Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 1:27 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 80 22 2789 2789 417 Max 81 81 23 2792 2792 421 Sum 2897 2897 815 100471 100471 15083 bravais-lattice index = 14 lattice parameter (alat) = 10.2630 a.u. unit-cell volume = 710.8931 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.263012 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.545140 celldm(5)= 0.545140 celldm(6)= 0.545140 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.545140 0.838345 0.000000 ) a(3) = ( 0.545140 0.295776 0.784435 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.650258 -0.449762 ) b(2) = ( 0.000000 1.192827 -0.449762 ) b(3) = ( 0.000000 0.000000 1.274803 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) F 7.00 18.99840 F( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2124671), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4249342), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6374013), wk = 0.0046296 k( 5) = ( 0.0000000 0.1988044 -0.0749604), wk = 0.0092593 k( 6) = ( 0.0000000 0.1988044 0.1375067), wk = 0.0092593 k( 7) = ( 0.0000000 0.1988044 0.3499738), wk = 0.0092593 k( 8) = ( 0.0000000 0.1988044 -0.7123617), wk = 0.0092593 k( 9) = ( 0.0000000 0.1988044 -0.4998946), wk = 0.0092593 k( 10) = ( 0.0000000 0.1988044 -0.2874275), wk = 0.0092593 k( 11) = ( 0.0000000 0.3976088 -0.1499208), wk = 0.0092593 k( 12) = ( 0.0000000 0.3976088 0.0625463), wk = 0.0092593 k( 13) = ( 0.0000000 0.3976088 0.2750133), wk = 0.0092593 k( 14) = ( 0.0000000 0.3976088 -0.7873221), wk = 0.0092593 k( 15) = ( 0.0000000 0.3976088 -0.5748550), wk = 0.0092593 k( 16) = ( 0.0000000 0.3976088 -0.3623879), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5964133 0.2248812), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5964133 0.4373483), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5964133 0.6498154), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5964133 -0.4125200), wk = 0.0046296 k( 21) = ( 0.1666667 -0.1083763 -0.0749604), wk = 0.0092593 k( 22) = ( 0.1666667 -0.1083763 0.1375067), wk = 0.0092593 k( 23) = ( 0.1666667 -0.1083763 0.3499738), wk = 0.0092593 k( 24) = ( 0.1666667 -0.1083763 -0.7123617), wk = 0.0092593 k( 25) = ( 0.1666667 -0.1083763 -0.4998946), wk = 0.0092593 k( 26) = ( 0.1666667 -0.1083763 -0.2874275), wk = 0.0092593 k( 27) = ( 0.1666667 0.0904281 -0.1499208), wk = 0.0092593 k( 28) = ( 0.1666667 0.0904281 0.0625463), wk = 0.0092593 k( 29) = ( 0.1666667 0.0904281 0.2750133), wk = 0.0092593 k( 30) = ( 0.1666667 0.0904281 -0.7873221), wk = 0.0092593 k( 31) = ( 0.1666667 0.0904281 -0.5748550), wk = 0.0092593 k( 32) = ( 0.1666667 0.0904281 -0.3623879), wk = 0.0092593 k( 33) = ( 0.1666667 0.2892326 -0.2248812), wk = 0.0092593 k( 34) = ( 0.1666667 0.2892326 -0.0124142), wk = 0.0092593 k( 35) = ( 0.1666667 0.2892326 0.2000529), wk = 0.0092593 k( 36) = ( 0.1666667 0.2892326 -0.8622825), wk = 0.0092593 k( 37) = ( 0.1666667 0.2892326 -0.6498154), wk = 0.0092593 k( 38) = ( 0.1666667 0.2892326 -0.4373483), wk = 0.0092593 k( 39) = ( 0.1666667 -0.7047895 0.1499208), wk = 0.0092593 k( 40) = ( 0.1666667 -0.7047895 0.3623879), wk = 0.0092593 k( 41) = ( 0.1666667 -0.7047895 0.5748550), wk = 0.0092593 k( 42) = ( 0.1666667 -0.7047895 -0.4874804), wk = 0.0092593 k( 43) = ( 0.1666667 -0.7047895 -0.2750133), wk = 0.0092593 k( 44) = ( 0.1666667 -0.7047895 -0.0625463), wk = 0.0092593 k( 45) = ( 0.1666667 -0.5059851 0.0749604), wk = 0.0092593 k( 46) = ( 0.1666667 -0.5059851 0.2874275), wk = 0.0092593 k( 47) = ( 0.1666667 -0.5059851 0.4998946), wk = 0.0092593 k( 48) = ( 0.1666667 -0.5059851 -0.5624408), wk = 0.0092593 k( 49) = ( 0.1666667 -0.5059851 -0.3499738), wk = 0.0092593 k( 50) = ( 0.1666667 -0.5059851 -0.1375067), wk = 0.0092593 k( 51) = ( 0.1666667 -0.3071807 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.3071807 0.2124671), wk = 0.0092593 k( 53) = ( 0.1666667 -0.3071807 0.4249342), wk = 0.0092593 k( 54) = ( 0.1666667 -0.3071807 -0.6374013), wk = 0.0092593 k( 55) = ( 0.1666667 -0.3071807 -0.4249342), wk = 0.0092593 k( 56) = ( 0.1666667 -0.3071807 -0.2124671), wk = 0.0092593 k( 57) = ( 0.3333333 -0.2167526 -0.1499208), wk = 0.0092593 k( 58) = ( 0.3333333 -0.2167526 0.0625463), wk = 0.0092593 k( 59) = ( 0.3333333 -0.2167526 0.2750133), wk = 0.0092593 k( 60) = ( 0.3333333 -0.2167526 -0.7873221), wk = 0.0092593 k( 61) = ( 0.3333333 -0.2167526 -0.5748550), wk = 0.0092593 k( 62) = ( 0.3333333 -0.2167526 -0.3623879), wk = 0.0092593 k( 63) = ( 0.3333333 -0.0179482 -0.2248812), wk = 0.0092593 k( 64) = ( 0.3333333 -0.0179482 -0.0124142), wk = 0.0092593 k( 65) = ( 0.3333333 -0.0179482 0.2000529), wk = 0.0092593 k( 66) = ( 0.3333333 -0.0179482 -0.8622825), wk = 0.0092593 k( 67) = ( 0.3333333 -0.0179482 -0.6498154), wk = 0.0092593 k( 68) = ( 0.3333333 -0.0179482 -0.4373483), wk = 0.0092593 k( 69) = ( 0.3333333 0.1808563 -0.2998417), wk = 0.0092593 k( 70) = ( 0.3333333 0.1808563 -0.0873746), wk = 0.0092593 k( 71) = ( 0.3333333 0.1808563 0.1250925), wk = 0.0092593 k( 72) = ( 0.3333333 0.1808563 -0.9372429), wk = 0.0092593 k( 73) = ( 0.3333333 0.1808563 -0.7247758), wk = 0.0092593 k( 74) = ( 0.3333333 0.1808563 -0.5123088), wk = 0.0092593 k( 75) = ( 0.3333333 -0.8131658 0.0749604), wk = 0.0092593 k( 76) = ( 0.3333333 -0.8131658 0.2874275), wk = 0.0092593 k( 77) = ( 0.3333333 -0.8131658 0.4998946), wk = 0.0092593 k( 78) = ( 0.3333333 -0.8131658 -0.5624408), wk = 0.0092593 k( 79) = ( 0.3333333 -0.8131658 -0.3499738), wk = 0.0092593 k( 80) = ( 0.3333333 -0.8131658 -0.1375067), wk = 0.0092593 k( 81) = ( 0.3333333 -0.6143614 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.6143614 0.2124671), wk = 0.0092593 k( 83) = ( 0.3333333 -0.6143614 0.4249342), wk = 0.0092593 k( 84) = ( 0.3333333 -0.6143614 -0.6374013), wk = 0.0092593 k( 85) = ( 0.3333333 -0.6143614 -0.4249342), wk = 0.0092593 k( 86) = ( 0.3333333 -0.6143614 -0.2124671), wk = 0.0092593 k( 87) = ( 0.3333333 -0.4155570 -0.0749604), wk = 0.0092593 k( 88) = ( 0.3333333 -0.4155570 0.1375067), wk = 0.0092593 k( 89) = ( 0.3333333 -0.4155570 0.3499738), wk = 0.0092593 k( 90) = ( 0.3333333 -0.4155570 -0.7123617), wk = 0.0092593 k( 91) = ( 0.3333333 -0.4155570 -0.4998946), wk = 0.0092593 k( 92) = ( 0.3333333 -0.4155570 -0.2874275), wk = 0.0092593 k( 93) = ( -0.5000000 0.3251289 0.2248812), wk = 0.0046296 k( 94) = ( -0.5000000 0.3251289 0.4373483), wk = 0.0092593 k( 95) = ( -0.5000000 0.3251289 0.6498154), wk = 0.0092593 k( 96) = ( -0.5000000 0.3251289 -0.4125200), wk = 0.0046296 k( 97) = ( -0.5000000 0.5239333 0.1499208), wk = 0.0092593 k( 98) = ( -0.5000000 0.5239333 0.3623879), wk = 0.0092593 k( 99) = ( -0.5000000 0.5239333 0.5748550), wk = 0.0092593 k( 100) = ( -0.5000000 0.5239333 -0.4874804), wk = 0.0092593 k( 101) = ( -0.5000000 0.5239333 -0.2750133), wk = 0.0092593 k( 102) = ( -0.5000000 0.5239333 -0.0625463), wk = 0.0092593 k( 103) = ( -0.5000000 0.7227377 0.0749604), wk = 0.0092593 k( 104) = ( -0.5000000 0.7227377 0.2874275), wk = 0.0092593 k( 105) = ( -0.5000000 0.7227377 0.4998946), wk = 0.0092593 k( 106) = ( -0.5000000 0.7227377 -0.5624408), wk = 0.0092593 k( 107) = ( -0.5000000 0.7227377 -0.3499738), wk = 0.0092593 k( 108) = ( -0.5000000 0.7227377 -0.1375067), wk = 0.0092593 k( 109) = ( -0.5000000 -0.2712844 0.4497625), wk = 0.0046296 k( 110) = ( -0.5000000 -0.2712844 0.6622296), wk = 0.0092593 k( 111) = ( -0.5000000 -0.2712844 0.8746967), wk = 0.0092593 k( 112) = ( -0.5000000 -0.2712844 -0.1876388), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 100471 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 710, 60) NL pseudopotentials 0.72 Mb ( 355, 132) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2792) G-vector shells 0.02 Mb ( 2277) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.60 Mb ( 710, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.24 Mb ( 132, 2, 60) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 49.99481, renormalised to 50.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 111.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 40.3 secs total energy = -326.99419296 Ry Harris-Foulkes estimate = -327.88572152 Ry estimated scf accuracy < 1.19465529 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 2.3 total cpu time spent up to now is 73.1 secs total energy = -327.30811248 Ry Harris-Foulkes estimate = -327.82944750 Ry estimated scf accuracy < 1.03118698 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 2.0 total cpu time spent up to now is 102.7 secs total energy = -327.52670934 Ry Harris-Foulkes estimate = -327.52791113 Ry estimated scf accuracy < 0.00565767 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 5.0 total cpu time spent up to now is 144.6 secs total energy = -327.52828346 Ry Harris-Foulkes estimate = -327.52834314 Ry estimated scf accuracy < 0.00020776 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-07, avg # of iterations = 2.0 negative rho (up, down): 2.245E-06 0.000E+00 total cpu time spent up to now is 175.0 secs total energy = -327.52839656 Ry Harris-Foulkes estimate = -327.52834763 Ry estimated scf accuracy < 0.00003502 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 203.0 secs total energy = -327.52820672 Ry Harris-Foulkes estimate = -327.52842620 Ry estimated scf accuracy < 0.00007491 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-08, avg # of iterations = 2.7 total cpu time spent up to now is 233.2 secs total energy = -327.52828556 Ry Harris-Foulkes estimate = -327.52830876 Ry estimated scf accuracy < 0.00000677 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.3 total cpu time spent up to now is 262.6 secs total energy = -327.52830059 Ry Harris-Foulkes estimate = -327.52830038 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 2.1 total cpu time spent up to now is 292.9 secs total energy = -327.52830092 Ry Harris-Foulkes estimate = -327.52830092 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 315.9 secs total energy = -327.52830086 Ry Harris-Foulkes estimate = -327.52830092 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 338.9 secs total energy = -327.52829982 Ry Harris-Foulkes estimate = -327.52830087 Ry estimated scf accuracy < 0.00000039 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 372.7 secs total energy = -327.52830040 Ry Harris-Foulkes estimate = -327.52830042 Ry estimated scf accuracy < 0.00000159 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 401.0 secs total energy = -327.52830054 Ry Harris-Foulkes estimate = -327.52830052 Ry estimated scf accuracy < 0.00000281 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 424.1 secs total energy = -327.52830019 Ry Harris-Foulkes estimate = -327.52830054 Ry estimated scf accuracy < 0.00000301 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 2.5 total cpu time spent up to now is 456.3 secs total energy = -327.52830027 Ry Harris-Foulkes estimate = -327.52830036 Ry estimated scf accuracy < 0.00000027 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 490.3 secs total energy = -327.52830062 Ry Harris-Foulkes estimate = -327.52830058 Ry estimated scf accuracy < 0.00000196 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 513.4 secs total energy = -327.52830039 Ry Harris-Foulkes estimate = -327.52830063 Ry estimated scf accuracy < 0.00000238 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 543.7 secs total energy = -327.52830037 Ry Harris-Foulkes estimate = -327.52830047 Ry estimated scf accuracy < 0.00000052 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 571.8 secs total energy = -327.52829989 Ry Harris-Foulkes estimate = -327.52830041 Ry estimated scf accuracy < 0.00000013 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-10, avg # of iterations = 2.8 total cpu time spent up to now is 601.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12585 PWs) bands (ev): -41.4403 -41.4403 -22.3119 -22.3119 -21.2201 -21.2201 -21.1798 -21.1798 -21.1700 -21.1700 -20.5059 -20.5059 -20.5058 -20.5058 -7.8290 -7.8290 -4.8872 -4.8872 -4.7263 -4.7263 -4.5765 -4.5765 -2.9296 -2.9296 -2.7870 -2.7870 -2.7603 -2.7603 -2.0185 -2.0185 -2.0177 -2.0177 -1.8457 -1.8457 -1.4823 -1.4823 -1.4700 -1.4700 -1.3402 -1.3402 -1.3015 -1.3015 -1.2978 -1.2978 -1.2256 -1.2256 -0.9196 -0.9196 -0.8965 -0.8965 4.8016 4.8016 10.2627 10.2627 10.4389 10.4389 10.9560 10.9560 11.2403 11.2403 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 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 k = 0.0000 0.0000 0.2125 ( 12554 PWs) bands (ev): -41.4403 -41.4403 -22.2816 -22.2816 -21.2342 -21.2342 -21.1882 -21.1882 -21.1683 -21.1683 -20.5207 -20.5207 -20.5135 -20.5135 -7.7900 -7.7900 -4.8614 -4.8614 -4.6707 -4.6707 -4.5341 -4.5341 -2.8494 -2.8494 -2.7843 -2.7843 -2.6657 -2.6657 -2.1769 -2.1769 -2.1272 -2.1272 -1.7468 -1.7468 -1.5994 -1.5994 -1.5012 -1.5012 -1.4580 -1.4580 -1.3683 -1.3683 -1.3184 -1.3184 -1.1517 -1.1517 -0.9335 -0.9335 -0.9096 -0.9096 5.0178 5.0178 9.9805 9.9805 10.5644 10.5644 11.1006 11.1006 11.5549 11.5549 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 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 k = 0.0000 0.0000 0.4249 ( 12554 PWs) bands (ev): -41.4402 -41.4402 -22.2139 -22.2139 -21.3059 -21.3059 -21.1824 -21.1824 -21.1490 -21.1490 -20.5521 -20.5521 -20.5292 -20.5292 -7.7080 -7.7080 -4.8811 -4.8811 -4.5176 -4.5176 -4.3551 -4.3551 -2.8509 -2.8509 -2.7042 -2.7042 -2.4499 -2.4499 -2.3538 -2.3538 -2.2490 -2.2490 -1.9926 -1.9926 -1.7574 -1.7574 -1.6891 -1.6891 -1.4958 -1.4958 -1.3625 -1.3625 -1.3154 -1.3154 -1.0873 -1.0873 -0.9809 -0.9809 -0.9420 -0.9420 5.4407 5.4407 9.6868 9.6868 10.8218 10.8218 11.3140 11.3140 11.7370 11.7370 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 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 k = 0.0000 0.0000-0.6374 ( 12574 PWs) bands (ev): -41.4402 -41.4402 -22.1751 -22.1751 -21.3499 -21.3499 -21.1778 -21.1778 -21.1366 -21.1366 -20.5688 -20.5688 -20.5372 -20.5372 -7.6648 -7.6648 -4.9056 -4.9056 -4.4332 -4.4332 -4.2034 -4.2034 -2.9961 -2.9961 -2.5898 -2.5898 -2.4698 -2.4698 -2.2977 -2.2977 -2.2339 -2.2339 -2.0640 -2.0640 -1.9708 -1.9708 -1.8091 -1.8091 -1.4977 -1.4977 -1.3385 -1.3385 -1.2842 -1.2842 -1.0689 -1.0689 -1.0245 -1.0245 -0.9533 -0.9533 5.6497 5.6497 9.5976 9.5976 10.9488 10.9488 11.4937 11.4937 11.5538 11.5538 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 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 k = 0.0000 0.1988-0.0750 ( 12554 PWs) bands (ev): -41.4403 -41.4403 -22.2816 -22.2816 -21.2342 -21.2342 -21.1882 -21.1882 -21.1683 -21.1683 -20.5207 -20.5207 -20.5135 -20.5135 -7.7900 -7.7900 -4.8614 -4.8614 -4.6707 -4.6707 -4.5341 -4.5341 -2.8494 -2.8494 -2.7843 -2.7843 -2.6657 -2.6657 -2.1769 -2.1769 -2.1272 -2.1272 -1.7468 -1.7468 -1.5994 -1.5994 -1.5012 -1.5012 -1.4580 -1.4580 -1.3683 -1.3683 -1.3184 -1.3184 -1.1517 -1.1517 -0.9335 -0.9335 -0.9096 -0.9096 5.0178 5.0178 9.9805 9.9805 10.5644 10.5644 11.1006 11.1006 11.5549 11.5549 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 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 k = 0.0000 0.1988 0.1375 ( 12556 PWs) bands (ev): -41.4403 -41.4403 -22.2730 -22.2730 -21.2284 -21.2284 -21.1881 -21.1881 -21.1820 -21.1820 -20.5397 -20.5397 -20.4993 -20.4993 -7.7695 -7.7695 -4.8258 -4.8258 -4.6538 -4.6538 -4.5443 -4.5443 -2.8836 -2.8836 -2.7409 -2.7409 -2.6221 -2.6221 -2.3044 -2.3044 -2.0340 -2.0340 -1.7696 -1.7696 -1.6398 -1.6398 -1.5318 -1.5318 -1.4250 -1.4250 -1.3962 -1.3962 -1.3526 -1.3526 -1.1472 -1.1472 -0.9443 -0.9443 -0.9198 -0.9198 5.0867 5.0867 9.9779 9.9779 10.5320 10.5320 11.0569 11.0569 11.7447 11.7447 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 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 k = 0.0000 0.1988 0.3500 ( 12551 PWs) bands (ev): -41.4402 -41.4402 -22.2175 -22.2175 -21.2697 -21.2697 -21.1980 -21.1980 -21.1743 -21.1743 -20.5591 -20.5591 -20.5131 -20.5131 -7.6919 -7.6919 -4.8279 -4.8279 -4.5793 -4.5793 -4.3675 -4.3675 -2.8450 -2.8450 -2.7850 -2.7850 -2.4975 -2.4975 -2.3576 -2.3576 -2.1346 -2.1346 -1.9239 -1.9239 -1.7719 -1.7719 -1.6239 -1.6239 -1.5008 -1.5008 -1.4035 -1.4035 -1.3588 -1.3588 -1.1016 -1.1016 -0.9947 -0.9947 -0.9485 -0.9485 5.4364 5.4364 9.9329 9.9329 10.5779 10.5779 10.9924 10.9924 12.1857 12.1857 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 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 k = 0.0000 0.1988-0.7124 ( 12560 PWs) bands (ev): -41.4402 -41.4402 -22.1651 -22.1651 -21.3259 -21.3259 -21.1977 -21.1977 -21.1596 -21.1596 -20.5589 -20.5589 -20.5420 -20.5420 -7.6321 -7.6321 -4.8466 -4.8466 -4.4585 -4.4585 -4.2338 -4.2338 -2.9749 -2.9749 -2.6878 -2.6878 -2.4656 -2.4656 -2.3925 -2.3925 -2.1918 -2.1918 -2.0110 -2.0110 -1.8995 -1.8995 -1.6933 -1.6933 -1.5651 -1.5651 -1.3812 -1.3812 -1.3449 -1.3449 -1.0638 -1.0638 -1.0337 -1.0337 -0.9749 -0.9749 5.7160 5.7160 9.7773 9.7773 10.6512 10.6512 11.2392 11.2392 11.9664 11.9664 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 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 k = 0.0000 0.1988-0.4999 ( 12573 PWs) bands (ev): -41.4402 -41.4402 -22.1763 -22.1763 -21.3134 -21.3134 -21.2128 -21.2128 -21.1454 -21.1454 -20.5626 -20.5626 -20.5349 -20.5349 -7.6550 -7.6550 -4.8231 -4.8231 -4.4663 -4.4663 -4.3377 -4.3377 -2.8842 -2.8842 -2.6328 -2.6328 -2.5655 -2.5655 -2.3191 -2.3191 -2.3068 -2.3068 -2.0102 -2.0102 -1.7554 -1.7554 -1.7118 -1.7118 -1.5399 -1.5399 -1.4155 -1.4155 -1.3488 -1.3488 -1.0533 -1.0533 -1.0085 -1.0085 -0.9635 -0.9635 5.6509 5.6509 9.6707 9.6707 10.6743 10.6743 11.3981 11.3981 11.9516 11.9516 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 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 k = 0.0000 0.1988-0.2874 ( 12542 PWs) bands (ev): -41.4402 -41.4402 -22.2369 -22.2369 -21.2594 -21.2594 -21.2070 -21.2070 -21.1569 -21.1569 -20.5461 -20.5461 -20.5178 -20.5178 -7.7352 -7.7352 -4.8202 -4.8202 -4.6319 -4.6319 -4.4395 -4.4395 -2.8319 -2.8319 -2.7187 -2.7187 -2.5646 -2.5646 -2.3289 -2.3289 -2.1613 -2.1613 -1.8923 -1.8923 -1.6949 -1.6949 -1.5382 -1.5382 -1.4735 -1.4735 -1.4420 -1.4420 -1.3521 -1.3521 -1.0914 -1.0914 -0.9575 -0.9575 -0.9285 -0.9285 5.3026 5.3026 9.8034 9.8034 10.6224 10.6224 11.1848 11.1848 11.9684 11.9684 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 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 k = 0.0000 0.3976-0.1499 ( 12554 PWs) bands (ev): -41.4402 -41.4402 -22.2139 -22.2139 -21.3059 -21.3059 -21.1824 -21.1824 -21.1490 -21.1490 -20.5521 -20.5521 -20.5292 -20.5292 -7.7080 -7.7080 -4.8811 -4.8811 -4.5176 -4.5176 -4.3551 -4.3551 -2.8509 -2.8509 -2.7042 -2.7042 -2.4499 -2.4499 -2.3538 -2.3538 -2.2490 -2.2490 -1.9926 -1.9926 -1.7574 -1.7574 -1.6891 -1.6891 -1.4958 -1.4958 -1.3625 -1.3625 -1.3154 -1.3154 -1.0873 -1.0873 -0.9809 -0.9809 -0.9420 -0.9420 5.4407 5.4407 9.6868 9.6868 10.8218 10.8218 11.3140 11.3140 11.7370 11.7370 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 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 k = 0.0000 0.3976 0.0625 ( 12551 PWs) bands (ev): -41.4402 -41.4402 -22.2177 -22.2177 -21.2693 -21.2693 -21.2046 -21.2046 -21.1662 -21.1662 -20.5728 -20.5728 -20.5011 -20.5011 -7.6932 -7.6932 -4.7789 -4.7789 -4.5527 -4.5527 -4.4627 -4.4627 -2.8580 -2.8580 -2.6748 -2.6748 -2.5234 -2.5234 -2.3818 -2.3818 -2.1650 -2.1650 -1.9889 -1.9889 -1.6955 -1.6955 -1.5745 -1.5745 -1.5318 -1.5318 -1.4195 -1.4195 -1.3840 -1.3840 -1.0968 -1.0968 -0.9838 -0.9838 -0.9487 -0.9487 5.4452 5.4452 9.7239 9.7239 10.6695 10.6695 11.1941 11.1941 12.1923 12.1923 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 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 k = 0.0000 0.3976 0.2750 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1838 -22.1838 -21.2563 -21.2563 -21.2153 -21.2153 -21.2030 -21.2030 -20.5989 -20.5989 -20.4865 -20.4865 -7.6247 -7.6247 -4.7199 -4.7199 -4.5412 -4.5412 -4.4054 -4.4054 -2.9431 -2.9431 -2.8069 -2.8069 -2.4290 -2.4290 -2.2565 -2.2565 -2.1099 -2.1099 -2.0606 -2.0606 -1.7981 -1.7981 -1.6944 -1.6944 -1.5663 -1.5663 -1.4025 -1.4025 -1.3755 -1.3755 -1.1214 -1.1214 -1.0508 -1.0508 -0.9405 -0.9405 5.6647 5.6647 9.8789 9.8789 10.5667 10.5667 10.9611 10.9611 12.7175 12.7175 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 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 k = 0.0000 0.3976-0.7873 ( 12547 PWs) bands (ev): -41.4402 -41.4402 -22.1430 -22.1430 -21.2831 -21.2831 -21.2320 -21.2320 -21.1990 -21.1990 -20.5993 -20.5993 -20.5001 -20.5001 -7.5679 -7.5679 -4.7228 -4.7228 -4.5016 -4.5016 -4.2875 -4.2875 -2.9590 -2.9590 -2.8826 -2.8826 -2.4311 -2.4311 -2.3485 -2.3485 -2.0765 -2.0765 -1.9797 -1.9797 -1.8899 -1.8899 -1.7713 -1.7713 -1.5362 -1.5362 -1.4720 -1.4720 -1.3622 -1.3622 -1.1267 -1.1267 -1.0821 -1.0821 -0.9503 -0.9503 5.8754 5.8754 10.0028 10.0028 10.4276 10.4276 10.9504 10.9504 12.4945 12.4945 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 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 k = 0.0000 0.3976-0.5749 ( 12556 PWs) bands (ev): -41.4402 -41.4402 -22.1395 -22.1395 -21.2934 -21.2934 -21.2471 -21.2471 -21.1740 -21.1740 -20.5742 -20.5742 -20.5292 -20.5292 -7.5835 -7.5835 -4.7100 -4.7100 -4.4739 -4.4739 -4.3341 -4.3341 -2.8494 -2.8494 -2.6743 -2.6743 -2.6391 -2.6391 -2.5913 -2.5913 -2.1222 -2.1222 -1.8698 -1.8698 -1.7494 -1.7494 -1.7151 -1.7151 -1.5969 -1.5969 -1.5550 -1.5550 -1.3466 -1.3466 -1.0794 -1.0794 -1.0411 -1.0411 -0.9890 -0.9890 5.8626 5.8626 9.9440 9.9440 10.3068 10.3068 11.1356 11.1356 12.5004 12.5004 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 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 k = 0.0000 0.3976-0.3624 ( 12573 PWs) bands (ev): -41.4402 -41.4402 -22.1763 -22.1763 -21.3155 -21.3155 -21.2021 -21.2021 -21.1545 -21.1545 -20.5575 -20.5575 -20.5394 -20.5394 -7.6551 -7.6551 -4.8136 -4.8136 -4.5302 -4.5302 -4.2709 -4.2709 -2.9021 -2.9021 -2.7054 -2.7054 -2.4873 -2.4873 -2.3377 -2.3377 -2.2761 -2.2761 -2.0149 -2.0149 -1.8177 -1.8177 -1.6601 -1.6601 -1.5316 -1.5316 -1.4226 -1.4226 -1.3360 -1.3360 -1.0553 -1.0553 -1.0145 -1.0145 -0.9659 -0.9659 5.6474 5.6474 9.7744 9.7744 10.5275 10.5275 11.2295 11.2295 12.3333 12.3333 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 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 k = 0.0000-0.5964 0.2249 ( 12574 PWs) bands (ev): -41.4402 -41.4402 -22.1751 -22.1751 -21.3499 -21.3499 -21.1778 -21.1778 -21.1366 -21.1366 -20.5688 -20.5688 -20.5372 -20.5372 -7.6648 -7.6648 -4.9056 -4.9056 -4.4331 -4.4331 -4.2034 -4.2034 -2.9961 -2.9961 -2.5897 -2.5897 -2.4698 -2.4698 -2.2977 -2.2977 -2.2339 -2.2339 -2.0640 -2.0640 -1.9708 -1.9708 -1.8091 -1.8091 -1.4977 -1.4977 -1.3384 -1.3384 -1.2842 -1.2842 -1.0689 -1.0689 -1.0245 -1.0245 -0.9533 -0.9533 5.6497 5.6497 9.5976 9.5976 10.9488 10.9488 11.4937 11.4937 11.5538 11.5538 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 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 k = 0.0000-0.5964 0.4373 ( 12560 PWs) bands (ev): -41.4402 -41.4402 -22.1653 -22.1653 -21.3259 -21.3259 -21.1957 -21.1957 -21.1601 -21.1601 -20.5788 -20.5788 -20.5234 -20.5234 -7.6335 -7.6335 -4.8081 -4.8081 -4.4594 -4.4594 -4.2925 -4.2925 -2.8793 -2.8793 -2.6799 -2.6799 -2.5829 -2.5829 -2.4050 -2.4050 -2.1478 -2.1478 -2.0425 -2.0425 -1.8524 -1.8524 -1.7101 -1.7101 -1.5311 -1.5311 -1.4173 -1.4173 -1.3415 -1.3415 -1.0720 -1.0720 -1.0127 -1.0127 -0.9827 -0.9827 5.7229 5.7229 9.6719 9.6719 10.7436 10.7436 11.0933 11.0933 12.3883 12.3883 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 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 k = 0.0000-0.5964 0.6498 ( 12547 PWs) bands (ev): -41.4402 -41.4402 -22.1433 -22.1433 -21.2836 -21.2836 -21.2288 -21.2288 -21.2003 -21.2003 -20.6064 -20.6064 -20.4943 -20.4943 -7.5694 -7.5694 -4.6638 -4.6638 -4.4686 -4.4686 -4.4024 -4.4024 -2.9013 -2.9013 -2.8326 -2.8326 -2.5059 -2.5059 -2.4292 -2.4292 -2.0780 -2.0780 -1.9778 -1.9778 -1.7483 -1.7483 -1.7043 -1.7043 -1.6805 -1.6805 -1.4772 -1.4772 -1.3615 -1.3615 -1.1188 -1.1188 -1.0771 -1.0771 -0.9510 -0.9510 5.8827 5.8827 9.8359 9.8359 10.5462 10.5462 10.9348 10.9348 12.8260 12.8260 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 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 k = 0.0000-0.5964-0.4125 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1310 -22.1310 -21.2832 -21.2832 -21.2312 -21.2312 -21.2115 -21.2115 -20.6230 -20.6230 -20.4803 -20.4803 -7.5365 -7.5365 -4.6725 -4.6725 -4.5011 -4.5011 -4.3106 -4.3106 -2.9945 -2.9945 -2.9449 -2.9449 -2.4278 -2.4278 -2.1517 -2.1517 -2.1037 -2.1037 -1.9391 -1.9391 -1.9274 -1.9274 -1.8705 -1.8705 -1.6652 -1.6652 -1.3861 -1.3861 -1.3501 -1.3501 -1.1659 -1.1659 -1.1278 -1.1278 -0.9233 -0.9233 5.9699 5.9699 9.9121 9.9121 10.5265 10.5265 10.9082 10.9082 12.7022 12.7022 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 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 k = 0.1667-0.1084-0.0750 ( 12554 PWs) bands (ev): -41.4403 -41.4403 -22.2816 -22.2816 -21.2342 -21.2342 -21.1882 -21.1882 -21.1683 -21.1683 -20.5207 -20.5207 -20.5135 -20.5135 -7.7900 -7.7900 -4.8614 -4.8614 -4.6707 -4.6707 -4.5341 -4.5341 -2.8494 -2.8494 -2.7843 -2.7843 -2.6657 -2.6657 -2.1769 -2.1769 -2.1272 -2.1272 -1.7468 -1.7468 -1.5994 -1.5994 -1.5012 -1.5012 -1.4580 -1.4580 -1.3683 -1.3683 -1.3184 -1.3184 -1.1517 -1.1517 -0.9335 -0.9335 -0.9096 -0.9096 5.0178 5.0178 9.9805 9.9805 10.5644 10.5644 11.1006 11.1006 11.5549 11.5549 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 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 k = 0.1667-0.1084 0.1375 ( 12556 PWs) bands (ev): -41.4403 -41.4403 -22.2730 -22.2730 -21.2284 -21.2284 -21.1881 -21.1881 -21.1820 -21.1820 -20.5397 -20.5397 -20.4993 -20.4993 -7.7695 -7.7695 -4.8258 -4.8258 -4.6538 -4.6538 -4.5443 -4.5443 -2.8836 -2.8836 -2.7409 -2.7409 -2.6221 -2.6221 -2.3044 -2.3044 -2.0340 -2.0340 -1.7696 -1.7696 -1.6398 -1.6398 -1.5318 -1.5318 -1.4250 -1.4250 -1.3963 -1.3963 -1.3526 -1.3526 -1.1472 -1.1472 -0.9443 -0.9443 -0.9198 -0.9198 5.0867 5.0867 9.9779 9.9779 10.5320 10.5320 11.0569 11.0569 11.7447 11.7447 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 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 k = 0.1667-0.1084 0.3500 ( 12551 PWs) bands (ev): -41.4402 -41.4402 -22.2177 -22.2177 -21.2693 -21.2693 -21.2046 -21.2046 -21.1662 -21.1662 -20.5727 -20.5727 -20.5011 -20.5011 -7.6932 -7.6932 -4.7789 -4.7789 -4.5527 -4.5527 -4.4627 -4.4627 -2.8580 -2.8580 -2.6748 -2.6748 -2.5233 -2.5233 -2.3818 -2.3818 -2.1650 -2.1650 -1.9889 -1.9889 -1.6955 -1.6955 -1.5745 -1.5745 -1.5318 -1.5318 -1.4195 -1.4195 -1.3841 -1.3841 -1.0968 -1.0968 -0.9838 -0.9838 -0.9487 -0.9487 5.4453 5.4453 9.7239 9.7239 10.6695 10.6695 11.1941 11.1941 12.1924 12.1924 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 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 k = 0.1667-0.1084-0.7124 ( 12560 PWs) bands (ev): -41.4402 -41.4402 -22.1653 -22.1653 -21.3259 -21.3259 -21.1957 -21.1957 -21.1601 -21.1601 -20.5788 -20.5788 -20.5234 -20.5234 -7.6335 -7.6335 -4.8081 -4.8081 -4.4594 -4.4594 -4.2925 -4.2925 -2.8793 -2.8793 -2.6799 -2.6799 -2.5829 -2.5829 -2.4050 -2.4050 -2.1478 -2.1478 -2.0425 -2.0425 -1.8524 -1.8524 -1.7101 -1.7101 -1.5311 -1.5311 -1.4173 -1.4173 -1.3415 -1.3415 -1.0720 -1.0720 -1.0127 -1.0127 -0.9828 -0.9828 5.7229 5.7229 9.6719 9.6719 10.7436 10.7436 11.0933 11.0933 12.3883 12.3883 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 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 k = 0.1667-0.1084-0.4999 ( 12573 PWs) bands (ev): -41.4402 -41.4402 -22.1763 -22.1763 -21.3155 -21.3155 -21.2021 -21.2021 -21.1545 -21.1545 -20.5575 -20.5575 -20.5394 -20.5394 -7.6551 -7.6551 -4.8136 -4.8136 -4.5303 -4.5303 -4.2709 -4.2709 -2.9021 -2.9021 -2.7055 -2.7055 -2.4872 -2.4872 -2.3377 -2.3377 -2.2761 -2.2761 -2.0149 -2.0149 -1.8177 -1.8177 -1.6601 -1.6601 -1.5316 -1.5316 -1.4226 -1.4226 -1.3360 -1.3360 -1.0553 -1.0553 -1.0145 -1.0145 -0.9659 -0.9659 5.6474 5.6474 9.7744 9.7744 10.5275 10.5275 11.2295 11.2295 12.3334 12.3334 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 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 k = 0.1667-0.1084-0.2874 ( 12542 PWs) bands (ev): -41.4402 -41.4402 -22.2369 -22.2369 -21.2594 -21.2594 -21.2069 -21.2069 -21.1569 -21.1569 -20.5461 -20.5461 -20.5177 -20.5177 -7.7352 -7.7352 -4.8202 -4.8202 -4.6319 -4.6319 -4.4395 -4.4395 -2.8319 -2.8319 -2.7187 -2.7187 -2.5646 -2.5646 -2.3289 -2.3289 -2.1612 -2.1612 -1.8923 -1.8923 -1.6949 -1.6949 -1.5382 -1.5382 -1.4735 -1.4735 -1.4420 -1.4420 -1.3521 -1.3521 -1.0914 -1.0914 -0.9575 -0.9575 -0.9285 -0.9285 5.3026 5.3026 9.8034 9.8034 10.6224 10.6224 11.1848 11.1848 11.9684 11.9684 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 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 k = 0.1667 0.0904-0.1499 ( 12556 PWs) bands (ev): -41.4403 -41.4403 -22.2730 -22.2730 -21.2284 -21.2284 -21.1881 -21.1881 -21.1820 -21.1820 -20.5397 -20.5397 -20.4993 -20.4993 -7.7695 -7.7695 -4.8258 -4.8258 -4.6538 -4.6538 -4.5443 -4.5443 -2.8836 -2.8836 -2.7409 -2.7409 -2.6221 -2.6221 -2.3044 -2.3044 -2.0340 -2.0340 -1.7696 -1.7696 -1.6398 -1.6398 -1.5318 -1.5318 -1.4250 -1.4250 -1.3962 -1.3962 -1.3526 -1.3526 -1.1472 -1.1472 -0.9443 -0.9443 -0.9198 -0.9198 5.0867 5.0867 9.9779 9.9779 10.5320 10.5320 11.0569 11.0569 11.7447 11.7447 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 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 k = 0.1667 0.0904 0.0625 ( 12535 PWs) bands (ev): -41.4403 -41.4403 -22.2871 -22.2871 -21.2415 -21.2415 -21.1836 -21.1836 -21.1630 -21.1630 -20.5152 -20.5152 -20.5150 -20.5150 -7.7764 -7.7764 -4.8204 -4.8204 -4.6444 -4.6444 -4.5820 -4.5820 -2.8846 -2.8846 -2.7275 -2.7275 -2.7004 -2.7004 -2.1329 -2.1329 -2.1313 -2.1313 -1.8238 -1.8238 -1.5419 -1.5419 -1.5171 -1.5171 -1.5009 -1.5009 -1.3193 -1.3193 -1.3008 -1.3008 -1.2320 -1.2320 -0.9411 -0.9411 -0.9179 -0.9179 5.0054 5.0054 9.8701 9.8701 10.7714 10.7714 11.1798 11.1798 11.3665 11.3665 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 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 k = 0.1667 0.0904 0.2750 ( 12542 PWs) bands (ev): -41.4402 -41.4402 -22.2458 -22.2458 -21.2580 -21.2580 -21.2066 -21.2066 -21.1548 -21.1548 -20.5415 -20.5415 -20.5154 -20.5154 -7.7152 -7.7152 -4.7983 -4.7983 -4.5883 -4.5883 -4.4695 -4.4695 -2.8226 -2.8226 -2.6899 -2.6899 -2.5986 -2.5986 -2.3753 -2.3753 -2.1483 -2.1483 -1.8189 -1.8189 -1.7334 -1.7334 -1.5611 -1.5611 -1.5075 -1.5075 -1.4539 -1.4539 -1.3174 -1.3174 -1.1627 -1.1627 -0.9740 -0.9740 -0.9458 -0.9458 5.2899 5.2899 9.8009 9.8009 10.6192 10.6192 11.3167 11.3167 11.8142 11.8142 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 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 k = 0.1667 0.0904-0.7873 ( 12543 PWs) bands (ev): -41.4402 -41.4402 -22.1830 -22.1830 -21.3105 -21.3105 -21.2045 -21.2045 -21.1542 -21.1542 -20.5580 -20.5580 -20.5337 -20.5337 -7.6426 -7.6426 -4.8284 -4.8284 -4.4808 -4.4808 -4.2781 -4.2781 -2.8776 -2.8776 -2.6984 -2.6984 -2.4792 -2.4792 -2.3529 -2.3529 -2.2871 -2.2871 -1.9966 -1.9966 -1.8268 -1.8268 -1.7116 -1.7116 -1.5164 -1.5164 -1.4491 -1.4491 -1.3284 -1.3284 -1.0958 -1.0958 -1.0313 -1.0313 -0.9759 -0.9759 5.6505 5.6505 9.7794 9.7794 10.5968 10.5968 11.2893 11.2893 12.0422 12.0422 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 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 k = 0.1667 0.0904-0.5749 ( 12545 PWs) bands (ev): -41.4402 -41.4402 -22.1649 -22.1649 -21.3290 -21.3290 -21.1938 -21.1938 -21.1597 -21.1597 -20.5736 -20.5736 -20.5282 -20.5282 -7.6337 -7.6337 -4.8331 -4.8331 -4.4334 -4.4334 -4.2889 -4.2889 -2.9475 -2.9475 -2.6560 -2.6560 -2.4333 -2.4333 -2.4123 -2.4123 -2.2191 -2.2191 -2.0602 -2.0602 -1.8605 -1.8605 -1.7192 -1.7192 -1.5276 -1.5276 -1.4255 -1.4255 -1.3187 -1.3187 -1.0867 -1.0867 -1.0484 -1.0484 -0.9509 -0.9509 5.7271 5.7271 9.7328 9.7328 10.7306 10.7306 11.0623 11.0623 12.2223 12.2223 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 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 k = 0.1667 0.0904-0.3624 ( 12571 PWs) bands (ev): -41.4402 -41.4402 -22.2144 -22.2144 -21.2741 -21.2741 -21.2002 -21.2002 -21.1679 -21.1679 -20.5689 -20.5689 -20.5069 -20.5069 -7.6995 -7.6995 -4.8048 -4.8048 -4.5705 -4.5705 -4.4265 -4.4265 -2.8903 -2.8903 -2.6388 -2.6388 -2.5718 -2.5718 -2.3409 -2.3409 -2.1275 -2.1275 -1.9836 -1.9836 -1.7677 -1.7677 -1.5762 -1.5762 -1.4844 -1.4844 -1.4328 -1.4328 -1.3578 -1.3578 -1.0968 -1.0968 -0.9898 -0.9898 -0.9282 -0.9282 5.4470 5.4470 9.7858 9.7858 10.6579 10.6579 11.0804 11.0804 12.2047 12.2047 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 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 k = 0.1667 0.2892-0.2249 ( 12551 PWs) bands (ev): -41.4402 -41.4402 -22.2175 -22.2175 -21.2697 -21.2697 -21.1980 -21.1980 -21.1743 -21.1743 -20.5591 -20.5591 -20.5131 -20.5131 -7.6919 -7.6919 -4.8279 -4.8279 -4.5793 -4.5793 -4.3675 -4.3675 -2.8450 -2.8450 -2.7850 -2.7850 -2.4975 -2.4975 -2.3577 -2.3577 -2.1346 -2.1346 -1.9239 -1.9239 -1.7719 -1.7719 -1.6239 -1.6239 -1.5007 -1.5007 -1.4035 -1.4035 -1.3588 -1.3588 -1.1016 -1.1016 -0.9947 -0.9947 -0.9485 -0.9485 5.4364 5.4364 9.9329 9.9329 10.5779 10.5779 10.9924 10.9924 12.1856 12.1856 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 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 k = 0.1667 0.2892-0.0124 ( 12542 PWs) bands (ev): -41.4402 -41.4402 -22.2458 -22.2458 -21.2581 -21.2581 -21.2066 -21.2066 -21.1548 -21.1548 -20.5415 -20.5415 -20.5154 -20.5154 -7.7152 -7.7152 -4.7983 -4.7983 -4.5883 -4.5883 -4.4695 -4.4695 -2.8226 -2.8226 -2.6900 -2.6900 -2.5986 -2.5986 -2.3754 -2.3754 -2.1483 -2.1483 -1.8190 -1.8190 -1.7334 -1.7334 -1.5611 -1.5611 -1.5074 -1.5074 -1.4539 -1.4539 -1.3175 -1.3175 -1.1627 -1.1627 -0.9740 -0.9740 -0.9458 -0.9458 5.2899 5.2899 9.8009 9.8009 10.6192 10.6192 11.3167 11.3167 11.8142 11.8142 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 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 k = 0.1667 0.2892 0.2001 ( 12551 PWs) bands (ev): -41.4402 -41.4402 -22.2268 -22.2268 -21.2701 -21.2701 -21.1967 -21.1967 -21.1698 -21.1698 -20.5623 -20.5623 -20.5040 -20.5040 -7.6724 -7.6724 -4.7364 -4.7364 -4.5591 -4.5591 -4.4626 -4.4626 -2.8552 -2.8552 -2.6837 -2.6837 -2.5489 -2.5489 -2.4064 -2.4064 -2.1025 -2.1025 -1.9043 -1.9043 -1.7638 -1.7638 -1.6717 -1.6717 -1.5043 -1.5043 -1.4436 -1.4436 -1.3615 -1.3615 -1.1566 -1.1566 -0.9948 -0.9948 -0.9639 -0.9639 5.4313 5.4313 9.7242 9.7242 10.7180 10.7180 11.1766 11.1766 12.1449 12.1449 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 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 k = 0.1667 0.2892-0.8623 ( 12535 PWs) bands (ev): -41.4402 -41.4402 -22.1761 -22.1761 -21.2789 -21.2789 -21.2256 -21.2256 -21.1793 -21.1793 -20.5704 -20.5704 -20.5167 -20.5167 -7.6034 -7.6034 -4.7481 -4.7481 -4.5218 -4.5218 -4.2914 -4.2914 -2.8919 -2.8919 -2.8022 -2.8022 -2.4170 -2.4170 -2.3355 -2.3355 -2.2760 -2.2760 -1.9229 -1.9229 -1.8240 -1.8240 -1.7227 -1.7227 -1.5609 -1.5609 -1.4881 -1.4881 -1.3784 -1.3784 -1.1150 -1.1150 -1.0390 -1.0390 -0.9931 -0.9931 5.7220 5.7220 9.8975 9.8975 10.5551 10.5551 11.0241 11.0241 12.4009 12.4009 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 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 k = 0.1667 0.2892-0.6498 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1428 -22.1428 -21.3009 -21.3009 -21.2273 -21.2273 -21.1857 -21.1857 -20.5642 -20.5642 -20.5358 -20.5358 -7.5772 -7.5772 -4.7523 -4.7523 -4.4322 -4.4322 -4.3120 -4.3120 -2.9107 -2.9107 -2.6912 -2.6912 -2.6278 -2.6278 -2.4316 -2.4316 -2.0863 -2.0863 -2.0043 -2.0043 -1.7827 -1.7827 -1.7534 -1.7534 -1.6017 -1.6017 -1.4559 -1.4559 -1.3918 -1.3918 -1.1100 -1.1100 -1.0443 -1.0443 -0.9884 -0.9884 5.8688 5.8688 9.9614 9.9614 10.4564 10.4564 10.9817 10.9817 12.3668 12.3668 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 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 k = 0.1667 0.2892-0.4373 ( 12559 PWs) bands (ev): -41.4402 -41.4402 -22.1658 -22.1658 -21.2883 -21.2883 -21.2289 -21.2289 -21.1711 -21.1711 -20.5753 -20.5753 -20.5196 -20.5196 -7.6231 -7.6231 -4.7572 -4.7572 -4.5463 -4.5463 -4.2976 -4.2976 -2.8967 -2.8967 -2.8310 -2.8310 -2.4071 -2.4071 -2.3536 -2.3536 -2.2020 -2.2020 -1.9891 -1.9891 -1.8647 -1.8647 -1.6804 -1.6804 -1.4839 -1.4839 -1.4389 -1.4389 -1.3926 -1.3926 -1.0788 -1.0788 -1.0537 -1.0537 -0.9499 -0.9499 5.7236 5.7236 9.9040 9.9040 10.4739 10.4739 11.0526 11.0526 12.5183 12.5183 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 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 k = 0.1667-0.7048 0.1499 ( 12560 PWs) bands (ev): -41.4402 -41.4402 -22.1651 -22.1651 -21.3259 -21.3259 -21.1977 -21.1977 -21.1596 -21.1596 -20.5589 -20.5589 -20.5420 -20.5420 -7.6321 -7.6321 -4.8466 -4.8466 -4.4585 -4.4585 -4.2338 -4.2338 -2.9749 -2.9749 -2.6878 -2.6878 -2.4656 -2.4656 -2.3925 -2.3925 -2.1918 -2.1918 -2.0110 -2.0110 -1.8995 -1.8995 -1.6933 -1.6933 -1.5651 -1.5651 -1.3812 -1.3812 -1.3449 -1.3449 -1.0638 -1.0638 -1.0338 -1.0338 -0.9749 -0.9749 5.7160 5.7160 9.7774 9.7774 10.6512 10.6512 11.2392 11.2392 11.9664 11.9664 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 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 k = 0.1667-0.7048 0.3624 ( 12543 PWs) bands (ev): -41.4402 -41.4402 -22.1830 -22.1830 -21.3105 -21.3105 -21.2045 -21.2045 -21.1543 -21.1543 -20.5581 -20.5581 -20.5337 -20.5337 -7.6426 -7.6426 -4.8284 -4.8284 -4.4808 -4.4808 -4.2781 -4.2781 -2.8776 -2.8776 -2.6984 -2.6984 -2.4792 -2.4792 -2.3529 -2.3529 -2.2871 -2.2871 -1.9966 -1.9966 -1.8268 -1.8268 -1.7116 -1.7116 -1.5164 -1.5164 -1.4490 -1.4490 -1.3284 -1.3284 -1.0958 -1.0958 -1.0313 -1.0313 -0.9759 -0.9759 5.6505 5.6505 9.7795 9.7795 10.5968 10.5968 11.2893 11.2893 12.0422 12.0422 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 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 k = 0.1667-0.7048 0.5749 ( 12535 PWs) bands (ev): -41.4402 -41.4402 -22.1763 -22.1763 -21.2779 -21.2779 -21.2275 -21.2275 -21.1770 -21.1770 -20.5817 -20.5817 -20.5067 -20.5067 -7.6049 -7.6049 -4.6889 -4.6889 -4.5043 -4.5043 -4.3908 -4.3908 -2.8353 -2.8353 -2.6854 -2.6854 -2.6277 -2.6277 -2.3226 -2.3226 -2.2275 -2.2275 -2.0033 -2.0033 -1.7540 -1.7540 -1.6858 -1.6858 -1.5575 -1.5575 -1.4969 -1.4969 -1.4013 -1.4013 -1.1197 -1.1197 -1.0337 -1.0337 -0.9919 -0.9919 5.7289 5.7289 9.7995 9.7995 10.4910 10.4910 11.1484 11.1484 12.6870 12.6870 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 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 k = 0.1667-0.7048-0.4875 ( 12516 PWs) bands (ev): -41.4402 -41.4402 -22.1503 -22.1503 -21.2746 -21.2746 -21.2315 -21.2315 -21.2039 -21.2039 -20.6001 -20.6001 -20.4949 -20.4949 -7.5559 -7.5559 -4.6667 -4.6667 -4.5000 -4.5000 -4.3360 -4.3360 -2.9483 -2.9483 -2.8385 -2.8385 -2.4054 -2.4054 -2.3439 -2.3439 -2.1450 -2.1450 -1.9890 -1.9890 -1.8344 -1.8344 -1.7482 -1.7482 -1.6608 -1.6608 -1.4598 -1.4598 -1.3783 -1.3783 -1.1416 -1.1416 -1.0907 -1.0907 -0.9640 -0.9640 5.8841 5.8841 9.9043 9.9043 10.5133 10.5133 10.9240 10.9240 12.8297 12.8297 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 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 k = 0.1667-0.7048-0.2750 ( 12540 PWs) bands (ev): -41.4402 -41.4402 -22.1314 -22.1314 -21.2772 -21.2772 -21.2347 -21.2347 -21.2167 -21.2167 -20.5933 -20.5933 -20.5072 -20.5072 -7.5450 -7.5450 -4.6519 -4.6519 -4.4722 -4.4722 -4.3619 -4.3619 -2.8857 -2.8857 -2.8190 -2.8190 -2.5728 -2.5728 -2.4321 -2.4321 -2.0686 -2.0686 -1.9326 -1.9326 -1.8685 -1.8685 -1.7050 -1.7050 -1.5907 -1.5907 -1.4875 -1.4875 -1.4270 -1.4270 -1.1377 -1.1377 -1.0700 -1.0700 -0.9730 -0.9730 5.9528 5.9528 10.0141 10.0141 10.4780 10.4780 10.7410 10.7410 12.9296 12.9296 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 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 k = 0.1667-0.7048-0.0625 ( 12572 PWs) bands (ev): -41.4402 -41.4402 -22.1395 -22.1395 -21.2991 -21.2991 -21.2351 -21.2351 -21.1805 -21.1805 -20.5730 -20.5730 -20.5303 -20.5303 -7.5835 -7.5835 -4.7117 -4.7117 -4.4730 -4.4730 -4.3322 -4.3322 -2.8615 -2.8615 -2.6921 -2.6921 -2.6684 -2.6684 -2.5060 -2.5060 -2.1431 -2.1431 -1.9051 -1.9051 -1.7600 -1.7600 -1.6922 -1.6922 -1.6246 -1.6246 -1.4503 -1.4503 -1.4095 -1.4095 -1.0832 -1.0832 -1.0232 -1.0232 -1.0006 -1.0006 5.8626 5.8626 9.8968 9.8968 10.4384 10.4384 10.9885 10.9885 12.7338 12.7338 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 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 k = 0.1667-0.5060 0.0750 ( 12573 PWs) bands (ev): -41.4402 -41.4402 -22.1763 -22.1763 -21.3134 -21.3134 -21.2128 -21.2128 -21.1454 -21.1454 -20.5626 -20.5626 -20.5349 -20.5349 -7.6550 -7.6550 -4.8231 -4.8231 -4.4663 -4.4663 -4.3377 -4.3377 -2.8842 -2.8842 -2.6328 -2.6328 -2.5655 -2.5655 -2.3191 -2.3191 -2.3068 -2.3068 -2.0102 -2.0102 -1.7554 -1.7554 -1.7118 -1.7118 -1.5399 -1.5399 -1.4155 -1.4155 -1.3488 -1.3488 -1.0533 -1.0533 -1.0085 -1.0085 -0.9635 -0.9635 5.6509 5.6509 9.6707 9.6707 10.6743 10.6743 11.3981 11.3981 11.9516 11.9516 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 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 k = 0.1667-0.5060 0.2874 ( 12545 PWs) bands (ev): -41.4402 -41.4402 -22.1649 -22.1649 -21.3289 -21.3289 -21.1938 -21.1938 -21.1597 -21.1597 -20.5736 -20.5736 -20.5282 -20.5282 -7.6337 -7.6337 -4.8331 -4.8331 -4.4334 -4.4334 -4.2889 -4.2889 -2.9475 -2.9475 -2.6560 -2.6560 -2.4333 -2.4333 -2.4123 -2.4123 -2.2191 -2.2191 -2.0602 -2.0602 -1.8604 -1.8604 -1.7193 -1.7193 -1.5276 -1.5276 -1.4255 -1.4255 -1.3188 -1.3188 -1.0867 -1.0867 -1.0484 -1.0484 -0.9509 -0.9509 5.7271 5.7271 9.7328 9.7328 10.7306 10.7306 11.0623 11.0623 12.2222 12.2222 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 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 k = 0.1667-0.5060 0.4999 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1431 -22.1431 -21.3014 -21.3014 -21.2182 -21.2182 -21.1931 -21.1931 -20.5792 -20.5792 -20.5218 -20.5218 -7.5788 -7.5788 -4.6911 -4.6911 -4.4676 -4.4676 -4.3518 -4.3518 -2.8322 -2.8322 -2.6730 -2.6730 -2.6077 -2.6077 -2.5690 -2.5690 -2.0861 -2.0861 -2.0341 -2.0341 -1.7415 -1.7415 -1.6969 -1.6969 -1.5789 -1.5789 -1.5105 -1.5105 -1.3873 -1.3873 -1.1084 -1.1084 -1.0411 -1.0411 -0.9974 -0.9974 5.8726 5.8726 9.9399 9.9399 10.4105 10.4105 10.8973 10.8973 13.0128 13.0129 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 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 k = 0.1667-0.5060-0.5624 ( 12540 PWs) bands (ev): -41.4402 -41.4402 -22.1314 -22.1314 -21.2773 -21.2773 -21.2348 -21.2348 -21.2166 -21.2166 -20.5931 -20.5931 -20.5073 -20.5073 -7.5451 -7.5451 -4.6515 -4.6515 -4.4719 -4.4719 -4.3619 -4.3619 -2.8720 -2.8720 -2.8400 -2.8400 -2.5894 -2.5894 -2.4121 -2.4121 -1.9943 -1.9943 -1.9721 -1.9721 -1.8852 -1.8852 -1.7492 -1.7492 -1.5840 -1.5840 -1.4703 -1.4703 -1.4180 -1.4180 -1.1249 -1.1249 -1.0927 -1.0927 -0.9666 -0.9666 5.9530 5.9530 10.0279 10.0279 10.4405 10.4405 10.7600 10.7600 13.0030 13.0030 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 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 k = 0.1667-0.5060-0.3500 ( 12537 PWs) bands (ev): -41.4402 -41.4402 -22.1429 -22.1429 -21.2905 -21.2905 -21.2229 -21.2229 -21.1999 -21.1999 -20.6039 -20.6039 -20.4964 -20.4964 -7.5696 -7.5696 -4.6988 -4.6988 -4.4859 -4.4859 -4.3418 -4.3418 -2.9509 -2.9509 -2.8524 -2.8524 -2.4200 -2.4200 -2.2710 -2.2710 -2.2033 -2.2033 -2.0021 -2.0021 -1.8636 -1.8636 -1.7277 -1.7277 -1.5721 -1.5721 -1.4588 -1.4588 -1.3622 -1.3622 -1.1361 -1.1361 -1.1022 -1.1022 -0.9332 -0.9332 5.8868 5.8868 9.9261 9.9261 10.5255 10.5255 10.8528 10.8528 12.8064 12.8064 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 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 k = 0.1667-0.5060-0.1375 ( 12559 PWs) bands (ev): -41.4402 -41.4402 -22.1660 -22.1660 -21.2886 -21.2886 -21.2270 -21.2270 -21.1711 -21.1711 -20.5867 -20.5867 -20.5096 -20.5096 -7.6245 -7.6245 -4.7069 -4.7069 -4.5346 -4.5346 -4.3793 -4.3793 -2.8819 -2.8819 -2.7064 -2.7064 -2.5382 -2.5382 -2.3254 -2.3254 -2.3046 -2.3046 -1.9892 -1.9892 -1.7502 -1.7502 -1.5840 -1.5840 -1.5409 -1.5409 -1.5081 -1.5081 -1.4064 -1.4064 -1.0828 -1.0828 -1.0256 -1.0256 -0.9573 -0.9573 5.7302 5.7302 9.7677 9.7677 10.5467 10.5467 11.0771 11.0771 12.7636 12.7636 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 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 k = 0.1667-0.3072-0.0000 ( 12542 PWs) bands (ev): -41.4402 -41.4402 -22.2369 -22.2369 -21.2594 -21.2594 -21.2070 -21.2070 -21.1569 -21.1569 -20.5461 -20.5461 -20.5178 -20.5178 -7.7352 -7.7352 -4.8202 -4.8202 -4.6319 -4.6319 -4.4394 -4.4394 -2.8319 -2.8319 -2.7187 -2.7187 -2.5646 -2.5646 -2.3289 -2.3289 -2.1613 -2.1613 -1.8923 -1.8923 -1.6949 -1.6949 -1.5382 -1.5382 -1.4735 -1.4735 -1.4420 -1.4420 -1.3521 -1.3521 -1.0914 -1.0914 -0.9575 -0.9575 -0.9285 -0.9285 5.3026 5.3026 9.8034 9.8034 10.6224 10.6224 11.1848 11.1848 11.9684 11.9684 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 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 k = 0.1667-0.3072 0.2125 ( 12571 PWs) bands (ev): -41.4402 -41.4402 -22.2144 -22.2144 -21.2741 -21.2741 -21.2002 -21.2002 -21.1679 -21.1679 -20.5689 -20.5689 -20.5069 -20.5069 -7.6995 -7.6995 -4.8048 -4.8048 -4.5705 -4.5705 -4.4265 -4.4265 -2.8903 -2.8903 -2.6388 -2.6388 -2.5718 -2.5718 -2.3409 -2.3409 -2.1275 -2.1275 -1.9836 -1.9836 -1.7677 -1.7677 -1.5762 -1.5762 -1.4844 -1.4844 -1.4328 -1.4328 -1.3578 -1.3578 -1.0968 -1.0968 -0.9898 -0.9898 -0.9282 -0.9282 5.4470 5.4470 9.7858 9.7858 10.6579 10.6579 11.0804 11.0804 12.2047 12.2047 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 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 k = 0.1667-0.3072 0.4249 ( 12559 PWs) bands (ev): -41.4402 -41.4402 -22.1660 -22.1660 -21.2886 -21.2886 -21.2270 -21.2270 -21.1711 -21.1711 -20.5867 -20.5867 -20.5096 -20.5096 -7.6245 -7.6245 -4.7069 -4.7069 -4.5346 -4.5346 -4.3793 -4.3793 -2.8820 -2.8820 -2.7064 -2.7064 -2.5383 -2.5383 -2.3254 -2.3254 -2.3046 -2.3046 -1.9892 -1.9892 -1.7502 -1.7502 -1.5840 -1.5840 -1.5410 -1.5410 -1.5081 -1.5081 -1.4064 -1.4064 -1.0828 -1.0828 -1.0256 -1.0256 -0.9573 -0.9573 5.7302 5.7302 9.7677 9.7677 10.5467 10.5467 11.0771 11.0771 12.7636 12.7636 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 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 k = 0.1667-0.3072-0.6374 ( 12572 PWs) bands (ev): -41.4402 -41.4402 -22.1395 -22.1395 -21.2991 -21.2991 -21.2351 -21.2351 -21.1805 -21.1805 -20.5729 -20.5729 -20.5303 -20.5303 -7.5835 -7.5835 -4.7117 -4.7117 -4.4730 -4.4730 -4.3322 -4.3322 -2.8615 -2.8615 -2.6921 -2.6921 -2.6684 -2.6684 -2.5060 -2.5060 -2.1430 -2.1430 -1.9051 -1.9051 -1.7600 -1.7600 -1.6921 -1.6921 -1.6246 -1.6246 -1.4503 -1.4503 -1.4095 -1.4095 -1.0832 -1.0832 -1.0232 -1.0232 -1.0006 -1.0006 5.8626 5.8626 9.8968 9.8968 10.4384 10.4384 10.9885 10.9885 12.7338 12.7338 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 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 k = 0.1667-0.3072-0.4249 ( 12559 PWs) bands (ev): -41.4402 -41.4402 -22.1658 -22.1658 -21.2883 -21.2883 -21.2289 -21.2289 -21.1712 -21.1712 -20.5753 -20.5753 -20.5196 -20.5196 -7.6231 -7.6231 -4.7572 -4.7572 -4.5463 -4.5463 -4.2976 -4.2976 -2.8967 -2.8967 -2.8310 -2.8310 -2.4071 -2.4071 -2.3536 -2.3536 -2.2020 -2.2020 -1.9891 -1.9891 -1.8647 -1.8647 -1.6804 -1.6804 -1.4838 -1.4838 -1.4389 -1.4389 -1.3926 -1.3926 -1.0788 -1.0788 -1.0536 -1.0536 -0.9499 -0.9499 5.7236 5.7236 9.9040 9.9040 10.4739 10.4739 11.0526 11.0526 12.5183 12.5183 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 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 k = 0.1667-0.3072-0.2125 ( 12571 PWs) bands (ev): -41.4402 -41.4402 -22.2144 -22.2144 -21.2741 -21.2741 -21.2002 -21.2002 -21.1679 -21.1679 -20.5689 -20.5689 -20.5069 -20.5069 -7.6995 -7.6995 -4.8048 -4.8048 -4.5705 -4.5705 -4.4265 -4.4265 -2.8903 -2.8903 -2.6388 -2.6388 -2.5718 -2.5718 -2.3409 -2.3409 -2.1275 -2.1275 -1.9836 -1.9836 -1.7677 -1.7677 -1.5762 -1.5762 -1.4844 -1.4844 -1.4328 -1.4328 -1.3578 -1.3578 -1.0968 -1.0968 -0.9898 -0.9898 -0.9282 -0.9282 5.4470 5.4470 9.7858 9.7858 10.6579 10.6579 11.0804 11.0804 12.2047 12.2047 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 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 k = 0.3333-0.2168-0.1499 ( 12554 PWs) bands (ev): -41.4402 -41.4402 -22.2139 -22.2139 -21.3059 -21.3059 -21.1824 -21.1824 -21.1490 -21.1490 -20.5521 -20.5521 -20.5292 -20.5292 -7.7080 -7.7080 -4.8811 -4.8811 -4.5176 -4.5176 -4.3551 -4.3551 -2.8509 -2.8509 -2.7042 -2.7042 -2.4499 -2.4499 -2.3539 -2.3539 -2.2490 -2.2490 -1.9926 -1.9926 -1.7574 -1.7574 -1.6890 -1.6890 -1.4958 -1.4958 -1.3625 -1.3625 -1.3154 -1.3154 -1.0873 -1.0873 -0.9809 -0.9809 -0.9420 -0.9420 5.4407 5.4407 9.6868 9.6868 10.8218 10.8218 11.3140 11.3140 11.7370 11.7370 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 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 k = 0.3333-0.2168 0.0625 ( 12551 PWs) bands (ev): -41.4402 -41.4402 -22.2175 -22.2175 -21.2697 -21.2697 -21.1980 -21.1980 -21.1743 -21.1743 -20.5591 -20.5591 -20.5131 -20.5131 -7.6919 -7.6919 -4.8279 -4.8279 -4.5794 -4.5794 -4.3675 -4.3675 -2.8450 -2.8450 -2.7850 -2.7850 -2.4975 -2.4975 -2.3576 -2.3576 -2.1347 -2.1347 -1.9239 -1.9239 -1.7719 -1.7719 -1.6239 -1.6239 -1.5008 -1.5008 -1.4035 -1.4035 -1.3588 -1.3588 -1.1015 -1.1015 -0.9947 -0.9947 -0.9485 -0.9485 5.4364 5.4364 9.9329 9.9329 10.5779 10.5779 10.9924 10.9924 12.1857 12.1857 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 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 k = 0.3333-0.2168 0.2750 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1838 -22.1838 -21.2563 -21.2563 -21.2153 -21.2153 -21.2030 -21.2030 -20.5989 -20.5989 -20.4865 -20.4865 -7.6247 -7.6247 -4.7199 -4.7199 -4.5413 -4.5413 -4.4054 -4.4054 -2.9431 -2.9431 -2.8069 -2.8069 -2.4290 -2.4290 -2.2565 -2.2565 -2.1100 -2.1100 -2.0606 -2.0606 -1.7981 -1.7981 -1.6944 -1.6944 -1.5663 -1.5663 -1.4025 -1.4025 -1.3755 -1.3755 -1.1214 -1.1214 -1.0508 -1.0508 -0.9406 -0.9406 5.6647 5.6647 9.8789 9.8789 10.5667 10.5667 10.9612 10.9612 12.7175 12.7175 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 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 k = 0.3333-0.2168-0.7873 ( 12547 PWs) bands (ev): -41.4402 -41.4402 -22.1433 -22.1433 -21.2836 -21.2836 -21.2287 -21.2287 -21.2003 -21.2003 -20.6064 -20.6064 -20.4943 -20.4943 -7.5694 -7.5694 -4.6638 -4.6638 -4.4686 -4.4686 -4.4024 -4.4024 -2.9013 -2.9013 -2.8326 -2.8326 -2.5059 -2.5059 -2.4292 -2.4292 -2.0780 -2.0780 -1.9778 -1.9778 -1.7483 -1.7483 -1.7043 -1.7043 -1.6806 -1.6806 -1.4772 -1.4772 -1.3616 -1.3616 -1.1188 -1.1188 -1.0771 -1.0771 -0.9510 -0.9510 5.8827 5.8827 9.8359 9.8359 10.5462 10.5462 10.9348 10.9348 12.8260 12.8260 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 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 k = 0.3333-0.2168-0.5749 ( 12556 PWs) bands (ev): -41.4402 -41.4402 -22.1395 -22.1395 -21.2934 -21.2934 -21.2470 -21.2470 -21.1740 -21.1740 -20.5742 -20.5742 -20.5292 -20.5292 -7.5835 -7.5835 -4.7100 -4.7100 -4.4738 -4.4738 -4.3341 -4.3341 -2.8494 -2.8494 -2.6743 -2.6743 -2.6391 -2.6391 -2.5913 -2.5913 -2.1222 -2.1222 -1.8698 -1.8698 -1.7494 -1.7494 -1.7150 -1.7150 -1.5969 -1.5969 -1.5550 -1.5550 -1.3467 -1.3467 -1.0793 -1.0793 -1.0411 -1.0411 -0.9890 -0.9890 5.8626 5.8626 9.9440 9.9440 10.3068 10.3068 11.1356 11.1356 12.5004 12.5004 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 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 k = 0.3333-0.2168-0.3624 ( 12573 PWs) bands (ev): -41.4402 -41.4402 -22.1763 -22.1763 -21.3134 -21.3134 -21.2127 -21.2127 -21.1455 -21.1455 -20.5626 -20.5626 -20.5349 -20.5349 -7.6550 -7.6550 -4.8232 -4.8232 -4.4663 -4.4663 -4.3377 -4.3377 -2.8842 -2.8842 -2.6328 -2.6328 -2.5655 -2.5655 -2.3191 -2.3191 -2.3068 -2.3068 -2.0102 -2.0102 -1.7553 -1.7553 -1.7118 -1.7118 -1.5399 -1.5399 -1.4155 -1.4155 -1.3488 -1.3488 -1.0533 -1.0533 -1.0085 -1.0085 -0.9635 -0.9635 5.6509 5.6509 9.6707 9.6707 10.6743 10.6743 11.3981 11.3981 11.9516 11.9516 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 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 k = 0.3333-0.0179-0.2249 ( 12551 PWs) bands (ev): -41.4402 -41.4402 -22.2177 -22.2177 -21.2693 -21.2693 -21.2046 -21.2046 -21.1663 -21.1663 -20.5728 -20.5728 -20.5011 -20.5011 -7.6932 -7.6932 -4.7789 -4.7789 -4.5527 -4.5527 -4.4627 -4.4627 -2.8580 -2.8580 -2.6748 -2.6748 -2.5234 -2.5234 -2.3818 -2.3818 -2.1650 -2.1650 -1.9889 -1.9889 -1.6955 -1.6955 -1.5745 -1.5745 -1.5318 -1.5318 -1.4195 -1.4195 -1.3840 -1.3840 -1.0968 -1.0968 -0.9838 -0.9838 -0.9487 -0.9487 5.4452 5.4452 9.7239 9.7239 10.6695 10.6695 11.1941 11.1941 12.1923 12.1923 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 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 k = 0.3333-0.0179-0.0124 ( 12542 PWs) bands (ev): -41.4402 -41.4402 -22.2458 -22.2458 -21.2580 -21.2580 -21.2066 -21.2066 -21.1548 -21.1548 -20.5415 -20.5415 -20.5154 -20.5154 -7.7152 -7.7152 -4.7983 -4.7983 -4.5883 -4.5883 -4.4695 -4.4695 -2.8226 -2.8226 -2.6899 -2.6899 -2.5986 -2.5986 -2.3753 -2.3753 -2.1483 -2.1483 -1.8189 -1.8189 -1.7334 -1.7334 -1.5611 -1.5611 -1.5075 -1.5075 -1.4539 -1.4539 -1.3175 -1.3175 -1.1627 -1.1627 -0.9740 -0.9740 -0.9458 -0.9458 5.2899 5.2899 9.8009 9.8009 10.6192 10.6192 11.3167 11.3167 11.8142 11.8142 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 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 k = 0.3333-0.0179 0.2001 ( 12551 PWs) bands (ev): -41.4402 -41.4402 -22.2268 -22.2268 -21.2701 -21.2701 -21.1968 -21.1968 -21.1698 -21.1698 -20.5623 -20.5623 -20.5040 -20.5040 -7.6724 -7.6724 -4.7364 -4.7364 -4.5591 -4.5591 -4.4626 -4.4626 -2.8552 -2.8552 -2.6837 -2.6837 -2.5489 -2.5489 -2.4064 -2.4064 -2.1025 -2.1025 -1.9043 -1.9043 -1.7639 -1.7639 -1.6717 -1.6717 -1.5043 -1.5043 -1.4436 -1.4436 -1.3615 -1.3615 -1.1566 -1.1566 -0.9948 -0.9948 -0.9639 -0.9639 5.4313 5.4313 9.7242 9.7242 10.7180 10.7180 11.1766 11.1766 12.1449 12.1449 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 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 k = 0.3333-0.0179-0.8623 ( 12535 PWs) bands (ev): -41.4402 -41.4402 -22.1763 -22.1763 -21.2779 -21.2779 -21.2275 -21.2275 -21.1770 -21.1770 -20.5817 -20.5817 -20.5068 -20.5068 -7.6049 -7.6049 -4.6889 -4.6889 -4.5044 -4.5044 -4.3908 -4.3908 -2.8353 -2.8353 -2.6854 -2.6854 -2.6277 -2.6277 -2.3227 -2.3227 -2.2275 -2.2275 -2.0033 -2.0033 -1.7541 -1.7541 -1.6858 -1.6858 -1.5575 -1.5575 -1.4969 -1.4969 -1.4012 -1.4012 -1.1197 -1.1197 -1.0337 -1.0337 -0.9919 -0.9919 5.7289 5.7289 9.7995 9.7995 10.4910 10.4910 11.1484 11.1484 12.6870 12.6870 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 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 k = 0.3333-0.0179-0.6498 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1431 -22.1431 -21.3014 -21.3014 -21.2182 -21.2182 -21.1931 -21.1931 -20.5792 -20.5792 -20.5218 -20.5218 -7.5788 -7.5788 -4.6911 -4.6911 -4.4676 -4.4676 -4.3518 -4.3518 -2.8322 -2.8322 -2.6730 -2.6730 -2.6077 -2.6077 -2.5690 -2.5690 -2.0861 -2.0861 -2.0340 -2.0340 -1.7415 -1.7415 -1.6969 -1.6969 -1.5789 -1.5789 -1.5105 -1.5105 -1.3873 -1.3873 -1.1084 -1.1084 -1.0411 -1.0411 -0.9974 -0.9974 5.8726 5.8726 9.9399 9.9399 10.4105 10.4105 10.8973 10.8973 13.0129 13.0129 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 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 k = 0.3333-0.0179-0.4373 ( 12559 PWs) bands (ev): -41.4402 -41.4402 -22.1660 -22.1660 -21.2886 -21.2886 -21.2270 -21.2270 -21.1712 -21.1712 -20.5867 -20.5867 -20.5096 -20.5096 -7.6245 -7.6245 -4.7069 -4.7069 -4.5346 -4.5346 -4.3793 -4.3793 -2.8820 -2.8820 -2.7064 -2.7064 -2.5383 -2.5383 -2.3254 -2.3254 -2.3046 -2.3046 -1.9892 -1.9892 -1.7502 -1.7502 -1.5840 -1.5840 -1.5410 -1.5410 -1.5081 -1.5081 -1.4064 -1.4064 -1.0828 -1.0828 -1.0256 -1.0256 -0.9573 -0.9573 5.7302 5.7302 9.7677 9.7677 10.5467 10.5467 11.0771 11.0771 12.7636 12.7636 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 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 k = 0.3333 0.1809-0.2998 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1838 -22.1838 -21.2563 -21.2563 -21.2153 -21.2153 -21.2030 -21.2030 -20.5989 -20.5989 -20.4865 -20.4865 -7.6247 -7.6247 -4.7198 -4.7198 -4.5412 -4.5412 -4.4054 -4.4054 -2.9431 -2.9431 -2.8069 -2.8069 -2.4290 -2.4290 -2.2565 -2.2565 -2.1099 -2.1099 -2.0605 -2.0605 -1.7980 -1.7980 -1.6944 -1.6944 -1.5663 -1.5663 -1.4025 -1.4025 -1.3755 -1.3755 -1.1214 -1.1214 -1.0508 -1.0508 -0.9405 -0.9405 5.6647 5.6647 9.8789 9.8789 10.5667 10.5667 10.9612 10.9612 12.7175 12.7175 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 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 k = 0.3333 0.1809-0.0874 ( 12551 PWs) bands (ev): -41.4402 -41.4402 -22.2268 -22.2268 -21.2701 -21.2701 -21.1967 -21.1967 -21.1698 -21.1698 -20.5623 -20.5623 -20.5040 -20.5040 -7.6724 -7.6724 -4.7364 -4.7364 -4.5591 -4.5591 -4.4626 -4.4626 -2.8552 -2.8552 -2.6837 -2.6837 -2.5489 -2.5489 -2.4064 -2.4064 -2.1025 -2.1025 -1.9043 -1.9043 -1.7638 -1.7638 -1.6717 -1.6717 -1.5043 -1.5043 -1.4436 -1.4436 -1.3615 -1.3615 -1.1566 -1.1566 -0.9948 -0.9948 -0.9639 -0.9639 5.4313 5.4313 9.7242 9.7242 10.7180 10.7180 11.1766 11.1766 12.1448 12.1448 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 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 k = 0.3333 0.1809 0.1251 ( 12559 PWs) bands (ev): -41.4402 -41.4402 -22.2323 -22.2323 -21.3057 -21.3057 -21.1740 -21.1740 -21.1483 -21.1483 -20.5342 -20.5342 -20.5340 -20.5340 -7.6674 -7.6674 -4.7308 -4.7308 -4.5232 -4.5232 -4.4511 -4.4511 -2.7400 -2.7400 -2.6998 -2.6998 -2.6749 -2.6749 -2.2362 -2.2362 -2.2341 -2.2341 -1.9516 -1.9516 -1.7591 -1.7591 -1.6699 -1.6699 -1.6671 -1.6671 -1.3284 -1.3284 -1.3039 -1.3039 -1.2523 -1.2523 -0.9897 -0.9897 -0.9640 -0.9640 5.4193 5.4193 9.4698 9.4698 11.1136 11.1136 11.5378 11.5378 11.6319 11.6319 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 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 k = 0.3333 0.1809-0.9372 ( 12538 PWs) bands (ev): -41.4402 -41.4402 -22.1963 -22.1963 -21.3065 -21.3065 -21.2030 -21.2030 -21.1528 -21.1528 -20.5470 -20.5470 -20.5359 -20.5359 -7.6154 -7.6154 -4.7122 -4.7122 -4.5052 -4.5052 -4.3467 -4.3467 -2.7677 -2.7677 -2.7075 -2.7075 -2.6281 -2.6281 -2.3349 -2.3349 -2.2336 -2.2336 -1.9830 -1.9830 -1.7467 -1.7467 -1.7212 -1.7212 -1.6549 -1.6549 -1.4790 -1.4790 -1.3357 -1.3357 -1.1725 -1.1725 -1.0241 -1.0241 -0.9912 -0.9912 5.6422 5.6422 9.5670 9.5670 10.7695 10.7695 11.4395 11.4395 12.1609 12.1609 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 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 k = 0.3333 0.1809-0.7248 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1501 -22.1501 -21.2866 -21.2866 -21.2430 -21.2430 -21.1799 -21.1799 -20.5714 -20.5714 -20.5243 -20.5243 -7.5653 -7.5653 -4.6993 -4.6993 -4.4583 -4.4583 -4.3248 -4.3248 -2.8752 -2.8752 -2.6364 -2.6364 -2.5969 -2.5969 -2.5009 -2.5009 -2.1968 -2.1968 -1.9039 -1.9039 -1.7728 -1.7728 -1.7168 -1.7168 -1.6417 -1.6417 -1.5689 -1.5689 -1.3588 -1.3588 -1.1251 -1.1251 -1.0837 -1.0837 -0.9869 -0.9869 5.8758 5.8758 9.9611 9.9611 10.3567 10.3567 11.0500 11.0500 12.6135 12.6135 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 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 k = 0.3333 0.1809-0.5123 ( 12537 PWs) bands (ev): -41.4402 -41.4402 -22.1429 -22.1429 -21.2905 -21.2905 -21.2229 -21.2229 -21.1999 -21.1999 -20.6039 -20.6039 -20.4964 -20.4964 -7.5696 -7.5696 -4.6988 -4.6988 -4.4859 -4.4859 -4.3418 -4.3418 -2.9509 -2.9509 -2.8524 -2.8524 -2.4200 -2.4200 -2.2710 -2.2710 -2.2033 -2.2033 -2.0021 -2.0021 -1.8637 -1.8637 -1.7277 -1.7277 -1.5721 -1.5721 -1.4588 -1.4588 -1.3622 -1.3622 -1.1361 -1.1361 -1.1022 -1.1022 -0.9332 -0.9332 5.8868 5.8868 9.9261 9.9261 10.5255 10.5255 10.8528 10.8528 12.8064 12.8064 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 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 k = 0.3333-0.8132 0.0750 ( 12547 PWs) bands (ev): -41.4402 -41.4402 -22.1430 -22.1430 -21.2831 -21.2831 -21.2320 -21.2320 -21.1990 -21.1990 -20.5993 -20.5993 -20.5001 -20.5001 -7.5679 -7.5679 -4.7228 -4.7228 -4.5016 -4.5016 -4.2875 -4.2875 -2.9590 -2.9590 -2.8826 -2.8826 -2.4311 -2.4311 -2.3485 -2.3485 -2.0765 -2.0765 -1.9797 -1.9797 -1.8899 -1.8899 -1.7713 -1.7713 -1.5362 -1.5362 -1.4719 -1.4719 -1.3622 -1.3622 -1.1267 -1.1267 -1.0821 -1.0821 -0.9503 -0.9503 5.8754 5.8754 10.0028 10.0028 10.4276 10.4276 10.9504 10.9504 12.4945 12.4945 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 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 k = 0.3333-0.8132 0.2874 ( 12535 PWs) bands (ev): -41.4402 -41.4402 -22.1761 -22.1761 -21.2790 -21.2790 -21.2256 -21.2256 -21.1793 -21.1793 -20.5704 -20.5704 -20.5167 -20.5167 -7.6034 -7.6034 -4.7482 -4.7482 -4.5218 -4.5218 -4.2914 -4.2914 -2.8919 -2.8919 -2.8022 -2.8022 -2.4171 -2.4171 -2.3355 -2.3355 -2.2760 -2.2760 -1.9229 -1.9229 -1.8240 -1.8240 -1.7227 -1.7227 -1.5609 -1.5609 -1.4881 -1.4881 -1.3784 -1.3784 -1.1150 -1.1150 -1.0390 -1.0390 -0.9931 -0.9931 5.7220 5.7220 9.8975 9.8975 10.5551 10.5551 11.0241 11.0241 12.4009 12.4009 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 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 k = 0.3333-0.8132 0.4999 ( 12538 PWs) bands (ev): -41.4402 -41.4402 -22.1963 -22.1963 -21.3065 -21.3065 -21.2030 -21.2030 -21.1528 -21.1528 -20.5470 -20.5470 -20.5359 -20.5359 -7.6154 -7.6154 -4.7122 -4.7122 -4.5052 -4.5052 -4.3467 -4.3467 -2.7677 -2.7677 -2.7075 -2.7075 -2.6281 -2.6281 -2.3349 -2.3349 -2.2336 -2.2336 -1.9830 -1.9830 -1.7467 -1.7467 -1.7212 -1.7212 -1.6549 -1.6549 -1.4790 -1.4790 -1.3357 -1.3357 -1.1725 -1.1725 -1.0241 -1.0241 -0.9912 -0.9912 5.6422 5.6422 9.5670 9.5670 10.7695 10.7695 11.4395 11.4395 12.1609 12.1609 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 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 k = 0.3333-0.8132-0.5624 ( 12528 PWs) bands (ev): -41.4402 -41.4402 -22.1856 -22.1856 -21.3179 -21.3179 -21.1904 -21.1904 -21.1638 -21.1638 -20.5610 -20.5610 -20.5266 -20.5266 -7.5930 -7.5930 -4.6999 -4.6999 -4.4580 -4.4580 -4.3477 -4.3477 -2.8480 -2.8480 -2.6507 -2.6507 -2.6313 -2.6313 -2.3478 -2.3478 -2.1334 -2.1334 -2.0612 -2.0612 -1.8201 -1.8201 -1.7224 -1.7224 -1.6639 -1.6639 -1.4814 -1.4814 -1.3515 -1.3515 -1.1700 -1.1700 -1.0328 -1.0328 -0.9996 -0.9996 5.7166 5.7166 9.5147 9.5147 10.8750 10.8750 11.3223 11.3223 12.3082 12.3082 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 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 k = 0.3333-0.8132-0.3500 ( 12504 PWs) bands (ev): -41.4402 -41.4402 -22.1538 -22.1538 -21.2882 -21.2882 -21.2295 -21.2295 -21.1901 -21.1901 -20.5676 -20.5676 -20.5254 -20.5254 -7.5582 -7.5582 -4.6633 -4.6633 -4.4629 -4.4629 -4.3503 -4.3503 -2.8530 -2.8530 -2.6476 -2.6476 -2.5895 -2.5895 -2.5399 -2.5399 -2.1092 -2.1092 -1.9829 -1.9829 -1.7822 -1.7822 -1.7122 -1.7122 -1.6359 -1.6359 -1.5437 -1.5437 -1.4080 -1.4080 -1.1278 -1.1278 -1.0509 -1.0509 -1.0205 -1.0205 5.8734 5.8734 9.8340 9.8340 10.5259 10.5259 11.0110 11.0110 12.7348 12.7348 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 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 k = 0.3333-0.8132-0.1375 ( 12540 PWs) bands (ev): -41.4402 -41.4402 -22.1314 -22.1314 -21.2773 -21.2773 -21.2348 -21.2348 -21.2166 -21.2166 -20.5931 -20.5931 -20.5073 -20.5073 -7.5451 -7.5451 -4.6515 -4.6515 -4.4719 -4.4719 -4.3619 -4.3619 -2.8720 -2.8720 -2.8400 -2.8400 -2.5894 -2.5894 -2.4121 -2.4121 -1.9943 -1.9943 -1.9721 -1.9721 -1.8853 -1.8853 -1.7492 -1.7492 -1.5840 -1.5840 -1.4703 -1.4703 -1.4180 -1.4180 -1.1249 -1.1249 -1.0927 -1.0927 -0.9666 -0.9666 5.9530 5.9530 10.0279 10.0279 10.4405 10.4405 10.7600 10.7600 13.0030 13.0030 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 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 k = 0.3333-0.6144 0.0000 ( 12556 PWs) bands (ev): -41.4402 -41.4402 -22.1395 -22.1395 -21.2934 -21.2934 -21.2471 -21.2471 -21.1740 -21.1740 -20.5742 -20.5742 -20.5292 -20.5292 -7.5835 -7.5835 -4.7100 -4.7100 -4.4739 -4.4739 -4.3341 -4.3341 -2.8494 -2.8494 -2.6743 -2.6743 -2.6391 -2.6391 -2.5913 -2.5913 -2.1222 -2.1222 -1.8699 -1.8699 -1.7494 -1.7494 -1.7151 -1.7151 -1.5969 -1.5969 -1.5550 -1.5550 -1.3466 -1.3466 -1.0793 -1.0793 -1.0412 -1.0412 -0.9890 -0.9890 5.8626 5.8626 9.9440 9.9440 10.3068 10.3068 11.1356 11.1356 12.5003 12.5003 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 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 k = 0.3333-0.6144 0.2125 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1428 -22.1428 -21.3009 -21.3009 -21.2273 -21.2273 -21.1857 -21.1857 -20.5642 -20.5642 -20.5358 -20.5358 -7.5772 -7.5772 -4.7523 -4.7523 -4.4322 -4.4322 -4.3120 -4.3120 -2.9107 -2.9107 -2.6913 -2.6913 -2.6278 -2.6278 -2.4317 -2.4317 -2.0863 -2.0863 -2.0043 -2.0043 -1.7827 -1.7827 -1.7534 -1.7534 -1.6017 -1.6017 -1.4559 -1.4559 -1.3918 -1.3918 -1.1100 -1.1100 -1.0443 -1.0443 -0.9884 -0.9884 5.8688 5.8688 9.9614 9.9614 10.4564 10.4564 10.9817 10.9817 12.3668 12.3668 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 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 k = 0.3333-0.6144 0.4249 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1502 -22.1502 -21.2867 -21.2867 -21.2430 -21.2430 -21.1799 -21.1799 -20.5714 -20.5714 -20.5243 -20.5243 -7.5653 -7.5653 -4.6993 -4.6993 -4.4583 -4.4583 -4.3248 -4.3248 -2.8752 -2.8752 -2.6364 -2.6364 -2.5969 -2.5969 -2.5009 -2.5009 -2.1968 -2.1968 -1.9039 -1.9039 -1.7728 -1.7728 -1.7168 -1.7168 -1.6417 -1.6417 -1.5689 -1.5689 -1.3588 -1.3588 -1.1251 -1.1251 -1.0837 -1.0837 -0.9869 -0.9869 5.8758 5.8758 9.9611 9.9611 10.3567 10.3567 11.0500 11.0500 12.6135 12.6135 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 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 k = 0.3333-0.6144-0.6374 ( 12504 PWs) bands (ev): -41.4402 -41.4402 -22.1538 -22.1538 -21.2882 -21.2882 -21.2295 -21.2295 -21.1902 -21.1902 -20.5676 -20.5676 -20.5254 -20.5254 -7.5582 -7.5582 -4.6633 -4.6633 -4.4629 -4.4629 -4.3503 -4.3503 -2.8530 -2.8530 -2.6476 -2.6476 -2.5895 -2.5895 -2.5399 -2.5399 -2.1092 -2.1092 -1.9829 -1.9829 -1.7821 -1.7821 -1.7122 -1.7122 -1.6359 -1.6359 -1.5437 -1.5437 -1.4080 -1.4080 -1.1278 -1.1278 -1.0509 -1.0509 -1.0205 -1.0205 5.8734 5.8734 9.8340 9.8340 10.5259 10.5259 11.0110 11.0110 12.7348 12.7348 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 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 k = 0.3333-0.6144-0.4249 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1502 -22.1502 -21.2866 -21.2866 -21.2430 -21.2430 -21.1799 -21.1799 -20.5714 -20.5714 -20.5243 -20.5243 -7.5653 -7.5653 -4.6993 -4.6993 -4.4583 -4.4583 -4.3248 -4.3248 -2.8752 -2.8752 -2.6364 -2.6364 -2.5969 -2.5969 -2.5009 -2.5009 -2.1968 -2.1968 -1.9039 -1.9039 -1.7728 -1.7728 -1.7168 -1.7168 -1.6417 -1.6417 -1.5689 -1.5689 -1.3588 -1.3588 -1.1252 -1.1252 -1.0837 -1.0837 -0.9869 -0.9869 5.8758 5.8758 9.9611 9.9611 10.3567 10.3567 11.0500 11.0500 12.6135 12.6135 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 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 k = 0.3333-0.6144-0.2125 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1431 -22.1431 -21.3014 -21.3014 -21.2182 -21.2182 -21.1931 -21.1931 -20.5792 -20.5792 -20.5217 -20.5217 -7.5788 -7.5788 -4.6911 -4.6911 -4.4676 -4.4676 -4.3518 -4.3518 -2.8322 -2.8322 -2.6730 -2.6730 -2.6077 -2.6077 -2.5690 -2.5690 -2.0861 -2.0861 -2.0341 -2.0341 -1.7415 -1.7415 -1.6969 -1.6969 -1.5789 -1.5789 -1.5105 -1.5105 -1.3873 -1.3873 -1.1085 -1.1085 -1.0411 -1.0411 -0.9973 -0.9973 5.8726 5.8726 9.9399 9.9399 10.4105 10.4105 10.8973 10.8973 13.0128 13.0128 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 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 k = 0.3333-0.4156-0.0750 ( 12573 PWs) bands (ev): -41.4402 -41.4402 -22.1763 -22.1763 -21.3155 -21.3155 -21.2021 -21.2021 -21.1545 -21.1545 -20.5575 -20.5575 -20.5394 -20.5394 -7.6551 -7.6551 -4.8136 -4.8136 -4.5303 -4.5303 -4.2709 -4.2709 -2.9021 -2.9021 -2.7055 -2.7055 -2.4873 -2.4873 -2.3377 -2.3377 -2.2761 -2.2761 -2.0149 -2.0149 -1.8177 -1.8177 -1.6601 -1.6601 -1.5316 -1.5316 -1.4226 -1.4226 -1.3360 -1.3360 -1.0553 -1.0553 -1.0145 -1.0145 -0.9659 -0.9659 5.6474 5.6474 9.7744 9.7744 10.5275 10.5275 11.2295 11.2295 12.3333 12.3333 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 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 k = 0.3333-0.4156 0.1375 ( 12559 PWs) bands (ev): -41.4402 -41.4402 -22.1658 -22.1658 -21.2882 -21.2882 -21.2289 -21.2289 -21.1711 -21.1711 -20.5753 -20.5753 -20.5197 -20.5197 -7.6231 -7.6231 -4.7572 -4.7572 -4.5464 -4.5464 -4.2976 -4.2976 -2.8967 -2.8967 -2.8310 -2.8310 -2.4071 -2.4071 -2.3536 -2.3536 -2.2020 -2.2020 -1.9891 -1.9891 -1.8647 -1.8647 -1.6804 -1.6804 -1.4839 -1.4839 -1.4389 -1.4389 -1.3926 -1.3926 -1.0788 -1.0788 -1.0536 -1.0536 -0.9499 -0.9499 5.7236 5.7236 9.9040 9.9040 10.4739 10.4739 11.0526 11.0526 12.5183 12.5183 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 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 k = 0.3333-0.4156 0.3500 ( 12537 PWs) bands (ev): -41.4402 -41.4402 -22.1429 -22.1429 -21.2905 -21.2905 -21.2229 -21.2229 -21.1999 -21.1999 -20.6039 -20.6039 -20.4964 -20.4964 -7.5696 -7.5696 -4.6988 -4.6988 -4.4859 -4.4859 -4.3417 -4.3417 -2.9509 -2.9509 -2.8524 -2.8524 -2.4200 -2.4200 -2.2710 -2.2710 -2.2033 -2.2033 -2.0021 -2.0021 -1.8636 -1.8636 -1.7277 -1.7277 -1.5721 -1.5721 -1.4588 -1.4588 -1.3622 -1.3622 -1.1361 -1.1361 -1.1022 -1.1022 -0.9333 -0.9333 5.8868 5.8868 9.9261 9.9261 10.5255 10.5255 10.8528 10.8528 12.8064 12.8064 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 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 k = 0.3333-0.4156-0.7124 ( 12540 PWs) bands (ev): -41.4402 -41.4402 -22.1314 -22.1314 -21.2772 -21.2772 -21.2347 -21.2347 -21.2167 -21.2167 -20.5932 -20.5932 -20.5072 -20.5072 -7.5450 -7.5450 -4.6519 -4.6519 -4.4722 -4.4722 -4.3619 -4.3619 -2.8857 -2.8857 -2.8190 -2.8190 -2.5728 -2.5728 -2.4321 -2.4321 -2.0686 -2.0686 -1.9325 -1.9325 -1.8685 -1.8685 -1.7050 -1.7050 -1.5907 -1.5907 -1.4875 -1.4875 -1.4270 -1.4270 -1.1377 -1.1377 -1.0700 -1.0700 -0.9730 -0.9730 5.9528 5.9528 10.0141 10.0141 10.4780 10.4780 10.7410 10.7410 12.9296 12.9296 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 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 k = 0.3333-0.4156-0.4999 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1428 -22.1428 -21.3009 -21.3009 -21.2272 -21.2272 -21.1857 -21.1857 -20.5642 -20.5642 -20.5358 -20.5358 -7.5772 -7.5772 -4.7523 -4.7523 -4.4322 -4.4322 -4.3120 -4.3120 -2.9107 -2.9107 -2.6912 -2.6912 -2.6278 -2.6278 -2.4316 -2.4316 -2.0863 -2.0863 -2.0042 -2.0042 -1.7827 -1.7827 -1.7534 -1.7534 -1.6017 -1.6017 -1.4559 -1.4559 -1.3918 -1.3918 -1.1100 -1.1100 -1.0444 -1.0444 -0.9884 -0.9884 5.8688 5.8688 9.9614 9.9614 10.4564 10.4564 10.9817 10.9817 12.3668 12.3668 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 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 k = 0.3333-0.4156-0.2874 ( 12545 PWs) bands (ev): -41.4402 -41.4402 -22.1649 -22.1649 -21.3289 -21.3289 -21.1938 -21.1938 -21.1597 -21.1597 -20.5736 -20.5736 -20.5282 -20.5282 -7.6337 -7.6337 -4.8331 -4.8331 -4.4334 -4.4334 -4.2889 -4.2889 -2.9475 -2.9475 -2.6560 -2.6560 -2.4333 -2.4333 -2.4123 -2.4123 -2.2191 -2.2191 -2.0602 -2.0602 -1.8604 -1.8604 -1.7192 -1.7192 -1.5276 -1.5276 -1.4255 -1.4255 -1.3188 -1.3188 -1.0867 -1.0867 -1.0484 -1.0484 -0.9509 -0.9509 5.7271 5.7271 9.7328 9.7328 10.7306 10.7306 11.0623 11.0623 12.2222 12.2222 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 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 k =-0.5000 0.3251 0.2249 ( 12574 PWs) bands (ev): -41.4402 -41.4402 -22.1751 -22.1751 -21.3499 -21.3499 -21.1778 -21.1778 -21.1366 -21.1366 -20.5688 -20.5688 -20.5372 -20.5372 -7.6648 -7.6648 -4.9056 -4.9056 -4.4332 -4.4332 -4.2034 -4.2034 -2.9961 -2.9961 -2.5897 -2.5897 -2.4698 -2.4698 -2.2978 -2.2978 -2.2339 -2.2339 -2.0640 -2.0640 -1.9708 -1.9708 -1.8091 -1.8091 -1.4977 -1.4977 -1.3385 -1.3385 -1.2842 -1.2842 -1.0689 -1.0689 -1.0245 -1.0245 -0.9533 -0.9533 5.6497 5.6497 9.5976 9.5976 10.9488 10.9488 11.4937 11.4937 11.5538 11.5538 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 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 k =-0.5000 0.3251 0.4373 ( 12560 PWs) bands (ev): -41.4402 -41.4402 -22.1651 -22.1651 -21.3259 -21.3259 -21.1977 -21.1977 -21.1596 -21.1596 -20.5589 -20.5589 -20.5420 -20.5420 -7.6321 -7.6321 -4.8466 -4.8466 -4.4585 -4.4585 -4.2337 -4.2337 -2.9749 -2.9749 -2.6878 -2.6878 -2.4656 -2.4656 -2.3925 -2.3925 -2.1918 -2.1918 -2.0110 -2.0110 -1.8994 -1.8994 -1.6933 -1.6933 -1.5651 -1.5651 -1.3812 -1.3812 -1.3450 -1.3450 -1.0638 -1.0638 -1.0337 -1.0337 -0.9749 -0.9749 5.7160 5.7160 9.7774 9.7774 10.6512 10.6512 11.2392 11.2392 11.9664 11.9664 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 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 k =-0.5000 0.3251 0.6498 ( 12547 PWs) bands (ev): -41.4402 -41.4402 -22.1430 -22.1430 -21.2831 -21.2831 -21.2320 -21.2320 -21.1990 -21.1990 -20.5993 -20.5993 -20.5001 -20.5001 -7.5679 -7.5679 -4.7228 -4.7228 -4.5016 -4.5016 -4.2875 -4.2875 -2.9590 -2.9590 -2.8826 -2.8826 -2.4311 -2.4311 -2.3485 -2.3485 -2.0765 -2.0765 -1.9797 -1.9797 -1.8899 -1.8899 -1.7713 -1.7713 -1.5362 -1.5362 -1.4720 -1.4720 -1.3622 -1.3622 -1.1266 -1.1266 -1.0821 -1.0821 -0.9503 -0.9503 5.8754 5.8754 10.0028 10.0028 10.4276 10.4276 10.9504 10.9504 12.4945 12.4945 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 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 k =-0.5000 0.3251-0.4125 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1310 -22.1310 -21.2832 -21.2832 -21.2312 -21.2312 -21.2115 -21.2115 -20.6230 -20.6230 -20.4803 -20.4803 -7.5365 -7.5365 -4.6725 -4.6725 -4.5011 -4.5011 -4.3106 -4.3106 -2.9945 -2.9945 -2.9449 -2.9449 -2.4278 -2.4278 -2.1517 -2.1517 -2.1037 -2.1037 -1.9391 -1.9391 -1.9273 -1.9273 -1.8705 -1.8705 -1.6653 -1.6653 -1.3861 -1.3861 -1.3501 -1.3501 -1.1658 -1.1658 -1.1278 -1.1278 -0.9234 -0.9234 5.9699 5.9699 9.9121 9.9121 10.5265 10.5265 10.9082 10.9082 12.7022 12.7022 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 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 k =-0.5000 0.5239 0.1499 ( 12560 PWs) bands (ev): -41.4402 -41.4402 -22.1653 -22.1653 -21.3259 -21.3259 -21.1957 -21.1957 -21.1601 -21.1601 -20.5788 -20.5788 -20.5234 -20.5234 -7.6335 -7.6335 -4.8081 -4.8081 -4.4594 -4.4594 -4.2924 -4.2924 -2.8793 -2.8793 -2.6799 -2.6799 -2.5829 -2.5829 -2.4050 -2.4050 -2.1478 -2.1478 -2.0425 -2.0425 -1.8524 -1.8524 -1.7101 -1.7101 -1.5311 -1.5311 -1.4174 -1.4174 -1.3415 -1.3415 -1.0720 -1.0720 -1.0127 -1.0127 -0.9827 -0.9827 5.7229 5.7229 9.6719 9.6719 10.7436 10.7436 11.0933 11.0933 12.3883 12.3883 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 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 k =-0.5000 0.5239 0.3624 ( 12543 PWs) bands (ev): -41.4402 -41.4402 -22.1830 -22.1830 -21.3105 -21.3105 -21.2045 -21.2045 -21.1543 -21.1543 -20.5581 -20.5581 -20.5336 -20.5336 -7.6426 -7.6426 -4.8284 -4.8284 -4.4808 -4.4808 -4.2781 -4.2781 -2.8776 -2.8776 -2.6984 -2.6984 -2.4792 -2.4792 -2.3529 -2.3529 -2.2871 -2.2871 -1.9966 -1.9966 -1.8268 -1.8268 -1.7116 -1.7116 -1.5163 -1.5163 -1.4491 -1.4491 -1.3284 -1.3284 -1.0958 -1.0958 -1.0313 -1.0313 -0.9759 -0.9759 5.6505 5.6505 9.7795 9.7795 10.5968 10.5968 11.2893 11.2893 12.0422 12.0422 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 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 k =-0.5000 0.5239 0.5749 ( 12535 PWs) bands (ev): -41.4402 -41.4402 -22.1761 -22.1761 -21.2789 -21.2789 -21.2256 -21.2256 -21.1793 -21.1793 -20.5704 -20.5704 -20.5167 -20.5167 -7.6034 -7.6034 -4.7482 -4.7482 -4.5218 -4.5218 -4.2914 -4.2914 -2.8919 -2.8919 -2.8022 -2.8022 -2.4171 -2.4171 -2.3355 -2.3355 -2.2760 -2.2760 -1.9229 -1.9229 -1.8240 -1.8240 -1.7227 -1.7227 -1.5609 -1.5609 -1.4881 -1.4881 -1.3785 -1.3785 -1.1150 -1.1150 -1.0390 -1.0390 -0.9931 -0.9931 5.7220 5.7220 9.8975 9.8975 10.5551 10.5551 11.0241 11.0241 12.4009 12.4009 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 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 k =-0.5000 0.5239-0.4875 ( 12516 PWs) bands (ev): -41.4402 -41.4402 -22.1503 -22.1503 -21.2746 -21.2746 -21.2315 -21.2315 -21.2039 -21.2039 -20.6001 -20.6001 -20.4949 -20.4949 -7.5559 -7.5559 -4.6667 -4.6667 -4.5000 -4.5000 -4.3360 -4.3360 -2.9483 -2.9483 -2.8385 -2.8385 -2.4054 -2.4054 -2.3439 -2.3439 -2.1450 -2.1450 -1.9890 -1.9890 -1.8344 -1.8344 -1.7482 -1.7482 -1.6609 -1.6609 -1.4599 -1.4599 -1.3783 -1.3783 -1.1416 -1.1416 -1.0907 -1.0907 -0.9640 -0.9640 5.8841 5.8841 9.9043 9.9043 10.5132 10.5132 10.9240 10.9240 12.8297 12.8297 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 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 k =-0.5000 0.5239-0.2750 ( 12540 PWs) bands (ev): -41.4402 -41.4402 -22.1314 -22.1314 -21.2773 -21.2773 -21.2348 -21.2348 -21.2166 -21.2166 -20.5930 -20.5930 -20.5074 -20.5074 -7.5451 -7.5451 -4.6515 -4.6515 -4.4719 -4.4719 -4.3619 -4.3619 -2.8720 -2.8720 -2.8400 -2.8400 -2.5894 -2.5894 -2.4121 -2.4121 -1.9943 -1.9943 -1.9720 -1.9720 -1.8852 -1.8852 -1.7492 -1.7492 -1.5840 -1.5840 -1.4703 -1.4703 -1.4180 -1.4180 -1.1249 -1.1249 -1.0927 -1.0927 -0.9666 -0.9666 5.9530 5.9530 10.0279 10.0279 10.4405 10.4405 10.7600 10.7600 13.0030 13.0030 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 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 k =-0.5000 0.5239-0.0625 ( 12572 PWs) bands (ev): -41.4402 -41.4402 -22.1395 -22.1395 -21.2991 -21.2991 -21.2351 -21.2351 -21.1805 -21.1805 -20.5729 -20.5729 -20.5303 -20.5303 -7.5835 -7.5835 -4.7117 -4.7117 -4.4730 -4.4730 -4.3321 -4.3321 -2.8615 -2.8615 -2.6921 -2.6921 -2.6684 -2.6684 -2.5060 -2.5060 -2.1431 -2.1431 -1.9051 -1.9051 -1.7600 -1.7600 -1.6921 -1.6921 -1.6246 -1.6246 -1.4503 -1.4503 -1.4095 -1.4095 -1.0832 -1.0832 -1.0232 -1.0232 -1.0006 -1.0006 5.8626 5.8626 9.8968 9.8968 10.4384 10.4384 10.9885 10.9885 12.7338 12.7338 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 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 k =-0.5000 0.7227 0.0750 ( 12547 PWs) bands (ev): -41.4402 -41.4402 -22.1433 -22.1433 -21.2836 -21.2836 -21.2287 -21.2287 -21.2003 -21.2003 -20.6064 -20.6064 -20.4943 -20.4943 -7.5694 -7.5694 -4.6638 -4.6638 -4.4686 -4.4686 -4.4024 -4.4024 -2.9013 -2.9013 -2.8326 -2.8326 -2.5059 -2.5059 -2.4292 -2.4292 -2.0780 -2.0780 -1.9778 -1.9778 -1.7483 -1.7483 -1.7043 -1.7043 -1.6805 -1.6805 -1.4771 -1.4771 -1.3615 -1.3615 -1.1188 -1.1188 -1.0771 -1.0771 -0.9510 -0.9510 5.8827 5.8827 9.8359 9.8359 10.5462 10.5462 10.9348 10.9348 12.8260 12.8260 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 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 k =-0.5000 0.7227 0.2874 ( 12535 PWs) bands (ev): -41.4402 -41.4402 -22.1763 -22.1763 -21.2779 -21.2779 -21.2275 -21.2275 -21.1770 -21.1770 -20.5817 -20.5817 -20.5067 -20.5067 -7.6049 -7.6049 -4.6889 -4.6889 -4.5044 -4.5044 -4.3908 -4.3908 -2.8352 -2.8352 -2.6854 -2.6854 -2.6277 -2.6277 -2.3227 -2.3227 -2.2275 -2.2275 -2.0033 -2.0033 -1.7540 -1.7540 -1.6858 -1.6858 -1.5575 -1.5575 -1.4969 -1.4969 -1.4012 -1.4012 -1.1197 -1.1197 -1.0337 -1.0337 -0.9919 -0.9919 5.7289 5.7289 9.7995 9.7995 10.4910 10.4910 11.1484 11.1484 12.6870 12.6870 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 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 k =-0.5000 0.7227 0.4999 ( 12538 PWs) bands (ev): -41.4402 -41.4402 -22.1963 -22.1963 -21.3065 -21.3065 -21.2030 -21.2030 -21.1528 -21.1528 -20.5470 -20.5470 -20.5358 -20.5358 -7.6154 -7.6154 -4.7122 -4.7122 -4.5052 -4.5052 -4.3467 -4.3467 -2.7677 -2.7677 -2.7075 -2.7075 -2.6281 -2.6281 -2.3349 -2.3349 -2.2336 -2.2336 -1.9830 -1.9830 -1.7467 -1.7467 -1.7212 -1.7212 -1.6549 -1.6549 -1.4789 -1.4789 -1.3357 -1.3357 -1.1725 -1.1725 -1.0241 -1.0241 -0.9912 -0.9912 5.6422 5.6422 9.5670 9.5670 10.7695 10.7695 11.4395 11.4395 12.1609 12.1609 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 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 k =-0.5000 0.7227-0.5624 ( 12528 PWs) bands (ev): -41.4402 -41.4402 -22.1856 -22.1856 -21.3179 -21.3179 -21.1904 -21.1904 -21.1638 -21.1638 -20.5609 -20.5609 -20.5266 -20.5266 -7.5930 -7.5930 -4.6999 -4.6999 -4.4580 -4.4580 -4.3477 -4.3477 -2.8480 -2.8480 -2.6507 -2.6507 -2.6313 -2.6313 -2.3478 -2.3478 -2.1334 -2.1334 -2.0612 -2.0612 -1.8201 -1.8201 -1.7224 -1.7224 -1.6639 -1.6639 -1.4814 -1.4814 -1.3515 -1.3515 -1.1700 -1.1700 -1.0328 -1.0328 -0.9996 -0.9996 5.7166 5.7166 9.5147 9.5147 10.8750 10.8750 11.3223 11.3223 12.3082 12.3082 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 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 k =-0.5000 0.7227-0.3500 ( 12504 PWs) bands (ev): -41.4402 -41.4402 -22.1538 -22.1538 -21.2882 -21.2882 -21.2295 -21.2295 -21.1902 -21.1902 -20.5676 -20.5676 -20.5254 -20.5254 -7.5582 -7.5582 -4.6633 -4.6633 -4.4629 -4.4629 -4.3503 -4.3503 -2.8530 -2.8530 -2.6476 -2.6476 -2.5895 -2.5895 -2.5399 -2.5399 -2.1092 -2.1092 -1.9829 -1.9829 -1.7821 -1.7821 -1.7122 -1.7122 -1.6359 -1.6359 -1.5437 -1.5437 -1.4080 -1.4080 -1.1278 -1.1278 -1.0509 -1.0509 -1.0205 -1.0205 5.8734 5.8734 9.8340 9.8340 10.5259 10.5259 11.0110 11.0110 12.7348 12.7348 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 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 k =-0.5000 0.7227-0.1375 ( 12540 PWs) bands (ev): -41.4402 -41.4402 -22.1314 -22.1314 -21.2772 -21.2772 -21.2347 -21.2347 -21.2167 -21.2167 -20.5933 -20.5933 -20.5072 -20.5072 -7.5450 -7.5450 -4.6519 -4.6519 -4.4722 -4.4722 -4.3619 -4.3619 -2.8857 -2.8857 -2.8190 -2.8190 -2.5728 -2.5728 -2.4321 -2.4321 -2.0686 -2.0686 -1.9325 -1.9325 -1.8685 -1.8685 -1.7050 -1.7050 -1.5907 -1.5907 -1.4875 -1.4875 -1.4270 -1.4270 -1.1377 -1.1377 -1.0700 -1.0700 -0.9730 -0.9730 5.9528 5.9528 10.0141 10.0141 10.4780 10.4780 10.7410 10.7410 12.9296 12.9296 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 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 k =-0.5000-0.2713 0.4498 ( 12550 PWs) bands (ev): -41.4402 -41.4402 -22.1310 -22.1310 -21.2833 -21.2833 -21.2312 -21.2312 -21.2115 -21.2115 -20.6230 -20.6230 -20.4803 -20.4803 -7.5365 -7.5365 -4.6725 -4.6725 -4.5011 -4.5011 -4.3107 -4.3107 -2.9945 -2.9945 -2.9449 -2.9449 -2.4278 -2.4278 -2.1518 -2.1518 -2.1037 -2.1037 -1.9391 -1.9391 -1.9273 -1.9273 -1.8706 -1.8706 -1.6652 -1.6652 -1.3860 -1.3860 -1.3501 -1.3501 -1.1659 -1.1659 -1.1278 -1.1278 -0.9233 -0.9233 5.9699 5.9699 9.9121 9.9121 10.5265 10.5265 10.9082 10.9082 12.7022 12.7022 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 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 k =-0.5000-0.2713 0.6622 ( 12516 PWs) bands (ev): -41.4402 -41.4402 -22.1503 -22.1503 -21.2746 -21.2746 -21.2315 -21.2315 -21.2039 -21.2039 -20.6001 -20.6001 -20.4949 -20.4949 -7.5559 -7.5559 -4.6667 -4.6667 -4.5000 -4.5000 -4.3360 -4.3360 -2.9483 -2.9483 -2.8385 -2.8385 -2.4054 -2.4054 -2.3439 -2.3439 -2.1450 -2.1450 -1.9890 -1.9890 -1.8344 -1.8344 -1.7482 -1.7482 -1.6609 -1.6609 -1.4598 -1.4598 -1.3783 -1.3783 -1.1416 -1.1416 -1.0907 -1.0907 -0.9640 -0.9640 5.8841 5.8841 9.9043 9.9043 10.5132 10.5132 10.9241 10.9241 12.8297 12.8297 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 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 k =-0.5000-0.2713 0.8747 ( 12528 PWs) bands (ev): -41.4402 -41.4402 -22.1856 -22.1856 -21.3179 -21.3179 -21.1905 -21.1905 -21.1638 -21.1638 -20.5610 -20.5610 -20.5266 -20.5266 -7.5930 -7.5930 -4.6999 -4.6999 -4.4580 -4.4580 -4.3477 -4.3477 -2.8480 -2.8480 -2.6507 -2.6507 -2.6313 -2.6313 -2.3479 -2.3479 -2.1334 -2.1334 -2.0612 -2.0612 -1.8201 -1.8201 -1.7224 -1.7224 -1.6639 -1.6639 -1.4814 -1.4814 -1.3515 -1.3515 -1.1700 -1.1700 -1.0328 -1.0328 -0.9996 -0.9996 5.7166 5.7166 9.5147 9.5147 10.8750 10.8750 11.3223 11.3223 12.3082 12.3082 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 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 k =-0.5000-0.2713-0.1876 ( 12514 PWs) bands (ev): -41.4402 -41.4402 -22.2018 -22.2018 -21.3426 -21.3426 -21.1673 -21.1673 -21.1407 -21.1407 -20.5441 -20.5441 -20.5439 -20.5439 -7.6108 -7.6108 -4.7263 -4.7263 -4.4336 -4.4336 -4.3311 -4.3311 -2.7960 -2.7960 -2.7755 -2.7755 -2.5585 -2.5585 -2.2563 -2.2563 -2.1178 -2.1178 -2.1098 -2.1098 -1.8298 -1.8298 -1.8274 -1.8274 -1.7324 -1.7324 -1.3335 -1.3335 -1.3073 -1.3073 -1.2659 -1.2659 -1.0126 -1.0126 -0.9854 -0.9854 5.6342 5.6342 9.2965 9.2965 11.2797 11.2797 11.6673 11.6673 11.7734 11.7734 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 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 the Fermi energy is -0.5868 ev ! total energy = -327.52830020 Ry Harris-Foulkes estimate = -327.52830019 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.80390920 Ry hartree contribution = 114.00875320 Ry xc contribution = -73.89289973 Ry ewald contribution = -190.84024447 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file LiSbF6.save init_run : 9.57s CPU 9.76s WALL ( 1 calls) electrons : 584.05s CPU 590.27s WALL ( 1 calls) Called by init_run: wfcinit : 9.19s CPU 9.29s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 498.91s CPU 504.47s WALL ( 20 calls) sum_band : 83.64s CPU 84.25s WALL ( 20 calls) v_of_rho : 0.12s CPU 0.14s WALL ( 21 calls) v_h : 0.00s CPU 0.01s WALL ( 21 calls) v_xc : 0.12s CPU 0.13s WALL ( 21 calls) newd : 1.22s CPU 1.25s WALL ( 21 calls) mix_rho : 0.14s CPU 0.14s WALL ( 20 calls) Called by c_bands: init_us_2 : 2.42s CPU 2.48s WALL ( 4592 calls) cegterg : 480.25s CPU 483.57s WALL ( 2240 calls) Called by sum_band: sum_band:bec : 3.89s CPU 3.96s WALL ( 2240 calls) addusdens : 1.16s CPU 1.17s WALL ( 20 calls) Called by *egterg: h_psi : 371.30s CPU 374.17s WALL ( 7415 calls) s_psi : 12.60s CPU 12.71s WALL ( 7415 calls) g_psi : 0.92s CPU 0.93s WALL ( 5063 calls) cdiaghg : 45.00s CPU 45.27s WALL ( 7303 calls) cegterg:over : 17.50s CPU 17.45s WALL ( 5063 calls) cegterg:upda : 14.02s CPU 14.23s WALL ( 5063 calls) cegterg:last : 5.83s CPU 5.84s WALL ( 2240 calls) cdiaghg:chol : 2.88s CPU 2.73s WALL ( 7303 calls) cdiaghg:inve : 1.68s CPU 1.51s WALL ( 7303 calls) cdiaghg:para : 2.71s CPU 2.71s WALL ( 14606 calls) Called by h_psi: h_psi:vloc : 340.68s CPU 343.54s WALL ( 7415 calls) h_psi:vnl : 28.62s CPU 28.70s WALL ( 7415 calls) add_vuspsi : 13.50s CPU 13.34s WALL ( 7415 calls) General routines calbec : 20.76s CPU 21.08s WALL ( 9655 calls) fft : 0.14s CPU 0.16s WALL ( 395 calls) fftw : 385.50s CPU 388.25s WALL ( 1669688 calls) Parallel routines fft_scatter : 115.73s CPU 117.36s WALL ( 1670083 calls) PWSCF : 10m 7.15s CPU 10m18.90s WALL This run was terminated on: 18:11:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=