Program PWSCF v.5.1.1 starts on 9Oct2015 at 21:15: 4 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 2084 447 74 Max 55 20 7 2088 466 80 Sum 2593 945 293 100129 21791 3703 bravais-lattice index = 14 lattice parameter (alat) = 7.5230 a.u. unit-cell volume = 428.8068 (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)= 7.523029 celldm(2)= 1.000000 celldm(3)= 1.007130 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.003055 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.003055 0.999995 0.000000 ) a(3) = ( 0.000000 0.000000 1.007130 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.003055 -0.000000 ) b(2) = ( 0.000000 1.000005 -0.000000 ) b(3) = ( 0.000000 0.000000 0.992921 ) 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 0.1654868), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3309735), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.4964603), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666674 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666674 0.1654868), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666674 0.3309735), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666674 -0.4964603), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333349 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333349 0.1654868), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333349 0.3309735), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333349 -0.4964603), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000023 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000023 0.1654868), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000023 0.3309735), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000023 -0.4964603), wk = 0.0046296 k( 17) = ( 0.1666667 0.0005092 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0005092 0.1654868), wk = 0.0185185 k( 19) = ( 0.1666667 0.0005092 0.3309735), wk = 0.0185185 k( 20) = ( 0.1666667 0.0005092 -0.4964603), wk = 0.0092593 k( 21) = ( 0.1666667 0.1671766 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1671766 0.1654868), wk = 0.0185185 k( 23) = ( 0.1666667 0.1671766 0.3309735), wk = 0.0185185 k( 24) = ( 0.1666667 0.1671766 -0.4964603), wk = 0.0092593 k( 25) = ( 0.1666667 0.3338441 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3338441 0.1654868), wk = 0.0185185 k( 27) = ( 0.1666667 0.3338441 0.3309735), wk = 0.0185185 k( 28) = ( 0.1666667 0.3338441 -0.4964603), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4994932 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4994932 0.1654868), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4994932 0.3309735), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4994932 -0.4964603), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3328257 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3328257 0.1654868), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3328257 0.3309735), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3328257 -0.4964603), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1661583 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1661583 0.1654868), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1661583 0.3309735), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1661583 -0.4964603), wk = 0.0092593 k( 41) = ( 0.3333333 0.0010184 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0010184 0.1654868), wk = 0.0185185 k( 43) = ( 0.3333333 0.0010184 0.3309735), wk = 0.0185185 k( 44) = ( 0.3333333 0.0010184 -0.4964603), wk = 0.0092593 k( 45) = ( 0.3333333 0.1676858 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1676858 0.1654868), wk = 0.0185185 k( 47) = ( 0.3333333 0.1676858 0.3309735), wk = 0.0185185 k( 48) = ( 0.3333333 0.1676858 -0.4964603), wk = 0.0092593 k( 49) = ( 0.3333333 0.3343532 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3343532 0.1654868), wk = 0.0185185 k( 51) = ( 0.3333333 0.3343532 0.3309735), wk = 0.0185185 k( 52) = ( 0.3333333 0.3343532 -0.4964603), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4989840 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4989840 0.1654868), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4989840 0.3309735), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4989840 -0.4964603), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3323165 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3323165 0.1654868), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3323165 0.3309735), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3323165 -0.4964603), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1656491 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1656491 0.1654868), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1656491 0.3309735), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1656491 -0.4964603), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0015275 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0015275 0.1654868), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0015275 0.3309735), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0015275 -0.4964603), wk = 0.0046296 k( 69) = ( -0.5000000 0.1651399 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1651399 0.1654868), wk = 0.0185185 k( 71) = ( -0.5000000 0.1651399 0.3309735), wk = 0.0185185 k( 72) = ( -0.5000000 0.1651399 -0.4964603), wk = 0.0092593 k( 73) = ( -0.5000000 0.3318074 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3318074 0.1654868), wk = 0.0185185 k( 75) = ( -0.5000000 0.3318074 0.3309735), wk = 0.0185185 k( 76) = ( -0.5000000 0.3318074 -0.4964603), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5015299 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5015299 0.1654868), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5015299 0.3309735), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5015299 -0.4964603), 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: 100129 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21791 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 ( 2086) G-vector shells 0.01 Mb ( 1042) 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 165.7 secs per-process dynamical memory: 54.2 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 183.9 secs total energy = -278.93606225 Ry Harris-Foulkes estimate = -279.19007871 Ry estimated scf accuracy < 0.62997834 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.4 total cpu time spent up to now is 200.1 secs total energy = -279.00931573 Ry Harris-Foulkes estimate = -279.13896037 Ry estimated scf accuracy < 0.49389112 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 1.7 total cpu time spent up to now is 211.0 secs total energy = -279.04203487 Ry Harris-Foulkes estimate = -279.11535980 Ry estimated scf accuracy < 0.45152783 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 1.1 total cpu time spent up to now is 221.0 secs total energy = -279.08849517 Ry Harris-Foulkes estimate = -279.10953564 Ry estimated scf accuracy < 0.13775067 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 1.4 total cpu time spent up to now is 231.5 secs total energy = -279.09187598 Ry Harris-Foulkes estimate = -279.09745770 Ry estimated scf accuracy < 0.01516255 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 4.4 total cpu time spent up to now is 252.2 secs total energy = -279.09901602 Ry Harris-Foulkes estimate = -279.10152970 Ry estimated scf accuracy < 0.01732678 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 1.0 total cpu time spent up to now is 262.1 secs total energy = -279.09820922 Ry Harris-Foulkes estimate = -279.09954190 Ry estimated scf accuracy < 0.00470079 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 3.8 total cpu time spent up to now is 277.1 secs total energy = -279.09944945 Ry Harris-Foulkes estimate = -279.09955178 Ry estimated scf accuracy < 0.00138003 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-06, avg # of iterations = 1.5 total cpu time spent up to now is 287.5 secs total energy = -279.09938944 Ry Harris-Foulkes estimate = -279.09948105 Ry estimated scf accuracy < 0.00083806 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 1.6 total cpu time spent up to now is 298.1 secs total energy = -279.09937328 Ry Harris-Foulkes estimate = -279.09942365 Ry estimated scf accuracy < 0.00030669 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-07, avg # of iterations = 3.4 total cpu time spent up to now is 311.0 secs total energy = -279.09940209 Ry Harris-Foulkes estimate = -279.09940458 Ry estimated scf accuracy < 0.00001970 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-08, avg # of iterations = 4.3 total cpu time spent up to now is 328.6 secs total energy = -279.09941056 Ry Harris-Foulkes estimate = -279.09941125 Ry estimated scf accuracy < 0.00000263 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-09, avg # of iterations = 3.6 total cpu time spent up to now is 345.3 secs total energy = -279.09941120 Ry Harris-Foulkes estimate = -279.09941149 Ry estimated scf accuracy < 0.00000083 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 2.1 total cpu time spent up to now is 359.3 secs total energy = -279.09941120 Ry Harris-Foulkes estimate = -279.09941127 Ry estimated scf accuracy < 0.00000022 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.47E-10, avg # of iterations = 3.8 total cpu time spent up to now is 376.4 secs total energy = -279.09941132 Ry Harris-Foulkes estimate = -279.09941131 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 1.9 total cpu time spent up to now is 387.3 secs total energy = -279.09941131 Ry Harris-Foulkes estimate = -279.09941132 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.3 total cpu time spent up to now is 401.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -46.3922 -46.3922 -24.8167 -24.8167 -22.5636 -22.5636 -22.1705 -22.1705 -16.8835 -16.8835 -7.1439 -7.1439 -6.5367 -6.5367 -4.7028 -4.7028 -2.3610 -2.3610 -0.6260 -0.6260 0.3767 0.3767 7.6624 7.6624 7.8113 7.8113 7.8459 7.8459 8.0702 8.0702 8.7003 8.7003 8.8515 8.8515 8.9132 8.9132 8.9654 8.9654 10.4452 10.4452 10.5171 10.5171 10.5884 10.5884 10.7738 10.7738 12.0870 12.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.8798 0.8798 0.0375 0.0375 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1655 ( 2713 PWs) bands (ev): -46.3934 -46.3933 -24.9660 -24.9629 -22.5626 -22.5597 -22.1649 -22.1649 -16.3954 -16.3924 -7.1363 -7.1351 -6.5283 -6.5283 -4.7549 -4.7498 -2.7142 -2.5776 -0.8031 -0.7940 -0.5648 -0.4337 7.4086 7.4414 7.4742 7.4893 7.7028 7.7640 8.1390 8.1531 8.9058 8.9068 9.0137 9.0141 9.4273 9.4314 9.5695 9.5786 10.3671 10.3725 10.4392 10.4394 10.5230 10.5245 11.7922 11.8448 12.1506 12.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9995 0.8261 0.8096 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3310 ( 2724 PWs) bands (ev): -46.3958 -46.3958 -25.2335 -25.2309 -22.5557 -22.5534 -22.1539 -22.1539 -15.3342 -15.3301 -7.1659 -7.1648 -6.5115 -6.5115 -4.8474 -4.8359 -3.6525 -3.5020 -1.7866 -1.6458 -1.0609 -1.0593 7.2924 7.2937 7.3264 7.3311 7.6441 7.6555 7.7991 7.8064 9.0907 9.0917 9.1923 9.1924 10.0283 10.0454 10.0586 10.0781 10.1012 10.1022 10.9967 11.0309 11.2211 11.2243 12.2826 12.2831 13.9165 13.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4965 ( 2730 PWs) bands (ev): -46.3970 -46.3970 -25.3544 -25.3544 -22.5506 -22.5506 -22.1485 -22.1485 -14.7302 -14.7302 -7.2360 -7.2360 -6.5030 -6.5030 -4.8479 -4.8479 -4.2704 -4.2704 -2.0449 -2.0449 -1.1980 -1.1980 7.2687 7.2687 7.3098 7.3098 7.6234 7.6234 7.6641 7.6641 9.2423 9.2423 9.3441 9.3441 9.8188 9.8188 9.8554 9.8554 9.9074 9.9074 12.0341 12.0341 12.2678 12.2678 12.3575 12.3575 14.3361 14.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2715 PWs) bands (ev): -46.3919 -46.3919 -24.8160 -24.8160 -22.5719 -22.5705 -22.1793 -22.1777 -16.8677 -16.8677 -7.0651 -7.0644 -6.5150 -6.5127 -4.7874 -4.7804 -2.3036 -2.2849 -0.5738 -0.5608 0.4182 0.4190 6.9251 6.9267 7.1484 7.1541 7.7113 7.7345 7.9839 7.9882 8.5353 8.5433 8.7762 8.7897 8.7899 8.8072 9.8662 9.8696 9.8959 9.8993 10.3687 10.3762 10.7238 10.7250 11.0753 11.0912 12.5276 12.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1655 ( 2718 PWs) bands (ev): -46.3931 -46.3930 -24.9653 -24.9621 -22.5704 -22.5672 -22.1738 -22.1722 -16.3796 -16.3766 -7.0522 -7.0508 -6.5017 -6.4995 -4.8446 -4.8364 -2.6597 -2.5236 -0.7767 -0.7420 -0.5362 -0.4061 6.7712 6.7741 7.3861 7.4201 7.5100 7.5560 7.9558 7.9994 8.5469 8.5642 8.8686 8.8888 9.4947 9.5156 9.8337 9.8411 10.1659 10.1784 10.2504 10.2700 10.6537 10.6548 12.1550 12.1976 12.5852 12.5987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3310 ( 2720 PWs) bands (ev): -46.3955 -46.3955 -25.2322 -25.2296 -22.5634 -22.5607 -22.1626 -22.1611 -15.3182 -15.3140 -7.0671 -7.0655 -6.4730 -6.4709 -4.9598 -4.9476 -3.6209 -3.4800 -1.7686 -1.6294 -1.0621 -1.0308 6.7632 6.7671 7.3261 7.3312 7.5249 7.5435 7.8604 7.8821 8.6963 8.7120 8.9379 8.9586 9.8014 9.8049 9.8944 9.9008 10.4715 10.4741 11.0386 11.0749 11.2464 11.2655 12.6766 12.6885 14.0843 14.1155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.4965 ( 2726 PWs) bands (ev): -46.3967 -46.3967 -25.3530 -25.3530 -22.5587 -22.5574 -22.1571 -22.1556 -14.7140 -14.7140 -7.1265 -7.1254 -6.4578 -6.4556 -5.0007 -4.9826 -4.2514 -4.2313 -2.0457 -2.0113 -1.2148 -1.1748 6.7981 6.8025 7.3336 7.3337 7.4220 7.4240 7.8635 7.8732 8.6671 8.6757 9.0297 9.0441 9.6576 9.6589 10.0256 10.0322 10.2035 10.2046 12.0433 12.0590 12.2504 12.2609 12.7199 12.7309 14.5498 14.5511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2737 PWs) bands (ev): -46.3913 -46.3913 -24.8150 -24.8150 -22.5884 -22.5870 -22.1944 -22.1928 -16.8361 -16.8360 -6.8966 -6.8952 -6.5089 -6.5061 -4.8892 -4.8838 -2.1780 -2.1628 -0.4447 -0.4348 0.5098 0.5102 5.9508 5.9560 6.0608 6.0615 7.4432 7.4505 8.0591 8.0601 8.3043 8.3087 8.6075 8.6105 8.8481 8.8523 9.2357 9.2368 10.1065 10.1087 10.3965 10.3972 11.2576 11.2587 11.3792 11.3858 13.3733 13.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1655 ( 2712 PWs) bands (ev): -46.3925 -46.3924 -24.9635 -24.9604 -22.5867 -22.5834 -22.1886 -22.1870 -16.3478 -16.3448 -6.8840 -6.8821 -6.4716 -6.4688 -4.9626 -4.9565 -2.5602 -2.4282 -0.6966 -0.6553 -0.4790 -0.3487 5.8529 5.8582 6.6485 6.6504 7.4130 7.4252 7.7951 7.8247 8.1277 8.1422 8.6933 8.6981 9.4215 9.4411 9.5474 9.5543 9.9474 9.9523 10.5422 10.5435 11.2569 11.2632 12.5097 12.5494 13.4020 13.4113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5374 0.5138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3310 ( 2702 PWs) bands (ev): -46.3949 -46.3948 -25.2296 -25.2269 -22.5793 -22.5767 -22.1772 -22.1758 -15.2858 -15.2815 -6.8937 -6.8916 -6.3734 -6.3706 -5.1408 -5.1315 -3.5771 -3.4534 -1.7305 -1.5986 -1.0306 -0.9999 5.8657 5.8695 7.1883 7.1965 7.4644 7.4744 7.6533 7.6722 8.2287 8.2326 8.5010 8.5098 9.5354 9.5381 9.9288 9.9343 10.6612 10.6645 11.0732 11.0916 11.7405 11.7484 13.4524 13.4631 14.1733 14.1986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.4965 ( 2714 PWs) bands (ev): -46.3961 -46.3961 -25.3501 -25.3500 -22.5746 -22.5733 -22.1716 -22.1702 -14.6811 -14.6810 -6.9398 -6.9384 -6.3095 -6.3067 -5.2516 -5.2396 -4.2280 -4.2140 -2.0123 -1.9787 -1.2010 -1.1620 5.8825 5.8862 7.0489 7.0506 7.4638 7.4645 8.0837 8.0864 8.2470 8.2607 8.4467 8.4539 9.2530 9.2568 10.2133 10.2196 10.6031 10.6036 12.0934 12.1070 12.4374 12.4466 13.4634 13.4742 14.5796 14.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0130 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2738 PWs) bands (ev): -46.3910 -46.3910 -24.8144 -24.8144 -22.5963 -22.5963 -22.2004 -22.2004 -16.8201 -16.8201 -6.7836 -6.7836 -6.5526 -6.5526 -4.9029 -4.9029 -2.1111 -2.1111 -0.3684 -0.3684 0.5608 0.5608 5.4033 5.4033 5.7354 5.7354 7.2673 7.2673 8.1014 8.1014 8.2635 8.2635 8.6991 8.6991 8.8394 8.8394 8.8869 8.8869 9.9795 9.9795 10.3259 10.3259 11.4644 11.4644 11.7414 11.7414 13.7802 13.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1655 ( 2724 PWs) bands (ev): -46.3922 -46.3921 -24.9627 -24.9595 -22.5951 -22.5922 -22.1949 -22.1946 -16.3318 -16.3288 -6.7881 -6.7868 -6.4871 -6.4853 -4.9847 -4.9827 -2.5135 -2.3846 -0.6470 -0.6128 -0.4516 -0.3189 5.4081 5.4109 6.3303 6.3347 7.3620 7.3646 7.6974 7.6979 8.0067 8.0432 8.5939 8.5973 9.3440 9.3566 9.5663 9.5717 9.8030 9.8064 10.4827 10.4833 11.7495 11.7561 12.6066 12.6439 13.7994 13.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3310 ( 2718 PWs) bands (ev): -46.3946 -46.3945 -25.2283 -25.2256 -22.5877 -22.5854 -22.1835 -22.1833 -15.2693 -15.2650 -6.8215 -6.8200 -6.3180 -6.3154 -5.2022 -5.1957 -3.5634 -3.4480 -1.7102 -1.5841 -1.0017 -0.9941 5.4358 5.4371 7.1111 7.1237 7.4218 7.4392 7.5781 7.5821 7.9419 7.9430 8.3995 8.4037 9.3678 9.3697 10.0395 10.0401 10.6912 10.6919 11.0763 11.0913 12.1086 12.1145 13.8339 13.8365 14.1903 14.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.4965 ( 2708 PWs) bands (ev): -46.3958 -46.3958 -25.3485 -25.3485 -22.5823 -22.5823 -22.1777 -22.1777 -14.6643 -14.6643 -6.8694 -6.8694 -6.1956 -6.1956 -5.3636 -5.3636 -4.2242 -4.2242 -1.9790 -1.9790 -1.1719 -1.1719 5.4507 5.4507 6.8874 6.8874 7.5913 7.5913 7.8864 7.8864 8.1238 8.1238 8.4012 8.4012 9.0695 9.0695 10.2822 10.2822 10.7548 10.7548 12.1044 12.1044 12.6704 12.6704 13.8474 13.8474 14.5586 14.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0005-0.0000 ( 2715 PWs) bands (ev): -46.3919 -46.3919 -24.8160 -24.8160 -22.5719 -22.5705 -22.1793 -22.1777 -16.8677 -16.8677 -7.0651 -7.0644 -6.5150 -6.5127 -4.7874 -4.7804 -2.3036 -2.2849 -0.5738 -0.5608 0.4182 0.4190 6.9251 6.9267 7.1484 7.1541 7.7113 7.7345 7.9839 7.9882 8.5353 8.5433 8.7762 8.7897 8.7899 8.8072 9.8662 9.8696 9.8959 9.8993 10.3687 10.3762 10.7238 10.7250 11.0753 11.0912 12.5276 12.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0005 0.1655 ( 2718 PWs) bands (ev): -46.3931 -46.3930 -24.9653 -24.9621 -22.5704 -22.5672 -22.1738 -22.1722 -16.3796 -16.3766 -7.0522 -7.0508 -6.5017 -6.4995 -4.8446 -4.8364 -2.6597 -2.5236 -0.7767 -0.7420 -0.5362 -0.4061 6.7712 6.7741 7.3861 7.4201 7.5100 7.5560 7.9558 7.9994 8.5469 8.5642 8.8686 8.8888 9.4947 9.5156 9.8337 9.8411 10.1659 10.1784 10.2504 10.2700 10.6537 10.6548 12.1550 12.1976 12.5852 12.5987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0005 0.3310 ( 2720 PWs) bands (ev): -46.3955 -46.3955 -25.2322 -25.2296 -22.5634 -22.5607 -22.1626 -22.1611 -15.3182 -15.3140 -7.0671 -7.0655 -6.4730 -6.4709 -4.9598 -4.9476 -3.6209 -3.4800 -1.7686 -1.6294 -1.0621 -1.0308 6.7632 6.7671 7.3261 7.3312 7.5249 7.5435 7.8604 7.8820 8.6963 8.7120 8.9379 8.9586 9.8014 9.8049 9.8944 9.9008 10.4715 10.4741 11.0386 11.0749 11.2464 11.2655 12.6766 12.6885 14.0843 14.1155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0005-0.4965 ( 2726 PWs) bands (ev): -46.3967 -46.3967 -25.3530 -25.3530 -22.5587 -22.5574 -22.1571 -22.1556 -14.7140 -14.7140 -7.1265 -7.1254 -6.4578 -6.4556 -5.0007 -4.9826 -4.2514 -4.2313 -2.0457 -2.0113 -1.2148 -1.1748 6.7981 6.8025 7.3336 7.3337 7.4220 7.4240 7.8635 7.8732 8.6671 8.6757 9.0297 9.0441 9.6576 9.6589 10.0256 10.0322 10.2035 10.2046 12.0433 12.0590 12.2504 12.2609 12.7199 12.7309 14.5498 14.5511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2720 PWs) bands (ev): -46.3916 -46.3916 -24.8155 -24.8155 -22.5800 -22.5771 -22.1886 -22.1853 -16.8525 -16.8524 -6.9788 -6.9787 -6.4870 -6.4843 -4.8452 -4.8315 -2.2938 -2.2507 -0.5628 -0.5283 0.4544 0.4576 6.8496 6.8556 6.9848 6.9956 7.1265 7.1294 7.2029 7.2392 8.0749 8.0833 8.9223 8.9322 9.6202 9.6212 9.7422 9.7556 10.0495 10.0640 10.4374 10.4411 10.6618 10.6630 11.2418 11.2561 12.7950 12.8151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9995 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672 0.1655 ( 2715 PWs) bands (ev): -46.3928 -46.3927 -24.9644 -24.9613 -22.5781 -22.5741 -22.1829 -22.1798 -16.3644 -16.3614 -6.9597 -6.9585 -6.4722 -6.4694 -4.9025 -4.8865 -2.6582 -2.5047 -0.8300 -0.7156 -0.4741 -0.4009 6.6448 6.6462 6.8885 6.8974 7.4214 7.4252 7.6636 7.6795 8.1303 8.1409 8.9638 8.9759 9.4840 9.4899 10.0136 10.0316 10.1250 10.1394 10.5301 10.5468 10.6575 10.6647 12.4230 12.4697 12.8427 12.8616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7385 0.4522 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672 0.3310 ( 2716 PWs) bands (ev): -46.3952 -46.3951 -25.2310 -25.2283 -22.5710 -22.5675 -22.1716 -22.1686 -15.3028 -15.2986 -6.9554 -6.9536 -6.4416 -6.4383 -5.0231 -4.9994 -3.6310 -3.4749 -1.8208 -1.6477 -1.0909 -1.0254 6.6629 6.6641 6.8421 6.8530 7.5681 7.5710 7.8624 7.8994 8.1904 8.1999 9.1707 9.1760 9.4270 9.4311 10.0647 10.0681 10.4689 10.4710 11.1898 11.2700 11.3170 11.3841 12.9313 12.9499 14.5674 14.6074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672-0.4965 ( 2720 PWs) bands (ev): -46.3964 -46.3964 -25.3515 -25.3515 -22.5665 -22.5639 -22.1660 -22.1631 -14.6985 -14.6985 -7.0011 -6.9998 -6.4255 -6.4220 -5.0765 -5.0416 -4.2648 -4.2252 -2.1131 -2.0439 -1.2598 -1.1782 6.7428 6.7450 6.8554 6.8640 7.5347 7.5411 7.8260 7.8427 8.0679 8.0745 9.3299 9.3338 9.7017 9.7071 9.9512 9.9552 10.2336 10.2352 12.1113 12.1532 12.2890 12.3211 12.9517 12.9689 15.0898 15.1001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3338-0.0000 ( 2718 PWs) bands (ev): -46.3909 -46.3909 -24.8143 -24.8143 -22.5957 -22.5927 -22.2042 -22.2009 -16.8220 -16.8219 -6.7973 -6.7952 -6.4623 -6.4617 -4.9104 -4.8986 -2.2416 -2.1952 -0.5267 -0.4860 0.5294 0.5336 5.9382 5.9443 6.1027 6.1033 6.9722 6.9836 7.0958 7.0979 7.6155 7.6248 9.0059 9.0080 9.3265 9.3334 9.9392 9.9413 10.2613 10.2617 10.3611 10.3612 11.2509 11.2521 11.4672 11.4720 13.5043 13.5180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3338 0.1655 ( 2718 PWs) bands (ev): -46.3922 -46.3921 -24.9628 -24.9596 -22.5936 -22.5896 -22.1984 -22.1952 -16.3339 -16.3308 -6.7745 -6.7731 -6.4306 -6.4297 -4.9710 -4.9569 -2.6267 -2.4761 -0.8353 -0.7159 -0.4482 -0.3650 5.8447 5.8501 6.6283 6.6362 6.8529 6.8565 7.4146 7.4229 7.7318 7.7525 9.0015 9.0113 9.1868 9.1955 10.0402 10.0446 10.3317 10.3380 10.5752 10.5787 11.3126 11.3231 12.7126 12.7523 13.5409 13.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0932 0.0736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3338 0.3310 ( 2713 PWs) bands (ev): -46.3946 -46.3945 -25.2283 -25.2256 -22.5864 -22.5828 -22.1870 -22.1840 -15.2719 -15.2675 -6.7569 -6.7558 -6.3506 -6.3486 -5.1198 -5.0984 -3.6304 -3.4839 -1.8510 -1.6815 -1.1562 -1.0892 5.8558 5.8597 6.7387 6.7420 7.3278 7.3474 7.5705 7.6282 7.9089 7.9330 8.9757 8.9790 9.5121 9.5173 9.9000 9.9013 10.5908 10.5920 11.4147 11.4419 11.8165 11.8337 13.5832 13.5983 14.7917 14.8209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0315 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3338-0.4965 ( 2712 PWs) bands (ev): -46.3958 -46.3958 -25.3485 -25.3485 -22.5817 -22.5791 -22.1813 -22.1783 -14.6673 -14.6672 -6.7850 -6.7845 -6.3002 -6.2975 -5.2160 -5.1852 -4.2755 -4.2392 -2.1671 -2.0948 -1.3507 -1.2651 5.8731 5.8772 6.8014 6.8066 7.3765 7.3823 7.4196 7.4264 8.1815 8.2004 9.1965 9.1970 9.4431 9.4515 10.0790 10.0816 10.5381 10.5389 12.2705 12.3074 12.5032 12.5313 13.5851 13.6006 15.1717 15.1915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6096 0.5965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995 0.0000 ( 2718 PWs) bands (ev): -46.3906 -46.3906 -24.8137 -24.8137 -22.6032 -22.6017 -22.2106 -22.2089 -16.8067 -16.8067 -6.6779 -6.6685 -6.5040 -6.4941 -4.9122 -4.9070 -2.2017 -2.1715 -0.5018 -0.4714 0.5687 0.5726 5.4063 5.4066 5.7835 5.7836 6.9474 6.9547 7.1328 7.1349 7.4221 7.4275 9.0551 9.0649 9.2063 9.2187 10.0086 10.0088 10.1136 10.1143 10.2362 10.2389 11.5468 11.5485 11.7415 11.7417 13.8913 13.8962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995 0.1655 ( 2726 PWs) bands (ev): -46.3919 -46.3918 -24.9619 -24.9588 -22.6015 -22.5982 -22.2049 -22.2032 -16.3185 -16.3155 -6.6709 -6.6645 -6.4428 -6.4356 -4.9750 -4.9682 -2.5970 -2.4670 -0.8002 -0.7333 -0.4724 -0.3403 5.4099 5.4127 6.3578 6.3634 6.8866 6.8939 7.1578 7.1644 7.7006 7.7186 8.9614 8.9719 9.1426 9.1510 9.9652 9.9686 10.3985 10.4037 10.4721 10.4804 11.7839 11.7914 12.8034 12.8375 13.9231 13.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995 0.3310 ( 2710 PWs) bands (ev): -46.3943 -46.3942 -25.2270 -25.2243 -22.5940 -22.5913 -22.1933 -22.1918 -15.2563 -15.2519 -6.6789 -6.6760 -6.2914 -6.2877 -5.1471 -5.1347 -3.6216 -3.4995 -1.8281 -1.6963 -1.1954 -1.1585 5.4345 5.4357 6.7790 6.7846 7.0809 7.1021 7.4990 7.5570 7.7890 7.8316 8.8992 8.9044 9.6408 9.6429 9.7360 9.7389 10.6404 10.6414 11.4891 11.5050 12.1644 12.1723 13.9402 13.9495 14.8175 14.8422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995-0.4965 ( 2712 PWs) bands (ev): -46.3955 -46.3955 -25.3470 -25.3470 -22.5891 -22.5878 -22.1876 -22.1861 -14.6515 -14.6514 -6.7106 -6.7089 -6.1886 -6.1877 -5.2822 -5.2666 -4.2780 -4.2593 -2.1544 -2.1111 -1.3998 -1.3488 5.4479 5.4480 6.8009 6.8039 7.1828 7.1855 7.2932 7.2997 8.3686 8.3692 9.0659 9.0673 9.3132 9.3133 10.1193 10.1217 10.7087 10.7094 12.3344 12.3504 12.7280 12.7393 13.9590 13.9674 15.1086 15.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.0000 ( 2716 PWs) bands (ev): -46.3909 -46.3909 -24.8143 -24.8143 -22.5942 -22.5941 -22.2026 -22.2025 -16.8221 -16.8221 -6.8025 -6.7990 -6.4594 -6.4549 -4.9003 -4.9002 -2.2256 -2.2175 -0.5175 -0.5064 0.5292 0.5312 5.9477 5.9521 6.1066 6.1072 7.0372 7.0393 7.0961 7.0971 7.5284 7.5290 9.0265 9.0291 9.3370 9.3388 9.9341 9.9358 10.2560 10.2590 10.3644 10.3661 11.2517 11.2526 11.4473 11.4516 13.5626 13.5641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.1655 ( 2718 PWs) bands (ev): -46.3922 -46.3921 -24.9628 -24.9596 -22.5930 -22.5901 -22.1969 -22.1968 -16.3340 -16.3309 -6.7798 -6.7764 -6.4277 -6.4235 -4.9611 -4.9585 -2.6119 -2.4974 -0.7995 -0.7494 -0.5019 -0.3263 5.8577 5.8621 6.6543 6.6582 6.8581 6.8685 7.4007 7.4123 7.6849 7.6995 9.0080 9.0143 9.1942 9.1977 10.0480 10.0517 10.3235 10.3257 10.5871 10.5923 11.3180 11.3232 12.6860 12.7166 13.6076 13.6117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0411 0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.3310 ( 2711 PWs) bands (ev): -46.3946 -46.3945 -25.2283 -25.2256 -22.5857 -22.5834 -22.1855 -22.1854 -15.2720 -15.2677 -6.7615 -6.7588 -6.3471 -6.3441 -5.1088 -5.1007 -3.6137 -3.5035 -1.8202 -1.7257 -1.1374 -1.1098 5.8705 5.8741 6.8043 6.8060 7.2464 7.2621 7.5767 7.6160 7.8911 7.9282 8.9863 8.9893 9.5113 9.5144 9.8946 9.8988 10.5862 10.5881 11.4328 11.4472 11.8299 11.8357 13.6275 13.6308 14.7875 14.8118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0437 0.0382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328-0.4965 ( 2708 PWs) bands (ev): -46.3958 -46.3958 -25.3485 -25.3485 -22.5804 -22.5804 -22.1798 -22.1797 -14.6674 -14.6674 -6.7893 -6.7873 -6.2963 -6.2940 -5.1961 -5.1945 -4.2596 -4.2576 -2.1387 -2.1339 -1.3140 -1.3080 5.8892 5.8926 6.8782 6.8818 7.3107 7.3120 7.3766 7.3831 8.1889 8.1997 9.2005 9.2028 9.4523 9.4527 10.0710 10.0793 10.5291 10.5299 12.2835 12.2918 12.5295 12.5369 13.6546 13.6550 15.1658 15.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7524 0.7413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1662-0.0000 ( 2714 PWs) bands (ev): -46.3916 -46.3916 -24.8155 -24.8155 -22.5785 -22.5785 -22.1869 -22.1869 -16.8526 -16.8526 -6.9815 -6.9815 -6.4827 -6.4827 -4.8337 -4.8337 -2.2760 -2.2760 -0.5508 -0.5508 0.4549 0.4549 6.8753 6.8753 6.9815 6.9815 7.0997 7.0997 7.3156 7.3156 7.9758 7.9758 8.9396 8.9396 9.6312 9.6312 9.7557 9.7557 10.0486 10.0486 10.4441 10.4441 10.6653 10.6653 11.2018 11.2018 12.8973 12.8973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1662 0.1655 ( 2717 PWs) bands (ev): -46.3928 -46.3927 -24.9644 -24.9613 -22.5776 -22.5747 -22.1813 -22.1813 -16.3645 -16.3615 -6.9623 -6.9614 -6.4680 -6.4679 -4.8901 -4.8895 -2.6443 -2.5260 -0.7966 -0.7423 -0.5386 -0.3550 6.6487 6.6494 6.9391 6.9402 7.3854 7.4134 7.7385 7.7446 8.0146 8.0192 8.9694 8.9698 9.4770 9.4848 10.0670 10.0673 10.1010 10.1022 10.5590 10.5597 10.6491 10.6516 12.3563 12.3822 12.9796 12.9894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2516 0.2432 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1662 0.3310 ( 2720 PWs) bands (ev): -46.3952 -46.3952 -25.2310 -25.2283 -22.5704 -22.5681 -22.1701 -22.1701 -15.3029 -15.2987 -6.9578 -6.9567 -6.4371 -6.4371 -5.0078 -5.0049 -3.6145 -3.4949 -1.7914 -1.6927 -1.0716 -1.0443 6.6550 6.6558 6.9236 6.9244 7.5346 7.5509 7.9007 7.9051 8.1069 8.1088 9.1682 9.1684 9.4336 9.4358 10.0680 10.0686 10.4550 10.4553 11.2026 11.2217 11.3916 11.3922 12.9977 13.0007 14.5844 14.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1662-0.4965 ( 2720 PWs) bands (ev): -46.3964 -46.3964 -25.3515 -25.3515 -22.5652 -22.5652 -22.1645 -22.1645 -14.6986 -14.6986 -7.0032 -7.0032 -6.4209 -6.4209 -5.0530 -5.0530 -4.2467 -4.2467 -2.0850 -2.0850 -1.2212 -1.2212 6.7258 6.7258 6.9500 6.9500 7.5428 7.5428 7.8297 7.8297 7.9735 7.9735 9.3411 9.3411 9.7150 9.7150 9.9472 9.9472 10.2071 10.2071 12.1168 12.1168 12.3340 12.3340 13.0487 13.0487 15.0845 15.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0010-0.0000 ( 2737 PWs) bands (ev): -46.3913 -46.3913 -24.8150 -24.8150 -22.5884 -22.5870 -22.1944 -22.1928 -16.8361 -16.8360 -6.8966 -6.8952 -6.5089 -6.5061 -4.8892 -4.8838 -2.1780 -2.1628 -0.4447 -0.4348 0.5098 0.5102 5.9508 5.9560 6.0608 6.0615 7.4431 7.4505 8.0591 8.0602 8.3043 8.3087 8.6075 8.6105 8.8481 8.8523 9.2357 9.2368 10.1065 10.1087 10.3965 10.3972 11.2576 11.2587 11.3792 11.3858 13.3733 13.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0010 0.1655 ( 2712 PWs) bands (ev): -46.3925 -46.3924 -24.9635 -24.9604 -22.5867 -22.5834 -22.1886 -22.1870 -16.3478 -16.3448 -6.8840 -6.8821 -6.4716 -6.4688 -4.9626 -4.9565 -2.5602 -2.4282 -0.6966 -0.6553 -0.4790 -0.3487 5.8529 5.8582 6.6485 6.6503 7.4130 7.4252 7.7951 7.8247 8.1277 8.1422 8.6933 8.6981 9.4215 9.4411 9.5474 9.5543 9.9474 9.9523 10.5422 10.5435 11.2569 11.2632 12.5097 12.5494 13.4020 13.4113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5373 0.5138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0010 0.3310 ( 2702 PWs) bands (ev): -46.3949 -46.3948 -25.2296 -25.2269 -22.5793 -22.5767 -22.1772 -22.1758 -15.2858 -15.2815 -6.8937 -6.8916 -6.3734 -6.3706 -5.1408 -5.1315 -3.5771 -3.4534 -1.7305 -1.5986 -1.0306 -0.9999 5.8657 5.8695 7.1883 7.1965 7.4644 7.4744 7.6533 7.6722 8.2287 8.2326 8.5010 8.5098 9.5354 9.5381 9.9288 9.9343 10.6612 10.6645 11.0732 11.0916 11.7405 11.7484 13.4524 13.4631 14.1733 14.1986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0010-0.4965 ( 2714 PWs) bands (ev): -46.3961 -46.3961 -25.3501 -25.3500 -22.5746 -22.5733 -22.1716 -22.1702 -14.6811 -14.6810 -6.9398 -6.9384 -6.3095 -6.3067 -5.2516 -5.2396 -4.2280 -4.2140 -2.0123 -1.9787 -1.2010 -1.1620 5.8825 5.8862 7.0489 7.0506 7.4638 7.4645 8.0837 8.0864 8.2470 8.2607 8.4467 8.4539 9.2530 9.2568 10.2133 10.2196 10.6031 10.6036 12.0934 12.1070 12.4374 12.4466 13.4634 13.4742 14.5796 14.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0130 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677-0.0000 ( 2718 PWs) bands (ev): -46.3909 -46.3909 -24.8143 -24.8143 -22.5957 -22.5927 -22.2042 -22.2009 -16.8220 -16.8219 -6.7973 -6.7952 -6.4623 -6.4617 -4.9104 -4.8986 -2.2416 -2.1952 -0.5267 -0.4860 0.5294 0.5336 5.9382 5.9443 6.1027 6.1033 6.9722 6.9836 7.0958 7.0979 7.6155 7.6248 9.0059 9.0080 9.3265 9.3334 9.9392 9.9413 10.2613 10.2617 10.3611 10.3612 11.2509 11.2521 11.4672 11.4720 13.5043 13.5180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677 0.1655 ( 2718 PWs) bands (ev): -46.3922 -46.3921 -24.9628 -24.9596 -22.5936 -22.5896 -22.1984 -22.1952 -16.3339 -16.3308 -6.7745 -6.7731 -6.4306 -6.4297 -4.9710 -4.9569 -2.6267 -2.4761 -0.8353 -0.7159 -0.4482 -0.3650 5.8447 5.8501 6.6283 6.6362 6.8529 6.8565 7.4146 7.4229 7.7318 7.7525 9.0015 9.0113 9.1868 9.1955 10.0402 10.0446 10.3317 10.3380 10.5752 10.5787 11.3126 11.3231 12.7126 12.7523 13.5409 13.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0932 0.0736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677 0.3310 ( 2713 PWs) bands (ev): -46.3946 -46.3945 -25.2283 -25.2256 -22.5864 -22.5828 -22.1870 -22.1840 -15.2719 -15.2675 -6.7569 -6.7558 -6.3506 -6.3486 -5.1198 -5.0984 -3.6304 -3.4839 -1.8510 -1.6815 -1.1562 -1.0892 5.8558 5.8597 6.7387 6.7420 7.3278 7.3474 7.5705 7.6282 7.9089 7.9330 8.9757 8.9790 9.5121 9.5173 9.9000 9.9013 10.5908 10.5920 11.4147 11.4419 11.8165 11.8337 13.5832 13.5983 14.7917 14.8209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0314 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677-0.4965 ( 2712 PWs) bands (ev): -46.3958 -46.3958 -25.3485 -25.3485 -22.5817 -22.5791 -22.1813 -22.1783 -14.6673 -14.6672 -6.7850 -6.7845 -6.3002 -6.2975 -5.2160 -5.1852 -4.2755 -4.2392 -2.1671 -2.0948 -1.3507 -1.2651 5.8731 5.8772 6.8014 6.8066 7.3765 7.3823 7.4196 7.4264 8.1815 8.2004 9.1965 9.1970 9.4431 9.4515 10.0790 10.0816 10.5382 10.5389 12.2705 12.3074 12.5032 12.5313 13.5851 13.6006 15.1717 15.1915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6096 0.5964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3344-0.0000 ( 2696 PWs) bands (ev): -46.3903 -46.3903 -24.8131 -24.8130 -22.6096 -22.6066 -22.2210 -22.2177 -16.7939 -16.7938 -6.5934 -6.5864 -6.3851 -6.3788 -4.9337 -4.9213 -2.3221 -2.2682 -0.6603 -0.6115 0.5744 0.5794 5.8082 5.8184 6.1007 6.1026 6.1515 6.1538 6.2624 6.2640 6.9220 6.9277 9.4708 9.5095 9.5460 9.5892 10.1176 10.1180 10.3656 10.3684 11.1900 11.2149 11.2654 11.2899 11.5272 11.5272 13.9346 13.9442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3344 0.1655 ( 2715 PWs) bands (ev): -46.3916 -46.3915 -24.9611 -24.9579 -22.6076 -22.6035 -22.2152 -22.2120 -16.3059 -16.3028 -6.5565 -6.5507 -6.3563 -6.3510 -4.9669 -4.9511 -2.7254 -2.5766 -0.9944 -0.8866 -0.4735 -0.3768 5.7361 5.7400 6.0165 6.0198 6.6491 6.6626 6.8142 6.8689 6.9803 7.0188 9.3836 9.3902 9.5104 9.5203 10.2138 10.2237 10.3049 10.3115 11.3236 11.3571 11.4721 11.5061 12.9053 12.9440 13.9669 13.9764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3344 0.3310 ( 2712 PWs) bands (ev): -46.3940 -46.3939 -25.2259 -25.2232 -22.6002 -22.5966 -22.2036 -22.2006 -15.2440 -15.2395 -6.4879 -6.4852 -6.2934 -6.2909 -5.0566 -5.0285 -3.7252 -3.5693 -2.0074 -1.8314 -1.4052 -1.3377 5.7346 5.7381 6.0106 6.0146 6.6559 6.6595 7.6612 7.7023 7.8925 7.9241 9.3425 9.3453 9.5961 9.5966 10.0848 10.0873 10.5283 10.5303 11.9451 12.0106 12.0159 12.0747 14.0207 14.0312 15.4363 15.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7637 0.7354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3344-0.4965 ( 2718 PWs) bands (ev): -46.3952 -46.3952 -25.3458 -25.3458 -22.5956 -22.5929 -22.1978 -22.1948 -14.6395 -14.6394 -6.4721 -6.4710 -6.2585 -6.2576 -5.1280 -5.0830 -4.3715 -4.3181 -2.3862 -2.3110 -1.6382 -1.5478 5.7474 5.7508 6.0125 6.0178 6.6037 6.6105 7.9034 7.9108 8.2030 8.2311 9.6580 9.6654 9.8344 9.8345 9.9910 9.9917 10.5189 10.5192 12.6036 12.6416 12.7146 12.7446 14.0125 14.0253 15.6733 15.7425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8650 0.8625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4990 0.0000 ( 2704 PWs) bands (ev): -46.3900 -46.3900 -24.8126 -24.8125 -22.6164 -22.6149 -22.2280 -22.2263 -16.7799 -16.7798 -6.4664 -6.4468 -6.3876 -6.3677 -4.9311 -4.9253 -2.3402 -2.3094 -0.7110 -0.6818 0.6012 0.6043 5.3752 5.3758 5.8847 5.8850 6.0464 6.0497 6.2593 6.2601 6.6888 6.6915 9.6516 9.6684 9.7880 9.8061 10.0342 10.0344 10.2692 10.2735 11.2365 11.2384 11.5425 11.5460 11.7424 11.7434 14.2037 14.2074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4990 0.1655 ( 2706 PWs) bands (ev): -46.3913 -46.3912 -24.9602 -24.9571 -22.6146 -22.6113 -22.2222 -22.2206 -16.2919 -16.2888 -6.4349 -6.4203 -6.3435 -6.3284 -4.9490 -4.9409 -2.7552 -2.6319 -1.0416 -0.9888 -0.5037 -0.3765 5.3726 5.3752 5.9809 5.9843 6.4136 6.4179 6.6549 6.6752 6.8753 6.8902 9.5661 9.5847 9.6834 9.7017 10.1721 10.1780 10.2515 10.2572 11.4492 11.4633 11.8648 11.8767 12.9553 12.9906 14.2372 14.2407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4990 0.3310 ( 2710 PWs) bands (ev): -46.3937 -46.3936 -25.2246 -25.2219 -22.6072 -22.6044 -22.2106 -22.2090 -15.2299 -15.2255 -6.3794 -6.3732 -6.2385 -6.2320 -5.0075 -4.9907 -3.7610 -3.6301 -2.0366 -1.9030 -1.5324 -1.4997 5.3872 5.3885 5.9765 5.9807 6.3524 6.3548 7.6657 7.7038 7.8679 7.9034 9.5513 9.5556 9.7018 9.7035 10.0720 10.0732 10.5413 10.5426 12.1084 12.1282 12.3236 12.3354 14.2853 14.2904 15.5814 15.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5527 0.5297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4990-0.4965 ( 2712 PWs) bands (ev): -46.3949 -46.3949 -25.3444 -25.3443 -22.6022 -22.6008 -22.2048 -22.2032 -14.6254 -14.6254 -6.3636 -6.3603 -6.1740 -6.1716 -5.0710 -5.0421 -4.4143 -4.3804 -2.4504 -2.4075 -1.7820 -1.7306 5.3965 5.3968 5.9734 5.9792 6.2760 6.2806 7.9916 7.9971 8.3770 8.3781 9.7679 9.7699 9.9337 9.9342 9.9662 9.9674 10.6445 10.6446 12.7524 12.7691 12.9088 12.9209 14.2960 14.3025 15.6224 15.6620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323 0.0000 ( 2696 PWs) bands (ev): -46.3903 -46.3903 -24.8130 -24.8130 -22.6081 -22.6081 -22.2193 -22.2193 -16.7940 -16.7940 -6.5984 -6.5984 -6.3729 -6.3729 -4.9234 -4.9234 -2.2987 -2.2987 -0.6413 -0.6413 0.5758 0.5758 5.8044 5.8044 6.1639 6.1639 6.1889 6.1889 6.2353 6.2353 6.8511 6.8511 9.5213 9.5213 9.5649 9.5649 10.1127 10.1127 10.3662 10.3662 11.2217 11.2217 11.2630 11.2630 11.5068 11.5068 13.9707 13.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3323 0.1655 ( 2715 PWs) bands (ev): -46.3916 -46.3915 -24.9611 -24.9579 -22.6070 -22.6041 -22.2136 -22.2136 -16.3060 -16.3029 -6.5621 -6.5620 -6.3448 -6.3446 -4.9561 -4.9535 -2.7084 -2.6008 -0.9597 -0.9259 -0.5073 -0.3501 5.7397 5.7420 6.0818 6.0826 6.5855 6.5951 6.8733 6.8750 6.9517 6.9558 9.3864 9.3984 9.5236 9.5253 10.2288 10.2288 10.2923 10.2951 11.3504 11.3640 11.4888 11.4902 12.8792 12.9097 14.0118 14.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3323 0.3310 ( 2708 PWs) bands (ev): -46.3940 -46.3939 -25.2259 -25.2232 -22.5996 -22.5972 -22.2021 -22.2020 -15.2441 -15.2397 -6.4954 -6.4949 -6.2832 -6.2831 -5.0424 -5.0334 -3.7037 -3.5946 -1.9716 -1.8838 -1.3871 -1.3539 5.7398 5.7408 6.0988 6.0991 6.5514 6.5532 7.6812 7.6959 7.9032 7.9067 9.3507 9.3529 9.5938 9.5944 10.0885 10.0887 10.5235 10.5245 11.9495 11.9654 12.0853 12.0874 14.0415 14.0441 15.4411 15.4651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8212 0.8096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323-0.4965 ( 2718 PWs) bands (ev): -46.3952 -46.3952 -25.3458 -25.3458 -22.5942 -22.5942 -22.1963 -22.1963 -14.6396 -14.6396 -6.4804 -6.4804 -6.2490 -6.2490 -5.0995 -5.0995 -4.3464 -4.3464 -2.3550 -2.3550 -1.5952 -1.5952 5.7523 5.7523 6.1143 6.1143 6.4922 6.4922 7.9044 7.9044 8.2219 8.2219 9.6756 9.6756 9.8372 9.8372 9.9774 9.9774 10.5149 10.5149 12.6034 12.6034 12.7691 12.7691 14.0589 14.0589 15.7562 15.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1656-0.0000 ( 2716 PWs) bands (ev): -46.3909 -46.3909 -24.8143 -24.8143 -22.5942 -22.5941 -22.2026 -22.2025 -16.8221 -16.8221 -6.8025 -6.7990 -6.4594 -6.4549 -4.9003 -4.9002 -2.2256 -2.2175 -0.5175 -0.5064 0.5292 0.5312 5.9477 5.9521 6.1066 6.1072 7.0372 7.0393 7.0961 7.0971 7.5284 7.5290 9.0265 9.0291 9.3370 9.3388 9.9341 9.9358 10.2560 10.2590 10.3644 10.3661 11.2517 11.2526 11.4473 11.4516 13.5626 13.5641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1656 0.1655 ( 2718 PWs) bands (ev): -46.3922 -46.3921 -24.9628 -24.9596 -22.5930 -22.5901 -22.1969 -22.1968 -16.3340 -16.3309 -6.7798 -6.7764 -6.4277 -6.4235 -4.9611 -4.9585 -2.6119 -2.4974 -0.7995 -0.7494 -0.5019 -0.3263 5.8577 5.8621 6.6543 6.6582 6.8581 6.8685 7.4007 7.4123 7.6849 7.6995 9.0080 9.0143 9.1942 9.1977 10.0480 10.0517 10.3235 10.3257 10.5871 10.5923 11.3180 11.3232 12.6860 12.7166 13.6076 13.6117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0411 0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1656 0.3310 ( 2711 PWs) bands (ev): -46.3946 -46.3945 -25.2283 -25.2256 -22.5857 -22.5834 -22.1855 -22.1854 -15.2720 -15.2677 -6.7615 -6.7588 -6.3472 -6.3441 -5.1088 -5.1007 -3.6137 -3.5035 -1.8202 -1.7257 -1.1374 -1.1098 5.8705 5.8741 6.8043 6.8060 7.2464 7.2621 7.5767 7.6160 7.8911 7.9282 8.9863 8.9893 9.5113 9.5144 9.8946 9.8988 10.5862 10.5881 11.4328 11.4472 11.8298 11.8357 13.6275 13.6308 14.7875 14.8118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0437 0.0382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1656-0.4965 ( 2708 PWs) bands (ev): -46.3958 -46.3958 -25.3485 -25.3485 -22.5804 -22.5804 -22.1798 -22.1797 -14.6674 -14.6674 -6.7893 -6.7873 -6.2963 -6.2940 -5.1961 -5.1945 -4.2596 -4.2576 -2.1387 -2.1339 -1.3140 -1.3080 5.8892 5.8926 6.8782 6.8818 7.3107 7.3120 7.3767 7.3831 8.1889 8.1997 9.2005 9.2028 9.4523 9.4527 10.0710 10.0793 10.5291 10.5299 12.2835 12.2918 12.5295 12.5369 13.6546 13.6550 15.1658 15.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7523 0.7412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0015 0.0000 ( 2738 PWs) bands (ev): -46.3910 -46.3910 -24.8144 -24.8144 -22.5963 -22.5963 -22.2004 -22.2004 -16.8201 -16.8201 -6.7836 -6.7836 -6.5526 -6.5526 -4.9029 -4.9029 -2.1111 -2.1111 -0.3684 -0.3684 0.5608 0.5608 5.4033 5.4033 5.7354 5.7354 7.2673 7.2673 8.1014 8.1014 8.2635 8.2635 8.6991 8.6991 8.8395 8.8395 8.8869 8.8869 9.9795 9.9795 10.3259 10.3259 11.4644 11.4644 11.7414 11.7414 13.7802 13.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0015 0.1655 ( 2724 PWs) bands (ev): -46.3922 -46.3921 -24.9627 -24.9595 -22.5951 -22.5922 -22.1949 -22.1946 -16.3318 -16.3288 -6.7881 -6.7868 -6.4871 -6.4853 -4.9847 -4.9827 -2.5135 -2.3846 -0.6470 -0.6128 -0.4516 -0.3189 5.4081 5.4109 6.3303 6.3347 7.3620 7.3646 7.6974 7.6979 8.0067 8.0432 8.5939 8.5974 9.3441 9.3566 9.5663 9.5717 9.8030 9.8064 10.4827 10.4833 11.7495 11.7561 12.6066 12.6439 13.7994 13.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0015 0.3310 ( 2718 PWs) bands (ev): -46.3946 -46.3945 -25.2283 -25.2256 -22.5877 -22.5854 -22.1835 -22.1833 -15.2693 -15.2650 -6.8215 -6.8200 -6.3180 -6.3154 -5.2022 -5.1957 -3.5634 -3.4480 -1.7102 -1.5841 -1.0017 -0.9941 5.4358 5.4371 7.1111 7.1237 7.4218 7.4392 7.5781 7.5821 7.9419 7.9430 8.3995 8.4037 9.3678 9.3697 10.0395 10.0401 10.6912 10.6919 11.0763 11.0913 12.1086 12.1144 13.8339 13.8365 14.1903 14.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0015-0.4965 ( 2708 PWs) bands (ev): -46.3958 -46.3958 -25.3485 -25.3485 -22.5823 -22.5823 -22.1777 -22.1777 -14.6643 -14.6643 -6.8694 -6.8694 -6.1956 -6.1956 -5.3636 -5.3636 -4.2242 -4.2242 -1.9790 -1.9790 -1.1719 -1.1719 5.4507 5.4507 6.8874 6.8874 7.5913 7.5913 7.8864 7.8864 8.1238 8.1238 8.4012 8.4012 9.0695 9.0695 10.2822 10.2822 10.7548 10.7548 12.1044 12.1044 12.6704 12.6704 13.8474 13.8474 14.5586 14.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1651 0.0000 ( 2718 PWs) bands (ev): -46.3906 -46.3906 -24.8137 -24.8137 -22.6032 -22.6017 -22.2106 -22.2089 -16.8067 -16.8067 -6.6779 -6.6685 -6.5040 -6.4941 -4.9122 -4.9070 -2.2017 -2.1715 -0.5018 -0.4714 0.5687 0.5726 5.4063 5.4066 5.7835 5.7835 6.9474 6.9547 7.1328 7.1349 7.4221 7.4275 9.0551 9.0649 9.2063 9.2187 10.0086 10.0088 10.1136 10.1143 10.2362 10.2389 11.5468 11.5485 11.7415 11.7417 13.8913 13.8962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1651 0.1655 ( 2726 PWs) bands (ev): -46.3919 -46.3918 -24.9619 -24.9588 -22.6015 -22.5982 -22.2049 -22.2032 -16.3185 -16.3155 -6.6709 -6.6645 -6.4428 -6.4356 -4.9750 -4.9682 -2.5970 -2.4670 -0.8002 -0.7333 -0.4724 -0.3403 5.4099 5.4127 6.3578 6.3634 6.8866 6.8939 7.1578 7.1644 7.7006 7.7186 8.9614 8.9719 9.1426 9.1510 9.9652 9.9686 10.3985 10.4037 10.4721 10.4804 11.7839 11.7914 12.8034 12.8375 13.9231 13.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1651 0.3310 ( 2710 PWs) bands (ev): -46.3943 -46.3942 -25.2270 -25.2243 -22.5940 -22.5913 -22.1933 -22.1918 -15.2563 -15.2519 -6.6789 -6.6760 -6.2914 -6.2877 -5.1471 -5.1347 -3.6216 -3.4995 -1.8281 -1.6963 -1.1954 -1.1585 5.4345 5.4357 6.7790 6.7846 7.0809 7.1021 7.4990 7.5570 7.7890 7.8316 8.8992 8.9044 9.6408 9.6429 9.7360 9.7389 10.6404 10.6414 11.4891 11.5050 12.1643 12.1723 13.9402 13.9495 14.8175 14.8422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1651-0.4965 ( 2712 PWs) bands (ev): -46.3955 -46.3955 -25.3470 -25.3470 -22.5891 -22.5878 -22.1876 -22.1861 -14.6515 -14.6514 -6.7105 -6.7089 -6.1886 -6.1878 -5.2822 -5.2666 -4.2780 -4.2593 -2.1544 -2.1111 -1.3998 -1.3488 5.4479 5.4480 6.8009 6.8039 7.1828 7.1855 7.2932 7.2997 8.3686 8.3692 9.0659 9.0673 9.3132 9.3133 10.1193 10.1217 10.7087 10.7094 12.3344 12.3504 12.7280 12.7393 13.9590 13.9674 15.1086 15.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3318 0.0000 ( 2704 PWs) bands (ev): -46.3900 -46.3900 -24.8126 -24.8125 -22.6164 -22.6149 -22.2280 -22.2263 -16.7799 -16.7798 -6.4664 -6.4468 -6.3876 -6.3677 -4.9311 -4.9253 -2.3402 -2.3094 -0.7110 -0.6818 0.6012 0.6043 5.3752 5.3758 5.8847 5.8850 6.0464 6.0497 6.2593 6.2601 6.6888 6.6915 9.6516 9.6684 9.7880 9.8061 10.0342 10.0344 10.2692 10.2735 11.2365 11.2384 11.5425 11.5460 11.7424 11.7434 14.2037 14.2074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3318 0.1655 ( 2706 PWs) bands (ev): -46.3913 -46.3912 -24.9602 -24.9571 -22.6146 -22.6113 -22.2222 -22.2206 -16.2919 -16.2888 -6.4349 -6.4203 -6.3435 -6.3284 -4.9490 -4.9409 -2.7552 -2.6319 -1.0416 -0.9888 -0.5037 -0.3765 5.3726 5.3752 5.9809 5.9843 6.4136 6.4179 6.6549 6.6752 6.8753 6.8902 9.5661 9.5847 9.6834 9.7017 10.1721 10.1780 10.2515 10.2572 11.4492 11.4633 11.8648 11.8767 12.9553 12.9906 14.2372 14.2407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3318 0.3310 ( 2710 PWs) bands (ev): -46.3937 -46.3936 -25.2246 -25.2219 -22.6072 -22.6044 -22.2106 -22.2090 -15.2299 -15.2255 -6.3794 -6.3732 -6.2385 -6.2320 -5.0075 -4.9907 -3.7610 -3.6301 -2.0366 -1.9030 -1.5324 -1.4997 5.3872 5.3885 5.9765 5.9807 6.3524 6.3548 7.6657 7.7038 7.8679 7.9034 9.5513 9.5556 9.7018 9.7035 10.0720 10.0732 10.5413 10.5426 12.1084 12.1282 12.3236 12.3354 14.2853 14.2904 15.5814 15.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5526 0.5296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3318-0.4965 ( 2712 PWs) bands (ev): -46.3949 -46.3949 -25.3444 -25.3443 -22.6022 -22.6008 -22.2048 -22.2032 -14.6254 -14.6254 -6.3636 -6.3603 -6.1740 -6.1716 -5.0710 -5.0421 -4.4143 -4.3804 -2.4504 -2.4075 -1.7820 -1.7306 5.3965 5.3968 5.9734 5.9792 6.2760 6.2806 7.9916 7.9971 8.3770 8.3781 9.7679 9.7699 9.9337 9.9342 9.9662 9.9674 10.6445 10.6446 12.7524 12.7691 12.9088 12.9209 14.2960 14.3025 15.6225 15.6624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5015 0.0000 ( 2700 PWs) bands (ev): -46.3897 -46.3897 -24.8118 -24.8118 -22.6228 -22.6228 -22.2354 -22.2354 -16.7664 -16.7664 -6.3628 -6.3628 -6.2971 -6.2971 -4.9409 -4.9409 -2.3868 -2.3868 -0.7855 -0.7855 0.6249 0.6249 5.2236 5.2236 5.6603 5.6603 5.9226 5.9226 5.9574 5.9574 6.5091 6.5091 9.9331 9.9331 10.0298 10.0298 10.1373 10.1373 10.1935 10.1935 11.4839 11.4839 11.7307 11.7307 11.7551 11.7551 14.3975 14.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5015 0.1655 ( 2712 PWs) bands (ev): -46.3910 -46.3909 -24.9594 -24.9562 -22.6216 -22.6186 -22.2295 -22.2295 -16.2785 -16.2754 -6.3234 -6.3226 -6.2645 -6.2644 -4.9302 -4.9300 -2.8277 -2.7146 -1.1262 -1.1247 -0.5178 -0.3917 5.2212 5.2238 5.6690 5.6700 6.3575 6.3585 6.5262 6.5272 6.6179 6.6188 9.9084 9.9200 10.0019 10.0082 10.1270 10.1342 10.1976 10.1977 11.8603 11.8865 11.9498 11.9540 12.9660 13.0048 14.4314 14.4325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5015 0.3310 ( 2708 PWs) bands (ev): -46.3934 -46.3933 -25.2233 -25.2206 -22.6140 -22.6116 -22.2179 -22.2179 -15.2166 -15.2121 -6.2329 -6.2323 -6.1933 -6.1932 -4.9093 -4.9087 -3.8452 -3.7163 -2.1265 -1.9972 -1.6826 -1.6791 5.2320 5.2332 5.6947 5.6951 6.0940 6.0942 7.6815 7.6935 7.9033 7.9034 9.8494 9.8509 9.8889 9.8902 10.2067 10.2067 10.4935 10.4951 12.3767 12.3984 12.4746 12.4778 14.4993 14.5012 15.8073 15.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9765 0.9736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5015-0.4965 ( 2728 PWs) bands (ev): -46.3946 -46.3946 -25.3432 -25.3432 -22.6085 -22.6085 -22.2120 -22.2120 -14.6122 -14.6122 -6.1799 -6.1799 -6.1537 -6.1537 -4.9009 -4.9009 -4.5099 -4.5099 -2.5733 -2.5733 -1.9416 -1.9416 5.2384 5.2384 5.7081 5.7081 5.9737 5.9737 8.1889 8.1889 8.4644 8.4644 9.9875 9.9875 10.0017 10.0017 10.2113 10.2113 10.6752 10.6752 12.9485 12.9485 13.0709 13.0709 14.5266 14.5266 15.6411 15.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5442 ev ! total energy = -279.09941131 Ry Harris-Foulkes estimate = -279.09941131 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.52359194 Ry hartree contribution = 65.32530581 Ry xc contribution = -61.86342339 Ry ewald contribution = -199.03737329 Ry smearing contrib. (-TS) = -0.00032851 Ry convergence has been achieved in 17 iterations Writing output data file BaTiO3.save init_run : 11.20s CPU 49.50s WALL ( 1 calls) electrons : 229.04s CPU 235.72s WALL ( 1 calls) Called by init_run: wfcinit : 3.73s CPU 7.65s WALL ( 1 calls) potinit : 0.32s CPU 2.74s WALL ( 1 calls) Called by electrons: c_bands : 195.46s CPU 198.29s WALL ( 17 calls) sum_band : 28.68s CPU 29.93s WALL ( 17 calls) v_of_rho : 0.34s CPU 1.30s WALL ( 18 calls) v_h : 0.02s CPU 0.06s WALL ( 18 calls) v_xc : 0.32s CPU 0.81s WALL ( 18 calls) newd : 4.17s CPU 4.63s WALL ( 18 calls) mix_rho : 0.47s CPU 1.83s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.65s WALL ( 2800 calls) cegterg : 188.55s CPU 190.99s WALL ( 1360 calls) Called by sum_band: sum_band:bec : 2.78s CPU 3.34s WALL ( 1360 calls) addusdens : 1.89s CPU 1.97s WALL ( 17 calls) Called by *egterg: h_psi : 96.12s CPU 99.95s WALL ( 5056 calls) s_psi : 10.42s CPU 10.55s WALL ( 5056 calls) g_psi : 0.14s CPU 0.25s WALL ( 3616 calls) cdiaghg : 49.83s CPU 52.17s WALL ( 4976 calls) cegterg:over : 14.34s CPU 13.35s WALL ( 3616 calls) cegterg:upda : 1.11s CPU 2.23s WALL ( 3616 calls) cegterg:last : 0.68s CPU 1.14s WALL ( 1360 calls) Called by h_psi: h_psi:vloc : 75.08s CPU 77.60s WALL ( 5056 calls) h_psi:vnl : 20.90s CPU 22.09s WALL ( 5056 calls) add_vuspsi : 6.09s CPU 7.81s WALL ( 5056 calls) General routines calbec : 20.45s CPU 19.26s WALL ( 6416 calls) fft : 0.81s CPU 2.31s WALL ( 542 calls) ffts : 0.06s CPU 0.22s WALL ( 140 calls) fftw : 84.63s CPU 85.93s WALL ( 764744 calls) interpolate : 0.24s CPU 0.41s WALL ( 140 calls) Parallel routines fft_scatter : 61.15s CPU 61.76s WALL ( 765426 calls) PWSCF : 4m28.97s CPU 6m57.99s WALL This run was terminated on: 21:21:56 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=