Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:25: 4 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: ./NaBeH3.save/ file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 72 27 8 2824 635 106 Max 73 28 9 2831 654 111 Sum 2617 973 293 101769 23031 3887 bravais-lattice index = 14 lattice parameter (alat) = 6.1722 a.u. unit-cell volume = 235.1391 (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 = 81.0000 Ry charge density cutoff = 871.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.172223 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) Be 4.00 9.01220 Be( 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= 375 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 2) = ( 0.0000000 0.0102041 -0.0000000), wk = 0.0026667 k( 3) = ( 0.0000000 0.0204082 -0.0000000), wk = 0.0026667 k( 4) = ( 0.0000000 0.0306122 -0.0000000), wk = 0.0026667 k( 5) = ( 0.0000000 0.0408163 -0.0000000), wk = 0.0026667 k( 6) = ( 0.0000000 0.0510204 -0.0000000), wk = 0.0026667 k( 7) = ( 0.0000000 0.0612245 -0.0000000), wk = 0.0026667 k( 8) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0026667 k( 9) = ( 0.0000000 0.0816327 -0.0000000), wk = 0.0026667 k( 10) = ( 0.0000000 0.0918367 -0.0000000), wk = 0.0026667 k( 11) = ( 0.0000000 0.1020408 -0.0000000), wk = 0.0026667 k( 12) = ( 0.0000000 0.1122449 -0.0000000), wk = 0.0026667 k( 13) = ( 0.0000000 0.1224490 -0.0000000), wk = 0.0026667 k( 14) = ( 0.0000000 0.1326531 -0.0000000), wk = 0.0026667 k( 15) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0026667 k( 16) = ( 0.0000000 0.1530612 -0.0000000), wk = 0.0026667 k( 17) = ( 0.0000000 0.1632653 -0.0000000), wk = 0.0026667 k( 18) = ( 0.0000000 0.1734694 -0.0000000), wk = 0.0026667 k( 19) = ( 0.0000000 0.1836735 -0.0000000), wk = 0.0026667 k( 20) = ( 0.0000000 0.1938776 -0.0000000), wk = 0.0026667 k( 21) = ( 0.0000000 0.2040816 -0.0000000), wk = 0.0026667 k( 22) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0026667 k( 23) = ( 0.0000000 0.2244898 -0.0000000), wk = 0.0026667 k( 24) = ( 0.0000000 0.2346939 -0.0000000), wk = 0.0026667 k( 25) = ( 0.0000000 0.2448980 -0.0000000), wk = 0.0026667 k( 26) = ( 0.0000000 0.2551020 -0.0000000), wk = 0.0026667 k( 27) = ( 0.0000000 0.2653061 -0.0000000), wk = 0.0026667 k( 28) = ( 0.0000000 0.2755102 -0.0000000), wk = 0.0026667 k( 29) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0026667 k( 30) = ( 0.0000000 0.2959184 -0.0000000), wk = 0.0026667 k( 31) = ( 0.0000000 0.3061224 -0.0000000), wk = 0.0026667 k( 32) = ( 0.0000000 0.3163265 -0.0000000), wk = 0.0026667 k( 33) = ( 0.0000000 0.3265306 -0.0000000), wk = 0.0026667 k( 34) = ( 0.0000000 0.3367347 -0.0000000), wk = 0.0026667 k( 35) = ( 0.0000000 0.3469388 -0.0000000), wk = 0.0026667 k( 36) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0026667 k( 37) = ( 0.0000000 0.3673469 -0.0000000), wk = 0.0026667 k( 38) = ( 0.0000000 0.3775510 -0.0000000), wk = 0.0026667 k( 39) = ( 0.0000000 0.3877551 -0.0000000), wk = 0.0026667 k( 40) = ( 0.0000000 0.3979592 -0.0000000), wk = 0.0026667 k( 41) = ( 0.0000000 0.4081633 -0.0000000), wk = 0.0026667 k( 42) = ( 0.0000000 0.4183674 -0.0000000), wk = 0.0026667 k( 43) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0026667 k( 44) = ( 0.0000000 0.4387755 -0.0000000), wk = 0.0026667 k( 45) = ( 0.0000000 0.4489796 -0.0000000), wk = 0.0026667 k( 46) = ( 0.0000000 0.4591837 -0.0000000), wk = 0.0026667 k( 47) = ( 0.0000000 0.4693878 -0.0000000), wk = 0.0026667 k( 48) = ( 0.0000000 0.4795918 -0.0000000), wk = 0.0026667 k( 49) = ( 0.0000000 0.4897959 -0.0000000), wk = 0.0026667 k( 50) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026667 k( 51) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026667 k( 52) = ( 0.0102041 0.5000000 -0.0000000), wk = 0.0026667 k( 53) = ( 0.0204082 0.5000000 -0.0000000), wk = 0.0026667 k( 54) = ( 0.0306122 0.5000000 -0.0000000), wk = 0.0026667 k( 55) = ( 0.0408163 0.5000000 -0.0000000), wk = 0.0026667 k( 56) = ( 0.0510204 0.5000000 -0.0000000), wk = 0.0026667 k( 57) = ( 0.0612245 0.5000000 -0.0000000), wk = 0.0026667 k( 58) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0026667 k( 59) = ( 0.0816327 0.5000000 -0.0000000), wk = 0.0026667 k( 60) = ( 0.0918367 0.5000000 -0.0000000), wk = 0.0026667 k( 61) = ( 0.1020408 0.5000000 -0.0000000), wk = 0.0026667 k( 62) = ( 0.1122449 0.5000000 -0.0000000), wk = 0.0026667 k( 63) = ( 0.1224490 0.5000000 -0.0000000), wk = 0.0026667 k( 64) = ( 0.1326531 0.5000000 -0.0000000), wk = 0.0026667 k( 65) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0026667 k( 66) = ( 0.1530612 0.5000000 -0.0000000), wk = 0.0026667 k( 67) = ( 0.1632653 0.5000000 -0.0000000), wk = 0.0026667 k( 68) = ( 0.1734694 0.5000000 -0.0000000), wk = 0.0026667 k( 69) = ( 0.1836735 0.5000000 -0.0000000), wk = 0.0026667 k( 70) = ( 0.1938776 0.5000000 -0.0000000), wk = 0.0026667 k( 71) = ( 0.2040816 0.5000000 -0.0000000), wk = 0.0026667 k( 72) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0026667 k( 73) = ( 0.2244898 0.5000000 -0.0000000), wk = 0.0026667 k( 74) = ( 0.2346939 0.5000000 -0.0000000), wk = 0.0026667 k( 75) = ( 0.2448980 0.5000000 -0.0000000), wk = 0.0026667 k( 76) = ( 0.2551020 0.5000000 -0.0000000), wk = 0.0026667 k( 77) = ( 0.2653061 0.5000000 -0.0000000), wk = 0.0026667 k( 78) = ( 0.2755102 0.5000000 -0.0000000), wk = 0.0026667 k( 79) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0026667 k( 80) = ( 0.2959184 0.5000000 -0.0000000), wk = 0.0026667 k( 81) = ( 0.3061224 0.5000000 -0.0000000), wk = 0.0026667 k( 82) = ( 0.3163265 0.5000000 -0.0000000), wk = 0.0026667 k( 83) = ( 0.3265306 0.5000000 -0.0000000), wk = 0.0026667 k( 84) = ( 0.3367347 0.5000000 -0.0000000), wk = 0.0026667 k( 85) = ( 0.3469388 0.5000000 -0.0000000), wk = 0.0026667 k( 86) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0026667 k( 87) = ( 0.3673469 0.5000000 -0.0000000), wk = 0.0026667 k( 88) = ( 0.3775510 0.5000000 -0.0000000), wk = 0.0026667 k( 89) = ( 0.3877551 0.5000000 -0.0000000), wk = 0.0026667 k( 90) = ( 0.3979592 0.5000000 -0.0000000), wk = 0.0026667 k( 91) = ( 0.4081633 0.5000000 -0.0000000), wk = 0.0026667 k( 92) = ( 0.4183674 0.5000000 -0.0000000), wk = 0.0026667 k( 93) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0026667 k( 94) = ( 0.4387755 0.5000000 -0.0000000), wk = 0.0026667 k( 95) = ( 0.4489796 0.5000000 -0.0000000), wk = 0.0026667 k( 96) = ( 0.4591837 0.5000000 -0.0000000), wk = 0.0026667 k( 97) = ( 0.4693878 0.5000000 -0.0000000), wk = 0.0026667 k( 98) = ( 0.4795918 0.5000000 -0.0000000), wk = 0.0026667 k( 99) = ( 0.4897959 0.5000000 -0.0000000), wk = 0.0026667 k( 100) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026667 k( 101) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026667 k( 102) = ( 0.4927536 0.4927536 -0.0000000), wk = 0.0026667 k( 103) = ( 0.4855073 0.4855072 -0.0000000), wk = 0.0026667 k( 104) = ( 0.4782609 0.4782609 -0.0000000), wk = 0.0026667 k( 105) = ( 0.4710145 0.4710145 -0.0000000), wk = 0.0026667 k( 106) = ( 0.4637681 0.4637681 -0.0000000), wk = 0.0026667 k( 107) = ( 0.4565217 0.4565217 -0.0000000), wk = 0.0026667 k( 108) = ( 0.4492754 0.4492754 -0.0000000), wk = 0.0026667 k( 109) = ( 0.4420290 0.4420290 -0.0000000), wk = 0.0026667 k( 110) = ( 0.4347826 0.4347826 -0.0000000), wk = 0.0026667 k( 111) = ( 0.4275362 0.4275362 -0.0000000), wk = 0.0026667 k( 112) = ( 0.4202899 0.4202899 -0.0000000), wk = 0.0026667 k( 113) = ( 0.4130435 0.4130435 -0.0000000), wk = 0.0026667 k( 114) = ( 0.4057971 0.4057971 -0.0000000), wk = 0.0026667 k( 115) = ( 0.3985507 0.3985507 -0.0000000), wk = 0.0026667 k( 116) = ( 0.3913044 0.3913043 -0.0000000), wk = 0.0026667 k( 117) = ( 0.3840580 0.3840580 -0.0000000), wk = 0.0026667 k( 118) = ( 0.3768116 0.3768116 -0.0000000), wk = 0.0026667 k( 119) = ( 0.3695652 0.3695652 -0.0000000), wk = 0.0026667 k( 120) = ( 0.3623188 0.3623188 -0.0000000), wk = 0.0026667 k( 121) = ( 0.3550725 0.3550725 -0.0000000), wk = 0.0026667 k( 122) = ( 0.3478261 0.3478261 -0.0000000), wk = 0.0026667 k( 123) = ( 0.3405797 0.3405797 -0.0000000), wk = 0.0026667 k( 124) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0026667 k( 125) = ( 0.3260870 0.3260870 -0.0000000), wk = 0.0026667 k( 126) = ( 0.3188406 0.3188406 -0.0000000), wk = 0.0026667 k( 127) = ( 0.3115942 0.3115942 -0.0000000), wk = 0.0026667 k( 128) = ( 0.3043478 0.3043478 -0.0000000), wk = 0.0026667 k( 129) = ( 0.2971014 0.2971014 -0.0000000), wk = 0.0026667 k( 130) = ( 0.2898551 0.2898551 -0.0000000), wk = 0.0026667 k( 131) = ( 0.2826087 0.2826087 -0.0000000), wk = 0.0026667 k( 132) = ( 0.2753623 0.2753623 -0.0000000), wk = 0.0026667 k( 133) = ( 0.2681159 0.2681159 -0.0000000), wk = 0.0026667 k( 134) = ( 0.2608696 0.2608696 -0.0000000), wk = 0.0026667 k( 135) = ( 0.2536232 0.2536232 -0.0000000), wk = 0.0026667 k( 136) = ( 0.2463768 0.2463768 -0.0000000), wk = 0.0026667 k( 137) = ( 0.2391304 0.2391304 -0.0000000), wk = 0.0026667 k( 138) = ( 0.2318841 0.2318841 -0.0000000), wk = 0.0026667 k( 139) = ( 0.2246377 0.2246377 -0.0000000), wk = 0.0026667 k( 140) = ( 0.2173913 0.2173913 -0.0000000), wk = 0.0026667 k( 141) = ( 0.2101449 0.2101449 -0.0000000), wk = 0.0026667 k( 142) = ( 0.2028986 0.2028985 -0.0000000), wk = 0.0026667 k( 143) = ( 0.1956522 0.1956522 -0.0000000), wk = 0.0026667 k( 144) = ( 0.1884058 0.1884058 -0.0000000), wk = 0.0026667 k( 145) = ( 0.1811594 0.1811594 -0.0000000), wk = 0.0026667 k( 146) = ( 0.1739130 0.1739130 -0.0000000), wk = 0.0026667 k( 147) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0026667 k( 148) = ( 0.1594203 0.1594203 -0.0000000), wk = 0.0026667 k( 149) = ( 0.1521739 0.1521739 -0.0000000), wk = 0.0026667 k( 150) = ( 0.1449275 0.1449275 -0.0000000), wk = 0.0026667 k( 151) = ( 0.1376812 0.1376812 -0.0000000), wk = 0.0026667 k( 152) = ( 0.1304348 0.1304348 -0.0000000), wk = 0.0026667 k( 153) = ( 0.1231884 0.1231884 -0.0000000), wk = 0.0026667 k( 154) = ( 0.1159420 0.1159420 -0.0000000), wk = 0.0026667 k( 155) = ( 0.1086957 0.1086956 -0.0000000), wk = 0.0026667 k( 156) = ( 0.1014493 0.1014493 -0.0000000), wk = 0.0026667 k( 157) = ( 0.0942029 0.0942029 -0.0000000), wk = 0.0026667 k( 158) = ( 0.0869565 0.0869565 -0.0000000), wk = 0.0026667 k( 159) = ( 0.0797101 0.0797101 -0.0000000), wk = 0.0026667 k( 160) = ( 0.0724638 0.0724638 -0.0000000), wk = 0.0026667 k( 161) = ( 0.0652174 0.0652174 -0.0000000), wk = 0.0026667 k( 162) = ( 0.0579710 0.0579710 -0.0000000), wk = 0.0026667 k( 163) = ( 0.0507246 0.0507246 -0.0000000), wk = 0.0026667 k( 164) = ( 0.0434783 0.0434783 -0.0000000), wk = 0.0026667 k( 165) = ( 0.0362319 0.0362319 -0.0000000), wk = 0.0026667 k( 166) = ( 0.0289855 0.0289855 -0.0000000), wk = 0.0026667 k( 167) = ( 0.0217391 0.0217391 -0.0000000), wk = 0.0026667 k( 168) = ( 0.0144928 0.0144927 -0.0000000), wk = 0.0026667 k( 169) = ( 0.0072464 0.0072464 -0.0000000), wk = 0.0026667 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 172) = ( 0.0059524 0.0059524 0.0059524), wk = 0.0026667 k( 173) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0026667 k( 174) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0026667 k( 175) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0026667 k( 176) = ( 0.0297619 0.0297619 0.0297619), wk = 0.0026667 k( 177) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0026667 k( 178) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0026667 k( 179) = ( 0.0476191 0.0476190 0.0476190), wk = 0.0026667 k( 180) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0026667 k( 181) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0026667 k( 182) = ( 0.0654762 0.0654762 0.0654762), wk = 0.0026667 k( 183) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0026667 k( 184) = ( 0.0773810 0.0773809 0.0773809), wk = 0.0026667 k( 185) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0026667 k( 186) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0026667 k( 187) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0026667 k( 188) = ( 0.1011905 0.1011905 0.1011905), wk = 0.0026667 k( 189) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0026667 k( 190) = ( 0.1130952 0.1130952 0.1130952), wk = 0.0026667 k( 191) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0026667 k( 192) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0026667 k( 193) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0026667 k( 194) = ( 0.1369048 0.1369048 0.1369048), wk = 0.0026667 k( 195) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0026667 k( 196) = ( 0.1488095 0.1488095 0.1488095), wk = 0.0026667 k( 197) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0026667 k( 198) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0026667 k( 199) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0026667 k( 200) = ( 0.1726190 0.1726190 0.1726190), wk = 0.0026667 k( 201) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0026667 k( 202) = ( 0.1845238 0.1845238 0.1845238), wk = 0.0026667 k( 203) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0026667 k( 204) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0026667 k( 205) = ( 0.2023810 0.2023809 0.2023809), wk = 0.0026667 k( 206) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0026667 k( 207) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0026667 k( 208) = ( 0.2202381 0.2202381 0.2202381), wk = 0.0026667 k( 209) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0026667 k( 210) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0026667 k( 211) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0026667 k( 212) = ( 0.2440476 0.2440476 0.2440476), wk = 0.0026667 k( 213) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026667 k( 214) = ( 0.2559524 0.2559524 0.2559524), wk = 0.0026667 k( 215) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0026667 k( 216) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0026667 k( 217) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0026667 k( 218) = ( 0.2797619 0.2797619 0.2797619), wk = 0.0026667 k( 219) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0026667 k( 220) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0026667 k( 221) = ( 0.2976190 0.2976190 0.2976190), wk = 0.0026667 k( 222) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0026667 k( 223) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0026667 k( 224) = ( 0.3154762 0.3154762 0.3154762), wk = 0.0026667 k( 225) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0026667 k( 226) = ( 0.3273810 0.3273809 0.3273809), wk = 0.0026667 k( 227) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0026667 k( 228) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0026667 k( 229) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0026667 k( 230) = ( 0.3511905 0.3511905 0.3511905), wk = 0.0026667 k( 231) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0026667 k( 232) = ( 0.3630952 0.3630952 0.3630952), wk = 0.0026667 k( 233) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0026667 k( 234) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0026667 k( 235) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0026667 k( 236) = ( 0.3869048 0.3869048 0.3869048), wk = 0.0026667 k( 237) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0026667 k( 238) = ( 0.3988095 0.3988095 0.3988095), wk = 0.0026667 k( 239) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0026667 k( 240) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0026667 k( 241) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0026667 k( 242) = ( 0.4226190 0.4226190 0.4226190), wk = 0.0026667 k( 243) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0026667 k( 244) = ( 0.4345238 0.4345238 0.4345238), wk = 0.0026667 k( 245) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0026667 k( 246) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0026667 k( 247) = ( 0.4523810 0.4523809 0.4523809), wk = 0.0026667 k( 248) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0026667 k( 249) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0026667 k( 250) = ( 0.4702381 0.4702381 0.4702381), wk = 0.0026667 k( 251) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0026667 k( 252) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0026667 k( 253) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0026667 k( 254) = ( 0.4940476 0.4940476 0.4940476), wk = 0.0026667 k( 255) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 256) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 257) = ( 0.4927536 0.5000000 0.4927536), wk = 0.0026667 k( 258) = ( 0.4855073 0.5000000 0.4855072), wk = 0.0026667 k( 259) = ( 0.4782609 0.5000000 0.4782609), wk = 0.0026667 k( 260) = ( 0.4710145 0.5000000 0.4710145), wk = 0.0026667 k( 261) = ( 0.4637681 0.5000000 0.4637681), wk = 0.0026667 k( 262) = ( 0.4565217 0.5000000 0.4565217), wk = 0.0026667 k( 263) = ( 0.4492754 0.5000000 0.4492754), wk = 0.0026667 k( 264) = ( 0.4420290 0.5000000 0.4420290), wk = 0.0026667 k( 265) = ( 0.4347826 0.5000000 0.4347826), wk = 0.0026667 k( 266) = ( 0.4275362 0.5000000 0.4275362), wk = 0.0026667 k( 267) = ( 0.4202899 0.5000000 0.4202899), wk = 0.0026667 k( 268) = ( 0.4130435 0.5000000 0.4130435), wk = 0.0026667 k( 269) = ( 0.4057971 0.5000000 0.4057971), wk = 0.0026667 k( 270) = ( 0.3985507 0.5000000 0.3985507), wk = 0.0026667 k( 271) = ( 0.3913044 0.5000000 0.3913043), wk = 0.0026667 k( 272) = ( 0.3840580 0.5000000 0.3840580), wk = 0.0026667 k( 273) = ( 0.3768116 0.5000000 0.3768116), wk = 0.0026667 k( 274) = ( 0.3695652 0.5000000 0.3695652), wk = 0.0026667 k( 275) = ( 0.3623188 0.5000000 0.3623188), wk = 0.0026667 k( 276) = ( 0.3550725 0.5000000 0.3550725), wk = 0.0026667 k( 277) = ( 0.3478261 0.5000000 0.3478261), wk = 0.0026667 k( 278) = ( 0.3405797 0.5000000 0.3405797), wk = 0.0026667 k( 279) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0026667 k( 280) = ( 0.3260870 0.5000000 0.3260870), wk = 0.0026667 k( 281) = ( 0.3188406 0.5000000 0.3188406), wk = 0.0026667 k( 282) = ( 0.3115942 0.5000000 0.3115942), wk = 0.0026667 k( 283) = ( 0.3043478 0.5000000 0.3043478), wk = 0.0026667 k( 284) = ( 0.2971014 0.5000000 0.2971014), wk = 0.0026667 k( 285) = ( 0.2898551 0.5000000 0.2898551), wk = 0.0026667 k( 286) = ( 0.2826087 0.5000000 0.2826087), wk = 0.0026667 k( 287) = ( 0.2753623 0.5000000 0.2753623), wk = 0.0026667 k( 288) = ( 0.2681159 0.5000000 0.2681159), wk = 0.0026667 k( 289) = ( 0.2608696 0.5000000 0.2608696), wk = 0.0026667 k( 290) = ( 0.2536232 0.5000000 0.2536232), wk = 0.0026667 k( 291) = ( 0.2463768 0.5000000 0.2463768), wk = 0.0026667 k( 292) = ( 0.2391304 0.5000000 0.2391304), wk = 0.0026667 k( 293) = ( 0.2318841 0.5000000 0.2318841), wk = 0.0026667 k( 294) = ( 0.2246377 0.5000000 0.2246377), wk = 0.0026667 k( 295) = ( 0.2173913 0.5000000 0.2173913), wk = 0.0026667 k( 296) = ( 0.2101449 0.5000000 0.2101449), wk = 0.0026667 k( 297) = ( 0.2028986 0.5000000 0.2028985), wk = 0.0026667 k( 298) = ( 0.1956522 0.5000000 0.1956522), wk = 0.0026667 k( 299) = ( 0.1884058 0.5000000 0.1884058), wk = 0.0026667 k( 300) = ( 0.1811594 0.5000000 0.1811594), wk = 0.0026667 k( 301) = ( 0.1739130 0.5000000 0.1739130), wk = 0.0026667 k( 302) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0026667 k( 303) = ( 0.1594203 0.5000000 0.1594203), wk = 0.0026667 k( 304) = ( 0.1521739 0.5000000 0.1521739), wk = 0.0026667 k( 305) = ( 0.1449275 0.5000000 0.1449275), wk = 0.0026667 k( 306) = ( 0.1376812 0.5000000 0.1376812), wk = 0.0026667 k( 307) = ( 0.1304348 0.5000000 0.1304348), wk = 0.0026667 k( 308) = ( 0.1231884 0.5000000 0.1231884), wk = 0.0026667 k( 309) = ( 0.1159420 0.5000000 0.1159420), wk = 0.0026667 k( 310) = ( 0.1086957 0.5000000 0.1086956), wk = 0.0026667 k( 311) = ( 0.1014493 0.5000000 0.1014493), wk = 0.0026667 k( 312) = ( 0.0942029 0.5000000 0.0942029), wk = 0.0026667 k( 313) = ( 0.0869565 0.5000000 0.0869565), wk = 0.0026667 k( 314) = ( 0.0797101 0.5000000 0.0797101), wk = 0.0026667 k( 315) = ( 0.0724638 0.5000000 0.0724638), wk = 0.0026667 k( 316) = ( 0.0652174 0.5000000 0.0652174), wk = 0.0026667 k( 317) = ( 0.0579710 0.5000000 0.0579710), wk = 0.0026667 k( 318) = ( 0.0507246 0.5000000 0.0507246), wk = 0.0026667 k( 319) = ( 0.0434783 0.5000000 0.0434783), wk = 0.0026667 k( 320) = ( 0.0362319 0.5000000 0.0362319), wk = 0.0026667 k( 321) = ( 0.0289855 0.5000000 0.0289855), wk = 0.0026667 k( 322) = ( 0.0217391 0.5000000 0.0217391), wk = 0.0026667 k( 323) = ( 0.0144928 0.5000000 0.0144927), wk = 0.0026667 k( 324) = ( 0.0072464 0.5000000 0.0072464), wk = 0.0026667 k( 325) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026667 k( 326) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026667 k( 327) = ( 0.5000000 0.5000000 0.0102041), wk = 0.0026667 k( 328) = ( 0.5000000 0.5000000 0.0204082), wk = 0.0026667 k( 329) = ( 0.5000000 0.5000000 0.0306122), wk = 0.0026667 k( 330) = ( 0.5000000 0.5000000 0.0408163), wk = 0.0026667 k( 331) = ( 0.5000000 0.5000000 0.0510204), wk = 0.0026667 k( 332) = ( 0.5000000 0.5000000 0.0612245), wk = 0.0026667 k( 333) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0026667 k( 334) = ( 0.5000000 0.5000000 0.0816326), wk = 0.0026667 k( 335) = ( 0.5000000 0.5000000 0.0918367), wk = 0.0026667 k( 336) = ( 0.5000000 0.5000000 0.1020408), wk = 0.0026667 k( 337) = ( 0.5000000 0.5000000 0.1122449), wk = 0.0026667 k( 338) = ( 0.5000000 0.5000000 0.1224490), wk = 0.0026667 k( 339) = ( 0.5000000 0.5000000 0.1326531), wk = 0.0026667 k( 340) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0026667 k( 341) = ( 0.5000000 0.5000000 0.1530612), wk = 0.0026667 k( 342) = ( 0.5000000 0.5000000 0.1632653), wk = 0.0026667 k( 343) = ( 0.5000000 0.5000000 0.1734694), wk = 0.0026667 k( 344) = ( 0.5000000 0.5000000 0.1836735), wk = 0.0026667 k( 345) = ( 0.5000000 0.5000000 0.1938775), wk = 0.0026667 k( 346) = ( 0.5000000 0.5000000 0.2040816), wk = 0.0026667 k( 347) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0026667 k( 348) = ( 0.5000000 0.5000000 0.2244898), wk = 0.0026667 k( 349) = ( 0.5000000 0.5000000 0.2346939), wk = 0.0026667 k( 350) = ( 0.5000000 0.5000000 0.2448980), wk = 0.0026667 k( 351) = ( 0.5000000 0.5000000 0.2551020), wk = 0.0026667 k( 352) = ( 0.5000000 0.5000000 0.2653061), wk = 0.0026667 k( 353) = ( 0.5000000 0.5000000 0.2755102), wk = 0.0026667 k( 354) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0026667 k( 355) = ( 0.5000000 0.5000000 0.2959184), wk = 0.0026667 k( 356) = ( 0.5000000 0.5000000 0.3061224), wk = 0.0026667 k( 357) = ( 0.5000000 0.5000000 0.3163265), wk = 0.0026667 k( 358) = ( 0.5000000 0.5000000 0.3265306), wk = 0.0026667 k( 359) = ( 0.5000000 0.5000000 0.3367347), wk = 0.0026667 k( 360) = ( 0.5000000 0.5000000 0.3469388), wk = 0.0026667 k( 361) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0026667 k( 362) = ( 0.5000000 0.5000000 0.3673469), wk = 0.0026667 k( 363) = ( 0.5000000 0.5000000 0.3775510), wk = 0.0026667 k( 364) = ( 0.5000000 0.5000000 0.3877551), wk = 0.0026667 k( 365) = ( 0.5000000 0.5000000 0.3979592), wk = 0.0026667 k( 366) = ( 0.5000000 0.5000000 0.4081633), wk = 0.0026667 k( 367) = ( 0.5000000 0.5000000 0.4183673), wk = 0.0026667 k( 368) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0026667 k( 369) = ( 0.5000000 0.5000000 0.4387755), wk = 0.0026667 k( 370) = ( 0.5000000 0.5000000 0.4489796), wk = 0.0026667 k( 371) = ( 0.5000000 0.5000000 0.4591837), wk = 0.0026667 k( 372) = ( 0.5000000 0.5000000 0.4693878), wk = 0.0026667 k( 373) = ( 0.5000000 0.5000000 0.4795918), wk = 0.0026667 k( 374) = ( 0.5000000 0.5000000 0.4897959), wk = 0.0026667 k( 375) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 2) = ( 0.0000000 0.0102041 0.0000000), wk = 0.0026667 k( 3) = ( 0.0000000 0.0204082 0.0000000), wk = 0.0026667 k( 4) = ( 0.0000000 0.0306122 0.0000000), wk = 0.0026667 k( 5) = ( 0.0000000 0.0408163 0.0000000), wk = 0.0026667 k( 6) = ( 0.0000000 0.0510204 0.0000000), wk = 0.0026667 k( 7) = ( 0.0000000 0.0612245 0.0000000), wk = 0.0026667 k( 8) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0026667 k( 9) = ( 0.0000000 0.0816327 0.0000000), wk = 0.0026667 k( 10) = ( 0.0000000 0.0918367 0.0000000), wk = 0.0026667 k( 11) = ( 0.0000000 0.1020408 0.0000000), wk = 0.0026667 k( 12) = ( 0.0000000 0.1122449 0.0000000), wk = 0.0026667 k( 13) = ( 0.0000000 0.1224490 0.0000000), wk = 0.0026667 k( 14) = ( 0.0000000 0.1326531 0.0000000), wk = 0.0026667 k( 15) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0026667 k( 16) = ( 0.0000000 0.1530612 0.0000000), wk = 0.0026667 k( 17) = ( 0.0000000 0.1632653 0.0000000), wk = 0.0026667 k( 18) = ( 0.0000000 0.1734694 0.0000000), wk = 0.0026667 k( 19) = ( 0.0000000 0.1836735 0.0000000), wk = 0.0026667 k( 20) = ( 0.0000000 0.1938776 0.0000000), wk = 0.0026667 k( 21) = ( 0.0000000 0.2040816 0.0000000), wk = 0.0026667 k( 22) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0026667 k( 23) = ( 0.0000000 0.2244898 0.0000000), wk = 0.0026667 k( 24) = ( 0.0000000 0.2346939 0.0000000), wk = 0.0026667 k( 25) = ( 0.0000000 0.2448980 0.0000000), wk = 0.0026667 k( 26) = ( 0.0000000 0.2551020 0.0000000), wk = 0.0026667 k( 27) = ( 0.0000000 0.2653061 0.0000000), wk = 0.0026667 k( 28) = ( 0.0000000 0.2755102 0.0000000), wk = 0.0026667 k( 29) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0026667 k( 30) = ( 0.0000000 0.2959184 0.0000000), wk = 0.0026667 k( 31) = ( 0.0000000 0.3061224 0.0000000), wk = 0.0026667 k( 32) = ( 0.0000000 0.3163265 0.0000000), wk = 0.0026667 k( 33) = ( 0.0000000 0.3265306 0.0000000), wk = 0.0026667 k( 34) = ( 0.0000000 0.3367347 0.0000000), wk = 0.0026667 k( 35) = ( 0.0000000 0.3469388 0.0000000), wk = 0.0026667 k( 36) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0026667 k( 37) = ( 0.0000000 0.3673469 0.0000000), wk = 0.0026667 k( 38) = ( 0.0000000 0.3775510 0.0000000), wk = 0.0026667 k( 39) = ( 0.0000000 0.3877551 0.0000000), wk = 0.0026667 k( 40) = ( 0.0000000 0.3979592 0.0000000), wk = 0.0026667 k( 41) = ( 0.0000000 0.4081633 0.0000000), wk = 0.0026667 k( 42) = ( 0.0000000 0.4183674 0.0000000), wk = 0.0026667 k( 43) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0026667 k( 44) = ( 0.0000000 0.4387755 0.0000000), wk = 0.0026667 k( 45) = ( 0.0000000 0.4489796 0.0000000), wk = 0.0026667 k( 46) = ( 0.0000000 0.4591837 0.0000000), wk = 0.0026667 k( 47) = ( 0.0000000 0.4693878 0.0000000), wk = 0.0026667 k( 48) = ( 0.0000000 0.4795918 0.0000000), wk = 0.0026667 k( 49) = ( 0.0000000 0.4897959 0.0000000), wk = 0.0026667 k( 50) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026667 k( 51) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026667 k( 52) = ( 0.0102041 0.5000000 0.0000000), wk = 0.0026667 k( 53) = ( 0.0204082 0.5000000 0.0000000), wk = 0.0026667 k( 54) = ( 0.0306122 0.5000000 0.0000000), wk = 0.0026667 k( 55) = ( 0.0408163 0.5000000 0.0000000), wk = 0.0026667 k( 56) = ( 0.0510204 0.5000000 0.0000000), wk = 0.0026667 k( 57) = ( 0.0612245 0.5000000 0.0000000), wk = 0.0026667 k( 58) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0026667 k( 59) = ( 0.0816327 0.5000000 0.0000000), wk = 0.0026667 k( 60) = ( 0.0918367 0.5000000 0.0000000), wk = 0.0026667 k( 61) = ( 0.1020408 0.5000000 0.0000000), wk = 0.0026667 k( 62) = ( 0.1122449 0.5000000 0.0000000), wk = 0.0026667 k( 63) = ( 0.1224490 0.5000000 0.0000000), wk = 0.0026667 k( 64) = ( 0.1326531 0.5000000 0.0000000), wk = 0.0026667 k( 65) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0026667 k( 66) = ( 0.1530612 0.5000000 0.0000000), wk = 0.0026667 k( 67) = ( 0.1632653 0.5000000 0.0000000), wk = 0.0026667 k( 68) = ( 0.1734694 0.5000000 0.0000000), wk = 0.0026667 k( 69) = ( 0.1836735 0.5000000 0.0000000), wk = 0.0026667 k( 70) = ( 0.1938776 0.5000000 0.0000000), wk = 0.0026667 k( 71) = ( 0.2040816 0.5000000 0.0000000), wk = 0.0026667 k( 72) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0026667 k( 73) = ( 0.2244898 0.5000000 0.0000000), wk = 0.0026667 k( 74) = ( 0.2346939 0.5000000 0.0000000), wk = 0.0026667 k( 75) = ( 0.2448980 0.5000000 0.0000000), wk = 0.0026667 k( 76) = ( 0.2551020 0.5000000 0.0000000), wk = 0.0026667 k( 77) = ( 0.2653061 0.5000000 0.0000000), wk = 0.0026667 k( 78) = ( 0.2755102 0.5000000 0.0000000), wk = 0.0026667 k( 79) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0026667 k( 80) = ( 0.2959184 0.5000000 -0.0000000), wk = 0.0026667 k( 81) = ( 0.3061224 0.5000000 -0.0000000), wk = 0.0026667 k( 82) = ( 0.3163265 0.5000000 0.0000000), wk = 0.0026667 k( 83) = ( 0.3265306 0.5000000 0.0000000), wk = 0.0026667 k( 84) = ( 0.3367347 0.5000000 0.0000000), wk = 0.0026667 k( 85) = ( 0.3469388 0.5000000 0.0000000), wk = 0.0026667 k( 86) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0026667 k( 87) = ( 0.3673469 0.5000000 0.0000000), wk = 0.0026667 k( 88) = ( 0.3775510 0.5000000 0.0000000), wk = 0.0026667 k( 89) = ( 0.3877551 0.5000000 0.0000000), wk = 0.0026667 k( 90) = ( 0.3979592 0.5000000 0.0000000), wk = 0.0026667 k( 91) = ( 0.4081633 0.5000000 -0.0000000), wk = 0.0026667 k( 92) = ( 0.4183674 0.5000000 -0.0000000), wk = 0.0026667 k( 93) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0026667 k( 94) = ( 0.4387755 0.5000000 0.0000000), wk = 0.0026667 k( 95) = ( 0.4489796 0.5000000 0.0000000), wk = 0.0026667 k( 96) = ( 0.4591837 0.5000000 0.0000000), wk = 0.0026667 k( 97) = ( 0.4693878 0.5000000 0.0000000), wk = 0.0026667 k( 98) = ( 0.4795918 0.5000000 0.0000000), wk = 0.0026667 k( 99) = ( 0.4897959 0.5000000 0.0000000), wk = 0.0026667 k( 100) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026667 k( 101) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026667 k( 102) = ( 0.4927536 0.4927536 0.0000000), wk = 0.0026667 k( 103) = ( 0.4855073 0.4855073 0.0000000), wk = 0.0026667 k( 104) = ( 0.4782609 0.4782609 0.0000000), wk = 0.0026667 k( 105) = ( 0.4710145 0.4710145 0.0000000), wk = 0.0026667 k( 106) = ( 0.4637681 0.4637681 0.0000000), wk = 0.0026667 k( 107) = ( 0.4565217 0.4565217 0.0000000), wk = 0.0026667 k( 108) = ( 0.4492754 0.4492754 0.0000000), wk = 0.0026667 k( 109) = ( 0.4420290 0.4420290 0.0000000), wk = 0.0026667 k( 110) = ( 0.4347826 0.4347826 -0.0000000), wk = 0.0026667 k( 111) = ( 0.4275362 0.4275362 0.0000000), wk = 0.0026667 k( 112) = ( 0.4202899 0.4202899 0.0000000), wk = 0.0026667 k( 113) = ( 0.4130435 0.4130435 0.0000000), wk = 0.0026667 k( 114) = ( 0.4057971 0.4057971 -0.0000000), wk = 0.0026667 k( 115) = ( 0.3985507 0.3985507 0.0000000), wk = 0.0026667 k( 116) = ( 0.3913044 0.3913044 0.0000000), wk = 0.0026667 k( 117) = ( 0.3840580 0.3840580 0.0000000), wk = 0.0026667 k( 118) = ( 0.3768116 0.3768116 -0.0000000), wk = 0.0026667 k( 119) = ( 0.3695652 0.3695652 0.0000000), wk = 0.0026667 k( 120) = ( 0.3623188 0.3623188 0.0000000), wk = 0.0026667 k( 121) = ( 0.3550725 0.3550725 0.0000000), wk = 0.0026667 k( 122) = ( 0.3478261 0.3478261 0.0000000), wk = 0.0026667 k( 123) = ( 0.3405797 0.3405797 0.0000000), wk = 0.0026667 k( 124) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0026667 k( 125) = ( 0.3260870 0.3260870 0.0000000), wk = 0.0026667 k( 126) = ( 0.3188406 0.3188406 0.0000000), wk = 0.0026667 k( 127) = ( 0.3115942 0.3115942 0.0000000), wk = 0.0026667 k( 128) = ( 0.3043478 0.3043478 0.0000000), wk = 0.0026667 k( 129) = ( 0.2971014 0.2971014 0.0000000), wk = 0.0026667 k( 130) = ( 0.2898551 0.2898551 0.0000000), wk = 0.0026667 k( 131) = ( 0.2826087 0.2826087 0.0000000), wk = 0.0026667 k( 132) = ( 0.2753623 0.2753623 0.0000000), wk = 0.0026667 k( 133) = ( 0.2681159 0.2681159 0.0000000), wk = 0.0026667 k( 134) = ( 0.2608696 0.2608696 0.0000000), wk = 0.0026667 k( 135) = ( 0.2536232 0.2536232 0.0000000), wk = 0.0026667 k( 136) = ( 0.2463768 0.2463768 0.0000000), wk = 0.0026667 k( 137) = ( 0.2391304 0.2391304 0.0000000), wk = 0.0026667 k( 138) = ( 0.2318841 0.2318841 0.0000000), wk = 0.0026667 k( 139) = ( 0.2246377 0.2246377 0.0000000), wk = 0.0026667 k( 140) = ( 0.2173913 0.2173913 0.0000000), wk = 0.0026667 k( 141) = ( 0.2101449 0.2101449 0.0000000), wk = 0.0026667 k( 142) = ( 0.2028986 0.2028986 -0.0000000), wk = 0.0026667 k( 143) = ( 0.1956522 0.1956522 0.0000000), wk = 0.0026667 k( 144) = ( 0.1884058 0.1884058 0.0000000), wk = 0.0026667 k( 145) = ( 0.1811594 0.1811594 0.0000000), wk = 0.0026667 k( 146) = ( 0.1739130 0.1739130 0.0000000), wk = 0.0026667 k( 147) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0026667 k( 148) = ( 0.1594203 0.1594203 0.0000000), wk = 0.0026667 k( 149) = ( 0.1521739 0.1521739 0.0000000), wk = 0.0026667 k( 150) = ( 0.1449275 0.1449275 0.0000000), wk = 0.0026667 k( 151) = ( 0.1376812 0.1376812 0.0000000), wk = 0.0026667 k( 152) = ( 0.1304348 0.1304348 0.0000000), wk = 0.0026667 k( 153) = ( 0.1231884 0.1231884 0.0000000), wk = 0.0026667 k( 154) = ( 0.1159420 0.1159420 0.0000000), wk = 0.0026667 k( 155) = ( 0.1086957 0.1086957 0.0000000), wk = 0.0026667 k( 156) = ( 0.1014493 0.1014493 0.0000000), wk = 0.0026667 k( 157) = ( 0.0942029 0.0942029 0.0000000), wk = 0.0026667 k( 158) = ( 0.0869565 0.0869565 0.0000000), wk = 0.0026667 k( 159) = ( 0.0797101 0.0797101 0.0000000), wk = 0.0026667 k( 160) = ( 0.0724638 0.0724638 0.0000000), wk = 0.0026667 k( 161) = ( 0.0652174 0.0652174 0.0000000), wk = 0.0026667 k( 162) = ( 0.0579710 0.0579710 0.0000000), wk = 0.0026667 k( 163) = ( 0.0507246 0.0507246 0.0000000), wk = 0.0026667 k( 164) = ( 0.0434783 0.0434783 0.0000000), wk = 0.0026667 k( 165) = ( 0.0362319 0.0362319 0.0000000), wk = 0.0026667 k( 166) = ( 0.0289855 0.0289855 0.0000000), wk = 0.0026667 k( 167) = ( 0.0217391 0.0217391 0.0000000), wk = 0.0026667 k( 168) = ( 0.0144928 0.0144928 0.0000000), wk = 0.0026667 k( 169) = ( 0.0072464 0.0072464 0.0000000), wk = 0.0026667 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 172) = ( 0.0059524 0.0059524 0.0059524), wk = 0.0026667 k( 173) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0026667 k( 174) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0026667 k( 175) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0026667 k( 176) = ( 0.0297619 0.0297619 0.0297619), wk = 0.0026667 k( 177) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0026667 k( 178) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0026667 k( 179) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0026667 k( 180) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0026667 k( 181) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0026667 k( 182) = ( 0.0654762 0.0654762 0.0654762), wk = 0.0026667 k( 183) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0026667 k( 184) = ( 0.0773810 0.0773810 0.0773810), wk = 0.0026667 k( 185) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0026667 k( 186) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0026667 k( 187) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0026667 k( 188) = ( 0.1011905 0.1011905 0.1011905), wk = 0.0026667 k( 189) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0026667 k( 190) = ( 0.1130952 0.1130952 0.1130952), wk = 0.0026667 k( 191) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0026667 k( 192) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0026667 k( 193) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0026667 k( 194) = ( 0.1369048 0.1369048 0.1369048), wk = 0.0026667 k( 195) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0026667 k( 196) = ( 0.1488095 0.1488095 0.1488095), wk = 0.0026667 k( 197) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0026667 k( 198) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0026667 k( 199) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0026667 k( 200) = ( 0.1726190 0.1726190 0.1726190), wk = 0.0026667 k( 201) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0026667 k( 202) = ( 0.1845238 0.1845238 0.1845238), wk = 0.0026667 k( 203) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0026667 k( 204) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0026667 k( 205) = ( 0.2023810 0.2023810 0.2023810), wk = 0.0026667 k( 206) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0026667 k( 207) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0026667 k( 208) = ( 0.2202381 0.2202381 0.2202381), wk = 0.0026667 k( 209) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0026667 k( 210) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0026667 k( 211) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0026667 k( 212) = ( 0.2440476 0.2440476 0.2440476), wk = 0.0026667 k( 213) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026667 k( 214) = ( 0.2559524 0.2559524 0.2559524), wk = 0.0026667 k( 215) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0026667 k( 216) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0026667 k( 217) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0026667 k( 218) = ( 0.2797619 0.2797619 0.2797619), wk = 0.0026667 k( 219) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0026667 k( 220) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0026667 k( 221) = ( 0.2976190 0.2976190 0.2976190), wk = 0.0026667 k( 222) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0026667 k( 223) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0026667 k( 224) = ( 0.3154762 0.3154762 0.3154762), wk = 0.0026667 k( 225) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0026667 k( 226) = ( 0.3273810 0.3273810 0.3273810), wk = 0.0026667 k( 227) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0026667 k( 228) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0026667 k( 229) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0026667 k( 230) = ( 0.3511905 0.3511905 0.3511905), wk = 0.0026667 k( 231) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0026667 k( 232) = ( 0.3630952 0.3630952 0.3630952), wk = 0.0026667 k( 233) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0026667 k( 234) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0026667 k( 235) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0026667 k( 236) = ( 0.3869048 0.3869048 0.3869048), wk = 0.0026667 k( 237) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0026667 k( 238) = ( 0.3988095 0.3988095 0.3988095), wk = 0.0026667 k( 239) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0026667 k( 240) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0026667 k( 241) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0026667 k( 242) = ( 0.4226190 0.4226190 0.4226190), wk = 0.0026667 k( 243) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0026667 k( 244) = ( 0.4345238 0.4345238 0.4345238), wk = 0.0026667 k( 245) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0026667 k( 246) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0026667 k( 247) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0026667 k( 248) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0026667 k( 249) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0026667 k( 250) = ( 0.4702381 0.4702381 0.4702381), wk = 0.0026667 k( 251) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0026667 k( 252) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0026667 k( 253) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0026667 k( 254) = ( 0.4940476 0.4940476 0.4940476), wk = 0.0026667 k( 255) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 256) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 257) = ( 0.4927536 0.5000000 0.4927536), wk = 0.0026667 k( 258) = ( 0.4855073 0.5000000 0.4855073), wk = 0.0026667 k( 259) = ( 0.4782609 0.5000000 0.4782609), wk = 0.0026667 k( 260) = ( 0.4710145 0.5000000 0.4710145), wk = 0.0026667 k( 261) = ( 0.4637681 0.5000000 0.4637681), wk = 0.0026667 k( 262) = ( 0.4565217 0.5000000 0.4565217), wk = 0.0026667 k( 263) = ( 0.4492754 0.5000000 0.4492754), wk = 0.0026667 k( 264) = ( 0.4420290 0.5000000 0.4420290), wk = 0.0026667 k( 265) = ( 0.4347826 0.5000000 0.4347826), wk = 0.0026667 k( 266) = ( 0.4275362 0.5000000 0.4275362), wk = 0.0026667 k( 267) = ( 0.4202899 0.5000000 0.4202899), wk = 0.0026667 k( 268) = ( 0.4130435 0.5000000 0.4130435), wk = 0.0026667 k( 269) = ( 0.4057971 0.5000000 0.4057971), wk = 0.0026667 k( 270) = ( 0.3985507 0.5000000 0.3985507), wk = 0.0026667 k( 271) = ( 0.3913044 0.5000000 0.3913044), wk = 0.0026667 k( 272) = ( 0.3840580 0.5000000 0.3840580), wk = 0.0026667 k( 273) = ( 0.3768116 0.5000000 0.3768116), wk = 0.0026667 k( 274) = ( 0.3695652 0.5000000 0.3695652), wk = 0.0026667 k( 275) = ( 0.3623188 0.5000000 0.3623188), wk = 0.0026667 k( 276) = ( 0.3550725 0.5000000 0.3550725), wk = 0.0026667 k( 277) = ( 0.3478261 0.5000000 0.3478261), wk = 0.0026667 k( 278) = ( 0.3405797 0.5000000 0.3405797), wk = 0.0026667 k( 279) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0026667 k( 280) = ( 0.3260870 0.5000000 0.3260870), wk = 0.0026667 k( 281) = ( 0.3188406 0.5000000 0.3188406), wk = 0.0026667 k( 282) = ( 0.3115942 0.5000000 0.3115942), wk = 0.0026667 k( 283) = ( 0.3043478 0.5000000 0.3043478), wk = 0.0026667 k( 284) = ( 0.2971014 0.5000000 0.2971014), wk = 0.0026667 k( 285) = ( 0.2898551 0.5000000 0.2898551), wk = 0.0026667 k( 286) = ( 0.2826087 0.5000000 0.2826087), wk = 0.0026667 k( 287) = ( 0.2753623 0.5000000 0.2753623), wk = 0.0026667 k( 288) = ( 0.2681159 0.5000000 0.2681159), wk = 0.0026667 k( 289) = ( 0.2608696 0.5000000 0.2608696), wk = 0.0026667 k( 290) = ( 0.2536232 0.5000000 0.2536232), wk = 0.0026667 k( 291) = ( 0.2463768 0.5000000 0.2463768), wk = 0.0026667 k( 292) = ( 0.2391304 0.5000000 0.2391304), wk = 0.0026667 k( 293) = ( 0.2318841 0.5000000 0.2318841), wk = 0.0026667 k( 294) = ( 0.2246377 0.5000000 0.2246377), wk = 0.0026667 k( 295) = ( 0.2173913 0.5000000 0.2173913), wk = 0.0026667 k( 296) = ( 0.2101449 0.5000000 0.2101449), wk = 0.0026667 k( 297) = ( 0.2028986 0.5000000 0.2028986), wk = 0.0026667 k( 298) = ( 0.1956522 0.5000000 0.1956522), wk = 0.0026667 k( 299) = ( 0.1884058 0.5000000 0.1884058), wk = 0.0026667 k( 300) = ( 0.1811594 0.5000000 0.1811594), wk = 0.0026667 k( 301) = ( 0.1739130 0.5000000 0.1739130), wk = 0.0026667 k( 302) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0026667 k( 303) = ( 0.1594203 0.5000000 0.1594203), wk = 0.0026667 k( 304) = ( 0.1521739 0.5000000 0.1521739), wk = 0.0026667 k( 305) = ( 0.1449275 0.5000000 0.1449275), wk = 0.0026667 k( 306) = ( 0.1376812 0.5000000 0.1376812), wk = 0.0026667 k( 307) = ( 0.1304348 0.5000000 0.1304348), wk = 0.0026667 k( 308) = ( 0.1231884 0.5000000 0.1231884), wk = 0.0026667 k( 309) = ( 0.1159420 0.5000000 0.1159420), wk = 0.0026667 k( 310) = ( 0.1086957 0.5000000 0.1086957), wk = 0.0026667 k( 311) = ( 0.1014493 0.5000000 0.1014493), wk = 0.0026667 k( 312) = ( 0.0942029 0.5000000 0.0942029), wk = 0.0026667 k( 313) = ( 0.0869565 0.5000000 0.0869565), wk = 0.0026667 k( 314) = ( 0.0797101 0.5000000 0.0797101), wk = 0.0026667 k( 315) = ( 0.0724638 0.5000000 0.0724638), wk = 0.0026667 k( 316) = ( 0.0652174 0.5000000 0.0652174), wk = 0.0026667 k( 317) = ( 0.0579710 0.5000000 0.0579710), wk = 0.0026667 k( 318) = ( 0.0507246 0.5000000 0.0507246), wk = 0.0026667 k( 319) = ( 0.0434783 0.5000000 0.0434783), wk = 0.0026667 k( 320) = ( 0.0362319 0.5000000 0.0362319), wk = 0.0026667 k( 321) = ( 0.0289855 0.5000000 0.0289855), wk = 0.0026667 k( 322) = ( 0.0217391 0.5000000 0.0217391), wk = 0.0026667 k( 323) = ( 0.0144928 0.5000000 0.0144928), wk = 0.0026667 k( 324) = ( 0.0072464 0.5000000 0.0072464), wk = 0.0026667 k( 325) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026667 k( 326) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026667 k( 327) = ( 0.5000000 0.5000000 0.0102041), wk = 0.0026667 k( 328) = ( 0.5000000 0.5000000 0.0204082), wk = 0.0026667 k( 329) = ( 0.5000000 0.5000000 0.0306122), wk = 0.0026667 k( 330) = ( 0.5000000 0.5000000 0.0408163), wk = 0.0026667 k( 331) = ( 0.5000000 0.5000000 0.0510204), wk = 0.0026667 k( 332) = ( 0.5000000 0.5000000 0.0612245), wk = 0.0026667 k( 333) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0026667 k( 334) = ( 0.5000000 0.5000000 0.0816327), wk = 0.0026667 k( 335) = ( 0.5000000 0.5000000 0.0918367), wk = 0.0026667 k( 336) = ( 0.5000000 0.5000000 0.1020408), wk = 0.0026667 k( 337) = ( 0.5000000 0.5000000 0.1122449), wk = 0.0026667 k( 338) = ( 0.5000000 0.5000000 0.1224490), wk = 0.0026667 k( 339) = ( 0.5000000 0.5000000 0.1326531), wk = 0.0026667 k( 340) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0026667 k( 341) = ( 0.5000000 0.5000000 0.1530612), wk = 0.0026667 k( 342) = ( 0.5000000 0.5000000 0.1632653), wk = 0.0026667 k( 343) = ( 0.5000000 0.5000000 0.1734694), wk = 0.0026667 k( 344) = ( 0.5000000 0.5000000 0.1836735), wk = 0.0026667 k( 345) = ( 0.5000000 0.5000000 0.1938776), wk = 0.0026667 k( 346) = ( 0.5000000 0.5000000 0.2040816), wk = 0.0026667 k( 347) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0026667 k( 348) = ( 0.5000000 0.5000000 0.2244898), wk = 0.0026667 k( 349) = ( 0.5000000 0.5000000 0.2346939), wk = 0.0026667 k( 350) = ( 0.5000000 0.5000000 0.2448980), wk = 0.0026667 k( 351) = ( 0.5000000 0.5000000 0.2551020), wk = 0.0026667 k( 352) = ( 0.5000000 0.5000000 0.2653061), wk = 0.0026667 k( 353) = ( 0.5000000 0.5000000 0.2755102), wk = 0.0026667 k( 354) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0026667 k( 355) = ( 0.5000000 0.5000000 0.2959184), wk = 0.0026667 k( 356) = ( 0.5000000 0.5000000 0.3061224), wk = 0.0026667 k( 357) = ( 0.5000000 0.5000000 0.3163265), wk = 0.0026667 k( 358) = ( 0.5000000 0.5000000 0.3265306), wk = 0.0026667 k( 359) = ( 0.5000000 0.5000000 0.3367347), wk = 0.0026667 k( 360) = ( 0.5000000 0.5000000 0.3469388), wk = 0.0026667 k( 361) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0026667 k( 362) = ( 0.5000000 0.5000000 0.3673469), wk = 0.0026667 k( 363) = ( 0.5000000 0.5000000 0.3775510), wk = 0.0026667 k( 364) = ( 0.5000000 0.5000000 0.3877551), wk = 0.0026667 k( 365) = ( 0.5000000 0.5000000 0.3979592), wk = 0.0026667 k( 366) = ( 0.5000000 0.5000000 0.4081633), wk = 0.0026667 k( 367) = ( 0.5000000 0.5000000 0.4183674), wk = 0.0026667 k( 368) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0026667 k( 369) = ( 0.5000000 0.5000000 0.4387755), wk = 0.0026667 k( 370) = ( 0.5000000 0.5000000 0.4489796), wk = 0.0026667 k( 371) = ( 0.5000000 0.5000000 0.4591837), wk = 0.0026667 k( 372) = ( 0.5000000 0.5000000 0.4693878), wk = 0.0026667 k( 373) = ( 0.5000000 0.5000000 0.4795918), wk = 0.0026667 k( 374) = ( 0.5000000 0.5000000 0.4897959), wk = 0.0026667 k( 375) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 Dense grid: 101769 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 23031 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 172, 24) NL pseudopotentials 0.04 Mb ( 86, 34) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2829) G-vector shells 0.00 Mb ( 563) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 172, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.02 Mb ( 34, 2, 24) The potential is recalculated from file : ./NaBeH3.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 1.2 secs Computing kpt #: 2 total cpu time spent up to now is 1.4 secs Computing kpt #: 3 total cpu time spent up to now is 1.4 secs Computing kpt #: 4 total cpu time spent up to now is 1.5 secs Computing kpt #: 5 total cpu time spent up to now is 1.6 secs Computing kpt #: 6 total cpu time spent up to now is 1.6 secs Computing kpt #: 7 total cpu time spent up to now is 1.7 secs Computing kpt #: 8 total cpu time spent up to now is 1.8 secs Computing kpt #: 9 total cpu time spent up to now is 1.8 secs Computing kpt #: 10 total cpu time spent up to now is 1.9 secs Computing kpt #: 11 total cpu time spent up to now is 2.0 secs Computing kpt #: 12 total cpu time spent up to now is 2.0 secs Computing kpt #: 13 total cpu time spent up to now is 2.1 secs Computing kpt #: 14 total cpu time spent up to now is 2.2 secs Computing kpt #: 15 total cpu time spent up to now is 2.3 secs Computing kpt #: 16 total cpu time spent up to now is 2.3 secs Computing kpt #: 17 total cpu time spent up to now is 2.4 secs Computing kpt #: 18 total cpu time spent up to now is 2.5 secs Computing kpt #: 19 total cpu time spent up to now is 2.6 secs Computing kpt #: 20 total cpu time spent up to now is 2.7 secs Computing kpt #: 21 total cpu time spent up to now is 2.7 secs Computing kpt #: 22 total cpu time spent up to now is 2.8 secs Computing kpt #: 23 total cpu time spent up to now is 2.9 secs Computing kpt #: 24 total cpu time spent up to now is 3.0 secs Computing kpt #: 25 total cpu time spent up to now is 3.1 secs Computing kpt #: 26 total cpu time spent up to now is 3.2 secs Computing kpt #: 27 total cpu time spent up to now is 3.3 secs Computing kpt #: 28 total cpu time spent up to now is 3.4 secs Computing kpt #: 29 total cpu time spent up to now is 3.5 secs Computing kpt #: 30 total cpu time spent up to now is 3.6 secs Computing kpt #: 31 total cpu time spent up to now is 3.7 secs Computing kpt #: 32 total cpu time spent up to now is 3.9 secs Computing kpt #: 33 total cpu time spent up to now is 4.0 secs Computing kpt #: 34 total cpu time spent up to now is 4.1 secs Computing kpt #: 35 total cpu time spent up to now is 4.2 secs Computing kpt #: 36 total cpu time spent up to now is 4.3 secs Computing kpt #: 37 total cpu time spent up to now is 4.4 secs Computing kpt #: 38 total cpu time spent up to now is 4.5 secs Computing kpt #: 39 total cpu time spent up to now is 4.6 secs Computing kpt #: 40 total cpu time spent up to now is 4.7 secs Computing kpt #: 41 total cpu time spent up to now is 4.9 secs Computing kpt #: 42 total cpu time spent up to now is 5.0 secs Computing kpt #: 43 total cpu time spent up to now is 5.1 secs Computing kpt #: 44 total cpu time spent up to now is 5.2 secs Computing kpt #: 45 total cpu time spent up to now is 5.3 secs Computing kpt #: 46 total cpu time spent up to now is 5.4 secs Computing kpt #: 47 total cpu time spent up to now is 5.5 secs Computing kpt #: 48 total cpu time spent up to now is 5.6 secs Computing kpt #: 49 total cpu time spent up to now is 5.7 secs Computing kpt #: 50 total cpu time spent up to now is 5.7 secs Computing kpt #: 51 total cpu time spent up to now is 5.8 secs Computing kpt #: 52 total cpu time spent up to now is 5.9 secs Computing kpt #: 53 total cpu time spent up to now is 6.0 secs Computing kpt #: 54 total cpu time spent up to now is 6.1 secs Computing kpt #: 55 total cpu time spent up to now is 6.2 secs Computing kpt #: 56 total cpu time spent up to now is 6.3 secs Computing kpt #: 57 total cpu time spent up to now is 6.4 secs Computing kpt #: 58 total cpu time spent up to now is 6.5 secs Computing kpt #: 59 total cpu time spent up to now is 6.6 secs Computing kpt #: 60 total cpu time spent up to now is 6.7 secs Computing kpt #: 61 total cpu time spent up to now is 6.8 secs Computing kpt #: 62 total cpu time spent up to now is 6.9 secs Computing kpt #: 63 total cpu time spent up to now is 6.9 secs Computing kpt #: 64 total cpu time spent up to now is 7.0 secs Computing kpt #: 65 total cpu time spent up to now is 7.1 secs Computing kpt #: 66 total cpu time spent up to now is 7.2 secs Computing kpt #: 67 total cpu time spent up to now is 7.3 secs Computing kpt #: 68 total cpu time spent up to now is 7.4 secs Computing kpt #: 69 total cpu time spent up to now is 7.5 secs Computing kpt #: 70 total cpu time spent up to now is 7.6 secs Computing kpt #: 71 total cpu time spent up to now is 7.7 secs Computing kpt #: 72 total cpu time spent up to now is 7.8 secs Computing kpt #: 73 total cpu time spent up to now is 7.9 secs Computing kpt #: 74 total cpu time spent up to now is 8.0 secs Computing kpt #: 75 total cpu time spent up to now is 8.0 secs Computing kpt #: 76 total cpu time spent up to now is 8.1 secs Computing kpt #: 77 total cpu time spent up to now is 8.2 secs Computing kpt #: 78 total cpu time spent up to now is 8.3 secs Computing kpt #: 79 total cpu time spent up to now is 8.4 secs Computing kpt #: 80 total cpu time spent up to now is 8.5 secs Computing kpt #: 81 total cpu time spent up to now is 8.6 secs Computing kpt #: 82 total cpu time spent up to now is 8.6 secs Computing kpt #: 83 total cpu time spent up to now is 8.7 secs Computing kpt #: 84 total cpu time spent up to now is 8.8 secs Computing kpt #: 85 total cpu time spent up to now is 8.9 secs Computing kpt #: 86 total cpu time spent up to now is 9.0 secs Computing kpt #: 87 total cpu time spent up to now is 9.1 secs Computing kpt #: 88 total cpu time spent up to now is 9.2 secs Computing kpt #: 89 total cpu time spent up to now is 9.3 secs Computing kpt #: 90 total cpu time spent up to now is 9.4 secs Computing kpt #: 91 total cpu time spent up to now is 9.5 secs Computing kpt #: 92 total cpu time spent up to now is 9.6 secs Computing kpt #: 93 total cpu time spent up to now is 9.7 secs Computing kpt #: 94 total cpu time spent up to now is 9.8 secs Computing kpt #: 95 total cpu time spent up to now is 9.9 secs Computing kpt #: 96 total cpu time spent up to now is 10.0 secs Computing kpt #: 97 total cpu time spent up to now is 10.1 secs Computing kpt #: 98 total cpu time spent up to now is 10.2 secs Computing kpt #: 99 total cpu time spent up to now is 10.3 secs Computing kpt #: 100 total cpu time spent up to now is 10.4 secs Computing kpt #: 101 total cpu time spent up to now is 10.5 secs Computing kpt #: 102 total cpu time spent up to now is 10.7 secs Computing kpt #: 103 total cpu time spent up to now is 10.8 secs Computing kpt #: 104 total cpu time spent up to now is 10.9 secs Computing kpt #: 105 total cpu time spent up to now is 11.0 secs Computing kpt #: 106 total cpu time spent up to now is 11.1 secs Computing kpt #: 107 total cpu time spent up to now is 11.2 secs Computing kpt #: 108 total cpu time spent up to now is 11.2 secs Computing kpt #: 109 total cpu time spent up to now is 11.3 secs Computing kpt #: 110 total cpu time spent up to now is 11.4 secs Computing kpt #: 111 total cpu time spent up to now is 11.5 secs Computing kpt #: 112 total cpu time spent up to now is 11.6 secs Computing kpt #: 113 total cpu time spent up to now is 11.7 secs Computing kpt #: 114 total cpu time spent up to now is 11.8 secs Computing kpt #: 115 total cpu time spent up to now is 11.9 secs Computing kpt #: 116 total cpu time spent up to now is 12.0 secs Computing kpt #: 117 total cpu time spent up to now is 12.1 secs Computing kpt #: 118 total cpu time spent up to now is 12.2 secs Computing kpt #: 119 total cpu time spent up to now is 12.3 secs Computing kpt #: 120 total cpu time spent up to now is 12.4 secs Computing kpt #: 121 total cpu time spent up to now is 12.5 secs Computing kpt #: 122 total cpu time spent up to now is 12.6 secs Computing kpt #: 123 total cpu time spent up to now is 12.6 secs Computing kpt #: 124 total cpu time spent up to now is 12.7 secs Computing kpt #: 125 total cpu time spent up to now is 12.8 secs Computing kpt #: 126 total cpu time spent up to now is 12.9 secs Computing kpt #: 127 total cpu time spent up to now is 13.0 secs Computing kpt #: 128 total cpu time spent up to now is 13.1 secs Computing kpt #: 129 total cpu time spent up to now is 13.2 secs Computing kpt #: 130 total cpu time spent up to now is 13.3 secs Computing kpt #: 131 total cpu time spent up to now is 13.3 secs Computing kpt #: 132 total cpu time spent up to now is 13.4 secs Computing kpt #: 133 total cpu time spent up to now is 13.5 secs Computing kpt #: 134 total cpu time spent up to now is 13.6 secs Computing kpt #: 135 total cpu time spent up to now is 13.7 secs Computing kpt #: 136 total cpu time spent up to now is 13.7 secs Computing kpt #: 137 total cpu time spent up to now is 13.8 secs Computing kpt #: 138 total cpu time spent up to now is 13.9 secs Computing kpt #: 139 total cpu time spent up to now is 14.0 secs Computing kpt #: 140 total cpu time spent up to now is 14.1 secs Computing kpt #: 141 total cpu time spent up to now is 14.2 secs Computing kpt #: 142 total cpu time spent up to now is 14.3 secs Computing kpt #: 143 total cpu time spent up to now is 14.3 secs Computing kpt #: 144 total cpu time spent up to now is 14.4 secs Computing kpt #: 145 total cpu time spent up to now is 14.5 secs Computing kpt #: 146 total cpu time spent up to now is 14.6 secs Computing kpt #: 147 total cpu time spent up to now is 14.7 secs Computing kpt #: 148 total cpu time spent up to now is 14.8 secs Computing kpt #: 149 total cpu time spent up to now is 14.9 secs Computing kpt #: 150 total cpu time spent up to now is 15.0 secs Computing kpt #: 151 total cpu time spent up to now is 15.0 secs Computing kpt #: 152 total cpu time spent up to now is 15.1 secs Computing kpt #: 153 total cpu time spent up to now is 15.2 secs Computing kpt #: 154 total cpu time spent up to now is 15.3 secs Computing kpt #: 155 total cpu time spent up to now is 15.4 secs Computing kpt #: 156 total cpu time spent up to now is 15.5 secs Computing kpt #: 157 total cpu time spent up to now is 15.5 secs Computing kpt #: 158 total cpu time spent up to now is 15.6 secs Computing kpt #: 159 total cpu time spent up to now is 15.7 secs Computing kpt #: 160 total cpu time spent up to now is 15.7 secs Computing kpt #: 161 total cpu time spent up to now is 15.8 secs Computing kpt #: 162 total cpu time spent up to now is 15.9 secs Computing kpt #: 163 total cpu time spent up to now is 15.9 secs Computing kpt #: 164 total cpu time spent up to now is 16.0 secs Computing kpt #: 165 total cpu time spent up to now is 16.1 secs Computing kpt #: 166 total cpu time spent up to now is 16.2 secs Computing kpt #: 167 total cpu time spent up to now is 16.2 secs Computing kpt #: 168 total cpu time spent up to now is 16.3 secs Computing kpt #: 169 total cpu time spent up to now is 16.4 secs Computing kpt #: 170 total cpu time spent up to now is 16.4 secs Computing kpt #: 171 total cpu time spent up to now is 16.5 secs Computing kpt #: 172 total cpu time spent up to now is 16.6 secs Computing kpt #: 173 total cpu time spent up to now is 16.6 secs Computing kpt #: 174 total cpu time spent up to now is 16.7 secs Computing kpt #: 175 total cpu time spent up to now is 16.8 secs Computing kpt #: 176 total cpu time spent up to now is 16.8 secs Computing kpt #: 177 total cpu time spent up to now is 16.9 secs Computing kpt #: 178 total cpu time spent up to now is 17.0 secs Computing kpt #: 179 total cpu time spent up to now is 17.0 secs Computing kpt #: 180 total cpu time spent up to now is 17.1 secs Computing kpt #: 181 total cpu time spent up to now is 17.2 secs Computing kpt #: 182 total cpu time spent up to now is 17.2 secs Computing kpt #: 183 total cpu time spent up to now is 17.3 secs Computing kpt #: 184 total cpu time spent up to now is 17.4 secs Computing kpt #: 185 total cpu time spent up to now is 17.5 secs Computing kpt #: 186 total cpu time spent up to now is 17.5 secs Computing kpt #: 187 total cpu time spent up to now is 17.6 secs Computing kpt #: 188 total cpu time spent up to now is 17.7 secs Computing kpt #: 189 total cpu time spent up to now is 17.8 secs Computing kpt #: 190 total cpu time spent up to now is 17.8 secs Computing kpt #: 191 total cpu time spent up to now is 17.9 secs Computing kpt #: 192 total cpu time spent up to now is 18.0 secs Computing kpt #: 193 total cpu time spent up to now is 18.1 secs Computing kpt #: 194 total cpu time spent up to now is 18.2 secs Computing kpt #: 195 total cpu time spent up to now is 18.3 secs Computing kpt #: 196 total cpu time spent up to now is 18.4 secs Computing kpt #: 197 total cpu time spent up to now is 18.4 secs Computing kpt #: 198 total cpu time spent up to now is 18.5 secs Computing kpt #: 199 total cpu time spent up to now is 18.6 secs Computing kpt #: 200 total cpu time spent up to now is 18.7 secs Computing kpt #: 201 total cpu time spent up to now is 18.8 secs Computing kpt #: 202 total cpu time spent up to now is 18.8 secs Computing kpt #: 203 total cpu time spent up to now is 18.9 secs Computing kpt #: 204 total cpu time spent up to now is 19.0 secs Computing kpt #: 205 total cpu time spent up to now is 19.1 secs Computing kpt #: 206 total cpu time spent up to now is 19.2 secs Computing kpt #: 207 total cpu time spent up to now is 19.3 secs Computing kpt #: 208 total cpu time spent up to now is 19.3 secs Computing kpt #: 209 total cpu time spent up to now is 19.4 secs Computing kpt #: 210 total cpu time spent up to now is 19.5 secs Computing kpt #: 211 total cpu time spent up to now is 19.6 secs Computing kpt #: 212 total cpu time spent up to now is 19.7 secs Computing kpt #: 213 total cpu time spent up to now is 19.8 secs Computing kpt #: 214 total cpu time spent up to now is 19.8 secs Computing kpt #: 215 total cpu time spent up to now is 19.9 secs Computing kpt #: 216 total cpu time spent up to now is 20.0 secs Computing kpt #: 217 total cpu time spent up to now is 20.1 secs Computing kpt #: 218 total cpu time spent up to now is 20.2 secs Computing kpt #: 219 total cpu time spent up to now is 20.3 secs Computing kpt #: 220 total cpu time spent up to now is 20.3 secs Computing kpt #: 221 total cpu time spent up to now is 20.4 secs Computing kpt #: 222 total cpu time spent up to now is 20.5 secs Computing kpt #: 223 total cpu time spent up to now is 20.6 secs Computing kpt #: 224 total cpu time spent up to now is 20.6 secs Computing kpt #: 225 total cpu time spent up to now is 20.7 secs Computing kpt #: 226 total cpu time spent up to now is 20.8 secs Computing kpt #: 227 total cpu time spent up to now is 20.9 secs Computing kpt #: 228 total cpu time spent up to now is 21.0 secs Computing kpt #: 229 total cpu time spent up to now is 21.0 secs Computing kpt #: 230 total cpu time spent up to now is 21.1 secs Computing kpt #: 231 total cpu time spent up to now is 21.2 secs Computing kpt #: 232 total cpu time spent up to now is 21.3 secs Computing kpt #: 233 total cpu time spent up to now is 21.4 secs Computing kpt #: 234 total cpu time spent up to now is 21.4 secs Computing kpt #: 235 total cpu time spent up to now is 21.5 secs Computing kpt #: 236 total cpu time spent up to now is 21.6 secs Computing kpt #: 237 total cpu time spent up to now is 21.7 secs Computing kpt #: 238 total cpu time spent up to now is 21.8 secs Computing kpt #: 239 total cpu time spent up to now is 21.8 secs Computing kpt #: 240 total cpu time spent up to now is 21.9 secs Computing kpt #: 241 total cpu time spent up to now is 22.0 secs Computing kpt #: 242 total cpu time spent up to now is 22.1 secs Computing kpt #: 243 total cpu time spent up to now is 22.1 secs Computing kpt #: 244 total cpu time spent up to now is 22.2 secs Computing kpt #: 245 total cpu time spent up to now is 22.3 secs Computing kpt #: 246 total cpu time spent up to now is 22.4 secs Computing kpt #: 247 total cpu time spent up to now is 22.5 secs Computing kpt #: 248 total cpu time spent up to now is 22.5 secs Computing kpt #: 249 total cpu time spent up to now is 22.6 secs Computing kpt #: 250 total cpu time spent up to now is 22.7 secs Computing kpt #: 251 total cpu time spent up to now is 22.8 secs Computing kpt #: 252 total cpu time spent up to now is 22.9 secs Computing kpt #: 253 total cpu time spent up to now is 23.0 secs Computing kpt #: 254 total cpu time spent up to now is 23.1 secs Computing kpt #: 255 total cpu time spent up to now is 23.1 secs Computing kpt #: 256 total cpu time spent up to now is 23.2 secs Computing kpt #: 257 total cpu time spent up to now is 23.3 secs Computing kpt #: 258 total cpu time spent up to now is 23.4 secs Computing kpt #: 259 total cpu time spent up to now is 23.5 secs Computing kpt #: 260 total cpu time spent up to now is 23.6 secs Computing kpt #: 261 total cpu time spent up to now is 23.6 secs Computing kpt #: 262 total cpu time spent up to now is 23.7 secs Computing kpt #: 263 total cpu time spent up to now is 23.8 secs Computing kpt #: 264 total cpu time spent up to now is 23.9 secs Computing kpt #: 265 total cpu time spent up to now is 24.0 secs Computing kpt #: 266 total cpu time spent up to now is 24.1 secs Computing kpt #: 267 total cpu time spent up to now is 24.2 secs Computing kpt #: 268 total cpu time spent up to now is 24.2 secs Computing kpt #: 269 total cpu time spent up to now is 24.3 secs Computing kpt #: 270 total cpu time spent up to now is 24.4 secs Computing kpt #: 271 total cpu time spent up to now is 24.5 secs Computing kpt #: 272 total cpu time spent up to now is 24.6 secs Computing kpt #: 273 total cpu time spent up to now is 24.7 secs Computing kpt #: 274 total cpu time spent up to now is 24.8 secs Computing kpt #: 275 total cpu time spent up to now is 24.8 secs Computing kpt #: 276 total cpu time spent up to now is 24.9 secs Computing kpt #: 277 total cpu time spent up to now is 25.0 secs Computing kpt #: 278 total cpu time spent up to now is 25.1 secs Computing kpt #: 279 total cpu time spent up to now is 25.2 secs Computing kpt #: 280 total cpu time spent up to now is 25.3 secs Computing kpt #: 281 total cpu time spent up to now is 25.4 secs Computing kpt #: 282 total cpu time spent up to now is 25.4 secs Computing kpt #: 283 total cpu time spent up to now is 25.5 secs Computing kpt #: 284 total cpu time spent up to now is 25.6 secs Computing kpt #: 285 total cpu time spent up to now is 25.7 secs Computing kpt #: 286 total cpu time spent up to now is 25.8 secs Computing kpt #: 287 total cpu time spent up to now is 25.9 secs Computing kpt #: 288 total cpu time spent up to now is 26.0 secs Computing kpt #: 289 total cpu time spent up to now is 26.0 secs Computing kpt #: 290 total cpu time spent up to now is 26.1 secs Computing kpt #: 291 total cpu time spent up to now is 26.2 secs Computing kpt #: 292 total cpu time spent up to now is 26.3 secs Computing kpt #: 293 total cpu time spent up to now is 26.4 secs Computing kpt #: 294 total cpu time spent up to now is 26.5 secs Computing kpt #: 295 total cpu time spent up to now is 26.6 secs Computing kpt #: 296 total cpu time spent up to now is 26.6 secs Computing kpt #: 297 total cpu time spent up to now is 26.7 secs Computing kpt #: 298 total cpu time spent up to now is 26.8 secs Computing kpt #: 299 total cpu time spent up to now is 26.9 secs Computing kpt #: 300 total cpu time spent up to now is 27.0 secs Computing kpt #: 301 total cpu time spent up to now is 27.1 secs Computing kpt #: 302 total cpu time spent up to now is 27.2 secs Computing kpt #: 303 total cpu time spent up to now is 27.3 secs Computing kpt #: 304 total cpu time spent up to now is 27.4 secs Computing kpt #: 305 total cpu time spent up to now is 27.5 secs Computing kpt #: 306 total cpu time spent up to now is 27.6 secs Computing kpt #: 307 total cpu time spent up to now is 27.6 secs Computing kpt #: 308 total cpu time spent up to now is 27.7 secs Computing kpt #: 309 total cpu time spent up to now is 27.8 secs Computing kpt #: 310 total cpu time spent up to now is 27.9 secs Computing kpt #: 311 total cpu time spent up to now is 28.0 secs Computing kpt #: 312 total cpu time spent up to now is 28.1 secs Computing kpt #: 313 total cpu time spent up to now is 28.2 secs Computing kpt #: 314 total cpu time spent up to now is 28.3 secs Computing kpt #: 315 total cpu time spent up to now is 28.4 secs Computing kpt #: 316 total cpu time spent up to now is 28.5 secs Computing kpt #: 317 total cpu time spent up to now is 28.6 secs Computing kpt #: 318 total cpu time spent up to now is 28.7 secs Computing kpt #: 319 total cpu time spent up to now is 28.8 secs Computing kpt #: 320 total cpu time spent up to now is 28.8 secs Computing kpt #: 321 total cpu time spent up to now is 28.9 secs Computing kpt #: 322 total cpu time spent up to now is 29.0 secs Computing kpt #: 323 total cpu time spent up to now is 29.1 secs Computing kpt #: 324 total cpu time spent up to now is 29.2 secs Computing kpt #: 325 total cpu time spent up to now is 29.3 secs Computing kpt #: 326 total cpu time spent up to now is 29.4 secs Computing kpt #: 327 total cpu time spent up to now is 29.5 secs Computing kpt #: 328 total cpu time spent up to now is 29.6 secs Computing kpt #: 329 total cpu time spent up to now is 29.7 secs Computing kpt #: 330 total cpu time spent up to now is 29.8 secs Computing kpt #: 331 total cpu time spent up to now is 29.9 secs Computing kpt #: 332 total cpu time spent up to now is 30.0 secs Computing kpt #: 333 total cpu time spent up to now is 30.1 secs Computing kpt #: 334 total cpu time spent up to now is 30.2 secs Computing kpt #: 335 total cpu time spent up to now is 30.3 secs Computing kpt #: 336 total cpu time spent up to now is 30.4 secs Computing kpt #: 337 total cpu time spent up to now is 30.5 secs Computing kpt #: 338 total cpu time spent up to now is 30.6 secs Computing kpt #: 339 total cpu time spent up to now is 30.7 secs Computing kpt #: 340 total cpu time spent up to now is 30.8 secs Computing kpt #: 341 total cpu time spent up to now is 30.8 secs Computing kpt #: 342 total cpu time spent up to now is 30.9 secs Computing kpt #: 343 total cpu time spent up to now is 31.0 secs Computing kpt #: 344 total cpu time spent up to now is 31.1 secs Computing kpt #: 345 total cpu time spent up to now is 31.2 secs Computing kpt #: 346 total cpu time spent up to now is 31.3 secs Computing kpt #: 347 total cpu time spent up to now is 31.4 secs Computing kpt #: 348 total cpu time spent up to now is 31.5 secs Computing kpt #: 349 total cpu time spent up to now is 31.5 secs Computing kpt #: 350 total cpu time spent up to now is 31.6 secs Computing kpt #: 351 total cpu time spent up to now is 31.7 secs Computing kpt #: 352 total cpu time spent up to now is 31.8 secs Computing kpt #: 353 total cpu time spent up to now is 31.9 secs Computing kpt #: 354 total cpu time spent up to now is 32.0 secs Computing kpt #: 355 total cpu time spent up to now is 32.1 secs Computing kpt #: 356 total cpu time spent up to now is 32.2 secs Computing kpt #: 357 total cpu time spent up to now is 32.2 secs Computing kpt #: 358 total cpu time spent up to now is 32.3 secs Computing kpt #: 359 total cpu time spent up to now is 32.4 secs Computing kpt #: 360 total cpu time spent up to now is 32.5 secs Computing kpt #: 361 total cpu time spent up to now is 32.6 secs Computing kpt #: 362 total cpu time spent up to now is 32.7 secs Computing kpt #: 363 total cpu time spent up to now is 32.8 secs Computing kpt #: 364 total cpu time spent up to now is 32.9 secs Computing kpt #: 365 total cpu time spent up to now is 32.9 secs Computing kpt #: 366 total cpu time spent up to now is 33.0 secs Computing kpt #: 367 total cpu time spent up to now is 33.1 secs Computing kpt #: 368 total cpu time spent up to now is 33.2 secs Computing kpt #: 369 total cpu time spent up to now is 33.3 secs Computing kpt #: 370 total cpu time spent up to now is 33.3 secs Computing kpt #: 371 total cpu time spent up to now is 33.4 secs Computing kpt #: 372 total cpu time spent up to now is 33.5 secs Computing kpt #: 373 total cpu time spent up to now is 33.6 secs Computing kpt #: 374 total cpu time spent up to now is 33.7 secs Computing kpt #: 375 total cpu time spent up to now is 33.8 secs ethr = 6.25E-08, avg # of iterations = 11.3 total cpu time spent up to now is 33.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -95.6892 -95.6892 -46.9587 -46.9587 -18.9983 -18.9983 -18.8201 -18.8201 -18.8201 -18.8201 -5.1183 -5.1183 4.2738 4.2738 4.2738 4.2738 8.2857 8.2857 8.2919 8.2919 8.2919 8.2919 15.5126 15.5126 k = 0.0000 0.0102-0.0000 ( 2945 PWs) bands (ev): -95.6892 -95.6892 -46.9586 -46.9586 -18.9984 -18.9984 -18.8202 -18.8202 -18.8201 -18.8201 -5.1171 -5.1171 4.2639 4.2639 4.2744 4.2744 8.2879 8.2879 8.2927 8.2927 8.3011 8.3011 15.5141 15.5141 k = 0.0000 0.0204-0.0000 ( 2929 PWs) bands (ev): -95.6892 -95.6892 -46.9586 -46.9586 -18.9984 -18.9984 -18.8203 -18.8203 -18.8200 -18.8200 -5.1133 -5.1133 4.2348 4.2348 4.2764 4.2764 8.2908 8.2908 8.2951 8.2951 8.3320 8.3320 15.5187 15.5187 k = 0.0000 0.0306-0.0000 ( 2929 PWs) bands (ev): -95.6892 -95.6892 -46.9586 -46.9586 -18.9986 -18.9986 -18.8206 -18.8206 -18.8200 -18.8200 -5.1071 -5.1071 4.1871 4.1871 4.2796 4.2796 8.2950 8.2950 8.2992 8.2992 8.3832 8.3832 15.5263 15.5263 k = 0.0000 0.0408-0.0000 ( 2921 PWs) bands (ev): -95.6892 -95.6892 -46.9586 -46.9586 -18.9987 -18.9987 -18.8211 -18.8211 -18.8199 -18.8199 -5.0984 -5.0984 4.1225 4.1225 4.2841 4.2841 8.3007 8.3007 8.3048 8.3048 8.4530 8.4530 15.5370 15.5370 k = 0.0000 0.0510-0.0000 ( 2921 PWs) bands (ev): -95.6892 -95.6892 -46.9585 -46.9585 -18.9990 -18.9990 -18.8217 -18.8217 -18.8198 -18.8198 -5.0871 -5.0871 4.0424 4.0424 4.2898 4.2898 8.3080 8.3080 8.3121 8.3121 8.5395 8.5395 15.5506 15.5506 k = 0.0000 0.0612-0.0000 ( 2921 PWs) bands (ev): -95.6892 -95.6892 -46.9585 -46.9585 -18.9993 -18.9993 -18.8224 -18.8224 -18.8197 -18.8197 -5.0734 -5.0734 3.9489 3.9489 4.2968 4.2968 8.3169 8.3169 8.3209 8.3209 8.6408 8.6408 15.5673 15.5673 k = 0.0000 0.0714-0.0000 ( 2921 PWs) bands (ev): -95.6892 -95.6892 -46.9584 -46.9584 -18.9996 -18.9996 -18.8232 -18.8232 -18.8196 -18.8196 -5.0572 -5.0572 3.8437 3.8437 4.3050 4.3050 8.3273 8.3273 8.3313 8.3313 8.7550 8.7550 15.5869 15.5869 k = 0.0000 0.0816-0.0000 ( 2913 PWs) bands (ev): -95.6892 -95.6892 -46.9584 -46.9584 -19.0000 -19.0000 -18.8241 -18.8241 -18.8194 -18.8194 -5.0386 -5.0386 3.7286 3.7286 4.3145 4.3145 8.3393 8.3393 8.3433 8.3433 8.8803 8.8803 15.6096 15.6096 k = 0.0000 0.0918-0.0000 ( 2913 PWs) bands (ev): -95.6892 -95.6892 -46.9583 -46.9583 -19.0005 -19.0005 -18.8251 -18.8251 -18.8193 -18.8193 -5.0174 -5.0174 3.6052 3.6052 4.3251 4.3251 8.3528 8.3528 8.3568 8.3568 9.0150 9.0150 15.6352 15.6352 k = 0.0000 0.1020-0.0000 ( 2905 PWs) bands (ev): -95.6892 -95.6892 -46.9582 -46.9582 -19.0010 -19.0010 -18.8262 -18.8262 -18.8191 -18.8191 -4.9939 -4.9939 3.4748 3.4748 4.3369 4.3369 8.3678 8.3678 8.3718 8.3718 9.1575 9.1575 15.6638 15.6638 k = 0.0000 0.1122-0.0000 ( 2905 PWs) bands (ev): -95.6892 -95.6892 -46.9581 -46.9581 -19.0016 -19.0016 -18.8274 -18.8274 -18.8189 -18.8189 -4.9678 -4.9678 3.3387 3.3387 4.3498 4.3498 8.3843 8.3843 8.3882 8.3882 9.3064 9.3064 15.6952 15.6952 k = 0.0000 0.1224-0.0000 ( 2901 PWs) bands (ev): -95.6892 -95.6892 -46.9580 -46.9580 -19.0023 -19.0023 -18.8287 -18.8287 -18.8187 -18.8187 -4.9394 -4.9394 3.1980 3.1980 4.3637 4.3637 8.4023 8.4023 8.4061 8.4061 9.4607 9.4607 15.7294 15.7294 k = 0.0000 0.1327-0.0000 ( 2901 PWs) bands (ev): -95.6892 -95.6892 -46.9579 -46.9579 -19.0030 -19.0030 -18.8301 -18.8301 -18.8185 -18.8185 -4.9085 -4.9085 3.0536 3.0536 4.3788 4.3788 8.4216 8.4216 8.4254 8.4254 9.6191 9.6191 15.7664 15.7664 k = 0.0000 0.1429-0.0000 ( 2901 PWs) bands (ev): -95.6892 -95.6892 -46.9578 -46.9578 -19.0038 -19.0038 -18.8315 -18.8315 -18.8183 -18.8183 -4.8752 -4.8752 2.9062 2.9062 4.3948 4.3948 8.4423 8.4423 8.4461 8.4461 9.7808 9.7808 15.8059 15.8059 k = 0.0000 0.1531-0.0000 ( 2893 PWs) bands (ev): -95.6892 -95.6892 -46.9577 -46.9577 -19.0046 -19.0046 -18.8330 -18.8330 -18.8180 -18.8180 -4.8395 -4.8395 2.7566 2.7566 4.4118 4.4118 8.4644 8.4644 8.4680 8.4680 9.9448 9.9448 15.8479 15.8479 k = 0.0000 0.1633-0.0000 ( 2894 PWs) bands (ev): -95.6892 -95.6892 -46.9576 -46.9576 -19.0055 -19.0055 -18.8345 -18.8345 -18.8178 -18.8178 -4.8014 -4.8014 2.6052 2.6052 4.4297 4.4297 8.4877 8.4877 8.4913 8.4913 10.1105 10.1105 15.8921 15.8921 k = 0.0000 0.1735-0.0000 ( 2894 PWs) bands (ev): -95.6892 -95.6892 -46.9574 -46.9574 -19.0065 -19.0065 -18.8361 -18.8361 -18.8175 -18.8175 -4.7610 -4.7610 2.4526 2.4526 4.4484 4.4484 8.5122 8.5122 8.5157 8.5157 10.2771 10.2771 15.9382 15.9382 k = 0.0000 0.1837-0.0000 ( 2894 PWs) bands (ev): -95.6892 -95.6892 -46.9573 -46.9573 -19.0075 -19.0075 -18.8377 -18.8377 -18.8173 -18.8173 -4.7182 -4.7182 2.2992 2.2992 4.4679 4.4679 8.5378 8.5378 8.5413 8.5413 10.4440 10.4440 15.9859 15.9859 k = 0.0000 0.1939-0.0000 ( 2886 PWs) bands (ev): -95.6892 -95.6892 -46.9572 -46.9572 -19.0086 -19.0086 -18.8392 -18.8392 -18.8170 -18.8170 -4.6731 -4.6731 2.1453 2.1453 4.4882 4.4882 8.5646 8.5646 8.5680 8.5680 10.6106 10.6106 16.0346 16.0346 k = 0.0000 0.2041-0.0000 ( 2886 PWs) bands (ev): -95.6892 -95.6892 -46.9570 -46.9570 -19.0097 -19.0097 -18.8408 -18.8408 -18.8167 -18.8167 -4.6257 -4.6257 1.9913 1.9913 4.5091 4.5091 8.5924 8.5924 8.5957 8.5957 10.7764 10.7764 16.0840 16.0840 k = 0.0000 0.2143-0.0000 ( 2890 PWs) bands (ev): -95.6892 -95.6892 -46.9569 -46.9569 -19.0109 -19.0109 -18.8425 -18.8425 -18.8164 -18.8164 -4.5760 -4.5760 1.8374 1.8374 4.5306 4.5306 8.6211 8.6211 8.6243 8.6243 10.9408 10.9408 16.1332 16.1332 k = 0.0000 0.2245-0.0000 ( 2886 PWs) bands (ev): -95.6892 -95.6892 -46.9567 -46.9567 -19.0122 -19.0122 -18.8440 -18.8440 -18.8161 -18.8161 -4.5241 -4.5241 1.6839 1.6839 4.5526 4.5526 8.6506 8.6506 8.6538 8.6538 11.1034 11.1034 16.1814 16.1814 k = 0.0000 0.2347-0.0000 ( 2886 PWs) bands (ev): -95.6892 -95.6892 -46.9566 -46.9566 -19.0135 -19.0135 -18.8456 -18.8456 -18.8158 -18.8158 -4.4699 -4.4699 1.5309 1.5309 4.5751 4.5751 8.6810 8.6810 8.6841 8.6841 11.2638 11.2638 16.2278 16.2278 k = 0.0000 0.2449-0.0000 ( 2902 PWs) bands (ev): -95.6892 -95.6892 -46.9564 -46.9564 -19.0148 -19.0148 -18.8472 -18.8472 -18.8156 -18.8156 -4.4136 -4.4136 1.3787 1.3787 4.5979 4.5979 8.7120 8.7120 8.7150 8.7150 11.4215 11.4215 16.2711 16.2711 k = 0.0000 0.2551-0.0000 ( 2902 PWs) bands (ev): -95.6892 -95.6892 -46.9563 -46.9563 -19.0162 -19.0162 -18.8487 -18.8487 -18.8153 -18.8153 -4.3551 -4.3551 1.2274 1.2274 4.6210 4.6210 8.7436 8.7436 8.7465 8.7465 11.5762 11.5762 16.3102 16.3102 k = 0.0000 0.2653-0.0000 ( 2894 PWs) bands (ev): -95.6892 -95.6892 -46.9562 -46.9562 -19.0176 -19.0176 -18.8502 -18.8502 -18.8150 -18.8150 -4.2945 -4.2945 1.0773 1.0773 4.6443 4.6443 8.7756 8.7756 8.7784 8.7784 11.7275 11.7275 16.3439 16.3439 k = 0.0000 0.2755-0.0000 ( 2890 PWs) bands (ev): -95.6892 -95.6892 -46.9560 -46.9560 -19.0190 -19.0190 -18.8516 -18.8516 -18.8147 -18.8147 -4.2318 -4.2318 0.9284 0.9284 4.6676 4.6676 8.8080 8.8080 8.8107 8.8107 11.8751 11.8751 16.3710 16.3710 k = 0.0000 0.2857-0.0000 ( 2890 PWs) bands (ev): -95.6892 -95.6892 -46.9559 -46.9559 -19.0205 -19.0205 -18.8530 -18.8530 -18.8144 -18.8144 -4.1671 -4.1671 0.7809 0.7809 4.6910 4.6910 8.8407 8.8407 8.8433 8.8433 12.0187 12.0187 16.3907 16.3907 k = 0.0000 0.2959-0.0000 ( 2878 PWs) bands (ev): -95.6891 -95.6891 -46.9557 -46.9557 -19.0219 -19.0219 -18.8543 -18.8543 -18.8141 -18.8141 -4.1004 -4.1004 0.6349 0.6349 4.7142 4.7142 8.8734 8.8734 8.8759 8.8759 12.1581 12.1581 16.2751 16.2751 k = 0.0000 0.3061-0.0000 ( 2878 PWs) bands (ev): -95.6891 -95.6891 -46.9556 -46.9556 -19.0233 -19.0233 -18.8555 -18.8555 -18.8138 -18.8138 -4.0319 -4.0319 0.4906 0.4906 4.7373 4.7373 8.9061 8.9061 8.9085 8.9085 12.2929 12.2929 16.1513 16.1513 k = 0.0000 0.3163-0.0000 ( 2866 PWs) bands (ev): -95.6891 -95.6891 -46.9555 -46.9555 -19.0247 -19.0247 -18.8567 -18.8567 -18.8135 -18.8135 -3.9615 -3.9615 0.3481 0.3481 4.7600 4.7600 8.9385 8.9385 8.9408 8.9408 12.4231 12.4231 16.0328 16.0328 k = 0.0000 0.3265-0.0000 ( 2862 PWs) bands (ev): -95.6891 -95.6891 -46.9553 -46.9553 -19.0262 -19.0262 -18.8578 -18.8578 -18.8132 -18.8132 -3.8894 -3.8894 0.2075 0.2075 4.7823 4.7823 8.9707 8.9707 8.9729 8.9729 12.5484 12.5484 15.9197 15.9197 k = 0.0000 0.3367-0.0000 ( 2862 PWs) bands (ev): -95.6891 -95.6891 -46.9552 -46.9552 -19.0276 -19.0276 -18.8589 -18.8589 -18.8130 -18.8130 -3.8157 -3.8157 0.0690 0.0690 4.8041 4.8041 9.0023 9.0023 9.0044 9.0044 12.6686 12.6686 15.8121 15.8121 k = 0.0000 0.3469-0.0000 ( 2862 PWs) bands (ev): -95.6891 -95.6891 -46.9551 -46.9551 -19.0290 -19.0290 -18.8599 -18.8599 -18.8128 -18.8128 -3.7405 -3.7405 -0.0672 -0.0672 4.8252 4.8252 9.0332 9.0332 9.0352 9.0352 12.7836 12.7836 15.7102 15.7102 k = 0.0000 0.3571-0.0000 ( 2870 PWs) bands (ev): -95.6891 -95.6891 -46.9550 -46.9550 -19.0304 -19.0304 -18.8609 -18.8609 -18.8125 -18.8125 -3.6639 -3.6639 -0.2010 -0.2010 4.8456 4.8456 9.0633 9.0633 9.0652 9.0652 12.8932 12.8932 15.6141 15.6141 k = 0.0000 0.3673-0.0000 ( 2870 PWs) bands (ev): -95.6891 -95.6891 -46.9548 -46.9548 -19.0317 -19.0317 -18.8618 -18.8618 -18.8123 -18.8123 -3.5862 -3.5862 -0.3321 -0.3321 4.8652 4.8652 9.0924 9.0924 9.0942 9.0942 12.9973 12.9973 15.5240 15.5240 k = 0.0000 0.3776-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9547 -46.9547 -19.0330 -19.0330 -18.8626 -18.8626 -18.8122 -18.8122 -3.5076 -3.5076 -0.4602 -0.4602 4.8838 4.8838 9.1203 9.1203 9.1220 9.1220 13.0956 13.0956 15.4400 15.4400 k = 0.0000 0.3878-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9546 -46.9546 -19.0341 -19.0341 -18.8634 -18.8634 -18.8120 -18.8120 -3.4283 -3.4283 -0.5850 -0.5850 4.9013 4.9013 9.1468 9.1468 9.1484 9.1484 13.1880 13.1880 15.3622 15.3622 k = 0.0000 0.3980-0.0000 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9546 -46.9546 -19.0353 -19.0353 -18.8641 -18.8641 -18.8118 -18.8118 -3.3489 -3.3489 -0.7062 -0.7062 4.9177 4.9177 9.1717 9.1717 9.1732 9.1732 13.2742 13.2742 15.2907 15.2907 k = 0.0000 0.4082-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9545 -46.9545 -19.0363 -19.0363 -18.8646 -18.8646 -18.8116 -18.8116 -3.2697 -3.2697 -0.8231 -0.8231 4.9329 4.9329 9.1949 9.1949 9.1964 9.1964 13.3540 13.3540 15.2257 15.2257 k = 0.0000 0.4184-0.0000 ( 2882 PWs) bands (ev): -95.6891 -95.6891 -46.9544 -46.9544 -19.0372 -19.0372 -18.8652 -18.8652 -18.8115 -18.8115 -3.1915 -3.1915 -0.9352 -0.9352 4.9467 4.9467 9.2162 9.2162 9.2176 9.2176 13.4270 13.4270 15.1672 15.1672 k = 0.0000 0.4286-0.0000 ( 2882 PWs) bands (ev): -95.6891 -95.6891 -46.9543 -46.9543 -19.0380 -19.0380 -18.8656 -18.8656 -18.8113 -18.8113 -3.1151 -3.1151 -1.0415 -1.0415 4.9591 4.9591 9.2355 9.2355 9.2368 9.2368 13.4929 13.4929 15.1154 15.1154 k = 0.0000 0.4388-0.0000 ( 2882 PWs) bands (ev): -95.6891 -95.6891 -46.9543 -46.9543 -19.0388 -19.0388 -18.8660 -18.8660 -18.8112 -18.8112 -3.0417 -3.0417 -1.1409 -1.1409 4.9700 4.9700 9.2525 9.2525 9.2537 9.2537 13.5512 13.5512 15.0702 15.0702 k = 0.0000 0.4490-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9542 -46.9542 -19.0395 -19.0395 -18.8664 -18.8664 -18.8111 -18.8111 -2.9728 -2.9728 -1.2317 -1.2317 4.9794 4.9794 9.2671 9.2671 9.2683 9.2683 13.6017 13.6017 15.0319 15.0319 k = 0.0000 0.4592-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9542 -46.9542 -19.0400 -19.0400 -18.8667 -18.8667 -18.8110 -18.8110 -2.9104 -2.9104 -1.3121 -1.3121 4.9871 4.9871 9.2793 9.2793 9.2804 9.2804 13.6437 13.6437 15.0005 15.0005 k = 0.0000 0.4694-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0404 -19.0404 -18.8669 -18.8669 -18.8110 -18.8110 -2.8571 -2.8571 -1.3794 -1.3794 4.9932 4.9932 9.2889 9.2889 9.2900 9.2900 13.6770 13.6770 14.9760 14.9760 k = 0.0000 0.4796-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0407 -19.0407 -18.8671 -18.8671 -18.8109 -18.8109 -2.8158 -2.8158 -1.4307 -1.4307 4.9976 4.9976 9.2958 9.2958 9.2968 9.2968 13.7011 13.7011 14.9584 14.9584 k = 0.0000 0.4898-0.0000 ( 2886 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0409 -19.0409 -18.8671 -18.8671 -18.8109 -18.8109 -2.7894 -2.7894 -1.4631 -1.4631 5.0002 5.0002 9.2999 9.2999 9.3010 9.3010 13.7157 13.7157 14.9479 14.9479 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0409 -19.0409 -18.8671 -18.8671 -18.8108 -18.8108 -2.7803 -2.7803 -1.4742 -1.4742 5.0011 5.0011 9.3013 9.3013 9.3024 9.3024 13.7206 13.7206 14.9444 14.9444 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0409 -19.0409 -18.8671 -18.8671 -18.8108 -18.8108 -2.7803 -2.7803 -1.4742 -1.4742 5.0011 5.0011 9.3013 9.3013 9.3024 9.3024 13.7206 13.7206 14.9444 14.9444 k = 0.0102 0.5000-0.0000 ( 2884 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0409 -19.0409 -18.8672 -18.8672 -18.8109 -18.8109 -2.7793 -2.7793 -1.4732 -1.4732 4.9940 4.9940 9.3028 9.3028 9.3084 9.3084 13.7085 13.7085 14.9173 14.9173 k = 0.0204 0.5000-0.0000 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0409 -19.0409 -18.8673 -18.8673 -18.8110 -18.8110 -2.7763 -2.7763 -1.4705 -1.4705 4.9729 4.9729 9.3059 9.3059 9.3278 9.3278 13.6715 13.6715 14.8495 14.8495 k = 0.0306 0.5000-0.0000 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0410 -19.0410 -18.8674 -18.8674 -18.8112 -18.8112 -2.7714 -2.7714 -1.4658 -1.4658 4.9383 4.9383 9.3109 9.3109 9.3595 9.3595 13.6079 13.6079 14.7665 14.7665 k = 0.0408 0.5000-0.0000 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9540 -46.9540 -19.0410 -19.0410 -18.8675 -18.8675 -18.8115 -18.8115 -2.7644 -2.7644 -1.4594 -1.4594 4.8907 4.8907 9.3180 9.3180 9.4031 9.4031 13.5167 13.5167 14.6879 14.6879 k = 0.0510 0.5000-0.0000 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9540 -46.9540 -19.0410 -19.0410 -18.8677 -18.8677 -18.8119 -18.8119 -2.7554 -2.7554 -1.4511 -1.4511 4.8312 4.8312 9.3270 9.3270 9.4574 9.4574 13.3988 13.3988 14.6235 14.6235 k = 0.0612 0.5000-0.0000 ( 2884 PWs) bands (ev): -95.6891 -95.6891 -46.9539 -46.9539 -19.0410 -19.0410 -18.8679 -18.8679 -18.8123 -18.8123 -2.7445 -2.7445 -1.4410 -1.4410 4.7607 4.7607 9.3380 9.3380 9.5214 9.5214 13.2577 13.2577 14.5761 14.5761 k = 0.0714 0.5000-0.0000 ( 2884 PWs) bands (ev): -95.6891 -95.6891 -46.9539 -46.9539 -19.0410 -19.0410 -18.8681 -18.8681 -18.8128 -18.8128 -2.7315 -2.7315 -1.4291 -1.4291 4.6802 4.6802 9.3510 9.3510 9.5942 9.5942 13.0985 13.0985 14.5445 14.5445 k = 0.0816 0.5000-0.0000 ( 2886 PWs) bands (ev): -95.6891 -95.6891 -46.9538 -46.9538 -19.0411 -19.0411 -18.8685 -18.8685 -18.8134 -18.8134 -2.7166 -2.7166 -1.4155 -1.4155 4.5909 4.5909 9.3659 9.3659 9.6744 9.6744 12.9260 12.9260 14.5258 14.5258 k = 0.0918 0.5000-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9537 -46.9537 -19.0411 -19.0411 -18.8688 -18.8688 -18.8140 -18.8140 -2.6996 -2.6996 -1.4002 -1.4002 4.4938 4.4938 9.3827 9.3827 9.7611 9.7611 12.7444 12.7444 14.5173 14.5173 k = 0.1020 0.5000-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9537 -46.9537 -19.0412 -19.0412 -18.8692 -18.8692 -18.8146 -18.8146 -2.6807 -2.6807 -1.3832 -1.3832 4.3899 4.3899 9.4014 9.4014 9.8531 9.8531 12.5571 12.5571 14.5169 14.5169 k = 0.1122 0.5000-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9536 -46.9536 -19.0413 -19.0413 -18.8697 -18.8697 -18.8153 -18.8153 -2.6597 -2.6597 -1.3645 -1.3645 4.2801 4.2801 9.4220 9.4220 9.9495 9.9495 12.3663 12.3663 14.5228 14.5228 k = 0.1224 0.5000-0.0000 ( 2884 PWs) bands (ev): -95.6891 -95.6891 -46.9535 -46.9535 -19.0413 -19.0413 -18.8702 -18.8702 -18.8160 -18.8160 -2.6368 -2.6368 -1.3442 -1.3442 4.1653 4.1653 9.4444 9.4444 10.0495 10.0495 12.1739 12.1739 14.5338 14.5338 k = 0.1327 0.5000-0.0000 ( 2892 PWs) bands (ev): -95.6891 -95.6891 -46.9534 -46.9534 -19.0415 -19.0415 -18.8708 -18.8708 -18.8167 -18.8167 -2.6118 -2.6118 -1.3224 -1.3224 4.0462 4.0462 9.4686 9.4686 10.1521 10.1521 11.9810 11.9810 14.5490 14.5490 k = 0.1429 0.5000-0.0000 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9533 -46.9533 -19.0416 -19.0416 -18.8714 -18.8714 -18.8174 -18.8174 -2.5849 -2.5849 -1.2991 -1.2991 3.9236 3.9236 9.4946 9.4946 10.2568 10.2568 11.7886 11.7886 14.5678 14.5678 k = 0.1531 0.5000-0.0000 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9532 -46.9532 -19.0417 -19.0417 -18.8722 -18.8722 -18.8182 -18.8182 -2.5559 -2.5559 -1.2743 -1.2743 3.7980 3.7980 9.5222 9.5222 10.3629 10.3629 11.5975 11.5975 14.5896 14.5896 k = 0.1633 0.5000-0.0000 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9530 -46.9530 -19.0419 -19.0419 -18.8729 -18.8729 -18.8189 -18.8189 -2.5250 -2.5250 -1.2481 -1.2481 3.6699 3.6699 9.5515 9.5515 10.4698 10.4698 11.4081 11.4081 14.6140 14.6140 k = 0.1735 0.5000-0.0000 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9529 -46.9529 -19.0421 -19.0421 -18.8737 -18.8737 -18.8196 -18.8196 -2.4920 -2.4920 -1.2207 -1.2207 3.5400 3.5400 9.5823 9.5823 10.5770 10.5770 11.2211 11.2211 14.6408 14.6408 k = 0.1837 0.5000-0.0000 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9528 -46.9528 -19.0422 -19.0422 -18.8746 -18.8746 -18.8202 -18.8202 -2.4570 -2.4570 -1.1920 -1.1920 3.4084 3.4084 9.6147 9.6147 10.6843 10.6843 11.0366 11.0366 14.6696 14.6696 k = 0.1939 0.5000-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9527 -46.9527 -19.0425 -19.0425 -18.8755 -18.8755 -18.8208 -18.8208 -2.4200 -2.4200 -1.1622 -1.1622 3.2758 3.2758 9.6486 9.6486 10.7912 10.7912 10.8551 10.8551 14.7002 14.7002 k = 0.2041 0.5000-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9525 -46.9525 -19.0427 -19.0427 -18.8765 -18.8765 -18.8214 -18.8214 -2.3810 -2.3810 -1.1313 -1.1313 3.1423 3.1423 9.6838 9.6838 10.6768 10.6768 10.8975 10.8975 14.7325 14.7325 k = 0.2143 0.5000-0.0000 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9524 -46.9524 -19.0430 -19.0430 -18.8775 -18.8775 -18.8220 -18.8220 -2.3400 -2.3400 -1.0994 -1.0994 3.0083 3.0083 9.7203 9.7203 10.5019 10.5019 11.0029 11.0029 14.7662 14.7662 k = 0.2245 0.5000-0.0000 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9523 -46.9523 -19.0433 -19.0433 -18.8786 -18.8786 -18.8226 -18.8226 -2.2970 -2.2970 -1.0667 -1.0667 2.8740 2.8740 9.7579 9.7579 10.3307 10.3307 11.1073 11.1073 14.8012 14.8012 k = 0.2347 0.5000-0.0000 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9521 -46.9521 -19.0436 -19.0436 -18.8797 -18.8797 -18.8230 -18.8230 -2.2519 -2.2519 -1.0332 -1.0332 2.7397 2.7397 9.7967 9.7967 10.1633 10.1633 11.2105 11.2105 14.8373 14.8373 k = 0.2449 0.5000-0.0000 ( 2886 PWs) bands (ev): -95.6891 -95.6891 -46.9520 -46.9520 -19.0439 -19.0439 -18.8808 -18.8808 -18.8235 -18.8235 -2.2048 -2.2048 -0.9990 -0.9990 2.6056 2.6056 9.8365 9.8365 10.0001 10.0001 11.3124 11.3124 14.8743 14.8743 k = 0.2551 0.5000-0.0000 ( 2886 PWs) bands (ev): -95.6891 -95.6891 -46.9518 -46.9518 -19.0443 -19.0443 -18.8819 -18.8819 -18.8238 -18.8238 -2.1557 -2.1557 -0.9643 -0.9643 2.4718 2.4718 9.8410 9.8410 9.8771 9.8771 11.4128 11.4128 14.9120 14.9120 k = 0.2653 0.5000-0.0000 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9517 -46.9517 -19.0448 -19.0448 -18.8831 -18.8831 -18.8242 -18.8242 -2.1046 -2.1046 -0.9292 -0.9292 2.3385 2.3385 9.6864 9.6864 9.9185 9.9185 11.5118 11.5118 14.9503 14.9503 k = 0.2755 0.5000-0.0000 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9516 -46.9516 -19.0452 -19.0452 -18.8843 -18.8843 -18.8245 -18.8245 -2.0514 -2.0514 -0.8939 -0.8939 2.2059 2.2059 9.5364 9.5364 9.9605 9.9605 11.6092 11.6092 14.9890 14.9890 k = 0.2857 0.5000-0.0000 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9514 -46.9514 -19.0456 -19.0456 -18.8855 -18.8855 -18.8248 -18.8248 -1.9962 -1.9962 -0.8584 -0.8584 2.0741 2.0741 9.3913 9.3913 10.0029 10.0029 11.7050 11.7050 15.0279 15.0279 k = 0.2959 0.5000-0.0000 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9513 -46.9513 -19.0461 -19.0461 -18.8866 -18.8866 -18.8250 -18.8250 -1.9390 -1.9390 -0.8229 -0.8229 1.9432 1.9432 9.2510 9.2510 10.0456 10.0456 11.7991 11.7991 15.0669 15.0669 k = 0.3061 0.5000-0.0000 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9511 -46.9511 -19.0466 -19.0466 -18.8877 -18.8877 -18.8252 -18.8252 -1.8798 -1.8798 -0.7876 -0.7876 1.8134 1.8134 9.1160 9.1160 10.0884 10.0884 11.8916 11.8916 15.1058 15.1058 k = 0.3163 0.5000-0.0000 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9510 -46.9510 -19.0471 -19.0471 -18.8888 -18.8888 -18.8253 -18.8253 -1.8185 -1.8185 -0.7526 -0.7526 1.6846 1.6846 8.9863 8.9863 10.1312 10.1312 11.9823 11.9823 15.1443 15.1443 k = 0.3265 0.5000-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9509 -46.9509 -19.0476 -19.0476 -18.8899 -18.8899 -18.8255 -18.8255 -1.7552 -1.7552 -0.7181 -0.7181 1.5571 1.5571 8.8621 8.8621 10.1737 10.1737 12.0711 12.0711 15.1823 15.1823 k = 0.3367 0.5000-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9508 -46.9508 -19.0481 -19.0481 -18.8909 -18.8909 -18.8256 -18.8256 -1.6899 -1.6899 -0.6843 -0.6843 1.4308 1.4308 8.7436 8.7436 10.2157 10.2157 12.1579 12.1579 15.2196 15.2196 k = 0.3469 0.5000-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9506 -46.9506 -19.0487 -19.0487 -18.8919 -18.8919 -18.8257 -18.8257 -1.6226 -1.6226 -0.6513 -0.6513 1.3059 1.3059 8.6311 8.6311 10.2570 10.2570 12.2427 12.2427 15.2560 15.2560 k = 0.3571 0.5000-0.0000 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9505 -46.9505 -19.0492 -19.0492 -18.8929 -18.8929 -18.8257 -18.8257 -1.5532 -1.5532 -0.6193 -0.6193 1.1825 1.1825 8.5246 8.5246 10.2973 10.2973 12.3252 12.3252 15.2913 15.2913 k = 0.3673 0.5000-0.0000 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9504 -46.9504 -19.0497 -19.0497 -18.8938 -18.8938 -18.8258 -18.8258 -1.4818 -1.4818 -0.5885 -0.5885 1.0605 1.0605 8.4244 8.4244 10.3365 10.3365 12.4053 12.4053 15.3253 15.3253 k = 0.3776 0.5000-0.0000 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9503 -46.9503 -19.0502 -19.0502 -18.8946 -18.8946 -18.8258 -18.8258 -1.4084 -1.4084 -0.5591 -0.5591 0.9400 0.9400 8.3307 8.3307 10.3743 10.3743 12.4827 12.4827 15.3577 15.3577 k = 0.3878 0.5000-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9502 -46.9502 -19.0507 -19.0507 -18.8954 -18.8954 -18.8258 -18.8258 -1.3329 -1.3329 -0.5312 -0.5312 0.8212 0.8212 8.2437 8.2437 10.4103 10.4103 12.5570 12.5570 15.3885 15.3885 k = 0.3980 0.5000-0.0000 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9501 -46.9501 -19.0511 -19.0511 -18.8961 -18.8961 -18.8258 -18.8258 -1.2555 -1.2555 -0.5050 -0.5050 0.7039 0.7039 8.1635 8.1635 10.4444 10.4444 12.6280 12.6280 15.4173 15.4173 k = 0.4082 0.5000-0.0000 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9501 -46.9501 -19.0516 -19.0516 -18.8968 -18.8968 -18.8258 -18.8258 -1.1760 -1.1760 -0.4807 -0.4807 0.5884 0.5884 8.0903 8.0903 10.4763 10.4763 12.6952 12.6952 15.4441 15.4441 k = 0.4184 0.5000-0.0000 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9500 -46.9500 -19.0520 -19.0520 -18.8973 -18.8973 -18.8258 -18.8258 -1.0945 -1.0945 -0.4585 -0.4585 0.4745 0.4745 8.0243 8.0243 10.5057 10.5057 12.7580 12.7580 15.4685 15.4685 k = 0.4286 0.5000-0.0000 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9499 -46.9499 -19.0524 -19.0524 -18.8979 -18.8979 -18.8258 -18.8258 -1.0111 -1.0111 -0.4385 -0.4385 0.3624 0.3624 7.9656 7.9656 10.5323 10.5323 12.8158 12.8158 15.4906 15.4906 k = 0.4388 0.5000-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9499 -46.9499 -19.0527 -19.0527 -18.8983 -18.8983 -18.8258 -18.8258 -0.9256 -0.9256 -0.4208 -0.4208 0.2521 0.2521 7.9145 7.9145 10.5560 10.5560 12.8681 12.8681 15.5100 15.5100 k = 0.4490 0.5000-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9498 -46.9498 -19.0530 -19.0530 -18.8987 -18.8987 -18.8258 -18.8258 -0.8381 -0.8381 -0.4057 -0.4057 0.1436 0.1436 7.8710 7.8710 10.5764 10.5764 12.9141 12.9141 15.5267 15.5267 k = 0.4592 0.5000-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9498 -46.9498 -19.0532 -19.0532 -18.8990 -18.8990 -18.8257 -18.8257 -0.7487 -0.7487 -0.3931 -0.3931 0.0369 0.0369 7.8352 7.8352 10.5935 10.5935 12.9530 12.9530 15.5404 15.5404 k = 0.4694 0.5000-0.0000 ( 2886 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0534 -19.0534 -18.8992 -18.8992 -18.8257 -18.8257 -0.6573 -0.6573 -0.3832 -0.3832 -0.0680 -0.0680 7.8073 7.8073 10.6069 10.6069 12.9842 12.9842 15.5511 15.5511 k = 0.4796 0.5000-0.0000 ( 2870 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0535 -19.0535 -18.8994 -18.8994 -18.8257 -18.8257 -0.5639 -0.5639 -0.3761 -0.3761 -0.1710 -0.1710 7.7873 7.7873 10.6166 10.6166 13.0071 13.0071 15.5585 15.5585 k = 0.4898 0.5000-0.0000 ( 2864 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0535 -19.0535 -18.8994 -18.8994 -18.8257 -18.8257 -0.4686 -0.4686 -0.3718 -0.3718 -0.2721 -0.2721 7.7752 7.7752 10.6225 10.6225 13.0210 13.0210 15.5615 15.5615 k = 0.5000 0.5000-0.0000 ( 2864 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0536 -19.0536 -18.8995 -18.8995 -18.8257 -18.8257 -0.3722 -0.3722 -0.3720 -0.3720 -0.3687 -0.3687 7.7712 7.7712 10.6244 10.6244 13.0257 13.0257 15.5605 15.5605 k = 0.5000 0.5000-0.0000 ( 2864 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0536 -19.0536 -18.8995 -18.8995 -18.8257 -18.8257 -0.3722 -0.3722 -0.3720 -0.3720 -0.3687 -0.3687 7.7712 7.7712 10.6244 10.6244 13.0257 13.0257 15.5605 15.5605 k = 0.4928 0.4928-0.0000 ( 2864 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0535 -19.0535 -18.8994 -18.8994 -18.8257 -18.8257 -0.4703 -0.4703 -0.3690 -0.3690 -0.2730 -0.2730 7.7753 7.7753 10.6224 10.6224 13.0210 13.0210 15.5625 15.5625 k = 0.4855 0.4855-0.0000 ( 2864 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0534 -19.0534 -18.8993 -18.8993 -18.8257 -18.8257 -0.5701 -0.5701 -0.3652 -0.3652 -0.1756 -0.1756 7.7874 7.7874 10.6165 10.6165 13.0069 13.0069 15.5669 15.5669 k = 0.4783 0.4783-0.0000 ( 2882 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0534 -19.0534 -18.8992 -18.8992 -18.8257 -18.8257 -0.6705 -0.6705 -0.3588 -0.3588 -0.0791 -0.0791 7.8076 7.8076 10.6067 10.6067 12.9838 12.9838 15.5721 15.5721 k = 0.4710 0.4710-0.0000 ( 2892 PWs) bands (ev): -95.6891 -95.6891 -46.9498 -46.9498 -19.0532 -19.0532 -18.8990 -18.8990 -18.8258 -18.8258 -0.7715 -0.7715 -0.3498 -0.3498 0.0164 0.0164 7.8357 7.8357 10.5930 10.5930 12.9521 12.9521 15.5783 15.5783 k = 0.4638 0.4638-0.0000 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9498 -46.9498 -19.0530 -19.0530 -18.8987 -18.8987 -18.8258 -18.8258 -0.8730 -0.8730 -0.3383 -0.3383 0.1111 0.1111 7.8718 7.8718 10.5757 10.5757 12.9124 12.9124 15.5859 15.5859 k = 0.4565 0.4565-0.0000 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9499 -46.9499 -19.0527 -19.0527 -18.8983 -18.8983 -18.8258 -18.8258 -0.9750 -0.9750 -0.3242 -0.3242 0.2047 0.2047 7.9157 7.9157 10.5547 10.5547 12.8653 12.8653 15.5950 15.5950 k = 0.4493 0.4493-0.0000 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9499 -46.9499 -19.0523 -19.0523 -18.8979 -18.8979 -18.8258 -18.8258 -1.0773 -1.0773 -0.3076 -0.3076 0.2974 0.2974 7.9673 7.9673 10.5302 10.5302 12.8117 12.8117 15.6055 15.6055 k = 0.4420 0.4420-0.0000 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9500 -46.9500 -19.0519 -19.0519 -18.8973 -18.8973 -18.8258 -18.8258 -1.1798 -1.1798 -0.2884 -0.2884 0.3891 0.3891 8.0264 8.0264 10.5024 10.5024 12.7522 12.7522 15.6174 15.6174 k = 0.4348 0.4348-0.0000 ( 2900 PWs) bands (ev): -95.6891 -95.6891 -46.9501 -46.9501 -19.0515 -19.0515 -18.8968 -18.8968 -18.8259 -18.8259 -1.2826 -1.2826 -0.2666 -0.2666 0.4798 0.4798 8.0928 8.0928 10.4715 10.4715 12.6877 12.6877 15.6306 15.6306 k = 0.4275 0.4275-0.0000 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9502 -46.9502 -19.0509 -19.0509 -18.8961 -18.8961 -18.8259 -18.8259 -1.3854 -1.3854 -0.2423 -0.2423 0.5695 0.5695 8.1664 8.1664 10.4377 10.4377 12.6188 12.6188 15.6450 15.6450 k = 0.4203 0.4203-0.0000 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9502 -46.9502 -19.0504 -19.0504 -18.8954 -18.8954 -18.8259 -18.8259 -1.4882 -1.4882 -0.2154 -0.2154 0.6583 0.6583 8.2468 8.2468 10.4011 10.4011 12.5462 12.5462 15.6604 15.6604 k = 0.4130 0.4130-0.0000 ( 2892 PWs) bands (ev): -95.6891 -95.6891 -46.9503 -46.9503 -19.0497 -19.0497 -18.8946 -18.8946 -18.8259 -18.8259 -1.5909 -1.5909 -0.1860 -0.1860 0.7462 0.7462 8.3339 8.3339 10.3620 10.3620 12.4708 12.4708 15.6768 15.6768 k = 0.4058 0.4058-0.0000 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9505 -46.9505 -19.0491 -19.0491 -18.8937 -18.8937 -18.8260 -18.8260 -1.6934 -1.6934 -0.1541 -0.1541 0.8332 0.8332 8.4273 8.4273 10.3205 10.3205 12.3931 12.3931 15.6937 15.6937 k = 0.3986 0.3986-0.0000 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9506 -46.9506 -19.0484 -19.0484 -18.8928 -18.8928 -18.8260 -18.8260 -1.7956 -1.7956 -0.1196 -0.1196 0.9193 0.9193 8.5266 8.5266 10.2769 10.2769 12.3138 12.3138 15.7111 15.7111 k = 0.3913 0.3913-0.0000 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9507 -46.9507 -19.0476 -19.0476 -18.8918 -18.8918 -18.8260 -18.8260 -1.8974 -1.8974 -0.0826 -0.0826 1.0046 1.0046 8.6315 8.6315 10.2314 10.2314 12.2336 12.2336 15.7284 15.7284 k = 0.3841 0.3841-0.0000 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9508 -46.9508 -19.0468 -19.0468 -18.8908 -18.8908 -18.8260 -18.8260 -1.9988 -1.9988 -0.0430 -0.0430 1.0891 1.0891 8.7415 8.7415 10.1842 10.1842 12.1532 12.1532 15.7453 15.7453 k = 0.3768 0.3768-0.0000 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9510 -46.9510 -19.0460 -19.0460 -18.8897 -18.8897 -18.8261 -18.8261 -2.0996 -2.0996 -0.0010 -0.0010 1.1729 1.1729 8.8558 8.8558 10.1355 10.1355 12.0734 12.0734 15.7610 15.7610 k = 0.3696 0.3696-0.0000 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9511 -46.9511 -19.0451 -19.0451 -18.8885 -18.8885 -18.8261 -18.8261 -2.1997 -2.1997 0.0436 0.0436 1.2561 1.2561 8.9740 8.9740 10.0855 10.0855 11.9950 11.9950 15.7749 15.7749 k = 0.3623 0.3623-0.0000 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9513 -46.9513 -19.0442 -19.0442 -18.8873 -18.8873 -18.8261 -18.8261 -2.2992 -2.2992 0.0908 0.0908 1.3386 1.3386 9.0949 9.0949 10.0343 10.0343 11.9191 11.9191 15.7860 15.7860 k = 0.3551 0.3551-0.0000 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9514 -46.9514 -19.0432 -19.0432 -18.8860 -18.8860 -18.8261 -18.8261 -2.3978 -2.3978 0.1404 0.1404 1.4205 1.4205 9.2177 9.2177 9.9822 9.9822 11.8468 11.8468 15.7928 15.7928 k = 0.3478 0.3478-0.0000 ( 2906 PWs) bands (ev): -95.6891 -95.6891 -46.9516 -46.9516 -19.0422 -19.0422 -18.8847 -18.8847 -18.8261 -18.8261 -2.4955 -2.4955 0.1925 0.1925 1.5018 1.5018 9.3407 9.3407 9.9294 9.9294 11.7796 11.7796 15.7936 15.7936 k = 0.3406 0.3406-0.0000 ( 2906 PWs) bands (ev): -95.6891 -95.6891 -46.9517 -46.9517 -19.0412 -19.0412 -18.8834 -18.8834 -18.8261 -18.8261 -2.5923 -2.5923 0.2471 0.2471 1.5827 1.5827 9.4622 9.4622 9.8760 9.8760 11.7195 11.7195 15.7863 15.7863 k = 0.3333 0.3333-0.0000 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9519 -46.9519 -19.0401 -19.0401 -18.8819 -18.8819 -18.8261 -18.8261 -2.6880 -2.6880 0.3042 0.3042 1.6631 1.6631 9.5797 9.5797 9.8221 9.8221 11.6688 11.6688 15.7679 15.7679 k = 0.3261 0.3261-0.0000 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9521 -46.9521 -19.0390 -19.0390 -18.8805 -18.8805 -18.8261 -18.8261 -2.7826 -2.7826 0.3637 0.3637 1.7430 1.7430 9.6903 9.6903 9.7679 9.7679 11.6305 11.6305 15.7353 15.7353 k = 0.3188 0.3188-0.0000 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9523 -46.9523 -19.0379 -19.0379 -18.8789 -18.8789 -18.8260 -18.8260 -2.8760 -2.8760 0.4258 0.4258 1.8225 1.8225 9.7136 9.7136 9.7903 9.7903 11.6085 11.6085 15.6846 15.6846 k = 0.3116 0.3116-0.0000 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9525 -46.9525 -19.0367 -19.0367 -18.8773 -18.8773 -18.8260 -18.8260 -2.9682 -2.9682 0.4902 0.4902 1.9017 1.9017 9.6593 9.6593 9.8755 9.8755 11.6066 11.6066 15.6126 15.6126 k = 0.3043 0.3043-0.0000 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9526 -46.9526 -19.0355 -19.0355 -18.8757 -18.8757 -18.8260 -18.8260 -3.0591 -3.0591 0.5571 0.5571 1.9804 1.9804 9.6051 9.6051 9.9419 9.9419 11.6290 11.6290 15.5168 15.5168 k = 0.2971 0.2971-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9528 -46.9528 -19.0343 -19.0343 -18.8741 -18.8741 -18.8259 -18.8259 -3.1486 -3.1486 0.6264 0.6264 2.0588 2.0588 9.5511 9.5511 9.9868 9.9868 11.6783 11.6783 15.3966 15.3966 k = 0.2899 0.2899-0.0000 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9530 -46.9530 -19.0331 -19.0331 -18.8724 -18.8724 -18.8258 -18.8258 -3.2366 -3.2366 0.6982 0.6982 2.1369 2.1369 9.4975 9.4975 10.0094 10.0094 11.7553 11.7553 15.2531 15.2531 k = 0.2826 0.2826-0.0000 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9532 -46.9532 -19.0319 -19.0319 -18.8708 -18.8708 -18.8258 -18.8258 -3.3232 -3.3232 0.7722 0.7722 2.2146 2.2146 9.4443 9.4443 10.0109 10.0109 11.8587 11.8587 15.0892 15.0892 k = 0.2754 0.2754-0.0000 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9534 -46.9534 -19.0306 -19.0306 -18.8691 -18.8691 -18.8257 -18.8257 -3.4083 -3.4083 0.8487 0.8487 2.2919 2.2919 9.3916 9.3916 9.9943 9.9943 11.9854 11.9854 14.9083 14.9083 k = 0.2681 0.2681-0.0000 ( 2900 PWs) bands (ev): -95.6891 -95.6891 -46.9536 -46.9536 -19.0293 -19.0293 -18.8673 -18.8673 -18.8256 -18.8256 -3.4917 -3.4917 0.9275 0.9275 2.3689 2.3689 9.3396 9.3396 9.9631 9.9631 12.1318 12.1318 14.7139 14.7139 k = 0.2609 0.2609-0.0000 ( 2900 PWs) bands (ev): -95.6891 -95.6891 -46.9538 -46.9538 -19.0281 -19.0281 -18.8655 -18.8655 -18.8255 -18.8255 -3.5735 -3.5735 1.0086 1.0086 2.4455 2.4455 9.2883 9.2883 9.9205 9.9205 12.2946 12.2946 14.5092 14.5092 k = 0.2536 0.2536-0.0000 ( 2908 PWs) bands (ev): -95.6891 -95.6891 -46.9540 -46.9540 -19.0268 -19.0268 -18.8637 -18.8637 -18.8255 -18.8255 -3.6536 -3.6536 1.0920 1.0920 2.5217 2.5217 9.2377 9.2377 9.8696 9.8696 12.4706 12.4706 14.2967 14.2967 k = 0.2464 0.2464-0.0000 ( 2903 PWs) bands (ev): -95.6891 -95.6891 -46.9542 -46.9542 -19.0255 -19.0255 -18.8619 -18.8619 -18.8254 -18.8254 -3.7319 -3.7319 1.1776 1.1776 2.5974 2.5974 9.1881 9.1881 9.8126 9.8126 12.6573 12.6573 14.0787 14.0787 k = 0.2391 0.2391-0.0000 ( 2897 PWs) bands (ev): -95.6891 -95.6891 -46.9544 -46.9544 -19.0242 -19.0242 -18.8601 -18.8601 -18.8252 -18.8252 -3.8085 -3.8085 1.2654 1.2654 2.6727 2.6727 9.1393 9.1393 9.7512 9.7512 12.8529 12.8529 13.8567 13.8567 k = 0.2319 0.2319-0.0000 ( 2897 PWs) bands (ev): -95.6891 -95.6891 -46.9546 -46.9546 -19.0229 -19.0229 -18.8583 -18.8583 -18.8251 -18.8251 -3.8832 -3.8832 1.3554 1.3554 2.7474 2.7474 9.0916 9.0916 9.6869 9.6869 13.0557 13.0557 13.6320 13.6320 k = 0.2246 0.2246-0.0000 ( 2903 PWs) bands (ev): -95.6891 -95.6891 -46.9549 -46.9549 -19.0217 -19.0217 -18.8565 -18.8565 -18.8249 -18.8249 -3.9560 -3.9560 1.4476 1.4476 2.8215 2.8215 9.0448 9.0448 9.6206 9.6206 13.2642 13.2642 13.4058 13.4058 k = 0.2174 0.2174-0.0000 ( 2899 PWs) bands (ev): -95.6891 -95.6891 -46.9551 -46.9551 -19.0204 -19.0204 -18.8546 -18.8546 -18.8248 -18.8248 -4.0270 -4.0270 1.5418 1.5418 2.8950 2.8950 8.9992 8.9992 9.5531 9.5531 13.1787 13.1787 13.4774 13.4774 k = 0.2101 0.2101-0.0000 ( 2901 PWs) bands (ev): -95.6891 -95.6891 -46.9553 -46.9553 -19.0191 -19.0191 -18.8528 -18.8528 -18.8246 -18.8246 -4.0959 -4.0959 1.6380 1.6380 2.9678 2.9678 8.9547 8.9547 9.4852 9.4852 12.9516 12.9516 13.6938 13.6938 k = 0.2029 0.2029-0.0000 ( 2897 PWs) bands (ev): -95.6891 -95.6891 -46.9554 -46.9554 -19.0179 -19.0179 -18.8510 -18.8510 -18.8245 -18.8245 -4.1629 -4.1629 1.7362 1.7362 3.0397 3.0397 8.9115 8.9115 9.4172 9.4172 12.7249 12.7249 13.9124 13.9124 k = 0.1957 0.1957-0.0000 ( 2897 PWs) bands (ev): -95.6892 -95.6892 -46.9556 -46.9556 -19.0167 -19.0167 -18.8492 -18.8492 -18.8243 -18.8243 -4.2278 -4.2278 1.8363 1.8363 3.1109 3.1109 8.8694 8.8694 9.3497 9.3497 12.4991 12.4991 14.1316 14.1316 k = 0.1884 0.1884-0.0000 ( 2899 PWs) bands (ev): -95.6892 -95.6892 -46.9558 -46.9558 -19.0155 -19.0155 -18.8474 -18.8474 -18.8241 -18.8241 -4.2907 -4.2907 1.9382 1.9382 3.1810 3.1810 8.8286 8.8286 9.2828 9.2828 12.2746 12.2746 14.3497 14.3497 k = 0.1812 0.1812-0.0000 ( 2905 PWs) bands (ev): -95.6892 -95.6892 -46.9560 -46.9560 -19.0143 -19.0143 -18.8457 -18.8457 -18.8239 -18.8239 -4.3515 -4.3515 2.0418 2.0418 3.2502 3.2502 8.7892 8.7892 9.2169 9.2169 12.0519 12.0519 14.5644 14.5644 k = 0.1739 0.1739-0.0000 ( 2901 PWs) bands (ev): -95.6892 -95.6892 -46.9562 -46.9562 -19.0131 -19.0131 -18.8439 -18.8439 -18.8237 -18.8237 -4.4102 -4.4102 2.1470 2.1470 3.3182 3.3182 8.7511 8.7511 9.1523 9.1523 11.8311 11.8311 14.7729 14.7729 k = 0.1667 0.1667-0.0000 ( 2903 PWs) bands (ev): -95.6892 -95.6892 -46.9564 -46.9564 -19.0120 -19.0120 -18.8422 -18.8422 -18.8235 -18.8235 -4.4667 -4.4667 2.2538 2.2538 3.3849 3.3849 8.7143 8.7143 9.0890 9.0890 11.6127 11.6127 14.9711 14.9711 k = 0.1594 0.1594-0.0000 ( 2893 PWs) bands (ev): -95.6892 -95.6892 -46.9566 -46.9566 -19.0109 -19.0109 -18.8405 -18.8405 -18.8233 -18.8233 -4.5210 -4.5210 2.3618 2.3618 3.4503 3.4503 8.6790 8.6790 9.0274 9.0274 11.3969 11.3969 15.1540 15.1540 k = 0.1522 0.1522-0.0000 ( 2895 PWs) bands (ev): -95.6892 -95.6892 -46.9567 -46.9567 -19.0099 -19.0099 -18.8389 -18.8389 -18.8230 -18.8230 -4.5730 -4.5730 2.4711 2.4711 3.5142 3.5142 8.6450 8.6450 8.9674 8.9674 11.1841 11.1841 15.3157 15.3157 k = 0.1449 0.1449-0.0000 ( 2895 PWs) bands (ev): -95.6892 -95.6892 -46.9569 -46.9569 -19.0088 -19.0088 -18.8373 -18.8373 -18.8228 -18.8228 -4.6229 -4.6229 2.5814 2.5814 3.5765 3.5765 8.6126 8.6126 8.9094 8.9094 10.9745 10.9745 15.4503 15.4503 k = 0.1377 0.1377-0.0000 ( 2895 PWs) bands (ev): -95.6892 -95.6892 -46.9571 -46.9571 -19.0078 -19.0078 -18.8358 -18.8358 -18.8226 -18.8226 -4.6704 -4.6704 2.6926 2.6926 3.6371 3.6371 8.5816 8.5816 8.8533 8.8533 10.7684 10.7684 15.5544 15.5544 k = 0.1304 0.1304-0.0000 ( 2895 PWs) bands (ev): -95.6892 -95.6892 -46.9572 -46.9572 -19.0069 -19.0069 -18.8343 -18.8343 -18.8224 -18.8224 -4.7157 -4.7157 2.8043 2.8043 3.6958 3.6958 8.5521 8.5521 8.7993 8.7993 10.5662 10.5662 15.6279 15.6279 k = 0.1232 0.1232-0.0000 ( 2899 PWs) bands (ev): -95.6892 -95.6892 -46.9574 -46.9574 -19.0060 -19.0060 -18.8329 -18.8329 -18.8222 -18.8222 -4.7587 -4.7587 2.9164 2.9164 3.7525 3.7525 8.5240 8.5240 8.7475 8.7475 10.3682 10.3682 15.6744 15.6744 k = 0.1159 0.1159-0.0000 ( 2889 PWs) bands (ev): -95.6892 -95.6892 -46.9575 -46.9575 -19.0051 -19.0051 -18.8315 -18.8315 -18.8220 -18.8220 -4.7993 -4.7993 3.0285 3.0285 3.8071 3.8071 8.4976 8.4976 8.6981 8.6981 10.1748 10.1748 15.6995 15.6995 k = 0.1087 0.1087-0.0000 ( 2897 PWs) bands (ev): -95.6892 -95.6892 -46.9576 -46.9576 -19.0043 -19.0043 -18.8302 -18.8302 -18.8218 -18.8218 -4.8376 -4.8376 3.1402 3.1402 3.8594 3.8594 8.4726 8.4726 8.6510 8.6510 9.9864 9.9864 15.7085 15.7085 k = 0.1014 0.1014-0.0000 ( 2897 PWs) bands (ev): -95.6892 -95.6892 -46.9578 -46.9578 -19.0036 -19.0036 -18.8289 -18.8289 -18.8216 -18.8216 -4.8735 -4.8735 3.2512 3.2512 3.9093 3.9093 8.4492 8.4492 8.6065 8.6065 9.8035 9.8035 15.7060 15.7060 k = 0.0942 0.0942-0.0000 ( 2901 PWs) bands (ev): -95.6892 -95.6892 -46.9579 -46.9579 -19.0028 -19.0028 -18.8277 -18.8277 -18.8214 -18.8214 -4.9070 -4.9070 3.3609 3.3609 3.9565 3.9565 8.4274 8.4274 8.5645 8.5645 9.6267 9.6267 15.6958 15.6958 k = 0.0870 0.0870-0.0000 ( 2903 PWs) bands (ev): -95.6892 -95.6892 -46.9580 -46.9580 -19.0022 -19.0022 -18.8266 -18.8266 -18.8212 -18.8212 -4.9380 -4.9380 3.4687 3.4687 4.0011 4.0011 8.4071 8.4071 8.5252 8.5252 9.4566 9.4566 15.6805 15.6805 k = 0.0797 0.0797-0.0000 ( 2903 PWs) bands (ev): -95.6892 -95.6892 -46.9581 -46.9581 -19.0016 -19.0016 -18.8256 -18.8256 -18.8210 -18.8210 -4.9667 -4.9667 3.5740 3.5740 4.0427 4.0427 8.3885 8.3885 8.4887 8.4887 9.2938 9.2938 15.6620 15.6620 k = 0.0725 0.0725-0.0000 ( 2901 PWs) bands (ev): -95.6892 -95.6892 -46.9582 -46.9582 -19.0010 -19.0010 -18.8246 -18.8246 -18.8208 -18.8208 -4.9929 -4.9929 3.6761 3.6761 4.0814 4.0814 8.3714 8.3714 8.4550 8.4550 9.1392 9.1392 15.6420 15.6420 k = 0.0652 0.0652-0.0000 ( 2901 PWs) bands (ev): -95.6892 -95.6892 -46.9583 -46.9583 -19.0005 -19.0005 -18.8238 -18.8238 -18.8207 -18.8207 -5.0166 -5.0166 3.7739 3.7739 4.1168 4.1168 8.3559 8.3559 8.4243 8.4243 8.9937 8.9937 15.6215 15.6215 k = 0.0580 0.0580-0.0000 ( 2905 PWs) bands (ev): -95.6892 -95.6892 -46.9584 -46.9584 -19.0000 -19.0000 -18.8230 -18.8230 -18.8206 -18.8206 -5.0379 -5.0379 3.8666 3.8666 4.1490 4.1490 8.3421 8.3421 8.3965 8.3965 8.8583 8.8583 15.6014 15.6014 k = 0.0507 0.0507-0.0000 ( 2921 PWs) bands (ev): -95.6892 -95.6892 -46.9584 -46.9584 -18.9996 -18.9996 -18.8224 -18.8224 -18.8205 -18.8205 -5.0567 -5.0567 3.9530 3.9530 4.1777 4.1777 8.3298 8.3298 8.3718 8.3718 8.7342 8.7342 15.5824 15.5824 k = 0.0435 0.0435-0.0000 ( 2921 PWs) bands (ev): -95.6892 -95.6892 -46.9585 -46.9585 -18.9993 -18.9993 -18.8217 -18.8217 -18.8204 -18.8204 -5.0730 -5.0730 4.0318 4.0318 4.2028 4.2028 8.3191 8.3191 8.3503 8.3503 8.6227 8.6227 15.5650 15.5650 k = 0.0362 0.0362-0.0000 ( 2925 PWs) bands (ev): -95.6892 -95.6892 -46.9585 -46.9585 -18.9990 -18.9990 -18.8212 -18.8212 -18.8203 -18.8203 -5.0869 -5.0869 4.1017 4.1017 4.2243 4.2243 8.3101 8.3101 8.3321 8.3321 8.5250 8.5250 15.5496 15.5496 k = 0.0290 0.0290-0.0000 ( 2925 PWs) bands (ev): -95.6892 -95.6892 -46.9586 -46.9586 -18.9987 -18.9987 -18.8208 -18.8208 -18.8202 -18.8202 -5.0982 -5.0982 4.1614 4.1614 4.2420 4.2420 8.3026 8.3026 8.3171 8.3171 8.4427 8.4427 15.5366 15.5366 k = 0.0217 0.0217-0.0000 ( 2929 PWs) bands (ev): -95.6892 -95.6892 -46.9586 -46.9586 -18.9986 -18.9986 -18.8205 -18.8205 -18.8201 -18.8201 -5.1070 -5.1070 4.2095 4.2095 4.2558 4.2558 8.2966 8.2966 8.3055 8.3055 8.3769 8.3769 15.5262 15.5262 k = 0.0145 0.0145-0.0000 ( 2933 PWs) bands (ev): -95.6892 -95.6892 -46.9586 -46.9586 -18.9984 -18.9984 -18.8202 -18.8202 -18.8201 -18.8201 -5.1133 -5.1133 4.2449 4.2449 4.2658 4.2658 8.2920 8.2920 8.2975 8.2975 8.3291 8.3291 15.5187 15.5187 k = 0.0072 0.0072-0.0000 ( 2941 PWs) bands (ev): -95.6892 -95.6892 -46.9586 -46.9586 -18.9984 -18.9984 -18.8201 -18.8201 -18.8201 -18.8201 -5.1171 -5.1171 4.2665 4.2665 4.2718 4.2718 8.2883 8.2883 8.2932 8.2932 8.3004 8.3004 15.5141 15.5141 k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -95.6892 -95.6892 -46.9587 -46.9587 -18.9983 -18.9983 -18.8201 -18.8201 -18.8201 -18.8201 -5.1183 -5.1183 4.2738 4.2738 4.2738 4.2738 8.2857 8.2857 8.2919 8.2919 8.2919 8.2919 15.5126 15.5126 k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -95.6892 -95.6892 -46.9587 -46.9587 -18.9983 -18.9983 -18.8201 -18.8201 -18.8201 -18.8201 -5.1183 -5.1183 4.2738 4.2738 4.2738 4.2738 8.2857 8.2857 8.2919 8.2919 8.2919 8.2919 15.5126 15.5126 k = 0.0060 0.0060 0.0060 ( 2939 PWs) bands (ev): -95.6892 -95.6892 -46.9586 -46.9586 -18.9984 -18.9984 -18.8201 -18.8201 -18.8201 -18.8201 -5.1171 -5.1171 4.2691 4.2691 4.2691 4.2691 8.2874 8.2874 8.2958 8.2958 8.2988 8.2988 15.5141 15.5141 k = 0.0119 0.0119 0.0119 ( 2933 PWs) bands (ev): -95.6892 -95.6892 -46.9586 -46.9586 -18.9984 -18.9984 -18.8202 -18.8202 -18.8202 -18.8202 -5.1132 -5.1132 4.2551 4.2551 4.2551 4.2551 8.2843 8.2843 8.3155 8.3155 8.3193 8.3193 15.5188 15.5188 k = 0.0179 0.0179 0.0179 ( 2933 PWs) bands (ev): -95.6892 -95.6892 -46.9586 -46.9586 -18.9986 -18.9986 -18.8203 -18.8203 -18.8203 -18.8203 -5.1069 -5.1069 4.2320 4.2320 4.2321 4.2321 8.2779 8.2779 8.3494 8.3494 8.3533 8.3533 15.5263 15.5263 k = 0.0238 0.0238 0.0238 ( 2927 PWs) bands (ev): -95.6892 -95.6892 -46.9586 -46.9586 -18.9987 -18.9987 -18.8206 -18.8206 -18.8204 -18.8204 -5.0979 -5.0979 4.2005 4.2005 4.2006 4.2006 8.2688 8.2688 8.3963 8.3963 8.4002 8.4002 15.5367 15.5367 k = 0.0298 0.0298 0.0298 ( 2927 PWs) bands (ev): -95.6892 -95.6892 -46.9585 -46.9585 -18.9990 -18.9990 -18.8209 -18.8209 -18.8207 -18.8207 -5.0865 -5.0865 4.1609 4.1609 4.1611 4.1611 8.2572 8.2572 8.4556 8.4556 8.4595 8.4595 15.5496 15.5496 k = 0.0357 0.0357 0.0357 ( 2927 PWs) bands (ev): -95.6892 -95.6892 -46.9585 -46.9585 -18.9993 -18.9993 -18.8212 -18.8212 -18.8209 -18.8209 -5.0725 -5.0725 4.1141 4.1141 4.1143 4.1143 8.2431 8.2431 8.5266 8.5266 8.5304 8.5304 15.5647 15.5647 k = 0.0417 0.0417 0.0417 ( 2921 PWs) bands (ev): -95.6892 -95.6892 -46.9584 -46.9584 -18.9996 -18.9996 -18.8216 -18.8216 -18.8212 -18.8212 -5.0560 -5.0560 4.0607 4.0607 4.0610 4.0610 8.2268 8.2268 8.6085 8.6085 8.6122 8.6122 15.5816 15.5816 k = 0.0476 0.0476 0.0476 ( 2915 PWs) bands (ev): -95.6892 -95.6892 -46.9583 -46.9583 -19.0000 -19.0000 -18.8221 -18.8221 -18.8216 -18.8216 -5.0370 -5.0370 4.0015 4.0015 4.0019 4.0019 8.2083 8.2083 8.7005 8.7005 8.7042 8.7042 15.5998 15.5998 k = 0.0536 0.0536 0.0536 ( 2915 PWs) bands (ev): -95.6892 -95.6892 -46.9583 -46.9583 -19.0005 -19.0005 -18.8226 -18.8226 -18.8220 -18.8220 -5.0154 -5.0154 3.9373 3.9373 3.9378 3.9378 8.1877 8.1877 8.8019 8.8019 8.8055 8.8055 15.6188 15.6188 k = 0.0595 0.0595 0.0595 ( 2915 PWs) bands (ev): -95.6892 -95.6892 -46.9582 -46.9582 -19.0010 -19.0010 -18.8233 -18.8233 -18.8224 -18.8224 -4.9914 -4.9914 3.8687 3.8687 3.8693 3.8693 8.1651 8.1651 8.9120 8.9120 8.9155 8.9155 15.6379 15.6379 k = 0.0655 0.0655 0.0655 ( 2909 PWs) bands (ev): -95.6892 -95.6892 -46.9581 -46.9581 -19.0016 -19.0016 -18.8239 -18.8239 -18.8229 -18.8229 -4.9649 -4.9649 3.7965 3.7965 3.7972 3.7972 8.1407 8.1407 9.0300 9.0300 9.0334 9.0334 15.6564 15.6564 k = 0.0714 0.0714 0.0714 ( 2909 PWs) bands (ev): -95.6892 -95.6892 -46.9580 -46.9580 -19.0022 -19.0022 -18.8246 -18.8246 -18.8234 -18.8234 -4.9359 -4.9359 3.7212 3.7212 3.7219 3.7219 8.1147 8.1147 9.1553 9.1553 9.1587 9.1587 15.6733 15.6733 k = 0.0774 0.0774 0.0774 ( 2912 PWs) bands (ev): -95.6892 -95.6892 -46.9579 -46.9579 -19.0029 -19.0029 -18.8254 -18.8254 -18.8240 -18.8240 -4.9045 -4.9045 3.6434 3.6434 3.6442 3.6442 8.0872 8.0872 9.2874 9.2874 9.2907 9.2907 15.6878 15.6878 k = 0.0833 0.0833 0.0833 ( 2900 PWs) bands (ev): -95.6892 -95.6892 -46.9577 -46.9577 -19.0035 -19.0035 -18.8262 -18.8262 -18.8246 -18.8246 -4.8707 -4.8707 3.5635 3.5635 3.5645 3.5645 8.0584 8.0584 9.4257 9.4257 9.4289 9.4289 15.6988 15.6988 k = 0.0893 0.0893 0.0893 ( 2900 PWs) bands (ev): -95.6892 -95.6892 -46.9576 -46.9576 -19.0043 -19.0043 -18.8271 -18.8271 -18.8253 -18.8253 -4.8344 -4.8344 3.4821 3.4821 3.4831 3.4831 8.0284 8.0284 9.5697 9.5697 9.5728 9.5728 15.7052 15.7052 k = 0.0952 0.0952 0.0952 ( 2900 PWs) bands (ev): -95.6892 -95.6892 -46.9575 -46.9575 -19.0051 -19.0051 -18.8280 -18.8280 -18.8260 -18.8260 -4.7957 -4.7957 3.3996 3.3996 3.4007 3.4007 7.9973 7.9973 9.7191 9.7191 9.7221 9.7221 15.7057 15.7057 k = 0.1012 0.1012 0.1012 ( 2906 PWs) bands (ev): -95.6892 -95.6892 -46.9573 -46.9573 -19.0059 -19.0059 -18.8290 -18.8290 -18.8267 -18.8267 -4.7547 -4.7547 3.3162 3.3162 3.3173 3.3173 7.9654 7.9654 9.8733 9.8733 9.8762 9.8762 15.6992 15.6992 k = 0.1071 0.1071 0.1071 ( 2902 PWs) bands (ev): -95.6892 -95.6892 -46.9572 -46.9572 -19.0068 -19.0068 -18.8300 -18.8300 -18.8275 -18.8275 -4.7113 -4.7113 3.2323 3.2323 3.2335 3.2335 7.9328 7.9328 10.0321 10.0321 10.0349 10.0349 15.6845 15.6845 k = 0.1131 0.1131 0.1131 ( 2902 PWs) bands (ev): -95.6892 -95.6892 -46.9570 -46.9570 -19.0077 -19.0077 -18.8310 -18.8310 -18.8283 -18.8283 -4.6656 -4.6656 3.1481 3.1481 3.1494 3.1494 7.8997 7.8997 10.1950 10.1950 10.1978 10.1978 15.6605 15.6605 k = 0.1190 0.1190 0.1190 ( 2902 PWs) bands (ev): -95.6892 -95.6892 -46.9568 -46.9568 -19.0086 -19.0086 -18.8321 -18.8321 -18.8291 -18.8291 -4.6175 -4.6175 3.0639 3.0639 3.0652 3.0652 7.8661 7.8661 10.3619 10.3619 10.3647 10.3647 15.6262 15.6262 k = 0.1250 0.1250 0.1250 ( 2896 PWs) bands (ev): -95.6892 -95.6892 -46.9567 -46.9567 -19.0096 -19.0096 -18.8332 -18.8332 -18.8300 -18.8300 -4.5672 -4.5672 2.9799 2.9799 2.9813 2.9813 7.8323 7.8323 10.5325 10.5325 10.5352 10.5352 15.5809 15.5809 k = 0.1310 0.1310 0.1310 ( 2896 PWs) bands (ev): -95.6892 -95.6892 -46.9565 -46.9565 -19.0106 -19.0106 -18.8343 -18.8343 -18.8309 -18.8309 -4.5147 -4.5147 2.8962 2.8962 2.8977 2.8977 7.7983 7.7983 10.7063 10.7063 10.7090 10.7090 15.5241 15.5241 k = 0.1369 0.1369 0.1369 ( 2902 PWs) bands (ev): -95.6892 -95.6892 -46.9563 -46.9563 -19.0116 -19.0116 -18.8355 -18.8355 -18.8318 -18.8318 -4.4599 -4.4599 2.8131 2.8131 2.8146 2.8146 7.7643 7.7643 10.8833 10.8833 10.8859 10.8859 15.4556 15.4556 k = 0.1429 0.1429 0.1429 ( 2899 PWs) bands (ev): -95.6892 -95.6892 -46.9561 -46.9561 -19.0127 -19.0127 -18.8367 -18.8367 -18.8328 -18.8328 -4.4030 -4.4030 2.7306 2.7306 2.7321 2.7321 7.7305 7.7305 11.0631 11.0631 11.0657 11.0657 15.3757 15.3757 k = 0.1488 0.1488 0.1488 ( 2893 PWs) bands (ev): -95.6892 -95.6892 -46.9559 -46.9559 -19.0137 -19.0137 -18.8379 -18.8379 -18.8338 -18.8338 -4.3439 -4.3439 2.6489 2.6489 2.6505 2.6505 7.6969 7.6969 11.2454 11.2454 11.2480 11.2480 15.2846 15.2846 k = 0.1548 0.1548 0.1548 ( 2893 PWs) bands (ev): -95.6892 -95.6892 -46.9557 -46.9557 -19.0148 -19.0148 -18.8391 -18.8391 -18.8348 -18.8348 -4.2826 -4.2826 2.5681 2.5681 2.5697 2.5697 7.6637 7.6637 11.4299 11.4299 11.4325 11.4325 15.1831 15.1831 k = 0.1607 0.1607 0.1607 ( 2893 PWs) bands (ev): -95.6891 -95.6891 -46.9555 -46.9555 -19.0159 -19.0159 -18.8403 -18.8403 -18.8358 -18.8358 -4.2193 -4.2193 2.4882 2.4882 2.4899 2.4899 7.6308 7.6308 11.6163 11.6163 11.6188 11.6188 15.0719 15.0719 k = 0.1667 0.1667 0.1667 ( 2905 PWs) bands (ev): -95.6891 -95.6891 -46.9553 -46.9553 -19.0171 -19.0171 -18.8416 -18.8416 -18.8369 -18.8369 -4.1539 -4.1539 2.4094 2.4094 2.4111 2.4111 7.5986 7.5986 11.8040 11.8040 11.8066 11.8066 14.9519 14.9519 k = 0.1726 0.1726 0.1726 ( 2893 PWs) bands (ev): -95.6891 -95.6891 -46.9550 -46.9550 -19.0182 -19.0182 -18.8428 -18.8428 -18.8379 -18.8379 -4.0865 -4.0865 2.3317 2.3317 2.3334 2.3334 7.5670 7.5670 11.9925 11.9925 11.9951 11.9951 14.8242 14.8242 k = 0.1786 0.1786 0.1786 ( 2881 PWs) bands (ev): -95.6891 -95.6891 -46.9548 -46.9548 -19.0193 -19.0193 -18.8441 -18.8441 -18.8389 -18.8389 -4.0172 -4.0172 2.2553 2.2553 2.2569 2.2569 7.5360 7.5360 12.1810 12.1810 12.1837 12.1837 14.6896 14.6896 k = 0.1845 0.1845 0.1845 ( 2881 PWs) bands (ev): -95.6891 -95.6891 -46.9546 -46.9546 -19.0205 -19.0205 -18.8453 -18.8453 -18.8400 -18.8400 -3.9458 -3.9458 2.1800 2.1800 2.1817 2.1817 7.5059 7.5059 12.3683 12.3683 12.3710 12.3710 14.5490 14.5490 k = 0.1905 0.1905 0.1905 ( 2881 PWs) bands (ev): -95.6891 -95.6891 -46.9544 -46.9544 -19.0216 -19.0216 -18.8466 -18.8466 -18.8412 -18.8412 -3.8726 -3.8726 2.1060 2.1060 2.1077 2.1077 7.4765 7.4765 12.5523 12.5523 12.5552 12.5552 14.4034 14.4034 k = 0.1964 0.1964 0.1964 ( 2878 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0228 -19.0228 -18.8478 -18.8478 -18.8423 -18.8423 -3.7976 -3.7976 2.0333 2.0333 2.0351 2.0351 7.4481 7.4481 12.7300 12.7300 12.7332 12.7332 14.2535 14.2535 k = 0.2024 0.2024 0.2024 ( 2878 PWs) bands (ev): -95.6891 -95.6891 -46.9539 -46.9539 -19.0240 -19.0240 -18.8491 -18.8491 -18.8434 -18.8434 -3.7207 -3.7207 1.9620 1.9620 1.9638 1.9638 7.4206 7.4206 12.8957 12.8957 12.8992 12.8992 14.1000 14.1000 k = 0.2083 0.2083 0.2083 ( 2878 PWs) bands (ev): -95.6891 -95.6891 -46.9537 -46.9537 -19.0251 -19.0251 -18.8503 -18.8503 -18.8445 -18.8445 -3.6421 -3.6421 1.8921 1.8921 1.8938 1.8938 7.3940 7.3940 13.0390 13.0390 13.0432 13.0432 13.9436 13.9436 k = 0.2143 0.2143 0.2143 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9534 -46.9534 -19.0263 -19.0263 -18.8516 -18.8516 -18.8457 -18.8457 -3.5618 -3.5618 1.8236 1.8236 1.8253 1.8253 7.3685 7.3685 13.1431 13.1431 13.1481 13.1481 13.7849 13.7849 k = 0.2202 0.2202 0.2202 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9532 -46.9532 -19.0275 -19.0275 -18.8528 -18.8528 -18.8469 -18.8469 -3.4799 -3.4799 1.7565 1.7565 1.7582 1.7582 7.3439 7.3439 13.1874 13.1874 13.1934 13.1934 13.6244 13.6244 k = 0.2262 0.2262 0.2262 ( 2890 PWs) bands (ev): -95.6891 -95.6891 -46.9529 -46.9529 -19.0286 -19.0286 -18.8541 -18.8541 -18.8480 -18.8480 -3.3963 -3.3963 1.6908 1.6908 1.6925 1.6925 7.3204 7.3204 13.1645 13.1645 13.1712 13.1712 13.4627 13.4627 k = 0.2321 0.2321 0.2321 ( 2884 PWs) bands (ev): -95.6891 -95.6891 -46.9527 -46.9527 -19.0298 -19.0298 -18.8552 -18.8552 -18.8492 -18.8492 -3.3112 -3.3112 1.6266 1.6266 1.6283 1.6283 7.2979 7.2979 13.0885 13.0885 13.0957 13.0957 13.3001 13.3001 k = 0.2381 0.2381 0.2381 ( 2872 PWs) bands (ev): -95.6891 -95.6891 -46.9524 -46.9524 -19.0309 -19.0309 -18.8564 -18.8564 -18.8503 -18.8503 -3.2246 -3.2246 1.5639 1.5639 1.5656 1.5656 7.2763 7.2763 12.9806 12.9806 12.9881 12.9881 13.1372 13.1372 k = 0.2440 0.2440 0.2440 ( 2872 PWs) bands (ev): -95.6891 -95.6891 -46.9522 -46.9522 -19.0320 -19.0320 -18.8575 -18.8575 -18.8514 -18.8514 -3.1365 -3.1365 1.5027 1.5027 1.5044 1.5044 7.2558 7.2558 12.8556 12.8556 12.8632 12.8632 12.9741 12.9741 k = 0.2500 0.2500 0.2500 ( 2860 PWs) bands (ev): -95.6891 -95.6891 -46.9519 -46.9519 -19.0331 -19.0331 -18.8586 -18.8586 -18.8525 -18.8525 -3.0471 -3.0471 1.4429 1.4429 1.4446 1.4446 7.2361 7.2361 12.7219 12.7219 12.7296 12.7296 12.8114 12.8114 k = 0.2560 0.2560 0.2560 ( 2881 PWs) bands (ev): -95.6891 -95.6891 -46.9517 -46.9517 -19.0342 -19.0342 -18.8598 -18.8598 -18.8537 -18.8537 -2.9564 -2.9564 1.3847 1.3847 1.3863 1.3863 7.2174 7.2174 12.5843 12.5843 12.5921 12.5921 12.6494 12.6494 k = 0.2619 0.2619 0.2619 ( 2881 PWs) bands (ev): -95.6891 -95.6891 -46.9515 -46.9515 -19.0353 -19.0353 -18.8609 -18.8609 -18.8549 -18.8549 -2.8645 -2.8645 1.3279 1.3279 1.3295 1.3295 7.1994 7.1994 12.4454 12.4454 12.4533 12.4533 12.4883 12.4883 k = 0.2679 0.2679 0.2679 ( 2881 PWs) bands (ev): -95.6891 -95.6891 -46.9512 -46.9512 -19.0364 -19.0364 -18.8620 -18.8620 -18.8560 -18.8560 -2.7714 -2.7714 1.2727 1.2727 1.2743 1.2743 7.1822 7.1822 12.3067 12.3067 12.3148 12.3148 12.3285 12.3285 k = 0.2738 0.2738 0.2738 ( 2887 PWs) bands (ev): -95.6891 -95.6891 -46.9510 -46.9510 -19.0375 -19.0375 -18.8630 -18.8630 -18.8571 -18.8571 -2.6772 -2.6772 1.2189 1.2189 1.2205 1.2205 7.1657 7.1657 12.1691 12.1691 12.1704 12.1704 12.1775 12.1775 k = 0.2798 0.2798 0.2798 ( 2887 PWs) bands (ev): -95.6891 -95.6891 -46.9507 -46.9507 -19.0385 -19.0385 -18.8640 -18.8640 -18.8582 -18.8582 -2.5820 -2.5820 1.1667 1.1667 1.1682 1.1682 7.1497 7.1497 12.0138 12.0138 12.0338 12.0338 12.0421 12.0421 k = 0.2857 0.2857 0.2857 ( 2893 PWs) bands (ev): -95.6891 -95.6891 -46.9505 -46.9505 -19.0395 -19.0395 -18.8650 -18.8650 -18.8593 -18.8593 -2.4859 -2.4859 1.1159 1.1159 1.1174 1.1174 7.1341 7.1341 11.8596 11.8596 11.9007 11.9007 11.9090 11.9090 k = 0.2917 0.2917 0.2917 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9503 -46.9503 -19.0405 -19.0405 -18.8660 -18.8660 -18.8604 -18.8604 -2.3890 -2.3890 1.0667 1.0667 1.0681 1.0681 7.1188 7.1188 11.7079 11.7079 11.7701 11.7701 11.7786 11.7786 k = 0.2976 0.2976 0.2976 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9500 -46.9500 -19.0414 -19.0414 -18.8669 -18.8669 -18.8614 -18.8614 -2.2913 -2.2913 1.0189 1.0189 1.0203 1.0203 7.1036 7.1036 11.5589 11.5589 11.6425 11.6425 11.6511 11.6511 k = 0.3036 0.3036 0.3036 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9498 -46.9498 -19.0424 -19.0424 -18.8678 -18.8678 -18.8624 -18.8624 -2.1929 -2.1929 0.9726 0.9726 0.9740 0.9740 7.0884 7.0884 11.4130 11.4130 11.5179 11.5179 11.5266 11.5266 k = 0.3095 0.3095 0.3095 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9496 -46.9496 -19.0433 -19.0433 -18.8687 -18.8687 -18.8635 -18.8635 -2.0940 -2.0940 0.9279 0.9279 0.9292 0.9292 7.0730 7.0730 11.2705 11.2705 11.3964 11.3964 11.4053 11.4053 k = 0.3155 0.3155 0.3155 ( 2908 PWs) bands (ev): -95.6891 -95.6891 -46.9493 -46.9493 -19.0442 -19.0442 -18.8695 -18.8695 -18.8645 -18.8645 -1.9947 -1.9947 0.8845 0.8845 0.8859 0.8859 7.0571 7.0571 11.1317 11.1317 11.2782 11.2782 11.2872 11.2872 k = 0.3214 0.3214 0.3214 ( 2899 PWs) bands (ev): -95.6891 -95.6891 -46.9491 -46.9491 -19.0450 -19.0450 -18.8703 -18.8703 -18.8654 -18.8654 -1.8951 -1.8951 0.8427 0.8427 0.8440 0.8440 7.0406 7.0406 10.9969 10.9969 11.1634 11.1634 11.1725 11.1725 k = 0.3274 0.3274 0.3274 ( 2905 PWs) bands (ev): -95.6891 -95.6891 -46.9489 -46.9489 -19.0459 -19.0459 -18.8710 -18.8710 -18.8664 -18.8664 -1.7952 -1.7952 0.8023 0.8023 0.8036 0.8036 7.0232 7.0232 10.8665 10.8665 11.0520 11.0520 11.0612 11.0612 k = 0.3333 0.3333 0.3333 ( 2905 PWs) bands (ev): -95.6891 -95.6891 -46.9487 -46.9487 -19.0467 -19.0467 -18.8718 -18.8718 -18.8673 -18.8673 -1.6953 -1.6953 0.7634 0.7634 0.7646 0.7646 7.0046 7.0046 10.7408 10.7408 10.9440 10.9440 10.9534 10.9534 k = 0.3393 0.3393 0.3393 ( 2899 PWs) bands (ev): -95.6891 -95.6891 -46.9485 -46.9485 -19.0474 -19.0474 -18.8724 -18.8724 -18.8682 -18.8682 -1.5954 -1.5954 0.7260 0.7260 0.7271 0.7271 6.9847 6.9847 10.6201 10.6201 10.8396 10.8396 10.8491 10.8491 k = 0.3452 0.3452 0.3452 ( 2911 PWs) bands (ev): -95.6891 -95.6891 -46.9483 -46.9483 -19.0482 -19.0482 -18.8731 -18.8731 -18.8691 -18.8691 -1.4958 -1.4958 0.6900 0.6900 0.6911 0.6911 6.9632 6.9632 10.5048 10.5048 10.7388 10.7388 10.7484 10.7484 k = 0.3512 0.3512 0.3512 ( 2908 PWs) bands (ev): -95.6891 -95.6891 -46.9481 -46.9481 -19.0489 -19.0489 -18.8738 -18.8738 -18.8700 -18.8700 -1.3965 -1.3965 0.6554 0.6554 0.6565 0.6565 6.9398 6.9398 10.3952 10.3952 10.6415 10.6415 10.6513 10.6513 k = 0.3571 0.3571 0.3571 ( 2908 PWs) bands (ev): -95.6891 -95.6891 -46.9479 -46.9479 -19.0496 -19.0496 -18.8744 -18.8744 -18.8708 -18.8708 -1.2978 -1.2978 0.6223 0.6223 0.6233 0.6233 6.9143 6.9143 10.2915 10.2915 10.5479 10.5479 10.5578 10.5578 k = 0.3631 0.3631 0.3631 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9477 -46.9477 -19.0503 -19.0503 -18.8749 -18.8749 -18.8715 -18.8715 -1.1998 -1.1998 0.5906 0.5906 0.5915 0.5915 6.8867 6.8867 10.1941 10.1941 10.4580 10.4580 10.4679 10.4679 k = 0.3690 0.3690 0.3690 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9475 -46.9475 -19.0509 -19.0509 -18.8755 -18.8755 -18.8723 -18.8723 -1.1027 -1.1027 0.5603 0.5603 0.5612 0.5612 6.8566 6.8566 10.1032 10.1032 10.3717 10.3717 10.3818 10.3818 k = 0.3750 0.3750 0.3750 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9474 -46.9474 -19.0515 -19.0515 -18.8760 -18.8760 -18.8730 -18.8730 -1.0067 -1.0067 0.5314 0.5314 0.5322 0.5322 6.8240 6.8240 10.0189 10.0189 10.2891 10.2891 10.2993 10.2993 k = 0.3810 0.3810 0.3810 ( 2917 PWs) bands (ev): -95.6891 -95.6891 -46.9472 -46.9472 -19.0521 -19.0521 -18.8765 -18.8765 -18.8738 -18.8738 -0.9121 -0.9121 0.5039 0.5039 0.5047 0.5047 6.7890 6.7890 9.9414 9.9414 10.2103 10.2103 10.2206 10.2206 k = 0.3869 0.3869 0.3869 ( 2923 PWs) bands (ev): -95.6891 -95.6891 -46.9470 -46.9470 -19.0527 -19.0527 -18.8770 -18.8770 -18.8744 -18.8744 -0.8191 -0.8191 0.4778 0.4778 0.4786 0.4786 6.7515 6.7515 9.8706 9.8706 10.1352 10.1352 10.1456 10.1456 k = 0.3929 0.3929 0.3929 ( 2923 PWs) bands (ev): -95.6891 -95.6891 -46.9469 -46.9469 -19.0532 -19.0532 -18.8774 -18.8774 -18.8751 -18.8751 -0.7278 -0.7278 0.4531 0.4531 0.4538 0.4538 6.7117 6.7117 9.8065 9.8065 10.0639 10.0639 10.0743 10.0743 k = 0.3988 0.3988 0.3988 ( 2917 PWs) bands (ev): -95.6891 -95.6891 -46.9467 -46.9467 -19.0537 -19.0537 -18.8778 -18.8778 -18.8757 -18.8757 -0.6387 -0.6387 0.4298 0.4298 0.4305 0.4305 6.6698 6.6698 9.7491 9.7491 9.9963 9.9963 10.0069 10.0069 k = 0.4048 0.4048 0.4048 ( 2917 PWs) bands (ev): -95.6891 -95.6891 -46.9466 -46.9466 -19.0541 -19.0541 -18.8781 -18.8781 -18.8763 -18.8763 -0.5519 -0.5519 0.4078 0.4078 0.4085 0.4085 6.6260 6.6260 9.6981 9.6981 9.9326 9.9326 9.9432 9.9432 k = 0.4107 0.4107 0.4107 ( 2914 PWs) bands (ev): -95.6891 -95.6891 -46.9465 -46.9465 -19.0546 -19.0546 -18.8785 -18.8785 -18.8768 -18.8768 -0.4678 -0.4678 0.3873 0.3873 0.3878 0.3878 6.5809 6.5809 9.6532 9.6532 9.8727 9.8727 9.8833 9.8833 k = 0.4167 0.4167 0.4167 ( 2905 PWs) bands (ev): -95.6890 -95.6890 -46.9463 -46.9463 -19.0549 -19.0549 -18.8788 -18.8788 -18.8773 -18.8773 -0.3867 -0.3867 0.3680 0.3680 0.3686 0.3686 6.5347 6.5347 9.6141 9.6141 9.8165 9.8165 9.8273 9.8273 k = 0.4226 0.4226 0.4226 ( 2911 PWs) bands (ev): -95.6891 -95.6891 -46.9462 -46.9462 -19.0553 -19.0553 -18.8791 -18.8791 -18.8778 -18.8778 -0.3089 -0.3089 0.3502 0.3502 0.3507 0.3507 6.4881 6.4881 9.5805 9.5805 9.7643 9.7643 9.7750 9.7750 k = 0.4286 0.4286 0.4286 ( 2911 PWs) bands (ev): -95.6890 -95.6890 -46.9461 -46.9461 -19.0557 -19.0557 -18.8793 -18.8793 -18.8782 -18.8782 -0.2349 -0.2349 0.3336 0.3336 0.3341 0.3341 6.4415 6.4415 9.5518 9.5518 9.7158 9.7158 9.7266 9.7266 k = 0.4345 0.4345 0.4345 ( 2905 PWs) bands (ev): -95.6890 -95.6890 -46.9460 -46.9460 -19.0560 -19.0560 -18.8796 -18.8796 -18.8786 -18.8786 -0.1648 -0.1648 0.3185 0.3185 0.3189 0.3189 6.3956 6.3956 9.5277 9.5277 9.6713 9.6713 9.6821 9.6821 k = 0.4405 0.4405 0.4405 ( 2914 PWs) bands (ev): -95.6890 -95.6890 -46.9459 -46.9459 -19.0563 -19.0563 -18.8798 -18.8798 -18.8790 -18.8790 -0.0992 -0.0992 0.3046 0.3046 0.3050 0.3050 6.3510 6.3510 9.5076 9.5076 9.6305 9.6305 9.6413 9.6413 k = 0.4464 0.4464 0.4464 ( 2914 PWs) bands (ev): -95.6890 -95.6890 -46.9459 -46.9459 -19.0566 -19.0566 -18.8800 -18.8800 -18.8793 -18.8793 -0.0383 -0.0383 0.2921 0.2921 0.2925 0.2925 6.3083 6.3083 9.4911 9.4911 9.5937 9.5937 9.6045 9.6045 k = 0.4524 0.4524 0.4524 ( 2914 PWs) bands (ev): -95.6890 -95.6890 -46.9458 -46.9458 -19.0568 -19.0568 -18.8802 -18.8802 -18.8796 -18.8796 0.0174 0.0174 0.2809 0.2809 0.2813 0.2813 6.2681 6.2681 9.4777 9.4777 9.5608 9.5608 9.5715 9.5715 k = 0.4583 0.4583 0.4583 ( 2908 PWs) bands (ev): -95.6890 -95.6890 -46.9457 -46.9457 -19.0570 -19.0570 -18.8803 -18.8803 -18.8799 -18.8799 0.0676 0.0676 0.2711 0.2711 0.2714 0.2714 6.2310 6.2310 9.4670 9.4670 9.5319 9.5319 9.5424 9.5424 k = 0.4643 0.4643 0.4643 ( 2908 PWs) bands (ev): -95.6890 -95.6890 -46.9457 -46.9457 -19.0572 -19.0572 -18.8805 -18.8805 -18.8801 -18.8801 0.1120 0.1120 0.2625 0.2625 0.2629 0.2629 6.1976 6.1976 9.4584 9.4584 9.5070 9.5070 9.5171 9.5171 k = 0.4702 0.4702 0.4702 ( 2902 PWs) bands (ev): -95.6890 -95.6890 -46.9456 -46.9456 -19.0573 -19.0573 -18.8806 -18.8806 -18.8803 -18.8803 0.1501 0.1501 0.2553 0.2553 0.2556 0.2556 6.1683 6.1683 9.4514 9.4514 9.4862 9.4862 9.4957 9.4957 k = 0.4762 0.4762 0.4762 ( 2884 PWs) bands (ev): -95.6890 -95.6890 -46.9456 -46.9456 -19.0574 -19.0574 -18.8806 -18.8806 -18.8804 -18.8804 0.1818 0.1818 0.2494 0.2494 0.2497 0.2497 6.1437 6.1437 9.4456 9.4456 9.4698 9.4698 9.4782 9.4782 k = 0.4821 0.4821 0.4821 ( 2872 PWs) bands (ev): -95.6890 -95.6890 -46.9455 -46.9455 -19.0574 -19.0574 -18.8806 -18.8806 -18.8805 -18.8805 0.2067 0.2067 0.2449 0.2449 0.2451 0.2451 6.1242 6.1242 9.4403 9.4403 9.4582 9.4582 9.4646 9.4646 k = 0.4881 0.4881 0.4881 ( 2872 PWs) bands (ev): -95.6890 -95.6890 -46.9455 -46.9455 -19.0575 -19.0575 -18.8806 -18.8806 -18.8806 -18.8806 0.2246 0.2246 0.2416 0.2416 0.2418 0.2418 6.1100 6.1100 9.4351 9.4351 9.4513 9.4513 9.4549 9.4549 k = 0.4940 0.4940 0.4940 ( 2872 PWs) bands (ev): -95.6890 -95.6890 -46.9455 -46.9455 -19.0575 -19.0575 -18.8807 -18.8807 -18.8807 -18.8807 0.2355 0.2355 0.2396 0.2396 0.2399 0.2399 6.1014 6.1014 9.4313 9.4313 9.4481 9.4481 9.4491 9.4491 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -95.6890 -95.6890 -46.9455 -46.9455 -19.0576 -19.0576 -18.8807 -18.8807 -18.8807 -18.8807 0.2388 0.2388 0.2392 0.2392 0.2392 0.2392 6.0985 6.0985 9.4298 9.4298 9.4471 9.4471 9.4471 9.4471 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -95.6890 -95.6890 -46.9455 -46.9455 -19.0576 -19.0576 -18.8807 -18.8807 -18.8807 -18.8807 0.2388 0.2388 0.2392 0.2392 0.2392 0.2392 6.0985 6.0985 9.4298 9.4298 9.4471 9.4471 9.4471 9.4471 k = 0.4928 0.5000 0.4928 ( 2872 PWs) bands (ev): -95.6890 -95.6890 -46.9455 -46.9455 -19.0575 -19.0575 -18.8807 -18.8807 -18.8807 -18.8807 0.2362 0.2362 0.2383 0.2383 0.2404 0.2404 6.1013 6.1013 9.4311 9.4311 9.4475 9.4475 9.4497 9.4497 k = 0.4855 0.5000 0.4855 ( 2872 PWs) bands (ev): -95.6890 -95.6890 -46.9455 -46.9455 -19.0575 -19.0575 -18.8807 -18.8807 -18.8806 -18.8806 0.2276 0.2276 0.2361 0.2361 0.2445 0.2445 6.1099 6.1099 9.4337 9.4337 9.4493 9.4493 9.4582 9.4582 k = 0.4783 0.5000 0.4783 ( 2872 PWs) bands (ev): -95.6890 -95.6890 -46.9455 -46.9455 -19.0574 -19.0574 -18.8807 -18.8807 -18.8804 -18.8804 0.2133 0.2133 0.2324 0.2324 0.2512 0.2512 6.1239 6.1239 9.4351 9.4351 9.4537 9.4537 9.4737 9.4737 k = 0.4710 0.5000 0.4710 ( 2884 PWs) bands (ev): -95.6890 -95.6890 -46.9456 -46.9456 -19.0574 -19.0574 -18.8808 -18.8808 -18.8802 -18.8802 0.1935 0.1935 0.2272 0.2272 0.2606 0.2606 6.1434 6.1434 9.4347 9.4347 9.4614 9.4614 9.4966 9.4966 k = 0.4638 0.5000 0.4638 ( 2896 PWs) bands (ev): -95.6890 -95.6890 -46.9456 -46.9456 -19.0573 -19.0573 -18.8808 -18.8808 -18.8800 -18.8800 0.1684 0.1684 0.2205 0.2205 0.2727 0.2727 6.1680 6.1680 9.4333 9.4333 9.4718 9.4718 9.5267 9.5267 k = 0.4565 0.5000 0.4565 ( 2904 PWs) bands (ev): -95.6890 -95.6890 -46.9457 -46.9457 -19.0572 -19.0572 -18.8809 -18.8809 -18.8797 -18.8797 0.1382 0.1382 0.2123 0.2123 0.2874 0.2874 6.1975 6.1975 9.4313 9.4313 9.4849 9.4849 9.5638 9.5638 k = 0.4493 0.5000 0.4493 ( 2916 PWs) bands (ev): -95.6890 -95.6890 -46.9457 -46.9457 -19.0570 -19.0570 -18.8809 -18.8809 -18.8793 -18.8793 0.1031 0.1031 0.2026 0.2026 0.3049 0.3049 6.2315 6.2315 9.4292 9.4292 9.5005 9.5005 9.6080 9.6080 k = 0.4420 0.5000 0.4420 ( 2916 PWs) bands (ev): -95.6890 -95.6890 -46.9458 -46.9458 -19.0568 -19.0568 -18.8810 -18.8810 -18.8789 -18.8789 0.0635 0.0635 0.1914 0.1914 0.3250 0.3250 6.2697 6.2697 9.4273 9.4273 9.5185 9.5185 9.6593 9.6593 k = 0.4348 0.5000 0.4348 ( 2912 PWs) bands (ev): -95.6890 -95.6890 -46.9458 -46.9458 -19.0566 -19.0566 -18.8810 -18.8810 -18.8783 -18.8783 0.0197 0.0197 0.1787 0.1787 0.3478 0.3478 6.3116 6.3116 9.4258 9.4258 9.5390 9.5390 9.7177 9.7177 k = 0.4275 0.5000 0.4275 ( 2908 PWs) bands (ev): -95.6890 -95.6890 -46.9459 -46.9459 -19.0563 -19.0563 -18.8811 -18.8811 -18.8777 -18.8777 -0.0280 -0.0280 0.1646 0.1646 0.3733 0.3733 6.3569 6.3569 9.4249 9.4249 9.5619 9.5619 9.7833 9.7833 k = 0.4203 0.5000 0.4203 ( 2912 PWs) bands (ev): -95.6890 -95.6890 -46.9460 -46.9460 -19.0561 -19.0561 -18.8811 -18.8811 -18.8771 -18.8771 -0.0793 -0.0793 0.1489 0.1489 0.4014 0.4014 6.4051 6.4051 9.4250 9.4250 9.5872 9.5872 9.8562 9.8562 k = 0.4130 0.5000 0.4130 ( 2912 PWs) bands (ev): -95.6890 -95.6890 -46.9461 -46.9461 -19.0558 -19.0558 -18.8812 -18.8812 -18.8764 -18.8764 -0.1338 -0.1338 0.1318 0.1318 0.4322 0.4322 6.4559 6.4559 9.4263 9.4263 9.6149 9.6149 9.9363 9.9363 k = 0.4058 0.5000 0.4058 ( 2908 PWs) bands (ev): -95.6890 -95.6890 -46.9462 -46.9462 -19.0555 -19.0555 -18.8812 -18.8812 -18.8757 -18.8757 -0.1912 -0.1912 0.1132 0.1132 0.4656 0.4656 6.5089 6.5089 9.4290 9.4290 9.6451 9.6451 10.0237 10.0237 k = 0.3986 0.5000 0.3986 ( 2916 PWs) bands (ev): -95.6891 -95.6891 -46.9463 -46.9463 -19.0552 -19.0552 -18.8813 -18.8813 -18.8749 -18.8749 -0.2512 -0.2512 0.0931 0.0931 0.5017 0.5017 6.5637 6.5637 9.4335 9.4335 9.6777 9.6777 10.1184 10.1184 k = 0.3913 0.5000 0.3913 ( 2916 PWs) bands (ev): -95.6891 -95.6891 -46.9464 -46.9464 -19.0548 -19.0548 -18.8813 -18.8813 -18.8740 -18.8740 -0.3134 -0.3134 0.0716 0.0716 0.5405 0.5405 6.6199 6.6199 9.4399 9.4399 9.7128 9.7128 10.2205 10.2205 k = 0.3841 0.5000 0.3841 ( 2916 PWs) bands (ev): -95.6891 -95.6891 -46.9466 -46.9466 -19.0545 -19.0545 -18.8814 -18.8814 -18.8731 -18.8731 -0.3775 -0.3775 0.0486 0.0486 0.5819 0.5819 6.6774 6.6774 9.4484 9.4484 9.7503 9.7503 10.3298 10.3298 k = 0.3768 0.5000 0.3768 ( 2926 PWs) bands (ev): -95.6891 -95.6891 -46.9467 -46.9467 -19.0541 -19.0541 -18.8814 -18.8814 -18.8722 -18.8722 -0.4433 -0.4433 0.0243 0.0243 0.6259 0.6259 6.7358 6.7358 9.4594 9.4594 9.7902 9.7902 10.4464 10.4464 k = 0.3696 0.5000 0.3696 ( 2926 PWs) bands (ev): -95.6891 -95.6891 -46.9468 -46.9468 -19.0537 -19.0537 -18.8814 -18.8814 -18.8712 -18.8712 -0.5105 -0.5105 -0.0014 -0.0014 0.6725 0.6725 6.7948 6.7948 9.4730 9.4730 9.8326 9.8326 10.5701 10.5701 k = 0.3623 0.5000 0.3623 ( 2930 PWs) bands (ev): -95.6891 -95.6891 -46.9470 -46.9470 -19.0533 -19.0533 -18.8815 -18.8815 -18.8701 -18.8701 -0.5788 -0.5788 -0.0284 -0.0284 0.7217 0.7217 6.8544 6.8544 9.4894 9.4894 9.8775 9.8775 10.7009 10.7009 k = 0.3551 0.5000 0.3551 ( 2926 PWs) bands (ev): -95.6891 -95.6891 -46.9471 -46.9471 -19.0529 -19.0529 -18.8815 -18.8815 -18.8690 -18.8690 -0.6480 -0.6480 -0.0568 -0.0568 0.7736 0.7736 6.9143 6.9143 9.5087 9.5087 9.9248 9.9248 10.8387 10.8387 k = 0.3478 0.5000 0.3478 ( 2926 PWs) bands (ev): -95.6891 -95.6891 -46.9473 -46.9473 -19.0524 -19.0524 -18.8814 -18.8814 -18.8678 -18.8678 -0.7178 -0.7178 -0.0864 -0.0864 0.8280 0.8280 6.9744 6.9744 9.5312 9.5312 9.9746 9.9746 10.9833 10.9833 k = 0.3406 0.5000 0.3406 ( 2922 PWs) bands (ev): -95.6891 -95.6891 -46.9475 -46.9475 -19.0520 -19.0520 -18.8814 -18.8814 -18.8666 -18.8666 -0.7880 -0.7880 -0.1172 -0.1172 0.8850 0.8850 7.0346 7.0346 9.5570 9.5570 10.0269 10.0269 11.1345 11.1345 k = 0.3333 0.5000 0.3333 ( 2922 PWs) bands (ev): -95.6891 -95.6891 -46.9476 -46.9476 -19.0516 -19.0516 -18.8814 -18.8814 -18.8653 -18.8653 -0.8585 -0.8585 -0.1492 -0.1492 0.9446 0.9446 7.0949 7.0949 9.5862 9.5862 10.0817 10.0817 11.2923 11.2923 k = 0.3261 0.5000 0.3261 ( 2906 PWs) bands (ev): -95.6891 -95.6891 -46.9478 -46.9478 -19.0511 -19.0511 -18.8813 -18.8813 -18.8640 -18.8640 -0.9290 -0.9290 -0.1822 -0.1822 1.0067 1.0067 7.1551 7.1551 9.6190 9.6190 10.1389 10.1389 11.4564 11.4564 k = 0.3188 0.5000 0.3188 ( 2906 PWs) bands (ev): -95.6891 -95.6891 -46.9480 -46.9480 -19.0506 -19.0506 -18.8812 -18.8812 -18.8627 -18.8627 -0.9995 -0.9995 -0.2163 -0.2163 1.0714 1.0714 7.2153 7.2153 9.6553 9.6553 10.1987 10.1987 11.6266 11.6266 k = 0.3116 0.5000 0.3116 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9481 -46.9481 -19.0501 -19.0501 -18.8811 -18.8811 -18.8613 -18.8613 -1.0696 -1.0696 -0.2514 -0.2514 1.1385 1.1385 7.2755 7.2755 9.6954 9.6954 10.2609 10.2609 11.8029 11.8029 k = 0.3043 0.5000 0.3043 ( 2912 PWs) bands (ev): -95.6891 -95.6891 -46.9483 -46.9483 -19.0497 -19.0497 -18.8810 -18.8810 -18.8599 -18.8599 -1.1394 -1.1394 -0.2873 -0.2873 1.2082 1.2082 7.3355 7.3355 9.7391 9.7391 10.3257 10.3257 11.9849 11.9849 k = 0.2971 0.5000 0.2971 ( 2912 PWs) bands (ev): -95.6891 -95.6891 -46.9485 -46.9485 -19.0492 -19.0492 -18.8809 -18.8809 -18.8585 -18.8585 -1.2086 -1.2086 -0.3241 -0.3241 1.2804 1.2804 7.3955 7.3955 9.7867 9.7867 10.3930 10.3930 12.1724 12.1724 k = 0.2899 0.5000 0.2899 ( 2900 PWs) bands (ev): -95.6891 -95.6891 -46.9487 -46.9487 -19.0488 -19.0488 -18.8807 -18.8807 -18.8570 -18.8570 -1.2771 -1.2771 -0.3616 -0.3616 1.3550 1.3550 7.4555 7.4555 9.8382 9.8382 10.4628 10.4628 12.3654 12.3654 k = 0.2826 0.5000 0.2826 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9489 -46.9489 -19.0483 -19.0483 -18.8806 -18.8806 -18.8555 -18.8555 -1.3448 -1.3448 -0.3997 -0.3997 1.4320 1.4320 7.5153 7.5153 9.8934 9.8934 10.5351 10.5351 12.5635 12.5635 k = 0.2754 0.5000 0.2754 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9491 -46.9491 -19.0479 -19.0479 -18.8804 -18.8804 -18.8540 -18.8540 -1.4117 -1.4117 -0.4384 -0.4384 1.5115 1.5115 7.5752 7.5752 9.9526 9.9526 10.6100 10.6100 12.7666 12.7666 k = 0.2681 0.5000 0.2681 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9493 -46.9493 -19.0474 -19.0474 -18.8802 -18.8802 -18.8524 -18.8524 -1.4775 -1.4775 -0.4776 -0.4776 1.5933 1.5933 7.6350 7.6350 10.0156 10.0156 10.6874 10.6874 12.9744 12.9744 k = 0.2609 0.5000 0.2609 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9495 -46.9495 -19.0470 -19.0470 -18.8799 -18.8799 -18.8509 -18.8509 -1.5423 -1.5423 -0.5172 -0.5172 1.6775 1.6775 7.6947 7.6947 10.0824 10.0824 10.7674 10.7674 13.1868 13.1868 k = 0.2536 0.5000 0.2536 ( 2892 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0466 -19.0466 -18.8796 -18.8796 -18.8493 -18.8493 -1.6060 -1.6060 -0.5570 -0.5570 1.7640 1.7640 7.7545 7.7545 10.1531 10.1531 10.8499 10.8499 13.4036 13.4036 k = 0.2464 0.5000 0.2464 ( 2892 PWs) bands (ev): -95.6891 -95.6891 -46.9499 -46.9499 -19.0462 -19.0462 -18.8793 -18.8793 -18.8477 -18.8477 -1.6684 -1.6684 -0.5971 -0.5971 1.8527 1.8527 7.8143 7.8143 10.2275 10.2275 10.9350 10.9350 13.6245 13.6245 k = 0.2391 0.5000 0.2391 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9500 -46.9500 -19.0458 -19.0458 -18.8790 -18.8790 -18.8461 -18.8461 -1.7295 -1.7295 -0.6372 -0.6372 1.9437 1.9437 7.8740 7.8740 10.3056 10.3056 11.0226 11.0226 13.8493 13.8493 k = 0.2319 0.5000 0.2319 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9502 -46.9502 -19.0454 -19.0454 -18.8787 -18.8787 -18.8445 -18.8445 -1.7893 -1.7893 -0.6773 -0.6773 2.0369 2.0369 7.9337 7.9337 10.3874 10.3874 11.1128 11.1128 14.0779 14.0779 k = 0.2246 0.5000 0.2246 ( 2892 PWs) bands (ev): -95.6891 -95.6891 -46.9504 -46.9504 -19.0450 -19.0450 -18.8783 -18.8783 -18.8429 -18.8429 -1.8477 -1.8477 -0.7174 -0.7174 2.1322 2.1322 7.9934 7.9934 10.4729 10.4729 11.2056 11.2056 14.3099 14.3099 k = 0.2174 0.5000 0.2174 ( 2900 PWs) bands (ev): -95.6891 -95.6891 -46.9506 -46.9506 -19.0447 -19.0447 -18.8780 -18.8780 -18.8413 -18.8413 -1.9046 -1.9046 -0.7572 -0.7572 2.2295 2.2295 8.0530 8.0530 10.5618 10.5618 11.3010 11.3010 14.2767 14.2767 k = 0.2101 0.5000 0.2101 ( 2900 PWs) bands (ev): -95.6891 -95.6891 -46.9508 -46.9508 -19.0444 -19.0444 -18.8776 -18.8776 -18.8398 -18.8398 -1.9599 -1.9599 -0.7968 -0.7968 2.3289 2.3289 8.1125 8.1125 10.6542 10.6542 11.3990 11.3990 14.0369 14.0369 k = 0.2029 0.5000 0.2029 ( 2892 PWs) bands (ev): -95.6891 -95.6891 -46.9510 -46.9510 -19.0441 -19.0441 -18.8772 -18.8772 -18.8381 -18.8381 -2.0137 -2.0137 -0.8360 -0.8360 2.4302 2.4302 8.1718 8.1718 10.7500 10.7500 11.4995 11.4995 13.7994 13.7994 k = 0.1957 0.5000 0.1957 ( 2892 PWs) bands (ev): -95.6891 -95.6891 -46.9512 -46.9512 -19.0438 -19.0438 -18.8767 -18.8767 -18.8366 -18.8366 -2.0660 -2.0660 -0.8747 -0.8747 2.5334 2.5334 8.2310 8.2310 10.8491 10.8491 11.6027 11.6027 13.5642 13.5642 k = 0.1884 0.5000 0.1884 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9514 -46.9514 -19.0435 -19.0435 -18.8763 -18.8763 -18.8350 -18.8350 -2.1165 -2.1165 -0.9128 -0.9128 2.6383 2.6383 8.2899 8.2899 10.9513 10.9513 11.7084 11.7084 13.3315 13.3315 k = 0.1812 0.5000 0.1812 ( 2896 PWs) bands (ev): -95.6891 -95.6891 -46.9516 -46.9516 -19.0432 -19.0432 -18.8758 -18.8758 -18.8335 -18.8335 -2.1654 -2.1654 -0.9503 -0.9503 2.7449 2.7449 8.3485 8.3485 11.0566 11.0566 11.8168 11.8168 13.1016 13.1016 k = 0.1739 0.5000 0.1739 ( 2884 PWs) bands (ev): -95.6891 -95.6891 -46.9517 -46.9517 -19.0429 -19.0429 -18.8753 -18.8753 -18.8319 -18.8319 -2.2126 -2.2126 -0.9871 -0.9871 2.8531 2.8531 8.4067 8.4067 11.1648 11.1648 11.9277 11.9277 12.8745 12.8745 k = 0.1667 0.5000 0.1667 ( 2880 PWs) bands (ev): -95.6891 -95.6891 -46.9519 -46.9519 -19.0427 -19.0427 -18.8748 -18.8748 -18.8304 -18.8304 -2.2580 -2.2580 -1.0230 -1.0230 2.9627 2.9627 8.4644 8.4644 11.2759 11.2759 12.0412 12.0412 12.6505 12.6505 k = 0.1594 0.5000 0.1594 ( 2886 PWs) bands (ev): -95.6891 -95.6891 -46.9521 -46.9521 -19.0425 -19.0425 -18.8744 -18.8744 -18.8289 -18.8289 -2.3017 -2.3017 -1.0581 -1.0581 3.0735 3.0735 8.5214 8.5214 11.3896 11.3896 12.1573 12.1573 12.4298 12.4298 k = 0.1522 0.5000 0.1522 ( 2894 PWs) bands (ev): -95.6891 -95.6891 -46.9522 -46.9522 -19.0424 -19.0424 -18.8739 -18.8739 -18.8275 -18.8275 -2.3435 -2.3435 -1.0921 -1.0921 3.1855 3.1855 8.5778 8.5778 11.5058 11.5058 12.2126 12.2126 12.2760 12.2760 k = 0.1449 0.5000 0.1449 ( 2902 PWs) bands (ev): -95.6891 -95.6891 -46.9524 -46.9524 -19.0422 -19.0422 -18.8734 -18.8734 -18.8262 -18.8262 -2.3836 -2.3836 -1.1251 -1.1251 3.2983 3.2983 8.6333 8.6333 11.6244 11.6244 11.9991 11.9991 12.3972 12.3972 k = 0.1377 0.5000 0.1377 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9526 -46.9526 -19.0420 -19.0420 -18.8729 -18.8729 -18.8248 -18.8248 -2.4218 -2.4218 -1.1570 -1.1570 3.4119 3.4119 8.6879 8.6879 11.7451 11.7451 11.7895 11.7895 12.5210 12.5210 k = 0.1304 0.5000 0.1304 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9527 -46.9527 -19.0419 -19.0419 -18.8724 -18.8724 -18.8235 -18.8235 -2.4581 -2.4581 -1.1876 -1.1876 3.5259 3.5259 8.7414 8.7414 11.5843 11.5843 11.8678 11.8678 12.6473 12.6473 k = 0.1232 0.5000 0.1232 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9529 -46.9529 -19.0418 -19.0418 -18.8720 -18.8720 -18.8222 -18.8222 -2.4926 -2.4926 -1.2170 -1.2170 3.6400 3.6400 8.7935 8.7935 11.3836 11.3836 11.9923 11.9923 12.7761 12.7761 k = 0.1159 0.5000 0.1159 ( 2906 PWs) bands (ev): -95.6891 -95.6891 -46.9530 -46.9530 -19.0417 -19.0417 -18.8715 -18.8715 -18.8210 -18.8210 -2.5252 -2.5252 -1.2451 -1.2451 3.7540 3.7540 8.8442 8.8442 11.1879 11.1879 12.1182 12.1182 12.9073 12.9073 k = 0.1087 0.5000 0.1087 ( 2898 PWs) bands (ev): -95.6891 -95.6891 -46.9531 -46.9531 -19.0415 -19.0415 -18.8710 -18.8710 -18.8199 -18.8199 -2.5559 -2.5559 -1.2717 -1.2717 3.8674 3.8674 8.8933 8.8933 10.9976 10.9976 12.2454 12.2454 13.0409 13.0409 k = 0.1014 0.5000 0.1014 ( 2892 PWs) bands (ev): -95.6891 -95.6891 -46.9532 -46.9532 -19.0414 -19.0414 -18.8706 -18.8706 -18.8187 -18.8187 -2.5846 -2.5846 -1.2969 -1.2969 3.9798 3.9798 8.9406 8.9406 10.8131 10.8131 12.3733 12.3733 13.1769 13.1769 k = 0.0942 0.5000 0.0942 ( 2892 PWs) bands (ev): -95.6891 -95.6891 -46.9534 -46.9534 -19.0413 -19.0413 -18.8702 -18.8702 -18.8177 -18.8177 -2.6114 -2.6114 -1.3206 -1.3206 4.0907 4.0907 8.9859 8.9859 10.6350 10.6350 12.5017 12.5017 13.3151 13.3151 k = 0.0870 0.5000 0.0870 ( 2884 PWs) bands (ev): -95.6891 -95.6891 -46.9535 -46.9535 -19.0413 -19.0413 -18.8697 -18.8697 -18.8167 -18.8167 -2.6363 -2.6363 -1.3428 -1.3428 4.1995 4.1995 9.0289 9.0289 10.4639 10.4639 12.6300 12.6300 13.4554 13.4554 k = 0.0797 0.5000 0.0797 ( 2884 PWs) bands (ev): -95.6891 -95.6891 -46.9536 -46.9536 -19.0412 -19.0412 -18.8693 -18.8693 -18.8158 -18.8158 -2.6592 -2.6592 -1.3633 -1.3633 4.3055 4.3055 9.0695 9.0695 10.3005 10.3005 12.7577 12.7577 13.5976 13.5976 k = 0.0725 0.5000 0.0725 ( 2880 PWs) bands (ev): -95.6891 -95.6891 -46.9537 -46.9537 -19.0411 -19.0411 -18.8690 -18.8690 -18.8150 -18.8150 -2.6802 -2.6802 -1.3822 -1.3822 4.4079 4.4079 9.1075 9.1075 10.1456 10.1456 12.8840 12.8840 13.7416 13.7416 k = 0.0652 0.5000 0.0652 ( 2880 PWs) bands (ev): -95.6891 -95.6891 -46.9537 -46.9537 -19.0411 -19.0411 -18.8686 -18.8686 -18.8142 -18.8142 -2.6992 -2.6992 -1.3995 -1.3995 4.5059 4.5059 9.1427 9.1427 10.0001 10.0001 13.0080 13.0080 13.8869 13.8869 k = 0.0580 0.5000 0.0580 ( 2884 PWs) bands (ev): -95.6891 -95.6891 -46.9538 -46.9538 -19.0411 -19.0411 -18.8684 -18.8684 -18.8135 -18.8135 -2.7162 -2.7162 -1.4150 -1.4150 4.5984 4.5984 9.1748 9.1748 9.8651 9.8651 13.1286 13.1286 14.0332 14.0332 k = 0.0507 0.5000 0.0507 ( 2884 PWs) bands (ev): -95.6891 -95.6891 -46.9539 -46.9539 -19.0410 -19.0410 -18.8681 -18.8681 -18.8129 -18.8129 -2.7312 -2.7312 -1.4287 -1.4287 4.6844 4.6844 9.2037 9.2037 9.7415 9.7415 13.2444 13.2444 14.1796 14.1796 k = 0.0435 0.5000 0.0435 ( 2884 PWs) bands (ev): -95.6891 -95.6891 -46.9539 -46.9539 -19.0410 -19.0410 -18.8679 -18.8679 -18.8124 -18.8124 -2.7442 -2.7442 -1.4407 -1.4407 4.7626 4.7626 9.2292 9.2292 9.6307 9.6307 13.3535 13.3535 14.3251 14.3251 k = 0.0362 0.5000 0.0362 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9540 -46.9540 -19.0410 -19.0410 -18.8677 -18.8677 -18.8119 -18.8119 -2.7552 -2.7552 -1.4509 -1.4509 4.8318 4.8318 9.2510 9.2510 9.5339 9.5339 13.4539 13.4539 14.4681 14.4681 k = 0.0290 0.5000 0.0290 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9540 -46.9540 -19.0410 -19.0410 -18.8675 -18.8675 -18.8115 -18.8115 -2.7643 -2.7643 -1.4592 -1.4592 4.8907 4.8907 9.2691 9.2691 9.4524 9.4524 13.5427 13.5427 14.6055 14.6055 k = 0.0217 0.5000 0.0217 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0410 -19.0410 -18.8674 -18.8674 -18.8112 -18.8112 -2.7713 -2.7713 -1.4658 -1.4658 4.9380 4.9380 9.2834 9.2834 9.3875 9.3875 13.6169 13.6169 14.7325 14.7325 k = 0.0145 0.5000 0.0145 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0410 -19.0410 -18.8673 -18.8673 -18.8110 -18.8110 -2.7763 -2.7763 -1.4704 -1.4704 4.9727 4.9727 9.2936 9.2936 9.3403 9.3403 13.6732 13.6732 14.8405 14.8405 k = 0.0072 0.5000 0.0072 ( 2884 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0409 -19.0409 -18.8672 -18.8672 -18.8109 -18.8109 -2.7793 -2.7793 -1.4732 -1.4732 4.9939 4.9939 9.2998 9.2998 9.3115 9.3115 13.7085 13.7085 14.9165 14.9165 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -95.6891 -95.6891 -46.9541 -46.9541 -19.0409 -19.0409 -18.8671 -18.8671 -18.8108 -18.8108 -2.7803 -2.7803 -1.4742 -1.4742 5.0011 5.0011 9.3013 9.3013 9.3024 9.3024 13.7206 13.7206 14.9444 14.9444 k = 0.5000 0.5000-0.0000 ( 2864 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0536 -19.0536 -18.8995 -18.8995 -18.8257 -18.8257 -0.3722 -0.3722 -0.3720 -0.3720 -0.3687 -0.3687 7.7712 7.7712 10.6244 10.6244 13.0257 13.0257 15.5605 15.5605 k = 0.5000 0.5000 0.0102 ( 2864 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0536 -19.0536 -18.8995 -18.8995 -18.8257 -18.8257 -0.3717 -0.3717 -0.3714 -0.3714 -0.3681 -0.3681 7.7725 7.7725 10.6089 10.6089 13.0439 13.0439 15.5164 15.5164 k = 0.5000 0.5000 0.0204 ( 2864 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0535 -19.0535 -18.8994 -18.8994 -18.8259 -18.8259 -0.3702 -0.3702 -0.3698 -0.3698 -0.3665 -0.3665 7.7764 7.7764 10.5638 10.5638 13.0973 13.0973 15.3999 15.3999 k = 0.5000 0.5000 0.0306 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9497 -46.9497 -19.0536 -19.0536 -18.8993 -18.8993 -18.8264 -18.8264 -0.3676 -0.3676 -0.3671 -0.3671 -0.3639 -0.3639 7.7829 7.7829 10.4927 10.4927 13.1822 13.1822 15.2397 15.2397 k = 0.5000 0.5000 0.0408 ( 2888 PWs) bands (ev): -95.6891 -95.6891 -46.9496 -46.9496 -19.0536 -19.0536 -18.8992 -18.8992 -18.8268 -18.8268 -0.3640 -0.3640 -0.3634 -0.3634 -0.3601 -0.3601 7.7919 7.7919 10.4002 10.4002 13.2939 13.2939 15.0563 15.0563 k = 0.5000 0.5000 0.0510 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9496 -46.9496 -19.0536 -19.0536 -18.8991 -18.8991 -18.8274 -18.8274 -0.3595 -0.3595 -0.3585 -0.3585 -0.3553 -0.3553 7.8035 7.8035 10.2912 10.2912 13.4277 13.4277 14.8611 14.8611 k = 0.5000 0.5000 0.0612 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9496 -46.9496 -19.0536 -19.0536 -18.8989 -18.8989 -18.8281 -18.8281 -0.3539 -0.3539 -0.3527 -0.3527 -0.3495 -0.3495 7.8177 7.8177 10.1698 10.1698 13.5794 13.5794 14.6602 14.6602 k = 0.5000 0.5000 0.0714 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9495 -46.9495 -19.0535 -19.0535 -18.8986 -18.8986 -18.8289 -18.8289 -0.3473 -0.3473 -0.3458 -0.3458 -0.3426 -0.3426 7.8344 7.8344 10.0394 10.0394 13.7456 13.7456 14.4569 14.4569 k = 0.5000 0.5000 0.0816 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9494 -46.9494 -19.0535 -19.0535 -18.8984 -18.8984 -18.8298 -18.8298 -0.3398 -0.3398 -0.3379 -0.3379 -0.3348 -0.3348 7.8535 7.8535 9.9028 9.9028 13.9234 13.9234 14.2534 14.2534 k = 0.5000 0.5000 0.0918 ( 2912 PWs) bands (ev): -95.6891 -95.6891 -46.9494 -46.9494 -19.0535 -19.0535 -18.8981 -18.8981 -18.8308 -18.8308 -0.3313 -0.3313 -0.3290 -0.3290 -0.3259 -0.3259 7.8751 7.8751 9.7619 9.7619 14.0507 14.0507 14.0584 14.0584 k = 0.5000 0.5000 0.1020 ( 2920 PWs) bands (ev): -95.6891 -95.6891 -46.9493 -46.9493 -19.0535 -19.0535 -18.8978 -18.8978 -18.8320 -18.8320 -0.3219 -0.3219 -0.3191 -0.3191 -0.3161 -0.3161 7.8992 7.8992 9.6184 9.6184 13.8497 13.8497 13.8574 13.8574 k = 0.5000 0.5000 0.1122 ( 2900 PWs) bands (ev): -95.6891 -95.6891 -46.9492 -46.9492 -19.0534 -19.0534 -18.8973 -18.8973 -18.8331 -18.8331 -0.3115 -0.3115 -0.3083 -0.3083 -0.3053 -0.3053 7.9256 7.9256 9.4735 9.4735 13.6510 13.6510 13.6587 13.6587 k = 0.5000 0.5000 0.1224 ( 2900 PWs) bands (ev): -95.6891 -95.6891 -46.9491 -46.9491 -19.0533 -19.0533 -18.8969 -18.8969 -18.8345 -18.8345 -0.3003 -0.3003 -0.2965 -0.2965 -0.2937 -0.2937 7.9543 7.9543 9.3280 9.3280 13.4549 13.4549 13.4627 13.4627 k = 0.5000 0.5000 0.1327 ( 2900 PWs) bands (ev): -95.6891 -95.6891 -46.9490 -46.9490 -19.0533 -19.0533 -18.8965 -18.8965 -18.8359 -18.8359 -0.2882 -0.2882 -0.2839 -0.2839 -0.2811 -0.2811 7.9852 7.9852 9.1828 9.1828 13.2618 13.2618 13.2697 13.2697 k = 0.5000 0.5000 0.1429 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9489 -46.9489 -19.0533 -19.0533 -18.8961 -18.8961 -18.8373 -18.8373 -0.2753 -0.2753 -0.2705 -0.2705 -0.2678 -0.2678 8.0184 8.0184 9.0383 9.0383 13.0720 13.0720 13.0799 13.0799 k = 0.5000 0.5000 0.1531 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9488 -46.9488 -19.0533 -19.0533 -18.8956 -18.8956 -18.8389 -18.8389 -0.2615 -0.2615 -0.2562 -0.2562 -0.2536 -0.2536 8.0537 8.0537 8.8951 8.8951 12.8855 12.8855 12.8936 12.8936 k = 0.5000 0.5000 0.1633 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9487 -46.9487 -19.0533 -19.0533 -18.8951 -18.8951 -18.8405 -18.8405 -0.2470 -0.2470 -0.2412 -0.2412 -0.2386 -0.2386 8.0911 8.0911 8.7534 8.7534 12.7027 12.7027 12.7109 12.7109 k = 0.5000 0.5000 0.1735 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9486 -46.9486 -19.0533 -19.0533 -18.8946 -18.8946 -18.8421 -18.8421 -0.2318 -0.2318 -0.2255 -0.2255 -0.2230 -0.2230 8.1305 8.1305 8.6138 8.6138 12.5236 12.5236 12.5319 12.5319 k = 0.5000 0.5000 0.1837 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9485 -46.9485 -19.0533 -19.0533 -18.8940 -18.8940 -18.8438 -18.8438 -0.2159 -0.2159 -0.2091 -0.2091 -0.2067 -0.2067 8.1717 8.1717 8.4763 8.4763 12.3485 12.3485 12.3569 12.3569 k = 0.5000 0.5000 0.1939 ( 2900 PWs) bands (ev): -95.6891 -95.6891 -46.9483 -46.9483 -19.0533 -19.0533 -18.8934 -18.8934 -18.8456 -18.8456 -0.1993 -0.1993 -0.1921 -0.1921 -0.1898 -0.1898 8.2148 8.2148 8.3412 8.3412 12.1773 12.1773 12.1858 12.1858 k = 0.5000 0.5000 0.2041 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9482 -46.9482 -19.0533 -19.0533 -18.8929 -18.8929 -18.8474 -18.8474 -0.1822 -0.1822 -0.1745 -0.1745 -0.1723 -0.1723 8.2088 8.2088 8.2595 8.2595 12.0103 12.0103 12.0189 12.0189 k = 0.5000 0.5000 0.2143 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9481 -46.9481 -19.0534 -19.0534 -18.8923 -18.8923 -18.8491 -18.8491 -0.1645 -0.1645 -0.1565 -0.1565 -0.1544 -0.1544 8.0792 8.0792 8.3058 8.3058 11.8475 11.8475 11.8563 11.8563 k = 0.5000 0.5000 0.2245 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9479 -46.9479 -19.0534 -19.0534 -18.8917 -18.8917 -18.8509 -18.8509 -0.1464 -0.1464 -0.1380 -0.1380 -0.1360 -0.1360 7.9525 7.9525 8.3536 8.3536 11.6891 11.6891 11.6980 11.6980 k = 0.5000 0.5000 0.2347 ( 2904 PWs) bands (ev): -95.6891 -95.6891 -46.9478 -46.9478 -19.0535 -19.0535 -18.8911 -18.8911 -18.8527 -18.8527 -0.1278 -0.1278 -0.1191 -0.1191 -0.1172 -0.1172 7.8289 7.8289 8.4028 8.4028 11.5352 11.5352 11.5442 11.5442 k = 0.5000 0.5000 0.2449 ( 2920 PWs) bands (ev): -95.6891 -95.6891 -46.9477 -46.9477 -19.0536 -19.0536 -18.8905 -18.8905 -18.8546 -18.8546 -0.1088 -0.1088 -0.0999 -0.0999 -0.0981 -0.0981 7.7086 7.7086 8.4531 8.4531 11.3858 11.3858 11.3949 11.3949 k = 0.5000 0.5000 0.2551 ( 2920 PWs) bands (ev): -95.6891 -95.6891 -46.9475 -46.9475 -19.0538 -19.0538 -18.8899 -18.8899 -18.8564 -18.8564 -0.0896 -0.0896 -0.0805 -0.0805 -0.0788 -0.0788 7.5917 7.5917 8.5044 8.5044 11.2411 11.2411 11.2504 11.2504 k = 0.5000 0.5000 0.2653 ( 2912 PWs) bands (ev): -95.6891 -95.6891 -46.9474 -46.9474 -19.0539 -19.0539 -18.8893 -18.8893 -18.8581 -18.8581 -0.0701 -0.0701 -0.0609 -0.0609 -0.0594 -0.0594 7.4783 7.4783 8.5567 8.5567 11.1012 11.1012 11.1106 11.1106 k = 0.5000 0.5000 0.2755 ( 2912 PWs) bands (ev): -95.6891 -95.6891 -46.9473 -46.9473 -19.0540 -19.0540 -18.8887 -18.8887 -18.8598 -18.8598 -0.0505 -0.0505 -0.0413 -0.0413 -0.0399 -0.0399 7.3685 7.3685 8.6096 8.6096 10.9661 10.9661 10.9757 10.9757 k = 0.5000 0.5000 0.2857 ( 2920 PWs) bands (ev): -95.6891 -95.6891 -46.9471 -46.9471 -19.0542 -19.0542 -18.8881 -18.8881 -18.8616 -18.8616 -0.0308 -0.0308 -0.0217 -0.0217 -0.0203 -0.0203 7.2625 7.2625 8.6630 8.6630 10.8361 10.8361 10.8458 10.8458 k = 0.5000 0.5000 0.2959 ( 2912 PWs) bands (ev): -95.6891 -95.6891 -46.9470 -46.9470 -19.0543 -19.0543 -18.8875 -18.8875 -18.8632 -18.8632 -0.0111 -0.0111 -0.0021 -0.0021 -0.0009 -0.0009 7.1603 7.1603 8.7168 8.7168 10.7112 10.7112 10.7210 10.7210 k = 0.5000 0.5000 0.3061 ( 2920 PWs) bands (ev): -95.6891 -95.6891 -46.9469 -46.9469 -19.0545 -19.0545 -18.8869 -18.8869 -18.8648 -18.8648 0.0084 0.0084 0.0172 0.0172 0.0183 0.0183 7.0621 7.0621 8.7706 8.7706 10.5914 10.5914 10.6014 10.6014 k = 0.5000 0.5000 0.3163 ( 2920 PWs) bands (ev): -95.6891 -95.6891 -46.9468 -46.9468 -19.0547 -19.0547 -18.8864 -18.8864 -18.8664 -18.8664 0.0278 0.0278 0.0363 0.0363 0.0373 0.0373 6.9680 6.9680 8.8243 8.8243 10.4770 10.4770 10.4871 10.4871 k = 0.5000 0.5000 0.3265 ( 2916 PWs) bands (ev): -95.6891 -95.6891 -46.9466 -46.9466 -19.0549 -19.0549 -18.8858 -18.8858 -18.8679 -18.8679 0.0469 0.0469 0.0551 0.0551 0.0560 0.0560 6.8781 6.8781 8.8776 8.8776 10.3680 10.3680 10.3782 10.3782 k = 0.5000 0.5000 0.3367 ( 2916 PWs) bands (ev): -95.6891 -95.6891 -46.9465 -46.9465 -19.0552 -19.0552 -18.8853 -18.8853 -18.8693 -18.8693 0.0657 0.0657 0.0734 0.0734 0.0742 0.0742 6.7926 6.7926 8.9303 8.9303 10.2645 10.2645 10.2748 10.2748 k = 0.5000 0.5000 0.3469 ( 2916 PWs) bands (ev): -95.6891 -95.6891 -46.9464 -46.9464 -19.0554 -19.0554 -18.8848 -18.8848 -18.8706 -18.8706 0.0840 0.0840 0.0912 0.0912 0.0919 0.0919 6.7115 6.7115 8.9820 8.9820 10.1667 10.1667 10.1771 10.1771 k = 0.5000 0.5000 0.3571 ( 2916 PWs) bands (ev): -95.6891 -95.6891 -46.9463 -46.9463 -19.0556 -19.0556 -18.8844 -18.8844 -18.8719 -18.8719 0.1017 0.1017 0.1084 0.1084 0.1089 0.1089 6.6349 6.6349 9.0326 9.0326 10.0745 10.0745 10.0851 10.0851 k = 0.5000 0.5000 0.3673 ( 2916 PWs) bands (ev): -95.6891 -95.6891 -46.9462 -46.9462 -19.0558 -19.0558 -18.8839 -18.8839 -18.8731 -18.8731 0.1187 0.1187 0.1248 0.1248 0.1253 0.1253 6.5631 6.5631 9.0816 9.0816 9.9882 9.9882 9.9989 9.9989 k = 0.5000 0.5000 0.3776 ( 2916 PWs) bands (ev): -95.6891 -95.6891 -46.9461 -46.9461 -19.0561 -19.0561 -18.8835 -18.8835 -18.8742 -18.8742 0.1350 0.1350 0.1405 0.1405 0.1408 0.1408 6.4960 6.4960 9.1288 9.1288 9.9079 9.9079 9.9186 9.9186 k = 0.5000 0.5000 0.3878 ( 2900 PWs) bands (ev): -95.6890 -95.6890 -46.9460 -46.9460 -19.0562 -19.0562 -18.8830 -18.8830 -18.8752 -18.8752 0.1504 0.1504 0.1553 0.1553 0.1555 0.1555 6.4338 6.4338 9.1739 9.1739 9.8336 9.8336 9.8444 9.8444 k = 0.5000 0.5000 0.3980 ( 2900 PWs) bands (ev): -95.6890 -95.6890 -46.9459 -46.9459 -19.0564 -19.0564 -18.8826 -18.8826 -18.8762 -18.8762 0.1648 0.1648 0.1691 0.1691 0.1692 0.1692 6.3766 6.3766 9.2165 9.2165 9.7654 9.7654 9.7763 9.7763 k = 0.5000 0.5000 0.4082 ( 2908 PWs) bands (ev): -95.6890 -95.6890 -46.9458 -46.9458 -19.0567 -19.0567 -18.8823 -18.8823 -18.8771 -18.8771 0.1782 0.1782 0.1818 0.1818 0.1819 0.1819 6.3245 6.3245 9.2563 9.2563 9.7034 9.7034 9.7144 9.7144 k = 0.5000 0.5000 0.4184 ( 2912 PWs) bands (ev): -95.6890 -95.6890 -46.9458 -46.9458 -19.0569 -19.0569 -18.8820 -18.8820 -18.8779 -18.8779 0.1905 0.1905 0.1934 0.1934 0.1935 0.1935 6.2776 6.2776 9.2929 9.2929 9.6477 9.6477 9.6587 9.6587 k = 0.5000 0.5000 0.4286 ( 2912 PWs) bands (ev): -95.6890 -95.6890 -46.9457 -46.9457 -19.0570 -19.0570 -18.8817 -18.8817 -18.8786 -18.8786 0.2015 0.2015 0.2039 0.2039 0.2039 0.2039 6.2360 6.2360 9.3261 9.3261 9.5984 9.5984 9.6094 9.6094 k = 0.5000 0.5000 0.4388 ( 2904 PWs) bands (ev): -95.6890 -95.6890 -46.9457 -46.9457 -19.0572 -19.0572 -18.8814 -18.8814 -18.8791 -18.8791 0.2112 0.2112 0.2130 0.2130 0.2131 0.2131 6.1998 6.1998 9.3556 9.3556 9.5555 9.5555 9.5665 9.5665 k = 0.5000 0.5000 0.4490 ( 2896 PWs) bands (ev): -95.6890 -95.6890 -46.9456 -46.9456 -19.0573 -19.0573 -18.8812 -18.8812 -18.8796 -18.8796 0.2196 0.2196 0.2208 0.2208 0.2210 0.2210 6.1690 6.1690 9.3810 9.3810 9.5192 9.5192 9.5302 9.5302 k = 0.5000 0.5000 0.4592 ( 2888 PWs) bands (ev): -95.6890 -95.6890 -46.9456 -46.9456 -19.0574 -19.0574 -18.8810 -18.8810 -18.8800 -18.8800 0.2265 0.2265 0.2273 0.2273 0.2275 0.2275 6.1437 6.1437 9.4020 9.4020 9.4896 9.4896 9.5003 9.5003 k = 0.5000 0.5000 0.4694 ( 2872 PWs) bands (ev): -95.6890 -95.6890 -46.9455 -46.9455 -19.0574 -19.0574 -18.8809 -18.8809 -18.8803 -18.8803 0.2319 0.2319 0.2324 0.2324 0.2326 0.2326 6.1239 6.1239 9.4181 9.4181 9.4670 9.4670 9.4771 9.4771 k = 0.5000 0.5000 0.4796 ( 2872 PWs) bands (ev): -95.6890 -95.6890 -46.9455 -46.9455 -19.0575 -19.0575 -18.8808 -18.8808 -18.8805 -18.8805 0.2358 0.2358 0.2362 0.2362 0.2363 0.2363 6.1098 6.1098 9.4284 9.4284 9.4521 9.4521 9.4604 9.4604 k = 0.5000 0.5000 0.4898 ( 2872 PWs) bands (ev): -95.6890 -95.6890 -46.9455 -46.9455 -19.0575 -19.0575 -18.8807 -18.8807 -18.8806 -18.8806 0.2381 0.2381 0.2384 0.2384 0.2385 0.2385 6.1013 6.1013 9.4308 9.4308 9.4471 9.4471 9.4504 9.4504 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -95.6890 -95.6890 -46.9455 -46.9455 -19.0576 -19.0576 -18.8807 -18.8807 -18.8807 -18.8807 0.2388 0.2388 0.2392 0.2392 0.2392 0.2392 6.0985 6.0985 9.4298 9.4298 9.4471 9.4471 9.4471 9.4471 Writing output data file NaBeH3.save init_run : 0.12s CPU 0.24s WALL ( 1 calls) electrons : 31.79s CPU 32.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 31.78s CPU 32.63s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 375 calls) cegterg : 28.70s CPU 29.27s WALL ( 378 calls) Called by sum_band: Called by *egterg: h_psi : 14.88s CPU 15.24s WALL ( 4979 calls) s_psi : 0.23s CPU 0.22s WALL ( 4979 calls) g_psi : 0.04s CPU 0.06s WALL ( 4226 calls) cdiaghg : 13.36s CPU 13.56s WALL ( 4601 calls) cegterg:over : 0.99s CPU 1.00s WALL ( 4226 calls) cegterg:upda : 0.76s CPU 0.80s WALL ( 4226 calls) cegterg:last : 0.39s CPU 0.41s WALL ( 913 calls) cdiaghg:chol : 0.69s CPU 0.68s WALL ( 4601 calls) cdiaghg:inve : 0.26s CPU 0.26s WALL ( 4601 calls) cdiaghg:para : 0.93s CPU 0.86s WALL ( 9202 calls) Called by h_psi: h_psi:vloc : 14.12s CPU 14.50s WALL ( 4979 calls) h_psi:vnl : 0.72s CPU 0.71s WALL ( 4979 calls) add_vuspsi : 0.22s CPU 0.27s WALL ( 4979 calls) General routines calbec : 0.47s CPU 0.43s WALL ( 4979 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 12.73s CPU 13.07s WALL ( 288876 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.10s WALL ( 750 calls) Parallel routines fft_scatter : 6.72s CPU 6.73s WALL ( 288899 calls) PWSCF : 39.49s CPU 48.74s WALL This run was terminated on: 14:25:53 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=