Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:43:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 13 4 1941 849 160 Max 24 14 5 1956 874 177 Sum 1683 993 329 140135 62099 12063 bravais-lattice index = 14 lattice parameter (alat) = 12.9035 a.u. unit-cell volume = 1424.2711 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 12.903460 celldm(2)= 1.000000 celldm(3)= 1.679970 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.918847 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.918847 0.394614 0.000000 ) a(3) = ( 0.000000 0.000000 1.679970 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 2.328469 -0.000000 ) b(2) = ( 0.000000 2.534121 -0.000000 ) b(3) = ( 0.000000 0.000000 0.595249 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 O 6.00 15.99940 O( 1.00) Cu 11.00 63.54600 Cu( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 122 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1984162), wk = 0.0082305 k( 3) = ( 0.0000000 0.2815690 -0.0000000), wk = 0.0082305 k( 4) = ( 0.0000000 0.2815690 0.1984162), wk = 0.0082305 k( 5) = ( 0.0000000 0.5631380 -0.0000000), wk = 0.0082305 k( 6) = ( 0.0000000 0.5631380 0.1984162), wk = 0.0082305 k( 7) = ( 0.0000000 0.8447070 -0.0000000), wk = 0.0082305 k( 8) = ( 0.0000000 0.8447070 0.1984162), wk = 0.0082305 k( 9) = ( 0.0000000 1.1262760 -0.0000000), wk = 0.0082305 k( 10) = ( 0.0000000 1.1262760 0.1984162), wk = 0.0082305 k( 11) = ( 0.1111111 0.2587188 -0.0000000), wk = 0.0082305 k( 12) = ( 0.1111111 0.2587188 0.1984162), wk = 0.0082305 k( 13) = ( 0.1111111 0.5402878 -0.0000000), wk = 0.0082305 k( 14) = ( 0.1111111 0.5402878 0.1984162), wk = 0.0082305 k( 15) = ( 0.1111111 0.8218568 -0.0000000), wk = 0.0082305 k( 16) = ( 0.1111111 0.8218568 0.1984162), wk = 0.0082305 k( 17) = ( 0.1111111 1.1034258 -0.0000000), wk = 0.0082305 k( 18) = ( 0.1111111 1.1034258 0.1984162), wk = 0.0082305 k( 19) = ( 0.1111111 1.3849948 -0.0000000), wk = 0.0082305 k( 20) = ( 0.1111111 1.3849948 0.1984162), wk = 0.0082305 k( 21) = ( 0.1111111 -0.8675572 0.0000000), wk = 0.0082305 k( 22) = ( 0.1111111 -0.8675572 0.1984162), wk = 0.0082305 k( 23) = ( 0.1111111 -0.5859882 0.0000000), wk = 0.0082305 k( 24) = ( 0.1111111 -0.5859882 0.1984162), wk = 0.0082305 k( 25) = ( 0.1111111 -0.3044192 0.0000000), wk = 0.0082305 k( 26) = ( 0.1111111 -0.3044192 0.1984162), wk = 0.0082305 k( 27) = ( 0.1111111 -0.0228502 0.0000000), wk = 0.0082305 k( 28) = ( 0.1111111 -0.0228502 0.1984162), wk = 0.0082305 k( 29) = ( 0.2222222 0.5174376 -0.0000000), wk = 0.0082305 k( 30) = ( 0.2222222 0.5174376 0.1984162), wk = 0.0082305 k( 31) = ( 0.2222222 0.7990066 -0.0000000), wk = 0.0082305 k( 32) = ( 0.2222222 0.7990066 0.1984162), wk = 0.0082305 k( 33) = ( 0.2222222 1.0805756 -0.0000000), wk = 0.0082305 k( 34) = ( 0.2222222 1.0805756 0.1984162), wk = 0.0082305 k( 35) = ( 0.2222222 1.3621447 -0.0000000), wk = 0.0082305 k( 36) = ( 0.2222222 1.3621447 0.1984162), wk = 0.0082305 k( 37) = ( 0.2222222 1.6437137 -0.0000000), wk = 0.0082305 k( 38) = ( 0.2222222 1.6437137 0.1984162), wk = 0.0082305 k( 39) = ( 0.2222222 -0.6088384 0.0000000), wk = 0.0082305 k( 40) = ( 0.2222222 -0.6088384 0.1984162), wk = 0.0082305 k( 41) = ( 0.2222222 -0.3272694 0.0000000), wk = 0.0082305 k( 42) = ( 0.2222222 -0.3272694 0.1984162), wk = 0.0082305 k( 43) = ( 0.2222222 -0.0457004 -0.0000000), wk = 0.0082305 k( 44) = ( 0.2222222 -0.0457004 0.1984162), wk = 0.0082305 k( 45) = ( 0.2222222 0.2358686 -0.0000000), wk = 0.0082305 k( 46) = ( 0.2222222 0.2358686 0.1984162), wk = 0.0082305 k( 47) = ( 0.3333333 0.7761565 -0.0000000), wk = 0.0082305 k( 48) = ( 0.3333333 0.7761565 0.1984162), wk = 0.0082305 k( 49) = ( 0.3333333 1.0577255 -0.0000000), wk = 0.0082305 k( 50) = ( 0.3333333 1.0577255 0.1984162), wk = 0.0082305 k( 51) = ( 0.3333333 1.3392945 -0.0000000), wk = 0.0082305 k( 52) = ( 0.3333333 1.3392945 0.1984162), wk = 0.0082305 k( 53) = ( 0.3333333 1.6208635 -0.0000000), wk = 0.0082305 k( 54) = ( 0.3333333 1.6208635 0.1984162), wk = 0.0082305 k( 55) = ( 0.3333333 1.9024325 -0.0000000), wk = 0.0082305 k( 56) = ( 0.3333333 1.9024325 0.1984162), wk = 0.0082305 k( 57) = ( 0.3333333 -0.3501196 0.0000000), wk = 0.0082305 k( 58) = ( 0.3333333 -0.3501196 0.1984162), wk = 0.0082305 k( 59) = ( 0.3333333 -0.0685506 -0.0000000), wk = 0.0082305 k( 60) = ( 0.3333333 -0.0685506 0.1984162), wk = 0.0082305 k( 61) = ( 0.3333333 0.2130184 -0.0000000), wk = 0.0082305 k( 62) = ( 0.3333333 0.2130184 0.1984162), wk = 0.0082305 k( 63) = ( 0.3333333 0.4945874 -0.0000000), wk = 0.0082305 k( 64) = ( 0.3333333 0.4945874 0.1984162), wk = 0.0082305 k( 65) = ( 0.4444444 1.0348753 -0.0000000), wk = 0.0082305 k( 66) = ( 0.4444444 1.0348753 0.1984162), wk = 0.0082305 k( 67) = ( 0.4444444 1.3164443 -0.0000000), wk = 0.0082305 k( 68) = ( 0.4444444 1.3164443 0.1984162), wk = 0.0082305 k( 69) = ( 0.4444444 1.5980133 -0.0000000), wk = 0.0082305 k( 70) = ( 0.4444444 1.5980133 0.1984162), wk = 0.0082305 k( 71) = ( 0.4444444 1.8795823 -0.0000000), wk = 0.0082305 k( 72) = ( 0.4444444 1.8795823 0.1984162), wk = 0.0082305 k( 73) = ( 0.4444444 2.1611513 -0.0000000), wk = 0.0082305 k( 74) = ( 0.4444444 2.1611513 0.1984162), wk = 0.0082305 k( 75) = ( 0.4444444 -0.0914008 -0.0000000), wk = 0.0082305 k( 76) = ( 0.4444444 -0.0914008 0.1984162), wk = 0.0082305 k( 77) = ( 0.4444444 0.1901683 -0.0000000), wk = 0.0082305 k( 78) = ( 0.4444444 0.1901683 0.1984162), wk = 0.0082305 k( 79) = ( 0.4444444 0.4717373 -0.0000000), wk = 0.0082305 k( 80) = ( 0.4444444 0.4717373 0.1984162), wk = 0.0082305 k( 81) = ( 0.4444444 0.7533063 -0.0000000), wk = 0.0082305 k( 82) = ( 0.4444444 0.7533063 0.1984162), wk = 0.0082305 k( 83) = ( 0.0000000 -0.2815690 0.1984162), wk = 0.0082305 k( 84) = ( 0.0000000 -0.5631380 0.1984162), wk = 0.0082305 k( 85) = ( 0.0000000 -0.8447070 0.1984162), wk = 0.0082305 k( 86) = ( 0.0000000 -1.1262760 0.1984162), wk = 0.0082305 k( 87) = ( -0.1111111 -0.2587188 0.1984162), wk = 0.0082305 k( 88) = ( -0.1111111 -0.5402878 0.1984162), wk = 0.0082305 k( 89) = ( -0.1111111 -0.8218568 0.1984162), wk = 0.0082305 k( 90) = ( -0.1111111 -1.1034258 0.1984162), wk = 0.0082305 k( 91) = ( -0.1111111 -1.3849948 0.1984162), wk = 0.0082305 k( 92) = ( -0.1111111 0.8675572 0.1984162), wk = 0.0082305 k( 93) = ( -0.1111111 0.5859882 0.1984162), wk = 0.0082305 k( 94) = ( -0.1111111 0.3044192 0.1984162), wk = 0.0082305 k( 95) = ( -0.1111111 0.0228502 0.1984162), wk = 0.0082305 k( 96) = ( -0.2222222 -0.5174376 0.1984162), wk = 0.0082305 k( 97) = ( -0.2222222 -0.7990066 0.1984162), wk = 0.0082305 k( 98) = ( -0.2222222 -1.0805756 0.1984162), wk = 0.0082305 k( 99) = ( -0.2222222 -1.3621447 0.1984162), wk = 0.0082305 k( 100) = ( -0.2222222 -1.6437137 0.1984162), wk = 0.0082305 k( 101) = ( -0.2222222 0.6088384 0.1984162), wk = 0.0082305 k( 102) = ( -0.2222222 0.3272694 0.1984162), wk = 0.0082305 k( 103) = ( -0.2222222 0.0457004 0.1984162), wk = 0.0082305 k( 104) = ( -0.2222222 -0.2358686 0.1984162), wk = 0.0082305 k( 105) = ( -0.3333333 -0.7761565 0.1984162), wk = 0.0082305 k( 106) = ( -0.3333333 -1.0577255 0.1984162), wk = 0.0082305 k( 107) = ( -0.3333333 -1.3392945 0.1984162), wk = 0.0082305 k( 108) = ( -0.3333333 -1.6208635 0.1984162), wk = 0.0082305 k( 109) = ( -0.3333333 -1.9024325 0.1984162), wk = 0.0082305 k( 110) = ( -0.3333333 0.3501196 0.1984162), wk = 0.0082305 k( 111) = ( -0.3333333 0.0685506 0.1984162), wk = 0.0082305 k( 112) = ( -0.3333333 -0.2130184 0.1984162), wk = 0.0082305 k( 113) = ( -0.3333333 -0.4945874 0.1984162), wk = 0.0082305 k( 114) = ( -0.4444444 -1.0348753 0.1984162), wk = 0.0082305 k( 115) = ( -0.4444444 -1.3164443 0.1984162), wk = 0.0082305 k( 116) = ( -0.4444444 -1.5980133 0.1984162), wk = 0.0082305 k( 117) = ( -0.4444444 -1.8795823 0.1984162), wk = 0.0082305 k( 118) = ( -0.4444444 -2.1611513 0.1984162), wk = 0.0082305 k( 119) = ( -0.4444444 0.0914008 0.1984162), wk = 0.0082305 k( 120) = ( -0.4444444 -0.1901683 0.1984162), wk = 0.0082305 k( 121) = ( -0.4444444 -0.4717373 0.1984162), wk = 0.0082305 k( 122) = ( -0.4444444 -0.7533063 0.1984162), wk = 0.0082305 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0082305 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0082305 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0082305 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0082305 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305 k( 11) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0082305 k( 12) = ( 0.1111111 0.0000000 0.3333333), wk = 0.0082305 k( 13) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0082305 k( 14) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0082305 k( 15) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0082305 k( 16) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0082305 k( 17) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0082305 k( 18) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0082305 k( 19) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0082305 k( 20) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0082305 k( 21) = ( 0.1111111 -0.4444444 0.0000000), wk = 0.0082305 k( 22) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0082305 k( 23) = ( 0.1111111 -0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.1111111 -0.3333333 0.3333333), wk = 0.0082305 k( 25) = ( 0.1111111 -0.2222222 0.0000000), wk = 0.0082305 k( 26) = ( 0.1111111 -0.2222222 0.3333333), wk = 0.0082305 k( 27) = ( 0.1111111 -0.1111111 0.0000000), wk = 0.0082305 k( 28) = ( 0.1111111 -0.1111111 0.3333333), wk = 0.0082305 k( 29) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0082305 k( 30) = ( 0.2222222 0.0000000 0.3333333), wk = 0.0082305 k( 31) = ( 0.2222222 0.1111111 -0.0000000), wk = 0.0082305 k( 32) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0082305 k( 33) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0082305 k( 34) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0082305 k( 35) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0082305 k( 36) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0082305 k( 37) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0082305 k( 38) = ( 0.2222222 0.4444444 0.3333333), wk = 0.0082305 k( 39) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0082305 k( 40) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0082305 k( 41) = ( 0.2222222 -0.3333333 0.0000000), wk = 0.0082305 k( 42) = ( 0.2222222 -0.3333333 0.3333333), wk = 0.0082305 k( 43) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0082305 k( 44) = ( 0.2222222 -0.2222222 0.3333333), wk = 0.0082305 k( 45) = ( 0.2222222 -0.1111111 0.0000000), wk = 0.0082305 k( 46) = ( 0.2222222 -0.1111111 0.3333333), wk = 0.0082305 k( 47) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0082305 k( 48) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0082305 k( 49) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0082305 k( 50) = ( 0.3333333 0.1111111 0.3333333), wk = 0.0082305 k( 51) = ( 0.3333333 0.2222222 -0.0000000), wk = 0.0082305 k( 52) = ( 0.3333333 0.2222222 0.3333333), wk = 0.0082305 k( 53) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 54) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0082305 k( 55) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0082305 k( 56) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0082305 k( 57) = ( 0.3333333 -0.4444444 0.0000000), wk = 0.0082305 k( 58) = ( 0.3333333 -0.4444444 0.3333333), wk = 0.0082305 k( 59) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0082305 k( 60) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0082305 k( 61) = ( 0.3333333 -0.2222222 0.0000000), wk = 0.0082305 k( 62) = ( 0.3333333 -0.2222222 0.3333333), wk = 0.0082305 k( 63) = ( 0.3333333 -0.1111111 -0.0000000), wk = 0.0082305 k( 64) = ( 0.3333333 -0.1111111 0.3333333), wk = 0.0082305 k( 65) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0082305 k( 66) = ( 0.4444444 0.0000000 0.3333333), wk = 0.0082305 k( 67) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0082305 k( 68) = ( 0.4444444 0.1111111 0.3333333), wk = 0.0082305 k( 69) = ( 0.4444444 0.2222222 -0.0000000), wk = 0.0082305 k( 70) = ( 0.4444444 0.2222222 0.3333333), wk = 0.0082305 k( 71) = ( 0.4444444 0.3333333 -0.0000000), wk = 0.0082305 k( 72) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0082305 k( 73) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0082305 k( 74) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0082305 k( 75) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0082305 k( 76) = ( 0.4444444 -0.4444444 0.3333333), wk = 0.0082305 k( 77) = ( 0.4444444 -0.3333333 0.0000000), wk = 0.0082305 k( 78) = ( 0.4444444 -0.3333333 0.3333333), wk = 0.0082305 k( 79) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0082305 k( 80) = ( 0.4444444 -0.2222222 0.3333333), wk = 0.0082305 k( 81) = ( 0.4444444 -0.1111111 0.0000000), wk = 0.0082305 k( 82) = ( 0.4444444 -0.1111111 0.3333333), wk = 0.0082305 k( 83) = ( 0.0000000 -0.1111111 0.3333333), wk = 0.0082305 k( 84) = ( 0.0000000 -0.2222222 0.3333333), wk = 0.0082305 k( 85) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0082305 k( 86) = ( 0.0000000 -0.4444444 0.3333333), wk = 0.0082305 k( 87) = ( -0.1111111 -0.0000000 0.3333333), wk = 0.0082305 k( 88) = ( -0.1111111 -0.1111111 0.3333333), wk = 0.0082305 k( 89) = ( -0.1111111 -0.2222222 0.3333333), wk = 0.0082305 k( 90) = ( -0.1111111 -0.3333333 0.3333333), wk = 0.0082305 k( 91) = ( -0.1111111 -0.4444444 0.3333333), wk = 0.0082305 k( 92) = ( -0.1111111 0.4444444 0.3333333), wk = 0.0082305 k( 93) = ( -0.1111111 0.3333333 0.3333333), wk = 0.0082305 k( 94) = ( -0.1111111 0.2222222 0.3333333), wk = 0.0082305 k( 95) = ( -0.1111111 0.1111111 0.3333333), wk = 0.0082305 k( 96) = ( -0.2222222 -0.0000000 0.3333333), wk = 0.0082305 k( 97) = ( -0.2222222 -0.1111111 0.3333333), wk = 0.0082305 k( 98) = ( -0.2222222 -0.2222222 0.3333333), wk = 0.0082305 k( 99) = ( -0.2222222 -0.3333333 0.3333333), wk = 0.0082305 k( 100) = ( -0.2222222 -0.4444444 0.3333333), wk = 0.0082305 k( 101) = ( -0.2222222 0.4444444 0.3333333), wk = 0.0082305 k( 102) = ( -0.2222222 0.3333333 0.3333333), wk = 0.0082305 k( 103) = ( -0.2222222 0.2222222 0.3333333), wk = 0.0082305 k( 104) = ( -0.2222222 0.1111111 0.3333333), wk = 0.0082305 k( 105) = ( -0.3333333 -0.0000000 0.3333333), wk = 0.0082305 k( 106) = ( -0.3333333 -0.1111111 0.3333333), wk = 0.0082305 k( 107) = ( -0.3333333 -0.2222222 0.3333333), wk = 0.0082305 k( 108) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0082305 k( 109) = ( -0.3333333 -0.4444444 0.3333333), wk = 0.0082305 k( 110) = ( -0.3333333 0.4444444 0.3333333), wk = 0.0082305 k( 111) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0082305 k( 112) = ( -0.3333333 0.2222222 0.3333333), wk = 0.0082305 k( 113) = ( -0.3333333 0.1111111 0.3333333), wk = 0.0082305 k( 114) = ( -0.4444444 -0.0000000 0.3333333), wk = 0.0082305 k( 115) = ( -0.4444444 -0.1111111 0.3333333), wk = 0.0082305 k( 116) = ( -0.4444444 -0.2222222 0.3333333), wk = 0.0082305 k( 117) = ( -0.4444444 -0.3333333 0.3333333), wk = 0.0082305 k( 118) = ( -0.4444444 -0.4444444 0.3333333), wk = 0.0082305 k( 119) = ( -0.4444444 0.4444444 0.3333333), wk = 0.0082305 k( 120) = ( -0.4444444 0.3333333 0.3333333), wk = 0.0082305 k( 121) = ( -0.4444444 0.2222222 0.3333333), wk = 0.0082305 k( 122) = ( -0.4444444 0.1111111 0.3333333), wk = 0.0082305 Dense grid: 140135 G-vectors FFT dimensions: ( 75, 75, 125) Smooth grid: 62099 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 230, 56) NL pseudopotentials 0.22 Mb ( 115, 124) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.01 Mb ( 1954) G-vector shells 0.01 Mb ( 989) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 230, 224) Each subspace H/S matrix 0.02 Mb ( 37, 37) Each matrix 0.21 Mb ( 124, 2, 56) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 45.99953, renormalised to 46.00000 negative rho (up, down): 8.613E-08 0.000E+00 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 negative rho (up, down): 2.391E-07 0.000E+00 total cpu time spent up to now is 38.1 secs total energy = -368.73433257 Ry Harris-Foulkes estimate = -375.12014795 Ry estimated scf accuracy < 7.47289765 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 4.682E-07 0.000E+00 total cpu time spent up to now is 81.4 secs total energy = -371.45665878 Ry Harris-Foulkes estimate = -385.02654362 Ry estimated scf accuracy < 37.49524533 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 3.264E-07 0.000E+00 total cpu time spent up to now is 120.0 secs total energy = -374.57351468 Ry Harris-Foulkes estimate = -375.06951082 Ry estimated scf accuracy < 3.46742561 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-03, avg # of iterations = 1.0 negative rho (up, down): 1.829E-06 0.000E+00 total cpu time spent up to now is 141.7 secs total energy = -374.28248137 Ry Harris-Foulkes estimate = -374.63863284 Ry estimated scf accuracy < 1.60234580 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-03, avg # of iterations = 1.7 negative rho (up, down): 2.945E-06 0.000E+00 total cpu time spent up to now is 164.8 secs total energy = -374.43606262 Ry Harris-Foulkes estimate = -374.44130645 Ry estimated scf accuracy < 0.03496439 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 4.6 negative rho (up, down): 7.909E-06 0.000E+00 total cpu time spent up to now is 204.1 secs total energy = -374.44101311 Ry Harris-Foulkes estimate = -374.46421204 Ry estimated scf accuracy < 0.33267105 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 negative rho (up, down): 2.283E-05 0.000E+00 total cpu time spent up to now is 226.1 secs total energy = -374.45118560 Ry Harris-Foulkes estimate = -374.45308703 Ry estimated scf accuracy < 0.01641827 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 1.2 negative rho (up, down): 2.728E-05 0.000E+00 total cpu time spent up to now is 249.4 secs total energy = -374.45039328 Ry Harris-Foulkes estimate = -374.45186531 Ry estimated scf accuracy < 0.00723317 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 1.7 negative rho (up, down): 2.762E-05 0.000E+00 total cpu time spent up to now is 272.5 secs total energy = -374.45109984 Ry Harris-Foulkes estimate = -374.45113445 Ry estimated scf accuracy < 0.00018759 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-07, avg # of iterations = 4.4 negative rho (up, down): 2.728E-05 0.000E+00 total cpu time spent up to now is 316.3 secs total energy = -374.45130560 Ry Harris-Foulkes estimate = -374.45133267 Ry estimated scf accuracy < 0.00022923 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-07, avg # of iterations = 1.0 negative rho (up, down): 2.681E-05 0.000E+00 total cpu time spent up to now is 338.1 secs total energy = -374.45127466 Ry Harris-Foulkes estimate = -374.45130796 Ry estimated scf accuracy < 0.00010119 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 3.0 negative rho (up, down): 2.736E-05 0.000E+00 total cpu time spent up to now is 371.1 secs total energy = -374.45128658 Ry Harris-Foulkes estimate = -374.45130423 Ry estimated scf accuracy < 0.00004921 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 1.0 negative rho (up, down): 2.777E-05 0.000E+00 total cpu time spent up to now is 394.4 secs total energy = -374.45128796 Ry Harris-Foulkes estimate = -374.45128969 Ry estimated scf accuracy < 0.00000453 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-09, avg # of iterations = 3.1 negative rho (up, down): 2.778E-05 0.000E+00 total cpu time spent up to now is 432.8 secs total energy = -374.45129225 Ry Harris-Foulkes estimate = -374.45129277 Ry estimated scf accuracy < 0.00000326 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-09, avg # of iterations = 1.0 negative rho (up, down): 2.770E-05 0.000E+00 total cpu time spent up to now is 454.4 secs total energy = -374.45129160 Ry Harris-Foulkes estimate = -374.45129228 Ry estimated scf accuracy < 0.00000208 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-09, avg # of iterations = 2.4 negative rho (up, down): 2.770E-05 0.000E+00 total cpu time spent up to now is 479.3 secs total energy = -374.45129181 Ry Harris-Foulkes estimate = -374.45129181 Ry estimated scf accuracy < 0.00000022 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 3.0 negative rho (up, down): 2.769E-05 0.000E+00 total cpu time spent up to now is 512.5 secs total energy = -374.45129190 Ry Harris-Foulkes estimate = -374.45129190 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 1.0 negative rho (up, down): 2.767E-05 0.000E+00 total cpu time spent up to now is 535.0 secs total energy = -374.45129188 Ry Harris-Foulkes estimate = -374.45129190 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 1.0 negative rho (up, down): 2.767E-05 0.000E+00 total cpu time spent up to now is 556.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7749 PWs) bands (ev): -20.8458 -20.8458 -20.8050 -20.8050 -19.8774 -19.8774 -19.8212 -19.8212 -8.5765 -8.5765 -8.4144 -8.4144 -8.2431 -8.2431 -8.2313 -8.2313 -7.0283 -7.0283 -7.0089 -7.0089 -6.2195 -6.2195 -6.2098 -6.2098 -6.0715 -6.0715 -6.0623 -6.0623 -5.5252 -5.5252 -5.4401 -5.4401 -4.8930 -4.8930 -4.6654 -4.6654 -4.5663 -4.5663 -4.2811 -4.2811 -4.2678 -4.2678 -3.9560 -3.9560 -3.6449 -3.6449 -3.5521 -3.5521 -1.5488 -1.5488 -1.5366 -1.5366 1.5990 1.5990 2.3089 2.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1216 0.1216 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1984 ( 7753 PWs) bands (ev): -20.8360 -20.8360 -20.8156 -20.8156 -19.8629 -19.8629 -19.8349 -19.8349 -8.5361 -8.5361 -8.4546 -8.4546 -8.2416 -8.2416 -8.2363 -8.2363 -7.0236 -7.0236 -7.0139 -7.0139 -6.2174 -6.2174 -6.2125 -6.2125 -6.0697 -6.0697 -6.0651 -6.0651 -5.5044 -5.5044 -5.4619 -5.4619 -4.8705 -4.8705 -4.7918 -4.7918 -4.3491 -4.3491 -4.2783 -4.2783 -4.2670 -4.2670 -4.0724 -4.0724 -3.6211 -3.6211 -3.5747 -3.5747 -1.5458 -1.5458 -1.5396 -1.5396 1.7349 1.7349 2.0701 2.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0234 0.0234 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2816-0.0000 ( 7765 PWs) bands (ev): -20.7559 -20.7559 -20.7158 -20.7158 -19.8629 -19.8629 -19.8091 -19.8091 -8.4208 -8.4208 -8.3058 -8.3058 -8.2155 -8.2155 -8.1824 -8.1824 -6.9591 -6.9591 -6.9420 -6.9420 -6.4506 -6.4506 -6.4394 -6.4394 -6.3348 -6.3348 -6.3129 -6.3129 -5.1312 -5.1312 -5.0577 -5.0577 -5.0470 -5.0470 -4.9658 -4.9658 -4.4638 -4.4638 -4.3867 -4.3867 -4.2296 -4.2296 -3.9448 -3.9448 -3.6836 -3.6836 -3.5953 -3.5953 -1.9122 -1.9122 -1.8259 -1.8259 1.9325 1.9325 2.5939 2.5939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7041 0.7041 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2816 0.1984 ( 7749 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3887 -8.3887 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9549 -6.9549 -6.9464 -6.9464 -6.4477 -6.4477 -6.4421 -6.4421 -6.3298 -6.3298 -6.3189 -6.3189 -5.1130 -5.1130 -5.0722 -5.0722 -5.0393 -5.0393 -4.9975 -4.9975 -4.4201 -4.4201 -4.3900 -4.3900 -4.1708 -4.1708 -4.0218 -4.0218 -3.6608 -3.6608 -3.6166 -3.6166 -1.8926 -1.8926 -1.8496 -1.8496 2.0592 2.0592 2.3723 2.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3073 0.3073 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5631-0.0000 ( 7756 PWs) bands (ev): -20.5180 -20.5180 -20.4798 -20.4798 -19.8265 -19.8265 -19.7788 -19.7788 -8.1920 -8.1920 -8.1359 -8.1359 -7.9313 -7.9313 -7.7874 -7.7874 -7.0156 -7.0156 -6.9898 -6.9898 -6.8517 -6.8517 -6.8333 -6.8333 -6.7083 -6.7083 -6.6975 -6.6975 -5.3353 -5.3353 -5.2910 -5.2910 -4.5912 -4.5912 -4.5117 -4.5117 -4.4657 -4.4657 -4.4111 -4.4111 -4.3493 -4.3493 -4.2485 -4.2485 -3.7956 -3.7956 -3.7183 -3.7183 -2.4693 -2.4693 -2.1754 -2.1754 2.7853 2.7853 3.3344 3.3344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9681 0.9681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5631 0.1984 ( 7744 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1553 -8.1553 -7.8900 -7.8900 -7.8195 -7.8195 -7.0093 -7.0093 -6.9964 -6.9964 -6.8476 -6.8476 -6.8384 -6.8384 -6.7054 -6.7054 -6.7000 -6.7000 -5.3257 -5.3257 -5.3038 -5.3038 -4.5727 -4.5727 -4.5312 -4.5312 -4.4513 -4.4513 -4.4223 -4.4223 -4.3273 -4.3273 -4.2736 -4.2736 -3.7748 -3.7748 -3.7363 -3.7363 -2.3957 -2.3957 -2.2489 -2.2489 2.8920 2.8920 3.1544 3.1544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8447-0.0000 ( 7732 PWs) bands (ev): -20.2264 -20.2264 -20.1912 -20.1912 -19.7857 -19.7857 -19.7453 -19.7453 -7.9386 -7.9386 -7.9233 -7.9233 -7.8506 -7.8506 -7.7899 -7.7899 -7.2279 -7.2279 -7.1862 -7.1862 -7.1122 -7.1122 -7.0065 -7.0065 -6.4750 -6.4750 -6.4682 -6.4682 -5.4413 -5.4413 -5.3821 -5.3821 -5.2879 -5.2879 -5.1546 -5.1546 -4.8732 -4.8732 -4.6932 -4.6932 -3.9562 -3.9562 -3.8992 -3.8992 -3.8763 -3.8763 -3.8260 -3.8260 -2.4116 -2.4116 -2.0592 -2.0592 3.9463 3.9463 4.3269 4.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8447 0.1984 ( 7733 PWs) bands (ev): -20.2182 -20.2182 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9323 -7.9323 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2118 -7.2118 -7.1925 -7.1925 -7.0887 -7.0887 -7.0347 -7.0347 -6.4733 -6.4733 -6.4699 -6.4699 -5.4316 -5.4316 -5.4052 -5.4052 -5.2464 -5.2464 -5.1833 -5.1833 -4.8319 -4.8319 -4.7426 -4.7426 -3.9469 -3.9469 -3.9226 -3.9226 -3.8546 -3.8546 -3.8336 -3.8336 -2.3196 -2.3196 -2.1439 -2.1439 4.0254 4.0254 4.2115 4.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.1263-0.0000 ( 7739 PWs) bands (ev): -20.0214 -20.0214 -19.9889 -19.9889 -19.7594 -19.7594 -19.7240 -19.7240 -8.4483 -8.4483 -8.4111 -8.4111 -7.4072 -7.4072 -7.3506 -7.3506 -7.3120 -7.3120 -7.2499 -7.2499 -6.4071 -6.4071 -6.3118 -6.3118 -6.2911 -6.2911 -6.2829 -6.2829 -6.2389 -6.2389 -6.1439 -6.1439 -5.7275 -5.7275 -5.5507 -5.5507 -5.1207 -5.1207 -5.0696 -5.0696 -4.0861 -4.0861 -4.0278 -4.0278 -3.5229 -3.5229 -3.4728 -3.4728 -2.1572 -2.1572 -1.8681 -1.8681 4.9221 4.9221 5.1099 5.1099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1263 0.1984 ( 7739 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3565 -7.3565 -7.3069 -7.3069 -7.2770 -7.2770 -6.3809 -6.3809 -6.3347 -6.3347 -6.2865 -6.2865 -6.2835 -6.2835 -6.2153 -6.2153 -6.1683 -6.1683 -5.6833 -5.6833 -5.5945 -5.5945 -5.1102 -5.1102 -5.0851 -5.0851 -4.0725 -4.0725 -4.0434 -4.0434 -3.5094 -3.5094 -3.4844 -3.4844 -2.0829 -2.0829 -1.9385 -1.9385 4.9655 4.9655 5.0591 5.0591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2587-0.0000 ( 7765 PWs) bands (ev): -20.7559 -20.7559 -20.7158 -20.7158 -19.8629 -19.8629 -19.8091 -19.8091 -8.4208 -8.4208 -8.3058 -8.3058 -8.2155 -8.2155 -8.1824 -8.1824 -6.9591 -6.9591 -6.9420 -6.9420 -6.4506 -6.4506 -6.4394 -6.4394 -6.3348 -6.3348 -6.3129 -6.3129 -5.1312 -5.1312 -5.0577 -5.0577 -5.0470 -5.0470 -4.9658 -4.9658 -4.4638 -4.4638 -4.3867 -4.3867 -4.2296 -4.2296 -3.9448 -3.9448 -3.6836 -3.6836 -3.5953 -3.5953 -1.9122 -1.9122 -1.8259 -1.8259 1.9325 1.9325 2.5939 2.5939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7041 0.7041 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2587 0.1984 ( 7749 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3887 -8.3887 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9549 -6.9549 -6.9464 -6.9464 -6.4477 -6.4477 -6.4421 -6.4421 -6.3298 -6.3298 -6.3189 -6.3189 -5.1130 -5.1130 -5.0722 -5.0722 -5.0393 -5.0393 -4.9975 -4.9975 -4.4201 -4.4201 -4.3900 -4.3900 -4.1708 -4.1708 -4.0218 -4.0218 -3.6608 -3.6608 -3.6166 -3.6166 -1.8926 -1.8926 -1.8496 -1.8496 2.0592 2.0592 2.3723 2.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3073 0.3073 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5403-0.0000 ( 7759 PWs) bands (ev): -20.5180 -20.5180 -20.4798 -20.4798 -19.8265 -19.8265 -19.7788 -19.7788 -8.1920 -8.1920 -8.1359 -8.1359 -7.9313 -7.9313 -7.7874 -7.7874 -7.0155 -7.0155 -6.9898 -6.9898 -6.8515 -6.8515 -6.8332 -6.8332 -6.7082 -6.7082 -6.6974 -6.6974 -5.3358 -5.3358 -5.2915 -5.2915 -4.5912 -4.5912 -4.5117 -4.5117 -4.4647 -4.4647 -4.4104 -4.4104 -4.3492 -4.3492 -4.2485 -4.2485 -3.7952 -3.7952 -3.7181 -3.7181 -2.4694 -2.4694 -2.1754 -2.1754 2.7506 2.7506 3.3143 3.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9677 0.9677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5403 0.1984 ( 7731 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1552 -8.1552 -7.8899 -7.8899 -7.8194 -7.8194 -7.0093 -7.0093 -6.9964 -6.9964 -6.8474 -6.8474 -6.8383 -6.8383 -6.7053 -6.7053 -6.6999 -6.6999 -5.3262 -5.3262 -5.3042 -5.3042 -4.5727 -4.5727 -4.5312 -4.5312 -4.4504 -4.4504 -4.4215 -4.4215 -4.3273 -4.3273 -4.2736 -4.2736 -3.7745 -3.7745 -3.7361 -3.7361 -2.3958 -2.3958 -2.2489 -2.2489 2.8594 2.8594 3.1282 3.1282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.8219-0.0000 ( 7728 PWs) bands (ev): -20.2264 -20.2264 -20.1912 -20.1912 -19.7857 -19.7857 -19.7452 -19.7452 -7.9386 -7.9386 -7.9233 -7.9233 -7.8506 -7.8506 -7.7898 -7.7898 -7.2278 -7.2278 -7.1861 -7.1861 -7.1121 -7.1121 -7.0065 -7.0065 -6.4749 -6.4749 -6.4681 -6.4681 -5.4417 -5.4417 -5.3826 -5.3826 -5.2879 -5.2879 -5.1546 -5.1546 -4.8733 -4.8733 -4.6932 -4.6932 -3.9559 -3.9559 -3.8986 -3.8986 -3.8756 -3.8756 -3.8252 -3.8252 -2.4117 -2.4117 -2.0592 -2.0592 3.9342 3.9342 4.3492 4.3492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.8219 0.1984 ( 7731 PWs) bands (ev): -20.2182 -20.2182 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9323 -7.9323 -7.9243 -7.9243 -7.8410 -7.8410 -7.8104 -7.8104 -7.2117 -7.2117 -7.1923 -7.1923 -7.0886 -7.0886 -7.0347 -7.0347 -6.4732 -6.4732 -6.4698 -6.4698 -5.4320 -5.4320 -5.4057 -5.4057 -5.2465 -5.2465 -5.1833 -5.1833 -4.8320 -4.8320 -4.7426 -4.7426 -3.9465 -3.9465 -3.9221 -3.9221 -3.8539 -3.8539 -3.8328 -3.8328 -2.3197 -2.3197 -2.1439 -2.1439 4.0190 4.0190 4.2210 4.2210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 1.1034-0.0000 ( 7750 PWs) bands (ev): -20.0214 -20.0214 -19.9889 -19.9889 -19.7594 -19.7594 -19.7240 -19.7240 -8.4484 -8.4484 -8.4112 -8.4112 -7.4072 -7.4072 -7.3506 -7.3506 -7.3120 -7.3120 -7.2498 -7.2498 -6.4071 -6.4071 -6.3119 -6.3119 -6.2911 -6.2911 -6.2829 -6.2829 -6.2388 -6.2388 -6.1439 -6.1439 -5.7276 -5.7276 -5.5509 -5.5509 -5.1208 -5.1208 -5.0697 -5.0697 -4.0860 -4.0860 -4.0278 -4.0278 -3.5225 -3.5225 -3.4725 -3.4725 -2.1573 -2.1573 -1.8681 -1.8681 5.0372 5.0372 5.2022 5.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 1.1034 0.1984 ( 7736 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3565 -7.3565 -7.3068 -7.3068 -7.2770 -7.2770 -6.3809 -6.3809 -6.3346 -6.3346 -6.2864 -6.2864 -6.2835 -6.2835 -6.2153 -6.2153 -6.1683 -6.1683 -5.6834 -5.6834 -5.5947 -5.5947 -5.1103 -5.1103 -5.0851 -5.0851 -4.0723 -4.0723 -4.0433 -4.0433 -3.5090 -3.5090 -3.4841 -3.4841 -2.0830 -2.0830 -1.9385 -1.9385 5.0765 5.0765 5.1590 5.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 1.3850-0.0000 ( 7740 PWs) bands (ev): -20.0214 -20.0214 -19.9889 -19.9889 -19.7594 -19.7594 -19.7240 -19.7240 -8.4483 -8.4483 -8.4111 -8.4111 -7.4072 -7.4072 -7.3507 -7.3507 -7.3121 -7.3121 -7.2498 -7.2498 -6.4071 -6.4071 -6.3119 -6.3119 -6.2911 -6.2911 -6.2829 -6.2829 -6.2389 -6.2389 -6.1439 -6.1439 -5.7274 -5.7274 -5.5505 -5.5505 -5.1205 -5.1205 -5.0695 -5.0695 -4.0863 -4.0863 -4.0279 -4.0279 -3.5234 -3.5234 -3.4732 -3.4732 -2.1572 -2.1572 -1.8681 -1.8681 4.8410 4.8410 5.0395 5.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 1.3850 0.1984 ( 7742 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3566 -7.3566 -7.3069 -7.3069 -7.2771 -7.2771 -6.3809 -6.3809 -6.3347 -6.3347 -6.2865 -6.2865 -6.2836 -6.2836 -6.2153 -6.2153 -6.1683 -6.1683 -5.6832 -5.6832 -5.5944 -5.5944 -5.1101 -5.1101 -5.0850 -5.0850 -4.0726 -4.0726 -4.0436 -4.0436 -3.5098 -3.5098 -3.4848 -3.4848 -2.0829 -2.0829 -1.9385 -1.9385 4.8862 4.8862 4.9850 4.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.8676 0.0000 ( 7726 PWs) bands (ev): -20.2264 -20.2264 -20.1912 -20.1912 -19.7857 -19.7857 -19.7453 -19.7453 -7.9386 -7.9386 -7.9233 -7.9233 -7.8506 -7.8506 -7.7899 -7.7899 -7.2280 -7.2280 -7.1864 -7.1864 -7.1123 -7.1123 -7.0066 -7.0066 -6.4750 -6.4750 -6.4683 -6.4683 -5.4406 -5.4406 -5.3813 -5.3813 -5.2879 -5.2879 -5.1546 -5.1546 -4.8731 -4.8731 -4.6931 -4.6931 -3.9568 -3.9568 -3.9000 -3.9000 -3.8773 -3.8773 -3.8271 -3.8271 -2.4114 -2.4114 -2.0592 -2.0592 3.9657 3.9657 4.2957 4.2957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.8676 0.1984 ( 7734 PWs) bands (ev): -20.2182 -20.2182 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9323 -7.9323 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2120 -7.2120 -7.1927 -7.1927 -7.0888 -7.0888 -7.0348 -7.0348 -6.4734 -6.4734 -6.4700 -6.4700 -5.4309 -5.4309 -5.4045 -5.4045 -5.2464 -5.2464 -5.1833 -5.1833 -4.8318 -4.8318 -4.7426 -4.7426 -3.9476 -3.9476 -3.9233 -3.9233 -3.8557 -3.8557 -3.8348 -3.8348 -2.3194 -2.3194 -2.1438 -2.1438 4.0355 4.0355 4.1976 4.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5860 0.0000 ( 7743 PWs) bands (ev): -20.5180 -20.5180 -20.4798 -20.4798 -19.8265 -19.8265 -19.7788 -19.7788 -8.1920 -8.1920 -8.1358 -8.1358 -7.9312 -7.9312 -7.7873 -7.7873 -7.0156 -7.0156 -6.9898 -6.9898 -6.8521 -6.8521 -6.8337 -6.8337 -6.7084 -6.7084 -6.6976 -6.6976 -5.3342 -5.3342 -5.2898 -5.2898 -4.5912 -4.5912 -4.5117 -4.5117 -4.4680 -4.4680 -4.4127 -4.4127 -4.3495 -4.3495 -4.2485 -4.2485 -3.7965 -3.7965 -3.7187 -3.7187 -2.4689 -2.4689 -2.1753 -2.1753 2.8861 2.8861 3.3911 3.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9690 0.9690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5860 0.1984 ( 7744 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1553 -8.1553 -7.8899 -7.8899 -7.8195 -7.8195 -7.0094 -7.0094 -6.9965 -6.9965 -6.8480 -6.8480 -6.8388 -6.8388 -6.7056 -6.7056 -6.7002 -6.7002 -5.3246 -5.3246 -5.3026 -5.3026 -4.5727 -4.5727 -4.5312 -4.5312 -4.4535 -4.4535 -4.4242 -4.4242 -4.3274 -4.3274 -4.2736 -4.2736 -3.7756 -3.7756 -3.7368 -3.7368 -2.3954 -2.3954 -2.2487 -2.2487 2.9862 2.9862 3.2290 3.2290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3044 0.0000 ( 7768 PWs) bands (ev): -20.7559 -20.7559 -20.7158 -20.7158 -19.8629 -19.8629 -19.8091 -19.8091 -8.4208 -8.4208 -8.3059 -8.3059 -8.2155 -8.2155 -8.1824 -8.1824 -6.9593 -6.9593 -6.9421 -6.9421 -6.4510 -6.4510 -6.4397 -6.4397 -6.3347 -6.3347 -6.3129 -6.3129 -5.1327 -5.1327 -5.0579 -5.0579 -5.0483 -5.0483 -4.9651 -4.9651 -4.4636 -4.4636 -4.3866 -4.3866 -4.2296 -4.2296 -3.9448 -3.9448 -3.6846 -3.6846 -3.5957 -3.5957 -1.9120 -1.9120 -1.8259 -1.8259 2.0208 2.0208 2.6584 2.6584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7193 0.7193 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3044 0.1984 ( 7752 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3887 -8.3887 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9551 -6.9551 -6.9465 -6.9465 -6.4480 -6.4480 -6.4424 -6.4424 -6.3297 -6.3297 -6.3188 -6.3188 -5.1145 -5.1145 -5.0736 -5.0736 -5.0392 -5.0392 -4.9970 -4.9970 -4.4199 -4.4199 -4.3900 -4.3900 -4.1707 -4.1707 -4.0218 -4.0218 -3.6616 -3.6616 -3.6172 -3.6172 -1.8924 -1.8924 -1.8495 -1.8495 2.1443 2.1443 2.4473 2.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3205 0.3205 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0229 0.0000 ( 7761 PWs) bands (ev): -20.8458 -20.8458 -20.8050 -20.8050 -19.8774 -19.8774 -19.8212 -19.8212 -8.5765 -8.5765 -8.4145 -8.4145 -8.2431 -8.2431 -8.2313 -8.2313 -7.0285 -7.0285 -7.0090 -7.0090 -6.2193 -6.2193 -6.2097 -6.2097 -6.0714 -6.0714 -6.0623 -6.0623 -5.5269 -5.5269 -5.4415 -5.4415 -4.8926 -4.8926 -4.6649 -4.6649 -4.5662 -4.5662 -4.2811 -4.2811 -4.2678 -4.2678 -3.9560 -3.9560 -3.6455 -3.6455 -3.5523 -3.5523 -1.5489 -1.5489 -1.5366 -1.5366 1.6457 1.6457 2.3450 2.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1262 0.1262 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0229 0.1984 ( 7742 PWs) bands (ev): -20.8360 -20.8360 -20.8156 -20.8156 -19.8629 -19.8629 -19.8349 -19.8349 -8.5361 -8.5361 -8.4546 -8.4546 -8.2416 -8.2416 -8.2363 -8.2363 -7.0237 -7.0237 -7.0140 -7.0140 -6.2171 -6.2171 -6.2123 -6.2123 -6.0696 -6.0696 -6.0651 -6.0651 -5.5060 -5.5060 -5.4633 -5.4633 -4.8701 -4.8701 -4.7914 -4.7914 -4.3489 -4.3489 -4.2783 -4.2783 -4.2670 -4.2670 -4.0723 -4.0723 -3.6216 -3.6216 -3.5750 -3.5750 -1.5458 -1.5458 -1.5397 -1.5397 1.7803 1.7803 2.1111 2.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0243 0.0243 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5174-0.0000 ( 7756 PWs) bands (ev): -20.5180 -20.5180 -20.4798 -20.4798 -19.8265 -19.8265 -19.7788 -19.7788 -8.1920 -8.1920 -8.1359 -8.1359 -7.9313 -7.9313 -7.7874 -7.7874 -7.0156 -7.0156 -6.9898 -6.9898 -6.8517 -6.8517 -6.8333 -6.8333 -6.7083 -6.7083 -6.6975 -6.6975 -5.3353 -5.3353 -5.2910 -5.2910 -4.5912 -4.5912 -4.5117 -4.5117 -4.4657 -4.4657 -4.4111 -4.4111 -4.3493 -4.3493 -4.2485 -4.2485 -3.7956 -3.7956 -3.7183 -3.7183 -2.4693 -2.4693 -2.1754 -2.1754 2.7853 2.7853 3.3344 3.3344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9681 0.9681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5174 0.1984 ( 7744 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1553 -8.1553 -7.8900 -7.8900 -7.8195 -7.8195 -7.0093 -7.0093 -6.9964 -6.9964 -6.8476 -6.8476 -6.8384 -6.8384 -6.7054 -6.7054 -6.7000 -6.7000 -5.3257 -5.3257 -5.3038 -5.3038 -4.5727 -4.5727 -4.5312 -4.5312 -4.4513 -4.4513 -4.4223 -4.4223 -4.3273 -4.3273 -4.2736 -4.2736 -3.7748 -3.7748 -3.7363 -3.7363 -2.3957 -2.3957 -2.2489 -2.2489 2.8920 2.8920 3.1544 3.1544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.7990-0.0000 ( 7728 PWs) bands (ev): -20.2264 -20.2264 -20.1912 -20.1912 -19.7857 -19.7857 -19.7452 -19.7452 -7.9386 -7.9386 -7.9233 -7.9233 -7.8506 -7.8506 -7.7898 -7.7898 -7.2278 -7.2278 -7.1861 -7.1861 -7.1121 -7.1121 -7.0065 -7.0065 -6.4749 -6.4749 -6.4681 -6.4681 -5.4417 -5.4417 -5.3826 -5.3826 -5.2879 -5.2879 -5.1546 -5.1546 -4.8733 -4.8733 -4.6932 -4.6932 -3.9559 -3.9559 -3.8986 -3.8986 -3.8756 -3.8756 -3.8252 -3.8252 -2.4117 -2.4117 -2.0592 -2.0592 3.9342 3.9342 4.3492 4.3492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.7990 0.1984 ( 7731 PWs) bands (ev): -20.2182 -20.2182 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9323 -7.9323 -7.9243 -7.9243 -7.8410 -7.8410 -7.8104 -7.8104 -7.2117 -7.2117 -7.1923 -7.1923 -7.0886 -7.0886 -7.0347 -7.0347 -6.4732 -6.4732 -6.4698 -6.4698 -5.4320 -5.4320 -5.4057 -5.4057 -5.2465 -5.2465 -5.1833 -5.1833 -4.8320 -4.8320 -4.7426 -4.7426 -3.9465 -3.9465 -3.9221 -3.9221 -3.8539 -3.8539 -3.8328 -3.8328 -2.3197 -2.3197 -2.1439 -2.1439 4.0190 4.0190 4.2210 4.2210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 1.0806-0.0000 ( 7738 PWs) bands (ev): -20.0214 -20.0214 -19.9889 -19.9889 -19.7594 -19.7594 -19.7240 -19.7240 -8.4484 -8.4484 -8.4111 -8.4111 -7.4072 -7.4072 -7.3506 -7.3506 -7.3119 -7.3119 -7.2498 -7.2498 -6.4071 -6.4071 -6.3119 -6.3119 -6.2911 -6.2911 -6.2829 -6.2829 -6.2388 -6.2388 -6.1439 -6.1439 -5.7276 -5.7276 -5.5509 -5.5509 -5.1208 -5.1208 -5.0697 -5.0697 -4.0859 -4.0859 -4.0277 -4.0277 -3.5223 -3.5223 -3.4724 -3.4724 -2.1573 -2.1573 -1.8681 -1.8681 5.1265 5.1265 5.2636 5.2636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 1.0806 0.1984 ( 7749 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3565 -7.3565 -7.3068 -7.3068 -7.2771 -7.2771 -6.3809 -6.3809 -6.3346 -6.3346 -6.2864 -6.2864 -6.2836 -6.2836 -6.2153 -6.2153 -6.1683 -6.1683 -5.6835 -5.6835 -5.5947 -5.5947 -5.1104 -5.1104 -5.0852 -5.0852 -4.0723 -4.0723 -4.0433 -4.0433 -3.5089 -3.5089 -3.4840 -3.4840 -2.0830 -2.0830 -1.9386 -1.9386 5.1589 5.1589 5.2273 5.2273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 1.3621-0.0000 ( 7735 PWs) bands (ev): -20.0214 -20.0214 -19.9889 -19.9889 -19.7594 -19.7594 -19.7240 -19.7240 -8.4483 -8.4483 -8.4111 -8.4111 -7.4072 -7.4072 -7.3507 -7.3507 -7.3121 -7.3121 -7.2498 -7.2498 -6.4072 -6.4072 -6.3119 -6.3119 -6.2912 -6.2912 -6.2829 -6.2829 -6.2389 -6.2389 -6.1439 -6.1439 -5.7273 -5.7273 -5.5504 -5.5504 -5.1204 -5.1204 -5.0695 -5.0695 -4.0864 -4.0864 -4.0280 -4.0280 -3.5237 -3.5237 -3.4734 -3.4734 -2.1571 -2.1571 -1.8680 -1.8680 4.8004 4.8004 5.0030 5.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 1.3621 0.1984 ( 7742 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3566 -7.3566 -7.3070 -7.3070 -7.2771 -7.2771 -6.3809 -6.3809 -6.3347 -6.3347 -6.2865 -6.2865 -6.2836 -6.2836 -6.2153 -6.2153 -6.1683 -6.1683 -5.6831 -5.6831 -5.5943 -5.5943 -5.1100 -5.1100 -5.0849 -5.0849 -4.0727 -4.0727 -4.0436 -4.0436 -3.5101 -3.5101 -3.4850 -3.4850 -2.0829 -2.0829 -1.9385 -1.9385 4.8462 4.8462 4.9470 4.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 1.6437-0.0000 ( 7739 PWs) bands (ev): -20.2264 -20.2264 -20.1912 -20.1912 -19.7857 -19.7857 -19.7453 -19.7453 -7.9385 -7.9385 -7.9233 -7.9233 -7.8506 -7.8506 -7.7899 -7.7899 -7.2282 -7.2282 -7.1866 -7.1866 -7.1125 -7.1125 -7.0066 -7.0066 -6.4751 -6.4751 -6.4684 -6.4684 -5.4400 -5.4400 -5.3807 -5.3807 -5.2879 -5.2879 -5.1546 -5.1546 -4.8730 -4.8730 -4.6931 -4.6931 -3.9573 -3.9573 -3.9008 -3.9008 -3.8782 -3.8782 -3.8282 -3.8282 -2.4112 -2.4112 -2.0592 -2.0592 3.9841 3.9841 4.2708 4.2708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 1.6437 0.1984 ( 7733 PWs) bands (ev): -20.2181 -20.2181 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9322 -7.9322 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2121 -7.2121 -7.1929 -7.1929 -7.0889 -7.0889 -7.0348 -7.0348 -6.4734 -6.4734 -6.4701 -6.4701 -5.4303 -5.4303 -5.4040 -5.4040 -5.2463 -5.2463 -5.1832 -5.1832 -4.8317 -4.8317 -4.7425 -4.7425 -3.9481 -3.9481 -3.9240 -3.9240 -3.8567 -3.8567 -3.8358 -3.8358 -2.3192 -2.3192 -2.1437 -2.1437 4.0450 4.0450 4.1861 4.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6088 0.0000 ( 7747 PWs) bands (ev): -20.5180 -20.5180 -20.4798 -20.4798 -19.8265 -19.8265 -19.7788 -19.7788 -8.1920 -8.1920 -8.1358 -8.1358 -7.9312 -7.9312 -7.7874 -7.7874 -7.0157 -7.0157 -6.9899 -6.9899 -6.8527 -6.8527 -6.8341 -6.8341 -6.7086 -6.7086 -6.6977 -6.6977 -5.3329 -5.3329 -5.2885 -5.2885 -4.5911 -4.5911 -4.5117 -4.5117 -4.4707 -4.4707 -4.4146 -4.4146 -4.3498 -4.3498 -4.2485 -4.2485 -3.7975 -3.7975 -3.7191 -3.7191 -2.4685 -2.4685 -2.1753 -2.1753 3.0402 3.0402 3.4716 3.4716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9701 0.9701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6088 0.1984 ( 7763 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1553 -8.1553 -7.8899 -7.8899 -7.8195 -7.8195 -7.0094 -7.0094 -6.9966 -6.9966 -6.8485 -6.8485 -6.8393 -6.8393 -6.7059 -6.7059 -6.7004 -6.7004 -5.3233 -5.3233 -5.3013 -5.3013 -4.5727 -4.5727 -4.5312 -4.5312 -4.4561 -4.4561 -4.4265 -4.4265 -4.3274 -4.3274 -4.2736 -4.2736 -3.7765 -3.7765 -3.7374 -3.7374 -2.3950 -2.3950 -2.2486 -2.2486 3.1282 3.1282 3.3376 3.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3273 0.0000 ( 7772 PWs) bands (ev): -20.7559 -20.7559 -20.7158 -20.7158 -19.8629 -19.8629 -19.8091 -19.8091 -8.4208 -8.4208 -8.3058 -8.3058 -8.2155 -8.2155 -8.1823 -8.1823 -6.9596 -6.9596 -6.9423 -6.9423 -6.4516 -6.4516 -6.4402 -6.4402 -6.3346 -6.3346 -6.3128 -6.3128 -5.1350 -5.1350 -5.0585 -5.0585 -5.0501 -5.0501 -4.9641 -4.9641 -4.4634 -4.4634 -4.3865 -4.3865 -4.2295 -4.2295 -3.9448 -3.9448 -3.6861 -3.6861 -3.5963 -3.5963 -1.9118 -1.9118 -1.8259 -1.8259 2.1929 2.1929 2.7825 2.7825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7408 0.7408 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3273 0.1984 ( 7760 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3886 -8.3886 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9554 -6.9554 -6.9467 -6.9467 -6.4486 -6.4486 -6.4429 -6.4429 -6.3296 -6.3296 -6.3188 -6.3188 -5.1167 -5.1167 -5.0759 -5.0759 -5.0391 -5.0391 -4.9964 -4.9964 -4.4198 -4.4198 -4.3899 -4.3899 -4.1707 -4.1707 -4.0217 -4.0217 -3.6629 -3.6629 -3.6180 -3.6180 -1.8922 -1.8922 -1.8493 -1.8493 2.3101 2.3101 2.5924 2.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3413 0.3413 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0457-0.0000 ( 7776 PWs) bands (ev): -20.8458 -20.8458 -20.8050 -20.8050 -19.8774 -19.8774 -19.8212 -19.8212 -8.5765 -8.5765 -8.4144 -8.4144 -8.2431 -8.2431 -8.2314 -8.2314 -7.0288 -7.0288 -7.0092 -7.0092 -6.2189 -6.2189 -6.2093 -6.2093 -6.0714 -6.0714 -6.0622 -6.0622 -5.5311 -5.5311 -5.4448 -5.4448 -4.8916 -4.8916 -4.6637 -4.6637 -4.5659 -4.5659 -4.2811 -4.2811 -4.2678 -4.2678 -3.9560 -3.9560 -3.6470 -3.6470 -3.5529 -3.5529 -1.5489 -1.5489 -1.5366 -1.5366 1.7832 1.7832 2.4512 2.4512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1391 0.1391 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0457 0.1984 ( 7750 PWs) bands (ev): -20.8360 -20.8360 -20.8156 -20.8156 -19.8629 -19.8629 -19.8349 -19.8349 -8.5361 -8.5361 -8.4546 -8.4546 -8.2416 -8.2416 -8.2363 -8.2363 -7.0240 -7.0240 -7.0142 -7.0142 -6.2167 -6.2167 -6.2119 -6.2119 -6.0695 -6.0695 -6.0650 -6.0650 -5.5100 -5.5100 -5.4669 -5.4669 -4.8691 -4.8691 -4.7904 -4.7904 -4.3485 -4.3485 -4.2783 -4.2783 -4.2670 -4.2670 -4.0721 -4.0721 -3.6228 -3.6228 -3.5758 -3.5758 -1.5458 -1.5458 -1.5397 -1.5397 1.9141 1.9141 2.2318 2.2318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0266 0.0266 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2359-0.0000 ( 7768 PWs) bands (ev): -20.7559 -20.7559 -20.7158 -20.7158 -19.8629 -19.8629 -19.8091 -19.8091 -8.4208 -8.4208 -8.3059 -8.3059 -8.2155 -8.2155 -8.1824 -8.1824 -6.9593 -6.9593 -6.9421 -6.9421 -6.4510 -6.4510 -6.4397 -6.4397 -6.3347 -6.3347 -6.3129 -6.3129 -5.1327 -5.1327 -5.0579 -5.0579 -5.0483 -5.0483 -4.9651 -4.9651 -4.4636 -4.4636 -4.3866 -4.3866 -4.2296 -4.2296 -3.9448 -3.9448 -3.6846 -3.6846 -3.5957 -3.5957 -1.9120 -1.9120 -1.8259 -1.8259 2.0208 2.0208 2.6584 2.6584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7193 0.7193 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2359 0.1984 ( 7752 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3887 -8.3887 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9551 -6.9551 -6.9465 -6.9465 -6.4480 -6.4480 -6.4424 -6.4424 -6.3297 -6.3297 -6.3188 -6.3188 -5.1145 -5.1145 -5.0736 -5.0736 -5.0392 -5.0392 -4.9970 -4.9970 -4.4199 -4.4199 -4.3900 -4.3900 -4.1707 -4.1707 -4.0218 -4.0218 -3.6616 -3.6616 -3.6172 -3.6172 -1.8924 -1.8924 -1.8495 -1.8495 2.1443 2.1443 2.4473 2.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3205 0.3205 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7762-0.0000 ( 7732 PWs) bands (ev): -20.2264 -20.2264 -20.1912 -20.1912 -19.7857 -19.7857 -19.7453 -19.7453 -7.9386 -7.9386 -7.9233 -7.9233 -7.8506 -7.8506 -7.7899 -7.7899 -7.2279 -7.2279 -7.1862 -7.1862 -7.1122 -7.1122 -7.0065 -7.0065 -6.4750 -6.4750 -6.4682 -6.4682 -5.4413 -5.4413 -5.3821 -5.3821 -5.2879 -5.2879 -5.1546 -5.1546 -4.8732 -4.8732 -4.6932 -4.6932 -3.9562 -3.9562 -3.8992 -3.8992 -3.8763 -3.8763 -3.8260 -3.8260 -2.4116 -2.4116 -2.0592 -2.0592 3.9463 3.9463 4.3269 4.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7762 0.1984 ( 7733 PWs) bands (ev): -20.2182 -20.2182 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9323 -7.9323 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2118 -7.2118 -7.1925 -7.1925 -7.0887 -7.0887 -7.0347 -7.0347 -6.4733 -6.4733 -6.4699 -6.4699 -5.4316 -5.4316 -5.4052 -5.4052 -5.2464 -5.2464 -5.1833 -5.1833 -4.8319 -4.8319 -4.7426 -4.7426 -3.9469 -3.9469 -3.9226 -3.9226 -3.8546 -3.8546 -3.8336 -3.8336 -2.3196 -2.3196 -2.1439 -2.1439 4.0254 4.0254 4.2115 4.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0577-0.0000 ( 7750 PWs) bands (ev): -20.0214 -20.0214 -19.9889 -19.9889 -19.7594 -19.7594 -19.7240 -19.7240 -8.4484 -8.4484 -8.4112 -8.4112 -7.4072 -7.4072 -7.3506 -7.3506 -7.3120 -7.3120 -7.2498 -7.2498 -6.4071 -6.4071 -6.3119 -6.3119 -6.2911 -6.2911 -6.2829 -6.2829 -6.2388 -6.2388 -6.1439 -6.1439 -5.7276 -5.7276 -5.5509 -5.5509 -5.1208 -5.1208 -5.0697 -5.0697 -4.0860 -4.0860 -4.0278 -4.0278 -3.5225 -3.5225 -3.4725 -3.4725 -2.1573 -2.1573 -1.8681 -1.8681 5.0372 5.0372 5.2022 5.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 1.0577 0.1984 ( 7736 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3565 -7.3565 -7.3068 -7.3068 -7.2770 -7.2770 -6.3809 -6.3809 -6.3346 -6.3346 -6.2864 -6.2864 -6.2835 -6.2835 -6.2153 -6.2153 -6.1683 -6.1683 -5.6834 -5.6834 -5.5947 -5.5947 -5.1103 -5.1103 -5.0851 -5.0851 -4.0723 -4.0723 -4.0433 -4.0433 -3.5090 -3.5090 -3.4841 -3.4841 -2.0830 -2.0830 -1.9385 -1.9385 5.0765 5.0765 5.1590 5.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 1.3393-0.0000 ( 7735 PWs) bands (ev): -20.0214 -20.0214 -19.9889 -19.9889 -19.7594 -19.7594 -19.7240 -19.7240 -8.4483 -8.4483 -8.4111 -8.4111 -7.4072 -7.4072 -7.3507 -7.3507 -7.3121 -7.3121 -7.2498 -7.2498 -6.4072 -6.4072 -6.3119 -6.3119 -6.2912 -6.2912 -6.2829 -6.2829 -6.2389 -6.2389 -6.1439 -6.1439 -5.7273 -5.7273 -5.5504 -5.5504 -5.1204 -5.1204 -5.0695 -5.0695 -4.0864 -4.0864 -4.0280 -4.0280 -3.5237 -3.5237 -3.4734 -3.4734 -2.1571 -2.1571 -1.8680 -1.8680 4.8004 4.8004 5.0030 5.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 1.3393 0.1984 ( 7742 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3566 -7.3566 -7.3070 -7.3070 -7.2771 -7.2771 -6.3809 -6.3809 -6.3347 -6.3347 -6.2865 -6.2865 -6.2836 -6.2836 -6.2153 -6.2153 -6.1683 -6.1683 -5.6831 -5.6831 -5.5943 -5.5943 -5.1100 -5.1100 -5.0849 -5.0849 -4.0727 -4.0727 -4.0436 -4.0436 -3.5101 -3.5101 -3.4850 -3.4850 -2.0829 -2.0829 -1.9385 -1.9385 4.8462 4.8462 4.9470 4.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 1.6209-0.0000 ( 7758 PWs) bands (ev): -20.2264 -20.2264 -20.1912 -20.1912 -19.7857 -19.7857 -19.7453 -19.7453 -7.9385 -7.9385 -7.9233 -7.9233 -7.8506 -7.8506 -7.7899 -7.7899 -7.2283 -7.2283 -7.1867 -7.1867 -7.1126 -7.1126 -7.0066 -7.0066 -6.4752 -6.4752 -6.4685 -6.4685 -5.4398 -5.4398 -5.3805 -5.3805 -5.2879 -5.2879 -5.1546 -5.1546 -4.8729 -4.8729 -4.6931 -4.6931 -3.9575 -3.9575 -3.9011 -3.9011 -3.8786 -3.8786 -3.8286 -3.8286 -2.4111 -2.4111 -2.0592 -2.0592 3.9916 3.9916 4.2615 4.2615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.6209 0.1984 ( 7726 PWs) bands (ev): -20.2181 -20.2181 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9322 -7.9322 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2122 -7.2122 -7.1929 -7.1929 -7.0889 -7.0889 -7.0348 -7.0348 -6.4735 -6.4735 -6.4701 -6.4701 -5.4301 -5.4301 -5.4037 -5.4037 -5.2463 -5.2463 -5.1832 -5.1832 -4.8317 -4.8317 -4.7425 -4.7425 -3.9483 -3.9483 -3.9243 -3.9243 -3.8570 -3.8570 -3.8362 -3.8362 -2.3192 -2.3192 -2.1437 -2.1437 4.0488 4.0488 4.1818 4.1818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.9024-0.0000 ( 7769 PWs) bands (ev): -20.5180 -20.5180 -20.4798 -20.4798 -19.8265 -19.8265 -19.7788 -19.7788 -8.1919 -8.1919 -8.1358 -8.1358 -7.9312 -7.9312 -7.7874 -7.7874 -7.0157 -7.0157 -6.9900 -6.9900 -6.8530 -6.8530 -6.8344 -6.8344 -6.7088 -6.7088 -6.6979 -6.6979 -5.3320 -5.3320 -5.2876 -5.2876 -4.5911 -4.5911 -4.5117 -4.5117 -4.4725 -4.4725 -4.4159 -4.4159 -4.3499 -4.3499 -4.2485 -4.2485 -3.7982 -3.7982 -3.7194 -3.7194 -2.4682 -2.4682 -2.1752 -2.1752 3.2039 3.2039 3.5418 3.5419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9707 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.9024 0.1984 ( 7760 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1818 -8.1818 -8.1553 -8.1553 -7.8899 -7.8899 -7.8194 -7.8194 -7.0095 -7.0095 -6.9966 -6.9966 -6.8488 -6.8488 -6.8395 -6.8395 -6.7060 -6.7060 -6.7005 -6.7005 -5.3224 -5.3224 -5.3004 -5.3004 -4.5727 -4.5727 -4.5313 -4.5313 -4.4577 -4.4577 -4.4279 -4.4279 -4.3275 -4.3275 -4.2736 -4.2736 -3.7771 -3.7771 -3.7378 -3.7378 -2.3948 -2.3948 -2.2484 -2.2484 3.2735 3.2735 3.4383 3.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3501 0.0000 ( 7773 PWs) bands (ev): -20.7559 -20.7559 -20.7158 -20.7158 -19.8629 -19.8629 -19.8090 -19.8090 -8.4207 -8.4207 -8.3058 -8.3058 -8.2156 -8.2156 -8.1823 -8.1823 -6.9599 -6.9599 -6.9424 -6.9424 -6.4521 -6.4521 -6.4405 -6.4405 -6.3345 -6.3345 -6.3127 -6.3127 -5.1370 -5.1370 -5.0593 -5.0593 -5.0513 -5.0513 -4.9632 -4.9632 -4.4632 -4.4632 -4.3864 -4.3864 -4.2295 -4.2295 -3.9448 -3.9448 -3.6874 -3.6874 -3.5969 -3.5969 -1.9115 -1.9115 -1.8258 -1.8258 2.4405 2.4405 2.9523 2.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7591 0.7591 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3501 0.1984 ( 7765 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3886 -8.3886 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9557 -6.9557 -6.9469 -6.9469 -6.4491 -6.4491 -6.4433 -6.4433 -6.3295 -6.3295 -6.3187 -6.3187 -5.1186 -5.1186 -5.0779 -5.0779 -5.0390 -5.0390 -4.9959 -4.9959 -4.4196 -4.4196 -4.3898 -4.3898 -4.1706 -4.1706 -4.0216 -4.0216 -3.6640 -3.6640 -3.6187 -3.6187 -1.8920 -1.8920 -1.8492 -1.8492 2.5475 2.5475 2.7953 2.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3600 0.3600 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0686-0.0000 ( 7788 PWs) bands (ev): -20.8458 -20.8458 -20.8050 -20.8050 -19.8774 -19.8774 -19.8212 -19.8212 -8.5764 -8.5764 -8.4145 -8.4145 -8.2430 -8.2430 -8.2314 -8.2314 -7.0292 -7.0292 -7.0093 -7.0093 -6.2184 -6.2184 -6.2089 -6.2089 -6.0713 -6.0713 -6.0622 -6.0622 -5.5358 -5.5358 -5.4486 -5.4486 -4.8904 -4.8904 -4.6623 -4.6623 -4.5656 -4.5656 -4.2811 -4.2811 -4.2678 -4.2678 -3.9560 -3.9560 -3.6487 -3.6487 -3.5536 -3.5536 -1.5489 -1.5489 -1.5366 -1.5366 2.0043 2.0043 2.6215 2.6215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1550 0.1550 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0686 0.1984 ( 7774 PWs) bands (ev): -20.8360 -20.8360 -20.8156 -20.8156 -19.8629 -19.8629 -19.8349 -19.8349 -8.5361 -8.5361 -8.4546 -8.4546 -8.2416 -8.2416 -8.2363 -8.2363 -7.0244 -7.0244 -7.0144 -7.0144 -6.2162 -6.2162 -6.2115 -6.2115 -6.0694 -6.0694 -6.0650 -6.0650 -5.5145 -5.5145 -5.4710 -5.4710 -4.8680 -4.8680 -4.7894 -4.7894 -4.3480 -4.3480 -4.2783 -4.2783 -4.2669 -4.2669 -4.0719 -4.0719 -3.6243 -3.6243 -3.5768 -3.5768 -1.5458 -1.5458 -1.5397 -1.5397 2.1295 2.1295 2.4259 2.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0295 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2130-0.0000 ( 7772 PWs) bands (ev): -20.7559 -20.7559 -20.7158 -20.7158 -19.8629 -19.8629 -19.8091 -19.8091 -8.4208 -8.4208 -8.3058 -8.3058 -8.2155 -8.2155 -8.1823 -8.1823 -6.9596 -6.9596 -6.9423 -6.9423 -6.4516 -6.4516 -6.4402 -6.4402 -6.3346 -6.3346 -6.3128 -6.3128 -5.1350 -5.1350 -5.0585 -5.0585 -5.0501 -5.0501 -4.9641 -4.9641 -4.4634 -4.4634 -4.3865 -4.3865 -4.2295 -4.2295 -3.9448 -3.9448 -3.6861 -3.6861 -3.5963 -3.5963 -1.9118 -1.9118 -1.8259 -1.8259 2.1929 2.1929 2.7825 2.7825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7408 0.7408 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2130 0.1984 ( 7760 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3886 -8.3886 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9554 -6.9554 -6.9467 -6.9467 -6.4486 -6.4486 -6.4429 -6.4429 -6.3296 -6.3296 -6.3188 -6.3188 -5.1167 -5.1167 -5.0759 -5.0759 -5.0391 -5.0391 -4.9964 -4.9964 -4.4198 -4.4198 -4.3899 -4.3899 -4.1707 -4.1707 -4.0217 -4.0217 -3.6629 -3.6629 -3.6180 -3.6180 -1.8922 -1.8922 -1.8493 -1.8493 2.3101 2.3101 2.5924 2.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3413 0.3413 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4946-0.0000 ( 7743 PWs) bands (ev): -20.5180 -20.5180 -20.4798 -20.4798 -19.8265 -19.8265 -19.7788 -19.7788 -8.1920 -8.1920 -8.1358 -8.1358 -7.9312 -7.9312 -7.7873 -7.7873 -7.0156 -7.0156 -6.9898 -6.9898 -6.8521 -6.8521 -6.8337 -6.8337 -6.7084 -6.7084 -6.6976 -6.6976 -5.3342 -5.3342 -5.2898 -5.2898 -4.5912 -4.5912 -4.5117 -4.5117 -4.4680 -4.4680 -4.4127 -4.4127 -4.3495 -4.3495 -4.2485 -4.2485 -3.7965 -3.7965 -3.7187 -3.7187 -2.4689 -2.4689 -2.1753 -2.1753 2.8861 2.8861 3.3911 3.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9690 0.9690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4946 0.1984 ( 7744 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1553 -8.1553 -7.8899 -7.8899 -7.8195 -7.8195 -7.0094 -7.0094 -6.9965 -6.9965 -6.8480 -6.8480 -6.8388 -6.8388 -6.7056 -6.7056 -6.7002 -6.7002 -5.3246 -5.3246 -5.3026 -5.3026 -4.5727 -4.5727 -4.5312 -4.5312 -4.4535 -4.4535 -4.4242 -4.4242 -4.3274 -4.3274 -4.2736 -4.2736 -3.7756 -3.7756 -3.7368 -3.7368 -2.3954 -2.3954 -2.2487 -2.2487 2.9862 2.9862 3.2290 3.2290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.0349-0.0000 ( 7739 PWs) bands (ev): -20.0214 -20.0214 -19.9889 -19.9889 -19.7594 -19.7594 -19.7240 -19.7240 -8.4483 -8.4483 -8.4111 -8.4111 -7.4072 -7.4072 -7.3506 -7.3506 -7.3120 -7.3120 -7.2499 -7.2499 -6.4071 -6.4071 -6.3118 -6.3118 -6.2911 -6.2911 -6.2829 -6.2829 -6.2389 -6.2389 -6.1439 -6.1439 -5.7275 -5.7275 -5.5507 -5.5507 -5.1207 -5.1207 -5.0696 -5.0696 -4.0861 -4.0861 -4.0278 -4.0278 -3.5229 -3.5229 -3.4728 -3.4728 -2.1572 -2.1572 -1.8681 -1.8681 4.9221 4.9221 5.1099 5.1099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 1.0349 0.1984 ( 7739 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3565 -7.3565 -7.3069 -7.3069 -7.2770 -7.2770 -6.3809 -6.3809 -6.3347 -6.3347 -6.2865 -6.2865 -6.2835 -6.2835 -6.2153 -6.2153 -6.1683 -6.1683 -5.6833 -5.6833 -5.5945 -5.5945 -5.1102 -5.1102 -5.0851 -5.0851 -4.0725 -4.0725 -4.0434 -4.0434 -3.5094 -3.5094 -3.4844 -3.4844 -2.0829 -2.0829 -1.9385 -1.9385 4.9655 4.9655 5.0591 5.0591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 1.3164-0.0000 ( 7740 PWs) bands (ev): -20.0214 -20.0214 -19.9889 -19.9889 -19.7594 -19.7594 -19.7240 -19.7240 -8.4483 -8.4483 -8.4111 -8.4111 -7.4072 -7.4072 -7.3507 -7.3507 -7.3121 -7.3121 -7.2498 -7.2498 -6.4071 -6.4071 -6.3119 -6.3119 -6.2911 -6.2911 -6.2829 -6.2829 -6.2389 -6.2389 -6.1439 -6.1439 -5.7274 -5.7274 -5.5505 -5.5505 -5.1205 -5.1205 -5.0695 -5.0695 -4.0863 -4.0863 -4.0279 -4.0279 -3.5234 -3.5234 -3.4732 -3.4732 -2.1572 -2.1572 -1.8681 -1.8681 4.8410 4.8410 5.0395 5.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 1.3164 0.1984 ( 7742 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3566 -7.3566 -7.3069 -7.3069 -7.2771 -7.2771 -6.3809 -6.3809 -6.3347 -6.3347 -6.2865 -6.2865 -6.2836 -6.2836 -6.2153 -6.2153 -6.1683 -6.1683 -5.6832 -5.6832 -5.5944 -5.5944 -5.1101 -5.1101 -5.0850 -5.0850 -4.0726 -4.0726 -4.0436 -4.0436 -3.5098 -3.5098 -3.4848 -3.4848 -2.0829 -2.0829 -1.9385 -1.9385 4.8862 4.8862 4.9850 4.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 1.5980-0.0000 ( 7739 PWs) bands (ev): -20.2264 -20.2264 -20.1912 -20.1912 -19.7857 -19.7857 -19.7453 -19.7453 -7.9385 -7.9385 -7.9233 -7.9233 -7.8506 -7.8506 -7.7899 -7.7899 -7.2282 -7.2282 -7.1866 -7.1866 -7.1125 -7.1125 -7.0066 -7.0066 -6.4751 -6.4751 -6.4684 -6.4684 -5.4400 -5.4400 -5.3807 -5.3807 -5.2879 -5.2879 -5.1546 -5.1546 -4.8730 -4.8730 -4.6931 -4.6931 -3.9573 -3.9573 -3.9008 -3.9008 -3.8782 -3.8782 -3.8282 -3.8282 -2.4112 -2.4112 -2.0592 -2.0592 3.9841 3.9841 4.2708 4.2708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.5980 0.1984 ( 7733 PWs) bands (ev): -20.2181 -20.2181 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9322 -7.9322 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2121 -7.2121 -7.1929 -7.1929 -7.0889 -7.0889 -7.0348 -7.0348 -6.4734 -6.4734 -6.4701 -6.4701 -5.4303 -5.4303 -5.4040 -5.4040 -5.2463 -5.2463 -5.1832 -5.1832 -4.8317 -4.8317 -4.7425 -4.7425 -3.9481 -3.9481 -3.9240 -3.9240 -3.8567 -3.8567 -3.8358 -3.8358 -2.3192 -2.3192 -2.1437 -2.1437 4.0450 4.0450 4.1861 4.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.8796-0.0000 ( 7769 PWs) bands (ev): -20.5180 -20.5180 -20.4798 -20.4798 -19.8265 -19.8265 -19.7788 -19.7788 -8.1919 -8.1919 -8.1358 -8.1358 -7.9312 -7.9312 -7.7874 -7.7874 -7.0157 -7.0157 -6.9900 -6.9900 -6.8530 -6.8530 -6.8344 -6.8344 -6.7088 -6.7088 -6.6979 -6.6979 -5.3320 -5.3320 -5.2876 -5.2876 -4.5911 -4.5911 -4.5117 -4.5117 -4.4725 -4.4725 -4.4159 -4.4159 -4.3499 -4.3499 -4.2485 -4.2485 -3.7982 -3.7982 -3.7194 -3.7194 -2.4682 -2.4682 -2.1752 -2.1752 3.2039 3.2039 3.5419 3.5419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9707 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.8796 0.1984 ( 7760 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1818 -8.1818 -8.1553 -8.1553 -7.8899 -7.8899 -7.8194 -7.8194 -7.0095 -7.0095 -6.9966 -6.9966 -6.8488 -6.8488 -6.8395 -6.8395 -6.7060 -6.7060 -6.7005 -6.7005 -5.3224 -5.3224 -5.3004 -5.3004 -4.5727 -4.5727 -4.5313 -4.5313 -4.4577 -4.4577 -4.4279 -4.4279 -4.3275 -4.3275 -4.2736 -4.2736 -3.7771 -3.7771 -3.7378 -3.7378 -2.3948 -2.3948 -2.2484 -2.2484 3.2735 3.2735 3.4383 3.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 2.1612-0.0000 ( 7756 PWs) bands (ev): -20.7559 -20.7559 -20.7158 -20.7158 -19.8629 -19.8629 -19.8090 -19.8090 -8.4207 -8.4207 -8.3058 -8.3058 -8.2156 -8.2156 -8.1823 -8.1823 -6.9600 -6.9600 -6.9424 -6.9424 -6.4523 -6.4523 -6.4406 -6.4406 -6.3345 -6.3345 -6.3126 -6.3126 -5.1378 -5.1378 -5.0596 -5.0596 -5.0517 -5.0517 -4.9629 -4.9629 -4.4631 -4.4631 -4.3864 -4.3864 -4.2295 -4.2295 -3.9448 -3.9448 -3.6879 -3.6879 -3.5971 -3.5971 -1.9114 -1.9114 -1.8258 -1.8258 2.7410 2.7410 2.7624 2.7624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7656 0.7656 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 2.1612 0.1984 ( 7758 PWs) bands (ev): -20.7463 -20.7463 -20.7262 -20.7262 -19.8490 -19.8490 -19.8221 -19.8221 -8.3886 -8.3886 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9558 -6.9558 -6.9470 -6.9470 -6.4492 -6.4492 -6.4434 -6.4434 -6.3295 -6.3295 -6.3187 -6.3187 -5.1194 -5.1194 -5.0786 -5.0786 -5.0389 -5.0389 -4.9956 -4.9956 -4.4195 -4.4195 -4.3897 -4.3897 -4.1705 -4.1705 -4.0216 -4.0216 -3.6644 -3.6644 -3.6190 -3.6190 -1.8919 -1.8919 -1.8492 -1.8492 2.8088 2.8088 2.8887 2.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3673 0.3673 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0914-0.0000 ( 7780 PWs) bands (ev): -20.8457 -20.8457 -20.8050 -20.8050 -19.8774 -19.8774 -19.8212 -19.8212 -8.5764 -8.5764 -8.4145 -8.4145 -8.2429 -8.2429 -8.2314 -8.2314 -7.0294 -7.0294 -7.0094 -7.0094 -6.2181 -6.2181 -6.2086 -6.2086 -6.0712 -6.0712 -6.0621 -6.0621 -5.5389 -5.5389 -5.4511 -5.4511 -4.8897 -4.8897 -4.6614 -4.6614 -4.5654 -4.5654 -4.2811 -4.2811 -4.2678 -4.2678 -3.9560 -3.9560 -3.6498 -3.6498 -3.5541 -3.5541 -1.5489 -1.5489 -1.5366 -1.5366 2.2905 2.2905 2.6893 2.6893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1660 0.1660 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0914 0.1984 ( 7791 PWs) bands (ev): -20.8360 -20.8360 -20.8156 -20.8156 -19.8629 -19.8629 -19.8348 -19.8348 -8.5361 -8.5361 -8.4546 -8.4546 -8.2416 -8.2416 -8.2363 -8.2363 -7.0246 -7.0246 -7.0146 -7.0146 -6.2159 -6.2159 -6.2112 -6.2112 -6.0694 -6.0694 -6.0649 -6.0649 -5.5174 -5.5174 -5.4736 -5.4736 -4.8673 -4.8673 -4.7887 -4.7887 -4.3477 -4.3477 -4.2783 -4.2783 -4.2669 -4.2669 -4.0718 -4.0718 -3.6252 -3.6252 -3.5774 -3.5774 -1.5458 -1.5458 -1.5397 -1.5397 2.4133 2.4133 2.6826 2.6826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0316 0.0316 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1902-0.0000 ( 7773 PWs) bands (ev): -20.7559 -20.7559 -20.7158 -20.7158 -19.8629 -19.8629 -19.8090 -19.8090 -8.4207 -8.4207 -8.3058 -8.3058 -8.2156 -8.2156 -8.1823 -8.1823 -6.9599 -6.9599 -6.9424 -6.9424 -6.4521 -6.4521 -6.4405 -6.4405 -6.3345 -6.3345 -6.3127 -6.3127 -5.1370 -5.1370 -5.0593 -5.0593 -5.0513 -5.0513 -4.9632 -4.9632 -4.4632 -4.4632 -4.3864 -4.3864 -4.2295 -4.2295 -3.9448 -3.9448 -3.6874 -3.6874 -3.5969 -3.5969 -1.9115 -1.9115 -1.8258 -1.8258 2.4405 2.4405 2.9523 2.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7591 0.7591 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1902 0.1984 ( 7765 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3886 -8.3886 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9557 -6.9557 -6.9469 -6.9469 -6.4491 -6.4491 -6.4433 -6.4433 -6.3295 -6.3295 -6.3187 -6.3187 -5.1186 -5.1186 -5.0779 -5.0779 -5.0390 -5.0390 -4.9959 -4.9959 -4.4196 -4.4196 -4.3898 -4.3898 -4.1706 -4.1706 -4.0217 -4.0217 -3.6640 -3.6640 -3.6187 -3.6187 -1.8920 -1.8920 -1.8492 -1.8492 2.5475 2.5475 2.7953 2.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3600 0.3600 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4717-0.0000 ( 7747 PWs) bands (ev): -20.5180 -20.5180 -20.4798 -20.4798 -19.8265 -19.8265 -19.7788 -19.7788 -8.1920 -8.1920 -8.1358 -8.1358 -7.9312 -7.9312 -7.7874 -7.7874 -7.0157 -7.0157 -6.9899 -6.9899 -6.8527 -6.8527 -6.8341 -6.8341 -6.7086 -6.7086 -6.6977 -6.6977 -5.3329 -5.3329 -5.2885 -5.2885 -4.5911 -4.5911 -4.5117 -4.5117 -4.4707 -4.4707 -4.4146 -4.4146 -4.3498 -4.3498 -4.2485 -4.2485 -3.7975 -3.7975 -3.7191 -3.7191 -2.4685 -2.4685 -2.1753 -2.1753 3.0402 3.0402 3.4716 3.4716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9701 0.9701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4717 0.1984 ( 7763 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1553 -8.1553 -7.8899 -7.8899 -7.8195 -7.8195 -7.0094 -7.0094 -6.9966 -6.9966 -6.8485 -6.8485 -6.8393 -6.8393 -6.7059 -6.7059 -6.7004 -6.7004 -5.3233 -5.3233 -5.3013 -5.3013 -4.5727 -4.5727 -4.5312 -4.5312 -4.4561 -4.4561 -4.4265 -4.4265 -4.3274 -4.3274 -4.2736 -4.2736 -3.7765 -3.7765 -3.7374 -3.7374 -2.3950 -2.3950 -2.2486 -2.2486 3.1282 3.1282 3.3376 3.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.7533-0.0000 ( 7726 PWs) bands (ev): -20.2264 -20.2264 -20.1912 -20.1912 -19.7857 -19.7857 -19.7453 -19.7453 -7.9386 -7.9386 -7.9233 -7.9233 -7.8506 -7.8506 -7.7899 -7.7899 -7.2280 -7.2280 -7.1864 -7.1864 -7.1123 -7.1123 -7.0066 -7.0066 -6.4750 -6.4750 -6.4683 -6.4683 -5.4406 -5.4406 -5.3813 -5.3813 -5.2879 -5.2879 -5.1546 -5.1546 -4.8731 -4.8731 -4.6931 -4.6931 -3.9568 -3.9568 -3.9000 -3.9000 -3.8773 -3.8773 -3.8271 -3.8271 -2.4114 -2.4114 -2.0592 -2.0592 3.9657 3.9657 4.2957 4.2957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.7533 0.1984 ( 7734 PWs) bands (ev): -20.2182 -20.2182 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9323 -7.9323 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2120 -7.2120 -7.1927 -7.1927 -7.0888 -7.0888 -7.0348 -7.0348 -6.4734 -6.4734 -6.4700 -6.4700 -5.4309 -5.4309 -5.4045 -5.4045 -5.2464 -5.2464 -5.1833 -5.1833 -4.8318 -4.8318 -4.7426 -4.7426 -3.9476 -3.9476 -3.9233 -3.9233 -3.8557 -3.8557 -3.8348 -3.8348 -2.3194 -2.3194 -2.1438 -2.1438 4.0355 4.0355 4.1976 4.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2816 0.1984 ( 7749 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3887 -8.3887 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9549 -6.9549 -6.9464 -6.9464 -6.4477 -6.4477 -6.4421 -6.4421 -6.3298 -6.3298 -6.3189 -6.3189 -5.1130 -5.1130 -5.0722 -5.0722 -5.0393 -5.0393 -4.9975 -4.9975 -4.4201 -4.4201 -4.3900 -4.3900 -4.1708 -4.1708 -4.0218 -4.0218 -3.6608 -3.6608 -3.6166 -3.6166 -1.8926 -1.8926 -1.8496 -1.8496 2.0592 2.0592 2.3723 2.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3073 0.3073 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5631 0.1984 ( 7744 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1553 -8.1553 -7.8900 -7.8900 -7.8195 -7.8195 -7.0093 -7.0093 -6.9964 -6.9964 -6.8476 -6.8476 -6.8384 -6.8384 -6.7054 -6.7054 -6.7000 -6.7000 -5.3257 -5.3257 -5.3038 -5.3038 -4.5727 -4.5727 -4.5313 -4.5313 -4.4513 -4.4513 -4.4223 -4.4223 -4.3273 -4.3273 -4.2736 -4.2736 -3.7748 -3.7748 -3.7363 -3.7363 -2.3957 -2.3957 -2.2489 -2.2489 2.8920 2.8920 3.1544 3.1544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8447 0.1984 ( 7733 PWs) bands (ev): -20.2182 -20.2182 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9323 -7.9323 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2118 -7.2118 -7.1925 -7.1925 -7.0887 -7.0887 -7.0347 -7.0347 -6.4733 -6.4733 -6.4699 -6.4699 -5.4316 -5.4316 -5.4052 -5.4052 -5.2464 -5.2464 -5.1833 -5.1833 -4.8319 -4.8319 -4.7426 -4.7426 -3.9469 -3.9469 -3.9226 -3.9226 -3.8546 -3.8546 -3.8336 -3.8336 -2.3196 -2.3196 -2.1439 -2.1439 4.0254 4.0254 4.2115 4.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.1263 0.1984 ( 7739 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3565 -7.3565 -7.3069 -7.3069 -7.2770 -7.2770 -6.3809 -6.3809 -6.3347 -6.3347 -6.2865 -6.2865 -6.2835 -6.2835 -6.2153 -6.2153 -6.1683 -6.1683 -5.6833 -5.6833 -5.5945 -5.5945 -5.1102 -5.1102 -5.0851 -5.0851 -4.0725 -4.0725 -4.0434 -4.0434 -3.5094 -3.5094 -3.4844 -3.4844 -2.0829 -2.0829 -1.9385 -1.9385 4.9655 4.9655 5.0591 5.0591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1111-0.2587 0.1984 ( 7749 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3887 -8.3887 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9549 -6.9549 -6.9464 -6.9464 -6.4477 -6.4477 -6.4421 -6.4421 -6.3298 -6.3298 -6.3189 -6.3189 -5.1130 -5.1130 -5.0722 -5.0722 -5.0393 -5.0393 -4.9975 -4.9975 -4.4201 -4.4201 -4.3900 -4.3900 -4.1708 -4.1708 -4.0218 -4.0218 -3.6608 -3.6608 -3.6166 -3.6166 -1.8926 -1.8926 -1.8496 -1.8496 2.0592 2.0592 2.3723 2.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3073 0.3073 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.5403 0.1984 ( 7731 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1552 -8.1552 -7.8899 -7.8899 -7.8194 -7.8194 -7.0093 -7.0093 -6.9964 -6.9964 -6.8474 -6.8474 -6.8383 -6.8383 -6.7053 -6.7053 -6.6999 -6.6999 -5.3262 -5.3262 -5.3042 -5.3042 -4.5727 -4.5727 -4.5312 -4.5312 -4.4504 -4.4504 -4.4215 -4.4215 -4.3273 -4.3273 -4.2736 -4.2736 -3.7745 -3.7745 -3.7361 -3.7361 -2.3958 -2.3958 -2.2489 -2.2489 2.8594 2.8594 3.1282 3.1282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.8219 0.1984 ( 7731 PWs) bands (ev): -20.2182 -20.2182 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9323 -7.9323 -7.9243 -7.9243 -7.8410 -7.8410 -7.8104 -7.8104 -7.2117 -7.2117 -7.1923 -7.1923 -7.0886 -7.0886 -7.0347 -7.0347 -6.4732 -6.4732 -6.4698 -6.4698 -5.4320 -5.4320 -5.4057 -5.4057 -5.2465 -5.2465 -5.1833 -5.1833 -4.8320 -4.8320 -4.7426 -4.7426 -3.9465 -3.9465 -3.9221 -3.9221 -3.8539 -3.8539 -3.8328 -3.8328 -2.3197 -2.3197 -2.1439 -2.1439 4.0190 4.0190 4.2210 4.2210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-1.1034 0.1984 ( 7736 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3565 -7.3565 -7.3068 -7.3068 -7.2770 -7.2770 -6.3809 -6.3809 -6.3346 -6.3346 -6.2864 -6.2864 -6.2835 -6.2835 -6.2153 -6.2153 -6.1683 -6.1683 -5.6834 -5.6834 -5.5947 -5.5947 -5.1103 -5.1103 -5.0851 -5.0851 -4.0723 -4.0723 -4.0433 -4.0433 -3.5090 -3.5090 -3.4841 -3.4841 -2.0830 -2.0830 -1.9385 -1.9385 5.0765 5.0765 5.1590 5.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1111-1.3850 0.1984 ( 7742 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3566 -7.3566 -7.3069 -7.3069 -7.2771 -7.2771 -6.3809 -6.3809 -6.3347 -6.3347 -6.2865 -6.2865 -6.2836 -6.2836 -6.2153 -6.2153 -6.1683 -6.1683 -5.6832 -5.6832 -5.5944 -5.5944 -5.1101 -5.1101 -5.0850 -5.0850 -4.0726 -4.0726 -4.0436 -4.0436 -3.5098 -3.5098 -3.4848 -3.4848 -2.0829 -2.0829 -1.9385 -1.9385 4.8862 4.8862 4.9850 4.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1111 0.8676 0.1984 ( 7734 PWs) bands (ev): -20.2182 -20.2182 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9323 -7.9323 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2120 -7.2120 -7.1927 -7.1927 -7.0888 -7.0888 -7.0348 -7.0348 -6.4734 -6.4734 -6.4700 -6.4700 -5.4309 -5.4309 -5.4045 -5.4045 -5.2464 -5.2464 -5.1833 -5.1833 -4.8318 -4.8318 -4.7426 -4.7426 -3.9476 -3.9476 -3.9233 -3.9233 -3.8557 -3.8557 -3.8348 -3.8348 -2.3194 -2.3194 -2.1438 -2.1438 4.0355 4.0355 4.1976 4.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.5860 0.1984 ( 7744 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1553 -8.1553 -7.8899 -7.8899 -7.8195 -7.8195 -7.0094 -7.0094 -6.9965 -6.9965 -6.8480 -6.8480 -6.8388 -6.8388 -6.7056 -6.7056 -6.7002 -6.7002 -5.3246 -5.3246 -5.3026 -5.3026 -4.5727 -4.5727 -4.5312 -4.5312 -4.4535 -4.4535 -4.4242 -4.4242 -4.3274 -4.3274 -4.2736 -4.2736 -3.7756 -3.7756 -3.7368 -3.7368 -2.3954 -2.3954 -2.2487 -2.2487 2.9862 2.9862 3.2290 3.2290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3044 0.1984 ( 7752 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3887 -8.3887 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9551 -6.9551 -6.9465 -6.9465 -6.4480 -6.4480 -6.4424 -6.4424 -6.3297 -6.3297 -6.3188 -6.3188 -5.1145 -5.1145 -5.0736 -5.0736 -5.0392 -5.0392 -4.9970 -4.9970 -4.4199 -4.4199 -4.3900 -4.3900 -4.1707 -4.1707 -4.0218 -4.0218 -3.6616 -3.6616 -3.6172 -3.6172 -1.8924 -1.8924 -1.8495 -1.8495 2.1443 2.1443 2.4473 2.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3205 0.3205 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.0229 0.1984 ( 7742 PWs) bands (ev): -20.8360 -20.8360 -20.8156 -20.8156 -19.8629 -19.8629 -19.8349 -19.8349 -8.5361 -8.5361 -8.4546 -8.4546 -8.2416 -8.2416 -8.2363 -8.2363 -7.0237 -7.0237 -7.0140 -7.0140 -6.2171 -6.2171 -6.2123 -6.2123 -6.0696 -6.0696 -6.0651 -6.0651 -5.5060 -5.5060 -5.4633 -5.4633 -4.8701 -4.8701 -4.7914 -4.7914 -4.3489 -4.3489 -4.2783 -4.2783 -4.2670 -4.2670 -4.0723 -4.0723 -3.6216 -3.6216 -3.5750 -3.5750 -1.5458 -1.5458 -1.5397 -1.5397 1.7803 1.7803 2.1111 2.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.7990 0.1984 ( 7731 PWs) bands (ev): -20.2182 -20.2182 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9323 -7.9323 -7.9243 -7.9243 -7.8410 -7.8410 -7.8104 -7.8104 -7.2117 -7.2117 -7.1923 -7.1923 -7.0886 -7.0886 -7.0347 -7.0347 -6.4732 -6.4732 -6.4698 -6.4698 -5.4320 -5.4320 -5.4057 -5.4057 -5.2465 -5.2465 -5.1833 -5.1833 -4.8320 -4.8320 -4.7426 -4.7426 -3.9465 -3.9465 -3.9221 -3.9221 -3.8539 -3.8539 -3.8328 -3.8328 -2.3197 -2.3197 -2.1439 -2.1439 4.0190 4.0190 4.2210 4.2210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-1.0806 0.1984 ( 7749 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3565 -7.3565 -7.3068 -7.3068 -7.2771 -7.2771 -6.3809 -6.3809 -6.3346 -6.3346 -6.2864 -6.2864 -6.2836 -6.2836 -6.2153 -6.2153 -6.1683 -6.1683 -5.6835 -5.6835 -5.5947 -5.5947 -5.1104 -5.1104 -5.0852 -5.0852 -4.0723 -4.0723 -4.0433 -4.0433 -3.5089 -3.5089 -3.4840 -3.4840 -2.0830 -2.0830 -1.9386 -1.9386 5.1589 5.1589 5.2273 5.2273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2222-1.3621 0.1984 ( 7742 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3566 -7.3566 -7.3070 -7.3070 -7.2771 -7.2771 -6.3809 -6.3809 -6.3347 -6.3347 -6.2865 -6.2865 -6.2836 -6.2836 -6.2153 -6.2153 -6.1683 -6.1683 -5.6831 -5.6831 -5.5943 -5.5943 -5.1100 -5.1100 -5.0849 -5.0849 -4.0727 -4.0727 -4.0436 -4.0436 -3.5101 -3.5101 -3.4850 -3.4850 -2.0829 -2.0829 -1.9385 -1.9385 4.8462 4.8462 4.9470 4.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2222-1.6437 0.1984 ( 7733 PWs) bands (ev): -20.2181 -20.2181 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9322 -7.9322 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2121 -7.2121 -7.1929 -7.1929 -7.0889 -7.0889 -7.0348 -7.0348 -6.4734 -6.4734 -6.4701 -6.4701 -5.4303 -5.4303 -5.4040 -5.4040 -5.2463 -5.2463 -5.1832 -5.1832 -4.8317 -4.8317 -4.7425 -4.7425 -3.9481 -3.9481 -3.9240 -3.9240 -3.8567 -3.8567 -3.8358 -3.8358 -2.3192 -2.3192 -2.1437 -2.1437 4.0450 4.0450 4.1861 4.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.6088 0.1984 ( 7763 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1553 -8.1553 -7.8899 -7.8899 -7.8195 -7.8195 -7.0094 -7.0094 -6.9966 -6.9966 -6.8485 -6.8485 -6.8393 -6.8393 -6.7059 -6.7059 -6.7004 -6.7004 -5.3233 -5.3233 -5.3013 -5.3013 -4.5727 -4.5727 -4.5312 -4.5312 -4.4561 -4.4561 -4.4265 -4.4265 -4.3274 -4.3274 -4.2736 -4.2736 -3.7765 -3.7765 -3.7374 -3.7374 -2.3950 -2.3950 -2.2486 -2.2486 3.1282 3.1282 3.3376 3.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.3273 0.1984 ( 7760 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3886 -8.3886 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9554 -6.9554 -6.9467 -6.9467 -6.4486 -6.4486 -6.4429 -6.4429 -6.3296 -6.3296 -6.3188 -6.3188 -5.1167 -5.1167 -5.0759 -5.0759 -5.0391 -5.0391 -4.9964 -4.9964 -4.4198 -4.4198 -4.3899 -4.3899 -4.1707 -4.1707 -4.0217 -4.0217 -3.6629 -3.6629 -3.6180 -3.6180 -1.8922 -1.8922 -1.8493 -1.8493 2.3101 2.3101 2.5924 2.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3413 0.3413 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.0457 0.1984 ( 7750 PWs) bands (ev): -20.8360 -20.8360 -20.8156 -20.8156 -19.8629 -19.8629 -19.8349 -19.8349 -8.5361 -8.5361 -8.4546 -8.4546 -8.2416 -8.2416 -8.2363 -8.2363 -7.0240 -7.0240 -7.0142 -7.0142 -6.2167 -6.2167 -6.2119 -6.2119 -6.0695 -6.0695 -6.0650 -6.0650 -5.5100 -5.5100 -5.4669 -5.4669 -4.8691 -4.8691 -4.7904 -4.7904 -4.3485 -4.3485 -4.2783 -4.2783 -4.2670 -4.2670 -4.0721 -4.0721 -3.6228 -3.6228 -3.5758 -3.5758 -1.5458 -1.5458 -1.5397 -1.5397 1.9141 1.9141 2.2318 2.2318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0266 0.0266 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.2359 0.1984 ( 7752 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3887 -8.3887 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9551 -6.9551 -6.9465 -6.9465 -6.4480 -6.4480 -6.4424 -6.4424 -6.3297 -6.3297 -6.3188 -6.3188 -5.1145 -5.1145 -5.0736 -5.0736 -5.0392 -5.0392 -4.9970 -4.9970 -4.4199 -4.4199 -4.3900 -4.3900 -4.1707 -4.1707 -4.0218 -4.0218 -3.6616 -3.6616 -3.6172 -3.6172 -1.8924 -1.8924 -1.8495 -1.8495 2.1443 2.1443 2.4473 2.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3205 0.3205 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7762 0.1984 ( 7733 PWs) bands (ev): -20.2182 -20.2182 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9323 -7.9323 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2118 -7.2118 -7.1925 -7.1925 -7.0887 -7.0887 -7.0347 -7.0347 -6.4733 -6.4733 -6.4699 -6.4699 -5.4316 -5.4316 -5.4052 -5.4052 -5.2464 -5.2464 -5.1833 -5.1833 -4.8319 -4.8319 -4.7426 -4.7426 -3.9469 -3.9469 -3.9226 -3.9226 -3.8546 -3.8546 -3.8336 -3.8336 -2.3196 -2.3196 -2.1439 -2.1439 4.0254 4.0254 4.2115 4.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.0577 0.1984 ( 7736 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3565 -7.3565 -7.3068 -7.3068 -7.2770 -7.2770 -6.3809 -6.3809 -6.3346 -6.3346 -6.2864 -6.2864 -6.2835 -6.2835 -6.2153 -6.2153 -6.1683 -6.1683 -5.6834 -5.6834 -5.5947 -5.5947 -5.1103 -5.1103 -5.0851 -5.0851 -4.0723 -4.0723 -4.0433 -4.0433 -3.5090 -3.5090 -3.4841 -3.4841 -2.0830 -2.0830 -1.9385 -1.9385 5.0765 5.0765 5.1590 5.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-1.3393 0.1984 ( 7742 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3566 -7.3566 -7.3070 -7.3070 -7.2771 -7.2771 -6.3809 -6.3809 -6.3347 -6.3347 -6.2865 -6.2865 -6.2836 -6.2836 -6.2153 -6.2153 -6.1683 -6.1683 -5.6831 -5.6831 -5.5943 -5.5943 -5.1100 -5.1100 -5.0849 -5.0849 -4.0727 -4.0727 -4.0436 -4.0436 -3.5101 -3.5101 -3.4850 -3.4850 -2.0829 -2.0829 -1.9385 -1.9385 4.8462 4.8462 4.9470 4.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-1.6209 0.1984 ( 7726 PWs) bands (ev): -20.2181 -20.2181 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9322 -7.9322 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2122 -7.2122 -7.1929 -7.1929 -7.0889 -7.0889 -7.0348 -7.0348 -6.4735 -6.4735 -6.4701 -6.4701 -5.4301 -5.4301 -5.4037 -5.4037 -5.2463 -5.2463 -5.1832 -5.1832 -4.8317 -4.8317 -4.7425 -4.7425 -3.9483 -3.9483 -3.9243 -3.9243 -3.8570 -3.8570 -3.8362 -3.8362 -2.3192 -2.3192 -2.1437 -2.1437 4.0488 4.0488 4.1818 4.1818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.9024 0.1984 ( 7760 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1818 -8.1818 -8.1553 -8.1553 -7.8899 -7.8899 -7.8194 -7.8194 -7.0095 -7.0095 -6.9966 -6.9966 -6.8488 -6.8488 -6.8395 -6.8395 -6.7060 -6.7060 -6.7005 -6.7005 -5.3224 -5.3224 -5.3004 -5.3004 -4.5727 -4.5727 -4.5313 -4.5313 -4.4577 -4.4577 -4.4279 -4.4279 -4.3275 -4.3275 -4.2736 -4.2736 -3.7771 -3.7771 -3.7378 -3.7378 -2.3948 -2.3948 -2.2484 -2.2484 3.2735 3.2735 3.4383 3.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3501 0.1984 ( 7765 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3886 -8.3886 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9557 -6.9557 -6.9469 -6.9469 -6.4491 -6.4491 -6.4433 -6.4433 -6.3295 -6.3295 -6.3187 -6.3187 -5.1186 -5.1186 -5.0779 -5.0779 -5.0390 -5.0390 -4.9959 -4.9959 -4.4196 -4.4196 -4.3898 -4.3898 -4.1706 -4.1706 -4.0217 -4.0217 -3.6640 -3.6640 -3.6187 -3.6187 -1.8920 -1.8920 -1.8492 -1.8492 2.5475 2.5475 2.7953 2.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3600 0.3600 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0686 0.1984 ( 7774 PWs) bands (ev): -20.8360 -20.8360 -20.8156 -20.8156 -19.8629 -19.8629 -19.8349 -19.8349 -8.5361 -8.5361 -8.4546 -8.4546 -8.2416 -8.2416 -8.2363 -8.2363 -7.0244 -7.0244 -7.0144 -7.0144 -6.2162 -6.2162 -6.2115 -6.2115 -6.0694 -6.0694 -6.0650 -6.0650 -5.5145 -5.5145 -5.4710 -5.4710 -4.8680 -4.8680 -4.7894 -4.7894 -4.3480 -4.3480 -4.2783 -4.2783 -4.2669 -4.2669 -4.0719 -4.0719 -3.6243 -3.6243 -3.5768 -3.5768 -1.5458 -1.5458 -1.5397 -1.5397 2.1295 2.1295 2.4259 2.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0295 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2130 0.1984 ( 7760 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3886 -8.3886 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9554 -6.9554 -6.9467 -6.9467 -6.4486 -6.4486 -6.4429 -6.4429 -6.3296 -6.3296 -6.3188 -6.3188 -5.1167 -5.1167 -5.0759 -5.0759 -5.0391 -5.0391 -4.9964 -4.9964 -4.4198 -4.4198 -4.3899 -4.3899 -4.1707 -4.1707 -4.0217 -4.0217 -3.6629 -3.6629 -3.6180 -3.6180 -1.8922 -1.8922 -1.8493 -1.8493 2.3101 2.3101 2.5924 2.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3413 0.3413 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.4946 0.1984 ( 7744 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1553 -8.1553 -7.8899 -7.8899 -7.8195 -7.8195 -7.0094 -7.0094 -6.9965 -6.9965 -6.8480 -6.8480 -6.8388 -6.8388 -6.7056 -6.7056 -6.7002 -6.7002 -5.3246 -5.3246 -5.3026 -5.3026 -4.5727 -4.5727 -4.5312 -4.5312 -4.4535 -4.4535 -4.4242 -4.4242 -4.3274 -4.3274 -4.2736 -4.2736 -3.7756 -3.7756 -3.7368 -3.7368 -2.3954 -2.3954 -2.2487 -2.2487 2.9862 2.9862 3.2290 3.2290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.0349 0.1984 ( 7739 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3565 -7.3565 -7.3069 -7.3069 -7.2770 -7.2770 -6.3809 -6.3809 -6.3347 -6.3347 -6.2865 -6.2865 -6.2835 -6.2835 -6.2153 -6.2153 -6.1683 -6.1683 -5.6833 -5.6833 -5.5945 -5.5945 -5.1102 -5.1102 -5.0851 -5.0851 -4.0725 -4.0725 -4.0434 -4.0434 -3.5094 -3.5094 -3.4844 -3.4844 -2.0829 -2.0829 -1.9385 -1.9385 4.9655 4.9655 5.0591 5.0591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4444-1.3164 0.1984 ( 7742 PWs) bands (ev): -20.0140 -20.0140 -19.9979 -19.9979 -19.7497 -19.7497 -19.7321 -19.7321 -8.4393 -8.4393 -8.4207 -8.4207 -7.3857 -7.3857 -7.3566 -7.3566 -7.3069 -7.3069 -7.2771 -7.2771 -6.3809 -6.3809 -6.3347 -6.3347 -6.2865 -6.2865 -6.2836 -6.2836 -6.2153 -6.2153 -6.1683 -6.1683 -5.6832 -5.6832 -5.5944 -5.5944 -5.1101 -5.1101 -5.0850 -5.0850 -4.0726 -4.0726 -4.0436 -4.0436 -3.5098 -3.5098 -3.4848 -3.4848 -2.0829 -2.0829 -1.9385 -1.9385 4.8862 4.8862 4.9850 4.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4444-1.5980 0.1984 ( 7733 PWs) bands (ev): -20.2181 -20.2181 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9322 -7.9322 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2121 -7.2121 -7.1929 -7.1929 -7.0889 -7.0889 -7.0348 -7.0348 -6.4734 -6.4734 -6.4701 -6.4701 -5.4303 -5.4303 -5.4040 -5.4040 -5.2463 -5.2463 -5.1832 -5.1832 -4.8317 -4.8317 -4.7425 -4.7425 -3.9481 -3.9481 -3.9240 -3.9240 -3.8567 -3.8567 -3.8358 -3.8358 -2.3192 -2.3192 -2.1437 -2.1437 4.0450 4.0450 4.1861 4.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.8796 0.1984 ( 7760 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1818 -8.1818 -8.1553 -8.1553 -7.8899 -7.8899 -7.8194 -7.8194 -7.0095 -7.0095 -6.9966 -6.9966 -6.8488 -6.8488 -6.8395 -6.8395 -6.7060 -6.7060 -6.7005 -6.7005 -5.3224 -5.3224 -5.3004 -5.3004 -4.5727 -4.5727 -4.5313 -4.5313 -4.4577 -4.4577 -4.4279 -4.4279 -4.3275 -4.3275 -4.2736 -4.2736 -3.7771 -3.7771 -3.7378 -3.7378 -2.3948 -2.3948 -2.2484 -2.2484 3.2735 3.2735 3.4383 3.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-2.1612 0.1984 ( 7758 PWs) bands (ev): -20.7463 -20.7463 -20.7262 -20.7262 -19.8490 -19.8490 -19.8221 -19.8221 -8.3886 -8.3886 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9558 -6.9558 -6.9470 -6.9470 -6.4492 -6.4492 -6.4434 -6.4434 -6.3295 -6.3295 -6.3187 -6.3187 -5.1194 -5.1194 -5.0786 -5.0786 -5.0389 -5.0389 -4.9956 -4.9956 -4.4195 -4.4195 -4.3897 -4.3897 -4.1705 -4.1705 -4.0216 -4.0216 -3.6644 -3.6644 -3.6190 -3.6190 -1.8919 -1.8919 -1.8492 -1.8492 2.8088 2.8088 2.8887 2.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3673 0.3673 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.0914 0.1984 ( 7791 PWs) bands (ev): -20.8360 -20.8360 -20.8156 -20.8156 -19.8629 -19.8629 -19.8348 -19.8348 -8.5361 -8.5361 -8.4546 -8.4546 -8.2416 -8.2416 -8.2363 -8.2363 -7.0246 -7.0246 -7.0146 -7.0146 -6.2159 -6.2159 -6.2112 -6.2112 -6.0694 -6.0694 -6.0649 -6.0649 -5.5174 -5.5174 -5.4736 -5.4736 -4.8673 -4.8673 -4.7887 -4.7887 -4.3477 -4.3477 -4.2783 -4.2783 -4.2669 -4.2669 -4.0718 -4.0718 -3.6252 -3.6252 -3.5774 -3.5774 -1.5458 -1.5458 -1.5397 -1.5397 2.4133 2.4133 2.6826 2.6826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0316 0.0316 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.1902 0.1984 ( 7765 PWs) bands (ev): -20.7463 -20.7463 -20.7263 -20.7263 -19.8490 -19.8490 -19.8221 -19.8221 -8.3886 -8.3886 -8.3297 -8.3297 -8.2117 -8.2117 -8.1966 -8.1966 -6.9557 -6.9557 -6.9469 -6.9469 -6.4491 -6.4491 -6.4433 -6.4433 -6.3295 -6.3295 -6.3187 -6.3187 -5.1186 -5.1186 -5.0779 -5.0779 -5.0390 -5.0390 -4.9959 -4.9959 -4.4196 -4.4196 -4.3898 -4.3898 -4.1706 -4.1706 -4.0216 -4.0216 -3.6640 -3.6640 -3.6187 -3.6187 -1.8920 -1.8920 -1.8492 -1.8492 2.5475 2.5475 2.7953 2.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3600 0.3600 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.4717 0.1984 ( 7763 PWs) bands (ev): -20.5089 -20.5089 -20.4899 -20.4899 -19.8141 -19.8141 -19.7902 -19.7902 -8.1819 -8.1819 -8.1553 -8.1553 -7.8899 -7.8899 -7.8195 -7.8195 -7.0094 -7.0094 -6.9966 -6.9966 -6.8485 -6.8485 -6.8393 -6.8393 -6.7059 -6.7059 -6.7004 -6.7004 -5.3233 -5.3233 -5.3013 -5.3013 -4.5727 -4.5727 -4.5312 -4.5312 -4.4561 -4.4561 -4.4265 -4.4265 -4.3274 -4.3274 -4.2736 -4.2736 -3.7765 -3.7765 -3.7374 -3.7374 -2.3950 -2.3950 -2.2486 -2.2486 3.1282 3.1282 3.3376 3.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.7533 0.1984 ( 7734 PWs) bands (ev): -20.2182 -20.2182 -20.2006 -20.2006 -19.7750 -19.7750 -19.7548 -19.7548 -7.9323 -7.9323 -7.9242 -7.9242 -7.8410 -7.8410 -7.8104 -7.8104 -7.2120 -7.2120 -7.1927 -7.1927 -7.0888 -7.0888 -7.0348 -7.0348 -6.4734 -6.4734 -6.4700 -6.4700 -5.4309 -5.4309 -5.4045 -5.4045 -5.2464 -5.2464 -5.1833 -5.1833 -4.8318 -4.8318 -4.7426 -4.7426 -3.9476 -3.9476 -3.9233 -3.9233 -3.8557 -3.8557 -3.8348 -3.8348 -2.3194 -2.3194 -2.1438 -2.1438 4.0355 4.0355 4.1976 4.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -3.6718 ev ! total energy = -374.45129188 Ry Harris-Foulkes estimate = -374.45129189 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -498.21183644 Ry hartree contribution = 278.19508287 Ry xc contribution = -117.56884305 Ry ewald contribution = -36.86530360 Ry smearing contrib. (-TS) = -0.00039165 Ry convergence has been achieved in 19 iterations Writing output data file CuO2.save init_run : 10.49s CPU 10.69s WALL ( 1 calls) electrons : 537.64s CPU 543.83s WALL ( 1 calls) Called by init_run: wfcinit : 9.99s CPU 10.13s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 458.44s CPU 463.80s WALL ( 19 calls) sum_band : 77.95s CPU 78.72s WALL ( 19 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 20 calls) v_h : 0.02s CPU 0.01s WALL ( 20 calls) v_xc : 0.15s CPU 0.15s WALL ( 20 calls) newd : 0.89s CPU 0.91s WALL ( 20 calls) mix_rho : 0.10s CPU 0.10s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.44s WALL ( 4758 calls) cegterg : 451.08s CPU 455.65s WALL ( 2318 calls) Called by sum_band: sum_band:bec : 5.76s CPU 5.81s WALL ( 2318 calls) addusdens : 0.60s CPU 0.62s WALL ( 19 calls) Called by *egterg: h_psi : 345.58s CPU 349.80s WALL ( 7697 calls) s_psi : 5.80s CPU 6.22s WALL ( 7697 calls) g_psi : 0.30s CPU 0.27s WALL ( 5257 calls) cdiaghg : 79.12s CPU 79.45s WALL ( 7575 calls) cegterg:over : 11.23s CPU 11.11s WALL ( 5257 calls) cegterg:upda : 7.27s CPU 7.08s WALL ( 5257 calls) cegterg:last : 2.93s CPU 2.97s WALL ( 2338 calls) cdiaghg:chol : 3.34s CPU 3.36s WALL ( 7575 calls) cdiaghg:inve : 1.40s CPU 1.42s WALL ( 7575 calls) cdiaghg:para : 4.78s CPU 4.84s WALL ( 15150 calls) Called by h_psi: h_psi:vloc : 327.85s CPU 332.10s WALL ( 7697 calls) h_psi:vnl : 17.40s CPU 17.36s WALL ( 7697 calls) add_vuspsi : 7.79s CPU 7.65s WALL ( 7697 calls) General routines calbec : 12.66s CPU 12.74s WALL ( 10015 calls) fft : 0.30s CPU 0.35s WALL ( 604 calls) ffts : 0.06s CPU 0.06s WALL ( 156 calls) fftw : 375.12s CPU 379.78s WALL ( 1600008 calls) interpolate : 0.16s CPU 0.16s WALL ( 156 calls) Parallel routines fft_scatter : 189.42s CPU 192.66s WALL ( 1600768 calls) PWSCF : 9m23.85s CPU 9m36.52s WALL This run was terminated on: 16:52:48 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=