Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:56 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: ./Zr2O.save/ 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 66 41 11 2434 1167 182 Max 67 42 13 2439 1194 188 Sum 2385 1481 429 87655 42499 6667 bravais-lattice index = 14 lattice parameter (alat) = 9.6149 a.u. unit-cell volume = 888.8691 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.614926 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) 48 Sym. Ops., with inversion, found (36 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -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 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 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 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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= 241 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 2) = ( 0.0000000 0.0161290 -0.0000000), wk = 0.0041494 k( 3) = ( 0.0000000 0.0322581 -0.0000000), wk = 0.0041494 k( 4) = ( 0.0000000 0.0483871 -0.0000000), wk = 0.0041494 k( 5) = ( 0.0000000 0.0645161 -0.0000000), wk = 0.0041494 k( 6) = ( 0.0000000 0.0806452 -0.0000000), wk = 0.0041494 k( 7) = ( 0.0000000 0.0967742 -0.0000000), wk = 0.0041494 k( 8) = ( 0.0000000 0.1129032 -0.0000000), wk = 0.0041494 k( 9) = ( 0.0000000 0.1290323 -0.0000000), wk = 0.0041494 k( 10) = ( 0.0000000 0.1451613 -0.0000000), wk = 0.0041494 k( 11) = ( 0.0000000 0.1612903 -0.0000000), wk = 0.0041494 k( 12) = ( 0.0000000 0.1774194 -0.0000000), wk = 0.0041494 k( 13) = ( 0.0000000 0.1935484 -0.0000000), wk = 0.0041494 k( 14) = ( 0.0000000 0.2096774 -0.0000000), wk = 0.0041494 k( 15) = ( 0.0000000 0.2258064 -0.0000000), wk = 0.0041494 k( 16) = ( 0.0000000 0.2419355 -0.0000000), wk = 0.0041494 k( 17) = ( 0.0000000 0.2580645 -0.0000000), wk = 0.0041494 k( 18) = ( 0.0000000 0.2741936 -0.0000000), wk = 0.0041494 k( 19) = ( 0.0000000 0.2903226 -0.0000000), wk = 0.0041494 k( 20) = ( 0.0000000 0.3064516 -0.0000000), wk = 0.0041494 k( 21) = ( 0.0000000 0.3225807 -0.0000000), wk = 0.0041494 k( 22) = ( 0.0000000 0.3387097 -0.0000000), wk = 0.0041494 k( 23) = ( 0.0000000 0.3548387 -0.0000000), wk = 0.0041494 k( 24) = ( 0.0000000 0.3709677 -0.0000000), wk = 0.0041494 k( 25) = ( 0.0000000 0.3870968 -0.0000000), wk = 0.0041494 k( 26) = ( 0.0000000 0.4032258 -0.0000000), wk = 0.0041494 k( 27) = ( 0.0000000 0.4193548 -0.0000000), wk = 0.0041494 k( 28) = ( 0.0000000 0.4354839 -0.0000000), wk = 0.0041494 k( 29) = ( 0.0000000 0.4516129 -0.0000000), wk = 0.0041494 k( 30) = ( 0.0000000 0.4677419 -0.0000000), wk = 0.0041494 k( 31) = ( 0.0000000 0.4838710 -0.0000000), wk = 0.0041494 k( 32) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0041494 k( 33) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0041494 k( 34) = ( 0.0161290 0.5000000 -0.0000000), wk = 0.0041494 k( 35) = ( 0.0322581 0.5000000 -0.0000000), wk = 0.0041494 k( 36) = ( 0.0483871 0.5000000 -0.0000000), wk = 0.0041494 k( 37) = ( 0.0645161 0.5000000 -0.0000000), wk = 0.0041494 k( 38) = ( 0.0806452 0.5000000 -0.0000000), wk = 0.0041494 k( 39) = ( 0.0967742 0.5000000 -0.0000000), wk = 0.0041494 k( 40) = ( 0.1129032 0.5000000 -0.0000000), wk = 0.0041494 k( 41) = ( 0.1290323 0.5000000 -0.0000000), wk = 0.0041494 k( 42) = ( 0.1451613 0.5000000 -0.0000000), wk = 0.0041494 k( 43) = ( 0.1612903 0.5000000 -0.0000000), wk = 0.0041494 k( 44) = ( 0.1774194 0.5000000 -0.0000000), wk = 0.0041494 k( 45) = ( 0.1935484 0.5000000 -0.0000000), wk = 0.0041494 k( 46) = ( 0.2096774 0.5000000 -0.0000000), wk = 0.0041494 k( 47) = ( 0.2258064 0.5000000 -0.0000000), wk = 0.0041494 k( 48) = ( 0.2419355 0.5000000 -0.0000000), wk = 0.0041494 k( 49) = ( 0.2580645 0.5000000 -0.0000000), wk = 0.0041494 k( 50) = ( 0.2741936 0.5000000 -0.0000000), wk = 0.0041494 k( 51) = ( 0.2903226 0.5000000 -0.0000000), wk = 0.0041494 k( 52) = ( 0.3064516 0.5000000 -0.0000000), wk = 0.0041494 k( 53) = ( 0.3225807 0.5000000 -0.0000000), wk = 0.0041494 k( 54) = ( 0.3387097 0.5000000 -0.0000000), wk = 0.0041494 k( 55) = ( 0.3548387 0.5000000 -0.0000000), wk = 0.0041494 k( 56) = ( 0.3709677 0.5000000 -0.0000000), wk = 0.0041494 k( 57) = ( 0.3870968 0.5000000 -0.0000000), wk = 0.0041494 k( 58) = ( 0.4032258 0.5000000 -0.0000000), wk = 0.0041494 k( 59) = ( 0.4193548 0.5000000 -0.0000000), wk = 0.0041494 k( 60) = ( 0.4354839 0.5000000 -0.0000000), wk = 0.0041494 k( 61) = ( 0.4516129 0.5000000 -0.0000000), wk = 0.0041494 k( 62) = ( 0.4677419 0.5000000 -0.0000000), wk = 0.0041494 k( 63) = ( 0.4838710 0.5000000 -0.0000000), wk = 0.0041494 k( 64) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0041494 k( 65) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0041494 k( 66) = ( 0.4886364 0.4886364 -0.0000000), wk = 0.0041494 k( 67) = ( 0.4772727 0.4772727 -0.0000000), wk = 0.0041494 k( 68) = ( 0.4659091 0.4659091 -0.0000000), wk = 0.0041494 k( 69) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0041494 k( 70) = ( 0.4431818 0.4431818 -0.0000000), wk = 0.0041494 k( 71) = ( 0.4318182 0.4318182 -0.0000000), wk = 0.0041494 k( 72) = ( 0.4204545 0.4204545 -0.0000000), wk = 0.0041494 k( 73) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0041494 k( 74) = ( 0.3977273 0.3977273 -0.0000000), wk = 0.0041494 k( 75) = ( 0.3863636 0.3863636 -0.0000000), wk = 0.0041494 k( 76) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0041494 k( 77) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0041494 k( 78) = ( 0.3522727 0.3522727 -0.0000000), wk = 0.0041494 k( 79) = ( 0.3409091 0.3409091 -0.0000000), wk = 0.0041494 k( 80) = ( 0.3295455 0.3295454 -0.0000000), wk = 0.0041494 k( 81) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0041494 k( 82) = ( 0.3068182 0.3068182 -0.0000000), wk = 0.0041494 k( 83) = ( 0.2954545 0.2954545 -0.0000000), wk = 0.0041494 k( 84) = ( 0.2840909 0.2840909 -0.0000000), wk = 0.0041494 k( 85) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0041494 k( 86) = ( 0.2613636 0.2613636 -0.0000000), wk = 0.0041494 k( 87) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0041494 k( 88) = ( 0.2386364 0.2386364 -0.0000000), wk = 0.0041494 k( 89) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0041494 k( 90) = ( 0.2159091 0.2159091 -0.0000000), wk = 0.0041494 k( 91) = ( 0.2045454 0.2045454 -0.0000000), wk = 0.0041494 k( 92) = ( 0.1931818 0.1931818 -0.0000000), wk = 0.0041494 k( 93) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0041494 k( 94) = ( 0.1704546 0.1704545 -0.0000000), wk = 0.0041494 k( 95) = ( 0.1590909 0.1590909 -0.0000000), wk = 0.0041494 k( 96) = ( 0.1477273 0.1477273 -0.0000000), wk = 0.0041494 k( 97) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0041494 k( 98) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0041494 k( 99) = ( 0.1136364 0.1136364 -0.0000000), wk = 0.0041494 k( 100) = ( 0.1022727 0.1022727 -0.0000000), wk = 0.0041494 k( 101) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0041494 k( 102) = ( 0.0795455 0.0795454 -0.0000000), wk = 0.0041494 k( 103) = ( 0.0681818 0.0681818 -0.0000000), wk = 0.0041494 k( 104) = ( 0.0568182 0.0568182 -0.0000000), wk = 0.0041494 k( 105) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0041494 k( 106) = ( 0.0340909 0.0340909 -0.0000000), wk = 0.0041494 k( 107) = ( 0.0227273 0.0227273 -0.0000000), wk = 0.0041494 k( 108) = ( 0.0113636 0.0113636 -0.0000000), wk = 0.0041494 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 110) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 111) = ( 0.0092593 0.0092593 0.0092593), wk = 0.0041494 k( 112) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0041494 k( 113) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0041494 k( 114) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0041494 k( 115) = ( 0.0462963 0.0462963 0.0462963), wk = 0.0041494 k( 116) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0041494 k( 117) = ( 0.0648148 0.0648148 0.0648148), wk = 0.0041494 k( 118) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0041494 k( 119) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0041494 k( 120) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0041494 k( 121) = ( 0.1018518 0.1018518 0.1018518), wk = 0.0041494 k( 122) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0041494 k( 123) = ( 0.1203704 0.1203704 0.1203704), wk = 0.0041494 k( 124) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0041494 k( 125) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0041494 k( 126) = ( 0.1481482 0.1481481 0.1481481), wk = 0.0041494 k( 127) = ( 0.1574074 0.1574074 0.1574074), wk = 0.0041494 k( 128) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0041494 k( 129) = ( 0.1759259 0.1759259 0.1759259), wk = 0.0041494 k( 130) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0041494 k( 131) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0041494 k( 132) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0041494 k( 133) = ( 0.2129630 0.2129630 0.2129630), wk = 0.0041494 k( 134) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0041494 k( 135) = ( 0.2314815 0.2314815 0.2314815), wk = 0.0041494 k( 136) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0041494 k( 137) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0041494 k( 138) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0041494 k( 139) = ( 0.2685185 0.2685185 0.2685185), wk = 0.0041494 k( 140) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0041494 k( 141) = ( 0.2870370 0.2870370 0.2870370), wk = 0.0041494 k( 142) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0041494 k( 143) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0041494 k( 144) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0041494 k( 145) = ( 0.3240741 0.3240741 0.3240741), wk = 0.0041494 k( 146) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0041494 k( 147) = ( 0.3425926 0.3425926 0.3425926), wk = 0.0041494 k( 148) = ( 0.3518519 0.3518518 0.3518518), wk = 0.0041494 k( 149) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0041494 k( 150) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0041494 k( 151) = ( 0.3796296 0.3796296 0.3796296), wk = 0.0041494 k( 152) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0041494 k( 153) = ( 0.3981481 0.3981481 0.3981481), wk = 0.0041494 k( 154) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0041494 k( 155) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0041494 k( 156) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0041494 k( 157) = ( 0.4351852 0.4351852 0.4351852), wk = 0.0041494 k( 158) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0041494 k( 159) = ( 0.4537037 0.4537037 0.4537037), wk = 0.0041494 k( 160) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0041494 k( 161) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0041494 k( 162) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0041494 k( 163) = ( 0.4907407 0.4907407 0.4907407), wk = 0.0041494 k( 164) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041494 k( 165) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041494 k( 166) = ( 0.4886364 0.5000000 0.4886364), wk = 0.0041494 k( 167) = ( 0.4772727 0.5000000 0.4772727), wk = 0.0041494 k( 168) = ( 0.4659091 0.5000000 0.4659091), wk = 0.0041494 k( 169) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0041494 k( 170) = ( 0.4431818 0.5000000 0.4431818), wk = 0.0041494 k( 171) = ( 0.4318182 0.5000000 0.4318182), wk = 0.0041494 k( 172) = ( 0.4204545 0.5000000 0.4204545), wk = 0.0041494 k( 173) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0041494 k( 174) = ( 0.3977273 0.5000000 0.3977273), wk = 0.0041494 k( 175) = ( 0.3863636 0.5000000 0.3863636), wk = 0.0041494 k( 176) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0041494 k( 177) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0041494 k( 178) = ( 0.3522727 0.5000000 0.3522727), wk = 0.0041494 k( 179) = ( 0.3409091 0.5000000 0.3409091), wk = 0.0041494 k( 180) = ( 0.3295455 0.5000000 0.3295454), wk = 0.0041494 k( 181) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0041494 k( 182) = ( 0.3068182 0.5000000 0.3068182), wk = 0.0041494 k( 183) = ( 0.2954545 0.5000000 0.2954545), wk = 0.0041494 k( 184) = ( 0.2840909 0.5000000 0.2840909), wk = 0.0041494 k( 185) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0041494 k( 186) = ( 0.2613636 0.5000000 0.2613636), wk = 0.0041494 k( 187) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0041494 k( 188) = ( 0.2386364 0.5000000 0.2386364), wk = 0.0041494 k( 189) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0041494 k( 190) = ( 0.2159091 0.5000000 0.2159091), wk = 0.0041494 k( 191) = ( 0.2045454 0.5000000 0.2045454), wk = 0.0041494 k( 192) = ( 0.1931818 0.5000000 0.1931818), wk = 0.0041494 k( 193) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0041494 k( 194) = ( 0.1704546 0.5000000 0.1704545), wk = 0.0041494 k( 195) = ( 0.1590909 0.5000000 0.1590909), wk = 0.0041494 k( 196) = ( 0.1477273 0.5000000 0.1477273), wk = 0.0041494 k( 197) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0041494 k( 198) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0041494 k( 199) = ( 0.1136364 0.5000000 0.1136364), wk = 0.0041494 k( 200) = ( 0.1022727 0.5000000 0.1022727), wk = 0.0041494 k( 201) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0041494 k( 202) = ( 0.0795455 0.5000000 0.0795454), wk = 0.0041494 k( 203) = ( 0.0681818 0.5000000 0.0681818), wk = 0.0041494 k( 204) = ( 0.0568182 0.5000000 0.0568182), wk = 0.0041494 k( 205) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0041494 k( 206) = ( 0.0340909 0.5000000 0.0340909), wk = 0.0041494 k( 207) = ( 0.0227273 0.5000000 0.0227273), wk = 0.0041494 k( 208) = ( 0.0113636 0.5000000 0.0113636), wk = 0.0041494 k( 209) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0041494 k( 210) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0041494 k( 211) = ( 0.5000000 0.5000000 0.0161290), wk = 0.0041494 k( 212) = ( 0.5000000 0.5000000 0.0322581), wk = 0.0041494 k( 213) = ( 0.5000000 0.5000000 0.0483871), wk = 0.0041494 k( 214) = ( 0.5000000 0.5000000 0.0645161), wk = 0.0041494 k( 215) = ( 0.5000000 0.5000000 0.0806452), wk = 0.0041494 k( 216) = ( 0.5000000 0.5000000 0.0967742), wk = 0.0041494 k( 217) = ( 0.5000000 0.5000000 0.1129032), wk = 0.0041494 k( 218) = ( 0.5000000 0.5000000 0.1290323), wk = 0.0041494 k( 219) = ( 0.5000000 0.5000000 0.1451613), wk = 0.0041494 k( 220) = ( 0.5000000 0.5000000 0.1612903), wk = 0.0041494 k( 221) = ( 0.5000000 0.5000000 0.1774193), wk = 0.0041494 k( 222) = ( 0.5000000 0.5000000 0.1935484), wk = 0.0041494 k( 223) = ( 0.5000000 0.5000000 0.2096774), wk = 0.0041494 k( 224) = ( 0.5000000 0.5000000 0.2258064), wk = 0.0041494 k( 225) = ( 0.5000000 0.5000000 0.2419355), wk = 0.0041494 k( 226) = ( 0.5000000 0.5000000 0.2580645), wk = 0.0041494 k( 227) = ( 0.5000000 0.5000000 0.2741935), wk = 0.0041494 k( 228) = ( 0.5000000 0.5000000 0.2903226), wk = 0.0041494 k( 229) = ( 0.5000000 0.5000000 0.3064516), wk = 0.0041494 k( 230) = ( 0.5000000 0.5000000 0.3225806), wk = 0.0041494 k( 231) = ( 0.5000000 0.5000000 0.3387097), wk = 0.0041494 k( 232) = ( 0.5000000 0.5000000 0.3548387), wk = 0.0041494 k( 233) = ( 0.5000000 0.5000000 0.3709677), wk = 0.0041494 k( 234) = ( 0.5000000 0.5000000 0.3870968), wk = 0.0041494 k( 235) = ( 0.5000000 0.5000000 0.4032258), wk = 0.0041494 k( 236) = ( 0.5000000 0.5000000 0.4193548), wk = 0.0041494 k( 237) = ( 0.5000000 0.5000000 0.4354839), wk = 0.0041494 k( 238) = ( 0.5000000 0.5000000 0.4516129), wk = 0.0041494 k( 239) = ( 0.5000000 0.5000000 0.4677419), wk = 0.0041494 k( 240) = ( 0.5000000 0.5000000 0.4838710), wk = 0.0041494 k( 241) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041494 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 2) = ( 0.0000000 0.0161290 0.0000000), wk = 0.0041494 k( 3) = ( 0.0000000 0.0322581 0.0000000), wk = 0.0041494 k( 4) = ( 0.0000000 0.0483871 0.0000000), wk = 0.0041494 k( 5) = ( 0.0000000 0.0645161 0.0000000), wk = 0.0041494 k( 6) = ( 0.0000000 0.0806452 0.0000000), wk = 0.0041494 k( 7) = ( 0.0000000 0.0967742 0.0000000), wk = 0.0041494 k( 8) = ( 0.0000000 0.1129032 0.0000000), wk = 0.0041494 k( 9) = ( 0.0000000 0.1290323 0.0000000), wk = 0.0041494 k( 10) = ( 0.0000000 0.1451613 0.0000000), wk = 0.0041494 k( 11) = ( 0.0000000 0.1612903 0.0000000), wk = 0.0041494 k( 12) = ( 0.0000000 0.1774194 0.0000000), wk = 0.0041494 k( 13) = ( 0.0000000 0.1935484 0.0000000), wk = 0.0041494 k( 14) = ( 0.0000000 0.2096774 0.0000000), wk = 0.0041494 k( 15) = ( 0.0000000 0.2258064 0.0000000), wk = 0.0041494 k( 16) = ( 0.0000000 0.2419355 0.0000000), wk = 0.0041494 k( 17) = ( 0.0000000 0.2580645 0.0000000), wk = 0.0041494 k( 18) = ( 0.0000000 0.2741936 0.0000000), wk = 0.0041494 k( 19) = ( 0.0000000 0.2903226 0.0000000), wk = 0.0041494 k( 20) = ( 0.0000000 0.3064516 0.0000000), wk = 0.0041494 k( 21) = ( 0.0000000 0.3225807 0.0000000), wk = 0.0041494 k( 22) = ( 0.0000000 0.3387097 0.0000000), wk = 0.0041494 k( 23) = ( 0.0000000 0.3548387 0.0000000), wk = 0.0041494 k( 24) = ( 0.0000000 0.3709677 0.0000000), wk = 0.0041494 k( 25) = ( 0.0000000 0.3870968 0.0000000), wk = 0.0041494 k( 26) = ( 0.0000000 0.4032258 0.0000000), wk = 0.0041494 k( 27) = ( 0.0000000 0.4193548 0.0000000), wk = 0.0041494 k( 28) = ( 0.0000000 0.4354839 0.0000000), wk = 0.0041494 k( 29) = ( 0.0000000 0.4516129 0.0000000), wk = 0.0041494 k( 30) = ( 0.0000000 0.4677419 0.0000000), wk = 0.0041494 k( 31) = ( 0.0000000 0.4838710 0.0000000), wk = 0.0041494 k( 32) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0041494 k( 33) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0041494 k( 34) = ( 0.0161290 0.5000000 0.0000000), wk = 0.0041494 k( 35) = ( 0.0322581 0.5000000 0.0000000), wk = 0.0041494 k( 36) = ( 0.0483871 0.5000000 0.0000000), wk = 0.0041494 k( 37) = ( 0.0645161 0.5000000 0.0000000), wk = 0.0041494 k( 38) = ( 0.0806452 0.5000000 0.0000000), wk = 0.0041494 k( 39) = ( 0.0967742 0.5000000 0.0000000), wk = 0.0041494 k( 40) = ( 0.1129032 0.5000000 0.0000000), wk = 0.0041494 k( 41) = ( 0.1290323 0.5000000 0.0000000), wk = 0.0041494 k( 42) = ( 0.1451613 0.5000000 0.0000000), wk = 0.0041494 k( 43) = ( 0.1612903 0.5000000 0.0000000), wk = 0.0041494 k( 44) = ( 0.1774194 0.5000000 0.0000000), wk = 0.0041494 k( 45) = ( 0.1935484 0.5000000 0.0000000), wk = 0.0041494 k( 46) = ( 0.2096774 0.5000000 0.0000000), wk = 0.0041494 k( 47) = ( 0.2258064 0.5000000 0.0000000), wk = 0.0041494 k( 48) = ( 0.2419355 0.5000000 0.0000000), wk = 0.0041494 k( 49) = ( 0.2580645 0.5000000 0.0000000), wk = 0.0041494 k( 50) = ( 0.2741936 0.5000000 0.0000000), wk = 0.0041494 k( 51) = ( 0.2903226 0.5000000 0.0000000), wk = 0.0041494 k( 52) = ( 0.3064516 0.5000000 0.0000000), wk = 0.0041494 k( 53) = ( 0.3225807 0.5000000 0.0000000), wk = 0.0041494 k( 54) = ( 0.3387097 0.5000000 0.0000000), wk = 0.0041494 k( 55) = ( 0.3548387 0.5000000 -0.0000000), wk = 0.0041494 k( 56) = ( 0.3709677 0.5000000 0.0000000), wk = 0.0041494 k( 57) = ( 0.3870968 0.5000000 0.0000000), wk = 0.0041494 k( 58) = ( 0.4032258 0.5000000 0.0000000), wk = 0.0041494 k( 59) = ( 0.4193548 0.5000000 0.0000000), wk = 0.0041494 k( 60) = ( 0.4354839 0.5000000 0.0000000), wk = 0.0041494 k( 61) = ( 0.4516129 0.5000000 0.0000000), wk = 0.0041494 k( 62) = ( 0.4677419 0.5000000 0.0000000), wk = 0.0041494 k( 63) = ( 0.4838710 0.5000000 0.0000000), wk = 0.0041494 k( 64) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0041494 k( 65) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0041494 k( 66) = ( 0.4886364 0.4886364 0.0000000), wk = 0.0041494 k( 67) = ( 0.4772727 0.4772727 0.0000000), wk = 0.0041494 k( 68) = ( 0.4659091 0.4659091 0.0000000), wk = 0.0041494 k( 69) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0041494 k( 70) = ( 0.4431818 0.4431818 0.0000000), wk = 0.0041494 k( 71) = ( 0.4318182 0.4318182 0.0000000), wk = 0.0041494 k( 72) = ( 0.4204545 0.4204545 0.0000000), wk = 0.0041494 k( 73) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0041494 k( 74) = ( 0.3977273 0.3977273 -0.0000000), wk = 0.0041494 k( 75) = ( 0.3863636 0.3863636 0.0000000), wk = 0.0041494 k( 76) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0041494 k( 77) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0041494 k( 78) = ( 0.3522727 0.3522727 0.0000000), wk = 0.0041494 k( 79) = ( 0.3409091 0.3409091 0.0000000), wk = 0.0041494 k( 80) = ( 0.3295455 0.3295455 0.0000000), wk = 0.0041494 k( 81) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0041494 k( 82) = ( 0.3068182 0.3068182 0.0000000), wk = 0.0041494 k( 83) = ( 0.2954545 0.2954545 0.0000000), wk = 0.0041494 k( 84) = ( 0.2840909 0.2840909 0.0000000), wk = 0.0041494 k( 85) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0041494 k( 86) = ( 0.2613636 0.2613636 0.0000000), wk = 0.0041494 k( 87) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0041494 k( 88) = ( 0.2386364 0.2386364 0.0000000), wk = 0.0041494 k( 89) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0041494 k( 90) = ( 0.2159091 0.2159091 0.0000000), wk = 0.0041494 k( 91) = ( 0.2045454 0.2045454 0.0000000), wk = 0.0041494 k( 92) = ( 0.1931818 0.1931818 0.0000000), wk = 0.0041494 k( 93) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0041494 k( 94) = ( 0.1704546 0.1704546 0.0000000), wk = 0.0041494 k( 95) = ( 0.1590909 0.1590909 -0.0000000), wk = 0.0041494 k( 96) = ( 0.1477273 0.1477273 0.0000000), wk = 0.0041494 k( 97) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0041494 k( 98) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0041494 k( 99) = ( 0.1136364 0.1136364 0.0000000), wk = 0.0041494 k( 100) = ( 0.1022727 0.1022727 0.0000000), wk = 0.0041494 k( 101) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0041494 k( 102) = ( 0.0795455 0.0795455 0.0000000), wk = 0.0041494 k( 103) = ( 0.0681818 0.0681818 0.0000000), wk = 0.0041494 k( 104) = ( 0.0568182 0.0568182 0.0000000), wk = 0.0041494 k( 105) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0041494 k( 106) = ( 0.0340909 0.0340909 0.0000000), wk = 0.0041494 k( 107) = ( 0.0227273 0.0227273 0.0000000), wk = 0.0041494 k( 108) = ( 0.0113636 0.0113636 0.0000000), wk = 0.0041494 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 110) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 111) = ( 0.0092593 0.0092593 0.0092593), wk = 0.0041494 k( 112) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0041494 k( 113) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0041494 k( 114) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0041494 k( 115) = ( 0.0462963 0.0462963 0.0462963), wk = 0.0041494 k( 116) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0041494 k( 117) = ( 0.0648148 0.0648148 0.0648148), wk = 0.0041494 k( 118) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0041494 k( 119) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0041494 k( 120) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0041494 k( 121) = ( 0.1018518 0.1018518 0.1018518), wk = 0.0041494 k( 122) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0041494 k( 123) = ( 0.1203704 0.1203704 0.1203704), wk = 0.0041494 k( 124) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0041494 k( 125) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0041494 k( 126) = ( 0.1481482 0.1481482 0.1481482), wk = 0.0041494 k( 127) = ( 0.1574074 0.1574074 0.1574074), wk = 0.0041494 k( 128) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0041494 k( 129) = ( 0.1759259 0.1759259 0.1759259), wk = 0.0041494 k( 130) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0041494 k( 131) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0041494 k( 132) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0041494 k( 133) = ( 0.2129630 0.2129630 0.2129630), wk = 0.0041494 k( 134) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0041494 k( 135) = ( 0.2314815 0.2314815 0.2314815), wk = 0.0041494 k( 136) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0041494 k( 137) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0041494 k( 138) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0041494 k( 139) = ( 0.2685185 0.2685185 0.2685185), wk = 0.0041494 k( 140) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0041494 k( 141) = ( 0.2870370 0.2870370 0.2870370), wk = 0.0041494 k( 142) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0041494 k( 143) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0041494 k( 144) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0041494 k( 145) = ( 0.3240741 0.3240741 0.3240741), wk = 0.0041494 k( 146) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0041494 k( 147) = ( 0.3425926 0.3425926 0.3425926), wk = 0.0041494 k( 148) = ( 0.3518519 0.3518519 0.3518519), wk = 0.0041494 k( 149) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0041494 k( 150) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0041494 k( 151) = ( 0.3796296 0.3796296 0.3796296), wk = 0.0041494 k( 152) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0041494 k( 153) = ( 0.3981481 0.3981481 0.3981481), wk = 0.0041494 k( 154) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0041494 k( 155) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0041494 k( 156) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0041494 k( 157) = ( 0.4351852 0.4351852 0.4351852), wk = 0.0041494 k( 158) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0041494 k( 159) = ( 0.4537037 0.4537037 0.4537037), wk = 0.0041494 k( 160) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0041494 k( 161) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0041494 k( 162) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0041494 k( 163) = ( 0.4907407 0.4907407 0.4907407), wk = 0.0041494 k( 164) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041494 k( 165) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041494 k( 166) = ( 0.4886364 0.5000000 0.4886364), wk = 0.0041494 k( 167) = ( 0.4772727 0.5000000 0.4772727), wk = 0.0041494 k( 168) = ( 0.4659091 0.5000000 0.4659091), wk = 0.0041494 k( 169) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0041494 k( 170) = ( 0.4431818 0.5000000 0.4431818), wk = 0.0041494 k( 171) = ( 0.4318182 0.5000000 0.4318182), wk = 0.0041494 k( 172) = ( 0.4204545 0.5000000 0.4204545), wk = 0.0041494 k( 173) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0041494 k( 174) = ( 0.3977273 0.5000000 0.3977273), wk = 0.0041494 k( 175) = ( 0.3863636 0.5000000 0.3863636), wk = 0.0041494 k( 176) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0041494 k( 177) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0041494 k( 178) = ( 0.3522727 0.5000000 0.3522727), wk = 0.0041494 k( 179) = ( 0.3409091 0.5000000 0.3409091), wk = 0.0041494 k( 180) = ( 0.3295455 0.5000000 0.3295455), wk = 0.0041494 k( 181) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0041494 k( 182) = ( 0.3068182 0.5000000 0.3068182), wk = 0.0041494 k( 183) = ( 0.2954545 0.5000000 0.2954545), wk = 0.0041494 k( 184) = ( 0.2840909 0.5000000 0.2840909), wk = 0.0041494 k( 185) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0041494 k( 186) = ( 0.2613636 0.5000000 0.2613636), wk = 0.0041494 k( 187) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0041494 k( 188) = ( 0.2386364 0.5000000 0.2386364), wk = 0.0041494 k( 189) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0041494 k( 190) = ( 0.2159091 0.5000000 0.2159091), wk = 0.0041494 k( 191) = ( 0.2045454 0.5000000 0.2045454), wk = 0.0041494 k( 192) = ( 0.1931818 0.5000000 0.1931818), wk = 0.0041494 k( 193) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0041494 k( 194) = ( 0.1704546 0.5000000 0.1704546), wk = 0.0041494 k( 195) = ( 0.1590909 0.5000000 0.1590909), wk = 0.0041494 k( 196) = ( 0.1477273 0.5000000 0.1477273), wk = 0.0041494 k( 197) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0041494 k( 198) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0041494 k( 199) = ( 0.1136364 0.5000000 0.1136364), wk = 0.0041494 k( 200) = ( 0.1022727 0.5000000 0.1022727), wk = 0.0041494 k( 201) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0041494 k( 202) = ( 0.0795455 0.5000000 0.0795455), wk = 0.0041494 k( 203) = ( 0.0681818 0.5000000 0.0681818), wk = 0.0041494 k( 204) = ( 0.0568182 0.5000000 0.0568182), wk = 0.0041494 k( 205) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0041494 k( 206) = ( 0.0340909 0.5000000 0.0340909), wk = 0.0041494 k( 207) = ( 0.0227273 0.5000000 0.0227273), wk = 0.0041494 k( 208) = ( 0.0113636 0.5000000 0.0113636), wk = 0.0041494 k( 209) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0041494 k( 210) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0041494 k( 211) = ( 0.5000000 0.5000000 0.0161290), wk = 0.0041494 k( 212) = ( 0.5000000 0.5000000 0.0322581), wk = 0.0041494 k( 213) = ( 0.5000000 0.5000000 0.0483871), wk = 0.0041494 k( 214) = ( 0.5000000 0.5000000 0.0645161), wk = 0.0041494 k( 215) = ( 0.5000000 0.5000000 0.0806452), wk = 0.0041494 k( 216) = ( 0.5000000 0.5000000 0.0967742), wk = 0.0041494 k( 217) = ( 0.5000000 0.5000000 0.1129032), wk = 0.0041494 k( 218) = ( 0.5000000 0.5000000 0.1290323), wk = 0.0041494 k( 219) = ( 0.5000000 0.5000000 0.1451613), wk = 0.0041494 k( 220) = ( 0.5000000 0.5000000 0.1612903), wk = 0.0041494 k( 221) = ( 0.5000000 0.5000000 0.1774194), wk = 0.0041494 k( 222) = ( 0.5000000 0.5000000 0.1935484), wk = 0.0041494 k( 223) = ( 0.5000000 0.5000000 0.2096774), wk = 0.0041494 k( 224) = ( 0.5000000 0.5000000 0.2258064), wk = 0.0041494 k( 225) = ( 0.5000000 0.5000000 0.2419355), wk = 0.0041494 k( 226) = ( 0.5000000 0.5000000 0.2580645), wk = 0.0041494 k( 227) = ( 0.5000000 0.5000000 0.2741936), wk = 0.0041494 k( 228) = ( 0.5000000 0.5000000 0.2903226), wk = 0.0041494 k( 229) = ( 0.5000000 0.5000000 0.3064516), wk = 0.0041494 k( 230) = ( 0.5000000 0.5000000 0.3225807), wk = 0.0041494 k( 231) = ( 0.5000000 0.5000000 0.3387097), wk = 0.0041494 k( 232) = ( 0.5000000 0.5000000 0.3548387), wk = 0.0041494 k( 233) = ( 0.5000000 0.5000000 0.3709677), wk = 0.0041494 k( 234) = ( 0.5000000 0.5000000 0.3870968), wk = 0.0041494 k( 235) = ( 0.5000000 0.5000000 0.4032258), wk = 0.0041494 k( 236) = ( 0.5000000 0.5000000 0.4193548), wk = 0.0041494 k( 237) = ( 0.5000000 0.5000000 0.4354839), wk = 0.0041494 k( 238) = ( 0.5000000 0.5000000 0.4516129), wk = 0.0041494 k( 239) = ( 0.5000000 0.5000000 0.4677419), wk = 0.0041494 k( 240) = ( 0.5000000 0.5000000 0.4838710), wk = 0.0041494 k( 241) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041494 Dense grid: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 42499 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 296, 36) NL pseudopotentials 0.21 Mb ( 148, 92) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2436) G-vector shells 0.00 Mb ( 515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 296, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.10 Mb ( 92, 2, 36) The potential is recalculated from file : ./Zr2O.save/charge-density.dat Starting wfc are 88 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.4 secs Computing kpt #: 2 total cpu time spent up to now is 5.0 secs Computing kpt #: 3 total cpu time spent up to now is 5.7 secs Computing kpt #: 4 total cpu time spent up to now is 6.3 secs Computing kpt #: 5 total cpu time spent up to now is 7.0 secs Computing kpt #: 6 total cpu time spent up to now is 7.7 secs Computing kpt #: 7 total cpu time spent up to now is 8.6 secs Computing kpt #: 8 total cpu time spent up to now is 9.4 secs Computing kpt #: 9 total cpu time spent up to now is 10.3 secs Computing kpt #: 10 total cpu time spent up to now is 11.1 secs Computing kpt #: 11 total cpu time spent up to now is 11.7 secs Computing kpt #: 12 total cpu time spent up to now is 12.4 secs Computing kpt #: 13 total cpu time spent up to now is 13.0 secs Computing kpt #: 14 total cpu time spent up to now is 13.6 secs Computing kpt #: 15 total cpu time spent up to now is 14.3 secs Computing kpt #: 16 total cpu time spent up to now is 14.8 secs Computing kpt #: 17 total cpu time spent up to now is 15.4 secs Computing kpt #: 18 total cpu time spent up to now is 15.8 secs Computing kpt #: 19 total cpu time spent up to now is 16.3 secs Computing kpt #: 20 total cpu time spent up to now is 16.8 secs Computing kpt #: 21 total cpu time spent up to now is 17.3 secs Computing kpt #: 22 total cpu time spent up to now is 17.8 secs Computing kpt #: 23 total cpu time spent up to now is 18.3 secs Computing kpt #: 24 total cpu time spent up to now is 18.8 secs Computing kpt #: 25 total cpu time spent up to now is 19.3 secs Computing kpt #: 26 total cpu time spent up to now is 19.8 secs Computing kpt #: 27 total cpu time spent up to now is 20.3 secs Computing kpt #: 28 total cpu time spent up to now is 20.8 secs Computing kpt #: 29 total cpu time spent up to now is 21.4 secs Computing kpt #: 30 total cpu time spent up to now is 22.0 secs Computing kpt #: 31 total cpu time spent up to now is 22.5 secs Computing kpt #: 32 total cpu time spent up to now is 23.1 secs Computing kpt #: 33 total cpu time spent up to now is 23.7 secs Computing kpt #: 34 total cpu time spent up to now is 24.3 secs Computing kpt #: 35 total cpu time spent up to now is 24.9 secs Computing kpt #: 36 total cpu time spent up to now is 25.4 secs Computing kpt #: 37 total cpu time spent up to now is 26.0 secs Computing kpt #: 38 total cpu time spent up to now is 26.5 secs Computing kpt #: 39 total cpu time spent up to now is 27.1 secs Computing kpt #: 40 total cpu time spent up to now is 27.6 secs Computing kpt #: 41 total cpu time spent up to now is 28.1 secs Computing kpt #: 42 total cpu time spent up to now is 28.7 secs Computing kpt #: 43 total cpu time spent up to now is 29.2 secs Computing kpt #: 44 total cpu time spent up to now is 29.8 secs Computing kpt #: 45 total cpu time spent up to now is 30.3 secs Computing kpt #: 46 total cpu time spent up to now is 30.9 secs Computing kpt #: 47 total cpu time spent up to now is 31.5 secs Computing kpt #: 48 total cpu time spent up to now is 32.1 secs Computing kpt #: 49 total cpu time spent up to now is 32.7 secs Computing kpt #: 50 total cpu time spent up to now is 33.4 secs Computing kpt #: 51 total cpu time spent up to now is 34.0 secs Computing kpt #: 52 total cpu time spent up to now is 34.7 secs Computing kpt #: 53 total cpu time spent up to now is 35.4 secs Computing kpt #: 54 total cpu time spent up to now is 36.1 secs Computing kpt #: 55 total cpu time spent up to now is 36.9 secs Computing kpt #: 56 total cpu time spent up to now is 37.6 secs Computing kpt #: 57 total cpu time spent up to now is 38.3 secs Computing kpt #: 58 total cpu time spent up to now is 39.0 secs Computing kpt #: 59 total cpu time spent up to now is 39.8 secs Computing kpt #: 60 total cpu time spent up to now is 40.4 secs Computing kpt #: 61 total cpu time spent up to now is 41.1 secs Computing kpt #: 62 total cpu time spent up to now is 41.8 secs Computing kpt #: 63 total cpu time spent up to now is 42.4 secs Computing kpt #: 64 total cpu time spent up to now is 43.1 secs Computing kpt #: 65 total cpu time spent up to now is 43.8 secs Computing kpt #: 66 total cpu time spent up to now is 44.5 secs Computing kpt #: 67 total cpu time spent up to now is 45.2 secs Computing kpt #: 68 total cpu time spent up to now is 45.9 secs Computing kpt #: 69 total cpu time spent up to now is 46.6 secs Computing kpt #: 70 total cpu time spent up to now is 47.3 secs Computing kpt #: 71 total cpu time spent up to now is 48.0 secs Computing kpt #: 72 total cpu time spent up to now is 48.9 secs Computing kpt #: 73 total cpu time spent up to now is 49.8 secs Computing kpt #: 74 total cpu time spent up to now is 50.7 secs Computing kpt #: 75 total cpu time spent up to now is 51.8 secs Computing kpt #: 76 total cpu time spent up to now is 52.9 secs Computing kpt #: 77 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 54.2 secs Computing kpt #: 78 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 55.5 secs Computing kpt #: 79 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 56.8 secs Computing kpt #: 80 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 58.1 secs Computing kpt #: 81 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 59.4 secs Computing kpt #: 82 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 60.7 secs Computing kpt #: 83 total cpu time spent up to now is 61.7 secs Computing kpt #: 84 total cpu time spent up to now is 62.7 secs Computing kpt #: 85 total cpu time spent up to now is 63.6 secs Computing kpt #: 86 total cpu time spent up to now is 64.5 secs Computing kpt #: 87 total cpu time spent up to now is 65.3 secs Computing kpt #: 88 total cpu time spent up to now is 66.2 secs Computing kpt #: 89 total cpu time spent up to now is 67.0 secs Computing kpt #: 90 total cpu time spent up to now is 67.8 secs Computing kpt #: 91 total cpu time spent up to now is 68.7 secs Computing kpt #: 92 total cpu time spent up to now is 69.4 secs Computing kpt #: 93 total cpu time spent up to now is 70.2 secs Computing kpt #: 94 total cpu time spent up to now is 71.0 secs Computing kpt #: 95 total cpu time spent up to now is 71.9 secs Computing kpt #: 96 total cpu time spent up to now is 72.8 secs Computing kpt #: 97 total cpu time spent up to now is 73.6 secs Computing kpt #: 98 total cpu time spent up to now is 74.5 secs Computing kpt #: 99 total cpu time spent up to now is 75.4 secs Computing kpt #: 100 total cpu time spent up to now is 76.2 secs Computing kpt #: 101 total cpu time spent up to now is 77.3 secs Computing kpt #: 102 total cpu time spent up to now is 78.1 secs Computing kpt #: 103 total cpu time spent up to now is 79.0 secs Computing kpt #: 104 total cpu time spent up to now is 79.7 secs Computing kpt #: 105 total cpu time spent up to now is 80.4 secs Computing kpt #: 106 total cpu time spent up to now is 81.1 secs Computing kpt #: 107 total cpu time spent up to now is 81.7 secs Computing kpt #: 108 total cpu time spent up to now is 82.4 secs Computing kpt #: 109 total cpu time spent up to now is 83.1 secs Computing kpt #: 110 total cpu time spent up to now is 83.7 secs Computing kpt #: 111 total cpu time spent up to now is 84.3 secs Computing kpt #: 112 total cpu time spent up to now is 85.0 secs Computing kpt #: 113 total cpu time spent up to now is 85.6 secs Computing kpt #: 114 total cpu time spent up to now is 86.3 secs Computing kpt #: 115 total cpu time spent up to now is 87.0 secs Computing kpt #: 116 total cpu time spent up to now is 87.8 secs Computing kpt #: 117 total cpu time spent up to now is 88.6 secs Computing kpt #: 118 total cpu time spent up to now is 89.4 secs Computing kpt #: 119 total cpu time spent up to now is 90.1 secs Computing kpt #: 120 total cpu time spent up to now is 91.0 secs Computing kpt #: 121 total cpu time spent up to now is 91.9 secs Computing kpt #: 122 total cpu time spent up to now is 92.8 secs Computing kpt #: 123 total cpu time spent up to now is 93.6 secs Computing kpt #: 124 total cpu time spent up to now is 94.6 secs Computing kpt #: 125 total cpu time spent up to now is 95.4 secs Computing kpt #: 126 total cpu time spent up to now is 96.3 secs Computing kpt #: 127 total cpu time spent up to now is 97.3 secs Computing kpt #: 128 total cpu time spent up to now is 98.1 secs Computing kpt #: 129 total cpu time spent up to now is 99.1 secs Computing kpt #: 130 total cpu time spent up to now is 100.0 secs Computing kpt #: 131 total cpu time spent up to now is 100.9 secs Computing kpt #: 132 total cpu time spent up to now is 101.7 secs Computing kpt #: 133 total cpu time spent up to now is 102.5 secs Computing kpt #: 134 total cpu time spent up to now is 103.2 secs Computing kpt #: 135 total cpu time spent up to now is 103.9 secs Computing kpt #: 136 total cpu time spent up to now is 104.6 secs Computing kpt #: 137 total cpu time spent up to now is 105.2 secs Computing kpt #: 138 total cpu time spent up to now is 105.9 secs Computing kpt #: 139 total cpu time spent up to now is 106.5 secs Computing kpt #: 140 total cpu time spent up to now is 107.2 secs Computing kpt #: 141 total cpu time spent up to now is 107.9 secs Computing kpt #: 142 total cpu time spent up to now is 108.5 secs Computing kpt #: 143 total cpu time spent up to now is 109.2 secs Computing kpt #: 144 total cpu time spent up to now is 109.9 secs Computing kpt #: 145 total cpu time spent up to now is 110.6 secs Computing kpt #: 146 total cpu time spent up to now is 111.3 secs Computing kpt #: 147 total cpu time spent up to now is 112.3 secs Computing kpt #: 148 total cpu time spent up to now is 113.6 secs Computing kpt #: 149 total cpu time spent up to now is 114.3 secs Computing kpt #: 150 total cpu time spent up to now is 115.2 secs Computing kpt #: 151 total cpu time spent up to now is 115.9 secs Computing kpt #: 152 total cpu time spent up to now is 116.6 secs Computing kpt #: 153 total cpu time spent up to now is 117.4 secs Computing kpt #: 154 total cpu time spent up to now is 118.1 secs Computing kpt #: 155 total cpu time spent up to now is 118.8 secs Computing kpt #: 156 total cpu time spent up to now is 119.5 secs Computing kpt #: 157 total cpu time spent up to now is 120.2 secs Computing kpt #: 158 total cpu time spent up to now is 120.9 secs Computing kpt #: 159 total cpu time spent up to now is 121.6 secs Computing kpt #: 160 total cpu time spent up to now is 122.4 secs Computing kpt #: 161 total cpu time spent up to now is 123.1 secs Computing kpt #: 162 total cpu time spent up to now is 123.9 secs Computing kpt #: 163 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 125.0 secs Computing kpt #: 164 total cpu time spent up to now is 125.6 secs Computing kpt #: 165 total cpu time spent up to now is 126.2 secs Computing kpt #: 166 total cpu time spent up to now is 127.0 secs Computing kpt #: 167 total cpu time spent up to now is 127.7 secs Computing kpt #: 168 total cpu time spent up to now is 128.4 secs Computing kpt #: 169 total cpu time spent up to now is 129.1 secs Computing kpt #: 170 total cpu time spent up to now is 129.8 secs Computing kpt #: 171 total cpu time spent up to now is 130.5 secs Computing kpt #: 172 total cpu time spent up to now is 131.2 secs Computing kpt #: 173 total cpu time spent up to now is 131.9 secs Computing kpt #: 174 total cpu time spent up to now is 132.7 secs Computing kpt #: 175 total cpu time spent up to now is 133.3 secs Computing kpt #: 176 total cpu time spent up to now is 134.0 secs Computing kpt #: 177 total cpu time spent up to now is 134.6 secs Computing kpt #: 178 total cpu time spent up to now is 135.2 secs Computing kpt #: 179 total cpu time spent up to now is 135.9 secs Computing kpt #: 180 total cpu time spent up to now is 136.5 secs Computing kpt #: 181 total cpu time spent up to now is 137.2 secs Computing kpt #: 182 total cpu time spent up to now is 137.8 secs Computing kpt #: 183 total cpu time spent up to now is 138.5 secs Computing kpt #: 184 total cpu time spent up to now is 139.2 secs Computing kpt #: 185 total cpu time spent up to now is 139.9 secs Computing kpt #: 186 total cpu time spent up to now is 140.6 secs Computing kpt #: 187 total cpu time spent up to now is 141.4 secs Computing kpt #: 188 total cpu time spent up to now is 142.1 secs Computing kpt #: 189 total cpu time spent up to now is 142.9 secs Computing kpt #: 190 total cpu time spent up to now is 143.6 secs Computing kpt #: 191 total cpu time spent up to now is 144.7 secs Computing kpt #: 192 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 145.9 secs Computing kpt #: 193 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 147.1 secs Computing kpt #: 194 total cpu time spent up to now is 148.0 secs Computing kpt #: 195 total cpu time spent up to now is 148.7 secs Computing kpt #: 196 total cpu time spent up to now is 149.4 secs Computing kpt #: 197 total cpu time spent up to now is 150.0 secs Computing kpt #: 198 total cpu time spent up to now is 150.6 secs Computing kpt #: 199 total cpu time spent up to now is 151.1 secs Computing kpt #: 200 total cpu time spent up to now is 151.6 secs Computing kpt #: 201 total cpu time spent up to now is 152.2 secs Computing kpt #: 202 total cpu time spent up to now is 152.7 secs Computing kpt #: 203 total cpu time spent up to now is 153.2 secs Computing kpt #: 204 total cpu time spent up to now is 153.8 secs Computing kpt #: 205 total cpu time spent up to now is 154.4 secs Computing kpt #: 206 total cpu time spent up to now is 154.9 secs Computing kpt #: 207 total cpu time spent up to now is 155.5 secs Computing kpt #: 208 total cpu time spent up to now is 156.1 secs Computing kpt #: 209 total cpu time spent up to now is 156.6 secs Computing kpt #: 210 total cpu time spent up to now is 157.3 secs Computing kpt #: 211 total cpu time spent up to now is 158.0 secs Computing kpt #: 212 total cpu time spent up to now is 158.8 secs Computing kpt #: 213 total cpu time spent up to now is 159.9 secs Computing kpt #: 214 total cpu time spent up to now is 161.1 secs Computing kpt #: 215 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 162.3 secs Computing kpt #: 216 total cpu time spent up to now is 163.1 secs Computing kpt #: 217 total cpu time spent up to now is 163.7 secs Computing kpt #: 218 total cpu time spent up to now is 164.3 secs Computing kpt #: 219 total cpu time spent up to now is 165.0 secs Computing kpt #: 220 total cpu time spent up to now is 165.7 secs Computing kpt #: 221 total cpu time spent up to now is 166.4 secs Computing kpt #: 222 total cpu time spent up to now is 167.1 secs Computing kpt #: 223 total cpu time spent up to now is 167.8 secs Computing kpt #: 224 total cpu time spent up to now is 168.7 secs Computing kpt #: 225 total cpu time spent up to now is 169.6 secs Computing kpt #: 226 total cpu time spent up to now is 170.9 secs Computing kpt #: 227 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 172.3 secs Computing kpt #: 228 total cpu time spent up to now is 173.5 secs Computing kpt #: 229 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 174.7 secs Computing kpt #: 230 total cpu time spent up to now is 175.7 secs Computing kpt #: 231 total cpu time spent up to now is 176.7 secs Computing kpt #: 232 total cpu time spent up to now is 177.8 secs Computing kpt #: 233 total cpu time spent up to now is 178.7 secs Computing kpt #: 234 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 179.9 secs Computing kpt #: 235 total cpu time spent up to now is 180.7 secs Computing kpt #: 236 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 181.9 secs Computing kpt #: 237 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 183.1 secs Computing kpt #: 238 total cpu time spent up to now is 183.9 secs Computing kpt #: 239 total cpu time spent up to now is 184.7 secs Computing kpt #: 240 total cpu time spent up to now is 185.2 secs Computing kpt #: 241 total cpu time spent up to now is 185.8 secs ethr = 3.57E-08, avg # of iterations = 53.6 total cpu time spent up to now is 185.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5377 PWs) bands (ev): -13.3754 -13.3754 -12.5991 -12.5991 -0.0653 -0.0653 -0.0549 -0.0549 -0.0549 -0.0549 2.0662 2.0662 2.0662 2.0662 2.0795 2.0795 2.3982 2.3982 5.0339 5.0339 5.0339 5.0339 5.2505 5.2505 5.2616 5.2616 5.2616 5.2616 7.9901 7.9901 7.9901 7.9901 8.4711 8.4711 8.4711 8.4711 k = 0.0000 0.0161-0.0000 ( 5337 PWs) bands (ev): -13.3750 -13.3750 -12.5996 -12.5996 -0.0644 -0.0644 -0.0540 -0.0540 -0.0539 -0.0539 2.0624 2.0624 2.0645 2.0645 2.0769 2.0769 2.4031 2.4031 5.0350 5.0350 5.0360 5.0360 5.2518 5.2518 5.2624 5.2624 5.2639 5.2639 7.9842 7.9842 7.9846 7.9846 8.4698 8.4698 8.4715 8.4715 k = 0.0000 0.0323-0.0000 ( 5329 PWs) bands (ev): -13.3735 -13.3735 -12.6012 -12.6012 -0.0614 -0.0614 -0.0513 -0.0513 -0.0509 -0.0509 2.0503 2.0503 2.0593 2.0593 2.0704 2.0704 2.4169 2.4169 5.0380 5.0380 5.0422 5.0422 5.2542 5.2542 5.2666 5.2666 5.2709 5.2709 7.9666 7.9666 7.9683 7.9683 8.4659 8.4659 8.4727 8.4728 k = 0.0000 0.0484-0.0000 ( 5325 PWs) bands (ev): -13.3712 -13.3712 -12.6039 -12.6039 -0.0566 -0.0566 -0.0467 -0.0467 -0.0458 -0.0458 2.0305 2.0305 2.0508 2.0508 2.0610 2.0610 2.4382 2.4382 5.0431 5.0431 5.0524 5.0524 5.2549 5.2549 5.2766 5.2766 5.2824 5.2824 7.9382 7.9382 7.9418 7.9418 8.4593 8.4593 8.4745 8.4745 k = 0.0000 0.0645-0.0000 ( 5329 PWs) bands (ev): -13.3679 -13.3679 -12.6076 -12.6076 -0.0498 -0.0498 -0.0403 -0.0403 -0.0387 -0.0387 2.0050 2.0050 2.0389 2.0389 2.0486 2.0486 2.4652 2.4652 5.0502 5.0502 5.0667 5.0667 5.2540 5.2540 5.2922 5.2922 5.2985 5.2985 7.8999 7.8999 7.9059 7.9059 8.4500 8.4500 8.4762 8.4763 k = 0.0000 0.0806-0.0000 ( 5329 PWs) bands (ev): -13.3638 -13.3638 -12.6123 -12.6123 -0.0413 -0.0413 -0.0322 -0.0322 -0.0295 -0.0295 1.9753 1.9753 2.0239 2.0239 2.0333 2.0333 2.4966 2.4966 5.0593 5.0593 5.0848 5.0848 5.2522 5.2522 5.3126 5.3126 5.3190 5.3190 7.8530 7.8530 7.8616 7.8616 8.4378 8.4378 8.4764 8.4764 k = 0.0000 0.0968-0.0000 ( 5321 PWs) bands (ev): -13.3587 -13.3587 -12.6181 -12.6181 -0.0309 -0.0309 -0.0223 -0.0223 -0.0183 -0.0183 1.9426 1.9426 2.0058 2.0058 2.0150 2.0150 2.5315 2.5315 5.0705 5.0705 5.1068 5.1068 5.2494 5.2494 5.3374 5.3374 5.3437 5.3437 7.7988 7.7988 7.8102 7.8102 8.4228 8.4228 8.4711 8.4712 k = 0.0000 0.1129-0.0000 ( 5321 PWs) bands (ev): -13.3526 -13.3526 -12.6248 -12.6248 -0.0188 -0.0188 -0.0106 -0.0106 -0.0050 -0.0050 1.9074 1.9074 1.9849 1.9849 1.9938 1.9938 2.5693 2.5693 5.0837 5.0837 5.1325 5.1325 5.2454 5.2454 5.3665 5.3665 5.3726 5.3726 7.7384 7.7384 7.7529 7.7529 8.4049 8.4049 8.4539 8.4539 k = 0.0000 0.1290-0.0000 ( 5313 PWs) bands (ev): -13.3458 -13.3458 -12.6326 -12.6326 -0.0051 -0.0051 0.0027 0.0027 0.0103 0.0103 1.8704 1.8704 1.9612 1.9612 1.9699 1.9699 2.6097 2.6097 5.0989 5.0989 5.1617 5.1617 5.2400 5.2400 5.3996 5.3996 5.4054 5.4054 7.6731 7.6731 7.6910 7.6910 8.3842 8.3842 8.4228 8.4228 k = 0.0000 0.1452-0.0000 ( 5301 PWs) bands (ev): -13.3380 -13.3380 -12.6413 -12.6413 0.0103 0.0103 0.0177 0.0177 0.0277 0.0277 1.8317 1.8317 1.9350 1.9350 1.9435 1.9435 2.6525 2.6525 5.1161 5.1161 5.1943 5.1943 5.2329 5.2329 5.4365 5.4365 5.4420 5.4420 7.6038 7.6038 7.6257 7.6257 8.3608 8.3608 8.3821 8.3821 k = 0.0000 0.1613-0.0000 ( 5317 PWs) bands (ev): -13.3294 -13.3294 -12.6509 -12.6509 0.0272 0.0272 0.0342 0.0342 0.0471 0.0471 1.7916 1.7916 1.9066 1.9066 1.9148 1.9148 2.6977 2.6977 5.1353 5.1353 5.2237 5.2237 5.2301 5.2301 5.4770 5.4770 5.4822 5.4822 7.5315 7.5315 7.5582 7.5582 8.3348 8.3348 8.3351 8.3351 k = 0.0000 0.1774-0.0000 ( 5317 PWs) bands (ev): -13.3199 -13.3199 -12.6615 -12.6615 0.0457 0.0457 0.0523 0.0523 0.0684 0.0684 1.7504 1.7504 1.8760 1.8760 1.8840 1.8840 2.7450 2.7450 5.1565 5.1565 5.2120 5.2120 5.2690 5.2690 5.5209 5.5209 5.5257 5.5257 7.4568 7.4568 7.4896 7.4896 8.2835 8.2835 8.3063 8.3063 k = 0.0000 0.1935-0.0000 ( 5306 PWs) bands (ev): -13.3096 -13.3096 -12.6729 -12.6729 0.0655 0.0655 0.0719 0.0719 0.0916 0.0916 1.7080 1.7080 1.8436 1.8436 1.8514 1.8514 2.7946 2.7946 5.1791 5.1791 5.1980 5.1980 5.3107 5.3107 5.5680 5.5680 5.5724 5.5724 7.3804 7.3804 7.4210 7.4210 8.2287 8.2287 8.2755 8.2755 k = 0.0000 0.2097-0.0000 ( 5290 PWs) bands (ev): -13.2986 -13.2986 -12.6852 -12.6852 0.0868 0.0868 0.0928 0.0928 0.1167 0.1167 1.6646 1.6646 1.8096 1.8096 1.8171 1.8171 2.8465 2.8465 5.1782 5.1782 5.2061 5.2061 5.3552 5.3552 5.6180 5.6180 5.6221 5.6221 7.3028 7.3028 7.3534 7.3534 8.1714 8.1714 8.2426 8.2426 k = 0.0000 0.2258-0.0000 ( 5282 PWs) bands (ev): -13.2867 -13.2867 -12.6982 -12.6982 0.1093 0.1093 0.1151 0.1151 0.1435 0.1435 1.6204 1.6204 1.7742 1.7742 1.7814 1.7814 2.9006 2.9006 5.1566 5.1566 5.2329 5.2329 5.4022 5.4022 5.6708 5.6708 5.6744 5.6744 7.2245 7.2245 7.2875 7.2875 8.1124 8.1124 8.2077 8.2077 k = 0.0000 0.2419-0.0000 ( 5282 PWs) bands (ev): -13.2741 -13.2741 -12.7120 -12.7120 0.1330 0.1330 0.1385 0.1385 0.1721 0.1721 1.5753 1.5753 1.7377 1.7377 1.7446 1.7446 2.9569 2.9569 5.1304 5.1304 5.2621 5.2621 5.4515 5.4515 5.7260 5.7260 5.7291 5.7291 7.1458 7.1458 7.2242 7.2242 8.0525 8.0525 8.1711 8.1711 k = 0.0000 0.2581-0.0000 ( 5278 PWs) bands (ev): -13.2608 -13.2608 -12.7266 -12.7266 0.1578 0.1578 0.1630 0.1630 0.2023 0.2023 1.5296 1.5296 1.7003 1.7003 1.7069 1.7069 3.0155 3.0155 5.0995 5.0995 5.2934 5.2934 5.5031 5.5031 5.7833 5.7833 5.7860 5.7860 7.0671 7.0671 7.1638 7.1638 7.9923 7.9923 8.1330 8.1330 k = 0.0000 0.2742-0.0000 ( 5282 PWs) bands (ev): -13.2468 -13.2468 -12.7418 -12.7418 0.1835 0.1835 0.1884 0.1884 0.2342 0.2342 1.4831 1.4831 1.6623 1.6623 1.6685 1.6685 3.0762 3.0762 5.0635 5.0635 5.3267 5.3267 5.5566 5.5566 5.8425 5.8425 5.8447 5.8447 6.9886 6.9886 7.1068 7.1068 7.9327 7.9327 8.0936 8.0936 k = 0.0000 0.2903-0.0000 ( 5290 PWs) bands (ev): -13.2322 -13.2322 -12.7577 -12.7577 0.2100 0.2100 0.2145 0.2145 0.2675 0.2675 1.4362 1.4362 1.6239 1.6239 1.6298 1.6298 3.1392 3.1392 5.0224 5.0224 5.3619 5.3619 5.6119 5.6119 5.9032 5.9032 5.9050 5.9050 6.9105 6.9105 7.0533 7.0533 7.8743 7.8743 8.0532 8.0532 k = 0.0000 0.3065-0.0000 ( 5274 PWs) bands (ev): -13.2169 -13.2169 -12.7741 -12.7741 0.2370 0.2370 0.2413 0.2413 0.3024 0.3024 1.3887 1.3887 1.5855 1.5855 1.5910 1.5910 3.2044 3.2044 4.9760 4.9760 5.3992 5.3992 5.6689 5.6689 5.9650 5.9650 5.9663 5.9663 6.8330 6.8330 7.0031 7.0031 7.8181 7.8181 8.0120 8.0120 k = 0.0000 0.3226-0.0000 ( 5282 PWs) bands (ev): -13.2011 -13.2011 -12.7911 -12.7911 0.2644 0.2644 0.2683 0.2683 0.3387 0.3387 1.3408 1.3408 1.5474 1.5474 1.5525 1.5525 3.2717 3.2717 4.9244 4.9244 5.4384 5.4384 5.7274 5.7274 6.0274 6.0274 6.0284 6.0284 6.7563 6.7563 6.9559 6.9559 7.7648 7.7648 7.9703 7.9703 k = 0.0000 0.3387-0.0000 ( 5290 PWs) bands (ev): -13.1847 -13.1847 -12.8086 -12.8086 0.2919 0.2919 0.2955 0.2955 0.3762 0.3762 1.2926 1.2926 1.5098 1.5098 1.5145 1.5145 3.3410 3.3410 4.8677 4.8677 5.4795 5.4795 5.7872 5.7872 6.0900 6.0900 6.0907 6.0907 6.6806 6.6806 6.9109 6.9109 7.7155 7.7155 7.9284 7.9284 k = 0.0000 0.3548-0.0000 ( 5282 PWs) bands (ev): -13.1678 -13.1678 -12.8265 -12.8265 0.3192 0.3192 0.3225 0.3225 0.4151 0.4151 1.2442 1.2442 1.4733 1.4733 1.4775 1.4775 3.4124 3.4124 4.8064 4.8064 5.5226 5.5226 5.8481 5.8481 6.1521 6.1521 6.1525 6.1525 6.6060 6.6060 6.8673 6.8673 7.6711 7.6711 7.8867 7.8867 k = 0.0000 0.3710-0.0000 ( 5290 PWs) bands (ev): -13.1504 -13.1504 -12.8448 -12.8448 0.3460 0.3460 0.3489 0.3489 0.4551 0.4551 1.1956 1.1956 1.4382 1.4382 1.4420 1.4420 3.4856 3.4856 4.7407 4.7407 5.5677 5.5677 5.9099 5.9099 6.2130 6.2130 6.2131 6.2131 6.5325 6.5325 6.8242 6.8242 7.6324 7.6324 7.8453 7.8453 k = 0.0000 0.3871-0.0000 ( 5290 PWs) bands (ev): -13.1326 -13.1326 -12.8635 -12.8635 0.3717 0.3717 0.3743 0.3743 0.4963 0.4963 1.1468 1.1468 1.4049 1.4049 1.4083 1.4083 3.5605 3.5605 4.6712 4.6712 5.6146 5.6146 5.9724 5.9724 6.2716 6.2716 6.2716 6.2716 6.4605 6.4605 6.7806 6.7806 7.6004 7.6004 7.8047 7.8047 k = 0.0000 0.4032-0.0000 ( 5286 PWs) bands (ev): -13.1144 -13.1144 -12.8825 -12.8825 0.3960 0.3960 0.3982 0.3982 0.5385 0.5385 1.0981 1.0981 1.3742 1.3742 1.3771 1.3771 3.6371 3.6371 4.5984 4.5984 5.6635 5.6635 6.0355 6.0355 6.3260 6.3260 6.3270 6.3270 6.3908 6.3908 6.7357 6.7357 7.5755 7.5755 7.7653 7.7653 k = 0.0000 0.4194-0.0000 ( 5306 PWs) bands (ev): -13.0958 -13.0958 -12.9017 -12.9017 0.4182 0.4182 0.4200 0.4200 0.5816 0.5816 1.0493 1.0493 1.3464 1.3464 1.3489 1.3489 3.7152 3.7152 4.5228 4.5228 5.7142 5.7142 6.0988 6.0988 6.3177 6.3177 6.3776 6.3776 6.3810 6.3810 6.6889 6.6889 7.5582 7.5582 7.7274 7.7274 k = 0.0000 0.4355-0.0000 ( 5306 PWs) bands (ev): -13.0770 -13.0770 -12.9211 -12.9211 0.4377 0.4377 0.4392 0.4392 0.6257 0.6257 1.0008 1.0008 1.3224 1.3224 1.3244 1.3244 3.7946 3.7946 4.4449 4.4449 5.7668 5.7668 6.1620 6.1620 6.2509 6.2509 6.4219 6.4219 6.4253 6.4253 6.6400 6.6400 7.5486 7.5486 7.6916 7.6916 k = 0.0000 0.4516-0.0000 ( 5310 PWs) bands (ev): -13.0579 -13.0579 -12.9406 -12.9406 0.4538 0.4538 0.4550 0.4550 0.6705 0.6705 0.9524 0.9524 1.3029 1.3029 1.3043 1.3043 3.8750 3.8750 4.3653 4.3653 5.8212 5.8212 6.1844 6.1844 6.2253 6.2253 6.4573 6.4573 6.4632 6.4632 6.5897 6.5897 7.5464 7.5464 7.6583 7.6583 k = 0.0000 0.4677-0.0000 ( 5318 PWs) bands (ev): -13.0386 -13.0386 -12.9602 -12.9602 0.4660 0.4660 0.4668 0.4668 0.7161 0.7161 0.9043 0.9043 1.2884 1.2884 1.2893 1.2893 3.9564 3.9564 4.2843 4.2843 5.8774 5.8774 6.1198 6.1198 6.2875 6.2875 6.4781 6.4781 6.4923 6.4923 6.5422 6.5422 7.5512 7.5512 7.6281 7.6281 k = 0.0000 0.4839-0.0000 ( 5310 PWs) bands (ev): -13.0191 -13.0191 -12.9799 -12.9799 0.4737 0.4737 0.4740 0.4740 0.7623 0.7623 0.8565 0.8565 1.2795 1.2795 1.2800 1.2800 4.0383 4.0383 4.2026 4.2026 5.9355 5.9355 6.0567 6.0567 6.3485 6.3485 6.4593 6.4593 6.5113 6.5113 6.5212 6.5212 7.5624 7.5624 7.6016 7.6016 k = 0.0000 0.5000-0.0000 ( 5294 PWs) bands (ev): -12.9995 -12.9995 -12.9995 -12.9995 0.4764 0.4764 0.4764 0.4764 0.8092 0.8092 0.8092 0.8092 1.2767 1.2767 1.2767 1.2767 4.1205 4.1205 4.1205 4.1205 5.9952 5.9952 5.9952 5.9952 6.4073 6.4073 6.4073 6.4073 6.5197 6.5197 6.5197 6.5197 7.5795 7.5795 7.5795 7.5795 k = 0.0000 0.5000-0.0000 ( 5294 PWs) bands (ev): -12.9995 -12.9995 -12.9995 -12.9995 0.4764 0.4764 0.4764 0.4764 0.8092 0.8092 0.8092 0.8092 1.2767 1.2767 1.2767 1.2767 4.1205 4.1205 4.1205 4.1205 5.9952 5.9952 5.9952 5.9952 6.4073 6.4073 6.4073 6.4073 6.5197 6.5197 6.5197 6.5197 7.5795 7.5795 7.5795 7.5795 k = 0.0161 0.5000-0.0000 ( 5314 PWs) bands (ev): -12.9995 -12.9995 -12.9995 -12.9995 0.4745 0.4745 0.4756 0.4756 0.8099 0.8099 0.8104 0.8104 1.2765 1.2765 1.2782 1.2782 4.1211 4.1211 4.1220 4.1220 5.9942 5.9942 5.9951 5.9951 6.4040 6.4040 6.4080 6.4080 6.5173 6.5173 6.5229 6.5229 7.5797 7.5797 7.5805 7.5805 k = 0.0323 0.5000-0.0000 ( 5326 PWs) bands (ev): -12.9995 -12.9995 -12.9995 -12.9995 0.4702 0.4702 0.4724 0.4724 0.8125 0.8125 0.8136 0.8136 1.2776 1.2776 1.2812 1.2812 4.1239 4.1239 4.1258 4.1258 5.9918 5.9918 5.9936 5.9936 6.3984 6.3984 6.4061 6.4061 6.5161 6.5161 6.5267 6.5267 7.5811 7.5811 7.5828 7.5828 k = 0.0484 0.5000-0.0000 ( 5318 PWs) bands (ev): -12.9995 -12.9995 -12.9994 -12.9994 0.4636 0.4636 0.4668 0.4668 0.8168 0.8168 0.8185 0.8185 1.2802 1.2802 1.2855 1.2855 4.1289 4.1289 4.1317 4.1317 5.9882 5.9882 5.9908 5.9908 6.3911 6.3911 6.4016 6.4016 6.5161 6.5161 6.5310 6.5310 7.5837 7.5837 7.5863 7.5863 k = 0.0645 0.5000-0.0000 ( 5318 PWs) bands (ev): -12.9995 -12.9995 -12.9994 -12.9994 0.4550 0.4550 0.4592 0.4592 0.8226 0.8226 0.8248 0.8248 1.2842 1.2842 1.2911 1.2911 4.1362 4.1362 4.1398 4.1398 5.9830 5.9830 5.9865 5.9865 6.3825 6.3825 6.3952 6.3952 6.5172 6.5172 6.5355 6.5355 7.5874 7.5874 7.5908 7.5908 k = 0.0806 0.5000-0.0000 ( 5322 PWs) bands (ev): -12.9994 -12.9994 -12.9993 -12.9993 0.4448 0.4448 0.4499 0.4499 0.8293 0.8293 0.8322 0.8322 1.2895 1.2895 1.2980 1.2980 4.1456 4.1456 4.1500 4.1500 5.9762 5.9762 5.9805 5.9805 6.3733 6.3733 6.3874 6.3874 6.5193 6.5193 6.5403 6.5403 7.5921 7.5921 7.5963 7.5963 k = 0.0968 0.5000-0.0000 ( 5314 PWs) bands (ev): -12.9993 -12.9993 -12.9992 -12.9992 0.4334 0.4334 0.4392 0.4392 0.8368 0.8368 0.8402 0.8402 1.2962 1.2962 1.3060 1.3060 4.1572 4.1572 4.1625 4.1625 5.9674 5.9674 5.9725 5.9725 6.3641 6.3641 6.3790 6.3790 6.5223 6.5223 6.5453 6.5453 7.5974 7.5974 7.6025 7.6025 k = 0.1129 0.5000-0.0000 ( 5306 PWs) bands (ev): -12.9993 -12.9993 -12.9991 -12.9991 0.4210 0.4210 0.4274 0.4274 0.8448 0.8448 0.8487 0.8487 1.3041 1.3041 1.3152 1.3152 4.1710 4.1710 4.1771 4.1771 5.9564 5.9564 5.9623 5.9623 6.3554 6.3554 6.3709 6.3709 6.5261 6.5261 6.5505 6.5505 7.6033 7.6033 7.6092 7.6092 k = 0.1290 0.5000-0.0000 ( 5306 PWs) bands (ev): -12.9992 -12.9992 -12.9990 -12.9990 0.4080 0.4080 0.4149 0.4149 0.8528 0.8528 0.8573 0.8573 1.3132 1.3132 1.3254 1.3254 4.1870 4.1870 4.1938 4.1938 5.9431 5.9431 5.9496 5.9496 6.3480 6.3480 6.3636 6.3636 6.5307 6.5307 6.5561 6.5561 7.6094 7.6094 7.6162 7.6162 k = 0.1452 0.5000-0.0000 ( 5306 PWs) bands (ev): -12.9991 -12.9991 -12.9989 -12.9989 0.3947 0.3947 0.4020 0.4020 0.8608 0.8608 0.8658 0.8658 1.3235 1.3235 1.3366 1.3366 4.2051 4.2051 4.2126 4.2126 5.9271 5.9271 5.9342 5.9342 6.3424 6.3424 6.3580 6.3580 6.5360 6.5360 6.5620 6.5620 7.6156 7.6156 7.6234 7.6234 k = 0.1613 0.5000-0.0000 ( 5312 PWs) bands (ev): -12.9990 -12.9990 -12.9988 -12.9988 0.3811 0.3811 0.3887 0.3887 0.8686 0.8686 0.8739 0.8739 1.3347 1.3347 1.3485 1.3485 4.2254 4.2254 4.2336 4.2336 5.9084 5.9084 5.9161 5.9161 6.3390 6.3390 6.3545 6.3545 6.5421 6.5421 6.5684 6.5684 7.6215 7.6215 7.6303 7.6303 k = 0.1774 0.5000-0.0000 ( 5312 PWs) bands (ev): -12.9989 -12.9989 -12.9986 -12.9986 0.3676 0.3676 0.3755 0.3755 0.8761 0.8761 0.8816 0.8816 1.3467 1.3467 1.3611 1.3611 4.2478 4.2478 4.2566 4.2566 5.8870 5.8870 5.8952 5.8952 6.3381 6.3381 6.3535 6.3535 6.5489 6.5489 6.5753 6.5753 7.6269 7.6269 7.6368 7.6368 k = 0.1935 0.5000-0.0000 ( 5316 PWs) bands (ev): -12.9987 -12.9987 -12.9985 -12.9985 0.3543 0.3543 0.3623 0.3623 0.8831 0.8831 0.8888 0.8888 1.3595 1.3595 1.3741 1.3741 4.2724 4.2724 4.2817 4.2817 5.8630 5.8630 5.8716 5.8716 6.3400 6.3400 6.3552 6.3552 6.5565 6.5565 6.5827 6.5827 7.6315 7.6315 7.6426 7.6426 k = 0.2097 0.5000-0.0000 ( 5314 PWs) bands (ev): -12.9986 -12.9986 -12.9983 -12.9983 0.3413 0.3413 0.3493 0.3493 0.8896 0.8896 0.8954 0.8954 1.3728 1.3728 1.3876 1.3876 4.2989 4.2989 4.3087 4.3087 5.8366 5.8366 5.8455 5.8455 6.3446 6.3446 6.3596 6.3596 6.5648 6.5648 6.5907 6.5907 7.6350 7.6350 7.6473 7.6473 k = 0.2258 0.5000-0.0000 ( 5326 PWs) bands (ev): -12.9985 -12.9985 -12.9982 -12.9982 0.3286 0.3286 0.3366 0.3366 0.8957 0.8957 0.9015 0.9015 1.3865 1.3865 1.4012 1.4012 4.3275 4.3275 4.3376 4.3376 5.8079 5.8079 5.8170 5.8170 6.3521 6.3521 6.3669 6.3669 6.5739 6.5739 6.5993 6.5993 7.6370 7.6370 7.6508 7.6508 k = 0.2419 0.5000-0.0000 ( 5320 PWs) bands (ev): -12.9983 -12.9983 -12.9981 -12.9981 0.3165 0.3165 0.3244 0.3244 0.9012 0.9012 0.9069 0.9069 1.4003 1.4003 1.4149 1.4149 4.3579 4.3579 4.3685 4.3685 5.7772 5.7772 5.7865 5.7865 6.3623 6.3623 6.3769 6.3769 6.5838 6.5838 6.6084 6.6084 7.6374 7.6374 7.6526 7.6526 k = 0.2581 0.5000-0.0000 ( 5320 PWs) bands (ev): -12.9982 -12.9982 -12.9979 -12.9979 0.3049 0.3049 0.3126 0.3126 0.9062 0.9062 0.9118 0.9118 1.4142 1.4142 1.4285 1.4285 4.3902 4.3902 4.4011 4.4011 5.7448 5.7448 5.7543 5.7543 6.3750 6.3750 6.3894 6.3894 6.5943 6.5943 6.6181 6.6181 7.6358 7.6358 7.6526 7.6526 k = 0.2742 0.5000-0.0000 ( 5320 PWs) bands (ev): -12.9980 -12.9980 -12.9978 -12.9978 0.2939 0.2939 0.3014 0.3014 0.9108 0.9108 0.9161 0.9161 1.4280 1.4280 1.4418 1.4418 4.4243 4.4243 4.4353 4.4353 5.7109 5.7109 5.7204 5.7204 6.3902 6.3902 6.4043 6.4043 6.6055 6.6055 6.6283 6.6283 7.6318 7.6318 7.6502 7.6502 k = 0.2903 0.5000-0.0000 ( 5318 PWs) bands (ev): -12.9979 -12.9979 -12.9977 -12.9977 0.2836 0.2836 0.2908 0.2908 0.9148 0.9148 0.9199 0.9199 1.4415 1.4415 1.4547 1.4547 4.4599 4.4599 4.4711 4.4711 5.6757 5.6757 5.6853 5.6853 6.4075 6.4075 6.4214 6.4214 6.6173 6.6173 6.6389 6.6389 7.6252 7.6252 7.6453 7.6453 k = 0.3065 0.5000-0.0000 ( 5308 PWs) bands (ev): -12.9978 -12.9978 -12.9975 -12.9975 0.2740 0.2740 0.2809 0.2809 0.9185 0.9185 0.9232 0.9232 1.4546 1.4546 1.4671 1.4671 4.4970 4.4970 4.5083 4.5083 5.6394 5.6394 5.6490 5.6490 6.4269 6.4269 6.4404 6.4404 6.6297 6.6297 6.6500 6.6500 7.6157 7.6157 7.6374 7.6374 k = 0.3226 0.5000-0.0000 ( 5310 PWs) bands (ev): -12.9976 -12.9976 -12.9974 -12.9974 0.2651 0.2651 0.2716 0.2716 0.9217 0.9217 0.9261 0.9261 1.4671 1.4671 1.4788 1.4788 4.5354 4.5354 4.5467 4.5467 5.6022 5.6022 5.6118 5.6118 6.4480 6.4480 6.4610 6.4610 6.6427 6.6427 6.6614 6.6614 7.6030 7.6030 7.6262 7.6262 k = 0.3387 0.5000-0.0000 ( 5314 PWs) bands (ev): -12.9975 -12.9975 -12.9973 -12.9973 0.2570 0.2570 0.2631 0.2631 0.9245 0.9245 0.9286 0.9286 1.4789 1.4789 1.4898 1.4898 4.5749 4.5749 4.5862 4.5862 5.5643 5.5643 5.5739 5.5739 6.4704 6.4704 6.4829 6.4829 6.6561 6.6561 6.6730 6.6730 7.5869 7.5869 7.6114 7.6114 k = 0.3548 0.5000-0.0000 ( 5316 PWs) bands (ev): -12.9974 -12.9974 -12.9972 -12.9972 0.2497 0.2497 0.2552 0.2552 0.9270 0.9270 0.9307 0.9307 1.4900 1.4900 1.4999 1.4999 4.6152 4.6152 4.6263 4.6263 5.5260 5.5260 5.5354 5.5354 6.4938 6.4938 6.5055 6.5055 6.6698 6.6698 6.6848 6.6848 7.5674 7.5674 7.5928 7.5928 k = 0.3710 0.5000-0.0000 ( 5316 PWs) bands (ev): -12.9973 -12.9973 -12.9971 -12.9971 0.2431 0.2431 0.2482 0.2482 0.9292 0.9292 0.9325 0.9325 1.5002 1.5002 1.5091 1.5091 4.6560 4.6560 4.6669 4.6669 5.4874 5.4874 5.4967 5.4967 6.5177 6.5177 6.5284 6.5284 6.6839 6.6839 6.6968 6.6968 7.5448 7.5448 7.5705 7.5705 k = 0.3871 0.5000-0.0000 ( 5318 PWs) bands (ev): -12.9972 -12.9972 -12.9970 -12.9970 0.2373 0.2373 0.2418 0.2418 0.9311 0.9311 0.9340 0.9340 1.5094 1.5094 1.5173 1.5173 4.6969 4.6969 4.7075 4.7075 5.4488 5.4488 5.4579 5.4579 6.5414 6.5414 6.5510 6.5510 6.6982 6.6982 6.7087 6.7087 7.5199 7.5199 7.5450 7.5450 k = 0.4032 0.5000-0.0000 ( 5310 PWs) bands (ev): -12.9971 -12.9971 -12.9969 -12.9969 0.2324 0.2324 0.2363 0.2363 0.9327 0.9327 0.9352 0.9352 1.5176 1.5176 1.5245 1.5245 4.7374 4.7374 4.7476 4.7476 5.4108 5.4108 5.4196 5.4196 6.5643 6.5643 6.5725 6.5725 6.7125 6.7125 6.7206 6.7206 7.4935 7.4935 7.5173 7.5173 k = 0.4194 0.5000-0.0000 ( 5302 PWs) bands (ev): -12.9970 -12.9970 -12.9968 -12.9968 0.2283 0.2283 0.2316 0.2316 0.9340 0.9340 0.9361 0.9361 1.5248 1.5248 1.5305 1.5305 4.7767 4.7767 4.7863 4.7863 5.3740 5.3740 5.3824 5.3824 6.5856 6.5856 6.5921 6.5921 6.7266 6.7266 6.7322 6.7322 7.4673 7.4673 7.4889 7.4889 k = 0.4355 0.5000-0.0000 ( 5298 PWs) bands (ev): -12.9969 -12.9969 -12.9968 -12.9968 0.2249 0.2249 0.2276 0.2276 0.9352 0.9352 0.9368 0.9368 1.5308 1.5308 1.5354 1.5354 4.8140 4.8140 4.8227 4.8227 5.3394 5.3394 5.3471 5.3471 6.6043 6.6043 6.6091 6.6091 6.7399 6.7399 6.7432 6.7432 7.4428 7.4428 7.4614 7.4614 k = 0.4516 0.5000-0.0000 ( 5294 PWs) bands (ev): -12.9968 -12.9968 -12.9967 -12.9967 0.2224 0.2224 0.2244 0.2244 0.9361 0.9361 0.9373 0.9373 1.5356 1.5356 1.5391 1.5391 4.8476 4.8476 4.8550 4.8550 5.3085 5.3085 5.3151 5.3151 6.6196 6.6196 6.6229 6.6229 6.7516 6.7516 6.7532 6.7532 7.4219 7.4219 7.4367 7.4367 k = 0.4677 0.5000-0.0000 ( 5290 PWs) bands (ev): -12.9968 -12.9968 -12.9967 -12.9967 0.2207 0.2207 0.2221 0.2221 0.9367 0.9367 0.9376 0.9376 1.5393 1.5393 1.5416 1.5416 4.8755 4.8755 4.8811 4.8811 5.2834 5.2834 5.2884 5.2884 6.6310 6.6310 6.6330 6.6330 6.7610 6.7610 6.7615 6.7615 7.4062 7.4062 7.4165 7.4165 k = 0.4839 0.5000-0.0000 ( 5280 PWs) bands (ev): -12.9967 -12.9967 -12.9967 -12.9967 0.2198 0.2198 0.2205 0.2205 0.9372 0.9372 0.9377 0.9377 1.5417 1.5417 1.5429 1.5429 4.8949 4.8949 4.8979 4.8979 5.2671 5.2671 5.2699 5.2699 6.6381 6.6381 6.6390 6.6390 6.7670 6.7670 6.7670 6.7670 7.3972 7.3972 7.4026 7.4026 k = 0.5000 0.5000-0.0000 ( 5280 PWs) bands (ev): -12.9967 -12.9967 -12.9967 -12.9967 0.2198 0.2198 0.2198 0.2198 0.9375 0.9375 0.9375 0.9375 1.5429 1.5429 1.5429 1.5429 4.9029 4.9029 4.9029 4.9029 5.2623 5.2623 5.2623 5.2623 6.6407 6.6407 6.6407 6.6407 6.7690 6.7690 6.7690 6.7690 7.3960 7.3960 7.3960 7.3960 k = 0.5000 0.5000-0.0000 ( 5280 PWs) bands (ev): -12.9967 -12.9967 -12.9967 -12.9967 0.2198 0.2198 0.2198 0.2198 0.9375 0.9375 0.9375 0.9375 1.5429 1.5429 1.5429 1.5429 4.9029 4.9029 4.9029 4.9029 5.2623 5.2623 5.2623 5.2623 6.6407 6.6407 6.6407 6.6407 6.7690 6.7690 6.7690 6.7690 7.3960 7.3960 7.3960 7.3960 k = 0.4886 0.4886-0.0000 ( 5280 PWs) bands (ev): -12.9972 -12.9972 -12.9962 -12.9962 0.2193 0.2193 0.2210 0.2210 0.9368 0.9368 0.9381 0.9381 1.5410 1.5410 1.5436 1.5436 4.8884 4.8884 4.9048 4.9048 5.2633 5.2633 5.2734 5.2734 6.6379 6.6379 6.6392 6.6392 6.7669 6.7669 6.7672 6.7672 7.3972 7.3972 7.4026 7.4026 k = 0.4773 0.4773-0.0000 ( 5292 PWs) bands (ev): -12.9987 -12.9987 -12.9948 -12.9948 0.2183 0.2183 0.2245 0.2245 0.9345 0.9345 0.9398 0.9398 1.5357 1.5357 1.5453 1.5453 4.8499 4.8499 4.9100 4.9100 5.2670 5.2670 5.3015 5.3015 6.6299 6.6299 6.6344 6.6344 6.7605 6.7605 6.7616 6.7616 7.4061 7.4061 7.4168 7.4168 k = 0.4659 0.4659-0.0000 ( 5296 PWs) bands (ev): -13.0012 -13.0012 -12.9924 -12.9924 0.2165 0.2165 0.2301 0.2301 0.9308 0.9308 0.9426 0.9426 1.5270 1.5270 1.5481 1.5481 4.7955 4.7955 4.9186 4.9186 5.2731 5.2731 5.3387 5.3387 6.6167 6.6167 6.6269 6.6269 6.7503 6.7503 6.7528 6.7528 7.4221 7.4221 7.4382 7.4382 k = 0.4545 0.4545-0.0000 ( 5294 PWs) bands (ev): -13.0047 -13.0047 -12.9890 -12.9890 0.2141 0.2141 0.2379 0.2379 0.9258 0.9258 0.9462 0.9462 1.5151 1.5151 1.5520 1.5520 4.7312 4.7312 4.9305 4.9305 5.2815 5.2815 5.3786 5.3786 6.5984 6.5984 6.6175 6.6175 6.7368 6.7368 6.7413 6.7413 7.4444 7.4444 7.4658 7.4658 k = 0.4432 0.4432-0.0000 ( 5310 PWs) bands (ev): -13.0091 -13.0091 -12.9847 -12.9847 0.2110 0.2110 0.2477 0.2477 0.9197 0.9197 0.9504 0.9504 1.5004 1.5004 1.5570 1.5570 4.6609 4.6609 4.9456 4.9456 5.2922 5.2922 5.4175 5.4175 6.5753 6.5753 6.6072 6.6072 6.7205 6.7205 6.7276 6.7276 7.4719 7.4719 7.4986 7.4986 k = 0.4318 0.4318-0.0000 ( 5310 PWs) bands (ev): -13.0145 -13.0145 -12.9794 -12.9794 0.2072 0.2072 0.2592 0.2592 0.9128 0.9128 0.9551 0.9551 1.4832 1.4832 1.5631 1.5631 4.5867 4.5867 4.9639 4.9639 5.3050 5.3050 5.4534 5.4534 6.5474 6.5474 6.5967 6.5967 6.7022 6.7022 6.7122 6.7122 7.5038 7.5038 7.5355 7.5355 k = 0.4205 0.4205-0.0000 ( 5314 PWs) bands (ev): -13.0207 -13.0207 -12.9733 -12.9733 0.2028 0.2028 0.2722 0.2722 0.9053 0.9053 0.9596 0.9596 1.4643 1.4643 1.5702 1.5702 4.5097 4.5097 4.9850 4.9850 5.3198 5.3198 5.4849 5.4849 6.5153 6.5153 6.5868 6.5868 6.6826 6.6826 6.6955 6.6955 7.5392 7.5392 7.5753 7.5753 k = 0.4091 0.4091-0.0000 ( 5312 PWs) bands (ev): -13.0278 -13.0278 -12.9663 -12.9663 0.1977 0.1977 0.2863 0.2863 0.8976 0.8976 0.9635 0.9635 1.4444 1.4444 1.5784 1.5784 4.4311 4.4311 5.0088 5.0088 5.3364 5.3364 5.5113 5.5113 6.4792 6.4792 6.5781 6.5781 6.6623 6.6623 6.6776 6.6776 7.5772 7.5772 7.6171 7.6171 k = 0.3977 0.3977-0.0000 ( 5304 PWs) bands (ev): -13.0358 -13.0358 -12.9585 -12.9585 0.1921 0.1921 0.3010 0.3010 0.8904 0.8904 0.9659 0.9659 1.4245 1.4245 1.5876 1.5876 4.3512 4.3512 5.0350 5.0350 5.3546 5.3546 5.5323 5.5323 6.4395 6.4395 6.5709 6.5709 6.6421 6.6421 6.6587 6.6587 7.6172 7.6172 7.6598 7.6598 k = 0.3864 0.3864-0.0000 ( 5308 PWs) bands (ev): -13.0445 -13.0445 -12.9499 -12.9499 0.1859 0.1859 0.3158 0.3158 0.8841 0.8841 0.9658 0.9658 1.4057 1.4057 1.5978 1.5978 4.2708 4.2708 5.0632 5.0632 5.3741 5.3741 5.5476 5.5476 6.3965 6.3965 6.5656 6.5656 6.6225 6.6225 6.6388 6.6388 7.6584 7.6584 7.7024 7.7024 k = 0.3750 0.3750-0.0000 ( 5312 PWs) bands (ev): -13.0540 -13.0540 -12.9405 -12.9405 0.1791 0.1791 0.3300 0.3300 0.8796 0.8796 0.9621 0.9621 1.3895 1.3895 1.6090 1.6090 4.1901 4.1901 5.0931 5.0931 5.3946 5.3946 5.5575 5.5575 6.3507 6.3507 6.5618 6.5618 6.6040 6.6040 6.6187 6.6187 7.7002 7.7002 7.7441 7.7441 k = 0.3636 0.3636-0.0000 ( 5310 PWs) bands (ev): -13.0641 -13.0641 -12.9304 -12.9304 0.1718 0.1718 0.3427 0.3427 0.8776 0.8776 0.9536 0.9536 1.3772 1.3772 1.6210 1.6210 4.1094 4.1094 5.1241 5.1241 5.4158 5.4158 5.5621 5.5621 6.3024 6.3024 6.5577 6.5577 6.5854 6.5854 6.6016 6.6016 7.7418 7.7418 7.7843 7.7843 k = 0.3523 0.3523-0.0000 ( 5310 PWs) bands (ev): -13.0749 -13.0749 -12.9196 -12.9196 0.1641 0.1641 0.3531 0.3531 0.8791 0.8791 0.9395 0.9395 1.3701 1.3701 1.6339 1.6339 4.0291 4.0291 5.1559 5.1559 5.4373 5.4373 5.5618 5.5618 6.2520 6.2520 6.5466 6.5466 6.5687 6.5687 6.5932 6.5932 7.7826 7.7826 7.8226 7.8227 k = 0.3409 0.3409-0.0000 ( 5315 PWs) bands (ev): -13.0862 -13.0862 -12.9082 -12.9082 0.1560 0.1560 0.3605 0.3605 0.8848 0.8848 0.9191 0.9191 1.3688 1.3688 1.6477 1.6477 3.9493 3.9493 5.1876 5.1876 5.4586 5.4586 5.5570 5.5570 6.1999 6.1999 6.5218 6.5218 6.5599 6.5599 6.5946 6.5946 7.8215 7.8215 7.8587 7.8589 k = 0.3295 0.3295-0.0000 ( 5315 PWs) bands (ev): -13.0981 -13.0981 -12.8963 -12.8963 0.1474 0.1474 0.3641 0.3641 0.8905 0.8905 0.8976 0.8976 1.3735 1.3735 1.6622 1.6622 3.8704 3.8704 5.2188 5.2188 5.4794 5.4794 5.5483 5.5483 6.1464 6.1464 6.4894 6.4894 6.5559 6.5559 6.6034 6.6034 7.8576 7.8576 7.8927 7.8929 k = 0.3182 0.3182-0.0000 ( 5315 PWs) bands (ev): -13.1104 -13.1104 -12.8838 -12.8838 0.1385 0.1385 0.3635 0.3635 0.8599 0.8599 0.9124 0.9124 1.3838 1.3838 1.6775 1.6775 3.7924 3.7924 5.2486 5.2486 5.4990 5.4990 5.5362 5.5362 6.0918 6.0918 6.4524 6.4524 6.5565 6.5565 6.6177 6.6177 7.8902 7.8902 7.9250 7.9251 k = 0.3068 0.3068-0.0000 ( 5317 PWs) bands (ev): -13.1230 -13.1230 -12.8709 -12.8709 0.1293 0.1293 0.3588 0.3588 0.8232 0.8232 0.9341 0.9341 1.3989 1.3989 1.6935 1.6935 3.7155 3.7155 5.2765 5.2765 5.5170 5.5170 5.5210 5.5210 6.0364 6.0364 6.4114 6.4114 6.5626 6.5626 6.6368 6.6368 7.9194 7.9194 7.9558 7.9558 k = 0.2955 0.2955-0.0000 ( 5307 PWs) bands (ev): -13.1360 -13.1360 -12.8576 -12.8576 0.1199 0.1199 0.3500 0.3500 0.7828 0.7828 0.9613 0.9613 1.4182 1.4182 1.7100 1.7100 3.6399 3.6399 5.3017 5.3017 5.5034 5.5034 5.5329 5.5329 5.9806 5.9806 6.3668 6.3668 6.5750 6.5750 6.6605 6.6605 7.9458 7.9458 7.9855 7.9855 k = 0.2841 0.2841-0.0000 ( 5299 PWs) bands (ev): -13.1492 -13.1492 -12.8440 -12.8440 0.1102 0.1102 0.3376 0.3376 0.7395 0.7395 0.9935 0.9935 1.4410 1.4410 1.7272 1.7272 3.5658 3.5658 5.3237 5.3237 5.4838 5.4838 5.5463 5.5463 5.9245 5.9245 6.3187 6.3187 6.5942 6.5942 6.6888 6.6888 7.9703 7.9703 8.0143 8.0143 k = 0.2727 0.2727-0.0000 ( 5307 PWs) bands (ev): -13.1626 -13.1626 -12.8302 -12.8302 0.1004 0.1004 0.3222 0.3222 0.6942 0.6942 1.0300 1.0300 1.4666 1.4666 1.7448 1.7448 3.4932 3.4932 5.3420 5.3420 5.4625 5.4625 5.5567 5.5567 5.8685 5.8685 6.2676 6.2676 6.6207 6.6207 6.7217 6.7217 7.9939 7.9939 8.0426 8.0426 k = 0.2614 0.2614-0.0000 ( 5313 PWs) bands (ev): -13.1761 -13.1761 -12.8161 -12.8161 0.0905 0.0905 0.3043 0.3043 0.6476 0.6476 1.0703 1.0703 1.4945 1.4945 1.7628 1.7628 3.4223 3.4223 5.3565 5.3565 5.4399 5.4399 5.5639 5.5639 5.8127 5.8127 6.2138 6.2138 6.6546 6.6546 6.7592 6.7592 8.0171 8.0171 8.0706 8.0706 k = 0.2500 0.2500-0.0000 ( 5287 PWs) bands (ev): -13.1896 -13.1896 -12.8020 -12.8020 0.0806 0.0806 0.2845 0.2845 0.6001 0.6001 1.1139 1.1139 1.5242 1.5242 1.7811 1.7811 3.3531 3.3531 5.3670 5.3670 5.4164 5.4164 5.5676 5.5676 5.7575 5.7575 6.1577 6.1577 6.6958 6.6958 6.8012 6.8012 8.0406 8.0406 8.0984 8.0984 k = 0.2386 0.2386-0.0000 ( 5317 PWs) bands (ev): -13.2030 -13.2030 -12.7878 -12.7878 0.0706 0.0706 0.2633 0.2633 0.5523 0.5523 1.1602 1.1602 1.5554 1.5554 1.7997 1.7997 3.2858 3.2858 5.3737 5.3737 5.3923 5.3923 5.5677 5.5677 5.7030 5.7030 6.1000 6.1000 6.7439 6.7439 6.8476 6.8476 8.0649 8.0649 8.1260 8.1260 k = 0.2273 0.2273-0.0000 ( 5309 PWs) bands (ev): -13.2164 -13.2164 -12.7736 -12.7736 0.0607 0.0607 0.2411 0.2411 0.5047 0.5047 1.2087 1.2087 1.5878 1.5878 1.8185 1.8185 3.2204 3.2204 5.3672 5.3672 5.3774 5.3774 5.5642 5.5642 5.6494 5.6494 6.0410 6.0410 6.7986 6.7986 6.8981 6.8981 8.0903 8.0903 8.1533 8.1533 k = 0.2159 0.2159-0.0000 ( 5309 PWs) bands (ev): -13.2296 -13.2296 -12.7595 -12.7595 0.0509 0.0509 0.2184 0.2184 0.4575 0.4575 1.2589 1.2589 1.6210 1.6210 1.8373 1.8373 3.1570 3.1570 5.3427 5.3427 5.3773 5.3773 5.5572 5.5572 5.5970 5.5970 5.9812 5.9812 6.8591 6.8591 6.9526 6.9526 8.1170 8.1170 8.1802 8.1802 k = 0.2045 0.2045-0.0000 ( 5309 PWs) bands (ev): -13.2426 -13.2426 -12.7457 -12.7457 0.0413 0.0413 0.1953 0.1953 0.4111 0.4111 1.3106 1.3106 1.6548 1.6548 1.8561 1.8561 3.0957 3.0957 5.3180 5.3180 5.3748 5.3748 5.5448 5.5448 5.5481 5.5481 5.9212 5.9212 6.9247 6.9247 7.0107 7.0107 8.1451 8.1451 8.2067 8.2067 k = 0.1932 0.1932-0.0000 ( 5309 PWs) bands (ev): -13.2553 -13.2553 -12.7320 -12.7320 0.0318 0.0318 0.1723 0.1723 0.3658 0.3658 1.3632 1.3632 1.6889 1.6889 1.8748 1.8748 3.0364 3.0364 5.2935 5.2935 5.3701 5.3701 5.4962 5.4962 5.5339 5.5339 5.8615 5.8615 6.9947 6.9947 7.0720 7.0720 8.1747 8.1747 8.2326 8.2326 k = 0.1818 0.1818-0.0000 ( 5305 PWs) bands (ev): -13.2676 -13.2676 -12.7187 -12.7187 0.0227 0.0227 0.1496 0.1496 0.3218 0.3218 1.4165 1.4165 1.7230 1.7230 1.8933 1.8933 2.9793 2.9793 5.2694 5.2694 5.3636 5.3636 5.4484 5.4484 5.5181 5.5181 5.8024 5.8024 7.0682 7.0682 7.1360 7.1360 8.2055 8.2055 8.2579 8.2579 k = 0.1705 0.1705-0.0000 ( 5295 PWs) bands (ev): -13.2795 -13.2795 -12.7058 -12.7058 0.0138 0.0138 0.1273 0.1273 0.2794 0.2794 1.4702 1.4702 1.7570 1.7570 1.9115 1.9115 2.9244 2.9244 5.2459 5.2459 5.3558 5.3558 5.4024 5.4024 5.5000 5.5000 5.7445 5.7445 7.1443 7.1443 7.2024 7.2024 8.2373 8.2373 8.2824 8.2824 k = 0.1591 0.1591-0.0000 ( 5297 PWs) bands (ev): -13.2909 -13.2909 -12.6933 -12.6933 0.0052 0.0052 0.1057 0.1057 0.2389 0.2389 1.5239 1.5239 1.7905 1.7905 1.9292 1.9292 2.8716 2.8716 5.2230 5.2230 5.3468 5.3468 5.3587 5.3587 5.4802 5.4802 5.6882 5.6882 7.2222 7.2222 7.2707 7.2707 8.2695 8.2695 8.3061 8.3061 k = 0.1477 0.1477-0.0000 ( 5303 PWs) bands (ev): -13.3017 -13.3017 -12.6814 -12.6814 -0.0030 -0.0030 0.0850 0.0850 0.2003 0.2003 1.5773 1.5773 1.8232 1.8232 1.9464 1.9464 2.8210 2.8210 5.2009 5.2009 5.3162 5.3162 5.3382 5.3382 5.4589 5.4589 5.6340 5.6340 7.3012 7.3012 7.3402 7.3402 8.3014 8.3014 8.3292 8.3292 k = 0.1364 0.1364-0.0000 ( 5307 PWs) bands (ev): -13.3120 -13.3120 -12.6701 -12.6701 -0.0107 -0.0107 0.0652 0.0652 0.1639 0.1639 1.6302 1.6302 1.8550 1.8550 1.9629 1.9629 2.7725 2.7725 5.1797 5.1797 5.2768 5.2768 5.3285 5.3285 5.4369 5.4369 5.5821 5.5821 7.3802 7.3802 7.4104 7.4104 8.3315 8.3315 8.3522 8.3522 k = 0.1250 0.1250-0.0000 ( 5317 PWs) bands (ev): -13.3217 -13.3217 -12.6594 -12.6594 -0.0180 -0.0180 0.0466 0.0466 0.1299 0.1299 1.6822 1.6822 1.8856 1.8856 1.9787 1.9787 2.7262 2.7262 5.1594 5.1594 5.2399 5.2399 5.3189 5.3189 5.4144 5.4144 5.5331 5.5331 7.4584 7.4584 7.4807 7.4807 8.3577 8.3577 8.3761 8.3761 k = 0.1136 0.1136-0.0000 ( 5317 PWs) bands (ev): -13.3306 -13.3306 -12.6494 -12.6494 -0.0248 -0.0248 0.0292 0.0292 0.0984 0.0984 1.7330 1.7330 1.9146 1.9146 1.9935 1.9935 2.6819 2.6819 5.1402 5.1402 5.2056 5.2056 5.3095 5.3095 5.3920 5.3920 5.4872 5.4872 7.5349 7.5349 7.5504 7.5504 8.3792 8.3792 8.4004 8.4004 k = 0.1023 0.1023-0.0000 ( 5315 PWs) bands (ev): -13.3389 -13.3389 -12.6402 -12.6402 -0.0311 -0.0311 0.0132 0.0132 0.0695 0.0695 1.7823 1.7823 1.9419 1.9419 2.0074 2.0074 2.6398 2.6398 5.1222 5.1222 5.1740 5.1740 5.3005 5.3005 5.3701 5.3701 5.4449 5.4449 7.6087 7.6087 7.6187 7.6187 8.3973 8.3973 8.4224 8.4224 k = 0.0909 0.0909-0.0000 ( 5315 PWs) bands (ev): -13.3464 -13.3464 -12.6319 -12.6319 -0.0369 -0.0369 -0.0013 -0.0013 0.0433 0.0433 1.8299 1.8299 1.9671 1.9671 2.0202 2.0202 2.5998 2.5998 5.1054 5.1054 5.1454 5.1454 5.2920 5.2920 5.3491 5.3491 5.4065 5.4065 7.6789 7.6789 7.6847 7.6847 8.4130 8.4130 8.4400 8.4400 k = 0.0795 0.0795-0.0000 ( 5321 PWs) bands (ev): -13.3530 -13.3530 -12.6244 -12.6244 -0.0421 -0.0421 -0.0143 -0.0143 0.0200 0.0200 1.8753 1.8753 1.9900 1.9900 2.0319 2.0319 2.5619 2.5619 5.0900 5.0900 5.1198 5.1198 5.2842 5.2842 5.3295 5.3295 5.3722 5.3722 7.7442 7.7442 7.7476 7.7476 8.4267 8.4267 8.4528 8.4528 k = 0.0682 0.0682-0.0000 ( 5323 PWs) bands (ev): -13.3589 -13.3589 -12.6178 -12.6178 -0.0468 -0.0468 -0.0257 -0.0257 -0.0003 -0.0003 1.9181 1.9181 2.0104 2.0104 2.0423 2.0423 2.5263 2.5263 5.0761 5.0761 5.0974 5.0974 5.2772 5.2772 5.3117 5.3117 5.3423 5.3423 7.8037 7.8037 7.8063 7.8063 8.4385 8.4385 8.4614 8.4614 k = 0.0568 0.0568-0.0000 ( 5311 PWs) bands (ev): -13.3639 -13.3639 -12.6121 -12.6121 -0.0510 -0.0510 -0.0353 -0.0353 -0.0175 -0.0175 1.9578 1.9578 2.0279 2.0279 2.0514 2.0514 2.4933 2.4933 5.0639 5.0639 5.0782 5.0782 5.2709 5.2709 5.2961 5.2961 5.3170 5.3170 7.8566 7.8566 7.8591 7.8591 8.4485 8.4485 8.4666 8.4666 k = 0.0455 0.0455-0.0000 ( 5315 PWs) bands (ev): -13.3680 -13.3680 -12.6075 -12.6075 -0.0548 -0.0548 -0.0430 -0.0430 -0.0315 -0.0315 1.9934 1.9934 2.0424 2.0424 2.0593 2.0593 2.4634 2.4634 5.0535 5.0535 5.0624 5.0624 5.2654 5.2654 5.2829 5.2829 5.2964 5.2964 7.9023 7.9023 7.9045 7.9045 8.4566 8.4567 8.4695 8.4695 k = 0.0341 0.0341-0.0000 ( 5325 PWs) bands (ev): -13.3712 -13.3712 -12.6038 -12.6038 -0.0585 -0.0585 -0.0487 -0.0487 -0.0421 -0.0421 2.0239 2.0239 2.0534 2.0534 2.0661 2.0661 2.4374 2.4374 5.0451 5.0451 5.0500 5.0500 5.2604 5.2604 5.2728 5.2728 5.2807 5.2807 7.9395 7.9395 7.9411 7.9411 8.4630 8.4630 8.4708 8.4708 k = 0.0227 0.0227-0.0000 ( 5321 PWs) bands (ev): -13.3736 -13.3736 -12.6012 -12.6012 -0.0619 -0.0619 -0.0524 -0.0524 -0.0494 -0.0494 2.0475 2.0475 2.0608 2.0608 2.0720 2.0720 2.4167 2.4167 5.0390 5.0390 5.0411 5.0411 5.2557 5.2557 5.2661 5.2661 5.2699 5.2699 7.9672 7.9672 7.9680 7.9680 8.4675 8.4675 8.4711 8.4711 k = 0.0114 0.0114-0.0000 ( 5327 PWs) bands (ev): -13.3750 -13.3750 -12.5996 -12.5996 -0.0644 -0.0644 -0.0543 -0.0543 -0.0536 -0.0536 2.0618 2.0618 2.0649 2.0649 2.0771 2.0771 2.4030 2.4030 5.0352 5.0352 5.0357 5.0357 5.2519 5.2519 5.2626 5.2626 5.2636 5.2636 7.9843 7.9843 7.9845 7.9845 8.4702 8.4702 8.4711 8.4711 k = 0.0000 0.0000 0.0000 ( 5377 PWs) bands (ev): -13.3754 -13.3754 -12.5991 -12.5991 -0.0653 -0.0653 -0.0549 -0.0549 -0.0549 -0.0549 2.0662 2.0662 2.0662 2.0662 2.0795 2.0795 2.3982 2.3982 5.0339 5.0339 5.0339 5.0339 5.2505 5.2505 5.2616 5.2616 5.2616 5.2616 7.9901 7.9901 7.9901 7.9901 8.4711 8.4711 8.4711 8.4711 k = 0.0000 0.0000 0.0000 ( 5377 PWs) bands (ev): -13.3754 -13.3754 -12.5991 -12.5991 -0.0653 -0.0653 -0.0549 -0.0549 -0.0549 -0.0549 2.0662 2.0662 2.0662 2.0662 2.0795 2.0795 2.3982 2.3982 5.0339 5.0339 5.0339 5.0339 5.2505 5.2505 5.2616 5.2616 5.2616 5.2616 7.9901 7.9901 7.9901 7.9901 8.4711 8.4711 8.4711 8.4711 k = 0.0093 0.0093 0.0093 ( 5335 PWs) bands (ev): -13.3750 -13.3750 -12.5996 -12.5996 -0.0644 -0.0644 -0.0544 -0.0544 -0.0535 -0.0535 2.0616 2.0616 2.0651 2.0651 2.0771 2.0771 2.4030 2.4030 5.0354 5.0354 5.0355 5.0355 5.2519 5.2519 5.2628 5.2628 5.2635 5.2635 7.9844 7.9844 7.9845 7.9845 8.4704 8.4704 8.4709 8.4709 k = 0.0185 0.0185 0.0185 ( 5323 PWs) bands (ev): -13.3736 -13.3736 -12.6012 -12.6012 -0.0619 -0.0619 -0.0528 -0.0528 -0.0490 -0.0490 2.0466 2.0466 2.0617 2.0617 2.0723 2.0723 2.4165 2.4165 5.0399 5.0399 5.0401 5.0401 5.2561 5.2561 5.2663 5.2663 5.2692 5.2692 7.9676 7.9676 7.9679 7.9679 8.4684 8.4684 8.4702 8.4702 k = 0.0278 0.0278 0.0278 ( 5323 PWs) bands (ev): -13.3713 -13.3713 -12.6038 -12.6038 -0.0585 -0.0585 -0.0501 -0.0501 -0.0409 -0.0409 2.0218 2.0218 2.0560 2.0560 2.0660 2.0660 2.4370 2.4370 5.0472 5.0472 5.0477 5.0477 5.2626 5.2626 5.2721 5.2721 5.2790 5.2790 7.9401 7.9401 7.9409 7.9409 8.4649 8.4649 8.4688 8.4688 k = 0.0370 0.0370 0.0370 ( 5332 PWs) bands (ev): -13.3681 -13.3681 -12.6074 -12.6074 -0.0543 -0.0543 -0.0464 -0.0464 -0.0289 -0.0289 1.9897 1.9897 2.0482 2.0482 2.0581 2.0581 2.4627 2.4627 5.0572 5.0572 5.0581 5.0581 5.2714 5.2714 5.2804 5.2804 5.2929 5.2929 7.9030 7.9030 7.9043 7.9043 8.4598 8.4598 8.4662 8.4662 k = 0.0463 0.0463 0.0463 ( 5326 PWs) bands (ev): -13.3640 -13.3640 -12.6120 -12.6120 -0.0493 -0.0493 -0.0416 -0.0416 -0.0132 -0.0132 1.9521 1.9521 2.0384 2.0384 2.0483 2.0483 2.4922 2.4922 5.0698 5.0698 5.0711 5.0711 5.2825 5.2825 5.2911 5.2911 5.3106 5.3106 7.8574 7.8574 7.8592 7.8592 8.4528 8.4528 8.4620 8.4620 k = 0.0556 0.0556 0.0556 ( 5320 PWs) bands (ev): -13.3590 -13.3590 -12.6176 -12.6176 -0.0434 -0.0434 -0.0359 -0.0359 0.0059 0.0059 1.9103 1.9103 2.0265 2.0265 2.0366 2.0366 2.5246 2.5246 5.0846 5.0846 5.0864 5.0864 5.2960 5.2960 5.3046 5.3046 5.3316 5.3316 7.8042 7.8042 7.8068 7.8068 8.4436 8.4436 8.4554 8.4554 k = 0.0648 0.0648 0.0648 ( 5314 PWs) bands (ev): -13.3532 -13.3532 -12.6242 -12.6242 -0.0366 -0.0366 -0.0292 -0.0292 0.0285 0.0285 1.8651 1.8651 2.0128 2.0128 2.0232 2.0232 2.5595 2.5595 5.1013 5.1013 5.1037 5.1037 5.3123 5.3123 5.3208 5.3208 5.3557 5.3557 7.7449 7.7449 7.7482 7.7482 8.4322 8.4322 8.4459 8.4460 k = 0.0741 0.0741 0.0741 ( 5314 PWs) bands (ev): -13.3466 -13.3466 -12.6316 -12.6316 -0.0290 -0.0290 -0.0216 -0.0216 0.0544 0.0544 1.8170 1.8170 1.9974 1.9974 2.0081 2.0081 2.5966 2.5966 5.1195 5.1195 5.1226 5.1226 5.3314 5.3314 5.3400 5.3400 5.3822 5.3822 7.6804 7.6804 7.6845 7.6845 8.4184 8.4184 8.4331 8.4331 k = 0.0833 0.0833 0.0833 ( 5314 PWs) bands (ev): -13.3393 -13.3393 -12.6398 -12.6398 -0.0206 -0.0206 -0.0131 -0.0131 0.0835 0.0835 1.7666 1.7666 1.9805 1.9805 1.9915 1.9915 2.6358 2.6358 5.1389 5.1389 5.1426 5.1426 5.3536 5.3536 5.3623 5.3623 5.4108 5.4108 7.6119 7.6119 7.6167 7.6167 8.4020 8.4020 8.4168 8.4168 k = 0.0926 0.0926 0.0926 ( 5302 PWs) bands (ev): -13.3312 -13.3312 -12.6488 -12.6488 -0.0114 -0.0114 -0.0039 -0.0039 0.1156 0.1156 1.7142 1.7142 1.9623 1.9623 1.9737 1.9737 2.6771 2.6771 5.1589 5.1589 5.1633 5.1633 5.3791 5.3791 5.3881 5.3881 5.4409 5.4409 7.5404 7.5404 7.5460 7.5460 8.3831 8.3831 8.3970 8.3970 k = 0.1019 0.1019 0.1019 ( 5290 PWs) bands (ev): -13.3225 -13.3225 -12.6584 -12.6584 -0.0015 -0.0015 0.0061 0.0061 0.1507 0.1507 1.6602 1.6602 1.9428 1.9428 1.9546 1.9546 2.7204 2.7204 5.1791 5.1791 5.1841 5.1841 5.4079 5.4079 5.4173 5.4173 5.4722 5.4722 7.4668 7.4668 7.4731 7.4731 8.3616 8.3616 8.3743 8.3743 k = 0.1111 0.1111 0.1111 ( 5287 PWs) bands (ev): -13.3132 -13.3132 -12.6687 -12.6687 0.0091 0.0091 0.0167 0.0167 0.1885 0.1885 1.6049 1.6049 1.9224 1.9224 1.9347 1.9347 2.7658 2.7658 5.1991 5.1991 5.2048 5.2048 5.4403 5.4403 5.4501 5.4501 5.5042 5.5042 7.3919 7.3919 7.3989 7.3989 8.3375 8.3375 8.3491 8.3491 k = 0.1204 0.1204 0.1204 ( 5299 PWs) bands (ev): -13.3033 -13.3033 -12.6796 -12.6796 0.0201 0.0201 0.0279 0.0279 0.2289 0.2289 1.5487 1.5487 1.9011 1.9011 1.9139 1.9139 2.8133 2.8133 5.2186 5.2186 5.2247 5.2247 5.4760 5.4760 5.4864 5.4864 5.5365 5.5365 7.3166 7.3166 7.3242 7.3242 8.3110 8.3110 8.3220 8.3220 k = 0.1296 0.1296 0.1296 ( 5305 PWs) bands (ev): -13.2931 -13.2931 -12.6908 -12.6908 0.0317 0.0317 0.0395 0.0395 0.2718 0.2718 1.4916 1.4916 1.8793 1.8793 1.8926 1.8926 2.8629 2.8629 5.2372 5.2372 5.2437 5.2437 5.5152 5.5152 5.5263 5.5263 5.5689 5.5689 7.2417 7.2417 7.2498 7.2498 8.2822 8.2822 8.2935 8.2935 k = 0.1389 0.1389 0.1389 ( 5305 PWs) bands (ev): -13.2825 -13.2825 -12.7024 -12.7024 0.0436 0.0436 0.0515 0.0515 0.3169 0.3169 1.4342 1.4342 1.8571 1.8571 1.8709 1.8709 2.9145 2.9145 5.2545 5.2545 5.2614 5.2614 5.5576 5.5576 5.5695 5.5695 5.6010 5.6010 7.1679 7.1679 7.1765 7.1765 8.2510 8.2510 8.2639 8.2639 k = 0.1481 0.1481 0.1481 ( 5299 PWs) bands (ev): -13.2716 -13.2716 -12.7141 -12.7141 0.0557 0.0557 0.0638 0.0638 0.3640 0.3640 1.3765 1.3765 1.8347 1.8347 1.8491 1.8491 2.9681 2.9681 5.2703 5.2703 5.2775 5.2775 5.6030 5.6030 5.6158 5.6158 5.6326 5.6326 7.0959 7.0959 7.1048 7.1048 8.2178 8.2178 8.2334 8.2335 k = 0.1574 0.1574 0.1574 ( 5302 PWs) bands (ev): -13.2606 -13.2606 -12.7260 -12.7260 0.0680 0.0680 0.0762 0.0762 0.4129 0.4129 1.3189 1.3189 1.8123 1.8123 1.8273 1.8273 3.0237 3.0237 5.2843 5.2843 5.2916 5.2916 5.6510 5.6510 5.6638 5.6638 5.6650 5.6650 7.0265 7.0265 7.0356 7.0356 8.1825 8.1825 8.2020 8.2020 k = 0.1667 0.1667 0.1667 ( 5305 PWs) bands (ev): -13.2497 -13.2497 -12.7377 -12.7377 0.0803 0.0803 0.0887 0.0887 0.4633 0.4633 1.2616 1.2616 1.7902 1.7902 1.8058 1.8058 3.0812 3.0812 5.2960 5.2960 5.3034 5.3034 5.6933 5.6933 5.7026 5.7026 5.7168 5.7168 6.9603 6.9603 6.9696 6.9696 8.1455 8.1455 8.1693 8.1693 k = 0.1759 0.1759 0.1759 ( 5305 PWs) bands (ev): -13.2390 -13.2390 -12.7491 -12.7491 0.0924 0.0924 0.1010 0.1010 0.5149 0.5149 1.2050 1.2050 1.7685 1.7685 1.7847 1.7847 3.1404 3.1404 5.3050 5.3050 5.3124 5.3124 5.7232 5.7232 5.7555 5.7555 5.7710 5.7710 6.8981 6.8981 6.9074 6.9074 8.1068 8.1068 8.1348 8.1348 k = 0.1852 0.1852 0.1852 ( 5302 PWs) bands (ev): -13.2286 -13.2286 -12.7601 -12.7601 0.1044 0.1044 0.1132 0.1132 0.5673 0.5673 1.1493 1.1493 1.7474 1.7474 1.7642 1.7642 3.2013 3.2013 5.3110 5.3110 5.3182 5.3182 5.7523 5.7523 5.8108 5.8108 5.8274 5.8274 6.8407 6.8407 6.8498 6.8498 8.0667 8.0667 8.0983 8.0983 k = 0.1944 0.1944 0.1944 ( 5296 PWs) bands (ev): -13.2187 -13.2187 -12.7705 -12.7705 0.1159 0.1159 0.1249 0.1249 0.6201 0.6201 1.0950 1.0950 1.7272 1.7272 1.7446 1.7446 3.2636 3.2636 5.3134 5.3134 5.3203 5.3203 5.7808 5.7808 5.8680 5.8680 5.8857 5.8857 6.7886 6.7886 6.7974 6.7974 8.0253 8.0253 8.0596 8.0596 k = 0.2037 0.2037 0.2037 ( 5296 PWs) bands (ev): -13.2097 -13.2097 -12.7799 -12.7799 0.1270 0.1270 0.1362 0.1362 0.6723 0.6723 1.0428 1.0428 1.7080 1.7080 1.7261 1.7261 3.3271 3.3271 5.3118 5.3118 5.3183 5.3183 5.8091 5.8091 5.9270 5.9270 5.9458 5.9458 6.7425 6.7425 6.7508 6.7508 7.9829 7.9829 8.0190 8.0190 k = 0.2130 0.2130 0.2130 ( 5314 PWs) bands (ev): -13.2016 -13.2016 -12.7882 -12.7882 0.1374 0.1374 0.1468 0.1468 0.7223 0.7223 0.9944 0.9944 1.6900 1.6900 1.7087 1.7087 3.3916 3.3916 5.3058 5.3058 5.3118 5.3118 5.8375 5.8375 5.9874 5.9874 6.0072 6.0072 6.7030 6.7030 6.7107 6.7107 7.9397 7.9397 7.9769 7.9769 k = 0.2222 0.2222 0.2222 ( 5296 PWs) bands (ev): -13.1948 -13.1948 -12.7951 -12.7951 0.1471 0.1471 0.1566 0.1566 0.7654 0.7654 0.9542 0.9542 1.6734 1.6734 1.6927 1.6927 3.4569 3.4569 5.2952 5.2952 5.3006 5.3006 5.8664 5.8664 6.0491 6.0491 6.0700 6.0700 6.6703 6.6703 6.6772 6.6772 7.8959 7.8959 7.9336 7.9336 k = 0.2315 0.2315 0.2315 ( 5290 PWs) bands (ev): -13.1894 -13.1894 -12.8005 -12.8005 0.1559 0.1559 0.1656 0.1656 0.7887 0.7887 0.9350 0.9350 1.6583 1.6583 1.6782 1.6782 3.5226 3.5226 5.2798 5.2798 5.2846 5.2846 5.8961 5.8961 6.1118 6.1118 6.1337 6.1337 6.6448 6.6448 6.6507 6.6507 7.8519 7.8519 7.8896 7.8896 k = 0.2407 0.2407 0.2407 ( 5293 PWs) bands (ev): -13.1857 -13.1857 -12.8041 -12.8041 0.1637 0.1637 0.1736 0.1736 0.7770 0.7770 0.9518 0.9518 1.6448 1.6448 1.6654 1.6654 3.5884 3.5884 5.2597 5.2597 5.2637 5.2637 5.9271 5.9271 6.1754 6.1754 6.1982 6.1982 6.6263 6.6263 6.6313 6.6313 7.8077 7.8077 7.8451 7.8451 k = 0.2500 0.2500 0.2500 ( 5286 PWs) bands (ev): -13.1838 -13.1838 -12.8057 -12.8057 0.1704 0.1704 0.1804 0.1804 0.7431 0.7431 0.9918 0.9918 1.6331 1.6331 1.6543 1.6543 3.6540 3.6540 5.2351 5.2351 5.2384 5.2384 5.9599 5.9599 6.2394 6.2394 6.2631 6.2631 6.6147 6.6147 6.6187 6.6187 7.7639 7.7639 7.8007 7.8007 k = 0.2593 0.2593 0.2593 ( 5304 PWs) bands (ev): -13.1837 -13.1837 -12.8054 -12.8054 0.1760 0.1760 0.1861 0.1861 0.7022 0.7022 1.0395 1.0395 1.6233 1.6233 1.6451 1.6451 3.7189 3.7189 5.2065 5.2065 5.2090 5.2090 5.9951 5.9951 6.3036 6.3036 6.3280 6.3280 6.6098 6.6098 6.6127 6.6127 7.7206 7.7206 7.7565 7.7565 k = 0.2685 0.2685 0.2685 ( 5304 PWs) bands (ev): -13.1854 -13.1854 -12.8031 -12.8031 0.1803 0.1803 0.1906 0.1906 0.6596 0.6596 1.0894 1.0894 1.6153 1.6153 1.6377 1.6377 3.7828 3.7828 5.1743 5.1743 5.1761 5.1761 6.0332 6.0332 6.3674 6.3674 6.3924 6.3924 6.6111 6.6111 6.6130 6.6130 7.6781 7.6781 7.7130 7.7130 k = 0.2778 0.2778 0.2778 ( 5310 PWs) bands (ev): -13.1889 -13.1889 -12.7990 -12.7990 0.1835 0.1835 0.1938 0.1938 0.6172 0.6172 1.1394 1.1394 1.6093 1.6093 1.6322 1.6322 3.8453 3.8453 5.1390 5.1390 5.1402 5.1402 6.0747 6.0747 6.4301 6.4302 6.4556 6.4556 6.6185 6.6185 6.6194 6.6194 7.6370 7.6370 7.6704 7.6704 k = 0.2870 0.2870 0.2870 ( 5310 PWs) bands (ev): -13.1939 -13.1939 -12.7932 -12.7932 0.1854 0.1854 0.1958 0.1958 0.5757 0.5757 1.1888 1.1888 1.6052 1.6052 1.6286 1.6286 3.9059 3.9059 5.1015 5.1015 5.1021 5.1021 6.1201 6.1201 6.4904 6.4904 6.5158 6.5158 6.6324 6.6324 6.6325 6.6325 7.5975 7.5975 7.6292 7.6292 k = 0.2963 0.2963 0.2963 ( 5313 PWs) bands (ev): -13.2003 -13.2003 -12.7858 -12.7858 0.1861 0.1861 0.1965 0.1965 0.5356 0.5356 1.2368 1.2368 1.6029 1.6029 1.6269 1.6269 3.9642 3.9642 5.0622 5.0622 5.0622 5.0622 6.1698 6.1698 6.5454 6.5454 6.5695 6.5695 6.6536 6.6536 6.6556 6.6556 7.5602 7.5602 7.5898 7.5898 k = 0.3056 0.3056 0.3056 ( 5313 PWs) bands (ev): -13.2078 -13.2078 -12.7773 -12.7773 0.1856 0.1856 0.1960 0.1960 0.4969 0.4969 1.2832 1.2832 1.6025 1.6025 1.6269 1.6269 4.0198 4.0198 5.0214 5.0214 5.0218 5.0218 6.2243 6.2243 6.5908 6.5908 6.6114 6.6114 6.6862 6.6862 6.6916 6.6916 7.5258 7.5258 7.5526 7.5526 k = 0.3148 0.3148 0.3148 ( 5310 PWs) bands (ev): -13.2163 -13.2163 -12.7677 -12.7677 0.1840 0.1840 0.1943 0.1943 0.4600 0.4600 1.3278 1.3278 1.6037 1.6037 1.6286 1.6286 4.0725 4.0725 4.9800 4.9800 4.9807 4.9807 6.2838 6.2838 6.6249 6.6249 6.6419 6.6419 6.7307 6.7307 6.7388 6.7388 7.4950 7.4950 7.5183 7.5183 k = 0.3241 0.3241 0.3241 ( 5322 PWs) bands (ev): -13.2254 -13.2254 -12.7574 -12.7574 0.1814 0.1814 0.1917 0.1917 0.4247 0.4247 1.3702 1.3702 1.6065 1.6065 1.6319 1.6319 4.1219 4.1219 4.9386 4.9386 4.9396 4.9396 6.3485 6.3485 6.6516 6.6516 6.6668 6.6668 6.7818 6.7818 6.7896 6.7896 7.4690 7.4690 7.4876 7.4876 k = 0.3333 0.3333 0.3333 ( 5334 PWs) bands (ev): -13.2350 -13.2350 -12.7466 -12.7466 0.1779 0.1779 0.1881 0.1881 0.3912 0.3912 1.4104 1.4104 1.6108 1.6108 1.6367 1.6367 4.1678 4.1678 4.8975 4.8975 4.8988 4.8988 6.4186 6.4186 6.6748 6.6748 6.6897 6.6897 6.8342 6.8342 6.8388 6.8388 7.4489 7.4489 7.4614 7.4614 k = 0.3426 0.3426 0.3426 ( 5322 PWs) bands (ev): -13.2448 -13.2448 -12.7354 -12.7354 0.1736 0.1736 0.1837 0.1837 0.3595 0.3595 1.4481 1.4481 1.6163 1.6163 1.6426 1.6426 4.2101 4.2101 4.8573 4.8573 4.8587 4.8587 6.4938 6.4938 6.6962 6.6962 6.7115 6.7115 6.8833 6.8833 6.8845 6.8845 7.4364 7.4364 7.4408 7.4408 k = 0.3519 0.3519 0.3519 ( 5316 PWs) bands (ev): -13.2548 -13.2548 -12.7241 -12.7241 0.1686 0.1686 0.1786 0.1786 0.3297 0.3297 1.4834 1.4834 1.6229 1.6229 1.6497 1.6497 4.2488 4.2488 4.8181 4.8181 4.8197 4.8197 6.5741 6.5741 6.7162 6.7162 6.7322 6.7322 6.9210 6.9210 6.9303 6.9303 7.4268 7.4268 7.4331 7.4331 k = 0.3611 0.3611 0.3611 ( 5319 PWs) bands (ev): -13.2647 -13.2647 -12.7128 -12.7128 0.1631 0.1631 0.1729 0.1729 0.3017 0.3017 1.5162 1.5162 1.6303 1.6303 1.6577 1.6577 4.2838 4.2838 4.7803 4.7803 4.7820 4.7820 6.6589 6.6589 6.7348 6.7348 6.7513 6.7513 6.9505 6.9505 6.9697 6.9697 7.4139 7.4140 7.4338 7.4339 k = 0.3704 0.3704 0.3704 ( 5322 PWs) bands (ev): -13.2745 -13.2745 -12.7016 -12.7016 0.1572 0.1572 0.1669 0.1669 0.2756 0.2756 1.5464 1.5464 1.6384 1.6384 1.6665 1.6665 4.3152 4.3152 4.7441 4.7441 4.7458 4.7458 6.7418 6.7418 6.7577 6.7577 6.7685 6.7685 6.9718 6.9718 7.0013 7.0013 7.3777 7.3777 7.4331 7.4332 k = 0.3796 0.3796 0.3796 ( 5325 PWs) bands (ev): -13.2839 -13.2839 -12.6908 -12.6908 0.1510 0.1510 0.1606 0.1606 0.2514 0.2514 1.5739 1.5739 1.6470 1.6470 1.6758 1.6758 4.3431 4.3431 4.7097 4.7097 4.7114 4.7114 6.7633 6.7633 6.7829 6.7829 6.8432 6.8432 6.9860 6.9860 7.0251 7.0251 7.3386 7.3386 7.4487 7.4487 k = 0.3889 0.3889 0.3889 ( 5319 PWs) bands (ev): -13.2931 -13.2931 -12.6803 -12.6803 0.1447 0.1447 0.1541 0.1541 0.2290 0.2290 1.5989 1.5989 1.6559 1.6559 1.6855 1.6855 4.3677 4.3677 4.6773 4.6773 4.6790 4.6790 6.7748 6.7748 6.7941 6.7941 6.9384 6.9384 6.9955 6.9955 7.0423 7.0423 7.3017 7.3017 7.4743 7.4743 k = 0.3981 0.3981 0.3981 ( 5325 PWs) bands (ev): -13.3017 -13.3017 -12.6703 -12.6703 0.1384 0.1384 0.1477 0.1477 0.2086 0.2086 1.6212 1.6212 1.6649 1.6649 1.6954 1.6954 4.3892 4.3892 4.6471 4.6471 4.6488 4.6488 6.7832 6.7832 6.8017 6.8017 7.0023 7.0023 7.0283 7.0283 7.0619 7.0619 7.2678 7.2678 7.5074 7.5074 k = 0.4074 0.4074 0.4074 ( 5325 PWs) bands (ev): -13.3098 -13.3098 -12.6610 -12.6610 0.1322 0.1322 0.1414 0.1414 0.1900 0.1900 1.6410 1.6410 1.6738 1.6738 1.7054 1.7054 4.4079 4.4079 4.6191 4.6191 4.6207 4.6207 6.7885 6.7885 6.8055 6.8055 7.0085 7.0085 7.0550 7.0550 7.1426 7.1426 7.2369 7.2369 7.5455 7.5455 k = 0.4167 0.4167 0.4167 ( 5319 PWs) bands (ev): -13.3173 -13.3173 -12.6523 -12.6523 0.1262 0.1262 0.1353 0.1353 0.1732 0.1732 1.6584 1.6584 1.6823 1.6823 1.7152 1.7152 4.4239 4.4239 4.5935 4.5935 4.5951 4.5951 6.7911 6.7911 6.8058 6.8058 7.0148 7.0148 7.0621 7.0621 7.2089 7.2089 7.2414 7.2414 7.5864 7.5864 k = 0.4259 0.4259 0.4259 ( 5331 PWs) bands (ev): -13.3242 -13.3242 -12.6443 -12.6443 0.1205 0.1205 0.1296 0.1296 0.1584 0.1584 1.6734 1.6734 1.6905 1.6905 1.7247 1.7247 4.4375 4.4375 4.5703 4.5703 4.5719 4.5719 6.7912 6.7912 6.8034 6.8034 7.0218 7.0218 7.0669 7.0669 7.1848 7.1848 7.3393 7.3393 7.6284 7.6284 k = 0.4352 0.4352 0.4352 ( 5334 PWs) bands (ev): -13.3303 -13.3303 -12.6371 -12.6371 0.1151 0.1151 0.1244 0.1244 0.1454 0.1454 1.6862 1.6862 1.6981 1.6981 1.7337 1.7337 4.4489 4.4489 4.5497 4.5497 4.5513 4.5513 6.7896 6.7896 6.7991 6.7991 7.0290 7.0290 7.0705 7.0705 7.1642 7.1642 7.4341 7.4341 7.6705 7.6705 k = 0.4444 0.4444 0.4444 ( 5337 PWs) bands (ev): -13.3357 -13.3357 -12.6308 -12.6308 0.1102 0.1102 0.1196 0.1196 0.1343 0.1343 1.6970 1.6970 1.7049 1.7049 1.7419 1.7419 4.4583 4.4583 4.5317 4.5317 4.5332 4.5332 6.7868 6.7868 6.7938 6.7938 7.0363 7.0363 7.0726 7.0726 7.1478 7.1478 7.5229 7.5229 7.7119 7.7119 k = 0.4537 0.4537 0.4537 ( 5343 PWs) bands (ev): -13.3404 -13.3404 -12.6254 -12.6254 0.1057 0.1057 0.1155 0.1155 0.1250 0.1250 1.7059 1.7059 1.7109 1.7109 1.7491 1.7491 4.4659 4.4659 4.5164 4.5164 4.5179 4.5179 6.7834 6.7834 6.7883 6.7883 7.0431 7.0431 7.0728 7.0728 7.1359 7.1359 7.6023 7.6023 7.7527 7.7527 k = 0.4630 0.4630 0.4630 ( 5337 PWs) bands (ev): -13.3442 -13.3442 -12.6209 -12.6209 0.1018 0.1018 0.1120 0.1120 0.1177 0.1177 1.7130 1.7130 1.7160 1.7160 1.7552 1.7552 4.4719 4.4719 4.5039 4.5039 4.5053 4.5053 6.7799 6.7799 6.7830 6.7830 7.0491 7.0491 7.0708 7.0708 7.1286 7.1286 7.6681 7.6681 7.7935 7.7935 k = 0.4722 0.4722 0.4722 ( 5337 PWs) bands (ev): -13.3472 -13.3472 -12.6174 -12.6174 0.0985 0.0985 0.1093 0.1093 0.1123 0.1123 1.7184 1.7184 1.7200 1.7200 1.7601 1.7601 4.4764 4.4764 4.4940 4.4940 4.4955 4.4955 6.7768 6.7768 6.7786 6.7786 7.0540 7.0540 7.0675 7.0675 7.1250 7.1250 7.7169 7.7169 7.8337 7.8337 k = 0.4815 0.4815 0.4815 ( 5361 PWs) bands (ev): -13.3494 -13.3494 -12.6149 -12.6149 0.0959 0.0959 0.1073 0.1073 0.1085 0.1085 1.7222 1.7222 1.7229 1.7229 1.7636 1.7636 4.4795 4.4795 4.4870 4.4870 4.4885 4.4885 6.7744 6.7744 6.7751 6.7751 7.0576 7.0576 7.0640 7.0640 7.1236 7.1236 7.7489 7.7489 7.8692 7.8692 k = 0.4907 0.4907 0.4907 ( 5397 PWs) bands (ev): -13.3507 -13.3507 -12.6134 -12.6134 0.0943 0.0943 0.1061 0.1061 0.1064 0.1064 1.7245 1.7245 1.7247 1.7247 1.7658 1.7658 4.4811 4.4811 4.4828 4.4828 4.4844 4.4844 6.7728 6.7728 6.7730 6.7730 7.0599 7.0599 7.0615 7.0615 7.1232 7.1232 7.7667 7.7667 7.8936 7.8944 k = 0.5000 0.5000 0.5000 ( 5400 PWs) bands (ev): -13.3511 -13.3511 -12.6129 -12.6129 0.0937 0.0937 0.1057 0.1057 0.1057 0.1057 1.7253 1.7253 1.7253 1.7253 1.7665 1.7665 4.4814 4.4814 4.4814 4.4814 4.4834 4.4834 6.7723 6.7723 6.7723 6.7723 7.0606 7.0606 7.0606 7.0606 7.1232 7.1232 7.7724 7.7725 7.9023 7.9023 k = 0.5000 0.5000 0.5000 ( 5400 PWs) bands (ev): -13.3511 -13.3511 -12.6129 -12.6129 0.0937 0.0937 0.1057 0.1057 0.1057 0.1057 1.7253 1.7253 1.7253 1.7253 1.7665 1.7665 4.4814 4.4814 4.4814 4.4814 4.4834 4.4834 6.7723 6.7723 6.7723 6.7723 7.0606 7.0606 7.0606 7.0606 7.1232 7.1232 7.7724 7.7724 7.9023 7.9023 k = 0.4886 0.5000 0.4886 ( 5396 PWs) bands (ev): -13.3507 -13.3507 -12.6134 -12.6134 0.0943 0.0943 0.1060 0.1060 0.1064 0.1064 1.7245 1.7245 1.7247 1.7247 1.7658 1.7658 4.4814 4.4814 4.4826 4.4826 4.4844 4.4844 6.7726 6.7726 6.7732 6.7732 7.0599 7.0599 7.0615 7.0615 7.1232 7.1232 7.7667 7.7667 7.8939 7.8942 k = 0.4773 0.5000 0.4773 ( 5358 PWs) bands (ev): -13.3493 -13.3493 -12.6149 -12.6149 0.0959 0.0959 0.1071 0.1071 0.1087 0.1087 1.7221 1.7221 1.7230 1.7230 1.7636 1.7636 4.4806 4.4806 4.4853 4.4853 4.4891 4.4891 6.7735 6.7735 6.7761 6.7761 7.0579 7.0579 7.0638 7.0638 7.1236 7.1236 7.7492 7.7492 7.8696 7.8696 k = 0.4659 0.5000 0.4659 ( 5338 PWs) bands (ev): -13.3472 -13.3472 -12.6174 -12.6174 0.0984 0.0984 0.1090 0.1090 0.1127 0.1127 1.7181 1.7181 1.7202 1.7202 1.7601 1.7601 4.4790 4.4790 4.4895 4.4895 4.4975 4.4975 6.7748 6.7748 6.7807 6.7807 7.0545 7.0545 7.0670 7.0670 7.1249 7.1249 7.7187 7.7187 7.8324 7.8324 k = 0.4545 0.5000 0.4545 ( 5338 PWs) bands (ev): -13.3442 -13.3442 -12.6210 -12.6210 0.1014 0.1014 0.1117 0.1117 0.1185 0.1185 1.7124 1.7124 1.7163 1.7163 1.7553 1.7553 4.4768 4.4768 4.4953 4.4953 4.5093 4.5093 6.7762 6.7762 6.7871 6.7871 7.0498 7.0498 7.0702 7.0702 7.1282 7.1282 7.6741 7.6741 7.7862 7.7862 k = 0.4432 0.5000 0.4432 ( 5336 PWs) bands (ev): -13.3403 -13.3403 -12.6255 -12.6255 0.1049 0.1049 0.1153 0.1153 0.1263 0.1263 1.7052 1.7052 1.7113 1.7113 1.7492 1.7492 4.4738 4.4738 4.5025 4.5025 4.5244 4.5244 6.7773 6.7773 6.7950 6.7950 7.0438 7.0438 7.0722 7.0722 7.1349 7.1349 7.6151 7.6151 7.7345 7.7345 k = 0.4318 0.5000 0.4318 ( 5344 PWs) bands (ev): -13.3356 -13.3356 -12.6309 -12.6309 0.1087 0.1087 0.1198 0.1198 0.1358 0.1358 1.6963 1.6963 1.7052 1.7052 1.7420 1.7420 4.4701 4.4701 4.5112 4.5112 4.5429 4.5429 6.7777 6.7777 6.8044 6.8044 7.0365 7.0365 7.0724 7.0724 7.1458 7.1458 7.5436 7.5436 7.6793 7.6793 k = 0.4205 0.5000 0.4205 ( 5350 PWs) bands (ev): -13.3302 -13.3302 -12.6373 -12.6373 0.1128 0.1128 0.1252 0.1252 0.1472 0.1472 1.6859 1.6859 1.6980 1.6980 1.7338 1.7338 4.4657 4.4657 4.5211 4.5211 4.5645 4.5645 6.7766 6.7766 6.8148 6.8148 7.0277 7.0277 7.0710 7.0710 7.1610 7.1610 7.4626 7.4626 7.6214 7.6214 k = 0.4091 0.5000 0.4091 ( 5328 PWs) bands (ev): -13.3239 -13.3239 -12.6446 -12.6446 0.1172 0.1172 0.1316 0.1316 0.1603 0.1603 1.6738 1.6738 1.6897 1.6897 1.7246 1.7246 4.4605 4.4605 4.5322 4.5322 4.5892 4.5892 6.7736 6.7736 6.8258 6.8258 7.0173 7.0173 7.0687 7.0687 7.1801 7.1801 7.3756 7.3756 7.5615 7.5615 k = 0.3977 0.5000 0.3977 ( 5320 PWs) bands (ev): -13.3169 -13.3169 -12.6527 -12.6527 0.1220 0.1220 0.1388 0.1388 0.1749 0.1749 1.6601 1.6601 1.6804 1.6804 1.7147 1.7147 4.4546 4.4546 4.5442 4.5442 4.6169 4.6169 6.7681 6.7681 6.8364 6.8364 7.0050 7.0050 7.0659 7.0659 7.2028 7.2028 7.2858 7.2858 7.5004 7.5004 k = 0.3864 0.5000 0.3864 ( 5324 PWs) bands (ev): -13.3092 -13.3092 -12.6616 -12.6616 0.1271 0.1271 0.1468 0.1468 0.1910 0.1910 1.6450 1.6450 1.6701 1.6701 1.7041 1.7041 4.4480 4.4480 4.5569 4.5569 4.6475 4.6475 6.7596 6.7596 6.8446 6.8446 6.9904 6.9904 7.0624 7.0624 7.1974 7.1974 7.2287 7.2287 7.4389 7.4389 k = 0.3750 0.5000 0.3750 ( 5332 PWs) bands (ev): -13.3009 -13.3009 -12.6713 -12.6713 0.1325 0.1325 0.1556 0.1556 0.2086 0.2086 1.6284 1.6284 1.6588 1.6588 1.6928 1.6928 4.4406 4.4406 4.5700 4.5700 4.6809 4.6809 6.7479 6.7479 6.8459 6.8459 6.9732 6.9732 7.0559 7.0559 7.1186 7.1186 7.2574 7.2574 7.3783 7.3783 k = 0.3636 0.5000 0.3636 ( 5316 PWs) bands (ev): -13.2918 -13.2918 -12.6816 -12.6816 0.1383 0.1383 0.1650 0.1650 0.2273 0.2273 1.6104 1.6104 1.6467 1.6467 1.6809 1.6809 4.4324 4.4324 4.5833 4.5833 4.7169 4.7169 6.7329 6.7329 6.8301 6.8301 6.9532 6.9532 7.0332 7.0332 7.0731 7.0731 7.2881 7.2881 7.3201 7.3201 k = 0.3523 0.5000 0.3523 ( 5310 PWs) bands (ev): -13.2823 -13.2823 -12.6926 -12.6926 0.1444 0.1444 0.1751 0.1751 0.2473 0.2473 1.5911 1.5911 1.6337 1.6337 1.6684 1.6684 4.4235 4.4235 4.5963 4.5963 4.7554 4.7554 6.7149 6.7149 6.7853 6.7853 6.9296 6.9296 7.0069 7.0069 7.0606 7.0606 7.2620 7.2620 7.3241 7.3241 k = 0.3409 0.5000 0.3409 ( 5306 PWs) bands (ev): -13.2721 -13.2721 -12.7042 -12.7042 0.1508 0.1508 0.1859 0.1859 0.2683 0.2683 1.5706 1.5706 1.6199 1.6199 1.6555 1.6555 4.4140 4.4140 4.6088 4.6088 4.7963 4.7963 6.6938 6.6938 6.7163 6.7163 6.9022 6.9022 7.0007 7.0007 7.0528 7.0528 7.2096 7.2096 7.3604 7.3604 k = 0.3295 0.5000 0.3295 ( 5300 PWs) bands (ev): -13.2615 -13.2615 -12.7162 -12.7162 0.1576 0.1576 0.1971 0.1971 0.2902 0.2902 1.5489 1.5489 1.6055 1.6055 1.6421 1.6421 4.4037 4.4037 4.6201 4.6201 4.8393 4.8393 6.6366 6.6366 6.6707 6.6707 6.8715 6.8715 7.0015 7.0015 7.0482 7.0482 7.1612 7.1612 7.3993 7.3993 k = 0.3182 0.5000 0.3182 ( 5300 PWs) bands (ev): -13.2504 -13.2504 -12.7288 -12.7288 0.1647 0.1647 0.2088 0.2088 0.3129 0.3129 1.5262 1.5262 1.5905 1.5905 1.6282 1.6282 4.3928 4.3928 4.6299 4.6299 4.8843 4.8843 6.5557 6.5557 6.6449 6.6449 6.8375 6.8375 6.9947 6.9947 7.0534 7.0534 7.1174 7.1174 7.4402 7.4402 k = 0.3068 0.5000 0.3068 ( 5296 PWs) bands (ev): -13.2390 -13.2390 -12.7417 -12.7417 0.1720 0.1720 0.2210 0.2210 0.3362 0.3362 1.5026 1.5026 1.5751 1.5751 1.6139 1.6139 4.3813 4.3813 4.6375 4.6375 4.9311 4.9311 6.4773 6.4773 6.6172 6.6172 6.8008 6.8008 6.9776 6.9776 7.0646 7.0646 7.0816 7.0816 7.4831 7.4831 k = 0.2955 0.5000 0.2955 ( 5288 PWs) bands (ev): -13.2272 -13.2272 -12.7549 -12.7549 0.1797 0.1797 0.2335 0.2335 0.3602 0.3602 1.4780 1.4780 1.5593 1.5593 1.5992 1.5992 4.3693 4.3693 4.6424 4.6424 4.9795 4.9795 6.4036 6.4036 6.5879 6.5879 6.7621 6.7621 6.9547 6.9547 7.0381 7.0381 7.0919 7.0919 7.5275 7.5275 k = 0.2841 0.5000 0.2841 ( 5304 PWs) bands (ev): -13.2151 -13.2151 -12.7684 -12.7684 0.1877 0.1877 0.2463 0.2463 0.3845 0.3845 1.4525 1.4525 1.5432 1.5432 1.5841 1.5841 4.3569 4.3569 4.6441 4.6441 5.0293 5.0293 6.3361 6.3361 6.5572 6.5572 6.7224 6.7224 6.9288 6.9288 7.0041 7.0041 7.1145 7.1145 7.5731 7.5731 k = 0.2727 0.5000 0.2727 ( 5308 PWs) bands (ev): -13.2028 -13.2028 -12.7821 -12.7821 0.1960 0.1960 0.2593 0.2593 0.4091 0.4091 1.4263 1.4263 1.5269 1.5269 1.5688 1.5688 4.3441 4.3441 4.6420 4.6420 5.0803 5.0803 6.2760 6.2760 6.5255 6.5255 6.6828 6.6828 6.9013 6.9013 6.9712 6.9712 7.1391 7.1391 7.6196 7.6197 k = 0.2614 0.5000 0.2614 ( 5302 PWs) bands (ev): -13.1904 -13.1904 -12.7958 -12.7958 0.2047 0.2047 0.2725 0.2725 0.4339 0.4339 1.3993 1.3993 1.5106 1.5106 1.5531 1.5531 4.3310 4.3310 4.6356 4.6356 5.1321 5.1321 6.2240 6.2240 6.4931 6.4931 6.6441 6.6441 6.8733 6.8733 6.9392 6.9392 7.1647 7.1647 7.6666 7.6666 k = 0.2500 0.5000 0.2500 ( 5302 PWs) bands (ev): -13.1779 -13.1779 -12.8096 -12.8096 0.2137 0.2137 0.2858 0.2858 0.4587 0.4587 1.3716 1.3716 1.4942 1.4942 1.5373 1.5373 4.3177 4.3177 4.6247 4.6247 5.1847 5.1847 6.1807 6.1807 6.4601 6.4601 6.6071 6.6071 6.8452 6.8452 6.9080 6.9080 7.1910 7.1910 7.7136 7.7136 k = 0.2386 0.5000 0.2386 ( 5304 PWs) bands (ev): -13.1653 -13.1653 -12.8234 -12.8234 0.2231 0.2231 0.2992 0.2992 0.4835 0.4835 1.3433 1.3433 1.4779 1.4779 1.5213 1.5213 4.3042 4.3042 4.6093 4.6093 5.2378 5.2378 6.1464 6.1464 6.4269 6.4269 6.5723 6.5723 6.8173 6.8173 6.8776 6.8776 7.2177 7.2177 7.7599 7.7599 k = 0.2273 0.5000 0.2273 ( 5304 PWs) bands (ev): -13.1528 -13.1528 -12.8371 -12.8371 0.2329 0.2329 0.3125 0.3125 0.5080 0.5080 1.3144 1.3144 1.4619 1.4619 1.5051 1.5051 4.2907 4.2907 4.5894 4.5894 5.2910 5.2910 6.1210 6.1210 6.3936 6.3936 6.5401 6.5401 6.7898 6.7898 6.8479 6.8479 7.2446 7.2446 7.8051 7.8051 k = 0.2159 0.5000 0.2159 ( 5300 PWs) bands (ev): -13.1404 -13.1404 -12.8506 -12.8506 0.2431 0.2431 0.3257 0.3257 0.5323 0.5323 1.2850 1.2850 1.4460 1.4460 1.4889 1.4889 4.2773 4.2773 4.5655 4.5655 5.3442 5.3442 6.1042 6.1042 6.3606 6.3606 6.5108 6.5108 6.7630 6.7630 6.8190 6.8190 7.2714 7.2714 7.8482 7.8482 k = 0.2045 0.5000 0.2045 ( 5304 PWs) bands (ev): -13.1282 -13.1282 -12.8638 -12.8638 0.2537 0.2537 0.3388 0.3388 0.5561 0.5561 1.2551 1.2551 1.4305 1.4305 1.4727 1.4727 4.2640 4.2640 4.5380 4.5380 5.3972 5.3972 6.0956 6.0956 6.3281 6.3281 6.4848 6.4848 6.7369 6.7369 6.7911 6.7911 7.2980 7.2980 7.8877 7.8878 k = 0.1932 0.5000 0.1932 ( 5300 PWs) bands (ev): -13.1161 -13.1161 -12.8767 -12.8767 0.2649 0.2649 0.3516 0.3516 0.5794 0.5794 1.2248 1.2248 1.4154 1.4154 1.4566 1.4566 4.2508 4.2508 4.5076 4.5076 5.4496 5.4496 6.0944 6.0944 6.2962 6.2962 6.4620 6.4620 6.7117 6.7117 6.7642 6.7642 7.3243 7.3243 7.8959 7.8969 k = 0.1818 0.5000 0.1818 ( 5288 PWs) bands (ev): -13.1044 -13.1044 -12.8893 -12.8893 0.2765 0.2765 0.3641 0.3641 0.6021 0.6021 1.1942 1.1942 1.4007 1.4007 1.4407 1.4407 4.2380 4.2380 4.4752 4.4752 5.5012 5.5012 6.0999 6.0999 6.2652 6.2652 6.4425 6.4425 6.6876 6.6876 6.7384 6.7384 7.3499 7.3499 7.8793 7.8793 k = 0.1705 0.5000 0.1705 ( 5308 PWs) bands (ev): -13.0931 -13.0931 -12.9015 -12.9015 0.2887 0.2887 0.3762 0.3762 0.6240 0.6240 1.1633 1.1633 1.3866 1.3866 1.4249 1.4249 4.2254 4.2254 4.4415 4.4415 5.5517 5.5517 6.1110 6.1110 6.2353 6.2353 6.4264 6.4264 6.6646 6.6646 6.7139 6.7139 7.3749 7.3749 7.8607 7.8607 k = 0.1591 0.5000 0.1591 ( 5300 PWs) bands (ev): -13.0821 -13.0821 -12.9131 -12.9131 0.3014 0.3014 0.3879 0.3879 0.6452 0.6452 1.1323 1.1323 1.3732 1.3732 1.4095 1.4095 4.2133 4.2133 4.4073 4.4073 5.6009 5.6009 6.1270 6.1270 6.2065 6.2065 6.4136 6.4136 6.6428 6.6428 6.6906 6.6906 7.3989 7.3989 7.8407 7.8407 k = 0.1477 0.5000 0.1477 ( 5290 PWs) bands (ev): -13.0716 -13.0716 -12.9242 -12.9242 0.3147 0.3147 0.3992 0.3992 0.6654 0.6654 1.1012 1.1012 1.3603 1.3603 1.3944 1.3944 4.2017 4.2017 4.3731 4.3731 5.6485 5.6485 6.1469 6.1469 6.1792 6.1792 6.4039 6.4039 6.6224 6.6224 6.6687 6.6687 7.4219 7.4219 7.8192 7.8192 k = 0.1364 0.5000 0.1364 ( 5294 PWs) bands (ev): -13.0617 -13.0617 -12.9347 -12.9347 0.3286 0.3286 0.4098 0.4098 0.6847 0.6847 1.0702 1.0702 1.3483 1.3483 1.3798 1.3798 4.1906 4.1906 4.3397 4.3397 5.6942 5.6942 6.1533 6.1533 6.1699 6.1699 6.3972 6.3972 6.6034 6.6034 6.6482 6.6482 7.4437 7.4438 7.7966 7.7966 k = 0.1250 0.5000 0.1250 ( 5306 PWs) bands (ev): -13.0523 -13.0523 -12.9446 -12.9446 0.3429 0.3429 0.4199 0.4199 0.7029 0.7029 1.0395 1.0395 1.3369 1.3369 1.3657 1.3657 4.1802 4.1802 4.3076 4.3076 5.7377 5.7377 6.1291 6.1291 6.1951 6.1951 6.3931 6.3931 6.5859 6.5859 6.6292 6.6292 7.4643 7.4643 7.7728 7.7728 k = 0.1136 0.5000 0.1136 ( 5304 PWs) bands (ev): -13.0436 -13.0436 -12.9537 -12.9537 0.3578 0.3578 0.4292 0.4292 0.7200 0.7200 1.0092 1.0092 1.3265 1.3265 1.3523 1.3523 4.1704 4.1704 4.2772 4.2772 5.7788 5.7788 6.1066 6.1066 6.2218 6.2218 6.3913 6.3913 6.5701 6.5701 6.6117 6.6117 7.4834 7.4834 7.7484 7.7484 k = 0.1023 0.5000 0.1023 ( 5304 PWs) bands (ev): -13.0355 -13.0355 -12.9622 -12.9622 0.3729 0.3729 0.4379 0.4379 0.7359 0.7359 0.9795 0.9795 1.3168 1.3168 1.3397 1.3397 4.1613 4.1613 4.2488 4.2488 5.8171 5.8171 6.0860 6.0860 6.2492 6.2492 6.3915 6.3915 6.5561 6.5561 6.5958 6.5958 7.5009 7.5009 7.7236 7.7236 k = 0.0909 0.5000 0.0909 ( 5304 PWs) bands (ev): -13.0282 -13.0282 -12.9698 -12.9698 0.3884 0.3884 0.4457 0.4457 0.7505 0.7505 0.9507 0.9507 1.3081 1.3081 1.3279 1.3279 4.1530 4.1530 4.2228 4.2228 5.8525 5.8525 6.0674 6.0674 6.2764 6.2764 6.3932 6.3932 6.5440 6.5440 6.5814 6.5814 7.5169 7.5169 7.6990 7.6990 k = 0.0795 0.5000 0.0795 ( 5304 PWs) bands (ev): -13.0216 -13.0216 -12.9766 -12.9766 0.4039 0.4039 0.4528 0.4528 0.7636 0.7636 0.9231 0.9231 1.3004 1.3004 1.3171 1.3171 4.1455 4.1455 4.1995 4.1995 5.8845 5.8845 6.0507 6.0507 6.3028 6.3028 6.3958 6.3958 6.5339 6.5339 6.5686 6.5686 7.5312 7.5312 7.6751 7.6751 k = 0.0682 0.5000 0.0682 ( 5312 PWs) bands (ev): -13.0159 -13.0159 -12.9826 -12.9826 0.4191 0.4191 0.4590 0.4590 0.7753 0.7753 0.8972 0.8972 1.2937 1.2937 1.3074 1.3074 4.1390 4.1390 4.1789 4.1789 5.9129 5.9129 6.0362 6.0362 6.3276 6.3276 6.3989 6.3989 6.5261 6.5261 6.5573 6.5573 7.5437 7.5437 7.6526 7.6526 k = 0.0568 0.5000 0.0568 ( 5316 PWs) bands (ev): -13.0109 -13.0109 -12.9877 -12.9877 0.4337 0.4337 0.4643 0.4643 0.7854 0.7854 0.8733 0.8733 1.2880 1.2880 1.2989 1.2989 4.1334 4.1334 4.1613 4.1613 5.9374 5.9374 6.0238 6.0238 6.3499 6.3499 6.4020 6.4020 6.5205 6.5205 6.5476 6.5476 7.5544 7.5544 7.6320 7.6320 k = 0.0455 0.5000 0.0455 ( 5320 PWs) bands (ev): -13.0069 -13.0069 -12.9920 -12.9920 0.4472 0.4472 0.4687 0.4687 0.7938 0.7938 0.8521 0.8521 1.2834 1.2834 1.2916 1.2916 4.1287 4.1287 4.1468 4.1468 5.9579 5.9579 6.0136 6.0136 6.3692 6.3692 6.4047 6.4047 6.5171 6.5171 6.5394 6.5394 7.5633 7.5633 7.6141 7.6141 k = 0.0341 0.5000 0.0341 ( 5318 PWs) bands (ev): -13.0037 -13.0037 -12.9953 -12.9953 0.4590 0.4590 0.4721 0.4721 0.8004 0.8004 0.8343 0.8343 1.2799 1.2799 1.2857 1.2857 4.1250 4.1250 4.1354 4.1354 5.9741 5.9741 6.0056 6.0056 6.3848 6.3848 6.4067 6.4067 6.5157 6.5157 6.5327 6.5327 7.5703 7.5703 7.5994 7.5994 k = 0.0227 0.5000 0.0227 ( 5314 PWs) bands (ev): -13.0014 -13.0014 -12.9976 -12.9976 0.4682 0.4682 0.4746 0.4746 0.8053 0.8053 0.8207 0.8207 1.2775 1.2775 1.2813 1.2813 4.1224 4.1224 4.1272 4.1272 5.9857 5.9857 5.9999 5.9999 6.3963 6.3963 6.4079 6.4079 6.5159 6.5159 6.5272 6.5272 7.5754 7.5754 7.5885 7.5885 k = 0.0114 0.5000 0.0114 ( 5310 PWs) bands (ev): -13.0000 -13.0000 -12.9990 -12.9990 0.4741 0.4741 0.4761 0.4761 0.8082 0.8082 0.8121 0.8121 1.2764 1.2764 1.2782 1.2782 4.1208 4.1208 4.1223 4.1223 5.9928 5.9928 5.9964 5.9964 6.4037 6.4037 6.4083 6.4083 6.5173 6.5173 6.5229 6.5229 7.5784 7.5784 7.5818 7.5818 k = 0.0000 0.5000-0.0000 ( 5294 PWs) bands (ev): -12.9995 -12.9995 -12.9995 -12.9995 0.4764 0.4764 0.4764 0.4764 0.8092 0.8092 0.8092 0.8092 1.2767 1.2767 1.2767 1.2767 4.1205 4.1205 4.1205 4.1205 5.9952 5.9952 5.9952 5.9952 6.4073 6.4073 6.4073 6.4073 6.5197 6.5197 6.5197 6.5197 7.5795 7.5795 7.5795 7.5795 k = 0.5000 0.5000-0.0000 ( 5280 PWs) bands (ev): -12.9967 -12.9967 -12.9967 -12.9967 0.2198 0.2198 0.2198 0.2198 0.9375 0.9375 0.9375 0.9375 1.5429 1.5429 1.5429 1.5429 4.9029 4.9029 4.9029 4.9029 5.2623 5.2623 5.2623 5.2623 6.6407 6.6407 6.6407 6.6407 6.7690 6.7690 6.7690 6.7690 7.3960 7.3960 7.3960 7.3960 k = 0.5000 0.5000 0.0161 ( 5280 PWs) bands (ev): -13.0153 -13.0153 -12.9780 -12.9780 0.2193 0.2193 0.2196 0.2196 0.8970 0.8970 0.9779 0.9779 1.5426 1.5426 1.5442 1.5442 4.9013 4.9013 4.9015 4.9015 5.2016 5.2016 5.3259 5.3259 6.6411 6.6411 6.6451 6.6451 6.7687 6.7687 6.7716 6.7716 7.3725 7.3725 7.4206 7.4206 k = 0.5000 0.5000 0.0323 ( 5296 PWs) bands (ev): -13.0338 -13.0338 -12.9593 -12.9593 0.2182 0.2182 0.2187 0.2187 0.8565 0.8565 1.0181 1.0181 1.5433 1.5433 1.5466 1.5466 4.8969 4.8969 4.8973 4.8973 5.1438 5.1438 5.3924 5.3924 6.6462 6.6462 6.6543 6.6543 6.7706 6.7706 6.7764 6.7764 7.3503 7.3503 7.4465 7.4465 k = 0.5000 0.5000 0.0484 ( 5312 PWs) bands (ev): -13.0521 -13.0521 -12.9407 -12.9407 0.2164 0.2164 0.2172 0.2172 0.8159 0.8159 1.0579 1.0579 1.5450 1.5450 1.5499 1.5499 4.8897 4.8897 4.8903 4.8903 5.0889 5.0889 5.4617 5.4617 6.6558 6.6558 6.6681 6.6681 6.7746 6.7746 6.7835 6.7835 7.3291 7.3291 7.4737 7.4737 k = 0.5000 0.5000 0.0645 ( 5312 PWs) bands (ev): -13.0702 -13.0702 -12.9220 -12.9220 0.2140 0.2140 0.2151 0.2151 0.7756 0.7756 1.0973 1.0973 1.5477 1.5477 1.5542 1.5542 4.8799 4.8799 4.8806 4.8806 5.0370 5.0370 5.5337 5.5337 6.6698 6.6698 6.6865 6.6865 6.7806 6.7806 6.7927 6.7927 7.3091 7.3091 7.5022 7.5023 k = 0.5000 0.5000 0.0806 ( 5320 PWs) bands (ev): -13.0881 -13.0881 -12.9035 -12.9035 0.2111 0.2111 0.2124 0.2124 0.7354 0.7354 1.1363 1.1363 1.5514 1.5514 1.5594 1.5594 4.8677 4.8677 4.8686 4.8686 4.9880 4.9880 5.6082 5.6082 6.6879 6.6879 6.7092 6.7092 6.7885 6.7885 6.8042 6.8042 7.2902 7.2902 7.5285 7.5294 k = 0.5000 0.5000 0.0968 ( 5328 PWs) bands (ev): -13.1056 -13.1056 -12.8852 -12.8852 0.2075 0.2075 0.2092 0.2092 0.6956 0.6956 1.1747 1.1747 1.5559 1.5559 1.5655 1.5655 4.8534 4.8534 4.8543 4.8543 4.9419 4.9419 5.6851 5.6851 6.7098 6.7098 6.7361 6.7361 6.7981 6.7981 6.8179 6.8179 7.2724 7.2724 7.4876 7.4876 k = 0.5000 0.5000 0.1129 ( 5328 PWs) bands (ev): -13.1228 -13.1228 -12.8671 -12.8671 0.2035 0.2035 0.2054 0.2054 0.6563 0.6563 1.2124 1.2124 1.5613 1.5613 1.5724 1.5724 4.8371 4.8371 4.8382 4.8382 4.8986 4.8986 5.7642 5.7642 6.7349 6.7349 6.7669 6.7669 6.8093 6.8093 6.8338 6.8338 7.2558 7.2558 7.4404 7.4404 k = 0.5000 0.5000 0.1290 ( 5320 PWs) bands (ev): -13.1396 -13.1396 -12.8493 -12.8493 0.1989 0.1989 0.2012 0.2012 0.6175 0.6175 1.2494 1.2494 1.5675 1.5675 1.5800 1.5800 4.8192 4.8192 4.8205 4.8205 4.8582 4.8582 5.8451 5.8451 6.7626 6.7626 6.8014 6.8014 6.8219 6.8219 6.8523 6.8523 7.2406 7.2406 7.3932 7.3932 k = 0.5000 0.5000 0.1452 ( 5308 PWs) bands (ev): -13.1560 -13.1560 -12.8317 -12.8317 0.1940 0.1940 0.1966 0.1966 0.5794 0.5794 1.2857 1.2857 1.5744 1.5744 1.5883 1.5883 4.7997 4.7997 4.8014 4.8014 4.8208 4.8208 5.9277 5.9277 6.7919 6.7919 6.8347 6.8347 6.8402 6.8402 6.8737 6.8737 7.2268 7.2268 7.3465 7.3465 k = 0.5000 0.5000 0.1613 ( 5292 PWs) bands (ev): -13.1720 -13.1720 -12.8145 -12.8145 0.1887 0.1887 0.1917 0.1917 0.5420 0.5420 1.3211 1.3211 1.5819 1.5819 1.5972 1.5972 4.7776 4.7776 4.7814 4.7814 4.7874 4.7874 6.0114 6.0114 6.8214 6.8214 6.8496 6.8496 6.8809 6.8809 6.8990 6.8990 7.2147 7.2147 7.3008 7.3008 k = 0.5000 0.5000 0.1774 ( 5300 PWs) bands (ev): -13.1874 -13.1874 -12.7978 -12.7978 0.1831 0.1831 0.1864 0.1864 0.5055 0.5055 1.3555 1.3555 1.5900 1.5900 1.6066 1.6066 4.7496 4.7496 4.7606 4.7606 4.7619 4.7619 6.0957 6.0957 6.8496 6.8497 6.8647 6.8647 6.9250 6.9250 6.9291 6.9291 7.2047 7.2047 7.2564 7.2564 k = 0.5000 0.5000 0.1935 ( 5316 PWs) bands (ev): -13.2024 -13.2024 -12.7815 -12.7815 0.1773 0.1773 0.1809 0.1809 0.4700 0.4700 1.3889 1.3889 1.5986 1.5986 1.6165 1.6165 4.7201 4.7201 4.7394 4.7394 4.7399 4.7399 6.1800 6.1800 6.8756 6.8756 6.8801 6.8801 6.9645 6.9645 6.9717 6.9717 7.1974 7.1974 7.2136 7.2136 k = 0.5000 0.5000 0.2097 ( 5304 PWs) bands (ev): -13.2167 -13.2167 -12.7657 -12.7657 0.1713 0.1713 0.1753 0.1753 0.4356 0.4356 1.4212 1.4212 1.6075 1.6075 1.6267 1.6267 4.6923 4.6923 4.7179 4.7179 4.7182 4.7182 6.2634 6.2634 6.8955 6.8955 6.8992 6.8992 7.0045 7.0045 7.0204 7.0204 7.1730 7.1730 7.1935 7.1935 k = 0.5000 0.5000 0.2258 ( 5304 PWs) bands (ev): -13.2305 -13.2305 -12.7505 -12.7505 0.1651 0.1651 0.1695 0.1695 0.4024 0.4024 1.4524 1.4524 1.6167 1.6167 1.6371 1.6371 4.6666 4.6666 4.6965 4.6965 4.6968 4.6968 6.3449 6.3449 6.9106 6.9106 6.9210 6.9210 7.0477 7.0477 7.0688 7.0688 7.1370 7.1370 7.1943 7.1943 k = 0.5000 0.5000 0.2419 ( 5300 PWs) bands (ev): -13.2437 -13.2437 -12.7358 -12.7358 0.1590 0.1590 0.1637 0.1637 0.3705 0.3705 1.4822 1.4822 1.6261 1.6261 1.6477 1.6477 4.6429 4.6429 4.6753 4.6753 4.6756 4.6756 6.4229 6.4229 6.9249 6.9249 6.9413 6.9413 7.0848 7.0848 7.0925 7.0925 7.1378 7.1378 7.2017 7.2017 k = 0.5000 0.5000 0.2581 ( 5304 PWs) bands (ev): -13.2561 -13.2561 -12.7218 -12.7218 0.1528 0.1528 0.1579 0.1579 0.3400 0.3400 1.5107 1.5107 1.6355 1.6355 1.6583 1.6583 4.6212 4.6212 4.6545 4.6545 4.6549 4.6549 6.4958 6.4958 6.9379 6.9379 6.9603 6.9603 7.0561 7.0561 7.1363 7.1363 7.1882 7.1882 7.2189 7.2189 k = 0.5000 0.5000 0.2742 ( 5304 PWs) bands (ev): -13.2680 -13.2680 -12.7085 -12.7085 0.1468 0.1468 0.1522 0.1522 0.3109 0.3109 1.5378 1.5378 1.6450 1.6450 1.6689 1.6689 4.6015 4.6015 4.6344 4.6344 4.6349 4.6349 6.5615 6.5615 6.9477 6.9477 6.9783 6.9783 7.0273 7.0273 7.1764 7.1764 7.2446 7.2446 7.2492 7.2493 k = 0.5000 0.5000 0.2903 ( 5304 PWs) bands (ev): -13.2791 -13.2791 -12.6960 -12.6960 0.1408 0.1408 0.1466 0.1466 0.2835 0.2835 1.5634 1.5634 1.6543 1.6543 1.6794 1.6794 4.5836 4.5836 4.6151 4.6151 4.6156 4.6156 6.6181 6.6181 6.9496 6.9496 6.9950 6.9950 7.0071 7.0071 7.2146 7.2146 7.2767 7.2767 7.2988 7.2989 k = 0.5000 0.5000 0.3065 ( 5316 PWs) bands (ev): -13.2895 -13.2895 -12.6841 -12.6841 0.1351 0.1351 0.1412 0.1412 0.2577 0.2577 1.5873 1.5873 1.6634 1.6634 1.6897 1.6897 4.5674 4.5674 4.5966 4.5966 4.5973 4.5973 6.6644 6.6644 6.9370 6.9370 7.0024 7.0024 7.0105 7.0105 7.2527 7.2527 7.2562 7.2562 7.3472 7.3474 k = 0.5000 0.5000 0.3226 ( 5308 PWs) bands (ev): -13.2991 -13.2991 -12.6731 -12.6731 0.1296 0.1296 0.1360 0.1360 0.2337 0.2337 1.6096 1.6096 1.6722 1.6722 1.6997 1.6997 4.5528 4.5528 4.5792 4.5792 4.5800 4.5800 6.7001 6.7001 6.9157 6.9157 7.0076 7.0076 7.0244 7.0244 7.2277 7.2277 7.3041 7.3041 7.4030 7.4031 k = 0.5000 0.5000 0.3387 ( 5324 PWs) bands (ev): -13.3080 -13.3080 -12.6630 -12.6630 0.1243 0.1243 0.1312 0.1312 0.2115 0.2115 1.6300 1.6300 1.6805 1.6805 1.7093 1.7093 4.5398 4.5398 4.5630 4.5630 4.5639 4.5639 6.7261 6.7261 6.8928 6.8928 7.0155 7.0155 7.0367 7.0367 7.2047 7.2047 7.3583 7.3583 7.4616 7.4618 k = 0.5000 0.5000 0.3548 ( 5332 PWs) bands (ev): -13.3160 -13.3160 -12.6536 -12.6536 0.1195 0.1195 0.1266 0.1266 0.1912 0.1912 1.6486 1.6486 1.6884 1.6884 1.7186 1.7186 4.5283 4.5283 4.5480 4.5480 4.5490 4.5490 6.7441 6.7441 6.8709 6.8709 7.0237 7.0237 7.0472 7.0472 7.1841 7.1841 7.4167 7.4167 7.5217 7.5218 k = 0.5000 0.5000 0.3710 ( 5340 PWs) bands (ev): -13.3233 -13.3233 -12.6452 -12.6452 0.1149 0.1149 0.1224 0.1224 0.1729 0.1729 1.6651 1.6651 1.6957 1.6957 1.7273 1.7273 4.5182 4.5182 4.5344 4.5344 4.5355 4.5355 6.7560 6.7560 6.8507 6.8507 7.0314 7.0314 7.0558 7.0558 7.1663 7.1663 7.4767 7.4767 7.5824 7.5824 k = 0.5000 0.5000 0.3871 ( 5344 PWs) bands (ev): -13.3298 -13.3298 -12.6377 -12.6377 0.1108 0.1108 0.1186 0.1186 0.1567 0.1567 1.6797 1.6797 1.7023 1.7023 1.7355 1.7355 4.5094 4.5094 4.5223 4.5223 4.5234 4.5234 6.7636 6.7636 6.8326 6.8326 7.0383 7.0383 7.0621 7.0621 7.1514 7.1514 7.5357 7.5357 7.6425 7.6428 k = 0.5000 0.5000 0.4032 ( 5340 PWs) bands (ev): -13.3354 -13.3354 -12.6312 -12.6312 0.1070 0.1070 0.1153 0.1153 0.1426 0.1426 1.6921 1.6921 1.7082 1.7082 1.7429 1.7429 4.5020 4.5020 4.5116 4.5116 4.5128 4.5128 6.7681 6.7681 6.8168 6.8168 7.0443 7.0443 7.0661 7.0661 7.1398 7.1398 7.5914 7.5914 7.7007 7.7009 k = 0.5000 0.5000 0.4194 ( 5340 PWs) bands (ev): -13.3402 -13.3402 -12.6256 -12.6256 0.1037 0.1037 0.1124 0.1124 0.1308 0.1308 1.7025 1.7025 1.7133 1.7133 1.7497 1.7497 4.4957 4.4957 4.5024 4.5024 4.5038 4.5038 6.7706 6.7706 6.8033 6.8033 7.0493 7.0493 7.0676 7.0676 7.1317 7.1317 7.6422 7.6422 7.7553 7.7555 k = 0.5000 0.5000 0.4355 ( 5348 PWs) bands (ev): -13.3441 -13.3441 -12.6211 -12.6211 0.1007 0.1007 0.1100 0.1100 0.1212 0.1212 1.7109 1.7109 1.7175 1.7175 1.7554 1.7554 4.4906 4.4906 4.4949 4.4949 4.4963 4.4963 6.7718 6.7718 6.7922 6.7922 7.0534 7.0534 7.0669 7.0669 7.1269 7.1269 7.6864 7.6864 7.8042 7.8044 k = 0.5000 0.5000 0.4516 ( 5348 PWs) bands (ev): -13.3471 -13.3471 -12.6175 -12.6175 0.0980 0.0980 0.1081 0.1081 0.1141 0.1141 1.7172 1.7172 1.7209 1.7209 1.7601 1.7601 4.4867 4.4867 4.4890 4.4890 4.4906 4.4906 6.7722 6.7722 6.7835 6.7835 7.0566 7.0566 7.0650 7.0650 7.1245 7.1245 7.7228 7.7228 7.8452 7.8458 k = 0.5000 0.5000 0.4677 ( 5356 PWs) bands (ev): -13.3493 -13.3493 -12.6149 -12.6149 0.0958 0.0958 0.1068 0.1068 0.1092 0.1092 1.7217 1.7217 1.7233 1.7233 1.7636 1.7636 4.4838 4.4838 4.4848 4.4848 4.4865 4.4865 6.7723 6.7723 6.7773 6.7773 7.0588 7.0588 7.0628 7.0628 7.1235 7.1235 7.7499 7.7499 7.8763 7.8772 k = 0.5000 0.5000 0.4839 ( 5392 PWs) bands (ev): -13.3507 -13.3507 -12.6134 -12.6134 0.0943 0.0943 0.1060 0.1060 0.1065 0.1065 1.7244 1.7244 1.7248 1.7248 1.7658 1.7658 4.4820 4.4820 4.4822 4.4822 4.4841 4.4841 6.7723 6.7723 6.7735 6.7735 7.0602 7.0602 7.0612 7.0612 7.1232 7.1232 7.7667 7.7667 7.8957 7.8959 k = 0.5000 0.5000 0.5000 ( 5400 PWs) bands (ev): -13.3511 -13.3511 -12.6129 -12.6129 0.0937 0.0937 0.1057 0.1057 0.1057 0.1057 1.7253 1.7253 1.7253 1.7253 1.7665 1.7665 4.4814 4.4814 4.4814 4.4814 4.4834 4.4834 6.7723 6.7723 6.7723 6.7723 7.0606 7.0606 7.0606 7.0606 7.1232 7.1232 7.7725 7.7725 7.9023 7.9023 Writing output data file Zr2O.save init_run : 0.28s CPU 2.61s WALL ( 1 calls) electrons : 179.52s CPU 182.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 179.51s CPU 182.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 241 calls) cegterg : 166.90s CPU 168.99s WALL ( 777 calls) Called by sum_band: Called by *egterg: h_psi : 100.95s CPU 102.64s WALL ( 13929 calls) s_psi : 1.73s CPU 1.80s WALL ( 13929 calls) g_psi : 0.31s CPU 0.31s WALL ( 12911 calls) cdiaghg : 57.47s CPU 58.12s WALL ( 13152 calls) cegterg:over : 5.70s CPU 5.74s WALL ( 12911 calls) cegterg:upda : 5.90s CPU 5.72s WALL ( 12911 calls) cegterg:last : 2.88s CPU 2.88s WALL ( 1878 calls) cdiaghg:chol : 3.18s CPU 3.21s WALL ( 13152 calls) cdiaghg:inve : 1.63s CPU 1.61s WALL ( 13152 calls) cdiaghg:para : 3.45s CPU 3.35s WALL ( 26304 calls) Called by h_psi: h_psi:vloc : 93.42s CPU 95.01s WALL ( 13929 calls) h_psi:vnl : 7.26s CPU 7.37s WALL ( 13929 calls) add_vuspsi : 3.02s CPU 2.93s WALL ( 13929 calls) General routines calbec : 4.20s CPU 4.40s WALL ( 13929 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 87.51s CPU 89.03s WALL ( 844200 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.13s WALL ( 482 calls) Parallel routines fft_scatter : 30.46s CPU 30.78s WALL ( 844223 calls) PWSCF : 3m 8.81s CPU 3m23.09s WALL This run was terminated on: 21: 7:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=