Program PWSCF v.5.4.0 starts on 21Mar2017 at 23:15:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 33 9 1572 1150 179 Max 41 34 10 1576 1183 184 Sum 2913 2385 691 113283 84317 13055 bravais-lattice index = 14 lattice parameter (alat) = 13.9542 a.u. unit-cell volume = 2001.2677 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 13.954237 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.226910 celldm(5)= -0.226910 celldm(6)= -0.546180 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.546180 0.837668 0.000000 ) a(3) = ( -0.226910 -0.418834 0.879255 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.652024 0.568663 ) b(2) = ( 0.000000 1.193791 0.568663 ) b(3) = ( 0.000000 0.000000 1.137326 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Si 4.00 28.08550 Si( 1.00) Cl 7.00 35.45300 Cl( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 91 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2843315), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5686630), wk = 0.0100000 k( 4) = ( 0.0000000 0.2387581 0.1137326), wk = 0.0100000 k( 5) = ( 0.0000000 0.2387581 0.3980641), wk = 0.0100000 k( 6) = ( 0.0000000 0.2387581 -0.4549304), wk = 0.0100000 k( 7) = ( 0.0000000 0.2387581 -0.1705989), wk = 0.0100000 k( 8) = ( 0.0000000 0.4775162 0.2274652), wk = 0.0100000 k( 9) = ( 0.0000000 0.4775162 0.5117967), wk = 0.0100000 k( 10) = ( 0.0000000 0.4775162 -0.3411978), wk = 0.0100000 k( 11) = ( 0.0000000 0.4775162 -0.0568663), wk = 0.0100000 k( 12) = ( 0.2000000 0.1304049 0.1137326), wk = 0.0100000 k( 13) = ( 0.2000000 0.1304049 0.3980641), wk = 0.0100000 k( 14) = ( 0.2000000 0.1304049 -0.4549304), wk = 0.0100000 k( 15) = ( 0.2000000 0.1304049 -0.1705989), wk = 0.0100000 k( 16) = ( 0.2000000 0.3691630 0.2274652), wk = 0.0100000 k( 17) = ( 0.2000000 0.3691630 0.5117967), wk = 0.0100000 k( 18) = ( 0.2000000 0.3691630 -0.3411978), wk = 0.0100000 k( 19) = ( 0.2000000 0.3691630 -0.0568663), wk = 0.0100000 k( 20) = ( 0.2000000 0.6079211 0.3411978), wk = 0.0100000 k( 21) = ( 0.2000000 0.6079211 0.6255293), wk = 0.0100000 k( 22) = ( 0.2000000 0.6079211 -0.2274652), wk = 0.0100000 k( 23) = ( 0.2000000 0.6079211 0.0568663), wk = 0.0100000 k( 24) = ( 0.2000000 -0.3471113 -0.1137326), wk = 0.0100000 k( 25) = ( 0.2000000 -0.3471113 0.1705989), wk = 0.0100000 k( 26) = ( 0.2000000 -0.3471113 -0.6823956), wk = 0.0100000 k( 27) = ( 0.2000000 -0.3471113 -0.3980641), wk = 0.0100000 k( 28) = ( 0.2000000 -0.1083532 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1083532 0.2843315), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1083532 -0.5686630), wk = 0.0200000 k( 31) = ( 0.4000000 0.2608098 0.2274652), wk = 0.0100000 k( 32) = ( 0.4000000 0.2608098 0.5117967), wk = 0.0100000 k( 33) = ( 0.4000000 0.2608098 -0.3411978), wk = 0.0100000 k( 34) = ( 0.4000000 0.2608098 -0.0568663), wk = 0.0100000 k( 35) = ( 0.4000000 0.4995679 0.3411978), wk = 0.0100000 k( 36) = ( 0.4000000 0.4995679 0.6255293), wk = 0.0100000 k( 37) = ( 0.4000000 0.4995679 -0.2274652), wk = 0.0100000 k( 38) = ( 0.4000000 0.4995679 0.0568663), wk = 0.0100000 k( 39) = ( 0.4000000 0.7383260 0.4549304), wk = 0.0100000 k( 40) = ( 0.4000000 0.7383260 0.7392619), wk = 0.0100000 k( 41) = ( 0.4000000 0.7383260 -0.1137326), wk = 0.0100000 k( 42) = ( 0.4000000 0.7383260 0.1705989), wk = 0.0100000 k( 43) = ( 0.4000000 -0.2167064 0.0000000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.2167064 0.2843315), wk = 0.0200000 k( 45) = ( 0.4000000 -0.2167064 -0.5686630), wk = 0.0200000 k( 46) = ( 0.4000000 0.0220517 0.1137326), wk = 0.0100000 k( 47) = ( 0.4000000 0.0220517 0.3980641), wk = 0.0100000 k( 48) = ( 0.4000000 0.0220517 -0.4549304), wk = 0.0100000 k( 49) = ( 0.4000000 0.0220517 -0.1705989), wk = 0.0100000 k( 50) = ( 0.0000000 -0.2387581 0.1137326), wk = 0.0100000 k( 51) = ( 0.0000000 -0.2387581 0.3980641), wk = 0.0100000 k( 52) = ( 0.0000000 -0.2387581 -0.4549304), wk = 0.0100000 k( 53) = ( 0.0000000 -0.2387581 -0.1705989), wk = 0.0100000 k( 54) = ( 0.0000000 -0.4775162 0.2274652), wk = 0.0100000 k( 55) = ( 0.0000000 -0.4775162 0.5117967), wk = 0.0100000 k( 56) = ( 0.0000000 -0.4775162 -0.3411978), wk = 0.0100000 k( 57) = ( 0.0000000 -0.4775162 -0.0568663), wk = 0.0100000 k( 58) = ( -0.2000000 -0.1304049 0.1137326), wk = 0.0100000 k( 59) = ( -0.2000000 -0.1304049 0.3980641), wk = 0.0100000 k( 60) = ( -0.2000000 -0.1304049 -0.4549304), wk = 0.0100000 k( 61) = ( -0.2000000 -0.1304049 -0.1705989), wk = 0.0100000 k( 62) = ( -0.2000000 -0.3691630 0.2274652), wk = 0.0100000 k( 63) = ( -0.2000000 -0.3691630 0.5117967), wk = 0.0100000 k( 64) = ( -0.2000000 -0.3691630 -0.3411978), wk = 0.0100000 k( 65) = ( -0.2000000 -0.3691630 -0.0568663), wk = 0.0100000 k( 66) = ( -0.2000000 -0.6079211 0.3411978), wk = 0.0100000 k( 67) = ( -0.2000000 -0.6079211 0.6255293), wk = 0.0100000 k( 68) = ( -0.2000000 -0.6079211 -0.2274652), wk = 0.0100000 k( 69) = ( -0.2000000 -0.6079211 0.0568663), wk = 0.0100000 k( 70) = ( -0.2000000 0.3471113 -0.1137326), wk = 0.0100000 k( 71) = ( -0.2000000 0.3471113 0.1705989), wk = 0.0100000 k( 72) = ( -0.2000000 0.3471113 -0.6823956), wk = 0.0100000 k( 73) = ( -0.2000000 0.3471113 -0.3980641), wk = 0.0100000 k( 74) = ( -0.2000000 0.1083532 0.2843315), wk = 0.0200000 k( 75) = ( -0.4000000 -0.2608098 0.2274652), wk = 0.0100000 k( 76) = ( -0.4000000 -0.2608098 0.5117967), wk = 0.0100000 k( 77) = ( -0.4000000 -0.2608098 -0.3411978), wk = 0.0100000 k( 78) = ( -0.4000000 -0.2608098 -0.0568663), wk = 0.0100000 k( 79) = ( -0.4000000 -0.4995679 0.3411978), wk = 0.0100000 k( 80) = ( -0.4000000 -0.4995679 0.6255293), wk = 0.0100000 k( 81) = ( -0.4000000 -0.4995679 -0.2274652), wk = 0.0100000 k( 82) = ( -0.4000000 -0.4995679 0.0568663), wk = 0.0100000 k( 83) = ( -0.4000000 -0.7383260 0.4549304), wk = 0.0100000 k( 84) = ( -0.4000000 -0.7383260 0.7392619), wk = 0.0100000 k( 85) = ( -0.4000000 -0.7383260 -0.1137326), wk = 0.0100000 k( 86) = ( -0.4000000 -0.7383260 0.1705989), wk = 0.0100000 k( 87) = ( -0.4000000 0.2167064 0.2843315), wk = 0.0200000 k( 88) = ( -0.4000000 -0.0220517 0.1137326), wk = 0.0100000 k( 89) = ( -0.4000000 -0.0220517 0.3980641), wk = 0.0100000 k( 90) = ( -0.4000000 -0.0220517 -0.4549304), wk = 0.0100000 k( 91) = ( -0.4000000 -0.0220517 -0.1705989), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0100000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0100000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0100000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0100000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0100000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0100000 k( 12) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0100000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0100000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0100000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0100000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0100000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0100000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0100000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0100000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0100000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0100000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0100000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0100000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0100000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0100000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0100000 k( 28) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0100000 k( 32) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0100000 k( 33) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0100000 k( 34) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0100000 k( 35) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0100000 k( 36) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0100000 k( 37) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0100000 k( 38) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0100000 k( 39) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0100000 k( 40) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0100000 k( 41) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0100000 k( 42) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0100000 k( 43) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0100000 k( 47) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0100000 k( 48) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0100000 k( 49) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0100000 k( 50) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0100000 k( 51) = ( 0.0000000 -0.2000000 0.4500000), wk = 0.0100000 k( 52) = ( 0.0000000 -0.2000000 -0.3000000), wk = 0.0100000 k( 53) = ( 0.0000000 -0.2000000 -0.0500000), wk = 0.0100000 k( 54) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0100000 k( 55) = ( 0.0000000 -0.4000000 0.6500000), wk = 0.0100000 k( 56) = ( 0.0000000 -0.4000000 -0.1000000), wk = 0.0100000 k( 57) = ( 0.0000000 -0.4000000 0.1500000), wk = 0.0100000 k( 58) = ( -0.2000000 -0.0000000 0.2000000), wk = 0.0100000 k( 59) = ( -0.2000000 -0.0000000 0.4500000), wk = 0.0100000 k( 60) = ( -0.2000000 -0.0000000 -0.3000000), wk = 0.0100000 k( 61) = ( -0.2000000 -0.0000000 -0.0500000), wk = 0.0100000 k( 62) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0100000 k( 63) = ( -0.2000000 -0.2000000 0.6500000), wk = 0.0100000 k( 64) = ( -0.2000000 -0.2000000 -0.1000000), wk = 0.0100000 k( 65) = ( -0.2000000 -0.2000000 0.1500000), wk = 0.0100000 k( 66) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0100000 k( 67) = ( -0.2000000 -0.4000000 0.8500000), wk = 0.0100000 k( 68) = ( -0.2000000 -0.4000000 0.1000000), wk = 0.0100000 k( 69) = ( -0.2000000 -0.4000000 0.3500000), wk = 0.0100000 k( 70) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0100000 k( 71) = ( -0.2000000 0.4000000 0.0500000), wk = 0.0100000 k( 72) = ( -0.2000000 0.4000000 -0.7000000), wk = 0.0100000 k( 73) = ( -0.2000000 0.4000000 -0.4500000), wk = 0.0100000 k( 74) = ( -0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 75) = ( -0.4000000 -0.0000000 0.4000000), wk = 0.0100000 k( 76) = ( -0.4000000 -0.0000000 0.6500000), wk = 0.0100000 k( 77) = ( -0.4000000 -0.0000000 -0.1000000), wk = 0.0100000 k( 78) = ( -0.4000000 -0.0000000 0.1500000), wk = 0.0100000 k( 79) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0100000 k( 80) = ( -0.4000000 -0.2000000 0.8500000), wk = 0.0100000 k( 81) = ( -0.4000000 -0.2000000 0.1000000), wk = 0.0100000 k( 82) = ( -0.4000000 -0.2000000 0.3500000), wk = 0.0100000 k( 83) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0100000 k( 84) = ( -0.4000000 -0.4000000 1.0500000), wk = 0.0100000 k( 85) = ( -0.4000000 -0.4000000 0.3000000), wk = 0.0100000 k( 86) = ( -0.4000000 -0.4000000 0.5500000), wk = 0.0100000 k( 87) = ( -0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 88) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0100000 k( 89) = ( -0.4000000 0.2000000 0.4500000), wk = 0.0100000 k( 90) = ( -0.4000000 0.2000000 -0.3000000), wk = 0.0100000 k( 91) = ( -0.4000000 0.2000000 -0.0500000), wk = 0.0100000 Dense grid: 113283 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 84317 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 310, 68) NL pseudopotentials 0.76 Mb ( 155, 322) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1573) G-vector shells 0.01 Mb ( 750) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 310, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.67 Mb ( 322, 2, 68) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99714, renormalised to 56.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 13.8 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 49.0 secs total energy = -205.13024476 Ry Harris-Foulkes estimate = -205.44093966 Ry estimated scf accuracy < 0.78712491 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 2.0 total cpu time spent up to now is 76.5 secs total energy = -205.19583458 Ry Harris-Foulkes estimate = -205.20039346 Ry estimated scf accuracy < 0.02028245 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 9.0 total cpu time spent up to now is 129.6 secs total energy = -205.20033130 Ry Harris-Foulkes estimate = -205.20163873 Ry estimated scf accuracy < 0.00272380 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-06, avg # of iterations = 3.1 total cpu time spent up to now is 164.2 secs total energy = -205.20095574 Ry Harris-Foulkes estimate = -205.20111393 Ry estimated scf accuracy < 0.00036870 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 194.4 secs total energy = -205.20103811 Ry Harris-Foulkes estimate = -205.20104489 Ry estimated scf accuracy < 0.00001597 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 224.2 secs total energy = -205.20104216 Ry Harris-Foulkes estimate = -205.20104223 Ry estimated scf accuracy < 0.00000057 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 3.0 total cpu time spent up to now is 258.6 secs total energy = -205.20104239 Ry Harris-Foulkes estimate = -205.20104239 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-11, avg # of iterations = 2.0 total cpu time spent up to now is 289.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10519 PWs) bands (ev): -14.0874 -14.0874 -13.8915 -13.8915 -13.8173 -13.8173 -13.8173 -13.8173 -7.8451 -7.8451 -6.7949 -6.7949 -6.7922 -6.7922 -6.5547 -6.5547 -4.7898 -4.7898 -3.1361 -3.1361 -3.1329 -3.1329 -3.1071 -3.1071 -2.9068 -2.9068 -2.8498 -2.8498 -2.8322 -2.8322 -2.7929 -2.7929 -2.5542 -2.5542 -1.8156 -1.8156 -1.7812 -1.7812 -1.3117 -1.3117 -1.2516 -1.2516 -0.9525 -0.9525 -0.6543 -0.6543 -0.6534 -0.6534 -0.6182 -0.6182 0.0402 0.0402 0.3416 0.3416 0.3580 0.3580 4.8397 4.8397 4.8842 4.8842 4.8988 4.8988 5.6470 5.6470 6.1371 6.1371 6.3588 6.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2843 ( 10520 PWs) bands (ev): -14.0606 -14.0606 -13.9251 -13.9251 -13.8197 -13.8197 -13.8086 -13.8086 -7.9052 -7.9050 -6.7926 -6.7925 -6.7450 -6.7446 -6.5363 -6.5357 -4.7074 -4.7058 -3.3777 -3.3708 -3.2820 -3.2740 -3.0918 -3.0745 -3.0343 -3.0103 -2.8946 -2.8931 -2.7384 -2.7281 -2.4978 -2.4937 -2.3976 -2.3858 -1.8402 -1.8273 -1.6916 -1.6885 -1.3469 -1.3313 -1.2035 -1.1892 -0.9086 -0.9068 -0.7312 -0.7058 -0.6611 -0.6526 -0.6047 -0.5990 -0.0347 -0.0226 0.0357 0.0439 0.3865 0.3902 4.4198 4.4215 5.0512 5.0560 5.1271 5.1277 5.9143 5.9207 6.1428 6.1482 6.3549 6.3557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5687 ( 10562 PWs) bands (ev): -13.9988 -13.9988 -13.9908 -13.9908 -13.8222 -13.8222 -13.8028 -13.8028 -7.9598 -7.9598 -6.7913 -6.7913 -6.6941 -6.6941 -6.5241 -6.5241 -4.6280 -4.6280 -3.4910 -3.4910 -3.3972 -3.3972 -3.1101 -3.1101 -2.9922 -2.9922 -2.9344 -2.9344 -2.7612 -2.7612 -2.3081 -2.3081 -2.1896 -2.1896 -1.7981 -1.7981 -1.6005 -1.6005 -1.4358 -1.4358 -1.1428 -1.1428 -0.8730 -0.8730 -0.8270 -0.8270 -0.6492 -0.6492 -0.5846 -0.5846 -0.2605 -0.2605 -0.0443 -0.0443 0.4119 0.4119 4.1818 4.1818 4.9932 4.9932 5.4671 5.4671 5.6574 5.6574 6.3235 6.3235 6.7249 6.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2388 0.1137 ( 10530 PWs) bands (ev): -14.0612 -14.0612 -13.8909 -13.8909 -13.8398 -13.8398 -13.8233 -13.8232 -7.8726 -7.8724 -6.7897 -6.7889 -6.7427 -6.7420 -6.6248 -6.6243 -4.7026 -4.7016 -3.2796 -3.2687 -3.2337 -3.2234 -3.1088 -3.1017 -2.9542 -2.9482 -2.7722 -2.7641 -2.7010 -2.6952 -2.6229 -2.6173 -2.4227 -2.4173 -1.8315 -1.8208 -1.7672 -1.7607 -1.4425 -1.4372 -1.2448 -1.2403 -0.9235 -0.9203 -0.7523 -0.7387 -0.6773 -0.6652 -0.6546 -0.6490 -0.0331 -0.0288 0.2616 0.2698 0.2785 0.2860 4.7595 4.7633 4.9107 4.9132 5.1579 5.1631 5.8699 5.8739 6.1102 6.1128 6.3256 6.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2388 0.3981 ( 10539 PWs) bands (ev): -14.0192 -14.0192 -13.9390 -13.9390 -13.8502 -13.8502 -13.8073 -13.8073 -7.9367 -7.9364 -6.8175 -6.8167 -6.7037 -6.7030 -6.5534 -6.5529 -4.6163 -4.6148 -3.4737 -3.4704 -3.3979 -3.3851 -3.0652 -3.0523 -2.9304 -2.9170 -2.8366 -2.8234 -2.7155 -2.7109 -2.3837 -2.3808 -2.2543 -2.2484 -1.8668 -1.8459 -1.6415 -1.6374 -1.4539 -1.4373 -1.2067 -1.1896 -0.9323 -0.9186 -0.7984 -0.7888 -0.7135 -0.7015 -0.5774 -0.5722 -0.1764 -0.1649 -0.0094 -0.0021 0.3126 0.3191 4.4885 4.4907 4.9826 4.9902 5.3199 5.3258 5.9153 5.9190 6.1990 6.2000 6.4083 6.4115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2388-0.4549 ( 10552 PWs) bands (ev): -14.0068 -14.0068 -13.9524 -13.9524 -13.8504 -13.8504 -13.8062 -13.8062 -7.9467 -7.9463 -6.8185 -6.8179 -6.6905 -6.6896 -6.5537 -6.5532 -4.6031 -4.6016 -3.4839 -3.4734 -3.4067 -3.3962 -3.0813 -3.0618 -2.9337 -2.9179 -2.8430 -2.8322 -2.7301 -2.7266 -2.3919 -2.3895 -2.2196 -2.2129 -1.8054 -1.7929 -1.6193 -1.6019 -1.4619 -1.4440 -1.2122 -1.1938 -0.9387 -0.9279 -0.8327 -0.8216 -0.6914 -0.6843 -0.5751 -0.5701 -0.1851 -0.1808 -0.0595 -0.0552 0.3204 0.3258 4.4289 4.4303 4.9581 4.9634 5.4219 5.4260 5.8811 5.8839 6.2084 6.2100 6.4779 6.4798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2388-0.1706 ( 10531 PWs) bands (ev): -14.0561 -14.0561 -13.8973 -13.8973 -13.8426 -13.8426 -13.8193 -13.8193 -7.8832 -7.8830 -6.7984 -6.7976 -6.7297 -6.7290 -6.6161 -6.6155 -4.6878 -4.6866 -3.3180 -3.3044 -3.2554 -3.2475 -3.1268 -3.1247 -2.9288 -2.9197 -2.7731 -2.7621 -2.7078 -2.7025 -2.5879 -2.5812 -2.4001 -2.3943 -1.8300 -1.8170 -1.7528 -1.7437 -1.4437 -1.4365 -1.2371 -1.2303 -0.9231 -0.9191 -0.7705 -0.7523 -0.6727 -0.6626 -0.6431 -0.6396 -0.0501 -0.0449 0.2109 0.2203 0.2847 0.2935 4.7151 4.7181 4.8887 4.8914 5.2175 5.2236 5.9271 5.9318 6.1009 6.1040 6.3210 6.3222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4775 0.2275 ( 10524 PWs) bands (ev): -13.9970 -13.9970 -13.8982 -13.8982 -13.8888 -13.8888 -13.8337 -13.8337 -7.9119 -7.9119 -6.8388 -6.8384 -6.6803 -6.6801 -6.6484 -6.6479 -4.5748 -4.5741 -3.4483 -3.4441 -3.3262 -3.3217 -3.0788 -3.0763 -2.8262 -2.8195 -2.6870 -2.6802 -2.5668 -2.5617 -2.4640 -2.4597 -2.3139 -2.3087 -1.8587 -1.8466 -1.7260 -1.7156 -1.5945 -1.5885 -1.2301 -1.2246 -1.0184 -1.0117 -0.8563 -0.8527 -0.6862 -0.6803 -0.6212 -0.6168 -0.2081 -0.2055 0.1437 0.1462 0.2243 0.2256 4.7898 4.7936 4.9706 4.9753 5.4048 5.4087 5.9778 5.9796 6.0767 6.0780 6.1862 6.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4775 0.5118 ( 10536 PWs) bands (ev): -13.9643 -13.9643 -13.9288 -13.9288 -13.9016 -13.9016 -13.8233 -13.8233 -7.9337 -7.9333 -6.8616 -6.8609 -6.6872 -6.6868 -6.5852 -6.5850 -4.5532 -4.5522 -3.4850 -3.4753 -3.4243 -3.4086 -3.0019 -2.9901 -2.8615 -2.8440 -2.6990 -2.6928 -2.6004 -2.5919 -2.4207 -2.4157 -2.2596 -2.2548 -1.8322 -1.8114 -1.7025 -1.6842 -1.5512 -1.5348 -1.2458 -1.2265 -1.0621 -1.0426 -0.8229 -0.8101 -0.7514 -0.7451 -0.5642 -0.5557 -0.2024 -0.1936 -0.0221 -0.0099 0.2269 0.2374 4.7782 4.7839 4.9718 4.9798 5.4245 5.4284 5.9172 5.9179 6.0764 6.0773 6.3224 6.3246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4775-0.3412 ( 10530 PWs) bands (ev): -13.9843 -13.9843 -13.9109 -13.9108 -13.8946 -13.8946 -13.8281 -13.8281 -7.9226 -7.9224 -6.8526 -6.8524 -6.6681 -6.6676 -6.6314 -6.6311 -4.5614 -4.5606 -3.4794 -3.4709 -3.3499 -3.3446 -3.0726 -3.0635 -2.8223 -2.8124 -2.6916 -2.6855 -2.5667 -2.5608 -2.4614 -2.4566 -2.2873 -2.2816 -1.8548 -1.8420 -1.7042 -1.6909 -1.5833 -1.5746 -1.2263 -1.2148 -1.0350 -1.0308 -0.8576 -0.8480 -0.6981 -0.6924 -0.5983 -0.5912 -0.2197 -0.2183 0.0813 0.0912 0.2262 0.2360 4.7618 4.7646 4.9613 4.9656 5.4285 5.4328 5.9921 5.9937 6.0725 6.0738 6.2131 6.2148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4775-0.0569 ( 10525 PWs) bands (ev): -14.0077 -14.0077 -13.8893 -13.8893 -13.8783 -13.8783 -13.8424 -13.8424 -7.9011 -7.9009 -6.8170 -6.8166 -6.7156 -6.7151 -6.6494 -6.6490 -4.5936 -4.5929 -3.4011 -3.3960 -3.3241 -3.3109 -3.0446 -3.0300 -2.8801 -2.8699 -2.7164 -2.7095 -2.5679 -2.5608 -2.4670 -2.4617 -2.3256 -2.3205 -1.8256 -1.8150 -1.7516 -1.7414 -1.5966 -1.5859 -1.2529 -1.2427 -1.0198 -1.0069 -0.8237 -0.8146 -0.7325 -0.7254 -0.6251 -0.6181 -0.1645 -0.1590 0.1306 0.1436 0.2370 0.2519 4.8282 4.8350 5.0527 5.0644 5.3013 5.3041 5.9864 5.9894 6.0846 6.0856 6.2642 6.2670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1304 0.1137 ( 10530 PWs) bands (ev): -14.0612 -14.0612 -13.8909 -13.8909 -13.8398 -13.8398 -13.8233 -13.8232 -7.8726 -7.8724 -6.7897 -6.7889 -6.7427 -6.7420 -6.6248 -6.6243 -4.7026 -4.7016 -3.2796 -3.2687 -3.2337 -3.2234 -3.1088 -3.1017 -2.9542 -2.9482 -2.7722 -2.7641 -2.7010 -2.6952 -2.6229 -2.6173 -2.4227 -2.4173 -1.8315 -1.8208 -1.7672 -1.7607 -1.4425 -1.4372 -1.2448 -1.2403 -0.9235 -0.9203 -0.7523 -0.7387 -0.6773 -0.6652 -0.6546 -0.6490 -0.0330 -0.0288 0.2616 0.2698 0.2785 0.2860 4.7595 4.7633 4.9107 4.9132 5.1579 5.1631 5.8699 5.8739 6.1102 6.1128 6.3256 6.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1304 0.3981 ( 10539 PWs) bands (ev): -14.0190 -14.0190 -13.9395 -13.9395 -13.8494 -13.8494 -13.8077 -13.8077 -7.9370 -7.9367 -6.8166 -6.8160 -6.6937 -6.6927 -6.5654 -6.5648 -4.6155 -4.6138 -3.4641 -3.4522 -3.3815 -3.3727 -3.0917 -3.0729 -2.9390 -2.9208 -2.8236 -2.8142 -2.7283 -2.7226 -2.4235 -2.4216 -2.2503 -2.2425 -1.8091 -1.7976 -1.6401 -1.6237 -1.4598 -1.4402 -1.2142 -1.1957 -0.9267 -0.9205 -0.8340 -0.8161 -0.6861 -0.6791 -0.5839 -0.5789 -0.1533 -0.1473 -0.0314 -0.0276 0.3168 0.3230 4.4667 4.4686 4.9456 4.9514 5.3879 5.3926 5.9339 5.9377 6.1973 6.1989 6.4144 6.4169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1304-0.4549 ( 10552 PWs) bands (ev): -14.0070 -14.0070 -13.9519 -13.9519 -13.8510 -13.8510 -13.8058 -13.8058 -7.9464 -7.9461 -6.8194 -6.8186 -6.6983 -6.6976 -6.5441 -6.5437 -4.6038 -4.6025 -3.4904 -3.4870 -3.4185 -3.4049 -3.0691 -3.0544 -2.9287 -2.9125 -2.8401 -2.8251 -2.7255 -2.7222 -2.3601 -2.3560 -2.2248 -2.2209 -1.8499 -1.8286 -1.6231 -1.6172 -1.4587 -1.4411 -1.2057 -1.1871 -0.9430 -0.9289 -0.8026 -0.7928 -0.7168 -0.7049 -0.5685 -0.5636 -0.2050 -0.1947 -0.0428 -0.0352 0.3177 0.3235 4.4461 4.4477 4.9878 4.9942 5.3633 5.3689 5.8721 5.8753 6.2107 6.2112 6.4607 6.4646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1304-0.1706 ( 10531 PWs) bands (ev): -14.0561 -14.0561 -13.8972 -13.8972 -13.8429 -13.8429 -13.8191 -13.8191 -7.8831 -7.8830 -6.7981 -6.7972 -6.7324 -6.7319 -6.6135 -6.6129 -4.6879 -4.6867 -3.3227 -3.3188 -3.2653 -3.2557 -3.0939 -3.0851 -2.9502 -2.9455 -2.7818 -2.7728 -2.6927 -2.6877 -2.5828 -2.5770 -2.3972 -2.3907 -1.8479 -1.8361 -1.7426 -1.7382 -1.4419 -1.4349 -1.2372 -1.2312 -0.9211 -0.9176 -0.7630 -0.7523 -0.6812 -0.6664 -0.6425 -0.6350 -0.0525 -0.0472 0.2239 0.2290 0.2772 0.2842 4.7157 4.7204 4.9039 4.9100 5.1973 5.2028 5.9390 5.9438 6.0836 6.0868 6.3237 6.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3692 0.2275 ( 10543 PWs) bands (ev): -14.0084 -14.0084 -13.8892 -13.8892 -13.8766 -13.8766 -13.8434 -13.8434 -7.9003 -7.9000 -6.8156 -6.8153 -6.7154 -6.7148 -6.6521 -6.6518 -4.5953 -4.5946 -3.3978 -3.3899 -3.3192 -3.3062 -3.0468 -3.0308 -2.8879 -2.8732 -2.7183 -2.7105 -2.5700 -2.5637 -2.4688 -2.4624 -2.3266 -2.3211 -1.8211 -1.8056 -1.7512 -1.7340 -1.6012 -1.5895 -1.2557 -1.2440 -1.0240 -1.0090 -0.8104 -0.7965 -0.7494 -0.7435 -0.6234 -0.6162 -0.1587 -0.1524 0.1232 0.1367 0.2422 0.2570 4.8454 4.8516 5.0295 5.0394 5.3139 5.3169 5.9688 5.9714 6.0950 6.0961 6.2713 6.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3692 0.5118 ( 10560 PWs) bands (ev): -13.9653 -13.9653 -13.9312 -13.9312 -13.8798 -13.8798 -13.8428 -13.8428 -7.9138 -7.9130 -6.8112 -6.8099 -6.7477 -6.7475 -6.5784 -6.5781 -4.5608 -4.5593 -3.5494 -3.5430 -3.5026 -3.4818 -2.9826 -2.9745 -2.8550 -2.8314 -2.6813 -2.6751 -2.6592 -2.6545 -2.4220 -2.4172 -2.2397 -2.2383 -1.7760 -1.7614 -1.7158 -1.7020 -1.4841 -1.4700 -1.2125 -1.1841 -1.0790 -1.0683 -0.7865 -0.7785 -0.7378 -0.7290 -0.5321 -0.5245 -0.1544 -0.1459 -0.0739 -0.0689 0.2602 0.2729 4.6499 4.6535 4.9352 4.9377 5.4033 5.4120 5.9460 5.9479 6.1855 6.1880 6.3866 6.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3692-0.3412 ( 10546 PWs) bands (ev): -13.9926 -13.9926 -13.9046 -13.9046 -13.8782 -13.8782 -13.8429 -13.8429 -7.9068 -7.9063 -6.8153 -6.8146 -6.7311 -6.7306 -6.6153 -6.6151 -4.5757 -4.5746 -3.4835 -3.4744 -3.4168 -3.4010 -2.9910 -2.9760 -2.8810 -2.8646 -2.7039 -2.6996 -2.6115 -2.6059 -2.4463 -2.4443 -2.2765 -2.2727 -1.8092 -1.7941 -1.7286 -1.7116 -1.5561 -1.5395 -1.2185 -1.1988 -1.0526 -1.0377 -0.8081 -0.7946 -0.7464 -0.7392 -0.5711 -0.5635 -0.1841 -0.1768 0.0491 0.0605 0.2587 0.2733 4.7427 4.7482 4.9774 4.9856 5.3497 5.3522 6.0062 6.0078 6.1509 6.1536 6.2520 6.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3692-0.0569 ( 10542 PWs) bands (ev): -14.0214 -14.0214 -13.8759 -13.8759 -13.8750 -13.8750 -13.8447 -13.8446 -7.8938 -7.8938 -6.8108 -6.8107 -6.6989 -6.6983 -6.6935 -6.6929 -4.6208 -4.6206 -3.2468 -3.2434 -3.1710 -3.1641 -3.1346 -3.1258 -2.9797 -2.9772 -2.6831 -2.6817 -2.5218 -2.5137 -2.5090 -2.5002 -2.3978 -2.3945 -1.7978 -1.7926 -1.7721 -1.7664 -1.6382 -1.6363 -1.3198 -1.3175 -0.9826 -0.9775 -0.7722 -0.7639 -0.7531 -0.7491 -0.7148 -0.7097 -0.0941 -0.0923 0.1846 0.1940 0.1995 0.2090 5.0285 5.0322 5.1328 5.1404 5.1845 5.1898 5.8533 5.8546 6.0946 6.0951 6.3076 6.3081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6079 0.3412 ( 10549 PWs) bands (ev): -13.9699 -13.9699 -13.9244 -13.9244 -13.8993 -13.8993 -13.8244 -13.8243 -7.9313 -7.9309 -6.8608 -6.8604 -6.6757 -6.6752 -6.6020 -6.6017 -4.5542 -4.5532 -3.4920 -3.4808 -3.3920 -3.3806 -3.0372 -3.0226 -2.8221 -2.8079 -2.7296 -2.7248 -2.5807 -2.5716 -2.4396 -2.4322 -2.2617 -2.2558 -1.8362 -1.8217 -1.6931 -1.6763 -1.5600 -1.5467 -1.2375 -1.2199 -1.0579 -1.0502 -0.8396 -0.8270 -0.7284 -0.7217 -0.5753 -0.5674 -0.2047 -0.2016 0.0010 0.0112 0.2301 0.2404 4.7462 4.7510 4.9884 4.9958 5.4165 5.4209 5.9833 5.9843 6.0813 6.0833 6.3260 6.3280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6079 0.6255 ( 10552 PWs) bands (ev): -13.9737 -13.9737 -13.9226 -13.9226 -13.8819 -13.8819 -13.8407 -13.8407 -7.9136 -7.9129 -6.8165 -6.8153 -6.7408 -6.7406 -6.5852 -6.5849 -4.5628 -4.5615 -3.5317 -3.5254 -3.4832 -3.4637 -2.9765 -2.9676 -2.8664 -2.8447 -2.6929 -2.6893 -2.6320 -2.6286 -2.4287 -2.4242 -2.2480 -2.2465 -1.7951 -1.7791 -1.7152 -1.7033 -1.5082 -1.4922 -1.2109 -1.1851 -1.0699 -1.0561 -0.8007 -0.7901 -0.7366 -0.7290 -0.5405 -0.5327 -0.1809 -0.1727 -0.0282 -0.0191 0.2580 0.2714 4.6782 4.6826 4.9506 4.9558 5.3839 5.3905 5.9610 5.9627 6.1751 6.1770 6.3171 6.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6079-0.2275 ( 10550 PWs) bands (ev): -13.9666 -13.9666 -13.9239 -13.9239 -13.9126 -13.9126 -13.8140 -13.8140 -7.9481 -7.9479 -6.8857 -6.8853 -6.6486 -6.6484 -6.5982 -6.5980 -4.5518 -4.5511 -3.4297 -3.4232 -3.3224 -3.3110 -3.0560 -3.0492 -2.8426 -2.8328 -2.7096 -2.7029 -2.5849 -2.5785 -2.3939 -2.3876 -2.2924 -2.2887 -1.8475 -1.8260 -1.7030 -1.6834 -1.6090 -1.5913 -1.2767 -1.2656 -1.0502 -1.0280 -0.8504 -0.8406 -0.7497 -0.7397 -0.6011 -0.5940 -0.2174 -0.2116 0.0421 0.0505 0.1633 0.1713 4.9113 4.9146 4.9944 4.9994 5.4348 5.4368 5.8861 5.8870 6.0031 6.0043 6.3557 6.3567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6079 0.0569 ( 10539 PWs) bands (ev): -13.9625 -13.9625 -13.9259 -13.9259 -13.9220 -13.9220 -13.8057 -13.8056 -7.9654 -7.9654 -6.9080 -6.9078 -6.6161 -6.6160 -6.6013 -6.6012 -4.5537 -4.5533 -3.3537 -3.3487 -3.2047 -3.1961 -3.0921 -3.0890 -2.8789 -2.8732 -2.7475 -2.7436 -2.5651 -2.5607 -2.3614 -2.3574 -2.3243 -2.3206 -1.8034 -1.7860 -1.6938 -1.6749 -1.6537 -1.6366 -1.3458 -1.3390 -1.0556 -1.0404 -0.8276 -0.8201 -0.7918 -0.7830 -0.6317 -0.6267 -0.1769 -0.1725 0.0360 0.0418 0.0851 0.0903 5.0474 5.0525 5.1090 5.1148 5.3374 5.3401 5.8993 5.9000 5.9565 5.9578 6.5191 6.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3471-0.1137 ( 10539 PWs) bands (ev): -14.0304 -14.0304 -13.9272 -13.9272 -13.8482 -13.8482 -13.8098 -13.8098 -7.9246 -7.9243 -6.8139 -6.8133 -6.6993 -6.6984 -6.5788 -6.5781 -4.6317 -4.6300 -3.4364 -3.4236 -3.3501 -3.3430 -3.1089 -3.0933 -2.9339 -2.9162 -2.8009 -2.7919 -2.7272 -2.7198 -2.4627 -2.4588 -2.2882 -2.2800 -1.8154 -1.8038 -1.6680 -1.6541 -1.4548 -1.4374 -1.2173 -1.2009 -0.9208 -0.9173 -0.8257 -0.8024 -0.6819 -0.6742 -0.5961 -0.5908 -0.1219 -0.1147 0.0147 0.0200 0.3115 0.3183 4.5189 4.5212 4.9293 4.9355 5.3499 5.3554 5.9792 5.9834 6.1735 6.1753 6.3542 6.3565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3471 0.1706 ( 10538 PWs) bands (ev): -14.0268 -14.0268 -13.9284 -13.9284 -13.8576 -13.8576 -13.8026 -13.8025 -7.9366 -7.9363 -6.8360 -6.8352 -6.6823 -6.6817 -6.5622 -6.5616 -4.6221 -4.6204 -3.4400 -3.4371 -3.3734 -3.3630 -3.0951 -3.0833 -2.9147 -2.9083 -2.7905 -2.7801 -2.6876 -2.6825 -2.4216 -2.4174 -2.2918 -2.2856 -1.8925 -1.8707 -1.6580 -1.6528 -1.4636 -1.4491 -1.2258 -1.2135 -0.9268 -0.9143 -0.7977 -0.7929 -0.6999 -0.6862 -0.5934 -0.5883 -0.1480 -0.1377 0.0449 0.0519 0.2564 0.2632 4.5929 4.5965 4.9165 4.9242 5.3382 5.3444 5.9525 5.9563 6.1621 6.1649 6.3755 6.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3471-0.6824 ( 10553 PWs) bands (ev): -13.9909 -13.9908 -13.9542 -13.9542 -13.8882 -13.8882 -13.7803 -13.7803 -8.0096 -8.0094 -6.9018 -6.9014 -6.5734 -6.5727 -6.5440 -6.5429 -4.5664 -4.5647 -3.4367 -3.4260 -3.2524 -3.2503 -3.1562 -3.1439 -2.9383 -2.9291 -2.7479 -2.7388 -2.5856 -2.5811 -2.4001 -2.3832 -2.2508 -2.2449 -1.9002 -1.8802 -1.6075 -1.5879 -1.5514 -1.5329 -1.3239 -1.3128 -0.9770 -0.9542 -0.8350 -0.8320 -0.7293 -0.7127 -0.5869 -0.5833 -0.1585 -0.1548 -0.0719 -0.0637 0.0836 0.0880 4.7524 4.7559 4.9600 4.9673 5.4048 5.4116 5.9864 5.9872 6.0623 6.0638 6.5739 6.5755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3471-0.3981 ( 10559 PWs) bands (ev): -13.9998 -13.9998 -13.9463 -13.9463 -13.8849 -13.8849 -13.7828 -13.7828 -7.9984 -7.9983 -6.8946 -6.8941 -6.5929 -6.5924 -6.5406 -6.5400 -4.5744 -4.5724 -3.4320 -3.4209 -3.3115 -3.2990 -3.1383 -3.1283 -2.9146 -2.9112 -2.7464 -2.7385 -2.5903 -2.5842 -2.3918 -2.3784 -2.2733 -2.2692 -1.9185 -1.8915 -1.6259 -1.6161 -1.5355 -1.5160 -1.3013 -1.2898 -0.9665 -0.9475 -0.8199 -0.8139 -0.7249 -0.7090 -0.5884 -0.5860 -0.1722 -0.1629 -0.0006 0.0062 0.0709 0.0748 4.7932 4.7976 4.8828 4.8878 5.4064 5.4115 5.9590 5.9617 6.0923 6.0952 6.5364 6.5390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1084 0.0000 ( 10537 PWs) bands (ev): -14.0699 -14.0699 -13.9141 -13.9141 -13.8190 -13.8190 -13.8108 -13.8108 -7.8873 -7.8871 -6.7929 -6.7929 -6.7601 -6.7597 -6.5414 -6.5409 -4.7325 -4.7310 -3.3271 -3.3194 -3.2367 -3.2280 -3.1029 -3.0862 -3.0243 -3.0018 -2.8817 -2.8794 -2.7328 -2.7221 -2.5610 -2.5584 -2.4633 -2.4523 -1.8366 -1.8250 -1.7219 -1.7191 -1.3312 -1.3184 -1.2184 -1.2062 -0.9228 -0.9216 -0.7079 -0.6839 -0.6598 -0.6463 -0.6159 -0.6058 -0.0045 0.0023 0.1217 0.1266 0.3768 0.3804 4.5068 4.5088 5.0390 5.0447 5.0609 5.0656 5.8746 5.8805 6.1075 6.1127 6.3428 6.3437 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1084 0.2843 ( 10535 PWs) bands (ev): -14.0466 -14.0466 -13.9352 -13.9352 -13.8450 -13.8450 -13.7865 -13.7865 -7.9506 -7.9503 -6.8469 -6.8463 -6.6596 -6.6592 -6.5267 -6.5260 -4.6632 -4.6606 -3.3865 -3.3717 -3.3021 -3.2872 -3.2268 -3.2106 -2.9419 -2.9252 -2.7984 -2.7852 -2.6779 -2.6736 -2.5067 -2.4917 -2.3745 -2.3659 -1.8456 -1.8305 -1.6581 -1.6490 -1.3999 -1.3828 -1.2561 -1.2451 -0.9029 -0.9010 -0.7682 -0.7323 -0.6473 -0.6309 -0.6098 -0.6044 -0.0513 -0.0468 0.0539 0.0626 0.1832 0.1882 4.5789 4.5820 4.7805 4.7849 5.4092 5.4171 5.9696 5.9716 6.1625 6.1672 6.4197 6.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1084-0.5687 ( 10572 PWs) bands (ev): -13.9936 -13.9936 -13.9873 -13.9873 -13.8556 -13.8556 -13.7763 -13.7763 -8.0081 -8.0080 -6.8679 -6.8674 -6.5970 -6.5962 -6.5115 -6.5113 -4.6001 -4.5982 -3.4408 -3.4321 -3.3738 -3.3619 -3.1640 -3.1446 -2.9838 -2.9800 -2.7840 -2.7709 -2.6681 -2.6644 -2.3807 -2.3732 -2.2024 -2.1990 -1.8856 -1.8607 -1.6070 -1.5885 -1.4781 -1.4655 -1.2498 -1.2384 -0.9310 -0.9137 -0.8008 -0.7975 -0.6933 -0.6725 -0.5811 -0.5780 -0.2302 -0.2270 -0.0679 -0.0610 0.2140 0.2167 4.4255 4.4258 4.9890 4.9969 5.4307 5.4389 5.8588 5.8620 6.2155 6.2167 6.6526 6.6549 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2608 0.2275 ( 10524 PWs) bands (ev): -13.9970 -13.9970 -13.8982 -13.8982 -13.8888 -13.8888 -13.8337 -13.8337 -7.9119 -7.9119 -6.8388 -6.8384 -6.6803 -6.6801 -6.6484 -6.6479 -4.5748 -4.5741 -3.4483 -3.4441 -3.3262 -3.3217 -3.0788 -3.0763 -2.8262 -2.8195 -2.6870 -2.6802 -2.5668 -2.5617 -2.4639 -2.4597 -2.3140 -2.3087 -1.8587 -1.8466 -1.7260 -1.7156 -1.5944 -1.5885 -1.2301 -1.2246 -1.0184 -1.0117 -0.8563 -0.8527 -0.6862 -0.6803 -0.6212 -0.6168 -0.2081 -0.2055 0.1436 0.1462 0.2243 0.2256 4.7898 4.7936 4.9706 4.9753 5.4048 5.4087 5.9778 5.9796 6.0767 6.0780 6.1862 6.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2608 0.5118 ( 10536 PWs) bands (ev): -13.9640 -13.9639 -13.9298 -13.9298 -13.9008 -13.9008 -13.8234 -13.8233 -7.9338 -7.9333 -6.8625 -6.8620 -6.6802 -6.6798 -6.5916 -6.5912 -4.5528 -4.5518 -3.4918 -3.4803 -3.4095 -3.3961 -3.0205 -3.0055 -2.8308 -2.8137 -2.7323 -2.7284 -2.5913 -2.5821 -2.4275 -2.4210 -2.2556 -2.2498 -1.8286 -1.8125 -1.6936 -1.6760 -1.5492 -1.5353 -1.2449 -1.2260 -1.0653 -1.0534 -0.8259 -0.8125 -0.7461 -0.7386 -0.5675 -0.5593 -0.1943 -0.1881 -0.0302 -0.0188 0.2303 0.2403 4.7516 4.7567 4.9932 5.0007 5.4148 5.4192 5.9596 5.9605 6.0859 6.0877 6.3545 6.3565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2608-0.3412 ( 10530 PWs) bands (ev): -13.9845 -13.9844 -13.9091 -13.9090 -13.8965 -13.8965 -13.8279 -13.8279 -7.9226 -7.9223 -6.8509 -6.8502 -6.6870 -6.6867 -6.6140 -6.6137 -4.5617 -4.5609 -3.4730 -3.4691 -3.3754 -3.3641 -3.0484 -3.0406 -2.8350 -2.8274 -2.6696 -2.6638 -2.5801 -2.5750 -2.4436 -2.4378 -2.2924 -2.2891 -1.8686 -1.8502 -1.7166 -1.7047 -1.5812 -1.5687 -1.2225 -1.2141 -1.0295 -1.0157 -0.8638 -0.8559 -0.6977 -0.6910 -0.5934 -0.5874 -0.2274 -0.2232 0.0952 0.1044 0.2157 0.2267 4.7827 4.7879 4.9582 4.9659 5.4225 5.4249 5.9421 5.9433 6.0616 6.0626 6.2289 6.2308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2608-0.0569 ( 10525 PWs) bands (ev): -14.0076 -14.0076 -13.8901 -13.8901 -13.8773 -13.8773 -13.8426 -13.8426 -7.9012 -7.9009 -6.8188 -6.8185 -6.7073 -6.7066 -6.6561 -6.6558 -4.5937 -4.5930 -3.4028 -3.3935 -3.3133 -3.3025 -3.0595 -3.0453 -2.8790 -2.8623 -2.7150 -2.7065 -2.5704 -2.5656 -2.4702 -2.4633 -2.3270 -2.3211 -1.8243 -1.8070 -1.7430 -1.7226 -1.6068 -1.5957 -1.2539 -1.2418 -1.0264 -1.0104 -0.8131 -0.7965 -0.7480 -0.7384 -0.6234 -0.6161 -0.1627 -0.1565 0.1235 0.1370 0.2430 0.2570 4.8542 4.8586 4.9922 4.9987 5.3446 5.3485 5.9583 5.9606 6.0995 6.1007 6.2533 6.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4996 0.3412 ( 10549 PWs) bands (ev): -13.9702 -13.9702 -13.9228 -13.9228 -13.9007 -13.9007 -13.8242 -13.8242 -7.9312 -7.9308 -6.8592 -6.8584 -6.6888 -6.6885 -6.5901 -6.5899 -4.5548 -4.5538 -3.4822 -3.4744 -3.4164 -3.4015 -3.0087 -2.9989 -2.8612 -2.8462 -2.6829 -2.6762 -2.5958 -2.5882 -2.4259 -2.4203 -2.2684 -2.2646 -1.8446 -1.8226 -1.7074 -1.6900 -1.5622 -1.5449 -1.2376 -1.2200 -1.0530 -1.0320 -0.8397 -0.8272 -0.7345 -0.7269 -0.5696 -0.5614 -0.2161 -0.2088 0.0135 0.0245 0.2235 0.2346 4.7881 4.7942 4.9577 4.9664 5.4282 5.4314 5.9127 5.9134 6.0675 6.0682 6.2941 6.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4996 0.6255 ( 10552 PWs) bands (ev): -13.9736 -13.9736 -13.9231 -13.9231 -13.8813 -13.8813 -13.8410 -13.8409 -7.9136 -7.9129 -6.8193 -6.8184 -6.7342 -6.7337 -6.5892 -6.5890 -4.5627 -4.5613 -3.5339 -3.5244 -3.4767 -3.4587 -2.9794 -2.9692 -2.8740 -2.8539 -2.6855 -2.6794 -2.6367 -2.6319 -2.4358 -2.4325 -2.2465 -2.2433 -1.7883 -1.7719 -1.7149 -1.6965 -1.5060 -1.4904 -1.2145 -1.1874 -1.0739 -1.0612 -0.7955 -0.7851 -0.7398 -0.7314 -0.5432 -0.5353 -0.1729 -0.1666 -0.0361 -0.0279 0.2612 0.2742 4.6733 4.6772 4.9408 4.9456 5.3952 5.4018 5.9710 5.9724 6.1866 6.1881 6.3279 6.3304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4996-0.2275 ( 10550 PWs) bands (ev): -13.9664 -13.9663 -13.9252 -13.9252 -13.9114 -13.9114 -13.8140 -13.8140 -7.9481 -7.9480 -6.8861 -6.8859 -6.6377 -6.6375 -6.6090 -6.6086 -4.5514 -4.5508 -3.4369 -3.4290 -3.3001 -3.2934 -3.0818 -3.0710 -2.7876 -2.7804 -2.7604 -2.7557 -2.5839 -2.5763 -2.3977 -2.3885 -2.2871 -2.2808 -1.8482 -1.8332 -1.6879 -1.6755 -1.6050 -1.5991 -1.2747 -1.2641 -1.0529 -1.0353 -0.8564 -0.8456 -0.7411 -0.7310 -0.6042 -0.5983 -0.2121 -0.2092 0.0349 0.0423 0.1683 0.1756 4.8513 4.8568 5.0618 5.0692 5.4037 5.4076 5.9595 5.9600 5.9827 5.9848 6.3942 6.3956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4996 0.0569 ( 10539 PWs) bands (ev): -13.9625 -13.9625 -13.9263 -13.9263 -13.9216 -13.9216 -13.8057 -13.8057 -7.9654 -7.9654 -6.9080 -6.9079 -6.6131 -6.6127 -6.6047 -6.6042 -4.5536 -4.5533 -3.3550 -3.3502 -3.1948 -3.1896 -3.1043 -3.0966 -2.8715 -2.8667 -2.7507 -2.7485 -2.5662 -2.5617 -2.3632 -2.3544 -2.3254 -2.3182 -1.8048 -1.7892 -1.6848 -1.6781 -1.6473 -1.6439 -1.3457 -1.3386 -1.0558 -1.0408 -0.8319 -0.8234 -0.7883 -0.7783 -0.6321 -0.6274 -0.1759 -0.1724 0.0346 0.0392 0.0866 0.0918 5.0217 5.0276 5.1446 5.1525 5.3228 5.3265 5.9090 5.9095 5.9529 5.9542 6.5420 6.5439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7383 0.4549 ( 10541 PWs) bands (ev): -13.9852 -13.9852 -13.9744 -13.9744 -13.8515 -13.8515 -13.8048 -13.8048 -7.9548 -7.9544 -6.8203 -6.8197 -6.6909 -6.6901 -6.5397 -6.5395 -4.5930 -4.5919 -3.5010 -3.4950 -3.4319 -3.4187 -3.0757 -3.0586 -2.9262 -2.9117 -2.8471 -2.8317 -2.7353 -2.7341 -2.3547 -2.3498 -2.1942 -2.1914 -1.8160 -1.7982 -1.6046 -1.5927 -1.4587 -1.4489 -1.2091 -1.1922 -0.9540 -0.9419 -0.8162 -0.8091 -0.7074 -0.6967 -0.5656 -0.5602 -0.2231 -0.2180 -0.0732 -0.0669 0.3224 0.3273 4.4037 4.4047 4.9772 4.9820 5.4377 5.4426 5.8228 5.8235 6.2153 6.2167 6.5156 6.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7383 0.7393 ( 10541 PWs) bands (ev): -13.9835 -13.9835 -13.9733 -13.9733 -13.8615 -13.8615 -13.7971 -13.7970 -7.9680 -7.9676 -6.8460 -6.8453 -6.6593 -6.6586 -6.5373 -6.5370 -4.5856 -4.5842 -3.4849 -3.4764 -3.4106 -3.4008 -3.0959 -3.0772 -2.9306 -2.9177 -2.8107 -2.7962 -2.6956 -2.6941 -2.3747 -2.3688 -2.1985 -2.1950 -1.8410 -1.8201 -1.6049 -1.5901 -1.4737 -1.4623 -1.2342 -1.2183 -0.9588 -0.9420 -0.8203 -0.8119 -0.7175 -0.7041 -0.5682 -0.5627 -0.2135 -0.2066 -0.0831 -0.0744 0.2776 0.2819 4.4671 4.4684 4.9845 4.9911 5.4391 5.4451 5.8556 5.8566 6.1863 6.1873 6.4968 6.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7383-0.1137 ( 10569 PWs) bands (ev): -13.9687 -13.9687 -13.9664 -13.9664 -13.9062 -13.9062 -13.7709 -13.7709 -8.0460 -8.0459 -6.9332 -6.9330 -6.5362 -6.5357 -6.5242 -6.5237 -4.5498 -4.5489 -3.3912 -3.3859 -3.1578 -3.1540 -3.0950 -3.0821 -2.9670 -2.9616 -2.8286 -2.8197 -2.5191 -2.5162 -2.3114 -2.3020 -2.2664 -2.2620 -1.9399 -1.9223 -1.6106 -1.5921 -1.5749 -1.5624 -1.4228 -1.4133 -1.0183 -1.0059 -0.8022 -0.7979 -0.7848 -0.7751 -0.5888 -0.5874 -0.1460 -0.1351 -0.1060 -0.0954 -0.0301 -0.0271 4.9659 4.9696 5.0290 5.0360 5.2705 5.2747 5.9514 5.9524 6.0808 6.0822 6.6748 6.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7383 0.1706 ( 10573 PWs) bands (ev): -13.9719 -13.9718 -13.9675 -13.9675 -13.8994 -13.8994 -13.7740 -13.7740 -8.0342 -8.0340 -6.9226 -6.9224 -6.5522 -6.5517 -6.5261 -6.5256 -4.5543 -4.5530 -3.4081 -3.4007 -3.2179 -3.2141 -3.1059 -3.0899 -2.9593 -2.9522 -2.7863 -2.7755 -2.5507 -2.5462 -2.3406 -2.3290 -2.2502 -2.2455 -1.9323 -1.9106 -1.6158 -1.5958 -1.5585 -1.5450 -1.3835 -1.3733 -1.0065 -0.9894 -0.8087 -0.8023 -0.7732 -0.7601 -0.5858 -0.5836 -0.1575 -0.1439 -0.1123 -0.0976 0.0244 0.0267 4.8716 4.8747 5.0131 5.0207 5.3316 5.3366 5.9618 5.9637 6.0636 6.0660 6.6391 6.6403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2167 0.0000 ( 10540 PWs) bands (ev): -14.0239 -14.0239 -13.9650 -13.9650 -13.8217 -13.8217 -13.8037 -13.8037 -7.9498 -7.9497 -6.7915 -6.7915 -6.7043 -6.7040 -6.5259 -6.5255 -4.6432 -4.6421 -3.4752 -3.4715 -3.3787 -3.3744 -3.1012 -3.0995 -2.9877 -2.9829 -2.9461 -2.9441 -2.7581 -2.7523 -2.3420 -2.3393 -2.2340 -2.2266 -1.8159 -1.8058 -1.6186 -1.6141 -1.4174 -1.4015 -1.1605 -1.1475 -0.8753 -0.8699 -0.8124 -0.7968 -0.6578 -0.6511 -0.5853 -0.5831 -0.2209 -0.2133 -0.0370 -0.0334 0.4072 0.4092 4.2240 4.2248 5.0083 5.0104 5.3636 5.3660 5.7567 5.7616 6.3079 6.3087 6.5792 6.5835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2167 0.2843 ( 10569 PWs) bands (ev): -14.0107 -14.0107 -13.9665 -13.9665 -13.8632 -13.8632 -13.7718 -13.7718 -8.0177 -8.0175 -6.8850 -6.8846 -6.5824 -6.5818 -6.5043 -6.5039 -4.5993 -4.5970 -3.4108 -3.4060 -3.3632 -3.3600 -3.1650 -3.1499 -2.9460 -2.9412 -2.7801 -2.7685 -2.6198 -2.6099 -2.3700 -2.3624 -2.2589 -2.2544 -1.9360 -1.9056 -1.6180 -1.6046 -1.4819 -1.4592 -1.2965 -1.2803 -0.9428 -0.9302 -0.7576 -0.7485 -0.7202 -0.7007 -0.5844 -0.5812 -0.1828 -0.1714 -0.0563 -0.0451 0.1211 0.1246 4.5831 4.5851 4.9248 4.9314 5.3830 5.3884 5.9726 5.9767 6.1860 6.1873 6.6081 6.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2167-0.5687 ( 10546 PWs) bands (ev): -13.9829 -13.9829 -13.9816 -13.9816 -13.8878 -13.8878 -13.7578 -13.7578 -8.0798 -8.0797 -6.9311 -6.9309 -6.5039 -6.5036 -6.4932 -6.4930 -4.5629 -4.5617 -3.4016 -3.3973 -3.1666 -3.1586 -3.0971 -3.0848 -3.0192 -3.0096 -2.8086 -2.7988 -2.4856 -2.4823 -2.3188 -2.3055 -2.2523 -2.2493 -1.9971 -1.9777 -1.6076 -1.5874 -1.5499 -1.5382 -1.4569 -1.4432 -0.9983 -0.9881 -0.7751 -0.7745 -0.7597 -0.7470 -0.5786 -0.5770 -0.1588 -0.1548 -0.1115 -0.0978 -0.0722 -0.0624 4.8870 4.8879 4.9747 4.9803 5.2367 5.2411 6.0359 6.0364 6.1195 6.1210 6.6556 6.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0221 0.1137 ( 10539 PWs) bands (ev): -14.0305 -14.0305 -13.9267 -13.9267 -13.8490 -13.8490 -13.8093 -13.8093 -7.9244 -7.9241 -6.8146 -6.8137 -6.7097 -6.7092 -6.5666 -6.5660 -4.6324 -4.6308 -3.4479 -3.4450 -3.3697 -3.3579 -3.0640 -3.0531 -2.9356 -2.9267 -2.8264 -2.8144 -2.7065 -2.7008 -2.4225 -2.4194 -2.2883 -2.2811 -1.8765 -1.8572 -1.6639 -1.6606 -1.4482 -1.4340 -1.2115 -1.1971 -0.9235 -0.9119 -0.7924 -0.7851 -0.7062 -0.6936 -0.5908 -0.5849 -0.1419 -0.1311 0.0382 0.0444 0.3055 0.3127 4.5409 4.5438 4.9665 4.9748 5.2845 5.2905 5.9590 5.9628 6.1695 6.1716 6.3563 6.3581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0221 0.3981 ( 10559 PWs) bands (ev): -13.9997 -13.9997 -13.9466 -13.9466 -13.8847 -13.8847 -13.7829 -13.7828 -7.9985 -7.9984 -6.8941 -6.8937 -6.5844 -6.5838 -6.5501 -6.5490 -4.5740 -4.5721 -3.4390 -3.4276 -3.2720 -3.2634 -3.1635 -3.1572 -2.9238 -2.9155 -2.7418 -2.7346 -2.5895 -2.5860 -2.4149 -2.3980 -2.2680 -2.2624 -1.8986 -1.8769 -1.6156 -1.6034 -1.5425 -1.5230 -1.3049 -1.2937 -0.9634 -0.9425 -0.8351 -0.8320 -0.7142 -0.6979 -0.5907 -0.5875 -0.1603 -0.1553 -0.0195 -0.0118 0.0788 0.0849 4.7584 4.7622 4.9056 4.9113 5.4167 5.4232 5.9877 5.9899 6.0771 6.0796 6.5390 6.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0221-0.4549 ( 10553 PWs) bands (ev): -13.9911 -13.9911 -13.9538 -13.9538 -13.8885 -13.8885 -13.7802 -13.7802 -8.0095 -8.0093 -6.9023 -6.9019 -6.5847 -6.5843 -6.5313 -6.5308 -4.5669 -4.5651 -3.4262 -3.4163 -3.3085 -3.2982 -3.1191 -3.1067 -2.9260 -2.9240 -2.7542 -2.7443 -2.5833 -2.5769 -2.3721 -2.3607 -2.2569 -2.2533 -1.9265 -1.8981 -1.6239 -1.6109 -1.5397 -1.5188 -1.3199 -1.3070 -0.9803 -0.9615 -0.8091 -0.8028 -0.7480 -0.7327 -0.5840 -0.5817 -0.1795 -0.1682 -0.0501 -0.0405 0.0783 0.0815 4.7863 4.7900 4.9430 4.9496 5.3899 5.3944 5.9488 5.9510 6.0838 6.0865 6.5700 6.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0221-0.1706 ( 10538 PWs) bands (ev): -14.0266 -14.0266 -13.9290 -13.9290 -13.8568 -13.8568 -13.8029 -13.8029 -7.9369 -7.9366 -6.8347 -6.8341 -6.6694 -6.6687 -6.5775 -6.5767 -4.6213 -4.6194 -3.4385 -3.4249 -3.3315 -3.3291 -3.1418 -3.1291 -2.9188 -2.9032 -2.7768 -2.7685 -2.6938 -2.6891 -2.4735 -2.4679 -2.2892 -2.2815 -1.8275 -1.8146 -1.6552 -1.6419 -1.4717 -1.4538 -1.2343 -1.2195 -0.9212 -0.9165 -0.8352 -0.8136 -0.6740 -0.6642 -0.6005 -0.5958 -0.1251 -0.1199 0.0165 0.0238 0.2647 0.2711 4.5618 4.5644 4.8971 4.9031 5.3911 5.3979 5.9954 5.9980 6.1540 6.1558 6.3709 6.3731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2388 0.1137 ( 10530 PWs) bands (ev): -14.0612 -14.0612 -13.8909 -13.8909 -13.8398 -13.8398 -13.8233 -13.8232 -7.8726 -7.8724 -6.7897 -6.7889 -6.7427 -6.7420 -6.6248 -6.6243 -4.7026 -4.7016 -3.2796 -3.2687 -3.2337 -3.2234 -3.1088 -3.1017 -2.9541 -2.9482 -2.7722 -2.7641 -2.7010 -2.6952 -2.6229 -2.6173 -2.4227 -2.4173 -1.8315 -1.8208 -1.7672 -1.7607 -1.4425 -1.4372 -1.2448 -1.2403 -0.9235 -0.9203 -0.7523 -0.7387 -0.6773 -0.6652 -0.6546 -0.6490 -0.0331 -0.0288 0.2616 0.2698 0.2785 0.2860 4.7595 4.7633 4.9107 4.9132 5.1579 5.1631 5.8699 5.8739 6.1102 6.1128 6.3256 6.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2388 0.3981 ( 10539 PWs) bands (ev): -14.0190 -14.0190 -13.9395 -13.9395 -13.8494 -13.8494 -13.8077 -13.8077 -7.9370 -7.9367 -6.8166 -6.8160 -6.6936 -6.6927 -6.5654 -6.5648 -4.6155 -4.6138 -3.4641 -3.4522 -3.3815 -3.3727 -3.0917 -3.0729 -2.9390 -2.9208 -2.8236 -2.8142 -2.7282 -2.7226 -2.4235 -2.4216 -2.2503 -2.2425 -1.8091 -1.7976 -1.6401 -1.6237 -1.4598 -1.4402 -1.2142 -1.1957 -0.9267 -0.9205 -0.8340 -0.8161 -0.6861 -0.6791 -0.5839 -0.5789 -0.1533 -0.1473 -0.0314 -0.0276 0.3168 0.3230 4.4667 4.4686 4.9456 4.9514 5.3879 5.3926 5.9339 5.9377 6.1973 6.1989 6.4143 6.4169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2388-0.4549 ( 10552 PWs) bands (ev): -14.0070 -14.0070 -13.9519 -13.9519 -13.8510 -13.8510 -13.8058 -13.8058 -7.9464 -7.9461 -6.8194 -6.8186 -6.6983 -6.6976 -6.5441 -6.5437 -4.6038 -4.6025 -3.4904 -3.4870 -3.4185 -3.4049 -3.0691 -3.0544 -2.9287 -2.9125 -2.8401 -2.8251 -2.7255 -2.7222 -2.3601 -2.3560 -2.2248 -2.2209 -1.8499 -1.8286 -1.6231 -1.6172 -1.4587 -1.4411 -1.2057 -1.1871 -0.9430 -0.9289 -0.8026 -0.7928 -0.7168 -0.7049 -0.5685 -0.5636 -0.2050 -0.1947 -0.0428 -0.0352 0.3177 0.3235 4.4461 4.4477 4.9878 4.9942 5.3633 5.3689 5.8721 5.8753 6.2107 6.2112 6.4607 6.4646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2388-0.1706 ( 10531 PWs) bands (ev): -14.0561 -14.0561 -13.8972 -13.8972 -13.8429 -13.8428 -13.8191 -13.8191 -7.8831 -7.8830 -6.7981 -6.7972 -6.7324 -6.7319 -6.6135 -6.6129 -4.6879 -4.6867 -3.3227 -3.3188 -3.2653 -3.2557 -3.0939 -3.0851 -2.9502 -2.9455 -2.7818 -2.7728 -2.6927 -2.6877 -2.5828 -2.5770 -2.3972 -2.3907 -1.8479 -1.8361 -1.7426 -1.7382 -1.4419 -1.4349 -1.2372 -1.2312 -0.9211 -0.9176 -0.7630 -0.7523 -0.6812 -0.6664 -0.6425 -0.6350 -0.0526 -0.0472 0.2239 0.2290 0.2772 0.2842 4.7157 4.7204 4.9039 4.9100 5.1973 5.2027 5.9390 5.9438 6.0836 6.0868 6.3237 6.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4775 0.2275 ( 10524 PWs) bands (ev): -13.9970 -13.9970 -13.8982 -13.8982 -13.8888 -13.8888 -13.8337 -13.8337 -7.9119 -7.9119 -6.8388 -6.8384 -6.6803 -6.6801 -6.6484 -6.6479 -4.5748 -4.5741 -3.4483 -3.4441 -3.3262 -3.3217 -3.0788 -3.0763 -2.8262 -2.8195 -2.6870 -2.6802 -2.5668 -2.5617 -2.4639 -2.4597 -2.3140 -2.3087 -1.8587 -1.8466 -1.7260 -1.7156 -1.5945 -1.5885 -1.2301 -1.2246 -1.0184 -1.0117 -0.8563 -0.8527 -0.6862 -0.6803 -0.6212 -0.6168 -0.2081 -0.2055 0.1436 0.1462 0.2243 0.2256 4.7898 4.7936 4.9706 4.9753 5.4048 5.4087 5.9778 5.9796 6.0767 6.0780 6.1862 6.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4775 0.5118 ( 10536 PWs) bands (ev): -13.9640 -13.9639 -13.9298 -13.9298 -13.9008 -13.9008 -13.8234 -13.8234 -7.9338 -7.9333 -6.8625 -6.8620 -6.6802 -6.6798 -6.5916 -6.5912 -4.5528 -4.5518 -3.4918 -3.4803 -3.4095 -3.3961 -3.0205 -3.0055 -2.8308 -2.8137 -2.7323 -2.7284 -2.5913 -2.5821 -2.4275 -2.4210 -2.2556 -2.2498 -1.8286 -1.8125 -1.6936 -1.6760 -1.5492 -1.5353 -1.2449 -1.2260 -1.0653 -1.0534 -0.8259 -0.8125 -0.7461 -0.7386 -0.5675 -0.5593 -0.1943 -0.1881 -0.0302 -0.0188 0.2303 0.2403 4.7516 4.7567 4.9932 5.0007 5.4148 5.4192 5.9596 5.9605 6.0859 6.0877 6.3545 6.3565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4775-0.3412 ( 10530 PWs) bands (ev): -13.9845 -13.9845 -13.9091 -13.9090 -13.8965 -13.8965 -13.8279 -13.8279 -7.9226 -7.9223 -6.8509 -6.8502 -6.6870 -6.6867 -6.6140 -6.6137 -4.5617 -4.5609 -3.4730 -3.4691 -3.3754 -3.3641 -3.0484 -3.0406 -2.8350 -2.8274 -2.6696 -2.6638 -2.5801 -2.5750 -2.4436 -2.4378 -2.2924 -2.2891 -1.8686 -1.8502 -1.7166 -1.7047 -1.5812 -1.5687 -1.2225 -1.2141 -1.0295 -1.0157 -0.8638 -0.8559 -0.6977 -0.6910 -0.5934 -0.5874 -0.2274 -0.2232 0.0952 0.1044 0.2157 0.2267 4.7827 4.7879 4.9582 4.9659 5.4225 5.4249 5.9421 5.9433 6.0616 6.0626 6.2289 6.2308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4775-0.0569 ( 10525 PWs) bands (ev): -14.0076 -14.0076 -13.8901 -13.8901 -13.8773 -13.8773 -13.8426 -13.8426 -7.9012 -7.9009 -6.8188 -6.8185 -6.7073 -6.7065 -6.6561 -6.6558 -4.5937 -4.5930 -3.4028 -3.3935 -3.3133 -3.3025 -3.0595 -3.0453 -2.8790 -2.8623 -2.7150 -2.7065 -2.5704 -2.5656 -2.4702 -2.4633 -2.3270 -2.3211 -1.8243 -1.8070 -1.7430 -1.7226 -1.6068 -1.5957 -1.2539 -1.2418 -1.0264 -1.0104 -0.8131 -0.7965 -0.7480 -0.7385 -0.6234 -0.6161 -0.1627 -0.1565 0.1235 0.1370 0.2430 0.2570 4.8542 4.8587 4.9922 4.9987 5.3446 5.3484 5.9583 5.9606 6.0995 6.1007 6.2533 6.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1304 0.1137 ( 10530 PWs) bands (ev): -14.0612 -14.0612 -13.8909 -13.8909 -13.8398 -13.8398 -13.8233 -13.8232 -7.8726 -7.8724 -6.7897 -6.7889 -6.7427 -6.7420 -6.6248 -6.6243 -4.7026 -4.7016 -3.2796 -3.2687 -3.2337 -3.2234 -3.1088 -3.1017 -2.9542 -2.9482 -2.7722 -2.7641 -2.7010 -2.6952 -2.6229 -2.6173 -2.4227 -2.4173 -1.8315 -1.8208 -1.7672 -1.7607 -1.4425 -1.4372 -1.2448 -1.2403 -0.9235 -0.9203 -0.7523 -0.7387 -0.6773 -0.6652 -0.6546 -0.6490 -0.0330 -0.0288 0.2616 0.2698 0.2785 0.2860 4.7595 4.7633 4.9107 4.9132 5.1579 5.1631 5.8699 5.8739 6.1102 6.1128 6.3256 6.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1304 0.3981 ( 10539 PWs) bands (ev): -14.0192 -14.0192 -13.9390 -13.9390 -13.8502 -13.8502 -13.8073 -13.8073 -7.9367 -7.9364 -6.8175 -6.8167 -6.7037 -6.7030 -6.5534 -6.5529 -4.6163 -4.6148 -3.4737 -3.4704 -3.3979 -3.3851 -3.0652 -3.0522 -2.9304 -2.9170 -2.8366 -2.8234 -2.7155 -2.7109 -2.3837 -2.3808 -2.2543 -2.2484 -1.8668 -1.8459 -1.6415 -1.6374 -1.4539 -1.4373 -1.2067 -1.1896 -0.9323 -0.9186 -0.7984 -0.7888 -0.7135 -0.7015 -0.5774 -0.5722 -0.1764 -0.1649 -0.0094 -0.0021 0.3126 0.3191 4.4885 4.4907 4.9826 4.9902 5.3199 5.3258 5.9153 5.9190 6.1990 6.2000 6.4082 6.4115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1304-0.4549 ( 10552 PWs) bands (ev): -14.0068 -14.0068 -13.9524 -13.9524 -13.8504 -13.8504 -13.8062 -13.8062 -7.9467 -7.9463 -6.8185 -6.8179 -6.6905 -6.6896 -6.5537 -6.5532 -4.6031 -4.6016 -3.4839 -3.4734 -3.4067 -3.3962 -3.0813 -3.0618 -2.9337 -2.9179 -2.8430 -2.8322 -2.7301 -2.7266 -2.3919 -2.3895 -2.2196 -2.2129 -1.8054 -1.7929 -1.6193 -1.6019 -1.4619 -1.4440 -1.2122 -1.1938 -0.9387 -0.9279 -0.8327 -0.8216 -0.6914 -0.6843 -0.5751 -0.5701 -0.1851 -0.1808 -0.0595 -0.0552 0.3204 0.3258 4.4289 4.4303 4.9581 4.9634 5.4219 5.4260 5.8811 5.8839 6.2084 6.2100 6.4780 6.4798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1304-0.1706 ( 10531 PWs) bands (ev): -14.0561 -14.0561 -13.8973 -13.8973 -13.8426 -13.8426 -13.8193 -13.8193 -7.8832 -7.8830 -6.7984 -6.7976 -6.7297 -6.7290 -6.6161 -6.6155 -4.6878 -4.6866 -3.3180 -3.3044 -3.2554 -3.2475 -3.1268 -3.1248 -2.9288 -2.9197 -2.7731 -2.7621 -2.7078 -2.7025 -2.5879 -2.5812 -2.4001 -2.3944 -1.8300 -1.8169 -1.7528 -1.7437 -1.4437 -1.4365 -1.2371 -1.2304 -0.9231 -0.9191 -0.7705 -0.7523 -0.6727 -0.6626 -0.6431 -0.6396 -0.0501 -0.0448 0.2109 0.2203 0.2847 0.2935 4.7151 4.7181 4.8887 4.8914 5.2175 5.2236 5.9271 5.9318 6.1009 6.1040 6.3210 6.3222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3692 0.2275 ( 10543 PWs) bands (ev): -14.0084 -14.0084 -13.8892 -13.8892 -13.8766 -13.8766 -13.8434 -13.8434 -7.9003 -7.9000 -6.8156 -6.8153 -6.7154 -6.7148 -6.6521 -6.6518 -4.5953 -4.5946 -3.3978 -3.3899 -3.3192 -3.3062 -3.0468 -3.0308 -2.8879 -2.8732 -2.7183 -2.7105 -2.5700 -2.5637 -2.4688 -2.4624 -2.3266 -2.3211 -1.8211 -1.8056 -1.7512 -1.7340 -1.6012 -1.5895 -1.2557 -1.2440 -1.0240 -1.0090 -0.8104 -0.7965 -0.7494 -0.7435 -0.6234 -0.6162 -0.1587 -0.1524 0.1232 0.1367 0.2422 0.2570 4.8454 4.8516 5.0295 5.0394 5.3139 5.3169 5.9688 5.9714 6.0950 6.0961 6.2713 6.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3692 0.5118 ( 10560 PWs) bands (ev): -13.9653 -13.9653 -13.9312 -13.9312 -13.8798 -13.8798 -13.8428 -13.8428 -7.9138 -7.9130 -6.8112 -6.8099 -6.7477 -6.7475 -6.5784 -6.5781 -4.5608 -4.5593 -3.5494 -3.5430 -3.5026 -3.4818 -2.9826 -2.9745 -2.8550 -2.8314 -2.6813 -2.6751 -2.6592 -2.6545 -2.4220 -2.4172 -2.2397 -2.2383 -1.7760 -1.7614 -1.7158 -1.7020 -1.4841 -1.4700 -1.2125 -1.1841 -1.0790 -1.0683 -0.7865 -0.7785 -0.7378 -0.7290 -0.5321 -0.5245 -0.1544 -0.1459 -0.0739 -0.0689 0.2602 0.2729 4.6499 4.6535 4.9352 4.9377 5.4033 5.4120 5.9460 5.9479 6.1856 6.1881 6.3865 6.3898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3692-0.3412 ( 10546 PWs) bands (ev): -13.9926 -13.9926 -13.9046 -13.9046 -13.8782 -13.8782 -13.8429 -13.8429 -7.9068 -7.9063 -6.8153 -6.8146 -6.7311 -6.7306 -6.6153 -6.6151 -4.5757 -4.5746 -3.4835 -3.4744 -3.4168 -3.4010 -2.9910 -2.9760 -2.8810 -2.8646 -2.7039 -2.6996 -2.6115 -2.6059 -2.4463 -2.4443 -2.2765 -2.2727 -1.8092 -1.7941 -1.7286 -1.7116 -1.5561 -1.5395 -1.2185 -1.1988 -1.0526 -1.0377 -0.8081 -0.7946 -0.7464 -0.7392 -0.5711 -0.5635 -0.1841 -0.1768 0.0490 0.0605 0.2587 0.2733 4.7427 4.7482 4.9774 4.9856 5.3497 5.3522 6.0062 6.0078 6.1509 6.1536 6.2520 6.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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5.9095 5.9529 5.9542 6.5420 6.5439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3471-0.1137 ( 10539 PWs) bands (ev): -14.0305 -14.0305 -13.9267 -13.9267 -13.8490 -13.8490 -13.8093 -13.8093 -7.9244 -7.9241 -6.8146 -6.8137 -6.7097 -6.7092 -6.5666 -6.5660 -4.6324 -4.6308 -3.4479 -3.4450 -3.3697 -3.3579 -3.0640 -3.0531 -2.9356 -2.9267 -2.8264 -2.8144 -2.7065 -2.7008 -2.4225 -2.4194 -2.2883 -2.2810 -1.8765 -1.8572 -1.6639 -1.6606 -1.4482 -1.4340 -1.2115 -1.1971 -0.9235 -0.9119 -0.7924 -0.7851 -0.7062 -0.6936 -0.5908 -0.5849 -0.1420 -0.1311 0.0382 0.0444 0.3055 0.3127 4.5409 4.5438 4.9665 4.9748 5.2845 5.2905 5.9590 5.9628 6.1695 6.1716 6.3563 6.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3471 0.1706 ( 10538 PWs) bands (ev): -14.0266 -14.0266 -13.9290 -13.9290 -13.8568 -13.8568 -13.8029 -13.8029 -7.9369 -7.9366 -6.8347 -6.8341 -6.6694 -6.6687 -6.5775 -6.5767 -4.6213 -4.6194 -3.4385 -3.4249 -3.3315 -3.3291 -3.1418 -3.1291 -2.9188 -2.9032 -2.7768 -2.7685 -2.6939 -2.6891 -2.4735 -2.4679 -2.2892 -2.2815 -1.8275 -1.8146 -1.6552 -1.6419 -1.4718 -1.4538 -1.2343 -1.2195 -0.9212 -0.9165 -0.8352 -0.8136 -0.6740 -0.6642 -0.6005 -0.5958 -0.1251 -0.1199 0.0165 0.0238 0.2647 0.2711 4.5618 4.5644 4.8971 4.9031 5.3911 5.3979 5.9954 5.9980 6.1540 6.1558 6.3710 6.3731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3471-0.6824 ( 10553 PWs) bands (ev): -13.9911 -13.9911 -13.9538 -13.9538 -13.8885 -13.8885 -13.7802 -13.7802 -8.0095 -8.0093 -6.9023 -6.9019 -6.5847 -6.5843 -6.5313 -6.5308 -4.5669 -4.5651 -3.4262 -3.4163 -3.3085 -3.2983 -3.1191 -3.1067 -2.9260 -2.9240 -2.7542 -2.7443 -2.5833 -2.5769 -2.3721 -2.3607 -2.2569 -2.2533 -1.9265 -1.8981 -1.6239 -1.6109 -1.5397 -1.5188 -1.3199 -1.3070 -0.9803 -0.9615 -0.8091 -0.8028 -0.7480 -0.7327 -0.5840 -0.5817 -0.1795 -0.1682 -0.0501 -0.0405 0.0783 0.0815 4.7863 4.7900 4.9430 4.9496 5.3899 5.3944 5.9488 5.9510 6.0838 6.0865 6.5705 6.5729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3471-0.3981 ( 10559 PWs) bands (ev): -13.9997 -13.9997 -13.9466 -13.9466 -13.8847 -13.8847 -13.7829 -13.7828 -7.9985 -7.9984 -6.8941 -6.8937 -6.5844 -6.5838 -6.5501 -6.5490 -4.5740 -4.5721 -3.4390 -3.4276 -3.2720 -3.2634 -3.1635 -3.1572 -2.9238 -2.9155 -2.7418 -2.7346 -2.5895 -2.5860 -2.4149 -2.3980 -2.2680 -2.2624 -1.8986 -1.8769 -1.6156 -1.6034 -1.5425 -1.5230 -1.3049 -1.2937 -0.9635 -0.9425 -0.8351 -0.8320 -0.7142 -0.6979 -0.5907 -0.5875 -0.1603 -0.1553 -0.0195 -0.0118 0.0788 0.0849 4.7584 4.7622 4.9056 4.9113 5.4167 5.4232 5.9877 5.9899 6.0771 6.0796 6.5390 6.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1084 0.2843 ( 10535 PWs) bands (ev): -14.0466 -14.0466 -13.9350 -13.9350 -13.8453 -13.8453 -13.7864 -13.7863 -7.9504 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0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2608 0.5118 ( 10536 PWs) bands (ev): -13.9643 -13.9643 -13.9288 -13.9288 -13.9016 -13.9016 -13.8233 -13.8233 -7.9337 -7.9333 -6.8616 -6.8609 -6.6872 -6.6868 -6.5852 -6.5850 -4.5532 -4.5522 -3.4850 -3.4753 -3.4243 -3.4086 -3.0019 -2.9901 -2.8615 -2.8440 -2.6990 -2.6928 -2.6004 -2.5919 -2.4207 -2.4157 -2.2596 -2.2548 -1.8322 -1.8114 -1.7025 -1.6842 -1.5512 -1.5348 -1.2458 -1.2265 -1.0621 -1.0426 -0.8229 -0.8101 -0.7514 -0.7451 -0.5642 -0.5557 -0.2024 -0.1936 -0.0221 -0.0099 0.2269 0.2374 4.7782 4.7838 4.9718 4.9798 5.4245 5.4284 5.9172 5.9179 6.0764 6.0773 6.3224 6.3245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2608-0.3412 ( 10530 PWs) bands (ev): -13.9843 -13.9843 -13.9109 -13.9108 -13.8946 -13.8946 -13.8281 -13.8281 -7.9226 -7.9224 -6.8526 -6.8524 -6.6681 -6.6676 -6.6314 -6.6311 -4.5614 -4.5606 -3.4794 -3.4709 -3.3499 -3.3446 -3.0726 -3.0635 -2.8223 -2.8124 -2.6916 -2.6855 -2.5667 -2.5608 -2.4614 -2.4566 -2.2873 -2.2816 -1.8548 -1.8420 -1.7042 -1.6909 -1.5833 -1.5746 -1.2263 -1.2148 -1.0350 -1.0308 -0.8576 -0.8480 -0.6981 -0.6924 -0.5983 -0.5912 -0.2197 -0.2183 0.0813 0.0912 0.2262 0.2360 4.7618 4.7646 4.9613 4.9656 5.4285 5.4328 5.9921 5.9937 6.0725 6.0738 6.2131 6.2148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2608-0.0569 ( 10525 PWs) bands (ev): -14.0077 -14.0077 -13.8893 -13.8893 -13.8783 -13.8783 -13.8424 -13.8424 -7.9011 -7.9009 -6.8170 -6.8166 -6.7156 -6.7151 -6.6494 -6.6491 -4.5936 -4.5929 -3.4011 -3.3960 -3.3241 -3.3109 -3.0446 -3.0300 -2.8801 -2.8699 -2.7164 -2.7095 -2.5679 -2.5607 -2.4670 -2.4617 -2.3256 -2.3206 -1.8256 -1.8150 -1.7516 -1.7414 -1.5966 -1.5859 -1.2529 -1.2427 -1.0198 -1.0069 -0.8237 -0.8146 -0.7325 -0.7254 -0.6251 -0.6181 -0.1645 -0.1590 0.1306 0.1435 0.2370 0.2519 4.8282 4.8350 5.0527 5.0644 5.3013 5.3041 5.9864 5.9894 6.0846 6.0856 6.2642 6.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.4996-0.2275 ( 10550 PWs) bands (ev): -13.9666 -13.9666 -13.9239 -13.9239 -13.9126 -13.9126 -13.8140 -13.8140 -7.9481 -7.9479 -6.8857 -6.8853 -6.6486 -6.6484 -6.5982 -6.5980 -4.5518 -4.5511 -3.4298 -3.4232 -3.3224 -3.3110 -3.0560 -3.0492 -2.8426 -2.8328 -2.7096 -2.7029 -2.5849 -2.5785 -2.3939 -2.3876 -2.2924 -2.2887 -1.8475 -1.8260 -1.7030 -1.6834 -1.6090 -1.5913 -1.2767 -1.2656 -1.0502 -1.0280 -0.8504 -0.8406 -0.7497 -0.7397 -0.6011 -0.5940 -0.2174 -0.2116 0.0421 0.0505 0.1633 0.1713 4.9113 4.9146 4.9944 4.9994 5.4348 5.4368 5.8861 5.8870 6.0031 6.0043 6.3557 6.3567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.4996 0.0569 ( 10539 PWs) bands (ev): -13.9625 -13.9625 -13.9259 -13.9259 -13.9220 -13.9220 -13.8057 -13.8056 -7.9654 -7.9654 -6.9080 -6.9078 -6.6161 -6.6160 -6.6013 -6.6012 -4.5537 -4.5533 -3.3537 -3.3487 -3.2047 -3.1961 -3.0921 -3.0890 -2.8789 -2.8732 -2.7475 -2.7436 -2.5651 -2.5607 -2.3614 -2.3574 -2.3244 -2.3206 -1.8034 -1.7860 -1.6938 -1.6749 -1.6537 -1.6366 -1.3458 -1.3390 -1.0556 -1.0404 -0.8276 -0.8201 -0.7918 -0.7830 -0.6317 -0.6267 -0.1769 -0.1725 0.0360 0.0418 0.0851 0.0903 5.0474 5.0525 5.1090 5.1148 5.3374 5.3401 5.8993 5.9000 5.9565 5.9578 6.5190 6.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.7383 0.4549 ( 10541 PWs) bands (ev): -13.9852 -13.9852 -13.9744 -13.9744 -13.8515 -13.8515 -13.8048 -13.8048 -7.9548 -7.9544 -6.8203 -6.8197 -6.6909 -6.6901 -6.5397 -6.5395 -4.5930 -4.5919 -3.5010 -3.4950 -3.4319 -3.4187 -3.0757 -3.0585 -2.9262 -2.9117 -2.8471 -2.8317 -2.7353 -2.7341 -2.3547 -2.3498 -2.1942 -2.1914 -1.8160 -1.7982 -1.6046 -1.5927 -1.4587 -1.4489 -1.2091 -1.1922 -0.9540 -0.9419 -0.8162 -0.8091 -0.7074 -0.6967 -0.5656 -0.5602 -0.2231 -0.2180 -0.0732 -0.0669 0.3224 0.3273 4.4037 4.4047 4.9772 4.9820 5.4377 5.4426 5.8228 5.8235 6.2153 6.2167 6.5156 6.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.7383 0.7393 ( 10541 PWs) bands (ev): -13.9835 -13.9835 -13.9733 -13.9733 -13.8615 -13.8615 -13.7971 -13.7970 -7.9680 -7.9676 -6.8460 -6.8453 -6.6593 -6.6586 -6.5373 -6.5370 -4.5856 -4.5842 -3.4849 -3.4764 -3.4106 -3.4009 -3.0959 -3.0772 -2.9306 -2.9177 -2.8107 -2.7962 -2.6956 -2.6941 -2.3747 -2.3688 -2.1985 -2.1950 -1.8410 -1.8201 -1.6049 -1.5901 -1.4737 -1.4623 -1.2342 -1.2183 -0.9588 -0.9420 -0.8203 -0.8119 -0.7175 -0.7041 -0.5682 -0.5627 -0.2135 -0.2066 -0.0831 -0.0744 0.2776 0.2819 4.4671 4.4684 4.9845 4.9911 5.4391 5.4451 5.8556 5.8566 6.1863 6.1873 6.4968 6.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.7383-0.1137 ( 10569 PWs) bands (ev): -13.9687 -13.9687 -13.9664 -13.9664 -13.9062 -13.9062 -13.7709 -13.7709 -8.0460 -8.0459 -6.9332 -6.9330 -6.5362 -6.5357 -6.5242 -6.5237 -4.5498 -4.5489 -3.3912 -3.3859 -3.1578 -3.1540 -3.0950 -3.0821 -2.9670 -2.9616 -2.8286 -2.8197 -2.5191 -2.5162 -2.3114 -2.3020 -2.2664 -2.2620 -1.9399 -1.9223 -1.6106 -1.5921 -1.5749 -1.5624 -1.4228 -1.4133 -1.0183 -1.0059 -0.8022 -0.7979 -0.7848 -0.7751 -0.5888 -0.5874 -0.1460 -0.1351 -0.1060 -0.0954 -0.0301 -0.0271 4.9659 4.9696 5.0290 5.0360 5.2705 5.2747 5.9514 5.9524 6.0808 6.0822 6.6748 6.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.7383 0.1706 ( 10573 PWs) bands (ev): -13.9719 -13.9718 -13.9675 -13.9675 -13.8994 -13.8994 -13.7740 -13.7740 -8.0342 -8.0340 -6.9226 -6.9224 -6.5522 -6.5517 -6.5261 -6.5256 -4.5543 -4.5530 -3.4081 -3.4007 -3.2179 -3.2141 -3.1059 -3.0899 -2.9593 -2.9522 -2.7863 -2.7755 -2.5507 -2.5462 -2.3406 -2.3290 -2.2502 -2.2455 -1.9323 -1.9106 -1.6158 -1.5958 -1.5585 -1.5450 -1.3835 -1.3733 -1.0065 -0.9894 -0.8087 -0.8023 -0.7732 -0.7601 -0.5858 -0.5836 -0.1575 -0.1439 -0.1123 -0.0976 0.0244 0.0267 4.8716 4.8747 5.0131 5.0207 5.3316 5.3366 5.9618 5.9637 6.0636 6.0660 6.6391 6.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2167 0.2843 ( 10569 PWs) bands (ev): -14.0104 -14.0104 -13.9670 -13.9669 -13.8629 -13.8629 -13.7720 -13.7719 -8.0179 -8.0177 -6.8828 -6.8823 -6.5768 -6.5762 -6.5131 -6.5126 -4.5985 -4.5960 -3.4350 -3.4237 -3.2928 -3.2817 -3.1978 -3.1791 -2.9906 -2.9770 -2.7400 -2.7314 -2.6259 -2.6224 -2.4387 -2.4229 -2.2499 -2.2422 -1.8746 -1.8573 -1.6043 -1.5817 -1.5028 -1.4903 -1.2874 -1.2825 -0.9298 -0.9124 -0.8143 -0.8007 -0.6853 -0.6656 -0.5849 -0.5835 -0.1563 -0.1536 -0.0805 -0.0734 0.1222 0.1267 4.5513 4.5530 4.9242 4.9316 5.4510 5.4595 5.9355 5.9373 6.1679 6.1696 6.6132 6.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0221 0.1137 ( 10539 PWs) bands (ev): -14.0304 -14.0304 -13.9272 -13.9272 -13.8482 -13.8482 -13.8098 -13.8098 -7.9246 -7.9243 -6.8139 -6.8133 -6.6993 -6.6984 -6.5788 -6.5781 -4.6317 -4.6300 -3.4365 -3.4236 -3.3501 -3.3430 -3.1089 -3.0933 -2.9339 -2.9162 -2.8010 -2.7919 -2.7272 -2.7198 -2.4627 -2.4587 -2.2882 -2.2801 -1.8154 -1.8038 -1.6680 -1.6541 -1.4548 -1.4374 -1.2173 -1.2009 -0.9208 -0.9173 -0.8257 -0.8024 -0.6819 -0.6742 -0.5961 -0.5908 -0.1219 -0.1146 0.0147 0.0200 0.3115 0.3183 4.5189 4.5212 4.9293 4.9355 5.3499 5.3554 5.9792 5.9834 6.1735 6.1753 6.3542 6.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0221 0.3981 ( 10559 PWs) bands (ev): -13.9998 -13.9998 -13.9463 -13.9463 -13.8849 -13.8849 -13.7828 -13.7828 -7.9984 -7.9983 -6.8946 -6.8941 -6.5929 -6.5924 -6.5406 -6.5400 -4.5744 -4.5724 -3.4320 -3.4209 -3.3115 -3.2990 -3.1383 -3.1283 -2.9146 -2.9112 -2.7464 -2.7385 -2.5903 -2.5842 -2.3918 -2.3784 -2.2733 -2.2692 -1.9185 -1.8915 -1.6259 -1.6161 -1.5355 -1.5160 -1.3013 -1.2898 -0.9665 -0.9475 -0.8199 -0.8139 -0.7249 -0.7090 -0.5884 -0.5860 -0.1722 -0.1629 -0.0006 0.0062 0.0709 0.0748 4.7932 4.7976 4.8828 4.8878 5.4064 5.4115 5.9590 5.9617 6.0923 6.0952 6.5364 6.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0221-0.4549 ( 10553 PWs) bands (ev): -13.9909 -13.9908 -13.9542 -13.9542 -13.8882 -13.8882 -13.7803 -13.7803 -8.0096 -8.0094 -6.9018 -6.9014 -6.5734 -6.5727 -6.5440 -6.5429 -4.5664 -4.5647 -3.4367 -3.4260 -3.2524 -3.2503 -3.1562 -3.1439 -2.9383 -2.9291 -2.7479 -2.7388 -2.5856 -2.5811 -2.4001 -2.3832 -2.2508 -2.2449 -1.9002 -1.8802 -1.6075 -1.5878 -1.5514 -1.5329 -1.3239 -1.3128 -0.9770 -0.9542 -0.8351 -0.8320 -0.7293 -0.7127 -0.5869 -0.5833 -0.1585 -0.1548 -0.0719 -0.0637 0.0836 0.0880 4.7524 4.7559 4.9600 4.9673 5.4049 5.4116 5.9864 5.9872 6.0623 6.0638 6.5738 6.5755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0221-0.1706 ( 10538 PWs) bands (ev): -14.0268 -14.0268 -13.9284 -13.9284 -13.8576 -13.8576 -13.8026 -13.8025 -7.9366 -7.9363 -6.8360 -6.8352 -6.6823 -6.6817 -6.5622 -6.5616 -4.6221 -4.6204 -3.4400 -3.4371 -3.3734 -3.3630 -3.0951 -3.0833 -2.9147 -2.9083 -2.7905 -2.7801 -2.6876 -2.6825 -2.4216 -2.4174 -2.2918 -2.2857 -1.8925 -1.8707 -1.6580 -1.6528 -1.4636 -1.4491 -1.2258 -1.2135 -0.9268 -0.9143 -0.7977 -0.7929 -0.6999 -0.6862 -0.5934 -0.5883 -0.1480 -0.1377 0.0448 0.0519 0.2564 0.2632 4.5929 4.5965 4.9165 4.9242 5.3382 5.3444 5.9525 5.9563 6.1621 6.1650 6.3755 6.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5389 ev ! total energy = -205.20104241 Ry Harris-Foulkes estimate = -205.20104241 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.51081309 Ry hartree contribution = 40.49154874 Ry xc contribution = -80.06769046 Ry ewald contribution = -123.11408761 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Si5xH2Clx4.save init_run : 22.39s CPU 11.68s WALL ( 1 calls) electrons : 497.46s CPU 275.46s WALL ( 1 calls) Called by init_run: wfcinit : 20.98s CPU 10.89s WALL ( 1 calls) potinit : 0.14s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 422.71s CPU 236.30s WALL ( 8 calls) sum_band : 70.53s CPU 36.93s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.12s CPU 0.06s WALL ( 9 calls) newd : 4.24s CPU 2.22s WALL ( 9 calls) mix_rho : 0.13s CPU 0.08s WALL ( 8 calls) Called by c_bands: init_us_2 : 1.62s CPU 0.85s WALL ( 1547 calls) cegterg : 402.88s CPU 226.15s WALL ( 728 calls) Called by sum_band: sum_band:bec : 24.10s CPU 12.23s WALL ( 728 calls) addusdens : 0.72s CPU 0.47s WALL ( 8 calls) Called by *egterg: h_psi : 264.61s CPU 143.70s WALL ( 3198 calls) s_psi : 27.95s CPU 14.70s WALL ( 3198 calls) g_psi : 0.34s CPU 0.17s WALL ( 2379 calls) cdiaghg : 91.29s CPU 56.50s WALL ( 3107 calls) cegterg:over : 15.40s CPU 8.50s WALL ( 2379 calls) cegterg:upda : 10.16s CPU 5.58s WALL ( 2379 calls) cegterg:last : 2.55s CPU 1.71s WALL ( 728 calls) cdiaghg:chol : 3.84s CPU 2.48s WALL ( 3107 calls) cdiaghg:inve : 2.42s CPU 1.53s WALL ( 3107 calls) cdiaghg:para : 4.67s CPU 3.04s WALL ( 6214 calls) Called by h_psi: h_psi:vloc : 204.69s CPU 112.03s WALL ( 3198 calls) h_psi:vnl : 59.45s CPU 31.42s WALL ( 3198 calls) add_vuspsi : 35.60s CPU 18.76s WALL ( 3198 calls) General routines calbec : 32.14s CPU 16.91s WALL ( 3926 calls) fft : 0.48s CPU 0.26s WALL ( 263 calls) ffts : 0.04s CPU 0.03s WALL ( 68 calls) fftw : 228.82s CPU 124.95s WALL ( 685524 calls) interpolate : 0.13s CPU 0.07s WALL ( 68 calls) Parallel routines fft_scatter : 179.42s CPU 97.59s WALL ( 685855 calls) PWSCF : 8m55.73s CPU 5m 6.27s WALL This run was terminated on: 23:20:33 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=