Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 168 49 15 5036 792 144 Max 169 50 16 5037 812 146 Sum 6061 1777 569 181309 28939 5221 bravais-lattice index = 14 lattice parameter (alat) = 11.4619 a.u. unit-cell volume = 664.8211 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.461893 celldm(2)= 1.000000 celldm(3)= 0.561219 celldm(4)= 0.268224 celldm(5)= 0.268224 celldm(6)= -0.420403 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.420403 0.907337 0.000000 ) a(3) = ( 0.150532 0.235653 0.486594 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.463338 -0.533749 ) b(2) = ( 0.000000 1.102126 -0.533749 ) b(3) = ( 0.000000 0.000000 2.055100 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Cd 12.00 112.41100 Cd( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 101 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2568875), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.5137750), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.7706624), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -1.0275499), wk = 0.0050000 k( 6) = ( 0.0000000 0.2204252 -0.1067498), wk = 0.0100000 k( 7) = ( 0.0000000 0.2204252 0.1501377), wk = 0.0100000 k( 8) = ( 0.0000000 0.2204252 0.4070252), wk = 0.0100000 k( 9) = ( 0.0000000 0.2204252 0.6639127), wk = 0.0100000 k( 10) = ( 0.0000000 0.2204252 -1.1342997), wk = 0.0100000 k( 11) = ( 0.0000000 0.2204252 -0.8774122), wk = 0.0100000 k( 12) = ( 0.0000000 0.2204252 -0.6205247), wk = 0.0100000 k( 13) = ( 0.0000000 0.2204252 -0.3636372), wk = 0.0100000 k( 14) = ( 0.0000000 0.4408504 -0.2134995), wk = 0.0100000 k( 15) = ( 0.0000000 0.4408504 0.0433880), wk = 0.0100000 k( 16) = ( 0.0000000 0.4408504 0.3002755), wk = 0.0100000 k( 17) = ( 0.0000000 0.4408504 0.5571629), wk = 0.0100000 k( 18) = ( 0.0000000 0.4408504 -1.2410494), wk = 0.0100000 k( 19) = ( 0.0000000 0.4408504 -0.9841620), wk = 0.0100000 k( 20) = ( 0.0000000 0.4408504 -0.7272745), wk = 0.0100000 k( 21) = ( 0.0000000 0.4408504 -0.4703870), wk = 0.0100000 k( 22) = ( 0.2000000 0.0926675 -0.1067498), wk = 0.0100000 k( 23) = ( 0.2000000 0.0926675 0.1501377), wk = 0.0100000 k( 24) = ( 0.2000000 0.0926675 0.4070252), wk = 0.0100000 k( 25) = ( 0.2000000 0.0926675 0.6639127), wk = 0.0100000 k( 26) = ( 0.2000000 0.0926675 -1.1342997), wk = 0.0100000 k( 27) = ( 0.2000000 0.0926675 -0.8774122), wk = 0.0100000 k( 28) = ( 0.2000000 0.0926675 -0.6205247), wk = 0.0100000 k( 29) = ( 0.2000000 0.0926675 -0.3636372), wk = 0.0100000 k( 30) = ( 0.2000000 0.3130927 -0.2134995), wk = 0.0100000 k( 31) = ( 0.2000000 0.3130927 0.0433880), wk = 0.0100000 k( 32) = ( 0.2000000 0.3130927 0.3002755), wk = 0.0100000 k( 33) = ( 0.2000000 0.3130927 0.5571629), wk = 0.0100000 k( 34) = ( 0.2000000 0.3130927 -1.2410494), wk = 0.0100000 k( 35) = ( 0.2000000 0.3130927 -0.9841620), wk = 0.0100000 k( 36) = ( 0.2000000 0.3130927 -0.7272745), wk = 0.0100000 k( 37) = ( 0.2000000 0.3130927 -0.4703870), wk = 0.0100000 k( 38) = ( 0.2000000 0.5335179 -0.3202493), wk = 0.0100000 k( 39) = ( 0.2000000 0.5335179 -0.0633618), wk = 0.0100000 k( 40) = ( 0.2000000 0.5335179 0.1935257), wk = 0.0100000 k( 41) = ( 0.2000000 0.5335179 0.4504132), wk = 0.0100000 k( 42) = ( 0.2000000 0.5335179 -1.3477992), wk = 0.0100000 k( 43) = ( 0.2000000 0.5335179 -1.0909117), wk = 0.0100000 k( 44) = ( 0.2000000 0.5335179 -0.8340242), wk = 0.0100000 k( 45) = ( 0.2000000 0.5335179 -0.5771367), wk = 0.0100000 k( 46) = ( 0.2000000 -0.3481829 0.1067498), wk = 0.0100000 k( 47) = ( 0.2000000 -0.3481829 0.3636372), wk = 0.0100000 k( 48) = ( 0.2000000 -0.3481829 0.6205247), wk = 0.0100000 k( 49) = ( 0.2000000 -0.3481829 0.8774122), wk = 0.0100000 k( 50) = ( 0.2000000 -0.3481829 -0.9208002), wk = 0.0100000 k( 51) = ( 0.2000000 -0.3481829 -0.6639127), wk = 0.0100000 k( 52) = ( 0.2000000 -0.3481829 -0.4070252), wk = 0.0100000 k( 53) = ( 0.2000000 -0.3481829 -0.1501377), wk = 0.0100000 k( 54) = ( 0.2000000 -0.1277577 -0.0000000), wk = 0.0100000 k( 55) = ( 0.2000000 -0.1277577 0.2568875), wk = 0.0100000 k( 56) = ( 0.2000000 -0.1277577 0.5137750), wk = 0.0100000 k( 57) = ( 0.2000000 -0.1277577 0.7706624), wk = 0.0100000 k( 58) = ( 0.2000000 -0.1277577 -1.0275499), wk = 0.0100000 k( 59) = ( 0.2000000 -0.1277577 -0.7706624), wk = 0.0100000 k( 60) = ( 0.2000000 -0.1277577 -0.5137750), wk = 0.0100000 k( 61) = ( 0.2000000 -0.1277577 -0.2568875), wk = 0.0100000 k( 62) = ( 0.4000000 0.1853350 -0.2134995), wk = 0.0100000 k( 63) = ( 0.4000000 0.1853350 0.0433880), wk = 0.0100000 k( 64) = ( 0.4000000 0.1853350 0.3002755), wk = 0.0100000 k( 65) = ( 0.4000000 0.1853350 0.5571629), wk = 0.0100000 k( 66) = ( 0.4000000 0.1853350 -1.2410494), wk = 0.0100000 k( 67) = ( 0.4000000 0.1853350 -0.9841620), wk = 0.0100000 k( 68) = ( 0.4000000 0.1853350 -0.7272745), wk = 0.0100000 k( 69) = ( 0.4000000 0.1853350 -0.4703870), wk = 0.0100000 k( 70) = ( 0.4000000 0.4057602 -0.3202493), wk = 0.0100000 k( 71) = ( 0.4000000 0.4057602 -0.0633618), wk = 0.0100000 k( 72) = ( 0.4000000 0.4057602 0.1935257), wk = 0.0100000 k( 73) = ( 0.4000000 0.4057602 0.4504132), wk = 0.0100000 k( 74) = ( 0.4000000 0.4057602 -1.3477992), wk = 0.0100000 k( 75) = ( 0.4000000 0.4057602 -1.0909117), wk = 0.0100000 k( 76) = ( 0.4000000 0.4057602 -0.8340242), wk = 0.0100000 k( 77) = ( 0.4000000 0.4057602 -0.5771367), wk = 0.0100000 k( 78) = ( 0.4000000 0.6261854 -0.4269990), wk = 0.0100000 k( 79) = ( 0.4000000 0.6261854 -0.1701115), wk = 0.0100000 k( 80) = ( 0.4000000 0.6261854 0.0867760), wk = 0.0100000 k( 81) = ( 0.4000000 0.6261854 0.3436634), wk = 0.0100000 k( 82) = ( 0.4000000 0.6261854 -1.4545489), wk = 0.0100000 k( 83) = ( 0.4000000 0.6261854 -1.1976615), wk = 0.0100000 k( 84) = ( 0.4000000 0.6261854 -0.9407740), wk = 0.0100000 k( 85) = ( 0.4000000 0.6261854 -0.6838865), wk = 0.0100000 k( 86) = ( 0.4000000 -0.2555154 -0.0000000), wk = 0.0100000 k( 87) = ( 0.4000000 -0.2555154 0.2568875), wk = 0.0100000 k( 88) = ( 0.4000000 -0.2555154 0.5137750), wk = 0.0100000 k( 89) = ( 0.4000000 -0.2555154 0.7706624), wk = 0.0100000 k( 90) = ( 0.4000000 -0.2555154 -1.0275499), wk = 0.0100000 k( 91) = ( 0.4000000 -0.2555154 -0.7706624), wk = 0.0100000 k( 92) = ( 0.4000000 -0.2555154 -0.5137750), wk = 0.0100000 k( 93) = ( 0.4000000 -0.2555154 -0.2568875), wk = 0.0100000 k( 94) = ( 0.4000000 -0.0350902 -0.1067498), wk = 0.0100000 k( 95) = ( 0.4000000 -0.0350902 0.1501377), wk = 0.0100000 k( 96) = ( 0.4000000 -0.0350902 0.4070252), wk = 0.0100000 k( 97) = ( 0.4000000 -0.0350902 0.6639127), wk = 0.0100000 k( 98) = ( 0.4000000 -0.0350902 -1.1342997), wk = 0.0100000 k( 99) = ( 0.4000000 -0.0350902 -0.8774122), wk = 0.0100000 k( 100) = ( 0.4000000 -0.0350902 -0.6205247), wk = 0.0100000 k( 101) = ( 0.4000000 -0.0350902 -0.3636372), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0100000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0100000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0100000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0100000 k( 11) = ( 0.0000000 0.2000000 -0.3750000), wk = 0.0100000 k( 12) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0100000 k( 13) = ( 0.0000000 0.2000000 -0.1250000), wk = 0.0100000 k( 14) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 15) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0100000 k( 16) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0100000 k( 17) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0100000 k( 18) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0100000 k( 19) = ( 0.0000000 0.4000000 -0.3750000), wk = 0.0100000 k( 20) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0100000 k( 21) = ( 0.0000000 0.4000000 -0.1250000), wk = 0.0100000 k( 22) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0100000 k( 23) = ( 0.2000000 0.0000000 0.1250000), wk = 0.0100000 k( 24) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0100000 k( 25) = ( 0.2000000 0.0000000 0.3750000), wk = 0.0100000 k( 26) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0100000 k( 27) = ( 0.2000000 0.0000000 -0.3750000), wk = 0.0100000 k( 28) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0100000 k( 29) = ( 0.2000000 0.0000000 -0.1250000), wk = 0.0100000 k( 30) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0100000 k( 31) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0100000 k( 32) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0100000 k( 33) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0100000 k( 34) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0100000 k( 35) = ( 0.2000000 0.2000000 -0.3750000), wk = 0.0100000 k( 36) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0100000 k( 37) = ( 0.2000000 0.2000000 -0.1250000), wk = 0.0100000 k( 38) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0100000 k( 39) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0100000 k( 40) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0100000 k( 41) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0100000 k( 42) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0100000 k( 43) = ( 0.2000000 0.4000000 -0.3750000), wk = 0.0100000 k( 44) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0100000 k( 45) = ( 0.2000000 0.4000000 -0.1250000), wk = 0.0100000 k( 46) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0100000 k( 47) = ( 0.2000000 -0.4000000 0.1250000), wk = 0.0100000 k( 48) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0100000 k( 49) = ( 0.2000000 -0.4000000 0.3750000), wk = 0.0100000 k( 50) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 51) = ( 0.2000000 -0.4000000 -0.3750000), wk = 0.0100000 k( 52) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0100000 k( 53) = ( 0.2000000 -0.4000000 -0.1250000), wk = 0.0100000 k( 54) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0100000 k( 55) = ( 0.2000000 -0.2000000 0.1250000), wk = 0.0100000 k( 56) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0100000 k( 57) = ( 0.2000000 -0.2000000 0.3750000), wk = 0.0100000 k( 58) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0100000 k( 59) = ( 0.2000000 -0.2000000 -0.3750000), wk = 0.0100000 k( 60) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0100000 k( 61) = ( 0.2000000 -0.2000000 -0.1250000), wk = 0.0100000 k( 62) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0100000 k( 63) = ( 0.4000000 0.0000000 0.1250000), wk = 0.0100000 k( 64) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0100000 k( 65) = ( 0.4000000 0.0000000 0.3750000), wk = 0.0100000 k( 66) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0100000 k( 67) = ( 0.4000000 0.0000000 -0.3750000), wk = 0.0100000 k( 68) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0100000 k( 69) = ( 0.4000000 0.0000000 -0.1250000), wk = 0.0100000 k( 70) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0100000 k( 71) = ( 0.4000000 0.2000000 0.1250000), wk = 0.0100000 k( 72) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0100000 k( 73) = ( 0.4000000 0.2000000 0.3750000), wk = 0.0100000 k( 74) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0100000 k( 75) = ( 0.4000000 0.2000000 -0.3750000), wk = 0.0100000 k( 76) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0100000 k( 77) = ( 0.4000000 0.2000000 -0.1250000), wk = 0.0100000 k( 78) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0100000 k( 79) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0100000 k( 80) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0100000 k( 81) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0100000 k( 82) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0100000 k( 83) = ( 0.4000000 0.4000000 -0.3750000), wk = 0.0100000 k( 84) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0100000 k( 85) = ( 0.4000000 0.4000000 -0.1250000), wk = 0.0100000 k( 86) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0100000 k( 87) = ( 0.4000000 -0.4000000 0.1250000), wk = 0.0100000 k( 88) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0100000 k( 89) = ( 0.4000000 -0.4000000 0.3750000), wk = 0.0100000 k( 90) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 91) = ( 0.4000000 -0.4000000 -0.3750000), wk = 0.0100000 k( 92) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0100000 k( 93) = ( 0.4000000 -0.4000000 -0.1250000), wk = 0.0100000 k( 94) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0100000 k( 95) = ( 0.4000000 -0.2000000 0.1250000), wk = 0.0100000 k( 96) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0100000 k( 97) = ( 0.4000000 -0.2000000 0.3750000), wk = 0.0100000 k( 98) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0100000 k( 99) = ( 0.4000000 -0.2000000 -0.3750000), wk = 0.0100000 k( 100) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0100000 k( 101) = ( 0.4000000 -0.2000000 -0.1250000), wk = 0.0100000 Dense grid: 181309 G-vectors FFT dimensions: ( 96, 96, 54) Smooth grid: 28939 G-vectors FFT dimensions: ( 54, 54, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 214, 62) NL pseudopotentials 0.22 Mb ( 107, 132) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5037) G-vector shells 0.04 Mb ( 4768) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 214, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.25 Mb ( 132, 2, 62) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 51.99223, renormalised to 52.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 29.5 secs total energy = -333.99301419 Ry Harris-Foulkes estimate = -335.34722178 Ry estimated scf accuracy < 1.87131955 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 4.5 total cpu time spent up to now is 57.5 secs total energy = -333.61364430 Ry Harris-Foulkes estimate = -335.93204321 Ry estimated scf accuracy < 6.15336643 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 4.1 total cpu time spent up to now is 81.5 secs total energy = -334.82010430 Ry Harris-Foulkes estimate = -335.17353040 Ry estimated scf accuracy < 1.08195131 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 1.3 total cpu time spent up to now is 97.1 secs total energy = -334.85454194 Ry Harris-Foulkes estimate = -334.91007565 Ry estimated scf accuracy < 0.14918096 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 4.2 total cpu time spent up to now is 125.9 secs total energy = -334.92239280 Ry Harris-Foulkes estimate = -334.95628413 Ry estimated scf accuracy < 0.08590660 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 1.4 total cpu time spent up to now is 141.7 secs total energy = -334.93111054 Ry Harris-Foulkes estimate = -334.93402005 Ry estimated scf accuracy < 0.00770853 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 4.6 total cpu time spent up to now is 173.7 secs total energy = -334.93726444 Ry Harris-Foulkes estimate = -334.94004796 Ry estimated scf accuracy < 0.01000850 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 1.0 total cpu time spent up to now is 189.9 secs total energy = -334.93750094 Ry Harris-Foulkes estimate = -334.93795511 Ry estimated scf accuracy < 0.00139438 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 4.0 total cpu time spent up to now is 216.5 secs total energy = -334.93819024 Ry Harris-Foulkes estimate = -334.93822930 Ry estimated scf accuracy < 0.00024240 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 231.7 secs total energy = -334.93815166 Ry Harris-Foulkes estimate = -334.93819465 Ry estimated scf accuracy < 0.00014705 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 3.0 total cpu time spent up to now is 251.4 secs total energy = -334.93817577 Ry Harris-Foulkes estimate = -334.93817654 Ry estimated scf accuracy < 0.00000231 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-09, avg # of iterations = 4.0 total cpu time spent up to now is 281.8 secs total energy = -334.93817740 Ry Harris-Foulkes estimate = -334.93818028 Ry estimated scf accuracy < 0.00000990 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-09, avg # of iterations = 3.2 total cpu time spent up to now is 301.3 secs total energy = -334.93817786 Ry Harris-Foulkes estimate = -334.93817817 Ry estimated scf accuracy < 0.00000077 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 3.3 total cpu time spent up to now is 326.3 secs total energy = -334.93817826 Ry Harris-Foulkes estimate = -334.93817832 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-10, avg # of iterations = 2.4 total cpu time spent up to now is 343.4 secs total energy = -334.93817825 Ry Harris-Foulkes estimate = -334.93817827 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 3.0 total cpu time spent up to now is 363.3 secs total energy = -334.93817825 Ry Harris-Foulkes estimate = -334.93817826 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 3.5 total cpu time spent up to now is 383.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3613 PWs) bands (ev): -15.7783 -15.7783 -14.2813 -14.2813 -14.1812 -14.1812 -9.1282 -9.1282 -3.1304 -3.1304 -2.4831 -2.4831 -1.7724 -1.7724 -1.6467 -1.6467 -1.5860 -1.5860 -1.3384 -1.3384 -1.1451 -1.1451 -1.0661 -1.0661 -0.9634 -0.9634 -0.6963 -0.6963 -0.5422 -0.5422 -0.4323 -0.4323 -0.2485 -0.2485 0.3903 0.3903 1.3896 1.3896 2.5980 2.5980 3.7825 3.7825 3.8584 3.8584 4.1349 4.1349 5.3287 5.3287 5.6630 5.6630 6.1474 6.1474 6.3844 6.3844 9.7905 9.7905 10.7397 10.7397 11.0911 11.0911 13.4753 13.4753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3444 0.3444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2569 ( 3618 PWs) bands (ev): -15.7505 -15.7502 -14.2620 -14.2613 -14.1835 -14.1819 -9.1153 -9.1140 -3.1812 -3.1808 -2.4648 -2.4453 -1.8875 -1.8873 -1.6572 -1.6567 -1.5196 -1.4987 -1.3772 -1.3091 -1.2152 -1.1570 -1.0301 -1.0112 -0.8495 -0.8494 -0.7167 -0.7029 -0.5722 -0.5454 -0.4300 -0.4000 -0.2125 -0.1895 0.3700 0.3936 1.4201 1.4214 2.5731 2.5871 3.4764 3.4978 3.5392 3.5662 3.8948 3.9103 5.1502 5.1563 5.7827 5.7850 5.8919 5.8955 7.2192 7.2269 10.2327 10.2367 10.9462 10.9606 11.3579 11.3592 13.4588 13.4706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5138 ( 3631 PWs) bands (ev): -15.6824 -15.6820 -14.2144 -14.2134 -14.1871 -14.1848 -9.0770 -9.0752 -3.3642 -3.3640 -2.4108 -2.3903 -2.0889 -2.0695 -1.6896 -1.6455 -1.5277 -1.3918 -1.3071 -1.2950 -1.1835 -1.1210 -0.9667 -0.9436 -0.8114 -0.7909 -0.6373 -0.6195 -0.5253 -0.5235 -0.4278 -0.3746 -0.0112 0.0057 0.3345 0.3727 1.4525 1.4603 2.4746 2.4882 2.8421 2.8452 3.0771 3.1326 3.5801 3.5850 4.9086 4.9148 5.7664 5.7687 5.9416 5.9466 8.4608 8.4744 11.1800 11.1806 11.3059 11.3232 11.7710 11.7751 13.3532 13.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7707 ( 3635 PWs) bands (ev): -15.6131 -15.6128 -14.1899 -14.1882 -14.1659 -14.1653 -9.0289 -9.0276 -3.6170 -3.6165 -2.3650 -2.3570 -2.1748 -2.1543 -1.7401 -1.7175 -1.5047 -1.4553 -1.2734 -1.2666 -1.1338 -1.0936 -1.0424 -0.9563 -0.7059 -0.6838 -0.6249 -0.5576 -0.4818 -0.4395 -0.1849 -0.1829 0.2052 0.2265 0.3931 0.4233 1.3669 1.3920 2.1089 2.1166 2.2672 2.2739 3.2178 3.2219 3.2939 3.3397 4.8007 4.8065 5.7636 5.7645 5.9507 5.9606 9.4935 9.5110 11.4133 11.4261 11.6497 11.6556 11.9354 11.9367 12.9766 13.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.0275 ( 3654 PWs) bands (ev): -15.5839 -15.5839 -14.1901 -14.1901 -14.1457 -14.1457 -9.0055 -9.0055 -3.7342 -3.7342 -2.3476 -2.3476 -2.1755 -2.1755 -1.7731 -1.7731 -1.4895 -1.4895 -1.2576 -1.2576 -1.1419 -1.1419 -1.0295 -1.0295 -0.6230 -0.6230 -0.5966 -0.5966 -0.4005 -0.4005 -0.1194 -0.1194 0.3880 0.3880 0.5225 0.5225 1.2555 1.2555 1.9398 1.9398 2.0228 2.0228 3.0466 3.0466 3.5401 3.5401 4.7960 4.7960 5.7848 5.7848 5.9001 5.9001 9.8788 9.8788 11.3415 11.3415 11.6428 11.6428 11.9902 11.9902 12.8459 12.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2204-0.1067 ( 3607 PWs) bands (ev): -15.7683 -15.7680 -14.2851 -14.2844 -14.1893 -14.1881 -9.1394 -9.1393 -3.1012 -3.0933 -2.4852 -2.4663 -1.8122 -1.7743 -1.6947 -1.6389 -1.6178 -1.5808 -1.4584 -1.3606 -1.2171 -1.1390 -1.0876 -1.0219 -0.9073 -0.8585 -0.7522 -0.6358 -0.5728 -0.5147 -0.4934 -0.4070 -0.2045 -0.1100 0.4572 0.4804 1.4131 1.4308 2.5023 2.5034 3.7175 3.7217 3.7903 3.7968 4.0906 4.0982 4.9487 4.9518 5.5709 5.5726 6.1973 6.1997 7.1032 7.1080 9.8119 9.8199 10.7064 10.7200 11.2629 11.2868 13.0680 13.0722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2204 0.1501 ( 3618 PWs) bands (ev): -15.7492 -15.7489 -14.2767 -14.2756 -14.1713 -14.1691 -9.1183 -9.1170 -3.1818 -3.1749 -2.4441 -2.4079 -1.8857 -1.8452 -1.6831 -1.6341 -1.5421 -1.5017 -1.3497 -1.2826 -1.2519 -1.1843 -1.0094 -0.9835 -0.8627 -0.8244 -0.7767 -0.6820 -0.6284 -0.4659 -0.4348 -0.4026 -0.2607 -0.1166 0.3501 0.3716 1.4051 1.4167 2.4791 2.4915 3.4201 3.4455 3.6776 3.7068 3.8478 3.8695 5.0621 5.0669 5.7115 5.7170 5.9692 5.9754 7.2931 7.3039 10.1885 10.1961 10.9749 11.0032 11.4797 11.5171 13.3240 13.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2204 0.4070 ( 3636 PWs) bands (ev): -15.6885 -15.6880 -14.2372 -14.2357 -14.1599 -14.1570 -9.0762 -9.0742 -3.3657 -3.3617 -2.4022 -2.3591 -2.0622 -2.0262 -1.6419 -1.6027 -1.4865 -1.3966 -1.3087 -1.2676 -1.1603 -1.0987 -0.9748 -0.9273 -0.7846 -0.7543 -0.6446 -0.6060 -0.5354 -0.4760 -0.3922 -0.3561 -0.1530 -0.0851 0.2372 0.2758 1.4068 1.4120 2.4278 2.4509 2.8796 2.9283 3.1205 3.1457 3.4455 3.4701 4.8223 4.8239 5.8205 5.8245 5.9726 5.9772 8.3247 8.3409 11.0632 11.0740 11.4552 11.4744 11.9541 11.9833 13.4857 13.5243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2204 0.6639 ( 3635 PWs) bands (ev): -15.6209 -15.6205 -14.1971 -14.1961 -14.1525 -14.1513 -9.0305 -9.0290 -3.6077 -3.6048 -2.3779 -2.3618 -2.1429 -2.1188 -1.6607 -1.5861 -1.5106 -1.3819 -1.3175 -1.2425 -1.1090 -1.0460 -0.9617 -0.8445 -0.7296 -0.7018 -0.6109 -0.5243 -0.4963 -0.4154 -0.1632 -0.1278 0.0552 0.0789 0.2125 0.2723 1.2882 1.3084 2.2401 2.2719 2.4762 2.4952 2.8378 2.8858 3.1473 3.1758 4.6519 4.6601 5.7557 5.7589 6.0770 6.0851 9.4695 9.4914 11.5326 11.5449 11.7971 11.7996 12.1251 12.1437 13.0781 13.1225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2204-1.1343 ( 3626 PWs) bands (ev): -15.5873 -15.5870 -14.1962 -14.1950 -14.1390 -14.1375 -9.0078 -9.0077 -3.7241 -3.7203 -2.3597 -2.3283 -2.2005 -2.1577 -1.7450 -1.6646 -1.5273 -1.3989 -1.3260 -1.2180 -1.1052 -1.0895 -1.0310 -0.9074 -0.6708 -0.6403 -0.5792 -0.5559 -0.4126 -0.3863 -0.1159 -0.1033 0.2550 0.2747 0.4285 0.4826 1.1546 1.1665 1.9825 2.0036 2.2219 2.2526 2.8787 2.8979 3.3972 3.4290 4.6762 4.6888 5.7174 5.7211 5.9581 5.9723 10.1295 10.1445 11.2533 11.2595 11.6638 11.6769 12.0215 12.0340 12.9552 12.9945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2204-0.8774 ( 3622 PWs) bands (ev): -15.6081 -15.6079 -14.2123 -14.2118 -14.1490 -14.1477 -9.0308 -9.0296 -3.6075 -3.6022 -2.3589 -2.2830 -2.2360 -2.1545 -1.8191 -1.7414 -1.5384 -1.4403 -1.2979 -1.2371 -1.1372 -1.0993 -1.0229 -0.9916 -0.6973 -0.6624 -0.6344 -0.5874 -0.4696 -0.4172 -0.1895 -0.1782 0.2304 0.2352 0.4796 0.4903 1.2821 1.2977 2.0817 2.1003 2.2606 2.2780 3.1513 3.1852 3.5672 3.5930 4.8413 4.8570 5.5555 5.5613 5.8702 5.8777 9.9072 9.9196 11.0164 11.0279 11.5248 11.5290 11.8288 11.8438 13.2421 13.2488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2204-0.6205 ( 3629 PWs) bands (ev): -15.6699 -15.6697 -14.2283 -14.2272 -14.1857 -14.1848 -9.0840 -9.0823 -3.3364 -3.3304 -2.4122 -2.3862 -2.1099 -2.0771 -1.8046 -1.7423 -1.5457 -1.4505 -1.3294 -1.2764 -1.1796 -1.1210 -1.0397 -0.9479 -0.8277 -0.8044 -0.6679 -0.6123 -0.5560 -0.5138 -0.3980 -0.3404 0.1182 0.1418 0.4641 0.4886 1.4183 1.4287 2.4657 2.4752 2.6323 2.6394 3.3869 3.4361 3.5903 3.6330 4.9763 4.9856 5.4570 5.4705 5.8764 5.8805 9.1380 9.1494 10.6582 10.6715 11.1687 11.1802 11.9483 11.9557 12.9841 13.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2204-0.3636 ( 3608 PWs) bands (ev): -15.7357 -15.7355 -14.2584 -14.2576 -14.2027 -14.2013 -9.1286 -9.1274 -3.1301 -3.1245 -2.4747 -2.4647 -1.9564 -1.9233 -1.7218 -1.6753 -1.5914 -1.4719 -1.4316 -1.3555 -1.2772 -1.1425 -1.0457 -0.9829 -0.8801 -0.8104 -0.7119 -0.6600 -0.6137 -0.5366 -0.4582 -0.4317 -0.0370 0.0054 0.4941 0.5221 1.4411 1.4564 2.5514 2.5583 3.2220 3.2418 3.6125 3.6395 3.8942 3.9297 4.8949 4.9009 5.6178 5.6311 5.9544 5.9658 8.0218 8.0274 10.1259 10.1371 10.8358 10.8457 11.6260 11.6311 12.8393 12.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4409-0.2135 ( 3595 PWs) bands (ev): -15.7518 -15.7516 -14.2828 -14.2824 -14.2093 -14.2086 -9.1574 -9.1573 -3.0199 -3.0137 -2.4300 -2.4134 -2.0192 -1.9931 -1.7042 -1.6865 -1.6074 -1.5649 -1.4906 -1.4094 -1.2231 -1.1902 -1.0633 -1.0278 -0.8482 -0.7972 -0.7153 -0.6656 -0.5646 -0.5296 -0.4108 -0.3964 -0.0407 -0.0149 0.5967 0.6084 1.4128 1.4348 2.5972 2.5999 3.2676 3.2734 3.7994 3.8032 4.0295 4.0347 4.6089 4.6106 5.4843 5.4855 6.2565 6.2576 8.2963 8.3042 9.4695 9.4814 10.7726 10.7759 11.6082 11.6136 12.4649 12.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4409 0.0434 ( 3612 PWs) bands (ev): -15.7336 -15.7333 -14.2845 -14.2838 -14.1801 -14.1783 -9.1334 -9.1321 -3.1270 -3.1188 -2.4278 -2.3898 -1.9432 -1.8727 -1.8000 -1.6707 -1.5897 -1.5188 -1.4370 -1.3484 -1.2303 -1.1688 -1.0495 -0.9348 -0.8595 -0.8064 -0.7419 -0.6745 -0.5798 -0.5378 -0.4169 -0.3765 -0.0776 -0.0065 0.4725 0.4912 1.4038 1.4328 2.3956 2.4049 3.3146 3.3250 3.6130 3.6298 3.8937 3.9259 4.8099 4.8165 5.5297 5.5438 6.0158 6.0250 8.1504 8.1604 10.0578 10.0712 10.9303 10.9478 11.7903 11.8113 12.6755 12.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4409 0.3003 ( 3615 PWs) bands (ev): -15.6798 -15.6794 -14.2579 -14.2567 -14.1490 -14.1461 -9.0827 -9.0808 -3.3404 -3.3359 -2.4392 -2.4011 -2.0050 -1.9429 -1.7049 -1.6127 -1.5238 -1.4372 -1.3153 -1.2447 -1.1970 -1.1063 -1.0002 -0.8940 -0.8096 -0.7465 -0.6733 -0.6035 -0.5437 -0.5147 -0.3848 -0.3238 -0.0654 0.0083 0.3000 0.3338 1.3594 1.3649 2.2113 2.2344 2.9779 3.0221 3.1799 3.2048 3.6155 3.6259 4.7208 4.7285 5.6989 5.7015 5.8655 5.8742 8.7307 8.7460 10.8622 10.8790 11.4186 11.4311 12.1413 12.1589 13.1609 13.1929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4409 0.5572 ( 3632 PWs) bands (ev): -15.6207 -15.6203 -14.2189 -14.2177 -14.1333 -14.1310 -9.0333 -9.0319 -3.5868 -3.5853 -2.4689 -2.4506 -1.9874 -1.9602 -1.6141 -1.5975 -1.4882 -1.4194 -1.3163 -1.2791 -1.0806 -1.0130 -0.9194 -0.8568 -0.7198 -0.6823 -0.6231 -0.5388 -0.4533 -0.3828 -0.1968 -0.1205 0.0007 0.0532 0.1732 0.2051 1.2235 1.2384 2.1580 2.1818 2.5610 2.5981 2.8515 2.8846 3.1869 3.2155 4.5162 4.5266 5.6987 5.7009 6.0087 6.0163 9.7167 9.7368 11.3315 11.3420 11.7092 11.7126 12.4543 12.4679 13.2005 13.2294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4409-1.2410 ( 3631 PWs) bands (ev): -15.5924 -15.5922 -14.2040 -14.2034 -14.1278 -14.1270 -9.0115 -9.0114 -3.7008 -3.6983 -2.4629 -2.4602 -2.0118 -1.9698 -1.6604 -1.5813 -1.4895 -1.3977 -1.3516 -1.2655 -1.0603 -1.0195 -0.9302 -0.8265 -0.6795 -0.6408 -0.5978 -0.5612 -0.3920 -0.3769 -0.0599 0.0056 0.0625 0.1115 0.2228 0.3024 1.0988 1.1063 2.0753 2.0932 2.5036 2.5209 2.6267 2.6503 3.2142 3.2372 4.4507 4.4582 5.6476 5.6498 6.0399 6.0473 10.5380 10.5493 11.1408 11.1448 11.5657 11.5712 12.3958 12.4124 13.1058 13.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4409-0.9842 ( 3621 PWs) bands (ev): -15.6128 -15.6125 -14.2261 -14.2252 -14.1334 -14.1310 -9.0335 -9.0322 -3.5894 -3.5842 -2.4310 -2.4103 -2.0942 -2.0214 -1.7494 -1.6172 -1.5199 -1.4102 -1.3341 -1.2139 -1.1108 -1.0802 -0.9854 -0.8798 -0.7176 -0.6691 -0.6214 -0.5760 -0.4469 -0.3919 -0.2253 -0.1803 0.1131 0.1502 0.3500 0.3995 1.1811 1.1908 1.9840 2.0094 2.6421 2.6553 2.8785 2.9352 3.5054 3.5293 4.5849 4.5997 5.6069 5.6112 5.8854 5.8986 10.0278 10.0463 11.1167 11.1307 11.4952 11.5001 12.0113 12.0269 13.3633 13.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4409-0.7273 ( 3619 PWs) bands (ev): -15.6683 -15.6680 -14.2544 -14.2539 -14.1629 -14.1610 -9.0876 -9.0858 -3.3214 -3.3139 -2.3923 -2.3394 -2.1410 -2.0616 -1.8211 -1.6983 -1.5511 -1.4543 -1.3297 -1.2587 -1.1857 -1.1077 -1.0467 -0.9198 -0.8218 -0.7611 -0.7013 -0.5971 -0.5786 -0.5038 -0.3682 -0.2810 0.0866 0.1055 0.4681 0.4825 1.3184 1.3364 2.2485 2.2609 2.8671 2.8819 3.3142 3.3692 3.6991 3.7369 4.8162 4.8287 5.3979 5.4102 5.8781 5.8840 9.3964 9.4116 10.4761 10.4944 11.1687 11.1769 12.0377 12.0524 12.9913 13.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4409-0.4704 ( 3610 PWs) bands (ev): -15.7252 -15.7250 -14.2702 -14.2695 -14.2025 -14.2016 -9.1397 -9.1386 -3.0816 -3.0755 -2.4054 -2.3768 -2.0826 -2.0672 -1.7707 -1.7059 -1.5895 -1.5161 -1.4266 -1.3745 -1.2321 -1.1777 -1.0690 -0.9366 -0.8579 -0.8123 -0.7164 -0.6603 -0.5967 -0.5407 -0.4159 -0.3651 0.0277 0.0546 0.5843 0.5965 1.3946 1.4050 2.6521 2.6644 2.9674 2.9806 3.7173 3.7559 3.7977 3.8407 4.6964 4.7038 5.4985 5.5163 6.0260 6.0382 8.9387 8.9426 9.5675 9.5750 10.8892 10.9008 12.0760 12.0942 12.2696 12.2785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0927-0.1067 ( 3607 PWs) bands (ev): -15.7683 -15.7680 -14.2852 -14.2844 -14.1893 -14.1881 -9.1394 -9.1393 -3.1012 -3.0933 -2.4852 -2.4663 -1.8122 -1.7743 -1.6947 -1.6389 -1.6178 -1.5808 -1.4584 -1.3606 -1.2171 -1.1390 -1.0876 -1.0219 -0.9073 -0.8585 -0.7522 -0.6358 -0.5728 -0.5147 -0.4934 -0.4070 -0.2045 -0.1100 0.4572 0.4804 1.4131 1.4308 2.5023 2.5034 3.7175 3.7217 3.7903 3.7968 4.0906 4.0982 4.9487 4.9518 5.5709 5.5726 6.1973 6.1997 7.1032 7.1080 9.8119 9.8199 10.7064 10.7200 11.2629 11.2868 13.0680 13.0722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0927 0.1501 ( 3618 PWs) bands (ev): -15.7492 -15.7489 -14.2767 -14.2756 -14.1713 -14.1691 -9.1183 -9.1170 -3.1818 -3.1749 -2.4441 -2.4079 -1.8857 -1.8452 -1.6831 -1.6341 -1.5421 -1.5017 -1.3497 -1.2826 -1.2519 -1.1843 -1.0094 -0.9835 -0.8627 -0.8244 -0.7767 -0.6820 -0.6284 -0.4659 -0.4348 -0.4026 -0.2607 -0.1166 0.3501 0.3716 1.4051 1.4167 2.4791 2.4915 3.4201 3.4455 3.6776 3.7068 3.8478 3.8695 5.0621 5.0669 5.7115 5.7170 5.9692 5.9754 7.2931 7.3039 10.1885 10.1961 10.9749 11.0032 11.4797 11.5171 13.3240 13.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0927 0.4070 ( 3636 PWs) bands (ev): -15.6885 -15.6880 -14.2372 -14.2357 -14.1599 -14.1570 -9.0762 -9.0742 -3.3657 -3.3617 -2.4022 -2.3591 -2.0622 -2.0262 -1.6419 -1.6027 -1.4865 -1.3966 -1.3087 -1.2676 -1.1603 -1.0987 -0.9748 -0.9273 -0.7846 -0.7543 -0.6446 -0.6060 -0.5354 -0.4760 -0.3922 -0.3561 -0.1530 -0.0851 0.2372 0.2758 1.4068 1.4120 2.4278 2.4509 2.8796 2.9283 3.1205 3.1457 3.4455 3.4701 4.8223 4.8239 5.8205 5.8245 5.9726 5.9772 8.3247 8.3409 11.0632 11.0740 11.4552 11.4744 11.9541 11.9833 13.4857 13.5243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0927 0.6639 ( 3635 PWs) bands (ev): -15.6209 -15.6205 -14.1971 -14.1961 -14.1525 -14.1513 -9.0305 -9.0290 -3.6077 -3.6048 -2.3779 -2.3618 -2.1429 -2.1188 -1.6607 -1.5861 -1.5106 -1.3819 -1.3175 -1.2425 -1.1090 -1.0460 -0.9617 -0.8445 -0.7296 -0.7018 -0.6109 -0.5243 -0.4963 -0.4154 -0.1632 -0.1278 0.0552 0.0789 0.2125 0.2723 1.2882 1.3084 2.2401 2.2719 2.4762 2.4952 2.8378 2.8858 3.1473 3.1758 4.6519 4.6601 5.7557 5.7589 6.0770 6.0851 9.4695 9.4914 11.5326 11.5449 11.7971 11.7996 12.1251 12.1437 13.0781 13.1225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0927-1.1343 ( 3626 PWs) bands (ev): -15.5873 -15.5870 -14.1962 -14.1950 -14.1390 -14.1375 -9.0078 -9.0077 -3.7241 -3.7203 -2.3597 -2.3283 -2.2005 -2.1577 -1.7450 -1.6646 -1.5273 -1.3989 -1.3260 -1.2180 -1.1052 -1.0895 -1.0310 -0.9074 -0.6708 -0.6403 -0.5792 -0.5559 -0.4126 -0.3863 -0.1159 -0.1033 0.2550 0.2747 0.4285 0.4826 1.1546 1.1665 1.9825 2.0036 2.2219 2.2526 2.8787 2.8979 3.3972 3.4290 4.6762 4.6888 5.7174 5.7211 5.9581 5.9723 10.1295 10.1445 11.2533 11.2595 11.6638 11.6769 12.0215 12.0340 12.9552 12.9945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0927-0.8774 ( 3622 PWs) bands (ev): -15.6081 -15.6079 -14.2123 -14.2118 -14.1490 -14.1477 -9.0308 -9.0296 -3.6075 -3.6022 -2.3589 -2.2830 -2.2360 -2.1545 -1.8191 -1.7414 -1.5384 -1.4403 -1.2979 -1.2371 -1.1372 -1.0993 -1.0229 -0.9916 -0.6973 -0.6624 -0.6344 -0.5874 -0.4696 -0.4172 -0.1895 -0.1782 0.2304 0.2352 0.4796 0.4903 1.2821 1.2977 2.0817 2.1003 2.2606 2.2780 3.1513 3.1852 3.5672 3.5930 4.8413 4.8570 5.5555 5.5613 5.8702 5.8777 9.9072 9.9196 11.0164 11.0279 11.5248 11.5290 11.8288 11.8438 13.2421 13.2488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0927-0.6205 ( 3629 PWs) bands (ev): -15.6699 -15.6697 -14.2283 -14.2272 -14.1857 -14.1848 -9.0840 -9.0823 -3.3364 -3.3304 -2.4122 -2.3862 -2.1099 -2.0771 -1.8046 -1.7423 -1.5457 -1.4505 -1.3294 -1.2764 -1.1796 -1.1210 -1.0397 -0.9478 -0.8277 -0.8044 -0.6679 -0.6123 -0.5560 -0.5138 -0.3980 -0.3404 0.1182 0.1418 0.4641 0.4886 1.4183 1.4287 2.4657 2.4752 2.6323 2.6394 3.3869 3.4361 3.5903 3.6330 4.9763 4.9856 5.4570 5.4705 5.8764 5.8805 9.1380 9.1494 10.6582 10.6715 11.1687 11.1802 11.9483 11.9557 12.9841 13.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0927-0.3636 ( 3608 PWs) bands (ev): -15.7357 -15.7355 -14.2584 -14.2576 -14.2027 -14.2013 -9.1286 -9.1274 -3.1301 -3.1245 -2.4747 -2.4647 -1.9564 -1.9233 -1.7218 -1.6753 -1.5914 -1.4719 -1.4316 -1.3555 -1.2772 -1.1425 -1.0457 -0.9829 -0.8801 -0.8104 -0.7119 -0.6600 -0.6137 -0.5366 -0.4582 -0.4317 -0.0370 0.0054 0.4941 0.5221 1.4411 1.4564 2.5514 2.5583 3.2220 3.2418 3.6125 3.6395 3.8942 3.9297 4.8949 4.9009 5.6178 5.6311 5.9544 5.9658 8.0218 8.0274 10.1259 10.1371 10.8358 10.8457 11.6260 11.6311 12.8393 12.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3131-0.2135 ( 3597 PWs) bands (ev): -15.7553 -15.7553 -14.2477 -14.2477 -14.2392 -14.2392 -9.1545 -9.1544 -3.0032 -2.9973 -2.4843 -2.4814 -1.9842 -1.9440 -1.6958 -1.6834 -1.5918 -1.5835 -1.4796 -1.3877 -1.2078 -1.1740 -1.1057 -1.0885 -0.8327 -0.8161 -0.7458 -0.7024 -0.5590 -0.5443 -0.4726 -0.4343 0.0043 0.0149 0.6120 0.6357 1.4391 1.4411 2.6233 2.6238 3.3087 3.3098 3.9004 3.9056 3.9506 3.9508 4.6480 4.6497 5.5136 5.5165 6.2348 6.2354 8.0410 8.0433 9.8323 9.8350 10.3374 10.3385 11.9201 11.9213 12.4442 12.4464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3131 0.0434 ( 3610 PWs) bands (ev): -15.7405 -15.7402 -14.2436 -14.2432 -14.2116 -14.2102 -9.1294 -9.1281 -3.0913 -3.0876 -2.4859 -2.4665 -1.8907 -1.8752 -1.7767 -1.7403 -1.5675 -1.5294 -1.4211 -1.3575 -1.2619 -1.1622 -1.0440 -0.9690 -0.8463 -0.8099 -0.7717 -0.7087 -0.5676 -0.5091 -0.4634 -0.4351 -0.0752 -0.0744 0.4990 0.5218 1.4632 1.4664 2.5477 2.5549 3.3867 3.4148 3.5481 3.5773 3.8219 3.8482 4.8191 4.8238 5.7425 5.7427 5.9642 5.9679 7.8346 7.8421 10.3032 10.3069 10.8036 10.8190 11.9233 11.9260 12.5703 12.5834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3131 0.3003 ( 3629 PWs) bands (ev): -15.6871 -15.6867 -14.2137 -14.2122 -14.1835 -14.1809 -9.0812 -9.0794 -3.3175 -3.3152 -2.3800 -2.3354 -2.1321 -2.1219 -1.6602 -1.6460 -1.4887 -1.4178 -1.3167 -1.2849 -1.1578 -1.1464 -0.9370 -0.8860 -0.8151 -0.7760 -0.6582 -0.6036 -0.5360 -0.4699 -0.4322 -0.3863 -0.1195 -0.1044 0.3538 0.3627 1.4596 1.4631 2.4304 2.4510 2.9929 2.9945 3.0234 3.0788 3.4685 3.4863 4.6308 4.6312 5.8903 5.8928 6.0129 6.0149 8.4705 8.4851 11.1761 11.1778 11.4591 11.4750 12.2462 12.2553 13.0081 13.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3131 0.5572 ( 3636 PWs) bands (ev): -15.6253 -15.6247 -14.1803 -14.1768 -14.1671 -14.1647 -9.0341 -9.0327 -3.5811 -3.5790 -2.3403 -2.3025 -2.2128 -2.1619 -1.6232 -1.5436 -1.4581 -1.3656 -1.3173 -1.2786 -1.1349 -0.9921 -0.8558 -0.8100 -0.7504 -0.7339 -0.5807 -0.5401 -0.4859 -0.4087 -0.1542 -0.1070 -0.0915 -0.0441 0.2132 0.2512 1.3099 1.3198 2.3765 2.4070 2.5150 2.5232 2.8095 2.8614 2.8791 2.9171 4.4762 4.4812 5.8250 5.8275 6.1305 6.1402 9.5763 9.5977 11.6725 11.6780 11.6817 11.6824 12.4990 12.5089 13.2016 13.2722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3131-1.2410 ( 3626 PWs) bands (ev): -15.5926 -15.5921 -14.2027 -14.2001 -14.1314 -14.1280 -9.0115 -9.0115 -3.7050 -3.7011 -2.4233 -2.3985 -2.1115 -2.0519 -1.6365 -1.5499 -1.4736 -1.3747 -1.2926 -1.2889 -1.1232 -1.0121 -0.8671 -0.7923 -0.6849 -0.6703 -0.5588 -0.5513 -0.4576 -0.3748 -0.0801 -0.0273 0.0510 0.0533 0.2752 0.4133 1.0458 1.0493 2.0590 2.0717 2.5962 2.6164 2.6577 2.6922 3.0493 3.1094 4.5062 4.5145 5.6848 5.6880 5.9780 5.9974 10.5298 10.5504 11.1999 11.2051 11.5210 11.5375 12.3076 12.3133 13.3148 13.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3131-0.9842 ( 3610 PWs) bands (ev): -15.6095 -15.6092 -14.2384 -14.2372 -14.1263 -14.1231 -9.0328 -9.0315 -3.5996 -3.5924 -2.4170 -2.4117 -2.1004 -2.0614 -1.6739 -1.6288 -1.4852 -1.4257 -1.2863 -1.2717 -1.1057 -1.0906 -0.9400 -0.9158 -0.6907 -0.6364 -0.6329 -0.5986 -0.4249 -0.4078 -0.1023 -0.1019 -0.0321 -0.0240 0.4855 0.5350 1.0493 1.0547 1.8924 1.9096 2.6892 2.7050 2.9295 2.9776 3.6041 3.6179 4.7437 4.7452 5.5344 5.5392 5.6537 5.6675 10.3457 10.3574 10.6772 10.6843 11.5171 11.5186 12.0653 12.0798 13.5521 13.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3131-0.7273 ( 3606 PWs) bands (ev): -15.6645 -15.6645 -14.2666 -14.2665 -14.1556 -14.1535 -9.0880 -9.0862 -3.3337 -3.3228 -2.3295 -2.3199 -2.1900 -2.1889 -1.6963 -1.6926 -1.4869 -1.4539 -1.3084 -1.3028 -1.1156 -1.0997 -1.0324 -1.0070 -0.8137 -0.7542 -0.6950 -0.6080 -0.5714 -0.5088 -0.3266 -0.2917 0.0488 0.0578 0.5554 0.5608 1.2365 1.2381 2.1723 2.1844 2.8742 2.8925 3.3895 3.4468 3.6893 3.7287 4.9465 4.9531 5.5090 5.5148 5.5333 5.5457 9.6688 9.6787 10.3727 10.3842 10.8743 10.8784 12.0527 12.0668 13.4848 13.5332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3131-0.4704 ( 3601 PWs) bands (ev): -15.7244 -15.7244 -14.2710 -14.2704 -14.2026 -14.2018 -9.1397 -9.1385 -3.0882 -3.0779 -2.3742 -2.3735 -2.1625 -2.1243 -1.6920 -1.6875 -1.5392 -1.4565 -1.4272 -1.3408 -1.2483 -1.1591 -1.0721 -0.9683 -0.8676 -0.8413 -0.7209 -0.6866 -0.5674 -0.5635 -0.4683 -0.4320 0.0871 0.0958 0.6142 0.6328 1.3677 1.3693 2.7471 2.7578 2.8325 2.8350 3.7160 3.7553 3.8101 3.8326 4.7607 4.7640 5.4943 5.5009 5.9707 5.9834 8.8773 8.8805 10.0574 10.0602 10.2336 10.2433 12.2413 12.2504 12.5818 12.5910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335-0.3202 ( 3596 PWs) bands (ev): -15.7459 -15.7458 -14.3069 -14.3067 -14.1924 -14.1921 -9.1619 -9.1619 -3.0356 -3.0295 -2.3229 -2.3161 -2.1531 -2.1031 -1.6775 -1.6321 -1.5926 -1.5553 -1.4254 -1.3719 -1.2112 -1.1502 -1.1125 -1.0174 -0.8674 -0.8039 -0.7222 -0.6869 -0.5735 -0.5400 -0.4335 -0.3947 0.0294 0.0463 0.6509 0.6652 1.3140 1.3290 2.6445 2.6497 3.0549 3.0612 3.7236 3.7262 4.0882 4.0906 4.6794 4.6817 5.3586 5.3620 6.2904 6.2910 8.7399 8.7452 9.4660 9.4682 10.2110 10.2275 11.8756 11.8846 12.7452 12.7689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5335-0.0634 ( 3605 PWs) bands (ev): -15.7264 -15.7262 -14.2653 -14.2645 -14.2055 -14.2049 -9.1398 -9.1386 -3.0668 -3.0649 -2.4188 -2.3931 -2.0824 -2.0183 -1.7817 -1.7406 -1.5780 -1.5416 -1.4106 -1.3828 -1.2442 -1.1691 -1.0618 -0.9923 -0.8635 -0.8048 -0.7253 -0.6796 -0.5685 -0.5520 -0.4169 -0.3935 0.0545 0.0698 0.5819 0.6047 1.4099 1.4181 2.6936 2.7017 2.9828 3.0043 3.7056 3.7129 3.7639 3.7746 4.7513 4.7577 5.5657 5.5742 5.9845 5.9954 8.7880 8.7955 9.8533 9.8670 10.6520 10.6684 11.9703 11.9846 12.5127 12.5329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335 0.1935 ( 3616 PWs) bands (ev): -15.6741 -15.6738 -14.2251 -14.2237 -14.1842 -14.1831 -9.0869 -9.0852 -3.2967 -3.2955 -2.4152 -2.3796 -2.0748 -2.0229 -1.8729 -1.8062 -1.5261 -1.4839 -1.3155 -1.2676 -1.2074 -1.1475 -0.9892 -0.8903 -0.8228 -0.7892 -0.6918 -0.5979 -0.5444 -0.5089 -0.4094 -0.3602 0.0660 0.0892 0.4356 0.4700 1.4569 1.4661 2.3708 2.3824 2.8394 2.8548 3.2602 3.3131 3.6084 3.6300 4.6799 4.6902 5.6562 5.6621 5.9658 5.9675 9.0675 9.0825 10.8339 10.8512 11.2855 11.3022 12.0662 12.0970 12.6886 12.7179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335 0.4504 ( 3626 PWs) bands (ev): -15.6182 -15.6178 -14.1993 -14.1977 -14.1523 -14.1515 -9.0345 -9.0332 -3.5734 -3.5719 -2.3751 -2.3399 -2.1994 -2.1416 -1.7124 -1.6568 -1.4887 -1.4243 -1.3204 -1.2506 -1.1484 -1.0286 -0.9248 -0.8701 -0.7364 -0.7107 -0.6197 -0.5307 -0.4937 -0.3882 -0.2540 -0.1874 0.0856 0.1082 0.3391 0.3651 1.3304 1.3406 2.1235 2.1533 2.5362 2.5516 2.9595 2.9923 3.2340 3.2691 4.4515 4.4596 5.8010 5.8026 6.0745 6.0826 9.7978 9.8191 11.3749 11.3877 11.6491 11.6514 12.2148 12.2403 12.9405 12.9527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335-1.3478 ( 3624 PWs) bands (ev): -15.5923 -15.5920 -14.2079 -14.2057 -14.1256 -14.1228 -9.0113 -9.0112 -3.6981 -3.6976 -2.4646 -2.4304 -2.0698 -2.0175 -1.6099 -1.5820 -1.4827 -1.3789 -1.3371 -1.2880 -1.1320 -0.9520 -0.8702 -0.8286 -0.6907 -0.6611 -0.5835 -0.5512 -0.4387 -0.3644 -0.0986 -0.0211 0.0070 0.0541 0.2995 0.3887 1.0677 1.0779 2.1399 2.1546 2.5054 2.5163 2.6641 2.6945 3.1580 3.2055 4.4126 4.4205 5.7046 5.7070 6.0141 6.0284 10.5562 10.5655 11.1512 11.1556 11.4361 11.4479 12.6631 12.6748 13.0177 13.0361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335-1.0909 ( 3613 PWs) bands (ev): -15.6132 -15.6129 -14.2504 -14.2486 -14.1127 -14.1089 -9.0319 -9.0305 -3.6023 -3.5991 -2.5144 -2.4898 -1.9295 -1.8656 -1.6363 -1.5411 -1.4890 -1.3878 -1.3447 -1.2900 -1.1341 -1.0091 -0.8856 -0.8072 -0.7024 -0.6497 -0.6184 -0.5770 -0.4259 -0.3911 -0.2681 -0.1696 -0.0532 -0.0377 0.3652 0.4543 1.0015 1.0146 1.8711 1.8819 2.7602 2.8042 3.0165 3.0309 3.4217 3.4629 4.5932 4.5991 5.5620 5.5642 5.7086 5.7271 10.0939 10.1100 10.7278 10.7362 11.7096 11.7125 12.3849 12.3903 13.5449 13.5725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335-0.8340 ( 3614 PWs) bands (ev): -15.6677 -15.6674 -14.2977 -14.2969 -14.1250 -14.1218 -9.0852 -9.0832 -3.3764 -3.3690 -2.4443 -2.4304 -1.9196 -1.8728 -1.6736 -1.5881 -1.4666 -1.4175 -1.3381 -1.2754 -1.1673 -1.1015 -0.9934 -0.9105 -0.7881 -0.7258 -0.6699 -0.6080 -0.5820 -0.4951 -0.3163 -0.2495 -0.1247 -0.0812 0.4885 0.5108 1.1108 1.1251 1.8549 1.8821 3.1759 3.2180 3.3091 3.3322 3.7940 3.8084 4.8971 4.9114 5.3799 5.3899 5.5829 5.5884 9.3017 9.3164 10.2321 10.2472 11.3457 11.3533 12.1220 12.1331 13.7369 13.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335-0.5771 ( 3605 PWs) bands (ev): -15.7222 -15.7220 -14.3212 -14.3210 -14.1579 -14.1562 -9.1398 -9.1385 -3.1663 -3.1573 -2.3176 -2.2870 -2.0654 -2.0353 -1.6726 -1.6343 -1.4987 -1.4591 -1.4181 -1.3102 -1.1970 -1.1409 -1.0828 -0.9355 -0.8722 -0.7982 -0.7279 -0.6762 -0.5883 -0.5496 -0.4148 -0.3647 -0.0256 -0.0050 0.5937 0.6144 1.2169 1.2468 2.2005 2.2114 3.2994 3.3081 3.5739 3.6072 3.9540 3.9828 4.8749 4.8781 5.2983 5.3082 6.0037 6.0144 8.7690 8.7801 9.8219 9.8365 10.5166 10.5249 11.9413 11.9521 13.2507 13.2908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3482 0.1067 ( 3608 PWs) bands (ev): -15.7530 -15.7526 -14.3378 -14.3374 -14.1561 -14.1549 -9.1515 -9.1514 -3.1671 -3.1583 -2.3300 -2.3009 -1.8999 -1.8713 -1.6378 -1.6195 -1.5510 -1.5242 -1.4417 -1.3284 -1.2006 -1.1768 -1.0571 -0.9896 -0.9207 -0.8074 -0.7349 -0.6644 -0.5772 -0.5109 -0.4519 -0.3884 -0.1055 -0.0187 0.4673 0.4909 1.3196 1.3619 2.1826 2.1883 3.6058 3.6188 3.6437 3.6462 4.1765 4.1833 4.9240 4.9291 5.3189 5.3220 6.2880 6.2906 7.7977 7.8090 9.6415 9.6576 10.5313 10.5531 11.4984 11.5405 13.2243 13.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3482 0.3636 ( 3608 PWs) bands (ev): -15.7264 -15.7261 -14.3019 -14.3015 -14.1709 -14.1694 -9.1352 -9.1340 -3.1490 -3.1433 -2.3914 -2.3729 -2.0281 -1.9804 -1.7124 -1.6400 -1.5732 -1.5161 -1.4214 -1.3448 -1.2240 -1.1786 -1.0474 -0.9746 -0.8768 -0.7945 -0.7341 -0.6585 -0.5854 -0.5267 -0.3726 -0.3628 -0.0221 0.0287 0.5095 0.5343 1.3321 1.3616 2.4222 2.4303 3.2030 3.2128 3.6152 3.6448 3.9035 3.9397 4.8798 4.8871 5.4643 5.4768 5.9963 6.0068 8.5107 8.5220 9.8667 9.8804 10.7039 10.7248 11.7136 11.7390 12.9648 12.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3482 0.6205 ( 3618 PWs) bands (ev): -15.6675 -15.6672 -14.2492 -14.2483 -14.1677 -14.1664 -9.0854 -9.0837 -3.3288 -3.3256 -2.4071 -2.3604 -2.0816 -2.0094 -1.9171 -1.8147 -1.5602 -1.4822 -1.3222 -1.2494 -1.2147 -1.1282 -1.0284 -0.9188 -0.8196 -0.7839 -0.7035 -0.5965 -0.5676 -0.4966 -0.3548 -0.3044 0.1194 0.1453 0.4675 0.4946 1.3619 1.3728 2.4301 2.4453 2.7001 2.7117 3.3998 3.4510 3.6381 3.6934 4.9804 4.9889 5.3060 5.3250 5.9532 5.9551 9.3644 9.3775 10.3769 10.3890 11.1992 11.2159 11.9232 11.9363 12.8671 12.8852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3482 0.8774 ( 3624 PWs) bands (ev): -15.6096 -15.6092 -14.2123 -14.2112 -14.1466 -14.1461 -9.0311 -9.0299 -3.5993 -3.5958 -2.3793 -2.3055 -2.1541 -2.0460 -1.9654 -1.8574 -1.5398 -1.4121 -1.3407 -1.2233 -1.1477 -1.0806 -1.0125 -0.9241 -0.7209 -0.6944 -0.6218 -0.5662 -0.4868 -0.3793 -0.2801 -0.2181 0.2906 0.3195 0.4071 0.4555 1.3350 1.3469 2.0569 2.0778 2.3457 2.3610 3.1971 3.2346 3.4845 3.5286 4.7053 4.7250 5.5862 5.5919 6.0419 6.0499 9.8706 9.8883 11.0692 11.0853 11.4796 11.4933 11.8127 11.8259 13.0667 13.0813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3482-0.9208 ( 3631 PWs) bands (ev): -15.5870 -15.5866 -14.2053 -14.2042 -14.1297 -14.1287 -9.0074 -9.0073 -3.7191 -3.7163 -2.3974 -2.3595 -2.1588 -2.0829 -1.8296 -1.7044 -1.5294 -1.4013 -1.3542 -1.2119 -1.1251 -1.0451 -0.9811 -0.9188 -0.6815 -0.6533 -0.5755 -0.5475 -0.4027 -0.3654 -0.2022 -0.1386 0.2872 0.3151 0.4223 0.4442 1.1786 1.1916 1.9838 2.0088 2.2978 2.3294 2.8638 2.8795 3.4559 3.4842 4.5697 4.5845 5.7320 5.7362 6.0192 6.0312 10.1275 10.1414 11.1858 11.1888 11.6404 11.6538 12.1482 12.1769 12.7546 12.7792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3482-0.6639 ( 3629 PWs) bands (ev): -15.6143 -15.6140 -14.2368 -14.2355 -14.1221 -14.1193 -9.0293 -9.0278 -3.6111 -3.6087 -2.4872 -2.4500 -2.0092 -1.9550 -1.6847 -1.5899 -1.5339 -1.4291 -1.3383 -1.2562 -1.1072 -1.0087 -0.9470 -0.8973 -0.7202 -0.6719 -0.6195 -0.5509 -0.4494 -0.3753 -0.2143 -0.1694 0.0259 0.0939 0.3004 0.3611 1.1376 1.1591 2.0816 2.0999 2.6315 2.6583 2.8408 2.9122 3.4687 3.4946 4.6675 4.6805 5.5923 5.5973 5.9097 5.9190 9.6927 9.7122 10.9874 10.9990 11.7907 11.7918 12.3868 12.4068 12.9428 12.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3482-0.4070 ( 3618 PWs) bands (ev): -15.6750 -15.6746 -14.2911 -14.2900 -14.1235 -14.1202 -9.0794 -9.0774 -3.3963 -3.3918 -2.4804 -2.4440 -1.8443 -1.7832 -1.6347 -1.5818 -1.5313 -1.4237 -1.3198 -1.2842 -1.1952 -1.0766 -0.9860 -0.9060 -0.7741 -0.7605 -0.6451 -0.6213 -0.5586 -0.4901 -0.3639 -0.3293 -0.0717 -0.0143 0.2875 0.3214 1.2284 1.2348 1.9831 2.0050 3.0328 3.0884 3.3493 3.3689 3.6767 3.6903 4.9748 4.9843 5.5030 5.5138 5.6823 5.6867 8.7901 8.8064 10.4689 10.4872 11.4191 11.4269 12.1806 12.2067 13.6258 13.6574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3482-0.1501 ( 3616 PWs) bands (ev): -15.7322 -15.7318 -14.3334 -14.3327 -14.1364 -14.1341 -9.1288 -9.1274 -3.2522 -3.2443 -2.3632 -2.3269 -1.7885 -1.7568 -1.6680 -1.5920 -1.5025 -1.4746 -1.3764 -1.3090 -1.2233 -1.1744 -1.0384 -0.9364 -0.8616 -0.8243 -0.7550 -0.6674 -0.6261 -0.5349 -0.4249 -0.3748 -0.1166 -0.0143 0.3677 0.3957 1.3014 1.3296 2.0004 2.0193 3.3724 3.4014 3.7629 3.7850 3.9700 4.0007 5.0786 5.0850 5.3578 5.3663 5.9548 5.9580 7.9511 7.9645 9.8778 9.8960 10.8800 10.8988 11.7176 11.7612 13.5394 13.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1278-0.0000 ( 3613 PWs) bands (ev): -15.7669 -15.7664 -14.3248 -14.3240 -14.1538 -14.1521 -9.1376 -9.1374 -3.1992 -3.1892 -2.3862 -2.3482 -1.7738 -1.7231 -1.6399 -1.6152 -1.5751 -1.5334 -1.3931 -1.2838 -1.2454 -1.1351 -1.0588 -1.0174 -0.9550 -0.9124 -0.7338 -0.6943 -0.6167 -0.5118 -0.4326 -0.4031 -0.2101 0.0080 0.3145 0.3427 1.3663 1.3939 2.2617 2.2689 3.6704 3.6746 3.8680 3.8778 4.1881 4.1967 5.1550 5.1580 5.4370 5.4427 6.2277 6.2317 6.9667 6.9778 9.7127 9.7253 10.6738 10.7172 11.2035 11.2736 13.5063 13.5074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1278 0.2569 ( 3610 PWs) bands (ev): -15.7406 -15.7401 -14.3042 -14.3033 -14.1544 -14.1522 -9.1219 -9.1205 -3.2235 -3.2153 -2.4230 -2.3860 -1.8411 -1.7995 -1.6536 -1.6371 -1.5571 -1.4804 -1.3851 -1.2964 -1.2265 -1.1673 -1.0611 -0.9673 -0.8695 -0.8354 -0.7357 -0.6676 -0.5994 -0.4902 -0.4519 -0.4163 -0.1385 -0.0062 0.3151 0.3516 1.3728 1.3952 2.2910 2.3027 3.3956 3.4201 3.6555 3.6748 3.9581 3.9845 5.1443 5.1490 5.5289 5.5361 5.9307 5.9377 7.6019 7.6132 10.0888 10.1025 10.8662 10.9010 11.4832 11.5399 13.4330 13.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1278 0.5138 ( 3631 PWs) bands (ev): -15.6764 -15.6760 -14.2556 -14.2548 -14.1535 -14.1512 -9.0788 -9.0769 -3.3712 -3.3672 -2.4511 -2.4206 -1.9854 -1.9789 -1.7301 -1.6527 -1.5574 -1.4521 -1.3240 -1.2326 -1.1762 -1.1215 -1.0091 -0.9445 -0.8142 -0.7708 -0.6676 -0.6028 -0.5434 -0.4965 -0.3723 -0.3383 0.0199 0.0830 0.3055 0.3569 1.3548 1.3672 2.3347 2.3457 2.9179 2.9248 3.1361 3.1903 3.6887 3.7037 4.9850 4.9949 5.5004 5.5055 5.9380 5.9423 8.6811 8.6958 10.8477 10.8696 11.2678 11.2803 11.9035 11.9325 13.1586 13.1930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1278 0.7707 ( 3627 PWs) bands (ev): -15.6112 -15.6108 -14.2123 -14.2116 -14.1455 -14.1445 -9.0286 -9.0273 -3.6170 -3.6147 -2.4071 -2.3629 -2.1044 -2.0540 -1.8809 -1.7692 -1.5458 -1.4028 -1.3472 -1.2169 -1.1110 -1.0774 -1.0511 -0.9240 -0.7273 -0.6882 -0.6169 -0.5513 -0.4944 -0.3917 -0.2413 -0.2160 0.2544 0.3147 0.3645 0.4117 1.3063 1.3267 2.1285 2.1538 2.2944 2.3141 3.1236 3.1662 3.4635 3.5018 4.7886 4.8084 5.6015 5.6065 6.0358 6.0439 9.5520 9.5701 11.3147 11.3275 11.6477 11.6660 11.7980 11.8189 12.8488 12.8630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1278-1.0275 ( 3628 PWs) bands (ev): -15.5839 -15.5835 -14.1988 -14.1979 -14.1375 -14.1373 -9.0052 -9.0052 -3.7344 -3.7323 -2.3829 -2.3031 -2.1490 -2.0420 -1.9686 -1.8536 -1.5528 -1.3919 -1.3542 -1.2039 -1.1315 -1.0842 -1.0407 -0.9593 -0.6643 -0.6395 -0.5838 -0.5490 -0.4220 -0.3693 -0.2240 -0.1725 0.4369 0.4442 0.4854 0.5071 1.2858 1.2907 1.9055 1.9320 2.0623 2.1030 3.0494 3.0644 3.5392 3.5653 4.7104 4.7353 5.7708 5.7749 5.9850 6.0015 9.8517 9.8671 11.2444 11.2508 11.6994 11.7068 12.0183 12.0364 12.5553 12.5689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1278-0.7707 ( 3627 PWs) bands (ev): -15.6112 -15.6108 -14.2123 -14.2116 -14.1455 -14.1445 -9.0286 -9.0273 -3.6170 -3.6147 -2.4071 -2.3629 -2.1044 -2.0540 -1.8809 -1.7692 -1.5458 -1.4028 -1.3472 -1.2169 -1.1110 -1.0774 -1.0511 -0.9240 -0.7273 -0.6882 -0.6170 -0.5513 -0.4945 -0.3917 -0.2413 -0.2160 0.2544 0.3147 0.3645 0.4117 1.3063 1.3267 2.1285 2.1538 2.2944 2.3141 3.1236 3.1662 3.4635 3.5018 4.7886 4.8084 5.6015 5.6065 6.0358 6.0439 9.5520 9.5701 11.3147 11.3275 11.6477 11.6660 11.7980 11.8189 12.8488 12.8630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1278-0.5138 ( 3631 PWs) bands (ev): -15.6764 -15.6760 -14.2556 -14.2548 -14.1535 -14.1512 -9.0788 -9.0769 -3.3712 -3.3672 -2.4511 -2.4206 -1.9854 -1.9789 -1.7301 -1.6527 -1.5574 -1.4521 -1.3240 -1.2326 -1.1762 -1.1215 -1.0091 -0.9445 -0.8142 -0.7708 -0.6676 -0.6028 -0.5434 -0.4965 -0.3723 -0.3383 0.0199 0.0830 0.3055 0.3569 1.3548 1.3672 2.3347 2.3457 2.9179 2.9248 3.1361 3.1903 3.6887 3.7037 4.9850 4.9949 5.5004 5.5055 5.9380 5.9423 8.6811 8.6958 10.8477 10.8696 11.2678 11.2803 11.9035 11.9325 13.1586 13.1930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1278-0.2569 ( 3610 PWs) bands (ev): -15.7406 -15.7401 -14.3042 -14.3033 -14.1544 -14.1522 -9.1219 -9.1205 -3.2235 -3.2153 -2.4230 -2.3860 -1.8411 -1.7995 -1.6536 -1.6371 -1.5571 -1.4804 -1.3851 -1.2964 -1.2265 -1.1673 -1.0611 -0.9673 -0.8695 -0.8354 -0.7357 -0.6676 -0.5994 -0.4902 -0.4519 -0.4163 -0.1385 -0.0062 0.3151 0.3516 1.3728 1.3952 2.2910 2.3027 3.3956 3.4201 3.6555 3.6748 3.9581 3.9845 5.1443 5.1490 5.5289 5.5361 5.9307 5.9377 7.6019 7.6132 10.0888 10.1025 10.8662 10.9010 11.4832 11.5399 13.4330 13.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1853-0.2135 ( 3595 PWs) bands (ev): -15.7518 -15.7516 -14.2828 -14.2824 -14.2093 -14.2086 -9.1574 -9.1573 -3.0199 -3.0137 -2.4300 -2.4134 -2.0192 -1.9931 -1.7042 -1.6865 -1.6074 -1.5649 -1.4906 -1.4094 -1.2231 -1.1902 -1.0633 -1.0278 -0.8482 -0.7972 -0.7153 -0.6656 -0.5646 -0.5296 -0.4108 -0.3964 -0.0407 -0.0149 0.5967 0.6084 1.4128 1.4348 2.5972 2.5999 3.2676 3.2734 3.7994 3.8032 4.0295 4.0347 4.6089 4.6106 5.4843 5.4855 6.2565 6.2576 8.2963 8.3042 9.4695 9.4814 10.7726 10.7759 11.6082 11.6136 12.4649 12.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1853 0.0434 ( 3612 PWs) bands (ev): -15.7336 -15.7333 -14.2845 -14.2838 -14.1801 -14.1783 -9.1334 -9.1321 -3.1270 -3.1188 -2.4278 -2.3898 -1.9432 -1.8727 -1.8000 -1.6707 -1.5897 -1.5188 -1.4370 -1.3484 -1.2303 -1.1688 -1.0495 -0.9348 -0.8595 -0.8064 -0.7419 -0.6745 -0.5798 -0.5378 -0.4169 -0.3765 -0.0776 -0.0065 0.4725 0.4912 1.4038 1.4328 2.3956 2.4049 3.3146 3.3250 3.6130 3.6298 3.8937 3.9259 4.8099 4.8165 5.5297 5.5438 6.0158 6.0250 8.1504 8.1604 10.0578 10.0713 10.9303 10.9478 11.7903 11.8113 12.6755 12.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1853 0.3003 ( 3615 PWs) bands (ev): -15.6798 -15.6794 -14.2579 -14.2567 -14.1490 -14.1461 -9.0827 -9.0808 -3.3404 -3.3359 -2.4392 -2.4011 -2.0050 -1.9429 -1.7049 -1.6127 -1.5238 -1.4372 -1.3153 -1.2447 -1.1970 -1.1063 -1.0002 -0.8940 -0.8096 -0.7465 -0.6733 -0.6035 -0.5437 -0.5147 -0.3848 -0.3238 -0.0654 0.0083 0.3000 0.3338 1.3594 1.3649 2.2113 2.2344 2.9779 3.0221 3.1799 3.2048 3.6155 3.6259 4.7208 4.7285 5.6989 5.7015 5.8655 5.8742 8.7307 8.7460 10.8622 10.8790 11.4186 11.4311 12.1413 12.1589 13.1609 13.1929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1853 0.5572 ( 3632 PWs) bands (ev): -15.6207 -15.6203 -14.2189 -14.2177 -14.1333 -14.1310 -9.0333 -9.0319 -3.5868 -3.5853 -2.4689 -2.4506 -1.9874 -1.9602 -1.6141 -1.5975 -1.4882 -1.4194 -1.3163 -1.2791 -1.0806 -1.0130 -0.9194 -0.8568 -0.7198 -0.6823 -0.6231 -0.5388 -0.4533 -0.3828 -0.1968 -0.1205 0.0007 0.0532 0.1732 0.2051 1.2235 1.2384 2.1580 2.1818 2.5610 2.5981 2.8515 2.8846 3.1869 3.2155 4.5162 4.5266 5.6987 5.7009 6.0087 6.0163 9.7167 9.7368 11.3315 11.3420 11.7092 11.7126 12.4543 12.4679 13.2005 13.2294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1853-1.2410 ( 3631 PWs) bands (ev): -15.5924 -15.5922 -14.2040 -14.2034 -14.1278 -14.1270 -9.0115 -9.0114 -3.7008 -3.6983 -2.4629 -2.4602 -2.0118 -1.9698 -1.6604 -1.5813 -1.4895 -1.3977 -1.3516 -1.2655 -1.0603 -1.0195 -0.9302 -0.8265 -0.6795 -0.6408 -0.5978 -0.5612 -0.3920 -0.3769 -0.0599 0.0055 0.0625 0.1115 0.2228 0.3024 1.0988 1.1063 2.0753 2.0932 2.5036 2.5209 2.6267 2.6503 3.2142 3.2372 4.4507 4.4582 5.6476 5.6498 6.0399 6.0473 10.5380 10.5493 11.1408 11.1448 11.5657 11.5712 12.3958 12.4124 13.1058 13.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1853-0.9842 ( 3621 PWs) bands (ev): -15.6128 -15.6125 -14.2261 -14.2252 -14.1334 -14.1310 -9.0335 -9.0322 -3.5894 -3.5842 -2.4310 -2.4103 -2.0942 -2.0214 -1.7494 -1.6172 -1.5199 -1.4102 -1.3341 -1.2139 -1.1108 -1.0802 -0.9854 -0.8798 -0.7176 -0.6691 -0.6214 -0.5760 -0.4469 -0.3919 -0.2253 -0.1803 0.1131 0.1502 0.3500 0.3995 1.1811 1.1908 1.9840 2.0094 2.6421 2.6553 2.8785 2.9352 3.5054 3.5293 4.5850 4.5997 5.6069 5.6112 5.8854 5.8986 10.0278 10.0463 11.1167 11.1307 11.4952 11.5001 12.0113 12.0269 13.3633 13.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1853-0.7273 ( 3619 PWs) bands (ev): -15.6683 -15.6680 -14.2544 -14.2539 -14.1629 -14.1610 -9.0876 -9.0858 -3.3214 -3.3139 -2.3923 -2.3394 -2.1410 -2.0616 -1.8211 -1.6983 -1.5511 -1.4543 -1.3297 -1.2587 -1.1857 -1.1077 -1.0467 -0.9197 -0.8218 -0.7611 -0.7013 -0.5971 -0.5786 -0.5038 -0.3682 -0.2810 0.0866 0.1055 0.4681 0.4825 1.3184 1.3364 2.2485 2.2609 2.8671 2.8819 3.3142 3.3692 3.6991 3.7369 4.8162 4.8287 5.3979 5.4102 5.8781 5.8840 9.3964 9.4116 10.4761 10.4944 11.1687 11.1769 12.0377 12.0524 12.9913 13.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1853-0.4704 ( 3610 PWs) bands (ev): -15.7252 -15.7250 -14.2702 -14.2695 -14.2025 -14.2016 -9.1397 -9.1386 -3.0816 -3.0755 -2.4054 -2.3768 -2.0826 -2.0672 -1.7707 -1.7059 -1.5895 -1.5161 -1.4266 -1.3745 -1.2321 -1.1777 -1.0690 -0.9366 -0.8579 -0.8123 -0.7164 -0.6603 -0.5967 -0.5407 -0.4159 -0.3651 0.0277 0.0546 0.5843 0.5965 1.3946 1.4050 2.6520 2.6644 2.9674 2.9806 3.7173 3.7559 3.7977 3.8407 4.6964 4.7038 5.4985 5.5163 6.0260 6.0382 8.9387 8.9426 9.5675 9.5750 10.8892 10.9008 12.0760 12.0942 12.2696 12.2785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4058-0.3202 ( 3596 PWs) bands (ev): -15.7459 -15.7458 -14.3069 -14.3067 -14.1924 -14.1921 -9.1619 -9.1619 -3.0356 -3.0295 -2.3229 -2.3161 -2.1531 -2.1031 -1.6775 -1.6321 -1.5926 -1.5553 -1.4254 -1.3719 -1.2112 -1.1502 -1.1125 -1.0174 -0.8674 -0.8039 -0.7222 -0.6869 -0.5735 -0.5400 -0.4335 -0.3947 0.0294 0.0463 0.6509 0.6652 1.3140 1.3290 2.6445 2.6497 3.0549 3.0612 3.7236 3.7262 4.0882 4.0906 4.6794 4.6817 5.3586 5.3620 6.2904 6.2910 8.7399 8.7452 9.4660 9.4682 10.2110 10.2275 11.8756 11.8846 12.7452 12.7689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4058-0.0634 ( 3605 PWs) bands (ev): -15.7264 -15.7262 -14.2653 -14.2645 -14.2055 -14.2049 -9.1398 -9.1386 -3.0668 -3.0649 -2.4188 -2.3931 -2.0824 -2.0183 -1.7817 -1.7406 -1.5780 -1.5416 -1.4106 -1.3828 -1.2442 -1.1691 -1.0618 -0.9923 -0.8635 -0.8048 -0.7253 -0.6796 -0.5685 -0.5520 -0.4169 -0.3935 0.0545 0.0698 0.5819 0.6047 1.4099 1.4181 2.6936 2.7017 2.9828 3.0043 3.7056 3.7129 3.7639 3.7746 4.7513 4.7577 5.5657 5.5742 5.9845 5.9954 8.7880 8.7955 9.8533 9.8670 10.6520 10.6684 11.9703 11.9846 12.5127 12.5329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4058 0.1935 ( 3616 PWs) bands (ev): -15.6741 -15.6738 -14.2251 -14.2237 -14.1842 -14.1831 -9.0869 -9.0852 -3.2967 -3.2955 -2.4152 -2.3796 -2.0748 -2.0229 -1.8729 -1.8062 -1.5261 -1.4839 -1.3155 -1.2676 -1.2074 -1.1475 -0.9892 -0.8903 -0.8228 -0.7892 -0.6918 -0.5979 -0.5444 -0.5089 -0.4094 -0.3602 0.0660 0.0892 0.4356 0.4700 1.4569 1.4661 2.3708 2.3824 2.8394 2.8548 3.2602 3.3131 3.6084 3.6300 4.6799 4.6902 5.6562 5.6621 5.9658 5.9675 9.0675 9.0825 10.8339 10.8512 11.2855 11.3022 12.0662 12.0970 12.6886 12.7179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4058 0.4504 ( 3626 PWs) bands (ev): -15.6182 -15.6178 -14.1993 -14.1977 -14.1523 -14.1515 -9.0345 -9.0332 -3.5734 -3.5719 -2.3751 -2.3399 -2.1994 -2.1416 -1.7124 -1.6568 -1.4887 -1.4243 -1.3204 -1.2506 -1.1484 -1.0286 -0.9248 -0.8701 -0.7364 -0.7107 -0.6197 -0.5307 -0.4937 -0.3882 -0.2540 -0.1874 0.0856 0.1082 0.3391 0.3651 1.3304 1.3406 2.1235 2.1533 2.5362 2.5516 2.9595 2.9923 3.2340 3.2691 4.4515 4.4596 5.8010 5.8026 6.0745 6.0826 9.7978 9.8191 11.3749 11.3877 11.6491 11.6514 12.2148 12.2403 12.9405 12.9527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4058-1.3478 ( 3624 PWs) bands (ev): -15.5923 -15.5920 -14.2079 -14.2057 -14.1256 -14.1228 -9.0113 -9.0112 -3.6981 -3.6976 -2.4646 -2.4304 -2.0698 -2.0175 -1.6099 -1.5820 -1.4827 -1.3789 -1.3371 -1.2880 -1.1320 -0.9520 -0.8702 -0.8286 -0.6907 -0.6611 -0.5835 -0.5512 -0.4387 -0.3644 -0.0986 -0.0211 0.0070 0.0541 0.2995 0.3887 1.0677 1.0779 2.1399 2.1546 2.5054 2.5163 2.6641 2.6945 3.1580 3.2055 4.4126 4.4205 5.7046 5.7070 6.0141 6.0284 10.5562 10.5655 11.1512 11.1556 11.4361 11.4479 12.6631 12.6748 13.0177 13.0361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4058-1.0909 ( 3613 PWs) bands (ev): -15.6132 -15.6129 -14.2504 -14.2486 -14.1127 -14.1089 -9.0319 -9.0305 -3.6023 -3.5991 -2.5144 -2.4898 -1.9295 -1.8656 -1.6363 -1.5411 -1.4890 -1.3878 -1.3447 -1.2900 -1.1341 -1.0091 -0.8856 -0.8072 -0.7024 -0.6497 -0.6184 -0.5770 -0.4259 -0.3911 -0.2681 -0.1696 -0.0532 -0.0377 0.3652 0.4543 1.0015 1.0146 1.8711 1.8819 2.7602 2.8042 3.0165 3.0309 3.4217 3.4629 4.5932 4.5991 5.5620 5.5642 5.7086 5.7271 10.0939 10.1100 10.7278 10.7362 11.7096 11.7125 12.3849 12.3903 13.5448 13.5725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4058-0.8340 ( 3614 PWs) bands (ev): -15.6677 -15.6674 -14.2977 -14.2969 -14.1250 -14.1218 -9.0852 -9.0832 -3.3764 -3.3690 -2.4443 -2.4304 -1.9196 -1.8728 -1.6736 -1.5881 -1.4666 -1.4175 -1.3381 -1.2754 -1.1673 -1.1015 -0.9934 -0.9105 -0.7881 -0.7258 -0.6699 -0.6080 -0.5820 -0.4951 -0.3163 -0.2495 -0.1247 -0.0812 0.4885 0.5108 1.1108 1.1251 1.8549 1.8821 3.1759 3.2180 3.3091 3.3322 3.7940 3.8084 4.8971 4.9114 5.3799 5.3899 5.5829 5.5884 9.3017 9.3164 10.2321 10.2472 11.3457 11.3533 12.1220 12.1331 13.7369 13.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4058-0.5771 ( 3605 PWs) bands (ev): -15.7222 -15.7220 -14.3212 -14.3210 -14.1579 -14.1562 -9.1398 -9.1385 -3.1663 -3.1573 -2.3176 -2.2870 -2.0654 -2.0353 -1.6726 -1.6343 -1.4987 -1.4591 -1.4181 -1.3102 -1.1970 -1.1409 -1.0828 -0.9355 -0.8722 -0.7982 -0.7279 -0.6762 -0.5883 -0.5496 -0.4148 -0.3647 -0.0256 -0.0050 0.5937 0.6144 1.2169 1.2468 2.2005 2.2114 3.2994 3.3081 3.5739 3.6072 3.9540 3.9828 4.8749 4.8781 5.2983 5.3082 6.0037 6.0144 8.7690 8.7801 9.8219 9.8365 10.5166 10.5249 11.9413 11.9521 13.2507 13.2908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6262-0.4270 ( 3580 PWs) bands (ev): -15.7431 -15.7431 -14.3623 -14.3623 -14.1431 -14.1431 -9.1588 -9.1588 -3.1914 -3.1886 -2.2360 -2.2102 -1.9716 -1.9598 -1.6038 -1.5956 -1.5249 -1.5006 -1.3441 -1.2842 -1.2157 -1.1259 -1.0592 -0.9550 -0.8927 -0.8573 -0.7081 -0.6790 -0.5849 -0.5841 -0.4013 -0.3720 -0.1088 -0.0970 0.7105 0.7189 1.1082 1.1096 2.0631 2.0718 3.4852 3.4866 3.5744 3.5744 4.2128 4.2150 5.0597 5.0623 5.0893 5.0931 6.3434 6.3442 8.3237 8.3264 9.4271 9.4277 10.3192 10.3219 11.7762 11.7785 13.5922 13.6076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9146 0.9101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6262-0.1701 ( 3604 PWs) bands (ev): -15.7204 -15.7204 -14.3200 -14.3198 -14.1600 -14.1587 -9.1392 -9.1379 -3.1569 -3.1543 -2.2869 -2.2530 -2.1639 -2.1300 -1.6238 -1.6211 -1.5761 -1.4914 -1.3554 -1.3398 -1.2322 -1.1637 -1.0314 -1.0006 -0.8791 -0.8256 -0.7049 -0.6877 -0.5807 -0.5634 -0.3642 -0.3583 0.0139 0.0236 0.6284 0.6477 1.2102 1.2193 2.3704 2.3827 3.1922 3.1955 3.5679 3.6075 3.8903 3.9149 4.9873 4.9910 5.3597 5.3597 5.9714 5.9849 8.9294 8.9305 9.8425 9.8499 10.2264 10.2323 11.9227 11.9341 13.3587 13.3706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6262 0.0868 ( 3620 PWs) bands (ev): -15.6659 -15.6658 -14.2577 -14.2570 -14.1608 -14.1596 -9.0863 -9.0845 -3.3219 -3.3216 -2.3197 -2.3102 -2.2359 -2.1400 -1.8457 -1.7551 -1.5425 -1.5002 -1.3078 -1.2925 -1.1788 -1.1550 -0.9765 -0.9535 -0.8236 -0.7757 -0.7004 -0.5882 -0.5623 -0.4916 -0.3360 -0.3345 0.1022 0.1044 0.4928 0.5283 1.3490 1.3518 2.5046 2.5223 2.6419 2.6498 3.4674 3.5122 3.5761 3.6174 4.9522 4.9638 5.5815 5.5887 5.6959 5.6982 9.5140 9.5267 10.5615 10.5793 10.6806 10.6826 12.0706 12.0955 13.1506 13.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6262 0.3437 ( 3635 PWs) bands (ev): -15.6103 -15.6101 -14.2120 -14.2106 -14.1455 -14.1454 -9.0313 -9.0301 -3.5914 -3.5901 -2.3440 -2.3329 -2.1569 -2.1444 -1.8911 -1.8701 -1.5128 -1.4814 -1.2792 -1.2789 -1.1420 -1.0987 -0.9538 -0.9493 -0.7291 -0.6913 -0.6452 -0.5496 -0.4621 -0.3796 -0.2532 -0.2006 0.2198 0.2275 0.4400 0.4724 1.3734 1.3849 2.0495 2.0599 2.4077 2.4110 3.2255 3.2359 3.4492 3.4903 4.6480 4.6554 5.7636 5.7642 5.9528 5.9590 9.8876 9.9054 11.0813 11.0991 11.3212 11.3422 12.3670 12.3693 12.4597 12.4841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6262-1.4545 ( 3620 PWs) bands (ev): -15.5868 -15.5865 -14.2101 -14.2085 -14.1257 -14.1236 -9.0072 -9.0070 -3.7152 -3.7140 -2.3610 -2.3147 -2.2380 -2.1844 -1.7648 -1.6773 -1.4997 -1.4787 -1.3006 -1.2665 -1.1320 -1.0415 -0.9326 -0.9217 -0.6866 -0.6777 -0.6049 -0.5454 -0.3933 -0.3578 -0.1205 -0.1122 0.1986 0.2147 0.4624 0.4966 1.1421 1.1424 2.1520 2.1624 2.2203 2.2276 2.8910 2.9137 3.4579 3.4905 4.5531 4.5585 5.7846 5.7857 5.9628 5.9763 10.1608 10.1610 11.2625 11.2715 11.4855 11.4913 12.4116 12.4424 12.6225 12.6362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6262-1.1977 ( 3612 PWs) bands (ev): -15.6102 -15.6100 -14.2531 -14.2517 -14.1114 -14.1080 -9.0286 -9.0271 -3.6143 -3.6140 -2.4964 -2.4474 -2.0433 -1.9808 -1.6118 -1.5795 -1.5145 -1.4325 -1.3301 -1.2886 -1.1420 -0.9886 -0.9080 -0.8812 -0.6988 -0.6779 -0.6109 -0.5967 -0.4195 -0.3885 -0.1612 -0.1519 -0.0771 -0.0650 0.4566 0.5376 1.0094 1.0131 1.9780 1.9824 2.7789 2.7848 2.8939 2.9471 3.6070 3.6294 4.6900 4.6940 5.6117 5.6127 5.6630 5.6807 9.9619 9.9768 10.5725 10.5787 11.7790 11.7807 12.5455 12.5481 13.1710 13.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6262-0.9408 ( 3603 PWs) bands (ev): -15.6664 -15.6662 -14.3153 -14.3144 -14.1102 -14.1068 -9.0815 -9.0793 -3.4150 -3.4133 -2.4813 -2.4520 -1.8158 -1.7585 -1.5952 -1.5771 -1.4553 -1.3907 -1.3456 -1.3009 -1.2171 -1.1215 -0.8917 -0.8720 -0.7571 -0.7351 -0.7034 -0.6325 -0.5759 -0.4846 -0.2921 -0.2691 -0.2127 -0.1676 0.5693 0.6030 0.9834 0.9981 1.7403 1.7610 3.1930 3.2460 3.4449 3.4562 3.8211 3.8253 5.0911 5.1063 5.2437 5.2519 5.5126 5.5127 9.2492 9.2612 9.9624 9.9661 11.4086 11.4116 12.3084 12.3100 13.7849 13.8865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6262-0.6839 ( 3611 PWs) bands (ev): -15.7212 -15.7211 -14.3603 -14.3600 -14.1230 -14.1210 -9.1352 -9.1338 -3.2830 -3.2800 -2.3088 -2.3039 -1.7945 -1.7926 -1.6082 -1.5686 -1.4338 -1.4046 -1.3527 -1.2889 -1.2197 -1.1928 -1.0017 -0.9298 -0.8647 -0.7871 -0.7298 -0.6608 -0.6014 -0.5786 -0.3740 -0.3406 -0.2114 -0.1904 0.6935 0.6956 1.0332 1.0478 1.7759 1.7962 3.4422 3.4763 3.7184 3.7281 4.0187 4.0399 5.0411 5.0435 5.2267 5.2273 5.9663 5.9753 8.4673 8.4739 9.5076 9.5102 10.8395 10.8399 11.9300 11.9328 13.8187 13.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2555-0.0000 ( 3595 PWs) bands (ev): -15.7475 -15.7472 -14.3751 -14.3749 -14.1272 -14.1264 -9.1523 -9.1522 -3.2651 -3.2605 -2.2500 -2.2300 -1.7909 -1.7889 -1.5496 -1.5390 -1.4918 -1.4501 -1.3563 -1.2783 -1.2231 -1.1871 -1.0077 -0.9666 -0.9207 -0.8602 -0.7071 -0.6688 -0.6378 -0.5727 -0.4414 -0.3596 -0.2038 -0.1157 0.5473 0.6130 1.1676 1.2109 1.8334 1.8428 3.5403 3.5425 3.7582 3.7664 4.2481 4.2522 4.9732 4.9763 5.3177 5.3198 6.3409 6.3427 7.7843 7.7946 9.3776 9.3925 10.5746 10.5844 11.6581 11.6901 13.7174 13.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9280 0.9184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2555 0.2569 ( 3598 PWs) bands (ev): -15.7240 -15.7237 -14.3507 -14.3504 -14.1286 -14.1266 -9.1324 -9.1310 -3.2708 -3.2667 -2.3442 -2.3090 -1.8412 -1.8290 -1.5984 -1.5710 -1.4882 -1.4161 -1.3647 -1.2754 -1.2393 -1.1999 -1.0032 -0.9553 -0.8566 -0.8438 -0.7307 -0.6606 -0.6064 -0.5557 -0.3825 -0.3358 -0.1558 -0.0911 0.5320 0.5801 1.1555 1.1888 1.9175 1.9252 3.4229 3.4559 3.6852 3.6985 3.9835 4.0087 5.0982 5.1018 5.3193 5.3238 5.9435 5.9520 8.2900 8.3013 9.6598 9.6756 10.7405 10.7486 11.8898 11.9149 13.6732 13.7504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2555 0.5138 ( 3613 PWs) bands (ev): -15.6664 -15.6662 -14.2916 -14.2912 -14.1301 -14.1274 -9.0816 -9.0797 -3.3812 -3.3787 -2.4421 -2.3943 -2.0348 -1.9980 -1.6584 -1.5830 -1.5214 -1.5070 -1.3299 -1.2732 -1.1829 -1.0986 -0.9851 -0.9379 -0.7957 -0.7559 -0.7175 -0.5988 -0.5721 -0.4852 -0.2806 -0.2666 -0.0421 -0.0144 0.4773 0.5124 1.1631 1.1780 2.1074 2.1128 3.0602 3.0691 3.2725 3.3303 3.7802 3.8077 5.1380 5.1531 5.3420 5.3456 5.6361 5.6425 9.1745 9.1879 10.2814 10.2987 11.1236 11.1298 12.1899 12.2032 13.3594 13.4140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2555 0.7707 ( 3629 PWs) bands (ev): -15.6080 -15.6077 -14.2324 -14.2321 -14.1295 -14.1276 -9.0281 -9.0268 -3.6135 -3.6121 -2.3734 -2.3257 -2.1965 -2.1284 -1.8542 -1.7368 -1.5409 -1.4721 -1.3128 -1.2483 -1.1287 -1.0698 -0.9846 -0.9504 -0.7259 -0.6775 -0.6333 -0.5739 -0.4386 -0.3666 -0.2422 -0.1647 0.1569 0.1855 0.4620 0.5004 1.2219 1.2305 2.1999 2.2156 2.3240 2.3382 3.1003 3.1398 3.6451 3.6627 4.8034 4.8192 5.5878 5.5935 5.8747 5.8812 9.7443 9.7583 10.9231 10.9378 11.5194 11.5233 12.2039 12.2273 12.7736 12.7823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2555-1.0275 ( 3634 PWs) bands (ev): -15.5835 -15.5832 -14.2082 -14.2078 -14.1278 -14.1277 -9.0047 -9.0046 -3.7294 -3.7280 -2.3519 -2.2928 -2.1713 -2.1221 -1.9268 -1.9079 -1.5325 -1.4542 -1.3236 -1.2300 -1.1269 -1.0803 -1.0005 -0.9744 -0.6854 -0.6414 -0.6009 -0.5678 -0.3667 -0.3586 -0.2105 -0.1419 0.3873 0.3998 0.5061 0.5117 1.2402 1.2430 1.9231 1.9369 2.1997 2.2181 3.0402 3.0483 3.5996 3.6147 4.6890 4.7038 5.7759 5.7770 5.9668 5.9781 9.8835 9.8941 11.3157 11.3223 11.7907 11.8151 11.9108 11.9305 12.2516 12.2799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2555-0.7707 ( 3629 PWs) bands (ev): -15.6080 -15.6077 -14.2324 -14.2321 -14.1295 -14.1276 -9.0281 -9.0268 -3.6135 -3.6121 -2.3734 -2.3257 -2.1965 -2.1284 -1.8542 -1.7368 -1.5409 -1.4721 -1.3128 -1.2483 -1.1287 -1.0698 -0.9846 -0.9504 -0.7259 -0.6775 -0.6333 -0.5739 -0.4386 -0.3666 -0.2422 -0.1647 0.1569 0.1855 0.4620 0.5004 1.2219 1.2305 2.1999 2.2156 2.3240 2.3382 3.1003 3.1398 3.6451 3.6627 4.8034 4.8192 5.5878 5.5935 5.8747 5.8812 9.7443 9.7583 10.9231 10.9378 11.5194 11.5233 12.2039 12.2273 12.7736 12.7823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2555-0.5138 ( 3613 PWs) bands (ev): -15.6664 -15.6662 -14.2916 -14.2912 -14.1301 -14.1274 -9.0816 -9.0797 -3.3812 -3.3787 -2.4421 -2.3943 -2.0349 -1.9980 -1.6584 -1.5830 -1.5214 -1.5070 -1.3299 -1.2732 -1.1829 -1.0986 -0.9851 -0.9379 -0.7957 -0.7559 -0.7175 -0.5988 -0.5721 -0.4852 -0.2806 -0.2666 -0.0421 -0.0144 0.4773 0.5124 1.1631 1.1780 2.1074 2.1128 3.0602 3.0691 3.2725 3.3303 3.7802 3.8077 5.1380 5.1531 5.3420 5.3456 5.6361 5.6425 9.1745 9.1879 10.2814 10.2987 11.1236 11.1298 12.1899 12.2032 13.3594 13.4140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2555-0.2569 ( 3598 PWs) bands (ev): -15.7240 -15.7237 -14.3507 -14.3504 -14.1286 -14.1266 -9.1324 -9.1310 -3.2708 -3.2667 -2.3442 -2.3090 -1.8412 -1.8290 -1.5984 -1.5710 -1.4882 -1.4161 -1.3646 -1.2754 -1.2393 -1.1999 -1.0032 -0.9553 -0.8566 -0.8438 -0.7307 -0.6606 -0.6064 -0.5557 -0.3825 -0.3358 -0.1558 -0.0911 0.5320 0.5801 1.1555 1.1888 1.9175 1.9252 3.4229 3.4559 3.6852 3.6985 3.9835 4.0087 5.0982 5.1018 5.3193 5.3238 5.9435 5.9520 8.2900 8.3013 9.6598 9.6756 10.7405 10.7486 11.8898 11.9149 13.6732 13.7504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0351-0.1067 ( 3608 PWs) bands (ev): -15.7530 -15.7526 -14.3378 -14.3374 -14.1561 -14.1549 -9.1515 -9.1514 -3.1671 -3.1583 -2.3300 -2.3009 -1.8999 -1.8713 -1.6378 -1.6195 -1.5510 -1.5242 -1.4417 -1.3284 -1.2006 -1.1768 -1.0571 -0.9896 -0.9207 -0.8074 -0.7349 -0.6644 -0.5772 -0.5109 -0.4519 -0.3884 -0.1055 -0.0187 0.4673 0.4909 1.3196 1.3619 2.1826 2.1883 3.6058 3.6188 3.6437 3.6462 4.1765 4.1833 4.9240 4.9291 5.3189 5.3220 6.2880 6.2906 7.7977 7.8090 9.6415 9.6576 10.5313 10.5531 11.4984 11.5405 13.2243 13.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0351 0.1501 ( 3616 PWs) bands (ev): -15.7322 -15.7318 -14.3334 -14.3327 -14.1364 -14.1341 -9.1288 -9.1274 -3.2522 -3.2443 -2.3632 -2.3269 -1.7885 -1.7568 -1.6680 -1.5920 -1.5025 -1.4746 -1.3764 -1.3090 -1.2233 -1.1744 -1.0384 -0.9364 -0.8616 -0.8243 -0.7550 -0.6674 -0.6261 -0.5349 -0.4249 -0.3748 -0.1166 -0.0143 0.3677 0.3957 1.3014 1.3296 2.0004 2.0193 3.3724 3.4014 3.7629 3.7850 3.9700 4.0007 5.0786 5.0850 5.3578 5.3663 5.9548 5.9580 7.9511 7.9645 9.8778 9.8960 10.8800 10.8988 11.7176 11.7612 13.5394 13.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0351 0.4070 ( 3618 PWs) bands (ev): -15.6750 -15.6746 -14.2911 -14.2900 -14.1235 -14.1202 -9.0794 -9.0774 -3.3963 -3.3918 -2.4804 -2.4440 -1.8443 -1.7832 -1.6347 -1.5818 -1.5313 -1.4237 -1.3198 -1.2842 -1.1952 -1.0766 -0.9860 -0.9060 -0.7741 -0.7605 -0.6451 -0.6213 -0.5586 -0.4901 -0.3639 -0.3293 -0.0717 -0.0143 0.2875 0.3214 1.2284 1.2348 1.9831 2.0050 3.0328 3.0884 3.3493 3.3689 3.6767 3.6903 4.9748 4.9843 5.5030 5.5138 5.6823 5.6867 8.7901 8.8064 10.4689 10.4872 11.4191 11.4269 12.1806 12.2067 13.6259 13.6574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0351 0.6639 ( 3629 PWs) bands (ev): -15.6143 -15.6140 -14.2368 -14.2355 -14.1221 -14.1193 -9.0293 -9.0278 -3.6111 -3.6087 -2.4872 -2.4500 -2.0092 -1.9550 -1.6847 -1.5899 -1.5339 -1.4291 -1.3383 -1.2562 -1.1072 -1.0087 -0.9470 -0.8973 -0.7202 -0.6719 -0.6195 -0.5509 -0.4494 -0.3753 -0.2143 -0.1694 0.0259 0.0939 0.3004 0.3611 1.1376 1.1591 2.0816 2.0999 2.6315 2.6583 2.8408 2.9122 3.4687 3.4946 4.6675 4.6805 5.5923 5.5973 5.9097 5.9190 9.6927 9.7122 10.9874 10.9990 11.7907 11.7918 12.3868 12.4068 12.9428 12.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0351-1.1343 ( 3631 PWs) bands (ev): -15.5870 -15.5866 -14.2053 -14.2042 -14.1297 -14.1287 -9.0074 -9.0073 -3.7191 -3.7163 -2.3974 -2.3595 -2.1588 -2.0829 -1.8296 -1.7044 -1.5294 -1.4013 -1.3542 -1.2119 -1.1251 -1.0451 -0.9811 -0.9188 -0.6815 -0.6533 -0.5755 -0.5475 -0.4027 -0.3654 -0.2022 -0.1386 0.2872 0.3151 0.4223 0.4442 1.1786 1.1916 1.9838 2.0088 2.2978 2.3294 2.8638 2.8795 3.4559 3.4842 4.5697 4.5845 5.7320 5.7362 6.0192 6.0312 10.1275 10.1414 11.1858 11.1888 11.6404 11.6538 12.1482 12.1769 12.7546 12.7792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0351-0.8774 ( 3624 PWs) bands (ev): -15.6096 -15.6092 -14.2123 -14.2112 -14.1466 -14.1461 -9.0311 -9.0299 -3.5993 -3.5958 -2.3793 -2.3055 -2.1541 -2.0460 -1.9654 -1.8574 -1.5398 -1.4121 -1.3407 -1.2233 -1.1477 -1.0806 -1.0125 -0.9241 -0.7209 -0.6944 -0.6218 -0.5662 -0.4868 -0.3793 -0.2801 -0.2181 0.2906 0.3195 0.4071 0.4555 1.3350 1.3469 2.0569 2.0778 2.3457 2.3610 3.1971 3.2346 3.4845 3.5286 4.7053 4.7250 5.5862 5.5919 6.0419 6.0499 9.8706 9.8883 11.0692 11.0853 11.4796 11.4933 11.8127 11.8259 13.0667 13.0813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0351-0.6205 ( 3618 PWs) bands (ev): -15.6675 -15.6672 -14.2492 -14.2483 -14.1677 -14.1664 -9.0854 -9.0837 -3.3288 -3.3256 -2.4071 -2.3604 -2.0816 -2.0094 -1.9171 -1.8147 -1.5602 -1.4822 -1.3222 -1.2494 -1.2147 -1.1282 -1.0284 -0.9188 -0.8196 -0.7839 -0.7035 -0.5965 -0.5676 -0.4966 -0.3548 -0.3044 0.1194 0.1453 0.4675 0.4946 1.3619 1.3728 2.4301 2.4453 2.7001 2.7117 3.3998 3.4510 3.6381 3.6934 4.9804 4.9889 5.3060 5.3250 5.9532 5.9551 9.3644 9.3775 10.3769 10.3890 11.1992 11.2159 11.9232 11.9363 12.8671 12.8852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0351-0.3636 ( 3608 PWs) bands (ev): -15.7264 -15.7261 -14.3019 -14.3015 -14.1709 -14.1694 -9.1352 -9.1340 -3.1490 -3.1433 -2.3914 -2.3729 -2.0281 -1.9804 -1.7124 -1.6400 -1.5732 -1.5161 -1.4214 -1.3448 -1.2240 -1.1786 -1.0474 -0.9746 -0.8768 -0.7945 -0.7341 -0.6585 -0.5854 -0.5267 -0.3726 -0.3628 -0.0221 0.0287 0.5095 0.5343 1.3321 1.3616 2.4222 2.4303 3.2030 3.2128 3.6152 3.6448 3.9035 3.9397 4.8798 4.8871 5.4643 5.4768 5.9963 6.0068 8.5107 8.5220 9.8667 9.8804 10.7039 10.7248 11.7136 11.7390 12.9648 12.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.3757 ev ! total energy = -334.93817825 Ry Harris-Foulkes estimate = -334.93817826 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.86569051 Ry hartree contribution = 94.48839798 Ry xc contribution = -78.69323491 Ry ewald contribution = -235.86763187 Ry smearing contrib. (-TS) = -0.00001895 Ry convergence has been achieved in 17 iterations Writing output data file CdxHOx2.save init_run : 13.99s CPU 7.90s WALL ( 1 calls) electrons : 693.80s CPU 374.60s WALL ( 1 calls) Called by init_run: wfcinit : 12.30s CPU 6.68s WALL ( 1 calls) potinit : 0.32s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 591.83s CPU 318.99s WALL ( 17 calls) sum_band : 96.28s CPU 52.13s WALL ( 17 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.48s CPU 0.24s WALL ( 18 calls) newd : 4.74s CPU 2.98s WALL ( 18 calls) mix_rho : 0.28s CPU 0.15s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.05s CPU 0.54s WALL ( 3535 calls) cegterg : 580.87s CPU 313.38s WALL ( 1717 calls) Called by sum_band: sum_band:bec : 15.25s CPU 7.76s WALL ( 1717 calls) addusdens : 2.72s CPU 1.86s WALL ( 17 calls) Called by *egterg: h_psi : 369.72s CPU 203.94s WALL ( 7014 calls) s_psi : 16.64s CPU 8.51s WALL ( 7014 calls) g_psi : 0.42s CPU 0.24s WALL ( 5196 calls) cdiaghg : 157.42s CPU 81.94s WALL ( 6913 calls) cegterg:over : 18.43s CPU 9.17s WALL ( 5196 calls) cegterg:upda : 12.18s CPU 6.51s WALL ( 5196 calls) cegterg:last : 4.47s CPU 2.55s WALL ( 1757 calls) cdiaghg:chol : 8.52s CPU 4.53s WALL ( 6913 calls) cdiaghg:inve : 5.24s CPU 2.83s WALL ( 6913 calls) cdiaghg:para : 9.06s CPU 4.84s WALL ( 13826 calls) Called by h_psi: h_psi:vloc : 327.35s CPU 181.82s WALL ( 7014 calls) h_psi:vnl : 41.76s CPU 21.77s WALL ( 7014 calls) add_vuspsi : 23.57s CPU 12.11s WALL ( 7014 calls) General routines calbec : 24.33s CPU 12.92s WALL ( 8731 calls) fft : 1.01s CPU 0.58s WALL ( 542 calls) ffts : 0.12s CPU 0.06s WALL ( 140 calls) fftw : 354.10s CPU 196.70s WALL ( 1379024 calls) interpolate : 0.34s CPU 0.18s WALL ( 140 calls) Parallel routines fft_scatter : 151.24s CPU 83.11s WALL ( 1379706 calls) PWSCF : 11m54.46s CPU 6m32.71s WALL This run was terminated on: 15:47:33 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=