Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:21 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: ./IN.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 48 26 8 1520 608 102 Max 49 27 9 1525 623 106 Sum 1749 949 293 54795 22143 3743 bravais-lattice index = 14 lattice parameter (alat) = 8.2581 a.u. unit-cell volume = 563.1717 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.258103 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 I 7.00 126.90450 I( 1.00) N 5.00 14.00670 N( 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= 279 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 2) = ( 0.0000000 0.0138889 -0.0000000), wk = 0.0035842 k( 3) = ( 0.0000000 0.0277778 -0.0000000), wk = 0.0035842 k( 4) = ( 0.0000000 0.0416667 -0.0000000), wk = 0.0035842 k( 5) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0035842 k( 6) = ( 0.0000000 0.0694444 -0.0000000), wk = 0.0035842 k( 7) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0035842 k( 8) = ( 0.0000000 0.0972222 -0.0000000), wk = 0.0035842 k( 9) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0035842 k( 10) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0035842 k( 11) = ( 0.0000000 0.1388889 -0.0000000), wk = 0.0035842 k( 12) = ( 0.0000000 0.1527778 -0.0000000), wk = 0.0035842 k( 13) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0035842 k( 14) = ( 0.0000000 0.1805556 -0.0000000), wk = 0.0035842 k( 15) = ( 0.0000000 0.1944444 -0.0000000), wk = 0.0035842 k( 16) = ( 0.0000000 0.2083333 -0.0000000), wk = 0.0035842 k( 17) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0035842 k( 18) = ( 0.0000000 0.2361111 -0.0000000), wk = 0.0035842 k( 19) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0035842 k( 20) = ( 0.0000000 0.2638889 -0.0000000), wk = 0.0035842 k( 21) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0035842 k( 22) = ( 0.0000000 0.2916667 -0.0000000), wk = 0.0035842 k( 23) = ( 0.0000000 0.3055556 -0.0000000), wk = 0.0035842 k( 24) = ( 0.0000000 0.3194444 -0.0000000), wk = 0.0035842 k( 25) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0035842 k( 26) = ( 0.0000000 0.3472222 -0.0000000), wk = 0.0035842 k( 27) = ( 0.0000000 0.3611111 -0.0000000), wk = 0.0035842 k( 28) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0035842 k( 29) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0035842 k( 30) = ( 0.0000000 0.4027778 -0.0000000), wk = 0.0035842 k( 31) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0035842 k( 32) = ( 0.0000000 0.4305556 -0.0000000), wk = 0.0035842 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0035842 k( 34) = ( 0.0000000 0.4583333 -0.0000000), wk = 0.0035842 k( 35) = ( 0.0000000 0.4722222 -0.0000000), wk = 0.0035842 k( 36) = ( 0.0000000 0.4861111 -0.0000000), wk = 0.0035842 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035842 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035842 k( 39) = ( 0.0138889 0.5000000 -0.0000000), wk = 0.0035842 k( 40) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0035842 k( 41) = ( 0.0416667 0.5000000 -0.0000000), wk = 0.0035842 k( 42) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0035842 k( 43) = ( 0.0694444 0.5000000 -0.0000000), wk = 0.0035842 k( 44) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0035842 k( 45) = ( 0.0972222 0.5000000 -0.0000000), wk = 0.0035842 k( 46) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0035842 k( 47) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0035842 k( 48) = ( 0.1388889 0.5000000 -0.0000000), wk = 0.0035842 k( 49) = ( 0.1527778 0.5000000 -0.0000000), wk = 0.0035842 k( 50) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0035842 k( 51) = ( 0.1805556 0.5000000 -0.0000000), wk = 0.0035842 k( 52) = ( 0.1944444 0.5000000 -0.0000000), wk = 0.0035842 k( 53) = ( 0.2083333 0.5000000 -0.0000000), wk = 0.0035842 k( 54) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0035842 k( 55) = ( 0.2361111 0.5000000 -0.0000000), wk = 0.0035842 k( 56) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0035842 k( 57) = ( 0.2638889 0.5000000 -0.0000000), wk = 0.0035842 k( 58) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0035842 k( 59) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0035842 k( 60) = ( 0.3055556 0.5000000 -0.0000000), wk = 0.0035842 k( 61) = ( 0.3194444 0.5000000 -0.0000000), wk = 0.0035842 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0035842 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0035842 k( 64) = ( 0.3611111 0.5000000 -0.0000000), wk = 0.0035842 k( 65) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0035842 k( 66) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0035842 k( 67) = ( 0.4027778 0.5000000 -0.0000000), wk = 0.0035842 k( 68) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0035842 k( 69) = ( 0.4305556 0.5000000 -0.0000000), wk = 0.0035842 k( 70) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0035842 k( 71) = ( 0.4583333 0.5000000 -0.0000000), wk = 0.0035842 k( 72) = ( 0.4722222 0.5000000 -0.0000000), wk = 0.0035842 k( 73) = ( 0.4861111 0.5000000 -0.0000000), wk = 0.0035842 k( 74) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035842 k( 75) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035842 k( 76) = ( 0.4901961 0.4901961 -0.0000000), wk = 0.0035842 k( 77) = ( 0.4803922 0.4803922 -0.0000000), wk = 0.0035842 k( 78) = ( 0.4705882 0.4705882 -0.0000000), wk = 0.0035842 k( 79) = ( 0.4607843 0.4607843 -0.0000000), wk = 0.0035842 k( 80) = ( 0.4509804 0.4509804 -0.0000000), wk = 0.0035842 k( 81) = ( 0.4411765 0.4411765 -0.0000000), wk = 0.0035842 k( 82) = ( 0.4313726 0.4313725 -0.0000000), wk = 0.0035842 k( 83) = ( 0.4215686 0.4215686 -0.0000000), wk = 0.0035842 k( 84) = ( 0.4117647 0.4117647 -0.0000000), wk = 0.0035842 k( 85) = ( 0.4019608 0.4019608 -0.0000000), wk = 0.0035842 k( 86) = ( 0.3921569 0.3921569 -0.0000000), wk = 0.0035842 k( 87) = ( 0.3823529 0.3823529 -0.0000000), wk = 0.0035842 k( 88) = ( 0.3725490 0.3725490 -0.0000000), wk = 0.0035842 k( 89) = ( 0.3627451 0.3627451 -0.0000000), wk = 0.0035842 k( 90) = ( 0.3529412 0.3529412 -0.0000000), wk = 0.0035842 k( 91) = ( 0.3431373 0.3431372 -0.0000000), wk = 0.0035842 k( 92) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0035842 k( 93) = ( 0.3235294 0.3235294 -0.0000000), wk = 0.0035842 k( 94) = ( 0.3137255 0.3137255 -0.0000000), wk = 0.0035842 k( 95) = ( 0.3039216 0.3039216 -0.0000000), wk = 0.0035842 k( 96) = ( 0.2941177 0.2941176 -0.0000000), wk = 0.0035842 k( 97) = ( 0.2843137 0.2843137 -0.0000000), wk = 0.0035842 k( 98) = ( 0.2745098 0.2745098 -0.0000000), wk = 0.0035842 k( 99) = ( 0.2647059 0.2647059 -0.0000000), wk = 0.0035842 k( 100) = ( 0.2549020 0.2549020 -0.0000000), wk = 0.0035842 k( 101) = ( 0.2450980 0.2450980 -0.0000000), wk = 0.0035842 k( 102) = ( 0.2352941 0.2352941 -0.0000000), wk = 0.0035842 k( 103) = ( 0.2254902 0.2254902 -0.0000000), wk = 0.0035842 k( 104) = ( 0.2156863 0.2156863 -0.0000000), wk = 0.0035842 k( 105) = ( 0.2058823 0.2058823 -0.0000000), wk = 0.0035842 k( 106) = ( 0.1960784 0.1960784 -0.0000000), wk = 0.0035842 k( 107) = ( 0.1862745 0.1862745 -0.0000000), wk = 0.0035842 k( 108) = ( 0.1764706 0.1764706 -0.0000000), wk = 0.0035842 k( 109) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0035842 k( 110) = ( 0.1568627 0.1568627 -0.0000000), wk = 0.0035842 k( 111) = ( 0.1470588 0.1470588 -0.0000000), wk = 0.0035842 k( 112) = ( 0.1372549 0.1372549 -0.0000000), wk = 0.0035842 k( 113) = ( 0.1274510 0.1274510 -0.0000000), wk = 0.0035842 k( 114) = ( 0.1176471 0.1176471 -0.0000000), wk = 0.0035842 k( 115) = ( 0.1078431 0.1078431 -0.0000000), wk = 0.0035842 k( 116) = ( 0.0980392 0.0980392 -0.0000000), wk = 0.0035842 k( 117) = ( 0.0882353 0.0882353 -0.0000000), wk = 0.0035842 k( 118) = ( 0.0784314 0.0784314 -0.0000000), wk = 0.0035842 k( 119) = ( 0.0686275 0.0686275 -0.0000000), wk = 0.0035842 k( 120) = ( 0.0588235 0.0588235 -0.0000000), wk = 0.0035842 k( 121) = ( 0.0490196 0.0490196 -0.0000000), wk = 0.0035842 k( 122) = ( 0.0392157 0.0392157 -0.0000000), wk = 0.0035842 k( 123) = ( 0.0294118 0.0294118 -0.0000000), wk = 0.0035842 k( 124) = ( 0.0196078 0.0196078 -0.0000000), wk = 0.0035842 k( 125) = ( 0.0098039 0.0098039 -0.0000000), wk = 0.0035842 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 128) = ( 0.0079365 0.0079365 0.0079365), wk = 0.0035842 k( 129) = ( 0.0158730 0.0158730 0.0158730), wk = 0.0035842 k( 130) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0035842 k( 131) = ( 0.0317460 0.0317460 0.0317460), wk = 0.0035842 k( 132) = ( 0.0396825 0.0396825 0.0396825), wk = 0.0035842 k( 133) = ( 0.0476191 0.0476190 0.0476190), wk = 0.0035842 k( 134) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0035842 k( 135) = ( 0.0634921 0.0634921 0.0634921), wk = 0.0035842 k( 136) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0035842 k( 137) = ( 0.0793651 0.0793651 0.0793651), wk = 0.0035842 k( 138) = ( 0.0873016 0.0873016 0.0873016), wk = 0.0035842 k( 139) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0035842 k( 140) = ( 0.1031746 0.1031746 0.1031746), wk = 0.0035842 k( 141) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0035842 k( 142) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0035842 k( 143) = ( 0.1269841 0.1269841 0.1269841), wk = 0.0035842 k( 144) = ( 0.1349206 0.1349206 0.1349206), wk = 0.0035842 k( 145) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0035842 k( 146) = ( 0.1507937 0.1507936 0.1507936), wk = 0.0035842 k( 147) = ( 0.1587302 0.1587302 0.1587302), wk = 0.0035842 k( 148) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0035842 k( 149) = ( 0.1746032 0.1746032 0.1746032), wk = 0.0035842 k( 150) = ( 0.1825397 0.1825397 0.1825397), wk = 0.0035842 k( 151) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0035842 k( 152) = ( 0.1984127 0.1984127 0.1984127), wk = 0.0035842 k( 153) = ( 0.2063492 0.2063492 0.2063492), wk = 0.0035842 k( 154) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0035842 k( 155) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0035842 k( 156) = ( 0.2301587 0.2301587 0.2301587), wk = 0.0035842 k( 157) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0035842 k( 158) = ( 0.2460317 0.2460317 0.2460317), wk = 0.0035842 k( 159) = ( 0.2539683 0.2539683 0.2539682), wk = 0.0035842 k( 160) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0035842 k( 161) = ( 0.2698413 0.2698413 0.2698413), wk = 0.0035842 k( 162) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0035842 k( 163) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0035842 k( 164) = ( 0.2936508 0.2936508 0.2936508), wk = 0.0035842 k( 165) = ( 0.3015873 0.3015873 0.3015873), wk = 0.0035842 k( 166) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0035842 k( 167) = ( 0.3174603 0.3174603 0.3174603), wk = 0.0035842 k( 168) = ( 0.3253968 0.3253968 0.3253968), wk = 0.0035842 k( 169) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035842 k( 170) = ( 0.3412698 0.3412698 0.3412698), wk = 0.0035842 k( 171) = ( 0.3492063 0.3492063 0.3492063), wk = 0.0035842 k( 172) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0035842 k( 173) = ( 0.3650794 0.3650794 0.3650794), wk = 0.0035842 k( 174) = ( 0.3730159 0.3730159 0.3730159), wk = 0.0035842 k( 175) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0035842 k( 176) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0035842 k( 177) = ( 0.3968254 0.3968254 0.3968254), wk = 0.0035842 k( 178) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0035842 k( 179) = ( 0.4126984 0.4126984 0.4126984), wk = 0.0035842 k( 180) = ( 0.4206349 0.4206349 0.4206349), wk = 0.0035842 k( 181) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0035842 k( 182) = ( 0.4365079 0.4365079 0.4365079), wk = 0.0035842 k( 183) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0035842 k( 184) = ( 0.4523810 0.4523809 0.4523809), wk = 0.0035842 k( 185) = ( 0.4603175 0.4603175 0.4603175), wk = 0.0035842 k( 186) = ( 0.4682540 0.4682540 0.4682540), wk = 0.0035842 k( 187) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0035842 k( 188) = ( 0.4841270 0.4841270 0.4841270), wk = 0.0035842 k( 189) = ( 0.4920635 0.4920635 0.4920635), wk = 0.0035842 k( 190) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035842 k( 191) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035842 k( 192) = ( 0.4901961 0.5000000 0.4901961), wk = 0.0035842 k( 193) = ( 0.4803922 0.5000000 0.4803922), wk = 0.0035842 k( 194) = ( 0.4705882 0.5000000 0.4705882), wk = 0.0035842 k( 195) = ( 0.4607843 0.5000000 0.4607843), wk = 0.0035842 k( 196) = ( 0.4509804 0.5000000 0.4509804), wk = 0.0035842 k( 197) = ( 0.4411765 0.5000000 0.4411765), wk = 0.0035842 k( 198) = ( 0.4313726 0.5000000 0.4313725), wk = 0.0035842 k( 199) = ( 0.4215686 0.5000000 0.4215686), wk = 0.0035842 k( 200) = ( 0.4117647 0.5000000 0.4117647), wk = 0.0035842 k( 201) = ( 0.4019608 0.5000000 0.4019608), wk = 0.0035842 k( 202) = ( 0.3921569 0.5000000 0.3921569), wk = 0.0035842 k( 203) = ( 0.3823529 0.5000000 0.3823529), wk = 0.0035842 k( 204) = ( 0.3725490 0.5000000 0.3725490), wk = 0.0035842 k( 205) = ( 0.3627451 0.5000000 0.3627451), wk = 0.0035842 k( 206) = ( 0.3529412 0.5000000 0.3529412), wk = 0.0035842 k( 207) = ( 0.3431373 0.5000000 0.3431372), wk = 0.0035842 k( 208) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0035842 k( 209) = ( 0.3235294 0.5000000 0.3235294), wk = 0.0035842 k( 210) = ( 0.3137255 0.5000000 0.3137255), wk = 0.0035842 k( 211) = ( 0.3039216 0.5000000 0.3039216), wk = 0.0035842 k( 212) = ( 0.2941177 0.5000000 0.2941176), wk = 0.0035842 k( 213) = ( 0.2843137 0.5000000 0.2843137), wk = 0.0035842 k( 214) = ( 0.2745098 0.5000000 0.2745098), wk = 0.0035842 k( 215) = ( 0.2647059 0.5000000 0.2647059), wk = 0.0035842 k( 216) = ( 0.2549020 0.5000000 0.2549020), wk = 0.0035842 k( 217) = ( 0.2450980 0.5000000 0.2450980), wk = 0.0035842 k( 218) = ( 0.2352941 0.5000000 0.2352941), wk = 0.0035842 k( 219) = ( 0.2254902 0.5000000 0.2254902), wk = 0.0035842 k( 220) = ( 0.2156863 0.5000000 0.2156863), wk = 0.0035842 k( 221) = ( 0.2058823 0.5000000 0.2058823), wk = 0.0035842 k( 222) = ( 0.1960784 0.5000000 0.1960784), wk = 0.0035842 k( 223) = ( 0.1862745 0.5000000 0.1862745), wk = 0.0035842 k( 224) = ( 0.1764706 0.5000000 0.1764706), wk = 0.0035842 k( 225) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0035842 k( 226) = ( 0.1568627 0.5000000 0.1568627), wk = 0.0035842 k( 227) = ( 0.1470588 0.5000000 0.1470588), wk = 0.0035842 k( 228) = ( 0.1372549 0.5000000 0.1372549), wk = 0.0035842 k( 229) = ( 0.1274510 0.5000000 0.1274510), wk = 0.0035842 k( 230) = ( 0.1176471 0.5000000 0.1176471), wk = 0.0035842 k( 231) = ( 0.1078431 0.5000000 0.1078431), wk = 0.0035842 k( 232) = ( 0.0980392 0.5000000 0.0980392), wk = 0.0035842 k( 233) = ( 0.0882353 0.5000000 0.0882353), wk = 0.0035842 k( 234) = ( 0.0784314 0.5000000 0.0784314), wk = 0.0035842 k( 235) = ( 0.0686275 0.5000000 0.0686274), wk = 0.0035842 k( 236) = ( 0.0588235 0.5000000 0.0588235), wk = 0.0035842 k( 237) = ( 0.0490196 0.5000000 0.0490196), wk = 0.0035842 k( 238) = ( 0.0392157 0.5000000 0.0392157), wk = 0.0035842 k( 239) = ( 0.0294118 0.5000000 0.0294118), wk = 0.0035842 k( 240) = ( 0.0196078 0.5000000 0.0196078), wk = 0.0035842 k( 241) = ( 0.0098039 0.5000000 0.0098039), wk = 0.0035842 k( 242) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035842 k( 243) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035842 k( 244) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0035842 k( 245) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0035842 k( 246) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0035842 k( 247) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0035842 k( 248) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0035842 k( 249) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0035842 k( 250) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0035842 k( 251) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0035842 k( 252) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0035842 k( 253) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0035842 k( 254) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0035842 k( 255) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0035842 k( 256) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0035842 k( 257) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0035842 k( 258) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0035842 k( 259) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0035842 k( 260) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0035842 k( 261) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0035842 k( 262) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0035842 k( 263) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0035842 k( 264) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0035842 k( 265) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0035842 k( 266) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0035842 k( 267) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0035842 k( 268) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0035842 k( 269) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0035842 k( 270) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0035842 k( 271) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0035842 k( 272) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0035842 k( 273) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0035842 k( 274) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0035842 k( 275) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0035842 k( 276) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0035842 k( 277) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0035842 k( 278) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0035842 k( 279) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035842 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 2) = ( 0.0000000 0.0138889 0.0000000), wk = 0.0035842 k( 3) = ( 0.0000000 0.0277778 0.0000000), wk = 0.0035842 k( 4) = ( 0.0000000 0.0416667 0.0000000), wk = 0.0035842 k( 5) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0035842 k( 6) = ( 0.0000000 0.0694444 0.0000000), wk = 0.0035842 k( 7) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0035842 k( 8) = ( 0.0000000 0.0972222 0.0000000), wk = 0.0035842 k( 9) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0035842 k( 10) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0035842 k( 11) = ( 0.0000000 0.1388889 0.0000000), wk = 0.0035842 k( 12) = ( 0.0000000 0.1527778 0.0000000), wk = 0.0035842 k( 13) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0035842 k( 14) = ( 0.0000000 0.1805556 0.0000000), wk = 0.0035842 k( 15) = ( 0.0000000 0.1944444 0.0000000), wk = 0.0035842 k( 16) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0035842 k( 17) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0035842 k( 18) = ( 0.0000000 0.2361111 0.0000000), wk = 0.0035842 k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0035842 k( 20) = ( 0.0000000 0.2638889 0.0000000), wk = 0.0035842 k( 21) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0035842 k( 22) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0035842 k( 23) = ( 0.0000000 0.3055556 0.0000000), wk = 0.0035842 k( 24) = ( 0.0000000 0.3194444 0.0000000), wk = 0.0035842 k( 25) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0035842 k( 26) = ( 0.0000000 0.3472222 0.0000000), wk = 0.0035842 k( 27) = ( 0.0000000 0.3611111 0.0000000), wk = 0.0035842 k( 28) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0035842 k( 29) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0035842 k( 30) = ( 0.0000000 0.4027778 0.0000000), wk = 0.0035842 k( 31) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0035842 k( 32) = ( 0.0000000 0.4305556 0.0000000), wk = 0.0035842 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0035842 k( 34) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0035842 k( 35) = ( 0.0000000 0.4722222 0.0000000), wk = 0.0035842 k( 36) = ( 0.0000000 0.4861111 0.0000000), wk = 0.0035842 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035842 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035842 k( 39) = ( 0.0138889 0.5000000 0.0000000), wk = 0.0035842 k( 40) = ( 0.0277778 0.5000000 0.0000000), wk = 0.0035842 k( 41) = ( 0.0416667 0.5000000 0.0000000), wk = 0.0035842 k( 42) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0035842 k( 43) = ( 0.0694444 0.5000000 0.0000000), wk = 0.0035842 k( 44) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0035842 k( 45) = ( 0.0972222 0.5000000 0.0000000), wk = 0.0035842 k( 46) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0035842 k( 47) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0035842 k( 48) = ( 0.1388889 0.5000000 0.0000000), wk = 0.0035842 k( 49) = ( 0.1527778 0.5000000 0.0000000), wk = 0.0035842 k( 50) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0035842 k( 51) = ( 0.1805556 0.5000000 0.0000000), wk = 0.0035842 k( 52) = ( 0.1944444 0.5000000 0.0000000), wk = 0.0035842 k( 53) = ( 0.2083333 0.5000000 0.0000000), wk = 0.0035842 k( 54) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0035842 k( 55) = ( 0.2361111 0.5000000 0.0000000), wk = 0.0035842 k( 56) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0035842 k( 57) = ( 0.2638889 0.5000000 0.0000000), wk = 0.0035842 k( 58) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0035842 k( 59) = ( 0.2916667 0.5000000 0.0000000), wk = 0.0035842 k( 60) = ( 0.3055556 0.5000000 0.0000000), wk = 0.0035842 k( 61) = ( 0.3194444 0.5000000 0.0000000), wk = 0.0035842 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0035842 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0035842 k( 64) = ( 0.3611111 0.5000000 0.0000000), wk = 0.0035842 k( 65) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0035842 k( 66) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0035842 k( 67) = ( 0.4027778 0.5000000 0.0000000), wk = 0.0035842 k( 68) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0035842 k( 69) = ( 0.4305556 0.5000000 0.0000000), wk = 0.0035842 k( 70) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0035842 k( 71) = ( 0.4583333 0.5000000 0.0000000), wk = 0.0035842 k( 72) = ( 0.4722222 0.5000000 0.0000000), wk = 0.0035842 k( 73) = ( 0.4861111 0.5000000 0.0000000), wk = 0.0035842 k( 74) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035842 k( 75) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035842 k( 76) = ( 0.4901961 0.4901961 0.0000000), wk = 0.0035842 k( 77) = ( 0.4803922 0.4803922 0.0000000), wk = 0.0035842 k( 78) = ( 0.4705882 0.4705882 0.0000000), wk = 0.0035842 k( 79) = ( 0.4607843 0.4607843 0.0000000), wk = 0.0035842 k( 80) = ( 0.4509804 0.4509804 0.0000000), wk = 0.0035842 k( 81) = ( 0.4411765 0.4411765 0.0000000), wk = 0.0035842 k( 82) = ( 0.4313726 0.4313726 0.0000000), wk = 0.0035842 k( 83) = ( 0.4215686 0.4215686 0.0000000), wk = 0.0035842 k( 84) = ( 0.4117647 0.4117647 0.0000000), wk = 0.0035842 k( 85) = ( 0.4019608 0.4019608 0.0000000), wk = 0.0035842 k( 86) = ( 0.3921569 0.3921569 0.0000000), wk = 0.0035842 k( 87) = ( 0.3823529 0.3823529 0.0000000), wk = 0.0035842 k( 88) = ( 0.3725490 0.3725490 0.0000000), wk = 0.0035842 k( 89) = ( 0.3627451 0.3627451 0.0000000), wk = 0.0035842 k( 90) = ( 0.3529412 0.3529412 0.0000000), wk = 0.0035842 k( 91) = ( 0.3431373 0.3431373 0.0000000), wk = 0.0035842 k( 92) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035842 k( 93) = ( 0.3235294 0.3235294 0.0000000), wk = 0.0035842 k( 94) = ( 0.3137255 0.3137255 0.0000000), wk = 0.0035842 k( 95) = ( 0.3039216 0.3039216 0.0000000), wk = 0.0035842 k( 96) = ( 0.2941177 0.2941177 0.0000000), wk = 0.0035842 k( 97) = ( 0.2843137 0.2843137 0.0000000), wk = 0.0035842 k( 98) = ( 0.2745098 0.2745098 0.0000000), wk = 0.0035842 k( 99) = ( 0.2647059 0.2647059 0.0000000), wk = 0.0035842 k( 100) = ( 0.2549020 0.2549020 0.0000000), wk = 0.0035842 k( 101) = ( 0.2450980 0.2450980 0.0000000), wk = 0.0035842 k( 102) = ( 0.2352941 0.2352941 0.0000000), wk = 0.0035842 k( 103) = ( 0.2254902 0.2254902 0.0000000), wk = 0.0035842 k( 104) = ( 0.2156863 0.2156863 0.0000000), wk = 0.0035842 k( 105) = ( 0.2058823 0.2058823 0.0000000), wk = 0.0035842 k( 106) = ( 0.1960784 0.1960784 0.0000000), wk = 0.0035842 k( 107) = ( 0.1862745 0.1862745 0.0000000), wk = 0.0035842 k( 108) = ( 0.1764706 0.1764706 0.0000000), wk = 0.0035842 k( 109) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0035842 k( 110) = ( 0.1568627 0.1568627 0.0000000), wk = 0.0035842 k( 111) = ( 0.1470588 0.1470588 0.0000000), wk = 0.0035842 k( 112) = ( 0.1372549 0.1372549 0.0000000), wk = 0.0035842 k( 113) = ( 0.1274510 0.1274510 0.0000000), wk = 0.0035842 k( 114) = ( 0.1176471 0.1176471 0.0000000), wk = 0.0035842 k( 115) = ( 0.1078431 0.1078431 0.0000000), wk = 0.0035842 k( 116) = ( 0.0980392 0.0980392 0.0000000), wk = 0.0035842 k( 117) = ( 0.0882353 0.0882353 0.0000000), wk = 0.0035842 k( 118) = ( 0.0784314 0.0784314 0.0000000), wk = 0.0035842 k( 119) = ( 0.0686275 0.0686275 0.0000000), wk = 0.0035842 k( 120) = ( 0.0588235 0.0588235 0.0000000), wk = 0.0035842 k( 121) = ( 0.0490196 0.0490196 0.0000000), wk = 0.0035842 k( 122) = ( 0.0392157 0.0392157 0.0000000), wk = 0.0035842 k( 123) = ( 0.0294118 0.0294118 0.0000000), wk = 0.0035842 k( 124) = ( 0.0196078 0.0196078 0.0000000), wk = 0.0035842 k( 125) = ( 0.0098039 0.0098039 0.0000000), wk = 0.0035842 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 128) = ( 0.0079365 0.0079365 0.0079365), wk = 0.0035842 k( 129) = ( 0.0158730 0.0158730 0.0158730), wk = 0.0035842 k( 130) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0035842 k( 131) = ( 0.0317460 0.0317460 0.0317460), wk = 0.0035842 k( 132) = ( 0.0396825 0.0396825 0.0396825), wk = 0.0035842 k( 133) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0035842 k( 134) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0035842 k( 135) = ( 0.0634921 0.0634921 0.0634921), wk = 0.0035842 k( 136) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0035842 k( 137) = ( 0.0793651 0.0793651 0.0793651), wk = 0.0035842 k( 138) = ( 0.0873016 0.0873016 0.0873016), wk = 0.0035842 k( 139) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0035842 k( 140) = ( 0.1031746 0.1031746 0.1031746), wk = 0.0035842 k( 141) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0035842 k( 142) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0035842 k( 143) = ( 0.1269841 0.1269841 0.1269841), wk = 0.0035842 k( 144) = ( 0.1349206 0.1349206 0.1349206), wk = 0.0035842 k( 145) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0035842 k( 146) = ( 0.1507937 0.1507937 0.1507937), wk = 0.0035842 k( 147) = ( 0.1587302 0.1587302 0.1587302), wk = 0.0035842 k( 148) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0035842 k( 149) = ( 0.1746032 0.1746032 0.1746032), wk = 0.0035842 k( 150) = ( 0.1825397 0.1825397 0.1825397), wk = 0.0035842 k( 151) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0035842 k( 152) = ( 0.1984127 0.1984127 0.1984127), wk = 0.0035842 k( 153) = ( 0.2063492 0.2063492 0.2063492), wk = 0.0035842 k( 154) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0035842 k( 155) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0035842 k( 156) = ( 0.2301587 0.2301587 0.2301587), wk = 0.0035842 k( 157) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0035842 k( 158) = ( 0.2460317 0.2460317 0.2460317), wk = 0.0035842 k( 159) = ( 0.2539683 0.2539683 0.2539683), wk = 0.0035842 k( 160) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0035842 k( 161) = ( 0.2698413 0.2698413 0.2698413), wk = 0.0035842 k( 162) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0035842 k( 163) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0035842 k( 164) = ( 0.2936508 0.2936508 0.2936508), wk = 0.0035842 k( 165) = ( 0.3015873 0.3015873 0.3015873), wk = 0.0035842 k( 166) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0035842 k( 167) = ( 0.3174603 0.3174603 0.3174603), wk = 0.0035842 k( 168) = ( 0.3253968 0.3253968 0.3253968), wk = 0.0035842 k( 169) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035842 k( 170) = ( 0.3412698 0.3412698 0.3412698), wk = 0.0035842 k( 171) = ( 0.3492063 0.3492063 0.3492063), wk = 0.0035842 k( 172) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0035842 k( 173) = ( 0.3650794 0.3650794 0.3650794), wk = 0.0035842 k( 174) = ( 0.3730159 0.3730159 0.3730159), wk = 0.0035842 k( 175) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0035842 k( 176) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0035842 k( 177) = ( 0.3968254 0.3968254 0.3968254), wk = 0.0035842 k( 178) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0035842 k( 179) = ( 0.4126984 0.4126984 0.4126984), wk = 0.0035842 k( 180) = ( 0.4206349 0.4206349 0.4206349), wk = 0.0035842 k( 181) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0035842 k( 182) = ( 0.4365079 0.4365079 0.4365079), wk = 0.0035842 k( 183) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0035842 k( 184) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0035842 k( 185) = ( 0.4603175 0.4603175 0.4603175), wk = 0.0035842 k( 186) = ( 0.4682540 0.4682540 0.4682540), wk = 0.0035842 k( 187) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0035842 k( 188) = ( 0.4841270 0.4841270 0.4841270), wk = 0.0035842 k( 189) = ( 0.4920635 0.4920635 0.4920635), wk = 0.0035842 k( 190) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035842 k( 191) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035842 k( 192) = ( 0.4901961 0.5000000 0.4901961), wk = 0.0035842 k( 193) = ( 0.4803922 0.5000000 0.4803922), wk = 0.0035842 k( 194) = ( 0.4705882 0.5000000 0.4705882), wk = 0.0035842 k( 195) = ( 0.4607843 0.5000000 0.4607843), wk = 0.0035842 k( 196) = ( 0.4509804 0.5000000 0.4509804), wk = 0.0035842 k( 197) = ( 0.4411765 0.5000000 0.4411765), wk = 0.0035842 k( 198) = ( 0.4313726 0.5000000 0.4313726), wk = 0.0035842 k( 199) = ( 0.4215686 0.5000000 0.4215686), wk = 0.0035842 k( 200) = ( 0.4117647 0.5000000 0.4117647), wk = 0.0035842 k( 201) = ( 0.4019608 0.5000000 0.4019608), wk = 0.0035842 k( 202) = ( 0.3921569 0.5000000 0.3921569), wk = 0.0035842 k( 203) = ( 0.3823529 0.5000000 0.3823529), wk = 0.0035842 k( 204) = ( 0.3725490 0.5000000 0.3725490), wk = 0.0035842 k( 205) = ( 0.3627451 0.5000000 0.3627451), wk = 0.0035842 k( 206) = ( 0.3529412 0.5000000 0.3529412), wk = 0.0035842 k( 207) = ( 0.3431373 0.5000000 0.3431373), wk = 0.0035842 k( 208) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0035842 k( 209) = ( 0.3235294 0.5000000 0.3235294), wk = 0.0035842 k( 210) = ( 0.3137255 0.5000000 0.3137255), wk = 0.0035842 k( 211) = ( 0.3039216 0.5000000 0.3039216), wk = 0.0035842 k( 212) = ( 0.2941177 0.5000000 0.2941177), wk = 0.0035842 k( 213) = ( 0.2843137 0.5000000 0.2843137), wk = 0.0035842 k( 214) = ( 0.2745098 0.5000000 0.2745098), wk = 0.0035842 k( 215) = ( 0.2647059 0.5000000 0.2647059), wk = 0.0035842 k( 216) = ( 0.2549020 0.5000000 0.2549020), wk = 0.0035842 k( 217) = ( 0.2450980 0.5000000 0.2450980), wk = 0.0035842 k( 218) = ( 0.2352941 0.5000000 0.2352941), wk = 0.0035842 k( 219) = ( 0.2254902 0.5000000 0.2254902), wk = 0.0035842 k( 220) = ( 0.2156863 0.5000000 0.2156863), wk = 0.0035842 k( 221) = ( 0.2058823 0.5000000 0.2058823), wk = 0.0035842 k( 222) = ( 0.1960784 0.5000000 0.1960784), wk = 0.0035842 k( 223) = ( 0.1862745 0.5000000 0.1862745), wk = 0.0035842 k( 224) = ( 0.1764706 0.5000000 0.1764706), wk = 0.0035842 k( 225) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0035842 k( 226) = ( 0.1568627 0.5000000 0.1568627), wk = 0.0035842 k( 227) = ( 0.1470588 0.5000000 0.1470588), wk = 0.0035842 k( 228) = ( 0.1372549 0.5000000 0.1372549), wk = 0.0035842 k( 229) = ( 0.1274510 0.5000000 0.1274510), wk = 0.0035842 k( 230) = ( 0.1176471 0.5000000 0.1176471), wk = 0.0035842 k( 231) = ( 0.1078431 0.5000000 0.1078431), wk = 0.0035842 k( 232) = ( 0.0980392 0.5000000 0.0980392), wk = 0.0035842 k( 233) = ( 0.0882353 0.5000000 0.0882353), wk = 0.0035842 k( 234) = ( 0.0784314 0.5000000 0.0784314), wk = 0.0035842 k( 235) = ( 0.0686275 0.5000000 0.0686275), wk = 0.0035842 k( 236) = ( 0.0588235 0.5000000 0.0588235), wk = 0.0035842 k( 237) = ( 0.0490196 0.5000000 0.0490196), wk = 0.0035842 k( 238) = ( 0.0392157 0.5000000 0.0392157), wk = 0.0035842 k( 239) = ( 0.0294118 0.5000000 0.0294118), wk = 0.0035842 k( 240) = ( 0.0196078 0.5000000 0.0196078), wk = 0.0035842 k( 241) = ( 0.0098039 0.5000000 0.0098039), wk = 0.0035842 k( 242) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035842 k( 243) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035842 k( 244) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0035842 k( 245) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0035842 k( 246) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0035842 k( 247) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0035842 k( 248) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0035842 k( 249) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0035842 k( 250) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0035842 k( 251) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0035842 k( 252) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0035842 k( 253) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0035842 k( 254) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0035842 k( 255) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0035842 k( 256) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0035842 k( 257) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0035842 k( 258) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0035842 k( 259) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0035842 k( 260) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0035842 k( 261) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0035842 k( 262) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0035842 k( 263) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0035842 k( 264) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0035842 k( 265) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0035842 k( 266) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0035842 k( 267) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0035842 k( 268) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0035842 k( 269) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0035842 k( 270) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0035842 k( 271) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0035842 k( 272) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0035842 k( 273) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0035842 k( 274) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0035842 k( 275) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0035842 k( 276) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0035842 k( 277) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0035842 k( 278) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0035842 k( 279) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035842 Dense grid: 54795 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 22143 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 172, 20) NL pseudopotentials 0.06 Mb ( 86, 48) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1522) G-vector shells 0.00 Mb ( 324) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 172, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 48, 2, 20) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./IN.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 1.7 secs Computing kpt #: 4 total cpu time spent up to now is 1.8 secs Computing kpt #: 5 total cpu time spent up to now is 1.9 secs Computing kpt #: 6 total cpu time spent up to now is 2.0 secs Computing kpt #: 7 total cpu time spent up to now is 2.0 secs Computing kpt #: 8 total cpu time spent up to now is 2.1 secs Computing kpt #: 9 total cpu time spent up to now is 2.2 secs Computing kpt #: 10 total cpu time spent up to now is 2.3 secs Computing kpt #: 11 total cpu time spent up to now is 2.4 secs Computing kpt #: 12 total cpu time spent up to now is 2.5 secs Computing kpt #: 13 total cpu time spent up to now is 2.6 secs Computing kpt #: 14 total cpu time spent up to now is 2.7 secs Computing kpt #: 15 total cpu time spent up to now is 2.7 secs Computing kpt #: 16 total cpu time spent up to now is 2.8 secs Computing kpt #: 17 total cpu time spent up to now is 2.9 secs Computing kpt #: 18 total cpu time spent up to now is 3.0 secs Computing kpt #: 19 total cpu time spent up to now is 3.1 secs Computing kpt #: 20 total cpu time spent up to now is 3.6 secs Computing kpt #: 21 total cpu time spent up to now is 3.7 secs Computing kpt #: 22 total cpu time spent up to now is 3.8 secs Computing kpt #: 23 total cpu time spent up to now is 3.9 secs Computing kpt #: 24 total cpu time spent up to now is 4.0 secs Computing kpt #: 25 total cpu time spent up to now is 4.1 secs Computing kpt #: 26 total cpu time spent up to now is 4.2 secs Computing kpt #: 27 total cpu time spent up to now is 4.3 secs Computing kpt #: 28 total cpu time spent up to now is 4.4 secs Computing kpt #: 29 total cpu time spent up to now is 4.5 secs Computing kpt #: 30 total cpu time spent up to now is 4.6 secs Computing kpt #: 31 total cpu time spent up to now is 4.6 secs Computing kpt #: 32 total cpu time spent up to now is 4.7 secs Computing kpt #: 33 total cpu time spent up to now is 4.8 secs Computing kpt #: 34 total cpu time spent up to now is 4.9 secs Computing kpt #: 35 total cpu time spent up to now is 5.0 secs Computing kpt #: 36 total cpu time spent up to now is 5.1 secs Computing kpt #: 37 total cpu time spent up to now is 5.2 secs Computing kpt #: 38 total cpu time spent up to now is 5.3 secs Computing kpt #: 39 total cpu time spent up to now is 5.4 secs Computing kpt #: 40 total cpu time spent up to now is 5.5 secs Computing kpt #: 41 total cpu time spent up to now is 5.6 secs Computing kpt #: 42 total cpu time spent up to now is 5.7 secs Computing kpt #: 43 total cpu time spent up to now is 5.7 secs Computing kpt #: 44 total cpu time spent up to now is 5.8 secs Computing kpt #: 45 total cpu time spent up to now is 5.9 secs Computing kpt #: 46 total cpu time spent up to now is 6.0 secs Computing kpt #: 47 total cpu time spent up to now is 6.1 secs Computing kpt #: 48 total cpu time spent up to now is 6.2 secs Computing kpt #: 49 total cpu time spent up to now is 6.3 secs Computing kpt #: 50 total cpu time spent up to now is 6.4 secs Computing kpt #: 51 total cpu time spent up to now is 6.5 secs Computing kpt #: 52 total cpu time spent up to now is 6.5 secs Computing kpt #: 53 total cpu time spent up to now is 6.6 secs Computing kpt #: 54 total cpu time spent up to now is 6.7 secs Computing kpt #: 55 total cpu time spent up to now is 6.8 secs Computing kpt #: 56 total cpu time spent up to now is 6.8 secs Computing kpt #: 57 total cpu time spent up to now is 6.9 secs Computing kpt #: 58 total cpu time spent up to now is 7.0 secs Computing kpt #: 59 total cpu time spent up to now is 7.1 secs Computing kpt #: 60 total cpu time spent up to now is 7.2 secs Computing kpt #: 61 total cpu time spent up to now is 7.2 secs Computing kpt #: 62 total cpu time spent up to now is 7.3 secs Computing kpt #: 63 total cpu time spent up to now is 7.4 secs Computing kpt #: 64 total cpu time spent up to now is 7.5 secs Computing kpt #: 65 total cpu time spent up to now is 7.6 secs Computing kpt #: 66 total cpu time spent up to now is 7.6 secs Computing kpt #: 67 total cpu time spent up to now is 7.7 secs Computing kpt #: 68 total cpu time spent up to now is 7.8 secs Computing kpt #: 69 total cpu time spent up to now is 7.9 secs Computing kpt #: 70 total cpu time spent up to now is 8.0 secs Computing kpt #: 71 total cpu time spent up to now is 8.1 secs Computing kpt #: 72 total cpu time spent up to now is 8.1 secs Computing kpt #: 73 total cpu time spent up to now is 8.2 secs Computing kpt #: 74 total cpu time spent up to now is 8.3 secs Computing kpt #: 75 total cpu time spent up to now is 8.4 secs Computing kpt #: 76 total cpu time spent up to now is 8.5 secs Computing kpt #: 77 total cpu time spent up to now is 8.6 secs Computing kpt #: 78 total cpu time spent up to now is 8.7 secs Computing kpt #: 79 total cpu time spent up to now is 8.7 secs Computing kpt #: 80 total cpu time spent up to now is 8.8 secs Computing kpt #: 81 total cpu time spent up to now is 8.9 secs Computing kpt #: 82 total cpu time spent up to now is 9.0 secs Computing kpt #: 83 total cpu time spent up to now is 9.1 secs Computing kpt #: 84 total cpu time spent up to now is 9.1 secs Computing kpt #: 85 total cpu time spent up to now is 9.2 secs Computing kpt #: 86 total cpu time spent up to now is 9.3 secs Computing kpt #: 87 total cpu time spent up to now is 9.4 secs Computing kpt #: 88 total cpu time spent up to now is 9.5 secs Computing kpt #: 89 total cpu time spent up to now is 9.5 secs Computing kpt #: 90 total cpu time spent up to now is 9.6 secs Computing kpt #: 91 total cpu time spent up to now is 9.7 secs Computing kpt #: 92 total cpu time spent up to now is 9.8 secs Computing kpt #: 93 total cpu time spent up to now is 9.8 secs Computing kpt #: 94 total cpu time spent up to now is 9.9 secs Computing kpt #: 95 total cpu time spent up to now is 10.0 secs Computing kpt #: 96 total cpu time spent up to now is 10.1 secs Computing kpt #: 97 total cpu time spent up to now is 10.2 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 10.6 secs Computing kpt #: 103 total cpu time spent up to now is 10.7 secs Computing kpt #: 104 total cpu time spent up to now is 10.8 secs Computing kpt #: 105 total cpu time spent up to now is 10.9 secs Computing kpt #: 106 total cpu time spent up to now is 11.0 secs Computing kpt #: 107 total cpu time spent up to now is 11.1 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 11.4 secs Computing kpt #: 112 total cpu time spent up to now is 11.5 secs Computing kpt #: 113 total cpu time spent up to now is 11.6 secs Computing kpt #: 114 total cpu time spent up to now is 11.7 secs Computing kpt #: 115 total cpu time spent up to now is 11.8 secs Computing kpt #: 116 total cpu time spent up to now is 11.9 secs Computing kpt #: 117 total cpu time spent up to now is 12.0 secs Computing kpt #: 118 total cpu time spent up to now is 12.0 secs Computing kpt #: 119 total cpu time spent up to now is 12.1 secs Computing kpt #: 120 total cpu time spent up to now is 12.2 secs Computing kpt #: 121 total cpu time spent up to now is 12.3 secs Computing kpt #: 122 total cpu time spent up to now is 12.4 secs Computing kpt #: 123 total cpu time spent up to now is 12.5 secs Computing kpt #: 124 total cpu time spent up to now is 12.5 secs Computing kpt #: 125 total cpu time spent up to now is 12.6 secs Computing kpt #: 126 total cpu time spent up to now is 12.7 secs Computing kpt #: 127 total cpu time spent up to now is 12.8 secs Computing kpt #: 128 total cpu time spent up to now is 12.9 secs Computing kpt #: 129 total cpu time spent up to now is 12.9 secs Computing kpt #: 130 total cpu time spent up to now is 13.0 secs Computing kpt #: 131 total cpu time spent up to now is 13.1 secs Computing kpt #: 132 total cpu time spent up to now is 13.2 secs Computing kpt #: 133 total cpu time spent up to now is 13.3 secs Computing kpt #: 134 total cpu time spent up to now is 13.4 secs Computing kpt #: 135 total cpu time spent up to now is 13.5 secs Computing kpt #: 136 total cpu time spent up to now is 13.6 secs Computing kpt #: 137 total cpu time spent up to now is 13.7 secs Computing kpt #: 138 total cpu time spent up to now is 13.7 secs Computing kpt #: 139 total cpu time spent up to now is 13.8 secs Computing kpt #: 140 total cpu time spent up to now is 13.9 secs Computing kpt #: 141 total cpu time spent up to now is 14.0 secs Computing kpt #: 142 total cpu time spent up to now is 14.1 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 14.7 secs Computing kpt #: 147 total cpu time spent up to now is 14.8 secs Computing kpt #: 148 total cpu time spent up to now is 14.9 secs Computing kpt #: 149 total cpu time spent up to now is 15.1 secs Computing kpt #: 150 total cpu time spent up to now is 15.2 secs Computing kpt #: 151 total cpu time spent up to now is 15.4 secs Computing kpt #: 152 total cpu time spent up to now is 15.5 secs Computing kpt #: 153 total cpu time spent up to now is 15.7 secs Computing kpt #: 154 total cpu time spent up to now is 15.8 secs Computing kpt #: 155 total cpu time spent up to now is 16.0 secs Computing kpt #: 156 total cpu time spent up to now is 16.2 secs Computing kpt #: 157 total cpu time spent up to now is 16.3 secs Computing kpt #: 158 total cpu time spent up to now is 16.5 secs Computing kpt #: 159 total cpu time spent up to now is 16.6 secs Computing kpt #: 160 total cpu time spent up to now is 16.8 secs Computing kpt #: 161 total cpu time spent up to now is 17.0 secs Computing kpt #: 162 total cpu time spent up to now is 17.1 secs Computing kpt #: 163 total cpu time spent up to now is 17.2 secs Computing kpt #: 164 total cpu time spent up to now is 17.4 secs Computing kpt #: 165 total cpu time spent up to now is 17.5 secs Computing kpt #: 166 total cpu time spent up to now is 17.7 secs Computing kpt #: 167 total cpu time spent up to now is 17.9 secs Computing kpt #: 168 total cpu time spent up to now is 18.0 secs Computing kpt #: 169 total cpu time spent up to now is 18.2 secs Computing kpt #: 170 total cpu time spent up to now is 18.4 secs Computing kpt #: 171 total cpu time spent up to now is 18.5 secs Computing kpt #: 172 total cpu time spent up to now is 18.7 secs Computing kpt #: 173 total cpu time spent up to now is 18.8 secs Computing kpt #: 174 total cpu time spent up to now is 19.0 secs Computing kpt #: 175 total cpu time spent up to now is 19.1 secs Computing kpt #: 176 total cpu time spent up to now is 19.3 secs Computing kpt #: 177 total cpu time spent up to now is 19.4 secs Computing kpt #: 178 total cpu time spent up to now is 19.6 secs Computing kpt #: 179 total cpu time spent up to now is 19.7 secs Computing kpt #: 180 total cpu time spent up to now is 19.9 secs Computing kpt #: 181 total cpu time spent up to now is 20.0 secs Computing kpt #: 182 total cpu time spent up to now is 20.1 secs Computing kpt #: 183 total cpu time spent up to now is 20.2 secs Computing kpt #: 184 total cpu time spent up to now is 20.3 secs Computing kpt #: 185 total cpu time spent up to now is 20.4 secs Computing kpt #: 186 total cpu time spent up to now is 20.5 secs Computing kpt #: 187 total cpu time spent up to now is 20.6 secs Computing kpt #: 188 total cpu time spent up to now is 20.7 secs Computing kpt #: 189 total cpu time spent up to now is 20.7 secs Computing kpt #: 190 total cpu time spent up to now is 20.8 secs Computing kpt #: 191 total cpu time spent up to now is 20.9 secs Computing kpt #: 192 total cpu time spent up to now is 21.0 secs Computing kpt #: 193 total cpu time spent up to now is 21.1 secs Computing kpt #: 194 total cpu time spent up to now is 21.2 secs Computing kpt #: 195 total cpu time spent up to now is 21.3 secs Computing kpt #: 196 total cpu time spent up to now is 21.3 secs Computing kpt #: 197 total cpu time spent up to now is 21.4 secs Computing kpt #: 198 total cpu time spent up to now is 21.5 secs Computing kpt #: 199 total cpu time spent up to now is 21.6 secs Computing kpt #: 200 total cpu time spent up to now is 21.7 secs Computing kpt #: 201 total cpu time spent up to now is 21.8 secs Computing kpt #: 202 total cpu time spent up to now is 21.8 secs Computing kpt #: 203 total cpu time spent up to now is 21.9 secs Computing kpt #: 204 total cpu time spent up to now is 22.0 secs Computing kpt #: 205 total cpu time spent up to now is 22.1 secs Computing kpt #: 206 total cpu time spent up to now is 22.2 secs Computing kpt #: 207 total cpu time spent up to now is 22.2 secs Computing kpt #: 208 total cpu time spent up to now is 22.3 secs Computing kpt #: 209 total cpu time spent up to now is 22.4 secs Computing kpt #: 210 total cpu time spent up to now is 22.5 secs Computing kpt #: 211 total cpu time spent up to now is 22.6 secs Computing kpt #: 212 total cpu time spent up to now is 22.6 secs Computing kpt #: 213 total cpu time spent up to now is 22.7 secs Computing kpt #: 214 total cpu time spent up to now is 22.8 secs Computing kpt #: 215 total cpu time spent up to now is 22.9 secs Computing kpt #: 216 total cpu time spent up to now is 23.0 secs Computing kpt #: 217 total cpu time spent up to now is 23.0 secs Computing kpt #: 218 total cpu time spent up to now is 23.1 secs Computing kpt #: 219 total cpu time spent up to now is 23.2 secs Computing kpt #: 220 total cpu time spent up to now is 23.4 secs Computing kpt #: 221 total cpu time spent up to now is 23.5 secs Computing kpt #: 222 total cpu time spent up to now is 23.7 secs Computing kpt #: 223 total cpu time spent up to now is 23.8 secs Computing kpt #: 224 total cpu time spent up to now is 23.9 secs Computing kpt #: 225 total cpu time spent up to now is 24.0 secs Computing kpt #: 226 total cpu time spent up to now is 24.0 secs Computing kpt #: 227 total cpu time spent up to now is 24.1 secs Computing kpt #: 228 total cpu time spent up to now is 24.3 secs Computing kpt #: 229 total cpu time spent up to now is 24.5 secs Computing kpt #: 230 total cpu time spent up to now is 24.6 secs Computing kpt #: 231 total cpu time spent up to now is 24.7 secs Computing kpt #: 232 total cpu time spent up to now is 24.8 secs Computing kpt #: 233 total cpu time spent up to now is 24.9 secs Computing kpt #: 234 total cpu time spent up to now is 25.0 secs Computing kpt #: 235 total cpu time spent up to now is 25.1 secs Computing kpt #: 236 total cpu time spent up to now is 25.2 secs Computing kpt #: 237 total cpu time spent up to now is 25.3 secs Computing kpt #: 238 total cpu time spent up to now is 25.4 secs Computing kpt #: 239 total cpu time spent up to now is 25.5 secs Computing kpt #: 240 total cpu time spent up to now is 25.6 secs Computing kpt #: 241 total cpu time spent up to now is 25.7 secs Computing kpt #: 242 total cpu time spent up to now is 25.8 secs Computing kpt #: 243 total cpu time spent up to now is 25.9 secs Computing kpt #: 244 total cpu time spent up to now is 26.0 secs Computing kpt #: 245 total cpu time spent up to now is 26.1 secs Computing kpt #: 246 total cpu time spent up to now is 26.1 secs Computing kpt #: 247 total cpu time spent up to now is 26.2 secs Computing kpt #: 248 total cpu time spent up to now is 26.3 secs Computing kpt #: 249 total cpu time spent up to now is 26.4 secs Computing kpt #: 250 total cpu time spent up to now is 26.5 secs Computing kpt #: 251 total cpu time spent up to now is 26.6 secs Computing kpt #: 252 total cpu time spent up to now is 26.7 secs Computing kpt #: 253 total cpu time spent up to now is 26.8 secs Computing kpt #: 254 total cpu time spent up to now is 26.9 secs Computing kpt #: 255 total cpu time spent up to now is 27.0 secs Computing kpt #: 256 total cpu time spent up to now is 27.2 secs Computing kpt #: 257 total cpu time spent up to now is 27.3 secs Computing kpt #: 258 total cpu time spent up to now is 27.5 secs Computing kpt #: 259 total cpu time spent up to now is 27.6 secs Computing kpt #: 260 total cpu time spent up to now is 27.8 secs Computing kpt #: 261 total cpu time spent up to now is 27.9 secs Computing kpt #: 262 total cpu time spent up to now is 28.1 secs Computing kpt #: 263 total cpu time spent up to now is 28.1 secs Computing kpt #: 264 total cpu time spent up to now is 28.3 secs Computing kpt #: 265 total cpu time spent up to now is 28.4 secs Computing kpt #: 266 total cpu time spent up to now is 28.5 secs Computing kpt #: 267 total cpu time spent up to now is 28.6 secs Computing kpt #: 268 total cpu time spent up to now is 28.7 secs Computing kpt #: 269 total cpu time spent up to now is 28.8 secs Computing kpt #: 270 total cpu time spent up to now is 28.9 secs Computing kpt #: 271 total cpu time spent up to now is 29.0 secs Computing kpt #: 272 total cpu time spent up to now is 29.1 secs Computing kpt #: 273 total cpu time spent up to now is 29.2 secs Computing kpt #: 274 total cpu time spent up to now is 29.3 secs Computing kpt #: 275 total cpu time spent up to now is 29.4 secs Computing kpt #: 276 total cpu time spent up to now is 29.5 secs Computing kpt #: 277 total cpu time spent up to now is 29.6 secs Computing kpt #: 278 total cpu time spent up to now is 29.7 secs Computing kpt #: 279 total cpu time spent up to now is 29.8 secs ethr = 8.33E-08, avg # of iterations = 21.0 total cpu time spent up to now is 29.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2801 PWs) bands (ev): -12.7564 -12.7564 -12.0368 -12.0368 -2.2917 -2.2917 -1.5120 -1.5120 -1.5120 -1.5120 -0.6190 -0.6190 -0.2357 -0.2357 -0.2357 -0.2357 5.2969 5.2969 6.5464 6.5464 k = 0.0000 0.0139-0.0000 ( 2789 PWs) bands (ev): -12.7560 -12.7560 -12.0370 -12.0370 -2.2919 -2.2919 -1.5125 -1.5125 -1.5113 -1.5113 -0.6197 -0.6197 -0.2377 -0.2377 -0.2363 -0.2363 5.3007 5.3007 6.5475 6.5475 k = 0.0000 0.0278-0.0000 ( 2789 PWs) bands (ev): -12.7548 -12.7548 -12.0377 -12.0377 -2.2925 -2.2925 -1.5140 -1.5140 -1.5094 -1.5094 -0.6219 -0.6219 -0.2435 -0.2435 -0.2379 -0.2379 5.3121 5.3121 6.5510 6.5510 k = 0.0000 0.0417-0.0000 ( 2789 PWs) bands (ev): -12.7528 -12.7528 -12.0388 -12.0388 -2.2936 -2.2936 -1.5166 -1.5166 -1.5063 -1.5063 -0.6256 -0.6256 -0.2530 -0.2530 -0.2406 -0.2406 5.3309 5.3309 6.5568 6.5568 k = 0.0000 0.0556-0.0000 ( 2789 PWs) bands (ev): -12.7500 -12.7500 -12.0404 -12.0404 -2.2952 -2.2952 -1.5200 -1.5200 -1.5019 -1.5019 -0.6308 -0.6308 -0.2660 -0.2660 -0.2444 -0.2444 5.3567 5.3567 6.5648 6.5648 k = 0.0000 0.0694-0.0000 ( 2797 PWs) bands (ev): -12.7464 -12.7464 -12.0424 -12.0424 -2.2974 -2.2974 -1.5242 -1.5242 -1.4963 -1.4963 -0.6376 -0.6376 -0.2822 -0.2822 -0.2493 -0.2493 5.3891 5.3891 6.5752 6.5752 k = 0.0000 0.0833-0.0000 ( 2797 PWs) bands (ev): -12.7421 -12.7421 -12.0448 -12.0448 -2.3002 -2.3002 -1.5290 -1.5290 -1.4894 -1.4894 -0.6458 -0.6458 -0.3012 -0.3012 -0.2553 -0.2553 5.4274 5.4274 6.5878 6.5878 k = 0.0000 0.0972-0.0000 ( 2797 PWs) bands (ev): -12.7369 -12.7369 -12.0478 -12.0478 -2.3038 -2.3038 -1.5343 -1.5343 -1.4813 -1.4813 -0.6557 -0.6557 -0.3227 -0.3227 -0.2624 -0.2624 5.4711 5.4711 6.6026 6.6026 k = 0.0000 0.1111-0.0000 ( 2793 PWs) bands (ev): -12.7310 -12.7310 -12.0511 -12.0511 -2.3083 -2.3083 -1.5398 -1.5398 -1.4720 -1.4720 -0.6672 -0.6672 -0.3461 -0.3461 -0.2705 -0.2705 5.5195 5.5195 6.6196 6.6196 k = 0.0000 0.1250-0.0000 ( 2785 PWs) bands (ev): -12.7244 -12.7244 -12.0549 -12.0549 -2.3137 -2.3137 -1.5452 -1.5452 -1.4616 -1.4616 -0.6803 -0.6803 -0.3710 -0.3710 -0.2797 -0.2797 5.5719 5.5719 6.6388 6.6388 k = 0.0000 0.1389-0.0000 ( 2793 PWs) bands (ev): -12.7171 -12.7171 -12.0592 -12.0592 -2.3202 -2.3202 -1.5506 -1.5506 -1.4499 -1.4499 -0.6952 -0.6952 -0.3970 -0.3970 -0.2899 -0.2899 5.6276 5.6276 6.6601 6.6601 k = 0.0000 0.1528-0.0000 ( 2789 PWs) bands (ev): -12.7091 -12.7091 -12.0639 -12.0639 -2.3279 -2.3279 -1.5554 -1.5554 -1.4372 -1.4372 -0.7117 -0.7117 -0.4235 -0.4235 -0.3012 -0.3012 5.6861 5.6861 6.6834 6.6834 k = 0.0000 0.1667-0.0000 ( 2789 PWs) bands (ev): -12.7004 -12.7004 -12.0691 -12.0691 -2.3369 -2.3369 -1.5596 -1.5596 -1.4233 -1.4233 -0.7298 -0.7298 -0.4503 -0.4503 -0.3135 -0.3135 5.7467 5.7467 6.7088 6.7088 k = 0.0000 0.1806-0.0000 ( 2797 PWs) bands (ev): -12.6911 -12.6911 -12.0748 -12.0748 -2.3473 -2.3473 -1.5629 -1.5629 -1.4083 -1.4083 -0.7496 -0.7496 -0.4771 -0.4771 -0.3269 -0.3269 5.8089 5.8089 6.7360 6.7360 k = 0.0000 0.1944-0.0000 ( 2793 PWs) bands (ev): -12.6812 -12.6812 -12.0809 -12.0809 -2.3590 -2.3590 -1.5651 -1.5651 -1.3922 -1.3922 -0.7707 -0.7707 -0.5034 -0.5034 -0.3412 -0.3412 5.8725 5.8725 6.7651 6.7651 k = 0.0000 0.2083-0.0000 ( 2797 PWs) bands (ev): -12.6707 -12.6707 -12.0874 -12.0874 -2.3720 -2.3720 -1.5660 -1.5660 -1.3752 -1.3752 -0.7931 -0.7931 -0.5293 -0.5293 -0.3566 -0.3566 5.9368 5.9368 6.7960 6.7960 k = 0.0000 0.2222-0.0000 ( 2797 PWs) bands (ev): -12.6597 -12.6597 -12.0944 -12.0944 -2.3864 -2.3864 -1.5656 -1.5656 -1.3571 -1.3571 -0.8166 -0.8166 -0.5545 -0.5545 -0.3728 -0.3728 6.0017 6.0017 6.8284 6.8284 k = 0.0000 0.2361-0.0000 ( 2797 PWs) bands (ev): -12.6481 -12.6481 -12.1018 -12.1018 -2.4019 -2.4019 -1.5637 -1.5637 -1.3380 -1.3380 -0.8408 -0.8408 -0.5790 -0.5790 -0.3901 -0.3901 6.0669 6.0669 6.8624 6.8624 k = 0.0000 0.2500-0.0000 ( 2777 PWs) bands (ev): -12.6361 -12.6361 -12.1096 -12.1096 -2.4186 -2.4186 -1.5603 -1.5603 -1.3180 -1.3180 -0.8654 -0.8654 -0.6028 -0.6028 -0.4082 -0.4082 6.1320 6.1320 6.8978 6.8978 k = 0.0000 0.2639-0.0000 ( 2781 PWs) bands (ev): -12.6237 -12.6237 -12.1179 -12.1179 -2.4361 -2.4361 -1.5555 -1.5555 -1.2972 -1.2972 -0.8903 -0.8903 -0.6260 -0.6260 -0.4272 -0.4272 6.1969 6.1969 6.9343 6.9343 k = 0.0000 0.2778-0.0000 ( 2789 PWs) bands (ev): -12.6109 -12.6109 -12.1266 -12.1266 -2.4543 -2.4543 -1.5492 -1.5492 -1.2755 -1.2755 -0.9152 -0.9152 -0.6487 -0.6487 -0.4472 -0.4472 6.2613 6.2613 6.9718 6.9718 k = 0.0000 0.2917-0.0000 ( 2790 PWs) bands (ev): -12.5978 -12.5978 -12.1356 -12.1356 -2.4730 -2.4730 -1.5416 -1.5416 -1.2530 -1.2530 -0.9396 -0.9396 -0.6708 -0.6708 -0.4679 -0.4679 6.3249 6.3249 7.0101 7.0101 k = 0.0000 0.3056-0.0000 ( 2790 PWs) bands (ev): -12.5844 -12.5844 -12.1451 -12.1451 -2.4919 -2.4919 -1.5327 -1.5327 -1.2297 -1.2297 -0.9635 -0.9635 -0.6923 -0.6923 -0.4895 -0.4895 6.3875 6.3875 7.0490 7.0490 k = 0.0000 0.3194-0.0000 ( 2782 PWs) bands (ev): -12.5708 -12.5708 -12.1548 -12.1548 -2.5108 -2.5108 -1.5227 -1.5227 -1.2057 -1.2057 -0.9866 -0.9866 -0.7132 -0.7132 -0.5118 -0.5118 6.4486 6.4486 7.0881 7.0881 k = 0.0000 0.3333-0.0000 ( 2778 PWs) bands (ev): -12.5570 -12.5570 -12.1648 -12.1648 -2.5294 -2.5294 -1.5117 -1.5117 -1.1811 -1.1811 -1.0087 -1.0087 -0.7335 -0.7335 -0.5348 -0.5348 6.5081 6.5081 7.1272 7.1272 k = 0.0000 0.3472-0.0000 ( 2782 PWs) bands (ev): -12.5432 -12.5432 -12.1751 -12.1751 -2.5475 -2.5475 -1.5000 -1.5000 -1.1558 -1.1558 -1.0298 -1.0298 -0.7532 -0.7532 -0.5586 -0.5586 6.5654 6.5654 7.1658 7.1658 k = 0.0000 0.3611-0.0000 ( 2782 PWs) bands (ev): -12.5294 -12.5294 -12.1856 -12.1856 -2.5649 -2.5649 -1.4877 -1.4877 -1.1301 -1.1301 -1.0495 -1.0495 -0.7722 -0.7722 -0.5829 -0.5829 6.6202 6.6202 7.2036 7.2036 k = 0.0000 0.3750-0.0000 ( 2786 PWs) bands (ev): -12.5157 -12.5157 -12.1962 -12.1962 -2.5813 -2.5813 -1.4751 -1.4751 -1.1038 -1.1038 -1.0680 -1.0680 -0.7903 -0.7903 -0.6079 -0.6079 6.6721 6.6721 7.2402 7.2402 k = 0.0000 0.3889-0.0000 ( 2790 PWs) bands (ev): -12.5023 -12.5023 -12.2068 -12.2068 -2.5965 -2.5965 -1.4624 -1.4624 -1.0851 -1.0851 -1.0771 -1.0771 -0.8074 -0.8074 -0.6335 -0.6335 6.7204 6.7204 7.2751 7.2751 k = 0.0000 0.4028-0.0000 ( 2794 PWs) bands (ev): -12.4892 -12.4892 -12.2173 -12.2173 -2.6104 -2.6104 -1.4498 -1.4498 -1.1006 -1.1006 -1.0500 -1.0500 -0.8232 -0.8232 -0.6595 -0.6595 6.7648 6.7648 7.3077 7.3077 k = 0.0000 0.4167-0.0000 ( 2794 PWs) bands (ev): -12.4768 -12.4768 -12.2275 -12.2275 -2.6227 -2.6227 -1.4378 -1.4378 -1.1145 -1.1145 -1.0226 -1.0226 -0.8377 -0.8377 -0.6860 -0.6860 6.8048 6.8048 7.3374 7.3374 k = 0.0000 0.4306-0.0000 ( 2778 PWs) bands (ev): -12.4651 -12.4651 -12.2372 -12.2372 -2.6334 -2.6334 -1.4266 -1.4266 -1.1266 -1.1266 -0.9950 -0.9950 -0.8504 -0.8504 -0.7128 -0.7128 6.8397 6.8397 7.3639 7.3639 k = 0.0000 0.4444-0.0000 ( 2786 PWs) bands (ev): -12.4547 -12.4547 -12.2460 -12.2460 -2.6423 -2.6423 -1.4166 -1.4166 -1.1369 -1.1369 -0.9672 -0.9672 -0.8614 -0.8614 -0.7399 -0.7399 6.8691 6.8691 7.3864 7.3864 k = 0.0000 0.4583-0.0000 ( 2786 PWs) bands (ev): -12.4458 -12.4458 -12.2536 -12.2536 -2.6493 -2.6493 -1.4083 -1.4083 -1.1452 -1.1452 -0.9394 -0.9394 -0.8702 -0.8702 -0.7672 -0.7672 6.8925 6.8925 7.4046 7.4046 k = 0.0000 0.4722-0.0000 ( 2782 PWs) bands (ev): -12.4389 -12.4389 -12.2596 -12.2596 -2.6544 -2.6544 -1.4019 -1.4019 -1.1513 -1.1513 -0.9119 -0.9119 -0.8766 -0.8766 -0.7943 -0.7943 6.9095 6.9095 7.4179 7.4179 k = 0.0000 0.4861-0.0000 ( 2762 PWs) bands (ev): -12.4345 -12.4345 -12.2634 -12.2634 -2.6575 -2.6575 -1.3979 -1.3979 -1.1549 -1.1549 -0.8856 -0.8856 -0.8805 -0.8805 -0.8204 -0.8204 6.9199 6.9199 7.4260 7.4260 k = 0.0000 0.5000-0.0000 ( 2762 PWs) bands (ev): -12.4330 -12.4330 -12.2648 -12.2648 -2.6585 -2.6585 -1.3966 -1.3966 -1.1562 -1.1562 -0.8818 -0.8818 -0.8691 -0.8691 -0.8367 -0.8367 6.9234 6.9234 7.4287 7.4287 k = 0.0000 0.5000-0.0000 ( 2762 PWs) bands (ev): -12.4330 -12.4330 -12.2648 -12.2648 -2.6585 -2.6585 -1.3966 -1.3966 -1.1562 -1.1562 -0.8818 -0.8818 -0.8691 -0.8691 -0.8367 -0.8367 6.9234 6.9234 7.4287 7.4287 k = 0.0139 0.5000-0.0000 ( 2762 PWs) bands (ev): -12.4330 -12.4330 -12.2646 -12.2646 -2.6592 -2.6592 -1.4016 -1.4016 -1.1557 -1.1557 -0.8813 -0.8813 -0.8685 -0.8685 -0.8341 -0.8341 6.9261 6.9261 7.4318 7.4318 k = 0.0278 0.5000-0.0000 ( 2776 PWs) bands (ev): -12.4328 -12.4328 -12.2639 -12.2639 -2.6612 -2.6612 -1.4163 -1.4163 -1.1547 -1.1547 -0.8800 -0.8800 -0.8666 -0.8666 -0.8265 -0.8265 6.9340 6.9340 7.4412 7.4412 k = 0.0417 0.5000-0.0000 ( 2784 PWs) bands (ev): -12.4325 -12.4325 -12.2629 -12.2629 -2.6645 -2.6645 -1.4393 -1.4393 -1.1535 -1.1535 -0.8783 -0.8783 -0.8626 -0.8626 -0.8146 -0.8146 6.9466 6.9466 7.4574 7.4574 k = 0.0556 0.5000-0.0000 ( 2780 PWs) bands (ev): -12.4321 -12.4321 -12.2614 -12.2614 -2.6692 -2.6692 -1.4694 -1.4694 -1.1524 -1.1524 -0.8766 -0.8766 -0.8563 -0.8563 -0.7994 -0.7994 6.9630 6.9630 7.4811 7.4811 k = 0.0694 0.5000-0.0000 ( 2782 PWs) bands (ev): -12.4316 -12.4316 -12.2596 -12.2596 -2.6751 -2.6751 -1.5050 -1.5050 -1.1518 -1.1518 -0.8751 -0.8751 -0.8477 -0.8477 -0.7816 -0.7816 6.9819 6.9819 7.5134 7.5134 k = 0.0833 0.5000-0.0000 ( 2786 PWs) bands (ev): -12.4310 -12.4310 -12.2573 -12.2573 -2.6822 -2.6822 -1.5450 -1.5450 -1.1516 -1.1516 -0.8737 -0.8737 -0.8371 -0.8371 -0.7622 -0.7622 7.0021 7.0021 7.5553 7.5553 k = 0.0972 0.5000-0.0000 ( 2790 PWs) bands (ev): -12.4303 -12.4303 -12.2547 -12.2547 -2.6906 -2.6906 -1.5884 -1.5884 -1.1518 -1.1518 -0.8723 -0.8723 -0.8249 -0.8249 -0.7419 -0.7419 7.0223 7.0223 7.6076 7.6076 k = 0.1111 0.5000-0.0000 ( 2786 PWs) bands (ev): -12.4295 -12.4295 -12.2517 -12.2517 -2.7001 -2.7001 -1.6345 -1.6345 -1.1522 -1.1522 -0.8708 -0.8708 -0.8112 -0.8112 -0.7210 -0.7210 7.0416 7.0416 7.6710 7.6710 k = 0.1250 0.5000-0.0000 ( 2774 PWs) bands (ev): -12.4286 -12.4286 -12.2484 -12.2484 -2.7108 -2.7108 -1.6826 -1.6826 -1.1526 -1.1526 -0.8692 -0.8692 -0.7963 -0.7963 -0.7001 -0.7001 7.0594 7.0594 7.7456 7.7456 k = 0.1389 0.5000-0.0000 ( 2774 PWs) bands (ev): -12.4276 -12.4276 -12.2448 -12.2448 -2.7225 -2.7225 -1.7321 -1.7321 -1.1530 -1.1530 -0.8676 -0.8676 -0.7805 -0.7805 -0.6794 -0.6794 7.0753 7.0753 7.8307 7.8307 k = 0.1528 0.5000-0.0000 ( 2770 PWs) bands (ev): -12.4266 -12.4266 -12.2409 -12.2409 -2.7352 -2.7352 -1.7824 -1.7824 -1.1533 -1.1533 -0.8658 -0.8658 -0.7639 -0.7639 -0.6592 -0.6592 7.0894 7.0894 7.9155 7.9155 k = 0.1667 0.5000-0.0000 ( 2778 PWs) bands (ev): -12.4254 -12.4254 -12.2368 -12.2368 -2.7488 -2.7488 -1.8333 -1.8333 -1.1534 -1.1534 -0.8640 -0.8640 -0.7467 -0.7467 -0.6396 -0.6396 7.1017 7.1017 7.8319 7.8319 k = 0.1806 0.5000-0.0000 ( 2770 PWs) bands (ev): -12.4243 -12.4243 -12.2324 -12.2324 -2.7633 -2.7633 -1.8842 -1.8842 -1.1531 -1.1531 -0.8621 -0.8621 -0.7289 -0.7289 -0.6206 -0.6206 7.1126 7.1126 7.7166 7.7166 k = 0.1944 0.5000-0.0000 ( 2772 PWs) bands (ev): -12.4230 -12.4230 -12.2278 -12.2278 -2.7787 -2.7787 -1.9348 -1.9348 -1.1526 -1.1526 -0.8602 -0.8602 -0.7108 -0.7108 -0.6024 -0.6024 7.1222 7.1222 7.6034 7.6034 k = 0.2083 0.5000-0.0000 ( 2776 PWs) bands (ev): -12.4218 -12.4218 -12.2231 -12.2231 -2.7947 -2.7947 -1.9847 -1.9847 -1.1518 -1.1518 -0.8581 -0.8581 -0.6926 -0.6926 -0.5850 -0.5850 7.1308 7.1308 7.4931 7.4931 k = 0.2222 0.5000-0.0000 ( 2772 PWs) bands (ev): -12.4205 -12.4205 -12.2183 -12.2183 -2.8114 -2.8114 -2.0336 -2.0336 -1.1506 -1.1506 -0.8561 -0.8561 -0.6742 -0.6742 -0.5683 -0.5683 7.1384 7.1384 7.3864 7.3864 k = 0.2361 0.5000-0.0000 ( 2770 PWs) bands (ev): -12.4191 -12.4191 -12.2133 -12.2133 -2.8286 -2.8286 -2.0813 -2.0813 -1.1492 -1.1492 -0.8539 -0.8539 -0.6559 -0.6559 -0.5524 -0.5524 7.1453 7.1453 7.2834 7.2834 k = 0.2500 0.5000-0.0000 ( 2770 PWs) bands (ev): -12.4178 -12.4178 -12.2083 -12.2083 -2.8464 -2.8464 -2.1274 -2.1274 -1.1475 -1.1475 -0.8518 -0.8518 -0.6378 -0.6378 -0.5373 -0.5373 7.1513 7.1513 7.1847 7.1847 k = 0.2639 0.5000-0.0000 ( 2770 PWs) bands (ev): -12.4165 -12.4165 -12.2033 -12.2033 -2.8645 -2.8645 -2.1716 -2.1716 -1.1456 -1.1456 -0.8497 -0.8497 -0.6200 -0.6200 -0.5228 -0.5228 7.0892 7.0892 7.1577 7.1577 k = 0.2778 0.5000-0.0000 ( 2778 PWs) bands (ev): -12.4152 -12.4152 -12.1983 -12.1983 -2.8828 -2.8828 -2.2139 -2.2139 -1.1434 -1.1434 -0.8476 -0.8476 -0.6027 -0.6027 -0.5091 -0.5091 6.9988 6.9988 7.1629 7.1629 k = 0.2917 0.5000-0.0000 ( 2774 PWs) bands (ev): -12.4139 -12.4139 -12.1934 -12.1934 -2.9013 -2.9013 -2.2539 -2.2539 -1.1411 -1.1411 -0.8455 -0.8455 -0.5859 -0.5859 -0.4960 -0.4960 6.9129 6.9129 7.1677 7.1677 k = 0.3056 0.5000-0.0000 ( 2764 PWs) bands (ev): -12.4126 -12.4126 -12.1886 -12.1886 -2.9198 -2.9198 -2.2916 -2.2916 -1.1387 -1.1387 -0.8434 -0.8434 -0.5698 -0.5698 -0.4836 -0.4836 6.8316 6.8316 7.1722 7.1722 k = 0.3194 0.5000-0.0000 ( 2772 PWs) bands (ev): -12.4114 -12.4114 -12.1839 -12.1839 -2.9381 -2.9381 -2.3268 -2.3268 -1.1362 -1.1362 -0.8415 -0.8415 -0.5546 -0.5546 -0.4718 -0.4718 6.7552 6.7552 7.1764 7.1764 k = 0.3333 0.5000-0.0000 ( 2764 PWs) bands (ev): -12.4102 -12.4102 -12.1794 -12.1794 -2.9561 -2.9561 -2.3594 -2.3594 -1.1337 -1.1337 -0.8396 -0.8396 -0.5402 -0.5402 -0.4606 -0.4606 6.6838 6.6838 7.1802 7.1802 k = 0.3472 0.5000-0.0000 ( 2768 PWs) bands (ev): -12.4090 -12.4090 -12.1751 -12.1751 -2.9736 -2.9736 -2.3893 -2.3893 -1.1311 -1.1311 -0.8378 -0.8378 -0.5269 -0.5269 -0.4500 -0.4500 6.6176 6.6176 7.1838 7.1838 k = 0.3611 0.5000-0.0000 ( 2766 PWs) bands (ev): -12.4080 -12.4080 -12.1710 -12.1710 -2.9904 -2.9904 -2.4166 -2.4166 -1.1286 -1.1286 -0.8361 -0.8361 -0.5148 -0.5148 -0.4399 -0.4399 6.5566 6.5566 7.1870 7.1870 k = 0.3750 0.5000-0.0000 ( 2766 PWs) bands (ev): -12.4070 -12.4070 -12.1672 -12.1672 -3.0064 -3.0064 -2.4411 -2.4411 -1.1263 -1.1263 -0.8345 -0.8345 -0.5038 -0.5038 -0.4305 -0.4305 6.5010 6.5010 7.1899 7.1899 k = 0.3889 0.5000-0.0000 ( 2766 PWs) bands (ev): -12.4061 -12.4061 -12.1637 -12.1637 -3.0213 -3.0213 -2.4630 -2.4630 -1.1240 -1.1240 -0.8331 -0.8331 -0.4940 -0.4940 -0.4218 -0.4218 6.4509 6.4509 7.1925 7.1925 k = 0.4028 0.5000-0.0000 ( 2762 PWs) bands (ev): -12.4053 -12.4053 -12.1606 -12.1606 -3.0349 -3.0349 -2.4821 -2.4821 -1.1219 -1.1219 -0.8318 -0.8318 -0.4854 -0.4854 -0.4138 -0.4138 6.4065 6.4065 7.1949 7.1949 k = 0.4167 0.5000-0.0000 ( 2764 PWs) bands (ev): -12.4045 -12.4045 -12.1578 -12.1578 -3.0472 -3.0472 -2.4986 -2.4986 -1.1201 -1.1201 -0.8306 -0.8306 -0.4781 -0.4781 -0.4067 -0.4067 6.3677 6.3677 7.1969 7.1969 k = 0.4306 0.5000-0.0000 ( 2760 PWs) bands (ev): -12.4039 -12.4039 -12.1554 -12.1554 -3.0578 -3.0578 -2.5125 -2.5125 -1.1184 -1.1184 -0.8296 -0.8296 -0.4719 -0.4719 -0.4004 -0.4004 6.3348 6.3348 7.1986 7.1986 k = 0.4444 0.5000-0.0000 ( 2768 PWs) bands (ev): -12.4034 -12.4034 -12.1535 -12.1535 -3.0667 -3.0667 -2.5238 -2.5238 -1.1171 -1.1171 -0.8288 -0.8288 -0.4670 -0.4670 -0.3952 -0.3952 6.3077 6.3077 7.2000 7.2000 k = 0.4583 0.5000-0.0000 ( 2758 PWs) bands (ev): -12.4030 -12.4030 -12.1519 -12.1519 -3.0738 -3.0738 -2.5326 -2.5326 -1.1160 -1.1160 -0.8282 -0.8282 -0.4631 -0.4631 -0.3910 -0.3910 6.2866 6.2866 7.2011 7.2011 k = 0.4722 0.5000-0.0000 ( 2752 PWs) bands (ev): -12.4027 -12.4027 -12.1508 -12.1508 -3.0789 -3.0789 -2.5388 -2.5388 -1.1152 -1.1152 -0.8277 -0.8277 -0.4604 -0.4604 -0.3880 -0.3880 6.2715 6.2715 7.2019 7.2019 k = 0.4861 0.5000-0.0000 ( 2752 PWs) bands (ev): -12.4025 -12.4025 -12.1501 -12.1501 -3.0820 -3.0820 -2.5425 -2.5425 -1.1147 -1.1147 -0.8274 -0.8274 -0.4587 -0.4587 -0.3861 -0.3861 6.2625 6.2625 7.2024 7.2024 k = 0.5000 0.5000-0.0000 ( 2752 PWs) bands (ev): -12.4025 -12.4025 -12.1499 -12.1499 -3.0830 -3.0830 -2.5438 -2.5438 -1.1145 -1.1145 -0.8273 -0.8273 -0.4582 -0.4582 -0.3855 -0.3855 6.2594 6.2594 7.2025 7.2025 k = 0.5000 0.5000-0.0000 ( 2752 PWs) bands (ev): -12.4025 -12.4025 -12.1499 -12.1499 -3.0830 -3.0830 -2.5438 -2.5438 -1.1145 -1.1145 -0.8273 -0.8273 -0.4582 -0.4582 -0.3855 -0.3855 6.2594 6.2594 7.2025 7.2025 k = 0.4902 0.4902-0.0000 ( 2752 PWs) bands (ev): -12.4025 -12.4025 -12.1501 -12.1501 -3.0820 -3.0820 -2.5425 -2.5425 -1.1147 -1.1147 -0.8274 -0.8274 -0.4587 -0.4587 -0.3861 -0.3861 6.2624 6.2624 7.2024 7.2024 k = 0.4804 0.4804-0.0000 ( 2752 PWs) bands (ev): -12.4027 -12.4027 -12.1508 -12.1508 -3.0789 -3.0789 -2.5388 -2.5388 -1.1152 -1.1152 -0.8277 -0.8277 -0.4604 -0.4604 -0.3879 -0.3879 6.2715 6.2715 7.2019 7.2019 k = 0.4706 0.4706-0.0000 ( 2758 PWs) bands (ev): -12.4030 -12.4030 -12.1519 -12.1519 -3.0737 -3.0737 -2.5327 -2.5327 -1.1160 -1.1160 -0.8281 -0.8281 -0.4634 -0.4634 -0.3906 -0.3906 6.2865 6.2865 7.2010 7.2010 k = 0.4608 0.4608-0.0000 ( 2754 PWs) bands (ev): -12.4035 -12.4035 -12.1533 -12.1533 -3.0666 -3.0666 -2.5240 -2.5240 -1.1173 -1.1173 -0.8286 -0.8286 -0.4680 -0.4680 -0.3939 -0.3939 6.3073 6.3073 7.1998 7.1998 k = 0.4510 0.4510-0.0000 ( 2754 PWs) bands (ev): -12.4042 -12.4042 -12.1551 -12.1551 -3.0575 -3.0575 -2.5129 -2.5129 -1.1190 -1.1190 -0.8290 -0.8290 -0.4745 -0.4745 -0.3974 -0.3974 6.3339 6.3339 7.1981 7.1981 k = 0.4412 0.4412-0.0000 ( 2756 PWs) bands (ev): -12.4052 -12.4052 -12.1572 -12.1572 -3.0465 -3.0465 -2.4993 -2.4993 -1.1213 -1.1213 -0.8295 -0.8295 -0.4831 -0.4831 -0.4007 -0.4007 6.3660 6.3660 7.1958 7.1958 k = 0.4314 0.4314-0.0000 ( 2768 PWs) bands (ev): -12.4064 -12.4064 -12.1595 -12.1595 -3.0337 -3.0337 -2.4833 -2.4833 -1.1243 -1.1243 -0.8297 -0.8297 -0.4941 -0.4941 -0.4035 -0.4035 6.4034 6.4034 7.1929 7.1929 k = 0.4216 0.4216-0.0000 ( 2766 PWs) bands (ev): -12.4081 -12.4081 -12.1619 -12.1619 -3.0191 -3.0191 -2.4648 -2.4648 -1.1279 -1.1279 -0.8297 -0.8297 -0.5074 -0.5074 -0.4057 -0.4057 6.4457 6.4457 7.1894 7.1894 k = 0.4118 0.4118-0.0000 ( 2768 PWs) bands (ev): -12.4102 -12.4102 -12.1642 -12.1642 -3.0028 -3.0028 -2.4439 -2.4439 -1.1323 -1.1323 -0.8293 -0.8293 -0.5229 -0.5229 -0.4071 -0.4071 6.4927 6.4927 7.1852 7.1852 k = 0.4020 0.4020-0.0000 ( 2768 PWs) bands (ev): -12.4128 -12.4128 -12.1665 -12.1665 -2.9850 -2.9850 -2.4207 -2.4207 -1.1376 -1.1376 -0.8285 -0.8285 -0.5403 -0.5403 -0.4079 -0.4079 6.5437 6.5437 7.1803 7.1803 k = 0.3922 0.3922-0.0000 ( 2762 PWs) bands (ev): -12.4161 -12.4161 -12.1686 -12.1686 -2.9657 -2.9657 -2.3951 -2.3951 -1.1438 -1.1438 -0.8272 -0.8272 -0.5592 -0.5592 -0.4082 -0.4082 6.5980 6.5980 7.1750 7.1750 k = 0.3824 0.3824-0.0000 ( 2768 PWs) bands (ev): -12.4200 -12.4200 -12.1703 -12.1703 -2.9451 -2.9451 -2.3672 -2.3672 -1.1508 -1.1508 -0.8255 -0.8255 -0.5795 -0.5795 -0.4079 -0.4079 6.6548 6.6548 7.1697 7.1697 k = 0.3725 0.3725-0.0000 ( 2768 PWs) bands (ev): -12.4247 -12.4247 -12.1717 -12.1717 -2.9233 -2.9233 -2.3372 -2.3372 -1.1587 -1.1587 -0.8236 -0.8236 -0.6005 -0.6005 -0.4072 -0.4072 6.7125 6.7125 7.1651 7.1651 k = 0.3627 0.3627-0.0000 ( 2760 PWs) bands (ev): -12.4301 -12.4301 -12.1726 -12.1726 -2.9003 -2.9003 -2.3050 -2.3050 -1.1674 -1.1674 -0.8216 -0.8216 -0.6218 -0.6218 -0.4061 -0.4061 6.7688 6.7688 7.1630 7.1630 k = 0.3529 0.3529-0.0000 ( 2762 PWs) bands (ev): -12.4364 -12.4364 -12.1729 -12.1729 -2.8763 -2.8763 -2.2708 -2.2708 -1.1769 -1.1769 -0.8201 -0.8201 -0.6427 -0.6427 -0.4047 -0.4047 6.8201 6.8201 7.1662 7.1662 k = 0.3431 0.3431-0.0000 ( 2758 PWs) bands (ev): -12.4435 -12.4435 -12.1726 -12.1726 -2.8515 -2.8515 -2.2347 -2.2347 -1.1869 -1.1869 -0.8198 -0.8198 -0.6622 -0.6622 -0.4028 -0.4028 6.8612 6.8612 7.1789 7.1789 k = 0.3333 0.3333-0.0000 ( 2758 PWs) bands (ev): -12.4515 -12.4515 -12.1717 -12.1717 -2.8259 -2.8259 -2.1969 -2.1969 -1.1974 -1.1974 -0.8217 -0.8217 -0.6790 -0.6790 -0.4007 -0.4007 6.8869 6.8869 7.2053 7.2053 k = 0.3235 0.3235-0.0000 ( 2756 PWs) bands (ev): -12.4602 -12.4602 -12.1702 -12.1702 -2.7997 -2.7997 -2.1576 -2.1576 -1.2082 -1.2082 -0.8271 -0.8271 -0.6918 -0.6918 -0.3983 -0.3983 6.8953 6.8953 7.2463 7.2463 k = 0.3137 0.3137-0.0000 ( 2768 PWs) bands (ev): -12.4697 -12.4697 -12.1681 -12.1681 -2.7730 -2.7730 -2.1171 -2.1171 -1.2191 -1.2191 -0.8371 -0.8371 -0.6994 -0.6994 -0.3956 -0.3956 6.8886 6.8886 7.2977 7.2977 k = 0.3039 0.3039-0.0000 ( 2770 PWs) bands (ev): -12.4799 -12.4799 -12.1654 -12.1654 -2.7459 -2.7459 -2.0755 -2.0755 -1.2299 -1.2299 -0.8514 -0.8514 -0.7016 -0.7016 -0.3925 -0.3925 6.8709 6.8709 7.3539 7.3539 k = 0.2941 0.2941-0.0000 ( 2770 PWs) bands (ev): -12.4907 -12.4907 -12.1621 -12.1621 -2.7186 -2.7186 -2.0333 -2.0333 -1.2404 -1.2404 -0.8690 -0.8690 -0.6994 -0.6994 -0.3892 -0.3892 6.8450 6.8450 7.4095 7.4095 k = 0.2843 0.2843-0.0000 ( 2762 PWs) bands (ev): -12.5020 -12.5020 -12.1583 -12.1583 -2.6911 -2.6911 -1.9908 -1.9908 -1.2504 -1.2504 -0.8884 -0.8884 -0.6939 -0.6939 -0.3855 -0.3855 6.8130 6.8130 7.4599 7.4599 k = 0.2745 0.2745-0.0000 ( 2758 PWs) bands (ev): -12.5137 -12.5137 -12.1541 -12.1541 -2.6637 -2.6637 -1.9484 -1.9484 -1.2597 -1.2597 -0.9084 -0.9084 -0.6861 -0.6861 -0.3815 -0.3815 6.7758 6.7758 7.5008 7.5008 k = 0.2647 0.2647-0.0000 ( 2762 PWs) bands (ev): -12.5259 -12.5259 -12.1495 -12.1495 -2.6364 -2.6364 -1.9068 -1.9068 -1.2682 -1.2682 -0.9279 -0.9279 -0.6766 -0.6766 -0.3773 -0.3773 6.7342 6.7342 7.5284 7.5284 k = 0.2549 0.2549-0.0000 ( 2758 PWs) bands (ev): -12.5383 -12.5383 -12.1446 -12.1446 -2.6094 -2.6094 -1.8663 -1.8663 -1.2758 -1.2758 -0.9460 -0.9460 -0.6659 -0.6659 -0.3727 -0.3727 6.6886 6.6886 7.5398 7.5398 k = 0.2451 0.2451-0.0000 ( 2758 PWs) bands (ev): -12.5509 -12.5509 -12.1393 -12.1393 -2.5829 -2.5829 -1.8276 -1.8276 -1.2826 -1.2826 -0.9616 -0.9616 -0.6544 -0.6544 -0.3678 -0.3678 6.6393 6.6393 7.5336 7.5336 k = 0.2353 0.2353-0.0000 ( 2766 PWs) bands (ev): -12.5636 -12.5636 -12.1339 -12.1339 -2.5569 -2.5569 -1.7914 -1.7914 -1.2888 -1.2888 -0.9739 -0.9739 -0.6422 -0.6422 -0.3627 -0.3627 6.5866 6.5866 7.5104 7.5104 k = 0.2255 0.2255-0.0000 ( 2766 PWs) bands (ev): -12.5763 -12.5763 -12.1282 -12.1282 -2.5317 -2.5317 -1.7581 -1.7581 -1.2948 -1.2948 -0.9817 -0.9817 -0.6294 -0.6294 -0.3572 -0.3572 6.5305 6.5305 7.4724 7.4724 k = 0.2157 0.2157-0.0000 ( 2766 PWs) bands (ev): -12.5891 -12.5891 -12.1224 -12.1224 -2.5074 -2.5074 -1.7282 -1.7282 -1.3012 -1.3012 -0.9841 -0.9841 -0.6161 -0.6161 -0.3515 -0.3515 6.4713 6.4713 7.4227 7.4227 k = 0.2059 0.2059-0.0000 ( 2760 PWs) bands (ev): -12.6017 -12.6017 -12.1166 -12.1166 -2.4841 -2.4841 -1.7018 -1.7018 -1.3085 -1.3085 -0.9803 -0.9803 -0.6024 -0.6024 -0.3454 -0.3454 6.4092 6.4092 7.3648 7.3648 k = 0.1961 0.1961-0.0000 ( 2764 PWs) bands (ev): -12.6141 -12.6141 -12.1106 -12.1106 -2.4619 -2.4619 -1.6790 -1.6790 -1.3172 -1.3172 -0.9701 -0.9701 -0.5883 -0.5883 -0.3391 -0.3391 6.3443 6.3443 7.3017 7.3017 k = 0.1863 0.1863-0.0000 ( 2772 PWs) bands (ev): -12.6264 -12.6264 -12.1048 -12.1048 -2.4411 -2.4411 -1.6595 -1.6595 -1.3275 -1.3275 -0.9536 -0.9536 -0.5737 -0.5737 -0.3326 -0.3326 6.2770 6.2770 7.2360 7.2360 k = 0.1765 0.1765-0.0000 ( 2776 PWs) bands (ev): -12.6383 -12.6383 -12.0989 -12.0989 -2.4216 -2.4216 -1.6428 -1.6428 -1.3393 -1.3393 -0.9318 -0.9318 -0.5586 -0.5586 -0.3259 -0.3259 6.2076 6.2076 7.1699 7.1699 k = 0.1667 0.1667-0.0000 ( 2774 PWs) bands (ev): -12.6499 -12.6499 -12.0931 -12.0931 -2.4035 -2.4035 -1.6285 -1.6285 -1.3524 -1.3524 -0.9056 -0.9056 -0.5428 -0.5428 -0.3190 -0.3190 6.1365 6.1365 7.1048 7.1048 k = 0.1569 0.1569-0.0000 ( 2775 PWs) bands (ev): -12.6611 -12.6611 -12.0875 -12.0875 -2.3870 -2.3870 -1.6160 -1.6160 -1.3662 -1.3662 -0.8766 -0.8766 -0.5261 -0.5261 -0.3120 -0.3120 6.0643 6.0643 7.0418 7.0418 k = 0.1471 0.1471-0.0000 ( 2775 PWs) bands (ev): -12.6718 -12.6718 -12.0820 -12.0820 -2.3721 -2.3721 -1.6049 -1.6049 -1.3805 -1.3805 -0.8461 -0.8461 -0.5084 -0.5084 -0.3049 -0.3049 5.9915 5.9915 6.9818 6.9818 k = 0.1373 0.1373-0.0000 ( 2783 PWs) bands (ev): -12.6821 -12.6821 -12.0767 -12.0767 -2.3587 -2.3587 -1.5947 -1.5947 -1.3950 -1.3950 -0.8153 -0.8153 -0.4896 -0.4896 -0.2979 -0.2979 5.9189 5.9189 6.9253 6.9253 k = 0.1275 0.1275-0.0000 ( 2785 PWs) bands (ev): -12.6918 -12.6918 -12.0716 -12.0716 -2.3469 -2.3469 -1.5852 -1.5852 -1.4092 -1.4092 -0.7854 -0.7854 -0.4693 -0.4693 -0.2908 -0.2908 5.8472 5.8472 6.8725 6.8725 k = 0.1176 0.1176-0.0000 ( 2791 PWs) bands (ev): -12.7009 -12.7009 -12.0668 -12.0668 -2.3365 -2.3365 -1.5762 -1.5762 -1.4230 -1.4230 -0.7574 -0.7574 -0.4476 -0.4476 -0.2840 -0.2840 5.7771 5.7771 6.8236 6.8236 k = 0.1078 0.1078-0.0000 ( 2791 PWs) bands (ev): -12.7095 -12.7095 -12.0623 -12.0623 -2.3275 -2.3275 -1.5676 -1.5676 -1.4362 -1.4362 -0.7318 -0.7318 -0.4245 -0.4245 -0.2773 -0.2773 5.7093 5.7093 6.7788 6.7788 k = 0.0980 0.0980-0.0000 ( 2787 PWs) bands (ev): -12.7174 -12.7174 -12.0581 -12.0581 -2.3199 -2.3199 -1.5593 -1.5593 -1.4487 -1.4487 -0.7091 -0.7091 -0.4004 -0.4004 -0.2708 -0.2708 5.6446 5.6446 6.7380 6.7380 k = 0.0882 0.0882-0.0000 ( 2795 PWs) bands (ev): -12.7246 -12.7246 -12.0542 -12.0542 -2.3134 -2.3134 -1.5514 -1.5514 -1.4602 -1.4602 -0.6896 -0.6896 -0.3758 -0.3758 -0.2647 -0.2647 5.5837 5.5837 6.7012 6.7012 k = 0.0784 0.0784-0.0000 ( 2797 PWs) bands (ev): -12.7312 -12.7312 -12.0506 -12.0506 -2.3081 -2.3081 -1.5440 -1.5440 -1.4707 -1.4707 -0.6729 -0.6729 -0.3513 -0.3513 -0.2591 -0.2591 5.5272 5.5272 6.6685 6.6685 k = 0.0686 0.0686-0.0000 ( 2797 PWs) bands (ev): -12.7370 -12.7370 -12.0475 -12.0475 -2.3037 -2.3037 -1.5371 -1.5371 -1.4802 -1.4802 -0.6590 -0.6590 -0.3275 -0.3275 -0.2539 -0.2539 5.4757 5.4757 6.6397 6.6397 k = 0.0588 0.0588-0.0000 ( 2805 PWs) bands (ev): -12.7421 -12.7421 -12.0447 -12.0447 -2.3001 -2.3001 -1.5309 -1.5309 -1.4885 -1.4885 -0.6476 -0.6476 -0.3054 -0.3054 -0.2493 -0.2493 5.4299 5.4299 6.6148 6.6148 k = 0.0490 0.0490-0.0000 ( 2795 PWs) bands (ev): -12.7465 -12.7465 -12.0423 -12.0423 -2.2973 -2.2973 -1.5253 -1.5253 -1.4956 -1.4956 -0.6383 -0.6383 -0.2853 -0.2853 -0.2452 -0.2452 5.3902 5.3902 6.5938 6.5938 k = 0.0392 0.0392-0.0000 ( 2791 PWs) bands (ev): -12.7500 -12.7500 -12.0403 -12.0403 -2.2952 -2.2952 -1.5206 -1.5206 -1.5014 -1.5014 -0.6311 -0.6311 -0.2681 -0.2681 -0.2419 -0.2419 5.3571 5.3571 6.5767 6.5767 k = 0.0294 0.0294-0.0000 ( 2791 PWs) bands (ev): -12.7528 -12.7528 -12.0388 -12.0388 -2.2936 -2.2936 -1.5169 -1.5169 -1.5060 -1.5060 -0.6257 -0.6257 -0.2542 -0.2542 -0.2392 -0.2392 5.3310 5.3310 6.5634 6.5634 k = 0.0196 0.0196-0.0000 ( 2791 PWs) bands (ev): -12.7548 -12.7548 -12.0377 -12.0377 -2.2925 -2.2925 -1.5142 -1.5142 -1.5093 -1.5093 -0.6219 -0.6219 -0.2440 -0.2440 -0.2373 -0.2373 5.3121 5.3121 6.5539 6.5539 k = 0.0098 0.0098-0.0000 ( 2791 PWs) bands (ev): -12.7560 -12.7560 -12.0370 -12.0370 -2.2919 -2.2919 -1.5125 -1.5125 -1.5113 -1.5113 -0.6197 -0.6197 -0.2378 -0.2378 -0.2361 -0.2361 5.3007 5.3007 6.5482 6.5482 k = 0.0000 0.0000 0.0000 ( 2801 PWs) bands (ev): -12.7564 -12.7564 -12.0368 -12.0368 -2.2917 -2.2917 -1.5120 -1.5120 -1.5120 -1.5120 -0.6190 -0.6190 -0.2357 -0.2357 -0.2357 -0.2357 5.2969 5.2969 6.5464 6.5464 k = 0.0000 0.0000 0.0000 ( 2801 PWs) bands (ev): -12.7564 -12.7564 -12.0368 -12.0368 -2.2917 -2.2917 -1.5120 -1.5120 -1.5120 -1.5120 -0.6190 -0.6190 -0.2357 -0.2357 -0.2357 -0.2357 5.2969 5.2969 6.5464 6.5464 k = 0.0079 0.0079 0.0079 ( 2789 PWs) bands (ev): -12.7560 -12.7560 -12.0370 -12.0370 -2.2919 -2.2919 -1.5125 -1.5125 -1.5113 -1.5113 -0.6197 -0.6197 -0.2378 -0.2378 -0.2360 -0.2360 5.3006 5.3006 6.5489 6.5489 k = 0.0159 0.0159 0.0159 ( 2789 PWs) bands (ev): -12.7549 -12.7549 -12.0377 -12.0377 -2.2925 -2.2925 -1.5142 -1.5142 -1.5093 -1.5093 -0.6219 -0.6219 -0.2441 -0.2441 -0.2371 -0.2371 5.3119 5.3119 6.5564 6.5564 k = 0.0238 0.0238 0.0238 ( 2789 PWs) bands (ev): -12.7529 -12.7529 -12.0387 -12.0387 -2.2935 -2.2935 -1.5170 -1.5170 -1.5060 -1.5060 -0.6256 -0.6256 -0.2543 -0.2543 -0.2388 -0.2388 5.3305 5.3305 6.5690 6.5690 k = 0.0317 0.0317 0.0317 ( 2789 PWs) bands (ev): -12.7502 -12.7502 -12.0402 -12.0402 -2.2951 -2.2951 -1.5208 -1.5208 -1.5013 -1.5013 -0.6310 -0.6310 -0.2681 -0.2681 -0.2411 -0.2411 5.3563 5.3563 6.5865 6.5865 k = 0.0397 0.0397 0.0397 ( 2794 PWs) bands (ev): -12.7466 -12.7466 -12.0422 -12.0422 -2.2972 -2.2972 -1.5258 -1.5258 -1.4953 -1.4953 -0.6383 -0.6383 -0.2852 -0.2852 -0.2442 -0.2442 5.3892 5.3892 6.6089 6.6089 k = 0.0476 0.0476 0.0476 ( 2788 PWs) bands (ev): -12.7424 -12.7424 -12.0445 -12.0445 -2.2999 -2.2999 -1.5317 -1.5317 -1.4880 -1.4880 -0.6476 -0.6476 -0.3048 -0.3048 -0.2479 -0.2479 5.4288 5.4288 6.6362 6.6362 k = 0.0556 0.0556 0.0556 ( 2788 PWs) bands (ev): -12.7374 -12.7374 -12.0472 -12.0472 -2.3033 -2.3033 -1.5386 -1.5386 -1.4794 -1.4794 -0.6593 -0.6593 -0.3265 -0.3265 -0.2522 -0.2522 5.4749 5.4749 6.6684 6.6684 k = 0.0635 0.0635 0.0635 ( 2794 PWs) bands (ev): -12.7316 -12.7316 -12.0503 -12.0503 -2.3074 -2.3074 -1.5465 -1.5465 -1.4696 -1.4696 -0.6736 -0.6736 -0.3494 -0.3494 -0.2573 -0.2573 5.5270 5.5270 6.7052 6.7052 k = 0.0714 0.0714 0.0714 ( 2788 PWs) bands (ev): -12.7252 -12.7252 -12.0537 -12.0537 -2.3124 -2.3124 -1.5553 -1.5553 -1.4586 -1.4586 -0.6909 -0.6909 -0.3727 -0.3727 -0.2630 -0.2630 5.5850 5.5850 6.7467 6.7467 k = 0.0794 0.0794 0.0794 ( 2806 PWs) bands (ev): -12.7181 -12.7181 -12.0574 -12.0574 -2.3182 -2.3182 -1.5649 -1.5649 -1.4468 -1.4468 -0.7114 -0.7114 -0.3957 -0.3957 -0.2694 -0.2694 5.6482 5.6482 6.7927 6.7927 k = 0.0873 0.0873 0.0873 ( 2794 PWs) bands (ev): -12.7103 -12.7103 -12.0614 -12.0614 -2.3250 -2.3250 -1.5753 -1.5753 -1.4341 -1.4341 -0.7349 -0.7349 -0.4176 -0.4176 -0.2764 -0.2764 5.7165 5.7165 6.8431 6.8431 k = 0.0952 0.0952 0.0952 ( 2794 PWs) bands (ev): -12.7019 -12.7019 -12.0657 -12.0657 -2.3327 -2.3327 -1.5864 -1.5864 -1.4213 -1.4213 -0.7613 -0.7613 -0.4382 -0.4382 -0.2841 -0.2841 5.7893 5.7893 6.8978 6.8978 k = 0.1032 0.1032 0.1032 ( 2797 PWs) bands (ev): -12.6930 -12.6930 -12.0702 -12.0702 -2.3415 -2.3415 -1.5981 -1.5981 -1.4086 -1.4086 -0.7899 -0.7899 -0.4572 -0.4572 -0.2924 -0.2924 5.8663 5.8663 6.9566 6.9566 k = 0.1111 0.1111 0.1111 ( 2797 PWs) bands (ev): -12.6834 -12.6834 -12.0749 -12.0749 -2.3512 -2.3512 -1.6104 -1.6104 -1.3969 -1.3969 -0.8196 -0.8196 -0.4745 -0.4745 -0.3013 -0.3013 5.9471 5.9471 7.0194 7.0194 k = 0.1190 0.1190 0.1190 ( 2794 PWs) bands (ev): -12.6734 -12.6734 -12.0797 -12.0797 -2.3620 -2.3620 -1.6232 -1.6232 -1.3870 -1.3870 -0.8491 -0.8491 -0.4902 -0.4902 -0.3110 -0.3110 6.0312 6.0312 7.0860 7.0860 k = 0.1270 0.1270 0.1270 ( 2788 PWs) bands (ev): -12.6628 -12.6628 -12.0847 -12.0847 -2.3737 -2.3737 -1.6364 -1.6364 -1.3802 -1.3802 -0.8767 -0.8767 -0.5047 -0.5047 -0.3212 -0.3212 6.1184 6.1184 7.1562 7.1562 k = 0.1349 0.1349 0.1349 ( 2779 PWs) bands (ev): -12.6519 -12.6519 -12.0897 -12.0897 -2.3863 -2.3863 -1.6499 -1.6499 -1.3780 -1.3780 -0.9005 -0.9005 -0.5181 -0.5181 -0.3321 -0.3321 6.2082 6.2082 7.2299 7.2299 k = 0.1429 0.1429 0.1429 ( 2779 PWs) bands (ev): -12.6405 -12.6405 -12.0948 -12.0948 -2.3999 -2.3999 -1.6637 -1.6637 -1.3817 -1.3817 -0.9187 -0.9187 -0.5308 -0.5308 -0.3437 -0.3437 6.3001 6.3001 7.3067 7.3067 k = 0.1508 0.1508 0.1508 ( 2779 PWs) bands (ev): -12.6288 -12.6288 -12.0999 -12.0999 -2.4143 -2.4143 -1.6777 -1.6777 -1.3923 -1.3923 -0.9301 -0.9301 -0.5427 -0.5427 -0.3559 -0.3559 6.3939 6.3939 7.3865 7.3866 k = 0.1587 0.1587 0.1587 ( 2773 PWs) bands (ev): -12.6168 -12.6168 -12.1050 -12.1050 -2.4295 -2.4295 -1.6918 -1.6918 -1.4102 -1.4102 -0.9340 -0.9340 -0.5541 -0.5541 -0.3688 -0.3688 6.4890 6.4890 7.4690 7.4690 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -12.6046 -12.6046 -12.1099 -12.1099 -2.4455 -2.4455 -1.7059 -1.7059 -1.4348 -1.4348 -0.9309 -0.9309 -0.5650 -0.5650 -0.3823 -0.3823 6.5849 6.5849 7.5538 7.5538 k = 0.1746 0.1746 0.1746 ( 2767 PWs) bands (ev): -12.5923 -12.5923 -12.1147 -12.1147 -2.4621 -2.4621 -1.7200 -1.7200 -1.4650 -1.4650 -0.9220 -0.9220 -0.5756 -0.5756 -0.3966 -0.3966 6.6811 6.6811 7.6404 7.6404 k = 0.1825 0.1825 0.1825 ( 2779 PWs) bands (ev): -12.5798 -12.5798 -12.1193 -12.1193 -2.4793 -2.4793 -1.7339 -1.7339 -1.4991 -1.4991 -0.9087 -0.9087 -0.5858 -0.5858 -0.4116 -0.4116 6.7771 6.7771 7.7284 7.7284 k = 0.1905 0.1905 0.1905 ( 2779 PWs) bands (ev): -12.5673 -12.5673 -12.1237 -12.1237 -2.4970 -2.4970 -1.7477 -1.7477 -1.5360 -1.5360 -0.8924 -0.8924 -0.5953 -0.5953 -0.4272 -0.4272 6.8721 6.8721 7.8171 7.8171 k = 0.1984 0.1984 0.1984 ( 2785 PWs) bands (ev): -12.5548 -12.5548 -12.1278 -12.1278 -2.5151 -2.5151 -1.7612 -1.7612 -1.5744 -1.5744 -0.8747 -0.8747 -0.6041 -0.6041 -0.4435 -0.4435 6.9653 6.9653 7.9056 7.9056 k = 0.2063 0.2063 0.2063 ( 2785 PWs) bands (ev): -12.5424 -12.5424 -12.1316 -12.1316 -2.5336 -2.5336 -1.7744 -1.7744 -1.6134 -1.6134 -0.8568 -0.8568 -0.6118 -0.6118 -0.4604 -0.4604 7.0557 7.0557 7.9927 7.9927 k = 0.2143 0.2143 0.2143 ( 2779 PWs) bands (ev): -12.5301 -12.5301 -12.1350 -12.1350 -2.5523 -2.5523 -1.7872 -1.7872 -1.6523 -1.6523 -0.8400 -0.8400 -0.6179 -0.6179 -0.4780 -0.4780 7.1420 7.1420 8.0766 8.0766 k = 0.2222 0.2222 0.2222 ( 2782 PWs) bands (ev): -12.5181 -12.5181 -12.1379 -12.1379 -2.5711 -2.5711 -1.7995 -1.7995 -1.6905 -1.6905 -0.8258 -0.8258 -0.6218 -0.6218 -0.4963 -0.4963 7.2227 7.2227 8.1548 8.1548 k = 0.2302 0.2302 0.2302 ( 2782 PWs) bands (ev): -12.5064 -12.5064 -12.1404 -12.1404 -2.5901 -2.5901 -1.8113 -1.8113 -1.7275 -1.7275 -0.8150 -0.8150 -0.6231 -0.6231 -0.5152 -0.5152 7.2963 7.2963 8.2237 8.2237 k = 0.2381 0.2381 0.2381 ( 2782 PWs) bands (ev): -12.4951 -12.4951 -12.1423 -12.1423 -2.6089 -2.6089 -1.8226 -1.8226 -1.7631 -1.7631 -0.8087 -0.8087 -0.6213 -0.6213 -0.5347 -0.5347 7.3608 7.3608 8.2790 8.2790 k = 0.2460 0.2460 0.2460 ( 2782 PWs) bands (ev): -12.4842 -12.4842 -12.1437 -12.1437 -2.6277 -2.6277 -1.8333 -1.8333 -1.7969 -1.7969 -0.8071 -0.8071 -0.6166 -0.6166 -0.5549 -0.5549 7.4144 7.4144 8.3158 8.3158 k = 0.2540 0.2540 0.2540 ( 2782 PWs) bands (ev): -12.4739 -12.4739 -12.1444 -12.1444 -2.6461 -2.6461 -1.8433 -1.8433 -1.8288 -1.8288 -0.8097 -0.8097 -0.6097 -0.6097 -0.5756 -0.5756 7.4557 7.4557 8.3311 8.3311 k = 0.2619 0.2619 0.2619 ( 2776 PWs) bands (ev): -12.4641 -12.4641 -12.1446 -12.1446 -2.6642 -2.6642 -1.8586 -1.8586 -1.8526 -1.8526 -0.8160 -0.8160 -0.6018 -0.6018 -0.5969 -0.5969 7.4840 7.4840 8.3257 8.3257 k = 0.2698 0.2698 0.2698 ( 2776 PWs) bands (ev): -12.4550 -12.4550 -12.1440 -12.1440 -2.6817 -2.6817 -1.8861 -1.8861 -1.8612 -1.8612 -0.8251 -0.8251 -0.6188 -0.6188 -0.5938 -0.5938 7.4994 7.4994 8.3032 8.3032 k = 0.2778 0.2778 0.2778 ( 2767 PWs) bands (ev): -12.4464 -12.4464 -12.1428 -12.1428 -2.6986 -2.6986 -1.9114 -1.9114 -1.8690 -1.8690 -0.8363 -0.8363 -0.6411 -0.6411 -0.5866 -0.5866 7.5033 7.5033 8.2695 8.2699 k = 0.2857 0.2857 0.2857 ( 2773 PWs) bands (ev): -12.4386 -12.4386 -12.1410 -12.1410 -2.7148 -2.7148 -1.9344 -1.9344 -1.8761 -1.8761 -0.8492 -0.8492 -0.6640 -0.6640 -0.5812 -0.5812 7.4975 7.4975 8.2238 8.2253 k = 0.2937 0.2937 0.2937 ( 2779 PWs) bands (ev): -12.4315 -12.4315 -12.1385 -12.1385 -2.7302 -2.7302 -1.9550 -1.9550 -1.8824 -1.8824 -0.8633 -0.8633 -0.6873 -0.6873 -0.5779 -0.5779 7.4846 7.4846 8.1745 8.1745 k = 0.3016 0.3016 0.3016 ( 2785 PWs) bands (ev): -12.4250 -12.4250 -12.1355 -12.1355 -2.7446 -2.7446 -1.9732 -1.9732 -1.8878 -1.8878 -0.8783 -0.8783 -0.7109 -0.7109 -0.5774 -0.5774 7.4668 7.4668 8.1240 8.1240 k = 0.3095 0.3095 0.3095 ( 2779 PWs) bands (ev): -12.4192 -12.4192 -12.1319 -12.1319 -2.7580 -2.7580 -1.9890 -1.9890 -1.8924 -1.8924 -0.8940 -0.8940 -0.7349 -0.7349 -0.5797 -0.5797 7.4465 7.4465 8.0733 8.0733 k = 0.3175 0.3175 0.3175 ( 2785 PWs) bands (ev): -12.4140 -12.4140 -12.1278 -12.1278 -2.7703 -2.7703 -2.0025 -2.0025 -1.8962 -1.8962 -0.9102 -0.9102 -0.7591 -0.7591 -0.5851 -0.5851 7.4252 7.4252 8.0233 8.0233 k = 0.3254 0.3254 0.3254 ( 2788 PWs) bands (ev): -12.4094 -12.4094 -12.1233 -12.1233 -2.7814 -2.7814 -2.0136 -2.0136 -1.8991 -1.8991 -0.9267 -0.9267 -0.7836 -0.7836 -0.5939 -0.5939 7.4045 7.4045 7.9745 7.9745 k = 0.3333 0.3333 0.3333 ( 2791 PWs) bands (ev): -12.4054 -12.4054 -12.1185 -12.1185 -2.7914 -2.7914 -2.0223 -2.0223 -1.9012 -1.9012 -0.9435 -0.9435 -0.8082 -0.8082 -0.6059 -0.6059 7.3854 7.3854 7.9273 7.9273 k = 0.3413 0.3413 0.3413 ( 2782 PWs) bands (ev): -12.4019 -12.4019 -12.1134 -12.1134 -2.8001 -2.8001 -2.0287 -2.0287 -1.9025 -1.9025 -0.9603 -0.9603 -0.8328 -0.8328 -0.6213 -0.6213 7.3686 7.3686 7.8820 7.8820 k = 0.3492 0.3492 0.3492 ( 2779 PWs) bands (ev): -12.3987 -12.3987 -12.1082 -12.1082 -2.8076 -2.8076 -2.0329 -2.0329 -1.9030 -1.9030 -0.9771 -0.9771 -0.8574 -0.8574 -0.6399 -0.6399 7.3548 7.3548 7.8387 7.8387 k = 0.3571 0.3571 0.3571 ( 2773 PWs) bands (ev): -12.3960 -12.3960 -12.1028 -12.1028 -2.8139 -2.8139 -2.0347 -2.0347 -1.9027 -1.9027 -0.9938 -0.9938 -0.8819 -0.8819 -0.6617 -0.6617 7.3441 7.3441 7.7975 7.7975 k = 0.3651 0.3651 0.3651 ( 2779 PWs) bands (ev): -12.3936 -12.3936 -12.0974 -12.0974 -2.8190 -2.8190 -2.0343 -2.0343 -1.9017 -1.9017 -1.0104 -1.0104 -0.9062 -0.9062 -0.6865 -0.6865 7.3367 7.3367 7.7585 7.7585 k = 0.3730 0.3730 0.3730 ( 2773 PWs) bands (ev): -12.3915 -12.3915 -12.0921 -12.0921 -2.8230 -2.8230 -2.0318 -2.0318 -1.9000 -1.9000 -1.0266 -1.0266 -0.9302 -0.9302 -0.7141 -0.7141 7.3326 7.3326 7.7218 7.7218 k = 0.3810 0.3810 0.3810 ( 2767 PWs) bands (ev): -12.3897 -12.3897 -12.0869 -12.0869 -2.8259 -2.8259 -2.0271 -2.0271 -1.8976 -1.8976 -1.0424 -1.0424 -0.9538 -0.9538 -0.7442 -0.7442 7.3317 7.3317 7.6874 7.6875 k = 0.3889 0.3889 0.3889 ( 2761 PWs) bands (ev): -12.3880 -12.3880 -12.0818 -12.0818 -2.8279 -2.8279 -2.0203 -2.0203 -1.8946 -1.8946 -1.0578 -1.0578 -0.9769 -0.9769 -0.7766 -0.7766 7.3338 7.3338 7.6553 7.6553 k = 0.3968 0.3968 0.3968 ( 2770 PWs) bands (ev): -12.3866 -12.3866 -12.0770 -12.0770 -2.8290 -2.8290 -2.0115 -2.0115 -1.8912 -1.8912 -1.0726 -1.0726 -0.9994 -0.9994 -0.8108 -0.8108 7.3385 7.3385 7.6255 7.6255 k = 0.4048 0.4048 0.4048 ( 2758 PWs) bands (ev): -12.3853 -12.3853 -12.0723 -12.0723 -2.8294 -2.8294 -2.0008 -2.0008 -1.8873 -1.8873 -1.0867 -1.0867 -1.0211 -1.0211 -0.8465 -0.8465 7.3456 7.3456 7.5980 7.5980 k = 0.4127 0.4127 0.4127 ( 2770 PWs) bands (ev): -12.3842 -12.3842 -12.0680 -12.0680 -2.8291 -2.8291 -1.9885 -1.9885 -1.8831 -1.8831 -1.1001 -1.1001 -1.0420 -1.0420 -0.8833 -0.8833 7.3544 7.3544 7.5728 7.5728 k = 0.4206 0.4206 0.4206 ( 2782 PWs) bands (ev): -12.3832 -12.3832 -12.0640 -12.0640 -2.8283 -2.8283 -1.9746 -1.9746 -1.8786 -1.8786 -1.1127 -1.1127 -1.0618 -1.0618 -0.9207 -0.9207 7.3647 7.3647 7.5499 7.5499 k = 0.4286 0.4286 0.4286 ( 2788 PWs) bands (ev): -12.3823 -12.3823 -12.0603 -12.0603 -2.8271 -2.8271 -1.9593 -1.9593 -1.8740 -1.8740 -1.1244 -1.1244 -1.0804 -1.0804 -0.9581 -0.9581 7.3760 7.3760 7.5292 7.5292 k = 0.4365 0.4365 0.4365 ( 2791 PWs) bands (ev): -12.3815 -12.3815 -12.0569 -12.0569 -2.8257 -2.8257 -1.9431 -1.9431 -1.8693 -1.8693 -1.1351 -1.1351 -1.0976 -1.0976 -0.9950 -0.9950 7.3877 7.3877 7.5108 7.5109 k = 0.4444 0.4444 0.4444 ( 2803 PWs) bands (ev): -12.3808 -12.3808 -12.0540 -12.0540 -2.8241 -2.8241 -1.9264 -1.9264 -1.8648 -1.8648 -1.1447 -1.1447 -1.1134 -1.1134 -1.0307 -1.0307 7.3993 7.3993 7.4946 7.4946 k = 0.4524 0.4524 0.4524 ( 2803 PWs) bands (ev): -12.3802 -12.3802 -12.0514 -12.0514 -2.8225 -2.8225 -1.9095 -1.9095 -1.8605 -1.8605 -1.1533 -1.1533 -1.1274 -1.1274 -1.0643 -1.0643 7.4104 7.4104 7.4805 7.4806 k = 0.4603 0.4603 0.4603 ( 2815 PWs) bands (ev): -12.3797 -12.3797 -12.0492 -12.0492 -2.8209 -2.8209 -1.8932 -1.8932 -1.8566 -1.8566 -1.1608 -1.1608 -1.1396 -1.1396 -1.0952 -1.0952 7.4204 7.4204 7.4687 7.4687 k = 0.4683 0.4683 0.4683 ( 2806 PWs) bands (ev): -12.3793 -12.3793 -12.0473 -12.0473 -2.8195 -2.8195 -1.8782 -1.8782 -1.8532 -1.8532 -1.1673 -1.1673 -1.1498 -1.1498 -1.1220 -1.1220 7.4290 7.4290 7.4591 7.4591 k = 0.4762 0.4762 0.4762 ( 2800 PWs) bands (ev): -12.3790 -12.3790 -12.0459 -12.0459 -2.8183 -2.8183 -1.8653 -1.8653 -1.8504 -1.8504 -1.1730 -1.1730 -1.1579 -1.1579 -1.1436 -1.1436 7.4355 7.4355 7.4516 7.4516 k = 0.4841 0.4841 0.4841 ( 2800 PWs) bands (ev): -12.3788 -12.3788 -12.0449 -12.0449 -2.8174 -2.8174 -1.8552 -1.8552 -1.8483 -1.8483 -1.1784 -1.1784 -1.1638 -1.1638 -1.1587 -1.1587 7.4396 7.4396 7.4463 7.4463 k = 0.4921 0.4921 0.4921 ( 2800 PWs) bands (ev): -12.3787 -12.3787 -12.0443 -12.0443 -2.8169 -2.8169 -1.8488 -1.8488 -1.8471 -1.8471 -1.1834 -1.1834 -1.1674 -1.1674 -1.1664 -1.1664 7.4415 7.4415 7.4431 7.4431 k = 0.5000 0.5000 0.5000 ( 2800 PWs) bands (ev): -12.3786 -12.3786 -12.0441 -12.0441 -2.8167 -2.8167 -1.8466 -1.8466 -1.8466 -1.8466 -1.1855 -1.1855 -1.1686 -1.1686 -1.1686 -1.1686 7.4420 7.4420 7.4420 7.4420 k = 0.5000 0.5000 0.5000 ( 2800 PWs) bands (ev): -12.3786 -12.3786 -12.0441 -12.0441 -2.8167 -2.8167 -1.8466 -1.8466 -1.8466 -1.8466 -1.1855 -1.1855 -1.1686 -1.1686 -1.1686 -1.1686 7.4420 7.4420 7.4420 7.4420 k = 0.4902 0.5000 0.4902 ( 2800 PWs) bands (ev): -12.3787 -12.3787 -12.0443 -12.0443 -2.8169 -2.8169 -1.8491 -1.8491 -1.8469 -1.8469 -1.1833 -1.1833 -1.1672 -1.1672 -1.1665 -1.1665 7.4412 7.4412 7.4433 7.4433 k = 0.4804 0.5000 0.4804 ( 2800 PWs) bands (ev): -12.3788 -12.3788 -12.0449 -12.0449 -2.8175 -2.8175 -1.8562 -1.8562 -1.8475 -1.8475 -1.1785 -1.1785 -1.1617 -1.1617 -1.1603 -1.1603 7.4383 7.4383 7.4469 7.4470 k = 0.4706 0.5000 0.4706 ( 2800 PWs) bands (ev): -12.3790 -12.3790 -12.0459 -12.0459 -2.8184 -2.8184 -1.8676 -1.8676 -1.8484 -1.8484 -1.1744 -1.1744 -1.1513 -1.1513 -1.1480 -1.1480 7.4322 7.4322 7.4521 7.4521 k = 0.4608 0.5000 0.4608 ( 2808 PWs) bands (ev): -12.3793 -12.3793 -12.0474 -12.0474 -2.8197 -2.8197 -1.8825 -1.8825 -1.8494 -1.8494 -1.1713 -1.1713 -1.1378 -1.1378 -1.1286 -1.1286 7.4228 7.4228 7.4583 7.4583 k = 0.4510 0.5000 0.4510 ( 2812 PWs) bands (ev): -12.3798 -12.3798 -12.0492 -12.0492 -2.8213 -2.8213 -1.9000 -1.9000 -1.8503 -1.8503 -1.1683 -1.1683 -1.1212 -1.1212 -1.1041 -1.1041 7.4105 7.4105 7.4653 7.4653 k = 0.4412 0.5000 0.4412 ( 2808 PWs) bands (ev): -12.3802 -12.3802 -12.0515 -12.0515 -2.8232 -2.8232 -1.9195 -1.9195 -1.8509 -1.8509 -1.1651 -1.1651 -1.1017 -1.1017 -1.0757 -1.0757 7.3958 7.3958 7.4734 7.4734 k = 0.4314 0.5000 0.4314 ( 2796 PWs) bands (ev): -12.3808 -12.3808 -12.0541 -12.0541 -2.8254 -2.8254 -1.9401 -1.9401 -1.8508 -1.8508 -1.1614 -1.1614 -1.0797 -1.0797 -1.0444 -1.0444 7.3793 7.3793 7.4829 7.4829 k = 0.4216 0.5000 0.4216 ( 2784 PWs) bands (ev): -12.3815 -12.3815 -12.0571 -12.0571 -2.8278 -2.8278 -1.9613 -1.9613 -1.8498 -1.8498 -1.1572 -1.1572 -1.0555 -1.0555 -1.0111 -1.0111 7.3613 7.3613 7.4937 7.4937 k = 0.4118 0.5000 0.4118 ( 2784 PWs) bands (ev): -12.3823 -12.3823 -12.0604 -12.0604 -2.8304 -2.8304 -1.9826 -1.9826 -1.8479 -1.8479 -1.1526 -1.1526 -1.0298 -1.0298 -0.9764 -0.9764 7.3423 7.3423 7.5060 7.5060 k = 0.4020 0.5000 0.4020 ( 2780 PWs) bands (ev): -12.3831 -12.3831 -12.0642 -12.0642 -2.8332 -2.8332 -2.0034 -2.0034 -1.8447 -1.8447 -1.1475 -1.1475 -1.0027 -1.0027 -0.9408 -0.9408 7.3229 7.3229 7.5198 7.5198 k = 0.3922 0.5000 0.3922 ( 2776 PWs) bands (ev): -12.3840 -12.3840 -12.0682 -12.0682 -2.8360 -2.8360 -2.0233 -2.0233 -1.8401 -1.8401 -1.1420 -1.1420 -0.9747 -0.9747 -0.9047 -0.9047 7.3035 7.3035 7.5350 7.5350 k = 0.3824 0.5000 0.3824 ( 2784 PWs) bands (ev): -12.3850 -12.3850 -12.0726 -12.0726 -2.8388 -2.8388 -2.0422 -2.0422 -1.8341 -1.8341 -1.1361 -1.1361 -0.9462 -0.9462 -0.8687 -0.8687 7.2845 7.2845 7.5519 7.5519 k = 0.3725 0.5000 0.3725 ( 2780 PWs) bands (ev): -12.3861 -12.3861 -12.0773 -12.0773 -2.8415 -2.8415 -2.0597 -2.0597 -1.8265 -1.8265 -1.1297 -1.1297 -0.9175 -0.9175 -0.8329 -0.8329 7.2666 7.2666 7.5704 7.5704 k = 0.3627 0.5000 0.3627 ( 2782 PWs) bands (ev): -12.3872 -12.3872 -12.0823 -12.0823 -2.8441 -2.8441 -2.0756 -2.0756 -1.8173 -1.8173 -1.1231 -1.1231 -0.8888 -0.8888 -0.7979 -0.7979 7.2502 7.2502 7.5905 7.5905 k = 0.3529 0.5000 0.3529 ( 2780 PWs) bands (ev): -12.3884 -12.3884 -12.0876 -12.0876 -2.8465 -2.8465 -2.0896 -2.0896 -1.8066 -1.8066 -1.1160 -1.1160 -0.8606 -0.8606 -0.7638 -0.7638 7.2357 7.2357 7.6122 7.6122 k = 0.3431 0.5000 0.3431 ( 2784 PWs) bands (ev): -12.3897 -12.3897 -12.0931 -12.0931 -2.8486 -2.8486 -2.1017 -2.1017 -1.7942 -1.7942 -1.1085 -1.1085 -0.8331 -0.8331 -0.7309 -0.7309 7.2236 7.2236 7.6357 7.6357 k = 0.3333 0.5000 0.3333 ( 2784 PWs) bands (ev): -12.3910 -12.3910 -12.0989 -12.0989 -2.8503 -2.8503 -2.1118 -2.1118 -1.7803 -1.7803 -1.1008 -1.1008 -0.8066 -0.8066 -0.6995 -0.6995 7.2142 7.2142 7.6610 7.6610 k = 0.3235 0.5000 0.3235 ( 2792 PWs) bands (ev): -12.3924 -12.3924 -12.1048 -12.1048 -2.8517 -2.8517 -2.1196 -2.1196 -1.7649 -1.7649 -1.0928 -1.0928 -0.7814 -0.7814 -0.6698 -0.6698 7.2079 7.2079 7.6880 7.6881 k = 0.3137 0.5000 0.3137 ( 2784 PWs) bands (ev): -12.3939 -12.3939 -12.1110 -12.1110 -2.8525 -2.8525 -2.1252 -2.1252 -1.7480 -1.7480 -1.0845 -1.0845 -0.7576 -0.7576 -0.6418 -0.6418 7.2052 7.2052 7.7170 7.7170 k = 0.3039 0.5000 0.3039 ( 2784 PWs) bands (ev): -12.3954 -12.3954 -12.1173 -12.1173 -2.8528 -2.8528 -2.1284 -2.1284 -1.7297 -1.7297 -1.0760 -1.0760 -0.7355 -0.7355 -0.6160 -0.6160 7.2062 7.2062 7.7477 7.7478 k = 0.2941 0.5000 0.2941 ( 2776 PWs) bands (ev): -12.3969 -12.3969 -12.1238 -12.1238 -2.8526 -2.8526 -2.1292 -2.1292 -1.7102 -1.7102 -1.0672 -1.0672 -0.7154 -0.7154 -0.5922 -0.5922 7.2113 7.2113 7.7805 7.7805 k = 0.2843 0.5000 0.2843 ( 2776 PWs) bands (ev): -12.3985 -12.3985 -12.1303 -12.1303 -2.8517 -2.8517 -2.1275 -2.1275 -1.6894 -1.6894 -1.0583 -1.0583 -0.6974 -0.6974 -0.5708 -0.5708 7.2207 7.2207 7.8152 7.8152 k = 0.2745 0.5000 0.2745 ( 2782 PWs) bands (ev): -12.4001 -12.4001 -12.1370 -12.1370 -2.8501 -2.8501 -2.1235 -2.1235 -1.6676 -1.6676 -1.0493 -1.0493 -0.6816 -0.6816 -0.5518 -0.5518 7.2346 7.2346 7.8520 7.8520 k = 0.2647 0.5000 0.2647 ( 2778 PWs) bands (ev): -12.4018 -12.4018 -12.1438 -12.1438 -2.8478 -2.8478 -2.1169 -2.1169 -1.6448 -1.6448 -1.0402 -1.0402 -0.6682 -0.6682 -0.5352 -0.5352 7.2532 7.2532 7.8908 7.8908 k = 0.2549 0.5000 0.2549 ( 2798 PWs) bands (ev): -12.4034 -12.4034 -12.1506 -12.1506 -2.8449 -2.8449 -2.1079 -2.1079 -1.6211 -1.6211 -1.0311 -1.0311 -0.6573 -0.6573 -0.5214 -0.5214 7.2766 7.2766 7.9317 7.9317 k = 0.2451 0.5000 0.2451 ( 2798 PWs) bands (ev): -12.4051 -12.4051 -12.1574 -12.1574 -2.8411 -2.8411 -2.0965 -2.0965 -1.5967 -1.5967 -1.0219 -1.0219 -0.6488 -0.6488 -0.5101 -0.5101 7.3049 7.3049 7.9748 7.9748 k = 0.2353 0.5000 0.2353 ( 2786 PWs) bands (ev): -12.4068 -12.4068 -12.1642 -12.1642 -2.8366 -2.8366 -2.0826 -2.0826 -1.5716 -1.5716 -1.0127 -1.0127 -0.6428 -0.6428 -0.5015 -0.5015 7.3381 7.3381 8.0201 8.0201 k = 0.2255 0.5000 0.2255 ( 2786 PWs) bands (ev): -12.4085 -12.4085 -12.1709 -12.1709 -2.8314 -2.8314 -2.0663 -2.0663 -1.5460 -1.5460 -1.0036 -1.0036 -0.6393 -0.6393 -0.4956 -0.4956 7.3762 7.3762 8.0676 8.0676 k = 0.2157 0.5000 0.2157 ( 2772 PWs) bands (ev): -12.4102 -12.4102 -12.1776 -12.1776 -2.8254 -2.8254 -2.0478 -2.0478 -1.5200 -1.5200 -0.9944 -0.9944 -0.6383 -0.6383 -0.4925 -0.4925 7.4192 7.4192 8.1169 8.1169 k = 0.2059 0.5000 0.2059 ( 2776 PWs) bands (ev): -12.4118 -12.4118 -12.1842 -12.1842 -2.8188 -2.8188 -2.0270 -2.0270 -1.4938 -1.4938 -0.9855 -0.9855 -0.6397 -0.6397 -0.4922 -0.4922 7.4670 7.4670 8.0924 8.0924 k = 0.1961 0.5000 0.1961 ( 2776 PWs) bands (ev): -12.4135 -12.4135 -12.1907 -12.1907 -2.8114 -2.8114 -2.0040 -2.0040 -1.4674 -1.4674 -0.9767 -0.9767 -0.6434 -0.6434 -0.4947 -0.4947 7.5193 7.5193 7.9916 7.9916 k = 0.1863 0.5000 0.1863 ( 2772 PWs) bands (ev): -12.4151 -12.4151 -12.1971 -12.1971 -2.8034 -2.8034 -1.9790 -1.9790 -1.4411 -1.4411 -0.9680 -0.9680 -0.6492 -0.6492 -0.5000 -0.5000 7.5758 7.5758 7.8935 7.8935 k = 0.1765 0.5000 0.1765 ( 2768 PWs) bands (ev): -12.4167 -12.4167 -12.2033 -12.2033 -2.7949 -2.7949 -1.9520 -1.9520 -1.4149 -1.4149 -0.9596 -0.9596 -0.6570 -0.6570 -0.5079 -0.5079 7.6348 7.6348 7.8007 7.8007 k = 0.1667 0.5000 0.1667 ( 2768 PWs) bands (ev): -12.4183 -12.4183 -12.2093 -12.2093 -2.7858 -2.7858 -1.9231 -1.9231 -1.3890 -1.3890 -0.9515 -0.9515 -0.6666 -0.6666 -0.5185 -0.5185 7.6735 7.6735 7.7366 7.7366 k = 0.1569 0.5000 0.1569 ( 2768 PWs) bands (ev): -12.4198 -12.4198 -12.2151 -12.2151 -2.7763 -2.7763 -1.8925 -1.8925 -1.3636 -1.3636 -0.9436 -0.9436 -0.6778 -0.6778 -0.5316 -0.5316 7.6097 7.6097 7.7834 7.7834 k = 0.1471 0.5000 0.1471 ( 2770 PWs) bands (ev): -12.4212 -12.4212 -12.2207 -12.2207 -2.7665 -2.7665 -1.8602 -1.8602 -1.3388 -1.3388 -0.9360 -0.9360 -0.6905 -0.6905 -0.5471 -0.5471 7.5300 7.5300 7.8539 7.8540 k = 0.1373 0.5000 0.1373 ( 2776 PWs) bands (ev): -12.4226 -12.4226 -12.2260 -12.2260 -2.7563 -2.7563 -1.8265 -1.8265 -1.3148 -1.3148 -0.9288 -0.9288 -0.7043 -0.7043 -0.5649 -0.5649 7.4533 7.4533 7.9253 7.9253 k = 0.1275 0.5000 0.1275 ( 2776 PWs) bands (ev): -12.4240 -12.4240 -12.2310 -12.2310 -2.7461 -2.7461 -1.7915 -1.7915 -1.2917 -1.2917 -0.9219 -0.9219 -0.7190 -0.7190 -0.5848 -0.5848 7.3812 7.3812 7.9188 7.9188 k = 0.1176 0.5000 0.1176 ( 2788 PWs) bands (ev): -12.4252 -12.4252 -12.2358 -12.2358 -2.7358 -2.7358 -1.7555 -1.7555 -1.2696 -1.2696 -0.9155 -0.9155 -0.7345 -0.7345 -0.6066 -0.6066 7.3140 7.3140 7.8518 7.8518 k = 0.1078 0.5000 0.1078 ( 2786 PWs) bands (ev): -12.4264 -12.4264 -12.2403 -12.2403 -2.7257 -2.7257 -1.7185 -1.7185 -1.2489 -1.2489 -0.9095 -0.9095 -0.7504 -0.7504 -0.6299 -0.6299 7.2520 7.2520 7.7867 7.7867 k = 0.0980 0.5000 0.0980 ( 2786 PWs) bands (ev): -12.4275 -12.4275 -12.2444 -12.2444 -2.7158 -2.7158 -1.6810 -1.6810 -1.2296 -1.2296 -0.9039 -0.9039 -0.7664 -0.7664 -0.6544 -0.6544 7.1952 7.1952 7.7262 7.7262 k = 0.0882 0.5000 0.0882 ( 2780 PWs) bands (ev): -12.4285 -12.4285 -12.2481 -12.2481 -2.7062 -2.7062 -1.6431 -1.6431 -1.2119 -1.2119 -0.8988 -0.8988 -0.7825 -0.7825 -0.6797 -0.6797 7.1437 7.1437 7.6708 7.6708 k = 0.0784 0.5000 0.0784 ( 2784 PWs) bands (ev): -12.4294 -12.4294 -12.2516 -12.2516 -2.6972 -2.6972 -1.6053 -1.6053 -1.1962 -1.1962 -0.8942 -0.8942 -0.7982 -0.7982 -0.7054 -0.7054 7.0975 7.0975 7.6207 7.6207 k = 0.0686 0.5000 0.0686 ( 2790 PWs) bands (ev): -12.4303 -12.4303 -12.2546 -12.2546 -2.6888 -2.6888 -1.5679 -1.5679 -1.1827 -1.1827 -0.8901 -0.8901 -0.8134 -0.8134 -0.7307 -0.7307 7.0568 7.0568 7.5763 7.5763 k = 0.0588 0.5000 0.0588 ( 2774 PWs) bands (ev): -12.4310 -12.4310 -12.2573 -12.2573 -2.6812 -2.6812 -1.5317 -1.5317 -1.1717 -1.1717 -0.8866 -0.8866 -0.8277 -0.8277 -0.7550 -0.7550 7.0214 7.0214 7.5375 7.5375 k = 0.0490 0.5000 0.0490 ( 2770 PWs) bands (ev): -12.4316 -12.4316 -12.2595 -12.2595 -2.6746 -2.6746 -1.4972 -1.4972 -1.1634 -1.1634 -0.8837 -0.8837 -0.8406 -0.8406 -0.7776 -0.7776 6.9915 6.9915 7.5044 7.5044 k = 0.0392 0.5000 0.0392 ( 2774 PWs) bands (ev): -12.4321 -12.4321 -12.2614 -12.2614 -2.6689 -2.6689 -1.4655 -1.4655 -1.1581 -1.1581 -0.8817 -0.8817 -0.8518 -0.8518 -0.7975 -0.7975 6.9669 6.9669 7.4773 7.4773 k = 0.0294 0.5000 0.0294 ( 2778 PWs) bands (ev): -12.4325 -12.4325 -12.2629 -12.2629 -2.6644 -2.6644 -1.4378 -1.4378 -1.1556 -1.1556 -0.8805 -0.8805 -0.8605 -0.8605 -0.8140 -0.8140 6.9479 6.9479 7.4561 7.4561 k = 0.0196 0.5000 0.0196 ( 2774 PWs) bands (ev): -12.4328 -12.4328 -12.2639 -12.2639 -2.6612 -2.6612 -1.4159 -1.4159 -1.1552 -1.1552 -0.8806 -0.8806 -0.8660 -0.8660 -0.8264 -0.8264 6.9343 6.9343 7.4409 7.4409 k = 0.0098 0.5000 0.0098 ( 2762 PWs) bands (ev): -12.4330 -12.4330 -12.2646 -12.2646 -2.6592 -2.6592 -1.4016 -1.4016 -1.1558 -1.1558 -0.8813 -0.8813 -0.8685 -0.8685 -0.8341 -0.8341 6.9261 6.9261 7.4318 7.4318 k = 0.0000 0.5000-0.0000 ( 2762 PWs) bands (ev): -12.4330 -12.4330 -12.2648 -12.2648 -2.6585 -2.6585 -1.3966 -1.3966 -1.1562 -1.1562 -0.8818 -0.8818 -0.8691 -0.8691 -0.8367 -0.8367 6.9234 6.9234 7.4287 7.4287 k = 0.5000 0.5000-0.0000 ( 2752 PWs) bands (ev): -12.4025 -12.4025 -12.1499 -12.1499 -3.0830 -3.0830 -2.5438 -2.5438 -1.1145 -1.1145 -0.8273 -0.8273 -0.4582 -0.4582 -0.3855 -0.3855 6.2594 6.2594 7.2025 7.2025 k = 0.5000 0.5000 0.0139 ( 2752 PWs) bands (ev): -12.4024 -12.4024 -12.1497 -12.1497 -3.0824 -3.0824 -2.5429 -2.5429 -1.1165 -1.1165 -0.8281 -0.8281 -0.4595 -0.4595 -0.3865 -0.3865 6.2614 6.2614 7.2089 7.2089 k = 0.5000 0.5000 0.0278 ( 2752 PWs) bands (ev): -12.4023 -12.4023 -12.1491 -12.1491 -3.0807 -3.0807 -2.5405 -2.5405 -1.1223 -1.1223 -0.8302 -0.8302 -0.4633 -0.4633 -0.3895 -0.3895 6.2673 6.2673 7.2278 7.2278 k = 0.5000 0.5000 0.0417 ( 2760 PWs) bands (ev): -12.4021 -12.4021 -12.1481 -12.1481 -3.0779 -3.0779 -2.5363 -2.5363 -1.1320 -1.1320 -0.8338 -0.8338 -0.4697 -0.4697 -0.3945 -0.3945 6.2772 6.2772 7.2593 7.2593 k = 0.5000 0.5000 0.0556 ( 2752 PWs) bands (ev): -12.4018 -12.4018 -12.1468 -12.1468 -3.0739 -3.0739 -2.5305 -2.5305 -1.1453 -1.1453 -0.8387 -0.8387 -0.4785 -0.4785 -0.4014 -0.4014 6.2909 6.2909 7.3032 7.3032 k = 0.5000 0.5000 0.0694 ( 2756 PWs) bands (ev): -12.4014 -12.4014 -12.1451 -12.1451 -3.0689 -3.0689 -2.5231 -2.5231 -1.1623 -1.1623 -0.8449 -0.8449 -0.4896 -0.4896 -0.4104 -0.4104 6.3084 6.3084 7.3592 7.3592 k = 0.5000 0.5000 0.0833 ( 2756 PWs) bands (ev): -12.4009 -12.4009 -12.1430 -12.1430 -3.0628 -3.0628 -2.5140 -2.5140 -1.1827 -1.1827 -0.8524 -0.8524 -0.5029 -0.5029 -0.4213 -0.4213 6.3296 6.3296 7.4271 7.4271 k = 0.5000 0.5000 0.0972 ( 2756 PWs) bands (ev): -12.4003 -12.4003 -12.1406 -12.1406 -3.0558 -3.0558 -2.5034 -2.5034 -1.2062 -1.2062 -0.8611 -0.8611 -0.5182 -0.5182 -0.4340 -0.4340 6.3543 6.3543 7.5065 7.5065 k = 0.5000 0.5000 0.1111 ( 2756 PWs) bands (ev): -12.3997 -12.3997 -12.1378 -12.1378 -3.0477 -3.0477 -2.4911 -2.4911 -1.2326 -1.2326 -0.8708 -0.8708 -0.5354 -0.5354 -0.4487 -0.4487 6.3825 6.3825 7.5970 7.5970 k = 0.5000 0.5000 0.1250 ( 2756 PWs) bands (ev): -12.3990 -12.3990 -12.1348 -12.1348 -3.0387 -3.0387 -2.4773 -2.4773 -1.2617 -1.2617 -0.8816 -0.8816 -0.5543 -0.5543 -0.4652 -0.4652 6.4139 6.4139 7.6982 7.6982 k = 0.5000 0.5000 0.1389 ( 2772 PWs) bands (ev): -12.3982 -12.3982 -12.1315 -12.1315 -3.0290 -3.0290 -2.4620 -2.4620 -1.2930 -1.2930 -0.8934 -0.8934 -0.5749 -0.5749 -0.4835 -0.4835 6.4484 6.4484 7.8097 7.8097 k = 0.5000 0.5000 0.1528 ( 2772 PWs) bands (ev): -12.3974 -12.3974 -12.1279 -12.1279 -3.0184 -3.0184 -2.4451 -2.4451 -1.3263 -1.3263 -0.9059 -0.9059 -0.5969 -0.5969 -0.5036 -0.5036 6.4858 6.4858 7.9310 7.9310 k = 0.5000 0.5000 0.1667 ( 2780 PWs) bands (ev): -12.3965 -12.3965 -12.1241 -12.1241 -3.0072 -3.0072 -2.4268 -2.4268 -1.3610 -1.3610 -0.9193 -0.9193 -0.6202 -0.6202 -0.5253 -0.5253 6.5259 6.5259 8.0617 8.0617 k = 0.5000 0.5000 0.1806 ( 2776 PWs) bands (ev): -12.3956 -12.3956 -12.1200 -12.1200 -2.9953 -2.9953 -2.4071 -2.4071 -1.3969 -1.3969 -0.9331 -0.9331 -0.6447 -0.6447 -0.5486 -0.5486 6.5684 6.5684 8.2013 8.2013 k = 0.5000 0.5000 0.1944 ( 2768 PWs) bands (ev): -12.3947 -12.3947 -12.1158 -12.1158 -2.9830 -2.9830 -2.3860 -2.3860 -1.4335 -1.4335 -0.9475 -0.9475 -0.6703 -0.6703 -0.5735 -0.5735 6.6130 6.6130 8.3202 8.3202 k = 0.5000 0.5000 0.2083 ( 2768 PWs) bands (ev): -12.3937 -12.3937 -12.1114 -12.1114 -2.9703 -2.9703 -2.3635 -2.3635 -1.4703 -1.4703 -0.9622 -0.9622 -0.6968 -0.6968 -0.5999 -0.5999 6.6596 6.6596 8.2451 8.2451 k = 0.5000 0.5000 0.2222 ( 2776 PWs) bands (ev): -12.3927 -12.3927 -12.1070 -12.1070 -2.9574 -2.9574 -2.3398 -2.3398 -1.5071 -1.5071 -0.9772 -0.9772 -0.7242 -0.7242 -0.6277 -0.6277 6.7078 6.7078 8.1723 8.1723 k = 0.5000 0.5000 0.2361 ( 2768 PWs) bands (ev): -12.3916 -12.3916 -12.1024 -12.1024 -2.9443 -2.9443 -2.3149 -2.3149 -1.5433 -1.5433 -0.9923 -0.9923 -0.7522 -0.7522 -0.6567 -0.6567 6.7573 6.7573 8.1025 8.1025 k = 0.5000 0.5000 0.2500 ( 2760 PWs) bands (ev): -12.3906 -12.3906 -12.0978 -12.0978 -2.9313 -2.9313 -2.2888 -2.2888 -1.5786 -1.5786 -1.0074 -1.0074 -0.7808 -0.7808 -0.6869 -0.6869 6.8078 6.8078 8.0358 8.0359 k = 0.5000 0.5000 0.2639 ( 2776 PWs) bands (ev): -12.3895 -12.3895 -12.0932 -12.0932 -2.9185 -2.9185 -2.2617 -2.2617 -1.6125 -1.6125 -1.0225 -1.0225 -0.8099 -0.8099 -0.7183 -0.7183 6.8590 6.8590 7.9724 7.9724 k = 0.5000 0.5000 0.2778 ( 2776 PWs) bands (ev): -12.3885 -12.3885 -12.0886 -12.0886 -2.9060 -2.9060 -2.2337 -2.2337 -1.6448 -1.6448 -1.0373 -1.0373 -0.8392 -0.8392 -0.7506 -0.7506 6.9104 6.9104 7.9124 7.9124 k = 0.5000 0.5000 0.2917 ( 2768 PWs) bands (ev): -12.3875 -12.3875 -12.0840 -12.0840 -2.8940 -2.8940 -2.2048 -2.2048 -1.6752 -1.6752 -1.0518 -1.0518 -0.8687 -0.8687 -0.7837 -0.7837 6.9619 6.9619 7.8558 7.8559 k = 0.5000 0.5000 0.3056 ( 2768 PWs) bands (ev): -12.3865 -12.3865 -12.0796 -12.0796 -2.8827 -2.8827 -2.1752 -2.1752 -1.7032 -1.7032 -1.0658 -1.0658 -0.8981 -0.8981 -0.8174 -0.8174 7.0128 7.0128 7.8028 7.8028 k = 0.5000 0.5000 0.3194 ( 2764 PWs) bands (ev): -12.3855 -12.3855 -12.0753 -12.0753 -2.8721 -2.8721 -2.1450 -2.1450 -1.7288 -1.7288 -1.0794 -1.0794 -0.9273 -0.9273 -0.8516 -0.8516 7.0630 7.0630 7.7532 7.7532 k = 0.5000 0.5000 0.3333 ( 2780 PWs) bands (ev): -12.3846 -12.3846 -12.0711 -12.0711 -2.8623 -2.8623 -2.1144 -2.1144 -1.7517 -1.7517 -1.0924 -1.0924 -0.9562 -0.9562 -0.8861 -0.8861 7.1118 7.1118 7.7073 7.7073 k = 0.5000 0.5000 0.3472 ( 2772 PWs) bands (ev): -12.3837 -12.3837 -12.0672 -12.0672 -2.8536 -2.8536 -2.0836 -2.0836 -1.7719 -1.7719 -1.1046 -1.1046 -0.9843 -0.9843 -0.9205 -0.9205 7.1590 7.1590 7.6650 7.6650 k = 0.5000 0.5000 0.3611 ( 2772 PWs) bands (ev): -12.3829 -12.3829 -12.0635 -12.0635 -2.8459 -2.8459 -2.0529 -2.0529 -1.7892 -1.7892 -1.1161 -1.1161 -1.0115 -1.0115 -0.9548 -0.9548 7.2040 7.2040 7.6263 7.6264 k = 0.5000 0.5000 0.3750 ( 2780 PWs) bands (ev): -12.3821 -12.3821 -12.0600 -12.0600 -2.8392 -2.8392 -2.0225 -2.0225 -1.8038 -1.8038 -1.1268 -1.1268 -1.0376 -1.0376 -0.9884 -0.9884 7.2465 7.2465 7.5913 7.5914 k = 0.5000 0.5000 0.3889 ( 2788 PWs) bands (ev): -12.3814 -12.3814 -12.0568 -12.0568 -2.8335 -2.8335 -1.9927 -1.9927 -1.8157 -1.8157 -1.1366 -1.1366 -1.0622 -1.0622 -1.0212 -1.0212 7.2859 7.2859 7.5600 7.5601 k = 0.5000 0.5000 0.4028 ( 2788 PWs) bands (ev): -12.3808 -12.3808 -12.0539 -12.0539 -2.8289 -2.8289 -1.9641 -1.9641 -1.8252 -1.8252 -1.1454 -1.1454 -1.0850 -1.0850 -1.0524 -1.0524 7.3219 7.3219 7.5323 7.5325 k = 0.5000 0.5000 0.4167 ( 2812 PWs) bands (ev): -12.3802 -12.3802 -12.0514 -12.0514 -2.8252 -2.8252 -1.9370 -1.9370 -1.8324 -1.8324 -1.1534 -1.1534 -1.1058 -1.1058 -1.0817 -1.0817 7.3539 7.3539 7.5083 7.5086 k = 0.5000 0.5000 0.4306 ( 2812 PWs) bands (ev): -12.3797 -12.3797 -12.0492 -12.0492 -2.8223 -2.8223 -1.9122 -1.9122 -1.8378 -1.8378 -1.1603 -1.1603 -1.1241 -1.1241 -1.1083 -1.1083 7.3817 7.3817 7.4881 7.4884 k = 0.5000 0.5000 0.4444 ( 2812 PWs) bands (ev): -12.3793 -12.3793 -12.0474 -12.0474 -2.8201 -2.8201 -1.8902 -1.8902 -1.8415 -1.8415 -1.1664 -1.1664 -1.1396 -1.1396 -1.1313 -1.1313 7.4048 7.4048 7.4715 7.4717 k = 0.5000 0.5000 0.4583 ( 2800 PWs) bands (ev): -12.3790 -12.3790 -12.0459 -12.0459 -2.8185 -2.8185 -1.8720 -1.8720 -1.8440 -1.8440 -1.1719 -1.1719 -1.1520 -1.1520 -1.1495 -1.1495 7.4227 7.4227 7.4586 7.4586 k = 0.5000 0.5000 0.4722 ( 2800 PWs) bands (ev): -12.3788 -12.3788 -12.0449 -12.0449 -2.8175 -2.8175 -1.8582 -1.8582 -1.8456 -1.8456 -1.1779 -1.1779 -1.1615 -1.1615 -1.1612 -1.1612 7.4347 7.4347 7.4494 7.4494 k = 0.5000 0.5000 0.4861 ( 2800 PWs) bands (ev): -12.3787 -12.3787 -12.0443 -12.0443 -2.8169 -2.8169 -1.8496 -1.8496 -1.8464 -1.8464 -1.1833 -1.1833 -1.1671 -1.1671 -1.1667 -1.1667 7.4406 7.4406 7.4438 7.4438 k = 0.5000 0.5000 0.5000 ( 2800 PWs) bands (ev): -12.3786 -12.3786 -12.0441 -12.0441 -2.8167 -2.8167 -1.8466 -1.8466 -1.8466 -1.8466 -1.1855 -1.1855 -1.1686 -1.1686 -1.1686 -1.1686 7.4420 7.4420 7.4420 7.4420 Writing output data file IN.save init_run : 0.15s CPU 0.25s WALL ( 1 calls) electrons : 27.60s CPU 28.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 27.60s CPU 28.31s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 279 calls) cegterg : 25.30s CPU 25.74s WALL ( 373 calls) Called by sum_band: Called by *egterg: h_psi : 10.72s CPU 11.04s WALL ( 6498 calls) s_psi : 0.38s CPU 0.38s WALL ( 6498 calls) g_psi : 0.04s CPU 0.04s WALL ( 5846 calls) cdiaghg : 13.16s CPU 13.46s WALL ( 6125 calls) cegterg:over : 0.73s CPU 0.75s WALL ( 5846 calls) cegterg:upda : 0.71s CPU 0.64s WALL ( 5846 calls) cegterg:last : 0.29s CPU 0.30s WALL ( 847 calls) cdiaghg:chol : 0.69s CPU 0.72s WALL ( 6125 calls) cdiaghg:inve : 0.14s CPU 0.15s WALL ( 6125 calls) cdiaghg:para : 1.02s CPU 0.98s WALL ( 12250 calls) Called by h_psi: h_psi:vloc : 9.86s CPU 10.10s WALL ( 6498 calls) h_psi:vnl : 0.83s CPU 0.91s WALL ( 6498 calls) add_vuspsi : 0.44s CPU 0.45s WALL ( 6498 calls) General routines calbec : 0.39s CPU 0.45s WALL ( 6498 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 9.13s CPU 9.34s WALL ( 207320 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.12s WALL ( 558 calls) Parallel routines fft_scatter : 4.55s CPU 4.76s WALL ( 207343 calls) PWSCF : 33.02s CPU 40.61s WALL This run was terminated on: 11:19: 1 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=