Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:56:50 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 42 22 6 1686 659 105 Max 43 23 7 1690 675 113 Sum 1533 825 241 60765 24001 3947 bravais-lattice index = 14 lattice parameter (alat) = 7.6774 a.u. unit-cell volume = 609.2003 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 7.677364 celldm(2)= 1.000000 celldm(3)= 1.424107 celldm(4)= 0.232090 celldm(5)= 0.232090 celldm(6)= 0.014742 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.014742 0.999891 0.000000 ) a(3) = ( 0.330521 0.325684 1.346390 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.014743 -0.241921 ) b(2) = ( 0.000000 1.000109 -0.241921 ) b(3) = ( 0.000000 0.000000 0.742727 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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= 123 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1485454), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2970907), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428727 -0.0345601), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428727 0.1139853), wk = 0.0081633 k( 6) = ( 0.0000000 0.1428727 0.2625306), wk = 0.0081633 k( 7) = ( 0.0000000 0.1428727 -0.3316508), wk = 0.0081633 k( 8) = ( 0.0000000 0.1428727 -0.1831055), wk = 0.0081633 k( 9) = ( 0.0000000 0.2857453 -0.0691202), wk = 0.0081633 k( 10) = ( 0.0000000 0.2857453 0.0794252), wk = 0.0081633 k( 11) = ( 0.0000000 0.2857453 0.2279705), wk = 0.0081633 k( 12) = ( 0.0000000 0.2857453 -0.3662109), wk = 0.0081633 k( 13) = ( 0.0000000 0.2857453 -0.2176655), wk = 0.0081633 k( 14) = ( 0.0000000 0.4286180 -0.1036803), wk = 0.0081633 k( 15) = ( 0.0000000 0.4286180 0.0448651), wk = 0.0081633 k( 16) = ( 0.0000000 0.4286180 0.1934104), wk = 0.0081633 k( 17) = ( 0.0000000 0.4286180 -0.4007710), wk = 0.0081633 k( 18) = ( 0.0000000 0.4286180 -0.2522256), wk = 0.0081633 k( 19) = ( 0.1428571 -0.0021062 -0.0345601), wk = 0.0081633 k( 20) = ( 0.1428571 -0.0021062 0.1139853), wk = 0.0081633 k( 21) = ( 0.1428571 -0.0021062 0.2625306), wk = 0.0081633 k( 22) = ( 0.1428571 -0.0021062 -0.3316508), wk = 0.0081633 k( 23) = ( 0.1428571 -0.0021062 -0.1831055), wk = 0.0081633 k( 24) = ( 0.1428571 0.1407665 -0.0691202), wk = 0.0081633 k( 25) = ( 0.1428571 0.1407665 0.0794252), wk = 0.0081633 k( 26) = ( 0.1428571 0.1407665 0.2279705), wk = 0.0081633 k( 27) = ( 0.1428571 0.1407665 -0.3662109), wk = 0.0081633 k( 28) = ( 0.1428571 0.1407665 -0.2176655), wk = 0.0081633 k( 29) = ( 0.1428571 0.2836392 -0.1036803), wk = 0.0081633 k( 30) = ( 0.1428571 0.2836392 0.0448651), wk = 0.0081633 k( 31) = ( 0.1428571 0.2836392 0.1934104), wk = 0.0081633 k( 32) = ( 0.1428571 0.2836392 -0.4007710), wk = 0.0081633 k( 33) = ( 0.1428571 0.2836392 -0.2522256), wk = 0.0081633 k( 34) = ( 0.1428571 0.4265118 -0.1382404), wk = 0.0081633 k( 35) = ( 0.1428571 0.4265118 0.0103050), wk = 0.0081633 k( 36) = ( 0.1428571 0.4265118 0.1588503), wk = 0.0081633 k( 37) = ( 0.1428571 0.4265118 -0.4353311), wk = 0.0081633 k( 38) = ( 0.1428571 0.4265118 -0.2867857), wk = 0.0081633 k( 39) = ( 0.1428571 -0.4307242 0.0691202), wk = 0.0081633 k( 40) = ( 0.1428571 -0.4307242 0.2176655), wk = 0.0081633 k( 41) = ( 0.1428571 -0.4307242 0.3662109), wk = 0.0081633 k( 42) = ( 0.1428571 -0.4307242 -0.2279705), wk = 0.0081633 k( 43) = ( 0.1428571 -0.4307242 -0.0794252), wk = 0.0081633 k( 44) = ( 0.1428571 -0.2878515 0.0345601), wk = 0.0081633 k( 45) = ( 0.1428571 -0.2878515 0.1831055), wk = 0.0081633 k( 46) = ( 0.1428571 -0.2878515 0.3316508), wk = 0.0081633 k( 47) = ( 0.1428571 -0.2878515 -0.2625306), wk = 0.0081633 k( 48) = ( 0.1428571 -0.2878515 -0.1139853), wk = 0.0081633 k( 49) = ( 0.1428571 -0.1449788 0.0000000), wk = 0.0081633 k( 50) = ( 0.1428571 -0.1449788 0.1485454), wk = 0.0081633 k( 51) = ( 0.1428571 -0.1449788 0.2970907), wk = 0.0081633 k( 52) = ( 0.1428571 -0.1449788 -0.2970907), wk = 0.0081633 k( 53) = ( 0.1428571 -0.1449788 -0.1485454), wk = 0.0081633 k( 54) = ( 0.2857143 -0.0042123 -0.0691202), wk = 0.0081633 k( 55) = ( 0.2857143 -0.0042123 0.0794252), wk = 0.0081633 k( 56) = ( 0.2857143 -0.0042123 0.2279705), wk = 0.0081633 k( 57) = ( 0.2857143 -0.0042123 -0.3662109), wk = 0.0081633 k( 58) = ( 0.2857143 -0.0042123 -0.2176655), wk = 0.0081633 k( 59) = ( 0.2857143 0.1386603 -0.1036803), wk = 0.0081633 k( 60) = ( 0.2857143 0.1386603 0.0448651), wk = 0.0081633 k( 61) = ( 0.2857143 0.1386603 0.1934104), wk = 0.0081633 k( 62) = ( 0.2857143 0.1386603 -0.4007710), wk = 0.0081633 k( 63) = ( 0.2857143 0.1386603 -0.2522256), wk = 0.0081633 k( 64) = ( 0.2857143 0.2815330 -0.1382404), wk = 0.0081633 k( 65) = ( 0.2857143 0.2815330 0.0103050), wk = 0.0081633 k( 66) = ( 0.2857143 0.2815330 0.1588503), wk = 0.0081633 k( 67) = ( 0.2857143 0.2815330 -0.4353311), wk = 0.0081633 k( 68) = ( 0.2857143 0.2815330 -0.2867857), wk = 0.0081633 k( 69) = ( 0.2857143 0.4244057 -0.1728005), wk = 0.0081633 k( 70) = ( 0.2857143 0.4244057 -0.0242551), wk = 0.0081633 k( 71) = ( 0.2857143 0.4244057 0.1242902), wk = 0.0081633 k( 72) = ( 0.2857143 0.4244057 -0.4698912), wk = 0.0081633 k( 73) = ( 0.2857143 0.4244057 -0.3213458), wk = 0.0081633 k( 74) = ( 0.2857143 -0.4328303 0.0345601), wk = 0.0081633 k( 75) = ( 0.2857143 -0.4328303 0.1831055), wk = 0.0081633 k( 76) = ( 0.2857143 -0.4328303 0.3316508), wk = 0.0081633 k( 77) = ( 0.2857143 -0.4328303 -0.2625306), wk = 0.0081633 k( 78) = ( 0.2857143 -0.4328303 -0.1139853), wk = 0.0081633 k( 79) = ( 0.2857143 -0.2899577 -0.0000000), wk = 0.0081633 k( 80) = ( 0.2857143 -0.2899577 0.1485454), wk = 0.0081633 k( 81) = ( 0.2857143 -0.2899577 0.2970907), wk = 0.0081633 k( 82) = ( 0.2857143 -0.2899577 -0.2970907), wk = 0.0081633 k( 83) = ( 0.2857143 -0.2899577 -0.1485454), wk = 0.0081633 k( 84) = ( 0.2857143 -0.1470850 -0.0345601), wk = 0.0081633 k( 85) = ( 0.2857143 -0.1470850 0.1139853), wk = 0.0081633 k( 86) = ( 0.2857143 -0.1470850 0.2625306), wk = 0.0081633 k( 87) = ( 0.2857143 -0.1470850 -0.3316508), wk = 0.0081633 k( 88) = ( 0.2857143 -0.1470850 -0.1831055), wk = 0.0081633 k( 89) = ( 0.4285714 -0.0063185 -0.1036803), wk = 0.0081633 k( 90) = ( 0.4285714 -0.0063185 0.0448651), wk = 0.0081633 k( 91) = ( 0.4285714 -0.0063185 0.1934104), wk = 0.0081633 k( 92) = ( 0.4285714 -0.0063185 -0.4007710), wk = 0.0081633 k( 93) = ( 0.4285714 -0.0063185 -0.2522256), wk = 0.0081633 k( 94) = ( 0.4285714 0.1365542 -0.1382404), wk = 0.0081633 k( 95) = ( 0.4285714 0.1365542 0.0103050), wk = 0.0081633 k( 96) = ( 0.4285714 0.1365542 0.1588503), wk = 0.0081633 k( 97) = ( 0.4285714 0.1365542 -0.4353311), wk = 0.0081633 k( 98) = ( 0.4285714 0.1365542 -0.2867857), wk = 0.0081633 k( 99) = ( 0.4285714 0.2794268 -0.1728005), wk = 0.0081633 k( 100) = ( 0.4285714 0.2794268 -0.0242551), wk = 0.0081633 k( 101) = ( 0.4285714 0.2794268 0.1242902), wk = 0.0081633 k( 102) = ( 0.4285714 0.2794268 -0.4698912), wk = 0.0081633 k( 103) = ( 0.4285714 0.2794268 -0.3213458), wk = 0.0081633 k( 104) = ( 0.4285714 0.4222995 -0.2073606), wk = 0.0081633 k( 105) = ( 0.4285714 0.4222995 -0.0588152), wk = 0.0081633 k( 106) = ( 0.4285714 0.4222995 0.0897301), wk = 0.0081633 k( 107) = ( 0.4285714 0.4222995 -0.5044513), wk = 0.0081633 k( 108) = ( 0.4285714 0.4222995 -0.3559059), wk = 0.0081633 k( 109) = ( 0.4285714 -0.4349365 0.0000000), wk = 0.0081633 k( 110) = ( 0.4285714 -0.4349365 0.1485454), wk = 0.0081633 k( 111) = ( 0.4285714 -0.4349365 0.2970907), wk = 0.0081633 k( 112) = ( 0.4285714 -0.4349365 -0.2970907), wk = 0.0081633 k( 113) = ( 0.4285714 -0.4349365 -0.1485454), wk = 0.0081633 k( 114) = ( 0.4285714 -0.2920638 -0.0345601), wk = 0.0081633 k( 115) = ( 0.4285714 -0.2920638 0.1139853), wk = 0.0081633 k( 116) = ( 0.4285714 -0.2920638 0.2625306), wk = 0.0081633 k( 117) = ( 0.4285714 -0.2920638 -0.3316508), wk = 0.0081633 k( 118) = ( 0.4285714 -0.2920638 -0.1831055), wk = 0.0081633 k( 119) = ( 0.4285714 -0.1491912 -0.0691202), wk = 0.0081633 k( 120) = ( 0.4285714 -0.1491912 0.0794252), wk = 0.0081633 k( 121) = ( 0.4285714 -0.1491912 0.2279705), wk = 0.0081633 k( 122) = ( 0.4285714 -0.1491912 -0.3662109), wk = 0.0081633 k( 123) = ( 0.4285714 -0.1491912 -0.2176655), wk = 0.0081633 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0081633 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0081633 k( 7) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0081633 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0081633 k( 10) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0081633 k( 12) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0081633 k( 13) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0081633 k( 14) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0081633 k( 15) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0081633 k( 16) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0081633 k( 17) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0081633 k( 18) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0081633 k( 19) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.0000000 0.2000000), wk = 0.0081633 k( 21) = ( 0.1428571 0.0000000 0.4000000), wk = 0.0081633 k( 22) = ( 0.1428571 0.0000000 -0.4000000), wk = 0.0081633 k( 23) = ( 0.1428571 0.0000000 -0.2000000), wk = 0.0081633 k( 24) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0081633 k( 25) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0081633 k( 26) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0081633 k( 27) = ( 0.1428571 0.1428571 -0.4000000), wk = 0.0081633 k( 28) = ( 0.1428571 0.1428571 -0.2000000), wk = 0.0081633 k( 29) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0081633 k( 30) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0081633 k( 31) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0081633 k( 32) = ( 0.1428571 0.2857143 -0.4000000), wk = 0.0081633 k( 33) = ( 0.1428571 0.2857143 -0.2000000), wk = 0.0081633 k( 34) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0081633 k( 35) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0081633 k( 36) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0081633 k( 37) = ( 0.1428571 0.4285714 -0.4000000), wk = 0.0081633 k( 38) = ( 0.1428571 0.4285714 -0.2000000), wk = 0.0081633 k( 39) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0081633 k( 40) = ( 0.1428571 -0.4285714 0.2000000), wk = 0.0081633 k( 41) = ( 0.1428571 -0.4285714 0.4000000), wk = 0.0081633 k( 42) = ( 0.1428571 -0.4285714 -0.4000000), wk = 0.0081633 k( 43) = ( 0.1428571 -0.4285714 -0.2000000), wk = 0.0081633 k( 44) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0081633 k( 45) = ( 0.1428571 -0.2857143 0.2000000), wk = 0.0081633 k( 46) = ( 0.1428571 -0.2857143 0.4000000), wk = 0.0081633 k( 47) = ( 0.1428571 -0.2857143 -0.4000000), wk = 0.0081633 k( 48) = ( 0.1428571 -0.2857143 -0.2000000), wk = 0.0081633 k( 49) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0081633 k( 50) = ( 0.1428571 -0.1428571 0.2000000), wk = 0.0081633 k( 51) = ( 0.1428571 -0.1428571 0.4000000), wk = 0.0081633 k( 52) = ( 0.1428571 -0.1428571 -0.4000000), wk = 0.0081633 k( 53) = ( 0.1428571 -0.1428571 -0.2000000), wk = 0.0081633 k( 54) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0081633 k( 55) = ( 0.2857143 0.0000000 0.2000000), wk = 0.0081633 k( 56) = ( 0.2857143 0.0000000 0.4000000), wk = 0.0081633 k( 57) = ( 0.2857143 0.0000000 -0.4000000), wk = 0.0081633 k( 58) = ( 0.2857143 0.0000000 -0.2000000), wk = 0.0081633 k( 59) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0081633 k( 60) = ( 0.2857143 0.1428571 0.2000000), wk = 0.0081633 k( 61) = ( 0.2857143 0.1428571 0.4000000), wk = 0.0081633 k( 62) = ( 0.2857143 0.1428571 -0.4000000), wk = 0.0081633 k( 63) = ( 0.2857143 0.1428571 -0.2000000), wk = 0.0081633 k( 64) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0081633 k( 65) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0081633 k( 66) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0081633 k( 67) = ( 0.2857143 0.2857143 -0.4000000), wk = 0.0081633 k( 68) = ( 0.2857143 0.2857143 -0.2000000), wk = 0.0081633 k( 69) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0081633 k( 70) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0081633 k( 71) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0081633 k( 72) = ( 0.2857143 0.4285714 -0.4000000), wk = 0.0081633 k( 73) = ( 0.2857143 0.4285714 -0.2000000), wk = 0.0081633 k( 74) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0081633 k( 75) = ( 0.2857143 -0.4285714 0.2000000), wk = 0.0081633 k( 76) = ( 0.2857143 -0.4285714 0.4000000), wk = 0.0081633 k( 77) = ( 0.2857143 -0.4285714 -0.4000000), wk = 0.0081633 k( 78) = ( 0.2857143 -0.4285714 -0.2000000), wk = 0.0081633 k( 79) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0081633 k( 80) = ( 0.2857143 -0.2857143 0.2000000), wk = 0.0081633 k( 81) = ( 0.2857143 -0.2857143 0.4000000), wk = 0.0081633 k( 82) = ( 0.2857143 -0.2857143 -0.4000000), wk = 0.0081633 k( 83) = ( 0.2857143 -0.2857143 -0.2000000), wk = 0.0081633 k( 84) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0081633 k( 85) = ( 0.2857143 -0.1428571 0.2000000), wk = 0.0081633 k( 86) = ( 0.2857143 -0.1428571 0.4000000), wk = 0.0081633 k( 87) = ( 0.2857143 -0.1428571 -0.4000000), wk = 0.0081633 k( 88) = ( 0.2857143 -0.1428571 -0.2000000), wk = 0.0081633 k( 89) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0081633 k( 90) = ( 0.4285714 0.0000000 0.2000000), wk = 0.0081633 k( 91) = ( 0.4285714 0.0000000 0.4000000), wk = 0.0081633 k( 92) = ( 0.4285714 0.0000000 -0.4000000), wk = 0.0081633 k( 93) = ( 0.4285714 0.0000000 -0.2000000), wk = 0.0081633 k( 94) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0081633 k( 95) = ( 0.4285714 0.1428571 0.2000000), wk = 0.0081633 k( 96) = ( 0.4285714 0.1428571 0.4000000), wk = 0.0081633 k( 97) = ( 0.4285714 0.1428571 -0.4000000), wk = 0.0081633 k( 98) = ( 0.4285714 0.1428571 -0.2000000), wk = 0.0081633 k( 99) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0081633 k( 100) = ( 0.4285714 0.2857143 0.2000000), wk = 0.0081633 k( 101) = ( 0.4285714 0.2857143 0.4000000), wk = 0.0081633 k( 102) = ( 0.4285714 0.2857143 -0.4000000), wk = 0.0081633 k( 103) = ( 0.4285714 0.2857143 -0.2000000), wk = 0.0081633 k( 104) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0081633 k( 105) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0081633 k( 106) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0081633 k( 107) = ( 0.4285714 0.4285714 -0.4000000), wk = 0.0081633 k( 108) = ( 0.4285714 0.4285714 -0.2000000), wk = 0.0081633 k( 109) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0081633 k( 110) = ( 0.4285714 -0.4285714 0.2000000), wk = 0.0081633 k( 111) = ( 0.4285714 -0.4285714 0.4000000), wk = 0.0081633 k( 112) = ( 0.4285714 -0.4285714 -0.4000000), wk = 0.0081633 k( 113) = ( 0.4285714 -0.4285714 -0.2000000), wk = 0.0081633 k( 114) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0081633 k( 115) = ( 0.4285714 -0.2857143 0.2000000), wk = 0.0081633 k( 116) = ( 0.4285714 -0.2857143 0.4000000), wk = 0.0081633 k( 117) = ( 0.4285714 -0.2857143 -0.4000000), wk = 0.0081633 k( 118) = ( 0.4285714 -0.2857143 -0.2000000), wk = 0.0081633 k( 119) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0081633 k( 120) = ( 0.4285714 -0.1428571 0.2000000), wk = 0.0081633 k( 121) = ( 0.4285714 -0.1428571 0.4000000), wk = 0.0081633 k( 122) = ( 0.4285714 -0.1428571 -0.4000000), wk = 0.0081633 k( 123) = ( 0.4285714 -0.1428571 -0.2000000), wk = 0.0081633 Dense grid: 60765 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 24001 G-vectors FFT dimensions: ( 36, 36, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 180, 40) NL pseudopotentials 0.15 Mb ( 90, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1689) G-vector shells 0.01 Mb ( 1664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 180, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 110, 2, 40) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 31.96228, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 38.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 14.4 secs total energy = -170.65662206 Ry Harris-Foulkes estimate = -171.40654688 Ry estimated scf accuracy < 1.00355026 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 4.5 total cpu time spent up to now is 24.7 secs total energy = -170.86178683 Ry Harris-Foulkes estimate = -171.30363483 Ry estimated scf accuracy < 0.90196096 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 2.0 total cpu time spent up to now is 32.2 secs total energy = -171.06112125 Ry Harris-Foulkes estimate = -171.06752793 Ry estimated scf accuracy < 0.01702550 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 5.5 total cpu time spent up to now is 43.7 secs total energy = -171.06543847 Ry Harris-Foulkes estimate = -171.06675118 Ry estimated scf accuracy < 0.00285925 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-06, avg # of iterations = 4.1 total cpu time spent up to now is 53.3 secs total energy = -171.06612859 Ry Harris-Foulkes estimate = -171.06627639 Ry estimated scf accuracy < 0.00032297 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 2.5 total cpu time spent up to now is 61.0 secs total energy = -171.06619612 Ry Harris-Foulkes estimate = -171.06619781 Ry estimated scf accuracy < 0.00000383 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.9 total cpu time spent up to now is 69.5 secs total energy = -171.06619791 Ry Harris-Foulkes estimate = -171.06619782 Ry estimated scf accuracy < 0.00000038 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.1 total cpu time spent up to now is 77.3 secs total energy = -171.06619803 Ry Harris-Foulkes estimate = -171.06619799 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.9 total cpu time spent up to now is 86.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3019 PWs) bands (ev): -24.9273 -24.9273 -24.8141 -24.8141 -12.9292 -12.9292 -10.8575 -10.8575 -8.8426 -8.8426 -8.4206 -8.4206 -8.4060 -8.4060 -8.2664 -8.2664 -8.1861 -8.1861 -8.0708 -8.0708 -0.4007 -0.4007 0.4415 0.4415 0.4776 0.4776 0.9140 0.9140 4.3033 4.3033 4.4362 4.4362 7.7637 7.7637 9.5844 9.5844 10.4256 10.4256 10.8287 10.8287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1485 ( 3003 PWs) bands (ev): -24.9165 -24.9165 -24.8250 -24.8250 -12.9398 -12.9398 -10.8532 -10.8532 -8.7760 -8.7760 -8.4836 -8.4836 -8.3517 -8.3517 -8.2974 -8.2974 -8.1516 -8.1516 -8.1187 -8.1187 -0.3522 -0.3522 0.4255 0.4255 0.4873 0.4873 0.8433 0.8433 4.2973 4.2973 4.4319 4.4319 8.0508 8.0508 9.3630 9.3630 10.4425 10.4425 10.4491 10.4491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2971 ( 2974 PWs) bands (ev): -24.8883 -24.8883 -24.8533 -24.8533 -12.9571 -12.9571 -10.8433 -10.8433 -8.6486 -8.6486 -8.5531 -8.5531 -8.3499 -8.3499 -8.2814 -8.2814 -8.2112 -8.2112 -8.1141 -8.1141 -0.2781 -0.2781 0.3515 0.3515 0.5034 0.5034 0.7899 0.7899 4.2784 4.2784 4.4258 4.4258 8.7377 8.7377 9.2006 9.2006 9.9726 9.9726 10.0829 10.0829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0346 ( 3018 PWs) bands (ev): -24.9212 -24.9212 -24.8161 -24.8161 -12.9327 -12.9327 -10.8697 -10.8697 -8.8318 -8.8318 -8.4379 -8.4379 -8.3890 -8.3890 -8.2609 -8.2609 -8.1842 -8.1842 -8.0911 -8.0911 -0.3815 -0.3815 0.3607 0.3607 0.4435 0.4435 0.9134 0.9134 4.2000 4.2000 4.3540 4.3540 8.0483 8.0483 9.8453 9.8453 10.4988 10.4988 10.8842 10.8842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1140 ( 3003 PWs) bands (ev): -24.9172 -24.9172 -24.8200 -24.8200 -12.9379 -12.9379 -10.8748 -10.8748 -8.8132 -8.8132 -8.4777 -8.4777 -8.3529 -8.3529 -8.2846 -8.2846 -8.1578 -8.1578 -8.0855 -8.0855 -0.4021 -0.4021 0.3528 0.3528 0.4453 0.4453 0.9139 0.9139 4.2489 4.2489 4.3404 4.3404 8.1497 8.1497 9.5069 9.5069 10.4338 10.4338 10.8227 10.8232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2625 ( 2993 PWs) bands (ev): -24.8949 -24.8949 -24.8425 -24.8425 -12.9548 -12.9548 -10.8674 -10.8674 -8.6995 -8.6995 -8.5352 -8.5352 -8.3415 -8.3415 -8.2883 -8.2883 -8.1668 -8.1668 -8.1191 -8.1191 -0.3151 -0.3151 0.3009 0.3009 0.4490 0.4490 0.8355 0.8355 4.2471 4.2471 4.3296 4.3296 8.6794 8.6794 9.2938 9.2938 10.1177 10.1177 10.3216 10.3216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.3317 ( 2980 PWs) bands (ev): -24.8759 -24.8759 -24.8615 -24.8615 -12.9600 -12.9600 -10.8568 -10.8568 -8.6155 -8.6155 -8.5777 -8.5777 -8.3449 -8.3449 -8.2779 -8.2779 -8.2302 -8.2302 -8.1141 -8.1141 -0.2512 -0.2512 0.3103 0.3103 0.4395 0.4395 0.7752 0.7752 4.1945 4.1945 4.3366 4.3366 8.9931 8.9931 9.3549 9.3549 9.9444 9.9444 10.1237 10.1237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.1831 ( 3000 PWs) bands (ev): -24.9052 -24.9052 -24.8322 -24.8322 -12.9463 -12.9463 -10.8602 -10.8602 -8.7271 -8.7271 -8.4995 -8.4995 -8.3470 -8.3470 -8.2960 -8.2960 -8.1800 -8.1800 -8.1378 -8.1378 -0.2827 -0.2827 0.3550 0.3550 0.4404 0.4404 0.7969 0.7969 4.1708 4.1708 4.3516 4.3516 8.4312 8.4312 9.6519 9.6519 10.1745 10.1745 10.5694 10.5694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0691 ( 3001 PWs) bands (ev): -24.9061 -24.9061 -24.8218 -24.8218 -12.9410 -12.9410 -10.8970 -10.8970 -8.7963 -8.7963 -8.4674 -8.4674 -8.3681 -8.3681 -8.2533 -8.2533 -8.1871 -8.1871 -8.1271 -8.1271 -0.3289 -0.3289 0.1321 0.1321 0.4015 0.4015 0.9436 0.9436 3.9208 3.9208 4.2112 4.2112 8.8174 8.8174 10.0787 10.0787 10.3802 10.3802 10.6580 10.6581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.0794 ( 3010 PWs) bands (ev): -24.9079 -24.9079 -24.8199 -24.8199 -12.9423 -12.9423 -10.9090 -10.9090 -8.8208 -8.8208 -8.4753 -8.4753 -8.3523 -8.3523 -8.2574 -8.2574 -8.1749 -8.1749 -8.0886 -8.0886 -0.4174 -0.4174 0.1564 0.1564 0.4012 0.4012 0.9844 0.9844 4.0006 4.0006 4.1974 4.1974 8.6977 8.6977 9.9470 9.9470 10.3281 10.3281 10.4584 10.4584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2280 ( 2995 PWs) bands (ev): -24.8940 -24.8940 -24.8338 -24.8338 -12.9548 -12.9548 -10.9115 -10.9115 -8.7355 -8.7355 -8.5264 -8.5264 -8.3251 -8.3251 -8.2870 -8.2870 -8.1526 -8.1526 -8.1137 -8.1137 -0.3423 -0.3423 0.0920 0.0920 0.4062 0.4062 0.9287 0.9287 4.0446 4.0446 4.1882 4.1882 8.8124 8.8124 9.7315 9.7315 10.1794 10.1794 10.3049 10.3049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.3662 ( 3004 PWs) bands (ev): -24.8747 -24.8747 -24.8533 -24.8533 -12.9616 -12.9616 -10.8980 -10.8980 -8.6595 -8.6595 -8.5553 -8.5553 -8.3275 -8.3275 -8.2841 -8.2841 -8.2104 -8.2104 -8.1169 -8.1169 -0.2345 -0.2345 0.0633 0.0633 0.4044 0.4044 0.8539 0.8539 3.9967 3.9967 4.1825 4.1825 9.0846 9.0846 9.7345 9.7345 9.9753 9.9753 10.3502 10.3502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2177 ( 3000 PWs) bands (ev): -24.8896 -24.8896 -24.8385 -24.8385 -12.9530 -12.9530 -10.8903 -10.8903 -8.6904 -8.6904 -8.5288 -8.5288 -8.3403 -8.3403 -8.2862 -8.2862 -8.2113 -8.2113 -8.1325 -8.1325 -0.2138 -0.2138 0.0837 0.0837 0.4055 0.4055 0.8493 0.8493 3.9179 3.9179 4.2023 4.2023 9.1125 9.1125 9.7459 9.7459 10.1935 10.1935 10.6438 10.6439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.1037 ( 2999 PWs) bands (ev): -24.8917 -24.8917 -24.8288 -24.8288 -12.9483 -12.9483 -10.9187 -10.9187 -8.7464 -8.7464 -8.5105 -8.5105 -8.3521 -8.3521 -8.2629 -8.2629 -8.1867 -8.1867 -8.1434 -8.1434 -0.2421 -0.2421 -0.0905 -0.0905 0.3679 0.3679 0.9877 0.9877 3.6831 3.6831 4.1109 4.1109 9.4672 9.4672 9.9666 9.9666 10.5008 10.5008 10.7217 10.7217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.0449 ( 2996 PWs) bands (ev): -24.8938 -24.8938 -24.8265 -24.8265 -12.9501 -12.9501 -10.9296 -10.9296 -8.7856 -8.7856 -8.4870 -8.4870 -8.3486 -8.3486 -8.2330 -8.2330 -8.2070 -8.2070 -8.1122 -8.1122 -0.3679 -0.3679 -0.0165 -0.0165 0.3688 0.3688 1.0154 1.0154 3.7550 3.7550 4.1008 4.1008 9.3231 9.3231 9.8336 9.8336 10.3218 10.3218 10.6150 10.6150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1934 ( 2995 PWs) bands (ev): -24.8884 -24.8884 -24.8318 -24.8318 -12.9574 -12.9574 -10.9424 -10.9424 -8.7403 -8.7403 -8.5235 -8.5235 -8.3207 -8.3207 -8.2713 -8.2713 -8.1719 -8.1719 -8.1076 -8.1076 -0.3279 -0.3279 -0.0919 -0.0919 0.3736 0.3736 1.0064 1.0064 3.8315 3.8315 4.1008 4.1008 8.9975 8.9975 9.8863 9.8863 10.1414 10.1414 10.5192 10.5192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.4008 ( 2991 PWs) bands (ev): -24.8813 -24.8813 -24.8390 -24.8390 -12.9605 -12.9605 -10.9362 -10.9362 -8.7114 -8.7114 -8.5326 -8.5326 -8.3191 -8.3191 -8.2746 -8.2746 -8.1890 -8.1890 -8.1147 -8.1147 -0.2308 -0.2308 -0.1577 -0.1577 0.3755 0.3755 0.9737 0.9737 3.8156 3.8156 4.0945 4.0945 9.0510 9.0510 9.8843 9.8843 10.0798 10.0798 10.6684 10.6684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2522 ( 2996 PWs) bands (ev): -24.8840 -24.8840 -24.8365 -24.8365 -12.9550 -12.9550 -10.9211 -10.9211 -8.7205 -8.7205 -8.5205 -8.5205 -8.3398 -8.3398 -8.2628 -8.2628 -8.2115 -8.2115 -8.1277 -8.1277 -0.2166 -0.2166 -0.1139 -0.1139 0.3731 0.3731 0.9570 0.9570 3.7236 3.7236 4.0999 4.0999 9.3097 9.3097 10.0510 10.0510 10.2308 10.2308 10.6904 10.6904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0021-0.0346 ( 3018 PWs) bands (ev): -24.9212 -24.9212 -24.8161 -24.8161 -12.9327 -12.9327 -10.8697 -10.8697 -8.8318 -8.8318 -8.4379 -8.4379 -8.3890 -8.3890 -8.2609 -8.2609 -8.1842 -8.1842 -8.0911 -8.0911 -0.3815 -0.3815 0.3607 0.3607 0.4435 0.4435 0.9134 0.9134 4.2000 4.2000 4.3540 4.3540 8.0483 8.0483 9.8453 9.8453 10.4987 10.4987 10.8831 10.8831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0021 0.1140 ( 3003 PWs) bands (ev): -24.9172 -24.9172 -24.8200 -24.8200 -12.9379 -12.9379 -10.8748 -10.8748 -8.8132 -8.8132 -8.4777 -8.4777 -8.3529 -8.3529 -8.2846 -8.2846 -8.1578 -8.1578 -8.0855 -8.0855 -0.4021 -0.4021 0.3528 0.3528 0.4453 0.4453 0.9139 0.9139 4.2489 4.2489 4.3404 4.3404 8.1497 8.1497 9.5069 9.5069 10.4338 10.4338 10.8227 10.8227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0021 0.2625 ( 2993 PWs) bands (ev): -24.8949 -24.8949 -24.8425 -24.8425 -12.9548 -12.9548 -10.8674 -10.8674 -8.6995 -8.6995 -8.5352 -8.5352 -8.3415 -8.3415 -8.2883 -8.2883 -8.1668 -8.1668 -8.1191 -8.1191 -0.3151 -0.3151 0.3009 0.3009 0.4490 0.4490 0.8355 0.8355 4.2471 4.2471 4.3296 4.3296 8.6794 8.6794 9.2938 9.2938 10.1177 10.1177 10.3216 10.3216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0021-0.3317 ( 2980 PWs) bands (ev): -24.8759 -24.8759 -24.8615 -24.8615 -12.9600 -12.9600 -10.8568 -10.8568 -8.6155 -8.6155 -8.5777 -8.5777 -8.3449 -8.3449 -8.2779 -8.2779 -8.2302 -8.2302 -8.1141 -8.1141 -0.2512 -0.2512 0.3103 0.3103 0.4395 0.4395 0.7752 0.7752 4.1945 4.1945 4.3366 4.3366 8.9931 8.9931 9.3549 9.3549 9.9444 9.9444 10.1237 10.1237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0021-0.1831 ( 3000 PWs) bands (ev): -24.9052 -24.9052 -24.8322 -24.8322 -12.9463 -12.9463 -10.8602 -10.8602 -8.7271 -8.7271 -8.4995 -8.4995 -8.3470 -8.3470 -8.2960 -8.2960 -8.1800 -8.1800 -8.1378 -8.1378 -0.2827 -0.2827 0.3550 0.3550 0.4404 0.4404 0.7969 0.7969 4.1708 4.1708 4.3516 4.3516 8.4312 8.4312 9.6519 9.6519 10.1745 10.1745 10.5694 10.5694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1408-0.0691 ( 3005 PWs) bands (ev): -24.9139 -24.9139 -24.8194 -24.8194 -12.9340 -12.9340 -10.8694 -10.8694 -8.8028 -8.8028 -8.4611 -8.4611 -8.3880 -8.3880 -8.2630 -8.2630 -8.1820 -8.1820 -8.1298 -8.1298 -0.3350 -0.3350 0.3056 0.3056 0.3884 0.3884 0.8818 0.8818 4.0525 4.0525 4.3785 4.3785 8.3607 8.3607 10.2139 10.2139 10.6218 10.6218 10.6549 10.6549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1408 0.0794 ( 3012 PWs) bands (ev): -24.9162 -24.9162 -24.8170 -24.8170 -12.9345 -12.9345 -10.8818 -10.8818 -8.8293 -8.8293 -8.4600 -8.4600 -8.3814 -8.3814 -8.2765 -8.2765 -8.1747 -8.1747 -8.0758 -8.0758 -0.4155 -0.4155 0.3125 0.3125 0.3822 0.3822 0.9427 0.9427 4.1312 4.1312 4.3651 4.3651 8.2727 8.2727 9.7277 9.7277 10.5425 10.5426 10.9728 11.0939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1408 0.2280 ( 2989 PWs) bands (ev): -24.8998 -24.8998 -24.8333 -24.8333 -12.9492 -12.9492 -10.8812 -10.8812 -8.7399 -8.7399 -8.5114 -8.5114 -8.3540 -8.3540 -8.2951 -8.2951 -8.1514 -8.1514 -8.1172 -8.1172 -0.3575 -0.3575 0.2636 0.2636 0.3955 0.3955 0.8779 0.8779 4.1666 4.1666 4.3659 4.3659 8.6365 8.6365 9.3335 9.3335 10.3132 10.3132 10.5605 10.5606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1408-0.3662 ( 2984 PWs) bands (ev): -24.8732 -24.8732 -24.8602 -24.8602 -12.9581 -12.9581 -10.8655 -10.8655 -8.6329 -8.6329 -8.5682 -8.5682 -8.3534 -8.3534 -8.2785 -8.2785 -8.2178 -8.2178 -8.1303 -8.1303 -0.2674 -0.2674 0.2554 0.2554 0.4100 0.4100 0.7803 0.7803 4.0987 4.0987 4.3812 4.3812 9.1922 9.1922 9.3100 9.3100 9.9130 9.9130 10.2415 10.2415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1408-0.2177 ( 2987 PWs) bands (ev): -24.8939 -24.8939 -24.8396 -24.8396 -12.9486 -12.9486 -10.8595 -10.8595 -8.6836 -8.6836 -8.5274 -8.5274 -8.3549 -8.3549 -8.2872 -8.2872 -8.2169 -8.2169 -8.1463 -8.1463 -0.2452 -0.2452 0.2946 0.2946 0.4056 0.4056 0.7585 0.7585 4.0330 4.0330 4.3886 4.3886 8.7978 8.7978 9.7440 9.7440 10.1570 10.1570 10.5594 10.5594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2836-0.1037 ( 3001 PWs) bands (ev): -24.8991 -24.8991 -24.8251 -24.8251 -12.9346 -12.9346 -10.8828 -10.8828 -8.7601 -8.7601 -8.5058 -8.5058 -8.3819 -8.3819 -8.2711 -8.2711 -8.2009 -8.2009 -8.1576 -8.1576 -0.2657 -0.2657 0.0981 0.0981 0.3380 0.3380 0.9082 0.9082 3.8612 3.8612 4.2807 4.2807 9.1233 9.1233 9.9951 9.9951 10.4447 10.4447 10.8851 10.8851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2836 0.0449 ( 3006 PWs) bands (ev): -24.9056 -24.9056 -24.8183 -24.8183 -12.9329 -12.9329 -10.8972 -10.8972 -8.8152 -8.8152 -8.4698 -8.4698 -8.3941 -8.3941 -8.2606 -8.2606 -8.2077 -8.2077 -8.1030 -8.1030 -0.3780 -0.3780 0.1387 0.1387 0.3283 0.3283 0.9785 0.9785 3.9416 3.9416 4.2567 4.2567 8.8649 8.8649 10.1036 10.1036 10.3604 10.3604 10.7535 10.7535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2836 0.1934 ( 2998 PWs) bands (ev): -24.8968 -24.8968 -24.8271 -24.8271 -12.9429 -12.9429 -10.9061 -10.9061 -8.7619 -8.7619 -8.5071 -8.5071 -8.3699 -8.3699 -8.2853 -8.2853 -8.1886 -8.1886 -8.1006 -8.1006 -0.3536 -0.3536 0.0934 0.0934 0.3327 0.3327 0.9536 0.9536 4.0304 4.0304 4.2483 4.2483 8.8243 8.8243 9.7609 9.7609 10.0496 10.0496 10.8231 10.8231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2836-0.4008 ( 2999 PWs) bands (ev): -24.8779 -24.8779 -24.8462 -24.8462 -12.9512 -12.9512 -10.8941 -10.8941 -8.6766 -8.6766 -8.5609 -8.5609 -8.3692 -8.3692 -8.2794 -8.2794 -8.1956 -8.1956 -8.1372 -8.1372 -0.2655 -0.2655 0.0594 0.0594 0.3468 0.3468 0.8754 0.8754 3.9933 3.9933 4.2673 4.2673 9.1311 9.1311 9.5910 9.5910 9.8855 9.8855 10.6846 10.6846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2836-0.2522 ( 2998 PWs) bands (ev): -24.8808 -24.8808 -24.8435 -24.8435 -12.9461 -12.9461 -10.8793 -10.8793 -8.6740 -8.6740 -8.5617 -8.5617 -8.3686 -8.3686 -8.2793 -8.2793 -8.2273 -8.2273 -8.1476 -8.1476 -0.2213 -0.2213 0.0794 0.0794 0.3515 0.3515 0.8395 0.8395 3.8877 3.8877 4.2887 4.2887 9.2645 9.2645 9.6681 9.6681 10.3696 10.3696 10.6543 10.6543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4265-0.1382 ( 2998 PWs) bands (ev): -24.8872 -24.8872 -24.8296 -24.8296 -12.9344 -12.9344 -10.8996 -10.8996 -8.7290 -8.7290 -8.5412 -8.5412 -8.3791 -8.3791 -8.2843 -8.2843 -8.2225 -8.2225 -8.1529 -8.1529 -0.1917 -0.1917 -0.1035 -0.1035 0.3154 0.3154 0.9598 0.9598 3.7462 3.7462 4.1577 4.1577 9.3691 9.3691 10.1927 10.1927 10.4619 10.4619 10.9236 10.9236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4265 0.0103 ( 3006 PWs) bands (ev): -24.8918 -24.8918 -24.8249 -24.8249 -12.9346 -12.9346 -10.9097 -10.9097 -8.7704 -8.7704 -8.5060 -8.5060 -8.3787 -8.3787 -8.2611 -8.2611 -8.2308 -8.2308 -8.1420 -8.1420 -0.3081 -0.3081 -0.0202 -0.0202 0.3088 0.3088 0.9906 0.9906 3.7891 3.7891 4.1363 4.1363 9.4904 9.4904 10.0326 10.0326 10.2442 10.2442 10.8490 10.8490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4265 0.1589 ( 2998 PWs) bands (ev): -24.8887 -24.8887 -24.8277 -24.8277 -12.9408 -12.9408 -10.9238 -10.9238 -8.7566 -8.7566 -8.5223 -8.5223 -8.3670 -8.3670 -8.2720 -8.2720 -8.2174 -8.2174 -8.1129 -8.1129 -0.3170 -0.3170 -0.0617 -0.0617 0.3117 0.3117 0.9996 0.9996 3.8884 3.8884 4.1256 4.1256 9.0159 9.0159 10.0569 10.0569 10.1932 10.1932 10.7734 10.7734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4265-0.4353 ( 3001 PWs) bands (ev): -24.8811 -24.8811 -24.8354 -24.8354 -12.9445 -12.9445 -10.9217 -10.9217 -8.7107 -8.7107 -8.5637 -8.5637 -8.3792 -8.3792 -8.2713 -8.2713 -8.1976 -8.1976 -8.1208 -8.1208 -0.2544 -0.2544 -0.1207 -0.1207 0.3226 0.3226 0.9705 0.9705 3.9097 3.9097 4.1320 4.1320 9.0296 9.0296 9.5846 9.5846 10.2588 10.2588 10.9649 10.9649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4265-0.2868 ( 3004 PWs) bands (ev): -24.8799 -24.8799 -24.8369 -24.8369 -12.9408 -12.9408 -10.9048 -10.9048 -8.7213 -8.7213 -8.5524 -8.5524 -8.3875 -8.3875 -8.2656 -8.2656 -8.2242 -8.2242 -8.1307 -8.1307 -0.2559 -0.2559 -0.0677 -0.0677 0.3251 0.3251 0.9473 0.9473 3.8183 3.8183 4.1513 4.1513 9.1058 9.1058 9.9826 9.9826 10.3608 10.3608 10.8810 10.8810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4307 0.0691 ( 2997 PWs) bands (ev): -24.8902 -24.8902 -24.8265 -24.8265 -12.9330 -12.9330 -10.9065 -10.9065 -8.7581 -8.7581 -8.5211 -8.5211 -8.3935 -8.3935 -8.2745 -8.2745 -8.2179 -8.2179 -8.1344 -8.1344 -0.2498 -0.2498 -0.0526 -0.0526 0.3108 0.3108 0.9887 0.9887 3.7843 3.7843 4.1169 4.1169 9.2999 9.2999 10.0638 10.0638 10.5484 10.5484 10.7258 10.7259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4307 0.2177 ( 2999 PWs) bands (ev): -24.8847 -24.8847 -24.8320 -24.8320 -12.9380 -12.9380 -10.9088 -10.9088 -8.7178 -8.7178 -8.5440 -8.5440 -8.3728 -8.3728 -8.2879 -8.2879 -8.2050 -8.2050 -8.1599 -8.1599 -0.1913 -0.1913 -0.0890 -0.0890 0.3088 0.3088 0.9562 0.9562 3.7781 3.7781 4.1088 4.1088 9.4859 9.4859 10.0614 10.0614 10.2837 10.2837 10.6954 10.6954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4307 0.3662 ( 3001 PWs) bands (ev): -24.8799 -24.8799 -24.8366 -24.8366 -12.9442 -12.9442 -10.9200 -10.9200 -8.7216 -8.7216 -8.5562 -8.5562 -8.3503 -8.3503 -8.2718 -8.2718 -8.2151 -8.2151 -8.1351 -8.1351 -0.2346 -0.2346 -0.0948 -0.0948 0.3128 0.3128 0.9645 0.9645 3.8380 3.8380 4.1096 4.1096 9.1029 9.1029 10.2137 10.2137 10.2954 10.2954 10.7181 10.7182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4307-0.2280 ( 2992 PWs) bands (ev): -24.8837 -24.8837 -24.8327 -24.8327 -12.9428 -12.9428 -10.9270 -10.9270 -8.7230 -8.7230 -8.5765 -8.5765 -8.3665 -8.3665 -8.2665 -8.2665 -8.1841 -8.1841 -8.1213 -8.1213 -0.2703 -0.2703 -0.1038 -0.1038 0.3229 0.3229 0.9869 0.9869 3.8783 3.8783 4.1227 4.1227 9.0160 9.0160 9.7460 9.7460 10.4490 10.4490 10.6468 10.6468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4307-0.0794 ( 2998 PWs) bands (ev): -24.8898 -24.8898 -24.8268 -24.8268 -12.9361 -12.9361 -10.9166 -10.9166 -8.7731 -8.7731 -8.5369 -8.5369 -8.3889 -8.3889 -8.2508 -8.2508 -8.2104 -8.2104 -8.1093 -8.1093 -0.3378 -0.3378 -0.0170 -0.0170 0.3197 0.3197 1.0025 1.0025 3.8576 3.8576 4.1099 4.1099 9.1866 9.1866 9.6808 9.6808 10.4407 10.4407 10.6945 10.6945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2879 0.0346 ( 3009 PWs) bands (ev): -24.9043 -24.9043 -24.8197 -24.8197 -12.9314 -12.9314 -10.8988 -10.8988 -8.8086 -8.8086 -8.4843 -8.4843 -8.4019 -8.4019 -8.2455 -8.2455 -8.2066 -8.2066 -8.1086 -8.1086 -0.3266 -0.3266 0.1332 0.1332 0.3280 0.3280 0.9825 0.9825 3.9658 3.9658 4.1714 4.1714 8.9627 8.9627 9.7775 9.7775 10.4188 10.4188 10.7598 10.7598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2879 0.1831 ( 3004 PWs) bands (ev): -24.8928 -24.8928 -24.8312 -24.8312 -12.9404 -12.9404 -10.8955 -10.8955 -8.7229 -8.7229 -8.5373 -8.5373 -8.3752 -8.3752 -8.2845 -8.2845 -8.1786 -8.1786 -8.1483 -8.1483 -0.2185 -0.2185 0.0863 0.0863 0.3213 0.3213 0.9083 0.9083 3.9297 3.9297 4.1782 4.1782 9.2840 9.2840 9.7440 9.7440 10.0859 10.0859 10.6663 10.6663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2879 0.3317 ( 2992 PWs) bands (ev): -24.8754 -24.8754 -24.8487 -24.8487 -12.9506 -12.9506 -10.8975 -10.8975 -8.6715 -8.6715 -8.5837 -8.5837 -8.3483 -8.3483 -8.2684 -8.2684 -8.2193 -8.2193 -8.1270 -8.1270 -0.1989 -0.1989 0.0702 0.0702 0.3106 0.3106 0.8797 0.8797 3.9412 3.9412 4.1811 4.1811 9.2790 9.2790 9.7760 9.7760 10.1372 10.1372 10.5062 10.5063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2879-0.2625 ( 2994 PWs) bands (ev): -24.8852 -24.8852 -24.8387 -24.8387 -12.9475 -12.9475 -10.9055 -10.9055 -8.7055 -8.7055 -8.5800 -8.5800 -8.3515 -8.3515 -8.2682 -8.2682 -8.1751 -8.1751 -8.1277 -8.1277 -0.2559 -0.2559 0.0616 0.0616 0.3322 0.3322 0.9174 0.9174 3.9675 3.9675 4.1979 4.1979 9.0703 9.0703 9.9127 9.9127 10.0050 10.0050 10.5079 10.5079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2879-0.1140 ( 3008 PWs) bands (ev): -24.9012 -24.9012 -24.8228 -24.8228 -12.9357 -12.9357 -10.9057 -10.9057 -8.7916 -8.7916 -8.5284 -8.5284 -8.3724 -8.3724 -8.2552 -8.2552 -8.1788 -8.1788 -8.1049 -8.1049 -0.3498 -0.3498 0.1279 0.1279 0.3356 0.3356 0.9761 0.9761 3.9934 3.9934 4.1790 4.1790 8.9738 8.9738 9.8026 9.8026 10.0234 10.0234 10.6892 10.6892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1450 0.0000 ( 3005 PWs) bands (ev): -24.9172 -24.9172 -24.8159 -24.8159 -12.9313 -12.9313 -10.8827 -10.8827 -8.8357 -8.8357 -8.4541 -8.4541 -8.3950 -8.3950 -8.2426 -8.2426 -8.1950 -8.1950 -8.0857 -8.0857 -0.3768 -0.3768 0.3249 0.3249 0.3678 0.3678 0.9561 0.9561 4.1879 4.1879 4.2402 4.2402 8.2835 8.2835 9.9358 9.9358 10.3976 10.3976 10.6193 10.6193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1450 0.1485 ( 3002 PWs) bands (ev): -24.9077 -24.9077 -24.8255 -24.8255 -12.9404 -12.9404 -10.8807 -10.8807 -8.7716 -8.7716 -8.5076 -8.5076 -8.3575 -8.3575 -8.2770 -8.2770 -8.1595 -8.1595 -8.1212 -8.1212 -0.3215 -0.3215 0.3084 0.3084 0.3639 0.3639 0.8949 0.8949 4.1622 4.1622 4.2566 4.2566 8.5296 8.5296 9.6981 9.6981 10.1294 10.1294 10.8602 10.8602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1450 0.2971 ( 2990 PWs) bands (ev): -24.8832 -24.8832 -24.8500 -24.8500 -12.9553 -12.9553 -10.8743 -10.8743 -8.6608 -8.6608 -8.5725 -8.5725 -8.3467 -8.3467 -8.2725 -8.2725 -8.2080 -8.2080 -8.1129 -8.1129 -0.2410 -0.2410 0.2907 0.2907 0.3288 0.3288 0.8310 0.8310 4.1459 4.1459 4.2520 4.2520 9.0694 9.0694 9.4256 9.4256 10.0429 10.0429 10.3437 10.3437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1450-0.2971 ( 2990 PWs) bands (ev): -24.8832 -24.8832 -24.8500 -24.8500 -12.9553 -12.9553 -10.8743 -10.8743 -8.6608 -8.6608 -8.5725 -8.5725 -8.3467 -8.3467 -8.2725 -8.2725 -8.2080 -8.2080 -8.1129 -8.1129 -0.2410 -0.2410 0.2907 0.2907 0.3288 0.3288 0.8310 0.8310 4.1459 4.1459 4.2520 4.2520 9.0694 9.0694 9.4256 9.4256 10.0429 10.0429 10.3437 10.3437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1450-0.1485 ( 3002 PWs) bands (ev): -24.9077 -24.9077 -24.8255 -24.8255 -12.9404 -12.9404 -10.8807 -10.8807 -8.7716 -8.7716 -8.5076 -8.5076 -8.3575 -8.3575 -8.2770 -8.2770 -8.1595 -8.1595 -8.1212 -8.1212 -0.3215 -0.3215 0.3084 0.3084 0.3639 0.3639 0.8949 0.8949 4.1622 4.1622 4.2566 4.2566 8.5296 8.5296 9.6981 9.6981 10.1294 10.1294 10.8602 10.8602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0042-0.0691 ( 3001 PWs) bands (ev): -24.9061 -24.9061 -24.8218 -24.8218 -12.9410 -12.9410 -10.8970 -10.8970 -8.7963 -8.7963 -8.4674 -8.4674 -8.3681 -8.3681 -8.2533 -8.2533 -8.1871 -8.1871 -8.1271 -8.1271 -0.3289 -0.3289 0.1321 0.1321 0.4015 0.4015 0.9436 0.9436 3.9208 3.9208 4.2112 4.2112 8.8174 8.8174 10.0787 10.0787 10.3802 10.3802 10.6581 10.6581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0042 0.0794 ( 3010 PWs) bands (ev): -24.9079 -24.9079 -24.8199 -24.8199 -12.9423 -12.9423 -10.9090 -10.9090 -8.8208 -8.8208 -8.4753 -8.4753 -8.3523 -8.3523 -8.2574 -8.2574 -8.1749 -8.1749 -8.0886 -8.0886 -0.4174 -0.4174 0.1564 0.1564 0.4012 0.4012 0.9844 0.9844 4.0006 4.0006 4.1974 4.1974 8.6977 8.6977 9.9470 9.9470 10.3281 10.3281 10.4584 10.4584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0042 0.2280 ( 2995 PWs) bands (ev): -24.8940 -24.8940 -24.8338 -24.8338 -12.9548 -12.9548 -10.9115 -10.9115 -8.7355 -8.7355 -8.5264 -8.5264 -8.3251 -8.3251 -8.2870 -8.2870 -8.1526 -8.1526 -8.1137 -8.1137 -0.3423 -0.3423 0.0920 0.0920 0.4062 0.4062 0.9287 0.9287 4.0446 4.0446 4.1882 4.1882 8.8124 8.8124 9.7315 9.7315 10.1794 10.1794 10.3049 10.3050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0042-0.3662 ( 3004 PWs) bands (ev): -24.8747 -24.8747 -24.8533 -24.8533 -12.9616 -12.9616 -10.8980 -10.8980 -8.6595 -8.6595 -8.5553 -8.5553 -8.3275 -8.3275 -8.2841 -8.2841 -8.2104 -8.2104 -8.1169 -8.1169 -0.2345 -0.2345 0.0633 0.0633 0.4044 0.4044 0.8539 0.8539 3.9967 3.9967 4.1825 4.1825 9.0846 9.0846 9.7345 9.7345 9.9753 9.9753 10.3502 10.3502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0042-0.2177 ( 3000 PWs) bands (ev): -24.8896 -24.8896 -24.8385 -24.8385 -12.9530 -12.9530 -10.8903 -10.8903 -8.6904 -8.6904 -8.5288 -8.5288 -8.3403 -8.3403 -8.2862 -8.2862 -8.2113 -8.2113 -8.1325 -8.1325 -0.2138 -0.2138 0.0837 0.0837 0.4055 0.4055 0.8493 0.8493 3.9179 3.9179 4.2023 4.2023 9.1125 9.1125 9.7459 9.7459 10.1935 10.1935 10.6438 10.6439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1387-0.1037 ( 3001 PWs) bands (ev): -24.8991 -24.8991 -24.8251 -24.8251 -12.9346 -12.9346 -10.8828 -10.8828 -8.7601 -8.7601 -8.5058 -8.5058 -8.3819 -8.3819 -8.2711 -8.2711 -8.2009 -8.2009 -8.1576 -8.1576 -0.2657 -0.2657 0.0981 0.0981 0.3380 0.3380 0.9082 0.9082 3.8612 3.8612 4.2807 4.2807 9.1233 9.1233 9.9951 9.9951 10.4447 10.4447 10.8852 10.8852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1387 0.0449 ( 3006 PWs) bands (ev): -24.9056 -24.9056 -24.8183 -24.8183 -12.9329 -12.9329 -10.8972 -10.8972 -8.8152 -8.8152 -8.4698 -8.4698 -8.3941 -8.3941 -8.2606 -8.2606 -8.2077 -8.2077 -8.1030 -8.1030 -0.3780 -0.3780 0.1387 0.1387 0.3283 0.3283 0.9785 0.9785 3.9416 3.9416 4.2567 4.2567 8.8649 8.8649 10.1036 10.1036 10.3604 10.3604 10.7535 10.7535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1387 0.1934 ( 2998 PWs) bands (ev): -24.8968 -24.8968 -24.8271 -24.8271 -12.9429 -12.9429 -10.9061 -10.9061 -8.7619 -8.7619 -8.5071 -8.5071 -8.3699 -8.3699 -8.2853 -8.2853 -8.1886 -8.1886 -8.1006 -8.1006 -0.3536 -0.3536 0.0934 0.0934 0.3327 0.3327 0.9536 0.9536 4.0304 4.0304 4.2483 4.2483 8.8243 8.8243 9.7609 9.7609 10.0496 10.0496 10.8231 10.8231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1387-0.4008 ( 2999 PWs) bands (ev): -24.8779 -24.8779 -24.8462 -24.8462 -12.9512 -12.9512 -10.8941 -10.8941 -8.6766 -8.6766 -8.5609 -8.5609 -8.3692 -8.3692 -8.2794 -8.2794 -8.1956 -8.1956 -8.1372 -8.1372 -0.2655 -0.2655 0.0594 0.0594 0.3468 0.3468 0.8754 0.8754 3.9933 3.9933 4.2673 4.2673 9.1311 9.1311 9.5910 9.5910 9.8855 9.8855 10.6846 10.6846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1387-0.2522 ( 2998 PWs) bands (ev): -24.8808 -24.8808 -24.8435 -24.8435 -12.9461 -12.9461 -10.8793 -10.8793 -8.6740 -8.6740 -8.5617 -8.5617 -8.3686 -8.3686 -8.2793 -8.2793 -8.2273 -8.2273 -8.1476 -8.1476 -0.2213 -0.2213 0.0794 0.0794 0.3515 0.3515 0.8395 0.8395 3.8877 3.8877 4.2887 4.2887 9.2645 9.2645 9.6681 9.6681 10.3696 10.3696 10.6543 10.6543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2815-0.1382 ( 2996 PWs) bands (ev): -24.8873 -24.8873 -24.8282 -24.8282 -12.9168 -12.9168 -10.8677 -10.8677 -8.7274 -8.7274 -8.5681 -8.5681 -8.4105 -8.4105 -8.3014 -8.3014 -8.2324 -8.2324 -8.1887 -8.1887 -0.2180 -0.2180 0.0630 0.0630 0.2192 0.2192 0.9055 0.9055 3.8469 3.8469 4.3001 4.3001 9.5104 9.5104 9.8703 9.8703 10.4026 10.4026 11.1437 11.1437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2815 0.0103 ( 2998 PWs) bands (ev): -24.8959 -24.8959 -24.8193 -24.8193 -12.9144 -12.9144 -10.8800 -10.8800 -8.7821 -8.7821 -8.5173 -8.5173 -8.4383 -8.4383 -8.2702 -8.2702 -8.2596 -8.2596 -8.1430 -8.1430 -0.2916 -0.2916 0.1003 0.1003 0.2001 0.2001 0.9622 0.9622 3.8998 3.8998 4.2609 4.2609 9.4055 9.4055 9.8891 9.8891 10.3482 10.3482 11.1228 11.1228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2815 0.1589 ( 3009 PWs) bands (ev): -24.8927 -24.8927 -24.8225 -24.8225 -12.9208 -12.9208 -10.8933 -10.8933 -8.7687 -8.7687 -8.5313 -8.5313 -8.4322 -8.4322 -8.2914 -8.2914 -8.2394 -8.2394 -8.1078 -8.1078 -0.3109 -0.3109 0.0736 0.0736 0.1990 0.1990 0.9736 0.9736 4.0025 4.0025 4.2474 4.2474 8.9394 8.9394 9.9909 9.9909 10.1211 10.1212 11.5077 11.5080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2815-0.4353 ( 3008 PWs) bands (ev): -24.8797 -24.8797 -24.8356 -24.8356 -12.9273 -12.9273 -10.8886 -10.8886 -8.7052 -8.7052 -8.5880 -8.5880 -8.4323 -8.4323 -8.2832 -8.2832 -8.2176 -8.2176 -8.1379 -8.1379 -0.2802 -0.2802 0.0539 0.0539 0.2172 0.2172 0.9219 0.9219 4.0073 4.0073 4.2773 4.2773 9.1139 9.1139 9.4284 9.4284 10.2038 10.2038 11.4006 11.4006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2815-0.2868 ( 3000 PWs) bands (ev): -24.8740 -24.8740 -24.8414 -24.8414 -12.9250 -12.9250 -10.8710 -10.8710 -8.6871 -8.6871 -8.6098 -8.6098 -8.4198 -8.4198 -8.2860 -8.2860 -8.2269 -8.2269 -8.1708 -8.1708 -0.2600 -0.2600 0.0825 0.0825 0.2298 0.2298 0.8846 0.8846 3.9045 3.9045 4.3121 4.3121 9.1552 9.1552 9.9690 9.9690 10.1897 10.1897 11.0993 11.0993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4244-0.1728 ( 3013 PWs) bands (ev): -24.8800 -24.8800 -24.8285 -24.8285 -12.9012 -12.9012 -10.8634 -10.8634 -8.7232 -8.7232 -8.6056 -8.6056 -8.4354 -8.4354 -8.3319 -8.3319 -8.2526 -8.2526 -8.1893 -8.1893 -0.2274 -0.2274 0.0064 0.0064 0.1968 0.1968 0.9302 0.9302 3.9055 3.9055 4.2320 4.2320 9.1145 9.1145 10.3350 10.3350 10.7715 10.7715 10.9213 10.9213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4244-0.0243 ( 3006 PWs) bands (ev): -24.8851 -24.8851 -24.8232 -24.8232 -12.9007 -12.9007 -10.8713 -10.8713 -8.7421 -8.7421 -8.5749 -8.5749 -8.4513 -8.4513 -8.3054 -8.3054 -8.2722 -8.2722 -8.1817 -8.1817 -0.2398 -0.2398 0.0208 0.0208 0.1851 0.1851 0.9430 0.9430 3.9191 3.9191 4.1938 4.1938 9.5444 9.5444 9.8648 9.8648 10.4300 10.4300 11.4007 11.4007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4244 0.1243 ( 3001 PWs) bands (ev): -24.8848 -24.8848 -24.8233 -24.8233 -12.9049 -12.9049 -10.8840 -10.8840 -8.7570 -8.7570 -8.5836 -8.5836 -8.4436 -8.4436 -8.3215 -8.3215 -8.2479 -8.2479 -8.1379 -8.1379 -0.2777 -0.2777 0.0069 0.0069 0.1814 0.1814 0.9713 0.9713 4.0015 4.0015 4.1681 4.1681 8.9906 8.9906 10.3162 10.3162 10.5298 10.5298 10.9598 10.9598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4244-0.4699 ( 3013 PWs) bands (ev): -24.8794 -24.8794 -24.8288 -24.8288 -12.9077 -12.9077 -10.8863 -10.8863 -8.7259 -8.7259 -8.6178 -8.6178 -8.4647 -8.4647 -8.2954 -8.2954 -8.2362 -8.2362 -8.1389 -8.1389 -0.2784 -0.2784 -0.0135 -0.0135 0.1958 0.1958 0.9542 0.9542 4.0462 4.0462 4.1849 4.1849 8.9491 8.9491 9.5899 9.5899 10.6147 10.6147 11.5545 11.5545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4244-0.3213 ( 3009 PWs) bands (ev): -24.8757 -24.8757 -24.8326 -24.8326 -12.9057 -12.9057 -10.8715 -10.8715 -8.7213 -8.7213 -8.6245 -8.6245 -8.4668 -8.4668 -8.2972 -8.2972 -8.2374 -8.2374 -8.1609 -8.1609 -0.2920 -0.2920 0.0259 0.0259 0.2064 0.2064 0.9357 0.9357 3.9789 3.9789 4.2258 4.2258 9.0117 9.0117 9.6678 9.6678 10.7826 10.7826 11.3707 11.3707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4328 0.0346 ( 3003 PWs) bands (ev): -24.8841 -24.8841 -24.8242 -24.8242 -12.8995 -12.8995 -10.8719 -10.8719 -8.7552 -8.7552 -8.5844 -8.5844 -8.4533 -8.4533 -8.3365 -8.3365 -8.2480 -8.2480 -8.1491 -8.1491 -0.2450 -0.2450 0.0139 0.0139 0.1920 0.1920 0.9662 0.9662 3.9912 3.9912 4.1429 4.1429 8.9854 8.9854 10.3464 10.3464 10.5136 10.5136 10.9400 10.9400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4328 0.1831 ( 3010 PWs) bands (ev): -24.8816 -24.8816 -24.8267 -24.8267 -12.9023 -12.9023 -10.8764 -10.8764 -8.7218 -8.7218 -8.6022 -8.6022 -8.4466 -8.4466 -8.3149 -8.3149 -8.2551 -8.2551 -8.1758 -8.1758 -0.2102 -0.2102 0.0036 0.0036 0.1871 0.1871 0.9397 0.9397 3.9595 3.9595 4.1412 4.1412 9.4654 9.4654 9.6666 9.6666 10.7272 10.7272 11.1146 11.1146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4328 0.3317 ( 3012 PWs) bands (ev): -24.8780 -24.8780 -24.8302 -24.8302 -12.9073 -12.9073 -10.8847 -10.8847 -8.7296 -8.7296 -8.6275 -8.6275 -8.4135 -8.4135 -8.3116 -8.3116 -8.2378 -8.2378 -8.1671 -8.1671 -0.2474 -0.2474 0.0079 0.0079 0.1862 0.1862 0.9490 0.9490 3.9703 3.9703 4.1420 4.1420 9.0829 9.0829 10.4427 10.4427 10.7045 10.7045 10.9594 10.9594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4328-0.2625 ( 3016 PWs) bands (ev): -24.8785 -24.8785 -24.8296 -24.8296 -12.9072 -12.9072 -10.8889 -10.8889 -8.7279 -8.7279 -8.6369 -8.6369 -8.4346 -8.4346 -8.2949 -8.2949 -8.2302 -8.2302 -8.1532 -8.1532 -0.2482 -0.2482 -0.0305 -0.0305 0.2052 0.2052 0.9562 0.9562 4.0025 4.0025 4.1551 4.1551 9.0188 9.0188 9.8429 9.8429 10.8590 10.8590 11.1083 11.1083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4328-0.1140 ( 3012 PWs) bands (ev): -24.8824 -24.8824 -24.8259 -24.8259 -12.9025 -12.9025 -10.8804 -10.8804 -8.7473 -8.7473 -8.6126 -8.6126 -8.4620 -8.4620 -8.3007 -8.3007 -8.2387 -8.2387 -8.1409 -8.1409 -0.2768 -0.2768 0.0079 0.0079 0.2070 0.2070 0.9646 0.9646 4.0338 4.0338 4.1338 4.1338 9.1060 9.1060 9.5821 9.5821 10.7192 10.7192 11.1567 11.1567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2900-0.0000 ( 3009 PWs) bands (ev): -24.8950 -24.8950 -24.8203 -24.8203 -12.9130 -12.9130 -10.8872 -10.8872 -8.7912 -8.7912 -8.5359 -8.5359 -8.4422 -8.4422 -8.2887 -8.2887 -8.2297 -8.2297 -8.1142 -8.1142 -0.2767 -0.2767 0.0909 0.0909 0.2125 0.2125 0.9905 0.9905 3.9947 3.9947 4.1449 4.1449 9.1245 9.1245 9.7619 9.7619 10.5401 10.5401 10.9023 11.1128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2900 0.1485 ( 3006 PWs) bands (ev): -24.8894 -24.8894 -24.8258 -24.8258 -12.9179 -12.9179 -10.8910 -10.8910 -8.7469 -8.7469 -8.5801 -8.5801 -8.4195 -8.4195 -8.2906 -8.2906 -8.2107 -8.2107 -8.1385 -8.1385 -0.2376 -0.2376 0.0583 0.0583 0.2198 0.2198 0.9566 0.9566 3.9609 3.9609 4.1706 4.1706 9.4248 9.4248 9.6534 9.6534 10.0832 10.0832 10.9853 10.9853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2900 0.2971 ( 2998 PWs) bands (ev): -24.8774 -24.8774 -24.8377 -24.8377 -12.9263 -12.9263 -10.8937 -10.8937 -8.7038 -8.7038 -8.6237 -8.6237 -8.3840 -8.3840 -8.2812 -8.2812 -8.2120 -8.2120 -8.1575 -8.1575 -0.2089 -0.2089 0.0471 0.0471 0.2050 0.2050 0.9257 0.9257 3.9251 3.9251 4.1911 4.1911 9.2225 9.2225 10.1147 10.1147 10.3440 10.3440 10.7416 10.7416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2900-0.2971 ( 2998 PWs) bands (ev): -24.8774 -24.8774 -24.8377 -24.8377 -12.9263 -12.9263 -10.8937 -10.8937 -8.7038 -8.7038 -8.6237 -8.6237 -8.3840 -8.3840 -8.2812 -8.2812 -8.2120 -8.2120 -8.1575 -8.1575 -0.2089 -0.2089 0.0471 0.0471 0.2050 0.2050 0.9257 0.9257 3.9251 3.9251 4.1911 4.1911 9.2225 9.2225 10.1147 10.1147 10.3440 10.3440 10.7416 10.7416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2900-0.1485 ( 3006 PWs) bands (ev): -24.8894 -24.8894 -24.8258 -24.8258 -12.9179 -12.9179 -10.8910 -10.8910 -8.7469 -8.7469 -8.5801 -8.5801 -8.4195 -8.4195 -8.2906 -8.2906 -8.2107 -8.2107 -8.1385 -8.1385 -0.2376 -0.2376 0.0583 0.0583 0.2198 0.2198 0.9566 0.9566 3.9609 3.9609 4.1706 4.1706 9.4248 9.4248 9.6534 9.6534 10.0832 10.0832 10.9853 10.9853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1471-0.0346 ( 3009 PWs) bands (ev): -24.9043 -24.9043 -24.8197 -24.8197 -12.9314 -12.9314 -10.8988 -10.8988 -8.8086 -8.8086 -8.4843 -8.4843 -8.4019 -8.4019 -8.2455 -8.2455 -8.2066 -8.2066 -8.1086 -8.1086 -0.3266 -0.3266 0.1332 0.1332 0.3280 0.3280 0.9825 0.9825 3.9658 3.9658 4.1714 4.1714 8.9627 8.9627 9.7775 9.7775 10.4188 10.4188 10.7598 10.7598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1471 0.1140 ( 3008 PWs) bands (ev): -24.9012 -24.9012 -24.8228 -24.8228 -12.9357 -12.9357 -10.9057 -10.9057 -8.7916 -8.7916 -8.5284 -8.5284 -8.3724 -8.3724 -8.2552 -8.2552 -8.1788 -8.1788 -8.1049 -8.1049 -0.3498 -0.3498 0.1279 0.1279 0.3356 0.3356 0.9761 0.9761 3.9934 3.9934 4.1790 4.1790 8.9738 8.9738 9.8026 9.8026 10.0234 10.0234 10.6892 10.6892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1471 0.2625 ( 2994 PWs) bands (ev): -24.8852 -24.8852 -24.8387 -24.8387 -12.9475 -12.9475 -10.9055 -10.9055 -8.7055 -8.7055 -8.5800 -8.5800 -8.3515 -8.3515 -8.2682 -8.2682 -8.1751 -8.1751 -8.1277 -8.1277 -0.2559 -0.2559 0.0616 0.0616 0.3322 0.3322 0.9174 0.9174 3.9675 3.9675 4.1979 4.1979 9.0703 9.0703 9.9127 9.9127 10.0050 10.0050 10.5079 10.5079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1471-0.3317 ( 2992 PWs) bands (ev): -24.8754 -24.8754 -24.8487 -24.8487 -12.9506 -12.9506 -10.8975 -10.8975 -8.6715 -8.6715 -8.5837 -8.5837 -8.3483 -8.3483 -8.2684 -8.2684 -8.2193 -8.2193 -8.1270 -8.1270 -0.1989 -0.1989 0.0702 0.0702 0.3106 0.3106 0.8797 0.8797 3.9412 3.9412 4.1811 4.1811 9.2790 9.2790 9.7760 9.7760 10.1372 10.1372 10.5063 10.5063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1471-0.1831 ( 3004 PWs) bands (ev): -24.8928 -24.8928 -24.8312 -24.8312 -12.9404 -12.9404 -10.8955 -10.8955 -8.7229 -8.7229 -8.5373 -8.5373 -8.3752 -8.3752 -8.2845 -8.2845 -8.1786 -8.1786 -8.1483 -8.1483 -0.2185 -0.2185 0.0863 0.0863 0.3213 0.3213 0.9083 0.9083 3.9297 3.9297 4.1782 4.1782 9.2840 9.2840 9.7440 9.7440 10.0859 10.0859 10.6663 10.6664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0063-0.1037 ( 2999 PWs) bands (ev): -24.8917 -24.8917 -24.8288 -24.8288 -12.9483 -12.9483 -10.9187 -10.9187 -8.7464 -8.7464 -8.5105 -8.5105 -8.3521 -8.3521 -8.2629 -8.2629 -8.1867 -8.1867 -8.1434 -8.1434 -0.2421 -0.2421 -0.0905 -0.0905 0.3679 0.3679 0.9877 0.9877 3.6831 3.6831 4.1109 4.1109 9.4672 9.4672 9.9666 9.9666 10.5008 10.5008 10.7218 10.7218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0063 0.0449 ( 2996 PWs) bands (ev): -24.8938 -24.8938 -24.8265 -24.8265 -12.9501 -12.9501 -10.9296 -10.9296 -8.7856 -8.7856 -8.4870 -8.4870 -8.3486 -8.3486 -8.2330 -8.2330 -8.2070 -8.2070 -8.1122 -8.1122 -0.3679 -0.3679 -0.0165 -0.0165 0.3688 0.3688 1.0154 1.0154 3.7550 3.7550 4.1008 4.1008 9.3231 9.3231 9.8336 9.8336 10.3218 10.3218 10.6150 10.6150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0063 0.1934 ( 2995 PWs) bands (ev): -24.8884 -24.8884 -24.8318 -24.8318 -12.9574 -12.9574 -10.9424 -10.9424 -8.7403 -8.7403 -8.5235 -8.5235 -8.3207 -8.3207 -8.2713 -8.2713 -8.1719 -8.1719 -8.1076 -8.1076 -0.3279 -0.3279 -0.0919 -0.0919 0.3736 0.3736 1.0064 1.0064 3.8315 3.8315 4.1008 4.1008 8.9975 8.9975 9.8863 9.8863 10.1414 10.1414 10.5192 10.5192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0063-0.4008 ( 2991 PWs) bands (ev): -24.8813 -24.8813 -24.8390 -24.8390 -12.9605 -12.9605 -10.9362 -10.9362 -8.7114 -8.7114 -8.5326 -8.5326 -8.3191 -8.3191 -8.2746 -8.2746 -8.1890 -8.1890 -8.1147 -8.1147 -0.2308 -0.2308 -0.1577 -0.1577 0.3755 0.3755 0.9737 0.9737 3.8156 3.8156 4.0945 4.0945 9.0510 9.0510 9.8843 9.8843 10.0798 10.0798 10.6685 10.6685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0063-0.2522 ( 2996 PWs) bands (ev): -24.8840 -24.8840 -24.8365 -24.8365 -12.9550 -12.9550 -10.9211 -10.9211 -8.7205 -8.7205 -8.5205 -8.5205 -8.3398 -8.3398 -8.2628 -8.2628 -8.2115 -8.2115 -8.1277 -8.1277 -0.2166 -0.2166 -0.1139 -0.1139 0.3731 0.3731 0.9570 0.9570 3.7236 3.7236 4.0999 4.0999 9.3097 9.3097 10.0510 10.0510 10.2308 10.2308 10.6904 10.6904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1366-0.1382 ( 2998 PWs) bands (ev): -24.8872 -24.8872 -24.8296 -24.8296 -12.9344 -12.9344 -10.8996 -10.8996 -8.7290 -8.7290 -8.5412 -8.5412 -8.3791 -8.3791 -8.2843 -8.2843 -8.2225 -8.2225 -8.1529 -8.1529 -0.1917 -0.1917 -0.1035 -0.1035 0.3154 0.3154 0.9598 0.9598 3.7462 3.7462 4.1577 4.1577 9.3691 9.3691 10.1927 10.1927 10.4619 10.4619 10.9236 10.9236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1366 0.0103 ( 3006 PWs) bands (ev): -24.8918 -24.8918 -24.8249 -24.8249 -12.9346 -12.9346 -10.9097 -10.9097 -8.7704 -8.7704 -8.5060 -8.5060 -8.3787 -8.3787 -8.2611 -8.2611 -8.2308 -8.2308 -8.1420 -8.1420 -0.3081 -0.3081 -0.0202 -0.0202 0.3088 0.3088 0.9906 0.9906 3.7891 3.7891 4.1363 4.1363 9.4904 9.4904 10.0326 10.0326 10.2442 10.2442 10.8490 10.8490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1366 0.1589 ( 2998 PWs) bands (ev): -24.8887 -24.8887 -24.8277 -24.8277 -12.9408 -12.9408 -10.9238 -10.9238 -8.7566 -8.7566 -8.5223 -8.5223 -8.3670 -8.3670 -8.2720 -8.2720 -8.2174 -8.2174 -8.1129 -8.1129 -0.3170 -0.3170 -0.0617 -0.0617 0.3117 0.3117 0.9996 0.9996 3.8884 3.8884 4.1256 4.1256 9.0159 9.0159 10.0569 10.0569 10.1932 10.1932 10.7734 10.7734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1366-0.4353 ( 3001 PWs) bands (ev): -24.8811 -24.8811 -24.8354 -24.8354 -12.9445 -12.9445 -10.9217 -10.9217 -8.7107 -8.7107 -8.5637 -8.5637 -8.3792 -8.3792 -8.2713 -8.2713 -8.1976 -8.1976 -8.1208 -8.1208 -0.2544 -0.2544 -0.1207 -0.1207 0.3226 0.3226 0.9705 0.9705 3.9097 3.9097 4.1320 4.1320 9.0296 9.0296 9.5846 9.5846 10.2588 10.2588 10.9649 10.9649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1366-0.2868 ( 3004 PWs) bands (ev): -24.8799 -24.8799 -24.8369 -24.8369 -12.9408 -12.9408 -10.9048 -10.9048 -8.7213 -8.7213 -8.5524 -8.5524 -8.3875 -8.3875 -8.2656 -8.2656 -8.2242 -8.2242 -8.1307 -8.1307 -0.2559 -0.2559 -0.0677 -0.0677 0.3251 0.3251 0.9473 0.9473 3.8183 3.8183 4.1513 4.1513 9.1058 9.1058 9.9826 9.9826 10.3608 10.3608 10.8810 10.8810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2794-0.1728 ( 3013 PWs) bands (ev): -24.8800 -24.8800 -24.8285 -24.8285 -12.9012 -12.9012 -10.8634 -10.8634 -8.7232 -8.7232 -8.6056 -8.6056 -8.4354 -8.4354 -8.3319 -8.3319 -8.2526 -8.2526 -8.1893 -8.1893 -0.2274 -0.2274 0.0064 0.0064 0.1968 0.1968 0.9302 0.9302 3.9055 3.9055 4.2320 4.2320 9.1145 9.1145 10.3349 10.3349 10.7715 10.7715 10.9213 10.9213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2794-0.0243 ( 3006 PWs) bands (ev): -24.8851 -24.8851 -24.8232 -24.8232 -12.9007 -12.9007 -10.8713 -10.8713 -8.7421 -8.7421 -8.5749 -8.5749 -8.4513 -8.4513 -8.3054 -8.3054 -8.2722 -8.2722 -8.1817 -8.1817 -0.2398 -0.2398 0.0208 0.0208 0.1851 0.1851 0.9430 0.9430 3.9191 3.9191 4.1938 4.1938 9.5444 9.5444 9.8648 9.8648 10.4300 10.4300 11.4007 11.4007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2794 0.1243 ( 3001 PWs) bands (ev): -24.8848 -24.8848 -24.8233 -24.8233 -12.9049 -12.9049 -10.8840 -10.8840 -8.7570 -8.7570 -8.5836 -8.5836 -8.4436 -8.4436 -8.3215 -8.3215 -8.2479 -8.2479 -8.1379 -8.1379 -0.2777 -0.2777 0.0069 0.0069 0.1814 0.1814 0.9713 0.9713 4.0015 4.0015 4.1681 4.1681 8.9906 8.9906 10.3162 10.3162 10.5298 10.5298 10.9598 10.9598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2794-0.4699 ( 3013 PWs) bands (ev): -24.8794 -24.8794 -24.8288 -24.8288 -12.9077 -12.9077 -10.8863 -10.8863 -8.7259 -8.7259 -8.6178 -8.6178 -8.4647 -8.4647 -8.2954 -8.2954 -8.2362 -8.2362 -8.1389 -8.1389 -0.2784 -0.2784 -0.0135 -0.0135 0.1958 0.1958 0.9542 0.9542 4.0462 4.0462 4.1849 4.1849 8.9491 8.9491 9.5899 9.5899 10.6147 10.6147 11.5545 11.5545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2794-0.3213 ( 3009 PWs) bands (ev): -24.8757 -24.8757 -24.8326 -24.8326 -12.9057 -12.9057 -10.8715 -10.8715 -8.7213 -8.7213 -8.6245 -8.6245 -8.4668 -8.4668 -8.2972 -8.2972 -8.2374 -8.2374 -8.1609 -8.1609 -0.2920 -0.2920 0.0259 0.0259 0.2064 0.2064 0.9357 0.9357 3.9789 3.9789 4.2258 4.2258 9.0117 9.0117 9.6678 9.6678 10.7826 10.7826 11.3707 11.3707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4223-0.2074 ( 3012 PWs) bands (ev): -24.8755 -24.8755 -24.8261 -24.8261 -12.8732 -12.8732 -10.8369 -10.8369 -8.7292 -8.7292 -8.6623 -8.6623 -8.4760 -8.4760 -8.3865 -8.3865 -8.2509 -8.2509 -8.2110 -8.2110 -0.2578 -0.2578 0.0846 0.0846 0.1080 0.1080 0.9239 0.9239 4.0450 4.0450 4.2694 4.2694 8.8955 8.8955 10.2377 10.2377 10.8786 10.8786 11.1218 11.1218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4223-0.0588 ( 3022 PWs) bands (ev): -24.8786 -24.8786 -24.8230 -24.8230 -12.8734 -12.8734 -10.8434 -10.8434 -8.7296 -8.7296 -8.6421 -8.6421 -8.4998 -8.4998 -8.3322 -8.3322 -8.2998 -8.2998 -8.2049 -8.2049 -0.2344 -0.2344 0.0890 0.0890 0.0942 0.0942 0.9119 0.9119 4.0487 4.0487 4.2263 4.2263 9.4789 9.4789 9.4861 9.4861 10.9486 10.9486 11.7209 11.7210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4223 0.0897 ( 3020 PWs) bands (ev): -24.8795 -24.8795 -24.8218 -24.8218 -12.8763 -12.8763 -10.8532 -10.8532 -8.7464 -8.7464 -8.6583 -8.6583 -8.4836 -8.4836 -8.3685 -8.3685 -8.2587 -8.2587 -8.1656 -8.1656 -0.2570 -0.2570 0.0721 0.0721 0.0886 0.0886 0.9429 0.9429 4.0931 4.0931 4.1866 4.1866 8.9702 8.9702 10.5181 10.5181 10.6344 10.6344 11.1852 11.1852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4223-0.5045 ( 3026 PWs) bands (ev): -24.8773 -24.8773 -24.8241 -24.8241 -12.8775 -12.8775 -10.8563 -10.8563 -8.7415 -8.7415 -8.6674 -8.6674 -8.5041 -8.5041 -8.3394 -8.3394 -8.2565 -8.2565 -8.1620 -8.1620 -0.2720 -0.2720 0.0802 0.0802 0.0829 0.0829 0.9380 0.9380 4.1290 4.1290 4.1999 4.1999 8.9031 8.9031 9.8447 9.8447 10.8482 10.8482 11.9262 11.9262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4223-0.3559 ( 3019 PWs) bands (ev): -24.8747 -24.8747 -24.8269 -24.8269 -12.8756 -12.8756 -10.8456 -10.8456 -8.7294 -8.7294 -8.6704 -8.6704 -8.5181 -8.5181 -8.3277 -8.3277 -8.2656 -8.2656 -8.1813 -8.1813 -0.2900 -0.2900 0.0995 0.0995 0.1029 0.1029 0.9253 0.9253 4.0951 4.0951 4.2513 4.2513 9.0396 9.0396 9.4736 9.4737 11.0947 11.0947 11.6927 11.6927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4349 0.0000 ( 3012 PWs) bands (ev): -24.8775 -24.8775 -24.8240 -24.8240 -12.8725 -12.8725 -10.8407 -10.8407 -8.7436 -8.7436 -8.6511 -8.6511 -8.4836 -8.4836 -8.3951 -8.3951 -8.2545 -8.2545 -8.1830 -8.1830 -0.2573 -0.2573 0.0796 0.0796 0.1054 0.1054 0.9404 0.9404 4.1056 4.1056 4.2069 4.2069 8.8318 8.8318 10.2297 10.2297 10.9049 10.9049 10.9521 10.9521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4349 0.1485 ( 3020 PWs) bands (ev): -24.8772 -24.8772 -24.8243 -24.8243 -12.8742 -12.8742 -10.8477 -10.8477 -8.7330 -8.7330 -8.6566 -8.6566 -8.5069 -8.5069 -8.3353 -8.3353 -8.2787 -8.2787 -8.1861 -8.1861 -0.2507 -0.2507 0.0647 0.0647 0.1186 0.1186 0.9247 0.9247 4.1219 4.1219 4.1780 4.1780 9.2009 9.2009 9.4928 9.4928 11.0358 11.0358 11.6995 11.6995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4349 0.2971 ( 3017 PWs) bands (ev): -24.8767 -24.8767 -24.8246 -24.8246 -12.8773 -12.8773 -10.8558 -10.8558 -8.7375 -8.7375 -8.6783 -8.6783 -8.4791 -8.4791 -8.3482 -8.3482 -8.2555 -8.2555 -8.1758 -8.1758 -0.2549 -0.2549 0.0523 0.0523 0.1121 0.1121 0.9365 0.9365 4.1238 4.1238 4.1522 4.1522 8.9859 8.9859 10.1537 10.1537 10.9417 10.9417 11.3848 11.3848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4349-0.2971 ( 3017 PWs) bands (ev): -24.8767 -24.8767 -24.8246 -24.8246 -12.8773 -12.8773 -10.8558 -10.8558 -8.7375 -8.7375 -8.6783 -8.6783 -8.4791 -8.4791 -8.3482 -8.3482 -8.2555 -8.2555 -8.1758 -8.1758 -0.2549 -0.2549 0.0523 0.0523 0.1121 0.1121 0.9365 0.9365 4.1238 4.1238 4.1522 4.1522 8.9859 8.9859 10.1537 10.1537 10.9417 10.9417 11.3848 11.3848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4349-0.1485 ( 3020 PWs) bands (ev): -24.8772 -24.8772 -24.8243 -24.8243 -12.8742 -12.8742 -10.8477 -10.8477 -8.7330 -8.7330 -8.6566 -8.6566 -8.5069 -8.5069 -8.3353 -8.3353 -8.2787 -8.2787 -8.1861 -8.1861 -0.2507 -0.2507 0.0647 0.0647 0.1186 0.1186 0.9247 0.9247 4.1219 4.1219 4.1780 4.1780 9.2009 9.2009 9.4928 9.4928 11.0358 11.0358 11.6995 11.6995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2921-0.0346 ( 3003 PWs) bands (ev): -24.8841 -24.8841 -24.8242 -24.8242 -12.8995 -12.8995 -10.8719 -10.8719 -8.7552 -8.7552 -8.5844 -8.5844 -8.4533 -8.4533 -8.3365 -8.3365 -8.2480 -8.2480 -8.1491 -8.1491 -0.2450 -0.2450 0.0139 0.0139 0.1920 0.1920 0.9662 0.9662 3.9912 3.9912 4.1429 4.1429 8.9854 8.9854 10.3464 10.3464 10.5136 10.5136 10.9400 10.9400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2921 0.1140 ( 3012 PWs) bands (ev): -24.8824 -24.8824 -24.8259 -24.8259 -12.9025 -12.9025 -10.8804 -10.8804 -8.7473 -8.7473 -8.6126 -8.6126 -8.4620 -8.4620 -8.3007 -8.3007 -8.2387 -8.2387 -8.1409 -8.1409 -0.2768 -0.2768 0.0079 0.0079 0.2070 0.2070 0.9646 0.9646 4.0338 4.0338 4.1338 4.1338 9.1060 9.1060 9.5821 9.5821 10.7192 10.7192 11.1567 11.1567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2921 0.2625 ( 3016 PWs) bands (ev): -24.8785 -24.8785 -24.8296 -24.8296 -12.9072 -12.9072 -10.8889 -10.8889 -8.7279 -8.7279 -8.6369 -8.6369 -8.4346 -8.4346 -8.2949 -8.2949 -8.2302 -8.2302 -8.1532 -8.1532 -0.2482 -0.2482 -0.0305 -0.0305 0.2052 0.2052 0.9562 0.9562 4.0025 4.0025 4.1551 4.1551 9.0188 9.0188 9.8429 9.8429 10.8590 10.8590 11.1083 11.1083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2921-0.3317 ( 3012 PWs) bands (ev): -24.8780 -24.8780 -24.8302 -24.8302 -12.9073 -12.9073 -10.8847 -10.8847 -8.7296 -8.7296 -8.6275 -8.6275 -8.4135 -8.4135 -8.3116 -8.3116 -8.2378 -8.2378 -8.1671 -8.1671 -0.2474 -0.2474 0.0079 0.0079 0.1862 0.1862 0.9490 0.9490 3.9703 3.9703 4.1420 4.1420 9.0829 9.0829 10.4427 10.4427 10.7045 10.7045 10.9594 10.9594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2921-0.1831 ( 3010 PWs) bands (ev): -24.8816 -24.8816 -24.8267 -24.8267 -12.9023 -12.9023 -10.8764 -10.8764 -8.7218 -8.7218 -8.6022 -8.6022 -8.4466 -8.4466 -8.3149 -8.3149 -8.2551 -8.2551 -8.1758 -8.1758 -0.2102 -0.2102 0.0036 0.0036 0.1871 0.1871 0.9397 0.9397 3.9595 3.9595 4.1412 4.1412 9.4654 9.4654 9.6666 9.6666 10.7272 10.7272 11.1146 11.1146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1492-0.0691 ( 2997 PWs) bands (ev): -24.8902 -24.8902 -24.8265 -24.8265 -12.9330 -12.9330 -10.9065 -10.9065 -8.7581 -8.7581 -8.5211 -8.5211 -8.3935 -8.3935 -8.2745 -8.2745 -8.2179 -8.2179 -8.1344 -8.1344 -0.2498 -0.2498 -0.0526 -0.0526 0.3108 0.3108 0.9887 0.9887 3.7843 3.7843 4.1169 4.1169 9.2999 9.2999 10.0638 10.0638 10.5484 10.5484 10.7258 10.7258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1492 0.0794 ( 2998 PWs) bands (ev): -24.8898 -24.8898 -24.8268 -24.8268 -12.9361 -12.9361 -10.9166 -10.9166 -8.7731 -8.7731 -8.5369 -8.5369 -8.3889 -8.3889 -8.2508 -8.2508 -8.2104 -8.2104 -8.1093 -8.1093 -0.3378 -0.3378 -0.0170 -0.0170 0.3197 0.3197 1.0025 1.0025 3.8576 3.8576 4.1099 4.1099 9.1866 9.1866 9.6808 9.6808 10.4407 10.4407 10.6945 10.6945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1492 0.2280 ( 2992 PWs) bands (ev): -24.8837 -24.8837 -24.8327 -24.8327 -12.9428 -12.9428 -10.9270 -10.9270 -8.7230 -8.7230 -8.5765 -8.5765 -8.3665 -8.3665 -8.2665 -8.2665 -8.1841 -8.1841 -8.1213 -8.1213 -0.2703 -0.2703 -0.1038 -0.1038 0.3229 0.3229 0.9869 0.9869 3.8783 3.8783 4.1227 4.1227 9.0160 9.0160 9.7460 9.7460 10.4490 10.4490 10.6468 10.6468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1492-0.3662 ( 3001 PWs) bands (ev): -24.8799 -24.8799 -24.8366 -24.8366 -12.9442 -12.9442 -10.9200 -10.9200 -8.7216 -8.7216 -8.5562 -8.5562 -8.3503 -8.3503 -8.2718 -8.2718 -8.2151 -8.2151 -8.1351 -8.1351 -0.2346 -0.2346 -0.0948 -0.0948 0.3128 0.3128 0.9645 0.9645 3.8380 3.8380 4.1096 4.1096 9.1029 9.1029 10.2137 10.2137 10.2954 10.2954 10.7182 10.7182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1492-0.2177 ( 2999 PWs) bands (ev): -24.8847 -24.8847 -24.8320 -24.8320 -12.9380 -12.9380 -10.9088 -10.9088 -8.7178 -8.7178 -8.5440 -8.5440 -8.3728 -8.3728 -8.2879 -8.2879 -8.2050 -8.2050 -8.1599 -8.1599 -0.1913 -0.1913 -0.0890 -0.0890 0.3088 0.3088 0.9562 0.9562 3.7781 3.7781 4.1088 4.1088 9.4859 9.4859 10.0614 10.0614 10.2837 10.2837 10.6954 10.6954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3399 ev ! total energy = -171.06619804 Ry Harris-Foulkes estimate = -171.06619805 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -56.67976117 Ry hartree contribution = 40.71085808 Ry xc contribution = -38.77527405 Ry ewald contribution = -116.32202089 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2CN2.save init_run : 2.99s CPU 3.25s WALL ( 1 calls) electrons : 75.84s CPU 81.38s WALL ( 1 calls) Called by init_run: wfcinit : 2.65s CPU 2.81s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 65.40s CPU 70.47s WALL ( 9 calls) sum_band : 9.93s CPU 10.10s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.48s CPU 0.49s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.21s WALL ( 2337 calls) cegterg : 62.67s CPU 63.92s WALL ( 1107 calls) Called by sum_band: sum_band:bec : 2.45s CPU 2.49s WALL ( 1107 calls) addusdens : 0.32s CPU 0.32s WALL ( 9 calls) Called by *egterg: h_psi : 38.92s CPU 39.87s WALL ( 5003 calls) s_psi : 1.87s CPU 1.96s WALL ( 5003 calls) g_psi : 0.10s CPU 0.09s WALL ( 3773 calls) cdiaghg : 19.19s CPU 19.51s WALL ( 4880 calls) cegterg:over : 1.64s CPU 1.64s WALL ( 3773 calls) cegterg:upda : 1.32s CPU 1.27s WALL ( 3773 calls) cegterg:last : 0.49s CPU 0.50s WALL ( 1107 calls) cdiaghg:chol : 1.10s CPU 1.08s WALL ( 4880 calls) cdiaghg:inve : 0.62s CPU 0.55s WALL ( 4880 calls) cdiaghg:para : 1.02s CPU 1.12s WALL ( 9760 calls) Called by h_psi: h_psi:vloc : 34.19s CPU 34.97s WALL ( 5003 calls) h_psi:vnl : 4.64s CPU 4.82s WALL ( 5003 calls) add_vuspsi : 2.29s CPU 2.37s WALL ( 5003 calls) General routines calbec : 2.96s CPU 3.13s WALL ( 6110 calls) fft : 0.06s CPU 0.07s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 37.87s CPU 38.57s WALL ( 599928 calls) interpolate : 0.02s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 15.38s CPU 15.58s WALL ( 600298 calls) PWSCF : 1m23.87s CPU 1m39.58s WALL This run was terminated on: 16:58:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=