Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:32:36 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 146 88 28 3372 1586 284 Max 147 89 29 3374 1609 286 Sum 4693 2845 907 107939 51083 9117 bravais-lattice index = 14 lattice parameter (alat) = 17.9967 a.u. unit-cell volume = 1497.3531 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.996666 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.861625 celldm(5)= -0.861625 celldm(6)= 0.723249 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.723249 0.690587 0.000000 ) a(3) = ( -0.861625 -0.345294 0.371988 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.047296 1.344128 ) b(2) = ( 0.000000 1.448043 1.344128 ) b(3) = ( 0.000000 0.000000 2.688255 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Bi 5.00 208.98040 Bi( 1.00) Sr 10.00 87.62000 Sr( 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 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 82 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.3840365), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.7680729), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 1.1521094), wk = 0.0114286 k( 5) = ( 0.0000000 0.2896086 0.2688255), wk = 0.0114286 k( 6) = ( 0.0000000 0.2896086 0.6528620), wk = 0.0114286 k( 7) = ( 0.0000000 0.2896086 1.0368984), wk = 0.0114286 k( 8) = ( 0.0000000 0.2896086 1.4209349), wk = 0.0114286 k( 9) = ( 0.0000000 0.2896086 -0.8832839), wk = 0.0114286 k( 10) = ( 0.0000000 0.2896086 -0.4992474), wk = 0.0114286 k( 11) = ( 0.0000000 0.2896086 -0.1152109), wk = 0.0114286 k( 12) = ( 0.0000000 0.5792172 0.5376510), wk = 0.0114286 k( 13) = ( 0.0000000 0.5792172 0.9216875), wk = 0.0114286 k( 14) = ( 0.0000000 0.5792172 1.3057240), wk = 0.0114286 k( 15) = ( 0.0000000 0.5792172 1.6897604), wk = 0.0114286 k( 16) = ( 0.0000000 0.5792172 -0.6144583), wk = 0.0114286 k( 17) = ( 0.0000000 0.5792172 -0.2304219), wk = 0.0114286 k( 18) = ( 0.0000000 0.5792172 0.1536146), wk = 0.0114286 k( 19) = ( 0.2000000 -0.2094592 0.2688255), wk = 0.0114286 k( 20) = ( 0.2000000 -0.2094592 0.6528620), wk = 0.0114286 k( 21) = ( 0.2000000 -0.2094592 1.0368984), wk = 0.0114286 k( 22) = ( 0.2000000 -0.2094592 1.4209349), wk = 0.0114286 k( 23) = ( 0.2000000 -0.2094592 -0.8832839), wk = 0.0114286 k( 24) = ( 0.2000000 -0.2094592 -0.4992474), wk = 0.0114286 k( 25) = ( 0.2000000 -0.2094592 -0.1152109), wk = 0.0114286 k( 26) = ( 0.2000000 0.0801494 0.5376510), wk = 0.0114286 k( 27) = ( 0.2000000 0.0801494 0.9216875), wk = 0.0114286 k( 28) = ( 0.2000000 0.0801494 1.3057240), wk = 0.0114286 k( 29) = ( 0.2000000 0.0801494 1.6897604), wk = 0.0114286 k( 30) = ( 0.2000000 0.0801494 -0.6144583), wk = 0.0114286 k( 31) = ( 0.2000000 0.0801494 -0.2304219), wk = 0.0114286 k( 32) = ( 0.2000000 0.0801494 0.1536146), wk = 0.0114286 k( 33) = ( 0.2000000 0.3697580 0.8064766), wk = 0.0114286 k( 34) = ( 0.2000000 0.3697580 1.1905130), wk = 0.0114286 k( 35) = ( 0.2000000 0.3697580 1.5745495), wk = 0.0114286 k( 36) = ( 0.2000000 0.3697580 1.9585860), wk = 0.0114286 k( 37) = ( 0.2000000 0.3697580 -0.3456328), wk = 0.0114286 k( 38) = ( 0.2000000 0.3697580 0.0384036), wk = 0.0114286 k( 39) = ( 0.2000000 0.3697580 0.4224401), wk = 0.0114286 k( 40) = ( 0.2000000 -0.7886764 -0.2688255), wk = 0.0114286 k( 41) = ( 0.2000000 -0.7886764 0.1152109), wk = 0.0114286 k( 42) = ( 0.2000000 -0.7886764 0.4992474), wk = 0.0114286 k( 43) = ( 0.2000000 -0.7886764 0.8832839), wk = 0.0114286 k( 44) = ( 0.2000000 -0.7886764 -1.4209349), wk = 0.0114286 k( 45) = ( 0.2000000 -0.7886764 -1.0368984), wk = 0.0114286 k( 46) = ( 0.2000000 -0.7886764 -0.6528620), wk = 0.0114286 k( 47) = ( 0.2000000 -0.4990678 -0.0000000), wk = 0.0114286 k( 48) = ( 0.2000000 -0.4990678 0.3840365), wk = 0.0228571 k( 49) = ( 0.2000000 -0.4990678 0.7680729), wk = 0.0228571 k( 50) = ( 0.2000000 -0.4990678 1.1521094), wk = 0.0228571 k( 51) = ( 0.4000000 -0.4189183 0.5376510), wk = 0.0114286 k( 52) = ( 0.4000000 -0.4189183 0.9216875), wk = 0.0114286 k( 53) = ( 0.4000000 -0.4189183 1.3057240), wk = 0.0114286 k( 54) = ( 0.4000000 -0.4189183 1.6897604), wk = 0.0114286 k( 55) = ( 0.4000000 -0.4189183 -0.6144583), wk = 0.0114286 k( 56) = ( 0.4000000 -0.4189183 -0.2304219), wk = 0.0114286 k( 57) = ( 0.4000000 -0.4189183 0.1536146), wk = 0.0114286 k( 58) = ( 0.4000000 -0.1293097 0.8064766), wk = 0.0114286 k( 59) = ( 0.4000000 -0.1293097 1.1905130), wk = 0.0114286 k( 60) = ( 0.4000000 -0.1293097 1.5745495), wk = 0.0114286 k( 61) = ( 0.4000000 -0.1293097 1.9585860), wk = 0.0114286 k( 62) = ( 0.4000000 -0.1293097 -0.3456328), wk = 0.0114286 k( 63) = ( 0.4000000 -0.1293097 0.0384036), wk = 0.0114286 k( 64) = ( 0.4000000 -0.1293097 0.4224401), wk = 0.0114286 k( 65) = ( 0.4000000 0.1602989 1.0753021), wk = 0.0114286 k( 66) = ( 0.4000000 0.1602989 1.4593386), wk = 0.0114286 k( 67) = ( 0.4000000 0.1602989 1.8433750), wk = 0.0114286 k( 68) = ( 0.4000000 0.1602989 2.2274115), wk = 0.0114286 k( 69) = ( 0.4000000 0.1602989 -0.0768073), wk = 0.0114286 k( 70) = ( 0.4000000 0.1602989 0.3072292), wk = 0.0114286 k( 71) = ( 0.4000000 0.1602989 0.6912656), wk = 0.0114286 k( 72) = ( 0.4000000 -0.9981356 -0.0000000), wk = 0.0114286 k( 73) = ( 0.4000000 -0.9981356 0.3840365), wk = 0.0228571 k( 74) = ( 0.4000000 -0.9981356 0.7680729), wk = 0.0228571 k( 75) = ( 0.4000000 -0.9981356 1.1521094), wk = 0.0228571 k( 76) = ( 0.4000000 -0.7085270 0.2688255), wk = 0.0114286 k( 77) = ( 0.4000000 -0.7085270 0.6528620), wk = 0.0114286 k( 78) = ( 0.4000000 -0.7085270 1.0368984), wk = 0.0114286 k( 79) = ( 0.4000000 -0.7085270 1.4209349), wk = 0.0114286 k( 80) = ( 0.4000000 -0.7085270 -0.8832839), wk = 0.0114286 k( 81) = ( 0.4000000 -0.7085270 -0.4992474), wk = 0.0114286 k( 82) = ( 0.4000000 -0.7085270 -0.1152109), wk = 0.0114286 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0114286 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0114286 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0114286 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0114286 k( 9) = ( 0.0000000 0.2000000 -0.4285714), wk = 0.0114286 k( 10) = ( 0.0000000 0.2000000 -0.2857143), wk = 0.0114286 k( 11) = ( 0.0000000 0.2000000 -0.1428571), wk = 0.0114286 k( 12) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0114286 k( 13) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0114286 k( 14) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0114286 k( 15) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0114286 k( 16) = ( 0.0000000 0.4000000 -0.4285714), wk = 0.0114286 k( 17) = ( 0.0000000 0.4000000 -0.2857143), wk = 0.0114286 k( 18) = ( 0.0000000 0.4000000 -0.1428571), wk = 0.0114286 k( 19) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0114286 k( 20) = ( 0.2000000 0.0000000 0.1428571), wk = 0.0114286 k( 21) = ( 0.2000000 0.0000000 0.2857143), wk = 0.0114286 k( 22) = ( 0.2000000 0.0000000 0.4285714), wk = 0.0114286 k( 23) = ( 0.2000000 0.0000000 -0.4285714), wk = 0.0114286 k( 24) = ( 0.2000000 0.0000000 -0.2857143), wk = 0.0114286 k( 25) = ( 0.2000000 0.0000000 -0.1428571), wk = 0.0114286 k( 26) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0114286 k( 27) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0114286 k( 28) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0114286 k( 29) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0114286 k( 30) = ( 0.2000000 0.2000000 -0.4285714), wk = 0.0114286 k( 31) = ( 0.2000000 0.2000000 -0.2857143), wk = 0.0114286 k( 32) = ( 0.2000000 0.2000000 -0.1428571), wk = 0.0114286 k( 33) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0114286 k( 34) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0114286 k( 35) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0114286 k( 36) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0114286 k( 37) = ( 0.2000000 0.4000000 -0.4285714), wk = 0.0114286 k( 38) = ( 0.2000000 0.4000000 -0.2857143), wk = 0.0114286 k( 39) = ( 0.2000000 0.4000000 -0.1428571), wk = 0.0114286 k( 40) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0114286 k( 41) = ( 0.2000000 -0.4000000 0.1428571), wk = 0.0114286 k( 42) = ( 0.2000000 -0.4000000 0.2857143), wk = 0.0114286 k( 43) = ( 0.2000000 -0.4000000 0.4285714), wk = 0.0114286 k( 44) = ( 0.2000000 -0.4000000 -0.4285714), wk = 0.0114286 k( 45) = ( 0.2000000 -0.4000000 -0.2857143), wk = 0.0114286 k( 46) = ( 0.2000000 -0.4000000 -0.1428571), wk = 0.0114286 k( 47) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0114286 k( 48) = ( 0.2000000 -0.2000000 0.1428571), wk = 0.0228571 k( 49) = ( 0.2000000 -0.2000000 0.2857143), wk = 0.0228571 k( 50) = ( 0.2000000 -0.2000000 0.4285714), wk = 0.0228571 k( 51) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0114286 k( 52) = ( 0.4000000 0.0000000 0.1428571), wk = 0.0114286 k( 53) = ( 0.4000000 0.0000000 0.2857143), wk = 0.0114286 k( 54) = ( 0.4000000 0.0000000 0.4285714), wk = 0.0114286 k( 55) = ( 0.4000000 0.0000000 -0.4285714), wk = 0.0114286 k( 56) = ( 0.4000000 0.0000000 -0.2857143), wk = 0.0114286 k( 57) = ( 0.4000000 0.0000000 -0.1428571), wk = 0.0114286 k( 58) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0114286 k( 59) = ( 0.4000000 0.2000000 0.1428571), wk = 0.0114286 k( 60) = ( 0.4000000 0.2000000 0.2857143), wk = 0.0114286 k( 61) = ( 0.4000000 0.2000000 0.4285714), wk = 0.0114286 k( 62) = ( 0.4000000 0.2000000 -0.4285714), wk = 0.0114286 k( 63) = ( 0.4000000 0.2000000 -0.2857143), wk = 0.0114286 k( 64) = ( 0.4000000 0.2000000 -0.1428571), wk = 0.0114286 k( 65) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0114286 k( 66) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0114286 k( 67) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0114286 k( 68) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0114286 k( 69) = ( 0.4000000 0.4000000 -0.4285714), wk = 0.0114286 k( 70) = ( 0.4000000 0.4000000 -0.2857143), wk = 0.0114286 k( 71) = ( 0.4000000 0.4000000 -0.1428571), wk = 0.0114286 k( 72) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0114286 k( 73) = ( 0.4000000 -0.4000000 0.1428571), wk = 0.0228571 k( 74) = ( 0.4000000 -0.4000000 0.2857143), wk = 0.0228571 k( 75) = ( 0.4000000 -0.4000000 0.4285714), wk = 0.0228571 k( 76) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0114286 k( 77) = ( 0.4000000 -0.2000000 0.1428571), wk = 0.0114286 k( 78) = ( 0.4000000 -0.2000000 0.2857143), wk = 0.0114286 k( 79) = ( 0.4000000 -0.2000000 0.4285714), wk = 0.0114286 k( 80) = ( 0.4000000 -0.2000000 -0.4285714), wk = 0.0114286 k( 81) = ( 0.4000000 -0.2000000 -0.2857143), wk = 0.0114286 k( 82) = ( 0.4000000 -0.2000000 -0.1428571), wk = 0.0114286 Dense grid: 107939 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 51083 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 418, 60) NL pseudopotentials 0.54 Mb ( 209, 168) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.03 Mb ( 3373) G-vector shells 0.01 Mb ( 1509) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.53 Mb ( 418, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.31 Mb ( 168, 2, 60) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 49.96788, renormalised to 50.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 18.3 secs per-process dynamical memory: 86.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 6.1 total cpu time spent up to now is 116.2 secs total energy = -303.39692387 Ry Harris-Foulkes estimate = -303.44175772 Ry estimated scf accuracy < 0.13985870 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 3.6 total cpu time spent up to now is 156.4 secs total energy = -303.41809436 Ry Harris-Foulkes estimate = -303.43203484 Ry estimated scf accuracy < 0.06186454 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.5 total cpu time spent up to now is 193.1 secs total energy = -303.42684406 Ry Harris-Foulkes estimate = -303.42581539 Ry estimated scf accuracy < 0.01216175 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 4.1 total cpu time spent up to now is 235.0 secs total energy = -303.42779295 Ry Harris-Foulkes estimate = -303.42780983 Ry estimated scf accuracy < 0.00112718 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 6.3 total cpu time spent up to now is 281.2 secs total energy = -303.42796320 Ry Harris-Foulkes estimate = -303.42793212 Ry estimated scf accuracy < 0.00015521 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.10E-07, avg # of iterations = 2.4 total cpu time spent up to now is 317.8 secs total energy = -303.42797643 Ry Harris-Foulkes estimate = -303.42798106 Ry estimated scf accuracy < 0.00001800 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 4.1 total cpu time spent up to now is 358.0 secs total energy = -303.42798030 Ry Harris-Foulkes estimate = -303.42798329 Ry estimated scf accuracy < 0.00001036 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 2.4 total cpu time spent up to now is 393.9 secs total energy = -303.42798201 Ry Harris-Foulkes estimate = -303.42798188 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.48E-10, avg # of iterations = 4.5 total cpu time spent up to now is 439.6 secs total energy = -303.42798211 Ry Harris-Foulkes estimate = -303.42798210 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 1.9 total cpu time spent up to now is 472.7 secs total energy = -303.42798211 Ry Harris-Foulkes estimate = -303.42798211 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-11, avg # of iterations = 3.0 total cpu time spent up to now is 512.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6425 PWs) bands (ev): -28.8663 -28.8663 -28.8606 -28.8606 -28.6343 -28.6343 -28.5338 -28.5338 -11.6801 -11.6801 -11.6674 -11.6674 -11.5955 -11.5955 -11.3238 -11.3238 -10.5939 -10.5939 -10.5482 -10.5482 -10.5339 -10.5339 -10.5315 -10.5315 -10.5039 -10.5039 -10.3023 -10.3023 -10.2097 -10.2097 -10.0354 -10.0354 -3.1431 -3.1431 -2.7722 -2.7722 3.6934 3.6934 5.1618 5.1618 5.3541 5.3541 5.6472 5.6472 6.2684 6.2684 6.6677 6.6677 6.9241 6.9241 7.9030 7.9030 8.0898 8.0898 8.1767 8.1767 8.2172 8.2172 8.4801 8.4802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3840 ( 6403 PWs) bands (ev): -28.8655 -28.8655 -28.8608 -28.8608 -28.6248 -28.6248 -28.5433 -28.5433 -11.6816 -11.6816 -11.6694 -11.6694 -11.5714 -11.5714 -11.3477 -11.3477 -10.5768 -10.5768 -10.5542 -10.5542 -10.5344 -10.5344 -10.5144 -10.5144 -10.5024 -10.5024 -10.2974 -10.2974 -10.2396 -10.2396 -10.0787 -10.0787 -3.0355 -3.0355 -2.7475 -2.7475 3.8689 3.8689 4.6916 4.6916 5.1652 5.1652 5.5816 5.5816 5.8919 5.8919 6.2990 6.2990 6.6091 6.6091 8.1006 8.1006 8.3069 8.3069 8.4059 8.4059 8.4916 8.4916 8.9754 8.9755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7681 ( 6392 PWs) bands (ev): -28.8636 -28.8636 -28.8614 -28.8614 -28.6034 -28.6034 -28.5643 -28.5643 -11.6836 -11.6836 -11.6739 -11.6739 -11.5371 -11.5371 -11.4222 -11.4222 -10.5829 -10.5829 -10.5579 -10.5579 -10.5304 -10.5304 -10.5187 -10.5187 -10.4543 -10.4543 -10.3507 -10.3507 -10.2313 -10.2313 -10.0933 -10.0933 -2.8329 -2.8329 -2.7400 -2.7400 4.1602 4.1602 4.1797 4.1797 5.1303 5.1303 5.1623 5.1623 5.5455 5.5455 5.8875 5.8875 6.9715 6.9715 7.8599 7.8599 8.3018 8.3018 8.4008 8.4008 8.7054 8.7054 9.3825 9.3825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.1521 ( 6374 PWs) bands (ev): -28.8621 -28.8621 -28.8618 -28.8618 -28.5861 -28.5861 -28.5811 -28.5811 -11.6848 -11.6848 -11.6762 -11.6762 -11.5347 -11.5347 -11.4964 -11.4964 -10.5995 -10.5995 -10.5527 -10.5527 -10.5374 -10.5374 -10.5225 -10.5225 -10.4422 -10.4422 -10.4285 -10.4285 -10.1221 -10.1221 -10.0685 -10.0685 -2.7840 -2.7840 -2.7176 -2.7176 4.0172 4.0172 4.4188 4.4188 4.8872 4.8872 5.5120 5.5120 5.5895 5.5895 5.7712 5.7712 7.2148 7.2148 7.3549 7.3549 7.7645 7.7645 8.3284 8.3284 8.5260 8.5260 9.0249 9.0249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6550 0.6550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2896 0.2688 ( 6416 PWs) bands (ev): -28.8654 -28.8654 -28.8609 -28.8609 -28.6247 -28.6247 -28.5434 -28.5434 -11.6826 -11.6826 -11.6679 -11.6679 -11.5682 -11.5682 -11.3462 -11.3462 -10.5767 -10.5767 -10.5548 -10.5548 -10.5309 -10.5309 -10.5125 -10.5125 -10.5042 -10.5042 -10.3013 -10.3013 -10.2282 -10.2282 -10.0942 -10.0942 -3.0298 -3.0298 -2.7517 -2.7517 3.8628 3.8628 4.5942 4.5942 5.1121 5.1121 5.6193 5.6193 5.9766 5.9766 6.4802 6.4802 6.5998 6.5998 8.0703 8.0703 8.2770 8.2770 8.4472 8.4472 8.4777 8.4777 8.6746 8.6746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2896 0.6529 ( 6389 PWs) bands (ev): -28.8639 -28.8639 -28.8615 -28.8615 -28.6054 -28.6054 -28.5625 -28.5625 -11.6824 -11.6824 -11.6734 -11.6734 -11.5251 -11.5251 -11.4033 -11.4033 -10.5746 -10.5746 -10.5575 -10.5575 -10.5295 -10.5295 -10.5177 -10.5177 -10.4474 -10.4474 -10.3084 -10.3084 -10.2698 -10.2698 -10.1387 -10.1387 -2.8594 -2.8594 -2.7281 -2.7281 3.9797 3.9797 4.1180 4.1180 4.9744 4.9744 5.3472 5.3472 5.7460 5.7460 6.1016 6.1016 6.8804 6.8804 8.0826 8.0826 8.4366 8.4366 8.5596 8.5596 8.6879 8.6879 9.1565 9.1565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2896 1.0369 ( 6383 PWs) bands (ev): -28.8623 -28.8623 -28.8620 -28.8620 -28.5851 -28.5851 -28.5823 -28.5823 -11.6819 -11.6819 -11.6776 -11.6776 -11.5109 -11.5109 -11.4802 -11.4802 -10.5882 -10.5882 -10.5553 -10.5553 -10.5330 -10.5330 -10.5262 -10.5262 -10.4330 -10.4330 -10.4018 -10.4018 -10.1618 -10.1618 -10.1096 -10.1096 -2.7649 -2.7649 -2.7390 -2.7390 3.9438 3.9438 4.2385 4.2385 4.9320 4.9320 5.3332 5.3332 5.6900 5.6900 5.8878 5.8878 7.2965 7.2965 7.5400 7.5400 8.0094 8.0094 8.3449 8.3449 8.7785 8.7785 9.0764 9.0764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2896 1.4209 ( 6397 PWs) bands (ev): -28.8622 -28.8622 -28.8619 -28.8619 -28.5880 -28.5880 -28.5792 -28.5792 -11.6823 -11.6823 -11.6779 -11.6779 -11.5300 -11.5300 -11.4878 -11.4878 -10.5921 -10.5921 -10.5572 -10.5572 -10.5320 -10.5320 -10.5293 -10.5293 -10.4444 -10.4444 -10.4141 -10.4141 -10.1377 -10.1377 -10.0782 -10.0782 -2.7862 -2.7862 -2.7176 -2.7176 3.9883 3.9883 4.3236 4.3236 4.8691 4.8691 5.4108 5.4108 5.7135 5.7135 5.9079 5.9079 7.3147 7.3147 7.5136 7.5136 7.6768 7.6768 8.1405 8.1405 8.6152 8.6152 9.2136 9.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9732 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2896-0.8833 ( 6388 PWs) bands (ev): -28.8629 -28.8629 -28.8619 -28.8619 -28.5923 -28.5923 -28.5754 -28.5754 -11.6819 -11.6819 -11.6765 -11.6765 -11.5093 -11.5093 -11.4544 -11.4544 -10.5834 -10.5834 -10.5547 -10.5547 -10.5327 -10.5327 -10.5229 -10.5229 -10.4304 -10.4304 -10.3749 -10.3749 -10.2038 -10.2038 -10.1269 -10.1269 -2.7748 -2.7748 -2.7439 -2.7439 3.9292 3.9292 4.1611 4.1611 4.9996 4.9996 5.2631 5.2631 5.6850 5.6850 5.9266 5.9266 7.1446 7.1446 7.7640 7.7640 8.2827 8.2827 8.4233 8.4233 8.9211 8.9211 9.0624 9.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2896-0.4992 ( 6396 PWs) bands (ev): -28.8646 -28.8646 -28.8612 -28.8612 -28.6142 -28.6142 -28.5538 -28.5538 -11.6826 -11.6826 -11.6709 -11.6709 -11.5419 -11.5419 -11.3744 -11.3744 -10.5705 -10.5705 -10.5598 -10.5598 -10.5277 -10.5277 -10.5146 -10.5146 -10.4729 -10.4729 -10.2930 -10.2930 -10.2624 -10.2624 -10.1333 -10.1333 -2.9309 -2.9309 -2.7320 -2.7320 3.9590 3.9590 4.2525 4.2525 4.9668 4.9668 5.4801 5.4801 5.8303 5.8303 6.2788 6.2788 6.7110 6.7110 8.1530 8.1530 8.4160 8.4160 8.5582 8.5582 8.6195 8.6195 8.8518 8.8518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2896-0.1152 ( 6416 PWs) bands (ev): -28.8657 -28.8657 -28.8608 -28.8608 -28.6286 -28.6286 -28.5395 -28.5395 -11.6825 -11.6825 -11.6668 -11.6668 -11.5798 -11.5798 -11.3373 -11.3373 -10.5826 -10.5826 -10.5502 -10.5502 -10.5369 -10.5369 -10.5172 -10.5172 -10.5056 -10.5056 -10.3012 -10.3012 -10.2234 -10.2234 -10.0683 -10.0683 -3.0700 -3.0700 -2.7630 -2.7630 3.8113 3.8113 4.7891 4.7891 5.2317 5.2317 5.6432 5.6432 6.0364 6.0364 6.4753 6.4753 6.6452 6.6452 8.0355 8.0355 8.1931 8.1931 8.3527 8.3527 8.5212 8.5212 8.6494 8.6494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5792 0.5377 ( 6389 PWs) bands (ev): -28.8636 -28.8636 -28.8619 -28.8619 -28.5996 -28.5996 -28.5685 -28.5685 -11.6817 -11.6817 -11.6737 -11.6737 -11.4968 -11.4968 -11.4104 -11.4104 -10.5658 -10.5658 -10.5624 -10.5624 -10.5255 -10.5255 -10.5192 -10.5192 -10.4094 -10.4094 -10.2990 -10.2990 -10.2639 -10.2639 -10.2271 -10.2271 -2.8279 -2.8279 -2.7231 -2.7231 3.8104 3.8104 3.9546 3.9546 4.9713 4.9713 5.3932 5.3932 5.8582 5.8582 6.2711 6.2711 6.8928 6.8928 8.2635 8.2635 8.3643 8.3643 8.8215 8.8215 8.9651 8.9651 9.0423 9.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5792 0.9217 ( 6382 PWs) bands (ev): -28.8628 -28.8628 -28.8622 -28.8622 -28.5900 -28.5900 -28.5779 -28.5779 -11.6803 -11.6803 -11.6767 -11.6767 -11.4854 -11.4854 -11.4471 -11.4471 -10.5745 -10.5745 -10.5550 -10.5550 -10.5319 -10.5319 -10.5222 -10.5222 -10.4088 -10.4088 -10.3437 -10.3437 -10.2435 -10.2435 -10.1797 -10.1797 -2.7756 -2.7756 -2.7384 -2.7384 3.7938 3.7938 4.0061 4.0061 5.0246 5.0246 5.3025 5.3025 5.8233 5.8233 6.0656 6.0656 7.0589 7.0589 8.0430 8.0430 8.3563 8.3563 8.6598 8.6598 9.0685 9.0685 9.1983 9.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5792 1.3057 ( 6401 PWs) bands (ev): -28.8632 -28.8632 -28.8616 -28.8616 -28.6011 -28.6011 -28.5665 -28.5665 -11.6829 -11.6829 -11.6742 -11.6742 -11.5348 -11.5348 -11.4323 -11.4323 -10.5763 -10.5763 -10.5603 -10.5603 -10.5361 -10.5361 -10.5212 -10.5212 -10.4527 -10.4527 -10.3589 -10.3589 -10.2186 -10.2186 -10.0934 -10.0934 -2.8024 -2.8024 -2.7529 -2.7529 4.0222 4.0222 4.1642 4.1642 5.0021 5.0021 5.3012 5.3012 5.7105 5.7105 5.9428 5.9428 7.1855 7.1855 7.7687 7.7687 8.0400 8.0400 8.4032 8.4032 8.7701 8.7701 9.5644 9.5645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5792 1.6898 ( 6383 PWs) bands (ev): -28.8629 -28.8629 -28.8621 -28.8621 -28.5935 -28.5935 -28.5743 -28.5743 -11.6812 -11.6812 -11.6759 -11.6759 -11.4998 -11.4998 -11.4420 -11.4420 -10.5756 -10.5756 -10.5549 -10.5549 -10.5336 -10.5336 -10.5222 -10.5222 -10.4231 -10.4231 -10.3489 -10.3489 -10.2344 -10.2344 -10.1559 -10.1559 -2.7794 -2.7794 -2.7431 -2.7431 3.8459 3.8459 4.0436 4.0436 5.0200 5.0200 5.2983 5.2983 5.8037 5.8037 6.0260 6.0260 7.0917 7.0917 7.9622 7.9622 8.2633 8.2633 8.6317 8.6317 8.9859 8.9859 9.2474 9.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5792-0.6145 ( 6377 PWs) bands (ev): -28.8633 -28.8633 -28.8621 -28.8621 -28.5952 -28.5952 -28.5729 -28.5729 -11.6809 -11.6809 -11.6750 -11.6750 -11.4851 -11.4851 -11.4227 -11.4227 -10.5670 -10.5670 -10.5613 -10.5613 -10.5259 -10.5259 -10.5201 -10.5201 -10.3923 -10.3923 -10.3000 -10.3000 -10.2766 -10.2766 -10.2340 -10.2340 -2.8093 -2.8093 -2.7217 -2.7217 3.7636 3.7636 3.9415 3.9415 4.9867 4.9867 5.3700 5.3700 5.8566 5.8566 6.2405 6.2405 6.9302 6.9302 8.2664 8.2664 8.3814 8.3814 8.8449 8.8449 8.9721 8.9721 9.1343 9.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5792-0.2304 ( 6404 PWs) bands (ev): -28.8644 -28.8644 -28.8614 -28.8614 -28.6134 -28.6134 -28.5547 -28.5547 -11.6841 -11.6841 -11.6694 -11.6694 -11.5420 -11.5420 -11.3789 -11.3789 -10.5714 -10.5714 -10.5584 -10.5584 -10.5277 -10.5277 -10.5172 -10.5172 -10.4709 -10.4709 -10.2875 -10.2875 -10.2741 -10.2741 -10.1258 -10.1258 -2.9072 -2.9072 -2.7462 -2.7462 3.9870 3.9870 4.1872 4.1872 5.0250 5.0250 5.4343 5.4343 5.8213 5.8213 6.2088 6.2088 6.7726 6.7726 8.2093 8.2093 8.3585 8.3585 8.5853 8.5853 8.6489 8.6489 8.9760 8.9760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5792 0.1536 ( 6398 PWs) bands (ev): -28.8645 -28.8645 -28.8613 -28.8613 -28.6153 -28.6153 -28.5527 -28.5527 -11.6843 -11.6843 -11.6688 -11.6688 -11.5494 -11.5494 -11.3752 -11.3752 -10.5724 -10.5724 -10.5580 -10.5580 -10.5288 -10.5288 -10.5171 -10.5171 -10.4780 -10.4780 -10.2853 -10.2853 -10.2765 -10.2765 -10.1083 -10.1083 -2.9209 -2.9209 -2.7517 -2.7517 3.9945 3.9945 4.2699 4.2699 5.0688 5.0688 5.4228 5.4228 5.7954 5.7954 6.1689 6.1689 6.7641 6.7641 8.2153 8.2153 8.3375 8.3375 8.5172 8.5172 8.5875 8.5875 9.0700 9.0700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2095 0.2688 ( 6416 PWs) bands (ev): -28.8654 -28.8654 -28.8609 -28.8609 -28.6247 -28.6247 -28.5434 -28.5434 -11.6826 -11.6826 -11.6679 -11.6679 -11.5682 -11.5682 -11.3462 -11.3462 -10.5767 -10.5767 -10.5548 -10.5548 -10.5309 -10.5309 -10.5125 -10.5125 -10.5042 -10.5042 -10.3013 -10.3013 -10.2282 -10.2282 -10.0942 -10.0942 -3.0298 -3.0298 -2.7517 -2.7517 3.8628 3.8628 4.5942 4.5942 5.1121 5.1121 5.6193 5.6193 5.9766 5.9766 6.4802 6.4802 6.5998 6.5998 8.0703 8.0703 8.2770 8.2770 8.4472 8.4472 8.4777 8.4777 8.6746 8.6746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2095 0.6529 ( 6389 PWs) bands (ev): -28.8639 -28.8639 -28.8615 -28.8615 -28.6054 -28.6054 -28.5625 -28.5625 -11.6824 -11.6824 -11.6734 -11.6734 -11.5251 -11.5251 -11.4033 -11.4033 -10.5746 -10.5746 -10.5575 -10.5575 -10.5295 -10.5295 -10.5177 -10.5177 -10.4474 -10.4474 -10.3084 -10.3084 -10.2698 -10.2698 -10.1387 -10.1387 -2.8594 -2.8594 -2.7281 -2.7281 3.9797 3.9797 4.1180 4.1180 4.9744 4.9744 5.3472 5.3472 5.7460 5.7460 6.1016 6.1016 6.8804 6.8804 8.0826 8.0826 8.4366 8.4366 8.5596 8.5596 8.6879 8.6879 9.1564 9.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2095 1.0369 ( 6383 PWs) bands (ev): -28.8623 -28.8623 -28.8620 -28.8620 -28.5851 -28.5851 -28.5823 -28.5823 -11.6819 -11.6819 -11.6776 -11.6776 -11.5109 -11.5109 -11.4802 -11.4802 -10.5882 -10.5882 -10.5553 -10.5553 -10.5330 -10.5330 -10.5262 -10.5262 -10.4330 -10.4330 -10.4018 -10.4018 -10.1618 -10.1618 -10.1096 -10.1096 -2.7649 -2.7649 -2.7390 -2.7390 3.9438 3.9438 4.2385 4.2385 4.9320 4.9320 5.3332 5.3332 5.6900 5.6900 5.8878 5.8878 7.2965 7.2965 7.5400 7.5400 8.0094 8.0094 8.3449 8.3449 8.7785 8.7785 9.0764 9.0764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2095 1.4209 ( 6397 PWs) bands (ev): -28.8622 -28.8622 -28.8619 -28.8619 -28.5880 -28.5880 -28.5792 -28.5792 -11.6823 -11.6823 -11.6779 -11.6779 -11.5300 -11.5300 -11.4878 -11.4878 -10.5921 -10.5921 -10.5572 -10.5572 -10.5320 -10.5320 -10.5293 -10.5293 -10.4444 -10.4444 -10.4141 -10.4141 -10.1377 -10.1377 -10.0782 -10.0782 -2.7862 -2.7862 -2.7176 -2.7176 3.9883 3.9883 4.3236 4.3236 4.8691 4.8691 5.4108 5.4108 5.7135 5.7135 5.9079 5.9079 7.3147 7.3147 7.5136 7.5136 7.6768 7.6768 8.1405 8.1405 8.6152 8.6152 9.2136 9.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9732 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2095-0.8833 ( 6388 PWs) bands (ev): -28.8629 -28.8629 -28.8619 -28.8619 -28.5923 -28.5923 -28.5754 -28.5754 -11.6819 -11.6819 -11.6765 -11.6765 -11.5093 -11.5093 -11.4544 -11.4544 -10.5834 -10.5834 -10.5547 -10.5547 -10.5327 -10.5327 -10.5229 -10.5229 -10.4304 -10.4304 -10.3749 -10.3749 -10.2038 -10.2038 -10.1269 -10.1269 -2.7748 -2.7748 -2.7439 -2.7439 3.9292 3.9292 4.1611 4.1611 4.9996 4.9996 5.2631 5.2631 5.6850 5.6850 5.9266 5.9266 7.1446 7.1446 7.7640 7.7640 8.2827 8.2827 8.4233 8.4233 8.9211 8.9211 9.0624 9.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2095-0.4992 ( 6396 PWs) bands (ev): -28.8646 -28.8646 -28.8612 -28.8612 -28.6142 -28.6142 -28.5538 -28.5538 -11.6826 -11.6826 -11.6709 -11.6709 -11.5419 -11.5419 -11.3744 -11.3744 -10.5705 -10.5705 -10.5598 -10.5598 -10.5277 -10.5277 -10.5146 -10.5146 -10.4729 -10.4729 -10.2930 -10.2930 -10.2624 -10.2624 -10.1333 -10.1333 -2.9309 -2.9309 -2.7320 -2.7320 3.9590 3.9590 4.2525 4.2525 4.9668 4.9668 5.4801 5.4801 5.8303 5.8303 6.2788 6.2788 6.7110 6.7110 8.1530 8.1530 8.4160 8.4160 8.5582 8.5582 8.6195 8.6195 8.8518 8.8518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2095-0.1152 ( 6416 PWs) bands (ev): -28.8657 -28.8657 -28.8608 -28.8608 -28.6286 -28.6286 -28.5395 -28.5395 -11.6825 -11.6825 -11.6668 -11.6668 -11.5798 -11.5798 -11.3373 -11.3373 -10.5826 -10.5826 -10.5502 -10.5502 -10.5369 -10.5369 -10.5172 -10.5172 -10.5056 -10.5056 -10.3012 -10.3012 -10.2234 -10.2234 -10.0683 -10.0683 -3.0700 -3.0700 -2.7630 -2.7630 3.8113 3.8113 4.7891 4.7891 5.2317 5.2317 5.6432 5.6432 6.0364 6.0364 6.4753 6.4753 6.6452 6.6452 8.0355 8.0355 8.1931 8.1931 8.3527 8.3527 8.5212 8.5212 8.6493 8.6493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0801 0.5377 ( 6402 PWs) bands (ev): -28.8646 -28.8646 -28.8612 -28.8612 -28.6169 -28.6169 -28.5511 -28.5511 -11.6846 -11.6846 -11.6683 -11.6683 -11.5555 -11.5555 -11.3725 -11.3725 -10.5734 -10.5734 -10.5576 -10.5576 -10.5300 -10.5300 -10.5171 -10.5171 -10.4832 -10.4832 -10.2839 -10.2839 -10.2788 -10.2788 -10.0930 -10.0930 -2.9324 -2.9324 -2.7567 -2.7567 3.9980 3.9980 4.3503 4.3503 5.1248 5.1248 5.3989 5.3989 5.7611 5.7611 6.1327 6.1327 6.7597 6.7597 8.2554 8.2554 8.2839 8.2839 8.4484 8.4484 8.5390 8.5390 9.2471 9.2472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0801 0.9217 ( 6392 PWs) bands (ev): -28.8628 -28.8628 -28.8617 -28.8617 -28.5950 -28.5950 -28.5724 -28.5724 -11.6832 -11.6832 -11.6758 -11.6758 -11.5312 -11.5312 -11.4590 -11.4590 -10.5874 -10.5874 -10.5576 -10.5576 -10.5338 -10.5338 -10.5225 -10.5225 -10.4464 -10.4464 -10.3896 -10.3896 -10.1811 -10.1811 -10.0859 -10.0859 -2.7796 -2.7796 -2.7462 -2.7462 4.0343 4.0343 4.2578 4.2578 4.9520 4.9520 5.3278 5.3278 5.6326 5.6326 5.8360 5.8360 7.2523 7.2523 7.5666 7.5666 8.0665 8.0665 8.2107 8.2107 8.8119 8.8119 9.2171 9.2171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0801 1.3057 ( 6370 PWs) bands (ev): -28.8619 -28.8619 -28.8619 -28.8619 -28.5836 -28.5836 -28.5834 -28.5834 -11.6850 -11.6850 -11.6763 -11.6763 -11.5401 -11.5401 -11.5036 -11.5036 -10.6016 -10.6016 -10.5531 -10.5531 -10.5341 -10.5341 -10.5268 -10.5268 -10.4437 -10.4437 -10.4357 -10.4357 -10.1087 -10.1087 -10.0591 -10.0591 -2.7936 -2.7936 -2.7051 -2.7051 4.0096 4.0096 4.4527 4.4527 4.8762 4.8762 5.5576 5.5576 5.6522 5.6522 5.7729 5.7729 7.0959 7.0959 7.5861 7.5861 7.6483 7.6483 7.8392 7.8392 8.8141 8.8141 8.9562 8.9562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0801 1.6898 ( 6393 PWs) bands (ev): -28.8625 -28.8625 -28.8617 -28.8617 -28.5914 -28.5914 -28.5759 -28.5759 -11.6835 -11.6835 -11.6764 -11.6764 -11.5306 -11.5306 -11.4749 -11.4749 -10.5917 -10.5917 -10.5566 -10.5566 -10.5340 -10.5340 -10.5237 -10.5237 -10.4444 -10.4444 -10.4052 -10.4052 -10.1572 -10.1572 -10.0808 -10.0808 -2.7766 -2.7766 -2.7363 -2.7363 4.0199 4.0199 4.3121 4.3121 4.9122 4.9122 5.3866 5.3866 5.6258 5.6258 5.8198 5.8198 7.3076 7.3076 7.4701 7.4701 8.0033 8.0033 8.0662 8.0662 8.8552 8.8552 9.0839 9.0839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9840 0.9840 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0801-0.6145 ( 6402 PWs) bands (ev): -28.8642 -28.8642 -28.8613 -28.8613 -28.6125 -28.6125 -28.5554 -28.5554 -11.6842 -11.6842 -11.6701 -11.6701 -11.5483 -11.5483 -11.3877 -11.3877 -10.5732 -10.5732 -10.5595 -10.5595 -10.5301 -10.5301 -10.5182 -10.5182 -10.4724 -10.4724 -10.3026 -10.3026 -10.2705 -10.2705 -10.0954 -10.0954 -2.8936 -2.8936 -2.7509 -2.7509 4.0439 4.0439 4.2558 4.2558 5.1172 5.1172 5.3067 5.3067 5.7086 5.7086 6.0525 6.0525 6.8474 6.8474 8.1398 8.1398 8.2566 8.2566 8.5114 8.5114 8.5675 8.5675 9.4490 9.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0801-0.2304 ( 6416 PWs) bands (ev): -28.8657 -28.8657 -28.8610 -28.8610 -28.6307 -28.6307 -28.5374 -28.5374 -11.6857 -11.6857 -11.6623 -11.6623 -11.5858 -11.5858 -11.3328 -11.3328 -10.5890 -10.5890 -10.5476 -10.5476 -10.5390 -10.5390 -10.5175 -10.5175 -10.5048 -10.5048 -10.3017 -10.3017 -10.2214 -10.2214 -10.0555 -10.0555 -3.0708 -3.0708 -2.7929 -2.7929 3.8142 3.8142 4.7947 4.7947 5.3108 5.3108 5.6781 5.6781 6.0989 6.0989 6.5245 6.5245 6.6752 6.6752 7.9975 7.9975 8.0597 8.0597 8.3087 8.3087 8.5725 8.5725 8.7031 8.7031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0801 0.1536 ( 6434 PWs) bands (ev): -28.8659 -28.8659 -28.8609 -28.8609 -28.6327 -28.6327 -28.5354 -28.5354 -11.6858 -11.6858 -11.6614 -11.6614 -11.5910 -11.5910 -11.3281 -11.3281 -10.5934 -10.5934 -10.5483 -10.5483 -10.5377 -10.5377 -10.5204 -10.5204 -10.5039 -10.5039 -10.3023 -10.3023 -10.2165 -10.2165 -10.0450 -10.0450 -3.0922 -3.0922 -2.8002 -2.8002 3.7823 3.7823 4.8844 4.8844 5.3451 5.3451 5.7175 5.7175 6.1790 6.1790 6.5850 6.5850 6.7633 6.7633 7.8521 7.8521 7.9818 7.9818 8.2652 8.2652 8.5297 8.5297 8.6170 8.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3698 0.8065 ( 6396 PWs) bands (ev): -28.8630 -28.8630 -28.8619 -28.8619 -28.5965 -28.5965 -28.5713 -28.5713 -11.6819 -11.6819 -11.6753 -11.6753 -11.5126 -11.5126 -11.4382 -11.4382 -10.5764 -10.5764 -10.5558 -10.5558 -10.5349 -10.5349 -10.5221 -10.5221 -10.4348 -10.4348 -10.3532 -10.3532 -10.2283 -10.2283 -10.1326 -10.1326 -2.7862 -2.7862 -2.7468 -2.7468 3.9042 3.9042 4.0824 4.0824 5.0137 5.0137 5.2974 5.2974 5.7787 5.7787 5.9926 5.9926 7.1238 7.1238 7.8893 7.8893 8.1741 8.1741 8.5901 8.5901 8.8723 8.8724 9.3728 9.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3698 1.1905 ( 6380 PWs) bands (ev): -28.8622 -28.8622 -28.8619 -28.8619 -28.5868 -28.5868 -28.5804 -28.5804 -11.6832 -11.6832 -11.6770 -11.6770 -11.5249 -11.5249 -11.4869 -11.4869 -10.5932 -10.5932 -10.5559 -10.5559 -10.5333 -10.5333 -10.5258 -10.5258 -10.4399 -10.4399 -10.4144 -10.4144 -10.1416 -10.1416 -10.0863 -10.0863 -2.7766 -2.7766 -2.7270 -2.7270 3.9909 3.9909 4.3238 4.3238 4.8941 4.8941 5.4119 5.4119 5.6400 5.6400 5.8484 5.8484 7.3248 7.3248 7.4464 7.4464 7.9352 7.9352 8.0343 8.0343 8.9030 8.9030 8.9860 8.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9455 0.9455 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3698 1.5745 ( 6388 PWs) bands (ev): -28.8622 -28.8622 -28.8620 -28.8620 -28.5849 -28.5849 -28.5824 -28.5824 -11.6824 -11.6824 -11.6775 -11.6775 -11.5175 -11.5175 -11.4853 -11.4853 -10.5906 -10.5906 -10.5561 -10.5561 -10.5328 -10.5328 -10.5265 -10.5265 -10.4365 -10.4365 -10.4095 -10.4095 -10.1490 -10.1490 -10.0977 -10.0977 -2.7720 -2.7720 -2.7308 -2.7308 3.9664 3.9664 4.2814 4.2814 4.9040 4.9040 5.3787 5.3787 5.6704 5.6704 5.8736 5.8736 7.3709 7.3709 7.4388 7.4388 7.9716 7.9716 8.1125 8.1125 8.8944 8.8944 9.0425 9.0425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3695 0.3695 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3698 1.9586 ( 6395 PWs) bands (ev): -28.8633 -28.8633 -28.8618 -28.8618 -28.6009 -28.6009 -28.5670 -28.5670 -11.6828 -11.6828 -11.6733 -11.6733 -11.5180 -11.5180 -11.4208 -11.4208 -10.5735 -10.5735 -10.5559 -10.5559 -10.5337 -10.5337 -10.5209 -10.5209 -10.4400 -10.4400 -10.3312 -10.3312 -10.2511 -10.2511 -10.1366 -10.1366 -2.8077 -2.8077 -2.7481 -2.7481 3.9245 3.9245 4.0493 4.0493 5.0330 5.0330 5.3127 5.3127 5.7950 5.7950 6.0478 6.0478 7.0353 7.0353 8.0271 8.0271 8.2157 8.2157 8.6891 8.6891 8.8451 8.8451 9.2826 9.2826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3698-0.3456 ( 6407 PWs) bands (ev): -28.8648 -28.8648 -28.8614 -28.8614 -28.6217 -28.6217 -28.5464 -28.5464 -11.6869 -11.6869 -11.6632 -11.6632 -11.5600 -11.5600 -11.3545 -11.3545 -10.5772 -10.5772 -10.5523 -10.5523 -10.5284 -10.5284 -10.5153 -10.5153 -10.4938 -10.4938 -10.3006 -10.3006 -10.2375 -10.2375 -10.1097 -10.1097 -2.9532 -2.9532 -2.7909 -2.7909 3.9414 3.9414 4.3295 4.3295 5.1217 5.1217 5.5277 5.5277 5.9913 5.9913 6.4342 6.4342 6.6291 6.6291 8.1854 8.1854 8.3114 8.3114 8.5517 8.5517 8.6711 8.6711 8.8938 8.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3698 0.0384 ( 6419 PWs) bands (ev): -28.8654 -28.8654 -28.8612 -28.8612 -28.6294 -28.6294 -28.5387 -28.5387 -11.6883 -11.6883 -11.6593 -11.6593 -11.5823 -11.5823 -11.3366 -11.3366 -10.5888 -10.5888 -10.5471 -10.5471 -10.5383 -10.5383 -10.5128 -10.5128 -10.5048 -10.5048 -10.3011 -10.3011 -10.2274 -10.2274 -10.0624 -10.0624 -3.0222 -3.0222 -2.8227 -2.8227 3.8812 3.8812 4.6297 4.6297 5.3138 5.3138 5.6525 5.6525 6.0667 6.0667 6.4323 6.4323 6.6467 6.6467 8.0660 8.0660 8.1585 8.1585 8.3529 8.3529 8.6808 8.6808 8.7912 8.7913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3698 0.4224 ( 6411 PWs) bands (ev): -28.8646 -28.8646 -28.8615 -28.8615 -28.6182 -28.6182 -28.5499 -28.5499 -11.6863 -11.6863 -11.6650 -11.6650 -11.5510 -11.5510 -11.3639 -11.3639 -10.5741 -10.5741 -10.5540 -10.5540 -10.5266 -10.5266 -10.5174 -10.5174 -10.4840 -10.4840 -10.2981 -10.2981 -10.2478 -10.2478 -10.1236 -10.1236 -2.9240 -2.9240 -2.7792 -2.7792 3.9579 3.9579 4.2281 4.2281 5.0743 5.0743 5.4928 5.4928 5.9397 5.9397 6.3563 6.3563 6.6932 6.6932 8.2326 8.2326 8.3549 8.3549 8.6208 8.6208 8.7464 8.7464 8.8430 8.8430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7887-0.2688 ( 6385 PWs) bands (ev): -28.8632 -28.8632 -28.8617 -28.8617 -28.5965 -28.5965 -28.5713 -28.5713 -11.6820 -11.6820 -11.6756 -11.6756 -11.5131 -11.5131 -11.4372 -11.4372 -10.5804 -10.5804 -10.5553 -10.5553 -10.5319 -10.5319 -10.5211 -10.5211 -10.4331 -10.4331 -10.3549 -10.3549 -10.2278 -10.2278 -10.1332 -10.1332 -2.7986 -2.7986 -2.7362 -2.7362 3.9393 3.9393 4.1294 4.1294 5.0120 5.0120 5.2579 5.2579 5.6951 5.6951 5.9702 5.9702 7.0597 7.0597 7.8813 7.8813 8.4019 8.4019 8.4432 8.4432 8.8359 8.8359 9.1994 9.1994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7887 0.1152 ( 6396 PWs) bands (ev): -28.8633 -28.8633 -28.8615 -28.8615 -28.6003 -28.6003 -28.5674 -28.5674 -11.6833 -11.6833 -11.6745 -11.6745 -11.5311 -11.5311 -11.4324 -11.4324 -10.5832 -10.5832 -10.5574 -10.5574 -10.5314 -10.5314 -10.5201 -10.5201 -10.4483 -10.4483 -10.3600 -10.3600 -10.2203 -10.2203 -10.1005 -10.1005 -2.8108 -2.8108 -2.7426 -2.7426 4.0778 4.0778 4.1834 4.1834 5.0613 5.0613 5.2175 5.2175 5.5965 5.5965 5.8900 5.8900 7.0493 7.0493 7.8009 7.8009 8.2932 8.2932 8.3866 8.3866 8.7542 8.7542 9.3039 9.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7887 0.4992 ( 6384 PWs) bands (ev): -28.8628 -28.8628 -28.8623 -28.8623 -28.5861 -28.5861 -28.5819 -28.5819 -11.6791 -11.6791 -11.6779 -11.6779 -11.4715 -11.4715 -11.4520 -11.4520 -10.5740 -10.5740 -10.5541 -10.5541 -10.5326 -10.5326 -10.5201 -10.5201 -10.3934 -10.3934 -10.3370 -10.3370 -10.2560 -10.2560 -10.2013 -10.2013 -2.7801 -2.7801 -2.7293 -2.7293 3.7454 3.7454 4.0039 4.0039 4.9920 4.9920 5.3206 5.3206 5.8233 5.8233 6.1261 6.1261 7.0251 7.0251 8.1172 8.1172 8.4212 8.4212 8.7238 8.7239 8.9077 8.9077 9.2661 9.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7887 0.8833 ( 6390 PWs) bands (ev): -28.8635 -28.8635 -28.8620 -28.8620 -28.6037 -28.6037 -28.5644 -28.5644 -11.6841 -11.6841 -11.6701 -11.6701 -11.5088 -11.5088 -11.4008 -11.4008 -10.5686 -10.5686 -10.5555 -10.5555 -10.5286 -10.5286 -10.5198 -10.5198 -10.4284 -10.4284 -10.2973 -10.2973 -10.2634 -10.2634 -10.2032 -10.2032 -2.8142 -2.8142 -2.7597 -2.7597 3.8174 3.8174 3.9719 3.9719 5.0066 5.0066 5.4081 5.4081 5.9022 5.9022 6.2919 6.2919 6.8639 6.8639 8.1797 8.1797 8.4691 8.4691 8.8905 8.8905 9.0249 9.0249 9.1450 9.1451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7887-1.4209 ( 6411 PWs) bands (ev): -28.8642 -28.8642 -28.8616 -28.8616 -28.6165 -28.6165 -28.5515 -28.5515 -11.6868 -11.6868 -11.6649 -11.6649 -11.5540 -11.5540 -11.3740 -11.3740 -10.5745 -10.5745 -10.5498 -10.5498 -10.5359 -10.5359 -10.5175 -10.5175 -10.4814 -10.4814 -10.2845 -10.2845 -10.2786 -10.2786 -10.0975 -10.0975 -2.8764 -2.8764 -2.8067 -2.8067 3.9927 3.9927 4.2208 4.2208 5.1542 5.1542 5.4206 5.4206 5.8070 5.8070 6.1667 6.1667 6.8438 6.8438 8.2929 8.2929 8.3824 8.3824 8.5077 8.5077 8.7491 8.7492 9.0755 9.0755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7887-1.0369 ( 6407 PWs) bands (ev): -28.8639 -28.8639 -28.8618 -28.8618 -28.6107 -28.6107 -28.5573 -28.5573 -11.6856 -11.6856 -11.6673 -11.6673 -11.5322 -11.5322 -11.3851 -11.3851 -10.5713 -10.5713 -10.5528 -10.5528 -10.5299 -10.5299 -10.5196 -10.5196 -10.4598 -10.4598 -10.2905 -10.2905 -10.2716 -10.2716 -10.1486 -10.1486 -2.8448 -2.8448 -2.7827 -2.7827 3.9277 3.9277 4.0575 4.0575 5.0412 5.0412 5.4167 5.4167 5.9047 5.9047 6.2521 6.2521 6.8352 6.8352 8.1850 8.1850 8.4415 8.4415 8.7818 8.7818 8.8552 8.8552 9.1425 9.1426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7887-0.6529 ( 6380 PWs) bands (ev): -28.8628 -28.8628 -28.8625 -28.8625 -28.5907 -28.5907 -28.5774 -28.5774 -11.6809 -11.6809 -11.6751 -11.6751 -11.4740 -11.4740 -11.4370 -11.4370 -10.5696 -10.5696 -10.5559 -10.5559 -10.5311 -10.5311 -10.5194 -10.5194 -10.3828 -10.3828 -10.3080 -10.3080 -10.2829 -10.2829 -10.2284 -10.2284 -2.7820 -2.7820 -2.7344 -2.7344 3.7097 3.7097 3.9494 3.9494 5.0002 5.0002 5.3605 5.3605 5.8686 5.8686 6.2177 6.2177 6.9610 6.9610 8.2846 8.2846 8.3376 8.3376 8.9215 8.9215 8.9697 8.9697 9.2842 9.2842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4991-0.0000 ( 6399 PWs) bands (ev): -28.8648 -28.8648 -28.8611 -28.8611 -28.6169 -28.6169 -28.5511 -28.5511 -11.6825 -11.6825 -11.6711 -11.6711 -11.5557 -11.5557 -11.3718 -11.3718 -10.5731 -10.5731 -10.5598 -10.5598 -10.5296 -10.5296 -10.5154 -10.5154 -10.4837 -10.4837 -10.2835 -10.2835 -10.2778 -10.2778 -10.0935 -10.0935 -2.9534 -2.9534 -2.7368 -2.7368 3.9967 3.9967 4.4371 4.4371 5.0804 5.0804 5.4222 5.4222 5.7175 5.7175 6.0980 6.0980 6.6950 6.6950 8.2034 8.2034 8.2652 8.2652 8.4234 8.4234 8.5232 8.5232 9.3886 9.3888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4991 0.3840 ( 6383 PWs) bands (ev): -28.8642 -28.8642 -28.8614 -28.8614 -28.6075 -28.6075 -28.5606 -28.5606 -11.6814 -11.6814 -11.6735 -11.6735 -11.5213 -11.5213 -11.3906 -11.3906 -10.5697 -10.5697 -10.5601 -10.5601 -10.5282 -10.5282 -10.5145 -10.5145 -10.4457 -10.4457 -10.2935 -10.2935 -10.2667 -10.2667 -10.1757 -10.1757 -2.8856 -2.8856 -2.7178 -2.7178 3.8993 3.8993 4.1335 4.1335 4.8864 4.8864 5.4413 5.4413 5.8298 5.8298 6.2939 6.2939 6.7961 6.7961 8.1519 8.1519 8.4494 8.4494 8.6381 8.6381 8.6966 8.6966 8.8754 8.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4991 0.7681 ( 6382 PWs) bands (ev): -28.8629 -28.8629 -28.8623 -28.8623 -28.5862 -28.5862 -28.5818 -28.5818 -11.6790 -11.6790 -11.6777 -11.6777 -11.4669 -11.4669 -11.4492 -11.4492 -10.5727 -10.5727 -10.5540 -10.5540 -10.5330 -10.5330 -10.5185 -10.5185 -10.3828 -10.3828 -10.3254 -10.3254 -10.2710 -10.2710 -10.2176 -10.2176 -2.7851 -2.7851 -2.7250 -2.7250 3.7136 3.7136 3.9963 3.9963 4.9662 4.9662 5.3455 5.3455 5.8360 5.8360 6.1835 6.1835 6.9958 6.9958 8.1917 8.1917 8.4089 8.4089 8.8100 8.8100 8.8548 8.8548 9.2372 9.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4991 1.1521 ( 6405 PWs) bands (ev): -28.8630 -28.8630 -28.8619 -28.8619 -28.5987 -28.5987 -28.5690 -28.5690 -11.6821 -11.6821 -11.6746 -11.6746 -11.5233 -11.5233 -11.4355 -11.4355 -10.5736 -10.5736 -10.5541 -10.5541 -10.5428 -10.5428 -10.5214 -10.5214 -10.4449 -10.4449 -10.3547 -10.3547 -10.2231 -10.2231 -10.1141 -10.1141 -2.7812 -2.7812 -2.7605 -2.7605 3.9104 3.9104 4.1163 4.1163 4.9839 4.9839 5.3343 5.3343 5.7862 5.7862 6.0337 6.0337 7.1998 7.1998 7.8672 7.8672 7.9754 7.9754 8.5118 8.5118 8.9518 8.9518 9.2429 9.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4189 0.5377 ( 6389 PWs) bands (ev): -28.8636 -28.8636 -28.8619 -28.8619 -28.5996 -28.5996 -28.5685 -28.5685 -11.6817 -11.6817 -11.6737 -11.6737 -11.4968 -11.4968 -11.4104 -11.4104 -10.5658 -10.5658 -10.5624 -10.5624 -10.5255 -10.5255 -10.5192 -10.5192 -10.4094 -10.4094 -10.2990 -10.2990 -10.2639 -10.2639 -10.2271 -10.2271 -2.8279 -2.8279 -2.7231 -2.7231 3.8104 3.8104 3.9546 3.9546 4.9713 4.9713 5.3932 5.3932 5.8582 5.8582 6.2711 6.2711 6.8928 6.8928 8.2635 8.2635 8.3643 8.3643 8.8215 8.8215 8.9651 8.9651 9.0423 9.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4189 0.9217 ( 6382 PWs) bands (ev): -28.8628 -28.8628 -28.8622 -28.8622 -28.5900 -28.5900 -28.5779 -28.5779 -11.6803 -11.6803 -11.6767 -11.6767 -11.4854 -11.4854 -11.4471 -11.4471 -10.5745 -10.5745 -10.5550 -10.5550 -10.5319 -10.5319 -10.5222 -10.5222 -10.4088 -10.4088 -10.3437 -10.3437 -10.2435 -10.2435 -10.1797 -10.1797 -2.7756 -2.7756 -2.7384 -2.7384 3.7938 3.7938 4.0061 4.0061 5.0246 5.0246 5.3025 5.3025 5.8233 5.8233 6.0656 6.0656 7.0589 7.0589 8.0430 8.0430 8.3563 8.3563 8.6598 8.6598 9.0685 9.0685 9.1983 9.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4189 1.3057 ( 6401 PWs) bands (ev): -28.8632 -28.8632 -28.8616 -28.8616 -28.6011 -28.6011 -28.5665 -28.5665 -11.6829 -11.6829 -11.6742 -11.6742 -11.5348 -11.5348 -11.4323 -11.4323 -10.5763 -10.5763 -10.5603 -10.5603 -10.5361 -10.5361 -10.5212 -10.5212 -10.4527 -10.4527 -10.3589 -10.3589 -10.2186 -10.2186 -10.0934 -10.0934 -2.8024 -2.8024 -2.7529 -2.7529 4.0222 4.0222 4.1642 4.1642 5.0021 5.0021 5.3012 5.3012 5.7105 5.7105 5.9428 5.9428 7.1855 7.1855 7.7687 7.7687 8.0400 8.0400 8.4032 8.4032 8.7701 8.7701 9.5644 9.5644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4189 1.6898 ( 6383 PWs) bands (ev): -28.8629 -28.8629 -28.8621 -28.8621 -28.5935 -28.5935 -28.5743 -28.5743 -11.6812 -11.6812 -11.6759 -11.6759 -11.4998 -11.4998 -11.4420 -11.4420 -10.5756 -10.5756 -10.5549 -10.5549 -10.5336 -10.5336 -10.5222 -10.5222 -10.4231 -10.4231 -10.3489 -10.3489 -10.2344 -10.2344 -10.1559 -10.1559 -2.7794 -2.7794 -2.7431 -2.7431 3.8459 3.8459 4.0436 4.0436 5.0200 5.0200 5.2983 5.2983 5.8037 5.8037 6.0260 6.0260 7.0917 7.0917 7.9622 7.9622 8.2633 8.2633 8.6317 8.6317 8.9859 8.9860 9.2475 9.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4189-0.6145 ( 6377 PWs) bands (ev): -28.8633 -28.8633 -28.8621 -28.8621 -28.5952 -28.5952 -28.5729 -28.5729 -11.6809 -11.6809 -11.6750 -11.6750 -11.4851 -11.4851 -11.4227 -11.4227 -10.5670 -10.5670 -10.5613 -10.5613 -10.5259 -10.5259 -10.5201 -10.5201 -10.3923 -10.3923 -10.3000 -10.3000 -10.2766 -10.2766 -10.2340 -10.2340 -2.8093 -2.8093 -2.7217 -2.7217 3.7636 3.7636 3.9415 3.9415 4.9867 4.9867 5.3700 5.3700 5.8566 5.8566 6.2405 6.2405 6.9302 6.9302 8.2664 8.2664 8.3814 8.3814 8.8449 8.8449 8.9721 8.9721 9.1343 9.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4189-0.2304 ( 6404 PWs) bands (ev): -28.8644 -28.8644 -28.8614 -28.8614 -28.6134 -28.6134 -28.5547 -28.5547 -11.6841 -11.6841 -11.6694 -11.6694 -11.5420 -11.5420 -11.3789 -11.3789 -10.5714 -10.5714 -10.5584 -10.5584 -10.5277 -10.5277 -10.5172 -10.5172 -10.4709 -10.4709 -10.2875 -10.2875 -10.2741 -10.2741 -10.1258 -10.1258 -2.9072 -2.9072 -2.7462 -2.7462 3.9870 3.9870 4.1872 4.1872 5.0250 5.0250 5.4343 5.4343 5.8213 5.8213 6.2088 6.2088 6.7726 6.7726 8.2093 8.2093 8.3585 8.3585 8.5853 8.5853 8.6489 8.6489 8.9760 8.9760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4189 0.1536 ( 6398 PWs) bands (ev): -28.8645 -28.8645 -28.8613 -28.8613 -28.6153 -28.6153 -28.5527 -28.5527 -11.6843 -11.6843 -11.6688 -11.6688 -11.5494 -11.5494 -11.3752 -11.3752 -10.5724 -10.5724 -10.5580 -10.5580 -10.5288 -10.5288 -10.5171 -10.5171 -10.4780 -10.4780 -10.2853 -10.2853 -10.2765 -10.2765 -10.1083 -10.1083 -2.9209 -2.9209 -2.7517 -2.7517 3.9945 3.9945 4.2699 4.2699 5.0688 5.0688 5.4228 5.4228 5.7954 5.7954 6.1689 6.1689 6.7641 6.7641 8.2153 8.2153 8.3375 8.3375 8.5172 8.5172 8.5875 8.5875 9.0700 9.0700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1293 0.8065 ( 6396 PWs) bands (ev): -28.8630 -28.8630 -28.8619 -28.8619 -28.5965 -28.5965 -28.5713 -28.5713 -11.6819 -11.6819 -11.6753 -11.6753 -11.5126 -11.5126 -11.4382 -11.4382 -10.5764 -10.5764 -10.5558 -10.5558 -10.5349 -10.5349 -10.5221 -10.5221 -10.4348 -10.4348 -10.3532 -10.3532 -10.2283 -10.2283 -10.1326 -10.1326 -2.7862 -2.7862 -2.7468 -2.7468 3.9042 3.9042 4.0824 4.0824 5.0137 5.0137 5.2974 5.2974 5.7787 5.7787 5.9926 5.9926 7.1238 7.1238 7.8893 7.8893 8.1741 8.1741 8.5901 8.5901 8.8723 8.8723 9.3728 9.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1293 1.1905 ( 6380 PWs) bands (ev): -28.8622 -28.8622 -28.8619 -28.8619 -28.5868 -28.5868 -28.5804 -28.5804 -11.6832 -11.6832 -11.6770 -11.6770 -11.5249 -11.5249 -11.4869 -11.4869 -10.5932 -10.5932 -10.5559 -10.5559 -10.5333 -10.5333 -10.5258 -10.5258 -10.4399 -10.4399 -10.4144 -10.4144 -10.1416 -10.1416 -10.0863 -10.0863 -2.7766 -2.7766 -2.7270 -2.7270 3.9909 3.9909 4.3238 4.3238 4.8941 4.8941 5.4119 5.4119 5.6400 5.6400 5.8484 5.8484 7.3248 7.3248 7.4464 7.4464 7.9352 7.9352 8.0343 8.0343 8.9030 8.9030 8.9860 8.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9455 0.9455 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1293 1.5745 ( 6388 PWs) bands (ev): -28.8622 -28.8622 -28.8620 -28.8620 -28.5849 -28.5849 -28.5824 -28.5824 -11.6824 -11.6824 -11.6775 -11.6775 -11.5175 -11.5175 -11.4853 -11.4853 -10.5906 -10.5906 -10.5561 -10.5561 -10.5328 -10.5328 -10.5265 -10.5265 -10.4365 -10.4365 -10.4095 -10.4095 -10.1490 -10.1490 -10.0977 -10.0977 -2.7720 -2.7720 -2.7308 -2.7308 3.9664 3.9664 4.2814 4.2814 4.9040 4.9040 5.3787 5.3787 5.6704 5.6704 5.8736 5.8736 7.3709 7.3709 7.4388 7.4388 7.9716 7.9716 8.1125 8.1125 8.8944 8.8944 9.0425 9.0425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3695 0.3695 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1293 1.9586 ( 6395 PWs) bands (ev): -28.8633 -28.8633 -28.8618 -28.8618 -28.6009 -28.6009 -28.5670 -28.5670 -11.6828 -11.6828 -11.6733 -11.6733 -11.5180 -11.5180 -11.4208 -11.4208 -10.5735 -10.5735 -10.5559 -10.5559 -10.5337 -10.5337 -10.5209 -10.5209 -10.4400 -10.4400 -10.3312 -10.3312 -10.2511 -10.2511 -10.1366 -10.1366 -2.8077 -2.8077 -2.7481 -2.7481 3.9245 3.9245 4.0493 4.0493 5.0330 5.0330 5.3127 5.3127 5.7950 5.7950 6.0478 6.0478 7.0353 7.0353 8.0271 8.0271 8.2157 8.2157 8.6891 8.6891 8.8451 8.8451 9.2826 9.2826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1293-0.3456 ( 6407 PWs) bands (ev): -28.8648 -28.8648 -28.8614 -28.8614 -28.6217 -28.6217 -28.5464 -28.5464 -11.6869 -11.6869 -11.6632 -11.6632 -11.5600 -11.5600 -11.3545 -11.3545 -10.5772 -10.5772 -10.5523 -10.5523 -10.5284 -10.5284 -10.5153 -10.5153 -10.4938 -10.4938 -10.3006 -10.3006 -10.2375 -10.2375 -10.1097 -10.1097 -2.9532 -2.9532 -2.7909 -2.7909 3.9414 3.9414 4.3295 4.3295 5.1217 5.1217 5.5277 5.5277 5.9913 5.9913 6.4342 6.4342 6.6291 6.6291 8.1854 8.1854 8.3114 8.3114 8.5517 8.5517 8.6711 8.6711 8.8938 8.8939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1293 0.0384 ( 6419 PWs) bands (ev): -28.8654 -28.8654 -28.8612 -28.8612 -28.6294 -28.6294 -28.5387 -28.5387 -11.6883 -11.6883 -11.6593 -11.6593 -11.5823 -11.5823 -11.3366 -11.3366 -10.5888 -10.5888 -10.5471 -10.5471 -10.5383 -10.5383 -10.5128 -10.5128 -10.5048 -10.5048 -10.3011 -10.3011 -10.2274 -10.2274 -10.0624 -10.0624 -3.0222 -3.0222 -2.8227 -2.8227 3.8812 3.8812 4.6297 4.6297 5.3138 5.3138 5.6525 5.6525 6.0667 6.0667 6.4323 6.4323 6.6467 6.6467 8.0660 8.0660 8.1585 8.1585 8.3529 8.3529 8.6808 8.6808 8.7912 8.7912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1293 0.4224 ( 6411 PWs) bands (ev): -28.8646 -28.8646 -28.8615 -28.8615 -28.6182 -28.6182 -28.5499 -28.5499 -11.6863 -11.6863 -11.6650 -11.6650 -11.5510 -11.5510 -11.3639 -11.3639 -10.5741 -10.5741 -10.5540 -10.5540 -10.5266 -10.5266 -10.5174 -10.5174 -10.4840 -10.4840 -10.2981 -10.2981 -10.2478 -10.2478 -10.1236 -10.1236 -2.9240 -2.9240 -2.7792 -2.7792 3.9579 3.9579 4.2281 4.2281 5.0743 5.0743 5.4928 5.4928 5.9397 5.9397 6.3563 6.3563 6.6932 6.6932 8.2326 8.2326 8.3549 8.3549 8.6208 8.6208 8.7464 8.7464 8.8430 8.8431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1603 1.0753 ( 6391 PWs) bands (ev): -28.8622 -28.8622 -28.8618 -28.8618 -28.5884 -28.5884 -28.5788 -28.5788 -11.6824 -11.6824 -11.6778 -11.6778 -11.5316 -11.5316 -11.4882 -11.4882 -10.5923 -10.5923 -10.5575 -10.5575 -10.5318 -10.5318 -10.5295 -10.5295 -10.4452 -10.4452 -10.4148 -10.4148 -10.1369 -10.1369 -10.0750 -10.0750 -2.7879 -2.7879 -2.7163 -2.7163 3.9925 3.9925 4.3303 4.3303 4.8652 4.8652 5.4162 5.4162 5.7163 5.7163 5.9112 5.9112 7.2983 7.2983 7.5805 7.5805 7.6010 7.6010 8.1197 8.1197 8.6080 8.6080 9.2241 9.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1603 1.4593 ( 6373 PWs) bands (ev): -28.8619 -28.8619 -28.8619 -28.8619 -28.5844 -28.5844 -28.5826 -28.5826 -11.6845 -11.6845 -11.6766 -11.6766 -11.5379 -11.5379 -11.5015 -11.5015 -10.6000 -10.6000 -10.5534 -10.5534 -10.5362 -10.5362 -10.5253 -10.5253 -10.4446 -10.4446 -10.4315 -10.4315 -10.1129 -10.1129 -10.0627 -10.0627 -2.7925 -2.7925 -2.7066 -2.7066 4.0061 4.0061 4.4291 4.4291 4.8686 4.8686 5.5074 5.5074 5.6565 5.6565 5.8465 5.8465 7.1330 7.1330 7.4783 7.4783 7.6208 7.6208 8.0985 8.0985 8.5954 8.5954 9.0740 9.0740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1603 1.8434 ( 6402 PWs) bands (ev): -28.8630 -28.8630 -28.8617 -28.8617 -28.5991 -28.5991 -28.5685 -28.5685 -11.6821 -11.6821 -11.6753 -11.6753 -11.5332 -11.5332 -11.4419 -11.4419 -10.5743 -10.5743 -10.5616 -10.5616 -10.5392 -10.5392 -10.5225 -10.5225 -10.4511 -10.4511 -10.3685 -10.3685 -10.2063 -10.2063 -10.0901 -10.0901 -2.7915 -2.7915 -2.7511 -2.7511 3.9814 3.9814 4.1739 4.1739 4.9498 4.9498 5.3458 5.3458 5.7469 5.7469 5.9793 5.9793 7.3102 7.3102 7.7050 7.7050 7.8883 7.8883 8.3033 8.3033 8.8389 8.8389 9.5316 9.5316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9807 0.9807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1603 2.2274 ( 6424 PWs) bands (ev): -28.8645 -28.8645 -28.8615 -28.8615 -28.6210 -28.6210 -28.5470 -28.5470 -11.6880 -11.6880 -11.6622 -11.6622 -11.5634 -11.5634 -11.3603 -11.3603 -10.5784 -10.5784 -10.5475 -10.5475 -10.5356 -10.5356 -10.5160 -10.5160 -10.4920 -10.4920 -10.2920 -10.2920 -10.2608 -10.2608 -10.0876 -10.0876 -2.9104 -2.9104 -2.8247 -2.8247 3.9810 3.9810 4.3166 4.3166 5.2192 5.2192 5.4812 5.4812 5.8553 5.8553 6.2130 6.2130 6.7575 6.7575 8.3337 8.3337 8.4571 8.4571 8.5942 8.5942 8.6426 8.6426 8.9037 8.9037 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1603-0.0768 ( 6413 PWs) bands (ev): -28.8654 -28.8654 -28.8614 -28.8614 -28.6339 -28.6339 -28.5342 -28.5342 -11.6912 -11.6912 -11.6540 -11.6540 -11.5944 -11.5944 -11.3264 -11.3264 -10.6010 -10.6010 -10.5503 -10.5503 -10.5363 -10.5363 -10.5131 -10.5131 -10.5018 -10.5018 -10.3027 -10.3027 -10.2198 -10.2198 -10.0381 -10.0381 -3.0236 -3.0236 -2.8887 -2.8887 3.8698 3.8698 4.7462 4.7462 5.3537 5.3537 5.9089 5.9089 6.2034 6.2034 6.3293 6.3293 6.8296 6.8296 7.5831 7.5831 8.1910 8.1910 8.2474 8.2474 8.5297 8.5297 8.9100 8.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1603 0.3072 ( 6418 PWs) bands (ev): -28.8650 -28.8650 -28.8615 -28.8615 -28.6281 -28.6281 -28.5400 -28.5400 -11.6898 -11.6898 -11.6577 -11.6577 -11.5791 -11.5791 -11.3405 -11.3405 -10.5882 -10.5882 -10.5454 -10.5454 -10.5389 -10.5389 -10.5103 -10.5103 -10.5041 -10.5041 -10.3003 -10.3003 -10.2337 -10.2337 -10.0674 -10.0674 -2.9697 -2.9697 -2.8570 -2.8570 3.9341 3.9341 4.5068 4.5068 5.3289 5.3289 5.6096 5.6096 6.0432 6.0432 6.3220 6.3220 6.6463 6.6463 8.1692 8.1692 8.2877 8.2877 8.4438 8.4438 8.7669 8.7669 8.8593 8.8593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1603 0.6913 ( 6406 PWs) bands (ev): -28.8636 -28.8636 -28.8616 -28.8616 -28.6079 -28.6079 -28.5599 -28.5599 -11.6845 -11.6845 -11.6702 -11.6702 -11.5420 -11.5420 -11.4055 -11.4055 -10.5703 -10.5703 -10.5560 -10.5560 -10.5406 -10.5406 -10.5193 -10.5193 -10.4633 -10.4633 -10.3258 -10.3258 -10.2526 -10.2526 -10.0954 -10.0954 -2.8224 -2.8224 -2.7798 -2.7798 4.0019 4.0019 4.1431 4.1431 5.0663 5.0663 5.3459 5.3459 5.7347 5.7347 6.0613 6.0613 7.0652 7.0652 8.0256 8.0256 8.1373 8.1373 8.4012 8.4012 8.9159 8.9159 9.3763 9.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9981-0.0000 ( 6378 PWs) bands (ev): -28.8623 -28.8623 -28.8618 -28.8618 -28.5884 -28.5884 -28.5788 -28.5788 -11.6846 -11.6846 -11.6760 -11.6760 -11.5321 -11.5321 -11.4873 -11.4873 -10.5972 -10.5972 -10.5540 -10.5540 -10.5358 -10.5358 -10.5219 -10.5219 -10.4422 -10.4422 -10.4197 -10.4197 -10.1366 -10.1366 -10.0754 -10.0754 -2.7755 -2.7755 -2.7304 -2.7304 4.0268 4.0268 4.3822 4.3822 4.9088 4.9088 5.4801 5.4801 5.5408 5.5408 5.7581 5.7581 7.2858 7.2858 7.3429 7.3429 7.8853 7.8853 8.3315 8.3315 8.6415 8.6415 8.9839 8.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.8204 0.8204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9981 0.3840 ( 6404 PWs) bands (ev): -28.8624 -28.8624 -28.8621 -28.8621 -28.5884 -28.5884 -28.5791 -28.5791 -11.6795 -11.6795 -11.6792 -11.6792 -11.5078 -11.5078 -11.4702 -11.4702 -10.5825 -10.5825 -10.5552 -10.5552 -10.5365 -10.5365 -10.5251 -10.5251 -10.4329 -10.4329 -10.3877 -10.3877 -10.1806 -10.1806 -10.1194 -10.1194 -2.7672 -2.7672 -2.7403 -2.7403 3.8982 3.8982 4.1762 4.1762 4.9406 4.9406 5.3208 5.3208 5.7546 5.7546 5.9622 5.9622 7.2773 7.2773 7.6606 7.6606 7.9674 7.9674 8.5398 8.5398 8.6791 8.6791 9.1986 9.1986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9981 0.7681 ( 6412 PWs) bands (ev): -28.8638 -28.8638 -28.8618 -28.8618 -28.6099 -28.6099 -28.5581 -28.5581 -11.6856 -11.6856 -11.6675 -11.6675 -11.5328 -11.5328 -11.3895 -11.3895 -10.5718 -10.5718 -10.5498 -10.5498 -10.5350 -10.5350 -10.5191 -10.5191 -10.4595 -10.4595 -10.2848 -10.2848 -10.2837 -10.2837 -10.1379 -10.1379 -2.8201 -2.8201 -2.7999 -2.7999 3.9191 3.9191 4.0724 4.0724 5.0520 5.0520 5.3985 5.3985 5.8865 5.8865 6.2043 6.2043 6.8872 6.8872 8.1622 8.1622 8.3953 8.3953 8.8008 8.8008 8.8634 8.8634 9.1960 9.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9981 1.1521 ( 6421 PWs) bands (ev): -28.8649 -28.8649 -28.8616 -28.8616 -28.6270 -28.6270 -28.5411 -28.5411 -11.6901 -11.6901 -11.6575 -11.6575 -11.5750 -11.5750 -11.3425 -11.3425 -10.5867 -10.5867 -10.5466 -10.5466 -10.5359 -10.5359 -10.5107 -10.5107 -10.5023 -10.5023 -10.3016 -10.3016 -10.2316 -10.2316 -10.0793 -10.0793 -2.9349 -2.9349 -2.8771 -2.8771 3.9519 3.9519 4.4264 4.4264 5.3210 5.3210 5.5101 5.5101 6.1187 6.1187 6.4021 6.4021 6.5879 6.5879 8.0694 8.0694 8.3908 8.3908 8.4732 8.4732 8.7333 8.7333 8.9994 8.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7085 0.2688 ( 6385 PWs) bands (ev): -28.8632 -28.8632 -28.8617 -28.8617 -28.5965 -28.5965 -28.5713 -28.5713 -11.6820 -11.6820 -11.6756 -11.6756 -11.5131 -11.5131 -11.4372 -11.4372 -10.5804 -10.5804 -10.5553 -10.5553 -10.5319 -10.5319 -10.5211 -10.5211 -10.4331 -10.4331 -10.3549 -10.3549 -10.2278 -10.2278 -10.1332 -10.1332 -2.7986 -2.7986 -2.7362 -2.7362 3.9393 3.9393 4.1294 4.1294 5.0120 5.0120 5.2579 5.2579 5.6951 5.6951 5.9702 5.9702 7.0597 7.0597 7.8813 7.8813 8.4019 8.4019 8.4432 8.4432 8.8359 8.8359 9.1994 9.1994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7085 0.6529 ( 6380 PWs) bands (ev): -28.8628 -28.8628 -28.8625 -28.8625 -28.5907 -28.5907 -28.5774 -28.5774 -11.6809 -11.6809 -11.6751 -11.6751 -11.4740 -11.4740 -11.4370 -11.4370 -10.5696 -10.5696 -10.5559 -10.5559 -10.5311 -10.5311 -10.5194 -10.5194 -10.3828 -10.3828 -10.3080 -10.3080 -10.2829 -10.2829 -10.2284 -10.2284 -2.7820 -2.7820 -2.7344 -2.7344 3.7097 3.7097 3.9494 3.9494 5.0002 5.0002 5.3605 5.3605 5.8686 5.8686 6.2177 6.2177 6.9610 6.9610 8.2846 8.2846 8.3376 8.3376 8.9215 8.9215 8.9697 8.9697 9.2842 9.2842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7085 1.0369 ( 6407 PWs) bands (ev): -28.8639 -28.8639 -28.8618 -28.8618 -28.6107 -28.6107 -28.5573 -28.5573 -11.6856 -11.6856 -11.6673 -11.6673 -11.5322 -11.5322 -11.3851 -11.3851 -10.5713 -10.5713 -10.5528 -10.5528 -10.5299 -10.5299 -10.5196 -10.5196 -10.4598 -10.4598 -10.2905 -10.2905 -10.2716 -10.2716 -10.1486 -10.1486 -2.8448 -2.8448 -2.7827 -2.7827 3.9277 3.9277 4.0575 4.0575 5.0412 5.0412 5.4167 5.4167 5.9047 5.9047 6.2521 6.2521 6.8352 6.8352 8.1850 8.1850 8.4415 8.4415 8.7818 8.7818 8.8553 8.8553 9.1426 9.1426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7085 1.4209 ( 6411 PWs) bands (ev): -28.8642 -28.8642 -28.8616 -28.8616 -28.6165 -28.6165 -28.5515 -28.5515 -11.6868 -11.6868 -11.6649 -11.6649 -11.5540 -11.5540 -11.3740 -11.3740 -10.5745 -10.5745 -10.5498 -10.5498 -10.5359 -10.5359 -10.5175 -10.5175 -10.4814 -10.4814 -10.2845 -10.2845 -10.2786 -10.2786 -10.0975 -10.0975 -2.8764 -2.8764 -2.8067 -2.8067 3.9927 3.9927 4.2208 4.2208 5.1542 5.1542 5.4206 5.4206 5.8070 5.8070 6.1667 6.1667 6.8438 6.8438 8.2929 8.2929 8.3824 8.3824 8.5077 8.5077 8.7491 8.7491 9.0755 9.0756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7085-0.8833 ( 6390 PWs) bands (ev): -28.8635 -28.8635 -28.8620 -28.8620 -28.6037 -28.6037 -28.5644 -28.5644 -11.6841 -11.6841 -11.6701 -11.6701 -11.5088 -11.5088 -11.4008 -11.4008 -10.5686 -10.5686 -10.5555 -10.5555 -10.5286 -10.5286 -10.5198 -10.5198 -10.4284 -10.4284 -10.2973 -10.2973 -10.2634 -10.2634 -10.2032 -10.2032 -2.8142 -2.8142 -2.7597 -2.7597 3.8174 3.8174 3.9719 3.9719 5.0066 5.0066 5.4081 5.4081 5.9022 5.9022 6.2919 6.2919 6.8639 6.8639 8.1797 8.1797 8.4691 8.4691 8.8905 8.8905 9.0249 9.0249 9.1450 9.1451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7085-0.4992 ( 6384 PWs) bands (ev): -28.8628 -28.8628 -28.8623 -28.8623 -28.5861 -28.5861 -28.5819 -28.5819 -11.6791 -11.6791 -11.6779 -11.6779 -11.4715 -11.4715 -11.4520 -11.4520 -10.5740 -10.5740 -10.5541 -10.5541 -10.5326 -10.5326 -10.5201 -10.5201 -10.3934 -10.3934 -10.3370 -10.3370 -10.2560 -10.2560 -10.2013 -10.2013 -2.7801 -2.7801 -2.7293 -2.7293 3.7454 3.7454 4.0039 4.0039 4.9920 4.9920 5.3206 5.3206 5.8233 5.8233 6.1261 6.1261 7.0251 7.0251 8.1172 8.1172 8.4212 8.4212 8.7238 8.7239 8.9077 8.9077 9.2661 9.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7085-0.1152 ( 6396 PWs) bands (ev): -28.8633 -28.8633 -28.8615 -28.8615 -28.6003 -28.6003 -28.5674 -28.5674 -11.6833 -11.6833 -11.6745 -11.6745 -11.5311 -11.5311 -11.4324 -11.4324 -10.5832 -10.5832 -10.5574 -10.5574 -10.5314 -10.5314 -10.5201 -10.5201 -10.4483 -10.4483 -10.3600 -10.3600 -10.2203 -10.2203 -10.1005 -10.1005 -2.8108 -2.8108 -2.7426 -2.7426 4.0778 4.0778 4.1834 4.1834 5.0613 5.0613 5.2175 5.2175 5.5965 5.5965 5.8900 5.8900 7.0493 7.0493 7.8009 7.8009 8.2932 8.2932 8.3866 8.3866 8.7542 8.7542 9.3040 9.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3636 ev ! total energy = -303.42798212 Ry Harris-Foulkes estimate = -303.42798212 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -83.50222901 Ry hartree contribution = 54.32746924 Ry xc contribution = -79.13772401 Ry ewald contribution = -195.11541713 Ry smearing contrib. (-TS) = -0.00008121 Ry convergence has been achieved in 11 iterations Writing output data file Sr2Bi.save init_run : 16.58s CPU 16.91s WALL ( 1 calls) electrons : 491.65s CPU 494.68s WALL ( 1 calls) Called by init_run: wfcinit : 16.08s CPU 16.18s WALL ( 1 calls) potinit : 0.10s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 413.02s CPU 415.46s WALL ( 12 calls) sum_band : 75.94s CPU 76.31s WALL ( 12 calls) v_of_rho : 0.30s CPU 0.31s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.28s CPU 0.28s WALL ( 12 calls) newd : 2.19s CPU 2.20s WALL ( 12 calls) mix_rho : 0.16s CPU 0.18s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.53s WALL ( 2050 calls) cegterg : 403.15s CPU 405.54s WALL ( 984 calls) Called by sum_band: sum_band:bec : 1.72s CPU 2.14s WALL ( 984 calls) addusdens : 0.88s CPU 0.88s WALL ( 12 calls) Called by *egterg: h_psi : 345.93s CPU 349.34s WALL ( 5027 calls) s_psi : 10.77s CPU 10.82s WALL ( 5027 calls) g_psi : 0.24s CPU 0.26s WALL ( 3961 calls) cdiaghg : 39.13s CPU 37.85s WALL ( 4863 calls) cegterg:over : 7.83s CPU 7.56s WALL ( 3961 calls) cegterg:upda : 2.74s CPU 4.27s WALL ( 3961 calls) cegterg:last : 1.43s CPU 1.83s WALL ( 984 calls) Called by h_psi: h_psi:vloc : 329.54s CPU 332.54s WALL ( 5027 calls) h_psi:vnl : 16.17s CPU 16.51s WALL ( 5027 calls) add_vuspsi : 7.45s CPU 8.46s WALL ( 5027 calls) General routines calbec : 11.80s CPU 10.77s WALL ( 6011 calls) fft : 0.64s CPU 0.68s WALL ( 366 calls) ffts : 0.10s CPU 0.11s WALL ( 96 calls) fftw : 375.86s CPU 376.02s WALL ( 731944 calls) interpolate : 0.27s CPU 0.28s WALL ( 96 calls) Parallel routines fft_scatter : 195.20s CPU 177.60s WALL ( 732406 calls) PWSCF : 8m36.64s CPU 8m43.39s WALL This run was terminated on: 14:41:19 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=