Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:52 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: ./ZrPt.save/ file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 37 17 5 1035 321 57 Max 38 18 6 1040 333 62 Sum 1353 621 193 37385 11753 2103 bravais-lattice index = 14 lattice parameter (alat) = 6.2550 a.u. unit-cell volume = 244.7262 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.254993 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Pt 10.00 195.08400 Pt( 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= 369 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 2) = ( 0.0000000 0.0104167 -0.0000000), wk = 0.0027100 k( 3) = ( 0.0000000 0.0208333 -0.0000000), wk = 0.0027100 k( 4) = ( 0.0000000 0.0312500 -0.0000000), wk = 0.0027100 k( 5) = ( 0.0000000 0.0416667 -0.0000000), wk = 0.0027100 k( 6) = ( 0.0000000 0.0520833 -0.0000000), wk = 0.0027100 k( 7) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0027100 k( 8) = ( 0.0000000 0.0729167 -0.0000000), wk = 0.0027100 k( 9) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0027100 k( 10) = ( 0.0000000 0.0937500 -0.0000000), wk = 0.0027100 k( 11) = ( 0.0000000 0.1041667 -0.0000000), wk = 0.0027100 k( 12) = ( 0.0000000 0.1145833 -0.0000000), wk = 0.0027100 k( 13) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0027100 k( 14) = ( 0.0000000 0.1354167 -0.0000000), wk = 0.0027100 k( 15) = ( 0.0000000 0.1458333 -0.0000000), wk = 0.0027100 k( 16) = ( 0.0000000 0.1562500 -0.0000000), wk = 0.0027100 k( 17) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0027100 k( 18) = ( 0.0000000 0.1770833 -0.0000000), wk = 0.0027100 k( 19) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0027100 k( 20) = ( 0.0000000 0.1979167 -0.0000000), wk = 0.0027100 k( 21) = ( 0.0000000 0.2083333 -0.0000000), wk = 0.0027100 k( 22) = ( 0.0000000 0.2187500 -0.0000000), wk = 0.0027100 k( 23) = ( 0.0000000 0.2291667 -0.0000000), wk = 0.0027100 k( 24) = ( 0.0000000 0.2395833 -0.0000000), wk = 0.0027100 k( 25) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0027100 k( 26) = ( 0.0000000 0.2604167 -0.0000000), wk = 0.0027100 k( 27) = ( 0.0000000 0.2708333 -0.0000000), wk = 0.0027100 k( 28) = ( 0.0000000 0.2812500 -0.0000000), wk = 0.0027100 k( 29) = ( 0.0000000 0.2916667 -0.0000000), wk = 0.0027100 k( 30) = ( 0.0000000 0.3020833 -0.0000000), wk = 0.0027100 k( 31) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0027100 k( 32) = ( 0.0000000 0.3229167 -0.0000000), wk = 0.0027100 k( 33) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0027100 k( 34) = ( 0.0000000 0.3437500 -0.0000000), wk = 0.0027100 k( 35) = ( 0.0000000 0.3541667 -0.0000000), wk = 0.0027100 k( 36) = ( 0.0000000 0.3645833 -0.0000000), wk = 0.0027100 k( 37) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0027100 k( 38) = ( 0.0000000 0.3854167 -0.0000000), wk = 0.0027100 k( 39) = ( 0.0000000 0.3958333 -0.0000000), wk = 0.0027100 k( 40) = ( 0.0000000 0.4062500 -0.0000000), wk = 0.0027100 k( 41) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0027100 k( 42) = ( 0.0000000 0.4270833 -0.0000000), wk = 0.0027100 k( 43) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0027100 k( 44) = ( 0.0000000 0.4479167 -0.0000000), wk = 0.0027100 k( 45) = ( 0.0000000 0.4583333 -0.0000000), wk = 0.0027100 k( 46) = ( 0.0000000 0.4687500 -0.0000000), wk = 0.0027100 k( 47) = ( 0.0000000 0.4791667 -0.0000000), wk = 0.0027100 k( 48) = ( 0.0000000 0.4895833 -0.0000000), wk = 0.0027100 k( 49) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 50) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 51) = ( 0.0104167 0.5000000 -0.0000000), wk = 0.0027100 k( 52) = ( 0.0208333 0.5000000 -0.0000000), wk = 0.0027100 k( 53) = ( 0.0312500 0.5000000 -0.0000000), wk = 0.0027100 k( 54) = ( 0.0416667 0.5000000 -0.0000000), wk = 0.0027100 k( 55) = ( 0.0520833 0.5000000 -0.0000000), wk = 0.0027100 k( 56) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0027100 k( 57) = ( 0.0729167 0.5000000 -0.0000000), wk = 0.0027100 k( 58) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0027100 k( 59) = ( 0.0937500 0.5000000 -0.0000000), wk = 0.0027100 k( 60) = ( 0.1041667 0.5000000 -0.0000000), wk = 0.0027100 k( 61) = ( 0.1145833 0.5000000 -0.0000000), wk = 0.0027100 k( 62) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0027100 k( 63) = ( 0.1354167 0.5000000 -0.0000000), wk = 0.0027100 k( 64) = ( 0.1458333 0.5000000 -0.0000000), wk = 0.0027100 k( 65) = ( 0.1562500 0.5000000 -0.0000000), wk = 0.0027100 k( 66) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0027100 k( 67) = ( 0.1770833 0.5000000 -0.0000000), wk = 0.0027100 k( 68) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0027100 k( 69) = ( 0.1979167 0.5000000 -0.0000000), wk = 0.0027100 k( 70) = ( 0.2083333 0.5000000 -0.0000000), wk = 0.0027100 k( 71) = ( 0.2187500 0.5000000 -0.0000000), wk = 0.0027100 k( 72) = ( 0.2291667 0.5000000 -0.0000000), wk = 0.0027100 k( 73) = ( 0.2395833 0.5000000 -0.0000000), wk = 0.0027100 k( 74) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0027100 k( 75) = ( 0.2604167 0.5000000 -0.0000000), wk = 0.0027100 k( 76) = ( 0.2708333 0.5000000 -0.0000000), wk = 0.0027100 k( 77) = ( 0.2812500 0.5000000 -0.0000000), wk = 0.0027100 k( 78) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0027100 k( 79) = ( 0.3020833 0.5000000 -0.0000000), wk = 0.0027100 k( 80) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0027100 k( 81) = ( 0.3229167 0.5000000 -0.0000000), wk = 0.0027100 k( 82) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0027100 k( 83) = ( 0.3437500 0.5000000 -0.0000000), wk = 0.0027100 k( 84) = ( 0.3541667 0.5000000 -0.0000000), wk = 0.0027100 k( 85) = ( 0.3645833 0.5000000 -0.0000000), wk = 0.0027100 k( 86) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0027100 k( 87) = ( 0.3854167 0.5000000 -0.0000000), wk = 0.0027100 k( 88) = ( 0.3958333 0.5000000 -0.0000000), wk = 0.0027100 k( 89) = ( 0.4062500 0.5000000 -0.0000000), wk = 0.0027100 k( 90) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0027100 k( 91) = ( 0.4270833 0.5000000 -0.0000000), wk = 0.0027100 k( 92) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0027100 k( 93) = ( 0.4479167 0.5000000 -0.0000000), wk = 0.0027100 k( 94) = ( 0.4583333 0.5000000 -0.0000000), wk = 0.0027100 k( 95) = ( 0.4687500 0.5000000 -0.0000000), wk = 0.0027100 k( 96) = ( 0.4791667 0.5000000 -0.0000000), wk = 0.0027100 k( 97) = ( 0.4895833 0.5000000 -0.0000000), wk = 0.0027100 k( 98) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027100 k( 99) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027100 k( 100) = ( 0.4926471 0.4926471 -0.0000000), wk = 0.0027100 k( 101) = ( 0.4852941 0.4852941 -0.0000000), wk = 0.0027100 k( 102) = ( 0.4779412 0.4779412 -0.0000000), wk = 0.0027100 k( 103) = ( 0.4705882 0.4705882 -0.0000000), wk = 0.0027100 k( 104) = ( 0.4632353 0.4632353 -0.0000000), wk = 0.0027100 k( 105) = ( 0.4558823 0.4558823 -0.0000000), wk = 0.0027100 k( 106) = ( 0.4485294 0.4485294 -0.0000000), wk = 0.0027100 k( 107) = ( 0.4411765 0.4411765 -0.0000000), wk = 0.0027100 k( 108) = ( 0.4338235 0.4338235 -0.0000000), wk = 0.0027100 k( 109) = ( 0.4264706 0.4264706 -0.0000000), wk = 0.0027100 k( 110) = ( 0.4191177 0.4191176 -0.0000000), wk = 0.0027100 k( 111) = ( 0.4117647 0.4117647 -0.0000000), wk = 0.0027100 k( 112) = ( 0.4044118 0.4044118 -0.0000000), wk = 0.0027100 k( 113) = ( 0.3970588 0.3970588 -0.0000000), wk = 0.0027100 k( 114) = ( 0.3897059 0.3897059 -0.0000000), wk = 0.0027100 k( 115) = ( 0.3823529 0.3823529 -0.0000000), wk = 0.0027100 k( 116) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0027100 k( 117) = ( 0.3676471 0.3676471 -0.0000000), wk = 0.0027100 k( 118) = ( 0.3602941 0.3602941 -0.0000000), wk = 0.0027100 k( 119) = ( 0.3529412 0.3529412 -0.0000000), wk = 0.0027100 k( 120) = ( 0.3455882 0.3455882 -0.0000000), wk = 0.0027100 k( 121) = ( 0.3382353 0.3382353 -0.0000000), wk = 0.0027100 k( 122) = ( 0.3308823 0.3308823 -0.0000000), wk = 0.0027100 k( 123) = ( 0.3235294 0.3235294 -0.0000000), wk = 0.0027100 k( 124) = ( 0.3161765 0.3161765 -0.0000000), wk = 0.0027100 k( 125) = ( 0.3088235 0.3088235 -0.0000000), wk = 0.0027100 k( 126) = ( 0.3014706 0.3014706 -0.0000000), wk = 0.0027100 k( 127) = ( 0.2941177 0.2941176 -0.0000000), wk = 0.0027100 k( 128) = ( 0.2867647 0.2867647 -0.0000000), wk = 0.0027100 k( 129) = ( 0.2794118 0.2794118 -0.0000000), wk = 0.0027100 k( 130) = ( 0.2720588 0.2720588 -0.0000000), wk = 0.0027100 k( 131) = ( 0.2647059 0.2647059 -0.0000000), wk = 0.0027100 k( 132) = ( 0.2573529 0.2573529 -0.0000000), wk = 0.0027100 k( 133) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0027100 k( 134) = ( 0.2426471 0.2426471 -0.0000000), wk = 0.0027100 k( 135) = ( 0.2352941 0.2352941 -0.0000000), wk = 0.0027100 k( 136) = ( 0.2279412 0.2279412 -0.0000000), wk = 0.0027100 k( 137) = ( 0.2205882 0.2205882 -0.0000000), wk = 0.0027100 k( 138) = ( 0.2132353 0.2132353 -0.0000000), wk = 0.0027100 k( 139) = ( 0.2058823 0.2058823 -0.0000000), wk = 0.0027100 k( 140) = ( 0.1985294 0.1985294 -0.0000000), wk = 0.0027100 k( 141) = ( 0.1911765 0.1911765 -0.0000000), wk = 0.0027100 k( 142) = ( 0.1838235 0.1838235 -0.0000000), wk = 0.0027100 k( 143) = ( 0.1764706 0.1764706 -0.0000000), wk = 0.0027100 k( 144) = ( 0.1691177 0.1691176 -0.0000000), wk = 0.0027100 k( 145) = ( 0.1617647 0.1617647 -0.0000000), wk = 0.0027100 k( 146) = ( 0.1544118 0.1544118 -0.0000000), wk = 0.0027100 k( 147) = ( 0.1470588 0.1470588 -0.0000000), wk = 0.0027100 k( 148) = ( 0.1397059 0.1397059 -0.0000000), wk = 0.0027100 k( 149) = ( 0.1323529 0.1323529 -0.0000000), wk = 0.0027100 k( 150) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0027100 k( 151) = ( 0.1176471 0.1176471 -0.0000000), wk = 0.0027100 k( 152) = ( 0.1102941 0.1102941 -0.0000000), wk = 0.0027100 k( 153) = ( 0.1029412 0.1029412 -0.0000000), wk = 0.0027100 k( 154) = ( 0.0955882 0.0955882 -0.0000000), wk = 0.0027100 k( 155) = ( 0.0882353 0.0882353 -0.0000000), wk = 0.0027100 k( 156) = ( 0.0808824 0.0808823 -0.0000000), wk = 0.0027100 k( 157) = ( 0.0735294 0.0735294 -0.0000000), wk = 0.0027100 k( 158) = ( 0.0661765 0.0661765 -0.0000000), wk = 0.0027100 k( 159) = ( 0.0588235 0.0588235 -0.0000000), wk = 0.0027100 k( 160) = ( 0.0514706 0.0514706 -0.0000000), wk = 0.0027100 k( 161) = ( 0.0441177 0.0441176 -0.0000000), wk = 0.0027100 k( 162) = ( 0.0367647 0.0367647 -0.0000000), wk = 0.0027100 k( 163) = ( 0.0294118 0.0294118 -0.0000000), wk = 0.0027100 k( 164) = ( 0.0220588 0.0220588 -0.0000000), wk = 0.0027100 k( 165) = ( 0.0147059 0.0147059 -0.0000000), wk = 0.0027100 k( 166) = ( 0.0073529 0.0073529 -0.0000000), wk = 0.0027100 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 169) = ( 0.0060241 0.0060241 0.0060241), wk = 0.0027100 k( 170) = ( 0.0120482 0.0120482 0.0120482), wk = 0.0027100 k( 171) = ( 0.0180723 0.0180723 0.0180723), wk = 0.0027100 k( 172) = ( 0.0240964 0.0240964 0.0240964), wk = 0.0027100 k( 173) = ( 0.0301205 0.0301205 0.0301205), wk = 0.0027100 k( 174) = ( 0.0361446 0.0361446 0.0361446), wk = 0.0027100 k( 175) = ( 0.0421687 0.0421687 0.0421687), wk = 0.0027100 k( 176) = ( 0.0481928 0.0481928 0.0481928), wk = 0.0027100 k( 177) = ( 0.0542169 0.0542169 0.0542169), wk = 0.0027100 k( 178) = ( 0.0602410 0.0602410 0.0602410), wk = 0.0027100 k( 179) = ( 0.0662651 0.0662651 0.0662651), wk = 0.0027100 k( 180) = ( 0.0722892 0.0722892 0.0722892), wk = 0.0027100 k( 181) = ( 0.0783133 0.0783132 0.0783132), wk = 0.0027100 k( 182) = ( 0.0843374 0.0843373 0.0843373), wk = 0.0027100 k( 183) = ( 0.0903614 0.0903614 0.0903614), wk = 0.0027100 k( 184) = ( 0.0963855 0.0963855 0.0963855), wk = 0.0027100 k( 185) = ( 0.1024096 0.1024096 0.1024096), wk = 0.0027100 k( 186) = ( 0.1084337 0.1084337 0.1084337), wk = 0.0027100 k( 187) = ( 0.1144578 0.1144578 0.1144578), wk = 0.0027100 k( 188) = ( 0.1204819 0.1204819 0.1204819), wk = 0.0027100 k( 189) = ( 0.1265060 0.1265060 0.1265060), wk = 0.0027100 k( 190) = ( 0.1325301 0.1325301 0.1325301), wk = 0.0027100 k( 191) = ( 0.1385542 0.1385542 0.1385542), wk = 0.0027100 k( 192) = ( 0.1445783 0.1445783 0.1445783), wk = 0.0027100 k( 193) = ( 0.1506024 0.1506024 0.1506024), wk = 0.0027100 k( 194) = ( 0.1566265 0.1566265 0.1566265), wk = 0.0027100 k( 195) = ( 0.1626506 0.1626506 0.1626506), wk = 0.0027100 k( 196) = ( 0.1686747 0.1686747 0.1686747), wk = 0.0027100 k( 197) = ( 0.1746988 0.1746988 0.1746988), wk = 0.0027100 k( 198) = ( 0.1807229 0.1807229 0.1807229), wk = 0.0027100 k( 199) = ( 0.1867470 0.1867470 0.1867470), wk = 0.0027100 k( 200) = ( 0.1927711 0.1927711 0.1927711), wk = 0.0027100 k( 201) = ( 0.1987952 0.1987952 0.1987952), wk = 0.0027100 k( 202) = ( 0.2048193 0.2048193 0.2048193), wk = 0.0027100 k( 203) = ( 0.2108434 0.2108434 0.2108434), wk = 0.0027100 k( 204) = ( 0.2168675 0.2168675 0.2168675), wk = 0.0027100 k( 205) = ( 0.2228916 0.2228916 0.2228916), wk = 0.0027100 k( 206) = ( 0.2289157 0.2289157 0.2289157), wk = 0.0027100 k( 207) = ( 0.2349398 0.2349398 0.2349398), wk = 0.0027100 k( 208) = ( 0.2409639 0.2409639 0.2409639), wk = 0.0027100 k( 209) = ( 0.2469880 0.2469879 0.2469879), wk = 0.0027100 k( 210) = ( 0.2530120 0.2530120 0.2530120), wk = 0.0027100 k( 211) = ( 0.2590361 0.2590361 0.2590361), wk = 0.0027100 k( 212) = ( 0.2650602 0.2650602 0.2650602), wk = 0.0027100 k( 213) = ( 0.2710843 0.2710843 0.2710843), wk = 0.0027100 k( 214) = ( 0.2771084 0.2771084 0.2771084), wk = 0.0027100 k( 215) = ( 0.2831325 0.2831325 0.2831325), wk = 0.0027100 k( 216) = ( 0.2891566 0.2891566 0.2891566), wk = 0.0027100 k( 217) = ( 0.2951807 0.2951807 0.2951807), wk = 0.0027100 k( 218) = ( 0.3012048 0.3012048 0.3012048), wk = 0.0027100 k( 219) = ( 0.3072289 0.3072289 0.3072289), wk = 0.0027100 k( 220) = ( 0.3132530 0.3132530 0.3132530), wk = 0.0027100 k( 221) = ( 0.3192771 0.3192771 0.3192771), wk = 0.0027100 k( 222) = ( 0.3253012 0.3253012 0.3253012), wk = 0.0027100 k( 223) = ( 0.3313253 0.3313253 0.3313253), wk = 0.0027100 k( 224) = ( 0.3373494 0.3373494 0.3373494), wk = 0.0027100 k( 225) = ( 0.3433735 0.3433735 0.3433735), wk = 0.0027100 k( 226) = ( 0.3493976 0.3493976 0.3493976), wk = 0.0027100 k( 227) = ( 0.3554217 0.3554217 0.3554217), wk = 0.0027100 k( 228) = ( 0.3614458 0.3614458 0.3614458), wk = 0.0027100 k( 229) = ( 0.3674699 0.3674699 0.3674699), wk = 0.0027100 k( 230) = ( 0.3734940 0.3734940 0.3734940), wk = 0.0027100 k( 231) = ( 0.3795181 0.3795181 0.3795181), wk = 0.0027100 k( 232) = ( 0.3855422 0.3855422 0.3855422), wk = 0.0027100 k( 233) = ( 0.3915663 0.3915663 0.3915663), wk = 0.0027100 k( 234) = ( 0.3975904 0.3975904 0.3975904), wk = 0.0027100 k( 235) = ( 0.4036145 0.4036145 0.4036145), wk = 0.0027100 k( 236) = ( 0.4096385 0.4096385 0.4096385), wk = 0.0027100 k( 237) = ( 0.4156627 0.4156626 0.4156626), wk = 0.0027100 k( 238) = ( 0.4216867 0.4216867 0.4216867), wk = 0.0027100 k( 239) = ( 0.4277108 0.4277108 0.4277108), wk = 0.0027100 k( 240) = ( 0.4337349 0.4337349 0.4337349), wk = 0.0027100 k( 241) = ( 0.4397590 0.4397590 0.4397590), wk = 0.0027100 k( 242) = ( 0.4457831 0.4457831 0.4457831), wk = 0.0027100 k( 243) = ( 0.4518072 0.4518072 0.4518072), wk = 0.0027100 k( 244) = ( 0.4578313 0.4578313 0.4578313), wk = 0.0027100 k( 245) = ( 0.4638554 0.4638554 0.4638554), wk = 0.0027100 k( 246) = ( 0.4698795 0.4698795 0.4698795), wk = 0.0027100 k( 247) = ( 0.4759036 0.4759036 0.4759036), wk = 0.0027100 k( 248) = ( 0.4819277 0.4819277 0.4819277), wk = 0.0027100 k( 249) = ( 0.4879518 0.4879518 0.4879518), wk = 0.0027100 k( 250) = ( 0.4939759 0.4939759 0.4939759), wk = 0.0027100 k( 251) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 252) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 253) = ( 0.4926471 0.5000000 0.4926471), wk = 0.0027100 k( 254) = ( 0.4852941 0.5000000 0.4852941), wk = 0.0027100 k( 255) = ( 0.4779412 0.5000000 0.4779412), wk = 0.0027100 k( 256) = ( 0.4705882 0.5000000 0.4705882), wk = 0.0027100 k( 257) = ( 0.4632353 0.5000000 0.4632353), wk = 0.0027100 k( 258) = ( 0.4558823 0.5000000 0.4558823), wk = 0.0027100 k( 259) = ( 0.4485294 0.5000000 0.4485294), wk = 0.0027100 k( 260) = ( 0.4411765 0.5000000 0.4411765), wk = 0.0027100 k( 261) = ( 0.4338235 0.5000000 0.4338235), wk = 0.0027100 k( 262) = ( 0.4264706 0.5000000 0.4264706), wk = 0.0027100 k( 263) = ( 0.4191177 0.5000000 0.4191176), wk = 0.0027100 k( 264) = ( 0.4117647 0.5000000 0.4117647), wk = 0.0027100 k( 265) = ( 0.4044118 0.5000000 0.4044118), wk = 0.0027100 k( 266) = ( 0.3970588 0.5000000 0.3970588), wk = 0.0027100 k( 267) = ( 0.3897059 0.5000000 0.3897059), wk = 0.0027100 k( 268) = ( 0.3823529 0.5000000 0.3823529), wk = 0.0027100 k( 269) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0027100 k( 270) = ( 0.3676471 0.5000000 0.3676471), wk = 0.0027100 k( 271) = ( 0.3602941 0.5000000 0.3602941), wk = 0.0027100 k( 272) = ( 0.3529412 0.5000000 0.3529412), wk = 0.0027100 k( 273) = ( 0.3455882 0.5000000 0.3455882), wk = 0.0027100 k( 274) = ( 0.3382353 0.5000000 0.3382353), wk = 0.0027100 k( 275) = ( 0.3308823 0.5000000 0.3308823), wk = 0.0027100 k( 276) = ( 0.3235294 0.5000000 0.3235294), wk = 0.0027100 k( 277) = ( 0.3161765 0.5000000 0.3161765), wk = 0.0027100 k( 278) = ( 0.3088235 0.5000000 0.3088235), wk = 0.0027100 k( 279) = ( 0.3014706 0.5000000 0.3014706), wk = 0.0027100 k( 280) = ( 0.2941177 0.5000000 0.2941176), wk = 0.0027100 k( 281) = ( 0.2867647 0.5000000 0.2867647), wk = 0.0027100 k( 282) = ( 0.2794118 0.5000000 0.2794118), wk = 0.0027100 k( 283) = ( 0.2720588 0.5000000 0.2720588), wk = 0.0027100 k( 284) = ( 0.2647059 0.5000000 0.2647059), wk = 0.0027100 k( 285) = ( 0.2573529 0.5000000 0.2573529), wk = 0.0027100 k( 286) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0027100 k( 287) = ( 0.2426471 0.5000000 0.2426471), wk = 0.0027100 k( 288) = ( 0.2352941 0.5000000 0.2352941), wk = 0.0027100 k( 289) = ( 0.2279412 0.5000000 0.2279412), wk = 0.0027100 k( 290) = ( 0.2205882 0.5000000 0.2205882), wk = 0.0027100 k( 291) = ( 0.2132353 0.5000000 0.2132353), wk = 0.0027100 k( 292) = ( 0.2058823 0.5000000 0.2058823), wk = 0.0027100 k( 293) = ( 0.1985294 0.5000000 0.1985294), wk = 0.0027100 k( 294) = ( 0.1911765 0.5000000 0.1911765), wk = 0.0027100 k( 295) = ( 0.1838235 0.5000000 0.1838235), wk = 0.0027100 k( 296) = ( 0.1764706 0.5000000 0.1764706), wk = 0.0027100 k( 297) = ( 0.1691177 0.5000000 0.1691176), wk = 0.0027100 k( 298) = ( 0.1617647 0.5000000 0.1617647), wk = 0.0027100 k( 299) = ( 0.1544118 0.5000000 0.1544118), wk = 0.0027100 k( 300) = ( 0.1470588 0.5000000 0.1470588), wk = 0.0027100 k( 301) = ( 0.1397059 0.5000000 0.1397059), wk = 0.0027100 k( 302) = ( 0.1323529 0.5000000 0.1323529), wk = 0.0027100 k( 303) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0027100 k( 304) = ( 0.1176471 0.5000000 0.1176471), wk = 0.0027100 k( 305) = ( 0.1102941 0.5000000 0.1102941), wk = 0.0027100 k( 306) = ( 0.1029412 0.5000000 0.1029412), wk = 0.0027100 k( 307) = ( 0.0955882 0.5000000 0.0955882), wk = 0.0027100 k( 308) = ( 0.0882353 0.5000000 0.0882353), wk = 0.0027100 k( 309) = ( 0.0808824 0.5000000 0.0808823), wk = 0.0027100 k( 310) = ( 0.0735294 0.5000000 0.0735294), wk = 0.0027100 k( 311) = ( 0.0661765 0.5000000 0.0661765), wk = 0.0027100 k( 312) = ( 0.0588235 0.5000000 0.0588235), wk = 0.0027100 k( 313) = ( 0.0514706 0.5000000 0.0514706), wk = 0.0027100 k( 314) = ( 0.0441177 0.5000000 0.0441176), wk = 0.0027100 k( 315) = ( 0.0367647 0.5000000 0.0367647), wk = 0.0027100 k( 316) = ( 0.0294118 0.5000000 0.0294118), wk = 0.0027100 k( 317) = ( 0.0220588 0.5000000 0.0220588), wk = 0.0027100 k( 318) = ( 0.0147059 0.5000000 0.0147059), wk = 0.0027100 k( 319) = ( 0.0073529 0.5000000 0.0073529), wk = 0.0027100 k( 320) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 321) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027100 k( 322) = ( 0.5000000 0.5000000 0.0104167), wk = 0.0027100 k( 323) = ( 0.5000000 0.5000000 0.0208333), wk = 0.0027100 k( 324) = ( 0.5000000 0.5000000 0.0312500), wk = 0.0027100 k( 325) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0027100 k( 326) = ( 0.5000000 0.5000000 0.0520833), wk = 0.0027100 k( 327) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0027100 k( 328) = ( 0.5000000 0.5000000 0.0729167), wk = 0.0027100 k( 329) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0027100 k( 330) = ( 0.5000000 0.5000000 0.0937500), wk = 0.0027100 k( 331) = ( 0.5000000 0.5000000 0.1041667), wk = 0.0027100 k( 332) = ( 0.5000000 0.5000000 0.1145833), wk = 0.0027100 k( 333) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0027100 k( 334) = ( 0.5000000 0.5000000 0.1354167), wk = 0.0027100 k( 335) = ( 0.5000000 0.5000000 0.1458333), wk = 0.0027100 k( 336) = ( 0.5000000 0.5000000 0.1562500), wk = 0.0027100 k( 337) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0027100 k( 338) = ( 0.5000000 0.5000000 0.1770833), wk = 0.0027100 k( 339) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0027100 k( 340) = ( 0.5000000 0.5000000 0.1979167), wk = 0.0027100 k( 341) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0027100 k( 342) = ( 0.5000000 0.5000000 0.2187500), wk = 0.0027100 k( 343) = ( 0.5000000 0.5000000 0.2291667), wk = 0.0027100 k( 344) = ( 0.5000000 0.5000000 0.2395833), wk = 0.0027100 k( 345) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0027100 k( 346) = ( 0.5000000 0.5000000 0.2604167), wk = 0.0027100 k( 347) = ( 0.5000000 0.5000000 0.2708333), wk = 0.0027100 k( 348) = ( 0.5000000 0.5000000 0.2812500), wk = 0.0027100 k( 349) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0027100 k( 350) = ( 0.5000000 0.5000000 0.3020833), wk = 0.0027100 k( 351) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0027100 k( 352) = ( 0.5000000 0.5000000 0.3229167), wk = 0.0027100 k( 353) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0027100 k( 354) = ( 0.5000000 0.5000000 0.3437500), wk = 0.0027100 k( 355) = ( 0.5000000 0.5000000 0.3541667), wk = 0.0027100 k( 356) = ( 0.5000000 0.5000000 0.3645833), wk = 0.0027100 k( 357) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0027100 k( 358) = ( 0.5000000 0.5000000 0.3854167), wk = 0.0027100 k( 359) = ( 0.5000000 0.5000000 0.3958333), wk = 0.0027100 k( 360) = ( 0.5000000 0.5000000 0.4062500), wk = 0.0027100 k( 361) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0027100 k( 362) = ( 0.5000000 0.5000000 0.4270833), wk = 0.0027100 k( 363) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0027100 k( 364) = ( 0.5000000 0.5000000 0.4479167), wk = 0.0027100 k( 365) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0027100 k( 366) = ( 0.5000000 0.5000000 0.4687500), wk = 0.0027100 k( 367) = ( 0.5000000 0.5000000 0.4791667), wk = 0.0027100 k( 368) = ( 0.5000000 0.5000000 0.4895833), wk = 0.0027100 k( 369) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 2) = ( 0.0000000 0.0104167 0.0000000), wk = 0.0027100 k( 3) = ( 0.0000000 0.0208333 0.0000000), wk = 0.0027100 k( 4) = ( 0.0000000 0.0312500 0.0000000), wk = 0.0027100 k( 5) = ( 0.0000000 0.0416667 0.0000000), wk = 0.0027100 k( 6) = ( 0.0000000 0.0520833 0.0000000), wk = 0.0027100 k( 7) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0027100 k( 8) = ( 0.0000000 0.0729167 0.0000000), wk = 0.0027100 k( 9) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0027100 k( 10) = ( 0.0000000 0.0937500 0.0000000), wk = 0.0027100 k( 11) = ( 0.0000000 0.1041667 0.0000000), wk = 0.0027100 k( 12) = ( 0.0000000 0.1145833 0.0000000), wk = 0.0027100 k( 13) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0027100 k( 14) = ( 0.0000000 0.1354167 0.0000000), wk = 0.0027100 k( 15) = ( 0.0000000 0.1458333 0.0000000), wk = 0.0027100 k( 16) = ( 0.0000000 0.1562500 0.0000000), wk = 0.0027100 k( 17) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0027100 k( 18) = ( 0.0000000 0.1770833 0.0000000), wk = 0.0027100 k( 19) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0027100 k( 20) = ( 0.0000000 0.1979167 0.0000000), wk = 0.0027100 k( 21) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0027100 k( 22) = ( 0.0000000 0.2187500 0.0000000), wk = 0.0027100 k( 23) = ( 0.0000000 0.2291667 0.0000000), wk = 0.0027100 k( 24) = ( 0.0000000 0.2395833 0.0000000), wk = 0.0027100 k( 25) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0027100 k( 26) = ( 0.0000000 0.2604167 0.0000000), wk = 0.0027100 k( 27) = ( 0.0000000 0.2708333 0.0000000), wk = 0.0027100 k( 28) = ( 0.0000000 0.2812500 0.0000000), wk = 0.0027100 k( 29) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0027100 k( 30) = ( 0.0000000 0.3020833 0.0000000), wk = 0.0027100 k( 31) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0027100 k( 32) = ( 0.0000000 0.3229167 0.0000000), wk = 0.0027100 k( 33) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0027100 k( 34) = ( 0.0000000 0.3437500 0.0000000), wk = 0.0027100 k( 35) = ( 0.0000000 0.3541667 0.0000000), wk = 0.0027100 k( 36) = ( 0.0000000 0.3645833 0.0000000), wk = 0.0027100 k( 37) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0027100 k( 38) = ( 0.0000000 0.3854167 0.0000000), wk = 0.0027100 k( 39) = ( 0.0000000 0.3958333 0.0000000), wk = 0.0027100 k( 40) = ( 0.0000000 0.4062500 0.0000000), wk = 0.0027100 k( 41) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0027100 k( 42) = ( 0.0000000 0.4270833 0.0000000), wk = 0.0027100 k( 43) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0027100 k( 44) = ( 0.0000000 0.4479167 0.0000000), wk = 0.0027100 k( 45) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0027100 k( 46) = ( 0.0000000 0.4687500 0.0000000), wk = 0.0027100 k( 47) = ( 0.0000000 0.4791667 0.0000000), wk = 0.0027100 k( 48) = ( 0.0000000 0.4895833 0.0000000), wk = 0.0027100 k( 49) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027100 k( 50) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027100 k( 51) = ( 0.0104167 0.5000000 0.0000000), wk = 0.0027100 k( 52) = ( 0.0208333 0.5000000 0.0000000), wk = 0.0027100 k( 53) = ( 0.0312500 0.5000000 0.0000000), wk = 0.0027100 k( 54) = ( 0.0416667 0.5000000 0.0000000), wk = 0.0027100 k( 55) = ( 0.0520833 0.5000000 0.0000000), wk = 0.0027100 k( 56) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0027100 k( 57) = ( 0.0729167 0.5000000 0.0000000), wk = 0.0027100 k( 58) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0027100 k( 59) = ( 0.0937500 0.5000000 0.0000000), wk = 0.0027100 k( 60) = ( 0.1041667 0.5000000 0.0000000), wk = 0.0027100 k( 61) = ( 0.1145833 0.5000000 0.0000000), wk = 0.0027100 k( 62) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0027100 k( 63) = ( 0.1354167 0.5000000 0.0000000), wk = 0.0027100 k( 64) = ( 0.1458333 0.5000000 0.0000000), wk = 0.0027100 k( 65) = ( 0.1562500 0.5000000 0.0000000), wk = 0.0027100 k( 66) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0027100 k( 67) = ( 0.1770833 0.5000000 0.0000000), wk = 0.0027100 k( 68) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0027100 k( 69) = ( 0.1979167 0.5000000 0.0000000), wk = 0.0027100 k( 70) = ( 0.2083333 0.5000000 0.0000000), wk = 0.0027100 k( 71) = ( 0.2187500 0.5000000 0.0000000), wk = 0.0027100 k( 72) = ( 0.2291667 0.5000000 0.0000000), wk = 0.0027100 k( 73) = ( 0.2395833 0.5000000 0.0000000), wk = 0.0027100 k( 74) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0027100 k( 75) = ( 0.2604167 0.5000000 0.0000000), wk = 0.0027100 k( 76) = ( 0.2708333 0.5000000 0.0000000), wk = 0.0027100 k( 77) = ( 0.2812500 0.5000000 0.0000000), wk = 0.0027100 k( 78) = ( 0.2916667 0.5000000 0.0000000), wk = 0.0027100 k( 79) = ( 0.3020833 0.5000000 0.0000000), wk = 0.0027100 k( 80) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0027100 k( 81) = ( 0.3229167 0.5000000 0.0000000), wk = 0.0027100 k( 82) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0027100 k( 83) = ( 0.3437500 0.5000000 0.0000000), wk = 0.0027100 k( 84) = ( 0.3541667 0.5000000 0.0000000), wk = 0.0027100 k( 85) = ( 0.3645833 0.5000000 0.0000000), wk = 0.0027100 k( 86) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0027100 k( 87) = ( 0.3854167 0.5000000 0.0000000), wk = 0.0027100 k( 88) = ( 0.3958333 0.5000000 0.0000000), wk = 0.0027100 k( 89) = ( 0.4062500 0.5000000 0.0000000), wk = 0.0027100 k( 90) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0027100 k( 91) = ( 0.4270833 0.5000000 0.0000000), wk = 0.0027100 k( 92) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0027100 k( 93) = ( 0.4479167 0.5000000 -0.0000000), wk = 0.0027100 k( 94) = ( 0.4583333 0.5000000 0.0000000), wk = 0.0027100 k( 95) = ( 0.4687500 0.5000000 0.0000000), wk = 0.0027100 k( 96) = ( 0.4791667 0.5000000 0.0000000), wk = 0.0027100 k( 97) = ( 0.4895833 0.5000000 0.0000000), wk = 0.0027100 k( 98) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027100 k( 99) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027100 k( 100) = ( 0.4926471 0.4926471 0.0000000), wk = 0.0027100 k( 101) = ( 0.4852941 0.4852941 0.0000000), wk = 0.0027100 k( 102) = ( 0.4779412 0.4779412 0.0000000), wk = 0.0027100 k( 103) = ( 0.4705882 0.4705882 0.0000000), wk = 0.0027100 k( 104) = ( 0.4632353 0.4632353 0.0000000), wk = 0.0027100 k( 105) = ( 0.4558823 0.4558823 0.0000000), wk = 0.0027100 k( 106) = ( 0.4485294 0.4485294 0.0000000), wk = 0.0027100 k( 107) = ( 0.4411765 0.4411765 0.0000000), wk = 0.0027100 k( 108) = ( 0.4338235 0.4338235 0.0000000), wk = 0.0027100 k( 109) = ( 0.4264706 0.4264706 0.0000000), wk = 0.0027100 k( 110) = ( 0.4191177 0.4191177 0.0000000), wk = 0.0027100 k( 111) = ( 0.4117647 0.4117647 0.0000000), wk = 0.0027100 k( 112) = ( 0.4044118 0.4044118 0.0000000), wk = 0.0027100 k( 113) = ( 0.3970588 0.3970588 0.0000000), wk = 0.0027100 k( 114) = ( 0.3897059 0.3897059 0.0000000), wk = 0.0027100 k( 115) = ( 0.3823529 0.3823529 0.0000000), wk = 0.0027100 k( 116) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0027100 k( 117) = ( 0.3676471 0.3676471 0.0000000), wk = 0.0027100 k( 118) = ( 0.3602941 0.3602941 0.0000000), wk = 0.0027100 k( 119) = ( 0.3529412 0.3529412 0.0000000), wk = 0.0027100 k( 120) = ( 0.3455882 0.3455882 0.0000000), wk = 0.0027100 k( 121) = ( 0.3382353 0.3382353 0.0000000), wk = 0.0027100 k( 122) = ( 0.3308823 0.3308823 0.0000000), wk = 0.0027100 k( 123) = ( 0.3235294 0.3235294 0.0000000), wk = 0.0027100 k( 124) = ( 0.3161765 0.3161765 0.0000000), wk = 0.0027100 k( 125) = ( 0.3088235 0.3088235 0.0000000), wk = 0.0027100 k( 126) = ( 0.3014706 0.3014706 0.0000000), wk = 0.0027100 k( 127) = ( 0.2941177 0.2941177 0.0000000), wk = 0.0027100 k( 128) = ( 0.2867647 0.2867647 0.0000000), wk = 0.0027100 k( 129) = ( 0.2794118 0.2794118 0.0000000), wk = 0.0027100 k( 130) = ( 0.2720588 0.2720588 0.0000000), wk = 0.0027100 k( 131) = ( 0.2647059 0.2647059 0.0000000), wk = 0.0027100 k( 132) = ( 0.2573529 0.2573529 0.0000000), wk = 0.0027100 k( 133) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0027100 k( 134) = ( 0.2426471 0.2426471 0.0000000), wk = 0.0027100 k( 135) = ( 0.2352941 0.2352941 0.0000000), wk = 0.0027100 k( 136) = ( 0.2279412 0.2279412 0.0000000), wk = 0.0027100 k( 137) = ( 0.2205882 0.2205882 0.0000000), wk = 0.0027100 k( 138) = ( 0.2132353 0.2132353 0.0000000), wk = 0.0027100 k( 139) = ( 0.2058823 0.2058823 0.0000000), wk = 0.0027100 k( 140) = ( 0.1985294 0.1985294 0.0000000), wk = 0.0027100 k( 141) = ( 0.1911765 0.1911765 0.0000000), wk = 0.0027100 k( 142) = ( 0.1838235 0.1838235 0.0000000), wk = 0.0027100 k( 143) = ( 0.1764706 0.1764706 0.0000000), wk = 0.0027100 k( 144) = ( 0.1691177 0.1691177 0.0000000), wk = 0.0027100 k( 145) = ( 0.1617647 0.1617647 0.0000000), wk = 0.0027100 k( 146) = ( 0.1544118 0.1544118 0.0000000), wk = 0.0027100 k( 147) = ( 0.1470588 0.1470588 0.0000000), wk = 0.0027100 k( 148) = ( 0.1397059 0.1397059 0.0000000), wk = 0.0027100 k( 149) = ( 0.1323529 0.1323529 0.0000000), wk = 0.0027100 k( 150) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0027100 k( 151) = ( 0.1176471 0.1176471 0.0000000), wk = 0.0027100 k( 152) = ( 0.1102941 0.1102941 0.0000000), wk = 0.0027100 k( 153) = ( 0.1029412 0.1029412 0.0000000), wk = 0.0027100 k( 154) = ( 0.0955882 0.0955882 0.0000000), wk = 0.0027100 k( 155) = ( 0.0882353 0.0882353 0.0000000), wk = 0.0027100 k( 156) = ( 0.0808824 0.0808824 0.0000000), wk = 0.0027100 k( 157) = ( 0.0735294 0.0735294 0.0000000), wk = 0.0027100 k( 158) = ( 0.0661765 0.0661765 0.0000000), wk = 0.0027100 k( 159) = ( 0.0588235 0.0588235 0.0000000), wk = 0.0027100 k( 160) = ( 0.0514706 0.0514706 0.0000000), wk = 0.0027100 k( 161) = ( 0.0441177 0.0441177 0.0000000), wk = 0.0027100 k( 162) = ( 0.0367647 0.0367647 0.0000000), wk = 0.0027100 k( 163) = ( 0.0294118 0.0294118 0.0000000), wk = 0.0027100 k( 164) = ( 0.0220588 0.0220588 0.0000000), wk = 0.0027100 k( 165) = ( 0.0147059 0.0147059 0.0000000), wk = 0.0027100 k( 166) = ( 0.0073529 0.0073529 0.0000000), wk = 0.0027100 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 169) = ( 0.0060241 0.0060241 0.0060241), wk = 0.0027100 k( 170) = ( 0.0120482 0.0120482 0.0120482), wk = 0.0027100 k( 171) = ( 0.0180723 0.0180723 0.0180723), wk = 0.0027100 k( 172) = ( 0.0240964 0.0240964 0.0240964), wk = 0.0027100 k( 173) = ( 0.0301205 0.0301205 0.0301205), wk = 0.0027100 k( 174) = ( 0.0361446 0.0361446 0.0361446), wk = 0.0027100 k( 175) = ( 0.0421687 0.0421687 0.0421687), wk = 0.0027100 k( 176) = ( 0.0481928 0.0481928 0.0481928), wk = 0.0027100 k( 177) = ( 0.0542169 0.0542169 0.0542169), wk = 0.0027100 k( 178) = ( 0.0602410 0.0602410 0.0602410), wk = 0.0027100 k( 179) = ( 0.0662651 0.0662651 0.0662651), wk = 0.0027100 k( 180) = ( 0.0722892 0.0722892 0.0722892), wk = 0.0027100 k( 181) = ( 0.0783133 0.0783133 0.0783133), wk = 0.0027100 k( 182) = ( 0.0843374 0.0843374 0.0843374), wk = 0.0027100 k( 183) = ( 0.0903614 0.0903614 0.0903614), wk = 0.0027100 k( 184) = ( 0.0963855 0.0963855 0.0963855), wk = 0.0027100 k( 185) = ( 0.1024096 0.1024096 0.1024096), wk = 0.0027100 k( 186) = ( 0.1084337 0.1084337 0.1084337), wk = 0.0027100 k( 187) = ( 0.1144578 0.1144578 0.1144578), wk = 0.0027100 k( 188) = ( 0.1204819 0.1204819 0.1204819), wk = 0.0027100 k( 189) = ( 0.1265060 0.1265060 0.1265060), wk = 0.0027100 k( 190) = ( 0.1325301 0.1325301 0.1325301), wk = 0.0027100 k( 191) = ( 0.1385542 0.1385542 0.1385542), wk = 0.0027100 k( 192) = ( 0.1445783 0.1445783 0.1445783), wk = 0.0027100 k( 193) = ( 0.1506024 0.1506024 0.1506024), wk = 0.0027100 k( 194) = ( 0.1566265 0.1566265 0.1566265), wk = 0.0027100 k( 195) = ( 0.1626506 0.1626506 0.1626506), wk = 0.0027100 k( 196) = ( 0.1686747 0.1686747 0.1686747), wk = 0.0027100 k( 197) = ( 0.1746988 0.1746988 0.1746988), wk = 0.0027100 k( 198) = ( 0.1807229 0.1807229 0.1807229), wk = 0.0027100 k( 199) = ( 0.1867470 0.1867470 0.1867470), wk = 0.0027100 k( 200) = ( 0.1927711 0.1927711 0.1927711), wk = 0.0027100 k( 201) = ( 0.1987952 0.1987952 0.1987952), wk = 0.0027100 k( 202) = ( 0.2048193 0.2048193 0.2048193), wk = 0.0027100 k( 203) = ( 0.2108434 0.2108434 0.2108434), wk = 0.0027100 k( 204) = ( 0.2168675 0.2168675 0.2168675), wk = 0.0027100 k( 205) = ( 0.2228916 0.2228916 0.2228916), wk = 0.0027100 k( 206) = ( 0.2289157 0.2289157 0.2289157), wk = 0.0027100 k( 207) = ( 0.2349398 0.2349398 0.2349398), wk = 0.0027100 k( 208) = ( 0.2409639 0.2409639 0.2409639), wk = 0.0027100 k( 209) = ( 0.2469880 0.2469880 0.2469880), wk = 0.0027100 k( 210) = ( 0.2530120 0.2530120 0.2530120), wk = 0.0027100 k( 211) = ( 0.2590361 0.2590361 0.2590361), wk = 0.0027100 k( 212) = ( 0.2650602 0.2650602 0.2650602), wk = 0.0027100 k( 213) = ( 0.2710843 0.2710843 0.2710843), wk = 0.0027100 k( 214) = ( 0.2771084 0.2771084 0.2771084), wk = 0.0027100 k( 215) = ( 0.2831325 0.2831325 0.2831325), wk = 0.0027100 k( 216) = ( 0.2891566 0.2891566 0.2891566), wk = 0.0027100 k( 217) = ( 0.2951807 0.2951807 0.2951807), wk = 0.0027100 k( 218) = ( 0.3012048 0.3012048 0.3012048), wk = 0.0027100 k( 219) = ( 0.3072289 0.3072289 0.3072289), wk = 0.0027100 k( 220) = ( 0.3132530 0.3132530 0.3132530), wk = 0.0027100 k( 221) = ( 0.3192771 0.3192771 0.3192771), wk = 0.0027100 k( 222) = ( 0.3253012 0.3253012 0.3253012), wk = 0.0027100 k( 223) = ( 0.3313253 0.3313253 0.3313253), wk = 0.0027100 k( 224) = ( 0.3373494 0.3373494 0.3373494), wk = 0.0027100 k( 225) = ( 0.3433735 0.3433735 0.3433735), wk = 0.0027100 k( 226) = ( 0.3493976 0.3493976 0.3493976), wk = 0.0027100 k( 227) = ( 0.3554217 0.3554217 0.3554217), wk = 0.0027100 k( 228) = ( 0.3614458 0.3614458 0.3614458), wk = 0.0027100 k( 229) = ( 0.3674699 0.3674699 0.3674699), wk = 0.0027100 k( 230) = ( 0.3734940 0.3734940 0.3734940), wk = 0.0027100 k( 231) = ( 0.3795181 0.3795181 0.3795181), wk = 0.0027100 k( 232) = ( 0.3855422 0.3855422 0.3855422), wk = 0.0027100 k( 233) = ( 0.3915663 0.3915663 0.3915663), wk = 0.0027100 k( 234) = ( 0.3975904 0.3975904 0.3975904), wk = 0.0027100 k( 235) = ( 0.4036145 0.4036145 0.4036145), wk = 0.0027100 k( 236) = ( 0.4096385 0.4096385 0.4096385), wk = 0.0027100 k( 237) = ( 0.4156627 0.4156627 0.4156627), wk = 0.0027100 k( 238) = ( 0.4216867 0.4216867 0.4216867), wk = 0.0027100 k( 239) = ( 0.4277108 0.4277108 0.4277108), wk = 0.0027100 k( 240) = ( 0.4337349 0.4337349 0.4337349), wk = 0.0027100 k( 241) = ( 0.4397590 0.4397590 0.4397590), wk = 0.0027100 k( 242) = ( 0.4457831 0.4457831 0.4457831), wk = 0.0027100 k( 243) = ( 0.4518072 0.4518072 0.4518072), wk = 0.0027100 k( 244) = ( 0.4578313 0.4578313 0.4578313), wk = 0.0027100 k( 245) = ( 0.4638554 0.4638554 0.4638554), wk = 0.0027100 k( 246) = ( 0.4698795 0.4698795 0.4698795), wk = 0.0027100 k( 247) = ( 0.4759036 0.4759036 0.4759036), wk = 0.0027100 k( 248) = ( 0.4819277 0.4819277 0.4819277), wk = 0.0027100 k( 249) = ( 0.4879518 0.4879518 0.4879518), wk = 0.0027100 k( 250) = ( 0.4939759 0.4939759 0.4939759), wk = 0.0027100 k( 251) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 252) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 253) = ( 0.4926471 0.5000000 0.4926471), wk = 0.0027100 k( 254) = ( 0.4852941 0.5000000 0.4852941), wk = 0.0027100 k( 255) = ( 0.4779412 0.5000000 0.4779412), wk = 0.0027100 k( 256) = ( 0.4705882 0.5000000 0.4705882), wk = 0.0027100 k( 257) = ( 0.4632353 0.5000000 0.4632353), wk = 0.0027100 k( 258) = ( 0.4558823 0.5000000 0.4558823), wk = 0.0027100 k( 259) = ( 0.4485294 0.5000000 0.4485294), wk = 0.0027100 k( 260) = ( 0.4411765 0.5000000 0.4411765), wk = 0.0027100 k( 261) = ( 0.4338235 0.5000000 0.4338235), wk = 0.0027100 k( 262) = ( 0.4264706 0.5000000 0.4264706), wk = 0.0027100 k( 263) = ( 0.4191177 0.5000000 0.4191177), wk = 0.0027100 k( 264) = ( 0.4117647 0.5000000 0.4117647), wk = 0.0027100 k( 265) = ( 0.4044118 0.5000000 0.4044118), wk = 0.0027100 k( 266) = ( 0.3970588 0.5000000 0.3970588), wk = 0.0027100 k( 267) = ( 0.3897059 0.5000000 0.3897059), wk = 0.0027100 k( 268) = ( 0.3823529 0.5000000 0.3823529), wk = 0.0027100 k( 269) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0027100 k( 270) = ( 0.3676471 0.5000000 0.3676471), wk = 0.0027100 k( 271) = ( 0.3602941 0.5000000 0.3602941), wk = 0.0027100 k( 272) = ( 0.3529412 0.5000000 0.3529412), wk = 0.0027100 k( 273) = ( 0.3455882 0.5000000 0.3455882), wk = 0.0027100 k( 274) = ( 0.3382353 0.5000000 0.3382353), wk = 0.0027100 k( 275) = ( 0.3308823 0.5000000 0.3308823), wk = 0.0027100 k( 276) = ( 0.3235294 0.5000000 0.3235294), wk = 0.0027100 k( 277) = ( 0.3161765 0.5000000 0.3161765), wk = 0.0027100 k( 278) = ( 0.3088235 0.5000000 0.3088235), wk = 0.0027100 k( 279) = ( 0.3014706 0.5000000 0.3014706), wk = 0.0027100 k( 280) = ( 0.2941177 0.5000000 0.2941177), wk = 0.0027100 k( 281) = ( 0.2867647 0.5000000 0.2867647), wk = 0.0027100 k( 282) = ( 0.2794118 0.5000000 0.2794118), wk = 0.0027100 k( 283) = ( 0.2720588 0.5000000 0.2720588), wk = 0.0027100 k( 284) = ( 0.2647059 0.5000000 0.2647059), wk = 0.0027100 k( 285) = ( 0.2573529 0.5000000 0.2573529), wk = 0.0027100 k( 286) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0027100 k( 287) = ( 0.2426471 0.5000000 0.2426471), wk = 0.0027100 k( 288) = ( 0.2352941 0.5000000 0.2352941), wk = 0.0027100 k( 289) = ( 0.2279412 0.5000000 0.2279412), wk = 0.0027100 k( 290) = ( 0.2205882 0.5000000 0.2205882), wk = 0.0027100 k( 291) = ( 0.2132353 0.5000000 0.2132353), wk = 0.0027100 k( 292) = ( 0.2058823 0.5000000 0.2058823), wk = 0.0027100 k( 293) = ( 0.1985294 0.5000000 0.1985294), wk = 0.0027100 k( 294) = ( 0.1911765 0.5000000 0.1911765), wk = 0.0027100 k( 295) = ( 0.1838235 0.5000000 0.1838235), wk = 0.0027100 k( 296) = ( 0.1764706 0.5000000 0.1764706), wk = 0.0027100 k( 297) = ( 0.1691177 0.5000000 0.1691177), wk = 0.0027100 k( 298) = ( 0.1617647 0.5000000 0.1617647), wk = 0.0027100 k( 299) = ( 0.1544118 0.5000000 0.1544118), wk = 0.0027100 k( 300) = ( 0.1470588 0.5000000 0.1470588), wk = 0.0027100 k( 301) = ( 0.1397059 0.5000000 0.1397059), wk = 0.0027100 k( 302) = ( 0.1323529 0.5000000 0.1323529), wk = 0.0027100 k( 303) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0027100 k( 304) = ( 0.1176471 0.5000000 0.1176471), wk = 0.0027100 k( 305) = ( 0.1102941 0.5000000 0.1102941), wk = 0.0027100 k( 306) = ( 0.1029412 0.5000000 0.1029412), wk = 0.0027100 k( 307) = ( 0.0955882 0.5000000 0.0955882), wk = 0.0027100 k( 308) = ( 0.0882353 0.5000000 0.0882353), wk = 0.0027100 k( 309) = ( 0.0808824 0.5000000 0.0808824), wk = 0.0027100 k( 310) = ( 0.0735294 0.5000000 0.0735294), wk = 0.0027100 k( 311) = ( 0.0661765 0.5000000 0.0661765), wk = 0.0027100 k( 312) = ( 0.0588235 0.5000000 0.0588235), wk = 0.0027100 k( 313) = ( 0.0514706 0.5000000 0.0514706), wk = 0.0027100 k( 314) = ( 0.0441177 0.5000000 0.0441177), wk = 0.0027100 k( 315) = ( 0.0367647 0.5000000 0.0367647), wk = 0.0027100 k( 316) = ( 0.0294118 0.5000000 0.0294118), wk = 0.0027100 k( 317) = ( 0.0220588 0.5000000 0.0220588), wk = 0.0027100 k( 318) = ( 0.0147059 0.5000000 0.0147059), wk = 0.0027100 k( 319) = ( 0.0073529 0.5000000 0.0073529), wk = 0.0027100 k( 320) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027100 k( 321) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027100 k( 322) = ( 0.5000000 0.5000000 0.0104167), wk = 0.0027100 k( 323) = ( 0.5000000 0.5000000 0.0208333), wk = 0.0027100 k( 324) = ( 0.5000000 0.5000000 0.0312500), wk = 0.0027100 k( 325) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0027100 k( 326) = ( 0.5000000 0.5000000 0.0520833), wk = 0.0027100 k( 327) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0027100 k( 328) = ( 0.5000000 0.5000000 0.0729167), wk = 0.0027100 k( 329) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0027100 k( 330) = ( 0.5000000 0.5000000 0.0937500), wk = 0.0027100 k( 331) = ( 0.5000000 0.5000000 0.1041667), wk = 0.0027100 k( 332) = ( 0.5000000 0.5000000 0.1145833), wk = 0.0027100 k( 333) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0027100 k( 334) = ( 0.5000000 0.5000000 0.1354167), wk = 0.0027100 k( 335) = ( 0.5000000 0.5000000 0.1458333), wk = 0.0027100 k( 336) = ( 0.5000000 0.5000000 0.1562500), wk = 0.0027100 k( 337) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0027100 k( 338) = ( 0.5000000 0.5000000 0.1770833), wk = 0.0027100 k( 339) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0027100 k( 340) = ( 0.5000000 0.5000000 0.1979167), wk = 0.0027100 k( 341) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0027100 k( 342) = ( 0.5000000 0.5000000 0.2187500), wk = 0.0027100 k( 343) = ( 0.5000000 0.5000000 0.2291667), wk = 0.0027100 k( 344) = ( 0.5000000 0.5000000 0.2395833), wk = 0.0027100 k( 345) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0027100 k( 346) = ( 0.5000000 0.5000000 0.2604167), wk = 0.0027100 k( 347) = ( 0.5000000 0.5000000 0.2708333), wk = 0.0027100 k( 348) = ( 0.5000000 0.5000000 0.2812500), wk = 0.0027100 k( 349) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0027100 k( 350) = ( 0.5000000 0.5000000 0.3020833), wk = 0.0027100 k( 351) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0027100 k( 352) = ( 0.5000000 0.5000000 0.3229167), wk = 0.0027100 k( 353) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0027100 k( 354) = ( 0.5000000 0.5000000 0.3437500), wk = 0.0027100 k( 355) = ( 0.5000000 0.5000000 0.3541667), wk = 0.0027100 k( 356) = ( 0.5000000 0.5000000 0.3645833), wk = 0.0027100 k( 357) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0027100 k( 358) = ( 0.5000000 0.5000000 0.3854167), wk = 0.0027100 k( 359) = ( 0.5000000 0.5000000 0.3958333), wk = 0.0027100 k( 360) = ( 0.5000000 0.5000000 0.4062500), wk = 0.0027100 k( 361) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0027100 k( 362) = ( 0.5000000 0.5000000 0.4270833), wk = 0.0027100 k( 363) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0027100 k( 364) = ( 0.5000000 0.5000000 0.4479167), wk = 0.0027100 k( 365) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0027100 k( 366) = ( 0.5000000 0.5000000 0.4687500), wk = 0.0027100 k( 367) = ( 0.5000000 0.5000000 0.4791667), wk = 0.0027100 k( 368) = ( 0.5000000 0.5000000 0.4895833), wk = 0.0027100 k( 369) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 Dense grid: 37385 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 11753 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 22) NL pseudopotentials 0.03 Mb ( 44, 50) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1037) G-vector shells 0.00 Mb ( 261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 88, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.03 Mb ( 50, 2, 22) The potential is recalculated from file : ./ZrPt.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs 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 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.6 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 secs Computing kpt #: 5 total cpu time spent up to now is 1.8 secs Computing kpt #: 6 total cpu time spent up to now is 1.9 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 2.3 secs Computing kpt #: 12 total cpu time spent up to now is 2.4 secs Computing kpt #: 13 total cpu time spent up to now is 2.5 secs Computing kpt #: 14 total cpu time spent up to now is 2.6 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 3.0 secs Computing kpt #: 20 total cpu time spent up to now is 3.1 secs Computing kpt #: 21 total cpu time spent up to now is 3.2 secs Computing kpt #: 22 total cpu time spent up to now is 3.3 secs Computing kpt #: 23 total cpu time spent up to now is 3.4 secs Computing kpt #: 24 total cpu time spent up to now is 3.5 secs Computing kpt #: 25 total cpu time spent up to now is 3.6 secs Computing kpt #: 26 total cpu time spent up to now is 3.7 secs Computing kpt #: 27 total cpu time spent up to now is 3.8 secs Computing kpt #: 28 total cpu time spent up to now is 3.8 secs Computing kpt #: 29 total cpu time spent up to now is 3.9 secs Computing kpt #: 30 total cpu time spent up to now is 4.0 secs Computing kpt #: 31 total cpu time spent up to now is 4.1 secs Computing kpt #: 32 total cpu time spent up to now is 4.2 secs Computing kpt #: 33 total cpu time spent up to now is 4.3 secs Computing kpt #: 34 total cpu time spent up to now is 4.4 secs Computing kpt #: 35 total cpu time spent up to now is 4.5 secs Computing kpt #: 36 total cpu time spent up to now is 4.5 secs Computing kpt #: 37 total cpu time spent up to now is 4.6 secs Computing kpt #: 38 total cpu time spent up to now is 4.7 secs Computing kpt #: 39 total cpu time spent up to now is 4.8 secs Computing kpt #: 40 total cpu time spent up to now is 4.9 secs Computing kpt #: 41 total cpu time spent up to now is 5.0 secs Computing kpt #: 42 total cpu time spent up to now is 5.0 secs Computing kpt #: 43 total cpu time spent up to now is 5.1 secs Computing kpt #: 44 total cpu time spent up to now is 5.2 secs Computing kpt #: 45 total cpu time spent up to now is 5.4 secs Computing kpt #: 46 total cpu time spent up to now is 5.5 secs Computing kpt #: 47 total cpu time spent up to now is 5.6 secs Computing kpt #: 48 total cpu time spent up to now is 5.7 secs Computing kpt #: 49 total cpu time spent up to now is 5.8 secs Computing kpt #: 50 total cpu time spent up to now is 5.9 secs Computing kpt #: 51 total cpu time spent up to now is 6.0 secs Computing kpt #: 52 total cpu time spent up to now is 6.0 secs Computing kpt #: 53 total cpu time spent up to now is 6.1 secs Computing kpt #: 54 total cpu time spent up to now is 6.2 secs Computing kpt #: 55 total cpu time spent up to now is 6.3 secs Computing kpt #: 56 total cpu time spent up to now is 6.4 secs Computing kpt #: 57 total cpu time spent up to now is 6.5 secs Computing kpt #: 58 total cpu time spent up to now is 6.5 secs Computing kpt #: 59 total cpu time spent up to now is 6.6 secs Computing kpt #: 60 total cpu time spent up to now is 6.7 secs Computing kpt #: 61 total cpu time spent up to now is 6.8 secs Computing kpt #: 62 total cpu time spent up to now is 6.9 secs Computing kpt #: 63 total cpu time spent up to now is 7.0 secs Computing kpt #: 64 total cpu time spent up to now is 7.1 secs Computing kpt #: 65 total cpu time spent up to now is 7.2 secs Computing kpt #: 66 total cpu time spent up to now is 7.3 secs Computing kpt #: 67 total cpu time spent up to now is 7.3 secs Computing kpt #: 68 total cpu time spent up to now is 7.4 secs Computing kpt #: 69 total cpu time spent up to now is 7.5 secs Computing kpt #: 70 total cpu time spent up to now is 7.6 secs Computing kpt #: 71 total cpu time spent up to now is 7.7 secs Computing kpt #: 72 total cpu time spent up to now is 7.8 secs Computing kpt #: 73 total cpu time spent up to now is 7.9 secs Computing kpt #: 74 total cpu time spent up to now is 8.0 secs Computing kpt #: 75 total cpu time spent up to now is 8.1 secs Computing kpt #: 76 total cpu time spent up to now is 8.2 secs Computing kpt #: 77 total cpu time spent up to now is 8.3 secs Computing kpt #: 78 total cpu time spent up to now is 8.4 secs Computing kpt #: 79 total cpu time spent up to now is 8.5 secs Computing kpt #: 80 total cpu time spent up to now is 8.6 secs Computing kpt #: 81 total cpu time spent up to now is 8.7 secs Computing kpt #: 82 total cpu time spent up to now is 8.8 secs Computing kpt #: 83 total cpu time spent up to now is 8.9 secs Computing kpt #: 84 total cpu time spent up to now is 9.0 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 9.6 secs Computing kpt #: 90 total cpu time spent up to now is 9.7 secs Computing kpt #: 91 total cpu time spent up to now is 9.8 secs Computing kpt #: 92 total cpu time spent up to now is 9.9 secs Computing kpt #: 93 total cpu time spent up to now is 10.0 secs Computing kpt #: 94 total cpu time spent up to now is 10.1 secs Computing kpt #: 95 total cpu time spent up to now is 10.3 secs Computing kpt #: 96 total cpu time spent up to now is 10.4 secs Computing kpt #: 97 total cpu time spent up to now is 10.5 secs Computing kpt #: 98 total cpu time spent up to now is 10.6 secs Computing kpt #: 99 total cpu time spent up to now is 10.7 secs Computing kpt #: 100 total cpu time spent up to now is 10.8 secs Computing kpt #: 101 total cpu time spent up to now is 11.0 secs Computing kpt #: 102 total cpu time spent up to now is 11.1 secs Computing kpt #: 103 total cpu time spent up to now is 11.2 secs Computing kpt #: 104 total cpu time spent up to now is 11.3 secs Computing kpt #: 105 total cpu time spent up to now is 11.4 secs Computing kpt #: 106 total cpu time spent up to now is 11.5 secs Computing kpt #: 107 total cpu time spent up to now is 11.6 secs Computing kpt #: 108 total cpu time spent up to now is 11.7 secs Computing kpt #: 109 total cpu time spent up to now is 11.8 secs Computing kpt #: 110 total cpu time spent up to now is 11.9 secs Computing kpt #: 111 total cpu time spent up to now is 12.0 secs Computing kpt #: 112 total cpu time spent up to now is 12.1 secs Computing kpt #: 113 total cpu time spent up to now is 12.2 secs Computing kpt #: 114 total cpu time spent up to now is 12.3 secs Computing kpt #: 115 total cpu time spent up to now is 12.4 secs Computing kpt #: 116 total cpu time spent up to now is 12.5 secs Computing kpt #: 117 total cpu time spent up to now is 12.7 secs Computing kpt #: 118 total cpu time spent up to now is 12.8 secs Computing kpt #: 119 total cpu time spent up to now is 12.9 secs Computing kpt #: 120 total cpu time spent up to now is 13.0 secs Computing kpt #: 121 total cpu time spent up to now is 13.1 secs Computing kpt #: 122 total cpu time spent up to now is 13.2 secs Computing kpt #: 123 total cpu time spent up to now is 13.3 secs Computing kpt #: 124 total cpu time spent up to now is 13.4 secs Computing kpt #: 125 total cpu time spent up to now is 13.5 secs Computing kpt #: 126 total cpu time spent up to now is 13.6 secs Computing kpt #: 127 total cpu time spent up to now is 13.7 secs Computing kpt #: 128 total cpu time spent up to now is 13.8 secs Computing kpt #: 129 total cpu time spent up to now is 13.9 secs Computing kpt #: 130 total cpu time spent up to now is 14.0 secs Computing kpt #: 131 total cpu time spent up to now is 14.0 secs Computing kpt #: 132 total cpu time spent up to now is 14.1 secs Computing kpt #: 133 total cpu time spent up to now is 14.2 secs Computing kpt #: 134 total cpu time spent up to now is 14.3 secs Computing kpt #: 135 total cpu time spent up to now is 14.4 secs Computing kpt #: 136 total cpu time spent up to now is 14.5 secs Computing kpt #: 137 total cpu time spent up to now is 14.6 secs Computing kpt #: 138 total cpu time spent up to now is 14.7 secs Computing kpt #: 139 total cpu time spent up to now is 14.8 secs Computing kpt #: 140 total cpu time spent up to now is 14.8 secs Computing kpt #: 141 total cpu time spent up to now is 14.9 secs Computing kpt #: 142 total cpu time spent up to now is 15.0 secs Computing kpt #: 143 total cpu time spent up to now is 15.1 secs Computing kpt #: 144 total cpu time spent up to now is 15.2 secs Computing kpt #: 145 total cpu time spent up to now is 15.3 secs Computing kpt #: 146 total cpu time spent up to now is 15.4 secs Computing kpt #: 147 total cpu time spent up to now is 15.5 secs Computing kpt #: 148 total cpu time spent up to now is 15.5 secs Computing kpt #: 149 total cpu time spent up to now is 15.6 secs Computing kpt #: 150 total cpu time spent up to now is 15.7 secs Computing kpt #: 151 total cpu time spent up to now is 15.8 secs Computing kpt #: 152 total cpu time spent up to now is 15.9 secs Computing kpt #: 153 total cpu time spent up to now is 16.0 secs Computing kpt #: 154 total cpu time spent up to now is 16.1 secs Computing kpt #: 155 total cpu time spent up to now is 16.2 secs Computing kpt #: 156 total cpu time spent up to now is 16.3 secs Computing kpt #: 157 total cpu time spent up to now is 16.4 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 16.5 secs Computing kpt #: 160 total cpu time spent up to now is 16.6 secs Computing kpt #: 161 total cpu time spent up to now is 16.7 secs Computing kpt #: 162 total cpu time spent up to now is 16.8 secs Computing kpt #: 163 total cpu time spent up to now is 16.9 secs Computing kpt #: 164 total cpu time spent up to now is 17.0 secs Computing kpt #: 165 total cpu time spent up to now is 17.1 secs Computing kpt #: 166 total cpu time spent up to now is 17.2 secs Computing kpt #: 167 total cpu time spent up to now is 17.3 secs Computing kpt #: 168 total cpu time spent up to now is 17.3 secs Computing kpt #: 169 total cpu time spent up to now is 17.4 secs Computing kpt #: 170 total cpu time spent up to now is 17.5 secs Computing kpt #: 171 total cpu time spent up to now is 17.6 secs Computing kpt #: 172 total cpu time spent up to now is 17.7 secs Computing kpt #: 173 total cpu time spent up to now is 17.8 secs Computing kpt #: 174 total cpu time spent up to now is 17.9 secs Computing kpt #: 175 total cpu time spent up to now is 18.0 secs Computing kpt #: 176 total cpu time spent up to now is 18.0 secs Computing kpt #: 177 total cpu time spent up to now is 18.1 secs Computing kpt #: 178 total cpu time spent up to now is 18.2 secs Computing kpt #: 179 total cpu time spent up to now is 18.3 secs Computing kpt #: 180 total cpu time spent up to now is 18.4 secs Computing kpt #: 181 total cpu time spent up to now is 18.5 secs Computing kpt #: 182 total cpu time spent up to now is 18.6 secs Computing kpt #: 183 total cpu time spent up to now is 18.7 secs Computing kpt #: 184 total cpu time spent up to now is 18.8 secs Computing kpt #: 185 total cpu time spent up to now is 18.9 secs Computing kpt #: 186 total cpu time spent up to now is 19.0 secs Computing kpt #: 187 total cpu time spent up to now is 19.1 secs Computing kpt #: 188 total cpu time spent up to now is 19.2 secs Computing kpt #: 189 total cpu time spent up to now is 19.2 secs Computing kpt #: 190 total cpu time spent up to now is 19.3 secs Computing kpt #: 191 total cpu time spent up to now is 19.4 secs Computing kpt #: 192 total cpu time spent up to now is 19.5 secs Computing kpt #: 193 total cpu time spent up to now is 19.6 secs Computing kpt #: 194 total cpu time spent up to now is 19.7 secs Computing kpt #: 195 total cpu time spent up to now is 19.8 secs Computing kpt #: 196 total cpu time spent up to now is 19.9 secs Computing kpt #: 197 total cpu time spent up to now is 20.0 secs Computing kpt #: 198 total cpu time spent up to now is 20.1 secs Computing kpt #: 199 total cpu time spent up to now is 20.1 secs Computing kpt #: 200 total cpu time spent up to now is 20.2 secs Computing kpt #: 201 total cpu time spent up to now is 20.3 secs Computing kpt #: 202 total cpu time spent up to now is 20.4 secs Computing kpt #: 203 total cpu time spent up to now is 20.5 secs Computing kpt #: 204 total cpu time spent up to now is 20.6 secs Computing kpt #: 205 total cpu time spent up to now is 20.7 secs Computing kpt #: 206 total cpu time spent up to now is 20.8 secs Computing kpt #: 207 total cpu time spent up to now is 20.9 secs Computing kpt #: 208 total cpu time spent up to now is 20.9 secs Computing kpt #: 209 total cpu time spent up to now is 21.0 secs Computing kpt #: 210 total cpu time spent up to now is 21.1 secs Computing kpt #: 211 total cpu time spent up to now is 21.2 secs Computing kpt #: 212 total cpu time spent up to now is 21.3 secs Computing kpt #: 213 total cpu time spent up to now is 21.4 secs Computing kpt #: 214 total cpu time spent up to now is 21.5 secs Computing kpt #: 215 total cpu time spent up to now is 21.6 secs Computing kpt #: 216 total cpu time spent up to now is 21.7 secs Computing kpt #: 217 total cpu time spent up to now is 21.8 secs Computing kpt #: 218 total cpu time spent up to now is 21.9 secs Computing kpt #: 219 total cpu time spent up to now is 22.0 secs Computing kpt #: 220 total cpu time spent up to now is 22.1 secs Computing kpt #: 221 total cpu time spent up to now is 22.2 secs Computing kpt #: 222 total cpu time spent up to now is 22.3 secs Computing kpt #: 223 total cpu time spent up to now is 22.4 secs Computing kpt #: 224 total cpu time spent up to now is 22.6 secs Computing kpt #: 225 total cpu time spent up to now is 22.7 secs Computing kpt #: 226 total cpu time spent up to now is 22.9 secs Computing kpt #: 227 total cpu time spent up to now is 23.1 secs Computing kpt #: 228 total cpu time spent up to now is 23.3 secs Computing kpt #: 229 total cpu time spent up to now is 23.4 secs Computing kpt #: 230 total cpu time spent up to now is 23.6 secs Computing kpt #: 231 total cpu time spent up to now is 23.7 secs Computing kpt #: 232 total cpu time spent up to now is 23.9 secs Computing kpt #: 233 total cpu time spent up to now is 24.0 secs Computing kpt #: 234 total cpu time spent up to now is 24.1 secs Computing kpt #: 235 total cpu time spent up to now is 24.2 secs Computing kpt #: 236 total cpu time spent up to now is 24.3 secs Computing kpt #: 237 total cpu time spent up to now is 24.4 secs Computing kpt #: 238 total cpu time spent up to now is 24.5 secs Computing kpt #: 239 total cpu time spent up to now is 24.6 secs Computing kpt #: 240 total cpu time spent up to now is 24.7 secs Computing kpt #: 241 total cpu time spent up to now is 24.8 secs Computing kpt #: 242 total cpu time spent up to now is 24.9 secs Computing kpt #: 243 total cpu time spent up to now is 25.0 secs Computing kpt #: 244 total cpu time spent up to now is 25.1 secs Computing kpt #: 245 total cpu time spent up to now is 25.2 secs Computing kpt #: 246 total cpu time spent up to now is 25.3 secs Computing kpt #: 247 total cpu time spent up to now is 25.3 secs Computing kpt #: 248 total cpu time spent up to now is 25.4 secs Computing kpt #: 249 total cpu time spent up to now is 25.5 secs Computing kpt #: 250 total cpu time spent up to now is 25.6 secs Computing kpt #: 251 total cpu time spent up to now is 25.7 secs Computing kpt #: 252 total cpu time spent up to now is 25.8 secs Computing kpt #: 253 total cpu time spent up to now is 25.8 secs Computing kpt #: 254 total cpu time spent up to now is 25.9 secs Computing kpt #: 255 total cpu time spent up to now is 26.0 secs Computing kpt #: 256 total cpu time spent up to now is 26.1 secs Computing kpt #: 257 total cpu time spent up to now is 26.2 secs Computing kpt #: 258 total cpu time spent up to now is 26.3 secs Computing kpt #: 259 total cpu time spent up to now is 26.4 secs Computing kpt #: 260 total cpu time spent up to now is 26.5 secs Computing kpt #: 261 total cpu time spent up to now is 26.6 secs Computing kpt #: 262 total cpu time spent up to now is 26.7 secs Computing kpt #: 263 total cpu time spent up to now is 26.8 secs Computing kpt #: 264 total cpu time spent up to now is 26.9 secs Computing kpt #: 265 total cpu time spent up to now is 27.0 secs Computing kpt #: 266 total cpu time spent up to now is 27.1 secs Computing kpt #: 267 total cpu time spent up to now is 27.2 secs Computing kpt #: 268 total cpu time spent up to now is 27.3 secs Computing kpt #: 269 total cpu time spent up to now is 27.4 secs Computing kpt #: 270 total cpu time spent up to now is 27.5 secs Computing kpt #: 271 total cpu time spent up to now is 27.6 secs Computing kpt #: 272 total cpu time spent up to now is 27.7 secs Computing kpt #: 273 total cpu time spent up to now is 27.8 secs Computing kpt #: 274 total cpu time spent up to now is 28.0 secs Computing kpt #: 275 total cpu time spent up to now is 28.1 secs Computing kpt #: 276 total cpu time spent up to now is 28.2 secs Computing kpt #: 277 total cpu time spent up to now is 28.4 secs Computing kpt #: 278 total cpu time spent up to now is 28.5 secs Computing kpt #: 279 total cpu time spent up to now is 28.7 secs Computing kpt #: 280 total cpu time spent up to now is 28.8 secs Computing kpt #: 281 total cpu time spent up to now is 28.9 secs Computing kpt #: 282 total cpu time spent up to now is 29.0 secs Computing kpt #: 283 total cpu time spent up to now is 29.1 secs Computing kpt #: 284 total cpu time spent up to now is 29.3 secs Computing kpt #: 285 total cpu time spent up to now is 29.4 secs Computing kpt #: 286 total cpu time spent up to now is 29.5 secs Computing kpt #: 287 total cpu time spent up to now is 29.6 secs Computing kpt #: 288 total cpu time spent up to now is 29.7 secs Computing kpt #: 289 total cpu time spent up to now is 29.8 secs Computing kpt #: 290 total cpu time spent up to now is 29.9 secs Computing kpt #: 291 total cpu time spent up to now is 30.0 secs Computing kpt #: 292 total cpu time spent up to now is 30.1 secs Computing kpt #: 293 total cpu time spent up to now is 30.2 secs Computing kpt #: 294 total cpu time spent up to now is 30.3 secs Computing kpt #: 295 total cpu time spent up to now is 30.4 secs Computing kpt #: 296 total cpu time spent up to now is 30.5 secs Computing kpt #: 297 total cpu time spent up to now is 30.6 secs Computing kpt #: 298 total cpu time spent up to now is 30.7 secs Computing kpt #: 299 total cpu time spent up to now is 30.8 secs Computing kpt #: 300 total cpu time spent up to now is 30.9 secs Computing kpt #: 301 total cpu time spent up to now is 31.0 secs Computing kpt #: 302 total cpu time spent up to now is 31.1 secs Computing kpt #: 303 total cpu time spent up to now is 31.2 secs Computing kpt #: 304 total cpu time spent up to now is 31.3 secs Computing kpt #: 305 total cpu time spent up to now is 31.4 secs Computing kpt #: 306 total cpu time spent up to now is 31.5 secs Computing kpt #: 307 total cpu time spent up to now is 31.6 secs Computing kpt #: 308 total cpu time spent up to now is 31.7 secs Computing kpt #: 309 total cpu time spent up to now is 31.8 secs Computing kpt #: 310 total cpu time spent up to now is 31.9 secs Computing kpt #: 311 total cpu time spent up to now is 31.9 secs Computing kpt #: 312 total cpu time spent up to now is 32.0 secs Computing kpt #: 313 total cpu time spent up to now is 32.1 secs Computing kpt #: 314 total cpu time spent up to now is 32.2 secs Computing kpt #: 315 total cpu time spent up to now is 32.3 secs Computing kpt #: 316 total cpu time spent up to now is 32.4 secs Computing kpt #: 317 total cpu time spent up to now is 32.4 secs Computing kpt #: 318 total cpu time spent up to now is 32.5 secs Computing kpt #: 319 total cpu time spent up to now is 32.6 secs Computing kpt #: 320 total cpu time spent up to now is 32.7 secs Computing kpt #: 321 total cpu time spent up to now is 32.8 secs Computing kpt #: 322 total cpu time spent up to now is 32.9 secs Computing kpt #: 323 total cpu time spent up to now is 33.0 secs Computing kpt #: 324 total cpu time spent up to now is 33.2 secs Computing kpt #: 325 total cpu time spent up to now is 33.3 secs Computing kpt #: 326 total cpu time spent up to now is 33.4 secs Computing kpt #: 327 total cpu time spent up to now is 33.6 secs Computing kpt #: 328 total cpu time spent up to now is 33.7 secs Computing kpt #: 329 total cpu time spent up to now is 33.8 secs Computing kpt #: 330 total cpu time spent up to now is 33.9 secs Computing kpt #: 331 total cpu time spent up to now is 34.0 secs Computing kpt #: 332 total cpu time spent up to now is 34.2 secs Computing kpt #: 333 total cpu time spent up to now is 34.3 secs Computing kpt #: 334 total cpu time spent up to now is 34.4 secs Computing kpt #: 335 total cpu time spent up to now is 34.5 secs Computing kpt #: 336 total cpu time spent up to now is 34.6 secs Computing kpt #: 337 total cpu time spent up to now is 34.8 secs Computing kpt #: 338 total cpu time spent up to now is 34.9 secs Computing kpt #: 339 total cpu time spent up to now is 35.0 secs Computing kpt #: 340 total cpu time spent up to now is 35.1 secs Computing kpt #: 341 total cpu time spent up to now is 35.3 secs Computing kpt #: 342 total cpu time spent up to now is 35.4 secs Computing kpt #: 343 total cpu time spent up to now is 35.6 secs Computing kpt #: 344 total cpu time spent up to now is 35.7 secs Computing kpt #: 345 total cpu time spent up to now is 35.8 secs Computing kpt #: 346 total cpu time spent up to now is 35.9 secs Computing kpt #: 347 total cpu time spent up to now is 36.1 secs Computing kpt #: 348 total cpu time spent up to now is 36.2 secs Computing kpt #: 349 total cpu time spent up to now is 36.3 secs Computing kpt #: 350 total cpu time spent up to now is 36.4 secs Computing kpt #: 351 total cpu time spent up to now is 36.5 secs Computing kpt #: 352 total cpu time spent up to now is 36.6 secs Computing kpt #: 353 total cpu time spent up to now is 36.7 secs Computing kpt #: 354 total cpu time spent up to now is 36.8 secs Computing kpt #: 355 total cpu time spent up to now is 36.8 secs Computing kpt #: 356 total cpu time spent up to now is 36.9 secs Computing kpt #: 357 total cpu time spent up to now is 37.0 secs Computing kpt #: 358 total cpu time spent up to now is 37.1 secs Computing kpt #: 359 total cpu time spent up to now is 37.2 secs Computing kpt #: 360 total cpu time spent up to now is 37.3 secs Computing kpt #: 361 total cpu time spent up to now is 37.4 secs Computing kpt #: 362 total cpu time spent up to now is 37.5 secs Computing kpt #: 363 total cpu time spent up to now is 37.6 secs Computing kpt #: 364 total cpu time spent up to now is 37.7 secs Computing kpt #: 365 total cpu time spent up to now is 37.7 secs Computing kpt #: 366 total cpu time spent up to now is 37.8 secs Computing kpt #: 367 total cpu time spent up to now is 37.9 secs Computing kpt #: 368 total cpu time spent up to now is 38.0 secs Computing kpt #: 369 total cpu time spent up to now is 38.1 secs ethr = 7.14E-08, avg # of iterations = 14.6 total cpu time spent up to now is 38.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): 4.8905 4.8905 7.5031 7.5031 7.5031 7.5031 9.8823 9.8823 9.8823 9.8823 10.5831 10.5831 14.2101 14.2101 14.2101 14.2101 17.2541 17.2541 17.2541 17.2541 17.5320 17.5320 k = 0.0000 0.0104-0.0000 ( 1419 PWs) bands (ev): 4.8927 4.8927 7.5040 7.5040 7.5045 7.5045 9.8821 9.8821 9.8826 9.8826 10.5832 10.5832 14.2081 14.2081 14.2108 14.2108 17.2435 17.2435 17.2508 17.2508 17.5262 17.5262 k = 0.0000 0.0208-0.0000 ( 1419 PWs) bands (ev): 4.8990 4.8990 7.5066 7.5066 7.5087 7.5087 9.8817 9.8817 9.8836 9.8836 10.5834 10.5834 14.2022 14.2022 14.2130 14.2130 17.2124 17.2124 17.2408 17.2408 17.5093 17.5093 k = 0.0000 0.0312-0.0000 ( 1419 PWs) bands (ev): 4.9096 4.9096 7.5109 7.5109 7.5156 7.5156 9.8810 9.8810 9.8852 9.8852 10.5838 10.5838 14.1923 14.1923 14.2166 14.2166 17.1624 17.1624 17.2229 17.2229 17.4831 17.4831 k = 0.0000 0.0417-0.0000 ( 1422 PWs) bands (ev): 4.9244 4.9244 7.5170 7.5170 7.5253 7.5253 9.8799 9.8799 9.8875 9.8875 10.5843 10.5843 14.1785 14.1785 14.2214 14.2214 17.0960 17.0960 17.1955 17.1955 17.4506 17.4506 k = 0.0000 0.0521-0.0000 ( 1426 PWs) bands (ev): 4.9434 4.9434 7.5248 7.5248 7.5377 7.5377 9.8787 9.8787 9.8904 9.8904 10.5850 10.5850 14.1609 14.1609 14.2276 14.2276 17.0160 17.0160 17.1563 17.1563 17.4153 17.4153 k = 0.0000 0.0625-0.0000 ( 1434 PWs) bands (ev): 4.9665 4.9665 7.5343 7.5343 7.5528 7.5528 9.8772 9.8772 9.8938 9.8938 10.5859 10.5859 14.1395 14.1395 14.2348 14.2348 16.9248 16.9248 17.1036 17.1036 17.3805 17.3805 k = 0.0000 0.0729-0.0000 ( 1434 PWs) bands (ev): 4.9938 4.9938 7.5455 7.5455 7.5705 7.5705 9.8754 9.8754 9.8979 9.8979 10.5871 10.5871 14.1143 14.1143 14.2430 14.2430 16.8250 16.8250 17.0374 17.0374 17.3478 17.3478 k = 0.0000 0.0833-0.0000 ( 1442 PWs) bands (ev): 5.0252 5.0252 7.5584 7.5584 7.5907 7.5907 9.8734 9.8734 9.9025 9.9025 10.5885 10.5885 14.0855 14.0855 14.2519 14.2519 16.7187 16.7187 16.9592 16.9592 17.3174 17.3174 k = 0.0000 0.0938-0.0000 ( 1434 PWs) bands (ev): 5.0607 5.0607 7.5729 7.5729 7.6135 7.6135 9.8713 9.8713 9.9077 9.9077 10.5902 10.5902 14.0532 14.0532 14.2613 14.2613 16.6076 16.6076 16.8711 16.8711 17.2885 17.2885 k = 0.0000 0.1042-0.0000 ( 1434 PWs) bands (ev): 5.1001 5.1001 7.5890 7.5890 7.6386 7.6386 9.8689 9.8689 9.9133 9.9133 10.5923 10.5923 14.0175 14.0175 14.2710 14.2710 16.4931 16.4931 16.7754 16.7754 17.2602 17.2602 k = 0.0000 0.1146-0.0000 ( 1438 PWs) bands (ev): 5.1435 5.1435 7.6067 7.6067 7.6660 7.6660 9.8665 9.8665 9.9194 9.9194 10.5947 10.5947 13.9784 13.9784 14.2806 14.2806 16.3765 16.3765 16.6740 16.6740 17.2319 17.2319 k = 0.0000 0.1250-0.0000 ( 1438 PWs) bands (ev): 5.1908 5.1908 7.6260 7.6260 7.6956 7.6956 9.8639 9.8639 9.9259 9.9259 10.5976 10.5976 13.9362 13.9362 14.2897 14.2897 16.2587 16.2587 16.5684 16.5684 17.2030 17.2030 k = 0.0000 0.1354-0.0000 ( 1430 PWs) bands (ev): 5.2419 5.2419 7.6468 7.6468 7.7274 7.7274 9.8612 9.8612 9.9328 9.9328 10.6010 10.6010 13.8909 13.8909 14.2979 14.2979 16.1406 16.1406 16.4598 16.4598 17.1733 17.1733 k = 0.0000 0.1458-0.0000 ( 1430 PWs) bands (ev): 5.2968 5.2968 7.6691 7.6691 7.7611 7.7611 9.8585 9.8585 9.9400 9.9400 10.6049 10.6049 13.8427 13.8427 14.3047 14.3047 16.0228 16.0228 16.3492 16.3492 17.1426 17.1426 k = 0.0000 0.1562-0.0000 ( 1438 PWs) bands (ev): 5.3553 5.3553 7.6927 7.6927 7.7967 7.7967 9.8557 9.8557 9.9474 9.9474 10.6093 10.6093 13.7918 13.7918 14.3094 14.3094 15.9060 15.9060 16.2375 16.2375 17.1110 17.1110 k = 0.0000 0.1667-0.0000 ( 1438 PWs) bands (ev): 5.4174 5.4174 7.7178 7.7178 7.8341 7.8341 9.8530 9.8530 9.9552 9.9552 10.6144 10.6144 13.7384 13.7384 14.3115 14.3115 15.7907 15.7907 16.1253 16.1253 17.0783 17.0783 k = 0.0000 0.1771-0.0000 ( 1438 PWs) bands (ev): 5.4829 5.4829 7.7442 7.7442 7.8730 7.8730 9.8503 9.8503 9.9631 9.9631 10.6200 10.6200 13.6825 13.6825 14.3103 14.3103 15.6773 15.6773 16.0132 16.0132 17.0447 17.0447 k = 0.0000 0.1875-0.0000 ( 1438 PWs) bands (ev): 5.5518 5.5518 7.7718 7.7718 7.9135 7.9135 9.8476 9.8476 9.9713 9.9713 10.6264 10.6264 13.6245 13.6245 14.3048 14.3048 15.5662 15.5662 15.9017 15.9017 17.0101 17.0101 k = 0.0000 0.1979-0.0000 ( 1434 PWs) bands (ev): 5.6239 5.6239 7.8007 7.8007 7.9552 7.9552 9.8450 9.8450 9.9795 9.9795 10.6334 10.6334 13.5644 13.5644 14.2945 14.2945 15.4578 15.4578 15.7912 15.7912 16.9747 16.9747 k = 0.0000 0.2083-0.0000 ( 1438 PWs) bands (ev): 5.6990 5.6990 7.8306 7.8306 7.9982 7.9982 9.8425 9.8425 9.9879 9.9879 10.6411 10.6411 13.5024 13.5024 14.2783 14.2783 15.3523 15.3523 15.6820 15.6820 16.9386 16.9386 k = 0.0000 0.2188-0.0000 ( 1438 PWs) bands (ev): 5.7771 5.7771 7.8616 7.8616 8.0423 8.0423 9.8401 9.8401 9.9964 9.9964 10.6495 10.6495 13.4389 13.4389 14.2555 14.2555 15.2500 15.2500 15.5746 15.5746 16.9019 16.9019 k = 0.0000 0.2292-0.0000 ( 1438 PWs) bands (ev): 5.8579 5.8579 7.8935 7.8935 8.0872 8.0872 9.8378 9.8378 10.0050 10.0050 10.6586 10.6586 13.3739 13.3739 14.2255 14.2255 15.1510 15.1510 15.4691 15.4691 16.8647 16.8647 k = 0.0000 0.2396-0.0000 ( 1438 PWs) bands (ev): 5.9413 5.9413 7.9262 7.9262 8.1330 8.1330 9.8356 9.8356 10.0136 10.0136 10.6684 10.6684 13.3076 13.3076 14.1876 14.1876 15.0553 15.0553 15.3659 15.3659 16.8272 16.8272 k = 0.0000 0.2500-0.0000 ( 1438 PWs) bands (ev): 6.0271 6.0271 7.9597 7.9597 8.1794 8.1794 9.8335 9.8335 10.0223 10.0223 10.6789 10.6789 13.2404 13.2404 14.1417 14.1417 14.9628 14.9628 15.2651 15.2651 16.7895 16.7895 k = 0.0000 0.2604-0.0000 ( 1446 PWs) bands (ev): 6.1149 6.1149 7.9938 7.9938 8.2264 8.2264 9.8315 9.8315 10.0310 10.0310 10.6900 10.6900 13.1724 13.1724 14.0876 14.0876 14.8731 14.8731 15.1670 15.1670 16.7517 16.7517 k = 0.0000 0.2708-0.0000 ( 1446 PWs) bands (ev): 6.2047 6.2047 8.0285 8.0285 8.2738 8.2738 9.8295 9.8295 10.0398 10.0398 10.7017 10.7017 13.1038 13.1038 14.0256 14.0256 14.7860 14.7860 15.0718 15.0718 16.7139 16.7139 k = 0.0000 0.2812-0.0000 ( 1446 PWs) bands (ev): 6.2961 6.2961 8.0635 8.0635 8.3216 8.3216 9.8275 9.8275 10.0486 10.0486 10.7140 10.7140 13.0349 13.0349 13.9561 13.9561 14.7011 14.7011 14.9795 14.9795 16.6765 16.6765 k = 0.0000 0.2917-0.0000 ( 1438 PWs) bands (ev): 6.3887 6.3887 8.0987 8.0987 8.3697 8.3697 9.8255 9.8255 10.0575 10.0575 10.7267 10.7267 12.9659 12.9659 13.8798 13.8798 14.6182 14.6182 14.8905 14.8905 16.6394 16.6394 k = 0.0000 0.3021-0.0000 ( 1446 PWs) bands (ev): 6.4823 6.4823 8.1341 8.1341 8.4180 8.4180 9.8233 9.8233 10.0664 10.0664 10.7398 10.7398 12.8971 12.8971 13.7973 13.7973 14.5371 14.5371 14.8048 14.8048 16.6028 16.6028 k = 0.0000 0.3125-0.0000 ( 1446 PWs) bands (ev): 6.5764 6.5764 8.1694 8.1694 8.4664 8.4664 9.8209 9.8209 10.0754 10.0754 10.7533 10.7533 12.8288 12.8288 13.7095 13.7095 14.4578 14.4578 14.7226 14.7226 16.5669 16.5669 k = 0.0000 0.3229-0.0000 ( 1450 PWs) bands (ev): 6.6707 6.6707 8.2044 8.2044 8.5151 8.5151 9.8181 9.8181 10.0844 10.0844 10.7670 10.7670 12.7611 12.7611 13.6170 13.6170 14.3806 14.3806 14.6440 14.6440 16.5319 16.5319 k = 0.0000 0.3333-0.0000 ( 1458 PWs) bands (ev): 6.7645 6.7645 8.2390 8.2390 8.5640 8.5640 9.8147 9.8147 10.0935 10.0935 10.7808 10.7808 12.6945 12.6945 13.5207 13.5207 14.3059 14.3059 14.5692 14.5692 16.4979 16.4979 k = 0.0000 0.3438-0.0000 ( 1458 PWs) bands (ev): 6.8575 6.8575 8.2730 8.2730 8.6131 8.6131 9.8107 9.8107 10.1026 10.1026 10.7948 10.7948 12.6291 12.6291 13.4213 13.4213 14.2340 14.2340 14.4982 14.4982 16.4651 16.4651 k = 0.0000 0.3542-0.0000 ( 1458 PWs) bands (ev): 6.9490 6.9490 8.3062 8.3062 8.6627 8.6627 9.8058 9.8058 10.1118 10.1118 10.8086 10.8086 12.5653 12.5653 13.3199 13.3199 14.1653 14.1653 14.4312 14.4312 16.4335 16.4335 k = 0.0000 0.3646-0.0000 ( 1458 PWs) bands (ev): 7.0384 7.0384 8.3384 8.3384 8.7126 8.7126 9.7998 9.7998 10.1209 10.1209 10.8224 10.8224 12.5034 12.5034 13.2174 13.2174 14.1003 14.1003 14.3684 14.3684 16.4034 16.4034 k = 0.0000 0.3750-0.0000 ( 1454 PWs) bands (ev): 7.1251 7.1251 8.3694 8.3694 8.7632 8.7632 9.7925 9.7925 10.1300 10.1300 10.8359 10.8359 12.4438 12.4438 13.1148 13.1148 14.0392 14.0392 14.3097 14.3097 16.3749 16.3749 k = 0.0000 0.3854-0.0000 ( 1458 PWs) bands (ev): 7.2082 7.2082 8.3989 8.3989 8.8143 8.8143 9.7834 9.7834 10.1389 10.1389 10.8490 10.8490 12.3868 12.3868 13.0133 13.0133 13.9825 13.9825 14.2553 14.2553 16.3481 16.3481 k = 0.0000 0.3958-0.0000 ( 1458 PWs) bands (ev): 7.2871 7.2871 8.4268 8.4268 8.8662 8.8662 9.7725 9.7725 10.1477 10.1477 10.8616 10.8616 12.3328 12.3328 12.9141 12.9141 13.9302 13.9302 14.2053 14.2053 16.3232 16.3232 k = 0.0000 0.4062-0.0000 ( 1458 PWs) bands (ev): 7.3610 7.3610 8.4528 8.4528 8.9189 8.9189 9.7593 9.7593 10.1561 10.1561 10.8736 10.8736 12.2822 12.2822 12.8186 12.8186 13.8826 13.8826 14.1598 14.1598 16.3002 16.3003 k = 0.0000 0.4167-0.0000 ( 1458 PWs) bands (ev): 7.4291 7.4291 8.4768 8.4768 8.9722 8.9722 9.7437 9.7437 10.1642 10.1642 10.8849 10.8849 12.2353 12.2353 12.7280 12.7280 13.8398 13.8398 14.1188 14.1188 16.2794 16.2794 k = 0.0000 0.4271-0.0000 ( 1458 PWs) bands (ev): 7.4909 7.4909 8.4984 8.4984 9.0259 9.0259 9.7254 9.7254 10.1718 10.1718 10.8954 10.8954 12.1926 12.1926 12.6438 12.6438 13.8018 13.8018 14.0825 14.0825 16.2607 16.2607 k = 0.0000 0.4375-0.0000 ( 1450 PWs) bands (ev): 7.5456 7.5456 8.5177 8.5177 9.0797 9.0797 9.7043 9.7043 10.1787 10.1787 10.9048 10.9048 12.1545 12.1545 12.5673 12.5673 13.7689 13.7689 14.0509 14.0509 16.2443 16.2443 k = 0.0000 0.4479-0.0000 ( 1446 PWs) bands (ev): 7.5927 7.5927 8.5343 8.5343 9.1326 9.1326 9.6806 9.6806 10.1849 10.1849 10.9131 10.9131 12.1215 12.1215 12.4998 12.4998 13.7409 13.7409 14.0240 14.0240 16.2303 16.2303 k = 0.0000 0.4583-0.0000 ( 1454 PWs) bands (ev): 7.6317 7.6317 8.5480 8.5480 9.1837 9.1837 9.6547 9.6547 10.1901 10.1901 10.9201 10.9201 12.0938 12.0938 12.4426 12.4426 13.7180 13.7180 14.0019 14.0019 16.2187 16.2187 k = 0.0000 0.4688-0.0000 ( 1462 PWs) bands (ev): 7.6625 7.6625 8.5589 8.5589 9.2309 9.2309 9.6279 9.6279 10.1944 10.1944 10.9257 10.9257 12.0718 12.0718 12.3968 12.3968 13.7001 13.7001 13.9847 13.9847 16.2097 16.2097 k = 0.0000 0.4792-0.0000 ( 1462 PWs) bands (ev): 7.6846 7.6846 8.5667 8.5667 9.2714 9.2714 9.6025 9.6025 10.1975 10.1975 10.9298 10.9298 12.0559 12.0559 12.3634 12.3634 13.6873 13.6873 13.9724 13.9724 16.2032 16.2032 k = 0.0000 0.4896-0.0000 ( 1462 PWs) bands (ev): 7.6979 7.6979 8.5715 8.5715 9.3001 9.3001 9.5831 9.5831 10.1994 10.1994 10.9323 10.9323 12.0463 12.0463 12.3430 12.3430 13.6797 13.6797 13.9650 13.9650 16.1992 16.1992 k = 0.0000 0.5000-0.0000 ( 1462 PWs) bands (ev): 7.7023 7.7023 8.5731 8.5731 9.3108 9.3108 9.5755 9.5755 10.2000 10.2000 10.9332 10.9332 12.0431 12.0431 12.3362 12.3362 13.6771 13.6771 13.9626 13.9626 16.1979 16.1979 k = 0.0000 0.5000-0.0000 ( 1462 PWs) bands (ev): 7.7023 7.7023 8.5731 8.5731 9.3108 9.3108 9.5755 9.5755 10.2000 10.2000 10.9332 10.9332 12.0431 12.0431 12.3362 12.3362 13.6771 13.6771 13.9626 13.9626 16.1979 16.1979 k = 0.0104 0.5000-0.0000 ( 1462 PWs) bands (ev): 7.7028 7.7028 8.5730 8.5730 9.3028 9.3028 9.5819 9.5819 10.2005 10.2005 10.9295 10.9295 12.0466 12.0466 12.3352 12.3352 13.6816 13.6816 13.9661 13.9661 16.1993 16.1993 k = 0.0208 0.5000-0.0000 ( 1462 PWs) bands (ev): 7.7042 7.7042 8.5729 8.5729 9.2810 9.2810 9.5988 9.5988 10.2020 10.2020 10.9188 10.9188 12.0570 12.0570 12.3324 12.3324 13.6947 13.6947 13.9766 13.9766 16.2035 16.2035 k = 0.0312 0.5000-0.0000 ( 1452 PWs) bands (ev): 7.7064 7.7064 8.5728 8.5728 9.2495 9.2495 9.6217 9.6217 10.2050 10.2050 10.9012 10.9012 12.0737 12.0737 12.3284 12.3284 13.7162 13.7162 13.9941 13.9941 16.2103 16.2103 k = 0.0417 0.5000-0.0000 ( 1452 PWs) bands (ev): 7.7093 7.7093 8.5727 8.5727 9.2122 9.2122 9.6464 9.6464 10.2103 10.2103 10.8775 10.8775 12.0956 12.0956 12.3241 12.3241 13.7452 13.7452 14.0186 14.0186 16.2199 16.2199 k = 0.0521 0.5000-0.0000 ( 1456 PWs) bands (ev): 7.7126 7.7126 8.5727 8.5727 9.1714 9.1714 9.6700 9.6700 10.2187 10.2187 10.8483 10.8483 12.1206 12.1206 12.3216 12.3216 13.7809 13.7809 14.0501 14.0501 16.2321 16.2321 k = 0.0625 0.5000-0.0000 ( 1456 PWs) bands (ev): 7.7161 7.7161 8.5729 8.5729 9.1287 9.1287 9.6903 9.6903 10.2313 10.2313 10.8146 10.8146 12.1452 12.1452 12.3244 12.3244 13.8220 13.8220 14.0886 14.0886 16.2468 16.2468 k = 0.0729 0.5000-0.0000 ( 1460 PWs) bands (ev): 7.7193 7.7193 8.5732 8.5732 9.0854 9.0854 9.7055 9.7055 10.2489 10.2489 10.7775 10.7775 12.1640 12.1640 12.3377 12.3377 13.8673 13.8673 14.1341 14.1341 16.2639 16.2639 k = 0.0833 0.5000-0.0000 ( 1456 PWs) bands (ev): 7.7220 7.7220 8.5734 8.5734 9.0428 9.0428 9.7149 9.7149 10.2717 10.2717 10.7384 10.7384 12.1724 12.1724 12.3660 12.3660 13.9156 13.9156 14.1868 14.1868 16.2834 16.2834 k = 0.0938 0.5000-0.0000 ( 1460 PWs) bands (ev): 7.7236 7.7236 8.5730 8.5730 9.0021 9.0021 9.7178 9.7178 10.2989 10.2989 10.6993 10.6993 12.1707 12.1707 12.4088 12.4088 13.9656 13.9656 14.2466 14.2466 16.3050 16.3050 k = 0.1042 0.5000-0.0000 ( 1460 PWs) bands (ev): 7.7239 7.7239 8.5711 8.5711 8.9650 8.9650 9.7147 9.7147 10.3277 10.3277 10.6636 10.6636 12.1623 12.1623 12.4627 12.4627 14.0163 14.0163 14.3133 14.3133 16.3287 16.3287 k = 0.1146 0.5000-0.0000 ( 1458 PWs) bands (ev): 7.7225 7.7225 8.5662 8.5662 8.9335 8.9335 9.7059 9.7059 10.3524 10.3524 10.6374 10.6374 12.1500 12.1500 12.5247 12.5247 14.0670 14.0670 14.3865 14.3865 16.3542 16.3542 k = 0.1250 0.5000-0.0000 ( 1460 PWs) bands (ev): 7.7189 7.7189 8.5563 8.5563 8.9100 8.9100 9.6925 9.6925 10.3634 10.3634 10.6301 10.6301 12.1357 12.1357 12.5927 12.5927 14.1170 14.1170 14.4656 14.4656 16.3815 16.3815 k = 0.1354 0.5000-0.0000 ( 1460 PWs) bands (ev): 7.7131 7.7131 8.5399 8.5399 8.8967 8.8967 9.6753 9.6753 10.3532 10.3532 10.6493 10.6493 12.1203 12.1203 12.6656 12.6656 14.1660 14.1660 14.5500 14.5500 16.4104 16.4104 k = 0.1458 0.5000-0.0000 ( 1460 PWs) bands (ev): 7.7048 7.7048 8.5158 8.5158 8.8945 8.8945 9.6552 9.6552 10.3246 10.3246 10.6923 10.6923 12.1046 12.1046 12.7424 12.7424 14.2137 14.2137 14.6389 14.6389 16.4406 16.4406 k = 0.1562 0.5000-0.0000 ( 1460 PWs) bands (ev): 7.6939 7.6939 8.4848 8.4848 8.9030 8.9030 9.6332 9.6332 10.2851 10.2851 10.7513 10.7513 12.0889 12.0889 12.8226 12.8226 14.2598 14.2598 14.7318 14.7318 16.4721 16.4721 k = 0.1667 0.5000-0.0000 ( 1460 PWs) bands (ev): 7.6805 7.6805 8.4482 8.4482 8.9205 8.9205 9.6100 9.6100 10.2404 10.2404 10.8208 10.8208 12.0737 12.0737 12.9057 12.9057 14.3039 14.3039 14.8279 14.8279 16.5047 16.5047 k = 0.1771 0.5000-0.0000 ( 1460 PWs) bands (ev): 7.6647 7.6647 8.4076 8.4076 8.9446 8.9446 9.5867 9.5867 10.1938 10.1938 10.8977 10.8977 12.0591 12.0591 12.9911 12.9911 14.3459 14.3459 14.9268 14.9268 16.5381 16.5381 k = 0.1875 0.5000-0.0000 ( 1468 PWs) bands (ev): 7.6467 7.6467 8.3644 8.3644 8.9732 8.9732 9.5643 9.5643 10.1472 10.1472 10.9802 10.9802 12.0452 12.0452 13.0786 13.0786 14.3853 14.3853 15.0278 15.0278 16.5723 16.5723 k = 0.1979 0.5000-0.0000 ( 1468 PWs) bands (ev): 7.6266 7.6266 8.3196 8.3196 9.0038 9.0038 9.5440 9.5440 10.1020 10.1020 11.0674 11.0674 12.0325 12.0325 13.1676 13.1676 14.4219 14.4219 15.1305 15.1305 16.6070 16.6070 k = 0.2083 0.5000-0.0000 ( 1468 PWs) bands (ev): 7.6046 7.6046 8.2741 8.2741 9.0336 9.0336 9.5272 9.5272 10.0598 10.0598 11.1583 11.1583 12.0209 12.0209 13.2579 13.2579 14.4554 14.4554 15.2344 15.2344 16.6422 16.6422 k = 0.2188 0.5000-0.0000 ( 1464 PWs) bands (ev): 7.5812 7.5812 8.2284 8.2284 9.0598 9.0598 9.5153 9.5153 10.0220 10.0220 11.2523 11.2523 12.0109 12.0109 13.3491 13.3491 14.4853 14.4853 15.3393 15.3393 16.6775 16.6775 k = 0.2292 0.5000-0.0000 ( 1460 PWs) bands (ev): 7.5564 7.5564 8.1829 8.1829 9.0793 9.0793 9.5090 9.5090 9.9910 9.9910 11.3486 11.3486 12.0028 12.0028 13.4408 13.4408 14.5114 14.5114 15.4446 15.4446 16.7130 16.7130 k = 0.2396 0.5000-0.0000 ( 1468 PWs) bands (ev): 7.5305 7.5305 8.1379 8.1379 9.0900 9.0900 9.5078 9.5078 9.9694 9.9694 11.4461 11.4461 11.9973 11.9973 13.5326 13.5326 14.5334 14.5334 15.5500 15.5500 16.7483 16.7483 k = 0.2500 0.5000-0.0000 ( 1468 PWs) bands (ev): 7.5039 7.5039 8.0936 8.0936 9.0912 9.0912 9.5086 9.5086 9.9609 9.9609 11.5433 11.5433 11.9958 11.9958 13.6242 13.6242 14.5510 14.5510 15.6552 15.6552 16.7835 16.7835 k = 0.2604 0.5000-0.0000 ( 1468 PWs) bands (ev): 7.4767 7.4767 8.0503 8.0503 9.0838 9.0838 9.5072 9.5072 9.9689 9.9689 11.6372 11.6372 12.0008 12.0008 13.7152 13.7152 14.5640 14.5640 15.7598 15.7598 16.8184 16.8184 k = 0.2708 0.5000-0.0000 ( 1468 PWs) bands (ev): 7.4491 7.4491 8.0082 8.0082 9.0697 9.0697 9.4999 9.4999 9.9953 9.9953 11.7221 11.7221 12.0176 12.0176 13.8051 13.8051 14.5721 14.5721 15.8635 15.8635 16.8528 16.8528 k = 0.2812 0.5000-0.0000 ( 1464 PWs) bands (ev): 7.4215 7.4215 7.9673 7.9673 9.0507 9.0507 9.4855 9.4855 10.0391 10.0391 11.7888 11.7888 12.0551 12.0551 13.8934 13.8934 14.5754 14.5754 15.9659 15.9659 16.8866 16.8866 k = 0.2917 0.5000-0.0000 ( 1464 PWs) bands (ev): 7.3940 7.3940 7.9278 7.9278 9.0285 9.0285 9.4650 9.4650 10.0977 10.0977 11.8306 11.8306 12.1196 12.1196 13.9794 13.9794 14.5738 14.5738 16.0668 16.0668 16.9197 16.9197 k = 0.3021 0.5000-0.0000 ( 1470 PWs) bands (ev): 7.3667 7.3667 7.8898 7.8898 9.0043 9.0043 9.4403 9.4403 10.1679 10.1679 11.8523 11.8523 12.2061 12.2061 14.0623 14.0623 14.5678 14.5678 16.1656 16.1656 16.9520 16.9520 k = 0.3125 0.5000-0.0000 ( 1470 PWs) bands (ev): 7.3399 7.3399 7.8533 7.8533 8.9790 8.9790 9.4130 9.4130 10.2468 10.2468 11.8629 11.8629 12.3050 12.3050 14.1408 14.1408 14.5580 14.5580 16.2622 16.2622 16.9835 16.9835 k = 0.3229 0.5000-0.0000 ( 1462 PWs) bands (ev): 7.3136 7.3136 7.8185 7.8185 8.9533 8.9533 9.3845 9.3845 10.3324 10.3324 11.8682 11.8682 12.4100 12.4100 14.2129 14.2129 14.5462 14.5462 16.3562 16.3562 17.0140 17.0140 k = 0.3333 0.5000-0.0000 ( 1462 PWs) bands (ev): 7.2882 7.2882 7.7853 7.7853 8.9276 8.9276 9.3557 9.3557 10.4227 10.4227 11.8711 11.8711 12.5178 12.5178 14.2745 14.2745 14.5361 14.5361 16.4471 16.4471 17.0435 17.0435 k = 0.3438 0.5000-0.0000 ( 1462 PWs) bands (ev): 7.2637 7.2637 7.7539 7.7539 8.9025 8.9025 9.3272 9.3272 10.5166 10.5166 11.8731 11.8731 12.6263 12.6263 14.3174 14.3174 14.5358 14.5358 16.5346 16.5346 17.0719 17.0719 k = 0.3542 0.5000-0.0000 ( 1466 PWs) bands (ev): 7.2401 7.2401 7.7244 7.7244 8.8780 8.8780 9.2996 9.2996 10.6128 10.6128 11.8751 11.8751 12.7341 12.7341 14.3321 14.3321 14.5545 14.5545 16.6183 16.6183 17.0992 17.0992 k = 0.3646 0.5000-0.0000 ( 1462 PWs) bands (ev): 7.2178 7.2178 7.6967 7.6967 8.8546 8.8546 9.2732 9.2732 10.7102 10.7102 11.8775 11.8775 12.8399 12.8399 14.3198 14.3198 14.5913 14.5913 16.6977 16.6977 17.1254 17.1254 k = 0.3750 0.5000-0.0000 ( 1462 PWs) bands (ev): 7.1967 7.1967 7.6709 7.6709 8.8324 8.8324 9.2481 9.2481 10.8077 10.8077 11.8808 11.8808 12.9425 12.9425 14.2908 14.2908 14.6363 14.6363 16.7725 16.7725 17.1506 17.1506 k = 0.3854 0.5000-0.0000 ( 1466 PWs) bands (ev): 7.1769 7.1769 7.6470 7.6470 8.8115 8.8115 9.2247 9.2247 10.9042 10.9042 11.8853 11.8853 13.0407 13.0407 14.2532 14.2532 14.6821 14.6821 16.8421 16.8421 17.1747 17.1747 k = 0.3958 0.5000-0.0000 ( 1464 PWs) bands (ev): 7.1586 7.1586 7.6251 7.6251 8.7921 8.7921 9.2030 9.2030 10.9985 10.9985 11.8914 11.8914 13.1328 13.1328 14.2115 14.2115 14.7251 14.7251 16.9061 16.9061 17.1978 17.1978 k = 0.4062 0.5000-0.0000 ( 1468 PWs) bands (ev): 7.1417 7.1417 7.6052 7.6052 8.7742 8.7742 9.1831 9.1831 11.0892 11.0892 11.8996 11.8996 13.2169 13.2169 14.1692 14.1692 14.7636 14.7636 16.9639 16.9639 17.2202 17.2202 k = 0.4167 0.5000-0.0000 ( 1466 PWs) bands (ev): 7.1265 7.1265 7.5873 7.5873 8.7580 8.7580 9.1651 9.1651 11.1746 11.1746 11.9102 11.9102 13.2909 13.2909 14.1294 14.1294 14.7968 14.7968 17.0152 17.0152 17.2418 17.2418 k = 0.4271 0.5000-0.0000 ( 1472 PWs) bands (ev): 7.1129 7.1129 7.5715 7.5715 8.7436 8.7436 9.1491 9.1491 11.2532 11.2532 11.9237 11.9237 13.3520 13.3520 14.0953 14.0953 14.8243 14.8243 17.0594 17.0594 17.2627 17.2627 k = 0.4375 0.5000-0.0000 ( 1472 PWs) bands (ev): 7.1011 7.1011 7.5578 7.5578 8.7310 8.7310 9.1351 9.1351 11.3230 11.3230 11.9401 11.9401 13.3980 13.3980 14.0700 14.0700 14.8463 14.8463 17.0965 17.0965 17.2828 17.2828 k = 0.4479 0.5000-0.0000 ( 1472 PWs) bands (ev): 7.0909 7.0909 7.5461 7.5461 8.7202 8.7202 9.1232 9.1232 11.3827 11.3827 11.9593 11.9593 13.4275 13.4275 14.0555 14.0555 14.8629 14.8629 17.1265 17.1265 17.3016 17.3016 k = 0.4583 0.5000-0.0000 ( 1476 PWs) bands (ev): 7.0826 7.0826 7.5365 7.5365 8.7113 8.7113 9.1135 9.1135 11.4312 11.4312 11.9802 11.9802 13.4417 13.4417 14.0513 14.0513 14.8748 14.8748 17.1498 17.1498 17.3187 17.3187 k = 0.4688 0.5000-0.0000 ( 1476 PWs) bands (ev): 7.0761 7.0761 7.5291 7.5291 8.7044 8.7044 9.1059 9.1059 11.4681 11.4681 12.0007 12.0007 13.4445 13.4445 14.0548 14.0548 14.8827 14.8827 17.1670 17.1670 17.3331 17.3331 k = 0.4792 0.5000-0.0000 ( 1476 PWs) bands (ev): 7.0714 7.0714 7.5238 7.5238 8.6994 8.6994 9.1004 9.1004 11.4938 11.4938 12.0183 12.0183 13.4412 13.4412 14.0615 14.0615 14.8875 14.8875 17.1787 17.1787 17.3440 17.3440 k = 0.4896 0.5000-0.0000 ( 1480 PWs) bands (ev): 7.0686 7.0686 7.5206 7.5206 8.6964 8.6964 9.0971 9.0971 11.5088 11.5088 12.0302 12.0302 13.4369 13.4369 14.0673 14.0673 14.8900 14.8900 17.1856 17.1856 17.3508 17.3508 k = 0.5000 0.5000-0.0000 ( 1492 PWs) bands (ev): 7.0676 7.0676 7.5195 7.5195 8.6954 8.6954 9.0960 9.0960 11.5137 11.5137 12.0344 12.0344 13.4350 13.4350 14.0696 14.0696 14.8907 14.8907 17.1878 17.1878 17.3532 17.3532 k = 0.5000 0.5000-0.0000 ( 1492 PWs) bands (ev): 7.0676 7.0676 7.5195 7.5195 8.6954 8.6954 9.0960 9.0960 11.5137 11.5137 12.0344 12.0344 13.4350 13.4350 14.0696 14.0696 14.8907 14.8907 17.1878 17.1878 17.3532 17.3532 k = 0.4926 0.4926-0.0000 ( 1480 PWs) bands (ev): 7.0686 7.0686 7.5206 7.5206 8.6964 8.6964 9.0971 9.0971 11.5088 11.5088 12.0301 12.0301 13.4369 13.4369 14.0673 14.0673 14.8900 14.8900 17.1856 17.1856 17.3509 17.3509 k = 0.4853 0.4853-0.0000 ( 1480 PWs) bands (ev): 7.0714 7.0714 7.5237 7.5237 8.6994 8.6994 9.1004 9.1004 11.4943 11.4943 12.0174 12.0174 13.4425 13.4425 14.0606 14.0606 14.8876 14.8876 17.1785 17.1785 17.3443 17.3443 k = 0.4779 0.4779-0.0000 ( 1480 PWs) bands (ev): 7.0759 7.0759 7.5291 7.5291 8.7043 8.7043 9.1059 9.1059 11.4703 11.4703 11.9963 11.9963 13.4509 13.4509 14.0502 14.0502 14.8835 14.8835 17.1657 17.1657 17.3346 17.3346 k = 0.4706 0.4706-0.0000 ( 1478 PWs) bands (ev): 7.0823 7.0823 7.5365 7.5365 8.7112 8.7112 9.1135 9.1135 11.4375 11.4375 11.9673 11.9673 13.4611 13.4611 14.0375 14.0375 14.8771 14.8771 17.1460 17.1460 17.3232 17.3232 k = 0.4632 0.4632-0.0000 ( 1478 PWs) bands (ev): 7.0902 7.0902 7.5461 7.5461 8.7199 8.7199 9.1233 9.1233 11.3963 11.3963 11.9305 11.9305 13.4716 13.4716 14.0238 14.0238 14.8681 14.8681 17.1179 17.1179 17.3118 17.3118 k = 0.4559 0.4559-0.0000 ( 1478 PWs) bands (ev): 7.0995 7.0995 7.5578 7.5578 8.7305 8.7305 9.1353 9.1353 11.3475 11.3475 11.8865 11.8865 13.4808 13.4808 14.0111 14.0111 14.8561 14.8561 17.0806 17.0806 17.3016 17.3016 k = 0.4485 0.4485-0.0000 ( 1480 PWs) bands (ev): 7.1102 7.1102 7.5717 7.5717 8.7428 8.7428 9.1495 9.1495 11.2917 11.2917 11.8355 11.8355 13.4869 13.4869 14.0009 14.0009 14.8408 14.8408 17.0344 17.0344 17.2928 17.2928 k = 0.4412 0.4412-0.0000 ( 1478 PWs) bands (ev): 7.1219 7.1219 7.5877 7.5877 8.7567 8.7567 9.1658 9.1658 11.2298 11.2298 11.7780 11.7780 13.4887 13.4887 13.9949 13.9949 14.8221 14.8221 16.9796 16.9796 17.2855 17.2855 k = 0.4338 0.4338-0.0000 ( 1470 PWs) bands (ev): 7.1345 7.1345 7.6059 7.6059 8.7723 8.7723 9.1842 9.1842 11.1625 11.1625 11.7145 11.7145 13.4853 13.4853 13.9939 13.9939 14.7997 14.7997 16.9172 16.9172 17.2794 17.2794 k = 0.4265 0.4265-0.0000 ( 1470 PWs) bands (ev): 7.1477 7.1477 7.6261 7.6261 8.7894 8.7894 9.2046 9.2046 11.0905 11.0905 11.6455 11.6455 13.4765 13.4765 13.9980 13.9980 14.7739 14.7739 16.8481 16.8481 17.2741 17.2741 k = 0.4191 0.4191-0.0000 ( 1466 PWs) bands (ev): 7.1611 7.1611 7.6484 7.6484 8.8079 8.8079 9.2270 9.2270 11.0145 11.0145 11.5714 11.5714 13.4629 13.4629 14.0067 14.0067 14.7448 14.7448 16.7732 16.7732 17.2695 17.2695 k = 0.4118 0.4118-0.0000 ( 1466 PWs) bands (ev): 7.1746 7.1746 7.6726 7.6726 8.8277 8.8277 9.2511 9.2511 10.9353 10.9353 11.4931 11.4931 13.4456 13.4456 14.0189 14.0189 14.7128 14.7128 16.6932 16.6932 17.2652 17.2652 k = 0.4044 0.4044-0.0000 ( 1466 PWs) bands (ev): 7.1877 7.1877 7.6987 7.6987 8.8488 8.8488 9.2767 9.2767 10.8536 10.8536 11.4110 11.4110 13.4257 13.4257 14.0333 14.0333 14.6782 14.6782 16.6089 16.6089 17.2613 17.2613 k = 0.3971 0.3971-0.0000 ( 1474 PWs) bands (ev): 7.2002 7.2002 7.7265 7.7265 8.8710 8.8710 9.3037 9.3037 10.7699 10.7699 11.3260 11.3260 13.4043 13.4043 14.0486 14.0486 14.6417 14.6417 16.5211 16.5211 17.2575 17.2575 k = 0.3897 0.3897-0.0000 ( 1472 PWs) bands (ev): 7.2118 7.2118 7.7559 7.7559 8.8944 8.8944 9.3314 9.3314 10.6851 10.6851 11.2389 11.2389 13.3824 13.3824 14.0637 14.0637 14.6040 14.6040 16.4305 16.4305 17.2539 17.2539 k = 0.3824 0.3824-0.0000 ( 1472 PWs) bands (ev): 7.2220 7.2220 7.7865 7.7865 8.9189 8.9189 9.3594 9.3594 10.5999 10.5999 11.1505 11.1505 13.3608 13.3608 14.0774 14.0774 14.5657 14.5657 16.3376 16.3376 17.2505 17.2505 k = 0.3750 0.3750-0.0000 ( 1472 PWs) bands (ev): 7.2305 7.2305 7.8182 7.8182 8.9445 8.9445 9.3870 9.3870 10.5154 10.5154 11.0616 11.0616 13.3402 13.3402 14.0887 14.0887 14.5279 14.5279 16.2433 16.2433 17.2471 17.2471 k = 0.3676 0.3676-0.0000 ( 1462 PWs) bands (ev): 7.2370 7.2370 7.8507 7.8507 8.9710 8.9710 9.4129 9.4129 10.4328 10.4328 10.9730 10.9730 13.3211 13.3211 14.0967 14.0967 14.4915 14.4915 16.1480 16.1480 17.2439 17.2439 k = 0.3603 0.3603-0.0000 ( 1462 PWs) bands (ev): 7.2411 7.2411 7.8834 7.8834 8.9985 8.9985 9.4359 9.4359 10.3536 10.3536 10.8857 10.8857 13.3041 13.3041 14.1003 14.1003 14.4579 14.4579 16.0525 16.0525 17.2408 17.2408 k = 0.3529 0.3529-0.0000 ( 1470 PWs) bands (ev): 7.2424 7.2424 7.9162 7.9162 9.0269 9.0269 9.4538 9.4538 10.2798 10.2798 10.8006 10.8006 13.2894 13.2894 14.0985 14.0985 14.4281 14.4281 15.9572 15.9572 17.2378 17.2378 k = 0.3456 0.3456-0.0000 ( 1470 PWs) bands (ev): 7.2404 7.2404 7.9485 7.9485 9.0562 9.0562 9.4643 9.4643 10.2138 10.2138 10.7187 10.7187 13.2776 13.2776 14.0908 14.0908 14.4032 14.4032 15.8629 15.8629 17.2349 17.2349 k = 0.3382 0.3382-0.0000 ( 1458 PWs) bands (ev): 7.2349 7.2349 7.9799 7.9799 9.0863 9.0863 9.4646 9.4646 10.1580 10.1580 10.6412 10.6412 13.2689 13.2689 14.0771 14.0771 14.3837 14.3837 15.7701 15.7701 17.2323 17.2323 k = 0.3309 0.3309-0.0000 ( 1454 PWs) bands (ev): 7.2253 7.2253 8.0099 8.0099 9.1169 9.1169 9.4521 9.4521 10.1143 10.1143 10.5695 10.5695 13.2638 13.2638 14.0579 14.0579 14.3692 14.3692 15.6794 15.6794 17.2297 17.2297 k = 0.3235 0.3235-0.0000 ( 1454 PWs) bands (ev): 7.2113 7.2113 8.0382 8.0382 9.1479 9.1479 9.4261 9.4261 10.0827 10.0827 10.5054 10.5054 13.2625 13.2625 14.0345 14.0345 14.3590 14.3590 15.5914 15.5914 17.2274 17.2274 k = 0.3162 0.3162-0.0000 ( 1454 PWs) bands (ev): 7.1926 7.1926 8.0641 8.0641 9.1783 9.1783 9.3880 9.3880 10.0606 10.0606 10.4515 10.4515 13.2655 13.2655 14.0085 14.0085 14.3520 14.3520 15.5065 15.5065 17.2253 17.2253 k = 0.3088 0.3088-0.0000 ( 1458 PWs) bands (ev): 7.1687 7.1687 8.0874 8.0874 9.2054 9.2054 9.3432 9.3432 10.0429 10.0429 10.4107 10.4107 13.2731 13.2731 13.9813 13.9813 14.3471 14.3471 15.4255 15.4255 17.2234 17.2234 k = 0.3015 0.3015-0.0000 ( 1458 PWs) bands (ev): 7.1394 7.1394 8.1076 8.1076 9.2159 9.2159 9.3078 9.3078 10.0244 10.0244 10.3854 10.3854 13.2855 13.2855 13.9541 13.9541 14.3434 14.3434 15.3489 15.3489 17.2218 17.2218 k = 0.2941 0.2941-0.0000 ( 1458 PWs) bands (ev): 7.1046 7.1046 8.1245 8.1245 9.1829 9.1829 9.3115 9.3115 10.0017 10.0017 10.3765 10.3765 13.3031 13.3031 13.9280 13.9280 14.3405 14.3405 15.2772 15.2772 17.2205 17.2205 k = 0.2868 0.2868-0.0000 ( 1454 PWs) bands (ev): 7.0640 7.0640 8.1377 8.1377 9.1245 9.1245 9.3381 9.3381 9.9747 9.9747 10.3818 10.3818 13.3259 13.3259 13.9038 13.9038 14.3380 14.3380 15.2111 15.2111 17.2195 17.2195 k = 0.2794 0.2794-0.0000 ( 1454 PWs) bands (ev): 7.0178 7.0178 8.1472 8.1472 9.0595 9.0595 9.3703 9.3703 9.9453 9.9453 10.3979 10.3979 13.3542 13.3542 13.8821 13.8821 14.3356 14.3356 15.1510 15.1510 17.2187 17.2187 k = 0.2721 0.2721-0.0000 ( 1454 PWs) bands (ev): 6.9661 6.9661 8.1528 8.1528 8.9926 8.9926 9.4041 9.4041 9.9159 9.9159 10.4210 10.4210 13.3878 13.3878 13.8637 13.8637 14.3331 14.3331 15.0977 15.0977 17.2184 17.2184 k = 0.2647 0.2647-0.0000 ( 1454 PWs) bands (ev): 6.9091 6.9091 8.1547 8.1547 8.9253 8.9253 9.4383 9.4383 9.8884 9.8884 10.4481 10.4481 13.4264 13.4264 13.8493 13.8493 14.3307 14.3307 15.0516 15.0516 17.2183 17.2183 k = 0.2574 0.2574-0.0000 ( 1454 PWs) bands (ev): 6.8471 6.8471 8.1528 8.1528 8.8584 8.8584 9.4723 9.4723 9.8641 9.8641 10.4771 10.4771 13.4692 13.4692 13.8400 13.8400 14.3282 14.3282 15.0132 15.0132 17.2187 17.2187 k = 0.2500 0.2500-0.0000 ( 1438 PWs) bands (ev): 6.7807 6.7807 8.1474 8.1474 8.7923 8.7923 9.5056 9.5056 9.8435 9.8435 10.5063 10.5063 13.5150 13.5150 13.8374 13.8374 14.3258 14.3258 14.9832 14.9832 17.2194 17.2194 k = 0.2426 0.2426-0.0000 ( 1448 PWs) bands (ev): 6.7103 6.7103 8.1386 8.1386 8.7270 8.7270 9.5379 9.5379 9.8270 9.8270 10.5346 10.5346 13.5611 13.5611 13.8439 13.8439 14.3237 14.3237 14.9618 14.9618 17.2204 17.2204 k = 0.2353 0.2353-0.0000 ( 1448 PWs) bands (ev): 6.6365 6.6365 8.1267 8.1267 8.6628 8.6628 9.5690 9.5690 9.8148 9.8148 10.5611 10.5611 13.6039 13.6039 13.8629 13.8629 14.3220 14.3220 14.9496 14.9496 17.2219 17.2219 k = 0.2279 0.2279-0.0000 ( 1448 PWs) bands (ev): 6.5598 6.5598 8.1121 8.1121 8.5995 8.5995 9.5983 9.5983 9.8068 9.8068 10.5852 10.5852 13.6395 13.6395 13.8979 13.8979 14.3213 14.3213 14.9468 14.9468 17.2238 17.2238 k = 0.2206 0.2206-0.0000 ( 1450 PWs) bands (ev): 6.4810 6.4810 8.0949 8.0949 8.5373 8.5373 9.6257 9.6257 9.8028 9.8028 10.6065 10.6065 13.6664 13.6664 13.9493 13.9493 14.3224 14.3224 14.9538 14.9538 17.2260 17.2260 k = 0.2132 0.2132-0.0000 ( 1450 PWs) bands (ev): 6.4004 6.4004 8.0754 8.0754 8.4762 8.4762 9.6507 9.6507 9.8028 9.8028 10.6246 10.6246 13.6866 13.6866 14.0133 14.0133 14.3269 14.3269 14.9707 14.9707 17.2287 17.2287 k = 0.2059 0.2059-0.0000 ( 1446 PWs) bands (ev): 6.3188 6.3188 8.0541 8.0541 8.4164 8.4164 9.6732 9.6732 9.8064 9.8064 10.6394 10.6394 13.7030 13.7030 14.0829 14.0829 14.3386 14.3386 14.9976 14.9976 17.2317 17.2317 k = 0.1985 0.1985-0.0000 ( 1446 PWs) bands (ev): 6.2367 6.2367 8.0310 8.0310 8.3577 8.3577 9.6929 9.6929 9.8134 9.8134 10.6508 10.6508 13.7180 13.7180 14.1471 14.1471 14.3656 14.3656 15.0345 15.0345 17.2352 17.2352 k = 0.1912 0.1912-0.0000 ( 1448 PWs) bands (ev): 6.1545 6.1545 8.0065 8.0065 8.3004 8.3004 9.7101 9.7101 9.8230 9.8230 10.6590 10.6590 13.7331 13.7331 14.1930 14.1930 14.4191 14.4191 15.0812 15.0812 17.2390 17.2390 k = 0.1838 0.1838-0.0000 ( 1444 PWs) bands (ev): 6.0726 6.0726 7.9808 7.9808 8.2445 8.2445 9.7251 9.7251 9.8345 9.8345 10.6641 10.6641 13.7489 13.7489 14.2174 14.2174 14.5007 14.5007 15.1376 15.1376 17.2432 17.2432 k = 0.1765 0.1765-0.0000 ( 1444 PWs) bands (ev): 5.9915 5.9915 7.9543 7.9543 8.1901 8.1901 9.7383 9.7383 9.8470 9.8470 10.6664 10.6664 13.7660 13.7660 14.2284 14.2284 14.6014 14.6014 15.2033 15.2033 17.2477 17.2477 k = 0.1691 0.1691-0.0000 ( 1440 PWs) bands (ev): 5.9117 5.9117 7.9270 7.9270 8.1373 8.1373 9.7504 9.7504 9.8598 9.8598 10.6663 10.6663 13.7844 13.7844 14.2330 14.2330 14.7134 14.7134 15.2780 15.2780 17.2525 17.2525 k = 0.1618 0.1618-0.0000 ( 1440 PWs) bands (ev): 5.8333 5.8333 7.8993 7.8993 8.0862 8.0862 9.7616 9.7616 9.8720 9.8720 10.6640 10.6640 13.8041 13.8041 14.2344 14.2344 14.8328 14.8328 15.3613 15.3613 17.2577 17.2577 k = 0.1544 0.1544-0.0000 ( 1440 PWs) bands (ev): 5.7567 5.7567 7.8713 7.8713 8.0368 8.0368 9.7721 9.7721 9.8834 9.8834 10.6599 10.6599 13.8252 13.8252 14.2342 14.2342 14.9574 14.9574 15.4524 15.4524 17.2631 17.2631 k = 0.1471 0.1471-0.0000 ( 1440 PWs) bands (ev): 5.6823 5.6823 7.8433 7.8433 7.9892 7.9892 9.7822 9.7822 9.8935 9.8935 10.6546 10.6546 13.8475 13.8475 14.2331 14.2331 15.0857 15.0857 15.5509 15.5509 17.2688 17.2688 k = 0.1397 0.1397-0.0000 ( 1440 PWs) bands (ev): 5.6102 5.6102 7.8154 7.8154 7.9436 7.9436 9.7918 9.7918 9.9021 9.9021 10.6483 10.6483 13.8708 13.8708 14.2315 14.2315 15.2170 15.2170 15.6560 15.6560 17.2748 17.2748 k = 0.1324 0.1324-0.0000 ( 1440 PWs) bands (ev): 5.5407 5.5407 7.7879 7.7879 7.8999 7.8999 9.8010 9.8010 9.9091 9.9091 10.6415 10.6415 13.8949 13.8949 14.2297 14.2297 15.3503 15.3503 15.7669 15.7669 17.2810 17.2810 k = 0.1250 0.1250-0.0000 ( 1440 PWs) bands (ev): 5.4740 5.4740 7.7609 7.7609 7.8583 7.8583 9.8098 9.8098 9.9145 9.9145 10.6344 10.6344 13.9197 13.9197 14.2278 14.2278 15.4852 15.4852 15.8826 15.8826 17.2874 17.2874 k = 0.1176 0.1176-0.0000 ( 1426 PWs) bands (ev): 5.4103 5.4103 7.7346 7.7346 7.8187 7.8187 9.8181 9.8181 9.9182 9.9182 10.6273 10.6273 13.9449 13.9449 14.2259 14.2259 15.6211 15.6211 16.0021 16.0021 17.2940 17.2940 k = 0.1103 0.1103-0.0000 ( 1426 PWs) bands (ev): 5.3497 5.3497 7.7092 7.7092 7.7813 7.7813 9.8260 9.8260 9.9203 9.9203 10.6206 10.6206 13.9702 13.9702 14.2240 14.2240 15.7576 15.7576 16.1243 16.1243 17.3008 17.3008 k = 0.1029 0.1029-0.0000 ( 1426 PWs) bands (ev): 5.2924 5.2924 7.6847 7.6847 7.7462 7.7462 9.8334 9.8334 9.9210 9.9210 10.6143 10.6143 13.9955 13.9955 14.2222 14.2222 15.8941 15.8941 16.2480 16.2480 17.3079 17.3079 k = 0.0956 0.0956-0.0000 ( 1428 PWs) bands (ev): 5.2385 5.2385 7.6614 7.6614 7.7132 7.7132 9.8402 9.8402 9.9203 9.9203 10.6085 10.6085 14.0204 14.0204 14.2205 14.2205 16.0301 16.0301 16.3718 16.3718 17.3152 17.3152 k = 0.0882 0.0882-0.0000 ( 1428 PWs) bands (ev): 5.1882 5.1882 7.6393 7.6393 7.6825 7.6825 9.8466 9.8466 9.9185 9.9185 10.6035 10.6035 14.0447 14.0447 14.2190 14.2190 16.1652 16.1652 16.4943 16.4943 17.3230 17.3230 k = 0.0809 0.0809-0.0000 ( 1428 PWs) bands (ev): 5.1415 5.1415 7.6185 7.6185 7.6542 7.6542 9.8524 9.8524 9.9158 9.9158 10.5991 10.5991 14.0681 14.0681 14.2175 14.2175 16.2985 16.2985 16.6140 16.6140 17.3313 17.3313 k = 0.0735 0.0735-0.0000 ( 1428 PWs) bands (ev): 5.0986 5.0986 7.5992 7.5992 7.6282 7.6282 9.8577 9.8577 9.9123 9.9123 10.5954 10.5954 14.0905 14.0905 14.2162 14.2162 16.4293 16.4293 16.7291 16.7291 17.3404 17.3404 k = 0.0662 0.0662-0.0000 ( 1430 PWs) bands (ev): 5.0596 5.0596 7.5815 7.5815 7.6046 7.6046 9.8624 9.8624 9.9084 9.9084 10.5923 10.5923 14.1115 14.1115 14.2150 14.2150 16.5566 16.5566 16.8377 16.8377 17.3509 17.3509 k = 0.0588 0.0588-0.0000 ( 1430 PWs) bands (ev): 5.0244 5.0244 7.5655 7.5655 7.5834 7.5834 9.8667 9.8667 9.9042 9.9042 10.5898 10.5898 14.1310 14.1310 14.2140 14.2140 16.6791 16.6791 16.9377 16.9377 17.3635 17.3635 k = 0.0515 0.0515-0.0000 ( 1434 PWs) bands (ev): 4.9933 4.9933 7.5511 7.5511 7.5647 7.5647 9.8704 9.8704 9.8999 9.8999 10.5879 10.5879 14.1487 14.1487 14.2130 14.2130 16.7954 16.7954 17.0262 17.0262 17.3792 17.3792 k = 0.0441 0.0441-0.0000 ( 1430 PWs) bands (ev): 4.9662 4.9662 7.5385 7.5385 7.5484 7.5484 9.8736 9.8736 9.8958 9.8958 10.5864 10.5864 14.1644 14.1644 14.2123 14.2123 16.9036 16.9036 17.1006 17.1006 17.3994 17.3994 k = 0.0368 0.0368-0.0000 ( 1430 PWs) bands (ev): 4.9431 4.9431 7.5278 7.5278 7.5346 7.5346 9.8762 9.8762 9.8920 9.8920 10.5852 10.5852 14.1781 14.1781 14.2116 14.2116 17.0017 17.0017 17.1584 17.1584 17.4250 17.4250 k = 0.0294 0.0294-0.0000 ( 1430 PWs) bands (ev): 4.9242 4.9242 7.5190 7.5190 7.5233 7.5233 9.8784 9.8784 9.8887 9.8887 10.5844 10.5844 14.1894 14.1894 14.2111 14.2111 17.0873 17.0873 17.1995 17.1995 17.4546 17.4546 k = 0.0221 0.0221-0.0000 ( 1419 PWs) bands (ev): 4.9095 4.9095 7.5121 7.5121 7.5145 7.5145 9.8801 9.8801 9.8859 9.8859 10.5838 10.5838 14.1984 14.1984 14.2106 14.2106 17.1577 17.1577 17.2264 17.2264 17.4844 17.4844 k = 0.0147 0.0147-0.0000 ( 1419 PWs) bands (ev): 4.8990 4.8990 7.5071 7.5071 7.5082 7.5082 9.8813 9.8813 9.8839 9.8839 10.5834 10.5834 14.2049 14.2049 14.2103 14.2103 17.2103 17.2103 17.2427 17.2427 17.5096 17.5096 k = 0.0074 0.0074-0.0000 ( 1419 PWs) bands (ev): 4.8926 4.8926 7.5041 7.5041 7.5044 7.5044 9.8820 9.8820 9.8827 9.8827 10.5832 10.5832 14.2088 14.2088 14.2102 14.2102 17.2430 17.2430 17.2513 17.2513 17.5262 17.5262 k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): 4.8905 4.8905 7.5031 7.5031 7.5031 7.5031 9.8823 9.8823 9.8823 9.8823 10.5831 10.5831 14.2101 14.2101 14.2101 14.2101 17.2541 17.2541 17.2541 17.2541 17.5320 17.5320 k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): 4.8905 4.8905 7.5031 7.5031 7.5031 7.5031 9.8823 9.8823 9.8823 9.8823 10.5831 10.5831 14.2101 14.2101 14.2101 14.2101 17.2541 17.2541 17.2541 17.2541 17.5320 17.5320 k = 0.0060 0.0060 0.0060 ( 1419 PWs) bands (ev): 4.8927 4.8927 7.5042 7.5042 7.5043 7.5043 9.8820 9.8820 9.8827 9.8827 10.5832 10.5832 14.2093 14.2093 14.2096 14.2096 17.2427 17.2427 17.2515 17.2515 17.5262 17.5262 k = 0.0120 0.0120 0.0120 ( 1419 PWs) bands (ev): 4.8990 4.8990 7.5076 7.5076 7.5078 7.5078 9.8812 9.8812 9.8840 9.8840 10.5834 10.5834 14.2071 14.2071 14.2082 14.2082 17.2087 17.2087 17.2440 17.2440 17.5094 17.5094 k = 0.0181 0.0181 0.0181 ( 1419 PWs) bands (ev): 4.9096 4.9096 7.5131 7.5131 7.5136 7.5136 9.8799 9.8799 9.8862 9.8862 10.5838 10.5838 14.2033 14.2033 14.2057 14.2057 17.1523 17.1523 17.2315 17.2315 17.4833 17.4833 k = 0.0241 0.0241 0.0241 ( 1428 PWs) bands (ev): 4.9245 4.9245 7.5208 7.5208 7.5217 7.5217 9.8780 9.8780 9.8890 9.8890 10.5844 10.5844 14.1981 14.1981 14.2024 14.2024 17.0749 17.0749 17.2142 17.2142 17.4497 17.4497 k = 0.0301 0.0301 0.0301 ( 1428 PWs) bands (ev): 4.9435 4.9435 7.5307 7.5307 7.5321 7.5321 9.8756 9.8756 9.8924 9.8924 10.5853 10.5853 14.1915 14.1915 14.1983 14.1983 16.9786 16.9786 17.1922 17.1922 17.4098 17.4098 k = 0.0361 0.0361 0.0361 ( 1428 PWs) bands (ev): 4.9667 4.9667 7.5427 7.5427 7.5448 7.5448 9.8726 9.8726 9.8962 9.8962 10.5865 10.5865 14.1837 14.1837 14.1934 14.1934 16.8663 16.8663 17.1656 17.1656 17.3645 17.3645 k = 0.0422 0.0422 0.0422 ( 1431 PWs) bands (ev): 4.9939 4.9939 7.5569 7.5569 7.5597 7.5597 9.8691 9.8691 9.9002 9.9002 10.5882 10.5882 14.1748 14.1748 14.1879 14.1879 16.7408 16.7408 17.1348 17.1348 17.3142 17.3142 k = 0.0482 0.0482 0.0482 ( 1431 PWs) bands (ev): 5.0253 5.0253 7.5731 7.5731 7.5768 7.5768 9.8650 9.8650 9.9042 9.9042 10.5903 10.5903 14.1649 14.1649 14.1819 14.1819 16.6051 16.6051 17.0998 17.0998 17.2593 17.2593 k = 0.0542 0.0542 0.0542 ( 1431 PWs) bands (ev): 5.0606 5.0606 7.5914 7.5914 7.5961 7.5961 9.8603 9.8603 9.9077 9.9077 10.5930 10.5930 14.1541 14.1541 14.1755 14.1755 16.4616 16.4616 17.0611 17.0611 17.2003 17.2003 k = 0.0602 0.0602 0.0602 ( 1431 PWs) bands (ev): 5.0999 5.0999 7.6117 7.6117 7.6175 7.6175 9.8551 9.8551 9.9107 9.9107 10.5963 10.5963 14.1426 14.1426 14.1688 14.1688 16.3127 16.3127 17.0187 17.0187 17.1376 17.1376 k = 0.0663 0.0663 0.0663 ( 1430 PWs) bands (ev): 5.1431 5.1431 7.6338 7.6338 7.6410 7.6410 9.8493 9.8493 9.9128 9.9128 10.6001 10.6001 14.1307 14.1307 14.1620 14.1620 16.1604 16.1604 16.9730 16.9730 17.0715 17.0715 k = 0.0723 0.0723 0.0723 ( 1433 PWs) bands (ev): 5.1900 5.1900 7.6579 7.6579 7.6665 7.6665 9.8428 9.8428 9.9137 9.9137 10.6046 10.6046 14.1185 14.1185 14.1553 14.1553 16.0065 16.0065 16.9243 16.9243 17.0024 17.0024 k = 0.0783 0.0783 0.0783 ( 1433 PWs) bands (ev): 5.2407 5.2407 7.6837 7.6837 7.6940 7.6940 9.8358 9.8358 9.9132 9.9132 10.6095 10.6095 14.1061 14.1061 14.1487 14.1487 15.8527 15.8527 16.8728 16.8728 16.9308 16.9308 k = 0.0843 0.0843 0.0843 ( 1439 PWs) bands (ev): 5.2949 5.2949 7.7113 7.7113 7.7234 7.7234 9.8282 9.8282 9.9110 9.9110 10.6148 10.6148 14.0939 14.0939 14.1424 14.1424 15.7005 15.7005 16.8188 16.8188 16.8571 16.8571 k = 0.0904 0.0904 0.0904 ( 1439 PWs) bands (ev): 5.3527 5.3527 7.7405 7.7405 7.7546 7.7546 9.8200 9.8200 9.9069 9.9069 10.6200 10.6200 14.0819 14.0819 14.1367 14.1367 15.5514 15.5514 16.7625 16.7625 16.7815 16.7815 k = 0.0964 0.0964 0.0964 ( 1439 PWs) bands (ev): 5.4139 5.4139 7.7712 7.7712 7.7875 7.7875 9.8113 9.8113 9.9008 9.9008 10.6248 10.6248 14.0704 14.0704 14.1315 14.1315 15.4069 15.4069 16.7042 16.7042 16.7045 16.7045 k = 0.1024 0.1024 0.1024 ( 1439 PWs) bands (ev): 5.4785 5.4785 7.8034 7.8034 7.8222 7.8222 9.8020 9.8020 9.8927 9.8927 10.6288 10.6288 14.0596 14.0596 14.1270 14.1270 15.2681 15.2681 16.6263 16.6263 16.6441 16.6441 k = 0.1084 0.1084 0.1084 ( 1445 PWs) bands (ev): 5.5462 5.5462 7.8370 7.8370 7.8583 7.8583 9.7922 9.7922 9.8824 9.8824 10.6313 10.6313 14.0497 14.0497 14.1234 14.1234 15.1366 15.1366 16.5472 16.5472 16.5824 16.5824 k = 0.1145 0.1145 0.1145 ( 1445 PWs) bands (ev): 5.6170 5.6170 7.8717 7.8717 7.8959 7.8959 9.7818 9.7818 9.8700 9.8700 10.6318 10.6318 14.0409 14.0409 14.1207 14.1207 15.0135 15.0135 16.4674 16.4674 16.5195 16.5195 k = 0.1205 0.1205 0.1205 ( 1445 PWs) bands (ev): 5.6908 5.6908 7.9076 7.9076 7.9349 7.9349 9.7710 9.7710 9.8556 9.8556 10.6294 10.6294 14.0333 14.0333 14.1190 14.1190 14.9002 14.9002 16.3874 16.3874 16.4554 16.4554 k = 0.1265 0.1265 0.1265 ( 1457 PWs) bands (ev): 5.7674 5.7674 7.9445 7.9445 7.9751 7.9751 9.7598 9.7598 9.8392 9.8392 10.6235 10.6235 14.0270 14.0270 14.1183 14.1183 14.7979 14.7979 16.3072 16.3072 16.3904 16.3904 k = 0.1325 0.1325 0.1325 ( 1457 PWs) bands (ev): 5.8467 5.8467 7.9822 7.9822 8.0164 8.0164 9.7482 9.7482 9.8210 9.8210 10.6133 10.6133 14.0223 14.0223 14.1186 14.1186 14.7077 14.7077 16.2273 16.2273 16.3247 16.3247 k = 0.1386 0.1386 0.1386 ( 1457 PWs) bands (ev): 5.9287 5.9287 8.0207 8.0207 8.0586 8.0586 9.7364 9.7364 9.8011 9.8011 10.5981 10.5981 14.0193 14.0193 14.1199 14.1199 14.6307 14.6307 16.1478 16.1478 16.2585 16.2585 k = 0.1446 0.1446 0.1446 ( 1457 PWs) bands (ev): 6.0130 6.0130 8.0597 8.0597 8.1015 8.1015 9.7244 9.7244 9.7796 9.7796 10.5775 10.5775 14.0180 14.0180 14.1220 14.1220 14.5677 14.5677 16.0691 16.0691 16.1920 16.1920 k = 0.1506 0.1506 0.1506 ( 1457 PWs) bands (ev): 6.0997 6.0997 8.0991 8.0991 8.1451 8.1451 9.7122 9.7122 9.7568 9.7568 10.5510 10.5510 14.0185 14.0185 14.1250 14.1250 14.5195 14.5195 15.9915 15.9915 16.1254 16.1254 k = 0.1566 0.1566 0.1566 ( 1460 PWs) bands (ev): 6.1886 6.1886 8.1387 8.1387 8.1890 8.1890 9.7001 9.7001 9.7328 9.7328 10.5184 10.5184 14.0208 14.0208 14.1285 14.1285 14.4865 14.4865 15.9152 15.9152 16.0589 16.0589 k = 0.1627 0.1627 0.1627 ( 1466 PWs) bands (ev): 6.2796 6.2796 8.1783 8.1783 8.2331 8.2331 9.6881 9.6881 9.7078 9.7078 10.4798 10.4798 14.0250 14.0250 14.1324 14.1324 14.4690 14.4690 15.8407 15.8407 15.9928 15.9928 k = 0.1687 0.1687 0.1687 ( 1466 PWs) bands (ev): 6.3724 6.3724 8.2178 8.2178 8.2771 8.2771 9.6764 9.6764 9.6821 9.6821 10.4354 10.4354 14.0310 14.0310 14.1363 14.1363 14.4668 14.4668 15.7685 15.7685 15.9274 15.9274 k = 0.1747 0.1747 0.1747 ( 1460 PWs) bands (ev): 6.4671 6.4671 8.2570 8.2570 8.3207 8.3207 9.6559 9.6559 9.6651 9.6651 10.3857 10.3857 14.0387 14.0387 14.1401 14.1401 14.4796 14.4796 15.6990 15.6990 15.8628 15.8628 k = 0.1807 0.1807 0.1807 ( 1460 PWs) bands (ev): 6.5633 6.5633 8.2956 8.2956 8.3635 8.3635 9.6295 9.6295 9.6545 9.6545 10.3314 10.3314 14.0479 14.0479 14.1433 14.1433 14.5069 14.5069 15.6329 15.6329 15.7994 15.7994 k = 0.1867 0.1867 0.1867 ( 1457 PWs) bands (ev): 6.6611 6.6611 8.3333 8.3333 8.4051 8.4051 9.6033 9.6033 9.6447 9.6447 10.2732 10.2732 14.0584 14.0584 14.1455 14.1455 14.5479 14.5479 15.5707 15.5707 15.7376 15.7376 k = 0.1928 0.1928 0.1928 ( 1463 PWs) bands (ev): 6.7602 6.7602 8.3701 8.3701 8.4451 8.4451 9.5776 9.5776 9.6359 9.6359 10.2120 10.2120 14.0699 14.0699 14.1459 14.1459 14.6018 14.6018 15.5134 15.5134 15.6778 15.6778 k = 0.1988 0.1988 0.1988 ( 1475 PWs) bands (ev): 6.8606 6.8606 8.4055 8.4055 8.4829 8.4829 9.5529 9.5529 9.6282 9.6282 10.1488 10.1488 14.0819 14.0819 14.1439 14.1439 14.6679 14.6679 15.4619 15.4619 15.6205 15.6205 k = 0.2048 0.2048 0.2048 ( 1469 PWs) bands (ev): 6.9620 6.9620 8.4395 8.4395 8.5179 8.5179 9.5297 9.5297 9.6221 9.6221 10.0846 10.0846 14.0941 14.0941 14.1384 14.1384 14.7451 14.7451 15.4170 15.4170 15.5663 15.5663 k = 0.2108 0.2108 0.2108 ( 1463 PWs) bands (ev): 7.0644 7.0644 8.4717 8.4717 8.5494 8.5494 9.5087 9.5087 9.6177 9.6177 10.0202 10.0202 14.1056 14.1056 14.1287 14.1287 14.8326 14.8326 15.3800 15.3800 15.5160 15.5160 k = 0.2169 0.2169 0.2169 ( 1457 PWs) bands (ev): 7.1676 7.1676 8.5020 8.5020 8.5766 8.5766 9.4905 9.4905 9.6151 9.6151 9.9566 9.9566 14.1139 14.1139 14.1156 14.1156 14.9291 14.9291 15.3520 15.3520 15.4703 15.4703 k = 0.2229 0.2229 0.2229 ( 1457 PWs) bands (ev): 7.2714 7.2714 8.5301 8.5301 8.5986 8.5986 9.4759 9.4759 9.6147 9.6147 9.8946 9.8946 14.0933 14.0933 14.1234 14.1234 15.0330 15.0330 15.3348 15.3348 15.4303 15.4303 k = 0.2289 0.2289 0.2289 ( 1457 PWs) bands (ev): 7.3758 7.3758 8.5558 8.5558 8.6149 8.6149 9.4656 9.4656 9.6165 9.6165 9.8350 9.8350 14.0664 14.0664 14.1278 14.1278 15.1401 15.1401 15.3320 15.3320 15.3968 15.3968 k = 0.2349 0.2349 0.2349 ( 1463 PWs) bands (ev): 7.4804 7.4804 8.5789 8.5789 8.6247 8.6247 9.4600 9.4600 9.6208 9.6208 9.7784 9.7784 14.0332 14.0332 14.1278 14.1278 15.2348 15.2348 15.3589 15.3589 15.3710 15.3710 k = 0.2410 0.2410 0.2410 ( 1463 PWs) bands (ev): 7.5853 7.5853 8.5995 8.5995 8.6279 8.6279 9.4592 9.4592 9.6277 9.6277 9.7257 9.7257 13.9939 13.9939 14.1223 14.1223 15.2862 15.2862 15.3538 15.3538 15.4455 15.4455 k = 0.2470 0.2470 0.2470 ( 1457 PWs) bands (ev): 7.6901 7.6901 8.6175 8.6175 8.6246 8.6246 9.4625 9.4625 9.6372 9.6372 9.6779 9.6779 13.9487 13.9487 14.1107 14.1107 15.3151 15.3151 15.3460 15.3460 15.5699 15.5699 k = 0.2530 0.2530 0.2530 ( 1457 PWs) bands (ev): 7.7947 7.7947 8.6155 8.6155 8.6328 8.6328 9.4680 9.4680 9.6369 9.6369 9.6494 9.6494 13.8983 13.8983 14.0922 14.0922 15.3444 15.3444 15.3481 15.3481 15.7081 15.7081 k = 0.2590 0.2590 0.2590 ( 1457 PWs) bands (ev): 7.8986 7.8986 8.6016 8.6016 8.6455 8.6455 9.4714 9.4714 9.6067 9.6067 9.6642 9.6642 13.8434 13.8434 14.0667 14.0667 15.3602 15.3602 15.3788 15.3788 15.8541 15.8541 k = 0.2651 0.2651 0.2651 ( 1457 PWs) bands (ev): 8.0014 8.0014 8.5844 8.5844 8.6558 8.6558 9.4654 9.4654 9.5934 9.5934 9.6815 9.6815 13.7846 13.7846 14.0344 14.0344 15.3821 15.3821 15.4192 15.4192 16.0060 16.0060 k = 0.2711 0.2711 0.2711 ( 1454 PWs) bands (ev): 8.1021 8.1021 8.5657 8.5657 8.6638 8.6638 9.4474 9.4474 9.5992 9.5992 9.7011 9.7011 13.7226 13.7226 13.9956 13.9956 15.4133 15.4133 15.4652 15.4652 16.1627 16.1627 k = 0.2771 0.2771 0.2771 ( 1454 PWs) bands (ev): 8.1986 8.1986 8.5486 8.5486 8.6698 8.6698 9.4225 9.4225 9.6181 9.6181 9.7230 9.7230 13.6580 13.6580 13.9510 13.9510 15.4531 15.4531 15.5166 15.5166 16.3237 16.3237 k = 0.2831 0.2831 0.2831 ( 1460 PWs) bands (ev): 8.2858 8.2858 8.5393 8.5393 8.6739 8.6739 9.3956 9.3956 9.6442 9.6442 9.7468 9.7468 13.5912 13.5912 13.9012 13.9012 15.5007 15.5007 15.5727 15.5727 16.4882 16.4882 k = 0.2892 0.2892 0.2892 ( 1457 PWs) bands (ev): 8.3501 8.3501 8.5519 8.5519 8.6765 8.6765 9.3693 9.3693 9.6743 9.6743 9.7725 9.7725 13.5227 13.5227 13.8469 13.8469 15.5552 15.5552 15.6333 15.6333 16.6559 16.6559 k = 0.2952 0.2952 0.2952 ( 1466 PWs) bands (ev): 8.3759 8.3759 8.6029 8.6029 8.6777 8.6777 9.3445 9.3445 9.7069 9.7069 9.7998 9.7998 13.4529 13.4529 13.7888 13.7888 15.6158 15.6158 15.6979 15.6979 16.8261 16.8261 k = 0.3012 0.3012 0.3012 ( 1469 PWs) bands (ev): 8.3737 8.3737 8.6778 8.6778 8.6821 8.6821 9.3215 9.3215 9.7409 9.7409 9.8286 9.8286 13.3821 13.3821 13.7274 13.7274 15.6819 15.6819 15.7660 15.7660 16.9984 16.9984 k = 0.3072 0.3072 0.3072 ( 1463 PWs) bands (ev): 8.3609 8.3609 8.6770 8.6770 8.7727 8.7727 9.3006 9.3006 9.7759 9.7759 9.8587 9.8587 13.3107 13.3107 13.6634 13.6634 15.7526 15.7526 15.8374 15.8374 17.1723 17.1723 k = 0.3133 0.3133 0.3133 ( 1463 PWs) bands (ev): 8.3453 8.3453 8.6754 8.6754 8.8670 8.8670 9.2818 9.2818 9.8113 9.8113 9.8898 9.8898 13.2388 13.2388 13.5971 13.5971 15.8275 15.8275 15.9116 15.9116 17.3471 17.3471 k = 0.3193 0.3193 0.3193 ( 1463 PWs) bands (ev): 8.3299 8.3299 8.6734 8.6734 8.9622 8.9622 9.2650 9.2650 9.8470 9.8470 9.9220 9.9220 13.1667 13.1667 13.5289 13.5289 15.9059 15.9059 15.9884 15.9884 17.5221 17.5221 k = 0.3253 0.3253 0.3253 ( 1463 PWs) bands (ev): 8.3161 8.3161 8.6710 8.6710 9.0572 9.0572 9.2503 9.2503 9.8827 9.8827 9.9550 9.9550 13.0946 13.0946 13.4591 13.4591 15.9875 15.9875 16.0674 16.0674 17.6963 17.6963 k = 0.3313 0.3313 0.3313 ( 1463 PWs) bands (ev): 8.3044 8.3044 8.6684 8.6684 9.1510 9.1510 9.2377 9.2377 9.9183 9.9183 9.9889 9.9889 13.0227 13.0227 13.3880 13.3880 16.0716 16.0716 16.1485 16.1485 17.8682 17.8682 k = 0.3373 0.3373 0.3373 ( 1463 PWs) bands (ev): 8.2955 8.2955 8.6656 8.6656 9.2241 9.2241 9.2463 9.2463 9.9536 9.9536 10.0234 10.0234 12.9512 12.9512 13.3159 13.3159 16.1578 16.1578 16.2312 16.2312 18.0353 18.0353 k = 0.3434 0.3434 0.3434 ( 1463 PWs) bands (ev): 8.2894 8.2894 8.6629 8.6629 9.2168 9.2168 9.3354 9.3354 9.9887 9.9887 10.0586 10.0586 12.8801 12.8801 13.2430 13.2430 16.2458 16.2458 16.3152 16.3152 18.1931 18.1931 k = 0.3494 0.3494 0.3494 ( 1463 PWs) bands (ev): 8.2862 8.2862 8.6602 8.6602 9.2097 9.2097 9.4241 9.4241 10.0236 10.0236 10.0944 10.0944 12.8098 12.8098 13.1694 13.1694 16.3352 16.3352 16.4004 16.4004 18.3327 18.3327 k = 0.3554 0.3554 0.3554 ( 1463 PWs) bands (ev): 8.2861 8.2861 8.6577 8.6577 9.2042 9.2042 9.5105 9.5105 10.0584 10.0584 10.1308 10.1308 12.7402 12.7402 13.0954 13.0954 16.4255 16.4255 16.4863 16.4863 18.4357 18.4357 k = 0.3614 0.3614 0.3614 ( 1460 PWs) bands (ev): 8.2890 8.2890 8.6553 8.6553 9.2003 9.2003 9.5941 9.5941 10.0931 10.0931 10.1677 10.1677 12.6716 12.6716 13.0210 13.0210 16.5164 16.5164 16.5728 16.5728 18.4729 18.4729 k = 0.3675 0.3675 0.3675 ( 1460 PWs) bands (ev): 8.2949 8.2949 8.6532 8.6532 9.1980 9.1980 9.6744 9.6744 10.1282 10.1282 10.2052 10.2052 12.6041 12.6041 12.9464 12.9464 16.6076 16.6076 16.6594 16.6594 18.4290 18.4290 k = 0.3735 0.3735 0.3735 ( 1457 PWs) bands (ev): 8.3035 8.3035 8.6513 8.6513 9.1972 9.1972 9.7510 9.7510 10.1639 10.1639 10.2432 10.2432 12.5378 12.5378 12.8718 12.8718 16.6986 16.6986 16.7460 16.7460 18.3244 18.3244 k = 0.3795 0.3795 0.3795 ( 1457 PWs) bands (ev): 8.3149 8.3149 8.6497 8.6497 9.1979 9.1979 9.8232 9.8232 10.2007 10.2007 10.2818 10.2818 12.4728 12.4728 12.7973 12.7973 16.7891 16.7891 16.8321 16.8321 18.1871 18.1871 k = 0.3855 0.3855 0.3855 ( 1460 PWs) bands (ev): 8.3287 8.3287 8.6484 8.6484 9.1999 9.1999 9.8903 9.8903 10.2392 10.2392 10.3209 10.3209 12.4094 12.4094 12.7230 12.7230 16.8788 16.8788 16.9174 16.9174 18.0340 18.0340 k = 0.3916 0.3916 0.3916 ( 1460 PWs) bands (ev): 8.3448 8.3448 8.6474 8.6474 9.2032 9.2032 9.9514 9.9514 10.2801 10.2801 10.3606 10.3606 12.3475 12.3475 12.6490 12.6490 16.9672 16.9672 17.0016 17.0016 17.8737 17.8737 k = 0.3976 0.3976 0.3976 ( 1460 PWs) bands (ev): 8.3628 8.3628 8.6466 8.6466 9.2076 9.2076 10.0061 10.0061 10.3237 10.3237 10.4008 10.4008 12.2874 12.2874 12.5755 12.5755 17.0541 17.0541 17.0842 17.0842 17.7109 17.7109 k = 0.4036 0.4036 0.4036 ( 1460 PWs) bands (ev): 8.3826 8.3826 8.6461 8.6461 9.2131 9.2131 10.0538 10.0538 10.3703 10.3703 10.4415 10.4415 12.2291 12.2291 12.5026 12.5026 17.1389 17.1389 17.1648 17.1648 17.5488 17.5488 k = 0.4096 0.4096 0.4096 ( 1460 PWs) bands (ev): 8.4038 8.4038 8.6458 8.6458 9.2196 9.2196 10.0948 10.0948 10.4198 10.4198 10.4827 10.4827 12.1727 12.1727 12.4304 12.4304 17.2214 17.2214 17.2414 17.2414 17.3907 17.3907 k = 0.4157 0.4157 0.4157 ( 1472 PWs) bands (ev): 8.4261 8.4261 8.6457 8.6457 9.2269 9.2269 10.1296 10.1296 10.4715 10.4715 10.5244 10.5244 12.1184 12.1184 12.3591 12.3591 17.2247 17.2247 17.3010 17.3010 17.3273 17.3273 k = 0.4217 0.4217 0.4217 ( 1466 PWs) bands (ev): 8.4491 8.4491 8.6458 8.6458 9.2348 9.2348 10.1589 10.1589 10.5246 10.5246 10.5666 10.5666 12.0663 12.0663 12.2888 12.2888 17.0771 17.0771 17.3776 17.3776 17.3968 17.3968 k = 0.4277 0.4277 0.4277 ( 1466 PWs) bands (ev): 8.4725 8.4725 8.6461 8.6461 9.2434 9.2434 10.1834 10.1834 10.5781 10.5781 10.6091 10.6091 12.0163 12.0163 12.2198 12.2198 16.9326 16.9326 17.4506 17.4506 17.4663 17.4663 k = 0.4337 0.4337 0.4337 ( 1466 PWs) bands (ev): 8.4958 8.4958 8.6464 8.6464 9.2523 9.2523 10.2038 10.2038 10.6314 10.6314 10.6519 10.6519 11.9686 11.9686 12.1522 12.1522 16.7949 16.7949 17.5196 17.5196 17.5326 17.5326 k = 0.4398 0.4398 0.4398 ( 1466 PWs) bands (ev): 8.5187 8.5187 8.6469 8.6469 9.2614 9.2614 10.2208 10.2208 10.6836 10.6836 10.6948 10.6948 11.9234 11.9234 12.0863 12.0863 16.6653 16.6653 17.5843 17.5843 17.5948 17.5948 k = 0.4458 0.4458 0.4458 ( 1454 PWs) bands (ev): 8.5408 8.5408 8.6475 8.6475 9.2706 9.2706 10.2349 10.2349 10.7343 10.7343 10.7376 10.7376 11.8806 11.8806 12.0223 12.0223 16.5448 16.5448 17.6443 17.6443 17.6527 17.6527 k = 0.4518 0.4518 0.4518 ( 1454 PWs) bands (ev): 8.5618 8.5618 8.6480 8.6480 9.2796 9.2796 10.2463 10.2463 10.7800 10.7800 10.7828 10.7828 11.8404 11.8404 11.9608 11.9608 16.4343 16.4343 17.6992 17.6992 17.7057 17.7057 k = 0.4578 0.4578 0.4578 ( 1460 PWs) bands (ev): 8.5812 8.5812 8.6486 8.6486 9.2882 9.2882 10.2555 10.2555 10.8216 10.8216 10.8286 10.8286 11.8030 11.8030 11.9021 11.9021 16.3345 16.3345 17.7486 17.7486 17.7535 17.7535 k = 0.4639 0.4639 0.4639 ( 1466 PWs) bands (ev): 8.5987 8.5987 8.6492 8.6492 9.2963 9.2963 10.2628 10.2628 10.8618 10.8618 10.8710 10.8710 11.7687 11.7687 11.8469 11.8469 16.2463 16.2463 17.7922 17.7922 17.7958 17.7958 k = 0.4699 0.4699 0.4699 ( 1472 PWs) bands (ev): 8.6141 8.6141 8.6497 8.6497 9.3035 9.3035 10.2684 10.2684 10.8998 10.8998 10.9093 10.9093 11.7378 11.7378 11.7961 11.7961 16.1703 16.1703 17.8297 17.8297 17.8321 17.8321 k = 0.4759 0.4759 0.4759 ( 1472 PWs) bands (ev): 8.6271 8.6271 8.6501 8.6501 9.3098 9.3098 10.2726 10.2726 10.9345 10.9345 10.9427 10.9427 11.7110 11.7110 11.7509 11.7509 16.1073 16.1073 17.8607 17.8607 17.8623 17.8623 k = 0.4819 0.4819 0.4819 ( 1472 PWs) bands (ev): 8.6374 8.6374 8.6505 8.6505 9.3149 9.3149 10.2756 10.2756 10.9645 10.9645 10.9703 10.9703 11.6889 11.6889 11.7127 11.7127 16.0576 16.0576 17.8852 17.8852 17.8860 17.8860 k = 0.4880 0.4880 0.4880 ( 1472 PWs) bands (ev): 8.6449 8.6449 8.6508 8.6508 9.3187 9.3187 10.2776 10.2776 10.9879 10.9879 10.9910 10.9910 11.6723 11.6723 11.6834 11.6834 16.0218 16.0218 17.9028 17.9028 17.9031 17.9031 k = 0.4940 0.4940 0.4940 ( 1472 PWs) bands (ev): 8.6495 8.6495 8.6510 8.6510 9.3210 9.3210 10.2788 10.2788 11.0030 11.0030 11.0038 11.0038 11.6619 11.6619 11.6648 11.6648 16.0002 16.0002 17.9134 17.9134 17.9135 17.9135 k = 0.5000 0.5000 0.5000 ( 1472 PWs) bands (ev): 8.6510 8.6510 8.6510 8.6510 9.3218 9.3218 10.2791 10.2791 11.0082 11.0082 11.0082 11.0082 11.6584 11.6584 11.6584 11.6584 15.9930 15.9930 17.9169 17.9169 17.9169 17.9169 k = 0.5000 0.5000 0.5000 ( 1472 PWs) bands (ev): 8.6510 8.6510 8.6510 8.6510 9.3218 9.3218 10.2791 10.2791 11.0082 11.0082 11.0082 11.0082 11.6584 11.6584 11.6584 11.6584 15.9930 15.9930 17.9169 17.9169 17.9169 17.9169 k = 0.4926 0.5000 0.4926 ( 1472 PWs) bands (ev): 8.6496 8.6496 8.6509 8.6509 9.3210 9.3210 10.2788 10.2788 10.9999 10.9999 11.0071 11.0071 11.6605 11.6605 11.6661 11.6661 16.0002 16.0002 17.9118 17.9118 17.9151 17.9151 k = 0.4853 0.5000 0.4853 ( 1472 PWs) bands (ev): 8.6454 8.6454 8.6504 8.6504 9.3187 9.3187 10.2775 10.2775 10.9758 10.9758 11.0040 11.0040 11.6667 11.6667 11.6882 11.6882 16.0216 16.0216 17.8965 17.8965 17.9096 17.9096 k = 0.4779 0.5000 0.4779 ( 1472 PWs) bands (ev): 8.6383 8.6383 8.6497 8.6497 9.3149 9.3149 10.2750 10.2750 10.9387 10.9387 10.9998 10.9998 11.6764 11.6764 11.7222 11.7222 16.0572 16.0572 17.8713 17.8713 17.9005 17.9005 k = 0.4706 0.5000 0.4706 ( 1472 PWs) bands (ev): 8.6287 8.6287 8.6486 8.6486 9.3098 9.3098 10.2707 10.2707 10.8915 10.8915 10.9956 10.9956 11.6889 11.6889 11.7653 11.7653 16.1065 16.1065 17.8364 17.8364 17.8879 17.8879 k = 0.4632 0.5000 0.4632 ( 1472 PWs) bands (ev): 8.6165 8.6165 8.6473 8.6473 9.3034 9.3034 10.2640 10.2640 10.8368 10.8368 10.9928 10.9928 11.7034 11.7034 11.8150 11.8150 16.1693 16.1693 17.7925 17.7925 17.8716 17.8716 k = 0.4559 0.5000 0.4559 ( 1472 PWs) bands (ev): 8.6020 8.6020 8.6457 8.6457 9.2959 9.2959 10.2543 10.2543 10.7767 10.7767 10.9927 10.9927 11.7191 11.7191 11.8696 11.8696 16.2448 16.2448 17.7401 17.7401 17.8519 17.8519 k = 0.4485 0.5000 0.4485 ( 1460 PWs) bands (ev): 8.5854 8.5854 8.6438 8.6438 9.2874 9.2874 10.2411 10.2411 10.7127 10.7127 10.9962 10.9962 11.7353 11.7353 11.9276 11.9276 16.3328 16.3328 17.6797 17.6797 17.8289 17.8289 k = 0.4412 0.5000 0.4412 ( 1456 PWs) bands (ev): 8.5669 8.5669 8.6416 8.6416 9.2780 9.2780 10.2240 10.2240 10.6460 10.6460 11.0041 11.0041 11.7516 11.7516 11.9882 11.9882 16.4324 16.4324 17.6121 17.6121 17.8025 17.8025 k = 0.4338 0.5000 0.4338 ( 1452 PWs) bands (ev): 8.5467 8.5467 8.6392 8.6392 9.2678 9.2678 10.2031 10.2031 10.5777 10.5777 11.0166 11.0166 11.7675 11.7675 12.0507 12.0507 16.5431 16.5431 17.5379 17.5379 17.7730 17.7730 k = 0.4265 0.5000 0.4265 ( 1456 PWs) bands (ev): 8.5252 8.5252 8.6365 8.6365 9.2568 9.2568 10.1786 10.1786 10.5086 10.5086 11.0336 11.0336 11.7828 11.7828 12.1146 12.1146 16.6642 16.6642 17.4577 17.4577 17.7405 17.7405 k = 0.4191 0.5000 0.4191 ( 1460 PWs) bands (ev): 8.5025 8.5025 8.6336 8.6336 9.2450 9.2450 10.1508 10.1508 10.4393 10.4393 11.0548 11.0548 11.7973 11.7973 12.1794 12.1794 16.7950 16.7950 17.3722 17.3722 17.7053 17.7053 k = 0.4118 0.5000 0.4118 ( 1460 PWs) bands (ev): 8.4789 8.4789 8.6304 8.6304 9.2324 9.2324 10.1202 10.1202 10.3708 10.3708 11.0797 11.0797 11.8108 11.8108 12.2448 12.2448 16.9349 16.9349 17.2820 17.2820 17.6675 17.6675 k = 0.4044 0.5000 0.4044 ( 1460 PWs) bands (ev): 8.4547 8.4547 8.6270 8.6270 9.2190 9.2190 10.0871 10.0871 10.3035 10.3035 11.1077 11.1077 11.8234 11.8234 12.3106 12.3106 17.0822 17.0822 17.1886 17.1886 17.6274 17.6274 k = 0.3971 0.5000 0.3971 ( 1460 PWs) bands (ev): 8.4300 8.4300 8.6235 8.6235 9.2046 9.2046 10.0519 10.0519 10.2383 10.2383 11.1380 11.1380 11.8350 11.8350 12.3765 12.3765 17.0873 17.0873 17.2415 17.2415 17.5854 17.5854 k = 0.3897 0.5000 0.3897 ( 1460 PWs) bands (ev): 8.4052 8.4052 8.6197 8.6197 9.1893 9.1893 10.0148 10.0148 10.1760 10.1760 11.1702 11.1702 11.8456 11.8456 12.4423 12.4423 16.9863 16.9863 17.4034 17.4034 17.5429 17.5429 k = 0.3824 0.5000 0.3824 ( 1460 PWs) bands (ev): 8.3804 8.3804 8.6157 8.6157 9.1728 9.1728 9.9759 9.9759 10.1175 10.1175 11.2036 11.2036 11.8552 11.8552 12.5078 12.5078 16.8819 16.8819 17.4910 17.4910 17.5806 17.5806 k = 0.3750 0.5000 0.3750 ( 1472 PWs) bands (ev): 8.3557 8.3557 8.6116 8.6116 9.1552 9.1552 9.9350 9.9350 10.0635 10.0635 11.2376 11.2376 11.8639 11.8639 12.5728 12.5728 16.7749 16.7749 17.4473 17.4473 17.7551 17.7551 k = 0.3676 0.5000 0.3676 ( 1464 PWs) bands (ev): 8.3315 8.3315 8.6073 8.6073 9.1362 9.1362 9.8924 9.8924 10.0147 10.0147 11.2718 11.2718 11.8718 11.8718 12.6372 12.6372 16.6656 16.6656 17.4005 17.4005 17.9378 17.9378 k = 0.3603 0.5000 0.3603 ( 1464 PWs) bands (ev): 8.3077 8.3077 8.6029 8.6029 9.1158 9.1158 9.8486 9.8486 9.9711 9.9711 11.3055 11.3055 11.8788 11.8788 12.7007 12.7007 16.5544 16.5544 17.3531 17.3531 18.1264 18.1264 k = 0.3529 0.5000 0.3529 ( 1464 PWs) bands (ev): 8.2846 8.2846 8.5983 8.5983 9.0939 9.0939 9.8045 9.8045 9.9326 9.9326 11.3385 11.3385 11.8850 11.8850 12.7633 12.7633 16.4416 16.4416 17.3056 17.3056 18.3200 18.3200 k = 0.3456 0.5000 0.3456 ( 1462 PWs) bands (ev): 8.2622 8.2622 8.5935 8.5935 9.0705 9.0705 9.7612 9.7612 9.8984 9.8984 11.3701 11.3701 11.8905 11.8905 12.8248 12.8248 16.3274 16.3274 17.2585 17.2585 18.5182 18.5182 k = 0.3382 0.5000 0.3382 ( 1474 PWs) bands (ev): 8.2407 8.2407 8.5886 8.5886 9.0456 9.0456 9.7194 9.7194 9.8682 9.8682 11.4001 11.4001 11.8954 11.8954 12.8850 12.8850 16.2121 16.2121 17.2122 17.2122 18.7206 18.7206 k = 0.3309 0.5000 0.3309 ( 1478 PWs) bands (ev): 8.2200 8.2200 8.5835 8.5835 9.0195 9.0195 9.6800 9.6800 9.8414 9.8414 11.4280 11.4280 11.8998 11.8998 12.9439 12.9439 16.0958 16.0958 17.1669 17.1669 18.9265 18.9265 k = 0.3235 0.5000 0.3235 ( 1474 PWs) bands (ev): 8.2004 8.2004 8.5782 8.5782 8.9921 8.9921 9.6432 9.6432 9.8179 9.8179 11.4534 11.4534 11.9037 11.9037 13.0013 13.0013 15.9787 15.9787 17.1231 17.1231 19.1352 19.1352 k = 0.3162 0.5000 0.3162 ( 1468 PWs) bands (ev): 8.1818 8.1818 8.5726 8.5726 8.9640 8.9640 9.6092 9.6092 9.7976 9.7976 11.4760 11.4760 11.9074 11.9074 13.0571 13.0571 15.8610 15.8610 17.0810 17.0810 19.3430 19.3430 k = 0.3088 0.5000 0.3088 ( 1468 PWs) bands (ev): 8.1643 8.1643 8.5668 8.5668 8.9353 8.9353 9.5780 9.5780 9.7803 9.7803 11.4952 11.4952 11.9111 11.9111 13.1113 13.1113 15.7429 15.7429 17.0408 17.0408 19.4069 19.4069 k = 0.3015 0.5000 0.3015 ( 1464 PWs) bands (ev): 8.1477 8.1477 8.5607 8.5607 8.9067 8.9067 9.5497 9.5497 9.7662 9.7662 11.5106 11.5106 11.9148 11.9148 13.1636 13.1636 15.6245 15.6245 17.0028 17.0028 19.2560 19.2560 k = 0.2941 0.5000 0.2941 ( 1468 PWs) bands (ev): 8.1322 8.1322 8.5542 8.5542 8.8784 8.8784 9.5241 9.5241 9.7551 9.7551 11.5220 11.5220 11.9189 11.9189 13.2141 13.2141 15.5059 15.5059 16.9672 16.9672 19.0977 19.0977 k = 0.2868 0.5000 0.2868 ( 1468 PWs) bands (ev): 8.1177 8.1177 8.5472 8.5472 8.8509 8.8509 9.5012 9.5012 9.7471 9.7471 11.5290 11.5290 11.9236 11.9236 13.2626 13.2626 15.3873 15.3873 16.9340 16.9340 18.9374 18.9374 k = 0.2794 0.5000 0.2794 ( 1468 PWs) bands (ev): 8.1041 8.1041 8.5397 8.5397 8.8248 8.8248 9.4807 9.4807 9.7420 9.7420 11.5313 11.5313 11.9290 11.9290 13.3091 13.3091 15.2688 15.2688 16.9032 16.9032 18.7760 18.7760 k = 0.2721 0.5000 0.2721 ( 1468 PWs) bands (ev): 8.0913 8.0913 8.5317 8.5317 8.8005 8.8005 9.4627 9.4627 9.7399 9.7399 11.5287 11.5287 11.9353 11.9353 13.3536 13.3536 15.1505 15.1505 16.8750 16.8750 18.6137 18.6137 k = 0.2647 0.5000 0.2647 ( 1468 PWs) bands (ev): 8.0792 8.0792 8.5231 8.5231 8.7783 8.7783 9.4471 9.4471 9.7406 9.7406 11.5212 11.5212 11.9424 11.9424 13.3959 13.3959 15.0325 15.0325 16.8491 16.8491 18.4507 18.4507 k = 0.2574 0.5000 0.2574 ( 1472 PWs) bands (ev): 8.0677 8.0677 8.5141 8.5141 8.7584 8.7584 9.4338 9.4338 9.7442 9.7442 11.5089 11.5089 11.9504 11.9504 13.4360 13.4360 14.9150 14.9150 16.8256 16.8256 18.2870 18.2870 k = 0.2500 0.5000 0.2500 ( 1472 PWs) bands (ev): 8.0566 8.0566 8.5049 8.5049 8.7411 8.7411 9.4228 9.4228 9.7505 9.7505 11.4919 11.4919 11.9592 11.9592 13.4740 13.4740 14.7980 14.7980 16.8042 16.8042 18.1230 18.1230 k = 0.2426 0.5000 0.2426 ( 1472 PWs) bands (ev): 8.0457 8.0457 8.4957 8.4957 8.7263 8.7263 9.4141 9.4141 9.7595 9.7595 11.4704 11.4704 11.9685 11.9685 13.5097 13.5097 14.6816 14.6816 16.7846 16.7846 17.9587 17.9587 k = 0.2353 0.5000 0.2353 ( 1468 PWs) bands (ev): 8.0349 8.0349 8.4870 8.4870 8.7140 8.7140 9.4077 9.4077 9.7713 9.7713 11.4448 11.4448 11.9784 11.9784 13.5432 13.5432 14.5660 14.5660 16.7668 16.7668 17.7942 17.7942 k = 0.2279 0.5000 0.2279 ( 1468 PWs) bands (ev): 8.0240 8.0240 8.4792 8.4792 8.7040 8.7040 9.4036 9.4036 9.7856 9.7856 11.4152 11.4152 11.9886 11.9886 13.5745 13.5745 14.4513 14.4513 16.7502 16.7502 17.6297 17.6297 k = 0.2206 0.5000 0.2206 ( 1468 PWs) bands (ev): 8.0128 8.0128 8.4726 8.4726 8.6961 8.6961 9.4018 9.4018 9.8025 9.8025 11.3820 11.3820 11.9991 11.9991 13.6035 13.6035 14.3375 14.3375 16.7346 16.7346 17.4654 17.4654 k = 0.2132 0.5000 0.2132 ( 1472 PWs) bands (ev): 8.0011 8.0011 8.4677 8.4677 8.6900 8.6900 9.4023 9.4023 9.8219 9.8219 11.3455 11.3455 12.0098 12.0098 13.6303 13.6303 14.2249 14.2249 16.7196 16.7196 17.3014 17.3014 k = 0.2059 0.5000 0.2059 ( 1464 PWs) bands (ev): 7.9890 7.9890 8.4648 8.4648 8.6856 8.6856 9.4050 9.4050 9.8438 9.8438 11.3061 11.3061 12.0205 12.0205 13.6547 13.6547 14.1135 14.1135 16.7047 16.7047 17.1381 17.1381 k = 0.1985 0.5000 0.1985 ( 1472 PWs) bands (ev): 7.9762 7.9762 8.4641 8.4641 8.6828 8.6828 9.4100 9.4100 9.8682 9.8682 11.2639 11.2639 12.0312 12.0312 13.6767 13.6767 14.0037 14.0037 16.6892 16.6892 16.9760 16.9760 k = 0.1912 0.5000 0.1912 ( 1468 PWs) bands (ev): 7.9629 7.9629 8.4655 8.4655 8.6814 8.6814 9.4172 9.4172 9.8950 9.8950 11.2193 11.2193 12.0419 12.0419 13.6958 13.6958 13.8962 13.8962 16.6710 16.6710 16.8169 16.8169 k = 0.1838 0.5000 0.1838 ( 1468 PWs) bands (ev): 7.9490 7.9490 8.4692 8.4692 8.6815 8.6815 9.4265 9.4265 9.9242 9.9242 11.1725 11.1725 12.0525 12.0525 13.7081 13.7081 13.7948 13.7948 16.6233 16.6233 16.6875 16.6875 k = 0.1765 0.5000 0.1765 ( 1468 PWs) bands (ev): 7.9347 7.9347 8.4748 8.4748 8.6831 8.6831 9.4378 9.4378 9.9556 9.9556 11.1240 11.1240 12.0631 12.0631 13.6668 13.6668 13.7467 13.7467 16.4815 16.4815 16.6525 16.6525 k = 0.1691 0.5000 0.1691 ( 1458 PWs) bands (ev): 7.9200 7.9200 8.4822 8.4822 8.6863 8.6863 9.4511 9.4511 9.9893 9.9893 11.0739 11.0739 12.0735 12.0735 13.5696 13.5696 13.7543 13.7543 16.3248 16.3248 16.6325 16.6325 k = 0.1618 0.5000 0.1618 ( 1458 PWs) bands (ev): 7.9051 7.9051 8.4909 8.4909 8.6914 8.6914 9.4662 9.4662 10.0251 10.0251 11.0226 11.0226 12.0839 12.0839 13.4687 13.4687 13.7657 13.7657 16.1678 16.1678 16.6130 16.6130 k = 0.1544 0.5000 0.1544 ( 1458 PWs) bands (ev): 7.8902 7.8902 8.5005 8.5005 8.6986 8.6986 9.4829 9.4829 10.0628 10.0628 10.9705 10.9705 12.0942 12.0942 13.3688 13.3688 13.7762 13.7762 16.0121 16.0121 16.5927 16.5927 k = 0.1471 0.5000 0.1471 ( 1458 PWs) bands (ev): 7.8752 7.8752 8.5105 8.5105 8.7084 8.7084 9.5011 9.5011 10.1022 10.1022 10.9178 10.9178 12.1043 12.1043 13.2708 13.2708 13.7855 13.7855 15.8580 15.8581 16.5712 16.5712 k = 0.1397 0.5000 0.1397 ( 1458 PWs) bands (ev): 7.8604 7.8604 8.5202 8.5202 8.7211 8.7211 9.5205 9.5205 10.1431 10.1431 10.8652 10.8652 12.1144 12.1144 13.1748 13.1748 13.7934 13.7934 15.7061 15.7061 16.5486 16.5486 k = 0.1324 0.5000 0.1324 ( 1452 PWs) bands (ev): 7.8459 7.8459 8.5293 8.5293 8.7370 8.7370 9.5408 9.5408 10.1851 10.1851 10.8130 10.8130 12.1244 12.1244 13.0813 13.0813 13.7998 13.7998 15.5566 15.5566 16.5249 16.5249 k = 0.1250 0.5000 0.1250 ( 1460 PWs) bands (ev): 7.8318 7.8318 8.5375 8.5375 8.7562 8.7562 9.5619 9.5619 10.2274 10.2274 10.7622 10.7622 12.1342 12.1342 12.9904 12.9904 13.8050 13.8050 15.4098 15.4098 16.5003 16.5003 k = 0.1176 0.5000 0.1176 ( 1456 PWs) bands (ev): 7.8181 7.8181 8.5445 8.5445 8.7788 8.7788 9.5832 9.5832 10.2691 10.2691 10.7138 10.7138 12.1439 12.1439 12.9023 12.9023 13.8089 13.8089 15.2661 15.2661 16.4750 16.4750 k = 0.1103 0.5000 0.1103 ( 1456 PWs) bands (ev): 7.8050 7.8050 8.5504 8.5504 8.8046 8.8046 9.6045 9.6045 10.3083 10.3083 10.6698 10.6698 12.1535 12.1535 12.8175 12.8175 13.8115 13.8115 15.1260 15.1260 16.4492 16.4492 k = 0.1029 0.5000 0.1029 ( 1462 PWs) bands (ev): 7.7924 7.7924 8.5552 8.5552 8.8334 8.8334 9.6251 9.6251 10.3415 10.3415 10.6339 10.6339 12.1627 12.1627 12.7361 12.7361 13.8130 13.8130 14.9898 14.9898 16.4233 16.4233 k = 0.0956 0.5000 0.0956 ( 1462 PWs) bands (ev): 7.7805 7.7805 8.5590 8.5590 8.8650 8.8650 9.6446 9.6446 10.3629 10.3629 10.6120 10.6120 12.1717 12.1717 12.6586 12.6586 13.8133 13.8133 14.8582 14.8582 16.3975 16.3975 k = 0.0882 0.5000 0.0882 ( 1456 PWs) bands (ev): 7.7694 7.7694 8.5622 8.5622 8.8989 8.8989 9.6622 9.6622 10.3662 10.3662 10.6105 10.6105 12.1799 12.1799 12.5856 12.5856 13.8124 13.8124 14.7316 14.7316 16.3722 16.3722 k = 0.0809 0.5000 0.0809 ( 1456 PWs) bands (ev): 7.7590 7.7590 8.5647 8.5647 8.9349 8.9349 9.6772 9.6772 10.3520 10.3520 10.6292 10.6292 12.1870 12.1870 12.5179 12.5179 13.8102 13.8102 14.6110 14.6110 16.3477 16.3477 k = 0.0735 0.5000 0.0735 ( 1456 PWs) bands (ev): 7.7494 7.7494 8.5666 8.5666 8.9726 8.9726 9.6885 9.6885 10.3277 10.3277 10.6608 10.6608 12.1920 12.1920 12.4567 12.4567 13.8066 13.8066 14.4971 14.4971 16.3242 16.3242 k = 0.0662 0.5000 0.0662 ( 1456 PWs) bands (ev): 7.7406 7.7406 8.5682 8.5682 9.0118 9.0118 9.6953 9.6953 10.3002 10.3002 10.6986 10.6986 12.1932 12.1932 12.4042 12.4042 13.8013 13.8013 14.3910 14.3910 16.3020 16.3020 k = 0.0588 0.5000 0.0588 ( 1456 PWs) bands (ev): 7.7327 7.7327 8.5695 8.5695 9.0521 9.0521 9.6967 9.6967 10.2740 10.2740 10.7384 10.7384 12.1876 12.1876 12.3634 12.3634 13.7938 13.7938 14.2941 14.2941 16.2815 16.2815 k = 0.0515 0.5000 0.0515 ( 1448 PWs) bands (ev): 7.7256 7.7256 8.5705 8.5705 9.0931 9.0931 9.6920 9.6920 10.2513 10.2513 10.7777 10.7777 12.1727 12.1727 12.3374 12.3374 13.7836 13.7836 14.2080 14.2080 16.2628 16.2628 k = 0.0441 0.5000 0.0441 ( 1452 PWs) bands (ev): 7.7195 7.7195 8.5712 8.5712 9.1342 9.1342 9.6811 9.6811 10.2332 10.2332 10.8149 10.8149 12.1493 12.1493 12.3254 12.3254 13.7700 13.7700 14.1344 14.1344 16.2461 16.2461 k = 0.0368 0.5000 0.0368 ( 1448 PWs) bands (ev): 7.7143 7.7143 8.5719 8.5719 9.1749 9.1749 9.6646 9.6646 10.2199 10.2199 10.8485 10.8485 12.1222 12.1222 12.3227 12.3227 13.7528 13.7528 14.0746 14.0746 16.2317 16.2317 k = 0.0294 0.5000 0.0294 ( 1450 PWs) bands (ev): 7.7100 7.7100 8.5723 8.5723 9.2141 9.2141 9.6436 9.6436 10.2108 10.2108 10.8776 10.8776 12.0961 12.0961 12.3248 12.3248 13.7328 13.7328 14.0294 14.0294 16.2197 16.2197 k = 0.0221 0.5000 0.0221 ( 1450 PWs) bands (ev): 7.7066 7.7066 8.5727 8.5727 9.2504 9.2504 9.6205 9.6205 10.2052 10.2052 10.9013 10.9013 12.0738 12.0738 12.3287 12.3287 13.7120 13.7120 13.9976 13.9976 16.2103 16.2103 k = 0.0147 0.5000 0.0147 ( 1462 PWs) bands (ev): 7.7042 7.7042 8.5729 8.5729 9.2812 9.2812 9.5985 9.5985 10.2020 10.2020 10.9188 10.9188 12.0570 12.0570 12.3325 12.3325 13.6939 13.6939 13.9773 13.9773 16.2034 16.2034 k = 0.0074 0.5000 0.0074 ( 1462 PWs) bands (ev): 7.7028 7.7028 8.5730 8.5730 9.3029 9.3029 9.5818 9.5818 10.2005 10.2005 10.9295 10.9295 12.0466 12.0466 12.3352 12.3352 13.6815 13.6815 13.9661 13.9661 16.1993 16.1993 k = 0.0000 0.5000-0.0000 ( 1462 PWs) bands (ev): 7.7023 7.7023 8.5731 8.5731 9.3108 9.3108 9.5755 9.5755 10.2000 10.2000 10.9332 10.9332 12.0431 12.0431 12.3362 12.3362 13.6771 13.6771 13.9626 13.9626 16.1979 16.1979 k = 0.5000 0.5000-0.0000 ( 1492 PWs) bands (ev): 7.0676 7.0676 7.5195 7.5195 8.6954 8.6954 9.0960 9.0960 11.5137 11.5137 12.0344 12.0344 13.4350 13.4350 14.0696 14.0696 14.8907 14.8907 17.1878 17.1878 17.3532 17.3532 k = 0.5000 0.5000 0.0104 ( 1480 PWs) bands (ev): 7.0698 7.0698 7.5208 7.5208 8.6954 8.6954 9.0960 9.0960 11.5138 11.5138 12.0346 12.0346 13.4297 13.4297 14.0634 14.0634 14.8925 14.8925 17.1945 17.1945 17.3607 17.3607 k = 0.5000 0.5000 0.0208 ( 1480 PWs) bands (ev): 7.0761 7.0761 7.5250 7.5250 8.6954 8.6954 9.0958 9.0958 11.5141 11.5141 12.0350 12.0350 13.4138 13.4138 14.0448 14.0448 14.8980 14.8980 17.2146 17.2146 17.3830 17.3830 k = 0.5000 0.5000 0.0312 ( 1472 PWs) bands (ev): 7.0867 7.0867 7.5318 7.5318 8.6955 8.6955 9.0955 9.0955 11.5147 11.5147 12.0358 12.0358 13.3878 13.3878 14.0143 14.0143 14.9070 14.9070 17.2476 17.2476 17.4197 17.4197 k = 0.5000 0.5000 0.0417 ( 1472 PWs) bands (ev): 7.1014 7.1014 7.5413 7.5413 8.6956 8.6956 9.0951 9.0951 11.5155 11.5155 12.0368 12.0368 13.3523 13.3523 13.9729 13.9729 14.9197 14.9197 17.2928 17.2928 17.4699 17.4699 k = 0.5000 0.5000 0.0521 ( 1472 PWs) bands (ev): 7.1204 7.1204 7.5534 7.5534 8.6957 8.6957 9.0946 9.0946 11.5165 11.5165 12.0380 12.0380 13.3080 13.3080 13.9216 13.9216 14.9360 14.9360 17.3496 17.3496 17.5325 17.5325 k = 0.5000 0.5000 0.0625 ( 1472 PWs) bands (ev): 7.1434 7.1434 7.5681 7.5681 8.6959 8.6959 9.0941 9.0941 11.5177 11.5177 12.0393 12.0393 13.2559 13.2559 13.8614 13.8614 14.9559 14.9559 17.4168 17.4168 17.6066 17.6066 k = 0.5000 0.5000 0.0729 ( 1472 PWs) bands (ev): 7.1706 7.1706 7.5854 7.5854 8.6963 8.6963 9.0935 9.0935 11.5191 11.5191 12.0407 12.0407 13.1968 13.1968 13.7935 13.7935 14.9794 14.9794 17.4932 17.4932 17.6909 17.6909 k = 0.5000 0.5000 0.0833 ( 1480 PWs) bands (ev): 7.2019 7.2019 7.6050 7.6050 8.6968 8.6968 9.0929 9.0929 11.5207 11.5207 12.0420 12.0420 13.1319 13.1319 13.7190 13.7190 15.0065 15.0065 17.5767 17.5767 17.7795 17.7795 k = 0.5000 0.5000 0.0937 ( 1468 PWs) bands (ev): 7.2371 7.2371 7.6269 7.6269 8.6976 8.6976 9.0923 9.0923 11.5225 11.5225 12.0432 12.0432 13.0621 13.0621 13.6391 13.6391 15.0373 15.0373 17.6625 17.6625 17.7918 17.7918 k = 0.5000 0.5000 0.1042 ( 1468 PWs) bands (ev): 7.2763 7.2763 7.6511 7.6511 8.6987 8.6987 9.0918 9.0918 11.5245 11.5245 12.0439 12.0439 12.9884 12.9884 13.5547 13.5547 15.0717 15.0717 17.7309 17.7309 17.8292 17.8292 k = 0.5000 0.5000 0.1146 ( 1468 PWs) bands (ev): 7.3193 7.3193 7.6774 7.6774 8.7001 8.7001 9.0914 9.0914 11.5267 11.5267 12.0440 12.0440 12.9119 12.9119 13.4667 13.4667 15.1098 15.1098 17.7588 17.7588 17.9136 17.9136 k = 0.5000 0.5000 0.1250 ( 1468 PWs) bands (ev): 7.3661 7.3661 7.7056 7.7056 8.7020 8.7020 9.0911 9.0911 11.5291 11.5291 12.0430 12.0430 12.8336 12.8336 13.3759 13.3759 15.1516 15.1516 17.7697 17.7697 18.0211 18.0211 k = 0.5000 0.5000 0.1354 ( 1452 PWs) bands (ev): 7.4165 7.4165 7.7357 7.7357 8.7045 8.7045 9.0911 9.0911 11.5316 11.5316 12.0405 12.0405 12.7546 12.7546 13.2830 13.2830 15.1971 15.1971 17.7766 17.7766 18.1379 18.1379 k = 0.5000 0.5000 0.1458 ( 1460 PWs) bands (ev): 7.4703 7.4703 7.7674 7.7674 8.7076 8.7076 9.0912 9.0912 11.5343 11.5343 12.0357 12.0357 12.6761 12.6761 13.1885 13.1885 15.2463 15.2463 17.7822 17.7822 18.2605 18.2605 k = 0.5000 0.5000 0.1562 ( 1460 PWs) bands (ev): 7.5275 7.5275 7.8006 7.8006 8.7116 8.7116 9.0916 9.0916 11.5371 11.5371 12.0277 12.0277 12.5997 12.5997 13.0931 13.0931 15.2992 15.2992 17.7874 17.7874 18.3876 18.3876 k = 0.5000 0.5000 0.1667 ( 1460 PWs) bands (ev): 7.5878 7.5878 7.8352 7.8352 8.7165 8.7165 9.0924 9.0924 11.5400 11.5400 12.0149 12.0149 12.5272 12.5272 12.9971 12.9971 15.3559 15.3559 17.7925 17.7925 18.5183 18.5183 k = 0.5000 0.5000 0.1771 ( 1460 PWs) bands (ev): 7.6510 7.6510 7.8709 7.8709 8.7227 8.7227 9.0936 9.0936 11.5431 11.5431 11.9955 11.9955 12.4608 12.4608 12.9010 12.9010 15.4163 15.4163 17.7975 17.7975 18.6518 18.6518 k = 0.5000 0.5000 0.1875 ( 1460 PWs) bands (ev): 7.7166 7.7166 7.9076 7.9076 8.7304 8.7304 9.0951 9.0951 11.5462 11.5462 11.9673 11.9673 12.4029 12.4029 12.8052 12.8052 15.4805 15.4805 17.8026 17.8026 18.7874 18.7874 k = 0.5000 0.5000 0.1979 ( 1460 PWs) bands (ev): 7.7845 7.7845 7.9450 7.9450 8.7400 8.7400 9.0972 9.0972 11.5493 11.5493 11.9289 11.9289 12.3554 12.3554 12.7101 12.7101 15.5483 15.5483 17.8076 17.8076 18.9238 18.9238 k = 0.5000 0.5000 0.2083 ( 1460 PWs) bands (ev): 7.8539 7.8539 7.9830 7.9830 8.7518 8.7518 9.0998 9.0998 11.5525 11.5525 11.8797 11.8797 12.3189 12.3189 12.6158 12.6158 15.6198 15.6198 17.8128 17.8128 19.0586 19.0586 k = 0.5000 0.5000 0.2187 ( 1460 PWs) bands (ev): 7.9243 7.9243 8.0214 8.0214 8.7664 8.7664 9.1031 9.1031 11.5557 11.5557 11.8212 11.8212 12.2922 12.2922 12.5227 12.5227 15.6949 15.6949 17.8180 17.8180 19.1830 19.1830 k = 0.5000 0.5000 0.2292 ( 1460 PWs) bands (ev): 7.9950 7.9950 8.0600 8.0600 8.7846 8.7846 9.1069 9.1069 11.5588 11.5588 11.7556 11.7556 12.2731 12.2731 12.4311 12.4311 15.7735 15.7735 17.8231 17.8231 19.2473 19.2473 k = 0.5000 0.5000 0.2396 ( 1460 PWs) bands (ev): 8.0649 8.0649 8.0985 8.0985 8.8073 8.8073 9.1114 9.1114 11.5617 11.5617 11.6853 11.6853 12.2594 12.2594 12.3413 12.3413 15.8557 15.8557 17.8283 17.8283 19.1524 19.1524 k = 0.5000 0.5000 0.2500 ( 1452 PWs) bands (ev): 8.1328 8.1328 8.1368 8.1368 8.8354 8.8354 9.1166 9.1166 11.5645 11.5645 11.6124 11.6124 12.2491 12.2491 12.2534 12.2534 15.9412 15.9412 17.8335 17.8335 18.9879 18.9879 k = 0.5000 0.5000 0.2604 ( 1452 PWs) bands (ev): 8.1747 8.1747 8.1974 8.1974 8.8702 8.8702 9.1226 9.1226 11.5382 11.5382 11.5669 11.5669 12.1678 12.1678 12.2409 12.2409 16.0299 16.0299 17.8386 17.8386 18.8099 18.8099 k = 0.5000 0.5000 0.2708 ( 1452 PWs) bands (ev): 8.2119 8.2119 8.2574 8.2574 8.9129 8.9129 9.1293 9.1293 11.4638 11.4638 11.5687 11.5687 12.0849 12.0849 12.2338 12.2338 16.1218 16.1218 17.8436 17.8436 18.6285 18.6285 k = 0.5000 0.5000 0.2812 ( 1452 PWs) bands (ev): 8.2484 8.2484 8.3116 8.3116 8.9643 8.9643 9.1368 9.1368 11.3902 11.3902 11.5697 11.5697 12.0050 12.0050 12.2269 12.2269 16.2165 16.2165 17.8482 17.8482 18.4466 18.4466 k = 0.5000 0.5000 0.2917 ( 1456 PWs) bands (ev): 8.2838 8.2838 8.3594 8.3594 9.0250 9.0250 9.1450 9.1450 11.3178 11.3178 11.5694 11.5694 11.9289 11.9289 12.2197 12.2197 16.3139 16.3139 17.8523 17.8523 18.2660 18.2660 k = 0.5000 0.5000 0.3021 ( 1456 PWs) bands (ev): 8.3182 8.3182 8.4007 8.4007 9.0948 9.0948 9.1539 9.1539 11.2472 11.2472 11.5667 11.5667 11.8577 11.8577 12.2116 12.2116 16.4136 16.4136 17.8547 17.8547 18.0889 18.0889 k = 0.5000 0.5000 0.3125 ( 1456 PWs) bands (ev): 8.3512 8.3512 8.4359 8.4359 9.1636 9.1636 9.1728 9.1728 11.1788 11.1788 11.5598 11.5598 11.7932 11.7932 12.2022 12.2022 16.5155 16.5155 17.8432 17.8432 17.9280 17.9280 k = 0.5000 0.5000 0.3229 ( 1456 PWs) bands (ev): 8.3828 8.3828 8.4658 8.4658 9.1738 9.1738 9.2580 9.2580 11.1131 11.1131 11.5457 11.5457 11.7389 11.7389 12.1911 12.1911 16.6190 16.6190 17.7219 17.7219 17.8801 17.8801 k = 0.5000 0.5000 0.3333 ( 1456 PWs) bands (ev): 8.4129 8.4129 8.4914 8.4914 9.1847 9.1847 9.3490 9.3490 11.0505 11.0505 11.5201 11.5201 11.6988 11.6988 12.1781 12.1781 16.7238 16.7238 17.5569 17.5569 17.8798 17.8798 k = 0.5000 0.5000 0.3437 ( 1456 PWs) bands (ev): 8.4414 8.4414 8.5134 8.5134 9.1960 9.1960 9.4444 9.4444 10.9913 10.9913 11.4821 11.4821 11.6742 11.6742 12.1626 12.1626 16.8293 16.8293 17.3931 17.3931 17.8828 17.8828 k = 0.5000 0.5000 0.3542 ( 1472 PWs) bands (ev): 8.4682 8.4682 8.5326 8.5326 9.2076 9.2076 9.5428 9.5428 10.9362 10.9362 11.4357 11.4357 11.6611 11.6611 12.1445 12.1445 16.9350 16.9350 17.2340 17.2340 17.8864 17.8864 k = 0.5000 0.5000 0.3646 ( 1472 PWs) bands (ev): 8.4932 8.4932 8.5496 8.5496 9.2194 9.2194 9.6429 9.6429 10.8857 10.8857 11.3859 11.3859 11.6547 11.6547 12.1233 12.1233 17.0402 17.0402 17.0808 17.0808 17.8901 17.8901 k = 0.5000 0.5000 0.3750 ( 1464 PWs) bands (ev): 8.5165 8.5165 8.5647 8.5647 9.2314 9.2314 9.7430 9.7430 10.8406 10.8406 11.3360 11.3360 11.6518 11.6518 12.0989 12.0989 16.9344 16.9344 17.1441 17.1441 17.8937 17.8937 k = 0.5000 0.5000 0.3854 ( 1464 PWs) bands (ev): 8.5379 8.5379 8.5783 8.5783 9.2432 9.2432 9.8415 9.8415 10.8020 10.8020 11.2878 11.2878 11.6509 11.6509 12.0709 12.0709 16.7957 16.7957 17.2460 17.2460 17.8972 17.8972 k = 0.5000 0.5000 0.3958 ( 1464 PWs) bands (ev): 8.5575 8.5575 8.5907 8.5907 9.2548 9.2548 9.9361 9.9361 10.7714 10.7714 11.2421 11.2421 11.6510 11.6510 12.0392 12.0392 16.6655 16.6655 17.3449 17.3449 17.9004 17.9004 k = 0.5000 0.5000 0.4062 ( 1464 PWs) bands (ev): 8.5752 8.5752 8.6018 8.6018 9.2660 9.2660 10.0241 10.0241 10.7509 10.7509 11.1997 11.1997 11.6516 11.6516 12.0037 12.0037 16.5446 16.5446 17.4396 17.4396 17.9034 17.9034 k = 0.5000 0.5000 0.4167 ( 1456 PWs) bands (ev): 8.5911 8.5911 8.6118 8.6118 9.2766 9.2766 10.1020 10.1020 10.7431 10.7431 11.1609 11.1609 11.6526 11.6526 11.9645 11.9645 16.4339 16.4339 17.5292 17.5292 17.9062 17.9062 k = 0.5000 0.5000 0.4271 ( 1456 PWs) bands (ev): 8.6052 8.6052 8.6207 8.6207 9.2864 9.2864 10.1660 10.1660 10.7509 10.7509 11.1260 11.1260 11.6536 11.6536 11.9217 11.9217 16.3340 16.3340 17.6125 17.6125 17.9086 17.9086 k = 0.5000 0.5000 0.4375 ( 1464 PWs) bands (ev): 8.6173 8.6173 8.6286 8.6286 9.2952 9.2952 10.2136 10.2136 10.7756 10.7756 11.0954 11.0954 11.6547 11.6547 11.8759 11.8759 16.2458 16.2458 17.6880 17.6880 17.9108 17.9108 k = 0.5000 0.5000 0.4479 ( 1472 PWs) bands (ev): 8.6276 8.6276 8.6353 8.6353 9.3030 9.3030 10.2450 10.2450 10.8154 10.8154 11.0691 11.0691 11.6557 11.6557 11.8282 11.8282 16.1700 16.1700 17.7547 17.7547 17.9127 17.9127 k = 0.5000 0.5000 0.4583 ( 1472 PWs) bands (ev): 8.6360 8.6360 8.6409 8.6409 9.3096 9.3096 10.2633 10.2633 10.8651 10.8651 11.0474 11.0474 11.6566 11.6566 11.7801 11.7801 16.1070 16.1070 17.8113 17.8113 17.9142 17.9142 k = 0.5000 0.5000 0.4687 ( 1472 PWs) bands (ev): 8.6426 8.6426 8.6453 8.6453 9.3149 9.3149 10.2728 10.2728 10.9173 10.9173 11.0303 11.0303 11.6574 11.6574 11.7345 11.7345 16.0574 16.0574 17.8567 17.8567 17.9154 17.9154 k = 0.5000 0.5000 0.4792 ( 1472 PWs) bands (ev): 8.6473 8.6473 8.6485 8.6485 9.3187 9.3187 10.2771 10.2771 10.9637 10.9637 11.0181 11.0181 11.6579 11.6579 11.6954 11.6954 16.0217 16.0217 17.8899 17.8899 17.9162 17.9162 k = 0.5000 0.5000 0.4896 ( 1472 PWs) bands (ev): 8.6501 8.6501 8.6504 8.6504 9.3210 9.3210 10.2787 10.2787 10.9964 10.9964 11.0107 11.0107 11.6582 11.6582 11.6682 11.6682 16.0002 16.0002 17.9101 17.9101 17.9168 17.9168 k = 0.5000 0.5000 0.5000 ( 1472 PWs) bands (ev): 8.6510 8.6510 8.6510 8.6510 9.3218 9.3218 10.2791 10.2791 11.0082 11.0082 11.0082 11.0082 11.6584 11.6584 11.6584 11.6584 15.9930 15.9930 17.9169 17.9169 17.9169 17.9169 Writing output data file ZrPt.save init_run : 0.12s CPU 0.24s WALL ( 1 calls) electrons : 35.69s CPU 36.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 35.68s CPU 36.71s 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 : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 369 calls) cegterg : 32.36s CPU 33.08s WALL ( 389 calls) Called by sum_band: Called by *egterg: h_psi : 17.40s CPU 18.06s WALL ( 6143 calls) s_psi : 0.52s CPU 0.52s WALL ( 6143 calls) g_psi : 0.05s CPU 0.05s WALL ( 5385 calls) cdiaghg : 13.97s CPU 14.23s WALL ( 5754 calls) cegterg:over : 1.01s CPU 1.09s WALL ( 5385 calls) cegterg:upda : 0.89s CPU 0.83s WALL ( 5385 calls) cegterg:last : 0.52s CPU 0.54s WALL ( 1481 calls) cdiaghg:chol : 0.66s CPU 0.74s WALL ( 5754 calls) cdiaghg:inve : 0.16s CPU 0.15s WALL ( 5754 calls) cdiaghg:para : 1.00s CPU 1.01s WALL ( 11508 calls) Called by h_psi: h_psi:vloc : 16.07s CPU 16.57s WALL ( 6143 calls) h_psi:vnl : 1.31s CPU 1.47s WALL ( 6143 calls) add_vuspsi : 0.61s CPU 0.79s WALL ( 6143 calls) General routines calbec : 0.68s CPU 0.67s WALL ( 6143 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.82s CPU 15.28s WALL ( 420016 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.07s WALL ( 738 calls) Parallel routines fft_scatter : 7.81s CPU 8.28s WALL ( 420039 calls) PWSCF : 41.60s CPU 52.07s WALL This run was terminated on: 21: 9:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=