Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:46:34 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 96 58 17 2734 1300 206 Max 97 59 18 2736 1315 207 Sum 3469 2117 623 98443 47059 7425 bravais-lattice index = 14 lattice parameter (alat) = 10.6774 a.u. unit-cell volume = 768.3095 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 10.677362 celldm(2)= 1.000000 celldm(3)= 0.645780 celldm(4)= 0.101837 celldm(5)= 0.101837 celldm(6)= -0.144912 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.144912 0.989445 0.000000 ) a(3) = ( 0.065764 0.076097 0.637900 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.146457 -0.120566 ) b(2) = ( 0.000000 1.010668 -0.120566 ) b(3) = ( 0.000000 0.000000 1.567643 ) 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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) Mg 10.00 24.30500 Mg( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 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 0.1959554), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.3919108), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.5878662), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.7838216), wk = 0.0050000 k( 6) = ( 0.0000000 0.2021336 -0.0241132), wk = 0.0100000 k( 7) = ( 0.0000000 0.2021336 0.1718422), wk = 0.0100000 k( 8) = ( 0.0000000 0.2021336 0.3677976), wk = 0.0100000 k( 9) = ( 0.0000000 0.2021336 0.5637530), wk = 0.0100000 k( 10) = ( 0.0000000 0.2021336 -0.8079349), wk = 0.0100000 k( 11) = ( 0.0000000 0.2021336 -0.6119795), wk = 0.0100000 k( 12) = ( 0.0000000 0.2021336 -0.4160241), wk = 0.0100000 k( 13) = ( 0.0000000 0.2021336 -0.2200686), wk = 0.0100000 k( 14) = ( 0.0000000 0.4042672 -0.0482265), wk = 0.0100000 k( 15) = ( 0.0000000 0.4042672 0.1477289), wk = 0.0100000 k( 16) = ( 0.0000000 0.4042672 0.3436844), wk = 0.0100000 k( 17) = ( 0.0000000 0.4042672 0.5396398), wk = 0.0100000 k( 18) = ( 0.0000000 0.4042672 -0.8320481), wk = 0.0100000 k( 19) = ( 0.0000000 0.4042672 -0.6360927), wk = 0.0100000 k( 20) = ( 0.0000000 0.4042672 -0.4401373), wk = 0.0100000 k( 21) = ( 0.0000000 0.4042672 -0.2441819), wk = 0.0100000 k( 22) = ( 0.2000000 0.0292915 -0.0241132), wk = 0.0100000 k( 23) = ( 0.2000000 0.0292915 0.1718422), wk = 0.0100000 k( 24) = ( 0.2000000 0.0292915 0.3677976), wk = 0.0100000 k( 25) = ( 0.2000000 0.0292915 0.5637530), wk = 0.0100000 k( 26) = ( 0.2000000 0.0292915 -0.8079349), wk = 0.0100000 k( 27) = ( 0.2000000 0.0292915 -0.6119795), wk = 0.0100000 k( 28) = ( 0.2000000 0.0292915 -0.4160241), wk = 0.0100000 k( 29) = ( 0.2000000 0.0292915 -0.2200686), wk = 0.0100000 k( 30) = ( 0.2000000 0.2314251 -0.0482265), wk = 0.0100000 k( 31) = ( 0.2000000 0.2314251 0.1477289), wk = 0.0100000 k( 32) = ( 0.2000000 0.2314251 0.3436844), wk = 0.0100000 k( 33) = ( 0.2000000 0.2314251 0.5396398), wk = 0.0100000 k( 34) = ( 0.2000000 0.2314251 -0.8320481), wk = 0.0100000 k( 35) = ( 0.2000000 0.2314251 -0.6360927), wk = 0.0100000 k( 36) = ( 0.2000000 0.2314251 -0.4401373), wk = 0.0100000 k( 37) = ( 0.2000000 0.2314251 -0.2441819), wk = 0.0100000 k( 38) = ( 0.2000000 0.4335587 -0.0723397), wk = 0.0100000 k( 39) = ( 0.2000000 0.4335587 0.1236157), wk = 0.0100000 k( 40) = ( 0.2000000 0.4335587 0.3195711), wk = 0.0100000 k( 41) = ( 0.2000000 0.4335587 0.5155265), wk = 0.0100000 k( 42) = ( 0.2000000 0.4335587 -0.8561613), wk = 0.0100000 k( 43) = ( 0.2000000 0.4335587 -0.6602059), wk = 0.0100000 k( 44) = ( 0.2000000 0.4335587 -0.4642505), wk = 0.0100000 k( 45) = ( 0.2000000 0.4335587 -0.2682951), wk = 0.0100000 k( 46) = ( 0.2000000 -0.3749757 0.0241132), wk = 0.0100000 k( 47) = ( 0.2000000 -0.3749757 0.2200686), wk = 0.0100000 k( 48) = ( 0.2000000 -0.3749757 0.4160241), wk = 0.0100000 k( 49) = ( 0.2000000 -0.3749757 0.6119795), wk = 0.0100000 k( 50) = ( 0.2000000 -0.3749757 -0.7597084), wk = 0.0100000 k( 51) = ( 0.2000000 -0.3749757 -0.5637530), wk = 0.0100000 k( 52) = ( 0.2000000 -0.3749757 -0.3677976), wk = 0.0100000 k( 53) = ( 0.2000000 -0.3749757 -0.1718422), wk = 0.0100000 k( 54) = ( 0.2000000 -0.1728421 0.0000000), wk = 0.0100000 k( 55) = ( 0.2000000 -0.1728421 0.1959554), wk = 0.0100000 k( 56) = ( 0.2000000 -0.1728421 0.3919108), wk = 0.0100000 k( 57) = ( 0.2000000 -0.1728421 0.5878662), wk = 0.0100000 k( 58) = ( 0.2000000 -0.1728421 -0.7838216), wk = 0.0100000 k( 59) = ( 0.2000000 -0.1728421 -0.5878662), wk = 0.0100000 k( 60) = ( 0.2000000 -0.1728421 -0.3919108), wk = 0.0100000 k( 61) = ( 0.2000000 -0.1728421 -0.1959554), wk = 0.0100000 k( 62) = ( 0.4000000 0.0585830 -0.0482265), wk = 0.0100000 k( 63) = ( 0.4000000 0.0585830 0.1477289), wk = 0.0100000 k( 64) = ( 0.4000000 0.0585830 0.3436844), wk = 0.0100000 k( 65) = ( 0.4000000 0.0585830 0.5396398), wk = 0.0100000 k( 66) = ( 0.4000000 0.0585830 -0.8320481), wk = 0.0100000 k( 67) = ( 0.4000000 0.0585830 -0.6360927), wk = 0.0100000 k( 68) = ( 0.4000000 0.0585830 -0.4401373), wk = 0.0100000 k( 69) = ( 0.4000000 0.0585830 -0.2441819), wk = 0.0100000 k( 70) = ( 0.4000000 0.2607166 -0.0723397), wk = 0.0100000 k( 71) = ( 0.4000000 0.2607166 0.1236157), wk = 0.0100000 k( 72) = ( 0.4000000 0.2607166 0.3195711), wk = 0.0100000 k( 73) = ( 0.4000000 0.2607166 0.5155265), wk = 0.0100000 k( 74) = ( 0.4000000 0.2607166 -0.8561613), wk = 0.0100000 k( 75) = ( 0.4000000 0.2607166 -0.6602059), wk = 0.0100000 k( 76) = ( 0.4000000 0.2607166 -0.4642505), wk = 0.0100000 k( 77) = ( 0.4000000 0.2607166 -0.2682951), wk = 0.0100000 k( 78) = ( 0.4000000 0.4628502 -0.0964529), wk = 0.0100000 k( 79) = ( 0.4000000 0.4628502 0.0995025), wk = 0.0100000 k( 80) = ( 0.4000000 0.4628502 0.2954579), wk = 0.0100000 k( 81) = ( 0.4000000 0.4628502 0.4914133), wk = 0.0100000 k( 82) = ( 0.4000000 0.4628502 -0.8802746), wk = 0.0100000 k( 83) = ( 0.4000000 0.4628502 -0.6843192), wk = 0.0100000 k( 84) = ( 0.4000000 0.4628502 -0.4883638), wk = 0.0100000 k( 85) = ( 0.4000000 0.4628502 -0.2924083), wk = 0.0100000 k( 86) = ( 0.4000000 -0.3456842 0.0000000), wk = 0.0100000 k( 87) = ( 0.4000000 -0.3456842 0.1959554), wk = 0.0100000 k( 88) = ( 0.4000000 -0.3456842 0.3919108), wk = 0.0100000 k( 89) = ( 0.4000000 -0.3456842 0.5878662), wk = 0.0100000 k( 90) = ( 0.4000000 -0.3456842 -0.7838216), wk = 0.0100000 k( 91) = ( 0.4000000 -0.3456842 -0.5878662), wk = 0.0100000 k( 92) = ( 0.4000000 -0.3456842 -0.3919108), wk = 0.0100000 k( 93) = ( 0.4000000 -0.3456842 -0.1959554), wk = 0.0100000 k( 94) = ( 0.4000000 -0.1435506 -0.0241132), wk = 0.0100000 k( 95) = ( 0.4000000 -0.1435506 0.1718422), wk = 0.0100000 k( 96) = ( 0.4000000 -0.1435506 0.3677976), wk = 0.0100000 k( 97) = ( 0.4000000 -0.1435506 0.5637530), wk = 0.0100000 k( 98) = ( 0.4000000 -0.1435506 -0.8079349), wk = 0.0100000 k( 99) = ( 0.4000000 -0.1435506 -0.6119795), wk = 0.0100000 k( 100) = ( 0.4000000 -0.1435506 -0.4160241), wk = 0.0100000 k( 101) = ( 0.4000000 -0.1435506 -0.2200686), 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: 98443 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 47059 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 336, 48) NL pseudopotentials 0.30 Mb ( 168, 118) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2735) G-vector shells 0.02 Mb ( 2646) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 336, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.17 Mb ( 118, 2, 48) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 39.99902, renormalised to 40.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 68.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 19.1 secs total energy = -265.44822779 Ry Harris-Foulkes estimate = -266.16597885 Ry estimated scf accuracy < 1.04119683 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 3.2 total cpu time spent up to now is 31.0 secs total energy = -265.70663106 Ry Harris-Foulkes estimate = -266.03916293 Ry estimated scf accuracy < 0.62885400 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.4 total cpu time spent up to now is 42.0 secs total energy = -265.83076069 Ry Harris-Foulkes estimate = -265.83380317 Ry estimated scf accuracy < 0.00884634 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 7.0 total cpu time spent up to now is 58.9 secs total energy = -265.85181427 Ry Harris-Foulkes estimate = -265.85470914 Ry estimated scf accuracy < 0.00730352 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 3.0 total cpu time spent up to now is 68.3 secs total energy = -265.85161545 Ry Harris-Foulkes estimate = -265.85232150 Ry estimated scf accuracy < 0.00125275 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-06, avg # of iterations = 3.8 total cpu time spent up to now is 81.1 secs total energy = -265.85251120 Ry Harris-Foulkes estimate = -265.85288769 Ry estimated scf accuracy < 0.00085334 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 3.0 total cpu time spent up to now is 90.5 secs total energy = -265.85250354 Ry Harris-Foulkes estimate = -265.85257164 Ry estimated scf accuracy < 0.00013960 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 101.9 secs total energy = -265.85261889 Ry Harris-Foulkes estimate = -265.85264089 Ry estimated scf accuracy < 0.00005549 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 1.4 total cpu time spent up to now is 110.3 secs total energy = -265.85261534 Ry Harris-Foulkes estimate = -265.85262152 Ry estimated scf accuracy < 0.00001401 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 3.0 total cpu time spent up to now is 121.5 secs total energy = -265.85262395 Ry Harris-Foulkes estimate = -265.85262453 Ry estimated scf accuracy < 0.00000193 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 1.3 total cpu time spent up to now is 129.7 secs total energy = -265.85262364 Ry Harris-Foulkes estimate = -265.85262401 Ry estimated scf accuracy < 0.00000080 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 140.7 secs total energy = -265.85262394 Ry Harris-Foulkes estimate = -265.85262395 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-11, avg # of iterations = 3.2 total cpu time spent up to now is 149.9 secs total energy = -265.85262394 Ry Harris-Foulkes estimate = -265.85262394 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-11, avg # of iterations = 2.5 total cpu time spent up to now is 159.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5883 PWs) bands (ev): -72.4530 -72.4530 -39.3990 -39.3990 -39.1224 -39.1224 -39.0959 -39.0959 -20.3969 -20.3969 -20.3328 -20.3328 -12.1276 -12.1276 -11.8781 -11.8781 -7.4351 -7.4351 -7.2435 -7.2435 -5.0335 -5.0335 -4.6621 -4.6621 -1.3925 -1.3925 -1.0519 -1.0519 -0.9069 -0.9069 0.2120 0.2120 0.2559 0.2559 0.3646 0.3646 0.4476 0.4476 0.5509 0.5509 6.1214 6.1214 8.3729 8.3729 8.9622 8.9622 8.9850 8.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1960 ( 5877 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1226 -39.1226 -39.0960 -39.0960 -20.3908 -20.3908 -20.3284 -20.3284 -12.1029 -12.1029 -11.8501 -11.8501 -7.4326 -7.4326 -7.2453 -7.2453 -4.9938 -4.9938 -4.6367 -4.6367 -1.4314 -1.4314 -1.1483 -1.1483 -0.8788 -0.8788 -0.0349 -0.0349 0.1475 0.1475 0.2306 0.2306 0.3541 0.3541 0.4521 0.4521 6.5222 6.5222 8.6111 8.6111 9.1775 9.1775 9.5533 9.5533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3919 ( 5871 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3760 -20.3760 -20.3180 -20.3180 -12.0419 -12.0419 -11.7813 -11.7813 -7.4272 -7.4272 -7.2471 -7.2471 -4.8966 -4.8966 -4.5737 -4.5737 -1.5177 -1.5177 -1.3255 -1.3255 -0.8680 -0.8680 -0.6934 -0.6934 -0.4314 -0.4314 0.1117 0.1117 0.3298 0.3298 0.4111 0.4111 7.4362 7.4362 9.2558 9.2558 9.6393 9.6393 9.8435 9.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5879 ( 5863 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3612 -20.3612 -20.3075 -20.3075 -11.9789 -11.9789 -11.7105 -11.7105 -7.4230 -7.4230 -7.2448 -7.2448 -4.7987 -4.7987 -4.5084 -4.5084 -1.5933 -1.5933 -1.4798 -1.4798 -1.2613 -1.2613 -0.9878 -0.9878 -0.8385 -0.8385 0.0205 0.0205 0.3013 0.3013 0.3901 0.3901 8.4984 8.4984 9.1458 9.1458 10.0919 10.0919 10.3521 10.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7838 ( 5852 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3550 -20.3550 -20.3031 -20.3031 -11.9522 -11.9522 -11.6807 -11.6807 -7.4217 -7.4217 -7.2425 -7.2425 -4.7585 -4.7585 -4.4805 -4.4805 -1.6218 -1.6218 -1.5308 -1.5308 -1.4803 -1.4803 -1.1767 -1.1767 -0.8571 -0.8571 -0.0161 -0.0161 0.2874 0.2874 0.3820 0.3820 8.8892 8.8892 9.2363 9.2363 10.2639 10.2639 10.3561 10.3561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2021-0.0241 ( 5877 PWs) bands (ev): -72.4530 -72.4530 -39.3989 -39.3989 -39.1224 -39.1224 -39.0959 -39.0959 -20.3904 -20.3904 -20.3382 -20.3382 -12.1256 -12.1256 -11.9027 -11.9027 -7.4010 -7.4010 -7.2470 -7.2470 -4.9612 -4.9612 -4.6405 -4.6405 -1.3586 -1.3586 -1.0728 -1.0728 -0.9035 -0.9035 0.0440 0.0440 0.1913 0.1913 0.2798 0.2798 0.4370 0.4370 0.4981 0.4981 6.5356 6.5356 8.5523 8.5523 9.0091 9.0091 9.2214 9.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2021 0.1718 ( 5882 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3856 -20.3856 -20.3331 -20.3331 -12.0871 -12.0871 -11.8744 -11.8744 -7.4166 -7.4166 -7.2666 -7.2666 -4.9687 -4.9687 -4.6265 -4.6265 -1.3752 -1.3752 -1.1288 -1.1288 -0.8445 -0.8445 0.0148 0.0148 0.1041 0.1041 0.2019 0.2019 0.2374 0.2374 0.3532 0.3532 6.8011 6.8011 8.7318 8.7318 9.3246 9.3246 9.5555 9.5555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2021 0.3678 ( 5866 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3718 -20.3718 -20.3221 -20.3221 -12.0135 -12.0135 -11.8038 -11.8038 -7.4287 -7.4287 -7.2854 -7.2854 -4.9196 -4.9196 -4.5782 -4.5782 -1.5064 -1.5064 -1.2646 -1.2646 -0.8315 -0.8315 -0.5895 -0.5895 -0.3903 -0.3903 0.1164 0.1164 0.2516 0.2516 0.3642 0.3642 7.5298 7.5298 9.1270 9.1270 9.7150 9.7150 9.9779 9.9779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2021 0.5638 ( 5876 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3571 -20.3571 -20.3116 -20.3116 -11.9467 -11.9467 -11.7306 -11.7306 -7.4314 -7.4314 -7.2887 -7.2887 -4.8471 -4.8471 -4.5216 -4.5216 -1.6534 -1.6534 -1.4186 -1.4186 -1.2286 -1.2286 -0.9102 -0.9102 -0.6839 -0.6839 0.0762 0.0762 0.2555 0.2555 0.3794 0.3794 8.4108 8.4108 9.0803 9.0803 10.0755 10.0755 10.2521 10.2521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2021-0.8079 ( 5864 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3502 -20.3502 -20.3078 -20.3078 -11.9272 -11.9272 -11.7005 -11.7005 -7.4220 -7.4220 -7.2734 -7.2734 -4.7907 -4.7907 -4.4881 -4.4881 -1.7257 -1.7257 -1.5966 -1.5966 -1.3649 -1.3649 -1.0977 -1.0977 -0.7020 -0.7020 0.0631 0.0631 0.2434 0.2434 0.3603 0.3603 8.7352 8.7352 9.5178 9.5178 9.7431 9.7431 10.1536 10.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2021-0.6120 ( 5861 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3551 -20.3551 -20.3129 -20.3129 -11.9676 -11.9676 -11.7326 -11.7326 -7.4046 -7.4046 -7.2532 -7.2532 -4.7752 -4.7752 -4.5016 -4.5016 -1.6970 -1.6970 -1.5705 -1.5705 -1.2184 -1.2184 -0.9616 -0.9616 -0.6896 -0.6896 0.0811 0.0811 0.2444 0.2444 0.3254 0.3254 8.7848 8.7848 9.0004 9.0004 10.1231 10.1231 10.4371 10.4371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2021-0.4160 ( 5882 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3689 -20.3689 -20.3240 -20.3240 -12.0428 -12.0428 -11.8054 -11.8054 -7.3908 -7.3908 -7.2400 -7.2400 -4.8169 -4.8169 -4.5553 -4.5553 -1.5991 -1.5991 -1.3999 -1.3999 -0.9196 -0.9196 -0.6417 -0.6417 -0.4148 -0.4148 0.1309 0.1309 0.2507 0.2507 0.3233 0.3233 7.8763 7.8763 9.2421 9.2421 9.7523 9.7523 10.3105 10.3106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2021-0.2201 ( 5878 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3836 -20.3836 -20.3344 -20.3344 -12.1077 -12.1077 -11.8747 -11.8747 -7.3898 -7.3898 -7.2374 -7.2374 -4.8972 -4.8972 -4.6122 -4.6122 -1.4635 -1.4635 -1.2007 -1.2007 -0.8805 -0.8805 -0.1871 -0.1871 0.1075 0.1075 0.2235 0.2235 0.2706 0.2706 0.3994 0.3994 6.9889 6.9889 8.8244 8.8244 9.4430 9.4430 9.6095 9.6096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4043-0.0482 ( 5893 PWs) bands (ev): -72.4530 -72.4530 -39.3990 -39.3990 -39.1224 -39.1224 -39.0959 -39.0959 -20.3744 -20.3744 -20.3526 -20.3526 -12.1192 -12.1192 -11.9452 -11.9452 -7.3317 -7.3317 -7.2678 -7.2678 -4.8309 -4.8309 -4.6090 -4.6090 -1.2620 -1.2620 -1.1421 -1.1421 -0.8848 -0.8848 -0.3272 -0.3272 0.1174 0.1174 0.1718 0.1718 0.4098 0.4098 0.4672 0.4672 7.4396 7.4396 8.2625 8.2625 9.4441 9.4441 9.8146 9.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4043 0.1477 ( 5880 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3704 -20.3704 -20.3467 -20.3467 -12.0768 -12.0768 -11.9190 -11.9190 -7.3486 -7.3486 -7.2877 -7.2877 -4.8546 -4.8546 -4.5956 -4.5956 -1.3263 -1.3263 -1.2206 -1.2206 -0.8049 -0.8049 -0.2080 -0.2080 0.0578 0.0578 0.1138 0.1138 0.2098 0.2098 0.2511 0.2511 7.6467 7.6467 8.6487 8.6487 9.7211 9.7211 9.9873 9.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4043 0.3437 ( 5878 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3582 -20.3582 -20.3346 -20.3346 -11.9862 -11.9862 -11.8524 -11.8524 -7.3770 -7.3770 -7.3179 -7.3179 -4.8602 -4.8602 -4.5610 -4.5610 -1.5311 -1.5311 -1.3912 -1.3912 -0.7690 -0.7690 -0.4829 -0.4829 -0.2426 -0.2426 -0.0303 -0.0303 0.1186 0.1186 0.2730 0.2730 8.1389 8.1389 9.1060 9.1060 9.9261 9.9261 10.3390 10.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4043 0.5396 ( 5863 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3447 -20.3447 -20.3234 -20.3234 -11.8991 -11.8991 -11.7814 -11.7814 -7.4021 -7.4021 -7.3397 -7.3397 -4.8518 -4.8518 -4.5259 -4.5259 -1.7221 -1.7221 -1.5952 -1.5952 -1.0268 -1.0268 -0.8643 -0.8643 -0.4071 -0.4071 0.0353 0.0353 0.1820 0.1820 0.3423 0.3423 8.5638 8.5638 8.8837 8.8837 10.0243 10.0243 10.2233 10.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4043-0.8320 ( 5877 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3380 -20.3380 -20.3197 -20.3197 -11.8701 -11.8701 -11.7490 -11.7490 -7.4084 -7.4084 -7.3374 -7.3374 -4.8350 -4.8350 -4.5059 -4.5059 -1.7954 -1.7954 -1.7294 -1.7294 -1.1740 -1.1740 -1.0012 -1.0012 -0.4269 -0.4269 0.0419 0.0419 0.2280 0.2280 0.3532 0.3532 8.6245 8.6245 8.9275 8.9275 9.9624 9.9624 10.2847 10.2848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4043-0.6361 ( 5868 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3421 -20.3421 -20.3256 -20.3256 -11.9171 -11.9171 -11.7776 -11.7776 -7.3902 -7.3902 -7.3132 -7.3132 -4.8115 -4.8115 -4.5108 -4.5108 -1.7174 -1.7174 -1.6802 -1.6802 -1.0752 -1.0752 -0.8763 -0.8763 -0.4213 -0.4213 0.0378 0.0378 0.2118 0.2118 0.2769 0.2769 8.6996 8.6996 9.1240 9.1240 10.0010 10.0010 10.2965 10.2965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4043-0.4401 ( 5875 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3544 -20.3544 -20.3377 -20.3377 -12.0093 -12.0093 -11.8482 -11.8482 -7.3590 -7.3590 -7.2849 -7.2849 -4.7955 -4.7955 -4.5453 -4.5453 -1.5641 -1.5641 -1.4877 -1.4877 -0.8589 -0.8589 -0.4934 -0.4934 -0.3217 -0.3217 0.0289 0.0289 0.1562 0.1562 0.2266 0.2266 8.6134 8.6134 8.8628 8.8628 10.0130 10.0130 10.7399 10.7400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4043-0.2442 ( 5879 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3678 -20.3678 -20.3489 -20.3489 -12.0918 -12.0918 -11.9168 -11.9168 -7.3351 -7.3351 -7.2672 -7.2672 -4.8035 -4.8035 -4.5889 -4.5889 -1.3910 -1.3910 -1.2673 -1.2673 -0.8280 -0.8280 -0.3336 -0.3336 0.0925 0.0925 0.1304 0.1304 0.1847 0.1847 0.3060 0.3060 7.8683 7.8683 8.5217 8.5217 9.7889 9.7889 10.2359 10.2361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0293-0.0241 ( 5877 PWs) bands (ev): -72.4530 -72.4530 -39.3989 -39.3989 -39.1224 -39.1224 -39.0959 -39.0959 -20.3904 -20.3904 -20.3382 -20.3382 -12.1256 -12.1256 -11.9027 -11.9027 -7.4010 -7.4010 -7.2470 -7.2470 -4.9612 -4.9612 -4.6405 -4.6405 -1.3586 -1.3586 -1.0728 -1.0728 -0.9035 -0.9035 0.0440 0.0440 0.1913 0.1913 0.2798 0.2798 0.4370 0.4370 0.4981 0.4981 6.5356 6.5356 8.5523 8.5523 9.0091 9.0091 9.2214 9.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0293 0.1718 ( 5882 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3856 -20.3856 -20.3331 -20.3331 -12.0871 -12.0871 -11.8744 -11.8744 -7.4166 -7.4166 -7.2666 -7.2666 -4.9687 -4.9687 -4.6265 -4.6265 -1.3752 -1.3752 -1.1288 -1.1288 -0.8445 -0.8445 0.0148 0.0148 0.1041 0.1041 0.2019 0.2019 0.2374 0.2374 0.3532 0.3532 6.8011 6.8011 8.7318 8.7318 9.3246 9.3246 9.5555 9.5555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0293 0.3678 ( 5866 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3718 -20.3718 -20.3221 -20.3221 -12.0135 -12.0135 -11.8038 -11.8038 -7.4287 -7.4287 -7.2854 -7.2854 -4.9196 -4.9196 -4.5782 -4.5782 -1.5064 -1.5064 -1.2646 -1.2646 -0.8315 -0.8315 -0.5895 -0.5895 -0.3903 -0.3903 0.1164 0.1164 0.2516 0.2516 0.3642 0.3642 7.5298 7.5298 9.1270 9.1270 9.7150 9.7150 9.9779 9.9779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0293 0.5638 ( 5876 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3571 -20.3571 -20.3116 -20.3116 -11.9467 -11.9467 -11.7306 -11.7306 -7.4314 -7.4314 -7.2887 -7.2887 -4.8471 -4.8471 -4.5216 -4.5216 -1.6534 -1.6534 -1.4186 -1.4186 -1.2286 -1.2286 -0.9102 -0.9102 -0.6839 -0.6839 0.0762 0.0762 0.2555 0.2555 0.3794 0.3794 8.4108 8.4108 9.0803 9.0803 10.0755 10.0755 10.2521 10.2521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0293-0.8079 ( 5864 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3502 -20.3502 -20.3078 -20.3078 -11.9272 -11.9272 -11.7005 -11.7005 -7.4220 -7.4220 -7.2734 -7.2734 -4.7907 -4.7907 -4.4881 -4.4881 -1.7257 -1.7257 -1.5966 -1.5966 -1.3649 -1.3649 -1.0977 -1.0977 -0.7020 -0.7020 0.0631 0.0631 0.2434 0.2434 0.3603 0.3603 8.7352 8.7352 9.5178 9.5178 9.7431 9.7431 10.1536 10.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0293-0.6120 ( 5861 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3551 -20.3551 -20.3129 -20.3129 -11.9676 -11.9676 -11.7326 -11.7326 -7.4046 -7.4046 -7.2532 -7.2532 -4.7752 -4.7752 -4.5016 -4.5016 -1.6970 -1.6970 -1.5705 -1.5705 -1.2184 -1.2184 -0.9616 -0.9616 -0.6896 -0.6896 0.0811 0.0811 0.2444 0.2444 0.3254 0.3254 8.7848 8.7848 9.0004 9.0004 10.1231 10.1231 10.4371 10.4371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0293-0.4160 ( 5882 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3689 -20.3689 -20.3240 -20.3240 -12.0428 -12.0428 -11.8054 -11.8054 -7.3908 -7.3908 -7.2400 -7.2400 -4.8169 -4.8169 -4.5553 -4.5553 -1.5991 -1.5991 -1.3999 -1.3999 -0.9196 -0.9196 -0.6417 -0.6417 -0.4148 -0.4148 0.1309 0.1309 0.2507 0.2507 0.3233 0.3233 7.8763 7.8763 9.2421 9.2421 9.7523 9.7523 10.3105 10.3106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0293-0.2201 ( 5878 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3836 -20.3836 -20.3344 -20.3344 -12.1077 -12.1077 -11.8747 -11.8747 -7.3898 -7.3898 -7.2374 -7.2374 -4.8972 -4.8972 -4.6122 -4.6122 -1.4635 -1.4635 -1.2007 -1.2007 -0.8805 -0.8805 -0.1871 -0.1871 0.1075 0.1075 0.2235 0.2235 0.2706 0.2706 0.3994 0.3994 6.9889 6.9889 8.8244 8.8244 9.4430 9.4430 9.6095 9.6096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2314-0.0482 ( 5894 PWs) bands (ev): -72.4530 -72.4530 -39.3990 -39.3990 -39.1224 -39.1224 -39.0959 -39.0959 -20.3826 -20.3826 -20.3450 -20.3450 -12.1164 -12.1164 -11.9350 -11.9350 -7.3627 -7.3627 -7.2568 -7.2568 -4.8919 -4.8919 -4.6027 -4.6027 -1.3086 -1.3086 -1.1422 -1.1422 -0.7737 -0.7737 -0.2320 -0.2320 0.0088 0.0088 0.3032 0.3032 0.4095 0.4095 0.4684 0.4684 7.0252 7.0252 8.8040 8.8040 8.9230 8.9230 9.4650 9.4650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2314 0.1477 ( 5902 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3788 -20.3788 -20.3393 -20.3393 -12.0665 -12.0665 -11.9032 -11.9032 -7.3976 -7.3976 -7.2978 -7.2978 -4.9456 -4.9456 -4.5976 -4.5976 -1.2541 -1.2541 -1.1586 -1.1586 -0.6819 -0.6819 -0.1684 -0.1684 -0.0149 -0.0149 0.1028 0.1028 0.1935 0.1935 0.3811 0.3811 7.1654 7.1654 8.9356 8.9356 9.3447 9.3447 9.5533 9.5533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2314 0.3437 ( 5875 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3662 -20.3662 -20.3276 -20.3276 -11.9776 -11.9776 -11.8333 -11.8333 -7.4253 -7.4253 -7.3344 -7.3344 -4.9570 -4.9570 -4.5546 -4.5546 -1.3425 -1.3425 -1.3365 -1.3365 -0.7180 -0.7180 -0.4730 -0.4730 -0.3335 -0.3335 -0.0133 -0.0133 0.0392 0.0392 0.4197 0.4197 7.6875 7.6875 9.1898 9.1898 9.5619 9.5619 10.1301 10.1301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2314 0.5396 ( 5865 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3521 -20.3521 -20.3167 -20.3167 -11.9023 -11.9023 -11.7628 -11.7628 -7.4310 -7.4310 -7.3430 -7.3430 -4.9238 -4.9238 -4.4972 -4.4972 -1.5893 -1.5893 -1.4839 -1.4839 -1.1231 -1.1231 -0.8828 -0.8828 -0.4636 -0.4636 0.0746 0.0746 0.0995 0.0995 0.4186 0.4186 8.3326 8.3326 9.3344 9.3344 9.4059 9.4059 9.9483 9.9483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2314-0.8320 ( 5858 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3448 -20.3448 -20.3130 -20.3130 -11.8871 -11.8871 -11.7362 -11.7362 -7.4104 -7.4104 -7.3151 -7.3151 -4.8528 -4.8528 -4.4590 -4.4590 -1.7856 -1.7856 -1.6038 -1.6038 -1.2942 -1.2942 -1.0965 -1.0965 -0.4705 -0.4705 0.1040 0.1040 0.1267 0.1267 0.3758 0.3758 8.9168 8.9168 9.1834 9.1834 9.5093 9.5093 9.9195 9.9195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2314-0.6361 ( 5872 PWs) bands (ev): -72.4529 -72.4529 -39.3999 -39.3999 -39.1238 -39.1238 -39.0962 -39.0962 -20.3487 -20.3487 -20.3187 -20.3187 -11.9400 -11.9400 -11.7725 -11.7725 -7.3741 -7.3741 -7.2696 -7.2696 -4.7795 -4.7795 -4.4642 -4.4642 -1.7629 -1.7629 -1.6483 -1.6483 -1.2439 -1.2439 -0.9506 -0.9506 -0.4595 -0.4595 0.1040 0.1040 0.1151 0.1151 0.3166 0.3166 8.9500 8.9500 9.4421 9.4421 9.7249 9.7249 10.0491 10.0491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2314-0.4401 ( 5884 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3614 -20.3614 -20.3305 -20.3305 -12.0283 -12.0283 -11.8465 -11.8465 -7.3442 -7.3442 -7.2365 -7.2365 -4.7630 -4.7630 -4.5097 -4.5097 -1.5956 -1.5956 -1.5741 -1.5741 -1.0099 -1.0099 -0.5508 -0.5508 -0.3307 -0.3307 0.0985 0.0985 0.1280 0.1280 0.2755 0.2755 8.3492 8.3492 9.6392 9.6392 9.6791 9.6791 10.5029 10.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2314-0.2442 ( 5895 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3755 -20.3755 -20.3413 -20.3413 -12.1005 -12.1005 -11.9125 -11.9125 -7.3400 -7.3400 -7.2323 -7.2323 -4.8157 -4.8157 -4.5670 -4.5670 -1.4587 -1.4587 -1.3345 -1.3345 -0.8290 -0.8290 -0.3233 -0.3233 0.0560 0.0560 0.1621 0.1621 0.2457 0.2457 0.3237 0.3237 7.5179 7.5179 9.2308 9.2308 9.2644 9.2644 9.9196 9.9196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4336-0.0723 ( 5900 PWs) bands (ev): -72.4530 -72.4530 -39.3990 -39.3990 -39.1224 -39.1224 -39.0959 -39.0959 -20.3683 -20.3683 -20.3576 -20.3576 -12.1251 -12.1251 -11.9608 -11.9608 -7.2966 -7.2966 -7.2681 -7.2681 -4.7801 -4.7801 -4.5648 -4.5648 -1.2207 -1.2207 -1.1929 -1.1929 -1.0268 -1.0268 -0.3048 -0.3048 -0.0788 -0.0788 0.2395 0.2395 0.3998 0.3998 0.4650 0.4650 7.8644 7.8644 8.3107 8.3107 9.4878 9.4878 9.9130 9.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4336 0.1236 ( 5890 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3648 -20.3648 -20.3517 -20.3517 -12.0788 -12.0788 -11.9231 -11.9231 -7.3358 -7.3358 -7.3126 -7.3126 -4.8437 -4.8437 -4.5596 -4.5596 -1.2872 -1.2872 -1.1549 -1.1549 -0.8561 -0.8561 -0.2910 -0.2910 -0.0761 -0.0761 0.1015 0.1015 0.2197 0.2197 0.3475 0.3475 7.9519 7.9519 8.6725 8.6725 9.6381 9.6381 10.0015 10.0015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4336 0.3196 ( 5889 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3534 -20.3534 -20.3392 -20.3392 -11.9802 -11.9802 -11.8491 -11.8491 -7.3838 -7.3838 -7.3619 -7.3619 -4.9069 -4.9069 -4.5260 -4.5260 -1.5353 -1.5353 -1.3020 -1.3020 -0.6615 -0.6615 -0.4559 -0.4559 -0.2783 -0.2783 -0.0657 -0.0657 0.0087 0.0087 0.3934 0.3934 8.1556 8.1556 9.0600 9.0600 9.6480 9.6480 10.2403 10.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4336 0.5155 ( 5865 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3407 -20.3407 -20.3274 -20.3274 -11.8839 -11.8839 -11.7812 -11.7812 -7.4133 -7.4133 -7.3884 -7.3884 -4.9397 -4.9397 -4.4838 -4.4838 -1.8066 -1.8066 -1.4870 -1.4870 -0.8913 -0.8913 -0.8623 -0.8623 -0.3125 -0.3125 0.0065 0.0065 0.1536 0.1536 0.4251 0.4251 8.1397 8.1397 9.0046 9.0046 9.6733 9.6733 10.2708 10.2708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4336-0.8562 ( 5870 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3342 -20.3342 -20.3233 -20.3233 -11.8507 -11.8507 -11.7611 -11.7611 -7.4036 -7.4036 -7.3765 -7.3765 -4.9083 -4.9083 -4.4583 -4.4583 -1.9689 -1.9689 -1.6024 -1.6024 -1.1003 -1.1003 -1.0329 -1.0329 -0.2676 -0.2676 0.0483 0.0483 0.2424 0.2424 0.4014 0.4014 8.2241 8.2241 8.9333 8.9333 9.8174 9.8174 10.0939 10.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4336-0.6602 ( 5873 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3378 -20.3378 -20.3292 -20.3292 -11.9033 -11.9033 -11.8015 -11.8015 -7.3620 -7.3620 -7.3295 -7.3295 -4.8219 -4.8219 -4.4644 -4.4644 -1.9236 -1.9236 -1.6123 -1.6123 -1.1315 -1.1315 -0.8992 -0.8992 -0.2284 -0.2284 0.0426 0.0426 0.2053 0.2053 0.3243 0.3243 8.6163 8.6163 9.0807 9.0807 9.8348 9.8348 10.1620 10.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4336-0.4643 ( 5893 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3494 -20.3494 -20.3416 -20.3416 -12.0058 -12.0058 -11.8769 -11.8769 -7.3137 -7.3137 -7.2777 -7.2777 -4.7499 -4.7499 -4.4973 -4.4973 -1.7239 -1.7239 -1.5271 -1.5271 -1.0312 -1.0312 -0.4946 -0.4946 -0.1031 -0.1031 0.0183 0.0183 0.0932 0.0932 0.2525 0.2525 8.8540 8.8540 9.1083 9.1083 9.8898 9.8898 10.1179 10.1179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4336-0.2683 ( 5901 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3619 -20.3619 -20.3534 -20.3534 -12.0958 -12.0958 -11.9421 -11.9421 -7.2870 -7.2870 -7.2533 -7.2533 -4.7398 -4.7398 -4.5385 -4.5385 -1.4695 -1.4695 -1.3661 -1.3661 -0.9778 -0.9778 -0.2216 -0.2216 -0.0571 -0.0571 0.1694 0.1694 0.2141 0.2141 0.2816 0.2816 8.3103 8.3103 8.6460 8.6460 9.7155 9.7155 10.3418 10.3418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3750 0.0241 ( 5889 PWs) bands (ev): -72.4530 -72.4530 -39.3990 -39.3990 -39.1224 -39.1224 -39.0959 -39.0959 -20.3753 -20.3753 -20.3505 -20.3505 -12.1415 -12.1415 -11.9431 -11.9431 -7.3173 -7.3173 -7.2414 -7.2414 -4.7807 -4.7807 -4.5862 -4.5862 -1.2850 -1.2850 -1.2207 -1.2207 -1.0529 -1.0529 -0.2811 -0.2811 0.0857 0.0857 0.2069 0.2069 0.4216 0.4216 0.4984 0.4984 7.4638 7.4638 8.6084 8.6084 9.5165 9.5165 9.8102 9.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3750 0.2201 ( 5895 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3692 -20.3692 -20.3469 -20.3469 -12.1077 -12.1077 -11.9059 -11.9059 -7.3436 -7.3436 -7.2639 -7.2639 -4.7916 -4.7916 -4.5747 -4.5747 -1.4615 -1.4615 -1.1195 -1.1195 -1.0171 -1.0171 -0.3134 -0.3134 0.0531 0.0531 0.1278 0.1278 0.2541 0.2541 0.3939 0.3939 7.7956 7.7956 8.7345 8.7345 9.7593 9.7593 10.0329 10.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3750 0.4160 ( 5893 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3558 -20.3558 -20.3362 -20.3362 -12.0207 -12.0207 -11.8262 -11.8262 -7.3899 -7.3899 -7.3021 -7.3021 -4.8316 -4.8316 -4.5334 -4.5334 -1.6978 -1.6978 -1.2957 -1.2957 -0.8517 -0.8517 -0.5600 -0.5600 -0.2858 -0.2858 0.0538 0.0538 0.2095 0.2095 0.3528 0.3528 8.3962 8.3962 8.6627 8.6627 9.8797 9.8797 10.1720 10.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3750 0.6120 ( 5881 PWs) bands (ev): -72.4529 -72.4529 -39.3999 -39.3999 -39.1238 -39.1238 -39.0962 -39.0962 -20.3429 -20.3429 -20.3247 -20.3247 -11.9288 -11.9288 -11.7484 -11.7484 -7.4307 -7.4307 -7.3343 -7.3343 -4.8836 -4.8836 -4.4891 -4.4891 -1.9234 -1.9234 -1.4647 -1.4647 -0.9877 -0.9877 -0.8635 -0.8635 -0.4416 -0.4416 0.1675 0.1675 0.2602 0.2602 0.3513 0.3513 8.2259 8.2259 8.8430 8.8430 9.7162 9.7162 10.2637 10.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3750-0.7597 ( 5872 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3381 -20.3381 -20.3193 -20.3193 -11.8882 -11.8882 -11.7210 -11.7210 -7.4398 -7.4398 -7.3441 -7.3441 -4.8928 -4.8928 -4.4752 -4.4752 -2.0399 -2.0399 -1.5405 -1.5405 -1.1331 -1.1331 -0.9912 -0.9912 -0.4075 -0.4075 0.2078 0.2078 0.3135 0.3135 0.3571 0.3571 8.0587 8.0587 8.9269 8.9269 9.6164 9.6164 10.2828 10.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3750-0.5638 ( 5867 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3443 -20.3443 -20.3231 -20.3231 -11.9253 -11.9253 -11.7623 -11.7623 -7.4104 -7.4104 -7.3250 -7.3250 -4.8429 -4.8429 -4.5000 -4.5000 -1.9704 -1.9704 -1.4930 -1.4930 -1.0318 -1.0318 -0.9349 -0.9349 -0.3707 -0.3707 0.1869 0.1869 0.2806 0.2806 0.3451 0.3451 8.2929 8.2929 8.7722 8.7722 9.7629 9.7629 10.5546 10.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3750-0.3678 ( 5891 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3577 -20.3577 -20.3338 -20.3338 -12.0159 -12.0159 -11.8451 -11.8451 -7.3621 -7.3621 -7.2853 -7.2853 -4.7913 -4.7913 -4.5416 -4.5416 -1.7645 -1.7645 -1.3602 -1.3602 -0.9530 -0.9530 -0.5471 -0.5471 -0.1992 -0.1992 0.0987 0.0987 0.2481 0.2481 0.2808 0.2808 8.2098 8.2098 9.0184 9.0184 9.8558 9.8558 10.3446 10.3446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3750-0.1718 ( 5880 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3706 -20.3706 -20.3452 -20.3452 -12.1045 -12.1045 -11.9187 -11.9187 -7.3244 -7.3244 -7.2498 -7.2498 -4.7781 -4.7781 -4.5724 -4.5724 -1.5146 -1.5146 -1.1952 -1.1952 -1.0374 -1.0374 -0.1655 -0.1655 -0.0091 -0.0091 0.1411 0.1411 0.2777 0.2777 0.3346 0.3346 7.7244 7.7244 9.0155 9.0155 9.6945 9.6945 9.8681 9.8681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1728 0.0000 ( 5878 PWs) bands (ev): -72.4530 -72.4530 -39.3989 -39.3989 -39.1224 -39.1224 -39.0959 -39.0959 -20.3873 -20.3873 -20.3402 -20.3402 -12.1401 -12.1401 -11.9090 -11.9090 -7.3756 -7.3756 -7.2340 -7.2340 -4.9006 -4.9006 -4.6285 -4.6285 -1.3452 -1.3452 -1.1188 -1.1188 -1.0269 -1.0269 -0.0188 -0.0188 0.1768 0.1768 0.2398 0.2398 0.4368 0.4368 0.5468 0.5468 6.7259 6.7259 8.8355 8.8355 9.0196 9.0196 9.3266 9.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1728 0.1960 ( 5879 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3816 -20.3816 -20.3358 -20.3358 -12.1102 -12.1102 -11.8786 -11.8786 -7.3842 -7.3842 -7.2441 -7.2441 -4.8767 -4.8767 -4.6141 -4.6141 -1.4762 -1.4762 -1.1342 -1.1342 -0.9826 -0.9826 -0.1529 -0.1529 0.0937 0.0937 0.1669 0.1669 0.3145 0.3145 0.4361 0.4361 7.0547 7.0547 8.9376 8.9376 9.4800 9.4800 9.5950 9.5950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1728 0.3919 ( 5882 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3675 -20.3675 -20.3253 -20.3253 -12.0361 -12.0361 -11.8034 -11.8034 -7.4061 -7.4061 -7.2662 -7.2662 -4.8331 -4.8331 -4.5736 -4.5736 -1.6819 -1.6819 -1.2752 -1.2752 -0.8888 -0.8888 -0.6690 -0.6690 -0.3501 -0.3501 0.1575 0.1575 0.2775 0.2775 0.3876 0.3876 7.7694 7.7694 8.9833 8.9833 9.7663 9.7663 10.2559 10.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1728 0.5879 ( 5882 PWs) bands (ev): -72.4529 -72.4529 -39.3999 -39.3999 -39.1238 -39.1238 -39.0962 -39.0962 -20.3534 -20.3534 -20.3147 -20.3147 -11.9592 -11.9592 -11.7256 -11.7256 -7.4300 -7.4300 -7.2849 -7.2849 -4.8183 -4.8183 -4.5192 -4.5192 -1.8593 -1.8593 -1.4041 -1.4041 -1.1542 -1.1542 -0.9551 -0.9551 -0.6052 -0.6052 0.1556 0.1556 0.2820 0.2820 0.3882 0.3882 8.4662 8.4662 8.6985 8.6985 9.8425 9.8425 10.3838 10.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1728-0.7838 ( 5860 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3475 -20.3475 -20.3102 -20.3102 -11.9265 -11.9265 -11.6924 -11.6924 -7.4404 -7.4404 -7.2913 -7.2913 -4.8226 -4.8226 -4.4919 -4.4919 -1.9352 -1.9352 -1.4498 -1.4498 -1.3389 -1.3389 -1.0502 -1.0502 -0.6226 -0.6226 0.1515 0.1515 0.2927 0.2927 0.3846 0.3846 8.3647 8.3647 9.2717 9.2717 9.3912 9.3912 10.3460 10.3460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1728-0.5879 ( 5882 PWs) bands (ev): -72.4529 -72.4529 -39.3999 -39.3999 -39.1238 -39.1238 -39.0962 -39.0962 -20.3534 -20.3534 -20.3147 -20.3147 -11.9592 -11.9592 -11.7256 -11.7256 -7.4300 -7.4300 -7.2849 -7.2849 -4.8183 -4.8183 -4.5192 -4.5192 -1.8593 -1.8593 -1.4041 -1.4041 -1.1542 -1.1542 -0.9551 -0.9551 -0.6052 -0.6052 0.1556 0.1556 0.2820 0.2820 0.3882 0.3882 8.4662 8.4662 8.6985 8.6985 9.8425 9.8425 10.3838 10.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1728-0.3919 ( 5882 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3675 -20.3675 -20.3253 -20.3253 -12.0361 -12.0361 -11.8034 -11.8034 -7.4061 -7.4061 -7.2662 -7.2662 -4.8331 -4.8331 -4.5736 -4.5736 -1.6819 -1.6819 -1.2752 -1.2752 -0.8888 -0.8888 -0.6690 -0.6690 -0.3501 -0.3501 0.1575 0.1575 0.2775 0.2775 0.3876 0.3876 7.7694 7.7694 8.9833 8.9833 9.7663 9.7663 10.2559 10.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1728-0.1960 ( 5879 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3816 -20.3816 -20.3358 -20.3358 -12.1102 -12.1102 -11.8786 -11.8786 -7.3842 -7.3842 -7.2441 -7.2441 -4.8767 -4.8767 -4.6141 -4.6141 -1.4762 -1.4762 -1.1342 -1.1342 -0.9826 -0.9826 -0.1529 -0.1529 0.0937 0.0937 0.1669 0.1669 0.3145 0.3145 0.4361 0.4361 7.0547 7.0547 8.9376 8.9376 9.4800 9.4800 9.5951 9.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0586-0.0482 ( 5893 PWs) bands (ev): -72.4530 -72.4530 -39.3990 -39.3990 -39.1224 -39.1224 -39.0959 -39.0959 -20.3744 -20.3744 -20.3526 -20.3526 -12.1192 -12.1192 -11.9452 -11.9452 -7.3317 -7.3317 -7.2678 -7.2678 -4.8309 -4.8309 -4.6090 -4.6090 -1.2620 -1.2620 -1.1421 -1.1421 -0.8848 -0.8848 -0.3272 -0.3272 0.1174 0.1174 0.1718 0.1718 0.4098 0.4098 0.4672 0.4672 7.4396 7.4396 8.2625 8.2625 9.4441 9.4441 9.8146 9.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0586 0.1477 ( 5880 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3704 -20.3704 -20.3467 -20.3467 -12.0768 -12.0768 -11.9190 -11.9190 -7.3486 -7.3486 -7.2877 -7.2877 -4.8546 -4.8546 -4.5956 -4.5956 -1.3263 -1.3263 -1.2206 -1.2206 -0.8049 -0.8049 -0.2080 -0.2080 0.0578 0.0578 0.1138 0.1138 0.2098 0.2098 0.2511 0.2511 7.6467 7.6467 8.6487 8.6487 9.7211 9.7211 9.9873 9.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0586 0.3437 ( 5878 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3582 -20.3582 -20.3346 -20.3346 -11.9862 -11.9862 -11.8524 -11.8524 -7.3770 -7.3770 -7.3179 -7.3179 -4.8602 -4.8602 -4.5610 -4.5610 -1.5311 -1.5311 -1.3912 -1.3912 -0.7690 -0.7690 -0.4829 -0.4829 -0.2426 -0.2426 -0.0303 -0.0303 0.1186 0.1186 0.2730 0.2730 8.1389 8.1389 9.1060 9.1060 9.9261 9.9261 10.3390 10.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0586 0.5396 ( 5863 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3447 -20.3447 -20.3234 -20.3234 -11.8991 -11.8991 -11.7814 -11.7814 -7.4021 -7.4021 -7.3397 -7.3397 -4.8518 -4.8518 -4.5259 -4.5259 -1.7221 -1.7221 -1.5952 -1.5952 -1.0268 -1.0268 -0.8643 -0.8643 -0.4071 -0.4071 0.0353 0.0353 0.1820 0.1820 0.3423 0.3423 8.5638 8.5638 8.8837 8.8837 10.0243 10.0243 10.2233 10.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0586-0.8320 ( 5877 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3380 -20.3380 -20.3197 -20.3197 -11.8701 -11.8701 -11.7490 -11.7490 -7.4084 -7.4084 -7.3374 -7.3374 -4.8350 -4.8350 -4.5059 -4.5059 -1.7954 -1.7954 -1.7294 -1.7294 -1.1740 -1.1740 -1.0012 -1.0012 -0.4269 -0.4269 0.0419 0.0419 0.2280 0.2280 0.3532 0.3532 8.6245 8.6245 8.9275 8.9275 9.9624 9.9624 10.2847 10.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0586-0.6361 ( 5868 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3421 -20.3421 -20.3256 -20.3256 -11.9171 -11.9171 -11.7776 -11.7776 -7.3902 -7.3902 -7.3132 -7.3132 -4.8115 -4.8115 -4.5108 -4.5108 -1.7174 -1.7174 -1.6802 -1.6802 -1.0752 -1.0752 -0.8763 -0.8763 -0.4213 -0.4213 0.0378 0.0378 0.2118 0.2118 0.2769 0.2769 8.6996 8.6996 9.1240 9.1240 10.0010 10.0010 10.2965 10.2965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0586-0.4401 ( 5875 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3544 -20.3544 -20.3377 -20.3377 -12.0093 -12.0093 -11.8482 -11.8482 -7.3590 -7.3590 -7.2849 -7.2849 -4.7955 -4.7955 -4.5453 -4.5453 -1.5641 -1.5641 -1.4877 -1.4877 -0.8589 -0.8589 -0.4934 -0.4934 -0.3217 -0.3217 0.0289 0.0289 0.1562 0.1562 0.2266 0.2266 8.6134 8.6134 8.8628 8.8628 10.0130 10.0130 10.7399 10.7400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0586-0.2442 ( 5879 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3678 -20.3678 -20.3489 -20.3489 -12.0918 -12.0918 -11.9168 -11.9168 -7.3351 -7.3351 -7.2672 -7.2672 -4.8035 -4.8035 -4.5889 -4.5889 -1.3910 -1.3910 -1.2673 -1.2673 -0.8280 -0.8280 -0.3336 -0.3336 0.0925 0.0925 0.1304 0.1304 0.1847 0.1847 0.3060 0.3060 7.8683 7.8683 8.5217 8.5217 9.7889 9.7889 10.2359 10.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2607-0.0723 ( 5900 PWs) bands (ev): -72.4530 -72.4530 -39.3990 -39.3990 -39.1224 -39.1224 -39.0959 -39.0959 -20.3683 -20.3683 -20.3576 -20.3576 -12.1251 -12.1251 -11.9608 -11.9608 -7.2966 -7.2966 -7.2681 -7.2681 -4.7801 -4.7801 -4.5648 -4.5648 -1.2207 -1.2207 -1.1929 -1.1929 -1.0268 -1.0268 -0.3048 -0.3048 -0.0788 -0.0788 0.2395 0.2395 0.3998 0.3998 0.4650 0.4650 7.8644 7.8644 8.3107 8.3107 9.4878 9.4878 9.9130 9.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2607 0.1236 ( 5890 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3648 -20.3648 -20.3517 -20.3517 -12.0788 -12.0788 -11.9231 -11.9231 -7.3358 -7.3358 -7.3126 -7.3126 -4.8437 -4.8437 -4.5596 -4.5596 -1.2872 -1.2872 -1.1549 -1.1549 -0.8561 -0.8561 -0.2910 -0.2910 -0.0761 -0.0761 0.1015 0.1015 0.2197 0.2197 0.3475 0.3475 7.9519 7.9519 8.6725 8.6725 9.6381 9.6381 10.0015 10.0015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2607 0.3196 ( 5889 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3534 -20.3534 -20.3392 -20.3392 -11.9802 -11.9802 -11.8491 -11.8491 -7.3838 -7.3838 -7.3619 -7.3619 -4.9069 -4.9069 -4.5260 -4.5260 -1.5353 -1.5353 -1.3020 -1.3020 -0.6615 -0.6615 -0.4559 -0.4559 -0.2783 -0.2783 -0.0657 -0.0657 0.0087 0.0087 0.3934 0.3934 8.1556 8.1556 9.0600 9.0600 9.6480 9.6480 10.2403 10.2403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2607 0.5155 ( 5865 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3407 -20.3407 -20.3274 -20.3274 -11.8839 -11.8839 -11.7812 -11.7812 -7.4133 -7.4133 -7.3884 -7.3884 -4.9397 -4.9397 -4.4838 -4.4838 -1.8066 -1.8066 -1.4870 -1.4870 -0.8913 -0.8913 -0.8623 -0.8623 -0.3125 -0.3125 0.0065 0.0065 0.1536 0.1536 0.4251 0.4251 8.1397 8.1397 9.0046 9.0046 9.6733 9.6733 10.2708 10.2708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2607-0.8562 ( 5870 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3342 -20.3342 -20.3233 -20.3233 -11.8507 -11.8507 -11.7611 -11.7611 -7.4036 -7.4036 -7.3765 -7.3765 -4.9083 -4.9083 -4.4583 -4.4583 -1.9689 -1.9689 -1.6024 -1.6024 -1.1003 -1.1003 -1.0329 -1.0329 -0.2676 -0.2676 0.0483 0.0483 0.2424 0.2424 0.4014 0.4014 8.2241 8.2241 8.9333 8.9333 9.8174 9.8174 10.0939 10.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2607-0.6602 ( 5873 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3378 -20.3378 -20.3292 -20.3292 -11.9033 -11.9033 -11.8015 -11.8015 -7.3620 -7.3620 -7.3295 -7.3295 -4.8219 -4.8219 -4.4644 -4.4644 -1.9236 -1.9236 -1.6123 -1.6123 -1.1315 -1.1315 -0.8992 -0.8992 -0.2284 -0.2284 0.0426 0.0426 0.2053 0.2053 0.3243 0.3243 8.6163 8.6163 9.0807 9.0807 9.8348 9.8348 10.1620 10.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2607-0.4643 ( 5893 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3494 -20.3494 -20.3416 -20.3416 -12.0058 -12.0058 -11.8769 -11.8769 -7.3137 -7.3137 -7.2777 -7.2777 -4.7499 -4.7499 -4.4973 -4.4973 -1.7239 -1.7239 -1.5271 -1.5271 -1.0312 -1.0312 -0.4946 -0.4946 -0.1031 -0.1031 0.0183 0.0183 0.0932 0.0932 0.2525 0.2525 8.8540 8.8540 9.1083 9.1083 9.8898 9.8898 10.1179 10.1179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2607-0.2683 ( 5901 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3619 -20.3619 -20.3534 -20.3534 -12.0958 -12.0958 -11.9421 -11.9421 -7.2870 -7.2870 -7.2533 -7.2533 -4.7398 -4.7398 -4.5385 -4.5385 -1.4695 -1.4695 -1.3661 -1.3661 -0.9778 -0.9778 -0.2216 -0.2216 -0.0571 -0.0571 0.1694 0.1694 0.2141 0.2141 0.2816 0.2816 8.3103 8.3103 8.6460 8.6460 9.7155 9.7155 10.3418 10.3418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4629-0.0965 ( 5896 PWs) bands (ev): -72.4530 -72.4530 -39.3990 -39.3990 -39.1224 -39.1224 -39.0959 -39.0959 -20.3646 -20.3646 -20.3595 -20.3595 -12.1517 -12.1517 -11.9674 -11.9674 -7.2603 -7.2603 -7.2432 -7.2432 -4.6959 -4.6959 -4.5050 -4.5050 -1.4358 -1.4358 -1.2254 -1.2254 -1.0674 -1.0674 -0.4790 -0.4790 0.0199 0.0199 0.2265 0.2265 0.4132 0.4132 0.4807 0.4807 8.1886 8.1886 8.5833 8.5833 9.6151 9.6151 10.2019 10.2020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4629 0.0995 ( 5908 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3588 -20.3588 -20.3560 -20.3560 -12.1080 -12.1080 -11.9249 -11.9249 -7.3100 -7.3100 -7.2841 -7.2841 -4.7671 -4.7671 -4.5030 -4.5030 -1.4874 -1.4874 -1.0951 -1.0951 -1.0594 -1.0594 -0.4194 -0.4194 -0.0146 -0.0146 0.1640 0.1640 0.2982 0.2982 0.3273 0.3273 8.5314 8.5314 8.6732 8.6732 9.4978 9.4978 10.1527 10.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4629 0.2955 ( 5898 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3459 -20.3459 -20.3453 -20.3453 -12.0071 -12.0071 -11.8391 -11.8391 -7.3841 -7.3841 -7.3449 -7.3449 -4.8759 -4.8759 -4.4790 -4.4790 -1.7516 -1.7516 -1.2485 -1.2485 -0.8375 -0.8375 -0.4298 -0.4298 -0.1759 -0.1759 -0.1144 -0.1144 0.2002 0.2002 0.4122 0.4122 8.3997 8.3997 9.1451 9.1451 9.1909 9.1909 9.7335 9.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4629 0.4914 ( 5880 PWs) bands (ev): -72.4529 -72.4529 -39.3999 -39.3999 -39.1238 -39.1238 -39.0962 -39.0962 -20.3338 -20.3338 -20.3335 -20.3335 -11.9046 -11.9046 -11.7581 -11.7581 -7.4408 -7.4408 -7.3908 -7.3908 -4.9721 -4.9721 -4.4466 -4.4466 -2.0258 -2.0258 -1.4270 -1.4270 -0.8402 -0.8402 -0.8078 -0.8078 -0.2962 -0.2962 0.1453 0.1453 0.2398 0.2398 0.4782 0.4782 7.8833 7.8833 8.7751 8.7751 9.4316 9.4316 9.7827 9.7827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4629-0.8803 ( 5863 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3289 -20.3289 -20.3282 -20.3282 -11.8641 -11.8641 -11.7331 -11.7331 -7.4440 -7.4440 -7.3954 -7.3954 -4.9842 -4.9842 -4.4245 -4.4245 -2.1660 -2.1660 -1.5314 -1.5314 -0.9947 -0.9947 -0.9601 -0.9601 -0.2323 -0.2323 0.2406 0.2406 0.3118 0.3118 0.4639 0.4639 7.7386 7.7386 8.6163 8.6163 9.5587 9.5588 9.9215 9.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4629-0.6843 ( 5858 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3348 -20.3348 -20.3317 -20.3317 -11.9131 -11.9131 -11.7806 -11.7806 -7.3902 -7.3902 -7.3550 -7.3550 -4.8905 -4.8905 -4.4261 -4.4261 -2.0956 -2.0956 -1.5407 -1.5407 -1.0469 -1.0469 -0.8591 -0.8591 -0.1985 -0.1985 0.1801 0.1801 0.2875 0.2875 0.4065 0.4065 8.1135 8.1135 8.8646 8.8646 9.4867 9.4867 10.0080 10.0080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4629-0.4884 ( 5899 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3477 -20.3477 -20.3424 -20.3424 -12.0188 -12.0188 -11.8689 -11.8689 -7.3140 -7.3140 -7.2930 -7.2930 -4.7628 -4.7628 -4.4508 -4.4508 -1.8833 -1.8833 -1.4513 -1.4513 -1.0864 -1.0864 -0.4747 -0.4747 -0.0594 -0.0594 -0.0256 -0.0256 0.2574 0.2574 0.3169 0.3169 8.7084 8.7084 9.2976 9.2976 9.3411 9.3411 9.8623 9.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4629-0.2924 ( 5901 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3600 -20.3600 -20.3538 -20.3538 -12.1160 -12.1160 -11.9449 -11.9449 -7.2614 -7.2614 -7.2465 -7.2465 -4.6893 -4.6893 -4.4836 -4.4836 -1.6498 -1.6498 -1.2739 -1.2739 -1.1400 -1.1400 -0.2828 -0.2828 -0.0728 -0.0728 0.2051 0.2051 0.2782 0.2782 0.3282 0.3282 8.4721 8.4721 9.0154 9.0154 9.6208 9.6208 10.0477 10.0477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3457 0.0000 ( 5892 PWs) bands (ev): -72.4530 -72.4530 -39.3990 -39.3990 -39.1224 -39.1224 -39.0959 -39.0959 -20.3711 -20.3711 -20.3529 -20.3529 -12.1609 -12.1609 -11.9574 -11.9574 -7.2774 -7.2774 -7.2222 -7.2222 -4.6937 -4.6937 -4.5215 -4.5215 -1.4893 -1.4893 -1.2659 -1.2659 -0.9835 -0.9835 -0.5270 -0.5270 0.0955 0.0955 0.2147 0.2147 0.4211 0.4211 0.5252 0.5252 7.7995 7.7995 9.0119 9.0119 9.6308 9.6308 9.7955 9.7955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3457 0.1960 ( 5885 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3658 -20.3658 -20.3485 -20.3485 -12.1226 -12.1226 -11.9234 -11.9234 -7.3035 -7.3035 -7.2453 -7.2453 -4.7222 -4.7222 -4.5104 -4.5104 -1.6237 -1.6237 -1.1583 -1.1583 -1.1055 -1.1055 -0.3848 -0.3848 -0.0083 -0.0083 0.1734 0.1734 0.3073 0.3073 0.4071 0.4071 8.0773 8.0773 9.3301 9.3301 9.5724 9.5724 9.7478 9.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3457 0.3919 ( 5879 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3529 -20.3529 -20.3378 -20.3378 -12.0271 -12.0271 -11.8386 -11.8386 -7.3683 -7.3683 -7.3005 -7.3005 -4.8100 -4.8100 -4.4797 -4.4797 -1.8623 -1.8623 -1.3139 -1.3139 -0.9817 -0.9817 -0.5051 -0.5051 -0.1437 -0.1437 -0.0338 -0.0338 0.3347 0.3347 0.3745 0.3745 8.4620 8.4620 8.8269 8.8269 9.4479 9.4479 9.9820 9.9820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3457 0.5879 ( 5880 PWs) bands (ev): -72.4529 -72.4529 -39.3999 -39.3999 -39.1238 -39.1238 -39.0962 -39.0962 -20.3399 -20.3399 -20.3270 -20.3270 -11.9269 -11.9269 -11.7498 -11.7498 -7.4360 -7.4360 -7.3547 -7.3547 -4.9226 -4.9226 -4.4467 -4.4467 -2.0968 -2.0968 -1.4525 -1.4525 -0.9170 -0.9170 -0.8847 -0.8847 -0.2934 -0.2934 0.1877 0.1877 0.3597 0.3597 0.4302 0.4302 7.9987 7.9987 8.6844 8.6844 9.2180 9.2180 10.0952 10.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3457-0.7838 ( 5870 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3346 -20.3346 -20.3225 -20.3225 -11.8838 -11.8838 -11.7117 -11.7117 -7.4650 -7.4650 -7.3768 -7.3768 -4.9767 -4.9767 -4.4327 -4.4327 -2.1984 -2.1984 -1.5016 -1.5016 -1.0297 -1.0297 -0.9264 -0.9264 -0.2921 -0.2921 0.2955 0.2955 0.3786 0.3786 0.4341 0.4341 7.7242 7.7242 8.5956 8.5956 9.1972 9.1972 10.1354 10.1357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3457-0.5879 ( 5880 PWs) bands (ev): -72.4529 -72.4529 -39.3999 -39.3999 -39.1238 -39.1238 -39.0962 -39.0962 -20.3399 -20.3399 -20.3270 -20.3270 -11.9269 -11.9269 -11.7498 -11.7498 -7.4360 -7.4360 -7.3547 -7.3547 -4.9226 -4.9226 -4.4467 -4.4467 -2.0968 -2.0968 -1.4525 -1.4525 -0.9170 -0.9170 -0.8847 -0.8847 -0.2934 -0.2934 0.1877 0.1877 0.3597 0.3597 0.4302 0.4302 7.9987 7.9987 8.6844 8.6844 9.2180 9.2180 10.0952 10.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3457-0.3919 ( 5879 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3529 -20.3529 -20.3378 -20.3378 -12.0271 -12.0271 -11.8386 -11.8386 -7.3683 -7.3683 -7.3005 -7.3005 -4.8100 -4.8100 -4.4797 -4.4797 -1.8623 -1.8623 -1.3139 -1.3139 -0.9817 -0.9817 -0.5051 -0.5051 -0.1437 -0.1437 -0.0338 -0.0338 0.3347 0.3347 0.3745 0.3745 8.4620 8.4620 8.8269 8.8269 9.4479 9.4479 9.9820 9.9820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3457-0.1960 ( 5885 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3658 -20.3658 -20.3485 -20.3485 -12.1226 -12.1226 -11.9234 -11.9234 -7.3035 -7.3035 -7.2453 -7.2453 -4.7222 -4.7222 -4.5104 -4.5104 -1.6237 -1.6237 -1.1583 -1.1583 -1.1055 -1.1055 -0.3848 -0.3848 -0.0083 -0.0083 0.1734 0.1734 0.3073 0.3073 0.4071 0.4071 8.0773 8.0773 9.3301 9.3301 9.5724 9.5724 9.7479 9.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1436-0.0241 ( 5889 PWs) bands (ev): -72.4530 -72.4530 -39.3990 -39.3990 -39.1224 -39.1224 -39.0959 -39.0959 -20.3753 -20.3753 -20.3505 -20.3505 -12.1415 -12.1415 -11.9431 -11.9431 -7.3173 -7.3173 -7.2414 -7.2414 -4.7807 -4.7807 -4.5862 -4.5862 -1.2850 -1.2850 -1.2207 -1.2207 -1.0529 -1.0529 -0.2811 -0.2811 0.0857 0.0857 0.2069 0.2069 0.4216 0.4216 0.4984 0.4984 7.4638 7.4638 8.6084 8.6084 9.5165 9.5165 9.8102 9.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1436 0.1718 ( 5880 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3706 -20.3706 -20.3452 -20.3452 -12.1045 -12.1045 -11.9187 -11.9187 -7.3244 -7.3244 -7.2498 -7.2498 -4.7781 -4.7781 -4.5724 -4.5724 -1.5146 -1.5146 -1.1952 -1.1952 -1.0374 -1.0374 -0.1655 -0.1655 -0.0091 -0.0091 0.1411 0.1411 0.2777 0.2777 0.3346 0.3346 7.7244 7.7244 9.0155 9.0155 9.6945 9.6945 9.8681 9.8681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1436 0.3678 ( 5891 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3577 -20.3577 -20.3338 -20.3338 -12.0159 -12.0159 -11.8451 -11.8451 -7.3621 -7.3621 -7.2853 -7.2853 -4.7913 -4.7913 -4.5416 -4.5416 -1.7645 -1.7645 -1.3602 -1.3602 -0.9530 -0.9530 -0.5471 -0.5471 -0.1992 -0.1992 0.0987 0.0987 0.2481 0.2481 0.2808 0.2808 8.2098 8.2098 9.0184 9.0184 9.8558 9.8558 10.3446 10.3446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1436 0.5638 ( 5867 PWs) bands (ev): -72.4529 -72.4529 -39.3998 -39.3998 -39.1238 -39.1238 -39.0962 -39.0962 -20.3443 -20.3443 -20.3231 -20.3231 -11.9253 -11.9253 -11.7623 -11.7623 -7.4104 -7.4104 -7.3250 -7.3250 -4.8429 -4.8429 -4.5000 -4.5000 -1.9704 -1.9704 -1.4930 -1.4930 -1.0318 -1.0318 -0.9349 -0.9349 -0.3707 -0.3707 0.1869 0.1869 0.2806 0.2806 0.3451 0.3451 8.2929 8.2929 8.7722 8.7722 9.7629 9.7629 10.5546 10.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1436-0.8079 ( 5872 PWs) bands (ev): -72.4529 -72.4529 -39.4000 -39.4000 -39.1240 -39.1240 -39.0962 -39.0962 -20.3381 -20.3381 -20.3193 -20.3193 -11.8882 -11.8882 -11.7210 -11.7210 -7.4398 -7.4398 -7.3441 -7.3441 -4.8928 -4.8928 -4.4752 -4.4752 -2.0399 -2.0399 -1.5405 -1.5405 -1.1331 -1.1331 -0.9912 -0.9912 -0.4075 -0.4075 0.2078 0.2078 0.3135 0.3135 0.3571 0.3571 8.0587 8.0587 8.9269 8.9269 9.6164 9.6164 10.2828 10.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1436-0.6120 ( 5881 PWs) bands (ev): -72.4529 -72.4529 -39.3999 -39.3999 -39.1238 -39.1238 -39.0962 -39.0962 -20.3429 -20.3429 -20.3247 -20.3247 -11.9288 -11.9288 -11.7484 -11.7484 -7.4307 -7.4307 -7.3343 -7.3343 -4.8836 -4.8836 -4.4891 -4.4891 -1.9234 -1.9234 -1.4647 -1.4647 -0.9877 -0.9877 -0.8635 -0.8635 -0.4416 -0.4416 0.1675 0.1675 0.2602 0.2602 0.3513 0.3513 8.2259 8.2259 8.8430 8.8430 9.7162 9.7162 10.2637 10.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1436-0.4160 ( 5893 PWs) bands (ev): -72.4529 -72.4529 -39.3995 -39.3995 -39.1232 -39.1232 -39.0961 -39.0961 -20.3558 -20.3558 -20.3362 -20.3362 -12.0207 -12.0207 -11.8262 -11.8262 -7.3899 -7.3899 -7.3021 -7.3021 -4.8316 -4.8316 -4.5334 -4.5334 -1.6978 -1.6978 -1.2957 -1.2957 -0.8517 -0.8517 -0.5600 -0.5600 -0.2858 -0.2858 0.0538 0.0538 0.2095 0.2095 0.3528 0.3528 8.3962 8.3962 8.6627 8.6627 9.8797 9.8797 10.1720 10.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1436-0.2201 ( 5895 PWs) bands (ev): -72.4530 -72.4530 -39.3991 -39.3991 -39.1227 -39.1227 -39.0960 -39.0960 -20.3692 -20.3692 -20.3469 -20.3469 -12.1077 -12.1077 -11.9059 -11.9059 -7.3436 -7.3436 -7.2639 -7.2639 -4.7916 -4.7916 -4.5747 -4.5747 -1.4615 -1.4615 -1.1195 -1.1195 -1.0171 -1.0171 -0.3134 -0.3134 0.0531 0.0531 0.1278 0.1278 0.2541 0.2541 0.3939 0.3939 7.7956 7.7956 8.7345 8.7345 9.7593 9.7593 10.0329 10.0330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5643 ev ! total energy = -265.85262394 Ry Harris-Foulkes estimate = -265.85262394 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -187.75965975 Ry hartree contribution = 103.78376324 Ry xc contribution = -57.71805457 Ry ewald contribution = -124.15867287 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file MgH4xClOx2.save init_run : 3.28s CPU 3.52s WALL ( 1 calls) electrons : 148.53s CPU 154.24s WALL ( 1 calls) Called by init_run: wfcinit : 2.72s CPU 2.82s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 126.84s CPU 132.14s WALL ( 14 calls) sum_band : 20.54s CPU 20.78s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.09s WALL ( 15 calls) newd : 0.99s CPU 1.03s WALL ( 15 calls) mix_rho : 0.07s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.47s WALL ( 2929 calls) cegterg : 120.75s CPU 122.29s WALL ( 1414 calls) Called by sum_band: sum_band:bec : 3.24s CPU 3.36s WALL ( 1414 calls) addusdens : 0.82s CPU 0.82s WALL ( 14 calls) Called by *egterg: h_psi : 76.00s CPU 77.20s WALL ( 6222 calls) s_psi : 3.67s CPU 3.73s WALL ( 6222 calls) g_psi : 0.23s CPU 0.22s WALL ( 4707 calls) cdiaghg : 29.94s CPU 30.19s WALL ( 6121 calls) cegterg:over : 3.76s CPU 3.80s WALL ( 4707 calls) cegterg:upda : 3.78s CPU 3.80s WALL ( 4707 calls) cegterg:last : 1.26s CPU 1.20s WALL ( 1414 calls) cdiaghg:chol : 1.81s CPU 1.77s WALL ( 6121 calls) cdiaghg:inve : 1.00s CPU 1.05s WALL ( 6121 calls) cdiaghg:para : 1.80s CPU 1.65s WALL ( 12242 calls) Called by h_psi: h_psi:vloc : 66.55s CPU 67.71s WALL ( 6222 calls) h_psi:vnl : 9.13s CPU 9.19s WALL ( 6222 calls) add_vuspsi : 4.39s CPU 4.32s WALL ( 6222 calls) General routines calbec : 6.23s CPU 6.40s WALL ( 7636 calls) fft : 0.20s CPU 0.18s WALL ( 449 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 72.98s CPU 74.00s WALL ( 843020 calls) interpolate : 0.06s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 28.33s CPU 28.93s WALL ( 843585 calls) PWSCF : 2m38.34s CPU 2m49.66s WALL This run was terminated on: 16:49:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=