Program PWSCF v.5.1.1 starts on 11Oct2015 at 15:59:10 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 19 6 2102 447 76 Max 55 20 7 2111 468 80 Sum 2621 949 293 101061 21995 3727 bravais-lattice index = 14 lattice parameter (alat) = 7.5908 a.u. unit-cell volume = 433.4285 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.590779 celldm(2)= 1.000000 celldm(3)= 0.990971 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.003415 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.003415 0.999994 0.000000 ) a(3) = ( 0.000000 0.000000 0.990971 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.003415 -0.000000 ) b(2) = ( 0.000000 1.000006 -0.000000 ) b(3) = ( 0.000000 0.000000 1.009111 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/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. # 3 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 80 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1681852), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3363703), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5045555), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666676 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666676 0.1681852), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666676 0.3363703), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666676 -0.5045555), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333353 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333353 0.1681852), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333353 0.3363703), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333353 -0.5045555), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000029 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000029 0.1681852), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000029 0.3363703), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000029 -0.5045555), wk = 0.0046296 k( 17) = ( 0.1666667 0.0005692 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0005692 0.1681852), wk = 0.0185185 k( 19) = ( 0.1666667 0.0005692 0.3363703), wk = 0.0185185 k( 20) = ( 0.1666667 0.0005692 -0.5045555), wk = 0.0092593 k( 21) = ( 0.1666667 0.1672368 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1672368 0.1681852), wk = 0.0185185 k( 23) = ( 0.1666667 0.1672368 0.3363703), wk = 0.0185185 k( 24) = ( 0.1666667 0.1672368 -0.5045555), wk = 0.0092593 k( 25) = ( 0.1666667 0.3339045 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3339045 0.1681852), wk = 0.0185185 k( 27) = ( 0.1666667 0.3339045 0.3363703), wk = 0.0185185 k( 28) = ( 0.1666667 0.3339045 -0.5045555), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4994337 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4994337 0.1681852), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4994337 0.3363703), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4994337 -0.5045555), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3327661 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3327661 0.1681852), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3327661 0.3363703), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3327661 -0.5045555), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1660985 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1660985 0.1681852), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1660985 0.3363703), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1660985 -0.5045555), wk = 0.0092593 k( 41) = ( 0.3333333 0.0011384 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0011384 0.1681852), wk = 0.0185185 k( 43) = ( 0.3333333 0.0011384 0.3363703), wk = 0.0185185 k( 44) = ( 0.3333333 0.0011384 -0.5045555), wk = 0.0092593 k( 45) = ( 0.3333333 0.1678060 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1678060 0.1681852), wk = 0.0185185 k( 47) = ( 0.3333333 0.1678060 0.3363703), wk = 0.0185185 k( 48) = ( 0.3333333 0.1678060 -0.5045555), wk = 0.0092593 k( 49) = ( 0.3333333 0.3344736 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3344736 0.1681852), wk = 0.0185185 k( 51) = ( 0.3333333 0.3344736 0.3363703), wk = 0.0185185 k( 52) = ( 0.3333333 0.3344736 -0.5045555), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4988646 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4988646 0.1681852), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4988646 0.3363703), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4988646 -0.5045555), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3321969 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3321969 0.1681852), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3321969 0.3363703), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3321969 -0.5045555), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1655293 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1655293 0.1681852), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1655293 0.3363703), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1655293 -0.5045555), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0017075 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0017075 0.1681852), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0017075 0.3363703), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0017075 -0.5045555), wk = 0.0046296 k( 69) = ( -0.5000000 0.1649601 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1649601 0.1681852), wk = 0.0185185 k( 71) = ( -0.5000000 0.1649601 0.3363703), wk = 0.0185185 k( 72) = ( -0.5000000 0.1649601 -0.5045555), wk = 0.0092593 k( 73) = ( -0.5000000 0.3316277 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3316277 0.1681852), wk = 0.0185185 k( 75) = ( -0.5000000 0.3316277 0.3363703), wk = 0.0185185 k( 76) = ( -0.5000000 0.3316277 -0.5045555), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5017105 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5017105 0.1681852), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5017105 0.3363703), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5017105 -0.5045555), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 17) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 41) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0185185 k( 43) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 45) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 47) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 49) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 56) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 65) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 69) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0185185 k( 71) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 72) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 73) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0185185 k( 75) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 76) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 101061 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21995 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 124, 48) NL pseudopotentials 0.11 Mb ( 62, 111) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2111) G-vector shells 0.01 Mb ( 1078) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 124, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.16 Mb ( 111, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.98148, renormalised to 40.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 49.4 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 63.6 secs total energy = -279.79436583 Ry Harris-Foulkes estimate = -280.80716963 Ry estimated scf accuracy < 2.27723090 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.69E-03, avg # of iterations = 3.9 total cpu time spent up to now is 80.5 secs total energy = -280.38843860 Ry Harris-Foulkes estimate = -280.48892941 Ry estimated scf accuracy < 0.30263875 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 91.8 secs total energy = -280.44039305 Ry Harris-Foulkes estimate = -280.44303161 Ry estimated scf accuracy < 0.02488398 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-05, avg # of iterations = 4.5 total cpu time spent up to now is 110.4 secs total energy = -280.44648879 Ry Harris-Foulkes estimate = -280.45697756 Ry estimated scf accuracy < 0.02372792 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.93E-05, avg # of iterations = 4.1 total cpu time spent up to now is 132.2 secs total energy = -280.44546778 Ry Harris-Foulkes estimate = -280.46447561 Ry estimated scf accuracy < 0.06220660 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.93E-05, avg # of iterations = 1.8 total cpu time spent up to now is 143.2 secs total energy = -280.45220563 Ry Harris-Foulkes estimate = -280.45260418 Ry estimated scf accuracy < 0.00191541 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-06, avg # of iterations = 4.2 total cpu time spent up to now is 166.1 secs total energy = -280.45480987 Ry Harris-Foulkes estimate = -280.45545327 Ry estimated scf accuracy < 0.00245177 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-06, avg # of iterations = 1.0 total cpu time spent up to now is 176.0 secs total energy = -280.45478888 Ry Harris-Foulkes estimate = -280.45491623 Ry estimated scf accuracy < 0.00068911 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 3.8 total cpu time spent up to now is 194.7 secs total energy = -280.45496920 Ry Harris-Foulkes estimate = -280.45496296 Ry estimated scf accuracy < 0.00005913 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 1.9 total cpu time spent up to now is 209.0 secs total energy = -280.45495584 Ry Harris-Foulkes estimate = -280.45497181 Ry estimated scf accuracy < 0.00009112 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 1.3 total cpu time spent up to now is 222.8 secs total energy = -280.45495342 Ry Harris-Foulkes estimate = -280.45495927 Ry estimated scf accuracy < 0.00003065 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.66E-08, avg # of iterations = 3.1 total cpu time spent up to now is 237.7 secs total energy = -280.45495722 Ry Harris-Foulkes estimate = -280.45495727 Ry estimated scf accuracy < 0.00000303 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.58E-09, avg # of iterations = 4.3 total cpu time spent up to now is 255.2 secs total energy = -280.45495758 Ry Harris-Foulkes estimate = -280.45495765 Ry estimated scf accuracy < 0.00000139 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 273.7 secs total energy = -280.45495777 Ry Harris-Foulkes estimate = -280.45495810 Ry estimated scf accuracy < 0.00000179 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-09, avg # of iterations = 2.2 total cpu time spent up to now is 287.2 secs total energy = -280.45495737 Ry Harris-Foulkes estimate = -280.45495790 Ry estimated scf accuracy < 0.00000180 Ry iteration # 16 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-09, avg # of iterations = 2.6 total cpu time spent up to now is 302.8 secs total energy = -280.45495756 Ry Harris-Foulkes estimate = -280.45495760 Ry estimated scf accuracy < 0.00000015 Ry iteration # 17 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.8 total cpu time spent up to now is 320.2 secs total energy = -280.45495760 Ry Harris-Foulkes estimate = -280.45495760 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-11, avg # of iterations = 4.0 total cpu time spent up to now is 343.1 secs total energy = -280.45495761 Ry Harris-Foulkes estimate = -280.45495761 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-11, avg # of iterations = 1.9 total cpu time spent up to now is 354.1 secs total energy = -280.45495761 Ry Harris-Foulkes estimate = -280.45495761 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-11, avg # of iterations = 3.9 total cpu time spent up to now is 371.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2773 PWs) bands (ev): -45.9857 -45.9857 -22.6958 -22.6958 -22.0576 -22.0576 -22.0205 -22.0205 -14.4097 -14.4097 -6.5060 -6.5060 -5.8788 -5.8788 -5.8017 -5.8017 -0.9486 -0.9486 0.9626 0.9626 0.9712 0.9712 7.9651 7.9651 8.1735 8.1735 8.1943 8.1943 9.0001 9.0001 9.0218 9.0218 9.2210 9.2210 9.8614 9.8614 9.9677 9.9677 10.0301 10.0301 12.5186 12.5186 12.6518 12.6518 12.7827 12.7827 14.6895 14.6895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2763 PWs) bands (ev): -45.9854 -45.9854 -22.6997 -22.6989 -22.0571 -22.0570 -22.0310 -22.0300 -14.3793 -14.3792 -6.5398 -6.5368 -5.8699 -5.8698 -5.7623 -5.7580 -0.8967 -0.8916 1.0101 1.0105 1.0455 1.0574 7.6503 7.6821 7.9731 8.0008 8.0900 8.0943 8.7134 8.7140 8.7619 8.7636 9.0780 9.0839 9.3031 9.3737 9.7939 9.8246 9.9255 9.9647 12.7381 12.7620 12.9430 12.9435 12.9680 12.9818 14.7894 14.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3364 ( 2761 PWs) bands (ev): -45.9848 -45.9848 -22.7072 -22.7064 -22.0561 -22.0559 -22.0507 -22.0495 -14.3169 -14.3168 -6.6787 -6.6764 -5.8517 -5.8516 -5.5841 -5.5801 -0.7924 -0.7866 1.1116 1.1122 1.2070 1.2206 6.8429 6.8508 7.7535 7.7567 7.8009 7.8044 8.3097 8.3361 8.3808 8.4054 8.8026 8.8131 8.8734 8.8803 9.4499 9.4806 9.5281 9.5357 12.8469 12.8513 13.6500 13.6582 13.7683 13.7766 14.7697 14.7752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5046 ( 2754 PWs) bands (ev): -45.9846 -45.9846 -22.7107 -22.7107 -22.0600 -22.0600 -22.0550 -22.0550 -14.2850 -14.2850 -6.7656 -6.7656 -5.8425 -5.8425 -5.4639 -5.4639 -0.7389 -0.7389 1.1655 1.1655 1.2966 1.2966 6.4468 6.4468 7.6113 7.6113 7.6296 7.6296 8.1487 8.1487 8.1982 8.1982 8.7045 8.7045 8.8115 8.8115 9.2623 9.2623 9.3868 9.3868 12.8864 12.8864 14.0457 14.0457 14.1648 14.1648 14.7439 14.7439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.0000 ( 2752 PWs) bands (ev): -45.9854 -45.9854 -22.6999 -22.6993 -22.0647 -22.0638 -22.0218 -22.0215 -14.3812 -14.3811 -6.5255 -6.5232 -5.8588 -5.8538 -5.7965 -5.7947 -0.8945 -0.8908 1.0116 1.0133 1.0492 1.0558 7.6237 7.6393 7.9833 7.9989 8.0973 8.0997 8.6837 8.7045 8.7974 8.7986 9.0451 9.0498 9.4802 9.5060 9.7818 9.7982 9.9038 9.9284 12.6011 12.6047 13.0177 13.0221 13.0738 13.0857 14.7109 14.7130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.1682 ( 2745 PWs) bands (ev): -45.9852 -45.9852 -22.7036 -22.7025 -22.0642 -22.0633 -22.0321 -22.0310 -14.3532 -14.3531 -6.5159 -6.5119 -5.8545 -5.8498 -5.7736 -5.7690 -0.8654 -0.8610 0.9950 0.9981 1.1420 1.1464 7.4145 7.4379 7.7509 7.7748 7.9899 8.0029 8.3215 8.3343 8.5508 8.5561 8.9495 8.9800 9.2237 9.2317 9.7148 9.7585 9.8568 9.8967 12.8822 12.9074 13.1150 13.1256 13.2148 13.2295 15.0533 15.0596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.3364 ( 2742 PWs) bands (ev): -45.9846 -45.9846 -22.7108 -22.7098 -22.0639 -22.0629 -22.0509 -22.0498 -14.2962 -14.2961 -6.5820 -6.5782 -5.8379 -5.8335 -5.6294 -5.6247 -0.8088 -0.7928 1.0541 1.0749 1.2115 1.2272 6.7633 6.7713 7.4644 7.4752 7.7130 7.7551 7.7809 7.8152 8.2725 8.3192 8.6561 8.6700 9.1073 9.1329 9.4171 9.4254 9.6709 9.6808 13.1068 13.1233 13.6930 13.7009 13.8260 13.8331 15.1279 15.1355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5046 ( 2738 PWs) bands (ev): -45.9843 -45.9843 -22.7143 -22.7138 -22.0655 -22.0652 -22.0574 -22.0571 -14.2670 -14.2670 -6.6433 -6.6407 -5.8245 -5.8207 -5.5229 -5.5209 -0.7795 -0.7562 1.1163 1.1450 1.2203 1.2214 6.3985 6.3998 7.3679 7.3710 7.5016 7.5064 7.6095 7.6112 8.1707 8.2322 8.7577 8.8000 8.8734 8.8950 9.3292 9.3560 9.5027 9.5124 13.1446 13.1593 14.0704 14.0735 14.1860 14.1887 15.1122 15.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 2749 PWs) bands (ev): -45.9850 -45.9850 -22.7080 -22.7075 -22.0791 -22.0783 -22.0228 -22.0226 -14.3227 -14.3226 -6.6482 -6.6464 -5.7969 -5.7958 -5.6932 -5.6916 -0.7886 -0.7844 1.1050 1.1057 1.2262 1.2348 6.7942 6.7979 7.7690 7.7703 7.8159 7.8175 8.2902 8.3259 8.5307 8.5373 8.6917 8.6986 8.8411 8.8673 9.5711 9.5735 9.6934 9.7009 12.6714 12.6730 13.7496 13.7543 13.7750 13.7832 14.7051 14.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1682 ( 2749 PWs) bands (ev): -45.9847 -45.9847 -22.7115 -22.7105 -22.0791 -22.0781 -22.0327 -22.0316 -14.3001 -14.3000 -6.5564 -6.5529 -5.7689 -5.7642 -5.7410 -5.7359 -0.8071 -0.7912 1.0518 1.0737 1.2199 1.2341 6.7223 6.7305 7.4563 7.4754 7.7652 7.8086 7.8184 7.8469 8.2052 8.2492 8.7013 8.7145 9.1131 9.1426 9.5144 9.5392 9.6844 9.7188 12.9783 12.9957 13.7524 13.7701 13.8069 13.8268 15.1015 15.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3364 ( 2726 PWs) bands (ev): -45.9841 -45.9841 -22.7182 -22.7171 -22.0800 -22.0789 -22.0498 -22.0487 -14.2540 -14.2540 -6.4066 -6.4013 -5.8111 -5.8057 -5.6862 -5.6810 -0.8300 -0.8101 0.9894 1.0051 1.1928 1.2312 6.5266 6.5328 6.8364 6.8420 7.1146 7.1267 7.7113 7.7297 7.9201 7.9315 8.7066 8.7106 9.1630 9.1796 9.3526 9.3669 10.0182 10.0200 13.6694 13.6920 13.8412 13.8487 14.1029 14.1096 15.3143 15.3237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.5046 ( 2740 PWs) bands (ev): -45.9838 -45.9838 -22.7216 -22.7210 -22.0816 -22.0810 -22.0564 -22.0563 -14.2306 -14.2306 -6.3651 -6.3607 -5.8085 -5.8029 -5.6405 -5.6385 -0.8387 -0.8174 0.9584 0.9590 1.2033 1.2309 6.2856 6.2879 6.6118 6.6138 6.8808 6.8827 7.5614 7.5630 7.8730 7.9008 8.7692 8.7709 9.1734 9.1935 9.2984 9.3053 10.1018 10.1037 13.7971 13.8109 14.1189 14.1222 14.3510 14.3527 15.3166 15.3246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.0000 ( 2750 PWs) bands (ev): -45.9847 -45.9847 -22.7120 -22.7120 -22.0861 -22.0861 -22.0228 -22.0228 -14.2929 -14.2929 -6.7309 -6.7309 -5.7863 -5.7863 -5.5888 -5.5888 -0.7358 -0.7358 1.1539 1.1539 1.3221 1.3221 6.3942 6.3942 7.6272 7.6272 7.6576 7.6576 8.1461 8.1461 8.4514 8.4514 8.5022 8.5022 8.6597 8.6597 9.4786 9.4786 9.5992 9.5992 12.7074 12.7074 14.0991 14.0991 14.1401 14.1401 14.6958 14.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.1682 ( 2754 PWs) bands (ev): -45.9844 -45.9844 -22.7156 -22.7147 -22.0865 -22.0859 -22.0326 -22.0315 -14.2730 -14.2730 -6.6095 -6.6069 -5.7585 -5.7547 -5.6485 -5.6464 -0.7778 -0.7541 1.1052 1.1408 1.2338 1.2404 6.3516 6.3569 7.3241 7.3410 7.5961 7.6225 7.6678 7.6722 8.0868 8.1449 8.7039 8.7406 8.9900 9.0170 9.4800 9.4885 9.5206 9.5526 13.0106 13.0272 14.0958 14.1118 14.1458 14.1618 15.0875 15.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.3364 ( 2726 PWs) bands (ev): -45.9839 -45.9839 -22.7220 -22.7211 -22.0878 -22.0870 -22.0492 -22.0480 -14.2326 -14.2326 -6.3425 -6.3384 -5.7701 -5.7670 -5.7106 -5.7052 -0.8388 -0.8168 0.9554 0.9657 1.2056 1.2283 6.2686 6.2712 6.5787 6.5800 6.9437 6.9510 7.6593 7.6672 7.7530 7.7704 8.8086 8.8134 9.1627 9.1823 9.3456 9.3694 10.0983 10.1021 13.7371 13.7523 14.1540 14.1594 14.3228 14.3291 15.3118 15.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.5046 ( 2728 PWs) bands (ev): -45.9836 -45.9836 -22.7250 -22.7250 -22.0892 -22.0892 -22.0556 -22.0556 -14.2121 -14.2121 -6.1873 -6.1873 -5.8290 -5.8290 -5.6986 -5.6986 -0.8586 -0.8586 0.8734 0.8734 1.2354 1.2354 6.1316 6.1316 6.3313 6.3313 6.6178 6.6178 7.5441 7.5441 7.7030 7.7030 8.6766 8.6766 9.3611 9.3611 9.5020 9.5020 10.2766 10.2766 14.1313 14.1313 14.1669 14.1669 14.5054 14.5054 15.3072 15.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0006-0.0000 ( 2752 PWs) bands (ev): -45.9854 -45.9854 -22.6999 -22.6993 -22.0647 -22.0638 -22.0218 -22.0215 -14.3812 -14.3811 -6.5254 -6.5232 -5.8588 -5.8538 -5.7965 -5.7947 -0.8945 -0.8908 1.0116 1.0133 1.0492 1.0558 7.6237 7.6393 7.9833 7.9989 8.0973 8.0997 8.6837 8.7045 8.7974 8.7986 9.0451 9.0498 9.4802 9.5060 9.7818 9.7982 9.9038 9.9284 12.6011 12.6047 13.0177 13.0221 13.0738 13.0857 14.7109 14.7130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0006 0.1682 ( 2745 PWs) bands (ev): -45.9852 -45.9852 -22.7036 -22.7025 -22.0642 -22.0633 -22.0321 -22.0310 -14.3532 -14.3531 -6.5159 -6.5119 -5.8545 -5.8498 -5.7736 -5.7690 -0.8654 -0.8610 0.9950 0.9981 1.1420 1.1464 7.4145 7.4379 7.7508 7.7747 7.9899 8.0029 8.3215 8.3343 8.5508 8.5561 8.9495 8.9801 9.2237 9.2317 9.7148 9.7585 9.8568 9.8967 12.8822 12.9075 13.1150 13.1256 13.2148 13.2295 15.0533 15.0596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0006 0.3364 ( 2742 PWs) bands (ev): -45.9846 -45.9846 -22.7108 -22.7098 -22.0639 -22.0629 -22.0509 -22.0498 -14.2962 -14.2961 -6.5820 -6.5782 -5.8379 -5.8336 -5.6294 -5.6247 -0.8088 -0.7928 1.0541 1.0749 1.2115 1.2272 6.7633 6.7713 7.4644 7.4752 7.7130 7.7551 7.7809 7.8152 8.2725 8.3192 8.6561 8.6700 9.1074 9.1329 9.4171 9.4254 9.6709 9.6808 13.1068 13.1233 13.6930 13.7009 13.8260 13.8331 15.1280 15.1355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0006-0.5046 ( 2738 PWs) bands (ev): -45.9843 -45.9843 -22.7143 -22.7138 -22.0655 -22.0652 -22.0574 -22.0571 -14.2670 -14.2670 -6.6433 -6.6407 -5.8245 -5.8207 -5.5229 -5.5209 -0.7795 -0.7562 1.1163 1.1450 1.2203 1.2214 6.3985 6.3998 7.3679 7.3710 7.5015 7.5064 7.6095 7.6112 8.1707 8.2322 8.7578 8.8000 8.8734 8.8950 9.3292 9.3560 9.5027 9.5124 13.1445 13.1593 14.0704 14.0735 14.1860 14.1887 15.1122 15.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672-0.0000 ( 2754 PWs) bands (ev): -45.9852 -45.9852 -22.7040 -22.7029 -22.0713 -22.0695 -22.0238 -22.0232 -14.3548 -14.3546 -6.5020 -6.4978 -5.8737 -5.8650 -5.7801 -5.7772 -0.8624 -0.8556 0.9998 1.0069 1.1424 1.1509 7.4049 7.4349 7.6469 7.6782 7.9924 8.0036 8.3417 8.3689 8.5749 8.5770 9.1403 9.1447 9.2837 9.3044 9.6234 9.6351 9.8154 9.8493 12.9096 12.9192 13.1260 13.1355 13.2089 13.2285 14.9945 14.9966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672 0.1682 ( 2741 PWs) bands (ev): -45.9849 -45.9849 -22.7075 -22.7060 -22.0706 -22.0687 -22.0341 -22.0329 -14.3289 -14.3288 -6.4659 -6.4605 -5.8566 -5.8478 -5.7727 -5.7674 -0.8647 -0.8579 0.9347 0.9350 1.2329 1.2349 7.1686 7.1822 7.6328 7.6554 7.7487 7.7703 8.2410 8.2671 8.2794 8.3147 8.6925 8.7134 9.3697 9.3781 9.6593 9.7187 9.7700 9.8231 13.0876 13.1165 13.2777 13.2794 13.3169 13.3270 15.7087 15.7159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672 0.3364 ( 2749 PWs) bands (ev): -45.9844 -45.9844 -22.7146 -22.7131 -22.0695 -22.0675 -22.0538 -22.0525 -14.2763 -14.2762 -6.4789 -6.4733 -5.8208 -5.8130 -5.6575 -5.6510 -0.8678 -0.8349 0.9110 0.9402 1.2327 1.2654 6.6766 6.6821 7.2839 7.2876 7.5932 7.6161 7.7930 7.8070 7.9781 8.0431 8.4237 8.4415 9.3722 9.3767 9.5300 9.5512 9.6375 9.6648 13.2593 13.2820 13.7684 13.7719 13.9090 13.9130 15.7338 15.7427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672-0.5046 ( 2742 PWs) bands (ev): -45.9841 -45.9841 -22.7181 -22.7169 -22.0689 -22.0669 -22.0628 -22.0623 -14.2495 -14.2495 -6.5186 -6.5141 -5.8022 -5.7954 -5.5576 -5.5533 -0.8644 -0.8159 0.9562 0.9829 1.1757 1.2104 6.3636 6.3656 7.1926 7.1943 7.4153 7.4211 7.6159 7.6185 7.9183 7.9702 8.4641 8.4711 9.3634 9.3806 9.4032 9.4200 9.4701 9.5214 13.3010 13.3228 14.1174 14.1177 14.2398 14.2404 15.7068 15.7164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3339-0.0000 ( 2744 PWs) bands (ev): -45.9847 -45.9847 -22.7119 -22.7107 -22.0847 -22.0828 -22.0257 -22.0252 -14.3015 -14.3014 -6.5473 -6.5443 -5.8103 -5.8046 -5.7192 -5.7181 -0.7961 -0.7893 1.0667 1.0759 1.2319 1.2382 6.7096 6.7182 7.3515 7.3571 7.7674 7.7826 7.8592 7.8770 8.3061 8.3074 8.8799 8.8802 9.1845 9.1891 9.3637 9.3654 9.6406 9.6572 13.0558 13.0579 13.7613 13.7658 13.7862 13.7988 15.0925 15.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3339 0.1682 ( 2747 PWs) bands (ev): -45.9844 -45.9844 -22.7152 -22.7137 -22.0842 -22.0823 -22.0359 -22.0347 -14.2800 -14.2799 -6.4500 -6.4456 -5.7831 -5.7760 -5.7403 -5.7372 -0.8563 -0.8381 0.9224 0.9390 1.2491 1.2647 6.6424 6.6516 7.2036 7.2109 7.6338 7.6390 7.8646 7.8827 8.0188 8.0542 8.5474 8.5550 9.3731 9.3812 9.4730 9.5074 9.6264 9.6515 13.2808 13.2941 13.8080 13.8248 13.8354 13.8553 15.6980 15.7058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3339 0.3364 ( 2740 PWs) bands (ev): -45.9839 -45.9839 -22.7219 -22.7203 -22.0838 -22.0818 -22.0545 -22.0533 -14.2363 -14.2363 -6.2877 -6.2816 -5.7878 -5.7806 -5.6801 -5.6737 -0.9529 -0.9169 0.7795 0.7907 1.1207 1.1682 6.4889 6.4961 6.8976 6.9163 7.1370 7.1463 7.6661 7.6979 7.9026 7.9352 8.2331 8.2622 9.3594 9.3793 9.5532 9.5582 9.9814 9.9872 13.7981 13.8184 13.9533 13.9622 14.1700 14.1758 16.0715 16.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3339-0.5046 ( 2742 PWs) bands (ev): -45.9836 -45.9836 -22.7252 -22.7240 -22.0841 -22.0824 -22.0624 -22.0622 -14.2141 -14.2141 -6.2389 -6.2339 -5.7741 -5.7671 -5.6258 -5.6211 -0.9935 -0.9449 0.7503 0.7572 1.0123 1.0662 6.2737 6.2762 6.8564 6.8607 6.8884 6.8924 7.5573 7.5637 7.8748 7.9157 8.2346 8.2376 9.4172 9.4276 9.5097 9.5218 10.0870 10.0912 13.8990 13.9162 14.2197 14.2201 14.4168 14.4174 16.0719 16.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4994 0.0000 ( 2752 PWs) bands (ev): -45.9845 -45.9845 -22.7157 -22.7151 -22.0913 -22.0903 -22.0261 -22.0258 -14.2747 -14.2746 -6.6024 -6.6021 -5.7730 -5.7728 -5.6490 -5.6480 -0.7611 -0.7585 1.1290 1.1341 1.2444 1.2459 6.3559 6.3607 7.2684 7.2788 7.5816 7.6022 7.6277 7.6280 8.2390 8.2398 8.7526 8.7529 9.2442 9.2467 9.2990 9.3006 9.4137 9.4213 13.0957 13.0958 14.1055 14.1057 14.1381 14.1454 15.1034 15.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4994 0.1682 ( 2744 PWs) bands (ev): -45.9842 -45.9842 -22.7190 -22.7179 -22.0910 -22.0899 -22.0361 -22.0349 -14.2553 -14.2553 -6.4801 -6.4779 -5.7402 -5.7366 -5.6815 -5.6795 -0.8487 -0.8232 0.9685 0.9887 1.1927 1.2062 6.3353 6.3411 7.1267 7.1282 7.5257 7.5331 7.6001 7.6079 7.9539 7.9778 8.6407 8.6488 9.3184 9.3287 9.4021 9.4075 9.4621 9.4756 13.3276 13.3399 14.1337 14.1412 14.1818 14.1905 15.6727 15.6800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4994 0.3364 ( 2745 PWs) bands (ev): -45.9836 -45.9836 -22.7255 -22.7243 -22.0910 -22.0899 -22.0542 -22.0530 -14.2161 -14.2161 -6.2142 -6.2102 -5.7521 -5.7494 -5.6792 -5.6736 -0.9838 -0.9536 0.7531 0.7681 1.0179 1.0524 6.2722 6.2750 6.7643 6.7845 6.9816 7.0003 7.5944 7.6545 7.7966 7.8789 8.2614 8.2918 9.4143 9.4279 9.4766 9.4905 10.0927 10.0949 13.9224 13.9335 14.2361 14.2434 14.3796 14.3851 16.0501 16.0575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4994-0.5046 ( 2738 PWs) bands (ev): -45.9834 -45.9834 -22.7286 -22.7279 -22.0916 -22.0907 -22.0617 -22.0616 -14.1962 -14.1962 -6.0616 -6.0606 -5.7874 -5.7870 -5.6592 -5.6565 -1.0393 -1.0123 0.6823 0.6862 0.9082 0.9455 6.1307 6.1312 6.6183 6.6190 6.7747 6.7771 7.6438 7.6490 7.8213 7.8301 8.0462 8.0470 9.5395 9.5416 9.6295 9.6314 10.2937 10.2939 14.2542 14.2613 14.2703 14.2736 14.5655 14.5659 16.0332 16.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.0000 ( 2746 PWs) bands (ev): -45.9847 -45.9847 -22.7113 -22.7112 -22.0838 -22.0837 -22.0255 -22.0255 -14.3021 -14.3021 -6.5435 -6.5423 -5.8059 -5.8031 -5.7217 -5.7204 -0.7957 -0.7945 1.0730 1.0742 1.2238 1.2244 6.7489 6.7508 7.4971 7.5205 7.6427 7.6631 7.7940 7.7943 8.2950 8.2951 8.8398 8.8410 9.2784 9.2810 9.3574 9.3585 9.6025 9.6057 13.0773 13.0786 13.7696 13.7716 13.8204 13.8207 15.1006 15.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.1682 ( 2746 PWs) bands (ev): -45.9844 -45.9844 -22.7149 -22.7140 -22.0834 -22.0831 -22.0358 -22.0348 -14.2805 -14.2805 -6.4474 -6.4444 -5.7782 -5.7748 -5.7417 -5.7398 -0.8579 -0.8406 0.9228 0.9386 1.2418 1.2574 6.6803 6.6838 7.2760 7.2784 7.6206 7.6235 7.7611 7.7831 8.0200 8.0601 8.5451 8.5582 9.4038 9.4163 9.4698 9.4718 9.6080 9.6172 13.2933 13.3060 13.8088 13.8164 13.8918 13.8988 15.6929 15.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.3364 ( 2744 PWs) bands (ev): -45.9839 -45.9839 -22.7216 -22.7206 -22.0830 -22.0825 -22.0545 -22.0533 -14.2366 -14.2365 -6.2892 -6.2845 -5.7840 -5.7805 -5.6767 -5.6726 -0.9445 -0.9280 0.7797 0.7928 1.1295 1.1459 6.5170 6.5208 6.9095 6.9272 7.1407 7.1509 7.6848 7.7474 7.8801 7.9431 8.2037 8.2203 9.2744 9.2842 9.5680 9.5792 9.9819 9.9863 13.8691 13.8861 13.9675 13.9774 14.1601 14.1663 16.0423 16.0465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328-0.5046 ( 2738 PWs) bands (ev): -45.9836 -45.9836 -22.7246 -22.7246 -22.0832 -22.0832 -22.0623 -22.0623 -14.2142 -14.2142 -6.2433 -6.2401 -5.7689 -5.7655 -5.6200 -5.6198 -0.9721 -0.9686 0.7576 0.7582 1.0280 1.0317 6.2832 6.2848 6.8820 6.8829 6.9003 6.9034 7.6159 7.6178 7.8773 7.8889 8.1812 8.1851 9.3357 9.3379 9.5088 9.5173 10.0908 10.0923 13.9940 13.9949 14.2300 14.2350 14.4030 14.4057 16.0408 16.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1661-0.0000 ( 2745 PWs) bands (ev): -45.9852 -45.9852 -22.7034 -22.7034 -22.0703 -22.0703 -22.0235 -22.0235 -14.3553 -14.3553 -6.4969 -6.4969 -5.8680 -5.8680 -5.7796 -5.7796 -0.8616 -0.8616 1.0037 1.0037 1.1389 1.1389 7.4379 7.4379 7.7728 7.7728 8.0095 8.0095 8.2158 8.2158 8.5635 8.5635 9.1954 9.1954 9.2712 9.2712 9.6167 9.6167 9.7886 9.7886 13.0270 13.0270 13.0461 13.0461 13.2769 13.2769 15.0084 15.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1661 0.1682 ( 2742 PWs) bands (ev): -45.9849 -45.9849 -22.7072 -22.7063 -22.0697 -22.0696 -22.0341 -22.0330 -14.3294 -14.3293 -6.4632 -6.4601 -5.8511 -5.8507 -5.7716 -5.7683 -0.8656 -0.8614 0.9335 0.9336 1.2280 1.2295 7.1992 7.2078 7.7049 7.7074 7.7612 7.7649 8.2202 8.2309 8.2690 8.2717 8.6655 8.6781 9.4056 9.4105 9.6427 9.6543 9.7473 9.7508 13.1530 13.1748 13.2747 13.2774 13.3541 13.3644 15.7199 15.7235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1661 0.3364 ( 2750 PWs) bands (ev): -45.9844 -45.9844 -22.7143 -22.7134 -22.0685 -22.0684 -22.0537 -22.0526 -14.2766 -14.2765 -6.4798 -6.4766 -5.8152 -5.8150 -5.6537 -5.6499 -0.8551 -0.8515 0.9243 0.9243 1.2449 1.2458 6.6878 6.6949 7.2854 7.2868 7.6345 7.6345 7.8651 7.8765 8.0055 8.0118 8.4082 8.4116 9.2600 9.2620 9.5156 9.5191 9.6231 9.6274 13.4095 13.4168 13.7926 13.7959 13.8720 13.8772 15.6809 15.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1661-0.5046 ( 2746 PWs) bands (ev): -45.9841 -45.9841 -22.7175 -22.7175 -22.0678 -22.0678 -22.0626 -22.0626 -14.2496 -14.2496 -6.5199 -6.5199 -5.7969 -5.7969 -5.5519 -5.5519 -0.8423 -0.8423 0.9707 0.9707 1.1872 1.1872 6.3658 6.3658 7.2243 7.2243 7.5114 7.5114 7.5868 7.5868 7.9259 7.9259 8.5315 8.5315 9.1465 9.1465 9.4230 9.4230 9.4841 9.4841 13.4601 13.4601 14.1308 14.1308 14.2263 14.2263 15.6483 15.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0011-0.0000 ( 2749 PWs) bands (ev): -45.9850 -45.9850 -22.7080 -22.7075 -22.0791 -22.0783 -22.0228 -22.0226 -14.3227 -14.3226 -6.6482 -6.6464 -5.7969 -5.7958 -5.6933 -5.6916 -0.7886 -0.7844 1.1050 1.1057 1.2262 1.2348 6.7941 6.7978 7.7690 7.7703 7.8159 7.8175 8.2902 8.3259 8.5306 8.5372 8.6917 8.6986 8.8411 8.8673 9.5712 9.5736 9.6935 9.7009 12.6714 12.6730 13.7495 13.7543 13.7750 13.7832 14.7051 14.7091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0011 0.1682 ( 2749 PWs) bands (ev): -45.9847 -45.9847 -22.7115 -22.7105 -22.0791 -22.0781 -22.0327 -22.0316 -14.3001 -14.3000 -6.5564 -6.5529 -5.7689 -5.7642 -5.7410 -5.7359 -0.8071 -0.7912 1.0518 1.0737 1.2199 1.2341 6.7223 6.7305 7.4563 7.4754 7.7652 7.8086 7.8183 7.8469 8.2052 8.2492 8.7013 8.7145 9.1132 9.1426 9.5144 9.5392 9.6844 9.7189 12.9783 12.9957 13.7523 13.7701 13.8068 13.8268 15.1015 15.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0011 0.3364 ( 2726 PWs) bands (ev): -45.9841 -45.9841 -22.7182 -22.7171 -22.0800 -22.0789 -22.0498 -22.0487 -14.2540 -14.2540 -6.4066 -6.4013 -5.8111 -5.8058 -5.6862 -5.6810 -0.8300 -0.8101 0.9894 1.0051 1.1928 1.2312 6.5265 6.5327 6.8364 6.8420 7.1146 7.1267 7.7113 7.7297 7.9201 7.9315 8.7066 8.7106 9.1630 9.1796 9.3526 9.3669 10.0181 10.0199 13.6694 13.6920 13.8412 13.8487 14.1029 14.1096 15.3143 15.3237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0011-0.5046 ( 2740 PWs) bands (ev): -45.9838 -45.9838 -22.7216 -22.7210 -22.0816 -22.0810 -22.0564 -22.0563 -14.2306 -14.2306 -6.3651 -6.3607 -5.8085 -5.8029 -5.6405 -5.6385 -0.8387 -0.8174 0.9584 0.9590 1.2033 1.2309 6.2855 6.2879 6.6118 6.6138 6.8808 6.8827 7.5614 7.5630 7.8730 7.9008 8.7692 8.7709 9.1734 9.1935 9.2984 9.3053 10.1018 10.1037 13.7971 13.8109 14.1189 14.1222 14.3510 14.3527 15.3166 15.3246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1678-0.0000 ( 2744 PWs) bands (ev): -45.9847 -45.9847 -22.7119 -22.7107 -22.0847 -22.0828 -22.0257 -22.0252 -14.3015 -14.3014 -6.5472 -6.5443 -5.8102 -5.8046 -5.7192 -5.7181 -0.7961 -0.7893 1.0667 1.0759 1.2319 1.2382 6.7095 6.7182 7.3515 7.3572 7.7674 7.7827 7.8592 7.8770 8.3061 8.3073 8.8799 8.8802 9.1845 9.1891 9.3637 9.3654 9.6406 9.6572 13.0559 13.0580 13.7613 13.7658 13.7862 13.7988 15.0925 15.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1678 0.1682 ( 2747 PWs) bands (ev): -45.9844 -45.9844 -22.7152 -22.7137 -22.0842 -22.0823 -22.0359 -22.0347 -14.2800 -14.2799 -6.4499 -6.4456 -5.7831 -5.7760 -5.7403 -5.7372 -0.8563 -0.8381 0.9224 0.9390 1.2491 1.2647 6.6424 6.6516 7.2036 7.2109 7.6338 7.6390 7.8646 7.8827 8.0188 8.0542 8.5474 8.5550 9.3731 9.3813 9.4730 9.5074 9.6264 9.6515 13.2809 13.2941 13.8080 13.8248 13.8354 13.8553 15.6980 15.7058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1678 0.3364 ( 2740 PWs) bands (ev): -45.9839 -45.9839 -22.7219 -22.7203 -22.0838 -22.0818 -22.0545 -22.0533 -14.2363 -14.2363 -6.2877 -6.2816 -5.7878 -5.7806 -5.6801 -5.6737 -0.9529 -0.9169 0.7795 0.7907 1.1207 1.1682 6.4889 6.4961 6.8975 6.9163 7.1370 7.1463 7.6661 7.6979 7.9026 7.9352 8.2332 8.2622 9.3594 9.3793 9.5533 9.5582 9.9814 9.9871 13.7981 13.8184 13.9533 13.9622 14.1700 14.1758 16.0715 16.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1678-0.5046 ( 2742 PWs) bands (ev): -45.9836 -45.9836 -22.7252 -22.7240 -22.0841 -22.0824 -22.0624 -22.0622 -14.2141 -14.2141 -6.2389 -6.2339 -5.7741 -5.7671 -5.6258 -5.6211 -0.9935 -0.9449 0.7503 0.7572 1.0123 1.0662 6.2737 6.2762 6.8564 6.8607 6.8884 6.8924 7.5573 7.5637 7.8748 7.9157 8.2346 8.2377 9.4172 9.4276 9.5097 9.5218 10.0870 10.0912 13.8990 13.9162 14.2197 14.2201 14.4168 14.4174 16.0719 16.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3345-0.0000 ( 2730 PWs) bands (ev): -45.9842 -45.9842 -22.7192 -22.7180 -22.0961 -22.0942 -22.0294 -22.0289 -14.2590 -14.2589 -6.3640 -6.3594 -5.8532 -5.8438 -5.7212 -5.7179 -0.8078 -0.8007 1.0129 1.0318 1.2237 1.2276 6.5082 6.5173 6.6893 6.6917 7.2302 7.2463 7.7323 7.7345 7.9226 7.9242 9.0124 9.0234 9.0304 9.0311 9.3812 9.4000 9.9169 9.9184 13.7143 13.7205 13.8386 13.8450 14.0765 14.0870 15.3610 15.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3345 0.1682 ( 2739 PWs) bands (ev): -45.9840 -45.9840 -22.7224 -22.7209 -22.0955 -22.0935 -22.0399 -22.0386 -14.2397 -14.2397 -6.2509 -6.2454 -5.8188 -5.8107 -5.7062 -5.7041 -0.9391 -0.9113 0.7871 0.8153 1.1375 1.1630 6.4844 6.4910 6.7794 6.8035 7.2308 7.2371 7.6724 7.7661 7.8824 7.9721 8.2871 8.3076 9.3696 9.3764 9.6299 9.6447 9.8656 9.8751 13.8417 13.8565 13.9377 13.9515 14.1390 14.1494 16.1318 16.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3345 0.3364 ( 2745 PWs) bands (ev): -45.9834 -45.9834 -22.7289 -22.7273 -22.0941 -22.0920 -22.0595 -22.0582 -14.2007 -14.2006 -6.0441 -6.0372 -5.7487 -5.7409 -5.6510 -5.6452 -1.1577 -1.1163 0.5154 0.5204 0.8229 0.8744 6.4191 6.4211 6.9345 6.9499 7.0018 7.0086 7.4181 7.4217 7.8084 7.8448 8.0139 8.0171 9.7480 9.7695 9.8173 9.8313 10.0041 10.0082 14.1741 14.1892 14.2689 14.2798 14.3329 14.3358 17.1465 17.1601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3345-0.5046 ( 2742 PWs) bands (ev): -45.9831 -45.9831 -22.7321 -22.7308 -22.0934 -22.0913 -22.0688 -22.0681 -14.1808 -14.1808 -5.9659 -5.9613 -5.7105 -5.7042 -5.5918 -5.5862 -1.2544 -1.2037 0.4283 0.4353 0.6229 0.6742 6.2134 6.2157 6.8305 6.8312 7.0295 7.0298 7.2972 7.3337 7.8196 7.8851 8.0505 8.0512 9.7383 9.7398 9.9906 10.0047 10.1366 10.1392 14.3043 14.3153 14.4436 14.4454 14.5661 14.5662 16.9819 17.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4989 0.0000 ( 2752 PWs) bands (ev): -45.9840 -45.9840 -22.7229 -22.7222 -22.1020 -22.1010 -22.0305 -22.0302 -14.2377 -14.2376 -6.3052 -6.3037 -5.7869 -5.7813 -5.7646 -5.7612 -0.8117 -0.8082 0.9860 0.9964 1.2274 1.2306 6.2790 6.2818 6.5375 6.5379 6.9225 6.9285 7.6230 7.6233 7.8280 7.8286 8.8840 8.8843 9.2268 9.2590 9.3736 9.4133 9.9774 9.9816 13.7954 13.7954 14.1226 14.1228 14.3138 14.3183 15.4145 15.4148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4989 0.1682 ( 2750 PWs) bands (ev): -45.9837 -45.9837 -22.7261 -22.7249 -22.1013 -22.1002 -22.0410 -22.0398 -14.2195 -14.2195 -6.1812 -6.1793 -5.7578 -5.7522 -5.7303 -5.7249 -0.9736 -0.9403 0.7721 0.7897 1.0222 1.0584 6.2822 6.2844 6.7380 6.7550 6.9655 6.9808 7.5931 7.6435 7.8320 7.9026 8.2807 8.3090 9.4842 9.5009 9.5627 9.5819 9.9650 9.9688 13.9248 13.9339 14.2076 14.2140 14.3767 14.3812 16.1704 16.1777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4989 0.3364 ( 2751 PWs) bands (ev): -45.9832 -45.9832 -22.7323 -22.7312 -22.1000 -22.0989 -22.0606 -22.0593 -14.1827 -14.1827 -5.9261 -5.9230 -5.7192 -5.7162 -5.6300 -5.6271 -1.2441 -1.2076 0.4367 0.4523 0.6217 0.6648 6.2258 6.2284 6.8333 6.8466 7.0102 7.0160 7.3077 7.3262 7.8368 7.8705 8.0688 8.0729 9.8286 9.8302 9.9241 9.9329 10.1113 10.1135 14.3015 14.3088 14.4863 14.4936 14.5065 14.5161 17.0802 17.0915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4989-0.5046 ( 2732 PWs) bands (ev): -45.9829 -45.9829 -22.7353 -22.7346 -22.0993 -22.0982 -22.0695 -22.0692 -14.1641 -14.1641 -5.7974 -5.7952 -5.7002 -5.6984 -5.5726 -5.5692 -1.3619 -1.3350 0.3261 0.3350 0.3956 0.4345 6.0843 6.0848 6.6233 6.6235 6.9574 6.9592 7.4664 7.4918 7.8717 7.9042 8.0429 8.0465 9.9505 9.9505 10.0579 10.0608 10.3285 10.3299 14.5381 14.5415 14.5523 14.5565 14.6964 14.6975 16.8720 16.8866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3322 0.0000 ( 2738 PWs) bands (ev): -45.9842 -45.9842 -22.7186 -22.7186 -22.0952 -22.0952 -22.0292 -22.0292 -14.2596 -14.2596 -6.3586 -6.3586 -5.8425 -5.8425 -5.7252 -5.7252 -0.8071 -0.8071 1.0197 1.0197 1.2196 1.2196 6.5608 6.5608 6.8778 6.8778 6.9893 6.9893 7.7596 7.7596 7.8925 7.8925 8.9842 8.9842 9.0243 9.0243 9.4576 9.4576 9.9073 9.9073 13.7685 13.7685 13.8138 13.8138 14.0896 14.0896 15.3787 15.3787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3322 0.1682 ( 2737 PWs) bands (ev): -45.9840 -45.9840 -22.7221 -22.7212 -22.0945 -22.0944 -22.0398 -22.0387 -14.2402 -14.2402 -6.2472 -6.2451 -5.8090 -5.8089 -5.7102 -5.7097 -0.9405 -0.9149 0.7982 0.7985 1.1305 1.1629 6.5343 6.5388 6.9770 6.9776 7.0004 7.0142 7.6947 7.7080 7.8893 7.8917 8.3120 8.3354 9.3769 9.3900 9.6518 9.6521 9.8598 9.8609 13.8379 13.8484 13.9576 13.9591 14.1642 14.1670 16.1505 16.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3322 0.3364 ( 2742 PWs) bands (ev): -45.9834 -45.9834 -22.7285 -22.7276 -22.0931 -22.0930 -22.0595 -22.0583 -14.2009 -14.2009 -6.0466 -6.0424 -5.7389 -5.7385 -5.6495 -5.6471 -1.1508 -1.1263 0.5163 0.5181 0.8318 0.8590 6.4685 6.4706 6.9692 6.9715 6.9854 6.9921 7.3690 7.3700 7.8101 7.8302 8.0109 8.0156 9.7147 9.7157 9.8235 9.8275 10.0239 10.0249 14.1970 14.2075 14.3003 14.3046 14.3175 14.3205 17.1427 17.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3322-0.5046 ( 2734 PWs) bands (ev): -45.9831 -45.9831 -22.7314 -22.7314 -22.0923 -22.0923 -22.0684 -22.0684 -14.1810 -14.1810 -5.9725 -5.9725 -5.7007 -5.7007 -5.5852 -5.5852 -1.2302 -1.2302 0.4352 0.4352 0.6416 0.6416 6.2375 6.2375 6.8890 6.8890 6.9706 6.9706 7.3414 7.3414 7.8312 7.8312 8.0362 8.0362 9.6867 9.6867 10.0000 10.0000 10.1418 10.1418 14.3476 14.3476 14.4594 14.4594 14.5537 14.5537 17.0056 17.0056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1655-0.0000 ( 2746 PWs) bands (ev): -45.9847 -45.9847 -22.7113 -22.7112 -22.0838 -22.0837 -22.0255 -22.0255 -14.3021 -14.3021 -6.5435 -6.5423 -5.8059 -5.8031 -5.7218 -5.7205 -0.7957 -0.7945 1.0730 1.0742 1.2238 1.2244 6.7489 6.7508 7.4971 7.5205 7.6427 7.6631 7.7940 7.7943 8.2950 8.2951 8.8398 8.8410 9.2784 9.2810 9.3574 9.3585 9.6025 9.6057 13.0773 13.0787 13.7696 13.7716 13.8204 13.8207 15.1006 15.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1655 0.1682 ( 2746 PWs) bands (ev): -45.9844 -45.9844 -22.7149 -22.7140 -22.0834 -22.0831 -22.0358 -22.0347 -14.2805 -14.2805 -6.4474 -6.4444 -5.7783 -5.7748 -5.7417 -5.7399 -0.8579 -0.8406 0.9228 0.9386 1.2418 1.2574 6.6802 6.6838 7.2760 7.2784 7.6206 7.6235 7.7612 7.7831 8.0200 8.0601 8.5452 8.5582 9.4038 9.4163 9.4699 9.4718 9.6079 9.6172 13.2933 13.3060 13.8087 13.8164 13.8918 13.8988 15.6929 15.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1655 0.3364 ( 2744 PWs) bands (ev): -45.9839 -45.9839 -22.7216 -22.7206 -22.0830 -22.0825 -22.0545 -22.0533 -14.2366 -14.2365 -6.2892 -6.2845 -5.7841 -5.7806 -5.6767 -5.6726 -0.9445 -0.9280 0.7797 0.7928 1.1295 1.1459 6.5170 6.5208 6.9095 6.9272 7.1407 7.1509 7.6848 7.7474 7.8801 7.9431 8.2038 8.2203 9.2744 9.2842 9.5680 9.5792 9.9819 9.9863 13.8691 13.8861 13.9675 13.9774 14.1601 14.1663 16.0423 16.0465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1655-0.5046 ( 2738 PWs) bands (ev): -45.9836 -45.9836 -22.7246 -22.7246 -22.0832 -22.0832 -22.0623 -22.0623 -14.2142 -14.2142 -6.2433 -6.2401 -5.7689 -5.7655 -5.6200 -5.6198 -0.9721 -0.9686 0.7576 0.7582 1.0280 1.0317 6.2832 6.2848 6.8820 6.8829 6.9003 6.9034 7.6159 7.6178 7.8773 7.8889 8.1812 8.1851 9.3357 9.3379 9.5088 9.5173 10.0908 10.0923 13.9940 13.9949 14.2300 14.2350 14.4030 14.4057 16.0408 16.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0017 0.0000 ( 2750 PWs) bands (ev): -45.9847 -45.9847 -22.7120 -22.7120 -22.0861 -22.0861 -22.0228 -22.0228 -14.2929 -14.2929 -6.7309 -6.7309 -5.7863 -5.7863 -5.5888 -5.5888 -0.7358 -0.7358 1.1539 1.1539 1.3221 1.3221 6.3942 6.3942 7.6272 7.6272 7.6576 7.6576 8.1461 8.1461 8.4514 8.4514 8.5022 8.5022 8.6597 8.6597 9.4786 9.4786 9.5992 9.5992 12.7074 12.7074 14.0991 14.0991 14.1401 14.1401 14.6958 14.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0017 0.1682 ( 2754 PWs) bands (ev): -45.9844 -45.9844 -22.7156 -22.7147 -22.0865 -22.0859 -22.0326 -22.0315 -14.2730 -14.2730 -6.6094 -6.6069 -5.7585 -5.7547 -5.6486 -5.6464 -0.7778 -0.7541 1.1052 1.1408 1.2338 1.2404 6.3516 6.3569 7.3241 7.3410 7.5961 7.6225 7.6678 7.6722 8.0868 8.1449 8.7040 8.7406 8.9900 9.0170 9.4799 9.4885 9.5206 9.5526 13.0106 13.0272 14.0958 14.1118 14.1458 14.1618 15.0875 15.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0017 0.3364 ( 2726 PWs) bands (ev): -45.9839 -45.9839 -22.7220 -22.7211 -22.0878 -22.0870 -22.0492 -22.0480 -14.2326 -14.2326 -6.3425 -6.3383 -5.7701 -5.7670 -5.7106 -5.7052 -0.8388 -0.8168 0.9554 0.9657 1.2056 1.2283 6.2686 6.2712 6.5787 6.5800 6.9437 6.9509 7.6593 7.6672 7.7530 7.7704 8.8086 8.8134 9.1628 9.1823 9.3456 9.3694 10.0982 10.1021 13.7371 13.7523 14.1540 14.1594 14.3228 14.3291 15.3118 15.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0017-0.5046 ( 2728 PWs) bands (ev): -45.9836 -45.9836 -22.7250 -22.7250 -22.0892 -22.0892 -22.0556 -22.0556 -14.2121 -14.2121 -6.1872 -6.1872 -5.8290 -5.8290 -5.6986 -5.6986 -0.8586 -0.8586 0.8734 0.8734 1.2354 1.2354 6.1316 6.1316 6.3313 6.3313 6.6178 6.6178 7.5440 7.5440 7.7031 7.7031 8.6766 8.6766 9.3612 9.3612 9.5020 9.5020 10.2766 10.2766 14.1313 14.1313 14.1669 14.1669 14.5054 14.5054 15.3072 15.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1650 0.0000 ( 2752 PWs) bands (ev): -45.9845 -45.9845 -22.7157 -22.7151 -22.0913 -22.0903 -22.0261 -22.0258 -14.2747 -14.2746 -6.6024 -6.6021 -5.7730 -5.7728 -5.6491 -5.6480 -0.7611 -0.7585 1.1290 1.1341 1.2444 1.2459 6.3558 6.3607 7.2684 7.2788 7.5816 7.6022 7.6277 7.6280 8.2390 8.2398 8.7526 8.7529 9.2443 9.2468 9.2990 9.3006 9.4137 9.4213 13.0957 13.0958 14.1055 14.1057 14.1380 14.1453 15.1034 15.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1650 0.1682 ( 2744 PWs) bands (ev): -45.9842 -45.9842 -22.7190 -22.7179 -22.0910 -22.0899 -22.0361 -22.0349 -14.2553 -14.2553 -6.4801 -6.4779 -5.7402 -5.7366 -5.6815 -5.6795 -0.8487 -0.8232 0.9685 0.9887 1.1927 1.2062 6.3353 6.3411 7.1267 7.1282 7.5257 7.5331 7.6001 7.6079 7.9539 7.9778 8.6407 8.6488 9.3184 9.3287 9.4021 9.4075 9.4621 9.4756 13.3276 13.3399 14.1337 14.1412 14.1818 14.1905 15.6727 15.6800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1650 0.3364 ( 2745 PWs) bands (ev): -45.9836 -45.9836 -22.7255 -22.7243 -22.0910 -22.0899 -22.0542 -22.0530 -14.2161 -14.2161 -6.2142 -6.2102 -5.7521 -5.7495 -5.6792 -5.6735 -0.9838 -0.9536 0.7531 0.7681 1.0179 1.0524 6.2722 6.2750 6.7643 6.7845 6.9816 7.0002 7.5944 7.6545 7.7966 7.8789 8.2614 8.2918 9.4143 9.4279 9.4766 9.4906 10.0927 10.0949 13.9224 13.9335 14.2361 14.2434 14.3796 14.3851 16.0501 16.0576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1650-0.5046 ( 2738 PWs) bands (ev): -45.9834 -45.9834 -22.7286 -22.7279 -22.0916 -22.0907 -22.0617 -22.0616 -14.1962 -14.1962 -6.0616 -6.0606 -5.7874 -5.7871 -5.6592 -5.6565 -1.0393 -1.0123 0.6823 0.6862 0.9082 0.9455 6.1307 6.1311 6.6182 6.6190 6.7747 6.7771 7.6438 7.6490 7.8213 7.8301 8.0462 8.0470 9.5395 9.5416 9.6295 9.6315 10.2937 10.2938 14.2542 14.2613 14.2703 14.2736 14.5655 14.5659 16.0332 16.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3316 0.0000 ( 2752 PWs) bands (ev): -45.9840 -45.9840 -22.7229 -22.7222 -22.1020 -22.1010 -22.0305 -22.0302 -14.2377 -14.2376 -6.3052 -6.3037 -5.7869 -5.7813 -5.7646 -5.7612 -0.8117 -0.8082 0.9860 0.9964 1.2274 1.2306 6.2790 6.2817 6.5375 6.5379 6.9225 6.9285 7.6230 7.6233 7.8280 7.8286 8.8840 8.8843 9.2268 9.2590 9.3736 9.4133 9.9774 9.9816 13.7954 13.7954 14.1226 14.1227 14.3138 14.3183 15.4145 15.4148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3316 0.1682 ( 2750 PWs) bands (ev): -45.9837 -45.9837 -22.7261 -22.7249 -22.1013 -22.1002 -22.0410 -22.0398 -14.2195 -14.2195 -6.1812 -6.1793 -5.7578 -5.7522 -5.7303 -5.7249 -0.9736 -0.9403 0.7721 0.7897 1.0222 1.0584 6.2822 6.2844 6.7380 6.7550 6.9655 6.9808 7.5931 7.6435 7.8320 7.9026 8.2807 8.3090 9.4842 9.5009 9.5627 9.5819 9.9650 9.9688 13.9248 13.9339 14.2076 14.2140 14.3767 14.3812 16.1704 16.1777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3316 0.3364 ( 2751 PWs) bands (ev): -45.9832 -45.9832 -22.7323 -22.7312 -22.1000 -22.0989 -22.0606 -22.0593 -14.1827 -14.1827 -5.9261 -5.9229 -5.7193 -5.7162 -5.6300 -5.6270 -1.2441 -1.2076 0.4367 0.4523 0.6217 0.6648 6.2258 6.2284 6.8333 6.8466 7.0102 7.0161 7.3077 7.3262 7.8368 7.8705 8.0688 8.0729 9.8286 9.8302 9.9241 9.9330 10.1113 10.1135 14.3015 14.3088 14.4863 14.4936 14.5065 14.5161 17.0802 17.0916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3316-0.5046 ( 2732 PWs) bands (ev): -45.9829 -45.9829 -22.7353 -22.7346 -22.0993 -22.0983 -22.0695 -22.0692 -14.1641 -14.1641 -5.7973 -5.7952 -5.7002 -5.6985 -5.5726 -5.5692 -1.3619 -1.3350 0.3261 0.3350 0.3956 0.4345 6.0843 6.0848 6.6233 6.6235 6.9574 6.9593 7.4664 7.4918 7.8717 7.9042 8.0429 8.0465 9.9505 9.9505 10.0579 10.0608 10.3285 10.3299 14.5382 14.5415 14.5523 14.5565 14.6964 14.6975 16.8720 16.8866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5017 0.0000 ( 2728 PWs) bands (ev): -45.9837 -45.9837 -22.7261 -22.7261 -22.1072 -22.1072 -22.0317 -22.0317 -14.2189 -14.2189 -6.0986 -6.0986 -5.8408 -5.8408 -5.8217 -5.8217 -0.8356 -0.8356 0.9129 0.9129 1.2489 1.2489 6.1439 6.1439 6.3029 6.3029 6.5994 6.5994 7.6223 7.6223 7.6294 7.6294 8.7349 8.7349 9.4488 9.4488 9.5926 9.5926 10.1432 10.1432 14.1162 14.1162 14.1408 14.1408 14.4750 14.4750 15.4640 15.4640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5017 0.1682 ( 2740 PWs) bands (ev): -45.9835 -45.9835 -22.7296 -22.7286 -22.1065 -22.1065 -22.0425 -22.0414 -14.2013 -14.2013 -5.9645 -5.9627 -5.7976 -5.7928 -5.7831 -5.7830 -1.0283 -0.9890 0.7193 0.7202 0.9028 0.9505 6.1467 6.1502 6.5969 6.5980 6.7501 6.7512 7.6634 7.6791 7.7749 7.7783 8.1244 8.1254 9.6376 9.6403 9.7135 9.7156 10.1604 10.1607 14.1965 14.2059 14.2705 14.2717 14.5395 14.5410 16.1997 16.2076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5017 0.3364 ( 2748 PWs) bands (ev): -45.9829 -45.9829 -22.7358 -22.7348 -22.1052 -22.1051 -22.0623 -22.0611 -14.1658 -14.1658 -5.7139 -5.7087 -5.6992 -5.6939 -5.6730 -5.6697 -1.3625 -1.3234 0.3489 0.3582 0.3848 0.4192 6.0951 6.0962 6.5998 6.6003 6.9749 6.9765 7.4530 7.4859 7.8711 7.9118 8.0547 8.0612 10.0774 10.0775 10.0834 10.0861 10.1974 10.2015 14.4837 14.4889 14.5970 14.5976 14.6679 14.6696 16.9967 17.0220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5017-0.5046 ( 2784 PWs) bands (ev): -45.9827 -45.9827 -22.7387 -22.7387 -22.1046 -22.1046 -22.0714 -22.0714 -14.1479 -14.1479 -5.6662 -5.6662 -5.6438 -5.6438 -5.5242 -5.5242 -1.5052 -1.5052 0.1594 0.1594 0.1973 0.1973 5.9700 5.9700 6.6024 6.6024 6.6346 6.6346 7.6391 7.6391 8.0912 8.0912 8.1120 8.1120 10.2105 10.2105 10.3359 10.3359 10.3544 10.3544 14.6790 14.6790 14.7282 14.7282 14.7908 14.7908 16.9262 16.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.2623 ev ! total energy = -280.45495762 Ry Harris-Foulkes estimate = -280.45495761 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -73.22601195 Ry hartree contribution = 60.81778057 Ry xc contribution = -61.51548238 Ry ewald contribution = -206.53124386 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file BaTiO3.save init_run : 7.14s CPU 20.56s WALL ( 1 calls) electrons : 317.44s CPU 322.29s WALL ( 1 calls) Called by init_run: wfcinit : 3.71s CPU 5.17s WALL ( 1 calls) potinit : 0.41s CPU 1.95s WALL ( 1 calls) Called by electrons: c_bands : 273.88s CPU 276.56s WALL ( 20 calls) sum_band : 36.72s CPU 37.23s WALL ( 20 calls) v_of_rho : 0.46s CPU 1.09s WALL ( 21 calls) v_h : 0.05s CPU 0.05s WALL ( 21 calls) v_xc : 0.41s CPU 0.76s WALL ( 21 calls) newd : 5.99s CPU 6.21s WALL ( 21 calls) mix_rho : 0.43s CPU 1.22s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.79s WALL ( 3280 calls) cegterg : 264.71s CPU 267.02s WALL ( 1600 calls) Called by sum_band: sum_band:bec : 3.62s CPU 4.19s WALL ( 1600 calls) addusdens : 2.70s CPU 2.70s WALL ( 20 calls) Called by *egterg: h_psi : 128.09s CPU 132.06s WALL ( 6539 calls) s_psi : 14.40s CPU 14.55s WALL ( 6539 calls) g_psi : 0.20s CPU 0.24s WALL ( 4859 calls) cdiaghg : 78.54s CPU 78.06s WALL ( 6459 calls) cegterg:over : 19.26s CPU 17.99s WALL ( 4859 calls) cegterg:upda : 1.87s CPU 3.33s WALL ( 4859 calls) cegterg:last : 1.00s CPU 1.57s WALL ( 1600 calls) Called by h_psi: h_psi:vloc : 100.71s CPU 103.58s WALL ( 6539 calls) h_psi:vnl : 27.23s CPU 28.17s WALL ( 6539 calls) add_vuspsi : 8.54s CPU 10.57s WALL ( 6539 calls) General routines calbec : 25.59s CPU 23.95s WALL ( 8139 calls) fft : 1.03s CPU 1.99s WALL ( 635 calls) ffts : 0.10s CPU 0.26s WALL ( 164 calls) fftw : 112.47s CPU 113.76s WALL ( 922884 calls) interpolate : 0.34s CPU 0.52s WALL ( 164 calls) Parallel routines fft_scatter : 79.93s CPU 80.76s WALL ( 923683 calls) PWSCF : 5m38.33s CPU 6m25.82s WALL This run was terminated on: 16: 5:35 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=