Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:48:33 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./RbGeI3.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 20 6 1414 596 92 Max 38 21 7 1421 621 98 Sum 2629 1489 437 101943 43867 6931 bravais-lattice index = 14 lattice parameter (alat) = 11.3270 a.u. unit-cell volume = 1453.2714 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.327018 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) I 7.00 126.90450 I( 1.00) Rb 9.00 85.46780 Rb( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 209 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047847 k( 2) = ( 0.0000000 0.0185185 -0.0000000), wk = 0.0047847 k( 3) = ( 0.0000000 0.0370370 -0.0000000), wk = 0.0047847 k( 4) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0047847 k( 5) = ( 0.0000000 0.0740741 -0.0000000), wk = 0.0047847 k( 6) = ( 0.0000000 0.0925926 -0.0000000), wk = 0.0047847 k( 7) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0047847 k( 8) = ( 0.0000000 0.1296296 -0.0000000), wk = 0.0047847 k( 9) = ( 0.0000000 0.1481482 -0.0000000), wk = 0.0047847 k( 10) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0047847 k( 11) = ( 0.0000000 0.1851852 -0.0000000), wk = 0.0047847 k( 12) = ( 0.0000000 0.2037037 -0.0000000), wk = 0.0047847 k( 13) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0047847 k( 14) = ( 0.0000000 0.2407407 -0.0000000), wk = 0.0047847 k( 15) = ( 0.0000000 0.2592593 -0.0000000), wk = 0.0047847 k( 16) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0047847 k( 17) = ( 0.0000000 0.2962963 -0.0000000), wk = 0.0047847 k( 18) = ( 0.0000000 0.3148148 -0.0000000), wk = 0.0047847 k( 19) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0047847 k( 20) = ( 0.0000000 0.3518519 -0.0000000), wk = 0.0047847 k( 21) = ( 0.0000000 0.3703704 -0.0000000), wk = 0.0047847 k( 22) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0047847 k( 23) = ( 0.0000000 0.4074074 -0.0000000), wk = 0.0047847 k( 24) = ( 0.0000000 0.4259259 -0.0000000), wk = 0.0047847 k( 25) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0047847 k( 26) = ( 0.0000000 0.4629630 -0.0000000), wk = 0.0047847 k( 27) = ( 0.0000000 0.4814815 -0.0000000), wk = 0.0047847 k( 28) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0047847 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0047847 k( 30) = ( 0.0185185 0.5000000 -0.0000000), wk = 0.0047847 k( 31) = ( 0.0370370 0.5000000 -0.0000000), wk = 0.0047847 k( 32) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0047847 k( 33) = ( 0.0740741 0.5000000 -0.0000000), wk = 0.0047847 k( 34) = ( 0.0925926 0.5000000 -0.0000000), wk = 0.0047847 k( 35) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0047847 k( 36) = ( 0.1296296 0.5000000 -0.0000000), wk = 0.0047847 k( 37) = ( 0.1481482 0.5000000 -0.0000000), wk = 0.0047847 k( 38) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0047847 k( 39) = ( 0.1851852 0.5000000 -0.0000000), wk = 0.0047847 k( 40) = ( 0.2037037 0.5000000 -0.0000000), wk = 0.0047847 k( 41) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0047847 k( 42) = ( 0.2407407 0.5000000 -0.0000000), wk = 0.0047847 k( 43) = ( 0.2592593 0.5000000 -0.0000000), wk = 0.0047847 k( 44) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0047847 k( 45) = ( 0.2962963 0.5000000 -0.0000000), wk = 0.0047847 k( 46) = ( 0.3148148 0.5000000 -0.0000000), wk = 0.0047847 k( 47) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0047847 k( 48) = ( 0.3518519 0.5000000 -0.0000000), wk = 0.0047847 k( 49) = ( 0.3703704 0.5000000 -0.0000000), wk = 0.0047847 k( 50) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0047847 k( 51) = ( 0.4074074 0.5000000 -0.0000000), wk = 0.0047847 k( 52) = ( 0.4259259 0.5000000 -0.0000000), wk = 0.0047847 k( 53) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0047847 k( 54) = ( 0.4629630 0.5000000 -0.0000000), wk = 0.0047847 k( 55) = ( 0.4814815 0.5000000 -0.0000000), wk = 0.0047847 k( 56) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0047847 k( 57) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0047847 k( 58) = ( 0.4868421 0.4868421 -0.0000000), wk = 0.0047847 k( 59) = ( 0.4736842 0.4736842 -0.0000000), wk = 0.0047847 k( 60) = ( 0.4605263 0.4605263 -0.0000000), wk = 0.0047847 k( 61) = ( 0.4473684 0.4473684 -0.0000000), wk = 0.0047847 k( 62) = ( 0.4342105 0.4342105 -0.0000000), wk = 0.0047847 k( 63) = ( 0.4210526 0.4210526 -0.0000000), wk = 0.0047847 k( 64) = ( 0.4078947 0.4078947 -0.0000000), wk = 0.0047847 k( 65) = ( 0.3947368 0.3947368 -0.0000000), wk = 0.0047847 k( 66) = ( 0.3815789 0.3815789 -0.0000000), wk = 0.0047847 k( 67) = ( 0.3684211 0.3684210 -0.0000000), wk = 0.0047847 k( 68) = ( 0.3552632 0.3552632 -0.0000000), wk = 0.0047847 k( 69) = ( 0.3421053 0.3421053 -0.0000000), wk = 0.0047847 k( 70) = ( 0.3289474 0.3289474 -0.0000000), wk = 0.0047847 k( 71) = ( 0.3157895 0.3157895 -0.0000000), wk = 0.0047847 k( 72) = ( 0.3026316 0.3026316 -0.0000000), wk = 0.0047847 k( 73) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0047847 k( 74) = ( 0.2763158 0.2763158 -0.0000000), wk = 0.0047847 k( 75) = ( 0.2631579 0.2631579 -0.0000000), wk = 0.0047847 k( 76) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0047847 k( 77) = ( 0.2368421 0.2368421 -0.0000000), wk = 0.0047847 k( 78) = ( 0.2236842 0.2236842 -0.0000000), wk = 0.0047847 k( 79) = ( 0.2105263 0.2105263 -0.0000000), wk = 0.0047847 k( 80) = ( 0.1973684 0.1973684 -0.0000000), wk = 0.0047847 k( 81) = ( 0.1842105 0.1842105 -0.0000000), wk = 0.0047847 k( 82) = ( 0.1710526 0.1710526 -0.0000000), wk = 0.0047847 k( 83) = ( 0.1578947 0.1578947 -0.0000000), wk = 0.0047847 k( 84) = ( 0.1447368 0.1447368 -0.0000000), wk = 0.0047847 k( 85) = ( 0.1315790 0.1315790 -0.0000000), wk = 0.0047847 k( 86) = ( 0.1184210 0.1184210 -0.0000000), wk = 0.0047847 k( 87) = ( 0.1052632 0.1052632 -0.0000000), wk = 0.0047847 k( 88) = ( 0.0921053 0.0921053 -0.0000000), wk = 0.0047847 k( 89) = ( 0.0789474 0.0789474 -0.0000000), wk = 0.0047847 k( 90) = ( 0.0657895 0.0657895 -0.0000000), wk = 0.0047847 k( 91) = ( 0.0526316 0.0526316 -0.0000000), wk = 0.0047847 k( 92) = ( 0.0394737 0.0394737 -0.0000000), wk = 0.0047847 k( 93) = ( 0.0263158 0.0263158 -0.0000000), wk = 0.0047847 k( 94) = ( 0.0131579 0.0131579 -0.0000000), wk = 0.0047847 k( 95) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047847 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047847 k( 97) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0047847 k( 98) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0047847 k( 99) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0047847 k( 100) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0047847 k( 101) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0047847 k( 102) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0047847 k( 103) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0047847 k( 104) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0047847 k( 105) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0047847 k( 106) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0047847 k( 107) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0047847 k( 108) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0047847 k( 109) = ( 0.1413043 0.1413043 0.1413043), wk = 0.0047847 k( 110) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0047847 k( 111) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0047847 k( 112) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0047847 k( 113) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0047847 k( 114) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0047847 k( 115) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0047847 k( 116) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0047847 k( 117) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0047847 k( 118) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0047847 k( 119) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0047847 k( 120) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0047847 k( 121) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0047847 k( 122) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0047847 k( 123) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0047847 k( 124) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0047847 k( 125) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0047847 k( 126) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0047847 k( 127) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0047847 k( 128) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0047847 k( 129) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0047847 k( 130) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0047847 k( 131) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0047847 k( 132) = ( 0.3913044 0.3913043 0.3913043), wk = 0.0047847 k( 133) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0047847 k( 134) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0047847 k( 135) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0047847 k( 136) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0047847 k( 137) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0047847 k( 138) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0047847 k( 139) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0047847 k( 140) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0047847 k( 141) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0047847 k( 142) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047847 k( 143) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047847 k( 144) = ( 0.4868421 0.5000000 0.4868421), wk = 0.0047847 k( 145) = ( 0.4736842 0.5000000 0.4736842), wk = 0.0047847 k( 146) = ( 0.4605263 0.5000000 0.4605263), wk = 0.0047847 k( 147) = ( 0.4473684 0.5000000 0.4473684), wk = 0.0047847 k( 148) = ( 0.4342105 0.5000000 0.4342105), wk = 0.0047847 k( 149) = ( 0.4210526 0.5000000 0.4210526), wk = 0.0047847 k( 150) = ( 0.4078947 0.5000000 0.4078947), wk = 0.0047847 k( 151) = ( 0.3947368 0.5000000 0.3947368), wk = 0.0047847 k( 152) = ( 0.3815789 0.5000000 0.3815789), wk = 0.0047847 k( 153) = ( 0.3684211 0.5000000 0.3684210), wk = 0.0047847 k( 154) = ( 0.3552632 0.5000000 0.3552632), wk = 0.0047847 k( 155) = ( 0.3421053 0.5000000 0.3421053), wk = 0.0047847 k( 156) = ( 0.3289474 0.5000000 0.3289474), wk = 0.0047847 k( 157) = ( 0.3157895 0.5000000 0.3157895), wk = 0.0047847 k( 158) = ( 0.3026316 0.5000000 0.3026316), wk = 0.0047847 k( 159) = ( 0.2894737 0.5000000 0.2894737), wk = 0.0047847 k( 160) = ( 0.2763158 0.5000000 0.2763158), wk = 0.0047847 k( 161) = ( 0.2631579 0.5000000 0.2631579), wk = 0.0047847 k( 162) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0047847 k( 163) = ( 0.2368421 0.5000000 0.2368421), wk = 0.0047847 k( 164) = ( 0.2236842 0.5000000 0.2236842), wk = 0.0047847 k( 165) = ( 0.2105263 0.5000000 0.2105263), wk = 0.0047847 k( 166) = ( 0.1973684 0.5000000 0.1973684), wk = 0.0047847 k( 167) = ( 0.1842105 0.5000000 0.1842105), wk = 0.0047847 k( 168) = ( 0.1710526 0.5000000 0.1710526), wk = 0.0047847 k( 169) = ( 0.1578947 0.5000000 0.1578947), wk = 0.0047847 k( 170) = ( 0.1447368 0.5000000 0.1447368), wk = 0.0047847 k( 171) = ( 0.1315790 0.5000000 0.1315789), wk = 0.0047847 k( 172) = ( 0.1184210 0.5000000 0.1184210), wk = 0.0047847 k( 173) = ( 0.1052632 0.5000000 0.1052632), wk = 0.0047847 k( 174) = ( 0.0921053 0.5000000 0.0921053), wk = 0.0047847 k( 175) = ( 0.0789474 0.5000000 0.0789474), wk = 0.0047847 k( 176) = ( 0.0657895 0.5000000 0.0657895), wk = 0.0047847 k( 177) = ( 0.0526316 0.5000000 0.0526316), wk = 0.0047847 k( 178) = ( 0.0394737 0.5000000 0.0394737), wk = 0.0047847 k( 179) = ( 0.0263158 0.5000000 0.0263158), wk = 0.0047847 k( 180) = ( 0.0131579 0.5000000 0.0131579), wk = 0.0047847 k( 181) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0047847 k( 182) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0047847 k( 183) = ( 0.5000000 0.5000000 0.0185185), wk = 0.0047847 k( 184) = ( 0.5000000 0.5000000 0.0370370), wk = 0.0047847 k( 185) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0047847 k( 186) = ( 0.5000000 0.5000000 0.0740741), wk = 0.0047847 k( 187) = ( 0.5000000 0.5000000 0.0925926), wk = 0.0047847 k( 188) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0047847 k( 189) = ( 0.5000000 0.5000000 0.1296296), wk = 0.0047847 k( 190) = ( 0.5000000 0.5000000 0.1481481), wk = 0.0047847 k( 191) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0047847 k( 192) = ( 0.5000000 0.5000000 0.1851852), wk = 0.0047847 k( 193) = ( 0.5000000 0.5000000 0.2037037), wk = 0.0047847 k( 194) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0047847 k( 195) = ( 0.5000000 0.5000000 0.2407407), wk = 0.0047847 k( 196) = ( 0.5000000 0.5000000 0.2592593), wk = 0.0047847 k( 197) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0047847 k( 198) = ( 0.5000000 0.5000000 0.2962963), wk = 0.0047847 k( 199) = ( 0.5000000 0.5000000 0.3148148), wk = 0.0047847 k( 200) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0047847 k( 201) = ( 0.5000000 0.5000000 0.3518518), wk = 0.0047847 k( 202) = ( 0.5000000 0.5000000 0.3703704), wk = 0.0047847 k( 203) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0047847 k( 204) = ( 0.5000000 0.5000000 0.4074074), wk = 0.0047847 k( 205) = ( 0.5000000 0.5000000 0.4259259), wk = 0.0047847 k( 206) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0047847 k( 207) = ( 0.5000000 0.5000000 0.4629630), wk = 0.0047847 k( 208) = ( 0.5000000 0.5000000 0.4814815), wk = 0.0047847 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047847 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047847 k( 2) = ( 0.0000000 0.0185185 0.0000000), wk = 0.0047847 k( 3) = ( 0.0000000 0.0370370 0.0000000), wk = 0.0047847 k( 4) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0047847 k( 5) = ( 0.0000000 0.0740741 0.0000000), wk = 0.0047847 k( 6) = ( 0.0000000 0.0925926 0.0000000), wk = 0.0047847 k( 7) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0047847 k( 8) = ( 0.0000000 0.1296296 0.0000000), wk = 0.0047847 k( 9) = ( 0.0000000 0.1481482 0.0000000), wk = 0.0047847 k( 10) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0047847 k( 11) = ( 0.0000000 0.1851852 0.0000000), wk = 0.0047847 k( 12) = ( 0.0000000 0.2037037 0.0000000), wk = 0.0047847 k( 13) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0047847 k( 14) = ( 0.0000000 0.2407407 0.0000000), wk = 0.0047847 k( 15) = ( 0.0000000 0.2592593 0.0000000), wk = 0.0047847 k( 16) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0047847 k( 17) = ( 0.0000000 0.2962963 0.0000000), wk = 0.0047847 k( 18) = ( 0.0000000 0.3148148 0.0000000), wk = 0.0047847 k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0047847 k( 20) = ( 0.0000000 0.3518519 0.0000000), wk = 0.0047847 k( 21) = ( 0.0000000 0.3703704 0.0000000), wk = 0.0047847 k( 22) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0047847 k( 23) = ( 0.0000000 0.4074074 0.0000000), wk = 0.0047847 k( 24) = ( 0.0000000 0.4259259 0.0000000), wk = 0.0047847 k( 25) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0047847 k( 26) = ( 0.0000000 0.4629630 0.0000000), wk = 0.0047847 k( 27) = ( 0.0000000 0.4814815 0.0000000), wk = 0.0047847 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0047847 k( 29) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0047847 k( 30) = ( 0.0185185 0.5000000 0.0000000), wk = 0.0047847 k( 31) = ( 0.0370370 0.5000000 0.0000000), wk = 0.0047847 k( 32) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0047847 k( 33) = ( 0.0740741 0.5000000 0.0000000), wk = 0.0047847 k( 34) = ( 0.0925926 0.5000000 0.0000000), wk = 0.0047847 k( 35) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0047847 k( 36) = ( 0.1296296 0.5000000 0.0000000), wk = 0.0047847 k( 37) = ( 0.1481482 0.5000000 0.0000000), wk = 0.0047847 k( 38) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0047847 k( 39) = ( 0.1851852 0.5000000 0.0000000), wk = 0.0047847 k( 40) = ( 0.2037037 0.5000000 0.0000000), wk = 0.0047847 k( 41) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0047847 k( 42) = ( 0.2407407 0.5000000 0.0000000), wk = 0.0047847 k( 43) = ( 0.2592593 0.5000000 0.0000000), wk = 0.0047847 k( 44) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0047847 k( 45) = ( 0.2962963 0.5000000 0.0000000), wk = 0.0047847 k( 46) = ( 0.3148148 0.5000000 0.0000000), wk = 0.0047847 k( 47) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0047847 k( 48) = ( 0.3518519 0.5000000 -0.0000000), wk = 0.0047847 k( 49) = ( 0.3703704 0.5000000 -0.0000000), wk = 0.0047847 k( 50) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0047847 k( 51) = ( 0.4074074 0.5000000 0.0000000), wk = 0.0047847 k( 52) = ( 0.4259259 0.5000000 0.0000000), wk = 0.0047847 k( 53) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0047847 k( 54) = ( 0.4629630 0.5000000 0.0000000), wk = 0.0047847 k( 55) = ( 0.4814815 0.5000000 0.0000000), wk = 0.0047847 k( 56) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0047847 k( 57) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0047847 k( 58) = ( 0.4868421 0.4868421 0.0000000), wk = 0.0047847 k( 59) = ( 0.4736842 0.4736842 0.0000000), wk = 0.0047847 k( 60) = ( 0.4605263 0.4605263 0.0000000), wk = 0.0047847 k( 61) = ( 0.4473684 0.4473684 0.0000000), wk = 0.0047847 k( 62) = ( 0.4342105 0.4342105 -0.0000000), wk = 0.0047847 k( 63) = ( 0.4210526 0.4210526 0.0000000), wk = 0.0047847 k( 64) = ( 0.4078947 0.4078947 0.0000000), wk = 0.0047847 k( 65) = ( 0.3947368 0.3947368 0.0000000), wk = 0.0047847 k( 66) = ( 0.3815789 0.3815789 -0.0000000), wk = 0.0047847 k( 67) = ( 0.3684211 0.3684211 0.0000000), wk = 0.0047847 k( 68) = ( 0.3552632 0.3552632 0.0000000), wk = 0.0047847 k( 69) = ( 0.3421053 0.3421053 0.0000000), wk = 0.0047847 k( 70) = ( 0.3289474 0.3289474 -0.0000000), wk = 0.0047847 k( 71) = ( 0.3157895 0.3157895 0.0000000), wk = 0.0047847 k( 72) = ( 0.3026316 0.3026316 0.0000000), wk = 0.0047847 k( 73) = ( 0.2894737 0.2894737 0.0000000), wk = 0.0047847 k( 74) = ( 0.2763158 0.2763158 0.0000000), wk = 0.0047847 k( 75) = ( 0.2631579 0.2631579 0.0000000), wk = 0.0047847 k( 76) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0047847 k( 77) = ( 0.2368421 0.2368421 0.0000000), wk = 0.0047847 k( 78) = ( 0.2236842 0.2236842 0.0000000), wk = 0.0047847 k( 79) = ( 0.2105263 0.2105263 0.0000000), wk = 0.0047847 k( 80) = ( 0.1973684 0.1973684 0.0000000), wk = 0.0047847 k( 81) = ( 0.1842105 0.1842105 -0.0000000), wk = 0.0047847 k( 82) = ( 0.1710526 0.1710526 0.0000000), wk = 0.0047847 k( 83) = ( 0.1578947 0.1578947 -0.0000000), wk = 0.0047847 k( 84) = ( 0.1447368 0.1447368 0.0000000), wk = 0.0047847 k( 85) = ( 0.1315790 0.1315790 0.0000000), wk = 0.0047847 k( 86) = ( 0.1184210 0.1184210 0.0000000), wk = 0.0047847 k( 87) = ( 0.1052632 0.1052632 0.0000000), wk = 0.0047847 k( 88) = ( 0.0921053 0.0921053 0.0000000), wk = 0.0047847 k( 89) = ( 0.0789474 0.0789474 -0.0000000), wk = 0.0047847 k( 90) = ( 0.0657895 0.0657895 0.0000000), wk = 0.0047847 k( 91) = ( 0.0526316 0.0526316 0.0000000), wk = 0.0047847 k( 92) = ( 0.0394737 0.0394737 -0.0000000), wk = 0.0047847 k( 93) = ( 0.0263158 0.0263158 0.0000000), wk = 0.0047847 k( 94) = ( 0.0131579 0.0131579 0.0000000), wk = 0.0047847 k( 95) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047847 k( 96) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047847 k( 97) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0047847 k( 98) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0047847 k( 99) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0047847 k( 100) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0047847 k( 101) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0047847 k( 102) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0047847 k( 103) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0047847 k( 104) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0047847 k( 105) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0047847 k( 106) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0047847 k( 107) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0047847 k( 108) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0047847 k( 109) = ( 0.1413043 0.1413043 0.1413043), wk = 0.0047847 k( 110) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0047847 k( 111) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0047847 k( 112) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0047847 k( 113) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0047847 k( 114) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0047847 k( 115) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0047847 k( 116) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0047847 k( 117) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0047847 k( 118) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0047847 k( 119) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0047847 k( 120) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0047847 k( 121) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0047847 k( 122) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0047847 k( 123) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0047847 k( 124) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0047847 k( 125) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0047847 k( 126) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0047847 k( 127) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0047847 k( 128) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0047847 k( 129) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0047847 k( 130) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0047847 k( 131) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0047847 k( 132) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0047847 k( 133) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0047847 k( 134) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0047847 k( 135) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0047847 k( 136) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0047847 k( 137) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0047847 k( 138) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0047847 k( 139) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0047847 k( 140) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0047847 k( 141) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0047847 k( 142) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047847 k( 143) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047847 k( 144) = ( 0.4868421 0.5000000 0.4868421), wk = 0.0047847 k( 145) = ( 0.4736842 0.5000000 0.4736842), wk = 0.0047847 k( 146) = ( 0.4605263 0.5000000 0.4605263), wk = 0.0047847 k( 147) = ( 0.4473684 0.5000000 0.4473684), wk = 0.0047847 k( 148) = ( 0.4342105 0.5000000 0.4342105), wk = 0.0047847 k( 149) = ( 0.4210526 0.5000000 0.4210526), wk = 0.0047847 k( 150) = ( 0.4078947 0.5000000 0.4078947), wk = 0.0047847 k( 151) = ( 0.3947368 0.5000000 0.3947368), wk = 0.0047847 k( 152) = ( 0.3815789 0.5000000 0.3815789), wk = 0.0047847 k( 153) = ( 0.3684211 0.5000000 0.3684211), wk = 0.0047847 k( 154) = ( 0.3552632 0.5000000 0.3552632), wk = 0.0047847 k( 155) = ( 0.3421053 0.5000000 0.3421053), wk = 0.0047847 k( 156) = ( 0.3289474 0.5000000 0.3289474), wk = 0.0047847 k( 157) = ( 0.3157895 0.5000000 0.3157895), wk = 0.0047847 k( 158) = ( 0.3026316 0.5000000 0.3026316), wk = 0.0047847 k( 159) = ( 0.2894737 0.5000000 0.2894737), wk = 0.0047847 k( 160) = ( 0.2763158 0.5000000 0.2763158), wk = 0.0047847 k( 161) = ( 0.2631579 0.5000000 0.2631579), wk = 0.0047847 k( 162) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0047847 k( 163) = ( 0.2368421 0.5000000 0.2368421), wk = 0.0047847 k( 164) = ( 0.2236842 0.5000000 0.2236842), wk = 0.0047847 k( 165) = ( 0.2105263 0.5000000 0.2105263), wk = 0.0047847 k( 166) = ( 0.1973684 0.5000000 0.1973684), wk = 0.0047847 k( 167) = ( 0.1842105 0.5000000 0.1842105), wk = 0.0047847 k( 168) = ( 0.1710526 0.5000000 0.1710526), wk = 0.0047847 k( 169) = ( 0.1578947 0.5000000 0.1578947), wk = 0.0047847 k( 170) = ( 0.1447368 0.5000000 0.1447368), wk = 0.0047847 k( 171) = ( 0.1315790 0.5000000 0.1315790), wk = 0.0047847 k( 172) = ( 0.1184210 0.5000000 0.1184210), wk = 0.0047847 k( 173) = ( 0.1052632 0.5000000 0.1052632), wk = 0.0047847 k( 174) = ( 0.0921053 0.5000000 0.0921053), wk = 0.0047847 k( 175) = ( 0.0789474 0.5000000 0.0789474), wk = 0.0047847 k( 176) = ( 0.0657895 0.5000000 0.0657895), wk = 0.0047847 k( 177) = ( 0.0526316 0.5000000 0.0526316), wk = 0.0047847 k( 178) = ( 0.0394737 0.5000000 0.0394737), wk = 0.0047847 k( 179) = ( 0.0263158 0.5000000 0.0263158), wk = 0.0047847 k( 180) = ( 0.0131579 0.5000000 0.0131579), wk = 0.0047847 k( 181) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0047847 k( 182) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0047847 k( 183) = ( 0.5000000 0.5000000 0.0185185), wk = 0.0047847 k( 184) = ( 0.5000000 0.5000000 0.0370370), wk = 0.0047847 k( 185) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0047847 k( 186) = ( 0.5000000 0.5000000 0.0740741), wk = 0.0047847 k( 187) = ( 0.5000000 0.5000000 0.0925926), wk = 0.0047847 k( 188) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0047847 k( 189) = ( 0.5000000 0.5000000 0.1296296), wk = 0.0047847 k( 190) = ( 0.5000000 0.5000000 0.1481482), wk = 0.0047847 k( 191) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0047847 k( 192) = ( 0.5000000 0.5000000 0.1851852), wk = 0.0047847 k( 193) = ( 0.5000000 0.5000000 0.2037037), wk = 0.0047847 k( 194) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0047847 k( 195) = ( 0.5000000 0.5000000 0.2407407), wk = 0.0047847 k( 196) = ( 0.5000000 0.5000000 0.2592593), wk = 0.0047847 k( 197) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0047847 k( 198) = ( 0.5000000 0.5000000 0.2962963), wk = 0.0047847 k( 199) = ( 0.5000000 0.5000000 0.3148148), wk = 0.0047847 k( 200) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0047847 k( 201) = ( 0.5000000 0.5000000 0.3518519), wk = 0.0047847 k( 202) = ( 0.5000000 0.5000000 0.3703704), wk = 0.0047847 k( 203) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0047847 k( 204) = ( 0.5000000 0.5000000 0.4074074), wk = 0.0047847 k( 205) = ( 0.5000000 0.5000000 0.4259259), wk = 0.0047847 k( 206) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0047847 k( 207) = ( 0.5000000 0.5000000 0.4629630), wk = 0.0047847 k( 208) = ( 0.5000000 0.5000000 0.4814815), wk = 0.0047847 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047847 Dense grid: 101943 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 43867 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 176, 42) NL pseudopotentials 0.20 Mb ( 88, 150) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1416) G-vector shells 0.00 Mb ( 426) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 176, 168) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.19 Mb ( 150, 2, 42) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./RbGeI3.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 4.3 secs Computing kpt #: 3 total cpu time spent up to now is 5.3 secs Computing kpt #: 4 total cpu time spent up to now is 6.4 secs Computing kpt #: 5 total cpu time spent up to now is 7.3 secs Computing kpt #: 6 total cpu time spent up to now is 8.4 secs Computing kpt #: 7 total cpu time spent up to now is 9.2 secs Computing kpt #: 8 total cpu time spent up to now is 9.9 secs Computing kpt #: 9 total cpu time spent up to now is 10.9 secs Computing kpt #: 10 total cpu time spent up to now is 11.7 secs Computing kpt #: 11 total cpu time spent up to now is 12.6 secs Computing kpt #: 12 total cpu time spent up to now is 13.9 secs Computing kpt #: 13 total cpu time spent up to now is 14.7 secs Computing kpt #: 14 total cpu time spent up to now is 15.8 secs Computing kpt #: 15 total cpu time spent up to now is 16.4 secs Computing kpt #: 16 total cpu time spent up to now is 17.5 secs Computing kpt #: 17 total cpu time spent up to now is 18.5 secs Computing kpt #: 18 total cpu time spent up to now is 19.5 secs Computing kpt #: 19 total cpu time spent up to now is 20.1 secs Computing kpt #: 20 total cpu time spent up to now is 20.9 secs Computing kpt #: 21 total cpu time spent up to now is 21.4 secs Computing kpt #: 22 total cpu time spent up to now is 22.0 secs Computing kpt #: 23 total cpu time spent up to now is 22.5 secs Computing kpt #: 24 total cpu time spent up to now is 23.1 secs Computing kpt #: 25 total cpu time spent up to now is 23.7 secs Computing kpt #: 26 total cpu time spent up to now is 24.2 secs Computing kpt #: 27 total cpu time spent up to now is 24.9 secs Computing kpt #: 28 total cpu time spent up to now is 25.4 secs Computing kpt #: 29 total cpu time spent up to now is 26.0 secs Computing kpt #: 30 total cpu time spent up to now is 26.6 secs Computing kpt #: 31 total cpu time spent up to now is 27.2 secs Computing kpt #: 32 total cpu time spent up to now is 27.8 secs Computing kpt #: 33 total cpu time spent up to now is 28.4 secs Computing kpt #: 34 total cpu time spent up to now is 29.0 secs Computing kpt #: 35 total cpu time spent up to now is 29.6 secs Computing kpt #: 36 total cpu time spent up to now is 30.2 secs Computing kpt #: 37 total cpu time spent up to now is 31.2 secs Computing kpt #: 38 total cpu time spent up to now is 31.8 secs Computing kpt #: 39 total cpu time spent up to now is 32.4 secs Computing kpt #: 40 total cpu time spent up to now is 32.9 secs Computing kpt #: 41 total cpu time spent up to now is 33.4 secs Computing kpt #: 42 total cpu time spent up to now is 33.8 secs Computing kpt #: 43 total cpu time spent up to now is 34.3 secs Computing kpt #: 44 total cpu time spent up to now is 34.7 secs Computing kpt #: 45 total cpu time spent up to now is 35.2 secs Computing kpt #: 46 total cpu time spent up to now is 35.6 secs Computing kpt #: 47 total cpu time spent up to now is 36.1 secs Computing kpt #: 48 total cpu time spent up to now is 36.5 secs Computing kpt #: 49 total cpu time spent up to now is 37.0 secs Computing kpt #: 50 total cpu time spent up to now is 37.4 secs Computing kpt #: 51 total cpu time spent up to now is 37.9 secs Computing kpt #: 52 total cpu time spent up to now is 38.3 secs Computing kpt #: 53 total cpu time spent up to now is 38.7 secs Computing kpt #: 54 total cpu time spent up to now is 39.2 secs Computing kpt #: 55 total cpu time spent up to now is 39.6 secs Computing kpt #: 56 total cpu time spent up to now is 40.0 secs Computing kpt #: 57 total cpu time spent up to now is 40.5 secs Computing kpt #: 58 total cpu time spent up to now is 40.9 secs Computing kpt #: 59 total cpu time spent up to now is 41.3 secs Computing kpt #: 60 total cpu time spent up to now is 41.8 secs Computing kpt #: 61 total cpu time spent up to now is 42.2 secs Computing kpt #: 62 total cpu time spent up to now is 42.7 secs Computing kpt #: 63 total cpu time spent up to now is 43.1 secs Computing kpt #: 64 total cpu time spent up to now is 43.6 secs Computing kpt #: 65 total cpu time spent up to now is 44.0 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 45.0 secs Computing kpt #: 68 total cpu time spent up to now is 45.4 secs Computing kpt #: 69 total cpu time spent up to now is 46.3 secs Computing kpt #: 70 total cpu time spent up to now is 46.8 secs Computing kpt #: 71 total cpu time spent up to now is 47.2 secs Computing kpt #: 72 total cpu time spent up to now is 47.6 secs Computing kpt #: 73 total cpu time spent up to now is 48.1 secs Computing kpt #: 74 total cpu time spent up to now is 48.5 secs Computing kpt #: 75 total cpu time spent up to now is 49.0 secs Computing kpt #: 76 total cpu time spent up to now is 49.5 secs Computing kpt #: 77 total cpu time spent up to now is 49.9 secs Computing kpt #: 78 total cpu time spent up to now is 50.5 secs Computing kpt #: 79 total cpu time spent up to now is 51.0 secs Computing kpt #: 80 total cpu time spent up to now is 51.6 secs Computing kpt #: 81 total cpu time spent up to now is 52.2 secs Computing kpt #: 82 total cpu time spent up to now is 52.8 secs Computing kpt #: 83 total cpu time spent up to now is 53.4 secs Computing kpt #: 84 total cpu time spent up to now is 54.0 secs Computing kpt #: 85 total cpu time spent up to now is 54.6 secs Computing kpt #: 86 total cpu time spent up to now is 55.2 secs Computing kpt #: 87 total cpu time spent up to now is 55.8 secs Computing kpt #: 88 total cpu time spent up to now is 56.4 secs Computing kpt #: 89 total cpu time spent up to now is 57.1 secs Computing kpt #: 90 total cpu time spent up to now is 57.9 secs Computing kpt #: 91 total cpu time spent up to now is 58.8 secs Computing kpt #: 92 total cpu time spent up to now is 59.7 secs Computing kpt #: 93 total cpu time spent up to now is 60.5 secs Computing kpt #: 94 total cpu time spent up to now is 61.5 secs Computing kpt #: 95 total cpu time spent up to now is 62.4 secs Computing kpt #: 96 total cpu time spent up to now is 63.3 secs Computing kpt #: 97 total cpu time spent up to now is 64.2 secs Computing kpt #: 98 total cpu time spent up to now is 65.2 secs Computing kpt #: 99 total cpu time spent up to now is 66.0 secs Computing kpt #: 100 total cpu time spent up to now is 66.8 secs Computing kpt #: 101 total cpu time spent up to now is 67.6 secs Computing kpt #: 102 total cpu time spent up to now is 68.3 secs Computing kpt #: 103 total cpu time spent up to now is 69.0 secs Computing kpt #: 104 total cpu time spent up to now is 69.6 secs Computing kpt #: 105 total cpu time spent up to now is 70.2 secs Computing kpt #: 106 total cpu time spent up to now is 70.8 secs Computing kpt #: 107 total cpu time spent up to now is 71.4 secs Computing kpt #: 108 total cpu time spent up to now is 71.8 secs Computing kpt #: 109 total cpu time spent up to now is 72.3 secs Computing kpt #: 110 total cpu time spent up to now is 72.8 secs Computing kpt #: 111 total cpu time spent up to now is 73.2 secs Computing kpt #: 112 total cpu time spent up to now is 73.6 secs Computing kpt #: 113 total cpu time spent up to now is 74.1 secs Computing kpt #: 114 total cpu time spent up to now is 74.5 secs Computing kpt #: 115 total cpu time spent up to now is 74.9 secs Computing kpt #: 116 total cpu time spent up to now is 75.3 secs Computing kpt #: 117 total cpu time spent up to now is 75.7 secs Computing kpt #: 118 total cpu time spent up to now is 76.1 secs Computing kpt #: 119 total cpu time spent up to now is 76.7 secs Computing kpt #: 120 total cpu time spent up to now is 77.1 secs Computing kpt #: 121 total cpu time spent up to now is 77.5 secs Computing kpt #: 122 total cpu time spent up to now is 78.0 secs Computing kpt #: 123 total cpu time spent up to now is 78.4 secs Computing kpt #: 124 total cpu time spent up to now is 78.8 secs Computing kpt #: 125 total cpu time spent up to now is 79.2 secs Computing kpt #: 126 total cpu time spent up to now is 79.6 secs Computing kpt #: 127 total cpu time spent up to now is 79.9 secs Computing kpt #: 128 total cpu time spent up to now is 80.3 secs Computing kpt #: 129 total cpu time spent up to now is 80.7 secs Computing kpt #: 130 total cpu time spent up to now is 81.1 secs Computing kpt #: 131 total cpu time spent up to now is 81.5 secs Computing kpt #: 132 total cpu time spent up to now is 82.0 secs Computing kpt #: 133 total cpu time spent up to now is 82.4 secs Computing kpt #: 134 total cpu time spent up to now is 82.7 secs Computing kpt #: 135 total cpu time spent up to now is 83.1 secs Computing kpt #: 136 total cpu time spent up to now is 83.5 secs Computing kpt #: 137 total cpu time spent up to now is 83.8 secs Computing kpt #: 138 total cpu time spent up to now is 84.2 secs Computing kpt #: 139 total cpu time spent up to now is 84.5 secs Computing kpt #: 140 total cpu time spent up to now is 84.9 secs Computing kpt #: 141 total cpu time spent up to now is 85.2 secs Computing kpt #: 142 total cpu time spent up to now is 85.6 secs Computing kpt #: 143 total cpu time spent up to now is 85.9 secs Computing kpt #: 144 total cpu time spent up to now is 86.2 secs Computing kpt #: 145 total cpu time spent up to now is 86.6 secs Computing kpt #: 146 total cpu time spent up to now is 86.9 secs Computing kpt #: 147 total cpu time spent up to now is 87.3 secs Computing kpt #: 148 total cpu time spent up to now is 87.6 secs Computing kpt #: 149 total cpu time spent up to now is 88.0 secs Computing kpt #: 150 total cpu time spent up to now is 88.4 secs Computing kpt #: 151 total cpu time spent up to now is 88.7 secs Computing kpt #: 152 total cpu time spent up to now is 89.1 secs Computing kpt #: 153 total cpu time spent up to now is 89.5 secs Computing kpt #: 154 total cpu time spent up to now is 89.9 secs Computing kpt #: 155 total cpu time spent up to now is 90.3 secs Computing kpt #: 156 total cpu time spent up to now is 90.7 secs Computing kpt #: 157 total cpu time spent up to now is 91.1 secs Computing kpt #: 158 total cpu time spent up to now is 91.5 secs Computing kpt #: 159 total cpu time spent up to now is 91.9 secs Computing kpt #: 160 total cpu time spent up to now is 92.3 secs Computing kpt #: 161 total cpu time spent up to now is 92.7 secs Computing kpt #: 162 total cpu time spent up to now is 93.2 secs Computing kpt #: 163 total cpu time spent up to now is 93.6 secs Computing kpt #: 164 total cpu time spent up to now is 94.0 secs Computing kpt #: 165 total cpu time spent up to now is 94.4 secs Computing kpt #: 166 total cpu time spent up to now is 94.9 secs Computing kpt #: 167 total cpu time spent up to now is 95.3 secs Computing kpt #: 168 total cpu time spent up to now is 95.7 secs Computing kpt #: 169 total cpu time spent up to now is 96.2 secs Computing kpt #: 170 total cpu time spent up to now is 96.7 secs Computing kpt #: 171 total cpu time spent up to now is 97.1 secs Computing kpt #: 172 total cpu time spent up to now is 97.6 secs Computing kpt #: 173 total cpu time spent up to now is 98.2 secs Computing kpt #: 174 total cpu time spent up to now is 98.7 secs Computing kpt #: 175 total cpu time spent up to now is 99.3 secs Computing kpt #: 176 total cpu time spent up to now is 99.8 secs Computing kpt #: 177 total cpu time spent up to now is 100.4 secs Computing kpt #: 178 total cpu time spent up to now is 101.0 secs Computing kpt #: 179 total cpu time spent up to now is 101.6 secs Computing kpt #: 180 total cpu time spent up to now is 102.2 secs Computing kpt #: 181 total cpu time spent up to now is 102.7 secs Computing kpt #: 182 total cpu time spent up to now is 103.2 secs Computing kpt #: 183 total cpu time spent up to now is 103.6 secs Computing kpt #: 184 total cpu time spent up to now is 104.0 secs Computing kpt #: 185 total cpu time spent up to now is 104.4 secs Computing kpt #: 186 total cpu time spent up to now is 104.9 secs Computing kpt #: 187 total cpu time spent up to now is 105.3 secs Computing kpt #: 188 total cpu time spent up to now is 105.7 secs Computing kpt #: 189 total cpu time spent up to now is 106.1 secs Computing kpt #: 190 total cpu time spent up to now is 106.5 secs Computing kpt #: 191 total cpu time spent up to now is 107.0 secs Computing kpt #: 192 total cpu time spent up to now is 107.4 secs Computing kpt #: 193 total cpu time spent up to now is 107.8 secs Computing kpt #: 194 total cpu time spent up to now is 108.1 secs Computing kpt #: 195 total cpu time spent up to now is 108.5 secs Computing kpt #: 196 total cpu time spent up to now is 108.9 secs Computing kpt #: 197 total cpu time spent up to now is 109.3 secs Computing kpt #: 198 total cpu time spent up to now is 109.7 secs Computing kpt #: 199 total cpu time spent up to now is 110.1 secs Computing kpt #: 200 total cpu time spent up to now is 110.5 secs Computing kpt #: 201 total cpu time spent up to now is 110.8 secs Computing kpt #: 202 total cpu time spent up to now is 111.2 secs Computing kpt #: 203 total cpu time spent up to now is 111.8 secs Computing kpt #: 204 total cpu time spent up to now is 112.1 secs Computing kpt #: 205 total cpu time spent up to now is 112.5 secs Computing kpt #: 206 total cpu time spent up to now is 112.8 secs Computing kpt #: 207 total cpu time spent up to now is 113.2 secs Computing kpt #: 208 total cpu time spent up to now is 113.5 secs Computing kpt #: 209 total cpu time spent up to now is 113.8 secs ethr = 2.94E-08, avg # of iterations = 23.1 total cpu time spent up to now is 113.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5497 PWs) bands (ev): -23.8384 -23.8384 -9.6657 -9.6657 -8.7147 -8.7147 -8.7147 -8.7147 -8.5038 -8.5038 -7.6243 -7.6243 -7.6243 -7.6243 -3.7032 -3.7032 -1.2811 -1.2811 -1.2811 -1.2811 -1.0160 -1.0160 1.0372 1.0372 1.3942 1.3942 1.3942 1.3942 1.8635 1.8635 2.0361 2.0361 2.0361 2.0361 5.8341 5.8341 7.3321 7.3321 7.3321 7.3321 7.5341 7.5342 k = 0.0000 0.0185-0.0000 ( 5489 PWs) bands (ev): -23.8384 -23.8384 -9.6651 -9.6651 -8.7155 -8.7155 -8.7147 -8.7147 -8.5037 -8.5037 -7.6243 -7.6243 -7.6242 -7.6242 -3.7068 -3.7068 -1.2808 -1.2808 -1.2764 -1.2764 -1.0134 -1.0134 1.0365 1.0365 1.3934 1.3934 1.3938 1.3938 1.8627 1.8627 2.0351 2.0351 2.0351 2.0351 5.8380 5.8380 7.3339 7.3339 7.3356 7.3356 7.5357 7.5358 k = 0.0000 0.0370-0.0000 ( 5482 PWs) bands (ev): -23.8384 -23.8384 -9.6634 -9.6634 -8.7176 -8.7176 -8.7147 -8.7147 -8.5034 -8.5034 -7.6242 -7.6242 -7.6240 -7.6240 -3.7176 -3.7176 -1.2798 -1.2798 -1.2629 -1.2629 -1.0052 -1.0052 1.0344 1.0344 1.3909 1.3909 1.3926 1.3926 1.8601 1.8601 2.0320 2.0320 2.0321 2.0321 5.8499 5.8499 7.3394 7.3394 7.3460 7.3460 7.5394 7.5395 k = 0.0000 0.0556-0.0000 ( 5494 PWs) bands (ev): -23.8384 -23.8384 -9.6605 -9.6605 -8.7213 -8.7213 -8.7146 -8.7146 -8.5030 -8.5030 -7.6242 -7.6242 -7.6237 -7.6237 -3.7349 -3.7349 -1.2781 -1.2781 -1.2421 -1.2421 -0.9904 -0.9904 1.0310 1.0310 1.3868 1.3868 1.3905 1.3905 1.8559 1.8559 2.0269 2.0269 2.0272 2.0272 5.8696 5.8696 7.3483 7.3483 7.3632 7.3632 7.5456 7.5456 k = 0.0000 0.0741-0.0000 ( 5502 PWs) bands (ev): -23.8384 -23.8384 -9.6565 -9.6565 -8.7262 -8.7262 -8.7145 -8.7145 -8.5024 -8.5024 -7.6242 -7.6242 -7.6233 -7.6233 -3.7583 -3.7583 -1.2758 -1.2758 -1.2164 -1.2164 -0.9672 -0.9672 1.0261 1.0261 1.3813 1.3813 1.3877 1.3877 1.8499 1.8499 2.0200 2.0200 2.0207 2.0207 5.8970 5.8970 7.3603 7.3603 7.3870 7.3870 7.5541 7.5541 k = 0.0000 0.0926-0.0000 ( 5506 PWs) bands (ev): -23.8384 -23.8384 -9.6514 -9.6514 -8.7325 -8.7325 -8.7144 -8.7144 -8.5017 -8.5017 -7.6241 -7.6241 -7.6227 -7.6227 -3.7869 -3.7869 -1.2728 -1.2728 -1.1892 -1.1892 -0.9335 -0.9335 1.0199 1.0199 1.3747 1.3747 1.3842 1.3842 1.8421 1.8421 2.0115 2.0115 2.0128 2.0128 5.9317 5.9317 7.3745 7.3745 7.4173 7.4173 7.5651 7.5651 k = 0.0000 0.1111-0.0000 ( 5522 PWs) bands (ev): -23.8384 -23.8384 -9.6452 -9.6452 -8.7401 -8.7401 -8.7142 -8.7142 -8.5009 -8.5009 -7.6240 -7.6240 -7.6221 -7.6221 -3.8198 -3.8198 -1.2693 -1.2693 -1.1632 -1.1632 -0.8875 -0.8875 1.0122 1.0122 1.3671 1.3671 1.3800 1.3800 1.8324 1.8324 2.0017 2.0017 2.0038 2.0038 5.9735 5.9735 7.3871 7.3871 7.4538 7.4538 7.5724 7.5724 k = 0.0000 0.1296-0.0000 ( 5522 PWs) bands (ev): -23.8384 -23.8384 -9.6380 -9.6380 -8.7488 -8.7488 -8.7140 -8.7140 -8.5001 -8.5001 -7.6239 -7.6239 -7.6214 -7.6214 -3.8561 -3.8561 -1.2652 -1.2652 -1.1401 -1.1401 -0.8288 -0.8288 1.0032 1.0032 1.3590 1.3590 1.3753 1.3753 1.8207 1.8207 1.9908 1.9908 1.9940 1.9940 6.0220 6.0220 7.3669 7.3669 7.4794 7.4794 7.4959 7.4959 k = 0.0000 0.1481-0.0000 ( 5522 PWs) bands (ev): -23.8384 -23.8384 -9.6298 -9.6298 -8.7586 -8.7586 -8.7138 -8.7138 -8.4992 -8.4992 -7.6238 -7.6238 -7.6206 -7.6206 -3.8948 -3.8948 -1.2607 -1.2607 -1.1201 -1.1201 -0.7585 -0.7585 0.9927 0.9927 1.3508 1.3508 1.3701 1.3701 1.8070 1.8070 1.9791 1.9791 1.9839 1.9839 6.0768 6.0768 7.2410 7.2410 7.4703 7.4703 7.5430 7.5430 k = 0.0000 0.1667-0.0000 ( 5514 PWs) bands (ev): -23.8384 -23.8384 -9.6206 -9.6206 -8.7694 -8.7694 -8.7136 -8.7136 -8.4984 -8.4984 -7.6237 -7.6237 -7.6198 -7.6198 -3.9352 -3.9352 -1.2556 -1.2556 -1.1025 -1.1025 -0.6785 -0.6785 0.9809 0.9809 1.3429 1.3429 1.3645 1.3645 1.7914 1.7914 1.9671 1.9671 1.9736 1.9736 6.1373 6.1373 7.0742 7.0742 7.4930 7.4930 7.5944 7.5944 k = 0.0000 0.1852-0.0000 ( 5510 PWs) bands (ev): -23.8384 -23.8384 -9.6105 -9.6105 -8.7811 -8.7811 -8.7134 -8.7134 -8.4976 -8.4976 -7.6236 -7.6236 -7.6189 -7.6189 -3.9764 -3.9764 -1.2502 -1.2502 -1.0867 -1.0867 -0.5910 -0.5910 0.9677 0.9677 1.3359 1.3359 1.3586 1.3586 1.7739 1.7739 1.9551 1.9551 1.9635 1.9635 6.2028 6.2028 6.8954 6.8954 7.5226 7.5226 7.6486 7.6486 k = 0.0000 0.2037-0.0000 ( 5518 PWs) bands (ev): -23.8384 -23.8384 -9.5996 -9.5996 -8.7937 -8.7937 -8.7131 -8.7131 -8.4968 -8.4968 -7.6235 -7.6235 -7.6180 -7.6180 -4.0178 -4.0178 -1.2445 -1.2445 -1.0719 -1.0719 -0.4979 -0.4979 0.9533 0.9533 1.3302 1.3302 1.3526 1.3526 1.7547 1.7547 1.9434 1.9434 1.9538 1.9538 6.2720 6.2720 6.7110 6.7110 7.5556 7.5556 7.6812 7.6812 k = 0.0000 0.2222-0.0000 ( 5518 PWs) bands (ev): -23.8384 -23.8384 -9.5880 -9.5880 -8.8070 -8.8070 -8.7128 -8.7128 -8.4960 -8.4960 -7.6233 -7.6233 -7.6171 -7.6171 -4.0589 -4.0589 -1.2385 -1.2385 -1.0579 -1.0579 -0.4011 -0.4011 0.9378 0.9378 1.3265 1.3265 1.3465 1.3465 1.7341 1.7341 1.9326 1.9326 1.9445 1.9445 6.3382 6.3382 6.5299 6.5299 7.5905 7.5905 7.7087 7.7087 k = 0.0000 0.2407-0.0000 ( 5530 PWs) bands (ev): -23.8384 -23.8384 -9.5757 -9.5757 -8.8209 -8.8209 -8.7126 -8.7126 -8.4954 -8.4954 -7.6232 -7.6232 -7.6162 -7.6162 -4.0989 -4.0989 -1.2324 -1.2324 -1.0444 -1.0444 -0.3023 -0.3023 0.9212 0.9212 1.3253 1.3253 1.3405 1.3405 1.7124 1.7124 1.9229 1.9229 1.9358 1.9358 6.2977 6.2977 6.4573 6.4573 7.6265 7.6265 7.7384 7.7384 k = 0.0000 0.2593-0.0000 ( 5530 PWs) bands (ev): -23.8384 -23.8384 -9.5628 -9.5628 -8.8352 -8.8352 -8.7123 -8.7123 -8.4948 -8.4948 -7.6231 -7.6231 -7.6154 -7.6154 -4.1377 -4.1377 -1.2261 -1.2261 -1.0312 -1.0312 -0.2032 -0.2032 0.9038 0.9038 1.3273 1.3273 1.3348 1.3348 1.6898 1.6898 1.9151 1.9151 1.9277 1.9277 6.1178 6.1178 6.5272 6.5272 7.6626 7.6626 7.7703 7.7703 k = 0.0000 0.2778-0.0000 ( 5526 PWs) bands (ev): -23.8384 -23.8384 -9.5496 -9.5496 -8.8499 -8.8499 -8.7120 -8.7120 -8.4943 -8.4943 -7.6229 -7.6229 -7.6145 -7.6145 -4.1747 -4.1747 -1.2198 -1.2198 -1.0184 -1.0184 -0.1056 -0.1056 0.8858 0.8858 1.3293 1.3293 1.3329 1.3329 1.6668 1.6668 1.9094 1.9094 1.9203 1.9203 5.9276 5.9276 6.6112 6.6112 7.6974 7.6974 7.8042 7.8043 k = 0.0000 0.2963-0.0000 ( 5530 PWs) bands (ev): -23.8384 -23.8384 -9.5360 -9.5360 -8.8649 -8.8649 -8.7118 -8.7118 -8.4938 -8.4938 -7.6228 -7.6228 -7.6138 -7.6138 -4.2096 -4.2096 -1.2136 -1.2136 -1.0060 -1.0060 -0.0113 -0.0113 0.8673 0.8673 1.3243 1.3243 1.3427 1.3427 1.6437 1.6437 1.9068 1.9068 1.9134 1.9134 5.7379 5.7379 6.6995 6.6995 7.7297 7.7297 7.8402 7.8402 k = 0.0000 0.3148-0.0000 ( 5546 PWs) bands (ev): -23.8384 -23.8384 -9.5223 -9.5223 -8.8798 -8.8798 -8.7115 -8.7115 -8.4934 -8.4934 -7.6227 -7.6227 -7.6130 -7.6130 -4.2422 -4.2422 -1.2076 -1.2076 -0.9940 -0.9940 0.0779 0.0779 0.8488 0.8488 1.3199 1.3199 1.3567 1.3567 1.6209 1.6209 1.9071 1.9071 1.9078 1.9078 5.5513 5.5513 6.7904 6.7904 7.7578 7.7578 7.8780 7.8780 k = 0.0000 0.3333-0.0000 ( 5554 PWs) bands (ev): -23.8384 -23.8384 -9.5087 -9.5087 -8.8946 -8.8946 -8.7113 -8.7113 -8.4931 -8.4931 -7.6226 -7.6226 -7.6124 -7.6124 -4.2722 -4.2722 -1.2018 -1.2018 -0.9825 -0.9825 0.1603 0.1603 0.8304 0.8304 1.3160 1.3160 1.3748 1.3748 1.5987 1.5987 1.9014 1.9014 1.9133 1.9133 5.3698 5.3698 6.8827 6.8827 7.7802 7.7802 7.9043 7.9043 k = 0.0000 0.3519-0.0000 ( 5546 PWs) bands (ev): -23.8384 -23.8384 -9.4954 -9.4954 -8.9090 -8.9090 -8.7111 -8.7111 -8.4928 -8.4928 -7.6225 -7.6225 -7.6117 -7.6117 -4.2995 -4.2995 -1.1964 -1.1964 -0.9718 -0.9718 0.2346 0.2346 0.8125 0.8125 1.3128 1.3128 1.3963 1.3963 1.5774 1.5774 1.8963 1.8963 1.9241 1.9241 5.1951 5.1951 6.9759 6.9759 7.7957 7.7957 7.9120 7.9120 k = 0.0000 0.3704-0.0000 ( 5530 PWs) bands (ev): -23.8383 -23.8383 -9.4825 -9.4825 -8.9227 -8.9227 -8.7108 -8.7108 -8.4925 -8.4925 -7.6223 -7.6223 -7.6112 -7.6112 -4.3239 -4.3239 -1.1913 -1.1913 -0.9618 -0.9618 0.2997 0.2997 0.7954 0.7954 1.3103 1.3103 1.4196 1.4196 1.5574 1.5574 1.8918 1.8918 1.9411 1.9411 5.0292 5.0292 7.0691 7.0691 7.8041 7.8041 7.9178 7.9178 k = 0.0000 0.3889-0.0000 ( 5510 PWs) bands (ev): -23.8383 -23.8383 -9.4704 -9.4704 -8.9356 -8.9356 -8.7106 -8.7106 -8.4923 -8.4923 -7.6222 -7.6222 -7.6107 -7.6107 -4.3453 -4.3453 -1.1868 -1.1868 -0.9528 -0.9528 0.3552 0.3552 0.7793 0.7793 1.3086 1.3086 1.4431 1.4431 1.5391 1.5391 1.8879 1.8879 1.9644 1.9644 4.8746 4.8746 7.1614 7.1614 7.8056 7.8056 7.9222 7.9222 k = 0.0000 0.4074-0.0000 ( 5510 PWs) bands (ev): -23.8383 -23.8383 -9.4595 -9.4595 -8.9473 -8.9473 -8.7105 -8.7105 -8.4922 -8.4922 -7.6222 -7.6222 -7.6103 -7.6103 -4.3635 -4.3635 -1.1828 -1.1828 -0.9449 -0.9449 0.4010 0.4010 0.7647 0.7647 1.3074 1.3074 1.4649 1.4649 1.5227 1.5227 1.8846 1.8846 1.9932 1.9932 4.7340 4.7340 7.2520 7.2520 7.8002 7.8002 7.9254 7.9254 k = 0.0000 0.4259-0.0000 ( 5518 PWs) bands (ev): -23.8383 -23.8383 -9.4499 -9.4499 -8.9575 -8.9575 -8.7103 -8.7103 -8.4921 -8.4921 -7.6221 -7.6221 -7.6100 -7.6100 -4.3786 -4.3786 -1.1794 -1.1794 -0.9383 -0.9383 0.4375 0.4375 0.7519 0.7519 1.3068 1.3068 1.4834 1.4834 1.5086 1.5086 1.8819 1.8819 2.0255 2.0255 4.6108 4.6108 7.3397 7.3397 7.7873 7.7873 7.9279 7.9279 k = 0.0000 0.4444-0.0000 ( 5498 PWs) bands (ev): -23.8383 -23.8383 -9.4420 -9.4420 -8.9658 -8.9658 -8.7102 -8.7102 -8.4920 -8.4920 -7.6220 -7.6220 -7.6097 -7.6097 -4.3903 -4.3903 -1.1768 -1.1768 -0.9329 -0.9329 0.4653 0.4653 0.7412 0.7412 1.3066 1.3066 1.4971 1.4971 1.4980 1.4980 1.8798 1.8798 2.0577 2.0577 4.5088 4.5088 7.4234 7.4234 7.7658 7.7658 7.9296 7.9296 k = 0.0000 0.4630-0.0000 ( 5510 PWs) bands (ev): -23.8383 -23.8383 -9.4361 -9.4361 -8.9720 -8.9720 -8.7102 -8.7102 -8.4919 -8.4919 -7.6220 -7.6220 -7.6095 -7.6095 -4.3988 -4.3988 -1.1748 -1.1748 -0.9291 -0.9291 0.4848 0.4848 0.7331 0.7331 1.3066 1.3066 1.4886 1.4886 1.5082 1.5082 1.8783 1.8783 2.0853 2.0853 4.4319 4.4319 7.5016 7.5016 7.7343 7.7343 7.9308 7.9308 k = 0.0000 0.4815-0.0000 ( 5510 PWs) bands (ev): -23.8383 -23.8383 -9.4324 -9.4324 -8.9759 -8.9759 -8.7101 -8.7101 -8.4919 -8.4919 -7.6220 -7.6220 -7.6094 -7.6094 -4.4038 -4.4038 -1.1736 -1.1736 -0.9267 -0.9267 0.4964 0.4964 0.7280 0.7280 1.3067 1.3067 1.4834 1.4834 1.5142 1.5142 1.8774 1.8774 2.1042 2.1042 4.3840 4.3840 7.5724 7.5724 7.6924 7.6924 7.9315 7.9315 k = 0.0000 0.5000-0.0000 ( 5478 PWs) bands (ev): -23.8383 -23.8383 -9.4312 -9.4312 -8.9771 -8.9771 -8.7101 -8.7101 -8.4919 -8.4919 -7.6220 -7.6220 -7.6093 -7.6093 -4.4055 -4.4055 -1.1732 -1.1732 -0.9259 -0.9259 0.5003 0.5003 0.7262 0.7262 1.3068 1.3068 1.4817 1.4817 1.5162 1.5162 1.8771 1.8771 2.1108 2.1108 4.3677 4.3677 7.6231 7.6231 7.6515 7.6515 7.9317 7.9317 k = 0.0000 0.5000-0.0000 ( 5478 PWs) bands (ev): -23.8383 -23.8383 -9.4312 -9.4312 -8.9771 -8.9771 -8.7101 -8.7101 -8.4919 -8.4919 -7.6220 -7.6220 -7.6093 -7.6093 -4.4055 -4.4055 -1.1732 -1.1732 -0.9259 -0.9259 0.5003 0.5003 0.7262 0.7262 1.3068 1.3068 1.4817 1.4817 1.5162 1.5162 1.8771 1.8771 2.1108 2.1108 4.3677 4.3677 7.6231 7.6231 7.6515 7.6515 7.9317 7.9317 k = 0.0185 0.5000-0.0000 ( 5506 PWs) bands (ev): -23.8383 -23.8383 -9.4305 -9.4305 -8.9772 -8.9772 -8.7106 -8.7106 -8.4919 -8.4919 -7.6220 -7.6220 -7.6094 -7.6094 -4.4085 -4.4085 -1.1700 -1.1700 -0.9226 -0.9226 0.4979 0.4979 0.7275 0.7275 1.3029 1.3029 1.4827 1.4827 1.5193 1.5193 1.8765 1.8765 2.1114 2.1114 4.3672 4.3672 7.6255 7.6255 7.6503 7.6503 7.9230 7.9230 k = 0.0370 0.5000-0.0000 ( 5506 PWs) bands (ev): -23.8383 -23.8383 -9.4286 -9.4286 -8.9773 -8.9773 -8.7120 -8.7120 -8.4918 -8.4918 -7.6219 -7.6219 -7.6094 -7.6094 -4.4174 -4.4174 -1.1609 -1.1609 -0.9122 -0.9122 0.4909 0.4909 0.7311 0.7311 1.2923 1.2923 1.4835 1.4835 1.5296 1.5296 1.8750 1.8750 2.1132 2.1132 4.3660 4.3660 7.6318 7.6318 7.6464 7.6464 7.8918 7.8918 k = 0.0556 0.5000-0.0000 ( 5512 PWs) bands (ev): -23.8383 -23.8383 -9.4254 -9.4254 -8.9775 -8.9775 -8.7143 -8.7143 -8.4916 -8.4916 -7.6218 -7.6218 -7.6095 -7.6095 -4.4320 -4.4320 -1.1469 -1.1469 -0.8940 -0.8940 0.4799 0.4799 0.7368 0.7368 1.2774 1.2774 1.4813 1.4813 1.5472 1.5472 1.8725 1.8725 2.1162 2.1162 4.3638 4.3638 7.6306 7.6306 7.6460 7.6460 7.8412 7.8412 k = 0.0741 0.5000-0.0000 ( 5510 PWs) bands (ev): -23.8383 -23.8383 -9.4210 -9.4210 -8.9778 -8.9778 -8.7176 -8.7176 -8.4914 -8.4914 -7.6216 -7.6216 -7.6096 -7.6096 -4.4518 -4.4518 -1.1300 -1.1300 -0.8666 -0.8666 0.4655 0.4655 0.7440 0.7440 1.2603 1.2603 1.4763 1.4763 1.5695 1.5695 1.8697 1.8697 2.1204 2.1204 4.3607 4.3607 7.5982 7.5982 7.6578 7.6578 7.7902 7.7902 k = 0.0926 0.5000-0.0000 ( 5510 PWs) bands (ev): -23.8383 -23.8383 -9.4153 -9.4153 -8.9782 -8.9782 -8.7218 -8.7218 -8.4912 -8.4912 -7.6215 -7.6215 -7.6098 -7.6098 -4.4763 -4.4763 -1.1119 -1.1119 -0.8290 -0.8290 0.4485 0.4485 0.7522 0.7522 1.2425 1.2425 1.4688 1.4688 1.5940 1.5940 1.8669 1.8669 2.1260 2.1260 4.3567 4.3567 7.5236 7.5236 7.6689 7.6689 7.7658 7.7658 k = 0.1111 0.5000-0.0000 ( 5498 PWs) bands (ev): -23.8383 -23.8383 -9.4083 -9.4083 -8.9786 -8.9786 -8.7269 -8.7269 -8.4908 -8.4908 -7.6212 -7.6212 -7.6100 -7.6100 -4.5049 -4.5049 -1.0941 -1.0941 -0.7805 -0.7805 0.4296 0.4296 0.7611 0.7611 1.2247 1.2247 1.4593 1.4593 1.6185 1.6185 1.8651 1.8651 2.1331 2.1331 4.3516 4.3516 7.4090 7.4090 7.6759 7.6759 7.7726 7.7726 k = 0.1296 0.5000-0.0000 ( 5506 PWs) bands (ev): -23.8383 -23.8383 -9.4002 -9.4002 -8.9792 -8.9792 -8.7331 -8.7331 -8.4905 -8.4905 -7.6210 -7.6210 -7.6102 -7.6102 -4.5369 -4.5369 -1.0774 -1.0774 -0.7214 -0.7214 0.4093 0.4093 0.7705 0.7705 1.2074 1.2074 1.4480 1.4480 1.6411 1.6411 1.8654 1.8654 2.1417 2.1417 4.3454 4.3454 7.2683 7.2683 7.6799 7.6799 7.7981 7.7981 k = 0.1481 0.5000-0.0000 ( 5508 PWs) bands (ev): -23.8383 -23.8383 -9.3909 -9.3909 -8.9797 -8.9797 -8.7402 -8.7402 -8.4900 -8.4900 -7.6207 -7.6207 -7.6104 -7.6104 -4.5717 -4.5717 -1.0619 -1.0619 -0.6526 -0.6526 0.3885 0.3885 0.7801 0.7801 1.1909 1.1909 1.4351 1.4351 1.6601 1.6601 1.8690 1.8690 2.1522 2.1522 4.3381 4.3381 7.1103 7.1103 7.6831 7.6831 7.8331 7.8331 k = 0.1667 0.5000-0.0000 ( 5498 PWs) bands (ev): -23.8383 -23.8383 -9.3805 -9.3805 -8.9803 -8.9803 -8.7482 -8.7482 -8.4895 -8.4895 -7.6204 -7.6204 -7.6106 -7.6106 -4.6084 -4.6084 -1.0476 -1.0476 -0.5755 -0.5755 0.3677 0.3677 0.7898 0.7898 1.1752 1.1752 1.4208 1.4208 1.6739 1.6739 1.8769 1.8769 2.1647 2.1647 4.3296 4.3296 6.9399 6.9399 7.6862 7.6862 7.8661 7.8661 k = 0.1852 0.5000-0.0000 ( 5512 PWs) bands (ev): -23.8383 -23.8383 -9.3689 -9.3689 -8.9810 -8.9810 -8.7572 -8.7572 -8.4889 -8.4889 -7.6201 -7.6201 -7.6108 -7.6108 -4.6465 -4.6465 -1.0340 -1.0340 -0.4920 -0.4920 0.3477 0.3477 0.7997 0.7997 1.1605 1.1605 1.4051 1.4051 1.6820 1.6820 1.8896 1.8896 2.1794 2.1794 4.3199 4.3199 6.7604 6.7604 7.6894 7.6894 7.8761 7.8761 k = 0.2037 0.5000-0.0000 ( 5504 PWs) bands (ev): -23.8383 -23.8383 -9.3563 -9.3563 -8.9817 -8.9817 -8.7672 -8.7672 -8.4883 -8.4883 -7.6198 -7.6198 -7.6110 -7.6110 -4.6854 -4.6854 -1.0209 -1.0209 -0.4040 -0.4040 0.3295 0.3295 0.8097 0.8097 1.1466 1.1466 1.3885 1.3885 1.6847 1.6847 1.9064 1.9064 2.1967 2.1967 4.3091 4.3091 6.5742 6.5742 7.6927 7.6927 7.8811 7.8811 k = 0.2222 0.5000-0.0000 ( 5508 PWs) bands (ev): -23.8383 -23.8383 -9.3428 -9.3428 -8.9824 -8.9824 -8.7781 -8.7781 -8.4877 -8.4877 -7.6195 -7.6195 -7.6111 -7.6111 -4.7244 -4.7244 -1.0083 -1.0083 -0.3140 -0.3140 0.3145 0.3145 0.8198 0.8198 1.1336 1.1336 1.3711 1.3711 1.6832 1.6832 1.9260 1.9260 2.2167 2.2167 4.2971 4.2971 6.3834 6.3834 7.6958 7.6958 7.8869 7.8869 k = 0.2407 0.5000-0.0000 ( 5512 PWs) bands (ev): -23.8383 -23.8383 -9.3282 -9.3282 -8.9831 -8.9831 -8.7899 -8.7899 -8.4870 -8.4870 -7.6191 -7.6191 -7.6113 -7.6113 -4.7630 -4.7630 -0.9959 -0.9959 -0.2252 -0.2252 0.3049 0.3049 0.8301 0.8301 1.1214 1.1214 1.3533 1.3533 1.6787 1.6787 1.9472 1.9472 2.2395 2.2395 4.2841 4.2841 6.1896 6.1896 7.6989 7.6989 7.8937 7.8937 k = 0.2593 0.5000-0.0000 ( 5516 PWs) bands (ev): -23.8383 -23.8383 -9.3128 -9.3128 -8.9839 -8.9839 -8.8026 -8.8026 -8.4863 -8.4863 -7.6188 -7.6188 -7.6114 -7.6114 -4.8008 -4.8008 -0.9838 -0.9838 -0.1422 -0.1422 0.3040 0.3040 0.8406 0.8406 1.1100 1.1100 1.3353 1.3353 1.6723 1.6723 1.9690 1.9690 2.2654 2.2654 4.2702 4.2702 5.9944 5.9944 7.7018 7.7018 7.9007 7.9007 k = 0.2778 0.5000-0.0000 ( 5512 PWs) bands (ev): -23.8383 -23.8383 -9.2966 -9.2966 -8.9846 -8.9846 -8.8162 -8.8162 -8.4856 -8.4856 -7.6185 -7.6185 -7.6115 -7.6115 -4.8373 -4.8373 -0.9720 -0.9720 -0.0717 -0.0717 0.3173 0.3173 0.8515 0.8515 1.0994 1.0994 1.3177 1.3177 1.6648 1.6648 1.9907 1.9907 2.2942 2.2942 4.2554 4.2554 5.7993 5.7993 7.7045 7.7045 7.9070 7.9070 k = 0.2963 0.5000-0.0000 ( 5504 PWs) bands (ev): -23.8383 -23.8383 -9.2797 -9.2797 -8.9853 -8.9853 -8.8306 -8.8306 -8.4848 -8.4848 -7.6183 -7.6183 -7.6116 -7.6116 -4.8722 -4.8722 -0.9606 -0.9606 -0.0204 -0.0204 0.3498 0.3498 0.8629 0.8629 1.0895 1.0895 1.3009 1.3009 1.6565 1.6565 2.0123 2.0123 2.3259 2.3259 4.2401 4.2401 5.6054 5.6054 7.7072 7.7072 7.9117 7.9117 k = 0.3148 0.5000-0.0000 ( 5496 PWs) bands (ev): -23.8382 -23.8382 -9.2621 -9.2621 -8.9860 -8.9860 -8.8457 -8.8457 -8.4841 -8.4841 -7.6180 -7.6180 -7.6116 -7.6116 -4.9050 -4.9050 -0.9495 -0.9495 0.0094 0.0094 0.4020 0.4020 0.8750 0.8750 1.0805 1.0805 1.2854 1.2854 1.6480 1.6480 2.0336 2.0336 2.3603 2.3603 4.2244 4.2244 5.4142 5.4142 7.7098 7.7098 7.9142 7.9142 k = 0.3333 0.5000-0.0000 ( 5506 PWs) bands (ev): -23.8382 -23.8382 -9.2440 -9.2440 -8.9867 -8.9867 -8.8615 -8.8615 -8.4834 -8.4834 -7.6178 -7.6178 -7.6116 -7.6116 -4.9355 -4.9355 -0.9390 -0.9390 0.0223 0.0223 0.4672 0.4672 0.8879 0.8879 1.0724 1.0724 1.2719 1.2719 1.6395 1.6395 2.0546 2.0546 2.3976 2.3976 4.2084 4.2084 5.2271 5.2271 7.7125 7.7125 7.9141 7.9141 k = 0.3519 0.5000-0.0000 ( 5502 PWs) bands (ev): -23.8382 -23.8382 -9.2255 -9.2255 -8.9873 -8.9873 -8.8779 -8.8779 -8.4828 -8.4828 -7.6176 -7.6176 -7.6116 -7.6116 -4.9635 -4.9635 -0.9292 -0.9292 0.0250 0.0250 0.5363 0.5363 0.9018 0.9018 1.0655 1.0655 1.2612 1.2612 1.6310 1.6310 2.0755 2.0755 2.4375 2.4375 4.1924 4.1924 5.0457 5.0457 7.7152 7.7152 7.9116 7.9116 k = 0.3704 0.5000-0.0000 ( 5514 PWs) bands (ev): -23.8382 -23.8382 -9.2067 -9.2067 -8.9879 -8.9879 -8.8947 -8.8947 -8.4821 -8.4821 -7.6174 -7.6174 -7.6116 -7.6116 -4.9887 -4.9887 -0.9201 -0.9201 0.0223 0.0223 0.6020 0.6020 0.9165 0.9165 1.0602 1.0602 1.2541 1.2541 1.6228 1.6228 2.0961 2.0961 2.4801 2.4801 4.1765 4.1765 4.8721 4.8721 7.7178 7.7178 7.9071 7.9071 k = 0.3889 0.5000-0.0000 ( 5506 PWs) bands (ev): -23.8382 -23.8382 -9.1878 -9.1878 -8.9884 -8.9884 -8.9118 -8.9118 -8.4816 -8.4816 -7.6173 -7.6173 -7.6115 -7.6115 -5.0109 -5.0109 -0.9119 -0.9119 0.0171 0.0171 0.6593 0.6593 0.9309 0.9309 1.0571 1.0571 1.2514 1.2514 1.6149 1.6149 2.1162 2.1162 2.5253 2.5253 4.1605 4.1605 4.7090 4.7090 7.7205 7.7205 7.9011 7.9011 k = 0.4074 0.5000-0.0000 ( 5508 PWs) bands (ev): -23.8382 -23.8382 -9.1691 -9.1691 -8.9890 -8.9890 -8.9290 -8.9290 -8.4811 -8.4811 -7.6172 -7.6172 -7.6114 -7.6114 -5.0299 -5.0299 -0.9047 -0.9047 0.0112 0.0112 0.7055 0.7055 0.9436 0.9436 1.0563 1.0563 1.2539 1.2539 1.6074 1.6074 2.1351 2.1351 2.5722 2.5722 4.1439 4.1439 4.5598 4.5598 7.7232 7.7232 7.8943 7.8943 k = 0.4259 0.5000-0.0000 ( 5512 PWs) bands (ev): -23.8382 -23.8382 -9.1510 -9.1510 -8.9896 -8.9896 -8.9456 -8.9456 -8.4807 -8.4807 -7.6171 -7.6171 -7.6114 -7.6114 -5.0457 -5.0457 -0.8986 -0.8986 0.0055 0.0055 0.7403 0.7403 0.9529 0.9529 1.0579 1.0579 1.2612 1.2612 1.6005 1.6005 2.1521 2.1521 2.6195 2.6195 4.1253 4.1253 4.4300 4.4300 7.7256 7.7256 7.8876 7.8876 k = 0.4444 0.5000-0.0000 ( 5496 PWs) bands (ev): -23.8382 -23.8382 -9.1341 -9.1341 -8.9903 -8.9903 -8.9611 -8.9611 -8.4804 -8.4804 -7.6171 -7.6171 -7.6113 -7.6113 -5.0581 -5.0581 -0.8938 -0.8938 0.0006 0.0006 0.7650 0.7650 0.9582 0.9582 1.0605 1.0605 1.2716 1.2716 1.5945 1.5945 2.1665 2.1665 2.6645 2.6645 4.1021 4.1021 4.3272 4.3272 7.7278 7.7278 7.8815 7.8815 k = 0.4630 0.5000-0.0000 ( 5496 PWs) bands (ev): -23.8382 -23.8382 -9.1195 -9.1195 -8.9915 -8.9915 -8.9740 -8.9740 -8.4801 -8.4801 -7.6170 -7.6170 -7.6112 -7.6112 -5.0670 -5.0670 -0.8903 -0.8903 -0.0031 -0.0031 0.7813 0.7813 0.9607 0.9607 1.0630 1.0630 1.2824 1.2824 1.5898 1.5898 2.1775 2.1775 2.7027 2.7027 4.0729 4.0729 4.2590 4.2590 7.7295 7.7295 7.8767 7.8767 k = 0.4815 0.5000-0.0000 ( 5486 PWs) bands (ev): -23.8382 -23.8382 -9.1090 -9.1090 -8.9940 -8.9940 -8.9817 -8.9817 -8.4800 -8.4800 -7.6170 -7.6170 -7.6112 -7.6112 -5.0723 -5.0723 -0.8881 -0.8881 -0.0054 -0.0054 0.7906 0.7906 0.9615 0.9615 1.0647 1.0647 1.2904 1.2904 1.5867 1.5867 2.1843 2.1843 2.7289 2.7289 4.0452 4.0452 4.2245 4.2245 7.7307 7.7307 7.8736 7.8736 k = 0.5000 0.5000-0.0000 ( 5472 PWs) bands (ev): -23.8382 -23.8382 -9.1051 -9.1051 -8.9957 -8.9957 -8.9837 -8.9837 -8.4799 -8.4799 -7.6170 -7.6170 -7.6112 -7.6112 -5.0741 -5.0741 -0.8874 -0.8874 -0.0062 -0.0062 0.7936 0.7936 0.9616 0.9616 1.0652 1.0652 1.2934 1.2934 1.5856 1.5856 2.1866 2.1866 2.7383 2.7383 4.0336 4.0336 4.2145 4.2145 7.7311 7.7311 7.8726 7.8726 k = 0.5000 0.5000-0.0000 ( 5472 PWs) bands (ev): -23.8382 -23.8382 -9.1051 -9.1051 -8.9957 -8.9957 -8.9837 -8.9837 -8.4799 -8.4799 -7.6170 -7.6170 -7.6112 -7.6112 -5.0741 -5.0741 -0.8874 -0.8874 -0.0062 -0.0062 0.7936 0.7936 0.9616 0.9616 1.0652 1.0652 1.2934 1.2934 1.5856 1.5856 2.1866 2.1866 2.7383 2.7383 4.0336 4.0336 4.2145 4.2145 7.7311 7.7311 7.8726 7.8726 k = 0.4868 0.4868-0.0000 ( 5484 PWs) bands (ev): -23.8382 -23.8382 -9.1091 -9.1091 -8.9939 -8.9939 -8.9817 -8.9817 -8.4800 -8.4800 -7.6170 -7.6170 -7.6112 -7.6112 -5.0723 -5.0723 -0.8881 -0.8881 -0.0054 -0.0054 0.7906 0.7906 0.9615 0.9615 1.0647 1.0647 1.2904 1.2904 1.5867 1.5867 2.1843 2.1843 2.7288 2.7288 4.0458 4.0458 4.2241 4.2241 7.7307 7.7307 7.8736 7.8736 k = 0.4737 0.4737-0.0000 ( 5504 PWs) bands (ev): -23.8382 -23.8382 -9.1198 -9.1198 -8.9904 -8.9904 -8.9749 -8.9749 -8.4801 -8.4801 -7.6170 -7.6170 -7.6112 -7.6112 -5.0669 -5.0669 -0.8903 -0.8903 -0.0031 -0.0031 0.7814 0.7814 0.9609 0.9609 1.0629 1.0629 1.2821 1.2821 1.5897 1.5897 2.1773 2.1773 2.7014 2.7014 4.0810 4.0810 4.2528 4.2528 7.7295 7.7295 7.8764 7.8764 k = 0.4605 0.4605-0.0000 ( 5498 PWs) bands (ev): -23.8382 -23.8382 -9.1350 -9.1350 -8.9871 -8.9871 -8.9634 -8.9634 -8.4804 -8.4804 -7.6171 -7.6171 -7.6113 -7.6113 -5.0579 -5.0579 -0.8939 -0.8939 0.0006 0.0006 0.7659 0.7659 0.9595 0.9595 1.0600 1.0600 1.2702 1.2702 1.5941 1.5941 2.1659 2.1659 2.6596 2.6596 4.1361 4.1361 4.2997 4.2997 7.7276 7.7276 7.8800 7.8800 k = 0.4474 0.4474-0.0000 ( 5516 PWs) bands (ev): -23.8382 -23.8382 -9.1529 -9.1529 -8.9837 -8.9837 -8.9496 -8.9496 -8.4807 -8.4807 -7.6171 -7.6171 -7.6114 -7.6114 -5.0453 -5.0453 -0.8988 -0.8988 0.0054 0.0054 0.7437 0.7437 0.9564 0.9564 1.0559 1.0559 1.2572 1.2572 1.5992 1.5992 2.1503 2.1503 2.6078 2.6078 4.2072 4.2072 4.3638 4.3638 7.7250 7.7250 7.8826 7.8826 k = 0.4342 0.4342-0.0000 ( 5508 PWs) bands (ev): -23.8382 -23.8382 -9.1725 -9.1725 -8.9797 -8.9797 -8.9348 -8.9348 -8.4811 -8.4811 -7.6172 -7.6172 -7.6115 -7.6115 -5.0293 -5.0293 -0.9050 -0.9050 0.0110 0.0110 0.7144 0.7144 0.9504 0.9504 1.0513 1.0513 1.2453 1.2453 1.6045 1.6045 2.1310 2.1310 2.5501 2.5501 4.2908 4.2908 4.4434 4.4434 7.7214 7.7214 7.8820 7.8820 k = 0.4211 0.4211-0.0000 ( 5510 PWs) bands (ev): -23.8382 -23.8382 -9.1932 -9.1932 -8.9751 -8.9751 -8.9198 -8.9198 -8.4816 -8.4816 -7.6173 -7.6173 -7.6116 -7.6116 -5.0099 -5.0099 -0.9125 -0.9125 0.0169 0.0169 0.6782 0.6782 0.9401 0.9401 1.0474 1.0474 1.2364 1.2364 1.6095 1.6095 2.1081 2.1081 2.4905 2.4905 4.3844 4.3844 4.5363 4.5363 7.7164 7.7164 7.8760 7.8760 k = 0.4079 0.4079-0.0000 ( 5520 PWs) bands (ev): -23.8382 -23.8382 -9.2145 -9.2145 -8.9697 -8.9697 -8.9050 -8.9050 -8.4821 -8.4821 -7.6174 -7.6174 -7.6117 -7.6117 -4.9871 -4.9871 -0.9211 -0.9211 0.0221 0.0221 0.6353 0.6353 0.9245 0.9245 1.0452 1.0452 1.2312 1.2312 1.6141 1.6141 2.0822 2.0822 2.4320 2.4320 4.4864 4.4864 4.6402 4.6402 7.7088 7.7088 7.8629 7.8629 k = 0.3947 0.3947-0.0000 ( 5512 PWs) bands (ev): -23.8382 -23.8382 -9.2363 -9.2363 -8.9637 -8.9637 -8.8905 -8.8905 -8.4826 -8.4826 -7.6175 -7.6175 -7.6118 -7.6118 -4.9610 -4.9610 -0.9307 -0.9307 0.0257 0.0257 0.5868 0.5868 0.9040 0.9040 1.0455 1.0455 1.2297 1.2297 1.6182 1.6182 2.0535 2.0535 2.3769 2.3769 4.5955 4.5955 4.7532 4.7532 7.6963 7.6963 7.8431 7.8431 k = 0.3816 0.3816-0.0000 ( 5524 PWs) bands (ev): -23.8383 -23.8383 -9.2584 -9.2584 -8.9570 -8.9570 -8.8767 -8.8767 -8.4832 -8.4832 -7.6176 -7.6176 -7.6120 -7.6120 -4.9319 -4.9319 -0.9412 -0.9412 0.0262 0.0262 0.5342 0.5342 0.8794 0.8794 1.0479 1.0479 1.2313 1.2313 1.6218 1.6218 2.0231 2.0231 2.3266 2.3266 4.7110 4.7110 4.8731 4.8731 7.6747 7.6747 7.8203 7.8203 k = 0.3684 0.3684-0.0000 ( 5518 PWs) bands (ev): -23.8383 -23.8383 -9.2806 -9.2806 -8.9496 -8.9496 -8.8634 -8.8634 -8.4838 -8.4838 -7.6178 -7.6178 -7.6121 -7.6121 -4.8997 -4.8997 -0.9526 -0.9526 0.0216 0.0216 0.4796 0.4796 0.8521 0.8521 1.0519 1.0519 1.2355 1.2355 1.6249 1.6249 1.9920 1.9920 2.2818 2.2818 4.8322 4.8322 4.9986 4.9986 7.6391 7.6391 7.8001 7.8001 k = 0.3553 0.3553-0.0000 ( 5512 PWs) bands (ev): -23.8383 -23.8383 -9.3028 -9.3028 -8.9416 -8.9416 -8.8508 -8.8508 -8.4845 -8.4845 -7.6179 -7.6179 -7.6123 -7.6123 -4.8646 -4.8646 -0.9647 -0.9647 0.0095 0.0095 0.4249 0.4249 0.8239 0.8239 1.0573 1.0573 1.2417 1.2417 1.6277 1.6277 1.9617 1.9617 2.2424 2.2424 4.9583 4.9583 5.1284 5.1284 7.5879 7.5879 7.7860 7.7860 k = 0.3421 0.3421-0.0000 ( 5504 PWs) bands (ev): -23.8383 -23.8383 -9.3249 -9.3249 -8.9329 -8.9329 -8.8389 -8.8389 -8.4851 -8.4851 -7.6181 -7.6181 -7.6125 -7.6125 -4.8268 -4.8268 -0.9773 -0.9773 -0.0123 -0.0123 0.3720 0.3720 0.7964 0.7964 1.0635 1.0635 1.2494 1.2494 1.6303 1.6303 1.9336 1.9336 2.2078 2.2078 5.0886 5.0886 5.2617 5.2617 7.5237 7.5237 7.7774 7.7774 k = 0.3289 0.3289-0.0000 ( 5502 PWs) bands (ev): -23.8383 -23.8383 -9.3468 -9.3468 -8.9238 -8.9238 -8.8277 -8.8277 -8.4857 -8.4857 -7.6183 -7.6183 -7.6127 -7.6127 -4.7864 -4.7864 -0.9905 -0.9905 -0.0456 -0.0456 0.3212 0.3212 0.7719 0.7719 1.0706 1.0706 1.2583 1.2583 1.6330 1.6330 1.9089 1.9089 2.1775 2.1775 5.2227 5.2227 5.3976 5.3976 7.4502 7.4502 7.7723 7.7723 k = 0.3158 0.3158-0.0000 ( 5502 PWs) bands (ev): -23.8383 -23.8383 -9.3685 -9.3685 -8.9142 -8.9142 -8.8173 -8.8173 -8.4863 -8.4863 -7.6185 -7.6185 -7.6129 -7.6129 -4.7436 -4.7436 -1.0041 -1.0041 -0.0903 -0.0903 0.2714 0.2714 0.7527 0.7527 1.0782 1.0782 1.2679 1.2679 1.6361 1.6361 1.8882 1.8882 2.1508 2.1508 5.3599 5.3599 5.5355 5.5355 7.3705 7.3705 7.7692 7.7692 k = 0.3026 0.3026-0.0000 ( 5514 PWs) bands (ev): -23.8383 -23.8383 -9.3898 -9.3898 -8.9042 -8.9042 -8.8076 -8.8076 -8.4869 -8.4869 -7.6187 -7.6187 -7.6131 -7.6131 -4.6985 -4.6985 -1.0179 -1.0179 -0.1447 -0.1447 0.2201 0.2201 0.7406 0.7406 1.0864 1.0864 1.2780 1.2780 1.6399 1.6399 1.8718 1.8718 2.1271 2.1271 5.4996 5.4996 5.6748 5.6748 7.2866 7.2866 7.7671 7.7671 k = 0.2895 0.2895-0.0000 ( 5506 PWs) bands (ev): -23.8383 -23.8383 -9.4107 -9.4107 -8.8937 -8.8937 -8.7985 -8.7985 -8.4875 -8.4875 -7.6189 -7.6189 -7.6134 -7.6134 -4.6513 -4.6513 -1.0319 -1.0319 -0.2064 -0.2064 0.1649 0.1649 0.7365 0.7365 1.0953 1.0953 1.2886 1.2886 1.6446 1.6446 1.8596 1.8596 2.1061 2.1061 5.6413 5.6413 5.8151 5.8151 7.2000 7.2000 7.7654 7.7654 k = 0.2763 0.2763-0.0000 ( 5508 PWs) bands (ev): -23.8383 -23.8383 -9.4311 -9.4311 -8.8830 -8.8830 -8.7902 -8.7902 -8.4881 -8.4881 -7.6192 -7.6192 -7.6137 -7.6137 -4.6022 -4.6022 -1.0461 -1.0461 -0.2728 -0.2728 0.1043 0.1043 0.7403 0.7403 1.1049 1.1049 1.2992 1.2992 1.6506 1.6506 1.8512 1.8512 2.0875 2.0875 5.7846 5.7846 5.9559 5.9559 7.1119 7.1119 7.7635 7.7635 k = 0.2632 0.2632-0.0000 ( 5510 PWs) bands (ev): -23.8383 -23.8383 -9.4510 -9.4510 -8.8720 -8.8720 -8.7824 -8.7824 -8.4887 -8.4887 -7.6194 -7.6194 -7.6141 -7.6141 -4.5514 -4.5514 -1.0603 -1.0603 -0.3420 -0.3420 0.0382 0.0382 0.7511 0.7511 1.1153 1.1153 1.3099 1.3099 1.6580 1.6580 1.8462 1.8462 2.0714 2.0714 5.9289 5.9289 6.0967 6.0967 7.0231 7.0231 7.7612 7.7612 k = 0.2500 0.2500-0.0000 ( 5522 PWs) bands (ev): -23.8383 -23.8383 -9.4703 -9.4703 -8.8609 -8.8609 -8.7752 -8.7752 -8.4894 -8.4894 -7.6197 -7.6197 -7.6145 -7.6145 -4.4992 -4.4992 -1.0745 -1.0745 -0.4124 -0.4124 -0.0327 -0.0327 0.7673 0.7673 1.1267 1.1267 1.3204 1.3204 1.6667 1.6667 1.8440 1.8440 2.0574 2.0574 6.0738 6.0738 6.2369 6.2369 6.9344 6.9344 7.7579 7.7579 k = 0.2368 0.2368-0.0000 ( 5511 PWs) bands (ev): -23.8383 -23.8383 -9.4889 -9.4889 -8.8496 -8.8496 -8.7686 -8.7686 -8.4900 -8.4900 -7.6200 -7.6200 -7.6149 -7.6149 -4.4457 -4.4457 -1.0886 -1.0886 -0.4828 -0.4828 -0.1073 -0.1073 0.7875 0.7875 1.1392 1.1392 1.3306 1.3306 1.6769 1.6769 1.8443 1.8443 2.0456 2.0456 6.2186 6.2186 6.3758 6.3758 6.8468 6.8468 7.7532 7.7532 k = 0.2237 0.2237-0.0000 ( 5503 PWs) bands (ev): -23.8383 -23.8383 -9.5068 -9.5068 -8.8383 -8.8383 -8.7625 -8.7625 -8.4907 -8.4907 -7.6203 -7.6203 -7.6154 -7.6154 -4.3911 -4.3911 -1.1025 -1.1025 -0.5523 -0.5523 -0.1844 -0.1844 0.8102 0.8102 1.1529 1.1529 1.3402 1.3402 1.6883 1.6883 1.8469 1.8469 2.0360 2.0360 6.3628 6.3628 6.5113 6.5113 6.7624 6.7624 7.7466 7.7466 k = 0.2105 0.2105-0.0000 ( 5505 PWs) bands (ev): -23.8383 -23.8383 -9.5239 -9.5239 -8.8270 -8.8270 -8.7568 -8.7568 -8.4914 -8.4914 -7.6206 -7.6206 -7.6159 -7.6159 -4.3359 -4.3359 -1.1163 -1.1163 -0.6203 -0.6203 -0.2630 -0.2630 0.8342 0.8342 1.1679 1.1679 1.3493 1.3493 1.7009 1.7009 1.8513 1.8513 2.0284 2.0284 6.5048 6.5048 6.6211 6.6211 6.7046 6.7046 7.7374 7.7374 k = 0.1974 0.1974-0.0000 ( 5517 PWs) bands (ev): -23.8384 -23.8384 -9.5403 -9.5403 -8.8159 -8.8159 -8.7516 -8.7516 -8.4922 -8.4922 -7.6210 -7.6210 -7.6165 -7.6165 -4.2802 -4.2802 -1.1299 -1.1299 -0.6864 -0.6864 -0.3420 -0.3420 0.8585 0.8585 1.1842 1.1842 1.3576 1.3576 1.7144 1.7144 1.8576 1.8576 2.0227 2.0227 6.5699 6.5699 6.6541 6.6541 6.7983 6.7983 7.7243 7.7243 k = 0.1842 0.1842-0.0000 ( 5503 PWs) bands (ev): -23.8384 -23.8384 -9.5558 -9.5558 -8.8049 -8.8049 -8.7468 -8.7468 -8.4930 -8.4930 -7.6213 -7.6213 -7.6171 -7.6171 -4.2244 -4.2244 -1.1433 -1.1433 -0.7501 -0.7501 -0.4203 -0.4203 0.8823 0.8823 1.2018 1.2018 1.3651 1.3651 1.7286 1.7286 1.8657 1.8657 2.0188 2.0188 6.4947 6.4947 6.7902 6.7902 6.9261 6.9261 7.7046 7.7046 k = 0.1711 0.1711-0.0000 ( 5505 PWs) bands (ev): -23.8384 -23.8384 -9.5704 -9.5704 -8.7943 -8.7943 -8.7424 -8.7424 -8.4939 -8.4939 -7.6216 -7.6216 -7.6178 -7.6178 -4.1689 -4.1689 -1.1565 -1.1565 -0.8112 -0.8112 -0.4971 -0.4971 0.9048 0.9048 1.2205 1.2205 1.3716 1.3716 1.7432 1.7432 1.8755 1.8755 2.0166 2.0166 6.4167 6.4167 6.9259 6.9259 7.0528 7.0528 7.6739 7.6739 k = 0.1579 0.1579-0.0000 ( 5507 PWs) bands (ev): -23.8384 -23.8384 -9.5841 -9.5841 -8.7839 -8.7839 -8.7384 -8.7384 -8.4948 -8.4948 -7.6220 -7.6220 -7.6185 -7.6185 -4.1140 -4.1140 -1.1695 -1.1695 -0.8694 -0.8694 -0.5713 -0.5713 0.9258 0.9258 1.2400 1.2400 1.3771 1.3771 1.7580 1.7580 1.8870 1.8870 2.0157 2.0157 6.3408 6.3408 7.0574 7.0574 7.1754 7.1754 7.6354 7.6354 k = 0.1447 0.1447-0.0000 ( 5525 PWs) bands (ev): -23.8384 -23.8384 -9.5968 -9.5968 -8.7740 -8.7740 -8.7346 -8.7346 -8.4958 -8.4958 -7.6223 -7.6223 -7.6192 -7.6192 -4.0602 -4.0602 -1.1823 -1.1823 -0.9248 -0.9248 -0.6420 -0.6420 0.9448 0.9448 1.2600 1.2600 1.3817 1.3817 1.7726 1.7726 1.9001 1.9001 2.0160 2.0160 6.2681 6.2681 7.1831 7.1831 7.2914 7.2914 7.5960 7.5960 k = 0.1316 0.1316-0.0000 ( 5525 PWs) bands (ev): -23.8384 -23.8384 -9.6085 -9.6085 -8.7647 -8.7647 -8.7312 -8.7312 -8.4968 -8.4968 -7.6226 -7.6226 -7.6199 -7.6199 -4.0079 -4.0079 -1.1949 -1.1949 -0.9772 -0.9772 -0.7083 -0.7083 0.9620 0.9620 1.2798 1.2798 1.3854 1.3854 1.7868 1.7868 1.9147 1.9147 2.0173 2.0173 6.1993 6.1993 7.3004 7.3004 7.3955 7.3955 7.5582 7.5582 k = 0.1184 0.1184-0.0000 ( 5521 PWs) bands (ev): -23.8384 -23.8384 -9.6192 -9.6192 -8.7559 -8.7559 -8.7282 -8.7282 -8.4978 -8.4978 -7.6229 -7.6229 -7.6206 -7.6206 -3.9577 -3.9577 -1.2074 -1.2074 -1.0266 -1.0266 -0.7692 -0.7692 0.9771 0.9771 1.2992 1.2992 1.3883 1.3883 1.8002 1.8002 1.9305 1.9305 2.0192 2.0192 6.1349 6.1349 7.4027 7.4027 7.4662 7.4662 7.5252 7.5252 k = 0.1053 0.1053-0.0000 ( 5527 PWs) bands (ev): -23.8384 -23.8384 -9.6288 -9.6288 -8.7478 -8.7478 -8.7254 -8.7254 -8.4988 -8.4988 -7.6231 -7.6231 -7.6213 -7.6213 -3.9102 -3.9102 -1.2196 -1.2196 -1.0730 -1.0730 -0.8240 -0.8240 0.9903 0.9903 1.3175 1.3175 1.3904 1.3904 1.8127 1.8127 1.9470 1.9470 2.0216 2.0216 6.0755 6.0755 7.4519 7.4519 7.4749 7.4749 7.5287 7.5287 k = 0.0921 0.0921-0.0000 ( 5517 PWs) bands (ev): -23.8384 -23.8384 -9.6374 -9.6374 -8.7404 -8.7404 -8.7230 -8.7230 -8.4998 -8.4998 -7.6234 -7.6234 -7.6219 -7.6219 -3.8661 -3.8661 -1.2314 -1.2314 -1.1162 -1.1162 -0.8718 -0.8718 1.0017 1.0017 1.3345 1.3345 1.3919 1.3919 1.8241 1.8241 1.9638 1.9638 2.0242 2.0242 6.0215 6.0215 7.4352 7.4352 7.4514 7.4514 7.5792 7.5792 k = 0.0789 0.0789-0.0000 ( 5507 PWs) bands (ev): -23.8384 -23.8384 -9.6449 -9.6449 -8.7338 -8.7338 -8.7208 -8.7208 -8.5008 -8.5008 -7.6236 -7.6236 -7.6225 -7.6225 -3.8258 -3.8258 -1.2427 -1.2427 -1.1559 -1.1559 -0.9125 -0.9125 1.0114 1.0114 1.3498 1.3498 1.3929 1.3929 1.8342 1.8342 1.9802 1.9802 2.0269 2.0269 5.9735 5.9735 7.4104 7.4104 7.4250 7.4250 7.5866 7.5866 k = 0.0658 0.0658-0.0000 ( 5505 PWs) bands (ev): -23.8384 -23.8384 -9.6512 -9.6512 -8.7281 -8.7281 -8.7190 -8.7190 -8.5016 -8.5016 -7.6238 -7.6238 -7.6230 -7.6230 -3.7902 -3.7902 -1.2532 -1.2532 -1.1915 -1.1915 -0.9458 -0.9458 1.0194 1.0194 1.3630 1.3630 1.3935 1.3935 1.8430 1.8430 1.9956 1.9956 2.0294 2.0294 5.9320 5.9320 7.3874 7.3874 7.4000 7.4000 7.5727 7.5727 k = 0.0526 0.0526-0.0000 ( 5497 PWs) bands (ev): -23.8384 -23.8384 -9.6564 -9.6564 -8.7234 -8.7234 -8.7175 -8.7175 -8.5023 -8.5023 -7.6240 -7.6240 -7.6234 -7.6234 -3.7599 -3.7599 -1.2626 -1.2626 -1.2222 -1.2222 -0.9721 -0.9721 1.0259 1.0259 1.3741 1.3741 1.3939 1.3939 1.8502 1.8502 2.0092 2.0092 2.0317 2.0317 5.8973 5.8973 7.3678 7.3678 7.3775 7.3775 7.5596 7.5596 k = 0.0395 0.0395-0.0000 ( 5493 PWs) bands (ev): -23.8384 -23.8384 -9.6605 -9.6605 -8.7197 -8.7197 -8.7163 -8.7163 -8.5029 -8.5029 -7.6241 -7.6241 -7.6238 -7.6238 -3.7356 -3.7356 -1.2703 -1.2703 -1.2473 -1.2473 -0.9918 -0.9918 1.0309 1.0309 1.3828 1.3828 1.3941 1.3941 1.8560 1.8560 2.0206 2.0206 2.0335 2.0335 5.8699 5.8699 7.3523 7.3523 7.3586 7.3586 7.5489 7.5489 k = 0.0263 0.0263-0.0000 ( 5481 PWs) bands (ev): -23.8384 -23.8384 -9.6634 -9.6634 -8.7169 -8.7169 -8.7154 -8.7154 -8.5034 -8.5034 -7.6242 -7.6242 -7.6241 -7.6241 -3.7178 -3.7178 -1.2762 -1.2762 -1.2658 -1.2658 -1.0054 -1.0054 1.0344 1.0344 1.3892 1.3892 1.3942 1.3942 1.8601 1.8601 2.0291 2.0291 2.0349 2.0349 5.8501 5.8501 7.3411 7.3411 7.3442 7.3442 7.5410 7.5410 k = 0.0132 0.0132-0.0000 ( 5489 PWs) bands (ev): -23.8384 -23.8384 -9.6651 -9.6651 -8.7153 -8.7153 -8.7149 -8.7149 -8.5037 -8.5037 -7.6243 -7.6243 -7.6242 -7.6242 -3.7069 -3.7069 -1.2799 -1.2799 -1.2773 -1.2773 -1.0134 -1.0134 1.0365 1.0365 1.3930 1.3930 1.3942 1.3942 1.8626 1.8626 2.0343 2.0343 2.0358 2.0358 5.8381 5.8381 7.3344 7.3344 7.3352 7.3352 7.5361 7.5361 k = 0.0000 0.0000 0.0000 ( 5497 PWs) bands (ev): -23.8384 -23.8384 -9.6657 -9.6657 -8.7147 -8.7147 -8.7147 -8.7147 -8.5038 -8.5038 -7.6243 -7.6243 -7.6243 -7.6243 -3.7032 -3.7032 -1.2811 -1.2811 -1.2811 -1.2811 -1.0160 -1.0160 1.0372 1.0372 1.3942 1.3942 1.3942 1.3942 1.8635 1.8635 2.0361 2.0361 2.0361 2.0361 5.8341 5.8341 7.3321 7.3321 7.3321 7.3321 7.5340 7.5341 k = 0.0000 0.0000 0.0000 ( 5497 PWs) bands (ev): -23.8384 -23.8384 -9.6657 -9.6657 -8.7147 -8.7147 -8.7147 -8.7147 -8.5038 -8.5038 -7.6243 -7.6243 -7.6243 -7.6243 -3.7032 -3.7032 -1.2811 -1.2811 -1.2811 -1.2811 -1.0160 -1.0160 1.0372 1.0372 1.3942 1.3942 1.3942 1.3942 1.8635 1.8635 2.0361 2.0361 2.0361 2.0361 5.8341 5.8341 7.3321 7.3321 7.3321 7.3321 7.5340 7.5341 k = 0.0109 0.0109 0.0109 ( 5485 PWs) bands (ev): -23.8384 -23.8384 -9.6651 -9.6651 -8.7151 -8.7151 -8.7151 -8.7151 -8.5037 -8.5037 -7.6243 -7.6243 -7.6242 -7.6242 -3.7070 -3.7070 -1.2793 -1.2793 -1.2777 -1.2777 -1.0133 -1.0133 1.0365 1.0365 1.3928 1.3928 1.3943 1.3943 1.8626 1.8626 2.0342 2.0342 2.0359 2.0359 5.8382 5.8382 7.3348 7.3348 7.3348 7.3348 7.5362 7.5364 k = 0.0217 0.0217 0.0217 ( 5482 PWs) bands (ev): -23.8384 -23.8384 -9.6633 -9.6633 -8.7163 -8.7163 -8.7161 -8.7161 -8.5034 -8.5034 -7.6242 -7.6242 -7.6241 -7.6241 -3.7181 -3.7181 -1.2740 -1.2740 -1.2675 -1.2675 -1.0053 -1.0053 1.0343 1.0343 1.3887 1.3887 1.3945 1.3945 1.8601 1.8601 2.0284 2.0284 2.0354 2.0354 5.8504 5.8504 7.3429 7.3429 7.3429 7.3429 7.5415 7.5415 k = 0.0326 0.0326 0.0326 ( 5488 PWs) bands (ev): -23.8384 -23.8384 -9.6603 -9.6603 -8.7183 -8.7183 -8.7178 -8.7178 -8.5029 -8.5029 -7.6240 -7.6240 -7.6238 -7.6238 -3.7365 -3.7365 -1.2651 -1.2651 -1.2509 -1.2509 -0.9917 -0.9917 1.0307 1.0307 1.3817 1.3817 1.3949 1.3949 1.8559 1.8559 2.0191 2.0191 2.0346 2.0346 5.8707 5.8707 7.3558 7.3558 7.3558 7.3558 7.5494 7.5494 k = 0.0435 0.0435 0.0435 ( 5491 PWs) bands (ev): -23.8384 -23.8384 -9.6562 -9.6562 -8.7210 -8.7210 -8.7201 -8.7201 -8.5023 -8.5023 -7.6239 -7.6239 -7.6235 -7.6235 -3.7616 -3.7616 -1.2526 -1.2526 -1.2284 -1.2284 -0.9726 -0.9726 1.0256 1.0256 1.3720 1.3720 1.3952 1.3952 1.8500 1.8500 2.0067 2.0067 2.0337 2.0337 5.8987 5.8987 7.3730 7.3730 7.3731 7.3731 7.5590 7.5590 k = 0.0543 0.0543 0.0543 ( 5503 PWs) bands (ev): -23.8384 -23.8384 -9.6508 -9.6508 -8.7244 -8.7244 -8.7231 -8.7231 -8.5015 -8.5015 -7.6237 -7.6237 -7.6231 -7.6231 -3.7931 -3.7931 -1.2367 -1.2367 -1.2006 -1.2006 -0.9478 -0.9478 1.0190 1.0190 1.3596 1.3596 1.3955 1.3955 1.8427 1.8427 1.9919 1.9919 2.0327 2.0327 5.9340 5.9340 7.3938 7.3938 7.3939 7.3939 7.5681 7.5681 k = 0.0652 0.0652 0.0652 ( 5509 PWs) bands (ev): -23.8384 -23.8384 -9.6443 -9.6443 -8.7285 -8.7285 -8.7267 -8.7267 -8.5006 -8.5006 -7.6234 -7.6234 -7.6226 -7.6226 -3.8303 -3.8303 -1.2172 -1.2172 -1.1684 -1.1684 -0.9171 -0.9171 1.0108 1.0108 1.3444 1.3444 1.3955 1.3955 1.8337 1.8337 1.9753 1.9753 2.0319 2.0319 5.9761 5.9761 7.4175 7.4175 7.4175 7.4175 7.5731 7.5731 k = 0.0761 0.0761 0.0761 ( 5515 PWs) bands (ev): -23.8384 -23.8384 -9.6366 -9.6366 -8.7333 -8.7333 -8.7309 -8.7309 -8.4997 -8.4997 -7.6231 -7.6231 -7.6221 -7.6221 -3.8728 -3.8728 -1.1944 -1.1944 -1.1324 -1.1324 -0.8805 -0.8805 1.0010 1.0010 1.3267 1.3267 1.3950 1.3950 1.8231 1.8231 1.9582 1.9582 2.0314 2.0314 6.0245 6.0245 7.4432 7.4432 7.4435 7.4435 7.5678 7.5678 k = 0.0870 0.0870 0.0870 ( 5518 PWs) bands (ev): -23.8384 -23.8384 -9.6278 -9.6278 -8.7386 -8.7386 -8.7356 -8.7356 -8.4986 -8.4986 -7.6229 -7.6229 -7.6215 -7.6215 -3.9198 -3.9198 -1.1682 -1.1682 -1.0933 -1.0933 -0.8380 -0.8380 0.9896 0.9896 1.3065 1.3065 1.3938 1.3938 1.8106 1.8106 1.9416 1.9416 2.0314 2.0314 6.0787 6.0787 7.4703 7.4703 7.4711 7.4711 7.5438 7.5438 k = 0.0978 0.0978 0.0978 ( 5524 PWs) bands (ev): -23.8384 -23.8384 -9.6178 -9.6178 -8.7444 -8.7444 -8.7409 -8.7409 -8.4976 -8.4976 -7.6226 -7.6226 -7.6209 -7.6209 -3.9708 -3.9708 -1.1387 -1.1387 -1.0516 -1.0516 -0.7898 -0.7898 0.9767 0.9767 1.2839 1.2839 1.3914 1.3914 1.7963 1.7963 1.9268 1.9268 2.0321 2.0321 6.1378 6.1378 7.4857 7.4857 7.4967 7.4967 7.5098 7.5098 k = 0.1087 0.1087 0.1087 ( 5515 PWs) bands (ev): -23.8384 -23.8384 -9.6067 -9.6067 -8.7508 -8.7508 -8.7467 -8.7467 -8.4965 -8.4965 -7.6223 -7.6223 -7.6202 -7.6202 -4.0253 -4.0253 -1.1060 -1.1060 -1.0076 -1.0076 -0.7364 -0.7364 0.9623 0.9623 1.2592 1.2592 1.3875 1.3875 1.7804 1.7804 1.9148 1.9148 2.0334 2.0334 6.2013 6.2013 7.4210 7.4210 7.5057 7.5057 7.5226 7.5226 k = 0.1196 0.1196 0.1196 ( 5509 PWs) bands (ev): -23.8384 -23.8384 -9.5945 -9.5945 -8.7575 -8.7575 -8.7529 -8.7529 -8.4954 -8.4954 -7.6220 -7.6220 -7.6195 -7.6195 -4.0828 -4.0828 -1.0702 -1.0702 -0.9615 -0.9615 -0.6782 -0.6782 0.9467 0.9467 1.2326 1.2326 1.3816 1.3816 1.7634 1.7634 1.9061 1.9061 2.0357 2.0357 6.2682 6.2682 7.3373 7.3373 7.4402 7.4402 7.4593 7.4593 k = 0.1304 0.1304 0.1304 ( 5509 PWs) bands (ev): -23.8384 -23.8384 -9.5813 -9.5813 -8.7647 -8.7647 -8.7596 -8.7596 -8.4944 -8.4944 -7.6217 -7.6217 -7.6188 -7.6188 -4.1427 -4.1427 -1.0313 -1.0313 -0.9133 -0.9133 -0.6158 -0.6158 0.9299 0.9299 1.2043 1.2043 1.3730 1.3730 1.7466 1.7466 1.9009 1.9009 2.0389 2.0389 6.3378 6.3378 7.2441 7.2441 7.3436 7.3436 7.3866 7.3866 k = 0.1413 0.1413 0.1413 ( 5509 PWs) bands (ev): -23.8384 -23.8384 -9.5670 -9.5670 -8.7721 -8.7721 -8.7666 -8.7666 -8.4934 -8.4934 -7.6214 -7.6214 -7.6181 -7.6181 -4.2046 -4.2046 -0.9895 -0.9895 -0.8631 -0.8631 -0.5499 -0.5499 0.9123 0.9123 1.1746 1.1746 1.3613 1.3613 1.7311 1.7311 1.8990 1.8990 2.0431 2.0431 6.4088 6.4088 7.1441 7.1441 7.2381 7.2381 7.3068 7.3068 k = 0.1522 0.1522 0.1522 ( 5509 PWs) bands (ev): -23.8384 -23.8384 -9.5516 -9.5516 -8.7799 -8.7799 -8.7740 -8.7740 -8.4925 -8.4925 -7.6212 -7.6212 -7.6174 -7.6174 -4.2682 -4.2682 -0.9449 -0.9449 -0.8108 -0.8108 -0.4813 -0.4813 0.8943 0.8943 1.1438 1.1438 1.3460 1.3460 1.7182 1.7182 1.9002 1.9002 2.0483 2.0483 6.4798 6.4798 7.0388 7.0388 7.1273 7.1273 7.2221 7.2221 k = 0.1630 0.1630 0.1630 ( 5521 PWs) bands (ev): -23.8384 -23.8384 -9.5353 -9.5353 -8.7878 -8.7878 -8.7816 -8.7816 -8.4917 -8.4917 -7.6210 -7.6210 -7.6168 -7.6168 -4.3331 -4.3331 -0.8977 -0.8977 -0.7564 -0.7564 -0.4106 -0.4106 0.8763 0.8763 1.1122 1.1122 1.3272 1.3272 1.7087 1.7087 1.9042 1.9042 2.0546 2.0546 6.5485 6.5485 6.9294 6.9294 7.0125 7.0125 7.1351 7.1351 k = 0.1739 0.1739 0.1739 ( 5515 PWs) bands (ev): -23.8383 -23.8383 -9.5180 -9.5180 -8.7960 -8.7960 -8.7895 -8.7895 -8.4910 -8.4910 -7.6209 -7.6209 -7.6162 -7.6162 -4.3990 -4.3990 -0.8480 -0.8480 -0.7000 -0.7000 -0.3387 -0.3387 0.8587 0.8587 1.0802 1.0802 1.3050 1.3050 1.7031 1.7031 1.9108 1.9108 2.0619 2.0619 6.6103 6.6103 6.8172 6.8172 6.8945 6.8945 7.0499 7.0499 k = 0.1848 0.1848 0.1848 ( 5521 PWs) bands (ev): -23.8383 -23.8383 -9.4998 -9.4998 -8.8043 -8.8043 -8.7976 -8.7976 -8.4904 -8.4904 -7.6209 -7.6209 -7.6157 -7.6157 -4.4655 -4.4655 -0.7961 -0.7961 -0.6417 -0.6417 -0.2663 -0.2663 0.8421 0.8421 1.0481 1.0481 1.2801 1.2801 1.7013 1.7013 1.9198 1.9198 2.0702 2.0702 6.6485 6.6485 6.7093 6.7093 6.7738 6.7738 6.9762 6.9762 k = 0.1957 0.1957 0.1957 ( 5521 PWs) bands (ev): -23.8383 -23.8383 -9.4808 -9.4808 -8.8127 -8.8127 -8.8059 -8.8059 -8.4899 -8.4899 -7.6208 -7.6208 -7.6153 -7.6153 -4.5325 -4.5325 -0.7421 -0.7421 -0.5815 -0.5815 -0.1943 -0.1943 0.8271 0.8271 1.0162 1.0162 1.2532 1.2532 1.7034 1.7034 1.9309 1.9309 2.0794 2.0794 6.5735 6.5735 6.6511 6.6511 6.6725 6.6725 6.9368 6.9368 k = 0.2065 0.2065 0.2065 ( 5515 PWs) bands (ev): -23.8383 -23.8383 -9.4609 -9.4609 -8.8212 -8.8212 -8.8143 -8.8143 -8.4896 -8.4896 -7.6209 -7.6209 -7.6150 -7.6150 -4.5996 -4.5996 -0.6862 -0.6862 -0.5197 -0.5197 -0.1235 -0.1235 0.8144 0.8144 0.9851 0.9851 1.2254 1.2254 1.7091 1.7091 1.9440 1.9440 2.0897 2.0897 6.4553 6.4553 6.5267 6.5267 6.6204 6.6204 6.9478 6.9478 k = 0.2174 0.2174 0.2174 ( 5524 PWs) bands (ev): -23.8383 -23.8383 -9.4402 -9.4402 -8.8296 -8.8296 -8.8227 -8.8227 -8.4894 -8.4894 -7.6210 -7.6210 -7.6147 -7.6147 -4.6667 -4.6667 -0.6289 -0.6289 -0.4567 -0.4567 -0.0549 -0.0549 0.8046 0.8046 0.9550 0.9550 1.1978 1.1978 1.7180 1.7180 1.9589 1.9589 2.1008 2.1008 6.3333 6.3333 6.4008 6.4008 6.5350 6.5350 6.9869 6.9869 k = 0.2283 0.2283 0.2283 ( 5518 PWs) bands (ev): -23.8383 -23.8383 -9.4188 -9.4188 -8.8381 -8.8381 -8.8312 -8.8312 -8.4893 -8.4893 -7.6212 -7.6212 -7.6146 -7.6146 -4.7336 -4.7336 -0.5705 -0.5705 -0.3928 -0.3928 0.0105 0.0105 0.7980 0.7980 0.9264 0.9264 1.1718 1.1718 1.7299 1.7299 1.9754 1.9754 2.1128 2.1128 6.2096 6.2096 6.2740 6.2740 6.4351 6.4351 7.0325 7.0325 k = 0.2391 0.2391 0.2391 ( 5506 PWs) bands (ev): -23.8383 -23.8383 -9.3968 -9.3968 -8.8465 -8.8465 -8.8397 -8.8397 -8.4893 -8.4893 -7.6214 -7.6214 -7.6145 -7.6145 -4.7999 -4.7999 -0.5113 -0.5113 -0.3287 -0.3287 0.0719 0.0719 0.7950 0.7950 0.8999 0.8999 1.1490 1.1490 1.7447 1.7447 1.9933 1.9933 2.1257 2.1257 6.0845 6.0845 6.1464 6.1464 6.3284 6.3284 7.0750 7.0750 k = 0.2500 0.2500 0.2500 ( 5527 PWs) bands (ev): -23.8383 -23.8383 -9.3742 -9.3742 -8.8548 -8.8548 -8.8481 -8.8481 -8.4895 -8.4895 -7.6218 -7.6218 -7.6146 -7.6146 -4.8657 -4.8657 -0.4519 -0.4519 -0.2653 -0.2653 0.1289 0.1289 0.7948 0.7948 0.8758 0.8758 1.1313 1.1313 1.7624 1.7624 2.0125 2.0125 2.1393 2.1393 5.9586 5.9586 6.0183 6.0183 6.2178 6.2178 7.1098 7.1098 k = 0.2609 0.2609 0.2609 ( 5518 PWs) bands (ev): -23.8383 -23.8383 -9.3511 -9.3511 -8.8629 -8.8629 -8.8564 -8.8564 -8.4898 -8.4898 -7.6221 -7.6221 -7.6148 -7.6148 -4.9305 -4.9305 -0.3928 -0.3928 -0.2036 -0.2036 0.1815 0.1815 0.7961 0.7961 0.8548 0.8548 1.1213 1.1213 1.7830 1.7830 2.0327 2.0327 2.1536 2.1536 5.8320 5.8320 5.8899 5.8899 6.1048 6.1048 7.1343 7.1343 k = 0.2717 0.2717 0.2717 ( 5527 PWs) bands (ev): -23.8383 -23.8383 -9.3276 -9.3276 -8.8710 -8.8710 -8.8647 -8.8647 -8.4902 -8.4902 -7.6226 -7.6226 -7.6152 -7.6152 -4.9944 -4.9944 -0.3347 -0.3347 -0.1454 -0.1454 0.2308 0.2308 0.7965 0.7965 0.8376 0.8376 1.1215 1.1215 1.8066 1.8066 2.0540 2.0540 2.1685 2.1685 5.7050 5.7050 5.7616 5.7616 5.9901 5.9901 7.1464 7.1464 k = 0.2826 0.2826 0.2826 ( 5539 PWs) bands (ev): -23.8383 -23.8383 -9.3037 -9.3037 -8.8788 -8.8788 -8.8727 -8.8727 -8.4908 -8.4908 -7.6231 -7.6231 -7.6156 -7.6156 -5.0570 -5.0570 -0.2785 -0.2785 -0.0925 -0.0925 0.2788 0.2788 0.7938 0.7938 0.8248 0.8248 1.1340 1.1340 1.8336 1.8336 2.0760 2.0760 2.1841 2.1841 5.5779 5.5779 5.6335 5.6335 5.8740 5.8740 7.1455 7.1455 k = 0.2935 0.2935 0.2935 ( 5542 PWs) bands (ev): -23.8382 -23.8382 -9.2796 -9.2796 -8.8864 -8.8864 -8.8806 -8.8806 -8.4915 -8.4915 -7.6236 -7.6236 -7.6162 -7.6162 -5.1183 -5.1183 -0.2249 -0.2249 -0.0470 -0.0470 0.3280 0.3280 0.7867 0.7867 0.8174 0.8174 1.1587 1.1587 1.8642 1.8642 2.0987 2.0987 2.2002 2.2002 5.4509 5.4509 5.5059 5.5059 5.7571 5.7571 7.1318 7.1318 k = 0.3043 0.3043 0.3043 ( 5551 PWs) bands (ev): -23.8382 -23.8382 -9.2554 -9.2554 -8.8938 -8.8938 -8.8882 -8.8882 -8.4922 -8.4922 -7.6242 -7.6242 -7.6169 -7.6169 -5.1780 -5.1780 -0.1750 -0.1750 -0.0102 -0.0102 0.3806 0.3806 0.7759 0.7759 0.8161 0.8161 1.1937 1.1937 1.8991 1.8991 2.1220 2.1220 2.2167 2.2167 5.3241 5.3241 5.3789 5.3789 5.6394 5.6394 7.1064 7.1064 k = 0.3152 0.3152 0.3152 ( 5551 PWs) bands (ev): -23.8382 -23.8382 -9.2312 -9.2312 -8.9009 -8.9009 -8.8956 -8.8956 -8.4931 -8.4931 -7.6248 -7.6248 -7.6177 -7.6177 -5.2360 -5.2360 -0.1298 -0.1298 0.0172 0.0172 0.4375 0.4375 0.7631 0.7631 0.8217 0.8217 1.2361 1.2361 1.9386 1.9386 2.1458 2.1458 2.2337 2.2337 5.1979 5.1979 5.2530 5.2530 5.5211 5.5211 7.0711 7.0711 k = 0.3261 0.3261 0.3261 ( 5545 PWs) bands (ev): -23.8382 -23.8382 -9.2071 -9.2071 -8.9077 -8.9077 -8.9027 -8.9027 -8.4941 -8.4941 -7.6254 -7.6254 -7.6185 -7.6185 -5.2921 -5.2921 -0.0899 -0.0899 0.0362 0.0362 0.4977 0.4977 0.7506 0.7506 0.8349 0.8349 1.2826 1.2826 1.9835 1.9835 2.1699 2.1699 2.2511 2.2511 5.0725 5.0725 5.1283 5.1283 5.4025 5.4025 7.0280 7.0280 k = 0.3370 0.3370 0.3370 ( 5538 PWs) bands (ev): -23.8382 -23.8382 -9.1833 -9.1833 -8.9142 -8.9142 -8.9095 -8.9095 -8.4951 -8.4951 -7.6261 -7.6261 -7.6195 -7.6195 -5.3461 -5.3461 -0.0561 -0.0561 0.0483 0.0483 0.5569 0.5569 0.7429 0.7429 0.8559 0.8559 1.3306 1.3306 2.0342 2.0342 2.1944 2.1944 2.2687 2.2687 4.9482 4.9482 5.0052 5.0052 5.2836 5.2836 6.9795 6.9795 k = 0.3478 0.3478 0.3478 ( 5544 PWs) bands (ev): -23.8382 -23.8382 -9.1598 -9.1598 -8.9203 -8.9203 -8.9160 -8.9160 -8.4963 -8.4963 -7.6268 -7.6268 -7.6206 -7.6206 -5.3977 -5.3977 -0.0285 -0.0285 0.0550 0.0550 0.6049 0.6049 0.7500 0.7500 0.8848 0.8848 1.3779 1.3779 2.0911 2.0911 2.2193 2.2193 2.2866 2.2866 4.8252 4.8252 4.8839 4.8839 5.1647 5.1647 6.9273 6.9273 k = 0.3587 0.3587 0.3587 ( 5541 PWs) bands (ev): -23.8382 -23.8382 -9.1369 -9.1369 -8.9261 -8.9261 -8.9221 -8.9221 -8.4975 -8.4975 -7.6274 -7.6274 -7.6217 -7.6217 -5.4470 -5.4470 -0.0070 -0.0070 0.0579 0.0579 0.6270 0.6270 0.7855 0.7855 0.9209 0.9209 1.4229 1.4229 2.1538 2.1538 2.2450 2.2450 2.3048 2.3048 4.7039 4.7039 4.7649 4.7649 5.0457 5.0457 6.8734 6.8734 k = 0.3696 0.3696 0.3696 ( 5547 PWs) bands (ev): -23.8382 -23.8382 -9.1147 -9.1147 -8.9316 -8.9316 -8.9279 -8.9279 -8.4987 -8.4987 -7.6281 -7.6281 -7.6229 -7.6229 -5.4935 -5.4935 0.0089 0.0089 0.0580 0.0580 0.6273 0.6273 0.8450 0.8450 0.9633 0.9633 1.4648 1.4648 2.2203 2.2203 2.2734 2.2734 2.3231 2.3231 4.5847 4.5847 4.6487 4.6487 4.9269 4.9269 6.8192 6.8192 k = 0.3804 0.3804 0.3804 ( 5544 PWs) bands (ev): -23.8382 -23.8382 -9.0933 -9.0933 -8.9367 -8.9367 -8.9332 -8.9332 -8.5000 -8.5000 -7.6287 -7.6287 -7.6241 -7.6241 -5.5373 -5.5373 0.0200 0.0200 0.0563 0.0563 0.6188 0.6188 0.9142 0.9142 1.0107 1.0107 1.5029 1.5029 2.2764 2.2764 2.3185 2.3185 2.3415 2.3415 4.4681 4.4681 4.5356 4.5356 4.8083 4.8083 6.7660 6.7660 k = 0.3913 0.3913 0.3913 ( 5550 PWs) bands (ev): -23.8382 -23.8382 -9.0730 -9.0730 -8.9413 -8.9413 -8.9382 -8.9382 -8.5013 -8.5013 -7.6294 -7.6294 -7.6253 -7.6253 -5.5780 -5.5780 0.0272 0.0272 0.0534 0.0534 0.6076 0.6076 0.9861 0.9861 1.0616 1.0616 1.5373 1.5373 2.3089 2.3089 2.3600 2.3600 2.3928 2.3928 4.3546 4.3546 4.4264 4.4264 4.6903 4.6903 6.7147 6.7147 k = 0.4022 0.4022 0.4022 ( 5562 PWs) bands (ev): -23.8382 -23.8382 -9.0539 -9.0539 -8.9456 -8.9456 -8.9427 -8.9427 -8.5026 -8.5026 -7.6300 -7.6300 -7.6265 -7.6265 -5.6154 -5.6154 0.0313 0.0313 0.0498 0.0498 0.5961 0.5961 1.0576 1.0576 1.1145 1.1145 1.5681 1.5681 2.3351 2.3351 2.3785 2.3785 2.4781 2.4781 4.2448 4.2448 4.3217 4.3217 4.5729 4.5729 6.6662 6.6662 k = 0.4130 0.4130 0.4130 ( 5547 PWs) bands (ev): -23.8382 -23.8382 -9.0362 -9.0362 -8.9494 -8.9494 -8.9468 -8.9468 -8.5038 -8.5038 -7.6305 -7.6305 -7.6276 -7.6276 -5.6496 -5.6496 0.0332 0.0332 0.0460 0.0460 0.5852 0.5852 1.1265 1.1265 1.1677 1.1677 1.5954 1.5954 2.3601 2.3601 2.3969 2.3969 2.5688 2.5688 4.1394 4.1394 4.2224 4.2224 4.4566 4.4566 6.6213 6.6213 k = 0.4239 0.4239 0.4239 ( 5550 PWs) bands (ev): -23.8382 -23.8382 -9.0200 -9.0200 -8.9529 -8.9529 -8.9504 -8.9504 -8.5050 -8.5050 -7.6310 -7.6310 -7.6287 -7.6287 -5.6801 -5.6801 0.0335 0.0335 0.0421 0.0421 0.5751 0.5751 1.1913 1.1913 1.2196 1.2196 1.6197 1.6197 2.3843 2.3843 2.4150 2.4150 2.6632 2.6632 4.0395 4.0395 4.1294 4.1294 4.3418 4.3418 6.5805 6.5805 k = 0.4348 0.4348 0.4348 ( 5532 PWs) bands (ev): -23.8382 -23.8382 -9.0055 -9.0055 -8.9558 -8.9558 -8.9536 -8.9536 -8.5062 -8.5062 -7.6315 -7.6315 -7.6297 -7.6297 -5.7069 -5.7069 0.0328 0.0328 0.0384 0.0384 0.5663 0.5663 1.2504 1.2504 1.2686 1.2686 1.6412 1.6412 2.4079 2.4079 2.4326 2.4326 2.7600 2.7600 3.9459 3.9459 4.0440 4.0440 4.2292 4.2292 6.5442 6.5442 k = 0.4457 0.4457 0.4457 ( 5529 PWs) bands (ev): -23.8381 -23.8381 -8.9930 -8.9930 -8.9583 -8.9583 -8.9562 -8.9562 -8.5072 -8.5072 -7.6319 -7.6319 -7.6306 -7.6306 -5.7299 -5.7299 0.0316 0.0316 0.0350 0.0350 0.5587 0.5587 1.3026 1.3026 1.3133 1.3133 1.6601 1.6601 2.4305 2.4305 2.4493 2.4493 2.8581 2.8581 3.8597 3.8597 3.9676 3.9676 4.1200 4.1200 6.5130 6.5130 k = 0.4565 0.4565 0.4565 ( 5535 PWs) bands (ev): -23.8381 -23.8381 -8.9825 -8.9825 -8.9604 -8.9604 -8.9585 -8.9585 -8.5081 -8.5081 -7.6322 -7.6322 -7.6314 -7.6314 -5.7489 -5.7489 0.0301 0.0301 0.0321 0.0321 0.5525 0.5525 1.3466 1.3466 1.3522 1.3522 1.6763 1.6763 2.4514 2.4514 2.4646 2.4646 2.9559 2.9559 3.7818 3.7818 3.9016 3.9016 4.0164 4.0164 6.4870 6.4870 k = 0.4674 0.4674 0.4674 ( 5544 PWs) bands (ev): -23.8382 -23.8382 -8.9743 -8.9743 -8.9620 -8.9620 -8.9602 -8.9602 -8.5088 -8.5088 -7.6325 -7.6325 -7.6320 -7.6320 -5.7638 -5.7638 0.0287 0.0287 0.0297 0.0297 0.5476 0.5476 1.3815 1.3815 1.3840 1.3840 1.6896 1.6896 2.4697 2.4697 2.4778 2.4778 3.0509 3.0509 3.7127 3.7127 3.8479 3.8479 3.9224 3.9224 6.4665 6.4665 k = 0.4783 0.4783 0.4783 ( 5544 PWs) bands (ev): -23.8381 -23.8381 -8.9684 -8.9684 -8.9630 -8.9630 -8.9614 -8.9614 -8.5094 -8.5094 -7.6327 -7.6327 -7.6324 -7.6324 -5.7745 -5.7745 0.0276 0.0276 0.0280 0.0280 0.5441 0.5441 1.4067 1.4067 1.4075 1.4075 1.6997 1.6997 2.4842 2.4842 2.4880 2.4880 3.1381 3.1381 3.6524 3.6524 3.8079 3.8079 3.8447 3.8447 6.4518 6.4518 k = 0.4891 0.4891 0.4891 ( 5520 PWs) bands (ev): -23.8381 -23.8381 -8.9654 -8.9654 -8.9630 -8.9630 -8.9622 -8.9622 -8.5097 -8.5097 -7.6328 -7.6328 -7.6327 -7.6327 -5.7809 -5.7809 0.0268 0.0268 0.0269 0.0269 0.5420 0.5420 1.4218 1.4218 1.4220 1.4220 1.7060 1.7060 2.4936 2.4936 2.4946 2.4946 3.2065 3.2065 3.6043 3.6043 3.7833 3.7833 3.7930 3.7930 6.4429 6.4429 k = 0.5000 0.5000 0.5000 ( 5520 PWs) bands (ev): -23.8381 -23.8381 -8.9650 -8.9650 -8.9624 -8.9624 -8.9624 -8.9624 -8.5098 -8.5098 -7.6328 -7.6328 -7.6328 -7.6328 -5.7831 -5.7831 0.0266 0.0266 0.0266 0.0266 0.5413 0.5413 1.4269 1.4269 1.4269 1.4269 1.7081 1.7081 2.4968 2.4968 2.4968 2.4968 3.2346 3.2346 3.5836 3.5836 3.7750 3.7750 3.7750 3.7750 6.4399 6.4399 k = 0.5000 0.5000 0.5000 ( 5520 PWs) bands (ev): -23.8381 -23.8381 -8.9650 -8.9650 -8.9624 -8.9624 -8.9624 -8.9624 -8.5098 -8.5098 -7.6328 -7.6328 -7.6328 -7.6328 -5.7831 -5.7831 0.0266 0.0266 0.0266 0.0266 0.5413 0.5413 1.4269 1.4269 1.4269 1.4269 1.7081 1.7081 2.4968 2.4968 2.4968 2.4968 3.2346 3.2346 3.5836 3.5836 3.7750 3.7750 3.7750 3.7750 6.4399 6.4399 k = 0.4868 0.5000 0.4868 ( 5520 PWs) bands (ev): -23.8381 -23.8381 -8.9653 -8.9653 -8.9630 -8.9630 -8.9622 -8.9622 -8.5097 -8.5097 -7.6328 -7.6328 -7.6327 -7.6327 -5.7810 -5.7810 0.0268 0.0268 0.0270 0.0270 0.5420 0.5420 1.4197 1.4197 1.4244 1.4244 1.7060 1.7060 2.4936 2.4936 2.4946 2.4946 3.2074 3.2074 3.6034 3.6034 3.7814 3.7814 3.7946 3.7946 6.4428 6.4428 k = 0.4737 0.5000 0.4737 ( 5536 PWs) bands (ev): -23.8381 -23.8381 -8.9677 -8.9677 -8.9637 -8.9637 -8.9613 -8.9613 -8.5094 -8.5094 -7.6326 -7.6326 -7.6325 -7.6325 -5.7747 -5.7747 0.0273 0.0273 0.0282 0.0282 0.5441 0.5441 1.3982 1.3982 1.4168 1.4168 1.6999 1.6999 2.4844 2.4844 2.4882 2.4882 3.1423 3.1423 3.6450 3.6450 3.8026 3.8026 3.8516 3.8516 6.4515 6.4515 k = 0.4605 0.5000 0.4605 ( 5544 PWs) bands (ev): -23.8382 -23.8382 -8.9726 -8.9726 -8.9642 -8.9642 -8.9595 -8.9595 -8.5088 -8.5088 -7.6324 -7.6324 -7.6320 -7.6320 -5.7642 -5.7642 0.0281 0.0281 0.0302 0.0302 0.5475 0.5475 1.3634 1.3634 1.4040 1.4040 1.6903 1.6903 2.4701 2.4701 2.4777 2.4777 3.0623 3.0623 3.6863 3.6863 3.8437 3.8437 3.9384 3.9384 6.4659 6.4659 k = 0.4474 0.5000 0.4474 ( 5554 PWs) bands (ev): -23.8382 -23.8382 -8.9795 -8.9795 -8.9648 -8.9648 -8.9568 -8.9568 -8.5081 -8.5081 -7.6322 -7.6322 -7.6314 -7.6314 -5.7497 -5.7497 0.0291 0.0291 0.0327 0.0327 0.5523 0.5523 1.3164 1.3164 1.3855 1.3855 1.6778 1.6778 2.4519 2.4519 2.4635 2.4635 2.9788 2.9788 3.7202 3.7202 3.9077 3.9077 4.0445 4.0445 6.4860 6.4860 k = 0.4342 0.5000 0.4342 ( 5546 PWs) bands (ev): -23.8382 -23.8382 -8.9883 -8.9883 -8.9656 -8.9656 -8.9533 -8.9533 -8.5072 -8.5072 -7.6318 -7.6318 -7.6307 -7.6307 -5.7312 -5.7312 0.0304 0.0304 0.0356 0.0356 0.5584 0.5584 1.2590 1.2590 1.3611 1.3611 1.6632 1.6632 2.4306 2.4306 2.4461 2.4461 2.8973 2.8973 3.7488 3.7488 3.9919 3.9919 4.1621 4.1621 6.5115 6.5115 k = 0.4211 0.5000 0.4211 ( 5538 PWs) bands (ev): -23.8382 -23.8382 -8.9989 -8.9989 -8.9665 -8.9665 -8.9491 -8.9491 -8.5062 -8.5062 -7.6314 -7.6314 -7.6298 -7.6298 -5.7089 -5.7089 0.0316 0.0316 0.0387 0.0387 0.5660 0.5660 1.1933 1.1933 1.3306 1.3306 1.6470 1.6470 2.4067 2.4067 2.4260 2.4260 2.8204 2.8204 3.7756 3.7756 4.0914 4.0914 4.2869 4.2869 6.5424 6.5424 k = 0.4079 0.5000 0.4079 ( 5550 PWs) bands (ev): -23.8382 -23.8382 -9.0110 -9.0110 -8.9675 -8.9675 -8.9441 -8.9441 -8.5051 -8.5051 -7.6310 -7.6310 -7.6288 -7.6288 -5.6828 -5.6828 0.0325 0.0325 0.0417 0.0417 0.5748 0.5748 1.1213 1.1213 1.2939 1.2939 1.6297 1.6297 2.3805 2.3805 2.4039 2.4039 2.7495 2.7495 3.8024 3.8024 4.2026 4.2026 4.4167 4.4167 6.5783 6.5783 k = 0.3947 0.5000 0.3947 ( 5558 PWs) bands (ev): -23.8382 -23.8382 -9.0246 -9.0246 -8.9686 -8.9686 -8.9384 -8.9384 -8.5038 -8.5038 -7.6304 -7.6304 -7.6278 -7.6278 -5.6532 -5.6532 0.0325 0.0325 0.0446 0.0446 0.5848 0.5848 1.0451 1.0451 1.2515 1.2515 1.6117 1.6117 2.3522 2.3522 2.3802 2.3802 2.6855 2.6855 3.8299 3.8299 4.3229 4.3229 4.5498 4.5498 6.6191 6.6191 k = 0.3816 0.5000 0.3816 ( 5562 PWs) bands (ev): -23.8382 -23.8382 -9.0395 -9.0395 -8.9698 -8.9698 -8.9320 -8.9320 -8.5026 -8.5026 -7.6299 -7.6299 -7.6266 -7.6266 -5.6202 -5.6202 0.0307 0.0307 0.0473 0.0473 0.5957 0.5957 0.9668 0.9668 1.2044 1.2044 1.5932 1.5932 2.3221 2.3221 2.3552 2.3552 2.6284 2.6284 3.8584 3.8584 4.4504 4.4504 4.6856 4.6856 6.6645 6.6645 k = 0.3684 0.5000 0.3684 ( 5566 PWs) bands (ev): -23.8382 -23.8382 -9.0555 -9.0555 -8.9711 -8.9711 -8.9251 -8.9251 -8.5012 -8.5012 -7.6293 -7.6293 -7.6254 -7.6254 -5.5841 -5.5841 0.0257 0.0257 0.0500 0.0500 0.6070 0.6070 0.8881 0.8881 1.1541 1.1541 1.5743 1.5743 2.2906 2.2906 2.3291 2.3291 2.5781 2.5781 3.8877 3.8877 4.5837 4.5837 4.8233 4.8233 6.7141 6.7141 k = 0.3553 0.5000 0.3553 ( 5558 PWs) bands (ev): -23.8382 -23.8382 -9.0724 -9.0724 -8.9723 -8.9723 -8.9175 -8.9175 -8.4999 -8.4999 -7.6286 -7.6286 -7.6242 -7.6242 -5.5450 -5.5450 0.0163 0.0163 0.0527 0.0527 0.6182 0.6182 0.8105 0.8105 1.1030 1.1030 1.5551 1.5551 2.2583 2.2583 2.3019 2.3019 2.5338 2.5338 3.9175 3.9175 4.7216 4.7216 4.9625 4.9625 6.7676 6.7676 k = 0.3421 0.5000 0.3421 ( 5550 PWs) bands (ev): -23.8382 -23.8382 -9.0902 -9.0902 -8.9735 -8.9735 -8.9094 -8.9094 -8.4986 -8.4986 -7.6280 -7.6280 -7.6230 -7.6230 -5.5031 -5.5031 0.0010 0.0010 0.0553 0.0553 0.6282 0.6282 0.7354 0.7354 1.0541 1.0541 1.5355 1.5355 2.2257 2.2257 2.2741 2.2741 2.4947 2.4947 3.9478 3.9478 4.8633 4.8633 5.1027 5.1027 6.8247 6.8247 k = 0.3289 0.5000 0.3289 ( 5566 PWs) bands (ev): -23.8382 -23.8382 -9.1086 -9.1086 -8.9747 -8.9747 -8.9008 -8.9008 -8.4974 -8.4974 -7.6273 -7.6273 -7.6218 -7.6218 -5.4587 -5.4587 -0.0216 -0.0216 0.0573 0.0573 0.6353 0.6353 0.6639 0.6639 1.0115 1.0115 1.5156 1.5156 2.1932 2.1932 2.2457 2.2457 2.4599 2.4599 3.9781 3.9781 5.0080 5.0080 5.2436 5.2436 6.8849 6.8849 k = 0.3158 0.5000 0.3158 ( 5556 PWs) bands (ev): -23.8382 -23.8382 -9.1274 -9.1274 -8.9759 -8.9759 -8.8917 -8.8917 -8.4962 -8.4962 -7.6266 -7.6266 -7.6206 -7.6206 -5.4121 -5.4121 -0.0524 -0.0524 0.0583 0.0583 0.5938 0.5938 0.6405 0.6405 0.9792 0.9792 1.4953 1.4953 2.1610 2.1610 2.2172 2.2172 2.4286 2.4286 4.0083 4.0083 5.1551 5.1551 5.3849 5.3849 6.9477 6.9477 k = 0.3026 0.5000 0.3026 ( 5556 PWs) bands (ev): -23.8382 -23.8382 -9.1466 -9.1466 -8.9769 -8.9769 -8.8823 -8.8823 -8.4951 -8.4951 -7.6259 -7.6259 -7.6194 -7.6194 -5.3634 -5.3634 -0.0919 -0.0919 0.0572 0.0572 0.5282 0.5282 0.6402 0.6402 0.9605 0.9605 1.4748 1.4748 2.1294 2.1294 2.1888 2.1888 2.4000 2.4000 4.0380 4.0380 5.3040 5.3040 5.5263 5.5263 7.0127 7.0127 k = 0.2895 0.5000 0.2895 ( 5554 PWs) bands (ev): -23.8382 -23.8382 -9.1659 -9.1659 -8.9779 -8.9779 -8.8725 -8.8725 -8.4940 -8.4940 -7.6253 -7.6253 -7.6184 -7.6184 -5.3130 -5.3130 -0.1397 -0.1397 0.0525 0.0525 0.4657 0.4657 0.6376 0.6376 0.9559 0.9559 1.4541 1.4541 2.0982 2.0982 2.1609 2.1609 2.3736 2.3736 4.0672 4.0672 5.4543 5.4543 5.6675 5.6675 7.0794 7.0794 k = 0.2763 0.5000 0.2763 ( 5558 PWs) bands (ev): -23.8382 -23.8382 -9.1853 -9.1853 -8.9788 -8.9788 -8.8624 -8.8624 -8.4931 -8.4931 -7.6246 -7.6246 -7.6174 -7.6174 -5.2610 -5.2610 -0.1946 -0.1946 0.0417 0.0417 0.4081 0.4081 0.6349 0.6349 0.9637 0.9637 1.4333 1.4333 2.0675 2.0675 2.1334 2.1334 2.3489 2.3489 4.0956 4.0956 5.6053 5.6053 5.8083 5.8083 7.1470 7.1470 k = 0.2632 0.5000 0.2632 ( 5542 PWs) bands (ev): -23.8382 -23.8382 -9.2046 -9.2046 -8.9795 -8.9795 -8.8522 -8.8522 -8.4923 -8.4923 -7.6240 -7.6240 -7.6164 -7.6164 -5.2077 -5.2077 -0.2550 -0.2550 0.0212 0.0212 0.3588 0.3588 0.6342 0.6342 0.9809 0.9809 1.4126 1.4126 2.0372 2.0372 2.1068 2.1068 2.3258 2.3258 4.1229 4.1229 5.7568 5.7568 5.9483 5.9483 7.2149 7.2149 k = 0.2500 0.5000 0.2500 ( 5528 PWs) bands (ev): -23.8382 -23.8382 -9.2236 -9.2236 -8.9801 -8.9801 -8.8418 -8.8418 -8.4916 -8.4916 -7.6234 -7.6234 -7.6156 -7.6156 -5.1535 -5.1535 -0.3192 -0.3192 -0.0122 -0.0122 0.3216 0.3216 0.6366 0.6366 1.0048 1.0048 1.3923 1.3923 2.0073 2.0073 2.0809 2.0809 2.3040 2.3040 4.1491 4.1491 5.9082 5.9082 6.0872 6.0872 7.2822 7.2822 k = 0.2368 0.5000 0.2368 ( 5530 PWs) bands (ev): -23.8382 -23.8382 -9.2424 -9.2424 -8.9806 -8.9806 -8.8313 -8.8313 -8.4910 -8.4910 -7.6229 -7.6229 -7.6148 -7.6148 -5.0985 -5.0985 -0.3856 -0.3856 -0.0597 -0.0597 0.2984 0.2984 0.6423 0.6423 1.0333 1.0333 1.3726 1.3726 1.9777 1.9777 2.0558 2.0558 2.2834 2.2834 4.1740 4.1740 6.0592 6.0592 6.2247 6.2247 7.3482 7.3482 k = 0.2237 0.5000 0.2237 ( 5540 PWs) bands (ev): -23.8383 -23.8383 -9.2606 -9.2606 -8.9810 -8.9810 -8.8208 -8.8208 -8.4905 -8.4905 -7.6224 -7.6224 -7.6142 -7.6142 -5.0432 -5.0432 -0.4531 -0.4531 -0.1189 -0.1189 0.2875 0.2875 0.6509 0.6509 1.0646 1.0646 1.3541 1.3541 1.9485 1.9485 2.0315 2.0315 2.2641 2.2641 4.1975 4.1975 6.2091 6.2091 6.3605 6.3605 7.4117 7.4117 k = 0.2105 0.5000 0.2105 ( 5544 PWs) bands (ev): -23.8383 -23.8383 -9.2783 -9.2783 -8.9812 -8.9812 -8.8105 -8.8105 -8.4902 -8.4902 -7.6219 -7.6219 -7.6136 -7.6136 -4.9877 -4.9877 -0.5204 -0.5204 -0.1856 -0.1856 0.2858 0.2858 0.6618 0.6618 1.0971 1.0971 1.3374 1.3374 1.9195 1.9195 2.0081 2.0081 2.2461 2.2461 4.2195 4.2195 6.3575 6.3575 6.4941 6.4941 7.4716 7.4716 k = 0.1974 0.5000 0.1974 ( 5528 PWs) bands (ev): -23.8383 -23.8383 -9.2954 -9.2954 -8.9813 -8.9813 -8.8002 -8.8002 -8.4899 -8.4899 -7.6216 -7.6216 -7.6130 -7.6130 -4.9325 -4.9325 -0.5867 -0.5867 -0.2565 -0.2565 0.2905 0.2905 0.6743 0.6743 1.1293 1.1293 1.3235 1.3235 1.8908 1.8908 1.9856 1.9856 2.2293 2.2293 4.2399 4.2399 6.5037 6.5037 6.6251 6.6251 7.5270 7.5270 k = 0.1842 0.5000 0.1842 ( 5532 PWs) bands (ev): -23.8383 -23.8383 -9.3117 -9.3117 -8.9813 -8.9813 -8.7902 -8.7902 -8.4898 -8.4898 -7.6213 -7.6213 -7.6125 -7.6125 -4.8778 -4.8778 -0.6514 -0.6514 -0.3288 -0.3288 0.2996 0.2996 0.6877 0.6877 1.1590 1.1590 1.3142 1.3142 1.8621 1.8621 1.9643 1.9643 2.2137 2.2137 4.2587 4.2587 6.6472 6.6472 6.7532 6.7532 7.5766 7.5766 k = 0.1711 0.5000 0.1711 ( 5520 PWs) bands (ev): -23.8383 -23.8383 -9.3273 -9.3273 -8.9811 -8.9811 -8.7805 -8.7805 -8.4897 -8.4897 -7.6211 -7.6211 -7.6121 -7.6121 -4.8242 -4.8242 -0.7140 -0.7140 -0.4007 -0.4007 0.3117 0.3117 0.7012 0.7012 1.1831 1.1831 1.3122 1.3122 1.8335 1.8335 1.9444 1.9444 2.1994 2.1994 4.2758 4.2758 6.7870 6.7870 6.8778 6.8778 7.6197 7.6197 k = 0.1579 0.5000 0.1579 ( 5520 PWs) bands (ev): -23.8383 -23.8383 -9.3419 -9.3419 -8.9809 -8.9809 -8.7711 -8.7711 -8.4898 -8.4898 -7.6209 -7.6209 -7.6117 -7.6117 -4.7718 -4.7718 -0.7740 -0.7740 -0.4708 -0.4708 0.3262 0.3262 0.7142 0.7142 1.1987 1.1987 1.3203 1.3203 1.8047 1.8047 1.9263 1.9263 2.1863 2.1863 4.2912 4.2912 6.9221 6.9221 6.9987 6.9987 7.6557 7.6557 k = 0.1447 0.5000 0.1447 ( 5536 PWs) bands (ev): -23.8383 -23.8383 -9.3556 -9.3556 -8.9806 -8.9806 -8.7622 -8.7622 -8.4899 -8.4899 -7.6209 -7.6209 -7.6114 -7.6114 -4.7212 -4.7212 -0.8310 -0.8310 -0.5380 -0.5380 0.3422 0.3422 0.7261 0.7261 1.2062 1.2062 1.3379 1.3379 1.7757 1.7757 1.9102 1.9102 2.1744 2.1744 4.3050 4.3050 7.0510 7.0510 7.1156 7.1156 7.6845 7.6845 k = 0.1316 0.5000 0.1316 ( 5540 PWs) bands (ev): -23.8383 -23.8383 -9.3683 -9.3683 -8.9803 -8.9803 -8.7538 -8.7538 -8.4900 -8.4900 -7.6209 -7.6209 -7.6111 -7.6111 -4.6727 -4.6727 -0.8849 -0.8849 -0.6016 -0.6016 0.3595 0.3595 0.7360 0.7360 1.2095 1.2095 1.3609 1.3609 1.7464 1.7464 1.8966 1.8966 2.1636 2.1636 4.3171 4.3171 7.1719 7.1719 7.2282 7.2282 7.7065 7.7065 k = 0.1184 0.5000 0.1184 ( 5534 PWs) bands (ev): -23.8383 -23.8383 -9.3800 -9.3800 -8.9798 -8.9798 -8.7460 -8.7460 -8.4903 -8.4903 -7.6209 -7.6209 -7.6108 -7.6108 -4.6268 -4.6268 -0.9352 -0.9352 -0.6607 -0.6607 0.3776 0.3776 0.7436 0.7436 1.2123 1.2123 1.3853 1.3853 1.7167 1.7167 1.8858 1.8858 2.1539 2.1539 4.3278 4.3278 7.2826 7.2826 7.3363 7.3363 7.7226 7.7226 k = 0.1053 0.5000 0.1053 ( 5538 PWs) bands (ev): -23.8383 -23.8383 -9.3905 -9.3905 -8.9794 -8.9794 -8.7388 -8.7388 -8.4905 -8.4905 -7.6211 -7.6211 -7.6105 -7.6105 -4.5841 -4.5841 -0.9816 -0.9816 -0.7148 -0.7148 0.3962 0.3962 0.7483 0.7483 1.2169 1.2169 1.4087 1.4087 1.6869 1.6869 1.8778 1.8778 2.1452 2.1452 4.3369 4.3369 7.3810 7.3810 7.4384 7.4384 7.7339 7.7339 k = 0.0921 0.5000 0.0921 ( 5532 PWs) bands (ev): -23.8383 -23.8383 -9.3999 -9.3999 -8.9790 -8.9790 -8.7323 -8.7323 -8.4908 -8.4908 -7.6212 -7.6212 -7.6102 -7.6102 -4.5448 -4.5448 -1.0239 -1.0239 -0.7633 -0.7633 0.4148 0.4148 0.7502 0.7502 1.2242 1.2242 1.4297 1.4297 1.6570 1.6570 1.8726 1.8726 2.1375 2.1375 4.3447 4.3447 7.4656 7.4656 7.5305 7.5305 7.7424 7.7424 k = 0.0789 0.5000 0.0789 ( 5524 PWs) bands (ev): -23.8383 -23.8383 -9.4081 -9.4081 -8.9786 -8.9786 -8.7266 -8.7266 -8.4910 -8.4910 -7.6214 -7.6214 -7.6100 -7.6100 -4.5096 -4.5096 -1.0617 -1.0617 -0.8059 -0.8059 0.4330 0.4330 0.7493 0.7493 1.2346 1.2346 1.4475 1.4475 1.6275 1.6275 1.8701 1.8701 2.1307 2.1307 4.3512 4.3512 7.5344 7.5344 7.6042 7.6042 7.7527 7.7527 k = 0.0658 0.5000 0.0658 ( 5522 PWs) bands (ev): -23.8383 -23.8383 -9.4151 -9.4151 -8.9782 -8.9782 -8.7216 -8.7216 -8.4912 -8.4912 -7.6215 -7.6215 -7.6098 -7.6098 -4.4789 -4.4789 -1.0946 -1.0946 -0.8424 -0.8424 0.4504 0.4504 0.7461 0.7461 1.2476 1.2476 1.4619 1.4619 1.5990 1.5990 1.8698 1.8698 2.1248 2.1248 4.3564 4.3564 7.5851 7.5851 7.6442 7.6442 7.7785 7.7785 k = 0.0526 0.5000 0.0526 ( 5514 PWs) bands (ev): -23.8383 -23.8383 -9.4209 -9.4209 -8.9778 -8.9778 -8.7175 -8.7175 -8.4915 -8.4915 -7.6217 -7.6217 -7.6097 -7.6097 -4.4531 -4.4531 -1.1223 -1.1223 -0.8723 -0.8723 0.4664 0.4664 0.7413 0.7413 1.2625 1.2625 1.4727 1.4727 1.5721 1.5721 1.8710 1.8710 2.1199 2.1199 4.3606 4.3606 7.6174 7.6174 7.6503 7.6503 7.8219 7.8219 k = 0.0395 0.5000 0.0395 ( 5502 PWs) bands (ev): -23.8383 -23.8383 -9.4254 -9.4254 -8.9775 -8.9775 -8.7143 -8.7143 -8.4916 -8.4916 -7.6218 -7.6218 -7.6095 -7.6095 -4.4325 -4.4325 -1.1443 -1.1443 -0.8957 -0.8957 0.4801 0.4801 0.7360 0.7360 1.2781 1.2781 1.4799 1.4799 1.5484 1.5484 1.8730 1.8730 2.1160 2.1160 4.3637 4.3637 7.6343 7.6343 7.6441 7.6441 7.8657 7.8657 k = 0.0263 0.5000 0.0263 ( 5510 PWs) bands (ev): -23.8383 -23.8383 -9.4286 -9.4286 -8.9773 -8.9773 -8.7120 -8.7120 -8.4918 -8.4918 -7.6219 -7.6219 -7.6094 -7.6094 -4.4176 -4.4176 -1.1603 -1.1603 -0.9125 -0.9125 0.4909 0.4909 0.7310 0.7310 1.2924 1.2924 1.4831 1.4831 1.5300 1.5300 1.8750 1.8750 2.1132 2.1132 4.3659 4.3659 7.6318 7.6318 7.6466 7.6466 7.9008 7.9008 k = 0.0132 0.5000 0.0132 ( 5510 PWs) bands (ev): -23.8383 -23.8383 -9.4305 -9.4305 -8.9772 -8.9772 -8.7106 -8.7106 -8.4919 -8.4919 -7.6220 -7.6220 -7.6094 -7.6094 -4.4085 -4.4085 -1.1700 -1.1700 -0.9226 -0.9226 0.4979 0.4979 0.7275 0.7275 1.3029 1.3029 1.4827 1.4827 1.5194 1.5194 1.8765 1.8765 2.1114 2.1114 4.3672 4.3672 7.6255 7.6255 7.6503 7.6503 7.9237 7.9237 k = 0.0000 0.5000-0.0000 ( 5478 PWs) bands (ev): -23.8383 -23.8383 -9.4312 -9.4312 -8.9771 -8.9771 -8.7101 -8.7101 -8.4919 -8.4919 -7.6220 -7.6220 -7.6093 -7.6093 -4.4055 -4.4055 -1.1732 -1.1732 -0.9259 -0.9259 0.5003 0.5003 0.7262 0.7262 1.3068 1.3068 1.4817 1.4817 1.5162 1.5162 1.8771 1.8771 2.1108 2.1108 4.3677 4.3677 7.6231 7.6231 7.6515 7.6515 7.9317 7.9317 k = 0.5000 0.5000-0.0000 ( 5472 PWs) bands (ev): -23.8382 -23.8382 -9.1051 -9.1051 -8.9957 -8.9957 -8.9837 -8.9837 -8.4799 -8.4799 -7.6170 -7.6170 -7.6112 -7.6112 -5.0741 -5.0741 -0.8874 -0.8874 -0.0062 -0.0062 0.7936 0.7936 0.9616 0.9616 1.0652 1.0652 1.2934 1.2934 1.5856 1.5856 2.1866 2.1866 2.7383 2.7383 4.0336 4.0336 4.2145 4.2145 7.7311 7.7311 7.8726 7.8726 k = 0.5000 0.5000 0.0185 ( 5488 PWs) bands (ev): -23.8382 -23.8382 -9.1047 -9.1047 -8.9956 -8.9956 -8.9836 -8.9836 -8.4800 -8.4800 -7.6170 -7.6170 -7.6113 -7.6113 -5.0770 -5.0770 -0.8817 -0.8817 -0.0060 -0.0060 0.7836 0.7836 0.9724 0.9724 1.0585 1.0585 1.2979 1.2979 1.5890 1.5890 2.1871 2.1871 2.7385 2.7385 4.0327 4.0327 4.2135 4.2135 7.7166 7.7166 7.8592 7.8592 k = 0.5000 0.5000 0.0370 ( 5500 PWs) bands (ev): -23.8382 -23.8382 -9.1034 -9.1034 -8.9953 -8.9953 -8.9835 -8.9835 -8.4803 -8.4803 -7.6172 -7.6172 -7.6115 -7.6115 -5.0856 -5.0856 -0.8648 -0.8648 -0.0053 -0.0053 0.7591 0.7591 0.9994 0.9994 1.0401 1.0401 1.3096 1.3096 1.5994 1.5994 2.1886 2.1886 2.7392 2.7392 4.0300 4.0300 4.2106 4.2106 7.6739 7.6739 7.8214 7.8214 k = 0.5000 0.5000 0.0556 ( 5500 PWs) bands (ev): -23.8382 -23.8382 -9.1012 -9.1012 -8.9948 -8.9948 -8.9831 -8.9831 -8.4808 -8.4808 -7.6175 -7.6175 -7.6118 -7.6118 -5.0996 -5.0996 -0.8368 -0.8368 -0.0042 -0.0042 0.7280 0.7280 1.0139 1.0139 1.0347 1.0347 1.3246 1.3246 1.6167 1.6167 2.1910 2.1910 2.7404 2.7404 4.0254 4.0254 4.2057 4.2057 7.6047 7.6047 7.7648 7.7648 k = 0.5000 0.5000 0.0741 ( 5516 PWs) bands (ev): -23.8382 -23.8382 -9.0982 -9.0982 -8.9941 -8.9941 -8.9827 -8.9827 -8.4814 -8.4814 -7.6178 -7.6178 -7.6123 -7.6123 -5.1189 -5.1189 -0.7983 -0.7983 -0.0027 -0.0027 0.6946 0.6946 0.9831 0.9831 1.0739 1.0739 1.3398 1.3398 1.6408 1.6408 2.1944 2.1944 2.7420 2.7420 4.0190 4.0190 4.1988 4.1988 7.5114 7.5114 7.6952 7.6952 k = 0.5000 0.5000 0.0926 ( 5524 PWs) bands (ev): -23.8382 -23.8382 -9.0944 -9.0944 -8.9932 -8.9932 -8.9821 -8.9821 -8.4822 -8.4822 -7.6183 -7.6183 -7.6130 -7.6130 -5.1428 -5.1428 -0.7499 -0.7499 -0.0008 -0.0008 0.6612 0.6612 0.9499 0.9499 1.1151 1.1151 1.3534 1.3534 1.6713 1.6713 2.1989 2.1989 2.7441 2.7441 4.0109 4.0109 4.1900 4.1900 7.3970 7.3970 7.6177 7.6177 k = 0.5000 0.5000 0.1111 ( 5516 PWs) bands (ev): -23.8382 -23.8382 -9.0899 -9.0899 -8.9921 -8.9921 -8.9815 -8.9815 -8.4832 -8.4832 -7.6188 -7.6188 -7.6137 -7.6137 -5.1710 -5.1710 -0.6923 -0.6923 0.0014 0.0014 0.6288 0.6288 0.9158 0.9158 1.1571 1.1571 1.3650 1.3650 1.7071 1.7071 2.2044 2.2044 2.7467 2.7467 4.0009 4.0009 4.1792 4.1792 7.2644 7.2644 7.5357 7.5357 k = 0.5000 0.5000 0.1296 ( 5516 PWs) bands (ev): -23.8382 -23.8382 -9.0846 -9.0846 -8.9908 -8.9908 -8.9807 -8.9807 -8.4844 -8.4844 -7.6195 -7.6195 -7.6145 -7.6145 -5.2029 -5.2029 -0.6264 -0.6264 0.0039 0.0039 0.5983 0.5983 0.8817 0.8817 1.1994 1.1994 1.3744 1.3744 1.7473 1.7473 2.2111 2.2111 2.7498 2.7498 3.9893 3.9893 4.1665 4.1665 7.1164 7.1164 7.4516 7.4516 k = 0.5000 0.5000 0.1481 ( 5524 PWs) bands (ev): -23.8382 -23.8382 -9.0787 -9.0787 -8.9894 -8.9894 -8.9798 -8.9798 -8.4856 -8.4856 -7.6202 -7.6202 -7.6155 -7.6155 -5.2378 -5.2378 -0.5536 -0.5536 0.0065 0.0065 0.5707 0.5707 0.8481 0.8481 1.2415 1.2415 1.3821 1.3821 1.7910 1.7910 2.2189 2.2189 2.7535 2.7535 3.9759 3.9759 4.1518 4.1518 6.9556 6.9556 7.3671 7.3671 k = 0.5000 0.5000 0.1667 ( 5524 PWs) bands (ev): -23.8382 -23.8382 -9.0722 -9.0722 -8.9878 -8.9878 -8.9789 -8.9789 -8.4870 -8.4870 -7.6209 -7.6209 -7.6165 -7.6165 -5.2751 -5.2751 -0.4751 -0.4751 0.0093 0.0093 0.5467 0.5467 0.8156 0.8156 1.2830 1.2830 1.3884 1.3884 1.8372 1.8372 2.2279 2.2279 2.7577 2.7577 3.9609 3.9609 4.1353 4.1353 6.7842 6.7842 7.2834 7.2834 k = 0.5000 0.5000 0.1852 ( 5540 PWs) bands (ev): -23.8382 -23.8382 -9.0651 -9.0651 -8.9861 -8.9861 -8.9779 -8.9779 -8.4885 -8.4885 -7.6218 -7.6218 -7.6177 -7.6177 -5.3143 -5.3143 -0.3928 -0.3928 0.0121 0.0121 0.5277 0.5277 0.7844 0.7844 1.3237 1.3237 1.3937 1.3937 1.8851 1.8851 2.2382 2.2382 2.7627 2.7627 3.9444 3.9444 4.1170 4.1170 6.6043 6.6043 7.2015 7.2015 k = 0.5000 0.5000 0.2037 ( 5540 PWs) bands (ev): -23.8382 -23.8382 -9.0576 -9.0576 -8.9844 -8.9844 -8.9768 -8.9768 -8.4901 -8.4901 -7.6226 -7.6226 -7.6188 -7.6188 -5.3546 -5.3546 -0.3090 -0.3090 0.0148 0.0148 0.5153 0.5153 0.7548 0.7548 1.3631 1.3631 1.3982 1.3982 1.9342 1.9342 2.2499 2.2499 2.7683 2.7683 3.9264 3.9264 4.0970 4.0970 6.4178 6.4178 7.1220 7.1220 k = 0.5000 0.5000 0.2222 ( 5540 PWs) bands (ev): -23.8382 -23.8382 -9.0498 -9.0498 -8.9825 -8.9825 -8.9757 -8.9757 -8.4918 -8.4918 -7.6235 -7.6235 -7.6200 -7.6200 -5.3955 -5.3955 -0.2269 -0.2269 0.0174 0.0174 0.5119 0.5119 0.7269 0.7269 1.4011 1.4011 1.4021 1.4021 1.9839 1.9839 2.2629 2.2629 2.7749 2.7749 3.9072 3.9072 4.0754 4.0754 6.2262 6.2262 7.0454 7.0454 k = 0.5000 0.5000 0.2407 ( 5548 PWs) bands (ev): -23.8382 -23.8382 -9.0418 -9.0418 -8.9806 -8.9806 -8.9746 -8.9746 -8.4935 -8.4935 -7.6244 -7.6244 -7.6213 -7.6213 -5.4366 -5.4366 -0.1506 -0.1506 0.0198 0.0198 0.5208 0.5208 0.7010 0.7010 1.4055 1.4055 1.4375 1.4375 2.0338 2.0338 2.2773 2.2773 2.7824 2.7824 3.8868 3.8868 4.0524 4.0524 6.0309 6.0309 6.9722 6.9722 k = 0.5000 0.5000 0.2593 ( 5552 PWs) bands (ev): -23.8382 -23.8382 -9.0335 -9.0335 -8.9787 -8.9787 -8.9734 -8.9734 -8.4952 -8.4952 -7.6254 -7.6254 -7.6225 -7.6225 -5.4771 -5.4771 -0.0846 -0.0846 0.0219 0.0219 0.5458 0.5458 0.6770 0.6770 1.4085 1.4085 1.4719 1.4719 2.0834 2.0834 2.2932 2.2932 2.7912 2.7912 3.8655 3.8655 4.0281 4.0281 5.8332 5.8332 6.9027 6.9027 k = 0.5000 0.5000 0.2778 ( 5540 PWs) bands (ev): -23.8382 -23.8382 -9.0253 -9.0253 -8.9767 -8.9767 -8.9723 -8.9723 -8.4970 -8.4970 -7.6263 -7.6263 -7.6238 -7.6238 -5.5166 -5.5166 -0.0329 -0.0329 0.0238 0.0238 0.5898 0.5898 0.6551 0.6551 1.4113 1.4113 1.5043 1.5043 2.1324 2.1324 2.3103 2.3103 2.8016 2.8016 3.8435 3.8435 4.0028 4.0028 5.6343 5.6343 6.8372 6.8372 k = 0.5000 0.5000 0.2963 ( 5532 PWs) bands (ev): -23.8382 -23.8382 -9.0171 -9.0171 -8.9748 -8.9748 -8.9712 -8.9712 -8.4987 -8.4987 -7.6272 -7.6272 -7.6250 -7.6250 -5.5547 -5.5547 0.0033 0.0033 0.0253 0.0253 0.6354 0.6354 0.6531 0.6531 1.4138 1.4138 1.5344 1.5344 2.1803 2.1803 2.3288 2.3288 2.8139 2.8139 3.8211 3.8211 3.9768 3.9768 5.4354 5.4354 6.7761 6.7761 k = 0.5000 0.5000 0.3148 ( 5540 PWs) bands (ev): -23.8382 -23.8382 -9.0091 -9.0091 -8.9730 -8.9730 -8.9701 -8.9701 -8.5003 -8.5003 -7.6280 -7.6280 -7.6262 -7.6262 -5.5910 -5.5910 0.0255 0.0255 0.0264 0.0264 0.6177 0.6177 0.7326 0.7326 1.4160 1.4160 1.5622 1.5622 2.2267 2.2267 2.3483 2.3483 2.8287 2.8287 3.7985 3.7985 3.9505 3.9505 5.2373 5.2373 6.7195 6.7195 k = 0.5000 0.5000 0.3333 ( 5548 PWs) bands (ev): -23.8382 -23.8382 -9.0015 -9.0015 -8.9712 -8.9712 -8.9691 -8.9691 -8.5019 -8.5019 -7.6289 -7.6289 -7.6273 -7.6273 -5.6250 -5.6250 0.0272 0.0272 0.0373 0.0373 0.6020 0.6020 0.8234 0.8234 1.4180 1.4180 1.5875 1.5875 2.2711 2.2711 2.3686 2.3686 2.8467 2.8467 3.7761 3.7761 3.9242 3.9242 5.0413 5.0413 6.6677 6.6677 k = 0.5000 0.5000 0.3519 ( 5556 PWs) bands (ev): -23.8382 -23.8382 -8.9942 -8.9942 -8.9695 -8.9695 -8.9681 -8.9681 -8.5034 -8.5034 -7.6296 -7.6296 -7.6284 -7.6284 -5.6564 -5.6564 0.0277 0.0277 0.0420 0.0420 0.5884 0.5884 0.9204 0.9204 1.4199 1.4199 1.6105 1.6105 2.3131 2.3131 2.3893 2.3893 2.8688 2.8688 3.7541 3.7541 3.8983 3.8983 4.8484 4.8484 6.6208 6.6208 k = 0.5000 0.5000 0.3704 ( 5540 PWs) bands (ev): -23.8382 -23.8382 -8.9875 -8.9875 -8.9680 -8.9680 -8.9672 -8.9672 -8.5048 -8.5048 -7.6303 -7.6303 -7.6294 -7.6294 -5.6849 -5.6849 0.0279 0.0279 0.0425 0.0425 0.5768 0.5768 1.0187 1.0187 1.4215 1.4215 1.6311 1.6311 2.3522 2.3522 2.4100 2.4100 2.8964 2.8964 3.7330 3.7330 3.8735 3.8735 4.6601 4.6601 6.5790 6.5790 k = 0.5000 0.5000 0.3889 ( 5536 PWs) bands (ev): -23.8382 -23.8382 -8.9815 -8.9815 -8.9666 -8.9666 -8.9664 -8.9664 -8.5061 -8.5061 -7.6310 -7.6310 -7.6302 -7.6302 -5.7102 -5.7102 0.0278 0.0278 0.0405 0.0405 0.5669 0.5669 1.1138 1.1138 1.4229 1.4229 1.6494 1.6494 2.3879 2.3879 2.4300 2.4300 2.9306 2.9306 3.7129 3.7129 3.8502 3.8502 4.4777 4.4777 6.5425 6.5425 k = 0.5000 0.5000 0.4074 ( 5544 PWs) bands (ev): -23.8382 -23.8382 -8.9762 -8.9762 -8.9656 -8.9656 -8.9653 -8.9653 -8.5072 -8.5072 -7.6315 -7.6315 -7.6310 -7.6310 -5.7320 -5.7320 0.0276 0.0276 0.0375 0.0375 0.5588 0.5588 1.2019 1.2019 1.4241 1.4241 1.6654 1.6654 2.4194 2.4194 2.4486 2.4486 2.9729 2.9729 3.6938 3.6938 3.8290 3.8290 4.3034 4.3034 6.5114 6.5114 k = 0.5000 0.5000 0.4259 ( 5544 PWs) bands (ev): -23.8382 -23.8382 -8.9718 -8.9718 -8.9650 -8.9650 -8.9643 -8.9643 -8.5081 -8.5081 -7.6320 -7.6320 -7.6316 -7.6316 -5.7502 -5.7502 0.0274 0.0274 0.0341 0.0341 0.5524 0.5524 1.2792 1.2792 1.4251 1.4251 1.6793 1.6793 2.4463 2.4463 2.4650 2.4650 3.0243 3.0243 3.6754 3.6754 3.8106 3.8106 4.1404 4.1404 6.4857 6.4857 k = 0.5000 0.5000 0.4444 ( 5552 PWs) bands (ev): -23.8382 -23.8382 -8.9684 -8.9684 -8.9643 -8.9643 -8.9635 -8.9635 -8.5088 -8.5088 -7.6323 -7.6323 -7.6321 -7.6321 -5.7645 -5.7645 0.0271 0.0271 0.0310 0.0310 0.5475 0.5475 1.3424 1.3424 1.4259 1.4259 1.6910 1.6910 2.4679 2.4679 2.4785 2.4785 3.0843 3.0843 3.6563 3.6563 3.7955 3.7955 3.9940 3.9940 6.4657 6.4657 k = 0.5000 0.5000 0.4630 ( 5536 PWs) bands (ev): -23.8381 -23.8381 -8.9662 -8.9662 -8.9636 -8.9636 -8.9629 -8.9629 -8.5094 -8.5094 -7.6326 -7.6326 -7.6325 -7.6325 -5.7748 -5.7748 0.0268 0.0268 0.0286 0.0286 0.5440 0.5440 1.3890 1.3890 1.4265 1.4265 1.7001 1.7001 2.4838 2.4838 2.4886 2.4886 3.1495 3.1495 3.6327 3.6327 3.7842 3.7842 3.8748 3.8748 6.4514 6.4514 k = 0.5000 0.5000 0.4815 ( 5520 PWs) bands (ev): -23.8381 -23.8381 -8.9652 -8.9652 -8.9628 -8.9628 -8.9625 -8.9625 -8.5097 -8.5097 -7.6327 -7.6327 -7.6327 -7.6327 -5.7810 -5.7810 0.0266 0.0266 0.0271 0.0271 0.5420 0.5420 1.4174 1.4174 1.4268 1.4268 1.7061 1.7061 2.4935 2.4935 2.4947 2.4947 3.2082 3.2082 3.6019 3.6019 3.7773 3.7773 3.7991 3.7991 6.4428 6.4428 k = 0.5000 0.5000 0.5000 ( 5520 PWs) bands (ev): -23.8381 -23.8381 -8.9650 -8.9650 -8.9624 -8.9624 -8.9624 -8.9624 -8.5098 -8.5098 -7.6328 -7.6328 -7.6328 -7.6328 -5.7831 -5.7831 0.0266 0.0266 0.0266 0.0266 0.5413 0.5413 1.4269 1.4269 1.4269 1.4269 1.7081 1.7081 2.4968 2.4968 2.4968 2.4968 3.2346 3.2346 3.5836 3.5836 3.7750 3.7750 3.7750 3.7750 6.4399 6.4399 Writing output data file RbGeI3.save init_run : 0.28s CPU 0.40s WALL ( 1 calls) electrons : 109.76s CPU 111.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 109.76s CPU 111.44s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 209 calls) cegterg : 100.18s CPU 101.42s WALL ( 319 calls) Called by sum_band: Called by *egterg: h_psi : 53.95s CPU 55.32s WALL ( 5357 calls) s_psi : 2.43s CPU 2.56s WALL ( 5357 calls) g_psi : 0.08s CPU 0.09s WALL ( 4829 calls) cdiaghg : 41.89s CPU 41.87s WALL ( 5038 calls) cegterg:over : 3.52s CPU 3.46s WALL ( 4829 calls) cegterg:upda : 1.90s CPU 2.01s WALL ( 4829 calls) cegterg:last : 1.14s CPU 1.15s WALL ( 738 calls) cdiaghg:chol : 1.70s CPU 1.66s WALL ( 5038 calls) cdiaghg:inve : 0.51s CPU 0.55s WALL ( 5038 calls) cdiaghg:para : 2.34s CPU 2.30s WALL ( 10076 calls) Called by h_psi: h_psi:vloc : 48.44s CPU 49.64s WALL ( 5357 calls) h_psi:vnl : 5.43s CPU 5.60s WALL ( 5357 calls) add_vuspsi : 2.87s CPU 2.93s WALL ( 5357 calls) General routines calbec : 2.55s CPU 2.66s WALL ( 5357 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 46.86s CPU 48.04s WALL ( 399424 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.18s WALL ( 418 calls) Parallel routines fft_scatter : 32.79s CPU 33.30s WALL ( 399447 calls) PWSCF : 2m 6.14s CPU 2m17.71s WALL This run was terminated on: 22:50:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=