Program PWSCF v.5.1.1 starts on 9Oct2015 at 20:30: 7 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 119.3 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 = 3.0 total cpu time spent up to now is 136.5 secs total energy = -277.99404266 Ry Harris-Foulkes estimate = -280.12019087 Ry estimated scf accuracy < 4.63207603 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 156.4 secs total energy = -277.83222625 Ry Harris-Foulkes estimate = -280.72450833 Ry estimated scf accuracy < 15.79705640 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 172.0 secs total energy = -279.36185019 Ry Harris-Foulkes estimate = -279.42392816 Ry estimated scf accuracy < 0.24694398 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 5.7 total cpu time spent up to now is 222.2 secs total energy = -279.53861040 Ry Harris-Foulkes estimate = -279.58450037 Ry estimated scf accuracy < 0.51079374 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 242.1 secs total energy = -279.52137635 Ry Harris-Foulkes estimate = -279.54640291 Ry estimated scf accuracy < 0.23387075 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 1.0 total cpu time spent up to now is 252.0 secs total energy = -279.49516948 Ry Harris-Foulkes estimate = -279.52723301 Ry estimated scf accuracy < 0.08223582 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 4.1 total cpu time spent up to now is 267.3 secs total energy = -279.53395724 Ry Harris-Foulkes estimate = -279.55101799 Ry estimated scf accuracy < 0.60404616 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 277.3 secs total energy = -279.47861028 Ry Harris-Foulkes estimate = -279.53516338 Ry estimated scf accuracy < 0.45160838 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.3 total cpu time spent up to now is 288.8 secs total energy = -279.52417010 Ry Harris-Foulkes estimate = -279.52321039 Ry estimated scf accuracy < 0.04275301 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.4 total cpu time spent up to now is 299.3 secs total energy = -279.52179578 Ry Harris-Foulkes estimate = -279.52527041 Ry estimated scf accuracy < 0.06076160 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 309.2 secs total energy = -279.52273693 Ry Harris-Foulkes estimate = -279.52242265 Ry estimated scf accuracy < 0.03481743 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 319.1 secs total energy = -279.51349665 Ry Harris-Foulkes estimate = -279.52299334 Ry estimated scf accuracy < 0.04387820 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.70E-05, avg # of iterations = 1.9 total cpu time spent up to now is 330.1 secs total energy = -279.51959574 Ry Harris-Foulkes estimate = -279.52098174 Ry estimated scf accuracy < 0.03773343 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 340.1 secs total energy = -279.51775414 Ry Harris-Foulkes estimate = -279.51994891 Ry estimated scf accuracy < 0.01824405 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.56E-05, avg # of iterations = 1.0 total cpu time spent up to now is 352.9 secs total energy = -279.51893775 Ry Harris-Foulkes estimate = -279.51915812 Ry estimated scf accuracy < 0.00109003 Ry iteration # 16 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-06, avg # of iterations = 3.8 total cpu time spent up to now is 366.8 secs total energy = -279.51914650 Ry Harris-Foulkes estimate = -279.51911806 Ry estimated scf accuracy < 0.00006992 Ry iteration # 17 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 4.0 total cpu time spent up to now is 385.2 secs total energy = -279.51922991 Ry Harris-Foulkes estimate = -279.51929968 Ry estimated scf accuracy < 0.00249057 Ry iteration # 18 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 395.1 secs total energy = -279.51914768 Ry Harris-Foulkes estimate = -279.51923698 Ry estimated scf accuracy < 0.00167790 Ry iteration # 19 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 2.1 total cpu time spent up to now is 406.7 secs total energy = -279.51915587 Ry Harris-Foulkes estimate = -279.51916743 Ry estimated scf accuracy < 0.00062143 Ry iteration # 20 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 416.6 secs total energy = -279.51912056 Ry Harris-Foulkes estimate = -279.51915850 Ry estimated scf accuracy < 0.00043103 Ry iteration # 21 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 426.5 secs total energy = -279.51911537 Ry Harris-Foulkes estimate = -279.51912981 Ry estimated scf accuracy < 0.00009134 Ry iteration # 22 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 436.4 secs total energy = -279.51912258 Ry Harris-Foulkes estimate = -279.51912263 Ry estimated scf accuracy < 0.00000041 Ry iteration # 23 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 4.5 total cpu time spent up to now is 460.0 secs total energy = -279.51912355 Ry Harris-Foulkes estimate = -279.51912352 Ry estimated scf accuracy < 0.00000073 Ry iteration # 24 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 1.0 total cpu time spent up to now is 469.9 secs total energy = -279.51912349 Ry Harris-Foulkes estimate = -279.51912358 Ry estimated scf accuracy < 0.00000127 Ry iteration # 25 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 1.4 total cpu time spent up to now is 480.2 secs total energy = -279.51912343 Ry Harris-Foulkes estimate = -279.51912351 Ry estimated scf accuracy < 0.00000059 Ry iteration # 26 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 491.3 secs total energy = -279.51912343 Ry Harris-Foulkes estimate = -279.51912346 Ry estimated scf accuracy < 0.00000010 Ry iteration # 27 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 3.6 total cpu time spent up to now is 505.1 secs total energy = -279.51912344 Ry Harris-Foulkes estimate = -279.51912345 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-11, avg # of iterations = 3.3 total cpu time spent up to now is 518.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -44.8911 -44.8911 -21.6635 -21.6635 -21.0882 -21.0882 -20.8568 -20.8568 -14.5088 -14.5088 -7.7830 -7.7830 -6.3324 -6.3324 -4.0840 -4.0840 -2.1319 -2.1319 0.2744 0.2744 1.1460 1.1460 5.7582 5.7582 6.0979 6.0979 8.6671 8.6671 8.7604 8.7604 8.7717 8.7717 8.8406 8.8406 11.0737 11.0737 12.9472 12.9472 13.1330 13.1330 13.1983 13.1983 13.9498 13.9498 14.0503 14.0503 14.2715 14.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8523 0.8523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1655 ( 2713 PWs) bands (ev): -44.8909 -44.8909 -21.6637 -21.6636 -21.0878 -21.0878 -20.8593 -20.8591 -14.3673 -14.3672 -8.3729 -8.3708 -6.3248 -6.3248 -4.5546 -4.5432 -0.8895 -0.7502 0.5470 0.6864 1.3023 1.3036 5.4227 5.4276 5.7030 5.7033 8.3355 8.3357 8.5891 8.5897 8.7778 8.7784 8.8507 8.8513 11.6577 11.6599 12.7795 12.8531 12.9749 12.9793 13.2090 13.2342 13.2613 13.2974 13.9509 13.9512 14.0519 14.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.4299 0.3535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3310 ( 2724 PWs) bands (ev): -44.8907 -44.8907 -21.6644 -21.6643 -21.0873 -21.0873 -20.8645 -20.8643 -14.0280 -14.0279 -9.4509 -9.4496 -6.3095 -6.3095 -4.8261 -4.8213 0.1521 0.2494 1.6690 1.6700 2.6390 2.7795 4.7676 4.7843 4.8954 4.8961 7.8555 7.8564 8.2615 8.2620 8.8024 8.8026 8.8729 8.8731 9.8273 9.8696 12.8857 12.9136 13.0633 13.0662 13.2278 13.2511 13.2975 13.3205 13.9346 13.9348 14.0453 14.0455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9855 0.0011 0.0009 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): -44.8906 -44.8906 -21.6647 -21.6647 -21.0871 -21.0871 -20.8669 -20.8669 -13.8141 -13.8141 -9.9749 -9.9749 -6.3019 -6.3019 -4.8814 -4.8814 0.4272 0.4272 1.9373 1.9373 4.3647 4.3647 4.4396 4.4396 5.2498 5.2498 6.9909 6.9909 7.8796 7.8796 8.1123 8.1123 8.8150 8.8150 8.8845 8.8845 13.0795 13.0795 13.1798 13.1798 13.2586 13.2586 13.9211 13.9211 13.9911 13.9911 14.0929 14.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2715 PWs) bands (ev): -44.8907 -44.8907 -21.6706 -21.6704 -21.0978 -21.0975 -20.8579 -20.8578 -14.4737 -14.4735 -7.6777 -7.6767 -6.3620 -6.3587 -4.2728 -4.2688 -2.1059 -2.1041 0.3249 0.3288 1.2205 1.2206 5.8323 5.8569 6.2077 6.2257 8.2061 8.2203 8.4978 8.4979 8.5691 8.5697 8.6803 8.6974 11.3920 11.3964 13.0849 13.0920 13.1975 13.2059 13.3961 13.3991 13.5873 13.5940 14.0897 14.0946 14.2844 14.2861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1667 0.1655 ( 2718 PWs) bands (ev): -44.8906 -44.8906 -21.6708 -21.6706 -21.0975 -21.0972 -20.8604 -20.8602 -14.3353 -14.3351 -8.2557 -8.2532 -6.3575 -6.3544 -4.7242 -4.7143 -0.8750 -0.7436 0.5752 0.7091 1.3347 1.3397 5.4980 5.5197 5.8488 5.8631 8.1954 8.2083 8.3087 8.3119 8.5251 8.5307 8.6954 8.7125 11.8475 11.8541 12.8194 12.8770 13.0861 13.0925 13.2005 13.2303 13.3868 13.3985 13.6464 13.6592 14.1022 14.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3310 ( 2720 PWs) bands (ev): -44.8904 -44.8904 -21.6713 -21.6710 -21.0969 -21.0965 -20.8654 -20.8652 -14.0052 -14.0051 -9.3265 -9.3247 -6.3384 -6.3356 -4.9830 -4.9787 0.0982 0.1860 1.5984 1.6136 2.6561 2.7865 4.8073 4.8223 5.2503 5.2562 7.8734 7.8780 8.2306 8.2420 8.4084 8.4204 8.7241 8.7399 9.8638 9.9015 12.9152 12.9422 13.1143 13.1290 13.1559 13.1845 13.4064 13.4192 13.6276 13.6393 14.1070 14.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.8926 0.0000 0.0000 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): -44.8903 -44.8903 -21.6715 -21.6712 -21.0965 -21.0961 -20.8678 -20.8677 -13.7989 -13.7989 -9.8457 -9.8447 -6.3269 -6.3243 -5.0326 -5.0318 0.3069 0.3118 1.7975 1.8072 4.3772 4.3791 4.9015 4.9026 5.3029 5.3056 7.0323 7.0345 7.8891 7.8906 8.2549 8.2676 8.3405 8.3490 8.7397 8.7549 13.0513 13.0687 13.0925 13.1013 13.4006 13.4056 13.5440 13.5483 14.0642 14.0645 14.1137 14.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0008 0.0001 0.0001 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): -44.8901 -44.8901 -21.6856 -21.6854 -21.1164 -21.1162 -20.8597 -20.8597 -14.4022 -14.4020 -7.3933 -7.3913 -6.5731 -6.5690 -4.4759 -4.4726 -2.0581 -2.0565 0.3671 0.3719 1.2771 1.2793 5.8606 5.8623 6.4087 6.4180 7.9981 7.9988 8.1092 8.1095 8.3051 8.3056 8.4256 8.4333 11.6533 11.6541 12.0357 12.0408 13.3240 13.3272 13.4125 13.4137 14.1974 14.1986 14.4920 14.4939 14.5187 14.5270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1655 ( 2712 PWs) bands (ev): -44.8899 -44.8899 -21.6856 -21.6853 -21.1158 -21.1155 -20.8620 -20.8618 -14.2704 -14.2702 -7.9438 -7.9396 -6.6234 -6.6196 -4.8682 -4.8597 -0.8555 -0.7327 0.5851 0.7107 1.3208 1.3274 5.5081 5.5135 6.2313 6.2363 7.8326 7.8348 8.0895 8.0943 8.4192 8.4237 8.5214 8.5335 11.6236 11.6274 12.3066 12.3260 12.8971 12.9376 13.1790 13.1957 13.4149 13.4185 14.3936 14.3970 14.5297 14.5362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3310 ( 2702 PWs) bands (ev): -44.8897 -44.8897 -21.6856 -21.6853 -21.1148 -21.1144 -20.8666 -20.8665 -13.9593 -13.9591 -9.0228 -9.0203 -6.6092 -6.6062 -5.0767 -5.0730 -0.0522 0.0167 1.4590 1.5004 2.6886 2.8161 4.7805 4.7940 5.9849 5.9875 7.7040 7.7094 7.8388 7.8407 8.4853 8.4900 8.7820 8.7957 9.9315 9.9597 11.5450 11.5483 12.8877 12.9012 13.2295 13.2385 13.4201 13.4211 14.3148 14.3201 14.5425 14.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9941 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): -44.8896 -44.8896 -21.6857 -21.6854 -21.1144 -21.1140 -20.8690 -20.8689 -13.7681 -13.7681 -9.5398 -9.5386 -6.5881 -6.5855 -5.1134 -5.1128 0.0317 0.0356 1.6407 1.6484 4.3445 4.3455 5.2068 5.2085 5.9206 5.9229 7.0424 7.0434 7.8017 7.8020 7.8696 7.8710 8.5124 8.5174 8.8803 8.8885 11.5034 11.5039 12.7596 12.7708 13.4182 13.4191 14.0420 14.0424 14.2573 14.2594 14.5459 14.5510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2738 PWs) bands (ev): -44.8897 -44.8897 -21.6934 -21.6934 -21.1252 -21.1252 -20.8603 -20.8603 -14.3657 -14.3657 -7.0399 -7.0399 -6.9302 -6.9302 -4.4969 -4.4969 -2.0352 -2.0352 0.3713 0.3713 1.2717 1.2717 5.8453 5.8453 6.1499 6.1499 7.9286 7.9286 8.1882 8.1882 8.3095 8.3095 9.3089 9.3089 9.9371 9.9371 12.3858 12.3858 13.3922 13.3922 13.4397 13.4397 14.2509 14.2509 14.8616 14.8616 14.8934 14.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1655 ( 2724 PWs) bands (ev): -44.8896 -44.8896 -21.6933 -21.6932 -21.1246 -21.1245 -20.8626 -20.8624 -14.2374 -14.2372 -7.6755 -7.6681 -6.9306 -6.9251 -4.8504 -4.8424 -0.8502 -0.7300 0.5726 0.6929 1.2923 1.3030 5.4956 5.4993 6.0537 6.0538 7.9835 7.9884 8.1626 8.1694 8.3382 8.3400 9.3227 9.3231 9.9315 9.9348 12.5493 12.5864 12.9361 12.9783 13.1662 13.1682 13.4347 13.4369 14.7996 14.8102 14.8614 14.8752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9288 0.3690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3310 ( 2718 PWs) bands (ev): -44.8894 -44.8894 -21.6932 -21.6931 -21.1234 -21.1234 -20.8671 -20.8669 -13.9361 -13.9359 -8.8220 -8.8192 -6.8608 -6.8590 -5.0296 -5.0261 -0.1453 -0.0854 1.4039 1.4556 2.7069 2.8365 4.7653 4.7794 5.9379 5.9389 7.6135 7.6185 8.3838 8.3850 8.6630 8.6798 9.3455 9.3473 9.6973 9.7688 9.9721 10.0443 12.7864 12.7878 13.3383 13.3396 13.4269 13.4275 14.7196 14.7238 14.8466 14.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.4965 ( 2708 PWs) bands (ev): -44.8893 -44.8893 -21.6931 -21.6931 -21.1228 -21.1228 -20.8692 -20.8692 -13.7526 -13.7526 -9.3486 -9.3486 -6.8240 -6.8240 -5.0603 -5.0603 -0.1149 -0.1149 1.6030 1.6030 4.3279 4.3279 5.2339 5.2339 5.9126 5.9126 7.0214 7.0214 7.7814 7.7814 8.4155 8.4155 9.1091 9.1091 9.3165 9.3165 9.5134 9.5134 12.6200 12.6200 13.4261 13.4261 14.0201 14.0201 14.6792 14.6792 14.8440 14.8440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0005-0.0000 ( 2715 PWs) bands (ev): -44.8907 -44.8907 -21.6706 -21.6704 -21.0978 -21.0975 -20.8579 -20.8578 -14.4737 -14.4735 -7.6777 -7.6767 -6.3620 -6.3587 -4.2728 -4.2688 -2.1059 -2.1041 0.3249 0.3288 1.2205 1.2206 5.8323 5.8569 6.2077 6.2257 8.2061 8.2203 8.4978 8.4979 8.5691 8.5698 8.6803 8.6974 11.3920 11.3964 13.0849 13.0920 13.1975 13.2058 13.3961 13.3991 13.5873 13.5941 14.0897 14.0946 14.2844 14.2861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.0005 0.1655 ( 2718 PWs) bands (ev): -44.8906 -44.8906 -21.6708 -21.6706 -21.0975 -21.0972 -20.8604 -20.8602 -14.3353 -14.3351 -8.2557 -8.2532 -6.3575 -6.3544 -4.7242 -4.7143 -0.8750 -0.7436 0.5752 0.7091 1.3347 1.3397 5.4980 5.5197 5.8488 5.8630 8.1954 8.2083 8.3087 8.3119 8.5251 8.5307 8.6954 8.7125 11.8475 11.8541 12.8194 12.8770 13.0861 13.0925 13.2005 13.2302 13.3868 13.3985 13.6464 13.6592 14.1022 14.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0005 0.3310 ( 2720 PWs) bands (ev): -44.8904 -44.8904 -21.6713 -21.6710 -21.0969 -21.0965 -20.8654 -20.8652 -14.0052 -14.0051 -9.3265 -9.3247 -6.3384 -6.3356 -4.9830 -4.9787 0.0982 0.1860 1.5984 1.6136 2.6561 2.7865 4.8074 4.8223 5.2502 5.2562 7.8734 7.8781 8.2306 8.2420 8.4084 8.4204 8.7241 8.7399 9.8638 9.9015 12.9152 12.9422 13.1143 13.1290 13.1559 13.1845 13.4064 13.4192 13.6276 13.6393 14.1070 14.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.8926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0005-0.4965 ( 2726 PWs) bands (ev): -44.8903 -44.8903 -21.6715 -21.6712 -21.0965 -21.0961 -20.8678 -20.8677 -13.7989 -13.7989 -9.8457 -9.8447 -6.3269 -6.3243 -5.0326 -5.0318 0.3069 0.3118 1.7975 1.8072 4.3772 4.3791 4.9015 4.9026 5.3029 5.3055 7.0323 7.0345 7.8891 7.8906 8.2548 8.2676 8.3404 8.3490 8.7397 8.7549 13.0512 13.0687 13.0925 13.1013 13.4006 13.4056 13.5440 13.5483 14.0642 14.0645 14.1137 14.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0008 0.0001 0.0001 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): -44.8904 -44.8904 -21.6774 -21.6769 -21.1073 -21.1067 -20.8592 -20.8591 -14.4418 -14.4414 -7.5697 -7.5678 -6.3553 -6.3493 -4.5011 -4.4947 -2.0775 -2.0753 0.3909 0.3935 1.2966 1.3098 5.9907 6.0606 6.2560 6.3085 7.8641 7.8865 8.3034 8.3311 8.3467 8.3472 8.3643 8.3655 11.6007 11.6104 12.9431 12.9500 13.3122 13.3228 13.4682 13.4856 13.7356 13.7511 13.8607 13.8763 14.2910 14.2956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8863 0.8247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672 0.1655 ( 2715 PWs) bands (ev): -44.8903 -44.8903 -21.6776 -21.6770 -21.1070 -21.1063 -20.8616 -20.8614 -14.3059 -14.3056 -8.1387 -8.1355 -6.3403 -6.3345 -4.9461 -4.9372 -0.8584 -0.7333 0.6087 0.7385 1.3796 1.3834 5.6880 5.7618 5.8833 5.9415 7.8800 7.9033 8.2613 8.2853 8.3030 8.3302 8.4200 8.4526 11.9560 11.9618 12.8427 12.8590 12.9554 12.9645 13.2826 13.2934 13.4276 13.4451 13.7410 13.7554 13.9290 13.9425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.7602 0.6189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672 0.3310 ( 2716 PWs) bands (ev): -44.8900 -44.8900 -21.6780 -21.6773 -21.1063 -21.1053 -20.8664 -20.8662 -13.9834 -13.9833 -9.2053 -9.2029 -6.3096 -6.3044 -5.1970 -5.1930 0.0529 0.1342 1.5371 1.5380 2.6765 2.7921 5.1717 5.2265 5.2838 5.3303 7.9171 7.9420 8.0700 8.0827 8.2873 8.3077 8.3774 8.4154 9.8979 9.9304 12.8251 12.8302 12.9699 12.9827 13.2338 13.2427 13.4664 13.4747 13.6586 13.6719 13.9678 13.9817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5210 0.2982 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): -44.8899 -44.8899 -21.6782 -21.6774 -21.1059 -21.1049 -20.8688 -20.8686 -13.7834 -13.7834 -9.7213 -9.7195 -6.2940 -6.2892 -5.2403 -5.2386 0.2131 0.2215 1.6304 1.6463 4.7906 4.8002 5.0199 5.0290 5.3396 5.3448 7.1079 7.1128 7.9490 7.9730 8.1154 8.1383 8.2867 8.3196 8.3308 8.3581 12.8964 12.9012 13.1498 13.1714 13.2394 13.2462 13.6014 13.6062 13.9750 13.9883 14.1046 14.1050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9941 0.0000 0.0000 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): -44.8897 -44.8897 -21.6915 -21.6909 -21.1255 -21.1247 -20.8610 -20.8609 -14.3770 -14.3767 -7.2816 -7.2794 -6.4909 -6.4852 -4.7834 -4.7789 -2.0252 -2.0242 0.4470 0.4572 1.3713 1.3932 6.1265 6.1504 6.4477 6.4527 7.6259 7.6305 7.9627 7.9635 8.0424 8.0613 8.1051 8.1068 11.5567 11.5576 11.9249 11.9351 13.0212 13.0215 13.6747 13.6803 14.2203 14.2224 14.4799 14.4813 14.5143 14.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0245 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3338 0.1655 ( 2718 PWs) bands (ev): -44.8896 -44.8896 -21.6915 -21.6909 -21.1250 -21.1242 -20.8634 -20.8632 -14.2465 -14.2462 -7.8303 -7.8257 -6.5135 -6.5080 -5.1803 -5.1738 -0.8333 -0.7178 0.6279 0.7484 1.3805 1.3936 5.8033 5.8229 6.2873 6.2885 7.5436 7.5494 7.9311 7.9394 8.0989 8.1113 8.3816 8.4025 11.5295 11.5328 12.1459 12.1543 12.8988 12.9026 13.0140 13.0275 13.5604 13.5661 14.3946 14.3981 14.5282 14.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9935 0.0409 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3338 0.3310 ( 2713 PWs) bands (ev): -44.8894 -44.8894 -21.6917 -21.6909 -21.1241 -21.1231 -20.8679 -20.8677 -13.9396 -13.9394 -8.9122 -8.9094 -6.4868 -6.4824 -5.3762 -5.3733 -0.0790 -0.0132 1.3857 1.4104 2.7146 2.8194 5.2523 5.2614 6.0697 6.0712 7.5523 7.5590 7.9462 7.9568 7.9902 8.0013 8.6511 8.6725 9.9586 9.9833 11.4475 11.4510 12.7511 12.7575 12.9666 12.9694 13.5376 13.5420 14.3070 14.3103 14.5456 14.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5815 0.5301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3338-0.4965 ( 2712 PWs) bands (ev): -44.8893 -44.8893 -21.6917 -21.6909 -21.1237 -21.1226 -20.8702 -20.8700 -13.7520 -13.7519 -9.4297 -9.4280 -6.4635 -6.4595 -5.4028 -5.4019 -0.0194 -0.0135 1.4263 1.4378 4.8856 4.8879 5.2792 5.2813 6.0133 6.0151 7.1865 7.1913 7.5842 7.5912 7.9982 8.0081 8.0395 8.0456 8.7486 8.7613 11.4037 11.4042 12.8984 12.9097 12.9615 12.9621 14.1017 14.1017 14.2239 14.2258 14.5525 14.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9891 0.6678 0.6593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995 0.0000 ( 2718 PWs) bands (ev): -44.8894 -44.8894 -21.6987 -21.6983 -21.1341 -21.1335 -20.8617 -20.8616 -14.3442 -14.3441 -6.9403 -6.9401 -6.8080 -6.8074 -4.8316 -4.8309 -2.0005 -2.0001 0.4524 0.4662 1.3768 1.3993 6.0819 6.1146 6.1856 6.2049 7.6795 7.6816 7.7870 7.7871 7.9839 7.9839 9.1994 9.2030 9.8613 9.8625 12.0368 12.0436 12.9588 12.9596 13.7423 13.7432 14.2518 14.2534 14.8734 14.8740 14.9216 14.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7109 0.6986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995 0.1655 ( 2726 PWs) bands (ev): -44.8893 -44.8893 -21.6987 -21.6983 -21.1336 -21.1330 -20.8640 -20.8639 -14.2165 -14.2163 -7.5710 -7.5638 -6.7930 -6.7878 -5.1795 -5.1746 -0.8245 -0.7137 0.6191 0.7331 1.3599 1.3794 5.8120 5.8271 6.0680 6.0740 7.6923 7.6945 7.9791 7.9850 8.0432 8.0480 9.2103 9.2143 9.8446 9.8482 12.2087 12.2212 12.8876 12.8985 12.9688 12.9885 13.6086 13.6143 14.8129 14.8188 14.9076 14.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9952 0.5413 0.2167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995 0.3310 ( 2710 PWs) bands (ev): -44.8890 -44.8890 -21.6986 -21.6981 -21.1325 -21.1319 -20.8684 -20.8683 -13.9175 -13.9173 -8.7210 -8.7181 -6.7224 -6.7205 -5.3353 -5.3332 -0.1635 -0.1062 1.3249 1.3591 2.7358 2.8391 5.2602 5.2665 5.9924 5.9934 7.7433 7.7451 7.8744 7.8792 8.5228 8.5358 9.2278 9.2325 9.6124 9.6635 9.9943 10.0501 12.6475 12.6489 12.9071 12.9078 13.5858 13.5881 14.7317 14.7350 14.8996 14.9054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995-0.4965 ( 2712 PWs) bands (ev): -44.8889 -44.8889 -21.6986 -21.6982 -21.1320 -21.1314 -20.8706 -20.8705 -13.7361 -13.7360 -9.2498 -9.2493 -6.6854 -6.6848 -5.3538 -5.3535 -0.1514 -0.1498 1.3710 1.3746 4.8994 4.8996 5.2983 5.2992 5.9786 5.9788 7.2053 7.2095 7.7709 7.7729 7.9855 7.9891 8.9698 8.9719 9.1872 9.1902 9.4070 9.4073 12.7423 12.7423 12.8979 12.8988 14.0940 14.0942 14.6892 14.6908 14.9011 14.9053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.0000 ( 2716 PWs) bands (ev): -44.8897 -44.8897 -21.6911 -21.6910 -21.1252 -21.1250 -20.8610 -20.8610 -14.3774 -14.3773 -7.2838 -7.2826 -6.4862 -6.4841 -4.7794 -4.7781 -2.0250 -2.0241 0.4464 0.4563 1.3748 1.3880 6.1358 6.1511 6.4505 6.4653 7.6270 7.6308 7.9597 7.9602 8.0285 8.0293 8.1045 8.1047 11.5532 11.5547 11.9167 11.9175 13.0170 13.0174 13.6803 13.6821 14.2244 14.2252 14.4994 14.5029 14.5723 14.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0330 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.1655 ( 2718 PWs) bands (ev): -44.8896 -44.8896 -21.6911 -21.6910 -21.1247 -21.1245 -20.8634 -20.8633 -14.2469 -14.2467 -7.8329 -7.8288 -6.5087 -6.5065 -5.1775 -5.1726 -0.8315 -0.7194 0.6295 0.7462 1.3801 1.3925 5.8125 5.8201 6.2912 6.2980 7.5380 7.5415 7.9277 7.9295 8.1049 8.1072 8.3802 8.3834 11.5236 11.5275 12.1338 12.1493 12.8864 12.9135 13.0040 13.0123 13.5763 13.5837 14.3992 14.4009 14.5853 14.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9856 0.0814 0.0459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.3310 ( 2711 PWs) bands (ev): -44.8894 -44.8894 -21.6912 -21.6911 -21.1237 -21.1235 -20.8679 -20.8678 -13.9397 -13.9395 -8.9146 -8.9123 -6.4823 -6.4808 -5.3744 -5.3722 -0.0784 -0.0140 1.3854 1.4103 2.7155 2.8186 5.2560 5.2617 6.0731 6.0757 7.5449 7.5494 7.9482 7.9550 7.9912 7.9918 8.6546 8.6631 9.9564 9.9820 11.4416 11.4457 12.7425 12.7479 12.9648 12.9677 13.5332 13.5397 14.3083 14.3126 14.5987 14.5995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6127 0.5621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328-0.4965 ( 2708 PWs) bands (ev): -44.8893 -44.8893 -21.6912 -21.6911 -21.1232 -21.1230 -20.8701 -20.8701 -13.7519 -13.7519 -9.4318 -9.4313 -6.4591 -6.4578 -5.4014 -5.4007 -0.0170 -0.0159 1.4311 1.4328 4.8894 4.8896 5.2796 5.2801 6.0151 6.0174 7.1893 7.1918 7.5759 7.5806 7.9947 7.9961 8.0433 8.0450 8.7536 8.7582 11.3957 11.3968 12.8849 12.8927 12.9587 12.9599 14.1017 14.1019 14.2270 14.2273 14.6084 14.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9969 0.7129 0.6943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1662-0.0000 ( 2714 PWs) bands (ev): -44.8904 -44.8904 -21.6770 -21.6770 -21.1070 -21.1070 -20.8592 -20.8592 -14.4421 -14.4421 -7.5703 -7.5703 -6.3505 -6.3505 -4.4954 -4.4954 -2.0763 -2.0763 0.3913 0.3913 1.3024 1.3024 6.0267 6.0267 6.2890 6.2890 7.9383 7.9383 8.2294 8.2294 8.3427 8.3427 8.3637 8.3637 11.5928 11.5928 12.9166 12.9166 13.3328 13.3328 13.5025 13.5025 13.7260 13.7260 13.9570 13.9570 14.2972 14.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9821 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1662 0.1655 ( 2717 PWs) bands (ev): -44.8903 -44.8903 -21.6772 -21.6771 -21.1066 -21.1066 -20.8616 -20.8615 -14.3063 -14.3061 -8.1403 -8.1377 -6.3354 -6.3354 -4.9428 -4.9361 -0.8564 -0.7352 0.6107 0.7354 1.3800 1.3817 5.7227 5.7274 5.9166 5.9173 7.9551 7.9553 8.2104 8.2114 8.3041 8.3062 8.4206 8.4223 11.9367 11.9517 12.8074 12.8596 12.9406 12.9418 13.2959 13.2962 13.4792 13.5016 13.7247 13.7247 14.0102 14.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9036 0.8959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1662 0.3310 ( 2720 PWs) bands (ev): -44.8900 -44.8900 -21.6776 -21.6775 -21.1058 -21.1058 -20.8665 -20.8663 -13.9836 -13.9834 -9.2070 -9.2053 -6.3048 -6.3048 -5.1946 -5.1919 0.0536 0.1332 1.5372 1.5376 2.6773 2.7911 5.2074 5.2164 5.2945 5.2958 7.9904 7.9910 8.0905 8.0918 8.2238 8.2251 8.3736 8.3765 9.8957 9.9307 12.7533 12.7670 12.9937 13.0038 13.2716 13.2719 13.4432 13.4586 13.6736 13.6747 14.0447 14.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1588 0.0828 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): -44.8899 -44.8899 -21.6777 -21.6777 -21.1054 -21.1054 -20.8688 -20.8688 -13.7833 -13.7833 -9.7226 -9.7226 -6.2894 -6.2894 -5.2378 -5.2378 0.2173 0.2173 1.6382 1.6382 4.8067 4.8067 5.0173 5.0173 5.3372 5.3372 7.1121 7.1121 8.0325 8.0325 8.1326 8.1326 8.2526 8.2526 8.3004 8.3004 12.8494 12.8494 13.1257 13.1257 13.2789 13.2789 13.6254 13.6254 14.0353 14.0353 14.1238 14.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 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): -44.8901 -44.8901 -21.6856 -21.6854 -21.1164 -21.1162 -20.8597 -20.8597 -14.4022 -14.4020 -7.3933 -7.3913 -6.5731 -6.5690 -4.4759 -4.4726 -2.0581 -2.0565 0.3671 0.3719 1.2771 1.2793 5.8606 5.8623 6.4087 6.4180 7.9980 7.9988 8.1092 8.1095 8.3051 8.3056 8.4256 8.4333 11.6533 11.6541 12.0357 12.0408 13.3240 13.3272 13.4125 13.4137 14.1974 14.1986 14.4920 14.4939 14.5187 14.5270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.0010 0.1655 ( 2712 PWs) bands (ev): -44.8899 -44.8899 -21.6856 -21.6853 -21.1158 -21.1155 -20.8620 -20.8618 -14.2704 -14.2702 -7.9438 -7.9396 -6.6234 -6.6196 -4.8682 -4.8597 -0.8555 -0.7327 0.5851 0.7107 1.3208 1.3274 5.5081 5.5135 6.2313 6.2362 7.8326 7.8348 8.0895 8.0943 8.4192 8.4237 8.5214 8.5335 11.6236 11.6274 12.3066 12.3260 12.8971 12.9376 13.1790 13.1956 13.4149 13.4186 14.3936 14.3970 14.5297 14.5362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0010 0.3310 ( 2702 PWs) bands (ev): -44.8897 -44.8897 -21.6856 -21.6853 -21.1148 -21.1144 -20.8666 -20.8665 -13.9593 -13.9591 -9.0228 -9.0203 -6.6092 -6.6062 -5.0767 -5.0730 -0.0522 0.0167 1.4590 1.5004 2.6886 2.8161 4.7805 4.7940 5.9849 5.9875 7.7040 7.7094 7.8387 7.8407 8.4853 8.4900 8.7820 8.7957 9.9315 9.9597 11.5450 11.5483 12.8877 12.9012 13.2295 13.2385 13.4201 13.4211 14.3148 14.3202 14.5425 14.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9941 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): -44.8896 -44.8896 -21.6857 -21.6854 -21.1144 -21.1140 -20.8690 -20.8689 -13.7681 -13.7681 -9.5398 -9.5386 -6.5881 -6.5855 -5.1134 -5.1128 0.0317 0.0356 1.6407 1.6484 4.3445 4.3455 5.2068 5.2085 5.9206 5.9229 7.0425 7.0434 7.8017 7.8020 7.8696 7.8710 8.5124 8.5174 8.8803 8.8885 11.5034 11.5039 12.7596 12.7707 13.4182 13.4191 14.0419 14.0424 14.2573 14.2594 14.5459 14.5510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1677-0.0000 ( 2718 PWs) bands (ev): -44.8897 -44.8897 -21.6915 -21.6909 -21.1255 -21.1247 -20.8610 -20.8609 -14.3770 -14.3767 -7.2816 -7.2794 -6.4909 -6.4852 -4.7834 -4.7789 -2.0252 -2.0242 0.4470 0.4572 1.3713 1.3932 6.1265 6.1504 6.4477 6.4527 7.6259 7.6305 7.9627 7.9635 8.0424 8.0613 8.1051 8.1068 11.5567 11.5576 11.9249 11.9351 13.0212 13.0215 13.6747 13.6803 14.2203 14.2224 14.4799 14.4813 14.5143 14.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0245 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677 0.1655 ( 2718 PWs) bands (ev): -44.8896 -44.8896 -21.6915 -21.6909 -21.1250 -21.1242 -20.8634 -20.8632 -14.2465 -14.2462 -7.8303 -7.8257 -6.5135 -6.5080 -5.1803 -5.1738 -0.8333 -0.7178 0.6279 0.7484 1.3805 1.3936 5.8033 5.8230 6.2873 6.2885 7.5436 7.5494 7.9311 7.9394 8.0989 8.1113 8.3816 8.4025 11.5295 11.5327 12.1459 12.1543 12.8988 12.9026 13.0140 13.0275 13.5604 13.5661 14.3947 14.3981 14.5282 14.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9935 0.0409 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677 0.3310 ( 2713 PWs) bands (ev): -44.8894 -44.8894 -21.6917 -21.6909 -21.1241 -21.1231 -20.8679 -20.8677 -13.9396 -13.9394 -8.9122 -8.9094 -6.4868 -6.4824 -5.3762 -5.3733 -0.0790 -0.0132 1.3857 1.4104 2.7146 2.8194 5.2524 5.2614 6.0697 6.0712 7.5523 7.5590 7.9462 7.9568 7.9902 8.0014 8.6511 8.6725 9.9586 9.9833 11.4475 11.4510 12.7511 12.7575 12.9666 12.9694 13.5376 13.5420 14.3070 14.3103 14.5456 14.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5813 0.5299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677-0.4965 ( 2712 PWs) bands (ev): -44.8893 -44.8893 -21.6917 -21.6909 -21.1237 -21.1226 -20.8702 -20.8700 -13.7520 -13.7519 -9.4297 -9.4280 -6.4635 -6.4595 -5.4028 -5.4019 -0.0194 -0.0135 1.4263 1.4378 4.8856 4.8879 5.2792 5.2813 6.0133 6.0151 7.1865 7.1913 7.5842 7.5912 7.9982 8.0081 8.0395 8.0456 8.7486 8.7613 11.4037 11.4042 12.8984 12.9097 12.9616 12.9621 14.1017 14.1017 14.2239 14.2258 14.5525 14.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9891 0.6677 0.6592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3344-0.0000 ( 2696 PWs) bands (ev): -44.8891 -44.8891 -21.7035 -21.7028 -21.1428 -21.1419 -20.8631 -20.8629 -14.3260 -14.3257 -6.9930 -6.9914 -6.3820 -6.3768 -5.3122 -5.3083 -1.9650 -1.9649 0.5331 0.5500 1.4891 1.5197 6.3065 6.3311 6.7398 6.7418 7.1703 7.1998 7.6942 7.6944 7.7306 7.7363 7.8349 7.8633 11.1962 11.1982 11.6114 11.6344 11.6992 11.7144 14.2320 14.2330 14.3758 14.3892 14.5680 14.5838 14.9827 14.9899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -44.8890 -44.8890 -21.7037 -21.7029 -21.1424 -21.1414 -20.8654 -20.8652 -14.1983 -14.1980 -7.5294 -7.5238 -6.3545 -6.3481 -5.7418 -5.7376 -0.7990 -0.6941 0.6705 0.7835 1.4058 1.4247 6.2521 6.2729 6.6210 6.6249 6.9834 6.9909 7.5010 7.5066 8.0250 8.0706 8.2030 8.2574 11.1626 11.1655 11.6440 11.6536 11.8330 11.8356 12.9408 12.9485 14.2479 14.2585 14.5129 14.5238 14.9876 14.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9025 0.8399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3344 0.3310 ( 2712 PWs) bands (ev): -44.8887 -44.8887 -21.7038 -21.7029 -21.1415 -21.1404 -20.8699 -20.8697 -13.8998 -13.8996 -8.6451 -8.6420 -6.2955 -6.2897 -5.9049 -5.9018 -0.1688 -0.1117 1.2209 1.2213 2.7608 2.8423 6.1350 6.1430 6.4804 6.4821 6.9174 6.9219 7.4781 7.4855 8.2702 8.3187 8.4942 8.5518 10.0072 10.0254 11.0539 11.0571 11.5880 11.5917 12.4123 12.4168 14.1140 14.1219 14.4233 14.4288 14.9934 15.0006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3344-0.4965 ( 2718 PWs) bands (ev): -44.8886 -44.8886 -21.7038 -21.7029 -21.1411 -21.1398 -20.8722 -20.8720 -13.7192 -13.7192 -9.1723 -9.1709 -6.2648 -6.2598 -5.9103 -5.9080 -0.1660 -0.1613 1.1234 1.1321 5.1551 5.1573 6.1039 6.1076 6.4538 6.4539 6.9326 6.9370 7.3569 7.3615 7.5094 7.5167 8.4258 8.4633 8.5873 8.6296 10.9908 10.9930 11.5493 11.5515 12.8598 12.8698 14.1732 14.1734 14.3814 14.3823 14.9847 14.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4990 0.0000 ( 2704 PWs) bands (ev): -44.8887 -44.8887 -21.7097 -21.7093 -21.1510 -21.1504 -20.8639 -20.8638 -14.3002 -14.3001 -6.6824 -6.6807 -6.5302 -6.5292 -5.5011 -5.5003 -1.9366 -1.9363 0.5560 0.5680 1.5213 1.5414 5.9895 5.9975 6.7379 6.7432 7.2470 7.2516 7.5347 7.5350 7.6028 7.6030 9.0242 9.0314 9.7030 9.7042 11.4161 11.4261 11.4664 11.4728 14.2614 14.2617 14.4804 14.4826 14.8782 14.8809 15.2838 15.2869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -44.8886 -44.8886 -21.7098 -21.7094 -21.1505 -21.1499 -20.8662 -20.8661 -14.1739 -14.1737 -7.2726 -7.2645 -6.5035 -6.4989 -5.8677 -5.8672 -0.7861 -0.6862 0.6745 0.7829 1.3975 1.4122 5.9988 6.0034 6.7305 6.7343 6.9295 6.9322 7.7429 7.7498 7.9797 7.9894 9.0316 9.0412 9.6631 9.6669 11.3822 11.3862 11.6620 11.6641 12.9518 12.9582 14.3962 14.3999 14.8335 14.8367 15.2825 15.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8044 0.7194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4990 0.3310 ( 2710 PWs) bands (ev): -44.8884 -44.8884 -21.7099 -21.7094 -21.1496 -21.1490 -20.8706 -20.8705 -13.8797 -13.8795 -8.4715 -8.4682 -6.4312 -6.4294 -5.9471 -5.9466 -0.2324 -0.1809 1.1410 1.1499 2.7850 2.8609 6.0239 6.0244 6.6882 6.6907 6.7741 6.7767 8.1698 8.1984 8.3232 8.3564 9.0223 9.0392 9.4056 9.4387 10.0368 10.0767 11.2982 11.3026 12.2341 12.2353 14.2489 14.2532 14.7575 14.7614 15.2790 15.2830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4990-0.4965 ( 2712 PWs) bands (ev): -44.8883 -44.8883 -21.7099 -21.7094 -21.1492 -21.1485 -20.8729 -20.8728 -13.7026 -13.7026 -9.0145 -9.0140 -6.3934 -6.3928 -5.9356 -5.9352 -0.2619 -0.2602 1.0248 1.0281 5.1774 5.1783 6.0412 6.0432 6.6686 6.6711 6.7785 6.7805 7.4212 7.4241 8.4046 8.4129 8.7521 8.7609 8.9395 8.9467 9.1514 9.1554 11.2508 11.2516 12.7153 12.7179 14.1995 14.1995 14.7018 14.7114 14.7625 14.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3323 0.0000 ( 2696 PWs) bands (ev): -44.8891 -44.8891 -21.7030 -21.7030 -21.1423 -21.1423 -20.8630 -20.8630 -14.3264 -14.3264 -6.9968 -6.9968 -6.3747 -6.3747 -5.3079 -5.3079 -1.9648 -1.9648 0.5410 0.5410 1.5037 1.5037 6.3393 6.3393 6.7224 6.7224 7.1817 7.1817 7.6865 7.6865 7.7386 7.7386 7.8439 7.8439 11.1984 11.1984 11.6267 11.6267 11.6870 11.6870 14.1930 14.1930 14.4640 14.4640 14.5483 14.5483 15.0233 15.0233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -44.8890 -44.8890 -21.7032 -21.7031 -21.1419 -21.1419 -20.8654 -20.8653 -14.1987 -14.1985 -7.5335 -7.5285 -6.3456 -6.3456 -5.7389 -5.7388 -0.7974 -0.6956 0.6718 0.7819 1.4144 1.4150 6.2993 6.2999 6.5841 6.5848 6.9728 6.9756 7.5125 7.5147 8.0492 8.0566 8.2211 8.2218 11.1607 11.1648 11.6516 11.6518 11.8164 11.8232 12.9335 12.9448 14.2746 14.2770 14.5085 14.5086 15.0252 15.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9406 0.8734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323 0.3310 ( 2708 PWs) bands (ev): -44.8887 -44.8887 -21.7032 -21.7032 -21.1409 -21.1409 -20.8699 -20.8698 -13.8999 -13.8997 -8.6482 -8.6455 -6.2861 -6.2861 -5.9050 -5.9044 -0.1683 -0.1124 1.2209 1.2211 2.7616 2.8417 6.2084 6.2090 6.4033 6.4038 6.8998 6.9008 7.5031 7.5044 8.2958 8.3000 8.5190 8.5202 10.0047 10.0171 11.0606 11.0695 11.5789 11.5790 12.4057 12.4073 14.1125 14.1156 14.4272 14.4274 15.0267 15.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3323-0.4965 ( 2718 PWs) bands (ev): -44.8886 -44.8886 -21.7033 -21.7033 -21.1405 -21.1405 -20.8722 -20.8722 -13.7192 -13.7192 -9.1748 -9.1748 -6.2556 -6.2556 -5.9110 -5.9110 -0.1636 -0.1636 1.1277 1.1277 5.1571 5.1571 6.1979 6.1979 6.3467 6.3467 6.9221 6.9221 7.3605 7.3605 7.5306 7.5306 8.4473 8.4473 8.6087 8.6087 10.9948 10.9948 11.5411 11.5411 12.8504 12.8504 14.1741 14.1741 14.3867 14.3867 14.9884 14.9884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1656-0.0000 ( 2716 PWs) bands (ev): -44.8897 -44.8897 -21.6911 -21.6910 -21.1252 -21.1250 -20.8610 -20.8610 -14.3774 -14.3773 -7.2838 -7.2826 -6.4862 -6.4841 -4.7794 -4.7781 -2.0250 -2.0241 0.4464 0.4563 1.3748 1.3880 6.1358 6.1511 6.4504 6.4653 7.6270 7.6308 7.9597 7.9602 8.0285 8.0293 8.1045 8.1047 11.5532 11.5547 11.9167 11.9175 13.0170 13.0175 13.6803 13.6821 14.2244 14.2252 14.4994 14.5030 14.5723 14.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0330 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1656 0.1655 ( 2718 PWs) bands (ev): -44.8896 -44.8896 -21.6911 -21.6910 -21.1247 -21.1245 -20.8634 -20.8633 -14.2469 -14.2467 -7.8329 -7.8288 -6.5087 -6.5065 -5.1775 -5.1726 -0.8315 -0.7194 0.6295 0.7462 1.3801 1.3925 5.8125 5.8201 6.2912 6.2980 7.5380 7.5415 7.9277 7.9295 8.1049 8.1072 8.3802 8.3834 11.5236 11.5274 12.1338 12.1493 12.8864 12.9135 13.0040 13.0123 13.5762 13.5837 14.3992 14.4010 14.5853 14.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9856 0.0813 0.0459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1656 0.3310 ( 2711 PWs) bands (ev): -44.8894 -44.8894 -21.6912 -21.6911 -21.1237 -21.1235 -20.8679 -20.8678 -13.9397 -13.9395 -8.9146 -8.9123 -6.4823 -6.4808 -5.3744 -5.3722 -0.0784 -0.0140 1.3854 1.4103 2.7155 2.8186 5.2560 5.2617 6.0731 6.0757 7.5449 7.5494 7.9482 7.9550 7.9912 7.9918 8.6546 8.6631 9.9564 9.9820 11.4416 11.4457 12.7425 12.7479 12.9648 12.9677 13.5332 13.5397 14.3083 14.3127 14.5987 14.5995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6126 0.5619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1656-0.4965 ( 2708 PWs) bands (ev): -44.8893 -44.8893 -21.6912 -21.6911 -21.1232 -21.1230 -20.8702 -20.8701 -13.7519 -13.7519 -9.4318 -9.4313 -6.4591 -6.4578 -5.4014 -5.4007 -0.0170 -0.0159 1.4311 1.4328 4.8894 4.8896 5.2796 5.2801 6.0151 6.0174 7.1893 7.1918 7.5759 7.5806 7.9947 7.9961 8.0433 8.0450 8.7536 8.7582 11.3957 11.3968 12.8849 12.8927 12.9587 12.9599 14.1017 14.1019 14.2270 14.2273 14.6084 14.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9969 0.7128 0.6941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0015 0.0000 ( 2738 PWs) bands (ev): -44.8897 -44.8897 -21.6934 -21.6934 -21.1252 -21.1252 -20.8603 -20.8603 -14.3657 -14.3657 -7.0399 -7.0399 -6.9302 -6.9302 -4.4969 -4.4969 -2.0352 -2.0352 0.3713 0.3713 1.2717 1.2717 5.8453 5.8453 6.1499 6.1499 7.9286 7.9286 8.1882 8.1882 8.3095 8.3095 9.3089 9.3089 9.9371 9.9371 12.3858 12.3858 13.3922 13.3922 13.4397 13.4397 14.2509 14.2509 14.8616 14.8616 14.8935 14.8935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1655 ( 2724 PWs) bands (ev): -44.8896 -44.8896 -21.6933 -21.6932 -21.1246 -21.1245 -20.8626 -20.8624 -14.2374 -14.2372 -7.6755 -7.6681 -6.9306 -6.9252 -4.8504 -4.8424 -0.8502 -0.7300 0.5726 0.6929 1.2923 1.3030 5.4956 5.4993 6.0537 6.0538 7.9835 7.9885 8.1626 8.1694 8.3382 8.3400 9.3227 9.3231 9.9314 9.9348 12.5493 12.5864 12.9361 12.9783 13.1662 13.1681 13.4347 13.4369 14.7996 14.8102 14.8614 14.8752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9288 0.3690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0015 0.3310 ( 2718 PWs) bands (ev): -44.8894 -44.8894 -21.6932 -21.6931 -21.1234 -21.1234 -20.8671 -20.8669 -13.9361 -13.9359 -8.8220 -8.8192 -6.8608 -6.8590 -5.0296 -5.0261 -0.1453 -0.0854 1.4039 1.4556 2.7069 2.8365 4.7653 4.7795 5.9379 5.9389 7.6135 7.6185 8.3838 8.3850 8.6630 8.6798 9.3455 9.3473 9.6973 9.7688 9.9721 10.0443 12.7864 12.7878 13.3383 13.3396 13.4269 13.4276 14.7196 14.7238 14.8466 14.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0015-0.4965 ( 2708 PWs) bands (ev): -44.8893 -44.8893 -21.6931 -21.6931 -21.1228 -21.1228 -20.8692 -20.8692 -13.7526 -13.7526 -9.3486 -9.3486 -6.8240 -6.8240 -5.0603 -5.0603 -0.1149 -0.1149 1.6030 1.6030 4.3279 4.3279 5.2339 5.2339 5.9126 5.9126 7.0215 7.0215 7.7814 7.7814 8.4155 8.4155 9.1091 9.1091 9.3165 9.3165 9.5134 9.5134 12.6200 12.6200 13.4261 13.4261 14.0201 14.0201 14.6792 14.6792 14.8440 14.8440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1651 0.0000 ( 2718 PWs) bands (ev): -44.8894 -44.8894 -21.6987 -21.6983 -21.1341 -21.1335 -20.8617 -20.8616 -14.3442 -14.3441 -6.9403 -6.9401 -6.8080 -6.8074 -4.8316 -4.8309 -2.0005 -2.0001 0.4524 0.4662 1.3768 1.3993 6.0819 6.1146 6.1857 6.2049 7.6795 7.6816 7.7870 7.7871 7.9839 7.9839 9.1994 9.2030 9.8612 9.8625 12.0368 12.0436 12.9588 12.9596 13.7423 13.7431 14.2518 14.2534 14.8734 14.8740 14.9216 14.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7108 0.6985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1651 0.1655 ( 2726 PWs) bands (ev): -44.8893 -44.8893 -21.6987 -21.6983 -21.1336 -21.1330 -20.8640 -20.8639 -14.2165 -14.2163 -7.5710 -7.5638 -6.7930 -6.7878 -5.1795 -5.1746 -0.8245 -0.7137 0.6191 0.7331 1.3599 1.3794 5.8120 5.8271 6.0680 6.0740 7.6923 7.6945 7.9791 7.9851 8.0432 8.0480 9.2102 9.2143 9.8446 9.8481 12.2087 12.2212 12.8876 12.8985 12.9688 12.9885 13.6086 13.6142 14.8129 14.8188 14.9076 14.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9952 0.5412 0.2166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1651 0.3310 ( 2710 PWs) bands (ev): -44.8890 -44.8890 -21.6986 -21.6981 -21.1325 -21.1319 -20.8684 -20.8683 -13.9175 -13.9173 -8.7210 -8.7181 -6.7224 -6.7205 -5.3353 -5.3332 -0.1635 -0.1062 1.3249 1.3591 2.7358 2.8391 5.2602 5.2665 5.9924 5.9934 7.7433 7.7452 7.8744 7.8792 8.5228 8.5358 9.2278 9.2325 9.6124 9.6635 9.9943 10.0501 12.6475 12.6489 12.9071 12.9078 13.5858 13.5880 14.7317 14.7350 14.8996 14.9054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1651-0.4965 ( 2712 PWs) bands (ev): -44.8889 -44.8889 -21.6986 -21.6982 -21.1320 -21.1314 -20.8706 -20.8705 -13.7361 -13.7360 -9.2498 -9.2493 -6.6854 -6.6848 -5.3538 -5.3535 -0.1514 -0.1498 1.3710 1.3746 4.8994 4.8997 5.2983 5.2992 5.9786 5.9788 7.2053 7.2095 7.7709 7.7730 7.9855 7.9891 8.9698 8.9719 9.1872 9.1902 9.4070 9.4073 12.7423 12.7423 12.8979 12.8988 14.0940 14.0942 14.6892 14.6908 14.9011 14.9053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3318 0.0000 ( 2704 PWs) bands (ev): -44.8887 -44.8887 -21.7097 -21.7093 -21.1510 -21.1504 -20.8639 -20.8638 -14.3002 -14.3001 -6.6824 -6.6807 -6.5302 -6.5292 -5.5011 -5.5003 -1.9366 -1.9363 0.5560 0.5680 1.5213 1.5414 5.9895 5.9975 6.7379 6.7432 7.2470 7.2516 7.5347 7.5349 7.6029 7.6030 9.0242 9.0314 9.7030 9.7042 11.4161 11.4261 11.4664 11.4728 14.2614 14.2617 14.4804 14.4826 14.8782 14.8809 15.2838 15.2869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -44.8886 -44.8886 -21.7098 -21.7094 -21.1505 -21.1499 -20.8662 -20.8661 -14.1739 -14.1737 -7.2726 -7.2645 -6.5035 -6.4989 -5.8677 -5.8672 -0.7861 -0.6862 0.6745 0.7829 1.3975 1.4122 5.9988 6.0033 6.7305 6.7343 6.9295 6.9322 7.7429 7.7498 7.9797 7.9894 9.0316 9.0412 9.6630 9.6669 11.3822 11.3862 11.6620 11.6641 12.9518 12.9582 14.3962 14.3999 14.8335 14.8368 15.2825 15.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8044 0.7194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3318 0.3310 ( 2710 PWs) bands (ev): -44.8884 -44.8884 -21.7099 -21.7094 -21.1496 -21.1490 -20.8706 -20.8705 -13.8797 -13.8795 -8.4715 -8.4682 -6.4312 -6.4294 -5.9471 -5.9466 -0.2324 -0.1809 1.1410 1.1499 2.7850 2.8609 6.0238 6.0244 6.6883 6.6907 6.7741 6.7767 8.1698 8.1984 8.3232 8.3564 9.0223 9.0392 9.4056 9.4387 10.0368 10.0767 11.2982 11.3026 12.2341 12.2353 14.2489 14.2532 14.7575 14.7614 15.2790 15.2830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3318-0.4965 ( 2712 PWs) bands (ev): -44.8883 -44.8883 -21.7099 -21.7094 -21.1492 -21.1485 -20.8729 -20.8728 -13.7026 -13.7026 -9.0145 -9.0140 -6.3934 -6.3928 -5.9356 -5.9352 -0.2619 -0.2602 1.0248 1.0281 5.1774 5.1783 6.0412 6.0432 6.6686 6.6711 6.7785 6.7805 7.4212 7.4241 8.4046 8.4129 8.7521 8.7609 8.9395 8.9467 9.1514 9.1554 11.2508 11.2516 12.7153 12.7179 14.1995 14.1995 14.7018 14.7114 14.7625 14.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5015 0.0000 ( 2700 PWs) bands (ev): -44.8884 -44.8884 -21.7155 -21.7155 -21.1589 -21.1589 -20.8646 -20.8646 -14.2777 -14.2777 -6.4009 -6.4009 -6.3805 -6.3805 -5.9615 -5.9615 -1.9059 -1.9059 0.5902 0.5902 1.5672 1.5672 5.7653 5.7653 6.4874 6.4874 7.4168 7.4168 7.4260 7.4260 8.3067 8.3067 9.4860 9.4860 9.5991 9.5991 9.6709 9.6709 11.2031 11.2031 14.2779 14.2779 14.8623 14.8623 14.8869 14.8869 15.5124 15.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -44.8883 -44.8883 -21.7156 -21.7156 -21.1585 -21.1585 -20.8670 -20.8670 -14.1522 -14.1520 -6.9707 -6.9569 -6.3550 -6.3481 -6.3442 -6.3409 -0.7721 -0.6757 0.6868 0.7929 1.3936 1.3941 5.8064 5.8067 6.4835 6.4843 7.5936 7.5980 7.6406 7.6411 8.3189 8.3206 9.4975 9.4986 9.5386 9.5413 9.6224 9.6227 11.4155 11.4156 12.9655 12.9691 14.8228 14.8248 14.8499 14.8516 15.5144 15.5146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6009 0.5350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5015 0.3310 ( 2708 PWs) bands (ev): -44.8881 -44.8881 -21.7157 -21.7156 -21.1576 -21.1576 -20.8714 -20.8713 -13.8606 -13.8603 -8.3054 -8.3016 -6.2851 -6.2842 -6.2687 -6.2673 -0.2846 -0.2367 1.0581 1.0583 2.8096 2.8794 5.8915 5.8917 6.4827 6.4833 8.0272 8.0468 8.1550 8.1581 8.3562 8.3640 9.2280 9.2630 9.3582 9.3610 9.5323 9.5330 10.0674 10.1160 12.0168 12.0172 14.7347 14.7482 14.7795 14.7821 15.2179 15.2287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5015-0.4965 ( 2728 PWs) bands (ev): -44.8880 -44.8880 -21.7157 -21.7157 -21.1572 -21.1572 -20.8738 -20.8738 -13.6857 -13.6857 -8.8679 -8.8679 -6.2500 -6.2500 -6.2273 -6.2273 -0.3389 -0.3389 0.9032 0.9032 5.1963 5.1963 5.9353 5.9353 6.4841 6.4841 7.5003 7.5003 8.3175 8.3175 8.5322 8.5322 8.7315 8.7315 8.8933 8.8933 8.9647 8.9647 9.5469 9.5469 12.5756 12.5756 14.2445 14.2445 14.7384 14.7384 14.7530 14.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9710 ev ! total energy = -279.51912345 Ry Harris-Foulkes estimate = -279.51912345 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.27054990 Ry hartree contribution = 68.10634002 Ry xc contribution = -61.75401389 Ry ewald contribution = -199.60040978 Ry smearing contrib. (-TS) = -0.00048990 Ry convergence has been achieved in 28 iterations Writing output data file BaTiO3.save init_run : 14.09s CPU 45.27s WALL ( 1 calls) electrons : 391.73s CPU 399.65s WALL ( 1 calls) Called by init_run: wfcinit : 3.95s CPU 5.08s WALL ( 1 calls) potinit : 1.41s CPU 7.80s WALL ( 1 calls) Called by electrons: c_bands : 307.91s CPU 311.11s WALL ( 28 calls) sum_band : 72.32s CPU 73.99s WALL ( 28 calls) v_of_rho : 1.81s CPU 6.74s WALL ( 29 calls) v_h : 0.06s CPU 0.14s WALL ( 29 calls) v_xc : 1.73s CPU 4.57s WALL ( 29 calls) newd : 7.97s CPU 8.39s WALL ( 29 calls) mix_rho : 1.11s CPU 2.53s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.61s CPU 1.08s WALL ( 4560 calls) cegterg : 296.02s CPU 298.79s WALL ( 2240 calls) Called by sum_band: sum_band:bec : 4.60s CPU 5.49s WALL ( 2240 calls) addusdens : 3.30s CPU 3.38s WALL ( 28 calls) Called by *egterg: h_psi : 159.98s CPU 164.42s WALL ( 7272 calls) s_psi : 16.29s CPU 16.50s WALL ( 7272 calls) g_psi : 0.19s CPU 0.28s WALL ( 4952 calls) cdiaghg : 68.96s CPU 68.41s WALL ( 7192 calls) cegterg:over : 21.66s CPU 20.31s WALL ( 4952 calls) cegterg:upda : 1.54s CPU 3.09s WALL ( 4952 calls) cegterg:last : 1.04s CPU 1.84s WALL ( 2242 calls) Called by h_psi: h_psi:vloc : 127.33s CPU 130.63s WALL ( 7272 calls) h_psi:vnl : 32.45s CPU 33.39s WALL ( 7272 calls) add_vuspsi : 9.60s CPU 12.10s WALL ( 7272 calls) General routines calbec : 33.95s CPU 31.47s WALL ( 9512 calls) fft : 3.49s CPU 5.90s WALL ( 883 calls) ffts : 0.48s CPU 0.57s WALL ( 228 calls) fftw : 166.24s CPU 167.98s WALL ( 1197168 calls) interpolate : 1.03s CPU 1.15s WALL ( 228 calls) Parallel routines fft_scatter : 131.66s CPU 133.70s WALL ( 1198279 calls) PWSCF : 7m 4.65s CPU 8m55.43s WALL This run was terminated on: 20:38:54 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=