Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 124 46 13 5468 1233 189 Max 125 47 14 5471 1261 192 Sum 4471 1663 475 196897 44735 6855 bravais-lattice index = 14 lattice parameter (alat) = 8.6230 a.u. unit-cell volume = 453.3795 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.623011 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Be 4.00 9.01220 Be( 1.00) Ti 12.00 47.86700 Ti( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0116618 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0116618 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0116618 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0116618 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0116618 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0116618 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0116618 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0116618 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0116618 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0116618 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0116618 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0116618 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0116618 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0116618 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0116618 k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0116618 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0116618 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0116618 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0116618 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0116618 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0116618 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0116618 k( 27) = ( 0.1428571 0.2474358 0.0000000), wk = 0.0116618 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0116618 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0116618 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0116618 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0116618 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0116618 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0116618 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0116618 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0116618 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0116618 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0116618 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0116618 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0116618 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0116618 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0116618 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0116618 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0116618 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0116618 k( 45) = ( -0.1428571 -0.0824786 -0.0583212), wk = 0.0058309 k( 46) = ( -0.1428571 -0.0824786 0.1166424), wk = 0.0058309 k( 47) = ( -0.1428571 -0.0824786 0.2916059), wk = 0.0058309 k( 48) = ( -0.1428571 -0.0824786 0.4665695), wk = 0.0058309 k( 49) = ( -0.1428571 -0.0824786 -0.5832118), wk = 0.0058309 k( 50) = ( -0.1428571 -0.0824786 -0.4082483), wk = 0.0058309 k( 51) = ( -0.1428571 -0.0824786 -0.2332847), wk = 0.0058309 k( 52) = ( -0.2857143 -0.1649572 -0.1166424), wk = 0.0058309 k( 53) = ( -0.2857143 -0.1649572 0.0583212), wk = 0.0058309 k( 54) = ( -0.2857143 -0.1649572 0.2332847), wk = 0.0058309 k( 55) = ( -0.2857143 -0.1649572 0.4082483), wk = 0.0058309 k( 56) = ( -0.2857143 -0.1649572 -0.6415330), wk = 0.0058309 k( 57) = ( -0.2857143 -0.1649572 -0.4665695), wk = 0.0058309 k( 58) = ( -0.2857143 -0.1649572 -0.2916059), wk = 0.0058309 k( 59) = ( -0.4285714 -0.2474358 -0.1749636), wk = 0.0058309 k( 60) = ( -0.4285714 -0.2474358 0.0000000), wk = 0.0058309 k( 61) = ( -0.4285714 -0.2474358 0.1749636), wk = 0.0058309 k( 62) = ( -0.4285714 -0.2474358 0.3499271), wk = 0.0058309 k( 63) = ( -0.4285714 -0.2474358 -0.6998542), wk = 0.0058309 k( 64) = ( -0.4285714 -0.2474358 -0.5248907), wk = 0.0058309 k( 65) = ( -0.4285714 -0.2474358 -0.3499271), wk = 0.0058309 k( 66) = ( -0.2857143 -0.0000000 -0.1749636), wk = 0.0116618 k( 67) = ( 0.1428571 -0.2474358 -0.1749636), wk = 0.0116618 k( 68) = ( 0.1428571 -0.2474358 -0.0000000), wk = 0.0058309 k( 69) = ( -0.2857143 -0.0000000 0.3499271), wk = 0.0116618 k( 70) = ( 0.1428571 -0.2474358 0.3499271), wk = 0.0116618 k( 71) = ( -0.2857143 -0.0000000 -0.6998542), wk = 0.0116618 k( 72) = ( 0.1428571 -0.2474358 -0.6998542), wk = 0.0116618 k( 73) = ( -0.4285714 -0.0824786 -0.2332847), wk = 0.0116618 k( 74) = ( 0.2857143 -0.3299144 -0.2332847), wk = 0.0116618 k( 75) = ( -0.4285714 -0.0824786 -0.0583212), wk = 0.0116618 k( 76) = ( 0.2857143 -0.3299144 -0.0583212), wk = 0.0116618 k( 77) = ( -0.4285714 -0.0824786 0.1166424), wk = 0.0116618 k( 78) = ( 0.2857143 -0.3299144 0.1166424), wk = 0.0116618 k( 79) = ( -0.4285714 -0.0824786 0.2916059), wk = 0.0116618 k( 80) = ( 0.2857143 -0.3299144 0.2916059), wk = 0.0116618 k( 81) = ( -0.4285714 -0.0824786 -0.7581754), wk = 0.0116618 k( 82) = ( 0.2857143 -0.3299144 -0.7581754), wk = 0.0116618 k( 83) = ( -0.4285714 -0.0824786 -0.5832118), wk = 0.0116618 k( 84) = ( 0.2857143 -0.3299144 -0.5832118), wk = 0.0116618 k( 85) = ( -0.4285714 -0.0824786 -0.4082483), wk = 0.0116618 k( 86) = ( 0.2857143 -0.3299144 -0.4082483), wk = 0.0116618 k( 87) = ( 0.4285714 0.4123930 0.1166424), wk = 0.0116618 k( 88) = ( -0.5714286 0.1649572 0.1166424), wk = 0.0116618 k( 89) = ( 0.4285714 0.4123930 0.4665695), wk = 0.0116618 k( 90) = ( -0.5714286 0.1649572 0.4665695), wk = 0.0116618 k( 91) = ( 0.4285714 0.4123930 0.6415330), wk = 0.0116618 k( 92) = ( -0.5714286 0.1649572 0.6415330), wk = 0.0116618 k( 93) = ( 0.4285714 0.4123930 -0.4082483), wk = 0.0058309 k( 94) = ( 0.4285714 0.5773503 0.0583212), wk = 0.0116618 k( 95) = ( -0.7142857 0.0824786 0.0583212), wk = 0.0116618 k( 96) = ( 0.4285714 0.5773503 0.2332847), wk = 0.0116618 k( 97) = ( -0.7142857 0.0824786 0.2332847), wk = 0.0116618 k( 98) = ( -0.7142857 0.0824786 0.4082483), wk = 0.0058309 k( 99) = ( 0.4285714 0.5773503 -0.2916059), wk = 0.0116618 k( 100) = ( -0.7142857 0.0824786 -0.2916059), wk = 0.0116618 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0116618 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0116618 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0116618 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0116618 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0116618 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0116618 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0116618 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0116618 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0116618 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0116618 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0116618 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0116618 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0116618 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0116618 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0116618 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0116618 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0116618 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0116618 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0116618 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0116618 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0116618 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0116618 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0116618 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0116618 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0116618 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0116618 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0116618 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0116618 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0116618 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0116618 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0116618 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0116618 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0116618 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0116618 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0116618 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0116618 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0116618 k( 45) = ( -0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 46) = ( -0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 47) = ( -0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 48) = ( -0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 49) = ( -0.1428571 -0.1428571 -0.5714286), wk = 0.0058309 k( 50) = ( -0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 51) = ( -0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 52) = ( -0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 53) = ( -0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 54) = ( -0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 55) = ( -0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 56) = ( -0.2857143 -0.2857143 -0.7142857), wk = 0.0058309 k( 57) = ( -0.2857143 -0.2857143 -0.5714286), wk = 0.0058309 k( 58) = ( -0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 59) = ( -0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 60) = ( -0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 61) = ( -0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 62) = ( -0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 63) = ( -0.4285714 -0.4285714 -0.8571429), wk = 0.0058309 k( 64) = ( -0.4285714 -0.4285714 -0.7142857), wk = 0.0058309 k( 65) = ( -0.4285714 -0.4285714 -0.5714286), wk = 0.0058309 k( 66) = ( -0.2857143 -0.1428571 -0.2857143), wk = 0.0116618 k( 67) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0116618 k( 68) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 69) = ( -0.2857143 -0.1428571 0.1428571), wk = 0.0116618 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0116618 k( 71) = ( -0.2857143 -0.1428571 -0.7142857), wk = 0.0116618 k( 72) = ( 0.1428571 -0.1428571 -0.5714286), wk = 0.0116618 k( 73) = ( -0.4285714 -0.2857143 -0.4285714), wk = 0.0116618 k( 74) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0116618 k( 75) = ( -0.4285714 -0.2857143 -0.2857143), wk = 0.0116618 k( 76) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0116618 k( 77) = ( -0.4285714 -0.2857143 -0.1428571), wk = 0.0116618 k( 78) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0116618 k( 79) = ( -0.4285714 -0.2857143 0.0000000), wk = 0.0116618 k( 80) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0116618 k( 81) = ( -0.4285714 -0.2857143 -0.8571429), wk = 0.0116618 k( 82) = ( 0.2857143 -0.1428571 -0.5714286), wk = 0.0116618 k( 83) = ( -0.4285714 -0.2857143 -0.7142857), wk = 0.0116618 k( 84) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0116618 k( 85) = ( -0.4285714 -0.2857143 -0.5714286), wk = 0.0116618 k( 86) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0116618 k( 87) = ( 0.4285714 0.5714286 0.4285714), wk = 0.0116618 k( 88) = ( -0.5714286 -0.1428571 -0.1428571), wk = 0.0116618 k( 89) = ( 0.4285714 0.5714286 0.7142857), wk = 0.0116618 k( 90) = ( -0.5714286 -0.1428571 0.1428571), wk = 0.0116618 k( 91) = ( 0.4285714 0.5714286 0.8571429), wk = 0.0116618 k( 92) = ( -0.5714286 -0.1428571 0.2857143), wk = 0.0116618 k( 93) = ( 0.4285714 0.5714286 0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 0.7142857 0.4285714), wk = 0.0116618 k( 95) = ( -0.7142857 -0.2857143 -0.2857143), wk = 0.0116618 k( 96) = ( 0.4285714 0.7142857 0.5714286), wk = 0.0116618 k( 97) = ( -0.7142857 -0.2857143 -0.1428571), wk = 0.0116618 k( 98) = ( -0.7142857 -0.2857143 0.0000000), wk = 0.0058309 k( 99) = ( 0.4285714 0.7142857 0.1428571), wk = 0.0116618 k( 100) = ( -0.7142857 -0.2857143 -0.5714286), wk = 0.0116618 Dense grid: 196897 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 44735 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 324, 48) NL pseudopotentials 0.31 Mb ( 162, 124) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.04 Mb ( 5469) G-vector shells 0.01 Mb ( 1006) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 324, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 124, 2, 48) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 39.77551, renormalised to 40.00000 Starting wfc are 40 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 4.1 secs per-process dynamical memory: 54.0 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 total cpu time spent up to now is 30.5 secs total energy = -347.96076780 Ry Harris-Foulkes estimate = -348.71939286 Ry estimated scf accuracy < 0.92763507 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 5.9 total cpu time spent up to now is 52.0 secs total energy = -347.40139435 Ry Harris-Foulkes estimate = -349.92456343 Ry estimated scf accuracy < 8.91149691 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 5.1 total cpu time spent up to now is 70.0 secs total energy = -348.59806868 Ry Harris-Foulkes estimate = -348.60309382 Ry estimated scf accuracy < 0.02006970 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-05, avg # of iterations = 4.1 total cpu time spent up to now is 84.1 secs total energy = -348.60082026 Ry Harris-Foulkes estimate = -348.60230347 Ry estimated scf accuracy < 0.00491451 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.2 total cpu time spent up to now is 100.7 secs total energy = -348.60093463 Ry Harris-Foulkes estimate = -348.60258057 Ry estimated scf accuracy < 0.00815464 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.8 total cpu time spent up to now is 113.1 secs total energy = -348.60171082 Ry Harris-Foulkes estimate = -348.60171826 Ry estimated scf accuracy < 0.00002643 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-08, avg # of iterations = 6.1 total cpu time spent up to now is 133.9 secs total energy = -348.60176961 Ry Harris-Foulkes estimate = -348.60177609 Ry estimated scf accuracy < 0.00005346 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-08, avg # of iterations = 1.3 total cpu time spent up to now is 143.8 secs total energy = -348.60176816 Ry Harris-Foulkes estimate = -348.60177088 Ry estimated scf accuracy < 0.00001791 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 155.4 secs total energy = -348.60176962 Ry Harris-Foulkes estimate = -348.60176977 Ry estimated scf accuracy < 0.00000055 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 5.0 total cpu time spent up to now is 171.0 secs total energy = -348.60176998 Ry Harris-Foulkes estimate = -348.60177006 Ry estimated scf accuracy < 0.00000038 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-10, avg # of iterations = 2.5 total cpu time spent up to now is 181.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5601 PWs) bands (ev): -88.5348 -88.5348 -88.5224 -88.5224 -88.5223 -88.5223 -88.5222 -88.5222 -46.1837 -46.1837 -46.0550 -46.0550 -22.9532 -22.9532 -22.7077 -22.7077 -22.3064 -22.3064 -22.3064 -22.3064 -22.0478 -22.0478 -22.0478 -22.0478 2.0724 2.0724 7.9738 7.9738 8.4841 8.4841 8.4979 8.4979 8.4979 8.4979 8.5109 8.5109 8.5109 8.5109 9.6655 9.6655 9.6665 9.6665 9.6665 9.6665 13.2132 13.2132 13.2132 13.2132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 5624 PWs) bands (ev): -88.5343 -88.5343 -88.5227 -88.5227 -88.5224 -88.5224 -88.5223 -88.5223 -46.1790 -46.1790 -46.0597 -46.0597 -22.9482 -22.9482 -22.7247 -22.7247 -22.3130 -22.3130 -22.2872 -22.2872 -22.0566 -22.0566 -22.0413 -22.0413 2.2717 2.2717 7.4140 7.4140 8.2157 8.2157 8.3787 8.3787 8.3814 8.3814 8.6264 8.6264 8.6422 8.6422 9.8105 9.8105 9.8119 9.8119 10.2135 10.2135 13.1669 13.1669 13.1669 13.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8559 0.8559 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 5591 PWs) bands (ev): -88.5331 -88.5331 -88.5239 -88.5239 -88.5224 -88.5224 -88.5223 -88.5223 -46.1667 -46.1667 -46.0720 -46.0720 -22.9344 -22.9344 -22.7626 -22.7626 -22.3270 -22.3270 -22.2417 -22.2417 -22.0817 -22.0817 -22.0277 -22.0277 2.8478 2.8478 6.2020 6.2020 8.0641 8.0641 8.1777 8.1777 8.1801 8.1801 8.9756 8.9756 8.9925 8.9925 10.0507 10.0507 10.0548 10.0548 10.7339 10.7339 12.9784 12.9784 12.9839 12.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 5582 PWs) bands (ev): -88.5319 -88.5319 -88.5252 -88.5252 -88.5224 -88.5224 -88.5223 -88.5223 -46.1539 -46.1539 -46.0849 -46.0849 -22.9187 -22.9187 -22.7955 -22.7955 -22.3373 -22.3373 -22.1926 -22.1926 -22.1165 -22.1165 -22.0176 -22.0176 3.7268 3.7268 4.9438 4.9438 8.0554 8.0554 8.0576 8.0576 8.1474 8.1474 9.3290 9.3290 9.3457 9.3457 10.2074 10.2074 10.2158 10.2158 10.4063 10.4063 12.5910 12.5910 12.6086 12.6086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9031 0.9031 0.8336 0.8336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 5624 PWs) bands (ev): -88.5343 -88.5343 -88.5228 -88.5228 -88.5223 -88.5223 -88.5223 -88.5223 -46.1790 -46.1790 -46.0597 -46.0597 -22.9482 -22.9482 -22.7247 -22.7247 -22.3130 -22.3130 -22.2872 -22.2872 -22.0566 -22.0566 -22.0413 -22.0413 2.2717 2.2717 7.4140 7.4140 8.2157 8.2157 8.3787 8.3787 8.3814 8.3814 8.6264 8.6264 8.6422 8.6422 9.8105 9.8105 9.8119 9.8119 10.2135 10.2135 13.1669 13.1669 13.1669 13.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8560 0.8560 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 5589 PWs) bands (ev): -88.5341 -88.5341 -88.5229 -88.5229 -88.5223 -88.5223 -88.5223 -88.5223 -46.1773 -46.1773 -46.0614 -46.0614 -22.9464 -22.9464 -22.7304 -22.7304 -22.3036 -22.3036 -22.2935 -22.2935 -22.0513 -22.0513 -22.0464 -22.0464 2.3375 2.3375 7.2893 7.2893 8.1027 8.1027 8.4156 8.4156 8.4260 8.4260 8.5481 8.5481 8.7193 8.7193 9.8588 9.8588 9.8598 9.8598 10.2743 10.2743 12.9959 12.9959 13.2549 13.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0636 0.0636 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 5570 PWs) bands (ev): -88.5332 -88.5332 -88.5239 -88.5239 -88.5224 -88.5224 -88.5223 -88.5223 -46.1672 -46.1672 -46.0715 -46.0715 -22.9350 -22.9350 -22.7614 -22.7614 -22.3162 -22.3162 -22.2581 -22.2581 -22.0706 -22.0706 -22.0336 -22.0336 2.7852 2.7852 6.5332 6.5332 7.4917 7.4917 8.2823 8.2823 8.4956 8.4956 8.8552 8.8552 9.0689 9.0689 10.0343 10.0343 10.0646 10.0646 10.6939 10.6939 12.7177 12.7177 13.1857 13.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 5568 PWs) bands (ev): -88.5318 -88.5318 -88.5252 -88.5252 -88.5224 -88.5224 -88.5223 -88.5223 -46.1533 -46.1533 -46.0855 -46.0855 -22.9183 -22.9183 -22.7969 -22.7969 -22.3308 -22.3308 -22.2077 -22.2077 -22.1050 -22.1050 -22.0198 -22.0198 3.5570 3.5570 5.4319 5.4319 7.1486 7.1486 8.1300 8.1300 8.6511 8.6511 9.2906 9.2906 9.4814 9.4814 10.0471 10.0471 10.2117 10.2117 10.7255 10.7255 12.3585 12.3585 12.6463 12.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8714 0.8714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 5583 PWs) bands (ev): -88.5313 -88.5313 -88.5258 -88.5258 -88.5224 -88.5224 -88.5223 -88.5223 -46.1477 -46.1477 -46.0911 -46.0911 -22.9112 -22.9112 -22.8092 -22.8092 -22.3362 -22.3362 -22.1775 -22.1775 -22.1303 -22.1303 -22.0151 -22.0151 4.1389 4.1389 4.7526 4.7526 7.0371 7.0371 8.0626 8.0626 8.9776 8.9776 9.2932 9.2932 9.4866 9.4866 10.0627 10.0627 10.2666 10.2666 10.7279 10.7279 12.0775 12.0775 12.4670 12.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1071 0.1071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 5581 PWs) bands (ev): -88.5323 -88.5323 -88.5248 -88.5248 -88.5224 -88.5224 -88.5223 -88.5223 -46.1582 -46.1582 -46.0806 -46.0806 -22.9243 -22.9243 -22.7851 -22.7851 -22.3304 -22.3304 -22.2176 -22.2176 -22.0985 -22.0985 -22.0214 -22.0214 3.2698 3.2698 5.8422 5.8422 7.0791 7.0791 8.1073 8.1073 9.0063 9.0063 9.1030 9.1030 9.1397 9.1397 10.1212 10.1212 10.1738 10.1738 10.7813 10.7813 12.3249 12.3249 13.0984 13.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 5603 PWs) bands (ev): -88.5336 -88.5336 -88.5235 -88.5235 -88.5224 -88.5224 -88.5223 -88.5223 -46.1716 -46.1716 -46.0671 -46.0671 -22.9401 -22.9401 -22.7484 -22.7484 -22.3190 -22.3190 -22.2632 -22.2632 -22.0691 -22.0691 -22.0338 -22.0338 2.5958 2.5958 6.8751 6.8751 7.5016 7.5016 8.2468 8.2468 8.7320 8.7320 8.7489 8.7489 8.8927 8.8927 9.9500 9.9500 9.9823 9.9823 10.6089 10.6089 12.8701 12.8701 13.2401 13.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 5591 PWs) bands (ev): -88.5331 -88.5331 -88.5240 -88.5240 -88.5223 -88.5223 -88.5223 -88.5223 -46.1667 -46.1667 -46.0720 -46.0720 -22.9344 -22.9344 -22.7626 -22.7626 -22.3270 -22.3270 -22.2417 -22.2417 -22.0817 -22.0817 -22.0277 -22.0277 2.8478 2.8478 6.2020 6.2020 8.0641 8.0641 8.1777 8.1777 8.1801 8.1801 8.9756 8.9756 8.9925 8.9925 10.0507 10.0507 10.0548 10.0548 10.7339 10.7339 12.9784 12.9784 12.9839 12.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 5570 PWs) bands (ev): -88.5332 -88.5332 -88.5239 -88.5239 -88.5223 -88.5223 -88.5223 -88.5223 -46.1672 -46.1672 -46.0715 -46.0715 -22.9350 -22.9350 -22.7614 -22.7614 -22.3162 -22.3162 -22.2582 -22.2581 -22.0706 -22.0706 -22.0336 -22.0336 2.7852 2.7852 6.5332 6.5332 7.4917 7.4917 8.2823 8.2823 8.4956 8.4956 8.8552 8.8552 9.0689 9.0689 10.0344 10.0344 10.0646 10.0646 10.6939 10.6939 12.7177 12.7177 13.1857 13.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 5590 PWs) bands (ev): -88.5324 -88.5324 -88.5247 -88.5247 -88.5223 -88.5223 -88.5223 -88.5223 -46.1595 -46.1595 -46.0793 -46.0793 -22.9257 -22.9257 -22.7829 -22.7829 -22.2945 -22.2945 -22.2725 -22.2725 -22.0565 -22.0565 -22.0450 -22.0450 3.0906 3.0906 6.2074 6.2074 7.4654 7.4654 8.3196 8.3196 8.3268 8.3268 8.6122 8.6122 9.3365 9.3365 10.2481 10.2481 10.2514 10.2514 10.7829 10.7829 12.3501 12.3501 13.1267 13.1267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3176 0.3176 0.2684 0.2684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 5581 PWs) bands (ev): -88.5311 -88.5311 -88.5259 -88.5259 -88.5223 -88.5223 -88.5223 -88.5223 -46.1461 -46.1461 -46.0927 -46.0927 -22.9087 -22.9086 -22.8142 -22.8142 -22.3104 -22.3104 -22.2360 -22.2360 -22.0816 -22.0816 -22.0289 -22.0289 3.7147 3.7147 5.6569 5.6569 6.8846 6.8846 8.1080 8.1080 8.2409 8.2409 9.0675 9.0675 9.8071 9.8071 10.3682 10.3682 10.3745 10.3745 11.0099 11.0099 11.8969 11.8969 12.6473 12.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 5575 PWs) bands (ev): -88.5302 -88.5302 -88.5269 -88.5269 -88.5224 -88.5224 -88.5223 -88.5223 -46.1360 -46.1360 -46.1028 -46.1028 -22.8963 -22.8963 -22.8326 -22.8325 -22.3270 -22.3270 -22.1887 -22.1886 -22.1206 -22.1206 -22.0159 -22.0159 4.4494 4.4494 5.0576 5.0576 6.2792 6.2792 8.1374 8.1374 8.1971 8.1971 9.8417 9.8417 9.9370 9.9370 10.3523 10.3523 10.3836 10.3836 10.8582 10.8582 11.8955 11.8955 11.9792 11.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 5570 PWs) bands (ev): -88.5310 -88.5310 -88.5261 -88.5261 -88.5224 -88.5224 -88.5223 -88.5223 -46.1444 -46.1444 -46.0944 -46.0944 -22.9076 -22.9076 -22.8156 -22.8156 -22.3327 -22.3327 -22.1812 -22.1811 -22.1285 -22.1285 -22.0145 -22.0145 3.9695 3.9695 5.5428 5.5428 6.1912 6.1912 8.0866 8.0866 8.7019 8.7019 9.4916 9.4916 9.8104 9.8104 10.2052 10.2052 10.2918 10.2918 11.2231 11.2231 11.4360 11.4360 12.6920 12.6921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9161 0.9161 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 5581 PWs) bands (ev): -88.5323 -88.5323 -88.5248 -88.5248 -88.5223 -88.5223 -88.5223 -88.5223 -46.1582 -46.1582 -46.0806 -46.0806 -22.9243 -22.9243 -22.7851 -22.7851 -22.3304 -22.3304 -22.2177 -22.2176 -22.0985 -22.0985 -22.0214 -22.0214 3.2698 3.2698 5.8422 5.8422 7.0791 7.0791 8.1073 8.1073 9.0063 9.0063 9.1030 9.1030 9.1397 9.1397 10.1213 10.1213 10.1738 10.1738 10.7813 10.7813 12.3249 12.3249 13.0984 13.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 5582 PWs) bands (ev): -88.5319 -88.5319 -88.5253 -88.5253 -88.5223 -88.5223 -88.5223 -88.5223 -46.1539 -46.1539 -46.0849 -46.0849 -22.9187 -22.9187 -22.7955 -22.7955 -22.3373 -22.3373 -22.1926 -22.1926 -22.1165 -22.1165 -22.0176 -22.0176 3.7268 3.7268 4.9438 4.9438 8.0553 8.0553 8.0576 8.0576 8.1474 8.1474 9.3290 9.3290 9.3457 9.3457 10.2074 10.2074 10.2158 10.2158 10.4063 10.4063 12.5910 12.5910 12.6086 12.6086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9031 0.9031 0.8335 0.8335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 5568 PWs) bands (ev): -88.5318 -88.5318 -88.5253 -88.5253 -88.5223 -88.5223 -88.5223 -88.5223 -46.1533 -46.1533 -46.0855 -46.0855 -22.9183 -22.9183 -22.7969 -22.7969 -22.3308 -22.3308 -22.2077 -22.2077 -22.1050 -22.1050 -22.0198 -22.0198 3.5570 3.5570 5.4319 5.4319 7.1486 7.1486 8.1300 8.1300 8.6511 8.6511 9.2906 9.2906 9.4814 9.4814 10.0471 10.0471 10.2117 10.2117 10.7255 10.7255 12.3585 12.3585 12.6463 12.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8714 0.8714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 5581 PWs) bands (ev): -88.5311 -88.5311 -88.5260 -88.5260 -88.5223 -88.5223 -88.5223 -88.5223 -46.1461 -46.1461 -46.0927 -46.0927 -22.9087 -22.9086 -22.8142 -22.8142 -22.3104 -22.3104 -22.2360 -22.2360 -22.0816 -22.0816 -22.0289 -22.0289 3.7147 3.7147 5.6569 5.6569 6.8846 6.8846 8.1080 8.1080 8.2409 8.2409 9.0675 9.0675 9.8072 9.8072 10.3682 10.3682 10.3745 10.3745 11.0099 11.0099 11.8969 11.8969 12.6473 12.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 5582 PWs) bands (ev): -88.5299 -88.5299 -88.5272 -88.5272 -88.5223 -88.5223 -88.5223 -88.5223 -46.1338 -46.1338 -46.1051 -46.1051 -22.8903 -22.8903 -22.8409 -22.8409 -22.2796 -22.2796 -22.2677 -22.2677 -22.0546 -22.0546 -22.0481 -22.0481 4.1648 4.1648 5.2312 5.2312 7.2640 7.2640 7.8380 7.8380 8.2871 8.2871 8.2901 8.2901 10.2749 10.2749 10.5846 10.5846 10.5872 10.5872 11.3653 11.3653 11.6029 11.6029 12.4750 12.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0611 0.0611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 5572 PWs) bands (ev): -88.5288 -88.5288 -88.5282 -88.5282 -88.5223 -88.5223 -88.5223 -88.5223 -46.1226 -46.1226 -46.1162 -46.1162 -22.8775 -22.8775 -22.8562 -22.8562 -22.3058 -22.3058 -22.2302 -22.2301 -22.0845 -22.0845 -22.0277 -22.0277 4.7454 4.7454 4.8121 4.8121 6.7155 6.7155 7.6197 7.6197 8.2367 8.2367 9.0367 9.0367 10.4844 10.4844 10.5402 10.5402 10.6731 10.6731 11.1795 11.1795 11.4823 11.4823 12.2842 12.2843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 5575 PWs) bands (ev): -88.5301 -88.5301 -88.5270 -88.5270 -88.5223 -88.5223 -88.5223 -88.5223 -46.1360 -46.1360 -46.1028 -46.1028 -22.8963 -22.8963 -22.8326 -22.8325 -22.3270 -22.3270 -22.1887 -22.1886 -22.1206 -22.1206 -22.0159 -22.0159 4.4494 4.4494 5.0576 5.0576 6.2792 6.2792 8.1374 8.1374 8.1971 8.1971 9.8417 9.8417 9.9370 9.9370 10.3523 10.3523 10.3836 10.3836 10.8582 10.8582 11.8955 11.8955 11.9792 11.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 5583 PWs) bands (ev): -88.5313 -88.5313 -88.5259 -88.5259 -88.5223 -88.5223 -88.5223 -88.5223 -46.1477 -46.1477 -46.0911 -46.0911 -22.9112 -22.9112 -22.8092 -22.8092 -22.3362 -22.3362 -22.1775 -22.1775 -22.1303 -22.1303 -22.0151 -22.0151 4.1389 4.1389 4.7526 4.7526 7.0371 7.0371 8.0626 8.0626 8.9776 8.9776 9.2932 9.2932 9.4866 9.4866 10.0627 10.0627 10.2666 10.2666 10.7279 10.7279 12.0775 12.0775 12.4670 12.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1071 0.1071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 5570 PWs) bands (ev): -88.5332 -88.5332 -88.5239 -88.5239 -88.5224 -88.5224 -88.5223 -88.5223 -46.1672 -46.1672 -46.0715 -46.0715 -22.9350 -22.9350 -22.7614 -22.7614 -22.3162 -22.3162 -22.2582 -22.2581 -22.0706 -22.0706 -22.0336 -22.0336 2.7852 2.7852 6.5332 6.5332 7.4917 7.4917 8.2823 8.2823 8.4956 8.4956 8.8552 8.8552 9.0689 9.0689 10.0343 10.0343 10.0646 10.0646 10.6939 10.6939 12.7177 12.7177 13.1857 13.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 5603 PWs) bands (ev): -88.5336 -88.5336 -88.5235 -88.5235 -88.5224 -88.5224 -88.5223 -88.5223 -46.1716 -46.1716 -46.0671 -46.0671 -22.9401 -22.9401 -22.7484 -22.7484 -22.3190 -22.3190 -22.2632 -22.2632 -22.0691 -22.0691 -22.0338 -22.0338 2.5958 2.5958 6.8751 6.8751 7.5016 7.5016 8.2468 8.2468 8.7320 8.7320 8.7489 8.7489 8.8927 8.8927 9.9500 9.9500 9.9823 9.9823 10.6089 10.6089 12.8701 12.8701 13.2401 13.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 5585 PWs) bands (ev): -88.5320 -88.5320 -88.5250 -88.5250 -88.5224 -88.5224 -88.5223 -88.5223 -46.1556 -46.1556 -46.0832 -46.0832 -22.9211 -22.9211 -22.7918 -22.7918 -22.3216 -22.3216 -22.2293 -22.2293 -22.0891 -22.0891 -22.0249 -22.0249 3.3263 3.3263 6.0377 6.0377 6.8476 6.8476 7.9732 7.9732 8.8913 8.8913 9.0798 9.0798 9.4035 9.4035 10.1702 10.1702 10.2251 10.2251 10.8667 10.8667 12.1785 12.1785 13.0206 13.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.7169 0.7169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 5589 PWs) bands (ev): -88.5308 -88.5308 -88.5263 -88.5263 -88.5224 -88.5224 -88.5223 -88.5223 -46.1422 -46.1422 -46.0967 -46.0967 -22.9045 -22.9044 -22.8206 -22.8206 -22.3303 -22.3303 -22.1867 -22.1867 -22.1229 -22.1229 -22.0155 -22.0155 4.1135 4.1135 5.2509 5.2509 6.4861 6.4861 7.7340 7.7340 8.9872 8.9872 9.4544 9.4544 9.8224 9.8224 10.2007 10.2007 10.3044 10.3044 10.9821 10.9821 11.6894 11.6894 12.4763 12.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 5568 PWs) bands (ev): -88.5318 -88.5318 -88.5253 -88.5253 -88.5224 -88.5224 -88.5223 -88.5223 -46.1533 -46.1533 -46.0855 -46.0855 -22.9183 -22.9183 -22.7969 -22.7969 -22.3308 -22.3308 -22.2077 -22.2077 -22.1050 -22.1050 -22.0198 -22.0198 3.5570 3.5570 5.4319 5.4319 7.1486 7.1486 8.1300 8.1300 8.6511 8.6511 9.2906 9.2906 9.4814 9.4814 10.0471 10.0471 10.2117 10.2117 10.7255 10.7255 12.3585 12.3585 12.6463 12.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8714 0.8714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 5581 PWs) bands (ev): -88.5323 -88.5323 -88.5248 -88.5248 -88.5223 -88.5223 -88.5223 -88.5223 -46.1582 -46.1582 -46.0806 -46.0806 -22.9243 -22.9243 -22.7851 -22.7851 -22.3304 -22.3304 -22.2177 -22.2176 -22.0985 -22.0985 -22.0214 -22.0214 3.2698 3.2698 5.8422 5.8422 7.0791 7.0791 8.1073 8.1073 9.0063 9.0063 9.1030 9.1030 9.1397 9.1397 10.1213 10.1213 10.1738 10.1738 10.7813 10.7813 12.3249 12.3249 13.0984 13.0985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 5585 PWs) bands (ev): -88.5320 -88.5320 -88.5250 -88.5250 -88.5223 -88.5223 -88.5223 -88.5223 -46.1556 -46.1556 -46.0832 -46.0832 -22.9211 -22.9211 -22.7918 -22.7918 -22.3216 -22.3216 -22.2293 -22.2293 -22.0891 -22.0891 -22.0249 -22.0249 3.3263 3.3263 6.0377 6.0377 6.8476 6.8476 7.9732 7.9732 8.8912 8.8912 9.0798 9.0798 9.4035 9.4035 10.1702 10.1702 10.2251 10.2251 10.8667 10.8667 12.1785 12.1785 13.0206 13.0206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.7169 0.7169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 5581 PWs) bands (ev): -88.5311 -88.5311 -88.5259 -88.5259 -88.5223 -88.5223 -88.5223 -88.5223 -46.1461 -46.1461 -46.0927 -46.0927 -22.9087 -22.9086 -22.8142 -22.8142 -22.3104 -22.3104 -22.2360 -22.2360 -22.0816 -22.0816 -22.0289 -22.0289 3.7147 3.7147 5.6569 5.6569 6.8846 6.8846 8.1080 8.1080 8.2409 8.2409 9.0675 9.0675 9.8071 9.8071 10.3682 10.3682 10.3745 10.3745 11.0099 11.0099 11.8969 11.8969 12.6473 12.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 5591 PWs) bands (ev): -88.5298 -88.5298 -88.5273 -88.5273 -88.5224 -88.5224 -88.5223 -88.5223 -46.1323 -46.1323 -46.1065 -46.1065 -22.8907 -22.8907 -22.8403 -22.8403 -22.3163 -22.3163 -22.2136 -22.2135 -22.0990 -22.0990 -22.0216 -22.0215 4.3422 4.3422 5.2530 5.2530 6.6540 6.6540 7.2210 7.2210 8.9747 8.9747 9.0518 9.0518 10.1884 10.1884 10.4277 10.4277 10.5596 10.5596 11.2948 11.2948 11.4086 11.4086 12.2673 12.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9740 0.9740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 5576 PWs) bands (ev): -88.5294 -88.5294 -88.5277 -88.5277 -88.5224 -88.5224 -88.5223 -88.5223 -46.1284 -46.1284 -46.1105 -46.1105 -22.8876 -22.8876 -22.8442 -22.8442 -22.3265 -22.3265 -22.1812 -22.1812 -22.1277 -22.1276 -22.0145 -22.0145 4.6884 4.6884 5.0851 5.0851 6.1993 6.1993 7.1904 7.1904 9.0138 9.0138 9.6902 9.6902 10.1078 10.1078 10.2854 10.2854 10.6407 10.6407 10.9136 10.9136 11.6865 11.6865 12.1720 12.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 5589 PWs) bands (ev): -88.5307 -88.5307 -88.5264 -88.5264 -88.5224 -88.5224 -88.5223 -88.5223 -46.1422 -46.1422 -46.0967 -46.0967 -22.9044 -22.9044 -22.8206 -22.8206 -22.3303 -22.3303 -22.1867 -22.1867 -22.1229 -22.1229 -22.0155 -22.0155 4.1135 4.1135 5.2509 5.2509 6.4861 6.4861 7.7340 7.7340 8.9872 8.9872 9.4544 9.4544 9.8224 9.8224 10.2007 10.2007 10.3044 10.3044 10.9821 10.9821 11.6894 11.6894 12.4763 12.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 5583 PWs) bands (ev): -88.5312 -88.5312 -88.5259 -88.5259 -88.5223 -88.5223 -88.5223 -88.5223 -46.1477 -46.1477 -46.0911 -46.0911 -22.9112 -22.9112 -22.8092 -22.8092 -22.3362 -22.3362 -22.1775 -22.1775 -22.1303 -22.1303 -22.0151 -22.0151 4.1389 4.1389 4.7526 4.7526 7.0371 7.0371 8.0626 8.0626 8.9776 8.9776 9.2932 9.2932 9.4866 9.4866 10.0627 10.0627 10.2666 10.2666 10.7279 10.7279 12.0775 12.0775 12.4670 12.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1070 0.1070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 5589 PWs) bands (ev): -88.5307 -88.5307 -88.5264 -88.5264 -88.5223 -88.5223 -88.5223 -88.5223 -46.1422 -46.1422 -46.0967 -46.0967 -22.9044 -22.9044 -22.8206 -22.8206 -22.3303 -22.3303 -22.1867 -22.1867 -22.1229 -22.1229 -22.0155 -22.0155 4.1135 4.1135 5.2509 5.2509 6.4861 6.4861 7.7340 7.7340 8.9872 8.9872 9.4544 9.4544 9.8224 9.8224 10.2007 10.2007 10.3044 10.3044 10.9821 10.9821 11.6894 11.6894 12.4763 12.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 5591 PWs) bands (ev): -88.5298 -88.5298 -88.5273 -88.5273 -88.5223 -88.5223 -88.5223 -88.5223 -46.1323 -46.1323 -46.1065 -46.1065 -22.8907 -22.8907 -22.8403 -22.8403 -22.3163 -22.3163 -22.2136 -22.2135 -22.0990 -22.0990 -22.0216 -22.0215 4.3422 4.3422 5.2530 5.2530 6.6540 6.6540 7.2210 7.2210 8.9747 8.9747 9.0518 9.0518 10.1884 10.1884 10.4277 10.4277 10.5596 10.5596 11.2948 11.2948 11.4086 11.4086 12.2673 12.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9740 0.9740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 5572 PWs) bands (ev): -88.5289 -88.5289 -88.5282 -88.5282 -88.5223 -88.5223 -88.5223 -88.5223 -46.1226 -46.1226 -46.1162 -46.1162 -22.8775 -22.8775 -22.8562 -22.8562 -22.3058 -22.3058 -22.2302 -22.2301 -22.0845 -22.0845 -22.0277 -22.0277 4.7454 4.7454 4.8121 4.8121 6.7155 6.7155 7.6197 7.6197 8.2367 8.2367 9.0367 9.0367 10.4844 10.4844 10.5402 10.5402 10.6731 10.6731 11.1795 11.1795 11.4823 11.4823 12.2842 12.2842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 5575 PWs) bands (ev): -88.5301 -88.5301 -88.5270 -88.5270 -88.5224 -88.5224 -88.5223 -88.5223 -46.1360 -46.1360 -46.1028 -46.1028 -22.8963 -22.8963 -22.8326 -22.8325 -22.3270 -22.3270 -22.1887 -22.1886 -22.1206 -22.1206 -22.0159 -22.0159 4.4494 4.4494 5.0576 5.0576 6.2792 6.2792 8.1374 8.1374 8.1972 8.1972 9.8417 9.8417 9.9370 9.9370 10.3523 10.3523 10.3836 10.3836 10.8582 10.8582 11.8955 11.8955 11.9792 11.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 5589 PWs) bands (ev): -88.5307 -88.5307 -88.5264 -88.5264 -88.5224 -88.5224 -88.5223 -88.5223 -46.1422 -46.1422 -46.0967 -46.0967 -22.9044 -22.9044 -22.8206 -22.8206 -22.3303 -22.3303 -22.1867 -22.1867 -22.1229 -22.1229 -22.0155 -22.0155 4.1135 4.1135 5.2509 5.2509 6.4861 6.4861 7.7340 7.7340 8.9872 8.9872 9.4544 9.4544 9.8224 9.8224 10.2007 10.2007 10.3044 10.3044 10.9821 10.9821 11.6894 11.6894 12.4763 12.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 5570 PWs) bands (ev): -88.5310 -88.5310 -88.5261 -88.5261 -88.5224 -88.5224 -88.5223 -88.5223 -46.1444 -46.1444 -46.0944 -46.0944 -22.9076 -22.9076 -22.8156 -22.8156 -22.3327 -22.3327 -22.1812 -22.1811 -22.1285 -22.1285 -22.0145 -22.0145 3.9695 3.9695 5.5428 5.5428 6.1912 6.1912 8.0866 8.0866 8.7019 8.7019 9.4916 9.4916 9.8104 9.8104 10.2052 10.2052 10.2918 10.2918 11.2231 11.2231 11.4360 11.4360 12.6921 12.6921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9161 0.9161 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 5576 PWs) bands (ev): -88.5294 -88.5294 -88.5277 -88.5277 -88.5224 -88.5224 -88.5223 -88.5223 -46.1284 -46.1284 -46.1105 -46.1105 -22.8876 -22.8876 -22.8442 -22.8442 -22.3265 -22.3265 -22.1812 -22.1812 -22.1277 -22.1276 -22.0145 -22.0145 4.6884 4.6884 5.0851 5.0851 6.1993 6.1993 7.1904 7.1904 9.0138 9.0138 9.6902 9.6902 10.1078 10.1078 10.2854 10.2854 10.6407 10.6407 10.9136 10.9136 11.6865 11.6865 12.1720 12.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825-0.0583 ( 5624 PWs) bands (ev): -88.5343 -88.5343 -88.5227 -88.5227 -88.5224 -88.5224 -88.5223 -88.5223 -46.1790 -46.1790 -46.0597 -46.0597 -22.9482 -22.9482 -22.7247 -22.7247 -22.3130 -22.3130 -22.2872 -22.2872 -22.0566 -22.0566 -22.0413 -22.0413 2.2717 2.2717 7.4140 7.4140 8.2157 8.2157 8.3787 8.3787 8.3814 8.3814 8.6264 8.6264 8.6422 8.6422 9.8105 9.8105 9.8119 9.8119 10.2135 10.2135 13.1669 13.1669 13.1669 13.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8559 0.8559 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825 0.1166 ( 5589 PWs) bands (ev): -88.5341 -88.5341 -88.5229 -88.5229 -88.5224 -88.5224 -88.5223 -88.5223 -46.1773 -46.1773 -46.0614 -46.0614 -22.9464 -22.9464 -22.7304 -22.7304 -22.3036 -22.3036 -22.2935 -22.2935 -22.0513 -22.0513 -22.0464 -22.0464 2.3375 2.3375 7.2893 7.2893 8.1027 8.1027 8.4156 8.4156 8.4260 8.4260 8.5481 8.5481 8.7193 8.7193 9.8588 9.8588 9.8598 9.8598 10.2743 10.2743 12.9959 12.9959 13.2549 13.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0636 0.0636 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825 0.2916 ( 5570 PWs) bands (ev): -88.5332 -88.5332 -88.5239 -88.5239 -88.5224 -88.5224 -88.5223 -88.5223 -46.1672 -46.1672 -46.0715 -46.0715 -22.9350 -22.9350 -22.7614 -22.7614 -22.3162 -22.3162 -22.2581 -22.2581 -22.0706 -22.0706 -22.0336 -22.0336 2.7852 2.7852 6.5332 6.5332 7.4917 7.4917 8.2823 8.2823 8.4955 8.4955 8.8552 8.8552 9.0689 9.0689 10.0344 10.0344 10.0646 10.0646 10.6939 10.6939 12.7177 12.7177 13.1857 13.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825 0.4666 ( 5568 PWs) bands (ev): -88.5318 -88.5318 -88.5252 -88.5252 -88.5224 -88.5224 -88.5223 -88.5223 -46.1533 -46.1533 -46.0855 -46.0855 -22.9183 -22.9183 -22.7969 -22.7969 -22.3308 -22.3308 -22.2077 -22.2077 -22.1050 -22.1050 -22.0198 -22.0198 3.5570 3.5570 5.4319 5.4319 7.1486 7.1486 8.1300 8.1300 8.6511 8.6511 9.2906 9.2906 9.4814 9.4814 10.0471 10.0471 10.2117 10.2117 10.7255 10.7255 12.3585 12.3585 12.6463 12.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8714 0.8714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825-0.5832 ( 5583 PWs) bands (ev): -88.5313 -88.5313 -88.5258 -88.5258 -88.5224 -88.5224 -88.5223 -88.5223 -46.1477 -46.1477 -46.0911 -46.0911 -22.9112 -22.9112 -22.8092 -22.8092 -22.3362 -22.3362 -22.1775 -22.1775 -22.1303 -22.1303 -22.0151 -22.0151 4.1389 4.1389 4.7526 4.7526 7.0371 7.0371 8.0626 8.0626 8.9776 8.9776 9.2932 9.2932 9.4866 9.4866 10.0627 10.0627 10.2666 10.2666 10.7279 10.7279 12.0775 12.0775 12.4670 12.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1071 0.1071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825-0.4082 ( 5581 PWs) bands (ev): -88.5323 -88.5323 -88.5247 -88.5247 -88.5224 -88.5224 -88.5223 -88.5223 -46.1582 -46.1582 -46.0806 -46.0806 -22.9243 -22.9243 -22.7851 -22.7851 -22.3304 -22.3304 -22.2176 -22.2176 -22.0985 -22.0985 -22.0214 -22.0214 3.2698 3.2698 5.8422 5.8422 7.0791 7.0791 8.1073 8.1073 9.0063 9.0063 9.1030 9.1030 9.1397 9.1397 10.1213 10.1213 10.1738 10.1738 10.7813 10.7813 12.3249 12.3249 13.0984 13.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0825-0.2333 ( 5603 PWs) bands (ev): -88.5336 -88.5336 -88.5234 -88.5234 -88.5224 -88.5224 -88.5223 -88.5223 -46.1716 -46.1716 -46.0671 -46.0671 -22.9401 -22.9401 -22.7484 -22.7484 -22.3190 -22.3190 -22.2632 -22.2632 -22.0691 -22.0691 -22.0338 -22.0338 2.5958 2.5958 6.8751 6.8751 7.5016 7.5016 8.2468 8.2468 8.7320 8.7320 8.7489 8.7489 8.8926 8.8926 9.9500 9.9500 9.9823 9.9823 10.6089 10.6089 12.8701 12.8701 13.2401 13.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1650-0.1166 ( 5591 PWs) bands (ev): -88.5331 -88.5331 -88.5239 -88.5239 -88.5224 -88.5224 -88.5223 -88.5223 -46.1667 -46.1667 -46.0720 -46.0720 -22.9344 -22.9344 -22.7626 -22.7626 -22.3270 -22.3270 -22.2417 -22.2417 -22.0817 -22.0817 -22.0277 -22.0277 2.8478 2.8478 6.2020 6.2020 8.0641 8.0641 8.1777 8.1777 8.1801 8.1801 8.9756 8.9756 8.9925 8.9925 10.0507 10.0507 10.0548 10.0548 10.7339 10.7339 12.9784 12.9784 12.9839 12.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1650 0.0583 ( 5570 PWs) bands (ev): -88.5332 -88.5332 -88.5239 -88.5239 -88.5224 -88.5224 -88.5223 -88.5223 -46.1672 -46.1672 -46.0715 -46.0715 -22.9350 -22.9350 -22.7614 -22.7614 -22.3162 -22.3162 -22.2581 -22.2581 -22.0706 -22.0706 -22.0336 -22.0336 2.7852 2.7852 6.5332 6.5332 7.4917 7.4917 8.2823 8.2823 8.4955 8.4955 8.8552 8.8552 9.0689 9.0689 10.0344 10.0344 10.0646 10.0646 10.6939 10.6939 12.7177 12.7177 13.1857 13.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1650 0.2333 ( 5590 PWs) bands (ev): -88.5324 -88.5324 -88.5247 -88.5247 -88.5224 -88.5224 -88.5223 -88.5223 -46.1595 -46.1595 -46.0793 -46.0793 -22.9257 -22.9257 -22.7829 -22.7829 -22.2945 -22.2945 -22.2725 -22.2725 -22.0565 -22.0565 -22.0450 -22.0450 3.0906 3.0906 6.2074 6.2074 7.4654 7.4654 8.3196 8.3196 8.3268 8.3268 8.6122 8.6122 9.3365 9.3365 10.2481 10.2481 10.2514 10.2514 10.7829 10.7829 12.3501 12.3501 13.1267 13.1267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3176 0.3176 0.2684 0.2684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1650 0.4082 ( 5581 PWs) bands (ev): -88.5311 -88.5311 -88.5259 -88.5259 -88.5224 -88.5224 -88.5223 -88.5223 -46.1461 -46.1461 -46.0927 -46.0927 -22.9087 -22.9086 -22.8142 -22.8142 -22.3104 -22.3104 -22.2360 -22.2360 -22.0816 -22.0816 -22.0289 -22.0289 3.7147 3.7147 5.6569 5.6569 6.8846 6.8846 8.1080 8.1080 8.2409 8.2409 9.0675 9.0675 9.8072 9.8072 10.3682 10.3682 10.3745 10.3745 11.0099 11.0099 11.8969 11.8969 12.6473 12.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1650-0.6415 ( 5575 PWs) bands (ev): -88.5302 -88.5302 -88.5269 -88.5269 -88.5224 -88.5224 -88.5223 -88.5223 -46.1360 -46.1360 -46.1028 -46.1028 -22.8963 -22.8963 -22.8326 -22.8325 -22.3270 -22.3270 -22.1887 -22.1886 -22.1206 -22.1206 -22.0159 -22.0159 4.4494 4.4494 5.0576 5.0576 6.2792 6.2792 8.1374 8.1374 8.1971 8.1971 9.8417 9.8417 9.9370 9.9370 10.3523 10.3523 10.3836 10.3836 10.8582 10.8582 11.8955 11.8955 11.9792 11.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1650-0.4666 ( 5570 PWs) bands (ev): -88.5310 -88.5310 -88.5261 -88.5261 -88.5224 -88.5224 -88.5223 -88.5223 -46.1444 -46.1444 -46.0944 -46.0944 -22.9076 -22.9076 -22.8156 -22.8156 -22.3327 -22.3327 -22.1812 -22.1811 -22.1285 -22.1285 -22.0145 -22.0145 3.9695 3.9695 5.5428 5.5428 6.1912 6.1912 8.0866 8.0866 8.7019 8.7019 9.4916 9.4916 9.8104 9.8104 10.2052 10.2052 10.2918 10.2918 11.2231 11.2231 11.4360 11.4360 12.6921 12.6921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9161 0.9161 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1650-0.2916 ( 5581 PWs) bands (ev): -88.5323 -88.5323 -88.5247 -88.5247 -88.5224 -88.5224 -88.5223 -88.5223 -46.1582 -46.1582 -46.0806 -46.0806 -22.9243 -22.9243 -22.7851 -22.7851 -22.3304 -22.3304 -22.2176 -22.2176 -22.0985 -22.0985 -22.0214 -22.0214 3.2698 3.2698 5.8422 5.8422 7.0791 7.0791 8.1073 8.1073 9.0063 9.0063 9.1030 9.1030 9.1397 9.1397 10.1213 10.1213 10.1738 10.1738 10.7813 10.7813 12.3249 12.3249 13.0984 13.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2474-0.1750 ( 5582 PWs) bands (ev): -88.5319 -88.5319 -88.5251 -88.5251 -88.5224 -88.5224 -88.5223 -88.5223 -46.1539 -46.1539 -46.0849 -46.0849 -22.9187 -22.9187 -22.7955 -22.7955 -22.3373 -22.3373 -22.1926 -22.1926 -22.1165 -22.1165 -22.0176 -22.0176 3.7268 3.7268 4.9438 4.9438 8.0554 8.0554 8.0576 8.0576 8.1474 8.1474 9.3290 9.3290 9.3457 9.3457 10.2074 10.2074 10.2158 10.2158 10.4063 10.4063 12.5910 12.5910 12.6086 12.6086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9031 0.9031 0.8336 0.8336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2474 0.0000 ( 5568 PWs) bands (ev): -88.5318 -88.5318 -88.5252 -88.5252 -88.5224 -88.5224 -88.5223 -88.5223 -46.1533 -46.1533 -46.0855 -46.0855 -22.9183 -22.9183 -22.7969 -22.7969 -22.3308 -22.3308 -22.2077 -22.2077 -22.1050 -22.1050 -22.0198 -22.0198 3.5570 3.5570 5.4319 5.4319 7.1486 7.1486 8.1300 8.1300 8.6511 8.6511 9.2906 9.2906 9.4814 9.4814 10.0471 10.0471 10.2117 10.2117 10.7255 10.7255 12.3585 12.3585 12.6463 12.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8714 0.8714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2474 0.1750 ( 5581 PWs) bands (ev): -88.5311 -88.5311 -88.5259 -88.5259 -88.5224 -88.5224 -88.5223 -88.5223 -46.1461 -46.1461 -46.0927 -46.0927 -22.9087 -22.9086 -22.8142 -22.8142 -22.3104 -22.3104 -22.2360 -22.2360 -22.0816 -22.0816 -22.0289 -22.0289 3.7147 3.7147 5.6569 5.6569 6.8846 6.8846 8.1080 8.1080 8.2409 8.2409 9.0675 9.0675 9.8072 9.8072 10.3682 10.3682 10.3745 10.3745 11.0099 11.0099 11.8969 11.8969 12.6473 12.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2474 0.3499 ( 5582 PWs) bands (ev): -88.5299 -88.5299 -88.5272 -88.5272 -88.5224 -88.5224 -88.5223 -88.5223 -46.1338 -46.1338 -46.1051 -46.1051 -22.8903 -22.8903 -22.8409 -22.8409 -22.2796 -22.2796 -22.2677 -22.2677 -22.0546 -22.0546 -22.0481 -22.0481 4.1648 4.1648 5.2312 5.2312 7.2640 7.2640 7.8380 7.8380 8.2871 8.2871 8.2901 8.2901 10.2749 10.2749 10.5846 10.5846 10.5872 10.5872 11.3653 11.3653 11.6029 11.6029 12.4750 12.4750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0611 0.0611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2474-0.6999 ( 5572 PWs) bands (ev): -88.5289 -88.5289 -88.5282 -88.5282 -88.5224 -88.5224 -88.5223 -88.5223 -46.1226 -46.1226 -46.1162 -46.1162 -22.8775 -22.8775 -22.8562 -22.8562 -22.3058 -22.3058 -22.2302 -22.2301 -22.0845 -22.0845 -22.0277 -22.0277 4.7453 4.7453 4.8121 4.8121 6.7155 6.7155 7.6197 7.6197 8.2367 8.2367 9.0367 9.0367 10.4844 10.4844 10.5402 10.5402 10.6731 10.6731 11.1795 11.1795 11.4823 11.4823 12.2842 12.2842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2474-0.5249 ( 5575 PWs) bands (ev): -88.5302 -88.5302 -88.5269 -88.5269 -88.5224 -88.5224 -88.5223 -88.5223 -46.1360 -46.1360 -46.1028 -46.1028 -22.8963 -22.8963 -22.8326 -22.8325 -22.3270 -22.3270 -22.1887 -22.1886 -22.1206 -22.1206 -22.0159 -22.0159 4.4494 4.4494 5.0576 5.0576 6.2792 6.2792 8.1374 8.1374 8.1971 8.1971 9.8417 9.8417 9.9370 9.9370 10.3523 10.3523 10.3836 10.3836 10.8582 10.8582 11.8955 11.8955 11.9792 11.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2474-0.3499 ( 5583 PWs) bands (ev): -88.5313 -88.5313 -88.5257 -88.5257 -88.5224 -88.5224 -88.5223 -88.5223 -46.1477 -46.1477 -46.0911 -46.0911 -22.9112 -22.9112 -22.8092 -22.8092 -22.3362 -22.3362 -22.1775 -22.1775 -22.1303 -22.1303 -22.0151 -22.0151 4.1389 4.1389 4.7526 4.7526 7.0371 7.0371 8.0626 8.0626 8.9776 8.9776 9.2932 9.2932 9.4866 9.4866 10.0627 10.0627 10.2666 10.2666 10.7279 10.7279 12.0775 12.0775 12.4670 12.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1071 0.1071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.0000-0.1750 ( 5570 PWs) bands (ev): -88.5332 -88.5332 -88.5239 -88.5239 -88.5224 -88.5224 -88.5223 -88.5223 -46.1672 -46.1672 -46.0715 -46.0715 -22.9350 -22.9350 -22.7614 -22.7614 -22.3162 -22.3162 -22.2581 -22.2581 -22.0706 -22.0706 -22.0336 -22.0336 2.7852 2.7852 6.5333 6.5333 7.4917 7.4917 8.2823 8.2823 8.4956 8.4956 8.8552 8.8552 9.0689 9.0689 10.0343 10.0343 10.0646 10.0646 10.6939 10.6939 12.7177 12.7177 13.1857 13.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2474-0.1750 ( 5570 PWs) bands (ev): -88.5332 -88.5332 -88.5239 -88.5239 -88.5223 -88.5223 -88.5223 -88.5223 -46.1672 -46.1672 -46.0715 -46.0715 -22.9350 -22.9350 -22.7614 -22.7614 -22.3162 -22.3162 -22.2582 -22.2581 -22.0706 -22.0706 -22.0336 -22.0336 2.7852 2.7852 6.5332 6.5332 7.4917 7.4917 8.2823 8.2823 8.4956 8.4956 8.8552 8.8552 9.0689 9.0689 10.0344 10.0344 10.0646 10.0646 10.6939 10.6939 12.7177 12.7177 13.1857 13.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2474-0.0000 ( 5603 PWs) bands (ev): -88.5336 -88.5336 -88.5236 -88.5236 -88.5223 -88.5223 -88.5223 -88.5223 -46.1716 -46.1716 -46.0671 -46.0671 -22.9401 -22.9401 -22.7484 -22.7484 -22.3190 -22.3190 -22.2632 -22.2632 -22.0691 -22.0691 -22.0338 -22.0338 2.5958 2.5958 6.8751 6.8751 7.5017 7.5017 8.2468 8.2468 8.7320 8.7320 8.7489 8.7489 8.8927 8.8927 9.9500 9.9500 9.9823 9.9823 10.6089 10.6089 12.8701 12.8701 13.2401 13.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.0000 0.3499 ( 5585 PWs) bands (ev): -88.5320 -88.5320 -88.5250 -88.5250 -88.5224 -88.5224 -88.5223 -88.5223 -46.1556 -46.1556 -46.0832 -46.0832 -22.9211 -22.9211 -22.7918 -22.7918 -22.3216 -22.3216 -22.2293 -22.2293 -22.0891 -22.0891 -22.0249 -22.0249 3.3263 3.3263 6.0377 6.0377 6.8476 6.8476 7.9732 7.9732 8.8912 8.8912 9.0798 9.0798 9.4035 9.4035 10.1702 10.1702 10.2251 10.2251 10.8667 10.8667 12.1785 12.1785 13.0207 13.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.7169 0.7169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2474 0.3499 ( 5585 PWs) bands (ev): -88.5320 -88.5320 -88.5251 -88.5251 -88.5223 -88.5223 -88.5223 -88.5223 -46.1556 -46.1556 -46.0832 -46.0832 -22.9211 -22.9211 -22.7918 -22.7918 -22.3216 -22.3216 -22.2293 -22.2293 -22.0891 -22.0891 -22.0249 -22.0249 3.3263 3.3263 6.0377 6.0377 6.8476 6.8476 7.9732 7.9732 8.8912 8.8912 9.0798 9.0798 9.4035 9.4035 10.1702 10.1702 10.2251 10.2251 10.8667 10.8667 12.1785 12.1785 13.0207 13.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.7169 0.7169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.0000-0.6999 ( 5589 PWs) bands (ev): -88.5307 -88.5307 -88.5263 -88.5263 -88.5224 -88.5224 -88.5223 -88.5223 -46.1422 -46.1422 -46.0967 -46.0967 -22.9044 -22.9044 -22.8206 -22.8206 -22.3303 -22.3303 -22.1867 -22.1867 -22.1229 -22.1229 -22.0155 -22.0155 4.1135 4.1135 5.2509 5.2509 6.4861 6.4861 7.7340 7.7340 8.9872 8.9872 9.4544 9.4544 9.8224 9.8224 10.2007 10.2007 10.3044 10.3044 10.9821 10.9821 11.6894 11.6894 12.4763 12.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2474-0.6999 ( 5589 PWs) bands (ev): -88.5307 -88.5307 -88.5263 -88.5263 -88.5224 -88.5224 -88.5223 -88.5223 -46.1422 -46.1422 -46.0967 -46.0967 -22.9044 -22.9044 -22.8206 -22.8206 -22.3303 -22.3303 -22.1867 -22.1867 -22.1229 -22.1229 -22.0155 -22.0155 4.1135 4.1135 5.2509 5.2509 6.4861 6.4861 7.7340 7.7340 8.9872 8.9872 9.4544 9.4544 9.8224 9.8224 10.2007 10.2007 10.3044 10.3044 10.9821 10.9821 11.6894 11.6894 12.4763 12.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0825-0.2333 ( 5568 PWs) bands (ev): -88.5318 -88.5318 -88.5252 -88.5252 -88.5224 -88.5224 -88.5223 -88.5223 -46.1533 -46.1533 -46.0855 -46.0855 -22.9183 -22.9183 -22.7969 -22.7969 -22.3308 -22.3308 -22.2077 -22.2077 -22.1050 -22.1050 -22.0198 -22.0198 3.5570 3.5570 5.4319 5.4319 7.1486 7.1486 8.1300 8.1300 8.6511 8.6511 9.2906 9.2906 9.4814 9.4814 10.0471 10.0471 10.2117 10.2117 10.7255 10.7255 12.3585 12.3585 12.6463 12.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8714 0.8714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3299-0.2333 ( 5568 PWs) bands (ev): -88.5318 -88.5318 -88.5253 -88.5253 -88.5223 -88.5223 -88.5223 -88.5223 -46.1533 -46.1533 -46.0855 -46.0855 -22.9183 -22.9183 -22.7969 -22.7969 -22.3308 -22.3308 -22.2077 -22.2077 -22.1050 -22.1050 -22.0198 -22.0198 3.5570 3.5570 5.4319 5.4319 7.1487 7.1487 8.1300 8.1300 8.6511 8.6511 9.2906 9.2906 9.4814 9.4814 10.0471 10.0471 10.2117 10.2117 10.7255 10.7255 12.3585 12.3585 12.6463 12.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8714 0.8714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0825-0.0583 ( 5581 PWs) bands (ev): -88.5323 -88.5323 -88.5248 -88.5248 -88.5224 -88.5224 -88.5223 -88.5223 -46.1582 -46.1582 -46.0806 -46.0806 -22.9243 -22.9243 -22.7851 -22.7851 -22.3304 -22.3304 -22.2176 -22.2176 -22.0985 -22.0985 -22.0214 -22.0214 3.2698 3.2698 5.8422 5.8422 7.0791 7.0791 8.1073 8.1073 9.0063 9.0063 9.1030 9.1030 9.1397 9.1397 10.1212 10.1212 10.1738 10.1738 10.7813 10.7813 12.3249 12.3249 13.0984 13.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3299-0.0583 ( 5581 PWs) bands (ev): -88.5323 -88.5323 -88.5249 -88.5249 -88.5223 -88.5223 -88.5223 -88.5223 -46.1582 -46.1582 -46.0806 -46.0806 -22.9243 -22.9243 -22.7851 -22.7851 -22.3304 -22.3304 -22.2177 -22.2176 -22.0985 -22.0985 -22.0214 -22.0214 3.2698 3.2698 5.8422 5.8422 7.0791 7.0791 8.1073 8.1073 9.0063 9.0063 9.1030 9.1030 9.1397 9.1397 10.1212 10.1212 10.1738 10.1738 10.7813 10.7813 12.3249 12.3249 13.0984 13.0985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0825 0.1166 ( 5585 PWs) bands (ev): -88.5320 -88.5320 -88.5250 -88.5250 -88.5224 -88.5224 -88.5223 -88.5223 -46.1556 -46.1556 -46.0832 -46.0832 -22.9211 -22.9211 -22.7918 -22.7918 -22.3216 -22.3216 -22.2293 -22.2293 -22.0891 -22.0891 -22.0249 -22.0249 3.3263 3.3263 6.0377 6.0377 6.8476 6.8476 7.9732 7.9732 8.8912 8.8912 9.0798 9.0798 9.4035 9.4035 10.1702 10.1702 10.2251 10.2251 10.8667 10.8667 12.1785 12.1785 13.0206 13.0206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.7169 0.7169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3299 0.1166 ( 5585 PWs) bands (ev): -88.5320 -88.5320 -88.5251 -88.5251 -88.5223 -88.5223 -88.5223 -88.5223 -46.1556 -46.1556 -46.0832 -46.0832 -22.9211 -22.9211 -22.7918 -22.7918 -22.3216 -22.3216 -22.2293 -22.2293 -22.0891 -22.0891 -22.0249 -22.0249 3.3263 3.3263 6.0377 6.0377 6.8476 6.8476 7.9732 7.9732 8.8912 8.8912 9.0798 9.0798 9.4035 9.4035 10.1702 10.1702 10.2251 10.2251 10.8667 10.8667 12.1785 12.1785 13.0206 13.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.7170 0.7169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0825 0.2916 ( 5581 PWs) bands (ev): -88.5311 -88.5311 -88.5260 -88.5260 -88.5224 -88.5224 -88.5223 -88.5223 -46.1461 -46.1461 -46.0927 -46.0927 -22.9087 -22.9086 -22.8142 -22.8142 -22.3104 -22.3104 -22.2360 -22.2360 -22.0816 -22.0816 -22.0289 -22.0289 3.7147 3.7147 5.6569 5.6569 6.8846 6.8846 8.1080 8.1080 8.2409 8.2409 9.0675 9.0675 9.8071 9.8071 10.3682 10.3682 10.3745 10.3745 11.0099 11.0099 11.8969 11.8969 12.6473 12.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3299 0.2916 ( 5581 PWs) bands (ev): -88.5311 -88.5311 -88.5260 -88.5260 -88.5223 -88.5223 -88.5223 -88.5223 -46.1461 -46.1461 -46.0927 -46.0927 -22.9087 -22.9086 -22.8142 -22.8142 -22.3104 -22.3104 -22.2360 -22.2360 -22.0816 -22.0816 -22.0289 -22.0289 3.7147 3.7147 5.6569 5.6569 6.8846 6.8846 8.1080 8.1080 8.2409 8.2409 9.0675 9.0675 9.8072 9.8072 10.3682 10.3682 10.3745 10.3745 11.0099 11.0099 11.8969 11.8969 12.6473 12.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0825-0.7582 ( 5591 PWs) bands (ev): -88.5298 -88.5298 -88.5273 -88.5273 -88.5224 -88.5224 -88.5223 -88.5223 -46.1323 -46.1323 -46.1065 -46.1065 -22.8907 -22.8907 -22.8403 -22.8403 -22.3163 -22.3163 -22.2136 -22.2135 -22.0990 -22.0990 -22.0216 -22.0215 4.3422 4.3422 5.2530 5.2530 6.6540 6.6540 7.2210 7.2210 8.9747 8.9747 9.0518 9.0518 10.1884 10.1884 10.4277 10.4277 10.5596 10.5596 11.2948 11.2948 11.4086 11.4086 12.2673 12.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9740 0.9740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3299-0.7582 ( 5591 PWs) bands (ev): -88.5298 -88.5298 -88.5273 -88.5273 -88.5223 -88.5223 -88.5223 -88.5223 -46.1323 -46.1323 -46.1065 -46.1065 -22.8907 -22.8907 -22.8403 -22.8403 -22.3163 -22.3163 -22.2136 -22.2135 -22.0990 -22.0990 -22.0216 -22.0215 4.3422 4.3422 5.2530 5.2530 6.6540 6.6540 7.2210 7.2210 8.9747 8.9747 9.0518 9.0518 10.1884 10.1884 10.4277 10.4277 10.5596 10.5596 11.2948 11.2948 11.4086 11.4086 12.2673 12.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9740 0.9740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0825-0.5832 ( 5576 PWs) bands (ev): -88.5294 -88.5294 -88.5276 -88.5276 -88.5224 -88.5224 -88.5223 -88.5223 -46.1284 -46.1284 -46.1105 -46.1105 -22.8876 -22.8876 -22.8442 -22.8442 -22.3265 -22.3265 -22.1812 -22.1812 -22.1277 -22.1276 -22.0145 -22.0145 4.6884 4.6884 5.0851 5.0851 6.1993 6.1993 7.1904 7.1904 9.0138 9.0138 9.6902 9.6902 10.1078 10.1078 10.2854 10.2854 10.6407 10.6407 10.9136 10.9136 11.6865 11.6865 12.1720 12.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0293 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3299-0.5832 ( 5576 PWs) bands (ev): -88.5294 -88.5294 -88.5277 -88.5277 -88.5223 -88.5223 -88.5223 -88.5223 -46.1284 -46.1284 -46.1105 -46.1105 -22.8876 -22.8876 -22.8442 -22.8442 -22.3265 -22.3265 -22.1812 -22.1812 -22.1277 -22.1276 -22.0145 -22.0145 4.6884 4.6884 5.0851 5.0851 6.1993 6.1993 7.1904 7.1904 9.0138 9.0138 9.6902 9.6902 10.1078 10.1078 10.2854 10.2854 10.6407 10.6407 10.9136 10.9136 11.6865 11.6865 12.1720 12.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0825-0.4082 ( 5589 PWs) bands (ev): -88.5308 -88.5308 -88.5263 -88.5263 -88.5224 -88.5224 -88.5223 -88.5223 -46.1422 -46.1422 -46.0967 -46.0967 -22.9045 -22.9044 -22.8206 -22.8206 -22.3303 -22.3303 -22.1867 -22.1867 -22.1229 -22.1229 -22.0155 -22.0155 4.1135 4.1135 5.2509 5.2509 6.4861 6.4861 7.7340 7.7340 8.9872 8.9872 9.4544 9.4544 9.8224 9.8224 10.2007 10.2007 10.3044 10.3044 10.9821 10.9821 11.6894 11.6894 12.4763 12.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3299-0.4082 ( 5589 PWs) bands (ev): -88.5307 -88.5307 -88.5264 -88.5264 -88.5223 -88.5223 -88.5223 -88.5223 -46.1422 -46.1422 -46.0967 -46.0967 -22.9044 -22.9044 -22.8206 -22.8206 -22.3303 -22.3303 -22.1867 -22.1867 -22.1229 -22.1229 -22.0155 -22.0155 4.1135 4.1135 5.2509 5.2509 6.4861 6.4861 7.7340 7.7340 8.9872 8.9872 9.4544 9.4544 9.8224 9.8224 10.2007 10.2007 10.3044 10.3044 10.9821 10.9821 11.6894 11.6894 12.4763 12.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4124 0.1166 ( 5583 PWs) bands (ev): -88.5313 -88.5313 -88.5257 -88.5257 -88.5224 -88.5224 -88.5223 -88.5223 -46.1477 -46.1477 -46.0911 -46.0911 -22.9112 -22.9112 -22.8092 -22.8092 -22.3362 -22.3362 -22.1775 -22.1775 -22.1303 -22.1303 -22.0151 -22.0151 4.1389 4.1389 4.7526 4.7526 7.0371 7.0371 8.0626 8.0626 8.9776 8.9776 9.2932 9.2932 9.4866 9.4866 10.0627 10.0627 10.2666 10.2666 10.7279 10.7279 12.0775 12.0775 12.4670 12.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1071 0.1071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5714 0.1650 0.1166 ( 5583 PWs) bands (ev): -88.5313 -88.5313 -88.5259 -88.5259 -88.5223 -88.5223 -88.5223 -88.5223 -46.1477 -46.1477 -46.0911 -46.0911 -22.9112 -22.9112 -22.8092 -22.8092 -22.3362 -22.3362 -22.1775 -22.1775 -22.1303 -22.1303 -22.0151 -22.0151 4.1389 4.1389 4.7526 4.7526 7.0371 7.0371 8.0626 8.0626 8.9776 8.9776 9.2932 9.2932 9.4866 9.4866 10.0627 10.0627 10.2666 10.2666 10.7279 10.7279 12.0775 12.0775 12.4670 12.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1071 0.1071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4124 0.4666 ( 5589 PWs) bands (ev): -88.5308 -88.5308 -88.5263 -88.5263 -88.5224 -88.5224 -88.5223 -88.5223 -46.1422 -46.1422 -46.0967 -46.0967 -22.9045 -22.9044 -22.8206 -22.8206 -22.3303 -22.3303 -22.1867 -22.1867 -22.1229 -22.1229 -22.0155 -22.0155 4.1135 4.1135 5.2509 5.2509 6.4861 6.4861 7.7340 7.7340 8.9872 8.9872 9.4544 9.4544 9.8224 9.8224 10.2007 10.2007 10.3044 10.3044 10.9821 10.9821 11.6894 11.6894 12.4763 12.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5714 0.1650 0.4666 ( 5589 PWs) bands (ev): -88.5307 -88.5307 -88.5264 -88.5264 -88.5224 -88.5224 -88.5223 -88.5223 -46.1422 -46.1422 -46.0967 -46.0967 -22.9044 -22.9044 -22.8206 -22.8206 -22.3303 -22.3303 -22.1867 -22.1867 -22.1229 -22.1229 -22.0155 -22.0155 4.1135 4.1135 5.2509 5.2509 6.4861 6.4861 7.7340 7.7340 8.9872 8.9872 9.4544 9.4544 9.8224 9.8224 10.2007 10.2007 10.3044 10.3044 10.9821 10.9821 11.6894 11.6894 12.4763 12.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4124 0.6415 ( 5591 PWs) bands (ev): -88.5298 -88.5298 -88.5273 -88.5273 -88.5224 -88.5224 -88.5223 -88.5223 -46.1323 -46.1323 -46.1065 -46.1065 -22.8907 -22.8907 -22.8403 -22.8403 -22.3163 -22.3163 -22.2136 -22.2135 -22.0990 -22.0990 -22.0216 -22.0215 4.3422 4.3422 5.2530 5.2530 6.6540 6.6540 7.2210 7.2210 8.9747 8.9747 9.0518 9.0518 10.1884 10.1884 10.4277 10.4277 10.5596 10.5596 11.2948 11.2948 11.4086 11.4086 12.2673 12.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9740 0.9740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5714 0.1650 0.6415 ( 5591 PWs) bands (ev): -88.5298 -88.5298 -88.5273 -88.5273 -88.5223 -88.5223 -88.5223 -88.5223 -46.1323 -46.1323 -46.1065 -46.1065 -22.8907 -22.8907 -22.8403 -22.8403 -22.3163 -22.3163 -22.2136 -22.2135 -22.0990 -22.0990 -22.0216 -22.0215 4.3422 4.3422 5.2530 5.2530 6.6540 6.6540 7.2210 7.2210 8.9747 8.9747 9.0518 9.0518 10.1884 10.1884 10.4277 10.4277 10.5596 10.5596 11.2948 11.2948 11.4086 11.4086 12.2673 12.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9740 0.9740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4124-0.4082 ( 5572 PWs) bands (ev): -88.5288 -88.5288 -88.5283 -88.5283 -88.5224 -88.5224 -88.5223 -88.5223 -46.1226 -46.1226 -46.1162 -46.1162 -22.8775 -22.8775 -22.8562 -22.8562 -22.3058 -22.3058 -22.2302 -22.2301 -22.0845 -22.0845 -22.0277 -22.0277 4.7454 4.7454 4.8121 4.8121 6.7155 6.7155 7.6197 7.6197 8.2367 8.2367 9.0367 9.0367 10.4844 10.4844 10.5402 10.5402 10.6731 10.6731 11.1795 11.1795 11.4823 11.4823 12.2842 12.2843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5774 0.0583 ( 5575 PWs) bands (ev): -88.5302 -88.5302 -88.5269 -88.5269 -88.5224 -88.5224 -88.5223 -88.5223 -46.1360 -46.1360 -46.1028 -46.1028 -22.8963 -22.8963 -22.8326 -22.8325 -22.3270 -22.3270 -22.1887 -22.1886 -22.1206 -22.1206 -22.0159 -22.0159 4.4494 4.4494 5.0576 5.0576 6.2792 6.2792 8.1374 8.1374 8.1971 8.1971 9.8417 9.8417 9.9370 9.9370 10.3523 10.3523 10.3836 10.3836 10.8582 10.8582 11.8955 11.8955 11.9792 11.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7143 0.0825 0.0583 ( 5575 PWs) bands (ev): -88.5301 -88.5301 -88.5270 -88.5270 -88.5223 -88.5223 -88.5223 -88.5223 -46.1360 -46.1360 -46.1028 -46.1028 -22.8963 -22.8963 -22.8326 -22.8325 -22.3270 -22.3270 -22.1887 -22.1886 -22.1206 -22.1206 -22.0159 -22.0159 4.4494 4.4494 5.0576 5.0576 6.2792 6.2792 8.1374 8.1374 8.1971 8.1971 9.8417 9.8417 9.9370 9.9370 10.3523 10.3523 10.3836 10.3836 10.8582 10.8582 11.8955 11.8955 11.9792 11.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5774 0.2333 ( 5589 PWs) bands (ev): -88.5308 -88.5308 -88.5263 -88.5263 -88.5223 -88.5223 -88.5223 -88.5223 -46.1422 -46.1422 -46.0967 -46.0967 -22.9044 -22.9044 -22.8206 -22.8206 -22.3303 -22.3303 -22.1867 -22.1867 -22.1229 -22.1229 -22.0155 -22.0155 4.1135 4.1135 5.2509 5.2509 6.4861 6.4861 7.7340 7.7340 8.9872 8.9872 9.4544 9.4544 9.8224 9.8224 10.2007 10.2007 10.3044 10.3044 10.9821 10.9821 11.6894 11.6894 12.4763 12.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7143 0.0825 0.2333 ( 5589 PWs) bands (ev): -88.5307 -88.5307 -88.5264 -88.5264 -88.5224 -88.5224 -88.5223 -88.5223 -46.1422 -46.1422 -46.0967 -46.0967 -22.9044 -22.9044 -22.8206 -22.8206 -22.3303 -22.3303 -22.1867 -22.1867 -22.1229 -22.1229 -22.0155 -22.0155 4.1135 4.1135 5.2509 5.2509 6.4861 6.4861 7.7340 7.7340 8.9872 8.9872 9.4544 9.4544 9.8224 9.8224 10.2007 10.2007 10.3044 10.3044 10.9821 10.9821 11.6894 11.6894 12.4763 12.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7143 0.0825 0.4082 ( 5570 PWs) bands (ev): -88.5309 -88.5309 -88.5262 -88.5262 -88.5223 -88.5223 -88.5223 -88.5223 -46.1444 -46.1444 -46.0944 -46.0944 -22.9076 -22.9076 -22.8156 -22.8156 -22.3327 -22.3327 -22.1812 -22.1811 -22.1285 -22.1285 -22.0145 -22.0145 3.9695 3.9695 5.5428 5.5428 6.1912 6.1912 8.0866 8.0866 8.7019 8.7019 9.4916 9.4916 9.8104 9.8104 10.2052 10.2052 10.2918 10.2918 11.2231 11.2231 11.4360 11.4360 12.6921 12.6921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9161 0.9161 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5774-0.2916 ( 5576 PWs) bands (ev): -88.5294 -88.5294 -88.5277 -88.5277 -88.5224 -88.5224 -88.5223 -88.5223 -46.1284 -46.1284 -46.1105 -46.1105 -22.8876 -22.8876 -22.8442 -22.8442 -22.3265 -22.3265 -22.1812 -22.1812 -22.1277 -22.1276 -22.0145 -22.0145 4.6884 4.6884 5.0851 5.0851 6.1993 6.1993 7.1904 7.1904 9.0138 9.0138 9.6902 9.6902 10.1078 10.1078 10.2854 10.2854 10.6407 10.6407 10.9136 10.9136 11.6865 11.6865 12.1720 12.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7143 0.0825-0.2916 ( 5576 PWs) bands (ev): -88.5294 -88.5294 -88.5277 -88.5277 -88.5223 -88.5223 -88.5223 -88.5223 -46.1284 -46.1284 -46.1105 -46.1105 -22.8876 -22.8876 -22.8442 -22.8442 -22.3265 -22.3265 -22.1812 -22.1812 -22.1277 -22.1276 -22.0145 -22.0145 4.6884 4.6884 5.0851 5.0851 6.1993 6.1993 7.1904 7.1904 9.0138 9.0138 9.6902 9.6902 10.1078 10.1078 10.2854 10.2854 10.6407 10.6407 10.9136 10.9136 11.6865 11.6865 12.1720 12.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2377 ev ! total energy = -348.60177001 Ry Harris-Foulkes estimate = -348.60177002 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.52529347 Ry hartree contribution = 74.50139542 Ry xc contribution = -51.61023940 Ry ewald contribution = -212.96718138 Ry smearing contrib. (-TS) = -0.00045118 Ry convergence has been achieved in 11 iterations Writing output data file TiBe2.save init_run : 3.57s CPU 3.71s WALL ( 1 calls) electrons : 175.60s CPU 177.86s WALL ( 1 calls) Called by init_run: wfcinit : 3.37s CPU 3.47s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 155.49s CPU 157.45s WALL ( 11 calls) sum_band : 19.41s CPU 19.68s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.17s CPU 0.16s WALL ( 12 calls) newd : 0.36s CPU 0.37s WALL ( 12 calls) mix_rho : 0.08s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.31s WALL ( 2300 calls) cegterg : 150.74s CPU 152.28s WALL ( 1100 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.41s WALL ( 1100 calls) addusdens : 0.16s CPU 0.16s WALL ( 11 calls) Called by *egterg: h_psi : 102.26s CPU 103.36s WALL ( 6325 calls) s_psi : 2.04s CPU 2.13s WALL ( 6325 calls) g_psi : 0.20s CPU 0.21s WALL ( 5125 calls) cdiaghg : 34.65s CPU 35.16s WALL ( 6225 calls) cegterg:over : 4.45s CPU 4.43s WALL ( 5125 calls) cegterg:upda : 4.86s CPU 4.78s WALL ( 5125 calls) cegterg:last : 1.56s CPU 1.51s WALL ( 1257 calls) cdiaghg:chol : 2.10s CPU 2.04s WALL ( 6225 calls) cdiaghg:inve : 1.32s CPU 1.24s WALL ( 6225 calls) cdiaghg:para : 1.93s CPU 1.97s WALL ( 12450 calls) Called by h_psi: h_psi:vloc : 92.98s CPU 94.01s WALL ( 6325 calls) h_psi:vnl : 9.02s CPU 9.03s WALL ( 6325 calls) add_vuspsi : 4.37s CPU 4.23s WALL ( 6325 calls) General routines calbec : 5.95s CPU 6.12s WALL ( 7425 calls) fft : 0.32s CPU 0.33s WALL ( 355 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 96.83s CPU 98.02s WALL ( 760960 calls) interpolate : 0.12s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 30.65s CPU 30.99s WALL ( 761407 calls) PWSCF : 3m 4.57s CPU 3m10.01s WALL This run was terminated on: 14:26:53 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=