 PWs) bands (ev): -41.2514 -41.2514 -19.8075 -19.8075 -7.6631 -7.6631 -6.2518 -6.2518 -5.7741 -5.7741 4.6253 4.6253 5.6174 5.6174 6.1728 6.1728 6.4401 6.4401 7.2556 7.2556 7.5793 7.5793 10.8367 10.8367 k = 0.5000 0.5000 0.2875 ( 7756 PWs) bands (ev): -41.2514 -41.2514 -19.8036 -19.8036 -7.6690 -7.6690 -6.2464 -6.2464 -5.8188 -5.8188 4.8009 4.8009 5.6348 5.6348 6.1575 6.1575 6.3878 6.3878 7.1977 7.1977 7.5487 7.5487 10.7571 10.7571 k = 0.5000 0.5000 0.3000 ( 7764 PWs) bands (ev): -41.2514 -41.2514 -19.7996 -19.7996 -7.6751 -7.6751 -6.2412 -6.2412 -5.8612 -5.8612 4.9754 4.9754 5.6520 5.6520 6.1411 6.1411 6.3351 6.3351 7.1477 7.1477 7.5231 7.5231 10.6805 10.6805 k = 0.5000 0.5000 0.3125 ( 7764 PWs) bands (ev): -41.2514 -41.2514 -19.7958 -19.7958 -7.6815 -7.6815 -6.2360 -6.2360 -5.9014 -5.9014 5.1470 5.1470 5.6692 5.6692 6.1239 6.1239 6.2827 6.2827 7.1056 7.1056 7.5017 7.5017 10.6071 10.6071 k = 0.5000 0.5000 0.3250 ( 7756 PWs) bands (ev): -41.2514 -41.2514 -19.7921 -19.7921 -7.6881 -7.6881 -6.2310 -6.2310 -5.9391 -5.9391 5.3138 5.3138 5.6860 5.6860 6.1070 6.1070 6.2314 6.2314 7.0720 7.0720 7.4839 7.4839 10.5373 10.5373 k = 0.5000 0.5000 0.3375 ( 7756 PWs) bands (ev): -41.2514 -41.2514 -19.7885 -19.7885 -7.6947 -7.6947 -6.2262 -6.2262 -5.9743 -5.9743 5.4725 5.4725 5.7024 5.7024 6.0921 6.0921 6.1817 6.1817 7.0472 7.0472 7.4692 7.4692 10.4712 10.4712 k = 0.5000 0.5000 0.3500 ( 7740 PWs) bands (ev): -41.2514 -41.2514 -19.7851 -19.7851 -7.7014 -7.7014 -6.2216 -6.2216 -6.0069 -6.0069 5.6181 5.6181 5.7183 5.7183 6.0825 6.0825 6.1341 6.1341 7.0317 7.0317 7.4570 7.4570 10.4090 10.4090 k = 0.5000 0.5000 0.3625 ( 7740 PWs) bands (ev): -41.2514 -41.2514 -19.7819 -19.7819 -7.7080 -7.7080 -6.2173 -6.2173 -6.0369 -6.0369 5.7335 5.7335 5.7411 5.7411 6.0858 6.0858 6.0890 6.0890 7.0264 7.0264 7.4470 7.4470 10.3510 10.3510 k = 0.5000 0.5000 0.3750 ( 7748 PWs) bands (ev): -41.2514 -41.2514 -19.7789 -19.7789 -7.7145 -7.7145 -6.2132 -6.2132 -6.0642 -6.0642 5.7479 5.7479 5.8260 5.8260 6.0469 6.0469 6.1150 6.1150 7.0323 7.0323 7.4387 7.4387 10.2973 10.2973 k = 0.5000 0.5000 0.3875 ( 7756 PWs) bands (ev): -41.2514 -41.2514 -19.7761 -19.7761 -7.7207 -7.7207 -6.2095 -6.2095 -6.0888 -6.0888 5.7614 5.7614 5.8649 5.8649 6.0081 6.0081 6.1754 6.1754 7.0504 7.0504 7.4319 7.4319 10.2480 10.2480 k = 0.5000 0.5000 0.4000 ( 7748 PWs) bands (ev): -41.2514 -41.2514 -19.7735 -19.7735 -7.7265 -7.7265 -6.2060 -6.2060 -6.1108 -6.1108 5.7738 5.7738 5.8731 5.8731 5.9729 5.9729 6.2493 6.2493 7.0814 7.0814 7.4264 7.4264 10.2035 10.2035 k = 0.5000 0.5000 0.4125 ( 7732 PWs) bands (ev): -41.2513 -41.2513 -19.7712 -19.7712 -7.7320 -7.7320 -6.2029 -6.2029 -6.1301 -6.1301 5.7850 5.7850 5.8680 5.8680 5.9414 5.9414 6.3184 6.3184 7.1244 7.1244 7.4219 7.4219 10.1638 10.1638 k = 0.5000 0.5000 0.4250 ( 7724 PWs) bands (ev): -41.2513 -41.2513 -19.7692 -19.7692 -7.7369 -7.7369 -6.2002 -6.2002 -6.1467 -6.1467 5.7948 5.7948 5.8582 5.8582 5.9140 5.9140 6.3749 6.3749 7.1767 7.1767 7.4183 7.4183 10.1290 10.1290 k = 0.5000 0.5000 0.4375 ( 7724 PWs) bands (ev): -41.2513 -41.2513 -19.7675 -19.7675 -7.7412 -7.7412 -6.1979 -6.1979 -6.1608 -6.1608 5.8031 5.8031 5.8473 5.8473 5.8907 5.8907 6.4177 6.4177 7.2334 7.2334 7.4155 7.4155 10.0994 10.0994 k = 0.5000 0.5000 0.4500 ( 7724 PWs) bands (ev): -41.2513 -41.2513 -19.7660 -19.7660 -7.7448 -7.7448 -6.1959 -6.1959 -6.1722 -6.1722 5.8096 5.8096 5.8370 5.8370 5.8719 5.8719 6.4485 6.4485 7.2891 7.2891 7.4133 7.4133 10.0750 10.0750 k = 0.5000 0.5000 0.4625 ( 7724 PWs) bands (ev): -41.2513 -41.2513 -19.7649 -19.7649 -7.7477 -7.7477 -6.1944 -6.1944 -6.1811 -6.1811 5.8141 5.8141 5.8284 5.8284 5.8579 5.8579 6.4696 6.4696 7.3385 7.3385 7.4117 7.4117 10.0559 10.0559 k = 0.5000 0.5000 0.4750 ( 7724 PWs) bands (ev): -41.2513 -41.2513 -19.7641 -19.7641 -7.7498 -7.7498 -6.1933 -6.1933 -6.1874 -6.1874 5.8163 5.8163 5.8220 5.8220 5.8489 5.8489 6.4833 6.4833 7.3770 7.3770 7.4106 7.4106 10.0422 10.0422 k = 0.5000 0.5000 0.4875 ( 7724 PWs) bands (ev): -41.2513 -41.2513 -19.7636 -19.7636 -7.7511 -7.7511 -6.1926 -6.1926 -6.1912 -6.1912 5.8168 5.8168 5.8180 5.8180 5.8443 5.8443 6.4909 6.4909 7.4014 7.4014 7.4099 7.4099 10.0340 10.0340 k = 0.5000 0.5000 0.5000 ( 7784 PWs) bands (ev): -41.2514 -41.2514 -19.7634 -19.7634 -7.7515 -7.7515 -6.1924 -6.1924 -6.1924 -6.1924 5.8166 5.8166 5.8166 5.8166 5.8431 5.8431 6.4933 6.4933 7.4097 7.4097 7.4097 7.4097 10.0312 10.0312 Writing output data file BaLiH3.save init_run : 0.22s CPU 0.32s WALL ( 1 calls) electrons : 63.36s CPU 64.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 63.35s CPU 64.31s 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 0.05s WALL ( 306 calls) cegterg : 56.75s CPU 57.37s WALL ( 311 calls) Called by sum_band: Called by *egterg: h_psi : 43.84s CPU 44.45s WALL ( 4554 calls) s_psi : 0.79s CPU 0.88s WALL ( 4554 calls) g_psi : 0.16s CPU 0.16s WALL ( 3937 calls) cdiaghg : 11.34s CPU 11.61s WALL ( 4243 calls) cegterg:over : 1.87s CPU 1.83s WALL ( 3937 calls) cegterg:upda : 1.86s CPU 1.87s WALL ( 3937 calls) cegterg:last : 1.12s CPU 1.06s WALL ( 924 calls) cdiaghg:chol : 0.72s CPU 0.70s WALL ( 4243 calls) cdiaghg:inve : 0.21s CPU 0.20s WALL ( 4243 calls) cdiaghg:para : 0.72s CPU 0.77s WALL ( 8486 calls) Called by h_psi: h_psi:vloc : 41.69s CPU 42.22s WALL ( 4554 calls) h_psi:vnl : 2.05s CPU 2.12s WALL ( 4554 calls) add_vuspsi : 0.97s CPU 1.03s WALL ( 4554 calls) General routines calbec : 1.07s CPU 1.08s WALL ( 4554 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 39.73s CPU 40.24s WALL ( 290504 calls) davcio : 0.12s CPU 0.16s WALL ( 612 calls) Parallel routines fft_scatter : 13.89s CPU 14.09s WALL ( 290519 calls) PWSCF : 1m14.49s CPU 1m23.82s WALL This run was terminated on: 14: 9:48 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=