Program PWSCF v.5.1.1 starts on 11Oct2015 at 15:55:31 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 2106 455 76 Max 55 20 7 2113 464 80 Sum 2625 949 293 101233 22035 3727 bravais-lattice index = 14 lattice parameter (alat) = 7.5926 a.u. unit-cell volume = 434.1687 (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)= 7.592579 celldm(2)= 1.000000 celldm(3)= 0.991956 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.002904 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.002904 0.999996 0.000000 ) a(3) = ( 0.000000 0.000000 0.991956 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.002904 -0.000000 ) b(2) = ( 0.000000 1.000004 -0.000000 ) b(3) = ( 0.000000 0.000000 1.008109 ) 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 0.1680182), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3360365), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5040547), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666674 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666674 0.1680182), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666674 0.3360365), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666674 -0.5040547), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333347 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333347 0.1680182), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333347 0.3360365), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333347 -0.5040547), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000021 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000021 0.1680182), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000021 0.3360365), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000021 -0.5040547), wk = 0.0046296 k( 17) = ( 0.1666667 0.0004840 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0004840 0.1680182), wk = 0.0185185 k( 19) = ( 0.1666667 0.0004840 0.3360365), wk = 0.0185185 k( 20) = ( 0.1666667 0.0004840 -0.5040547), wk = 0.0092593 k( 21) = ( 0.1666667 0.1671514 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1671514 0.1680182), wk = 0.0185185 k( 23) = ( 0.1666667 0.1671514 0.3360365), wk = 0.0185185 k( 24) = ( 0.1666667 0.1671514 -0.5040547), wk = 0.0092593 k( 25) = ( 0.1666667 0.3338187 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3338187 0.1680182), wk = 0.0185185 k( 27) = ( 0.1666667 0.3338187 0.3360365), wk = 0.0185185 k( 28) = ( 0.1666667 0.3338187 -0.5040547), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4995181 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4995181 0.1680182), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4995181 0.3360365), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4995181 -0.5040547), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3328508 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3328508 0.1680182), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3328508 0.3360365), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3328508 -0.5040547), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1661834 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1661834 0.1680182), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1661834 0.3360365), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1661834 -0.5040547), wk = 0.0092593 k( 41) = ( 0.3333333 0.0009680 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0009680 0.1680182), wk = 0.0185185 k( 43) = ( 0.3333333 0.0009680 0.3360365), wk = 0.0185185 k( 44) = ( 0.3333333 0.0009680 -0.5040547), wk = 0.0092593 k( 45) = ( 0.3333333 0.1676353 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1676353 0.1680182), wk = 0.0185185 k( 47) = ( 0.3333333 0.1676353 0.3360365), wk = 0.0185185 k( 48) = ( 0.3333333 0.1676353 -0.5040547), wk = 0.0092593 k( 49) = ( 0.3333333 0.3343027 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3343027 0.1680182), wk = 0.0185185 k( 51) = ( 0.3333333 0.3343027 0.3360365), wk = 0.0185185 k( 52) = ( 0.3333333 0.3343027 -0.5040547), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4990341 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4990341 0.1680182), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4990341 0.3360365), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4990341 -0.5040547), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3323668 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3323668 0.1680182), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3323668 0.3360365), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3323668 -0.5040547), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1656994 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1656994 0.1680182), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1656994 0.3360365), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1656994 -0.5040547), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0014519 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0014519 0.1680182), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0014519 0.3360365), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0014519 -0.5040547), wk = 0.0046296 k( 69) = ( -0.5000000 0.1652154 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1652154 0.1680182), wk = 0.0185185 k( 71) = ( -0.5000000 0.1652154 0.3360365), wk = 0.0185185 k( 72) = ( -0.5000000 0.1652154 -0.5040547), wk = 0.0092593 k( 73) = ( -0.5000000 0.3318828 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3318828 0.1680182), wk = 0.0185185 k( 75) = ( -0.5000000 0.3318828 0.3360365), wk = 0.0185185 k( 76) = ( -0.5000000 0.3318828 -0.5040547), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5014541 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5014541 0.1680182), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5014541 0.3360365), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5014541 -0.5040547), 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: 101233 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22035 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 ( 2113) G-vector shells 0.01 Mb ( 1084) 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 45.2 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 59.1 secs total energy = -279.78800675 Ry Harris-Foulkes estimate = -280.80909336 Ry estimated scf accuracy < 2.29482538 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.74E-03, avg # of iterations = 3.9 total cpu time spent up to now is 75.4 secs total energy = -280.38736296 Ry Harris-Foulkes estimate = -280.48954343 Ry estimated scf accuracy < 0.30778719 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.69E-04, avg # of iterations = 2.0 total cpu time spent up to now is 86.8 secs total energy = -280.44015803 Ry Harris-Foulkes estimate = -280.44288661 Ry estimated scf accuracy < 0.02535066 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.34E-05, avg # of iterations = 4.4 total cpu time spent up to now is 105.5 secs total energy = -280.44614633 Ry Harris-Foulkes estimate = -280.45719632 Ry estimated scf accuracy < 0.02454921 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-05, avg # of iterations = 4.1 total cpu time spent up to now is 126.2 secs total energy = -280.44506648 Ry Harris-Foulkes estimate = -280.46555248 Ry estimated scf accuracy < 0.06911865 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-05, avg # of iterations = 1.8 total cpu time spent up to now is 139.4 secs total energy = -280.45206469 Ry Harris-Foulkes estimate = -280.45260149 Ry estimated scf accuracy < 0.00251272 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.28E-06, avg # of iterations = 4.2 total cpu time spent up to now is 158.3 secs total energy = -280.45486646 Ry Harris-Foulkes estimate = -280.45556295 Ry estimated scf accuracy < 0.00241135 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 168.3 secs total energy = -280.45490655 Ry Harris-Foulkes estimate = -280.45499122 Ry estimated scf accuracy < 0.00057589 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 4.0 total cpu time spent up to now is 185.3 secs total energy = -280.45508268 Ry Harris-Foulkes estimate = -280.45507791 Ry estimated scf accuracy < 0.00005321 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 195.3 secs total energy = -280.45507234 Ry Harris-Foulkes estimate = -280.45508396 Ry estimated scf accuracy < 0.00007638 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 205.4 secs total energy = -280.45507065 Ry Harris-Foulkes estimate = -280.45507463 Ry estimated scf accuracy < 0.00003289 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 216.7 secs total energy = -280.45507196 Ry Harris-Foulkes estimate = -280.45507252 Ry estimated scf accuracy < 0.00001236 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 1.3 total cpu time spent up to now is 227.1 secs total energy = -280.45507125 Ry Harris-Foulkes estimate = -280.45507226 Ry estimated scf accuracy < 0.00000836 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.1 total cpu time spent up to now is 239.5 secs total energy = -280.45507134 Ry Harris-Foulkes estimate = -280.45507172 Ry estimated scf accuracy < 0.00000337 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.41E-09, avg # of iterations = 3.1 total cpu time spent up to now is 253.0 secs total energy = -280.45507132 Ry Harris-Foulkes estimate = -280.45507179 Ry estimated scf accuracy < 0.00000128 Ry iteration # 16 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 3.8 total cpu time spent up to now is 267.5 secs total energy = -280.45507135 Ry Harris-Foulkes estimate = -280.45507164 Ry estimated scf accuracy < 0.00000069 Ry iteration # 17 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 3.1 total cpu time spent up to now is 282.5 secs total energy = -280.45507150 Ry Harris-Foulkes estimate = -280.45507150 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.84E-11, avg # of iterations = 4.7 total cpu time spent up to now is 298.8 secs total energy = -280.45507152 Ry Harris-Foulkes estimate = -280.45507152 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 310.1 secs total energy = -280.45507152 Ry Harris-Foulkes estimate = -280.45507152 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 1.3 total cpu time spent up to now is 320.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2781 PWs) bands (ev): -46.0585 -46.0585 -22.7606 -22.7606 -22.1186 -22.1186 -22.0885 -22.0885 -14.4330 -14.4330 -6.5271 -6.5271 -5.8926 -5.8926 -5.8314 -5.8314 -0.9725 -0.9725 0.9397 0.9397 0.9485 0.9485 7.9356 7.9356 8.1452 8.1452 8.1646 8.1646 9.0292 9.0292 9.0469 9.0469 9.2141 9.2141 9.8848 9.8848 9.9936 9.9936 10.0459 10.0459 12.4203 12.4203 12.5316 12.5316 12.6299 12.6299 14.5845 14.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 2769 PWs) bands (ev): -46.0582 -46.0582 -22.7645 -22.7638 -22.1180 -22.1180 -22.0986 -22.0978 -14.4030 -14.4029 -6.5572 -6.5548 -5.8837 -5.8837 -5.7944 -5.7905 -0.9223 -0.9141 0.9865 0.9869 1.0217 1.0365 7.6221 7.6515 7.9450 7.9702 8.0606 8.0638 8.7309 8.7309 8.7768 8.7801 9.0641 9.0702 9.3392 9.4046 9.8035 9.8411 9.9193 9.9497 12.6127 12.6288 12.8496 12.8550 12.8803 12.8925 14.6608 14.6637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 2761 PWs) bands (ev): -46.0576 -46.0576 -22.7720 -22.7713 -22.1178 -22.1176 -22.1168 -22.1163 -14.3415 -14.3414 -6.6918 -6.6900 -5.8659 -5.8658 -5.6188 -5.6153 -0.8183 -0.8097 1.0873 1.0878 1.1832 1.1994 6.8073 6.8147 7.7288 7.7318 7.7751 7.7775 8.3152 8.3426 8.3851 8.4072 8.7763 8.7864 8.8568 8.8679 9.4749 9.5007 9.5533 9.5599 12.6960 12.6994 13.6008 13.6090 13.6872 13.6956 14.6453 14.6505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5041 ( 2762 PWs) bands (ev): -46.0574 -46.0574 -22.7756 -22.7756 -22.1268 -22.1268 -22.1163 -22.1163 -14.3100 -14.3100 -6.7776 -6.7776 -5.8569 -5.8569 -5.4994 -5.4994 -0.7637 -0.7637 1.1408 1.1408 1.2740 1.2740 6.4063 6.4063 7.5906 7.5906 7.6030 7.6030 8.1512 8.1512 8.2047 8.2047 8.6666 8.6666 8.7624 8.7624 9.3174 9.3174 9.4189 9.4189 12.7328 12.7328 13.9946 13.9946 14.0821 14.0821 14.6238 14.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2757 PWs) bands (ev): -46.0582 -46.0582 -22.7645 -22.7641 -22.1256 -22.1249 -22.0897 -22.0895 -14.4046 -14.4045 -6.5468 -6.5450 -5.8723 -5.8680 -5.8242 -5.8225 -0.9192 -0.9145 0.9887 0.9906 1.0254 1.0327 7.6006 7.6172 7.9559 7.9718 8.0698 8.0717 8.7043 8.7231 8.8120 8.8132 9.0372 9.0423 9.4696 9.4959 9.7994 9.8171 9.9116 9.9340 12.4958 12.4989 12.9185 12.9227 12.9615 12.9719 14.6014 14.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 2749 PWs) bands (ev): -46.0579 -46.0579 -22.7682 -22.7674 -22.1252 -22.1245 -22.0996 -22.0987 -14.3771 -14.3770 -6.5339 -6.5307 -5.8680 -5.8639 -5.8038 -5.7998 -0.8901 -0.8846 0.9718 0.9761 1.1170 1.1240 7.3875 7.4096 7.7332 7.7535 7.9629 7.9752 8.3159 8.3278 8.5579 8.5624 8.9718 9.0006 9.2209 9.2277 9.7094 9.7531 9.8381 9.8742 12.8051 12.8285 13.0149 13.0250 13.1253 13.1383 14.9385 14.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 2747 PWs) bands (ev): -46.0574 -46.0574 -22.7755 -22.7747 -22.1258 -22.1250 -22.1170 -22.1161 -14.3208 -14.3207 -6.5952 -6.5920 -5.8516 -5.8478 -5.6634 -5.6592 -0.8321 -0.8179 1.0320 1.0516 1.1909 1.2012 6.7292 6.7367 7.4466 7.4581 7.6889 7.7330 7.7601 7.7968 8.2616 8.3043 8.6752 8.6887 9.1049 9.1307 9.4115 9.4194 9.6512 9.6619 12.9980 13.0128 13.6383 13.6467 13.7451 13.7527 15.0159 15.0226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5041 ( 2748 PWs) bands (ev): -46.0571 -46.0571 -22.7791 -22.7787 -22.1302 -22.1302 -22.1207 -22.1201 -14.2921 -14.2921 -6.6552 -6.6529 -5.8382 -5.8349 -5.5579 -5.5563 -0.8019 -0.7823 1.0950 1.1203 1.1980 1.1981 6.3591 6.3601 7.3524 7.3559 7.4711 7.4763 7.5956 7.5982 8.1605 8.2189 8.7343 8.7748 8.9097 8.9312 9.3306 9.3574 9.4775 9.4858 13.0321 13.0455 14.0162 14.0195 14.1047 14.1077 15.0042 15.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2753 PWs) bands (ev): -46.0577 -46.0577 -22.7725 -22.7721 -22.1402 -22.1396 -22.0905 -22.0903 -14.3466 -14.3465 -6.6694 -6.6680 -5.8223 -5.8216 -5.7068 -5.7052 -0.8138 -0.8088 1.0824 1.0832 1.2005 1.2098 6.7738 6.7778 7.7461 7.7466 7.7924 7.7936 8.2960 8.3313 8.5293 8.5359 8.6791 8.6867 8.8147 8.8411 9.5840 9.5867 9.6858 9.6928 12.5636 12.5650 13.6674 13.6722 13.6917 13.6984 14.5965 14.6003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 2754 PWs) bands (ev): -46.0575 -46.0575 -22.7760 -22.7752 -22.1404 -22.1396 -22.0999 -22.0990 -14.3243 -14.3242 -6.5759 -6.5729 -5.7965 -5.7924 -5.7533 -5.7490 -0.8298 -0.8171 1.0317 1.0497 1.1975 1.2075 6.7008 6.7084 7.4466 7.4639 7.7316 7.7786 7.7888 7.8248 8.2022 8.2441 8.7079 8.7213 9.1194 9.1472 9.4880 9.5108 9.6621 9.6934 12.9027 12.9185 13.6775 13.6952 13.7239 13.7430 14.9981 15.0050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 2737 PWs) bands (ev): -46.0569 -46.0569 -22.7828 -22.7819 -22.1422 -22.1413 -22.1157 -22.1148 -14.2789 -14.2788 -6.4213 -6.4169 -5.8254 -5.8210 -5.7160 -5.7114 -0.8517 -0.8354 0.9684 0.9842 1.1733 1.2040 6.4977 6.5033 6.8288 6.8345 7.0675 7.0794 7.7049 7.7204 7.9005 7.9087 8.7127 8.7177 9.1368 9.1514 9.3460 9.3565 9.9972 9.9987 13.6061 13.6263 13.7604 13.7672 14.0325 14.0386 15.2269 15.2352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.5041 ( 2744 PWs) bands (ev): -46.0566 -46.0566 -22.7862 -22.7858 -22.1446 -22.1443 -22.1213 -22.1211 -14.2557 -14.2557 -6.3774 -6.3735 -5.8208 -5.8158 -5.6750 -5.6733 -0.8602 -0.8422 0.9384 0.9392 1.1822 1.2054 6.2498 6.2517 6.5933 6.5946 6.8450 6.8467 7.5603 7.5617 7.8481 7.8735 8.7560 8.7579 9.1629 9.1816 9.2927 9.2991 10.0798 10.0812 13.7132 13.7254 14.0539 14.0566 14.2807 14.2821 15.2389 15.2457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2750 PWs) bands (ev): -46.0575 -46.0575 -22.7765 -22.7765 -22.1474 -22.1474 -22.0904 -22.0904 -14.3169 -14.3169 -6.7518 -6.7518 -5.8125 -5.8125 -5.6007 -5.6007 -0.7608 -0.7608 1.1315 1.1315 1.2957 1.2957 6.3726 6.3726 7.6077 7.6077 7.6318 7.6318 8.1468 8.1468 8.4454 8.4454 8.4740 8.4740 8.6485 8.6485 9.4898 9.4898 9.5860 9.5860 12.5989 12.5989 14.0237 14.0237 14.0576 14.0576 14.5890 14.5890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 2754 PWs) bands (ev): -46.0572 -46.0572 -22.7800 -22.7793 -22.1479 -22.1474 -22.0996 -22.0987 -14.2973 -14.2973 -6.6294 -6.6271 -5.7856 -5.7822 -5.6600 -5.6585 -0.7999 -0.7808 1.0869 1.1160 1.2091 1.2147 6.3290 6.3336 7.3215 7.3378 7.5472 7.5724 7.6441 7.6479 8.0856 8.1419 8.7049 8.7424 9.0014 9.0265 9.4606 9.4681 9.4810 9.5125 12.9339 12.9489 14.0273 14.0454 14.0602 14.0786 14.9892 14.9952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 2738 PWs) bands (ev): -46.0567 -46.0567 -22.7866 -22.7858 -22.1501 -22.1493 -22.1151 -22.1141 -14.2575 -14.2575 -6.3594 -6.3558 -5.7808 -5.7783 -5.7414 -5.7363 -0.8599 -0.8420 0.9340 0.9472 1.1840 1.2031 6.2411 6.2433 6.5681 6.5691 6.8917 6.8984 7.6481 7.6513 7.7423 7.7633 8.7906 8.7940 9.1566 9.1770 9.3261 9.3481 10.0777 10.0811 13.6748 13.6882 14.0700 14.0740 14.2573 14.2623 15.2364 15.2435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.5041 ( 2732 PWs) bands (ev): -46.0564 -46.0564 -22.7896 -22.7896 -22.1521 -22.1521 -22.1207 -22.1207 -14.2373 -14.2373 -6.2009 -6.2009 -5.8402 -5.8402 -5.7328 -5.7328 -0.8811 -0.8811 0.8544 0.8544 1.2125 1.2125 6.0991 6.0991 6.3115 6.3115 6.5734 6.5734 7.5509 7.5509 7.6755 7.6755 8.6450 8.6450 9.3543 9.3543 9.4935 9.4935 10.2548 10.2548 14.0607 14.0607 14.0838 14.0838 14.4390 14.4390 15.2450 15.2450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2757 PWs) bands (ev): -46.0582 -46.0582 -22.7645 -22.7641 -22.1256 -22.1249 -22.0897 -22.0895 -14.4046 -14.4045 -6.5468 -6.5450 -5.8723 -5.8680 -5.8242 -5.8225 -0.9192 -0.9145 0.9887 0.9906 1.0254 1.0327 7.6006 7.6172 7.9559 7.9718 8.0698 8.0717 8.7043 8.7231 8.8120 8.8132 9.0372 9.0423 9.4696 9.4959 9.7994 9.8171 9.9116 9.9340 12.4958 12.4989 12.9185 12.9227 12.9615 12.9719 14.6014 14.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 2749 PWs) bands (ev): -46.0579 -46.0579 -22.7682 -22.7674 -22.1252 -22.1245 -22.0996 -22.0987 -14.3771 -14.3770 -6.5339 -6.5307 -5.8680 -5.8639 -5.8039 -5.7998 -0.8901 -0.8846 0.9718 0.9761 1.1170 1.1240 7.3875 7.4097 7.7332 7.7535 7.9629 7.9752 8.3159 8.3278 8.5579 8.5624 8.9718 9.0006 9.2209 9.2277 9.7094 9.7531 9.8381 9.8742 12.8051 12.8285 13.0149 13.0250 13.1253 13.1383 14.9385 14.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 2747 PWs) bands (ev): -46.0574 -46.0574 -22.7755 -22.7747 -22.1258 -22.1250 -22.1170 -22.1161 -14.3208 -14.3207 -6.5952 -6.5920 -5.8516 -5.8478 -5.6634 -5.6592 -0.8321 -0.8179 1.0320 1.0516 1.1909 1.2012 6.7292 6.7367 7.4466 7.4581 7.6889 7.7330 7.7601 7.7968 8.2616 8.3043 8.6752 8.6887 9.1049 9.1307 9.4115 9.4194 9.6512 9.6619 12.9980 13.0128 13.6383 13.6467 13.7451 13.7527 15.0159 15.0225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0005-0.5041 ( 2748 PWs) bands (ev): -46.0571 -46.0571 -22.7791 -22.7787 -22.1302 -22.1302 -22.1207 -22.1201 -14.2921 -14.2921 -6.6552 -6.6529 -5.8382 -5.8349 -5.5579 -5.5563 -0.8019 -0.7823 1.0950 1.1203 1.1980 1.1981 6.3591 6.3601 7.3524 7.3559 7.4711 7.4763 7.5956 7.5983 8.1605 8.2189 8.7343 8.7748 8.9097 8.9312 9.3306 9.3574 9.4775 9.4858 13.0321 13.0455 14.0162 14.0195 14.1047 14.1077 15.0042 15.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -46.0580 -46.0580 -22.7685 -22.7676 -22.1320 -22.1306 -22.0917 -22.0913 -14.3784 -14.3783 -6.5238 -6.5206 -5.8858 -5.8787 -5.8064 -5.8040 -0.8879 -0.8793 0.9765 0.9845 1.1174 1.1267 7.3789 7.4079 7.6590 7.6896 7.9685 7.9792 8.3136 8.3384 8.5816 8.5835 9.1375 9.1409 9.2650 9.2843 9.6329 9.6445 9.8072 9.8377 12.8259 12.8351 13.0222 13.0313 13.1251 13.1424 14.8957 14.8977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 2749 PWs) bands (ev): -46.0577 -46.0577 -22.7720 -22.7709 -22.1313 -22.1298 -22.1018 -22.1009 -14.3530 -14.3528 -6.4846 -6.4802 -5.8689 -5.8615 -5.8015 -5.7971 -0.8869 -0.8841 0.9117 0.9139 1.2075 1.2106 7.1454 7.1594 7.6393 7.6556 7.7303 7.7464 8.2305 8.2529 8.2691 8.2979 8.6767 8.6953 9.3764 9.3844 9.6451 9.7016 9.7439 9.7933 13.0278 13.0551 13.1962 13.1989 13.2246 13.2361 15.6160 15.6225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 2750 PWs) bands (ev): -46.0572 -46.0572 -22.7792 -22.7780 -22.1302 -22.1286 -22.1209 -22.1199 -14.3011 -14.3010 -6.4925 -6.4877 -5.8335 -5.8266 -5.6908 -5.6852 -0.8888 -0.8614 0.8898 0.9191 1.2123 1.2375 6.6458 6.6510 7.2667 7.2707 7.5736 7.5957 7.7863 7.7964 7.9658 8.0277 8.4189 8.4360 9.3654 9.3713 9.5020 9.5199 9.6167 9.6377 13.1910 13.2111 13.7145 13.7187 13.8247 13.8295 15.6222 15.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1672-0.5041 ( 2750 PWs) bands (ev): -46.0569 -46.0569 -22.7828 -22.7818 -22.1301 -22.1299 -22.1291 -22.1278 -14.2746 -14.2746 -6.5309 -6.5267 -5.8151 -5.8091 -5.5920 -5.5884 -0.8843 -0.8435 0.9370 0.9609 1.1550 1.1835 6.3248 6.3265 7.1776 7.1791 7.3903 7.3968 7.6078 7.6079 7.9012 7.9478 8.4776 8.4851 9.3379 9.3552 9.3849 9.4025 9.4446 9.4924 13.2304 13.2498 14.0656 14.0656 14.1574 14.1583 15.5973 15.6053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2748 PWs) bands (ev): -46.0575 -46.0575 -22.7763 -22.7753 -22.1454 -22.1439 -22.0936 -22.0932 -14.3255 -14.3254 -6.5693 -6.5670 -5.8285 -5.8244 -5.7369 -5.7364 -0.8219 -0.8135 1.0434 1.0536 1.2058 1.2126 6.6929 6.7016 7.3646 7.3718 7.7416 7.7651 7.8127 7.8203 8.3013 8.3023 8.8484 8.8487 9.1839 9.1879 9.3639 9.3655 9.6255 9.6404 12.9629 12.9646 13.6829 13.6858 13.7148 13.7268 14.9931 14.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 2751 PWs) bands (ev): -46.0572 -46.0572 -22.7796 -22.7784 -22.1451 -22.1435 -22.1034 -22.1024 -14.3043 -14.3042 -6.4702 -6.4667 -5.7982 -5.7929 -5.7618 -5.7610 -0.8778 -0.8652 0.9030 0.9147 1.2261 1.2374 6.6239 6.6324 7.2087 7.2147 7.6148 7.6191 7.8280 7.8395 7.9982 8.0273 8.5333 8.5406 9.3729 9.3804 9.4582 9.4895 9.5986 9.6214 13.2098 13.2214 13.7380 13.7525 13.7662 13.7832 15.6021 15.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 2746 PWs) bands (ev): -46.0567 -46.0567 -22.7863 -22.7851 -22.1450 -22.1435 -22.1211 -22.1202 -14.2612 -14.2612 -6.3029 -6.2977 -5.8003 -5.7944 -5.7101 -5.7048 -0.9726 -0.9434 0.7584 0.7720 1.1017 1.1396 6.4646 6.4708 6.8870 6.9049 7.0990 7.1087 7.6605 7.6887 7.8800 7.9071 8.2064 8.2321 9.3375 9.3551 9.5463 9.5502 9.9603 9.9652 13.7470 13.7651 13.8829 13.8912 14.0980 14.1035 15.9909 15.9989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3338-0.5041 ( 2750 PWs) bands (ev): -46.0564 -46.0564 -22.7897 -22.7888 -22.1460 -22.1449 -22.1281 -22.1281 -14.2393 -14.2393 -6.2517 -6.2470 -5.7857 -5.7793 -5.6596 -5.6558 -1.0123 -0.9714 0.7319 0.7386 0.9933 1.0382 6.2395 6.2416 6.8346 6.8380 6.8585 6.8619 7.5596 7.5652 7.8502 7.8860 8.2026 8.2053 9.4035 9.4128 9.4943 9.5055 10.0658 10.0693 13.8384 13.8532 14.1606 14.1608 14.3434 14.3441 15.9994 16.0077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4995 0.0000 ( 2756 PWs) bands (ev): -46.0573 -46.0573 -22.7801 -22.7796 -22.1522 -22.1514 -22.0939 -22.0937 -14.2988 -14.2987 -6.6242 -6.6240 -5.7977 -5.7976 -5.6607 -5.6598 -0.7866 -0.7832 1.1055 1.1113 1.2190 1.2205 6.3327 6.3372 7.2789 7.2896 7.5301 7.5498 7.6123 7.6124 8.2331 8.2338 8.7287 8.7289 9.2391 9.2418 9.2840 9.2841 9.4056 9.4102 12.9992 12.9993 14.0301 14.0304 14.0659 14.0722 15.0023 15.0051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4995 0.1680 ( 2752 PWs) bands (ev): -46.0570 -46.0570 -22.7834 -22.7825 -22.1520 -22.1511 -22.1035 -22.1026 -14.2797 -14.2797 -6.5009 -6.4989 -5.7659 -5.7627 -5.6928 -5.6913 -0.8700 -0.8505 0.9485 0.9642 1.1706 1.1801 6.3099 6.3150 7.1317 7.1328 7.4835 7.4903 7.5818 7.5884 7.9288 7.9518 8.6339 8.6412 9.3162 9.3283 9.3737 9.3796 9.4394 9.4524 13.2532 13.2640 14.0671 14.0740 14.1079 14.1157 15.5792 15.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4995 0.3360 ( 2750 PWs) bands (ev): -46.0564 -46.0564 -22.7899 -22.7890 -22.1526 -22.1516 -22.1207 -22.1197 -14.2411 -14.2411 -6.2312 -6.2278 -5.7628 -5.7608 -5.7090 -5.7040 -1.0035 -0.9795 0.7331 0.7482 0.9990 1.0261 6.2440 6.2464 6.7548 6.7755 6.9330 6.9530 7.5863 7.6325 7.7864 7.8511 8.2327 8.2564 9.4086 9.4222 9.4622 9.4754 10.0718 10.0738 13.8608 13.8704 14.1630 14.1693 14.3139 14.3185 15.9844 15.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4995-0.5041 ( 2740 PWs) bands (ev): -46.0562 -46.0562 -22.7931 -22.7926 -22.1536 -22.1530 -22.1274 -22.1274 -14.2215 -14.2215 -6.0743 -6.0739 -5.7983 -5.7982 -5.6932 -5.6910 -1.0592 -1.0366 0.6644 0.6673 0.8889 0.9199 6.0994 6.0998 6.5743 6.5749 6.7534 6.7561 7.6518 7.6570 7.7995 7.8057 7.9970 7.9977 9.5335 9.5354 9.6177 9.6194 10.2720 10.2722 14.1856 14.1926 14.2026 14.2043 14.4988 14.4990 15.9813 15.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3329 0.0000 ( 2752 PWs) bands (ev): -46.0575 -46.0575 -22.7758 -22.7758 -22.1447 -22.1446 -22.0934 -22.0934 -14.3260 -14.3259 -6.5661 -6.5651 -5.8253 -5.8231 -5.7390 -5.7381 -0.8204 -0.8193 1.0492 1.0503 1.2005 1.2010 6.7219 6.7232 7.4807 7.4948 7.6407 7.6517 7.7745 7.7745 8.2953 8.2954 8.8186 8.8199 9.2563 9.2587 9.3571 9.3581 9.5977 9.6016 12.9795 12.9806 13.6879 13.6896 13.7416 13.7417 14.9980 14.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3329 0.1680 ( 2752 PWs) bands (ev): -46.0572 -46.0572 -22.7794 -22.7786 -22.1444 -22.1441 -22.1034 -22.1025 -14.3047 -14.3047 -6.4679 -6.4654 -5.7949 -5.7913 -5.7642 -5.7622 -0.8797 -0.8670 0.9011 0.9155 1.2206 1.2314 6.6522 6.6555 7.2622 7.2646 7.6020 7.6072 7.7508 7.7676 7.9996 8.0378 8.5315 8.5428 9.4039 9.4217 9.4455 9.4533 9.5857 9.5935 13.2187 13.2300 13.7394 13.7471 13.8070 13.8144 15.5980 15.6028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3329 0.3360 ( 2748 PWs) bands (ev): -46.0567 -46.0567 -22.7861 -22.7853 -22.1445 -22.1440 -22.1211 -22.1202 -14.2614 -14.2614 -6.3035 -6.2997 -5.7977 -5.7948 -5.7072 -5.7035 -0.9655 -0.9533 0.7591 0.7719 1.1094 1.1209 6.4885 6.4918 6.8922 6.9093 7.1030 7.1130 7.6717 7.7180 7.8697 7.9130 8.1915 8.2032 9.2758 9.2847 9.5552 9.5647 9.9610 9.9652 13.8047 13.8201 13.8884 13.8985 14.0900 14.0956 15.9693 15.9730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3329-0.5041 ( 2746 PWs) bands (ev): -46.0564 -46.0564 -22.7893 -22.7892 -22.1454 -22.1454 -22.1281 -22.1281 -14.2394 -14.2394 -6.2544 -6.2517 -5.7816 -5.7787 -5.6549 -5.6547 -0.9945 -0.9916 0.7376 0.7382 1.0064 1.0094 6.2483 6.2497 6.8509 6.8520 6.8694 6.8747 7.5971 7.5987 7.8555 7.8668 8.1681 8.1714 9.3421 9.3444 9.4939 9.5017 10.0694 10.0710 13.9106 13.9115 14.1668 14.1710 14.3330 14.3352 15.9759 15.9764 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 = 0.1667-0.1662-0.0000 ( 2753 PWs) bands (ev): -46.0580 -46.0580 -22.7680 -22.7680 -22.1312 -22.1312 -22.0915 -22.0915 -14.3788 -14.3788 -6.5197 -6.5197 -5.8812 -5.8812 -5.8060 -5.8060 -0.8859 -0.8859 0.9802 0.9802 1.1161 1.1161 7.4091 7.4091 7.7435 7.7435 7.9821 7.9821 8.2322 8.2322 8.5759 8.5759 9.1840 9.1840 9.2595 9.2595 9.6261 9.6261 9.7855 9.7855 12.9234 12.9234 12.9556 12.9556 13.1777 13.1777 14.9049 14.9049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1662 0.1680 ( 2748 PWs) bands (ev): -46.0577 -46.0577 -22.7718 -22.7711 -22.1305 -22.1305 -22.1017 -22.1009 -14.3533 -14.3533 -6.4822 -6.4797 -5.8645 -5.8641 -5.8006 -5.7977 -0.8878 -0.8874 0.9111 0.9112 1.2039 1.2065 7.1695 7.1778 7.6834 7.6852 7.7401 7.7438 8.2201 8.2306 8.2689 8.2711 8.6580 8.6700 9.4126 9.4174 9.6268 9.6380 9.7305 9.7332 13.0846 13.1057 13.1907 13.1925 13.2499 13.2614 15.6182 15.6247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1662 0.3360 ( 2754 PWs) bands (ev): -46.0572 -46.0572 -22.7789 -22.7782 -22.1294 -22.1293 -22.1209 -22.1200 -14.3013 -14.3012 -6.4928 -6.4903 -5.8289 -5.8287 -5.6875 -5.6842 -0.8771 -0.8770 0.9025 0.9027 1.2204 1.2237 6.6562 6.6626 7.2647 7.2660 7.6084 7.6085 7.8297 7.8413 7.9929 7.9989 8.4245 8.4283 9.2779 9.2798 9.4954 9.4989 9.6007 9.6043 13.3075 13.3134 13.7362 13.7404 13.7917 13.7971 15.5846 15.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1662-0.5041 ( 2754 PWs) bands (ev): -46.0569 -46.0569 -22.7823 -22.7823 -22.1299 -22.1299 -22.1286 -22.1286 -14.2748 -14.2748 -6.5314 -6.5314 -5.8107 -5.8107 -5.5872 -5.5872 -0.8659 -0.8659 0.9490 0.9490 1.1645 1.1645 6.3280 6.3280 7.1999 7.1999 7.4794 7.4794 7.5601 7.5601 7.9136 7.9136 8.5475 8.5475 9.1651 9.1651 9.4037 9.4037 9.4603 9.4603 13.3533 13.3533 14.0760 14.0760 14.1456 14.1456 15.5554 15.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2753 PWs) bands (ev): -46.0577 -46.0577 -22.7725 -22.7721 -22.1402 -22.1396 -22.0905 -22.0903 -14.3466 -14.3465 -6.6694 -6.6680 -5.8223 -5.8216 -5.7067 -5.7052 -0.8138 -0.8088 1.0824 1.0832 1.2005 1.2098 6.7738 6.7779 7.7461 7.7466 7.7924 7.7936 8.2960 8.3313 8.5293 8.5359 8.6791 8.6867 8.8147 8.8411 9.5840 9.5867 9.6858 9.6928 12.5636 12.5650 13.6674 13.6722 13.6917 13.6984 14.5965 14.6003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 2754 PWs) bands (ev): -46.0575 -46.0575 -22.7760 -22.7752 -22.1404 -22.1396 -22.0999 -22.0990 -14.3243 -14.3242 -6.5759 -6.5730 -5.7966 -5.7924 -5.7533 -5.7490 -0.8298 -0.8171 1.0317 1.0497 1.1975 1.2075 6.7008 6.7084 7.4466 7.4639 7.7316 7.7786 7.7888 7.8248 8.2022 8.2441 8.7078 8.7212 9.1194 9.1472 9.4880 9.5108 9.6621 9.6934 12.9027 12.9184 13.6775 13.6952 13.7239 13.7430 14.9981 15.0050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 2737 PWs) bands (ev): -46.0569 -46.0569 -22.7828 -22.7819 -22.1422 -22.1413 -22.1157 -22.1148 -14.2789 -14.2788 -6.4213 -6.4169 -5.8254 -5.8210 -5.7160 -5.7114 -0.8517 -0.8354 0.9684 0.9842 1.1733 1.2040 6.4977 6.5033 6.8288 6.8345 7.0675 7.0794 7.7049 7.7204 7.9006 7.9087 8.7127 8.7177 9.1367 9.1514 9.3460 9.3565 9.9972 9.9988 13.6061 13.6263 13.7604 13.7672 14.0325 14.0386 15.2269 15.2352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0010-0.5041 ( 2744 PWs) bands (ev): -46.0566 -46.0566 -22.7862 -22.7858 -22.1446 -22.1443 -22.1213 -22.1211 -14.2557 -14.2557 -6.3774 -6.3735 -5.8207 -5.8158 -5.6750 -5.6733 -0.8602 -0.8422 0.9384 0.9392 1.1822 1.2054 6.2498 6.2517 6.5933 6.5946 6.8451 6.8467 7.5603 7.5617 7.8481 7.8735 8.7560 8.7579 9.1629 9.1815 9.2927 9.2991 10.0798 10.0812 13.7132 13.7254 14.0539 14.0566 14.2807 14.2821 15.2389 15.2457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1676-0.0000 ( 2748 PWs) bands (ev): -46.0575 -46.0575 -22.7763 -22.7753 -22.1454 -22.1439 -22.0936 -22.0932 -14.3255 -14.3254 -6.5693 -6.5670 -5.8286 -5.8244 -5.7368 -5.7364 -0.8219 -0.8135 1.0434 1.0536 1.2058 1.2126 6.6929 6.7016 7.3646 7.3718 7.7416 7.7651 7.8127 7.8203 8.3014 8.3023 8.8484 8.8487 9.1839 9.1879 9.3639 9.3654 9.6255 9.6404 12.9628 12.9646 13.6829 13.6858 13.7148 13.7268 14.9931 14.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1676 0.1680 ( 2751 PWs) bands (ev): -46.0572 -46.0572 -22.7796 -22.7784 -22.1451 -22.1435 -22.1034 -22.1024 -14.3043 -14.3042 -6.4702 -6.4667 -5.7982 -5.7929 -5.7618 -5.7610 -0.8778 -0.8652 0.9030 0.9147 1.2261 1.2374 6.6240 6.6324 7.2087 7.2147 7.6148 7.6191 7.8280 7.8395 7.9982 8.0273 8.5333 8.5406 9.3729 9.3804 9.4582 9.4895 9.5986 9.6214 13.2098 13.2214 13.7380 13.7525 13.7663 13.7832 15.6021 15.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1676 0.3360 ( 2746 PWs) bands (ev): -46.0567 -46.0567 -22.7863 -22.7851 -22.1450 -22.1435 -22.1211 -22.1202 -14.2612 -14.2612 -6.3029 -6.2977 -5.8003 -5.7944 -5.7101 -5.7048 -0.9726 -0.9434 0.7584 0.7720 1.1017 1.1396 6.4646 6.4708 6.8870 6.9049 7.0990 7.1087 7.6605 7.6887 7.8800 7.9071 8.2064 8.2321 9.3375 9.3551 9.5463 9.5502 9.9603 9.9652 13.7470 13.7651 13.8829 13.8912 14.0980 14.1035 15.9909 15.9989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1676-0.5041 ( 2750 PWs) bands (ev): -46.0564 -46.0564 -22.7897 -22.7888 -22.1460 -22.1449 -22.1281 -22.1281 -14.2393 -14.2393 -6.2517 -6.2470 -5.7857 -5.7793 -5.6596 -5.6558 -1.0123 -0.9714 0.7319 0.7386 0.9933 1.0382 6.2395 6.2416 6.8346 6.8380 6.8585 6.8620 7.5596 7.5652 7.8502 7.8860 8.2025 8.2053 9.4035 9.4128 9.4943 9.5055 10.0658 10.0693 13.8384 13.8532 14.1606 14.1608 14.3434 14.3441 15.9994 16.0077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3343-0.0000 ( 2734 PWs) bands (ev): -46.0570 -46.0570 -22.7835 -22.7825 -22.1567 -22.1551 -22.0975 -22.0971 -14.2832 -14.2831 -6.3889 -6.3856 -5.8632 -5.8554 -5.7423 -5.7392 -0.8337 -0.8252 0.9882 1.0086 1.1987 1.2030 6.4893 6.4971 6.7065 6.7093 7.1597 7.1749 7.7273 7.7291 7.9119 7.9132 8.9812 8.9915 9.0087 9.0106 9.3670 9.3821 9.9121 9.9139 13.6376 13.6434 13.7536 13.7595 14.0142 14.0230 15.2702 15.2708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3343 0.1680 ( 2743 PWs) bands (ev): -46.0567 -46.0567 -22.7867 -22.7855 -22.1560 -22.1544 -22.1076 -22.1066 -14.2642 -14.2641 -6.2740 -6.2698 -5.8289 -5.8223 -5.7289 -5.7273 -0.9594 -0.9393 0.7680 0.7903 1.1172 1.1349 6.4645 6.4704 6.7923 6.8154 7.1746 7.1803 7.6603 7.7394 7.8676 7.9443 8.2593 8.2768 9.3464 9.3528 9.6063 9.6202 9.8637 9.8723 13.7794 13.7938 13.8609 13.8750 14.0765 14.0853 16.0476 16.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3343 0.3360 ( 2745 PWs) bands (ev): -46.0562 -46.0562 -22.7932 -22.7919 -22.1547 -22.1530 -22.1268 -22.1257 -14.2257 -14.2257 -6.0607 -6.0547 -5.7591 -5.7526 -5.6799 -5.6754 -1.1759 -1.1431 0.4973 0.4996 0.8058 0.8467 6.4013 6.4027 6.9210 6.9340 6.9628 6.9699 7.3782 7.3809 7.7855 7.8175 7.9897 7.9913 9.7369 9.7557 9.7974 9.8102 9.9912 9.9946 14.1280 14.1424 14.2062 14.2164 14.2539 14.2581 17.1165 17.1275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3343-0.5041 ( 2746 PWs) bands (ev): -46.0559 -46.0559 -22.7965 -22.7955 -22.1540 -22.1523 -22.1359 -22.1354 -14.2062 -14.2062 -5.9786 -5.9739 -5.7214 -5.7151 -5.6253 -5.6208 -1.2722 -1.2296 0.4107 0.4176 0.6051 0.6474 6.1844 6.1863 6.7967 6.7976 6.9951 6.9956 7.2788 7.3104 7.7962 7.8539 8.0252 8.0253 9.7323 9.7335 9.9708 9.9838 10.1174 10.1202 14.2457 14.2551 14.3958 14.3965 14.4873 14.4883 16.9729 16.9896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 2754 PWs) bands (ev): -46.0568 -46.0568 -22.7871 -22.7866 -22.1626 -22.1618 -22.0986 -22.0984 -14.2619 -14.2619 -6.3309 -6.3299 -5.8027 -5.7979 -5.7791 -5.7760 -0.8370 -0.8330 0.9617 0.9726 1.2033 1.2067 6.2515 6.2537 6.5378 6.5381 6.8728 6.8784 7.6178 7.6179 7.8231 7.8236 8.8565 8.8568 9.2029 9.2307 9.3442 9.3777 9.9787 9.9817 13.7123 13.7123 14.0444 14.0445 14.2514 14.2551 15.3230 15.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 2756 PWs) bands (ev): -46.0565 -46.0565 -22.7904 -22.7894 -22.1619 -22.1611 -22.1088 -22.1078 -14.2440 -14.2440 -6.2055 -6.2040 -5.7698 -5.7634 -5.7515 -5.7453 -0.9934 -0.9684 0.7520 0.7654 1.0037 1.0308 6.2536 6.2554 6.7394 6.7573 6.9162 6.9328 7.5854 7.6274 7.8223 7.8836 8.2469 8.2720 9.4575 9.4713 9.5347 9.5501 9.9675 9.9705 13.8568 13.8646 14.1384 14.1441 14.3131 14.3169 16.0862 16.0925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 2758 PWs) bands (ev): -46.0560 -46.0560 -22.7967 -22.7957 -22.1607 -22.1598 -22.1278 -22.1268 -14.2078 -14.2078 -5.9442 -5.9416 -5.7299 -5.7276 -5.6574 -5.6547 -1.2622 -1.2341 0.4191 0.4307 0.6050 0.6387 6.1999 6.2024 6.8038 6.8152 6.9719 6.9754 7.2839 7.3006 7.8147 7.8453 8.0435 8.0464 9.8069 9.8083 9.9194 9.9275 10.0945 10.0969 14.2467 14.2529 14.4197 14.4276 14.4395 14.4494 17.0510 17.0607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4990-0.5041 ( 2742 PWs) bands (ev): -46.0557 -46.0557 -22.7997 -22.7992 -22.1601 -22.1593 -22.1366 -22.1363 -14.1895 -14.1895 -5.8079 -5.8073 -5.7105 -5.7102 -5.6068 -5.6039 -1.3814 -1.3588 0.3094 0.3165 0.3772 0.4095 6.0545 6.0549 6.5796 6.5798 6.9226 6.9241 7.4451 7.4658 7.8506 7.8783 8.0185 8.0209 9.9519 9.9519 10.0393 10.0419 10.3071 10.3085 14.4828 14.4860 14.4917 14.4947 14.6261 14.6268 16.8743 16.8878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3324-0.0000 ( 2740 PWs) bands (ev): -46.0570 -46.0570 -22.7830 -22.7830 -22.1559 -22.1559 -22.0973 -22.0973 -14.2836 -14.2836 -6.3844 -6.3844 -5.8546 -5.8546 -5.7454 -5.7454 -0.8319 -0.8319 0.9957 0.9957 1.1964 1.1964 6.5271 6.5271 6.8773 6.8773 6.9539 6.9539 7.7441 7.7441 7.8946 7.8946 8.9601 8.9601 9.0045 9.0045 9.4259 9.4259 9.9074 9.9074 13.6801 13.6801 13.7343 13.7343 14.0231 14.0231 15.2825 15.2825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3324 0.1680 ( 2743 PWs) bands (ev): -46.0567 -46.0567 -22.7865 -22.7857 -22.1552 -22.1552 -22.1076 -22.1067 -14.2646 -14.2646 -6.2706 -6.2691 -5.8213 -5.8212 -5.7324 -5.7318 -0.9609 -0.9423 0.7763 0.7766 1.1113 1.1353 6.5049 6.5088 6.9432 6.9442 6.9959 7.0082 7.6796 7.6920 7.8836 7.8860 8.2744 8.2946 9.3536 9.3650 9.6230 9.6232 9.8627 9.8632 13.7760 13.7854 13.8791 13.8805 14.0944 14.0967 16.0604 16.0660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3324 0.3360 ( 2750 PWs) bands (ev): -46.0562 -46.0562 -22.7930 -22.7922 -22.1538 -22.1538 -22.1268 -22.1258 -14.2259 -14.2259 -6.0616 -6.0583 -5.7519 -5.7515 -5.6787 -5.6767 -1.1700 -1.1521 0.4968 0.4979 0.8134 0.8335 6.4445 6.4457 6.9348 6.9368 6.9523 6.9591 7.3434 7.3452 7.7894 7.8088 7.9887 7.9920 9.7147 9.7157 9.8035 9.8071 10.0057 10.0068 14.1480 14.1585 14.2285 14.2316 14.2409 14.2454 17.1084 17.1127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3324-0.5041 ( 2742 PWs) bands (ev): -46.0559 -46.0559 -22.7959 -22.7959 -22.1531 -22.1531 -22.1356 -22.1356 -14.2063 -14.2063 -5.9825 -5.9825 -5.7137 -5.7137 -5.6199 -5.6199 -1.2522 -1.2522 0.4163 0.4163 0.6204 0.6204 6.2046 6.2046 6.8503 6.8503 6.9360 6.9360 7.3126 7.3126 7.8124 7.8124 8.0180 8.0180 9.6935 9.6935 9.9807 9.9807 10.1216 10.1216 14.2792 14.2792 14.4077 14.4077 14.4764 14.4764 16.9833 16.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1657-0.0000 ( 2752 PWs) bands (ev): -46.0575 -46.0575 -22.7758 -22.7758 -22.1447 -22.1446 -22.0934 -22.0934 -14.3260 -14.3259 -6.5661 -6.5651 -5.8253 -5.8231 -5.7390 -5.7381 -0.8204 -0.8193 1.0492 1.0503 1.2005 1.2010 6.7219 6.7232 7.4807 7.4948 7.6407 7.6517 7.7744 7.7745 8.2954 8.2954 8.8186 8.8199 9.2563 9.2587 9.3571 9.3581 9.5977 9.6016 12.9794 12.9806 13.6879 13.6896 13.7416 13.7417 14.9980 14.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1657 0.1680 ( 2752 PWs) bands (ev): -46.0572 -46.0572 -22.7794 -22.7786 -22.1444 -22.1441 -22.1034 -22.1025 -14.3047 -14.3047 -6.4679 -6.4655 -5.7949 -5.7913 -5.7642 -5.7622 -0.8797 -0.8670 0.9011 0.9155 1.2206 1.2314 6.6522 6.6555 7.2622 7.2646 7.6020 7.6072 7.7508 7.7676 7.9996 8.0378 8.5315 8.5428 9.4039 9.4217 9.4455 9.4533 9.5857 9.5935 13.2187 13.2300 13.7394 13.7471 13.8070 13.8144 15.5980 15.6028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1657 0.3360 ( 2748 PWs) bands (ev): -46.0567 -46.0567 -22.7861 -22.7853 -22.1445 -22.1440 -22.1211 -22.1202 -14.2614 -14.2614 -6.3036 -6.2997 -5.7977 -5.7948 -5.7072 -5.7035 -0.9655 -0.9533 0.7591 0.7719 1.1094 1.1209 6.4885 6.4919 6.8922 6.9094 7.1030 7.1130 7.6717 7.7180 7.8697 7.9130 8.1915 8.2032 9.2758 9.2847 9.5552 9.5647 9.9610 9.9652 13.8047 13.8201 13.8884 13.8985 14.0900 14.0956 15.9693 15.9730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1657-0.5041 ( 2746 PWs) bands (ev): -46.0564 -46.0564 -22.7893 -22.7892 -22.1454 -22.1454 -22.1281 -22.1281 -14.2394 -14.2394 -6.2544 -6.2517 -5.7816 -5.7787 -5.6549 -5.6547 -0.9945 -0.9916 0.7376 0.7382 1.0064 1.0094 6.2483 6.2497 6.8510 6.8520 6.8694 6.8747 7.5971 7.5987 7.8555 7.8668 8.1681 8.1714 9.3421 9.3444 9.4939 9.5016 10.0694 10.0710 13.9106 13.9115 14.1668 14.1710 14.3330 14.3352 15.9759 15.9764 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 =-0.5000-0.0015 0.0000 ( 2750 PWs) bands (ev): -46.0575 -46.0575 -22.7764 -22.7764 -22.1474 -22.1474 -22.0904 -22.0904 -14.3169 -14.3169 -6.7518 -6.7518 -5.8125 -5.8125 -5.6007 -5.6007 -0.7608 -0.7608 1.1315 1.1315 1.2957 1.2957 6.3726 6.3726 7.6077 7.6077 7.6318 7.6318 8.1468 8.1468 8.4455 8.4455 8.4740 8.4740 8.6485 8.6485 9.4898 9.4898 9.5859 9.5859 12.5989 12.5989 14.0237 14.0237 14.0577 14.0577 14.5890 14.5890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 2754 PWs) bands (ev): -46.0572 -46.0572 -22.7800 -22.7793 -22.1479 -22.1474 -22.0996 -22.0987 -14.2973 -14.2973 -6.6294 -6.6272 -5.7856 -5.7822 -5.6600 -5.6584 -0.7999 -0.7808 1.0869 1.1160 1.2091 1.2147 6.3290 6.3336 7.3215 7.3379 7.5472 7.5724 7.6441 7.6479 8.0856 8.1420 8.7049 8.7424 9.0013 9.0264 9.4606 9.4681 9.4809 9.5124 12.9339 12.9489 14.0273 14.0454 14.0602 14.0786 14.9892 14.9952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 2738 PWs) bands (ev): -46.0567 -46.0567 -22.7866 -22.7858 -22.1501 -22.1493 -22.1151 -22.1141 -14.2575 -14.2575 -6.3594 -6.3558 -5.7808 -5.7783 -5.7414 -5.7363 -0.8599 -0.8420 0.9340 0.9472 1.1840 1.2031 6.2411 6.2433 6.5681 6.5691 6.8917 6.8984 7.6481 7.6513 7.7423 7.7633 8.7906 8.7940 9.1566 9.1770 9.3260 9.3480 10.0777 10.0811 13.6748 13.6882 14.0700 14.0740 14.2573 14.2623 15.2364 15.2435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0015-0.5041 ( 2732 PWs) bands (ev): -46.0564 -46.0564 -22.7896 -22.7896 -22.1521 -22.1521 -22.1207 -22.1207 -14.2373 -14.2373 -6.2010 -6.2010 -5.8401 -5.8401 -5.7328 -5.7328 -0.8811 -0.8811 0.8544 0.8544 1.2125 1.2125 6.0991 6.0991 6.3116 6.3116 6.5734 6.5734 7.5509 7.5509 7.6755 7.6755 8.6450 8.6450 9.3542 9.3542 9.4934 9.4934 10.2548 10.2548 14.0607 14.0607 14.0838 14.0838 14.4390 14.4390 15.2450 15.2450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1652 0.0000 ( 2756 PWs) bands (ev): -46.0573 -46.0573 -22.7801 -22.7796 -22.1522 -22.1514 -22.0939 -22.0937 -14.2988 -14.2987 -6.6242 -6.6240 -5.7977 -5.7976 -5.6606 -5.6598 -0.7866 -0.7832 1.1055 1.1113 1.2190 1.2205 6.3328 6.3372 7.2789 7.2896 7.5301 7.5498 7.6123 7.6124 8.2331 8.2338 8.7287 8.7289 9.2391 9.2418 9.2840 9.2841 9.4056 9.4102 12.9992 12.9993 14.0302 14.0304 14.0659 14.0722 15.0023 15.0051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1652 0.1680 ( 2752 PWs) bands (ev): -46.0570 -46.0570 -22.7834 -22.7825 -22.1520 -22.1511 -22.1035 -22.1026 -14.2797 -14.2797 -6.5009 -6.4989 -5.7659 -5.7628 -5.6928 -5.6913 -0.8700 -0.8505 0.9485 0.9642 1.1706 1.1801 6.3099 6.3151 7.1317 7.1328 7.4835 7.4903 7.5818 7.5884 7.9288 7.9518 8.6339 8.6412 9.3162 9.3283 9.3737 9.3796 9.4394 9.4524 13.2532 13.2640 14.0671 14.0740 14.1080 14.1157 15.5792 15.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1652 0.3360 ( 2750 PWs) bands (ev): -46.0564 -46.0564 -22.7899 -22.7890 -22.1526 -22.1516 -22.1207 -22.1197 -14.2411 -14.2411 -6.2312 -6.2278 -5.7628 -5.7607 -5.7090 -5.7040 -1.0035 -0.9795 0.7331 0.7482 0.9990 1.0261 6.2440 6.2464 6.7548 6.7755 6.9330 6.9530 7.5863 7.6325 7.7864 7.8511 8.2327 8.2564 9.4085 9.4222 9.4622 9.4754 10.0718 10.0738 13.8608 13.8704 14.1630 14.1693 14.3139 14.3185 15.9844 15.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1652-0.5041 ( 2740 PWs) bands (ev): -46.0562 -46.0562 -22.7931 -22.7926 -22.1536 -22.1530 -22.1274 -22.1274 -14.2215 -14.2215 -6.0744 -6.0739 -5.7983 -5.7982 -5.6932 -5.6910 -1.0592 -1.0366 0.6644 0.6673 0.8889 0.9199 6.0994 6.0998 6.5743 6.5750 6.7535 6.7561 7.6519 7.6570 7.7995 7.8057 7.9969 7.9977 9.5335 9.5354 9.6177 9.6194 10.2720 10.2722 14.1856 14.1926 14.2026 14.2043 14.4988 14.4990 15.9813 15.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319 0.0000 ( 2754 PWs) bands (ev): -46.0568 -46.0568 -22.7871 -22.7866 -22.1626 -22.1618 -22.0986 -22.0984 -14.2619 -14.2619 -6.3309 -6.3299 -5.8027 -5.7980 -5.7791 -5.7760 -0.8370 -0.8330 0.9617 0.9726 1.2033 1.2067 6.2515 6.2537 6.5378 6.5381 6.8728 6.8784 7.6177 7.6179 7.8231 7.8236 8.8565 8.8568 9.2029 9.2307 9.3442 9.3777 9.9787 9.9817 13.7123 13.7123 14.0445 14.0445 14.2514 14.2551 15.3230 15.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319 0.1680 ( 2756 PWs) bands (ev): -46.0565 -46.0565 -22.7904 -22.7894 -22.1619 -22.1611 -22.1088 -22.1078 -14.2440 -14.2440 -6.2055 -6.2040 -5.7697 -5.7633 -5.7516 -5.7454 -0.9934 -0.9684 0.7520 0.7654 1.0037 1.0308 6.2536 6.2554 6.7394 6.7573 6.9162 6.9328 7.5854 7.6274 7.8223 7.8836 8.2469 8.2720 9.4575 9.4713 9.5347 9.5501 9.9675 9.9705 13.8568 13.8646 14.1384 14.1441 14.3131 14.3169 16.0862 16.0925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319 0.3360 ( 2758 PWs) bands (ev): -46.0560 -46.0560 -22.7967 -22.7957 -22.1607 -22.1598 -22.1278 -22.1268 -14.2078 -14.2078 -5.9442 -5.9416 -5.7299 -5.7276 -5.6574 -5.6547 -1.2622 -1.2341 0.4191 0.4307 0.6050 0.6387 6.2000 6.2024 6.8038 6.8152 6.9719 6.9754 7.2839 7.3006 7.8147 7.8453 8.0435 8.0464 9.8069 9.8083 9.9194 9.9275 10.0945 10.0969 14.2467 14.2529 14.4197 14.4276 14.4395 14.4494 17.0510 17.0607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3319-0.5041 ( 2742 PWs) bands (ev): -46.0557 -46.0557 -22.7997 -22.7992 -22.1601 -22.1593 -22.1366 -22.1363 -14.1895 -14.1895 -5.8080 -5.8073 -5.7105 -5.7102 -5.6068 -5.6039 -1.3814 -1.3588 0.3094 0.3165 0.3772 0.4095 6.0545 6.0550 6.5796 6.5799 6.9226 6.9241 7.4451 7.4659 7.8506 7.8783 8.0185 8.0208 9.9519 9.9519 10.0393 10.0419 10.3071 10.3085 14.4828 14.4860 14.4917 14.4947 14.6261 14.6268 16.8743 16.8878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 2728 PWs) bands (ev): -46.0565 -46.0565 -22.7904 -22.7904 -22.1678 -22.1678 -22.0999 -22.0999 -14.2431 -14.2431 -6.1324 -6.1324 -5.8520 -5.8520 -5.8327 -5.8327 -0.8604 -0.8604 0.8892 0.8892 1.2248 1.2248 6.1174 6.1174 6.2860 6.2860 6.5600 6.5600 7.6215 7.6215 7.6269 7.6269 8.6966 8.6966 9.4190 9.4190 9.5598 9.5598 10.1449 10.1449 14.0381 14.0381 14.0609 14.0609 14.4154 14.4154 15.3759 15.3759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 2740 PWs) bands (ev): -46.0563 -46.0563 -22.7938 -22.7930 -22.1672 -22.1672 -22.1103 -22.1094 -14.2259 -14.2259 -5.9979 -5.9968 -5.8079 -5.8045 -5.7944 -5.7942 -1.0474 -1.0176 0.6975 0.6979 0.8855 0.9225 6.1183 6.1208 6.5584 6.5594 6.7342 6.7361 7.6666 7.6787 7.7726 7.7753 8.0652 8.0656 9.6078 9.6096 9.6814 9.6834 10.1627 10.1631 14.1370 14.1456 14.1935 14.1948 14.4796 14.4807 16.1220 16.1289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 2752 PWs) bands (ev): -46.0557 -46.0557 -22.8001 -22.7993 -22.1659 -22.1658 -22.1296 -22.1286 -14.1910 -14.1910 -5.7276 -5.7226 -5.7126 -5.7058 -5.7012 -5.7005 -1.3799 -1.3503 0.3346 0.3389 0.3639 0.3929 6.0673 6.0682 6.5617 6.5622 6.9341 6.9358 7.4350 7.4630 7.8515 7.8878 8.0292 8.0327 10.0533 10.0541 10.0590 10.0607 10.2002 10.2037 14.4370 14.4419 14.5210 14.5216 14.6082 14.6099 16.9779 17.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5015-0.5041 ( 2800 PWs) bands (ev): -46.0555 -46.0555 -22.8032 -22.8032 -22.1653 -22.1653 -22.1388 -22.1388 -14.1733 -14.1733 -5.6763 -5.6763 -5.6553 -5.6553 -5.5585 -5.5585 -1.5266 -1.5266 0.1422 0.1422 0.1758 0.1758 5.9386 5.9386 6.5644 6.5644 6.5892 6.5892 7.6162 7.6162 8.0695 8.0695 8.0831 8.0831 10.2142 10.2142 10.3161 10.3161 10.3321 10.3321 14.6338 14.6338 14.6699 14.6699 14.7155 14.7155 16.9333 16.9333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2259 ev ! total energy = -280.45507152 Ry Harris-Foulkes estimate = -280.45507152 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -73.21158855 Ry hartree contribution = 60.75896569 Ry xc contribution = -61.50124810 Ry ewald contribution = -206.50120055 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file BaTiO3.save init_run : 7.25s CPU 19.44s WALL ( 1 calls) electrons : 271.63s CPU 275.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.80s CPU 4.95s WALL ( 1 calls) potinit : 0.37s CPU 1.63s WALL ( 1 calls) Called by electrons: c_bands : 230.81s CPU 232.59s WALL ( 20 calls) sum_band : 35.13s CPU 35.68s WALL ( 20 calls) v_of_rho : 0.36s CPU 1.18s WALL ( 21 calls) v_h : 0.04s CPU 0.13s WALL ( 21 calls) v_xc : 0.31s CPU 0.83s WALL ( 21 calls) newd : 5.13s CPU 5.20s WALL ( 21 calls) mix_rho : 0.42s CPU 1.25s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.74s WALL ( 3280 calls) cegterg : 222.52s CPU 224.13s WALL ( 1600 calls) Called by sum_band: sum_band:bec : 3.44s CPU 4.04s WALL ( 1600 calls) addusdens : 2.33s CPU 2.34s WALL ( 20 calls) Called by *egterg: h_psi : 111.86s CPU 115.23s WALL ( 6010 calls) s_psi : 12.30s CPU 12.50s WALL ( 6010 calls) g_psi : 0.15s CPU 0.23s WALL ( 4330 calls) cdiaghg : 59.02s CPU 58.41s WALL ( 5930 calls) cegterg:over : 17.32s CPU 16.11s WALL ( 4330 calls) cegterg:upda : 1.37s CPU 2.63s WALL ( 4330 calls) cegterg:last : 0.76s CPU 1.36s WALL ( 1600 calls) Called by h_psi: h_psi:vloc : 86.94s CPU 89.36s WALL ( 6010 calls) h_psi:vnl : 24.77s CPU 25.52s WALL ( 6010 calls) add_vuspsi : 7.27s CPU 9.11s WALL ( 6010 calls) General routines calbec : 24.51s CPU 22.86s WALL ( 7610 calls) fft : 0.74s CPU 1.32s WALL ( 635 calls) ffts : 0.07s CPU 0.13s WALL ( 164 calls) fftw : 98.75s CPU 99.99s WALL ( 892864 calls) interpolate : 0.28s CPU 0.34s WALL ( 164 calls) Parallel routines fft_scatter : 71.63s CPU 71.75s WALL ( 893663 calls) PWSCF : 4m52.07s CPU 5m33.86s WALL This run was terminated on: 16: 1: 4 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=