Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 35 11 1343 857 149 Max 48 36 12 1350 869 152 Sum 1727 1277 403 48505 31085 5383 bravais-lattice index = 14 lattice parameter (alat) = 12.0065 a.u. unit-cell volume = 761.6169 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.006543 celldm(2)= 1.000000 celldm(3)= 0.708261 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.783587 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.783587 0.621283 0.000000 ) a(3) = ( 0.000000 0.000000 0.708261 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.261240 -0.000000 ) b(2) = ( 0.000000 1.609573 -0.000000 ) b(3) = ( 0.000000 0.000000 1.411909 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.2353181), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.4706363), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.7059544), wk = 0.0034014 k( 5) = ( 0.0000000 0.2299391 -0.0000000), wk = 0.0068027 k( 6) = ( 0.0000000 0.2299391 0.2353181), wk = 0.0136054 k( 7) = ( 0.0000000 0.2299391 0.4706363), wk = 0.0136054 k( 8) = ( 0.0000000 0.2299391 -0.7059544), wk = 0.0068027 k( 9) = ( 0.0000000 0.4598781 -0.0000000), wk = 0.0068027 k( 10) = ( 0.0000000 0.4598781 0.2353181), wk = 0.0136054 k( 11) = ( 0.0000000 0.4598781 0.4706363), wk = 0.0136054 k( 12) = ( 0.0000000 0.4598781 -0.7059544), wk = 0.0068027 k( 13) = ( 0.0000000 0.6898172 -0.0000000), wk = 0.0068027 k( 14) = ( 0.0000000 0.6898172 0.2353181), wk = 0.0136054 k( 15) = ( 0.0000000 0.6898172 0.4706363), wk = 0.0136054 k( 16) = ( 0.0000000 0.6898172 -0.7059544), wk = 0.0068027 k( 17) = ( 0.1428571 0.1801771 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.1801771 0.2353181), wk = 0.0136054 k( 19) = ( 0.1428571 0.1801771 0.4706363), wk = 0.0136054 k( 20) = ( 0.1428571 0.1801771 -0.7059544), wk = 0.0068027 k( 21) = ( 0.1428571 0.4101162 -0.0000000), wk = 0.0068027 k( 22) = ( 0.1428571 0.4101162 0.2353181), wk = 0.0136054 k( 23) = ( 0.1428571 0.4101162 0.4706363), wk = 0.0136054 k( 24) = ( 0.1428571 0.4101162 -0.7059544), wk = 0.0068027 k( 25) = ( 0.1428571 0.6400553 -0.0000000), wk = 0.0068027 k( 26) = ( 0.1428571 0.6400553 0.2353181), wk = 0.0136054 k( 27) = ( 0.1428571 0.6400553 0.4706363), wk = 0.0136054 k( 28) = ( 0.1428571 0.6400553 -0.7059544), wk = 0.0068027 k( 29) = ( 0.1428571 0.8699943 -0.0000000), wk = 0.0068027 k( 30) = ( 0.1428571 0.8699943 0.2353181), wk = 0.0136054 k( 31) = ( 0.1428571 0.8699943 0.4706363), wk = 0.0136054 k( 32) = ( 0.1428571 0.8699943 -0.7059544), wk = 0.0068027 k( 33) = ( 0.1428571 -0.5096400 0.0000000), wk = 0.0068027 k( 34) = ( 0.1428571 -0.5096400 0.2353181), wk = 0.0136054 k( 35) = ( 0.1428571 -0.5096400 0.4706363), wk = 0.0136054 k( 36) = ( 0.1428571 -0.5096400 -0.7059544), wk = 0.0068027 k( 37) = ( 0.1428571 -0.2797010 0.0000000), wk = 0.0068027 k( 38) = ( 0.1428571 -0.2797010 0.2353181), wk = 0.0136054 k( 39) = ( 0.1428571 -0.2797010 0.4706363), wk = 0.0136054 k( 40) = ( 0.1428571 -0.2797010 -0.7059544), wk = 0.0068027 k( 41) = ( 0.1428571 -0.0497619 0.0000000), wk = 0.0068027 k( 42) = ( 0.1428571 -0.0497619 0.2353181), wk = 0.0136054 k( 43) = ( 0.1428571 -0.0497619 0.4706363), wk = 0.0136054 k( 44) = ( 0.1428571 -0.0497619 -0.7059544), wk = 0.0068027 k( 45) = ( 0.2857143 0.3603543 -0.0000000), wk = 0.0068027 k( 46) = ( 0.2857143 0.3603543 0.2353181), wk = 0.0136054 k( 47) = ( 0.2857143 0.3603543 0.4706363), wk = 0.0136054 k( 48) = ( 0.2857143 0.3603543 -0.7059544), wk = 0.0068027 k( 49) = ( 0.2857143 0.5902933 -0.0000000), wk = 0.0068027 k( 50) = ( 0.2857143 0.5902933 0.2353181), wk = 0.0136054 k( 51) = ( 0.2857143 0.5902933 0.4706363), wk = 0.0136054 k( 52) = ( 0.2857143 0.5902933 -0.7059544), wk = 0.0068027 k( 53) = ( 0.2857143 0.8202324 -0.0000000), wk = 0.0068027 k( 54) = ( 0.2857143 0.8202324 0.2353181), wk = 0.0136054 k( 55) = ( 0.2857143 0.8202324 0.4706363), wk = 0.0136054 k( 56) = ( 0.2857143 0.8202324 -0.7059544), wk = 0.0068027 k( 57) = ( 0.2857143 1.0501715 -0.0000000), wk = 0.0068027 k( 58) = ( 0.2857143 1.0501715 0.2353181), wk = 0.0136054 k( 59) = ( 0.2857143 1.0501715 0.4706363), wk = 0.0136054 k( 60) = ( 0.2857143 1.0501715 -0.7059544), wk = 0.0068027 k( 61) = ( 0.2857143 -0.3294629 0.0000000), wk = 0.0068027 k( 62) = ( 0.2857143 -0.3294629 0.2353181), wk = 0.0136054 k( 63) = ( 0.2857143 -0.3294629 0.4706363), wk = 0.0136054 k( 64) = ( 0.2857143 -0.3294629 -0.7059544), wk = 0.0068027 k( 65) = ( 0.2857143 -0.0995238 0.0000000), wk = 0.0068027 k( 66) = ( 0.2857143 -0.0995238 0.2353181), wk = 0.0136054 k( 67) = ( 0.2857143 -0.0995238 0.4706363), wk = 0.0136054 k( 68) = ( 0.2857143 -0.0995238 -0.7059544), wk = 0.0068027 k( 69) = ( 0.2857143 0.1304152 -0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 0.1304152 0.2353181), wk = 0.0136054 k( 71) = ( 0.2857143 0.1304152 0.4706363), wk = 0.0136054 k( 72) = ( 0.2857143 0.1304152 -0.7059544), wk = 0.0068027 k( 73) = ( 0.4285714 0.5405314 -0.0000000), wk = 0.0068027 k( 74) = ( 0.4285714 0.5405314 0.2353181), wk = 0.0136054 k( 75) = ( 0.4285714 0.5405314 0.4706363), wk = 0.0136054 k( 76) = ( 0.4285714 0.5405314 -0.7059544), wk = 0.0068027 k( 77) = ( 0.4285714 0.7704705 -0.0000000), wk = 0.0068027 k( 78) = ( 0.4285714 0.7704705 0.2353181), wk = 0.0136054 k( 79) = ( 0.4285714 0.7704705 0.4706363), wk = 0.0136054 k( 80) = ( 0.4285714 0.7704705 -0.7059544), wk = 0.0068027 k( 81) = ( 0.4285714 1.0004095 -0.0000000), wk = 0.0068027 k( 82) = ( 0.4285714 1.0004095 0.2353181), wk = 0.0136054 k( 83) = ( 0.4285714 1.0004095 0.4706363), wk = 0.0136054 k( 84) = ( 0.4285714 1.0004095 -0.7059544), wk = 0.0068027 k( 85) = ( 0.4285714 1.2303486 -0.0000000), wk = 0.0068027 k( 86) = ( 0.4285714 1.2303486 0.2353181), wk = 0.0136054 k( 87) = ( 0.4285714 1.2303486 0.4706363), wk = 0.0136054 k( 88) = ( 0.4285714 1.2303486 -0.7059544), wk = 0.0068027 k( 89) = ( 0.4285714 -0.1492857 0.0000000), wk = 0.0068027 k( 90) = ( 0.4285714 -0.1492857 0.2353181), wk = 0.0136054 k( 91) = ( 0.4285714 -0.1492857 0.4706363), wk = 0.0136054 k( 92) = ( 0.4285714 -0.1492857 -0.7059544), wk = 0.0068027 k( 93) = ( 0.4285714 0.0806533 -0.0000000), wk = 0.0068027 k( 94) = ( 0.4285714 0.0806533 0.2353181), wk = 0.0136054 k( 95) = ( 0.4285714 0.0806533 0.4706363), wk = 0.0136054 k( 96) = ( 0.4285714 0.0806533 -0.7059544), wk = 0.0068027 k( 97) = ( 0.4285714 0.3105924 -0.0000000), wk = 0.0068027 k( 98) = ( 0.4285714 0.3105924 0.2353181), wk = 0.0136054 k( 99) = ( 0.4285714 0.3105924 0.4706363), wk = 0.0136054 k( 100) = ( 0.4285714 0.3105924 -0.7059544), wk = 0.0068027 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0068027 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0136054 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0068027 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0068027 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0136054 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0068027 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0068027 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0136054 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0068027 k( 17) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.0000000 0.1666667), wk = 0.0136054 k( 19) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0136054 k( 20) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0068027 k( 21) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0068027 k( 22) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0136054 k( 23) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 24) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0068027 k( 25) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0068027 k( 26) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0136054 k( 27) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 28) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0068027 k( 29) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0068027 k( 30) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0136054 k( 31) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 32) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0068027 k( 33) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0068027 k( 34) = ( 0.1428571 -0.4285714 0.1666667), wk = 0.0136054 k( 35) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 36) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0068027 k( 37) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0068027 k( 38) = ( 0.1428571 -0.2857143 0.1666667), wk = 0.0136054 k( 39) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 40) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0068027 k( 41) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0068027 k( 42) = ( 0.1428571 -0.1428571 0.1666667), wk = 0.0136054 k( 43) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 44) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0068027 k( 45) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0068027 k( 46) = ( 0.2857143 0.0000000 0.1666667), wk = 0.0136054 k( 47) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0136054 k( 48) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0068027 k( 49) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0068027 k( 50) = ( 0.2857143 0.1428571 0.1666667), wk = 0.0136054 k( 51) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 52) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0068027 k( 53) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0068027 k( 54) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0136054 k( 55) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 56) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0068027 k( 57) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0068027 k( 58) = ( 0.2857143 0.4285714 0.1666667), wk = 0.0136054 k( 59) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 60) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0068027 k( 61) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0068027 k( 62) = ( 0.2857143 -0.4285714 0.1666667), wk = 0.0136054 k( 63) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 64) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0068027 k( 65) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0068027 k( 66) = ( 0.2857143 -0.2857143 0.1666667), wk = 0.0136054 k( 67) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 68) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0068027 k( 69) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 -0.1428571 0.1666667), wk = 0.0136054 k( 71) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 72) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0068027 k( 73) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0068027 k( 74) = ( 0.4285714 0.0000000 0.1666667), wk = 0.0136054 k( 75) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0136054 k( 76) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0068027 k( 77) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0068027 k( 78) = ( 0.4285714 0.1428571 0.1666667), wk = 0.0136054 k( 79) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 80) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0068027 k( 81) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0068027 k( 82) = ( 0.4285714 0.2857143 0.1666667), wk = 0.0136054 k( 83) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 84) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0068027 k( 85) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0068027 k( 86) = ( 0.4285714 0.4285714 0.1666667), wk = 0.0136054 k( 87) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 88) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0068027 k( 89) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0068027 k( 90) = ( 0.4285714 -0.4285714 0.1666667), wk = 0.0136054 k( 91) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 92) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0068027 k( 93) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0068027 k( 94) = ( 0.4285714 -0.2857143 0.1666667), wk = 0.0136054 k( 95) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 96) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0068027 k( 97) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0068027 k( 98) = ( 0.4285714 -0.1428571 0.1666667), wk = 0.0136054 k( 99) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 100) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0068027 Dense grid: 48505 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 31085 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 228, 38) NL pseudopotentials 0.17 Mb ( 114, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1350) G-vector shells 0.01 Mb ( 690) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 228, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 29.99728, renormalised to 30.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 46.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.70E-05, avg # of iterations = 5.5 total cpu time spent up to now is 28.8 secs total energy = -177.78696585 Ry Harris-Foulkes estimate = -177.80126198 Ry estimated scf accuracy < 0.02496080 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-05, avg # of iterations = 3.0 total cpu time spent up to now is 39.4 secs total energy = -177.79007025 Ry Harris-Foulkes estimate = -177.80034782 Ry estimated scf accuracy < 0.01807457 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-05, avg # of iterations = 2.8 total cpu time spent up to now is 49.3 secs total energy = -177.79370932 Ry Harris-Foulkes estimate = -177.79632246 Ry estimated scf accuracy < 0.00613532 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 2.1 total cpu time spent up to now is 57.6 secs total energy = -177.79506168 Ry Harris-Foulkes estimate = -177.79574710 Ry estimated scf accuracy < 0.00222328 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-06, avg # of iterations = 1.6 total cpu time spent up to now is 65.3 secs total energy = -177.79534264 Ry Harris-Foulkes estimate = -177.79534761 Ry estimated scf accuracy < 0.00001833 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-08, avg # of iterations = 3.6 total cpu time spent up to now is 76.9 secs total energy = -177.79535579 Ry Harris-Foulkes estimate = -177.79535669 Ry estimated scf accuracy < 0.00000214 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 85.4 secs total energy = -177.79535625 Ry Harris-Foulkes estimate = -177.79535626 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 2.7 total cpu time spent up to now is 94.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3895 PWs) bands (ev): -10.4989 -10.4989 -5.8518 -5.8518 -5.7869 -5.7869 -3.9453 -3.9453 -3.6464 -3.6464 -3.6181 -3.6181 -3.0702 -3.0702 -2.8524 -2.8524 -1.6325 -1.6325 1.4506 1.4506 2.0862 2.0862 2.8814 2.8814 5.3999 5.3999 6.2216 6.2216 6.9627 6.9627 7.8074 7.8074 8.2142 8.2142 10.2238 10.2238 11.3086 11.3086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2353 ( 3876 PWs) bands (ev): -10.4872 -10.4872 -5.8428 -5.8428 -5.7881 -5.7881 -3.8882 -3.8882 -3.6502 -3.6502 -3.6237 -3.6237 -3.0543 -3.0543 -2.7624 -2.7624 -1.6256 -1.6256 1.4662 1.4662 1.5523 1.5523 2.4567 2.4567 5.8723 5.8723 6.5010 6.5010 6.7235 6.7235 7.7594 7.7594 8.6200 8.6200 10.8114 10.8114 10.9355 10.9355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9191 0.9191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4706 ( 3896 PWs) bands (ev): -10.4635 -10.4635 -5.8303 -5.8303 -5.7870 -5.7870 -3.7888 -3.7888 -3.6686 -3.6686 -3.6162 -3.6162 -3.0229 -3.0229 -2.4684 -2.4684 -1.6122 -1.6122 0.3439 0.3439 1.6605 1.6605 1.9724 1.9724 6.1413 6.1413 6.6612 6.6612 7.1255 7.1255 7.5956 7.5956 9.4092 9.4092 9.9452 9.9452 11.3560 11.3560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7060 ( 3898 PWs) bands (ev): -10.4515 -10.4515 -5.8274 -5.8274 -5.7840 -5.7840 -3.7531 -3.7531 -3.6768 -3.6768 -3.6053 -3.6053 -3.0074 -3.0074 -2.1977 -2.1977 -1.6069 -1.6069 -0.2808 -0.2808 1.6601 1.6601 1.8578 1.8578 5.9500 5.9500 6.8699 6.8699 7.4601 7.4601 7.9510 7.9510 8.7768 8.7768 10.0527 10.0528 10.8939 10.8939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2299-0.0000 ( 3884 PWs) bands (ev): -10.3269 -10.3269 -5.8546 -5.8546 -5.7908 -5.7908 -4.5115 -4.5115 -3.8686 -3.8686 -3.6502 -3.6502 -3.5915 -3.5915 -2.7639 -2.7639 -0.4953 -0.4953 2.1314 2.1314 2.2367 2.2367 2.3284 2.3284 5.6755 5.6755 6.5246 6.5246 6.9810 6.9810 7.2329 7.2329 7.4774 7.4774 10.3959 10.3959 11.6737 11.6737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2299 0.2353 ( 3893 PWs) bands (ev): -10.3152 -10.3152 -5.8482 -5.8482 -5.7937 -5.7937 -4.5006 -4.5006 -3.8281 -3.8281 -3.6636 -3.6636 -3.5917 -3.5917 -2.6425 -2.6425 -0.4809 -0.4809 1.5070 1.5070 2.2680 2.2680 2.3962 2.3962 5.0521 5.0521 6.7122 6.7122 7.0302 7.0302 7.2191 7.2191 8.2418 8.2418 10.5823 10.5823 11.1173 11.1173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9633 0.9633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2299 0.4706 ( 3891 PWs) bands (ev): -10.2917 -10.2917 -5.8389 -5.8389 -5.7973 -5.7973 -4.4788 -4.4788 -3.7689 -3.7689 -3.6809 -3.6809 -3.5848 -3.5848 -2.2783 -2.2783 -0.4873 -0.4873 0.5191 0.5191 2.0313 2.0313 2.4674 2.4674 5.1568 5.1568 6.3156 6.3156 6.7532 6.7532 7.0397 7.0397 9.3497 9.3497 9.9836 9.9836 11.9701 11.9702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5613 0.5613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2299-0.7060 ( 3876 PWs) bands (ev): -10.2798 -10.2798 -5.8367 -5.8367 -5.7974 -5.7974 -4.4678 -4.4678 -3.7597 -3.7597 -3.6753 -3.6753 -3.5786 -3.5786 -1.9544 -1.9544 -0.6051 -0.6051 0.0465 0.0465 1.8610 1.8610 2.5394 2.5394 5.6073 5.6073 6.0578 6.0578 6.4713 6.4713 6.8319 6.8319 8.9395 8.9395 10.9794 10.9794 11.5768 11.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4599-0.0000 ( 3870 PWs) bands (ev): -9.8121 -9.8121 -6.3285 -6.3285 -5.8034 -5.8034 -5.7412 -5.7412 -3.7895 -3.7895 -3.6682 -3.6682 -3.5992 -3.5992 -2.5152 -2.5152 0.4815 0.4815 1.1213 1.1213 2.7869 2.7869 4.3987 4.3987 5.7220 5.7220 6.0308 6.0308 6.4231 6.4231 7.0307 7.0307 7.3825 7.3825 10.4246 10.4246 11.0234 11.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4599 0.2353 ( 3877 PWs) bands (ev): -9.8007 -9.8007 -6.3191 -6.3191 -5.8107 -5.8107 -5.7375 -5.7375 -3.7932 -3.7932 -3.6961 -3.6961 -3.5928 -3.5928 -2.3169 -2.3169 0.4504 0.4504 1.1894 1.1894 2.5793 2.5793 4.4384 4.4384 4.9124 4.9124 5.6081 5.6081 6.0104 6.0104 6.9976 6.9976 8.5635 8.5635 9.5876 9.5876 11.3959 11.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4599 0.4706 ( 3876 PWs) bands (ev): -9.7776 -9.7776 -6.3003 -6.3003 -5.8282 -5.8282 -5.7281 -5.7281 -3.8293 -3.8293 -3.7056 -3.7056 -3.5805 -3.5805 -1.8058 -1.8058 0.1809 0.1809 1.2471 1.2471 2.3200 2.3200 3.9854 3.9854 4.5686 4.5686 5.1525 5.1525 5.7643 5.7643 6.6783 6.6783 7.5918 7.5918 11.2311 11.2311 12.2377 12.2377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4599-0.7060 ( 3890 PWs) bands (ev): -9.7659 -9.7659 -6.2907 -6.2907 -5.8378 -5.8378 -5.7231 -5.7231 -3.8526 -3.8526 -3.7000 -3.7000 -3.5742 -3.5742 -1.3768 -1.3768 -0.2051 -0.2051 1.2412 1.2412 2.2409 2.2409 4.0162 4.0162 4.5823 4.5823 4.7481 4.7481 5.5335 5.5335 6.5602 6.5602 7.2076 7.2076 11.6825 11.6825 12.9801 12.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6898-0.0000 ( 3862 PWs) bands (ev): -8.9603 -8.9603 -7.7743 -7.7743 -5.8112 -5.8112 -5.7773 -5.7773 -3.7570 -3.7570 -3.6750 -3.6750 -3.5900 -3.5900 -2.0520 -2.0520 -0.3073 -0.3073 1.8365 1.8365 3.6293 3.6293 4.3498 4.3498 4.7627 4.7627 6.5937 6.5937 7.2719 7.2719 7.8100 7.8100 8.2117 8.2117 9.1761 9.1761 9.9359 9.9360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6898 0.2353 ( 3869 PWs) bands (ev): -8.9492 -8.9492 -7.7636 -7.7636 -5.8211 -5.8211 -5.7784 -5.7784 -3.7885 -3.7885 -3.7045 -3.7045 -3.5840 -3.5840 -1.7955 -1.7955 -0.1678 -0.1678 1.8349 1.8349 3.3692 3.3692 4.2474 4.2474 4.6686 4.6686 5.6118 5.6118 6.6123 6.6123 7.2794 7.2794 7.9229 7.9229 10.1525 10.1525 10.8493 10.8494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6898 0.4706 ( 3875 PWs) bands (ev): -8.9268 -8.9268 -7.7420 -7.7420 -5.8475 -5.8475 -5.7749 -5.7749 -3.8752 -3.8752 -3.7060 -3.7060 -3.5700 -3.5700 -1.2107 -1.2107 0.1255 0.1255 1.8037 1.8037 2.9021 2.9021 3.8572 3.8572 4.1697 4.1697 4.6188 4.6188 5.6832 5.6832 6.9674 6.9674 7.7191 7.7191 10.7145 10.7145 11.5166 11.5166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6898-0.7060 ( 3888 PWs) bands (ev): -8.9155 -8.9155 -7.7310 -7.7310 -5.8620 -5.8620 -5.7722 -5.7722 -3.9126 -3.9126 -3.7018 -3.7018 -3.5625 -3.5625 -0.8078 -0.8078 0.2111 0.2111 1.8130 1.8130 2.6457 2.6457 3.5813 3.5813 3.6952 3.6952 4.4377 4.4377 5.3812 5.3812 6.9633 6.9633 7.6176 7.6176 10.7646 10.7646 11.8831 11.8831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1802-0.0000 ( 3884 PWs) bands (ev): -10.3269 -10.3269 -5.8546 -5.8546 -5.7908 -5.7908 -4.5115 -4.5115 -3.8686 -3.8686 -3.6502 -3.6502 -3.5915 -3.5915 -2.7639 -2.7639 -0.4953 -0.4953 2.1314 2.1314 2.2367 2.2367 2.3284 2.3284 5.6755 5.6755 6.5246 6.5246 6.9810 6.9810 7.2329 7.2329 7.4774 7.4774 10.3959 10.3959 11.6737 11.6737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1802 0.2353 ( 3893 PWs) bands (ev): -10.3152 -10.3152 -5.8482 -5.8482 -5.7937 -5.7937 -4.5006 -4.5006 -3.8281 -3.8281 -3.6636 -3.6636 -3.5917 -3.5917 -2.6425 -2.6425 -0.4809 -0.4809 1.5070 1.5070 2.2680 2.2680 2.3962 2.3962 5.0521 5.0521 6.7122 6.7122 7.0302 7.0302 7.2191 7.2191 8.2418 8.2418 10.5823 10.5823 11.1173 11.1173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9633 0.9633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1802 0.4706 ( 3891 PWs) bands (ev): -10.2917 -10.2917 -5.8389 -5.8389 -5.7973 -5.7973 -4.4788 -4.4788 -3.7689 -3.7689 -3.6809 -3.6809 -3.5848 -3.5848 -2.2783 -2.2783 -0.4873 -0.4873 0.5191 0.5191 2.0313 2.0313 2.4674 2.4674 5.1568 5.1568 6.3156 6.3156 6.7532 6.7532 7.0397 7.0397 9.3497 9.3497 9.9836 9.9836 11.9703 11.9703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5613 0.5613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1802-0.7060 ( 3876 PWs) bands (ev): -10.2798 -10.2798 -5.8367 -5.8367 -5.7974 -5.7974 -4.4678 -4.4678 -3.7597 -3.7597 -3.6753 -3.6753 -3.5786 -3.5786 -1.9544 -1.9544 -0.6051 -0.6051 0.0465 0.0465 1.8610 1.8610 2.5394 2.5394 5.6073 5.6073 6.0578 6.0578 6.4713 6.4713 6.8319 6.8319 8.9395 8.9395 10.9794 10.9794 11.5768 11.5769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4101-0.0000 ( 3873 PWs) bands (ev): -9.8261 -9.8261 -6.2551 -6.2551 -5.8095 -5.8095 -5.7783 -5.7783 -3.7977 -3.7977 -3.6696 -3.6696 -3.6011 -3.6011 -2.4140 -2.4140 0.4739 0.4739 0.8220 0.8220 2.7561 2.7561 4.3823 4.3823 5.9891 5.9891 6.1688 6.1688 6.4280 6.4280 7.1764 7.1764 7.2979 7.2979 10.5197 10.5197 10.8737 10.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4101 0.2353 ( 3867 PWs) bands (ev): -9.8145 -9.8145 -6.2450 -6.2450 -5.8102 -5.8102 -5.7815 -5.7815 -3.7986 -3.7986 -3.6963 -3.6963 -3.5964 -3.5964 -2.2260 -2.2260 0.5138 0.5138 0.8403 0.8403 2.5534 2.5534 4.4264 4.4264 4.9554 4.9554 5.8278 5.8278 6.0305 6.0305 7.0212 7.0212 8.6185 8.6185 9.6720 9.6720 11.5023 11.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4101 0.4706 ( 3878 PWs) bands (ev): -9.7912 -9.7912 -6.2247 -6.2247 -5.8217 -5.8217 -5.7787 -5.7787 -3.8288 -3.8288 -3.7078 -3.7078 -3.5856 -3.5856 -1.7524 -1.7524 0.5874 0.5874 0.6050 0.6050 2.3340 2.3340 3.9954 3.9954 4.5392 4.5392 5.3932 5.3932 5.5331 5.5331 6.6130 6.6130 7.8909 7.8909 11.3850 11.3850 12.2627 12.2628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4101-0.7060 ( 3884 PWs) bands (ev): -9.7795 -9.7795 -6.2145 -6.2145 -5.8301 -5.8301 -5.7752 -5.7752 -3.8506 -3.8506 -3.7021 -3.7021 -3.5797 -3.5797 -1.3908 -1.3908 0.2325 0.2325 0.6389 0.6389 2.2919 2.2919 3.9688 3.9688 4.6016 4.6016 4.8528 4.8528 5.3352 5.3352 6.3945 6.3945 7.6300 7.6300 12.1649 12.1649 12.7104 12.7104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6401-0.0000 ( 3861 PWs) bands (ev): -8.9900 -8.9900 -7.7297 -7.7297 -5.8088 -5.8088 -5.7874 -5.7874 -3.7550 -3.7550 -3.6786 -3.6786 -3.5967 -3.5967 -1.9550 -1.9550 -0.3224 -0.3224 1.4739 1.4739 3.5800 3.5800 4.6961 4.6961 4.8666 4.8666 6.5618 6.5618 7.3412 7.3412 7.8126 7.8126 8.0700 8.0700 9.2857 9.2857 10.1206 10.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.6401 0.2353 ( 3870 PWs) bands (ev): -8.9788 -8.9788 -7.7190 -7.7190 -5.8184 -5.8184 -5.7886 -5.7886 -3.7872 -3.7872 -3.7051 -3.7051 -3.5902 -3.5902 -1.7076 -1.7076 -0.1693 -0.1693 1.5078 1.5078 3.3282 3.3282 4.4629 4.4629 4.6945 4.6945 5.7148 5.7148 6.6596 6.6596 7.3585 7.3585 7.8026 7.8026 10.2571 10.2571 10.8254 10.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6401 0.4706 ( 3879 PWs) bands (ev): -8.9561 -8.9561 -7.6973 -7.6973 -5.8454 -5.8454 -5.7841 -5.7841 -3.8735 -3.8735 -3.7043 -3.7043 -3.5761 -3.5761 -1.1615 -1.1615 0.2031 0.2031 1.5707 1.5707 2.8488 2.8488 3.7827 3.7827 4.1297 4.1297 4.5855 4.5855 6.2119 6.2119 6.8322 6.8322 7.6539 7.6539 10.7696 10.7696 11.2442 11.2442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6401-0.7060 ( 3888 PWs) bands (ev): -8.9446 -8.9446 -7.6864 -7.6864 -5.8601 -5.8601 -5.7812 -5.7812 -3.9106 -3.9106 -3.6996 -3.6996 -3.5686 -3.5686 -0.8202 -0.8202 0.4232 0.4232 1.6026 1.6026 2.6415 2.6415 3.1721 3.1721 3.9056 3.9056 4.2009 4.2009 6.0151 6.0151 6.8106 6.8106 7.5796 7.5796 10.8310 10.8310 11.5641 11.5641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8700-0.0000 ( 3859 PWs) bands (ev): -8.9200 -8.9200 -7.8333 -7.8333 -5.8073 -5.8073 -5.7700 -5.7700 -3.7513 -3.7513 -3.6736 -3.6736 -3.5923 -3.5923 -2.1640 -2.1640 -0.2475 -0.2475 2.2876 2.2876 3.6897 3.6897 3.9660 3.9660 4.6912 4.6912 6.4221 6.4221 7.1622 7.1622 7.6639 7.6639 8.5434 8.5434 9.0932 9.0932 10.0128 10.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.8700 0.2353 ( 3875 PWs) bands (ev): -8.9091 -8.9091 -7.8227 -7.8227 -5.8189 -5.8189 -5.7697 -5.7697 -3.7847 -3.7847 -3.7038 -3.7038 -3.5866 -3.5866 -1.8985 -1.8985 -0.1299 -0.1299 2.2794 2.2794 3.3997 3.3997 3.9394 3.9394 4.5155 4.5155 5.6737 5.6737 6.5908 6.5908 7.2337 7.2337 7.8221 7.8221 10.1929 10.1929 10.8616 10.8616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8700 0.4706 ( 3877 PWs) bands (ev): -8.8870 -8.8870 -7.8012 -7.8012 -5.8466 -5.8466 -5.7651 -5.7651 -3.8742 -3.8742 -3.7044 -3.7044 -3.5732 -3.5732 -1.2755 -1.2755 0.0581 0.0581 2.2340 2.2340 2.9474 2.9474 3.5407 3.5407 4.2853 4.2853 4.6910 4.6910 5.4846 5.4846 6.9850 6.9850 7.7593 7.7593 10.6002 10.6002 11.0428 11.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8700-0.7060 ( 3892 PWs) bands (ev): -8.8759 -8.8759 -7.7903 -7.7903 -5.8614 -5.8614 -5.7622 -5.7622 -3.9118 -3.9118 -3.7003 -3.7003 -3.5661 -3.5661 -0.7925 -0.7925 -0.0110 -0.0110 2.2548 2.2548 2.7196 2.7196 3.2541 3.2541 4.0175 4.0175 4.6982 4.6982 4.7949 4.7949 7.0757 7.0757 7.7085 7.7085 10.6589 10.6589 10.9981 10.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5096 0.0000 ( 3873 PWs) bands (ev): -9.7798 -9.7798 -6.4678 -6.4678 -5.7992 -5.7992 -5.6736 -5.6736 -3.7686 -3.7686 -3.6649 -3.6649 -3.5971 -3.5971 -2.7130 -2.7130 0.5327 0.5327 1.8414 1.8414 2.8604 2.8604 4.3616 4.3616 5.1569 5.1569 5.8742 5.8742 6.3155 6.3155 6.5758 6.5758 7.5811 7.5811 10.4211 10.4211 11.3656 11.3656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5096 0.2353 ( 3875 PWs) bands (ev): -9.7686 -9.7686 -6.4594 -6.4594 -5.8087 -5.8087 -5.6674 -5.6674 -3.7790 -3.7790 -3.6932 -3.6932 -3.5902 -3.5902 -2.4947 -2.4947 0.4413 0.4413 1.9226 1.9226 2.6324 2.6324 4.3597 4.3597 4.8339 4.8339 5.2286 5.2286 5.9181 5.9181 6.7642 6.7642 8.4837 8.4837 9.5816 9.5816 11.6188 11.6188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3638 0.3638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5096 0.4706 ( 3888 PWs) bands (ev): -9.7460 -9.7460 -6.4427 -6.4427 -5.8288 -5.8288 -5.6548 -5.6548 -3.8279 -3.8279 -3.6968 -3.6968 -3.5783 -3.5783 -1.9200 -1.9200 -0.0195 -0.0195 2.0711 2.0711 2.2838 2.2838 3.9523 3.9523 4.4898 4.4898 5.0982 5.0982 5.7977 5.7977 6.7180 6.7180 7.2097 7.2097 10.6494 10.6494 12.2371 12.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9445 0.9445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5096-0.7060 ( 3890 PWs) bands (ev): -9.7346 -9.7346 -6.4342 -6.4342 -5.8393 -5.8393 -5.6486 -5.6486 -3.8535 -3.8535 -3.6908 -3.6908 -3.5724 -3.5724 -1.3446 -1.3446 -0.6101 -0.6101 2.0809 2.0809 2.1710 2.1710 4.0429 4.0429 4.3417 4.3417 4.9806 4.9806 5.8381 5.8381 6.3000 6.3000 6.9213 6.9213 10.6313 10.6313 12.7356 12.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2797 0.0000 ( 3885 PWs) bands (ev): -10.3035 -10.3035 -5.9135 -5.9135 -5.7905 -5.7905 -4.6075 -4.6075 -3.8279 -3.8279 -3.6479 -3.6479 -3.6011 -3.6011 -2.8591 -2.8591 -0.2286 -0.2286 2.1809 2.1809 2.3338 2.3338 2.6339 2.6339 5.5196 5.5196 6.3482 6.3482 6.6178 6.6178 6.9780 6.9780 7.3300 7.3300 10.8529 10.8529 11.4417 11.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2797 0.2353 ( 3892 PWs) bands (ev): -10.2920 -10.2920 -5.9078 -5.9078 -5.7949 -5.7949 -4.5957 -4.5957 -3.7816 -3.7816 -3.6581 -3.6581 -3.5918 -3.5918 -2.7423 -2.7423 -0.2760 -0.2760 1.6454 1.6454 2.3040 2.3040 2.6439 2.6439 5.0062 5.0062 6.5034 6.5034 6.6755 6.6755 7.1290 7.1290 8.1669 8.1669 10.5030 10.5030 11.3724 11.3724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2797 0.4706 ( 3886 PWs) bands (ev): -10.2689 -10.2689 -5.8971 -5.8971 -5.8041 -5.8041 -4.5738 -4.5738 -3.7473 -3.7473 -3.6515 -3.6515 -3.5528 -3.5528 -2.3527 -2.3527 -0.5653 -0.5653 0.8738 0.8738 1.9287 1.9287 2.7586 2.7586 5.1805 5.1805 6.3321 6.3321 6.6177 6.6177 7.0651 7.0651 8.8770 8.8770 10.0658 10.0658 11.3851 11.3851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2797-0.7060 ( 3892 PWs) bands (ev): -10.2573 -10.2573 -5.8923 -5.8923 -5.8089 -5.8089 -4.5634 -4.5634 -3.7537 -3.7537 -3.6419 -3.6419 -3.5235 -3.5235 -1.9250 -1.9250 -1.0206 -1.0206 0.6119 0.6119 1.7400 1.7400 2.8286 2.8286 5.6519 5.6519 5.9789 5.9789 6.5677 6.5677 7.1310 7.1310 8.2310 8.2310 10.8080 10.8080 11.5174 11.5176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0498 0.0000 ( 3882 PWs) bands (ev): -10.4864 -10.4864 -5.8737 -5.8737 -5.7871 -5.7871 -3.9684 -3.9684 -3.6508 -3.6508 -3.6153 -3.6153 -3.4796 -3.4796 -2.4000 -2.4000 -1.6495 -1.6495 1.5901 1.5901 2.1226 2.1226 2.9836 2.9836 5.3334 5.3334 6.2257 6.2257 6.7193 6.7193 7.7261 7.7261 7.9886 7.9886 10.4170 10.4170 11.3114 11.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9393 0.9393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0498 0.2353 ( 3880 PWs) bands (ev): -10.4748 -10.4748 -5.8654 -5.8654 -5.7889 -5.7889 -3.9334 -3.9334 -3.6506 -3.6506 -3.6208 -3.6208 -3.3831 -3.3831 -2.3751 -2.3751 -1.6424 -1.6424 1.3539 1.3539 1.8898 1.8898 2.4546 2.4546 5.8337 5.8337 6.4784 6.4784 6.6712 6.6712 7.7083 7.7083 8.3265 8.3265 10.8842 10.8843 11.0323 11.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0498 0.4706 ( 3898 PWs) bands (ev): -10.4513 -10.4513 -5.8519 -5.8519 -5.7915 -5.7915 -3.8860 -3.8860 -3.6697 -3.6697 -3.6199 -3.6199 -3.0987 -3.0987 -2.2885 -2.2885 -1.6286 -1.6286 0.3242 0.3242 1.8153 1.8153 2.0326 2.0326 6.2043 6.2043 6.6175 6.6175 7.1364 7.1364 7.5413 7.5413 9.2210 9.2210 9.9928 9.9928 11.2862 11.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0498-0.7060 ( 3878 PWs) bands (ev): -10.4395 -10.4395 -5.8468 -5.8468 -5.7919 -5.7919 -3.8700 -3.8700 -3.6814 -3.6814 -3.6184 -3.6184 -2.9118 -2.9118 -2.1810 -2.1810 -1.6233 -1.6233 -0.2691 -0.2691 1.6438 1.6438 2.0707 2.0707 6.1054 6.1054 6.7547 6.7547 7.3949 7.3949 7.9358 7.9358 8.9065 8.9065 10.1532 10.1532 10.4784 10.4784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5357 0.5357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3604-0.0000 ( 3870 PWs) bands (ev): -9.8121 -9.8121 -6.3285 -6.3285 -5.8034 -5.8034 -5.7412 -5.7412 -3.7895 -3.7895 -3.6682 -3.6682 -3.5992 -3.5992 -2.5152 -2.5152 0.4815 0.4815 1.1213 1.1213 2.7869 2.7869 4.3987 4.3987 5.7220 5.7220 6.0308 6.0308 6.4231 6.4231 7.0307 7.0307 7.3825 7.3825 10.4246 10.4246 11.0234 11.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3604 0.2353 ( 3877 PWs) bands (ev): -9.8007 -9.8007 -6.3191 -6.3191 -5.8107 -5.8107 -5.7375 -5.7375 -3.7932 -3.7932 -3.6961 -3.6961 -3.5928 -3.5928 -2.3169 -2.3169 0.4504 0.4504 1.1894 1.1894 2.5793 2.5793 4.4384 4.4384 4.9124 4.9124 5.6081 5.6081 6.0104 6.0104 6.9976 6.9976 8.5635 8.5635 9.5876 9.5876 11.3959 11.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3604 0.4706 ( 3876 PWs) bands (ev): -9.7776 -9.7776 -6.3003 -6.3003 -5.8282 -5.8282 -5.7281 -5.7281 -3.8293 -3.8293 -3.7056 -3.7056 -3.5805 -3.5805 -1.8058 -1.8058 0.1809 0.1809 1.2471 1.2471 2.3200 2.3200 3.9854 3.9854 4.5686 4.5686 5.1525 5.1525 5.7643 5.7643 6.6783 6.6783 7.5918 7.5918 11.2311 11.2311 12.2377 12.2377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3604-0.7060 ( 3890 PWs) bands (ev): -9.7659 -9.7659 -6.2907 -6.2907 -5.8378 -5.8378 -5.7231 -5.7231 -3.8526 -3.8526 -3.7000 -3.7000 -3.5742 -3.5742 -1.3768 -1.3768 -0.2051 -0.2051 1.2412 1.2412 2.2409 2.2409 4.0162 4.0162 4.5823 4.5823 4.7481 4.7481 5.5335 5.5335 6.5602 6.5602 7.2076 7.2076 11.6825 11.6825 12.9801 12.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5903-0.0000 ( 3861 PWs) bands (ev): -8.9900 -8.9900 -7.7297 -7.7297 -5.8088 -5.8088 -5.7874 -5.7874 -3.7550 -3.7550 -3.6786 -3.6786 -3.5967 -3.5967 -1.9550 -1.9550 -0.3224 -0.3224 1.4739 1.4739 3.5800 3.5800 4.6961 4.6961 4.8666 4.8666 6.5618 6.5618 7.3412 7.3412 7.8126 7.8126 8.0700 8.0700 9.2857 9.2857 10.1207 10.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.5903 0.2353 ( 3870 PWs) bands (ev): -8.9788 -8.9788 -7.7190 -7.7190 -5.8184 -5.8184 -5.7886 -5.7886 -3.7872 -3.7872 -3.7051 -3.7051 -3.5902 -3.5902 -1.7076 -1.7076 -0.1693 -0.1693 1.5078 1.5078 3.3282 3.3282 4.4629 4.4629 4.6945 4.6945 5.7148 5.7148 6.6596 6.6596 7.3585 7.3585 7.8026 7.8026 10.2571 10.2571 10.8249 10.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5903 0.4706 ( 3879 PWs) bands (ev): -8.9561 -8.9561 -7.6973 -7.6973 -5.8454 -5.8454 -5.7841 -5.7841 -3.8735 -3.8735 -3.7043 -3.7043 -3.5761 -3.5761 -1.1615 -1.1615 0.2031 0.2031 1.5707 1.5707 2.8488 2.8488 3.7827 3.7827 4.1297 4.1297 4.5855 4.5855 6.2119 6.2119 6.8322 6.8322 7.6539 7.6539 10.7696 10.7696 11.2442 11.2442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5903-0.7060 ( 3888 PWs) bands (ev): -8.9446 -8.9446 -7.6864 -7.6864 -5.8601 -5.8601 -5.7812 -5.7812 -3.9106 -3.9106 -3.6996 -3.6996 -3.5686 -3.5686 -0.8202 -0.8202 0.4232 0.4232 1.6026 1.6026 2.6415 2.6415 3.1721 3.1721 3.9056 3.9056 4.2009 4.2009 6.0151 6.0151 6.8106 6.8106 7.5796 7.5796 10.8310 10.8310 11.5641 11.5641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8202-0.0000 ( 3868 PWs) bands (ev): -8.9007 -8.9007 -7.8610 -7.8610 -5.8041 -5.8041 -5.7678 -5.7678 -3.7453 -3.7453 -3.6740 -3.6740 -3.5979 -3.5979 -2.2102 -2.2102 -0.2098 -0.2098 2.4942 2.4942 3.6947 3.6947 3.8428 3.8428 4.6603 4.6603 6.2817 6.2817 7.1062 7.1062 7.5956 7.5956 8.7057 8.7057 9.1089 9.1089 10.1047 10.1047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.8202 0.2353 ( 3877 PWs) bands (ev): -8.8898 -8.8898 -7.8504 -7.8504 -5.8167 -5.8167 -5.7664 -5.7664 -3.7808 -3.7808 -3.7034 -3.7034 -3.5919 -3.5919 -1.9416 -1.9416 -0.1040 -0.1040 2.5258 2.5258 3.4526 3.4526 3.6733 3.6733 4.4445 4.4445 5.8304 5.8304 6.5049 6.5049 7.2205 7.2205 7.7259 7.7259 10.3509 10.3510 10.8025 10.8025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8202 0.4706 ( 3872 PWs) bands (ev): -8.8679 -8.8679 -7.8290 -7.8290 -5.8453 -5.8453 -5.7610 -5.7610 -3.8726 -3.8726 -3.7023 -3.7023 -3.5787 -3.5787 -1.3050 -1.3050 0.0361 0.0361 2.5832 2.5832 3.0309 3.0309 3.1926 3.1926 4.0558 4.0558 4.9262 4.9262 5.5453 5.5453 6.9440 6.9440 7.7627 7.7627 10.4009 10.4009 10.9059 10.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8202-0.7060 ( 3888 PWs) bands (ev): -8.8569 -8.8569 -7.8182 -7.8182 -5.8603 -5.8603 -5.7579 -5.7579 -3.9103 -3.9103 -3.6980 -3.6980 -3.5718 -3.5718 -0.7857 -0.7857 -0.0977 -0.0977 2.6077 2.6077 2.8510 2.8510 3.0139 3.0139 3.7328 3.7328 4.7889 4.7889 4.8830 4.8830 7.0941 7.0941 7.7855 7.7855 10.3055 10.3055 10.8454 10.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0502-0.0000 ( 3889 PWs) bands (ev): -9.7529 -9.7529 -6.5664 -6.5664 -5.7969 -5.7969 -5.6308 -5.6308 -3.7481 -3.7481 -3.6608 -3.6608 -3.6004 -3.6004 -2.8514 -2.8514 0.5822 0.5822 2.7216 2.7216 2.9264 2.9264 3.8397 3.8397 5.0289 5.0289 5.7457 5.7457 5.9213 5.9213 6.3774 6.3774 7.7710 7.7710 10.4762 10.4762 11.1664 11.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0502 0.2353 ( 3878 PWs) bands (ev): -9.7419 -9.7419 -6.5587 -6.5587 -5.8069 -5.8069 -5.6242 -5.6242 -3.7656 -3.7656 -3.6866 -3.6866 -3.5962 -3.5962 -2.6180 -2.6180 0.4625 0.4625 2.6352 2.6352 2.8255 2.8255 3.8598 3.8598 4.6285 4.6285 5.3450 5.3450 5.8682 5.8682 6.2988 6.2988 8.4709 8.4709 9.8270 9.8270 11.1965 11.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0502 0.4706 ( 3894 PWs) bands (ev): -9.7198 -9.7198 -6.5431 -6.5431 -5.8276 -5.8276 -5.6109 -5.6109 -3.8243 -3.8243 -3.6834 -3.6834 -3.5881 -3.5881 -2.0053 -2.0053 -0.0866 -0.0866 2.2216 2.2216 2.9766 2.9766 3.8154 3.8154 4.1240 4.1240 5.3293 5.3293 5.5488 5.5488 6.7117 6.7117 7.0964 7.0964 10.2433 10.2433 12.1314 12.1314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9643 0.9643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0502-0.7060 ( 3890 PWs) bands (ev): -9.7086 -9.7086 -6.5352 -6.5352 -5.8382 -5.8382 -5.6043 -5.6043 -3.8512 -3.8512 -3.6765 -3.6765 -3.5839 -3.5839 -1.3178 -1.3178 -0.8176 -0.8176 2.0411 2.0411 3.0062 3.0062 3.8543 3.8543 4.1933 4.1933 5.2795 5.2795 5.5145 5.5145 6.1077 6.1077 7.1658 7.1658 9.8237 9.8237 12.4075 12.4076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3295 0.0000 ( 3892 PWs) bands (ev): -10.2734 -10.2734 -5.9941 -5.9941 -5.7899 -5.7899 -4.7014 -4.7014 -3.7941 -3.7941 -3.6440 -3.6440 -3.6058 -3.6058 -2.9542 -2.9542 0.0394 0.0394 2.2698 2.2698 2.4234 2.4234 3.3289 3.3289 5.2647 5.2647 5.6154 5.6154 6.1240 6.1240 6.9235 6.9235 7.3202 7.3202 10.7955 10.7955 11.9186 11.9187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3295 0.2353 ( 3886 PWs) bands (ev): -10.2623 -10.2623 -5.9901 -5.9901 -5.7948 -5.7948 -4.6865 -4.6865 -3.7458 -3.7458 -3.6390 -3.6390 -3.5950 -3.5950 -2.8458 -2.8458 -0.0739 -0.0739 1.8112 1.8112 2.2362 2.2362 3.3586 3.3586 4.9935 4.9935 5.6340 5.6340 6.3394 6.3394 7.1102 7.1102 8.1287 8.1287 10.5705 10.5705 11.4548 11.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3295 0.4706 ( 3890 PWs) bands (ev): -10.2398 -10.2398 -5.9826 -5.9826 -5.8052 -5.8052 -4.6606 -4.6606 -3.7380 -3.7380 -3.6196 -3.6196 -3.5124 -3.5124 -2.4400 -2.4400 -0.5963 -0.5963 1.1843 1.1843 1.7910 1.7910 3.4567 3.4567 5.1807 5.1807 5.7582 5.7582 6.7009 6.7009 6.9856 6.9856 8.6086 8.6086 10.1148 10.1148 10.9716 10.9716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3295-0.7060 ( 3884 PWs) bands (ev): -10.2285 -10.2285 -5.9791 -5.9791 -5.8107 -5.8107 -4.6492 -4.6492 -3.7492 -3.7492 -3.6163 -3.6163 -3.4635 -3.4635 -1.8871 -1.8871 -1.2831 -1.2831 0.9994 0.9994 1.5974 1.5974 3.5131 3.5131 5.3870 5.3870 5.8294 5.8294 6.8786 6.8786 7.3737 7.3737 7.5873 7.5873 10.1123 10.1123 11.5553 11.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0995 0.0000 ( 3864 PWs) bands (ev): -10.4575 -10.4575 -5.9284 -5.9284 -5.7871 -5.7871 -4.0846 -4.0846 -3.7766 -3.7766 -3.6383 -3.6383 -3.6072 -3.6072 -1.9720 -1.9720 -1.6877 -1.6877 1.9105 1.9105 2.2134 2.2134 3.3507 3.3507 5.1653 5.1653 6.1465 6.1465 6.2827 6.2827 7.0114 7.0114 7.9058 7.9058 10.6703 10.6703 11.3035 11.3035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0995 0.2353 ( 3896 PWs) bands (ev): -10.4462 -10.4462 -5.9224 -5.9224 -5.7896 -5.7896 -4.0828 -4.0828 -3.6519 -3.6519 -3.6152 -3.6152 -3.6044 -3.6044 -1.9762 -1.9762 -1.6802 -1.6802 1.3810 1.3810 2.1293 2.1293 2.8360 2.8360 5.7140 5.7140 6.2841 6.2841 6.5414 6.5414 7.3567 7.3567 7.9327 7.9327 11.0178 11.0178 11.2688 11.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0995 0.4706 ( 3884 PWs) bands (ev): -10.4234 -10.4234 -5.9117 -5.9117 -5.7948 -5.7948 -4.0793 -4.0793 -3.6709 -3.6709 -3.6177 -3.6177 -3.1622 -3.1622 -2.0251 -2.0251 -1.6663 -1.6663 0.3102 0.3102 1.7010 1.7010 2.7524 2.7524 6.1190 6.1190 6.4769 6.4769 7.1446 7.1446 7.4147 7.4147 8.8388 8.8388 10.2196 10.2196 11.0888 11.0888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0995-0.7060 ( 3880 PWs) bands (ev): -10.4119 -10.4119 -5.9071 -5.9071 -5.7976 -5.7976 -4.0776 -4.0776 -3.6832 -3.6832 -3.6183 -3.6183 -2.7823 -2.7823 -2.1428 -2.1428 -1.6605 -1.6605 -0.2428 -0.2428 1.5032 1.5032 2.8012 2.8012 6.2210 6.2210 6.5042 6.5042 7.2537 7.2537 7.9082 7.9082 9.2229 9.2229 9.8424 9.8424 10.4854 10.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.1304-0.0000 ( 3885 PWs) bands (ev): -10.3035 -10.3035 -5.9135 -5.9135 -5.7905 -5.7905 -4.6075 -4.6075 -3.8279 -3.8279 -3.6479 -3.6479 -3.6011 -3.6011 -2.8591 -2.8591 -0.2286 -0.2286 2.1809 2.1809 2.3338 2.3338 2.6339 2.6339 5.5196 5.5196 6.3482 6.3482 6.6178 6.6178 6.9780 6.9780 7.3300 7.3300 10.8529 10.8529 11.4417 11.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1304 0.2353 ( 3892 PWs) bands (ev): -10.2920 -10.2920 -5.9078 -5.9078 -5.7949 -5.7949 -4.5957 -4.5957 -3.7816 -3.7816 -3.6581 -3.6581 -3.5918 -3.5918 -2.7423 -2.7423 -0.2760 -0.2760 1.6454 1.6454 2.3040 2.3040 2.6439 2.6439 5.0062 5.0062 6.5034 6.5034 6.6755 6.6755 7.1290 7.1290 8.1669 8.1669 10.5030 10.5030 11.3724 11.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1304 0.4706 ( 3886 PWs) bands (ev): -10.2689 -10.2689 -5.8971 -5.8971 -5.8041 -5.8041 -4.5738 -4.5738 -3.7473 -3.7473 -3.6515 -3.6515 -3.5528 -3.5528 -2.3527 -2.3527 -0.5653 -0.5653 0.8738 0.8738 1.9287 1.9287 2.7586 2.7586 5.1805 5.1805 6.3321 6.3321 6.6177 6.6177 7.0651 7.0651 8.8770 8.8770 10.0658 10.0658 11.3850 11.3851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1304-0.7060 ( 3892 PWs) bands (ev): -10.2573 -10.2573 -5.8923 -5.8923 -5.8089 -5.8089 -4.5634 -4.5634 -3.7537 -3.7537 -3.6419 -3.6419 -3.5235 -3.5235 -1.9250 -1.9250 -1.0206 -1.0206 0.6119 0.6119 1.7400 1.7400 2.8286 2.8286 5.6519 5.6519 5.9789 5.9789 6.5677 6.5677 7.1310 7.1310 8.2310 8.2310 10.8080 10.8080 11.5174 11.5175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5405-0.0000 ( 3862 PWs) bands (ev): -8.9603 -8.9603 -7.7743 -7.7743 -5.8112 -5.8112 -5.7773 -5.7773 -3.7570 -3.7570 -3.6750 -3.6750 -3.5900 -3.5900 -2.0520 -2.0520 -0.3073 -0.3073 1.8365 1.8365 3.6293 3.6293 4.3498 4.3498 4.7627 4.7627 6.5937 6.5937 7.2719 7.2719 7.8100 7.8100 8.2117 8.2117 9.1761 9.1761 9.9359 9.9360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.5405 0.2353 ( 3869 PWs) bands (ev): -8.9492 -8.9492 -7.7636 -7.7636 -5.8211 -5.8211 -5.7784 -5.7784 -3.7885 -3.7885 -3.7045 -3.7045 -3.5840 -3.5840 -1.7955 -1.7955 -0.1678 -0.1678 1.8349 1.8349 3.3692 3.3692 4.2474 4.2474 4.6686 4.6686 5.6118 5.6118 6.6123 6.6123 7.2794 7.2794 7.9229 7.9229 10.1525 10.1525 10.8493 10.8494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5405 0.4706 ( 3875 PWs) bands (ev): -8.9268 -8.9268 -7.7420 -7.7420 -5.8475 -5.8475 -5.7749 -5.7749 -3.8752 -3.8752 -3.7060 -3.7060 -3.5700 -3.5700 -1.2107 -1.2107 0.1255 0.1255 1.8037 1.8037 2.9021 2.9021 3.8572 3.8572 4.1697 4.1697 4.6188 4.6188 5.6832 5.6832 6.9674 6.9674 7.7191 7.7191 10.7145 10.7145 11.5166 11.5166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5405-0.7060 ( 3888 PWs) bands (ev): -8.9155 -8.9155 -7.7310 -7.7310 -5.8620 -5.8620 -5.7722 -5.7722 -3.9126 -3.9126 -3.7018 -3.7018 -3.5625 -3.5625 -0.8078 -0.8078 0.2111 0.2111 1.8130 1.8130 2.6457 2.6457 3.5813 3.5813 3.6952 3.6952 4.4377 4.4377 5.3812 5.3812 6.9633 6.9633 7.6176 7.6176 10.7646 10.7646 11.8831 11.8831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7705-0.0000 ( 3859 PWs) bands (ev): -8.9200 -8.9200 -7.8333 -7.8333 -5.8073 -5.8073 -5.7700 -5.7700 -3.7513 -3.7513 -3.6736 -3.6736 -3.5923 -3.5923 -2.1640 -2.1640 -0.2475 -0.2475 2.2876 2.2876 3.6897 3.6897 3.9660 3.9660 4.6912 4.6912 6.4221 6.4221 7.1622 7.1622 7.6639 7.6639 8.5434 8.5434 9.0932 9.0932 10.0124 10.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.7705 0.2353 ( 3875 PWs) bands (ev): -8.9091 -8.9091 -7.8227 -7.8227 -5.8189 -5.8189 -5.7697 -5.7697 -3.7847 -3.7847 -3.7038 -3.7038 -3.5866 -3.5866 -1.8985 -1.8985 -0.1299 -0.1299 2.2794 2.2794 3.3997 3.3997 3.9394 3.9394 4.5155 4.5155 5.6737 5.6737 6.5908 6.5908 7.2337 7.2337 7.8221 7.8221 10.1929 10.1929 10.8616 10.8616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7705 0.4706 ( 3877 PWs) bands (ev): -8.8870 -8.8870 -7.8012 -7.8012 -5.8466 -5.8466 -5.7651 -5.7651 -3.8742 -3.8742 -3.7044 -3.7044 -3.5732 -3.5732 -1.2755 -1.2755 0.0581 0.0581 2.2340 2.2340 2.9474 2.9474 3.5407 3.5407 4.2853 4.2853 4.6910 4.6910 5.4846 5.4846 6.9850 6.9850 7.7593 7.7593 10.6002 10.6002 11.0428 11.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7705-0.7060 ( 3892 PWs) bands (ev): -8.8759 -8.8759 -7.7903 -7.7903 -5.8614 -5.8614 -5.7622 -5.7622 -3.9118 -3.9118 -3.7003 -3.7003 -3.5661 -3.5661 -0.7925 -0.7925 -0.0110 -0.0110 2.2548 2.2548 2.7196 2.7196 3.2541 3.2541 4.0175 4.0175 4.6982 4.6982 4.7949 4.7949 7.0757 7.0757 7.7085 7.7085 10.6589 10.6589 10.9981 10.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0004-0.0000 ( 3889 PWs) bands (ev): -9.7529 -9.7529 -6.5664 -6.5664 -5.7969 -5.7969 -5.6308 -5.6308 -3.7481 -3.7481 -3.6608 -3.6608 -3.6004 -3.6004 -2.8514 -2.8514 0.5822 0.5822 2.7216 2.7216 2.9264 2.9264 3.8397 3.8397 5.0289 5.0289 5.7457 5.7457 5.9213 5.9213 6.3774 6.3774 7.7710 7.7710 10.4762 10.4762 11.1664 11.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0004 0.2353 ( 3878 PWs) bands (ev): -9.7419 -9.7419 -6.5587 -6.5587 -5.8069 -5.8069 -5.6242 -5.6242 -3.7656 -3.7656 -3.6866 -3.6866 -3.5962 -3.5962 -2.6180 -2.6180 0.4625 0.4625 2.6352 2.6352 2.8255 2.8255 3.8598 3.8598 4.6285 4.6285 5.3450 5.3450 5.8682 5.8682 6.2988 6.2988 8.4709 8.4709 9.8270 9.8270 11.1965 11.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0004 0.4706 ( 3894 PWs) bands (ev): -9.7198 -9.7198 -6.5431 -6.5431 -5.8276 -5.8276 -5.6109 -5.6109 -3.8243 -3.8243 -3.6834 -3.6834 -3.5881 -3.5881 -2.0053 -2.0053 -0.0866 -0.0866 2.2216 2.2216 2.9766 2.9766 3.8154 3.8154 4.1240 4.1240 5.3293 5.3293 5.5488 5.5488 6.7117 6.7117 7.0964 7.0964 10.2433 10.2433 12.1314 12.1314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9643 0.9643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0004-0.7060 ( 3890 PWs) bands (ev): -9.7086 -9.7086 -6.5352 -6.5352 -5.8382 -5.8382 -5.6043 -5.6043 -3.8512 -3.8512 -3.6765 -3.6765 -3.5839 -3.5839 -1.3178 -1.3178 -0.8176 -0.8176 2.0411 2.0411 3.0062 3.0062 3.8543 3.8543 4.1933 4.1933 5.2795 5.2795 5.5145 5.5145 6.1077 6.1077 7.1658 7.1658 9.8237 9.8237 12.4075 12.4075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.2303-0.0000 ( 3884 PWs) bands (ev): -10.2597 -10.2597 -6.0322 -6.0322 -5.7896 -5.7896 -4.7362 -4.7362 -3.7840 -3.7840 -3.6427 -3.6427 -3.6037 -3.6037 -2.9918 -2.9918 0.1383 0.1383 2.3148 2.3148 2.4650 2.4650 4.2325 4.2325 4.4666 4.4666 5.3030 5.3030 5.9485 5.9485 6.9637 6.9637 7.3188 7.3188 10.6808 10.6808 12.1316 12.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.2303 0.2353 ( 3876 PWs) bands (ev): -10.2488 -10.2488 -6.0289 -6.0289 -5.7946 -5.7946 -4.7197 -4.7197 -3.7364 -3.7364 -3.6217 -3.6217 -3.6009 -3.6009 -2.8873 -2.8873 0.0013 0.0013 1.9055 1.9055 2.1678 2.1678 4.3321 4.3321 4.4853 4.4853 5.0904 5.0904 6.1905 6.1905 7.1129 7.1129 8.1270 8.1270 10.7114 10.7114 11.1781 11.1781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.2303 0.4706 ( 3899 PWs) bands (ev): -10.2266 -10.2266 -6.0228 -6.0228 -5.8053 -5.8053 -4.6916 -4.6916 -3.7358 -3.7358 -3.6066 -3.6066 -3.4960 -3.4960 -2.4774 -2.4774 -0.5986 -0.5986 1.2915 1.2915 1.7226 1.7226 4.4016 4.4016 4.5429 4.5429 5.4620 5.4620 6.7050 6.7050 6.9883 6.9883 8.5664 8.5664 10.1615 10.1615 10.7963 10.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9779 0.9779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.2303-0.7060 ( 3898 PWs) bands (ev): -10.2154 -10.2154 -6.0199 -6.0199 -5.8108 -5.8108 -4.6794 -4.6794 -3.7476 -3.7476 -3.6058 -3.6058 -3.4420 -3.4420 -1.8696 -1.8696 -1.3713 -1.3713 1.1191 1.1191 1.5368 1.5368 4.4096 4.4096 4.6054 4.6054 5.7728 5.7728 7.0152 7.0152 7.4305 7.4305 7.5155 7.5155 9.7495 9.7495 11.4715 11.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1493 0.0000 ( 3892 PWs) bands (ev): -10.4338 -10.4338 -5.9777 -5.9777 -5.7870 -5.7870 -4.2268 -4.2268 -3.8381 -3.8381 -3.6418 -3.6418 -3.6010 -3.6010 -1.7492 -1.7492 -1.7162 -1.7162 2.1412 2.1412 2.3054 2.3054 4.0699 4.0699 5.0191 5.0191 5.3371 5.3371 6.1929 6.1929 6.5091 6.5091 7.9046 7.9046 10.9172 10.9172 11.2781 11.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1493 0.2353 ( 3888 PWs) bands (ev): -10.4227 -10.4227 -5.9735 -5.9735 -5.7897 -5.7897 -4.2164 -4.2164 -3.6700 -3.6700 -3.6496 -3.6496 -3.6072 -3.6072 -1.7621 -1.7621 -1.7121 -1.7121 1.4823 1.4823 2.0278 2.0278 3.8222 3.8222 5.0043 5.0043 6.1035 6.1035 6.5632 6.5632 6.8653 6.8653 7.8899 7.8899 11.2148 11.2148 11.3498 11.3498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1493 0.4706 ( 3895 PWs) bands (ev): -10.4004 -10.4004 -5.9661 -5.9661 -5.7956 -5.7956 -4.2058 -4.2058 -3.6716 -3.6716 -3.6132 -3.6132 -3.1835 -3.1835 -1.8702 -1.8702 -1.6984 -1.6984 0.3189 0.3189 1.5762 1.5762 3.7971 3.7971 5.1885 5.1885 6.6724 6.6724 7.0545 7.0545 7.3488 7.3488 8.6816 8.6816 10.5406 10.5406 11.0249 11.0249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1493-0.7060 ( 3896 PWs) bands (ev): -10.3892 -10.3892 -5.9629 -5.9629 -5.7989 -5.7989 -4.2027 -4.2027 -3.6837 -3.6837 -3.6144 -3.6144 -2.7163 -2.7163 -2.1114 -2.1114 -1.6905 -1.6905 -0.2217 -0.2217 1.3884 1.3884 3.8250 3.8250 5.2739 5.2739 6.8603 6.8603 7.0948 7.0948 7.8970 7.8970 9.5148 9.5148 9.7534 9.7534 10.5335 10.5337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0807-0.0000 ( 3892 PWs) bands (ev): -10.2734 -10.2734 -5.9941 -5.9941 -5.7899 -5.7899 -4.7014 -4.7014 -3.7941 -3.7941 -3.6440 -3.6440 -3.6058 -3.6058 -2.9542 -2.9542 0.0394 0.0394 2.2698 2.2698 2.4234 2.4234 3.3289 3.3289 5.2647 5.2647 5.6154 5.6154 6.1240 6.1240 6.9235 6.9235 7.3202 7.3202 10.7955 10.7955 11.9186 11.9187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0807 0.2353 ( 3886 PWs) bands (ev): -10.2623 -10.2623 -5.9901 -5.9901 -5.7948 -5.7948 -4.6865 -4.6865 -3.7458 -3.7458 -3.6390 -3.6390 -3.5950 -3.5950 -2.8458 -2.8458 -0.0739 -0.0739 1.8112 1.8112 2.2362 2.2362 3.3586 3.3586 4.9935 4.9935 5.6340 5.6340 6.3394 6.3394 7.1102 7.1102 8.1287 8.1287 10.5705 10.5705 11.4548 11.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0807 0.4706 ( 3890 PWs) bands (ev): -10.2398 -10.2398 -5.9826 -5.9826 -5.8052 -5.8052 -4.6606 -4.6606 -3.7380 -3.7380 -3.6196 -3.6196 -3.5124 -3.5124 -2.4400 -2.4400 -0.5963 -0.5963 1.1843 1.1843 1.7910 1.7910 3.4567 3.4567 5.1807 5.1807 5.7582 5.7582 6.7009 6.7009 6.9856 6.9856 8.6086 8.6086 10.1148 10.1148 10.9716 10.9716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0807-0.7060 ( 3884 PWs) bands (ev): -10.2285 -10.2285 -5.9791 -5.9791 -5.8107 -5.8107 -4.6492 -4.6492 -3.7492 -3.7492 -3.6163 -3.6163 -3.4635 -3.4635 -1.8871 -1.8871 -1.2831 -1.2831 0.9994 0.9994 1.5974 1.5974 3.5131 3.5131 5.3870 5.3870 5.8294 5.8294 6.8786 6.8786 7.3737 7.3737 7.5873 7.5873 10.1123 10.1123 11.5553 11.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3106-0.0000 ( 3873 PWs) bands (ev): -9.7798 -9.7798 -6.4678 -6.4678 -5.7992 -5.7992 -5.6736 -5.6736 -3.7686 -3.7686 -3.6649 -3.6649 -3.5971 -3.5971 -2.7130 -2.7130 0.5327 0.5327 1.8414 1.8414 2.8604 2.8604 4.3616 4.3616 5.1569 5.1569 5.8742 5.8742 6.3155 6.3155 6.5758 6.5758 7.5811 7.5811 10.4211 10.4211 11.3656 11.3656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3106 0.2353 ( 3875 PWs) bands (ev): -9.7686 -9.7686 -6.4594 -6.4594 -5.8087 -5.8087 -5.6674 -5.6674 -3.7790 -3.7790 -3.6932 -3.6932 -3.5902 -3.5902 -2.4947 -2.4947 0.4413 0.4413 1.9226 1.9226 2.6324 2.6324 4.3597 4.3597 4.8339 4.8339 5.2286 5.2286 5.9181 5.9181 6.7642 6.7642 8.4837 8.4837 9.5816 9.5816 11.6188 11.6188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3638 0.3638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3106 0.4706 ( 3888 PWs) bands (ev): -9.7460 -9.7460 -6.4427 -6.4427 -5.8288 -5.8288 -5.6548 -5.6548 -3.8279 -3.8279 -3.6968 -3.6968 -3.5783 -3.5783 -1.9200 -1.9200 -0.0195 -0.0195 2.0711 2.0711 2.2838 2.2838 3.9523 3.9523 4.4898 4.4898 5.0982 5.0982 5.7977 5.7977 6.7180 6.7180 7.2097 7.2097 10.6494 10.6494 12.2371 12.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9445 0.9445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3106-0.7060 ( 3890 PWs) bands (ev): -9.7346 -9.7346 -6.4342 -6.4342 -5.8393 -5.8393 -5.6486 -5.6486 -3.8535 -3.8535 -3.6908 -3.6908 -3.5724 -3.5724 -1.3446 -1.3446 -0.6101 -0.6101 2.0809 2.0809 2.1710 2.1710 4.0429 4.0429 4.3417 4.3417 4.9806 4.9806 5.8381 5.8381 6.3000 6.3000 6.9213 6.9213 10.6313 10.6313 12.7356 12.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7566 ev ! total energy = -177.79535626 Ry Harris-Foulkes estimate = -177.79535626 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.08083008 Ry hartree contribution = 40.10176292 Ry xc contribution = -57.47336603 Ry ewald contribution = -114.34278950 Ry smearing contrib. (-TS) = -0.00013358 Ry convergence has been achieved in 8 iterations Writing output data file TlSbSe2.save init_run : 3.20s CPU 3.34s WALL ( 1 calls) electrons : 87.50s CPU 88.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.92s CPU 3.00s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 73.88s CPU 75.15s WALL ( 9 calls) sum_band : 13.12s CPU 13.24s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.46s CPU 0.48s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 1900 calls) cegterg : 71.55s CPU 72.43s WALL ( 900 calls) Called by sum_band: sum_band:bec : 1.97s CPU 1.97s WALL ( 900 calls) addusdens : 0.35s CPU 0.36s WALL ( 9 calls) Called by *egterg: h_psi : 55.44s CPU 56.05s WALL ( 3722 calls) s_psi : 1.85s CPU 1.84s WALL ( 3722 calls) g_psi : 0.08s CPU 0.08s WALL ( 2722 calls) cdiaghg : 12.74s CPU 13.06s WALL ( 3522 calls) cegterg:over : 1.36s CPU 1.30s WALL ( 2722 calls) cegterg:upda : 1.10s CPU 1.10s WALL ( 2722 calls) cegterg:last : 0.44s CPU 0.43s WALL ( 900 calls) cdiaghg:chol : 0.74s CPU 0.77s WALL ( 3522 calls) cdiaghg:inve : 0.32s CPU 0.34s WALL ( 3522 calls) cdiaghg:para : 0.82s CPU 0.76s WALL ( 7044 calls) Called by h_psi: h_psi:vloc : 51.97s CPU 52.50s WALL ( 3722 calls) h_psi:vnl : 3.39s CPU 3.47s WALL ( 3722 calls) add_vuspsi : 1.69s CPU 1.69s WALL ( 3722 calls) General routines calbec : 2.22s CPU 2.27s WALL ( 4622 calls) fft : 0.07s CPU 0.08s WALL ( 273 calls) ffts : 0.00s CPU 0.02s WALL ( 72 calls) fftw : 58.39s CPU 58.72s WALL ( 439056 calls) interpolate : 0.01s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 15.35s CPU 15.39s WALL ( 439401 calls) PWSCF : 1m36.02s CPU 1m41.50s WALL This run was terminated on: 21:13:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=