Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:37: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 53 16 2694 1299 213 Max 87 54 17 2698 1323 215 Sum 3113 1929 579 97055 47201 7719 bravais-lattice index = 14 lattice parameter (alat) = 9.5289 a.u. unit-cell volume = 637.0721 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 433.0000 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)= 9.528937 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.453036 celldm(5)= -0.453036 celldm(6)= -0.093929 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.093929 0.995579 0.000000 ) a(3) = ( -0.453036 -0.497789 0.739570 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.094346 0.676068 ) b(2) = ( 0.000000 1.004441 0.676068 ) b(3) = ( 0.000000 0.000000 1.352136 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) Pt 10.00 195.08400 Pt( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] 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 = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1931623), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3863247), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5794870), wk = 0.0079365 k( 5) = ( 0.0000000 0.1674068 0.1126780), wk = 0.0079365 k( 6) = ( 0.0000000 0.1674068 0.3058404), wk = 0.0079365 k( 7) = ( 0.0000000 0.1674068 0.4990027), wk = 0.0079365 k( 8) = ( 0.0000000 0.1674068 0.6921651), wk = 0.0079365 k( 9) = ( 0.0000000 0.1674068 -0.4668090), wk = 0.0079365 k( 10) = ( 0.0000000 0.1674068 -0.2736467), wk = 0.0079365 k( 11) = ( 0.0000000 0.1674068 -0.0804843), wk = 0.0079365 k( 12) = ( 0.0000000 0.3348136 0.2253561), wk = 0.0079365 k( 13) = ( 0.0000000 0.3348136 0.4185184), wk = 0.0079365 k( 14) = ( 0.0000000 0.3348136 0.6116808), wk = 0.0079365 k( 15) = ( 0.0000000 0.3348136 0.8048431), wk = 0.0079365 k( 16) = ( 0.0000000 0.3348136 -0.3541310), wk = 0.0079365 k( 17) = ( 0.0000000 0.3348136 -0.1609686), wk = 0.0079365 k( 18) = ( 0.0000000 0.3348136 0.0321937), wk = 0.0079365 k( 19) = ( 0.0000000 -0.5022203 -0.3380341), wk = 0.0039683 k( 20) = ( 0.0000000 -0.5022203 -0.1448718), wk = 0.0079365 k( 21) = ( 0.0000000 -0.5022203 0.0482906), wk = 0.0079365 k( 22) = ( 0.0000000 -0.5022203 0.2414529), wk = 0.0079365 k( 23) = ( 0.1666667 0.0157243 0.1126780), wk = 0.0079365 k( 24) = ( 0.1666667 0.0157243 0.3058404), wk = 0.0079365 k( 25) = ( 0.1666667 0.0157243 0.4990027), wk = 0.0079365 k( 26) = ( 0.1666667 0.0157243 0.6921651), wk = 0.0079365 k( 27) = ( 0.1666667 0.0157243 -0.4668090), wk = 0.0079365 k( 28) = ( 0.1666667 0.0157243 -0.2736467), wk = 0.0079365 k( 29) = ( 0.1666667 0.0157243 -0.0804843), wk = 0.0079365 k( 30) = ( 0.1666667 0.1831311 0.2253561), wk = 0.0079365 k( 31) = ( 0.1666667 0.1831311 0.4185184), wk = 0.0079365 k( 32) = ( 0.1666667 0.1831311 0.6116808), wk = 0.0079365 k( 33) = ( 0.1666667 0.1831311 0.8048431), wk = 0.0079365 k( 34) = ( 0.1666667 0.1831311 -0.3541310), wk = 0.0079365 k( 35) = ( 0.1666667 0.1831311 -0.1609686), wk = 0.0079365 k( 36) = ( 0.1666667 0.1831311 0.0321937), wk = 0.0079365 k( 37) = ( 0.1666667 0.3505379 0.3380341), wk = 0.0079365 k( 38) = ( 0.1666667 0.3505379 0.5311964), wk = 0.0079365 k( 39) = ( 0.1666667 0.3505379 0.7243588), wk = 0.0079365 k( 40) = ( 0.1666667 0.3505379 0.9175211), wk = 0.0079365 k( 41) = ( 0.1666667 0.3505379 -0.2414529), wk = 0.0079365 k( 42) = ( 0.1666667 0.3505379 -0.0482906), wk = 0.0079365 k( 43) = ( 0.1666667 0.3505379 0.1448718), wk = 0.0079365 k( 44) = ( 0.1666667 -0.4864961 -0.2253561), wk = 0.0079365 k( 45) = ( 0.1666667 -0.4864961 -0.0321937), wk = 0.0079365 k( 46) = ( 0.1666667 -0.4864961 0.1609686), wk = 0.0079365 k( 47) = ( 0.1666667 -0.4864961 0.3541310), wk = 0.0079365 k( 48) = ( 0.1666667 -0.4864961 -0.8048431), wk = 0.0079365 k( 49) = ( 0.1666667 -0.4864961 -0.6116808), wk = 0.0079365 k( 50) = ( 0.1666667 -0.4864961 -0.4185184), wk = 0.0079365 k( 51) = ( 0.1666667 -0.3190893 -0.1126780), wk = 0.0079365 k( 52) = ( 0.1666667 -0.3190893 0.0804843), wk = 0.0079365 k( 53) = ( 0.1666667 -0.3190893 0.2736467), wk = 0.0079365 k( 54) = ( 0.1666667 -0.3190893 0.4668090), wk = 0.0079365 k( 55) = ( 0.1666667 -0.3190893 -0.6921651), wk = 0.0079365 k( 56) = ( 0.1666667 -0.3190893 -0.4990027), wk = 0.0079365 k( 57) = ( 0.1666667 -0.3190893 -0.3058404), wk = 0.0079365 k( 58) = ( 0.1666667 -0.1516825 0.0000000), wk = 0.0079365 k( 59) = ( 0.1666667 -0.1516825 0.1931623), wk = 0.0158730 k( 60) = ( 0.1666667 -0.1516825 0.3863247), wk = 0.0158730 k( 61) = ( 0.1666667 -0.1516825 0.5794870), wk = 0.0158730 k( 62) = ( 0.3333333 0.0314486 0.2253561), wk = 0.0079365 k( 63) = ( 0.3333333 0.0314486 0.4185184), wk = 0.0079365 k( 64) = ( 0.3333333 0.0314486 0.6116808), wk = 0.0079365 k( 65) = ( 0.3333333 0.0314486 0.8048431), wk = 0.0079365 k( 66) = ( 0.3333333 0.0314486 -0.3541310), wk = 0.0079365 k( 67) = ( 0.3333333 0.0314486 -0.1609686), wk = 0.0079365 k( 68) = ( 0.3333333 0.0314486 0.0321937), wk = 0.0079365 k( 69) = ( 0.3333333 0.1988554 0.3380341), wk = 0.0079365 k( 70) = ( 0.3333333 0.1988554 0.5311964), wk = 0.0079365 k( 71) = ( 0.3333333 0.1988554 0.7243588), wk = 0.0079365 k( 72) = ( 0.3333333 0.1988554 0.9175211), wk = 0.0079365 k( 73) = ( 0.3333333 0.1988554 -0.2414529), wk = 0.0079365 k( 74) = ( 0.3333333 0.1988554 -0.0482906), wk = 0.0079365 k( 75) = ( 0.3333333 0.1988554 0.1448718), wk = 0.0079365 k( 76) = ( 0.3333333 0.3662621 0.4507121), wk = 0.0079365 k( 77) = ( 0.3333333 0.3662621 0.6438745), wk = 0.0079365 k( 78) = ( 0.3333333 0.3662621 0.8370368), wk = 0.0079365 k( 79) = ( 0.3333333 0.3662621 1.0301992), wk = 0.0079365 k( 80) = ( 0.3333333 0.3662621 -0.1287749), wk = 0.0079365 k( 81) = ( 0.3333333 0.3662621 0.0643874), wk = 0.0079365 k( 82) = ( 0.3333333 0.3662621 0.2575498), wk = 0.0079365 k( 83) = ( 0.3333333 -0.4707718 -0.1126780), wk = 0.0079365 k( 84) = ( 0.3333333 -0.4707718 0.0804843), wk = 0.0079365 k( 85) = ( 0.3333333 -0.4707718 0.2736467), wk = 0.0079365 k( 86) = ( 0.3333333 -0.4707718 0.4668090), wk = 0.0079365 k( 87) = ( 0.3333333 -0.4707718 -0.6921651), wk = 0.0079365 k( 88) = ( 0.3333333 -0.4707718 -0.4990027), wk = 0.0079365 k( 89) = ( 0.3333333 -0.4707718 -0.3058404), wk = 0.0079365 k( 90) = ( 0.3333333 -0.3033650 -0.0000000), wk = 0.0079365 k( 91) = ( 0.3333333 -0.3033650 0.1931623), wk = 0.0158730 k( 92) = ( 0.3333333 -0.3033650 0.3863247), wk = 0.0158730 k( 93) = ( 0.3333333 -0.3033650 0.5794870), wk = 0.0158730 k( 94) = ( 0.3333333 -0.1359582 0.1126780), wk = 0.0079365 k( 95) = ( 0.3333333 -0.1359582 0.3058404), wk = 0.0079365 k( 96) = ( 0.3333333 -0.1359582 0.4990027), wk = 0.0079365 k( 97) = ( 0.3333333 -0.1359582 0.6921651), wk = 0.0079365 k( 98) = ( 0.3333333 -0.1359582 -0.4668090), wk = 0.0079365 k( 99) = ( 0.3333333 -0.1359582 -0.2736467), wk = 0.0079365 k( 100) = ( 0.3333333 -0.1359582 -0.0804843), wk = 0.0079365 k( 101) = ( -0.5000000 -0.0471729 -0.3380341), wk = 0.0039683 k( 102) = ( -0.5000000 -0.0471729 -0.1448718), wk = 0.0079365 k( 103) = ( -0.5000000 -0.0471729 0.0482906), wk = 0.0079365 k( 104) = ( -0.5000000 -0.0471729 0.2414529), wk = 0.0079365 k( 105) = ( -0.5000000 0.1202339 -0.2253561), wk = 0.0079365 k( 106) = ( -0.5000000 0.1202339 -0.0321937), wk = 0.0079365 k( 107) = ( -0.5000000 0.1202339 0.1609686), wk = 0.0079365 k( 108) = ( -0.5000000 0.1202339 0.3541310), wk = 0.0079365 k( 109) = ( -0.5000000 0.1202339 -0.8048431), wk = 0.0079365 k( 110) = ( -0.5000000 0.1202339 -0.6116808), wk = 0.0079365 k( 111) = ( -0.5000000 0.1202339 -0.4185184), wk = 0.0079365 k( 112) = ( -0.5000000 0.2876407 -0.1126780), wk = 0.0079365 k( 113) = ( -0.5000000 0.2876407 0.0804843), wk = 0.0079365 k( 114) = ( -0.5000000 0.2876407 0.2736467), wk = 0.0079365 k( 115) = ( -0.5000000 0.2876407 0.4668090), wk = 0.0079365 k( 116) = ( -0.5000000 0.2876407 -0.6921651), wk = 0.0079365 k( 117) = ( -0.5000000 0.2876407 -0.4990027), wk = 0.0079365 k( 118) = ( -0.5000000 0.2876407 -0.3058404), wk = 0.0079365 k( 119) = ( -0.5000000 -0.5493932 -0.6760682), wk = 0.0039683 k( 120) = ( -0.5000000 -0.5493932 -0.4829059), wk = 0.0079365 k( 121) = ( -0.5000000 -0.5493932 -0.2897435), wk = 0.0079365 k( 122) = ( -0.5000000 -0.5493932 -0.0965812), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0079365 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0079365 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0079365 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0079365 k( 9) = ( 0.0000000 0.1666667 -0.4285714), wk = 0.0079365 k( 10) = ( 0.0000000 0.1666667 -0.2857143), wk = 0.0079365 k( 11) = ( 0.0000000 0.1666667 -0.1428571), wk = 0.0079365 k( 12) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0079365 k( 13) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0079365 k( 14) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0079365 k( 15) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0079365 k( 16) = ( 0.0000000 0.3333333 -0.4285714), wk = 0.0079365 k( 17) = ( 0.0000000 0.3333333 -0.2857143), wk = 0.0079365 k( 18) = ( 0.0000000 0.3333333 -0.1428571), wk = 0.0079365 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039683 k( 20) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0079365 k( 21) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0079365 k( 22) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0079365 k( 23) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0079365 k( 24) = ( 0.1666667 -0.0000000 0.1428571), wk = 0.0079365 k( 25) = ( 0.1666667 -0.0000000 0.2857143), wk = 0.0079365 k( 26) = ( 0.1666667 -0.0000000 0.4285714), wk = 0.0079365 k( 27) = ( 0.1666667 -0.0000000 -0.4285714), wk = 0.0079365 k( 28) = ( 0.1666667 -0.0000000 -0.2857143), wk = 0.0079365 k( 29) = ( 0.1666667 -0.0000000 -0.1428571), wk = 0.0079365 k( 30) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0079365 k( 31) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0079365 k( 32) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0079365 k( 33) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0079365 k( 34) = ( 0.1666667 0.1666667 -0.4285714), wk = 0.0079365 k( 35) = ( 0.1666667 0.1666667 -0.2857143), wk = 0.0079365 k( 36) = ( 0.1666667 0.1666667 -0.1428571), wk = 0.0079365 k( 37) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0079365 k( 38) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0079365 k( 39) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0079365 k( 40) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0079365 k( 41) = ( 0.1666667 0.3333333 -0.4285714), wk = 0.0079365 k( 42) = ( 0.1666667 0.3333333 -0.2857143), wk = 0.0079365 k( 43) = ( 0.1666667 0.3333333 -0.1428571), wk = 0.0079365 k( 44) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0079365 k( 45) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0079365 k( 46) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0079365 k( 47) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0079365 k( 48) = ( 0.1666667 -0.5000000 -0.4285714), wk = 0.0079365 k( 49) = ( 0.1666667 -0.5000000 -0.2857143), wk = 0.0079365 k( 50) = ( 0.1666667 -0.5000000 -0.1428571), wk = 0.0079365 k( 51) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0079365 k( 52) = ( 0.1666667 -0.3333333 0.1428571), wk = 0.0079365 k( 53) = ( 0.1666667 -0.3333333 0.2857143), wk = 0.0079365 k( 54) = ( 0.1666667 -0.3333333 0.4285714), wk = 0.0079365 k( 55) = ( 0.1666667 -0.3333333 -0.4285714), wk = 0.0079365 k( 56) = ( 0.1666667 -0.3333333 -0.2857143), wk = 0.0079365 k( 57) = ( 0.1666667 -0.3333333 -0.1428571), wk = 0.0079365 k( 58) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0079365 k( 59) = ( 0.1666667 -0.1666667 0.1428571), wk = 0.0158730 k( 60) = ( 0.1666667 -0.1666667 0.2857143), wk = 0.0158730 k( 61) = ( 0.1666667 -0.1666667 0.4285714), wk = 0.0158730 k( 62) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0079365 k( 63) = ( 0.3333333 -0.0000000 0.1428571), wk = 0.0079365 k( 64) = ( 0.3333333 -0.0000000 0.2857143), wk = 0.0079365 k( 65) = ( 0.3333333 -0.0000000 0.4285714), wk = 0.0079365 k( 66) = ( 0.3333333 -0.0000000 -0.4285714), wk = 0.0079365 k( 67) = ( 0.3333333 -0.0000000 -0.2857143), wk = 0.0079365 k( 68) = ( 0.3333333 -0.0000000 -0.1428571), wk = 0.0079365 k( 69) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0079365 k( 70) = ( 0.3333333 0.1666667 0.1428571), wk = 0.0079365 k( 71) = ( 0.3333333 0.1666667 0.2857143), wk = 0.0079365 k( 72) = ( 0.3333333 0.1666667 0.4285714), wk = 0.0079365 k( 73) = ( 0.3333333 0.1666667 -0.4285714), wk = 0.0079365 k( 74) = ( 0.3333333 0.1666667 -0.2857143), wk = 0.0079365 k( 75) = ( 0.3333333 0.1666667 -0.1428571), wk = 0.0079365 k( 76) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0079365 k( 77) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0079365 k( 78) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0079365 k( 79) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0079365 k( 80) = ( 0.3333333 0.3333333 -0.4285714), wk = 0.0079365 k( 81) = ( 0.3333333 0.3333333 -0.2857143), wk = 0.0079365 k( 82) = ( 0.3333333 0.3333333 -0.1428571), wk = 0.0079365 k( 83) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0079365 k( 84) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0079365 k( 85) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0079365 k( 86) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0079365 k( 87) = ( 0.3333333 -0.5000000 -0.4285714), wk = 0.0079365 k( 88) = ( 0.3333333 -0.5000000 -0.2857143), wk = 0.0079365 k( 89) = ( 0.3333333 -0.5000000 -0.1428571), wk = 0.0079365 k( 90) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0079365 k( 91) = ( 0.3333333 -0.3333333 0.1428571), wk = 0.0158730 k( 92) = ( 0.3333333 -0.3333333 0.2857143), wk = 0.0158730 k( 93) = ( 0.3333333 -0.3333333 0.4285714), wk = 0.0158730 k( 94) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0079365 k( 95) = ( 0.3333333 -0.1666667 0.1428571), wk = 0.0079365 k( 96) = ( 0.3333333 -0.1666667 0.2857143), wk = 0.0079365 k( 97) = ( 0.3333333 -0.1666667 0.4285714), wk = 0.0079365 k( 98) = ( 0.3333333 -0.1666667 -0.4285714), wk = 0.0079365 k( 99) = ( 0.3333333 -0.1666667 -0.2857143), wk = 0.0079365 k( 100) = ( 0.3333333 -0.1666667 -0.1428571), wk = 0.0079365 k( 101) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0039683 k( 102) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0079365 k( 103) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0079365 k( 104) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0079365 k( 105) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0079365 k( 106) = ( -0.5000000 0.1666667 0.1428571), wk = 0.0079365 k( 107) = ( -0.5000000 0.1666667 0.2857143), wk = 0.0079365 k( 108) = ( -0.5000000 0.1666667 0.4285714), wk = 0.0079365 k( 109) = ( -0.5000000 0.1666667 -0.4285714), wk = 0.0079365 k( 110) = ( -0.5000000 0.1666667 -0.2857143), wk = 0.0079365 k( 111) = ( -0.5000000 0.1666667 -0.1428571), wk = 0.0079365 k( 112) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0079365 k( 113) = ( -0.5000000 0.3333333 0.1428571), wk = 0.0079365 k( 114) = ( -0.5000000 0.3333333 0.2857143), wk = 0.0079365 k( 115) = ( -0.5000000 0.3333333 0.4285714), wk = 0.0079365 k( 116) = ( -0.5000000 0.3333333 -0.4285714), wk = 0.0079365 k( 117) = ( -0.5000000 0.3333333 -0.2857143), wk = 0.0079365 k( 118) = ( -0.5000000 0.3333333 -0.1428571), wk = 0.0079365 k( 119) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 120) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 121) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 122) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 Dense grid: 97055 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 47201 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 344, 40) NL pseudopotentials 0.18 Mb ( 172, 70) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2696) G-vector shells 0.01 Mb ( 1244) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 344, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.09 Mb ( 70, 2, 40) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 31.98720, renormalised to 32.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 58.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.6 secs total energy = -264.61733272 Ry Harris-Foulkes estimate = -264.77933685 Ry estimated scf accuracy < 0.30733099 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-04, avg # of iterations = 2.1 total cpu time spent up to now is 41.3 secs total energy = -264.62589896 Ry Harris-Foulkes estimate = -264.70100515 Ry estimated scf accuracy < 0.11599935 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 3.0 total cpu time spent up to now is 54.0 secs total energy = -264.65997374 Ry Harris-Foulkes estimate = -264.68586848 Ry estimated scf accuracy < 0.06135258 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 2.1 total cpu time spent up to now is 65.5 secs total energy = -264.67188045 Ry Harris-Foulkes estimate = -264.67192316 Ry estimated scf accuracy < 0.00020123 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-07, avg # of iterations = 5.3 total cpu time spent up to now is 86.0 secs total energy = -264.67210426 Ry Harris-Foulkes estimate = -264.67212880 Ry estimated scf accuracy < 0.00007220 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 96.9 secs total energy = -264.67211191 Ry Harris-Foulkes estimate = -264.67211283 Ry estimated scf accuracy < 0.00000406 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 4.0 total cpu time spent up to now is 111.5 secs total energy = -264.67211353 Ry Harris-Foulkes estimate = -264.67211368 Ry estimated scf accuracy < 0.00000032 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.1 total cpu time spent up to now is 123.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5893 PWs) bands (ev): -48.3164 -48.3164 -48.3127 -48.3127 -20.3736 -20.3736 -20.3504 -20.3504 -20.1994 -20.1994 -20.1912 -20.1912 -20.1781 -20.1781 -20.1635 -20.1635 -4.1405 -4.1405 -2.7563 -2.7563 0.2909 0.2909 0.3894 0.3894 0.8068 0.8068 1.2871 1.2871 1.3167 1.3167 1.4782 1.4782 8.0372 8.0372 8.1042 8.1042 8.4244 8.4244 9.8005 9.8005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1932 ( 5905 PWs) bands (ev): -48.3163 -48.3163 -48.3128 -48.3128 -20.3727 -20.3727 -20.3519 -20.3519 -20.1992 -20.1992 -20.1893 -20.1893 -20.1805 -20.1805 -20.1639 -20.1639 -3.9891 -3.9891 -2.7849 -2.7849 0.1908 0.1908 0.3912 0.3912 0.6671 0.6671 1.0799 1.0799 1.3363 1.3363 1.6897 1.6897 7.3843 7.3843 7.6246 7.6246 8.5169 8.5169 9.9063 9.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3863 ( 5916 PWs) bands (ev): -48.3160 -48.3160 -48.3131 -48.3131 -20.3710 -20.3710 -20.3552 -20.3552 -20.1997 -20.1997 -20.1856 -20.1856 -20.1844 -20.1844 -20.1640 -20.1640 -3.5991 -3.5991 -2.8505 -2.8505 -0.1233 -0.1233 0.4243 0.4243 0.4963 0.4963 0.8781 0.8781 1.3697 1.3697 1.7742 1.7742 6.2856 6.2856 6.5651 6.5651 9.3155 9.3155 9.4786 9.4786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5795 ( 5906 PWs) bands (ev): -48.3158 -48.3158 -48.3133 -48.3133 -20.3697 -20.3697 -20.3580 -20.3580 -20.2004 -20.2004 -20.1898 -20.1898 -20.1799 -20.1799 -20.1638 -20.1638 -3.2286 -3.2286 -2.8771 -2.8771 -0.4290 -0.4290 0.3732 0.3732 0.5248 0.5248 0.6963 0.6963 1.3944 1.3944 1.7200 1.7200 5.6498 5.6498 6.0001 6.0001 8.9978 8.9978 10.0422 10.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1674 0.1127 ( 5909 PWs) bands (ev): -48.3162 -48.3162 -48.3130 -48.3130 -20.3721 -20.3721 -20.3522 -20.3522 -20.1972 -20.1972 -20.1905 -20.1905 -20.1794 -20.1794 -20.1664 -20.1664 -3.9962 -3.9962 -2.7662 -2.7662 0.2009 0.2009 0.3829 0.3829 0.6507 0.6507 1.1100 1.1100 1.3696 1.3696 1.6531 1.6531 6.9988 6.9988 7.9357 7.9357 8.7963 8.7963 9.6980 9.6980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1674 0.3058 ( 5907 PWs) bands (ev): -48.3159 -48.3159 -48.3132 -48.3132 -20.3705 -20.3705 -20.3547 -20.3547 -20.1974 -20.1974 -20.1867 -20.1867 -20.1835 -20.1835 -20.1666 -20.1666 -3.7114 -3.7114 -2.8153 -2.8153 -0.1008 -0.1008 0.3904 0.3904 0.5251 0.5251 1.0170 1.0170 1.3773 1.3773 1.7706 1.7706 6.3918 6.3918 7.1532 7.1532 8.9375 8.9375 9.7868 9.7868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1674 0.4990 ( 5916 PWs) bands (ev): -48.3157 -48.3157 -48.3135 -48.3135 -20.3689 -20.3689 -20.3580 -20.3580 -20.1981 -20.1981 -20.1886 -20.1886 -20.1814 -20.1814 -20.1665 -20.1665 -3.3260 -3.3260 -2.8731 -2.8731 -0.3526 -0.3526 0.3608 0.3608 0.4992 0.4992 0.7673 0.7673 1.4103 1.4103 1.7741 1.7741 5.4574 5.4574 6.6450 6.6450 9.4393 9.4394 9.6803 9.6803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1674 0.6922 ( 5907 PWs) bands (ev): -48.3155 -48.3155 -48.3136 -48.3136 -20.3683 -20.3683 -20.3593 -20.3593 -20.1984 -20.1984 -20.1906 -20.1906 -20.1793 -20.1793 -20.1664 -20.1664 -3.1661 -3.1661 -2.8832 -2.8832 -0.4152 -0.4152 0.3059 0.3059 0.5355 0.5355 0.6188 0.6188 1.4243 1.4243 1.7582 1.7582 5.1441 5.1441 6.4924 6.4924 9.4102 9.4102 9.9388 9.9388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1674-0.4668 ( 5912 PWs) bands (ev): -48.3157 -48.3157 -48.3134 -48.3134 -20.3691 -20.3691 -20.3575 -20.3575 -20.1980 -20.1980 -20.1879 -20.1879 -20.1822 -20.1822 -20.1665 -20.1665 -3.3843 -3.3843 -2.8659 -2.8659 -0.3243 -0.3243 0.3719 0.3719 0.4969 0.4969 0.8111 0.8111 1.4052 1.4052 1.7784 1.7784 5.5797 5.5797 6.7059 6.7059 9.3922 9.3922 9.6734 9.6734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1674-0.2736 ( 5910 PWs) bands (ev): -48.3160 -48.3160 -48.3132 -48.3132 -20.3708 -20.3708 -20.3542 -20.3542 -20.1973 -20.1973 -20.1875 -20.1875 -20.1827 -20.1827 -20.1666 -20.1666 -3.7725 -3.7725 -2.8049 -2.8049 -0.0445 -0.0445 0.3895 0.3895 0.5379 0.5379 1.0477 1.0477 1.3728 1.3728 1.7586 1.7586 6.5601 6.5601 7.2707 7.2707 8.8536 8.8536 9.7553 9.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1674-0.0805 ( 5896 PWs) bands (ev): -48.3162 -48.3162 -48.3129 -48.3129 -20.3722 -20.3722 -20.3520 -20.3520 -20.1972 -20.1972 -20.1907 -20.1907 -20.1791 -20.1791 -20.1663 -20.1663 -4.0202 -4.0202 -2.7621 -2.7621 0.2283 0.2283 0.3822 0.3822 0.6799 0.6799 1.1047 1.1047 1.3729 1.3729 1.6325 1.6325 7.0099 7.0099 8.0265 8.0265 8.8621 8.8621 9.6669 9.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3348 0.2254 ( 5902 PWs) bands (ev): -48.3155 -48.3155 -48.3136 -48.3136 -20.3680 -20.3680 -20.3567 -20.3567 -20.1913 -20.1913 -20.1885 -20.1885 -20.1822 -20.1822 -20.1736 -20.1736 -3.6530 -3.6530 -2.7864 -2.7864 -0.2303 -0.2303 0.3801 0.3801 0.4984 0.4984 1.0898 1.0898 1.3910 1.3910 1.7574 1.7574 6.3511 6.3511 7.3688 7.3688 8.6116 8.6116 9.2690 9.2690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3348 0.4185 ( 5897 PWs) bands (ev): -48.3152 -48.3152 -48.3139 -48.3139 -20.3660 -20.3660 -20.3594 -20.3594 -20.1919 -20.1919 -20.1872 -20.1872 -20.1833 -20.1833 -20.1735 -20.1735 -3.4079 -3.4079 -2.8280 -2.8280 -0.4493 -0.4493 0.3668 0.3668 0.4936 0.4936 0.9605 0.9605 1.4079 1.4079 1.7901 1.7901 5.7409 5.7409 7.1320 7.1320 8.7647 8.7647 9.6138 9.6138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3348 0.6117 ( 5899 PWs) bands (ev): -48.3150 -48.3150 -48.3141 -48.3141 -20.3648 -20.3648 -20.3615 -20.3615 -20.1927 -20.1927 -20.1907 -20.1907 -20.1794 -20.1794 -20.1732 -20.1732 -3.2440 -3.2440 -2.8692 -2.8692 -0.2882 -0.2882 0.2626 0.2626 0.5043 0.5043 0.6369 0.6369 1.4420 1.4420 1.7933 1.7933 5.1449 5.1449 7.0349 7.0349 9.3440 9.3440 9.8313 9.8313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3348 0.8048 ( 5891 PWs) bands (ev): -48.3150 -48.3150 -48.3140 -48.3140 -20.3651 -20.3651 -20.3610 -20.3610 -20.1925 -20.1925 -20.1899 -20.1899 -20.1802 -20.1802 -20.1732 -20.1732 -3.2792 -3.2792 -2.8592 -2.8592 -0.3661 -0.3661 0.3147 0.3147 0.4990 0.4990 0.7236 0.7236 1.4340 1.4340 1.7934 1.7934 5.2735 5.2735 7.0568 7.0568 9.1211 9.1211 10.0158 10.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3348-0.3541 ( 5898 PWs) bands (ev): -48.3153 -48.3153 -48.3138 -48.3138 -20.3667 -20.3667 -20.3585 -20.3585 -20.1916 -20.1916 -20.1856 -20.1856 -20.1850 -20.1850 -20.1737 -20.1737 -3.4903 -3.4903 -2.8117 -2.8117 -0.4208 -0.4208 0.3754 0.3754 0.4932 0.4932 1.0512 1.0512 1.3946 1.3946 1.7839 1.7839 6.0218 6.0218 7.1798 7.1798 8.6484 8.6484 9.3358 9.3358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3348-0.1610 ( 5908 PWs) bands (ev): -48.3156 -48.3156 -48.3136 -48.3136 -20.3686 -20.3686 -20.3560 -20.3560 -20.1917 -20.1917 -20.1893 -20.1893 -20.1811 -20.1811 -20.1733 -20.1733 -3.7182 -3.7182 -2.7785 -2.7785 -0.0940 -0.0940 0.3787 0.3787 0.5078 0.5078 1.0345 1.0345 1.4011 1.4011 1.7401 1.7401 6.3358 6.3358 7.4984 7.4984 8.7255 8.7255 9.4725 9.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3348 0.0322 ( 5915 PWs) bands (ev): -48.3157 -48.3157 -48.3135 -48.3135 -20.3692 -20.3692 -20.3553 -20.3553 -20.1928 -20.1928 -20.1895 -20.1895 -20.1802 -20.1802 -20.1729 -20.1729 -3.7890 -3.7890 -2.7711 -2.7711 0.1238 0.1238 0.3702 0.3702 0.5499 0.5499 0.8776 0.8776 1.4158 1.4158 1.7168 1.7168 6.2431 6.2431 7.6217 7.6217 9.1382 9.1382 9.4074 9.4074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5022-0.3380 ( 5900 PWs) bands (ev): -48.3146 -48.3146 -48.3146 -48.3146 -20.3627 -20.3627 -20.3621 -20.3621 -20.1860 -20.1860 -20.1854 -20.1854 -20.1829 -20.1829 -20.1824 -20.1824 -3.4379 -3.4379 -2.7966 -2.7966 -0.5357 -0.5357 0.3736 0.3736 0.4846 0.4846 1.1139 1.1139 1.3809 1.3809 1.7762 1.7762 6.1559 6.1559 7.1675 7.1675 8.4725 8.4725 9.0712 9.0712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5022-0.1449 ( 5899 PWs) bands (ev): -48.3148 -48.3148 -48.3143 -48.3143 -20.3646 -20.3646 -20.3605 -20.3605 -20.1902 -20.1902 -20.1848 -20.1848 -20.1822 -20.1822 -20.1793 -20.1793 -3.4609 -3.4609 -2.8066 -2.8066 -0.2928 -0.2928 0.3541 0.3541 0.4846 0.4846 0.8684 0.8684 1.4241 1.4241 1.7670 1.7670 5.7492 5.7492 7.3343 7.3343 8.7299 8.7299 9.6451 9.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5022 0.0483 ( 5900 PWs) bands (ev): -48.3149 -48.3149 -48.3142 -48.3142 -20.3652 -20.3652 -20.3600 -20.3600 -20.1914 -20.1914 -20.1849 -20.1849 -20.1820 -20.1820 -20.1781 -20.1781 -3.4735 -3.4735 -2.8116 -2.8116 -0.0901 -0.0901 0.3064 0.3064 0.4864 0.4864 0.7081 0.7081 1.4386 1.4386 1.7608 1.7608 5.5922 5.5922 7.3711 7.3711 8.9892 8.9892 9.4169 9.4169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5022 0.2415 ( 5894 PWs) bands (ev): -48.3147 -48.3147 -48.3144 -48.3144 -20.3636 -20.3636 -20.3613 -20.3613 -20.1881 -20.1881 -20.1846 -20.1846 -20.1825 -20.1825 -20.1813 -20.1813 -3.4451 -3.4451 -2.7998 -2.7998 -0.4692 -0.4692 0.3703 0.3703 0.4844 0.4844 1.0399 1.0399 1.3985 1.3985 1.7736 1.7736 6.0031 6.0031 7.2441 7.2441 8.5413 8.5413 9.2924 9.2924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0157 0.1127 ( 5909 PWs) bands (ev): -48.3162 -48.3162 -48.3130 -48.3130 -20.3721 -20.3721 -20.3522 -20.3522 -20.1972 -20.1972 -20.1905 -20.1905 -20.1794 -20.1794 -20.1664 -20.1664 -3.9962 -3.9962 -2.7662 -2.7662 0.2009 0.2009 0.3829 0.3829 0.6507 0.6507 1.1100 1.1100 1.3696 1.3696 1.6531 1.6531 6.9988 6.9988 7.9357 7.9357 8.7963 8.7963 9.6980 9.6980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0157 0.3058 ( 5907 PWs) bands (ev): -48.3159 -48.3159 -48.3132 -48.3132 -20.3705 -20.3705 -20.3547 -20.3547 -20.1974 -20.1974 -20.1867 -20.1867 -20.1835 -20.1835 -20.1666 -20.1666 -3.7114 -3.7114 -2.8153 -2.8153 -0.1008 -0.1008 0.3904 0.3904 0.5251 0.5251 1.0170 1.0170 1.3773 1.3773 1.7706 1.7706 6.3918 6.3918 7.1532 7.1532 8.9375 8.9375 9.7868 9.7868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0157 0.4990 ( 5916 PWs) bands (ev): -48.3157 -48.3157 -48.3135 -48.3135 -20.3689 -20.3689 -20.3580 -20.3580 -20.1981 -20.1981 -20.1886 -20.1886 -20.1814 -20.1814 -20.1665 -20.1665 -3.3260 -3.3260 -2.8731 -2.8731 -0.3526 -0.3526 0.3608 0.3608 0.4992 0.4992 0.7673 0.7673 1.4103 1.4103 1.7741 1.7741 5.4574 5.4574 6.6450 6.6450 9.4393 9.4394 9.6803 9.6803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0157 0.6922 ( 5907 PWs) bands (ev): -48.3155 -48.3155 -48.3136 -48.3136 -20.3683 -20.3683 -20.3593 -20.3593 -20.1984 -20.1984 -20.1906 -20.1906 -20.1793 -20.1793 -20.1664 -20.1664 -3.1661 -3.1661 -2.8832 -2.8832 -0.4152 -0.4152 0.3059 0.3059 0.5355 0.5355 0.6188 0.6188 1.4243 1.4243 1.7582 1.7582 5.1441 5.1441 6.4924 6.4924 9.4102 9.4102 9.9388 9.9388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0157-0.4668 ( 5912 PWs) bands (ev): -48.3157 -48.3157 -48.3134 -48.3134 -20.3691 -20.3691 -20.3575 -20.3575 -20.1980 -20.1980 -20.1879 -20.1879 -20.1822 -20.1822 -20.1665 -20.1665 -3.3843 -3.3843 -2.8659 -2.8659 -0.3243 -0.3243 0.3719 0.3719 0.4969 0.4969 0.8111 0.8111 1.4052 1.4052 1.7784 1.7784 5.5797 5.5797 6.7059 6.7059 9.3922 9.3922 9.6734 9.6734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0157-0.2736 ( 5910 PWs) bands (ev): -48.3160 -48.3160 -48.3132 -48.3132 -20.3708 -20.3708 -20.3542 -20.3542 -20.1973 -20.1973 -20.1875 -20.1875 -20.1827 -20.1827 -20.1666 -20.1666 -3.7725 -3.7725 -2.8049 -2.8049 -0.0445 -0.0445 0.3895 0.3895 0.5379 0.5379 1.0477 1.0477 1.3728 1.3728 1.7586 1.7586 6.5601 6.5601 7.2707 7.2707 8.8536 8.8536 9.7553 9.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0157-0.0805 ( 5896 PWs) bands (ev): -48.3162 -48.3162 -48.3129 -48.3129 -20.3722 -20.3722 -20.3520 -20.3520 -20.1972 -20.1972 -20.1907 -20.1907 -20.1791 -20.1791 -20.1663 -20.1663 -4.0202 -4.0202 -2.7621 -2.7621 0.2283 0.2283 0.3822 0.3822 0.6799 0.6799 1.1047 1.1047 1.3729 1.3729 1.6325 1.6325 7.0099 7.0099 8.0265 8.0265 8.8621 8.8621 9.6669 9.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1831 0.2254 ( 5908 PWs) bands (ev): -48.3157 -48.3157 -48.3135 -48.3135 -20.3692 -20.3692 -20.3552 -20.3552 -20.1928 -20.1928 -20.1895 -20.1895 -20.1801 -20.1801 -20.1728 -20.1728 -3.7921 -3.7921 -2.7708 -2.7708 0.1360 0.1360 0.3693 0.3693 0.5548 0.5548 0.8655 0.8655 1.4165 1.4165 1.7157 1.7157 6.2378 6.2378 7.6260 7.6260 9.2137 9.2137 9.3343 9.3343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1831 0.4185 ( 5904 PWs) bands (ev): -48.3154 -48.3154 -48.3138 -48.3138 -20.3673 -20.3673 -20.3581 -20.3581 -20.1939 -20.1939 -20.1857 -20.1857 -20.1838 -20.1838 -20.1721 -20.1721 -3.4323 -3.4323 -2.8628 -2.8628 -0.1201 -0.1201 0.2475 0.2475 0.5088 0.5088 0.7330 0.7330 1.4326 1.4326 1.7587 1.7587 5.4226 5.4226 7.5141 7.5141 9.5403 9.5403 9.7712 9.7712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1831 0.6117 ( 5916 PWs) bands (ev): -48.3152 -48.3152 -48.3139 -48.3139 -20.3661 -20.3661 -20.3604 -20.3604 -20.1947 -20.1947 -20.1895 -20.1895 -20.1798 -20.1798 -20.1717 -20.1717 -3.1448 -3.1448 -2.9210 -2.9210 -0.3186 -0.3186 0.1554 0.1554 0.5228 0.5228 0.6552 0.6552 1.4656 1.4656 1.7481 1.7481 4.6842 4.6842 7.6010 7.6010 9.4557 9.4557 10.0615 10.0615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1831 0.8048 ( 5919 PWs) bands (ev): -48.3152 -48.3152 -48.3139 -48.3139 -20.3664 -20.3664 -20.3599 -20.3599 -20.1945 -20.1945 -20.1887 -20.1887 -20.1807 -20.1807 -20.1718 -20.1718 -3.2101 -3.2101 -2.9106 -2.9106 -0.2729 -0.2729 0.1748 0.1748 0.5196 0.5196 0.6718 0.6718 1.4572 1.4572 1.7520 1.7520 4.8438 4.8438 7.5864 7.5864 9.4818 9.4818 9.9934 9.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1831-0.3541 ( 5908 PWs) bands (ev): -48.3154 -48.3154 -48.3137 -48.3137 -20.3680 -20.3680 -20.3571 -20.3571 -20.1936 -20.1936 -20.1858 -20.1858 -20.1838 -20.1838 -20.1724 -20.1724 -3.5607 -3.5607 -2.8313 -2.8313 -0.0295 -0.0295 0.2958 0.2958 0.5067 0.5067 0.7738 0.7738 1.4219 1.4219 1.7549 1.7549 5.7815 5.7815 7.4643 7.4643 9.5195 9.5195 9.6081 9.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1831-0.1610 ( 5895 PWs) bands (ev): -48.3157 -48.3157 -48.3134 -48.3134 -20.3698 -20.3698 -20.3544 -20.3544 -20.1926 -20.1926 -20.1908 -20.1908 -20.1786 -20.1786 -20.1728 -20.1728 -3.8787 -3.8787 -2.7472 -2.7472 0.1983 0.1983 0.3738 0.3738 0.6131 0.6131 0.9118 0.9118 1.4278 1.4278 1.6767 1.6767 6.2016 6.2016 7.9516 7.9516 9.0863 9.0863 9.2169 9.2169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1831 0.0322 ( 5869 PWs) bands (ev): -48.3158 -48.3158 -48.3133 -48.3133 -20.3703 -20.3703 -20.3536 -20.3536 -20.1928 -20.1928 -20.1917 -20.1917 -20.1770 -20.1770 -20.1728 -20.1728 -3.9697 -3.9697 -2.7221 -2.7221 0.2706 0.2706 0.3574 0.3574 0.6984 0.6984 0.9761 0.9761 1.4902 1.4902 1.5747 1.5747 6.0376 6.0376 8.4903 8.4903 8.9761 8.9761 9.1198 9.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3505 0.3380 ( 5896 PWs) bands (ev): -48.3148 -48.3148 -48.3143 -48.3143 -20.3648 -20.3648 -20.3603 -20.3603 -20.1907 -20.1907 -20.1848 -20.1848 -20.1821 -20.1821 -20.1788 -20.1788 -3.4661 -3.4661 -2.8087 -2.8087 -0.2211 -0.2211 0.3423 0.3423 0.4850 0.4850 0.8063 0.8063 1.4304 1.4304 1.7646 1.7646 5.6814 5.6814 7.3518 7.3518 8.8127 8.8127 9.5842 9.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3505 0.5312 ( 5907 PWs) bands (ev): -48.3146 -48.3146 -48.3145 -48.3145 -20.3632 -20.3632 -20.3625 -20.3625 -20.1902 -20.1902 -20.1893 -20.1893 -20.1787 -20.1787 -20.1781 -20.1781 -3.2208 -3.2208 -2.9047 -2.9047 -0.2775 -0.2775 0.1718 0.1718 0.5166 0.5166 0.6792 0.6792 1.4580 1.4580 1.7688 1.7688 4.9194 4.9194 7.7696 7.7696 9.5622 9.5622 10.0734 10.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3505 0.7244 ( 5916 PWs) bands (ev): -48.3146 -48.3146 -48.3145 -48.3145 -20.3633 -20.3633 -20.3626 -20.3626 -20.1908 -20.1908 -20.1898 -20.1898 -20.1781 -20.1781 -20.1775 -20.1775 -3.1590 -3.1590 -2.9288 -2.9288 -0.2313 -0.2313 0.0823 0.0823 0.5220 0.5220 0.6489 0.6489 1.4727 1.4727 1.7649 1.7649 4.6861 4.6861 7.9693 7.9693 9.7569 9.7569 10.0829 10.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3505 0.9175 ( 5895 PWs) bands (ev): -48.3147 -48.3147 -48.3144 -48.3144 -20.3638 -20.3638 -20.3615 -20.3615 -20.1901 -20.1901 -20.1873 -20.1873 -20.1804 -20.1804 -20.1785 -20.1785 -3.3316 -3.3316 -2.8610 -2.8610 -0.2842 -0.2842 0.2675 0.2675 0.5025 0.5025 0.7385 0.7385 1.4400 1.4400 1.7708 1.7708 5.3149 5.3149 7.4945 7.4945 9.2630 9.2630 9.8474 9.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3505-0.2415 ( 5901 PWs) bands (ev): -48.3150 -48.3150 -48.3141 -48.3141 -20.3659 -20.3659 -20.3591 -20.3591 -20.1919 -20.1919 -20.1832 -20.1832 -20.1827 -20.1827 -20.1785 -20.1785 -3.5957 -3.5957 -2.7597 -2.7597 -0.0964 -0.0964 0.3878 0.3878 0.4826 0.4826 0.8501 0.8501 1.4372 1.4372 1.7462 1.7462 5.7240 5.7240 7.5956 7.5956 8.4140 8.4140 9.2280 9.2280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3505-0.0483 ( 5892 PWs) bands (ev): -48.3152 -48.3152 -48.3139 -48.3139 -20.3673 -20.3673 -20.3577 -20.3577 -20.1941 -20.1941 -20.1835 -20.1835 -20.1817 -20.1817 -20.1765 -20.1765 -3.7500 -3.7500 -2.7040 -2.7040 0.1655 0.1655 0.3639 0.3639 0.5891 0.5891 0.8022 0.8022 1.4882 1.4882 1.6901 1.6901 5.3667 5.3667 8.0340 8.0340 8.3063 8.3063 8.7973 8.7973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3505 0.1449 ( 5899 PWs) bands (ev): -48.3151 -48.3151 -48.3140 -48.3140 -20.3668 -20.3668 -20.3582 -20.3582 -20.1933 -20.1933 -20.1835 -20.1835 -20.1818 -20.1818 -20.1775 -20.1775 -3.6958 -3.6958 -2.7232 -2.7232 0.0532 0.0532 0.3865 0.3865 0.5254 0.5254 0.8455 0.8455 1.4614 1.4614 1.7172 1.7172 5.5274 5.5274 8.0258 8.0258 8.1801 8.1801 8.9295 8.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4865-0.2254 ( 5897 PWs) bands (ev): -48.3152 -48.3152 -48.3140 -48.3140 -20.3657 -20.3657 -20.3599 -20.3599 -20.1921 -20.1921 -20.1880 -20.1880 -20.1824 -20.1824 -20.1735 -20.1735 -3.3699 -3.3699 -2.8364 -2.8364 -0.4447 -0.4447 0.3594 0.3594 0.4944 0.4944 0.9036 0.9036 1.4151 1.4151 1.7917 1.7917 5.6044 5.6044 7.1106 7.1106 8.8399 8.8399 9.7885 9.7885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4865-0.0322 ( 5906 PWs) bands (ev): -48.3153 -48.3153 -48.3138 -48.3138 -20.3670 -20.3670 -20.3587 -20.3587 -20.1941 -20.1941 -20.1866 -20.1866 -20.1829 -20.1829 -20.1721 -20.1721 -3.3695 -3.3695 -2.8765 -2.8765 -0.1761 -0.1761 0.2335 0.2335 0.5109 0.5109 0.7204 0.7204 1.4381 1.4381 1.7592 1.7592 5.2624 5.2624 7.5225 7.5225 9.5095 9.5095 9.8632 9.8632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4865 0.1610 ( 5894 PWs) bands (ev): -48.3152 -48.3152 -48.3139 -48.3139 -20.3663 -20.3663 -20.3593 -20.3593 -20.1930 -20.1930 -20.1872 -20.1872 -20.1827 -20.1827 -20.1729 -20.1729 -3.3668 -3.3668 -2.8561 -2.8561 -0.3590 -0.3590 0.3250 0.3250 0.5007 0.5007 0.8308 0.8308 1.4240 1.4240 1.7792 1.7792 5.4687 5.4687 7.2453 7.2453 9.1552 9.1552 9.9540 9.9540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4865 0.3541 ( 5894 PWs) bands (ev): -48.3150 -48.3150 -48.3141 -48.3141 -20.3644 -20.3644 -20.3614 -20.3614 -20.1908 -20.1908 -20.1901 -20.1901 -20.1809 -20.1809 -20.1744 -20.1744 -3.3975 -3.3975 -2.7872 -2.7872 -0.4901 -0.4901 0.4008 0.4008 0.4847 0.4847 0.9774 0.9774 1.4126 1.4126 1.8055 1.8055 5.5863 5.5863 7.2452 7.2452 8.1686 8.1686 9.6368 9.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4865-0.8048 ( 5896 PWs) bands (ev): -48.3147 -48.3147 -48.3144 -48.3144 -20.3637 -20.3637 -20.3627 -20.3627 -20.1937 -20.1937 -20.1901 -20.1901 -20.1775 -20.1775 -20.1749 -20.1749 -3.4673 -3.4673 -2.7331 -2.7331 -0.2057 -0.2057 0.4150 0.4150 0.4873 0.4873 0.7797 0.7797 1.4577 1.4577 1.7975 1.7975 5.0982 5.0982 7.5839 7.5839 7.8907 7.8907 8.9326 8.9326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4865-0.6117 ( 5897 PWs) bands (ev): -48.3147 -48.3147 -48.3144 -48.3144 -20.3641 -20.3641 -20.3625 -20.3625 -20.1943 -20.1943 -20.1901 -20.1901 -20.1768 -20.1768 -20.1749 -20.1749 -3.4823 -3.4823 -2.7257 -2.7257 -0.0783 -0.0783 0.4057 0.4057 0.4896 0.4896 0.6793 0.6793 1.4694 1.4694 1.7938 1.7938 4.9993 4.9993 7.5543 7.5543 7.9484 7.9484 8.7633 8.7633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4865-0.4185 ( 5889 PWs) bands (ev): -48.3149 -48.3149 -48.3142 -48.3142 -20.3638 -20.3638 -20.3623 -20.3623 -20.1915 -20.1915 -20.1902 -20.1902 -20.1797 -20.1797 -20.1747 -20.1747 -3.4206 -3.4206 -2.7643 -2.7643 -0.4359 -0.4359 0.4118 0.4118 0.4832 0.4832 0.9513 0.9513 1.4243 1.4243 1.8052 1.8052 5.4266 5.4266 7.4637 7.4637 7.9293 7.9293 9.4618 9.4619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3191-0.1127 ( 5912 PWs) bands (ev): -48.3159 -48.3159 -48.3133 -48.3133 -20.3702 -20.3702 -20.3553 -20.3553 -20.1975 -20.1975 -20.1858 -20.1858 -20.1844 -20.1844 -20.1666 -20.1666 -3.6469 -3.6469 -2.8260 -2.8260 -0.1546 -0.1546 0.3905 0.3905 0.5146 0.5146 0.9817 0.9817 1.3824 1.3824 1.7785 1.7785 6.2159 6.2159 7.0455 7.0455 9.0312 9.0312 9.7939 9.7939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3191 0.0805 ( 5916 PWs) bands (ev): -48.3159 -48.3159 -48.3132 -48.3132 -20.3704 -20.3704 -20.3551 -20.3551 -20.1977 -20.1977 -20.1860 -20.1860 -20.1842 -20.1842 -20.1665 -20.1665 -3.6620 -3.6620 -2.8284 -2.8284 -0.0960 -0.0960 0.3865 0.3865 0.5176 0.5176 0.9391 0.9391 1.3831 1.3831 1.7720 1.7720 6.2151 6.2151 7.0947 7.0947 9.1306 9.1306 9.7221 9.7221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3191 0.2736 ( 5897 PWs) bands (ev): -48.3157 -48.3157 -48.3134 -48.3134 -20.3689 -20.3689 -20.3570 -20.3570 -20.1965 -20.1965 -20.1870 -20.1870 -20.1839 -20.1839 -20.1675 -20.1675 -3.5178 -3.5178 -2.8062 -2.8062 -0.4677 -0.4677 0.4109 0.4109 0.5069 0.5069 1.1401 1.1401 1.3787 1.3787 1.8295 1.8295 5.8775 5.8775 7.1031 7.1031 8.3061 8.3061 9.4973 9.4973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3191 0.4668 ( 5896 PWs) bands (ev): -48.3154 -48.3154 -48.3137 -48.3137 -20.3673 -20.3673 -20.3599 -20.3599 -20.1961 -20.1961 -20.1914 -20.1914 -20.1798 -20.1798 -20.1679 -20.1679 -3.3479 -3.3479 -2.7867 -2.7867 -0.5183 -0.5183 0.4216 0.4216 0.5068 0.5068 0.9200 0.9200 1.4204 1.4204 1.8688 1.8688 5.1701 5.1701 7.1213 7.1213 8.0137 8.0137 9.7318 9.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3191-0.6922 ( 5891 PWs) bands (ev): -48.3153 -48.3153 -48.3138 -48.3138 -20.3665 -20.3665 -20.3615 -20.3615 -20.1963 -20.1963 -20.1937 -20.1937 -20.1773 -20.1773 -20.1680 -20.1680 -3.2792 -3.2792 -2.7865 -2.7865 -0.2335 -0.2335 0.3460 0.3460 0.4794 0.4794 0.5978 0.5978 1.4525 1.4525 1.8778 1.8778 4.8389 4.8389 6.9730 6.9730 8.3313 8.3313 8.9829 8.9829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3191-0.4990 ( 5895 PWs) bands (ev): -48.3154 -48.3154 -48.3137 -48.3137 -20.3671 -20.3671 -20.3603 -20.3603 -20.1961 -20.1961 -20.1920 -20.1920 -20.1791 -20.1791 -20.1679 -20.1679 -3.3280 -3.3280 -2.7859 -2.7859 -0.4789 -0.4789 0.4195 0.4195 0.5058 0.5058 0.8463 0.8463 1.4287 1.4287 1.8716 1.8716 5.0790 5.0790 7.0800 7.0800 8.0609 8.0609 9.5727 9.5727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3191-0.3058 ( 5897 PWs) bands (ev): -48.3157 -48.3157 -48.3135 -48.3135 -20.3686 -20.3686 -20.3575 -20.3575 -20.1963 -20.1963 -20.1878 -20.1878 -20.1833 -20.1833 -20.1676 -20.1676 -3.4865 -3.4865 -2.8017 -2.8017 -0.5096 -0.5096 0.4144 0.4144 0.5066 0.5066 1.1384 1.1384 1.3815 1.3815 1.8394 1.8394 5.7548 5.7548 7.1565 7.1565 8.1670 8.1670 9.5300 9.5300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1517 0.0000 ( 5913 PWs) bands (ev): -48.3163 -48.3163 -48.3129 -48.3129 -20.3724 -20.3724 -20.3524 -20.3524 -20.1993 -20.1993 -20.1886 -20.1886 -20.1813 -20.1813 -20.1639 -20.1639 -3.9368 -3.9368 -2.7945 -2.7945 0.1501 0.1501 0.3944 0.3944 0.6328 0.6328 1.0444 1.0444 1.3413 1.3413 1.7194 1.7194 7.2011 7.2011 7.4184 7.4184 8.6691 8.6691 9.8047 9.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1517 0.1932 ( 5908 PWs) bands (ev): -48.3161 -48.3161 -48.3130 -48.3130 -20.3717 -20.3717 -20.3535 -20.3535 -20.1989 -20.1989 -20.1873 -20.1873 -20.1831 -20.1831 -20.1644 -20.1644 -3.8087 -3.8087 -2.8006 -2.8006 -0.1123 -0.1123 0.4007 0.4007 0.5485 0.5485 1.2045 1.2045 1.3440 1.3440 1.7705 1.7705 6.6592 6.6592 7.3398 7.3398 8.6276 8.6276 9.4172 9.4172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1517 0.3863 ( 5901 PWs) bands (ev): -48.3158 -48.3158 -48.3133 -48.3133 -20.3700 -20.3700 -20.3566 -20.3566 -20.1987 -20.1987 -20.1877 -20.1877 -20.1830 -20.1830 -20.1648 -20.1648 -3.4983 -3.4983 -2.8213 -2.8213 -0.4351 -0.4351 0.4235 0.4235 0.5094 0.5094 1.0637 1.0637 1.3829 1.3829 1.8409 1.8409 5.7933 5.7933 6.7816 6.7816 8.5385 8.5385 10.0927 10.0928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1517 0.5795 ( 5908 PWs) bands (ev): -48.3156 -48.3156 -48.3135 -48.3135 -20.3688 -20.3688 -20.3593 -20.3593 -20.1991 -20.1991 -20.1916 -20.1916 -20.1789 -20.1789 -20.1649 -20.1649 -3.2301 -3.2301 -2.8435 -2.8435 -0.4220 -0.4220 0.3896 0.3896 0.4996 0.4996 0.6675 0.6675 1.4213 1.4213 1.8470 1.8470 5.2674 5.2674 6.3063 6.3063 9.0324 9.0324 9.8852 9.8852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0314 0.2254 ( 5902 PWs) bands (ev): -48.3155 -48.3155 -48.3136 -48.3136 -20.3680 -20.3680 -20.3567 -20.3567 -20.1913 -20.1913 -20.1885 -20.1885 -20.1822 -20.1822 -20.1736 -20.1736 -3.6530 -3.6530 -2.7864 -2.7864 -0.2303 -0.2303 0.3801 0.3801 0.4984 0.4984 1.0898 1.0898 1.3910 1.3910 1.7574 1.7574 6.3511 6.3511 7.3688 7.3688 8.6116 8.6116 9.2690 9.2690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0314 0.4185 ( 5897 PWs) bands (ev): -48.3152 -48.3152 -48.3139 -48.3139 -20.3660 -20.3660 -20.3594 -20.3594 -20.1919 -20.1919 -20.1872 -20.1872 -20.1833 -20.1833 -20.1735 -20.1735 -3.4079 -3.4079 -2.8280 -2.8280 -0.4493 -0.4493 0.3668 0.3668 0.4936 0.4936 0.9605 0.9605 1.4079 1.4079 1.7901 1.7901 5.7409 5.7409 7.1320 7.1320 8.7647 8.7647 9.6138 9.6138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0314 0.6117 ( 5899 PWs) bands (ev): -48.3150 -48.3150 -48.3141 -48.3141 -20.3648 -20.3648 -20.3615 -20.3615 -20.1927 -20.1927 -20.1907 -20.1907 -20.1794 -20.1794 -20.1732 -20.1732 -3.2440 -3.2440 -2.8692 -2.8692 -0.2882 -0.2882 0.2626 0.2626 0.5043 0.5043 0.6369 0.6369 1.4420 1.4420 1.7933 1.7933 5.1449 5.1449 7.0349 7.0349 9.3440 9.3440 9.8313 9.8313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0314 0.8048 ( 5891 PWs) bands (ev): -48.3150 -48.3150 -48.3140 -48.3140 -20.3651 -20.3651 -20.3610 -20.3610 -20.1925 -20.1925 -20.1899 -20.1899 -20.1802 -20.1802 -20.1732 -20.1732 -3.2792 -3.2792 -2.8592 -2.8592 -0.3661 -0.3661 0.3147 0.3147 0.4990 0.4990 0.7236 0.7236 1.4340 1.4340 1.7934 1.7934 5.2735 5.2735 7.0568 7.0568 9.1211 9.1211 10.0158 10.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0314-0.3541 ( 5898 PWs) bands (ev): -48.3153 -48.3153 -48.3138 -48.3138 -20.3667 -20.3667 -20.3585 -20.3585 -20.1916 -20.1916 -20.1856 -20.1856 -20.1850 -20.1850 -20.1737 -20.1737 -3.4903 -3.4903 -2.8117 -2.8117 -0.4208 -0.4208 0.3754 0.3754 0.4932 0.4932 1.0512 1.0512 1.3946 1.3946 1.7839 1.7839 6.0218 6.0218 7.1798 7.1798 8.6484 8.6484 9.3358 9.3358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0314-0.1610 ( 5908 PWs) bands (ev): -48.3156 -48.3156 -48.3136 -48.3136 -20.3686 -20.3686 -20.3560 -20.3560 -20.1917 -20.1917 -20.1893 -20.1893 -20.1811 -20.1811 -20.1733 -20.1733 -3.7182 -3.7182 -2.7785 -2.7785 -0.0940 -0.0940 0.3787 0.3787 0.5078 0.5078 1.0345 1.0345 1.4011 1.4011 1.7401 1.7401 6.3358 6.3358 7.4984 7.4984 8.7255 8.7255 9.4725 9.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0314 0.0322 ( 5915 PWs) bands (ev): -48.3157 -48.3157 -48.3135 -48.3135 -20.3692 -20.3692 -20.3553 -20.3553 -20.1928 -20.1928 -20.1895 -20.1895 -20.1802 -20.1802 -20.1729 -20.1729 -3.7890 -3.7890 -2.7711 -2.7711 0.1238 0.1238 0.3702 0.3702 0.5499 0.5499 0.8776 0.8776 1.4158 1.4158 1.7168 1.7168 6.2431 6.2431 7.6217 7.6217 9.1382 9.1382 9.4074 9.4074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989 0.3380 ( 5896 PWs) bands (ev): -48.3148 -48.3148 -48.3143 -48.3143 -20.3648 -20.3648 -20.3603 -20.3603 -20.1907 -20.1907 -20.1848 -20.1848 -20.1821 -20.1821 -20.1788 -20.1788 -3.4661 -3.4661 -2.8087 -2.8087 -0.2211 -0.2211 0.3423 0.3423 0.4850 0.4850 0.8063 0.8063 1.4304 1.4304 1.7646 1.7646 5.6814 5.6814 7.3518 7.3518 8.8127 8.8127 9.5842 9.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989 0.5312 ( 5907 PWs) bands (ev): -48.3146 -48.3146 -48.3145 -48.3145 -20.3632 -20.3632 -20.3625 -20.3625 -20.1902 -20.1902 -20.1893 -20.1893 -20.1787 -20.1787 -20.1781 -20.1781 -3.2208 -3.2208 -2.9047 -2.9047 -0.2775 -0.2775 0.1718 0.1718 0.5166 0.5166 0.6792 0.6792 1.4580 1.4580 1.7688 1.7688 4.9194 4.9194 7.7696 7.7696 9.5622 9.5622 10.0734 10.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989 0.7244 ( 5916 PWs) bands (ev): -48.3146 -48.3146 -48.3145 -48.3145 -20.3633 -20.3633 -20.3626 -20.3626 -20.1908 -20.1908 -20.1898 -20.1898 -20.1781 -20.1781 -20.1775 -20.1775 -3.1590 -3.1590 -2.9288 -2.9288 -0.2313 -0.2313 0.0823 0.0823 0.5220 0.5220 0.6489 0.6489 1.4727 1.4727 1.7649 1.7649 4.6861 4.6861 7.9693 7.9693 9.7569 9.7569 10.0829 10.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1989 0.9175 ( 5895 PWs) bands (ev): -48.3147 -48.3147 -48.3144 -48.3144 -20.3638 -20.3638 -20.3615 -20.3615 -20.1901 -20.1901 -20.1873 -20.1873 -20.1804 -20.1804 -20.1785 -20.1785 -3.3316 -3.3316 -2.8610 -2.8610 -0.2842 -0.2842 0.2675 0.2675 0.5025 0.5025 0.7385 0.7385 1.4400 1.4400 1.7708 1.7708 5.3149 5.3149 7.4945 7.4945 9.2630 9.2630 9.8474 9.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989-0.2415 ( 5901 PWs) bands (ev): -48.3150 -48.3150 -48.3141 -48.3141 -20.3659 -20.3659 -20.3591 -20.3591 -20.1919 -20.1919 -20.1832 -20.1832 -20.1827 -20.1827 -20.1785 -20.1785 -3.5957 -3.5957 -2.7597 -2.7597 -0.0964 -0.0964 0.3878 0.3878 0.4826 0.4826 0.8501 0.8501 1.4372 1.4372 1.7462 1.7462 5.7240 5.7240 7.5956 7.5956 8.4140 8.4140 9.2280 9.2280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989-0.0483 ( 5892 PWs) bands (ev): -48.3152 -48.3152 -48.3139 -48.3139 -20.3673 -20.3673 -20.3577 -20.3577 -20.1941 -20.1941 -20.1835 -20.1835 -20.1817 -20.1817 -20.1765 -20.1765 -3.7500 -3.7500 -2.7040 -2.7040 0.1655 0.1655 0.3639 0.3639 0.5891 0.5891 0.8022 0.8022 1.4882 1.4882 1.6901 1.6901 5.3667 5.3667 8.0340 8.0340 8.3063 8.3063 8.7973 8.7973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989 0.1449 ( 5899 PWs) bands (ev): -48.3151 -48.3151 -48.3140 -48.3140 -20.3668 -20.3668 -20.3582 -20.3582 -20.1933 -20.1933 -20.1835 -20.1835 -20.1818 -20.1818 -20.1775 -20.1775 -3.6958 -3.6958 -2.7232 -2.7232 0.0532 0.0532 0.3865 0.3865 0.5254 0.5254 0.8455 0.8455 1.4614 1.4614 1.7172 1.7172 5.5274 5.5274 8.0258 8.0258 8.1801 8.1801 8.9295 8.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3663 0.4507 ( 5891 PWs) bands (ev): -48.3150 -48.3150 -48.3141 -48.3141 -20.3648 -20.3648 -20.3616 -20.3616 -20.1928 -20.1928 -20.1909 -20.1909 -20.1791 -20.1791 -20.1731 -20.1731 -3.2320 -3.2320 -2.8728 -2.8728 -0.2480 -0.2480 0.2311 0.2311 0.5078 0.5078 0.6057 0.6057 1.4448 1.4448 1.7932 1.7932 5.1012 5.1012 7.0275 7.0275 9.5389 9.5389 9.6434 9.6434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3663 0.6439 ( 5914 PWs) bands (ev): -48.3152 -48.3152 -48.3140 -48.3140 -20.3660 -20.3660 -20.3606 -20.3606 -20.1947 -20.1947 -20.1898 -20.1898 -20.1795 -20.1795 -20.1717 -20.1717 -3.1245 -3.1245 -2.9232 -2.9232 -0.3329 -0.3329 0.1504 0.1504 0.5240 0.5240 0.6477 0.6477 1.4675 1.4675 1.7485 1.7485 4.6425 4.6425 7.5813 7.5813 9.4784 9.4784 10.0761 10.0761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3663 0.8370 ( 5916 PWs) bands (ev): -48.3151 -48.3151 -48.3141 -48.3141 -20.3654 -20.3654 -20.3611 -20.3611 -20.1937 -20.1937 -20.1904 -20.1904 -20.1794 -20.1794 -20.1725 -20.1725 -3.1757 -3.1757 -2.9024 -2.9024 -0.2898 -0.2898 0.1900 0.1900 0.5209 0.5209 0.6163 0.6163 1.4507 1.4507 1.7780 1.7780 4.9111 4.9111 7.1980 7.1980 9.8229 9.8229 9.9653 9.9653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3663 1.0302 ( 5887 PWs) bands (ev): -48.3148 -48.3148 -48.3143 -48.3143 -20.3634 -20.3634 -20.3630 -20.3630 -20.1929 -20.1929 -20.1909 -20.1909 -20.1779 -20.1779 -20.1743 -20.1743 -3.3793 -3.3793 -2.7878 -2.7878 -0.1294 -0.1294 0.3514 0.3514 0.4620 0.4620 0.6163 0.6163 1.4512 1.4512 1.8034 1.8034 5.1956 5.1956 7.1937 7.1937 8.4298 8.4298 9.0558 9.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3663-0.1288 ( 5889 PWs) bands (ev): -48.3146 -48.3146 -48.3145 -48.3145 -20.3651 -20.3651 -20.3618 -20.3618 -20.1959 -20.1959 -20.1897 -20.1897 -20.1753 -20.1753 -20.1751 -20.1751 -3.5689 -3.5689 -2.6748 -2.6748 0.0976 0.0976 0.3548 0.3548 0.5778 0.5778 0.6601 0.6601 1.5076 1.5076 1.7720 1.7720 4.6956 4.6956 7.2187 7.2187 8.2762 8.2762 8.6670 8.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3663 0.0644 ( 5895 PWs) bands (ev): -48.3146 -48.3146 -48.3145 -48.3145 -20.3655 -20.3655 -20.3615 -20.3615 -20.1965 -20.1965 -20.1896 -20.1896 -20.1752 -20.1752 -20.1747 -20.1747 -3.6006 -3.6006 -2.6560 -2.6560 0.1653 0.1653 0.3178 0.3178 0.6064 0.6064 0.6828 0.6828 1.5285 1.5285 1.7596 1.7596 4.5712 4.5712 7.0643 7.0643 8.2401 8.2401 8.9169 8.9169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3663 0.2575 ( 5877 PWs) bands (ev): -48.3147 -48.3147 -48.3144 -48.3144 -20.3638 -20.3638 -20.3627 -20.3627 -20.1939 -20.1939 -20.1903 -20.1903 -20.1770 -20.1770 -20.1747 -20.1747 -3.4536 -3.4536 -2.7436 -2.7436 -0.0564 -0.0564 0.3987 0.3987 0.4637 0.4637 0.6281 0.6281 1.4645 1.4645 1.7975 1.7975 5.0558 5.0558 7.4945 7.4945 8.0121 8.0121 8.8061 8.8061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4708-0.1127 ( 5906 PWs) bands (ev): -48.3156 -48.3156 -48.3135 -48.3135 -20.3685 -20.3685 -20.3587 -20.3587 -20.1983 -20.1983 -20.1898 -20.1898 -20.1802 -20.1802 -20.1664 -20.1664 -3.2318 -3.2318 -2.8816 -2.8816 -0.3920 -0.3920 0.3340 0.3340 0.5112 0.5112 0.6891 0.6891 1.4185 1.4185 1.7653 1.7653 5.2706 5.2706 6.5533 6.5533 9.4407 9.4407 9.7906 9.7906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4708 0.0805 ( 5909 PWs) bands (ev): -48.3156 -48.3156 -48.3135 -48.3135 -20.3687 -20.3687 -20.3586 -20.3586 -20.1985 -20.1985 -20.1896 -20.1896 -20.1803 -20.1803 -20.1663 -20.1663 -3.2312 -3.2312 -2.8855 -2.8855 -0.3854 -0.3854 0.3261 0.3261 0.5144 0.5144 0.6906 0.6906 1.4184 1.4184 1.7503 1.7503 5.2357 5.2357 6.6157 6.6157 9.3053 9.3053 9.9037 9.9037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4708 0.2736 ( 5902 PWs) bands (ev): -48.3154 -48.3154 -48.3137 -48.3137 -20.3673 -20.3673 -20.3602 -20.3602 -20.1968 -20.1968 -20.1918 -20.1918 -20.1790 -20.1790 -20.1676 -20.1676 -3.2662 -3.2662 -2.8248 -2.8248 -0.4026 -0.4026 0.3897 0.3897 0.4935 0.4935 0.6962 0.6962 1.4308 1.4308 1.8522 1.8522 5.1555 5.1555 6.6943 6.6943 8.6513 8.6513 9.6629 9.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4708 0.4668 ( 5883 PWs) bands (ev): -48.3151 -48.3151 -48.3139 -48.3139 -20.3658 -20.3658 -20.3625 -20.3625 -20.1957 -20.1957 -20.1952 -20.1952 -20.1761 -20.1761 -20.1684 -20.1684 -3.3750 -3.3750 -2.7057 -2.7057 -0.2249 -0.2249 0.4050 0.4050 0.5334 0.5334 0.6851 0.6851 1.4755 1.4755 1.8927 1.8927 4.4843 4.4843 7.1369 7.1369 8.0635 8.0635 8.6613 8.6613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4708-0.6922 ( 5881 PWs) bands (ev): -48.3150 -48.3150 -48.3141 -48.3141 -20.3651 -20.3651 -20.3638 -20.3638 -20.1974 -20.1974 -20.1952 -20.1952 -20.1742 -20.1742 -20.1686 -20.1686 -3.4416 -3.4416 -2.6454 -2.6454 0.0576 0.0576 0.3341 0.3341 0.5592 0.5592 0.6228 0.6228 1.5147 1.5147 1.8878 1.8878 4.1269 4.1269 6.6586 6.6586 8.1286 8.1286 8.8705 8.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4708-0.4990 ( 5877 PWs) bands (ev): -48.3151 -48.3151 -48.3140 -48.3140 -20.3655 -20.3655 -20.3629 -20.3629 -20.1960 -20.1960 -20.1953 -20.1953 -20.1755 -20.1755 -20.1685 -20.1685 -3.3924 -3.3924 -2.6891 -2.6891 -0.1730 -0.1730 0.3991 0.3991 0.5424 0.5424 0.6735 0.6735 1.4847 1.4847 1.8927 1.8927 4.3890 4.3890 7.0137 7.0137 8.1929 8.1929 8.5838 8.5838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4708-0.3058 ( 5902 PWs) bands (ev): -48.3154 -48.3154 -48.3137 -48.3137 -20.3671 -20.3671 -20.3606 -20.3606 -20.1965 -20.1965 -20.1924 -20.1924 -20.1786 -20.1786 -20.1678 -20.1678 -3.2813 -3.2813 -2.8060 -2.8060 -0.3909 -0.3909 0.3987 0.3987 0.4945 0.4945 0.6991 0.6991 1.4361 1.4361 1.8651 1.8651 5.0515 5.0515 6.8467 6.8467 8.4056 8.4056 9.4615 9.4615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3034-0.0000 ( 5916 PWs) bands (ev): -48.3159 -48.3159 -48.3132 -48.3132 -20.3705 -20.3705 -20.3563 -20.3563 -20.2000 -20.2000 -20.1873 -20.1873 -20.1826 -20.1826 -20.1639 -20.1639 -3.4525 -3.4525 -2.8691 -2.8691 -0.2401 -0.2401 0.4250 0.4250 0.4748 0.4748 0.8141 0.8141 1.3806 1.3806 1.7607 1.7607 6.0001 6.0001 6.3197 6.3197 9.1753 9.1753 9.7296 9.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3034 0.1932 ( 5899 PWs) bands (ev): -48.3158 -48.3158 -48.3133 -48.3133 -20.3697 -20.3697 -20.3573 -20.3573 -20.1991 -20.1991 -20.1888 -20.1888 -20.1817 -20.1817 -20.1647 -20.1647 -3.4036 -3.4036 -2.8404 -2.8404 -0.4294 -0.4294 0.4264 0.4264 0.4951 0.4951 0.9172 0.9172 1.3938 1.3938 1.8280 1.8280 5.7185 5.7185 6.4339 6.4339 8.8843 8.8843 9.9969 9.9969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3034 0.3863 ( 5888 PWs) bands (ev): -48.3155 -48.3155 -48.3136 -48.3136 -20.3681 -20.3681 -20.3598 -20.3598 -20.1978 -20.1978 -20.1926 -20.1926 -20.1788 -20.1788 -20.1657 -20.1657 -3.3369 -3.3369 -2.7644 -2.7644 -0.5372 -0.5372 0.4247 0.4247 0.5350 0.5350 0.9208 0.9208 1.4287 1.4287 1.9200 1.9200 4.8429 4.8429 7.3236 7.3236 7.7123 7.7123 9.5042 9.5042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3034 0.5795 ( 5867 PWs) bands (ev): -48.3153 -48.3153 -48.3138 -48.3138 -20.3670 -20.3670 -20.3619 -20.3619 -20.1974 -20.1974 -20.1957 -20.1957 -20.1757 -20.1757 -20.1659 -20.1659 -3.3271 -3.3271 -2.7061 -2.7061 -0.2441 -0.2441 0.3960 0.3960 0.5389 0.5389 0.6512 0.6512 1.4762 1.4762 1.9512 1.9512 4.2876 4.2876 7.0451 7.0451 8.0625 8.0625 8.6229 8.6229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1360 0.1127 ( 5912 PWs) bands (ev): -48.3159 -48.3159 -48.3133 -48.3133 -20.3702 -20.3702 -20.3553 -20.3553 -20.1975 -20.1975 -20.1858 -20.1858 -20.1844 -20.1844 -20.1666 -20.1666 -3.6469 -3.6469 -2.8260 -2.8260 -0.1546 -0.1546 0.3905 0.3905 0.5146 0.5146 0.9817 0.9817 1.3824 1.3824 1.7785 1.7785 6.2159 6.2159 7.0455 7.0455 9.0312 9.0312 9.7939 9.7939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1360 0.3058 ( 5897 PWs) bands (ev): -48.3157 -48.3157 -48.3135 -48.3135 -20.3686 -20.3686 -20.3575 -20.3575 -20.1963 -20.1963 -20.1878 -20.1878 -20.1833 -20.1833 -20.1676 -20.1676 -3.4865 -3.4865 -2.8017 -2.8017 -0.5096 -0.5096 0.4144 0.4144 0.5066 0.5066 1.1384 1.1384 1.3815 1.3815 1.8394 1.8394 5.7548 5.7548 7.1565 7.1565 8.1670 8.1670 9.5300 9.5300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1360 0.4990 ( 5895 PWs) bands (ev): -48.3154 -48.3154 -48.3137 -48.3137 -20.3671 -20.3671 -20.3603 -20.3603 -20.1961 -20.1961 -20.1920 -20.1920 -20.1791 -20.1791 -20.1679 -20.1679 -3.3280 -3.3280 -2.7859 -2.7859 -0.4789 -0.4789 0.4195 0.4195 0.5058 0.5058 0.8463 0.8463 1.4287 1.4287 1.8716 1.8716 5.0790 5.0790 7.0800 7.0800 8.0609 8.0609 9.5727 9.5727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1360 0.6922 ( 5891 PWs) bands (ev): -48.3153 -48.3153 -48.3138 -48.3138 -20.3665 -20.3665 -20.3615 -20.3615 -20.1963 -20.1963 -20.1937 -20.1937 -20.1773 -20.1773 -20.1680 -20.1680 -3.2792 -3.2792 -2.7865 -2.7865 -0.2335 -0.2335 0.3460 0.3460 0.4794 0.4794 0.5978 0.5978 1.4525 1.4525 1.8778 1.8778 4.8389 4.8389 6.9730 6.9730 8.3313 8.3313 8.9829 8.9829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1360-0.4668 ( 5896 PWs) bands (ev): -48.3154 -48.3154 -48.3137 -48.3137 -20.3673 -20.3673 -20.3599 -20.3599 -20.1961 -20.1961 -20.1914 -20.1914 -20.1798 -20.1798 -20.1679 -20.1679 -3.3479 -3.3479 -2.7867 -2.7867 -0.5183 -0.5183 0.4216 0.4216 0.5068 0.5068 0.9200 0.9200 1.4204 1.4204 1.8688 1.8688 5.1701 5.1701 7.1213 7.1213 8.0137 8.0137 9.7317 9.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1360-0.2736 ( 5897 PWs) bands (ev): -48.3157 -48.3157 -48.3134 -48.3134 -20.3689 -20.3689 -20.3570 -20.3570 -20.1965 -20.1965 -20.1870 -20.1870 -20.1839 -20.1839 -20.1675 -20.1675 -3.5178 -3.5178 -2.8062 -2.8062 -0.4677 -0.4677 0.4109 0.4109 0.5069 0.5069 1.1401 1.1401 1.3787 1.3787 1.8295 1.8295 5.8775 5.8775 7.1031 7.1031 8.3061 8.3061 9.4973 9.4973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1360-0.0805 ( 5916 PWs) bands (ev): -48.3159 -48.3159 -48.3132 -48.3132 -20.3704 -20.3704 -20.3551 -20.3551 -20.1977 -20.1977 -20.1860 -20.1860 -20.1842 -20.1842 -20.1665 -20.1665 -3.6620 -3.6620 -2.8284 -2.8284 -0.0960 -0.0960 0.3865 0.3865 0.5176 0.5176 0.9391 0.9391 1.3831 1.3831 1.7720 1.7720 6.2151 6.2151 7.0947 7.0947 9.1306 9.1306 9.7221 9.7221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0472-0.3380 ( 5900 PWs) bands (ev): -48.3146 -48.3146 -48.3146 -48.3146 -20.3627 -20.3627 -20.3621 -20.3621 -20.1860 -20.1860 -20.1854 -20.1854 -20.1829 -20.1829 -20.1824 -20.1824 -3.4379 -3.4379 -2.7966 -2.7966 -0.5357 -0.5357 0.3736 0.3736 0.4846 0.4846 1.1139 1.1139 1.3809 1.3809 1.7762 1.7762 6.1559 6.1559 7.1675 7.1675 8.4725 8.4725 9.0712 9.0712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0472-0.1449 ( 5899 PWs) bands (ev): -48.3148 -48.3148 -48.3143 -48.3143 -20.3646 -20.3646 -20.3605 -20.3605 -20.1902 -20.1902 -20.1848 -20.1848 -20.1822 -20.1822 -20.1793 -20.1793 -3.4609 -3.4609 -2.8066 -2.8066 -0.2928 -0.2928 0.3541 0.3541 0.4846 0.4846 0.8684 0.8684 1.4241 1.4241 1.7670 1.7670 5.7492 5.7492 7.3343 7.3343 8.7299 8.7299 9.6451 9.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0472 0.0483 ( 5900 PWs) bands (ev): -48.3149 -48.3149 -48.3142 -48.3142 -20.3652 -20.3652 -20.3600 -20.3600 -20.1914 -20.1914 -20.1849 -20.1849 -20.1820 -20.1820 -20.1781 -20.1781 -3.4735 -3.4735 -2.8116 -2.8116 -0.0901 -0.0901 0.3064 0.3064 0.4864 0.4864 0.7081 0.7081 1.4386 1.4386 1.7608 1.7608 5.5922 5.5922 7.3711 7.3711 8.9892 8.9892 9.4169 9.4169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0472 0.2415 ( 5894 PWs) bands (ev): -48.3147 -48.3147 -48.3144 -48.3144 -20.3636 -20.3636 -20.3613 -20.3613 -20.1881 -20.1881 -20.1846 -20.1846 -20.1825 -20.1825 -20.1813 -20.1813 -3.4451 -3.4451 -2.7998 -2.7998 -0.4692 -0.4692 0.3703 0.3703 0.4844 0.4844 1.0399 1.0399 1.3985 1.3985 1.7736 1.7736 6.0031 6.0031 7.2441 7.2441 8.5413 8.5413 9.2924 9.2924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1202-0.2254 ( 5897 PWs) bands (ev): -48.3152 -48.3152 -48.3140 -48.3140 -20.3657 -20.3657 -20.3599 -20.3599 -20.1921 -20.1921 -20.1880 -20.1880 -20.1824 -20.1824 -20.1735 -20.1735 -3.3699 -3.3699 -2.8364 -2.8364 -0.4447 -0.4447 0.3594 0.3594 0.4944 0.4944 0.9036 0.9036 1.4151 1.4151 1.7917 1.7917 5.6044 5.6044 7.1106 7.1106 8.8399 8.8399 9.7885 9.7885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1202-0.0322 ( 5906 PWs) bands (ev): -48.3153 -48.3153 -48.3138 -48.3138 -20.3670 -20.3670 -20.3587 -20.3587 -20.1941 -20.1941 -20.1866 -20.1866 -20.1829 -20.1829 -20.1721 -20.1721 -3.3695 -3.3695 -2.8765 -2.8765 -0.1761 -0.1761 0.2335 0.2335 0.5109 0.5109 0.7204 0.7204 1.4381 1.4381 1.7592 1.7592 5.2624 5.2624 7.5225 7.5225 9.5095 9.5095 9.8632 9.8632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1202 0.1610 ( 5894 PWs) bands (ev): -48.3152 -48.3152 -48.3139 -48.3139 -20.3663 -20.3663 -20.3593 -20.3593 -20.1930 -20.1930 -20.1872 -20.1872 -20.1827 -20.1827 -20.1729 -20.1729 -3.3668 -3.3668 -2.8561 -2.8561 -0.3590 -0.3590 0.3250 0.3250 0.5007 0.5007 0.8308 0.8308 1.4240 1.4240 1.7792 1.7792 5.4687 5.4687 7.2453 7.2453 9.1552 9.1552 9.9540 9.9540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1202 0.3541 ( 5894 PWs) bands (ev): -48.3150 -48.3150 -48.3141 -48.3141 -20.3644 -20.3644 -20.3614 -20.3614 -20.1908 -20.1908 -20.1901 -20.1901 -20.1809 -20.1809 -20.1744 -20.1744 -3.3975 -3.3975 -2.7872 -2.7872 -0.4901 -0.4901 0.4008 0.4008 0.4847 0.4847 0.9774 0.9774 1.4126 1.4126 1.8055 1.8055 5.5863 5.5863 7.2452 7.2452 8.1686 8.1686 9.6368 9.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1202-0.8048 ( 5896 PWs) bands (ev): -48.3147 -48.3147 -48.3144 -48.3144 -20.3637 -20.3637 -20.3627 -20.3627 -20.1937 -20.1937 -20.1901 -20.1901 -20.1775 -20.1775 -20.1749 -20.1749 -3.4673 -3.4673 -2.7331 -2.7331 -0.2057 -0.2057 0.4150 0.4150 0.4873 0.4873 0.7797 0.7797 1.4577 1.4577 1.7975 1.7975 5.0982 5.0982 7.5839 7.5839 7.8907 7.8907 8.9326 8.9326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1202-0.6117 ( 5897 PWs) bands (ev): -48.3147 -48.3147 -48.3144 -48.3144 -20.3641 -20.3641 -20.3625 -20.3625 -20.1943 -20.1943 -20.1901 -20.1901 -20.1768 -20.1768 -20.1749 -20.1749 -3.4823 -3.4823 -2.7257 -2.7257 -0.0783 -0.0783 0.4057 0.4057 0.4896 0.4896 0.6793 0.6793 1.4694 1.4694 1.7938 1.7938 4.9993 4.9993 7.5543 7.5543 7.9484 7.9484 8.7633 8.7633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1202-0.4185 ( 5889 PWs) bands (ev): -48.3149 -48.3149 -48.3142 -48.3142 -20.3638 -20.3638 -20.3623 -20.3623 -20.1915 -20.1915 -20.1902 -20.1902 -20.1797 -20.1797 -20.1747 -20.1747 -3.4206 -3.4206 -2.7643 -2.7643 -0.4359 -0.4359 0.4118 0.4118 0.4832 0.4832 0.9513 0.9513 1.4243 1.4243 1.8052 1.8052 5.4266 5.4266 7.4637 7.4637 7.9293 7.9293 9.4618 9.4618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2876-0.1127 ( 5906 PWs) bands (ev): -48.3156 -48.3156 -48.3135 -48.3135 -20.3685 -20.3685 -20.3587 -20.3587 -20.1983 -20.1983 -20.1898 -20.1898 -20.1802 -20.1802 -20.1664 -20.1664 -3.2318 -3.2318 -2.8816 -2.8816 -0.3920 -0.3920 0.3340 0.3340 0.5112 0.5112 0.6891 0.6891 1.4185 1.4185 1.7653 1.7653 5.2706 5.2706 6.5533 6.5533 9.4407 9.4407 9.7906 9.7906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2876 0.0805 ( 5909 PWs) bands (ev): -48.3156 -48.3156 -48.3135 -48.3135 -20.3687 -20.3687 -20.3586 -20.3586 -20.1985 -20.1985 -20.1896 -20.1896 -20.1803 -20.1803 -20.1663 -20.1663 -3.2312 -3.2312 -2.8855 -2.8855 -0.3854 -0.3854 0.3261 0.3261 0.5144 0.5144 0.6906 0.6906 1.4184 1.4184 1.7503 1.7503 5.2357 5.2357 6.6157 6.6157 9.3053 9.3053 9.9037 9.9037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2876 0.2736 ( 5902 PWs) bands (ev): -48.3154 -48.3154 -48.3137 -48.3137 -20.3673 -20.3673 -20.3602 -20.3602 -20.1968 -20.1968 -20.1918 -20.1918 -20.1790 -20.1790 -20.1676 -20.1676 -3.2662 -3.2662 -2.8248 -2.8248 -0.4026 -0.4026 0.3897 0.3897 0.4935 0.4935 0.6962 0.6962 1.4308 1.4308 1.8522 1.8522 5.1555 5.1555 6.6943 6.6943 8.6513 8.6513 9.6629 9.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2876 0.4668 ( 5883 PWs) bands (ev): -48.3151 -48.3151 -48.3139 -48.3139 -20.3658 -20.3658 -20.3625 -20.3625 -20.1957 -20.1957 -20.1952 -20.1952 -20.1761 -20.1761 -20.1684 -20.1684 -3.3750 -3.3750 -2.7057 -2.7057 -0.2249 -0.2249 0.4050 0.4050 0.5334 0.5334 0.6851 0.6851 1.4755 1.4755 1.8927 1.8927 4.4843 4.4843 7.1369 7.1369 8.0635 8.0635 8.6613 8.6613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2876-0.6922 ( 5881 PWs) bands (ev): -48.3150 -48.3150 -48.3141 -48.3141 -20.3651 -20.3651 -20.3638 -20.3638 -20.1974 -20.1974 -20.1952 -20.1952 -20.1742 -20.1742 -20.1686 -20.1686 -3.4416 -3.4416 -2.6454 -2.6454 0.0576 0.0576 0.3341 0.3341 0.5592 0.5592 0.6228 0.6228 1.5147 1.5147 1.8878 1.8878 4.1269 4.1269 6.6586 6.6586 8.1286 8.1286 8.8705 8.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2876-0.4990 ( 5877 PWs) bands (ev): -48.3151 -48.3151 -48.3140 -48.3140 -20.3655 -20.3655 -20.3629 -20.3629 -20.1960 -20.1960 -20.1953 -20.1953 -20.1755 -20.1755 -20.1685 -20.1685 -3.3924 -3.3924 -2.6891 -2.6891 -0.1730 -0.1730 0.3991 0.3991 0.5424 0.5424 0.6735 0.6735 1.4847 1.4847 1.8927 1.8927 4.3890 4.3890 7.0137 7.0137 8.1929 8.1929 8.5838 8.5838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2876-0.3058 ( 5902 PWs) bands (ev): -48.3154 -48.3154 -48.3137 -48.3137 -20.3671 -20.3671 -20.3606 -20.3606 -20.1965 -20.1965 -20.1924 -20.1924 -20.1786 -20.1786 -20.1678 -20.1678 -3.2813 -3.2813 -2.8060 -2.8060 -0.3909 -0.3909 0.3987 0.3987 0.4945 0.4945 0.6991 0.6991 1.4361 1.4361 1.8651 1.8651 5.0515 5.0515 6.8467 6.8467 8.4056 8.4056 9.4615 9.4615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5494-0.6761 ( 5926 PWs) bands (ev): -48.3157 -48.3157 -48.3134 -48.3134 -20.3697 -20.3697 -20.3585 -20.3585 -20.2006 -20.2006 -20.1904 -20.1904 -20.1794 -20.1794 -20.1638 -20.1638 -3.1764 -3.1764 -2.8684 -2.8684 -0.4815 -0.4815 0.3572 0.3572 0.5622 0.5622 0.6450 0.6450 1.3968 1.3968 1.7073 1.7073 5.5740 5.5740 5.9257 5.9257 8.9578 8.9578 10.1141 10.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5494-0.4829 ( 5926 PWs) bands (ev): -48.3157 -48.3157 -48.3135 -48.3135 -20.3689 -20.3689 -20.3595 -20.3595 -20.1995 -20.1995 -20.1918 -20.1918 -20.1786 -20.1786 -20.1647 -20.1647 -3.1817 -3.1817 -2.8573 -2.8573 -0.4036 -0.4036 0.3495 0.3495 0.5247 0.5247 0.5883 0.5883 1.4208 1.4208 1.8200 1.8200 5.3499 5.3499 6.0800 6.0800 9.5819 9.5819 9.7289 9.7290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5494-0.2897 ( 5886 PWs) bands (ev): -48.3154 -48.3154 -48.3137 -48.3137 -20.3673 -20.3673 -20.3616 -20.3616 -20.1978 -20.1978 -20.1951 -20.1951 -20.1762 -20.1762 -20.1657 -20.1657 -3.2837 -3.2837 -2.7453 -2.7453 -0.2010 -0.2010 0.3395 0.3395 0.4861 0.4861 0.6084 0.6084 1.4670 1.4670 1.9404 1.9404 4.4560 4.4560 7.1350 7.1350 8.0041 8.0041 8.7115 8.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5494-0.0966 ( 5862 PWs) bands (ev): -48.3151 -48.3151 -48.3139 -48.3139 -20.3663 -20.3663 -20.3634 -20.3634 -20.1980 -20.1980 -20.1970 -20.1970 -20.1736 -20.1736 -20.1662 -20.1662 -3.3967 -3.3967 -2.6302 -2.6302 0.0617 0.0617 0.3173 0.3173 0.5423 0.5423 0.6266 0.6266 1.5164 1.5164 1.9550 1.9550 3.8763 3.8763 6.4346 6.4346 8.0441 8.0441 9.0343 9.0343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.8307 ev ! total energy = -264.67211358 Ry Harris-Foulkes estimate = -264.67211358 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -183.66410744 Ry hartree contribution = 103.72227287 Ry xc contribution = -56.15489400 Ry ewald contribution = -128.57538501 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Na2H4Pt.save init_run : 4.32s CPU 4.48s WALL ( 1 calls) electrons : 115.26s CPU 117.15s WALL ( 1 calls) Called by init_run: wfcinit : 4.03s CPU 4.12s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 98.64s CPU 100.33s WALL ( 9 calls) sum_band : 16.13s CPU 16.30s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.40s CPU 0.42s WALL ( 9 calls) mix_rho : 0.04s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.25s WALL ( 2318 calls) cegterg : 95.87s CPU 97.08s WALL ( 1098 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.34s WALL ( 1098 calls) addusdens : 0.38s CPU 0.40s WALL ( 9 calls) Called by *egterg: h_psi : 73.82s CPU 74.87s WALL ( 4457 calls) s_psi : 1.34s CPU 1.35s WALL ( 4457 calls) g_psi : 0.16s CPU 0.15s WALL ( 3237 calls) cdiaghg : 16.35s CPU 16.59s WALL ( 4213 calls) cegterg:over : 2.32s CPU 2.27s WALL ( 3237 calls) cegterg:upda : 2.24s CPU 2.23s WALL ( 3237 calls) cegterg:last : 0.78s CPU 0.79s WALL ( 1120 calls) cdiaghg:chol : 1.03s CPU 1.00s WALL ( 4213 calls) cdiaghg:inve : 0.41s CPU 0.45s WALL ( 4213 calls) cdiaghg:para : 0.99s CPU 1.00s WALL ( 8426 calls) Called by h_psi: h_psi:vloc : 70.13s CPU 70.91s WALL ( 4457 calls) h_psi:vnl : 3.52s CPU 3.76s WALL ( 4457 calls) add_vuspsi : 1.50s CPU 1.68s WALL ( 4457 calls) General routines calbec : 2.55s CPU 2.65s WALL ( 5555 calls) fft : 0.12s CPU 0.11s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 78.06s CPU 78.86s WALL ( 564652 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 27.92s CPU 28.36s WALL ( 564997 calls) PWSCF : 2m 6.10s CPU 2m11.59s WALL This run was terminated on: 18:39:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=