Program PWSCF v.5.1.1 starts on 11Oct2015 at 15:59:19 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 2104 449 76 Max 55 20 7 2113 466 80 Sum 2625 949 293 101193 22019 3727 bravais-lattice index = 14 lattice parameter (alat) = 7.5939 a.u. unit-cell volume = 434.0272 (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)= 7.593916 celldm(2)= 1.000000 celldm(3)= 0.991109 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.003009 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.003009 0.999995 0.000000 ) a(3) = ( 0.000000 0.000000 0.991109 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.003009 -0.000000 ) b(2) = ( 0.000000 1.000005 -0.000000 ) b(3) = ( 0.000000 0.000000 1.008971 ) 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 0.1681618), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3363235), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5044853), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666674 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666674 0.1681618), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666674 0.3363235), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666674 -0.5044853), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333348 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333348 0.1681618), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333348 0.3363235), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333348 -0.5044853), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000023 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000023 0.1681618), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000023 0.3363235), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000023 -0.5044853), wk = 0.0046296 k( 17) = ( 0.1666667 0.0005015 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0005015 0.1681618), wk = 0.0185185 k( 19) = ( 0.1666667 0.0005015 0.3363235), wk = 0.0185185 k( 20) = ( 0.1666667 0.0005015 -0.5044853), wk = 0.0092593 k( 21) = ( 0.1666667 0.1671689 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1671689 0.1681618), wk = 0.0185185 k( 23) = ( 0.1666667 0.1671689 0.3363235), wk = 0.0185185 k( 24) = ( 0.1666667 0.1671689 -0.5044853), wk = 0.0092593 k( 25) = ( 0.1666667 0.3338363 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3338363 0.1681618), wk = 0.0185185 k( 27) = ( 0.1666667 0.3338363 0.3363235), wk = 0.0185185 k( 28) = ( 0.1666667 0.3338363 -0.5044853), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4995008 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4995008 0.1681618), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4995008 0.3363235), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4995008 -0.5044853), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3328333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3328333 0.1681618), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3328333 0.3363235), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3328333 -0.5044853), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1661659 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1661659 0.1681618), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1661659 0.3363235), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1661659 -0.5044853), wk = 0.0092593 k( 41) = ( 0.3333333 0.0010030 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0010030 0.1681618), wk = 0.0185185 k( 43) = ( 0.3333333 0.0010030 0.3363235), wk = 0.0185185 k( 44) = ( 0.3333333 0.0010030 -0.5044853), wk = 0.0092593 k( 45) = ( 0.3333333 0.1676704 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1676704 0.1681618), wk = 0.0185185 k( 47) = ( 0.3333333 0.1676704 0.3363235), wk = 0.0185185 k( 48) = ( 0.3333333 0.1676704 -0.5044853), wk = 0.0092593 k( 49) = ( 0.3333333 0.3343378 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3343378 0.1681618), wk = 0.0185185 k( 51) = ( 0.3333333 0.3343378 0.3363235), wk = 0.0185185 k( 52) = ( 0.3333333 0.3343378 -0.5044853), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4989993 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4989993 0.1681618), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4989993 0.3363235), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4989993 -0.5044853), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3323319 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3323319 0.1681618), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3323319 0.3363235), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3323319 -0.5044853), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1656644 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1656644 0.1681618), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1656644 0.3363235), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1656644 -0.5044853), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0015045 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0015045 0.1681618), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0015045 0.3363235), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0015045 -0.5044853), wk = 0.0046296 k( 69) = ( -0.5000000 0.1651629 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1651629 0.1681618), wk = 0.0185185 k( 71) = ( -0.5000000 0.1651629 0.3363235), wk = 0.0185185 k( 72) = ( -0.5000000 0.1651629 -0.5044853), wk = 0.0092593 k( 73) = ( -0.5000000 0.3318304 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3318304 0.1681618), wk = 0.0185185 k( 75) = ( -0.5000000 0.3318304 0.3363235), wk = 0.0185185 k( 76) = ( -0.5000000 0.3318304 -0.5044853), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5015067 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5015067 0.1681618), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5015067 0.3363235), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5015067 -0.5044853), 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: 101193 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22019 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 ( 2106) G-vector shells 0.01 Mb ( 1001) 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 44.1 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 58.7 secs total energy = -279.79607308 Ry Harris-Foulkes estimate = -280.80631058 Ry estimated scf accuracy < 2.27172156 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.68E-03, avg # of iterations = 4.0 total cpu time spent up to now is 75.4 secs total energy = -280.38799125 Ry Harris-Foulkes estimate = -280.48933003 Ry estimated scf accuracy < 0.30527583 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 86.7 secs total energy = -280.44051247 Ry Harris-Foulkes estimate = -280.44314219 Ry estimated scf accuracy < 0.02483612 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 4.5 total cpu time spent up to now is 106.0 secs total energy = -280.44665791 Ry Harris-Foulkes estimate = -280.45715909 Ry estimated scf accuracy < 0.02381211 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-05, avg # of iterations = 4.1 total cpu time spent up to now is 125.7 secs total energy = -280.44594995 Ry Harris-Foulkes estimate = -280.46424476 Ry estimated scf accuracy < 0.05970241 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-05, avg # of iterations = 1.6 total cpu time spent up to now is 136.4 secs total energy = -280.45240342 Ry Harris-Foulkes estimate = -280.45281636 Ry estimated scf accuracy < 0.00185450 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 4.4 total cpu time spent up to now is 156.2 secs total energy = -280.45494163 Ry Harris-Foulkes estimate = -280.45564264 Ry estimated scf accuracy < 0.00265169 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 1.0 total cpu time spent up to now is 166.1 secs total energy = -280.45492191 Ry Harris-Foulkes estimate = -280.45506398 Ry estimated scf accuracy < 0.00071042 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 3.9 total cpu time spent up to now is 181.8 secs total energy = -280.45512146 Ry Harris-Foulkes estimate = -280.45511618 Ry estimated scf accuracy < 0.00005318 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.8 total cpu time spent up to now is 194.2 secs total energy = -280.45511393 Ry Harris-Foulkes estimate = -280.45512556 Ry estimated scf accuracy < 0.00008434 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.1 total cpu time spent up to now is 207.0 secs total energy = -280.45510653 Ry Harris-Foulkes estimate = -280.45511606 Ry estimated scf accuracy < 0.00003707 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.27E-08, avg # of iterations = 2.9 total cpu time spent up to now is 219.3 secs total energy = -280.45511111 Ry Harris-Foulkes estimate = -280.45511127 Ry estimated scf accuracy < 0.00000143 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 4.7 total cpu time spent up to now is 239.7 secs total energy = -280.45511245 Ry Harris-Foulkes estimate = -280.45511264 Ry estimated scf accuracy < 0.00000115 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-09, avg # of iterations = 1.0 total cpu time spent up to now is 249.6 secs total energy = -280.45511218 Ry Harris-Foulkes estimate = -280.45511247 Ry estimated scf accuracy < 0.00000058 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 3.9 total cpu time spent up to now is 267.0 secs total energy = -280.45511249 Ry Harris-Foulkes estimate = -280.45511251 Ry estimated scf accuracy < 0.00000025 Ry iteration # 16 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 276.9 secs total energy = -280.45511246 Ry Harris-Foulkes estimate = -280.45511250 Ry estimated scf accuracy < 0.00000015 Ry iteration # 17 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-10, avg # of iterations = 3.1 total cpu time spent up to now is 290.8 secs total energy = -280.45511250 Ry Harris-Foulkes estimate = -280.45511249 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 303.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2781 PWs) bands (ev): -45.9892 -45.9892 -22.7022 -22.7022 -22.0660 -22.0660 -22.0249 -22.0249 -14.4368 -14.4368 -6.5227 -6.5227 -5.9001 -5.9001 -5.8085 -5.8085 -0.9762 -0.9762 0.9367 0.9367 0.9438 0.9438 7.9490 7.9490 8.1562 8.1562 8.1753 8.1753 8.9583 8.9583 8.9817 8.9817 9.1960 9.1960 9.8158 9.8158 9.9212 9.9212 9.9902 9.9902 12.5304 12.5304 12.6857 12.6857 12.8160 12.8160 14.6964 14.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1682 ( 2769 PWs) bands (ev): -45.9889 -45.9889 -22.7061 -22.7052 -22.0655 -22.0654 -22.0353 -22.0343 -14.4066 -14.4065 -6.5585 -6.5557 -5.8912 -5.8912 -5.7680 -5.7636 -0.9249 -0.9190 0.9842 0.9843 1.0177 1.0297 7.6332 7.6667 7.9554 7.9858 8.0738 8.0791 8.6795 8.6800 8.7289 8.7306 9.0541 9.0596 9.2529 9.3248 9.7593 9.7860 9.9032 9.9459 12.7515 12.7790 12.9567 12.9570 12.9739 12.9904 14.8088 14.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2761 PWs) bands (ev): -45.9884 -45.9884 -22.7134 -22.7125 -22.0645 -22.0643 -22.0549 -22.0537 -14.3448 -14.3446 -6.6981 -6.6958 -5.8733 -5.8732 -5.5913 -5.5872 -0.8210 -0.8143 1.0857 1.0861 1.1780 1.1918 6.8386 6.8471 7.7354 7.7403 7.7847 7.7893 8.2797 8.3010 8.3524 8.3833 8.7914 8.8035 8.8501 8.8530 9.4148 9.4475 9.4882 9.4958 12.8801 12.8852 13.6274 13.6355 13.7669 13.7752 14.7868 14.7923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5045 ( 2762 PWs) bands (ev): -45.9881 -45.9881 -22.7167 -22.7167 -22.0649 -22.0649 -22.0627 -22.0627 -14.3131 -14.3131 -6.7845 -6.7845 -5.8642 -5.8642 -5.4729 -5.4729 -0.7672 -0.7672 1.1396 1.1396 1.2671 1.2671 6.4504 6.4504 7.5921 7.5921 7.6151 7.6151 8.1230 8.1230 8.1630 8.1630 8.7037 8.7037 8.8101 8.8101 9.2102 9.2102 9.3399 9.3399 12.9226 12.9226 14.0204 14.0204 14.1619 14.1619 14.7584 14.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2755 PWs) bands (ev): -45.9890 -45.9890 -22.7063 -22.7057 -22.0731 -22.0722 -22.0261 -22.0258 -14.4084 -14.4083 -6.5404 -6.5381 -5.8804 -5.8753 -5.8053 -5.8033 -0.9219 -0.9191 0.9848 0.9861 1.0226 1.0285 7.6054 7.6202 7.9657 7.9807 8.0787 8.0807 8.6431 8.6642 8.7615 8.7627 9.0267 9.0313 9.4549 9.4800 9.7338 9.7486 9.8670 9.8928 12.6219 12.6254 13.0348 13.0391 13.0912 13.1035 14.7201 14.7223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1682 ( 2750 PWs) bands (ev): -45.9887 -45.9887 -22.7099 -22.7088 -22.0726 -22.0717 -22.0364 -22.0353 -14.3807 -14.3806 -6.5335 -6.5296 -5.8762 -5.8713 -5.7807 -5.7760 -0.8938 -0.8886 0.9677 0.9715 1.1143 1.1192 7.3984 7.4222 7.7278 7.7539 7.9713 7.9868 8.2991 8.3118 8.5240 8.5295 8.9082 8.9392 9.1956 9.2044 9.6858 9.7300 9.8334 9.8755 12.8826 12.9088 13.1250 13.1361 13.2229 13.2385 15.0653 15.0718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2747 PWs) bands (ev): -45.9881 -45.9881 -22.7170 -22.7159 -22.0720 -22.0709 -22.0554 -22.0542 -14.3242 -14.3241 -6.6016 -6.5977 -5.8597 -5.8552 -5.6369 -5.6321 -0.8373 -0.8209 1.0267 1.0482 1.1836 1.1990 6.7578 6.7662 7.4460 7.4567 7.6942 7.7345 7.7680 7.8015 8.2570 8.3052 8.6169 8.6313 9.0796 9.1051 9.3892 9.3980 9.6501 9.6600 13.1222 13.1396 13.6737 13.6810 13.8246 13.8314 15.1379 15.1458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5045 ( 2746 PWs) bands (ev): -45.9879 -45.9879 -22.7204 -22.7198 -22.0725 -22.0718 -22.0630 -22.0630 -14.2953 -14.2953 -6.6628 -6.6601 -5.8466 -5.8427 -5.5317 -5.5297 -0.8077 -0.7847 1.0898 1.1176 1.1915 1.1933 6.4013 6.4027 7.3520 7.3554 7.4881 7.4924 7.5898 7.5907 8.1535 8.2156 8.7401 8.7841 8.8287 8.8506 9.2949 9.3216 9.4876 9.4965 13.1631 13.1784 14.0470 14.0499 14.1824 14.1850 15.1197 15.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -45.9885 -45.9885 -22.7144 -22.7139 -22.0873 -22.0864 -22.0272 -22.0270 -14.3505 -14.3504 -6.6603 -6.6585 -5.8082 -5.8066 -5.7160 -5.7148 -0.8165 -0.8131 1.0774 1.0780 1.1990 1.2067 6.7756 6.7791 7.7496 7.7512 7.7984 7.8000 8.2530 8.2870 8.5007 8.5069 8.6816 8.6892 8.8222 8.8483 9.5270 9.5292 9.6643 9.6720 12.6955 12.6971 13.7534 13.7585 13.7787 13.7869 14.7142 14.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1682 ( 2751 PWs) bands (ev): -45.9882 -45.9882 -22.7179 -22.7167 -22.0872 -22.0862 -22.0372 -22.0360 -14.3280 -14.3279 -6.5708 -6.5672 -5.7788 -5.7734 -5.7644 -5.7593 -0.8350 -0.8200 1.0250 1.0450 1.1923 1.2066 6.7049 6.7132 7.4289 7.4485 7.7562 7.7944 7.8126 7.8340 8.1795 8.2233 8.6679 8.6814 9.0808 9.1112 9.4949 9.5212 9.6622 9.6985 12.9791 12.9974 13.7500 13.7674 13.8097 13.8297 15.1077 15.1158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2736 PWs) bands (ev): -45.9877 -45.9877 -22.7244 -22.7233 -22.0877 -22.0866 -22.0547 -22.0535 -14.2824 -14.2823 -6.4254 -6.4202 -5.8323 -5.8268 -5.6963 -5.6909 -0.8583 -0.8388 0.9607 0.9777 1.1658 1.2030 6.5152 6.5217 6.8152 6.8207 7.1178 7.1297 7.6872 7.7073 7.9126 7.9258 8.6713 8.6747 9.1436 9.1618 9.3201 9.3365 9.9968 9.9984 13.6569 13.6805 13.8409 13.8490 14.0948 14.1020 15.3116 15.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.5045 ( 2742 PWs) bands (ev): -45.9874 -45.9874 -22.7277 -22.7271 -22.0887 -22.0880 -22.0617 -22.0617 -14.2591 -14.2591 -6.3855 -6.3809 -5.8315 -5.8256 -5.6489 -5.6469 -0.8672 -0.8461 0.9303 0.9306 1.1756 1.2031 6.2834 6.2860 6.6000 6.6015 6.8747 6.8766 7.5381 7.5397 7.8701 7.8990 8.7434 8.7451 9.1414 9.1627 9.2648 9.2719 10.0823 10.0838 13.8006 13.8150 14.1023 14.1059 14.3408 14.3427 15.3087 15.3170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2750 PWs) bands (ev): -45.9883 -45.9883 -22.7184 -22.7184 -22.0941 -22.0941 -22.0273 -22.0273 -14.3209 -14.3209 -6.7420 -6.7420 -5.7966 -5.7966 -5.6141 -5.6141 -0.7642 -0.7642 1.1260 1.1260 1.2941 1.2941 6.3770 6.3770 7.6058 7.6058 7.6429 7.6429 8.1103 8.1103 8.4233 8.4233 8.4946 8.4946 8.6398 8.6398 9.4362 9.4362 9.5726 9.5726 12.7321 12.7321 14.0993 14.0993 14.1410 14.1410 14.7046 14.7046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1682 ( 2754 PWs) bands (ev): -45.9880 -45.9880 -22.7219 -22.7210 -22.0944 -22.0938 -22.0372 -22.0360 -14.3012 -14.3011 -6.6224 -6.6198 -5.7687 -5.7647 -5.6733 -5.6714 -0.8056 -0.7833 1.0778 1.1112 1.2065 1.2131 6.3352 6.3407 7.2946 7.3118 7.6004 7.6277 7.6526 7.6570 8.0551 8.1128 8.6782 8.7155 8.9511 8.9787 9.4574 9.4662 9.5086 9.5406 13.0120 13.0296 14.0894 14.1048 14.1479 14.1631 15.0916 15.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2732 PWs) bands (ev): -45.9874 -45.9874 -22.7282 -22.7272 -22.0953 -22.0945 -22.0542 -22.0529 -14.2611 -14.2611 -6.3599 -6.3558 -5.7930 -5.7906 -5.7207 -5.7150 -0.8669 -0.8460 0.9255 0.9390 1.1785 1.1999 6.2547 6.2574 6.5604 6.5614 6.9520 6.9595 7.6397 7.6516 7.7400 7.7544 8.7854 8.7909 9.1312 9.1501 9.3194 9.3420 10.0765 10.0804 13.7228 13.7389 14.1555 14.1616 14.3115 14.3187 15.3038 15.3121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5045 ( 2732 PWs) bands (ev): -45.9871 -45.9871 -22.7311 -22.7311 -22.0962 -22.0962 -22.0610 -22.0610 -14.2407 -14.2407 -6.2079 -6.2079 -5.8523 -5.8523 -5.7068 -5.7068 -0.8874 -0.8874 0.8450 0.8450 1.2074 1.2074 6.1233 6.1233 6.3203 6.3203 6.6218 6.6218 7.5176 7.5176 7.7029 7.7029 8.6592 8.6592 9.3264 9.3264 9.4665 9.4665 10.2560 10.2560 14.1180 14.1180 14.1682 14.1682 14.4925 14.4925 15.2927 15.2927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2755 PWs) bands (ev): -45.9890 -45.9890 -22.7063 -22.7057 -22.0731 -22.0722 -22.0261 -22.0258 -14.4084 -14.4083 -6.5404 -6.5381 -5.8804 -5.8753 -5.8053 -5.8033 -0.9219 -0.9191 0.9848 0.9861 1.0226 1.0285 7.6054 7.6202 7.9657 7.9807 8.0787 8.0807 8.6431 8.6642 8.7615 8.7627 9.0267 9.0313 9.4549 9.4800 9.7338 9.7486 9.8670 9.8928 12.6219 12.6254 13.0349 13.0391 13.0912 13.1035 14.7201 14.7223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2750 PWs) bands (ev): -45.9887 -45.9887 -22.7099 -22.7088 -22.0726 -22.0717 -22.0364 -22.0353 -14.3807 -14.3806 -6.5335 -6.5296 -5.8762 -5.8713 -5.7807 -5.7760 -0.8938 -0.8886 0.9677 0.9715 1.1143 1.1192 7.3984 7.4222 7.7278 7.7539 7.9713 7.9868 8.2991 8.3118 8.5240 8.5295 8.9082 8.9392 9.1956 9.2044 9.6858 9.7300 9.8334 9.8755 12.8826 12.9088 13.1250 13.1361 13.2229 13.2385 15.0652 15.0718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2747 PWs) bands (ev): -45.9881 -45.9881 -22.7170 -22.7159 -22.0720 -22.0709 -22.0554 -22.0542 -14.3242 -14.3241 -6.6016 -6.5977 -5.8597 -5.8552 -5.6369 -5.6321 -0.8373 -0.8209 1.0267 1.0482 1.1836 1.1990 6.7578 6.7662 7.4460 7.4567 7.6942 7.7345 7.7680 7.8015 8.2570 8.3052 8.6169 8.6313 9.0796 9.1051 9.3892 9.3980 9.6501 9.6600 13.1222 13.1396 13.6737 13.6810 13.8246 13.8314 15.1379 15.1458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0005-0.5045 ( 2746 PWs) bands (ev): -45.9879 -45.9879 -22.7204 -22.7198 -22.0725 -22.0718 -22.0630 -22.0630 -14.2953 -14.2953 -6.6628 -6.6601 -5.8466 -5.8427 -5.5317 -5.5297 -0.8077 -0.7847 1.0898 1.1176 1.1915 1.1933 6.4013 6.4027 7.3520 7.3554 7.4881 7.4924 7.5898 7.5907 8.1535 8.2156 8.7401 8.7841 8.8287 8.8505 9.2949 9.3216 9.4876 9.4965 13.1631 13.1784 14.0470 14.0499 14.1824 14.1850 15.1197 15.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -45.9887 -45.9887 -22.7104 -22.7092 -22.0797 -22.0778 -22.0280 -22.0275 -14.3823 -14.3821 -6.5152 -6.5111 -5.8957 -5.8870 -5.7902 -5.7872 -0.8901 -0.8844 0.9726 0.9789 1.1154 1.1232 7.3891 7.4177 7.6153 7.6447 7.9696 7.9807 8.3199 8.3474 8.5439 8.5458 9.1168 9.1215 9.2689 9.2900 9.5806 9.5919 9.7874 9.8226 12.9199 12.9285 13.1457 13.1544 13.2151 13.2353 14.9954 14.9977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672 0.1682 ( 2747 PWs) bands (ev): -45.9885 -45.9885 -22.7138 -22.7123 -22.0790 -22.0771 -22.0384 -22.0371 -14.3567 -14.3565 -6.4824 -6.4769 -5.8785 -5.8698 -5.7806 -5.7755 -0.8929 -0.8862 0.9062 0.9088 1.2051 1.2070 7.1517 7.1640 7.6009 7.6265 7.7260 7.7522 8.2193 8.2432 8.2626 8.2963 8.6704 8.6923 9.3387 9.3472 9.6328 9.6931 9.7533 9.8077 13.0839 13.1135 13.2784 13.2821 13.3229 13.3344 15.7037 15.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2750 PWs) bands (ev): -45.9879 -45.9879 -22.7208 -22.7192 -22.0779 -22.0758 -22.0579 -22.0566 -14.3045 -14.3044 -6.4988 -6.4931 -5.8429 -5.8350 -5.6647 -5.6583 -0.8961 -0.8632 0.8826 0.9138 1.2050 1.2370 6.6692 6.6747 7.2679 7.2710 7.5759 7.5997 7.7722 7.7867 7.9595 8.0248 8.3977 8.4165 9.3435 9.3477 9.5143 9.5390 9.6140 9.6451 13.2585 13.2823 13.7486 13.7517 13.9085 13.9121 15.7428 15.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1672-0.5045 ( 2746 PWs) bands (ev): -45.9876 -45.9876 -22.7242 -22.7230 -22.0773 -22.0752 -22.0670 -22.0664 -14.2779 -14.2779 -6.5386 -6.5339 -5.8246 -5.8175 -5.5661 -5.5618 -0.8925 -0.8447 0.9289 0.9546 1.1478 1.1828 6.3660 6.3684 7.1793 7.1811 7.4018 7.4069 7.5905 7.5941 7.9042 7.9555 8.4305 8.4372 9.3396 9.3580 9.3849 9.4037 9.4498 9.5020 13.3022 13.3249 14.0926 14.0932 14.2362 14.2367 15.7146 15.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2749 PWs) bands (ev): -45.9883 -45.9883 -22.7183 -22.7171 -22.0930 -22.0910 -22.0300 -22.0295 -14.3294 -14.3293 -6.5582 -6.5553 -5.8278 -5.8216 -5.7374 -5.7357 -0.8244 -0.8181 1.0391 1.0477 1.2040 1.2101 6.6897 6.6980 7.3194 7.3243 7.7448 7.7574 7.8481 7.8684 8.2797 8.2811 8.8720 8.8725 9.1583 9.1629 9.3279 9.3297 9.6175 9.6350 13.0706 13.0726 13.7638 13.7698 13.7865 13.7982 15.0933 15.0965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2750 PWs) bands (ev): -45.9880 -45.9880 -22.7216 -22.7200 -22.0925 -22.0905 -22.0402 -22.0389 -14.3081 -14.3080 -6.4636 -6.4593 -5.8044 -5.7974 -5.7528 -5.7498 -0.8836 -0.8675 0.8970 0.9098 1.2213 1.2358 6.6239 6.6332 7.1739 7.1814 7.6115 7.6187 7.8552 7.8760 8.0022 8.0366 8.5266 8.5338 9.3439 9.3521 9.4501 9.4872 9.6089 9.6367 13.2792 13.2934 13.8041 13.8213 13.8324 13.8533 15.6958 15.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2745 PWs) bands (ev): -45.9874 -45.9874 -22.7281 -22.7265 -22.0919 -22.0898 -22.0589 -22.0576 -14.2648 -14.2647 -6.3069 -6.3007 -5.8099 -5.8027 -5.6893 -5.6831 -0.9805 -0.9455 0.7509 0.7653 1.0937 1.1394 6.4756 6.4832 6.8767 6.8956 7.1375 7.1468 7.6416 7.6725 7.8925 7.9241 8.2168 8.2466 9.3379 9.3578 9.5234 9.5288 9.9613 9.9671 13.7826 13.8037 13.9462 13.9557 14.1623 14.1682 16.0631 16.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3338-0.5045 ( 2746 PWs) bands (ev): -45.9871 -45.9871 -22.7313 -22.7300 -22.0919 -22.0901 -22.0671 -22.0667 -14.2427 -14.2427 -6.2602 -6.2549 -5.7972 -5.7898 -5.6340 -5.6293 -1.0212 -0.9733 0.7233 0.7296 0.9855 1.0389 6.2710 6.2738 6.8443 6.8491 6.8817 6.8856 7.5296 7.5359 7.8679 7.9090 8.2191 8.2222 9.3888 9.3995 9.4820 9.4943 10.0672 10.0712 13.8929 13.9108 14.1991 14.1998 14.4079 14.4084 16.0598 16.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -45.9880 -45.9880 -22.7222 -22.7215 -22.0994 -22.0984 -22.0304 -22.0301 -14.3028 -14.3027 -6.6130 -6.6128 -5.7847 -5.7843 -5.6739 -5.6726 -0.7898 -0.7868 1.1012 1.1066 1.2160 1.2176 6.3398 6.3447 7.2341 7.2443 7.5771 7.5975 7.6038 7.6046 8.2112 8.2122 8.7394 8.7400 9.2124 9.2145 9.2763 9.2789 9.3888 9.3979 13.1119 13.1121 14.1057 14.1058 14.1355 14.1430 15.1053 15.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2751 PWs) bands (ev): -45.9877 -45.9877 -22.7254 -22.7242 -22.0991 -22.0980 -22.0405 -22.0393 -14.2836 -14.2836 -6.4928 -6.4905 -5.7518 -5.7478 -5.7058 -5.7038 -0.8757 -0.8526 0.9425 0.9612 1.1654 1.1765 6.3202 6.3262 7.0976 7.0992 7.5187 7.5268 7.5774 7.5848 7.9396 7.9633 8.6147 8.6233 9.2898 9.2988 9.3876 9.3922 9.4440 9.4549 13.3268 13.3399 14.1266 14.1345 14.1792 14.1883 15.6700 15.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2750 PWs) bands (ev): -45.9872 -45.9872 -22.7317 -22.7305 -22.0989 -22.0977 -22.0588 -22.0575 -14.2447 -14.2447 -6.2319 -6.2280 -5.7755 -5.7734 -5.6893 -5.6838 -1.0106 -0.9823 0.7258 0.7425 0.9918 1.0237 6.2585 6.2613 6.7450 6.7648 6.9872 7.0054 7.5730 7.6374 7.7770 7.8640 8.2484 8.2798 9.3842 9.3976 9.4500 9.4630 10.0717 10.0740 13.9072 13.9191 14.2330 14.2405 14.3682 14.3742 16.0351 16.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995-0.5045 ( 2740 PWs) bands (ev): -45.9869 -45.9869 -22.7347 -22.7340 -22.0992 -22.0982 -22.0665 -22.0663 -14.2250 -14.2250 -6.0831 -6.0821 -5.8110 -5.8107 -5.6674 -5.6647 -1.0667 -1.0402 0.6552 0.6593 0.8825 0.9191 6.1221 6.1226 6.6222 6.6230 6.7618 6.7642 7.6152 7.6197 7.8145 7.8234 8.0357 8.0365 9.5075 9.5094 9.5982 9.6002 10.2732 10.2733 14.2417 14.2471 14.2620 14.2678 14.5524 14.5530 16.0127 16.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.0000 ( 2752 PWs) bands (ev): -45.9883 -45.9883 -22.7177 -22.7177 -22.0920 -22.0919 -22.0298 -22.0298 -14.3300 -14.3299 -6.5551 -6.5538 -5.8232 -5.8198 -5.7400 -5.7381 -0.8235 -0.8230 1.0462 1.0469 1.1959 1.1962 6.7340 6.7360 7.4703 7.4976 7.6209 7.6463 7.7713 7.7721 8.2651 8.2653 8.8221 8.8238 9.2605 9.2630 9.3216 9.3229 9.5735 9.5766 13.0939 13.0953 13.7739 13.7761 13.8209 13.8213 15.1034 15.1048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.1682 ( 2748 PWs) bands (ev): -45.9880 -45.9880 -22.7213 -22.7203 -22.0916 -22.0913 -22.0402 -22.0390 -14.3086 -14.3085 -6.4615 -6.4584 -5.7997 -5.7959 -5.7545 -5.7522 -0.8848 -0.8694 0.8967 0.9123 1.2144 1.2279 6.6663 6.6696 7.2547 7.2568 7.5973 7.6015 7.7363 7.7624 8.0032 8.0459 8.5248 8.5391 9.3719 9.3837 9.4487 9.4516 9.5873 9.5980 13.2920 13.3056 13.8040 13.8118 13.8944 13.9014 15.6912 15.6971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.3363 ( 2747 PWs) bands (ev): -45.9874 -45.9874 -22.7278 -22.7268 -22.0911 -22.0905 -22.0589 -22.0577 -14.2650 -14.2650 -6.3085 -6.3038 -5.8063 -5.8026 -5.6864 -5.6820 -0.9711 -0.9563 0.7537 0.7675 1.1026 1.1168 6.5059 6.5098 6.8927 6.9108 7.1376 7.1483 7.6643 7.7325 7.8630 7.9316 8.1793 8.1972 9.2440 9.2548 9.5398 9.5522 9.9613 9.9661 13.8549 13.8726 13.9673 13.9768 14.1519 14.1584 16.0316 16.0361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328-0.5045 ( 2744 PWs) bands (ev): -45.9871 -45.9871 -22.7307 -22.7307 -22.0910 -22.0909 -22.0669 -22.0669 -14.2429 -14.2429 -6.2644 -6.2611 -5.7922 -5.7886 -5.6286 -5.6283 -0.9994 -0.9960 0.7316 0.7322 1.0010 1.0045 6.2809 6.2828 6.8736 6.8756 6.8933 6.8960 7.5985 7.6007 7.8626 7.8753 8.1544 8.1586 9.3007 9.3029 9.4825 9.4919 10.0710 10.0729 13.9954 13.9963 14.2122 14.2177 14.3927 14.3957 16.0270 16.0277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2757 PWs) bands (ev): -45.9887 -45.9887 -22.7098 -22.7098 -22.0787 -22.0787 -22.0278 -22.0278 -14.3828 -14.3828 -6.5107 -6.5107 -5.8898 -5.8898 -5.7897 -5.7897 -0.8894 -0.8894 0.9771 0.9771 1.1114 1.1114 7.4232 7.4232 7.7556 7.7556 7.9891 7.9891 8.1825 8.1825 8.5293 8.5293 9.1693 9.1693 9.2498 9.2498 9.5734 9.5734 9.7575 9.7575 13.0413 13.0413 13.0627 13.0627 13.2877 13.2877 15.0118 15.0118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2746 PWs) bands (ev): -45.9885 -45.9885 -22.7135 -22.7126 -22.0780 -22.0780 -22.0383 -22.0372 -14.3571 -14.3570 -6.4800 -6.4770 -5.8729 -5.8726 -5.7799 -5.7763 -0.8925 -0.8900 0.9074 0.9075 1.2006 1.2006 7.1863 7.1943 7.6833 7.6862 7.7408 7.7446 8.1941 8.2049 8.2416 8.2448 8.6436 8.6571 9.3706 9.3754 9.6208 9.6328 9.7214 9.7247 13.1478 13.1702 13.2779 13.2810 13.3681 13.3781 15.7182 15.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2755 PWs) bands (ev): -45.9879 -45.9879 -22.7205 -22.7195 -22.0769 -22.0768 -22.0579 -22.0567 -14.3047 -14.3046 -6.4996 -6.4966 -5.8374 -5.8372 -5.6613 -5.6574 -0.8819 -0.8800 0.8985 0.8985 1.2165 1.2172 6.6810 6.6888 7.2710 7.2718 7.6171 7.6172 7.8605 7.8722 7.9835 7.9904 8.3708 8.3741 9.2195 9.2216 9.5002 9.5041 9.6014 9.6053 13.4195 13.4279 13.7749 13.7775 13.8700 13.8752 15.6838 15.6870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1662-0.5045 ( 2754 PWs) bands (ev): -45.9876 -45.9876 -22.7236 -22.7236 -22.0762 -22.0762 -22.0668 -22.0668 -14.2780 -14.2780 -6.5399 -6.5399 -5.8193 -5.8193 -5.5607 -5.5607 -0.8699 -0.8699 0.9448 0.9448 1.1588 1.1588 6.3674 6.3674 7.2173 7.2173 7.5017 7.5017 7.5698 7.5698 7.9011 7.9011 8.4931 8.4931 9.1073 9.1073 9.4079 9.4079 9.4647 9.4647 13.4741 13.4741 14.1081 14.1081 14.2222 14.2222 15.6495 15.6495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -45.9885 -45.9885 -22.7144 -22.7139 -22.0873 -22.0864 -22.0272 -22.0270 -14.3505 -14.3504 -6.6603 -6.6585 -5.8082 -5.8067 -5.7160 -5.7148 -0.8165 -0.8131 1.0774 1.0780 1.1990 1.2067 6.7756 6.7791 7.7496 7.7512 7.7984 7.8000 8.2530 8.2870 8.5007 8.5069 8.6816 8.6892 8.8222 8.8483 9.5270 9.5292 9.6643 9.6720 12.6955 12.6971 13.7534 13.7585 13.7787 13.7869 14.7142 14.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2751 PWs) bands (ev): -45.9882 -45.9882 -22.7179 -22.7167 -22.0872 -22.0862 -22.0372 -22.0360 -14.3280 -14.3279 -6.5708 -6.5672 -5.7788 -5.7734 -5.7644 -5.7593 -0.8350 -0.8200 1.0250 1.0450 1.1923 1.2066 6.7049 6.7132 7.4289 7.4485 7.7562 7.7944 7.8126 7.8340 8.1795 8.2233 8.6679 8.6814 9.0808 9.1112 9.4949 9.5212 9.6622 9.6985 12.9791 12.9974 13.7500 13.7674 13.8097 13.8297 15.1077 15.1158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2736 PWs) bands (ev): -45.9877 -45.9877 -22.7244 -22.7233 -22.0877 -22.0866 -22.0547 -22.0535 -14.2824 -14.2823 -6.4254 -6.4202 -5.8323 -5.8268 -5.6963 -5.6909 -0.8583 -0.8388 0.9607 0.9777 1.1658 1.2030 6.5152 6.5217 6.8152 6.8207 7.1178 7.1297 7.6872 7.7073 7.9126 7.9258 8.6713 8.6747 9.1436 9.1618 9.3201 9.3365 9.9968 9.9984 13.6569 13.6805 13.8409 13.8490 14.0948 14.1020 15.3116 15.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0010-0.5045 ( 2742 PWs) bands (ev): -45.9874 -45.9874 -22.7277 -22.7271 -22.0887 -22.0880 -22.0617 -22.0617 -14.2591 -14.2591 -6.3855 -6.3809 -5.8315 -5.8256 -5.6489 -5.6469 -0.8672 -0.8461 0.9303 0.9306 1.1756 1.2031 6.2834 6.2860 6.6000 6.6015 6.8747 6.8766 7.5381 7.5397 7.8701 7.8990 8.7434 8.7451 9.1414 9.1626 9.2648 9.2719 10.0823 10.0838 13.8006 13.8150 14.1023 14.1059 14.3408 14.3427 15.3087 15.3170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2749 PWs) bands (ev): -45.9883 -45.9883 -22.7183 -22.7171 -22.0930 -22.0910 -22.0300 -22.0295 -14.3294 -14.3293 -6.5582 -6.5553 -5.8278 -5.8216 -5.7374 -5.7357 -0.8244 -0.8181 1.0391 1.0477 1.2040 1.2101 6.6897 6.6980 7.3194 7.3243 7.7448 7.7574 7.8481 7.8684 8.2797 8.2811 8.8720 8.8725 9.1583 9.1629 9.3279 9.3297 9.6175 9.6350 13.0706 13.0726 13.7638 13.7698 13.7865 13.7982 15.0933 15.0965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2750 PWs) bands (ev): -45.9880 -45.9880 -22.7216 -22.7200 -22.0925 -22.0905 -22.0402 -22.0389 -14.3081 -14.3080 -6.4636 -6.4593 -5.8044 -5.7974 -5.7528 -5.7498 -0.8836 -0.8675 0.8970 0.9098 1.2213 1.2358 6.6239 6.6332 7.1739 7.1814 7.6115 7.6187 7.8552 7.8760 8.0022 8.0366 8.5266 8.5338 9.3439 9.3521 9.4501 9.4872 9.6089 9.6367 13.2792 13.2934 13.8041 13.8213 13.8324 13.8533 15.6958 15.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2745 PWs) bands (ev): -45.9874 -45.9874 -22.7281 -22.7265 -22.0919 -22.0898 -22.0589 -22.0576 -14.2648 -14.2647 -6.3069 -6.3008 -5.8099 -5.8027 -5.6893 -5.6831 -0.9805 -0.9455 0.7509 0.7653 1.0937 1.1394 6.4756 6.4832 6.8767 6.8956 7.1375 7.1468 7.6416 7.6725 7.8925 7.9241 8.2168 8.2465 9.3379 9.3578 9.5234 9.5288 9.9613 9.9671 13.7826 13.8037 13.9462 13.9557 14.1623 14.1682 16.0631 16.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1677-0.5045 ( 2746 PWs) bands (ev): -45.9871 -45.9871 -22.7313 -22.7300 -22.0919 -22.0901 -22.0671 -22.0667 -14.2427 -14.2427 -6.2602 -6.2549 -5.7972 -5.7898 -5.6340 -5.6293 -1.0212 -0.9733 0.7233 0.7296 0.9855 1.0389 6.2710 6.2738 6.8443 6.8491 6.8817 6.8856 7.5296 7.5359 7.8679 7.9090 8.2191 8.2222 9.3888 9.3995 9.4819 9.4943 10.0672 10.0712 13.8929 13.9108 14.1991 14.1998 14.4079 14.4084 16.0598 16.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2730 PWs) bands (ev): -45.9878 -45.9878 -22.7256 -22.7243 -22.1044 -22.1024 -22.0336 -22.0330 -14.2872 -14.2871 -6.3721 -6.3676 -5.8765 -5.8670 -5.7367 -5.7334 -0.8368 -0.8294 0.9852 1.0042 1.1951 1.1990 6.4880 6.4972 6.6588 6.6608 7.2285 7.2445 7.6978 7.7000 7.9034 7.9050 8.9984 9.0025 9.0140 9.0210 9.3618 9.3807 9.8890 9.8916 13.7174 13.7226 13.8466 13.8519 14.0709 14.0819 15.3546 15.3552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2741 PWs) bands (ev): -45.9875 -45.9875 -22.7288 -22.7272 -22.1038 -22.1017 -22.0440 -22.0426 -14.2681 -14.2680 -6.2621 -6.2566 -5.8422 -5.8340 -5.7202 -5.7181 -0.9654 -0.9411 0.7625 0.7871 1.1106 1.1328 6.4667 6.4734 6.7483 6.7728 7.2237 7.2305 7.6434 7.7418 7.8650 7.9610 8.2757 8.2979 9.3515 9.3591 9.6134 9.6298 9.8379 9.8475 13.8356 13.8508 13.9336 13.9470 14.1329 14.1439 16.1179 16.1254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2745 PWs) bands (ev): -45.9869 -45.9869 -22.7351 -22.7334 -22.1025 -22.1003 -22.0636 -22.0622 -14.2293 -14.2293 -6.0632 -6.0563 -5.7718 -5.7643 -5.6606 -5.6555 -1.1836 -1.1445 0.4912 0.4942 0.7975 0.8462 6.4019 6.4042 6.9116 6.9271 7.0010 7.0090 7.4096 7.4151 7.7938 7.8274 7.9976 8.0015 9.7219 9.7437 9.7957 9.8091 9.9820 9.9870 14.1519 14.1669 14.2602 14.2711 14.3278 14.3298 17.1194 17.1338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3343-0.5045 ( 2746 PWs) bands (ev): -45.9867 -45.9867 -22.7382 -22.7369 -22.1017 -22.0995 -22.0728 -22.0721 -14.2097 -14.2097 -5.9888 -5.9838 -5.7342 -5.7274 -5.6000 -5.5945 -1.2806 -1.2307 0.4033 0.4095 0.5981 0.6491 6.2065 6.2090 6.8296 6.8300 7.0147 7.0148 7.2829 7.3196 7.8057 7.8691 8.0327 8.0350 9.7084 9.7100 9.9680 9.9816 10.1161 10.1183 14.2950 14.3066 14.4164 14.4190 14.5584 14.5589 16.9468 16.9670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -45.9875 -45.9875 -22.7293 -22.7286 -22.1102 -22.1092 -22.0347 -22.0344 -14.2660 -14.2660 -6.3132 -6.3119 -5.8069 -5.8017 -5.7836 -5.7806 -0.8407 -0.8368 0.9584 0.9695 1.1982 1.2016 6.2646 6.2675 6.5104 6.5106 6.9159 6.9221 7.5933 7.5937 7.8014 7.8022 8.8665 8.8668 9.2130 9.2450 9.3629 9.4022 9.9461 9.9499 13.8008 13.8010 14.1243 14.1244 14.3071 14.3119 15.4080 15.4084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2754 PWs) bands (ev): -45.9873 -45.9873 -22.7325 -22.7312 -22.1095 -22.1084 -22.0451 -22.0439 -14.2480 -14.2480 -6.1919 -6.1902 -5.7813 -5.7763 -5.7449 -5.7399 -0.9996 -0.9699 0.7475 0.7630 0.9959 1.0278 6.2686 6.2711 6.7107 6.7273 6.9579 6.9722 7.5633 7.6177 7.8071 7.8828 8.2737 8.3026 9.4692 9.4872 9.5490 9.5702 9.9333 9.9370 13.9184 13.9282 14.2014 14.2080 14.3697 14.3745 16.1563 16.1640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2757 PWs) bands (ev): -45.9867 -45.9867 -22.7386 -22.7373 -22.1083 -22.1071 -22.0646 -22.0633 -14.2115 -14.2115 -5.9440 -5.9412 -5.7432 -5.7404 -5.6414 -5.6385 -1.2688 -1.2356 0.4133 0.4275 0.5976 0.6371 6.2117 6.2143 6.8210 6.8351 7.0068 7.0142 7.2904 7.3102 7.8187 7.8515 8.0526 8.0576 9.8089 9.8107 9.8952 9.9040 10.0900 10.0920 14.2812 14.2890 14.4777 14.4847 14.4972 14.5066 17.0408 17.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4990-0.5045 ( 2740 PWs) bands (ev): -45.9864 -45.9864 -22.7414 -22.7407 -22.1075 -22.1064 -22.0735 -22.0732 -14.1931 -14.1930 -5.8206 -5.8186 -5.7243 -5.7228 -5.5810 -5.5776 -1.3875 -1.3610 0.3012 0.3103 0.3727 0.4111 6.0749 6.0755 6.6267 6.6268 6.9477 6.9496 7.4507 7.4760 7.8528 7.8833 8.0241 8.0290 9.9187 9.9187 10.0352 10.0379 10.3082 10.3095 14.5146 14.5182 14.5416 14.5462 14.6851 14.6867 16.8291 16.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 2738 PWs) bands (ev): -45.9878 -45.9878 -22.7250 -22.7250 -22.1034 -22.1034 -22.0333 -22.0333 -14.2878 -14.2878 -6.3678 -6.3678 -5.8654 -5.8654 -5.7404 -5.7404 -0.8355 -0.8355 0.9928 0.9928 1.1908 1.1908 6.5491 6.5491 6.8500 6.8500 6.9769 6.9769 7.7338 7.7338 7.8637 7.8637 8.9678 8.9678 9.0017 9.0017 9.4474 9.4474 9.8743 9.8743 13.7786 13.7786 13.8151 13.8151 14.0847 14.0847 15.3752 15.3752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2743 PWs) bands (ev): -45.9875 -45.9875 -22.7285 -22.7275 -22.1027 -22.1027 -22.0439 -22.0427 -14.2686 -14.2685 -6.2592 -6.2573 -5.8321 -5.8320 -5.7242 -5.7235 -0.9665 -0.9442 0.7727 0.7729 1.1039 1.1324 6.5214 6.5259 6.9618 6.9630 6.9771 6.9895 7.6665 7.6828 7.8624 7.8650 8.3093 8.3334 9.3572 9.3697 9.6398 9.6403 9.8258 9.8271 13.8282 13.8395 13.9568 13.9583 14.1602 14.1632 16.1403 16.1473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2748 PWs) bands (ev): -45.9869 -45.9869 -22.7348 -22.7338 -22.1014 -22.1013 -22.0635 -22.0623 -14.2296 -14.2296 -6.0658 -6.0619 -5.7624 -5.7621 -5.6595 -5.6570 -1.1757 -1.1543 0.4922 0.4939 0.8069 0.8306 6.4550 6.4573 6.9571 6.9590 6.9782 6.9853 7.3548 7.3576 7.7913 7.8117 7.9924 7.9981 9.6848 9.6860 9.7998 9.8040 10.0041 10.0050 14.1749 14.1853 14.2945 14.2987 14.3130 14.3155 17.1161 17.1212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323-0.5045 ( 2738 PWs) bands (ev): -45.9867 -45.9867 -22.7375 -22.7375 -22.1006 -22.1006 -22.0724 -22.0724 -14.2098 -14.2098 -5.9950 -5.9950 -5.7246 -5.7246 -5.5938 -5.5938 -1.2562 -1.2562 0.4112 0.4112 0.6166 0.6166 6.2331 6.2331 6.8889 6.8889 6.9580 6.9580 7.3333 7.3333 7.8082 7.8082 8.0098 8.0098 9.6538 9.6538 9.9764 9.9764 10.1231 10.1231 14.3406 14.3406 14.4348 14.4348 14.5468 14.5468 16.9740 16.9740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -45.9883 -45.9883 -22.7177 -22.7177 -22.0920 -22.0919 -22.0298 -22.0298 -14.3300 -14.3299 -6.5551 -6.5538 -5.8233 -5.8198 -5.7400 -5.7381 -0.8235 -0.8230 1.0462 1.0469 1.1959 1.1962 6.7340 6.7360 7.4703 7.4976 7.6209 7.6463 7.7713 7.7721 8.2651 8.2653 8.8221 8.8238 9.2605 9.2630 9.3216 9.3229 9.5735 9.5766 13.0939 13.0953 13.7739 13.7761 13.8209 13.8213 15.1034 15.1048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2748 PWs) bands (ev): -45.9880 -45.9880 -22.7213 -22.7203 -22.0916 -22.0913 -22.0402 -22.0390 -14.3086 -14.3085 -6.4615 -6.4585 -5.7997 -5.7959 -5.7545 -5.7522 -0.8848 -0.8694 0.8967 0.9123 1.2144 1.2279 6.6663 6.6696 7.2547 7.2568 7.5973 7.6015 7.7363 7.7624 8.0032 8.0459 8.5248 8.5391 9.3719 9.3837 9.4487 9.4516 9.5873 9.5980 13.2920 13.3056 13.8040 13.8118 13.8944 13.9015 15.6912 15.6971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2747 PWs) bands (ev): -45.9874 -45.9874 -22.7278 -22.7268 -22.0911 -22.0905 -22.0589 -22.0577 -14.2650 -14.2650 -6.3085 -6.3038 -5.8063 -5.8026 -5.6864 -5.6820 -0.9711 -0.9563 0.7537 0.7675 1.1026 1.1168 6.5059 6.5098 6.8927 6.9108 7.1376 7.1483 7.6643 7.7325 7.8630 7.9316 8.1793 8.1972 9.2440 9.2548 9.5398 9.5522 9.9613 9.9661 13.8549 13.8726 13.9673 13.9768 14.1519 14.1584 16.0316 16.0361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1657-0.5045 ( 2744 PWs) bands (ev): -45.9871 -45.9871 -22.7307 -22.7307 -22.0910 -22.0909 -22.0669 -22.0669 -14.2429 -14.2429 -6.2644 -6.2611 -5.7922 -5.7886 -5.6286 -5.6283 -0.9994 -0.9960 0.7316 0.7322 1.0010 1.0045 6.2809 6.2828 6.8736 6.8756 6.8933 6.8960 7.5985 7.6007 7.8626 7.8753 8.1544 8.1586 9.3007 9.3029 9.4825 9.4919 10.0710 10.0729 13.9954 13.9963 14.2122 14.2177 14.3927 14.3957 16.0270 16.0277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -45.9883 -45.9883 -22.7184 -22.7184 -22.0941 -22.0941 -22.0273 -22.0273 -14.3209 -14.3209 -6.7420 -6.7420 -5.7966 -5.7966 -5.6141 -5.6141 -0.7642 -0.7642 1.1260 1.1260 1.2941 1.2941 6.3770 6.3770 7.6058 7.6058 7.6429 7.6429 8.1103 8.1103 8.4233 8.4233 8.4946 8.4946 8.6398 8.6398 9.4362 9.4362 9.5726 9.5726 12.7321 12.7321 14.0993 14.0993 14.1410 14.1410 14.7046 14.7046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2754 PWs) bands (ev): -45.9880 -45.9880 -22.7219 -22.7210 -22.0944 -22.0938 -22.0372 -22.0360 -14.3012 -14.3011 -6.6224 -6.6198 -5.7687 -5.7647 -5.6733 -5.6714 -0.8056 -0.7833 1.0778 1.1112 1.2065 1.2131 6.3352 6.3407 7.2946 7.3118 7.6004 7.6277 7.6526 7.6570 8.0551 8.1128 8.6782 8.7155 8.9511 8.9787 9.4574 9.4662 9.5086 9.5406 13.0120 13.0296 14.0894 14.1048 14.1479 14.1631 15.0916 15.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2732 PWs) bands (ev): -45.9874 -45.9874 -22.7282 -22.7272 -22.0953 -22.0945 -22.0542 -22.0529 -14.2611 -14.2611 -6.3599 -6.3558 -5.7930 -5.7906 -5.7207 -5.7150 -0.8669 -0.8460 0.9255 0.9390 1.1785 1.1999 6.2547 6.2574 6.5604 6.5614 6.9520 6.9595 7.6397 7.6516 7.7400 7.7544 8.7854 8.7909 9.1312 9.1501 9.3194 9.3419 10.0765 10.0804 13.7227 13.7389 14.1555 14.1616 14.3115 14.3187 15.3038 15.3121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0015-0.5045 ( 2732 PWs) bands (ev): -45.9871 -45.9871 -22.7311 -22.7311 -22.0962 -22.0962 -22.0610 -22.0610 -14.2407 -14.2407 -6.2079 -6.2079 -5.8523 -5.8523 -5.7068 -5.7068 -0.8874 -0.8874 0.8450 0.8450 1.2074 1.2074 6.1233 6.1233 6.3203 6.3203 6.6218 6.6218 7.5176 7.5176 7.7029 7.7029 8.6592 8.6592 9.3264 9.3264 9.4665 9.4665 10.2560 10.2560 14.1180 14.1180 14.1682 14.1682 14.4925 14.4925 15.2927 15.2927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -45.9880 -45.9880 -22.7222 -22.7215 -22.0994 -22.0984 -22.0304 -22.0301 -14.3028 -14.3027 -6.6130 -6.6128 -5.7847 -5.7843 -5.6739 -5.6726 -0.7898 -0.7868 1.1012 1.1066 1.2160 1.2176 6.3398 6.3447 7.2341 7.2443 7.5771 7.5975 7.6038 7.6046 8.2112 8.2122 8.7394 8.7400 9.2124 9.2145 9.2763 9.2789 9.3888 9.3979 13.1119 13.1121 14.1057 14.1059 14.1355 14.1431 15.1053 15.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2751 PWs) bands (ev): -45.9877 -45.9877 -22.7254 -22.7242 -22.0991 -22.0980 -22.0405 -22.0393 -14.2836 -14.2836 -6.4928 -6.4905 -5.7518 -5.7478 -5.7058 -5.7038 -0.8757 -0.8526 0.9425 0.9612 1.1654 1.1765 6.3202 6.3262 7.0976 7.0992 7.5187 7.5268 7.5774 7.5848 7.9396 7.9633 8.6147 8.6233 9.2898 9.2988 9.3876 9.3922 9.4440 9.4549 13.3268 13.3399 14.1266 14.1345 14.1792 14.1883 15.6700 15.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2750 PWs) bands (ev): -45.9872 -45.9872 -22.7317 -22.7305 -22.0989 -22.0977 -22.0588 -22.0575 -14.2447 -14.2447 -6.2319 -6.2280 -5.7755 -5.7734 -5.6893 -5.6838 -1.0106 -0.9823 0.7258 0.7425 0.9918 1.0237 6.2585 6.2613 6.7450 6.7648 6.9872 7.0054 7.5730 7.6374 7.7770 7.8640 8.2484 8.2798 9.3842 9.3976 9.4500 9.4629 10.0717 10.0740 13.9072 13.9191 14.2330 14.2405 14.3682 14.3742 16.0351 16.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1652-0.5045 ( 2740 PWs) bands (ev): -45.9869 -45.9869 -22.7347 -22.7340 -22.0992 -22.0982 -22.0665 -22.0663 -14.2250 -14.2250 -6.0831 -6.0821 -5.8110 -5.8107 -5.6674 -5.6647 -1.0667 -1.0402 0.6552 0.6593 0.8825 0.9191 6.1221 6.1226 6.6222 6.6230 6.7619 6.7642 7.6152 7.6197 7.8145 7.8234 8.0357 8.0365 9.5075 9.5094 9.5982 9.6002 10.2732 10.2733 14.2417 14.2471 14.2620 14.2678 14.5524 14.5530 16.0127 16.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 2754 PWs) bands (ev): -45.9875 -45.9875 -22.7293 -22.7286 -22.1102 -22.1092 -22.0347 -22.0344 -14.2660 -14.2660 -6.3132 -6.3119 -5.8069 -5.8017 -5.7836 -5.7806 -0.8407 -0.8368 0.9584 0.9695 1.1982 1.2016 6.2646 6.2675 6.5104 6.5106 6.9159 6.9221 7.5933 7.5937 7.8015 7.8022 8.8665 8.8668 9.2130 9.2450 9.3629 9.4022 9.9461 9.9499 13.8008 13.8010 14.1243 14.1244 14.3071 14.3119 15.4080 15.4084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2754 PWs) bands (ev): -45.9873 -45.9873 -22.7325 -22.7312 -22.1095 -22.1084 -22.0451 -22.0439 -14.2480 -14.2480 -6.1919 -6.1902 -5.7813 -5.7763 -5.7449 -5.7399 -0.9996 -0.9699 0.7475 0.7630 0.9959 1.0278 6.2686 6.2711 6.7107 6.7273 6.9579 6.9721 7.5633 7.6177 7.8071 7.8828 8.2737 8.3026 9.4692 9.4872 9.5490 9.5702 9.9333 9.9370 13.9184 13.9282 14.2014 14.2080 14.3697 14.3745 16.1563 16.1640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2757 PWs) bands (ev): -45.9867 -45.9867 -22.7386 -22.7373 -22.1083 -22.1071 -22.0646 -22.0633 -14.2115 -14.2115 -5.9440 -5.9412 -5.7432 -5.7404 -5.6414 -5.6385 -1.2688 -1.2356 0.4133 0.4275 0.5976 0.6371 6.2117 6.2143 6.8210 6.8351 7.0068 7.0142 7.2904 7.3102 7.8187 7.8515 8.0526 8.0576 9.8089 9.8107 9.8952 9.9040 10.0900 10.0920 14.2812 14.2890 14.4777 14.4847 14.4972 14.5066 17.0408 17.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3318-0.5045 ( 2740 PWs) bands (ev): -45.9864 -45.9864 -22.7414 -22.7407 -22.1075 -22.1064 -22.0735 -22.0732 -14.1931 -14.1930 -5.8206 -5.8187 -5.7243 -5.7228 -5.5810 -5.5776 -1.3875 -1.3610 0.3012 0.3103 0.3727 0.4111 6.0749 6.0755 6.6267 6.6268 6.9477 6.9496 7.4507 7.4760 7.8528 7.8833 8.0241 8.0290 9.9187 9.9187 10.0352 10.0379 10.3082 10.3095 14.5146 14.5182 14.5416 14.5462 14.6851 14.6867 16.8291 16.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -45.9873 -45.9873 -22.7325 -22.7325 -22.1154 -22.1154 -22.0358 -22.0358 -14.2474 -14.2474 -6.0998 -6.0998 -5.8639 -5.8639 -5.8452 -5.8452 -0.8645 -0.8645 0.8856 0.8856 1.2195 1.2195 6.1276 6.1276 6.2846 6.2846 6.5900 6.5900 7.5948 7.5948 7.5977 7.5977 8.7240 8.7240 9.4361 9.4361 9.5815 9.5815 10.1106 10.1106 14.1164 14.1164 14.1443 14.1443 14.4669 14.4669 15.4549 15.4549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2744 PWs) bands (ev): -45.9870 -45.9870 -22.7360 -22.7349 -22.1148 -22.1147 -22.0466 -22.0453 -14.2300 -14.2300 -5.9679 -5.9655 -5.8205 -5.8161 -5.8069 -5.8065 -1.0541 -1.0188 0.6939 0.6948 0.8770 0.9200 6.1333 6.1373 6.5871 6.5883 6.7275 6.7280 7.6306 7.6434 7.7455 7.7483 8.1317 8.1323 9.6258 9.6268 9.7021 9.7041 10.1279 10.1283 14.1843 14.1944 14.2682 14.2693 14.5307 14.5323 16.1807 16.1890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 2752 PWs) bands (ev): -45.9865 -45.9865 -22.7420 -22.7410 -22.1134 -22.1133 -22.0662 -22.0650 -14.1948 -14.1947 -5.7369 -5.7325 -5.7223 -5.7183 -5.6805 -5.6772 -1.3863 -1.3512 0.3274 0.3361 0.3602 0.3908 6.0820 6.0831 6.5898 6.5902 6.9762 6.9777 7.4308 7.4630 7.8526 7.8892 8.0383 8.0462 10.0595 10.0597 10.0657 10.0697 10.1657 10.1703 14.4582 14.4636 14.5908 14.5914 14.6568 14.6584 16.9533 16.9788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5015-0.5045 ( 2784 PWs) bands (ev): -45.9862 -45.9862 -22.7448 -22.7448 -22.1128 -22.1128 -22.0753 -22.0753 -14.1769 -14.1769 -5.6905 -5.6905 -5.6683 -5.6683 -5.5328 -5.5328 -1.5301 -1.5301 0.1354 0.1354 0.1755 0.1755 5.9604 5.9604 6.5922 6.5922 6.6428 6.6428 7.6200 7.6200 8.0656 8.0656 8.0973 8.0973 10.1786 10.1786 10.3153 10.3153 10.3348 10.3348 14.6490 14.6490 14.7154 14.7154 14.7822 14.7822 16.8816 16.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.2381 ev ! total energy = -280.45511251 Ry Harris-Foulkes estimate = -280.45511250 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -73.45250279 Ry hartree contribution = 60.90403592 Ry xc contribution = -61.51514111 Ry ewald contribution = -206.39150452 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file BaTiO3.save init_run : 10.82s CPU 20.90s WALL ( 1 calls) electrons : 255.45s CPU 259.92s WALL ( 1 calls) Called by init_run: wfcinit : 3.79s CPU 5.04s WALL ( 1 calls) potinit : 0.35s CPU 1.83s WALL ( 1 calls) Called by electrons: c_bands : 219.61s CPU 221.53s WALL ( 18 calls) sum_band : 30.91s CPU 31.64s WALL ( 18 calls) v_of_rho : 0.30s CPU 1.27s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.27s CPU 0.85s WALL ( 19 calls) newd : 4.51s CPU 4.79s WALL ( 19 calls) mix_rho : 0.33s CPU 1.48s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.67s WALL ( 2960 calls) cegterg : 212.13s CPU 213.83s WALL ( 1440 calls) Called by sum_band: sum_band:bec : 2.93s CPU 3.52s WALL ( 1440 calls) addusdens : 2.03s CPU 2.03s WALL ( 18 calls) Called by *egterg: h_psi : 104.83s CPU 108.28s WALL ( 5615 calls) s_psi : 11.70s CPU 11.85s WALL ( 5615 calls) g_psi : 0.16s CPU 0.20s WALL ( 4095 calls) cdiaghg : 59.85s CPU 59.19s WALL ( 5535 calls) cegterg:over : 16.06s CPU 14.88s WALL ( 4095 calls) cegterg:upda : 1.35s CPU 2.67s WALL ( 4095 calls) cegterg:last : 0.75s CPU 1.28s WALL ( 1440 calls) Called by h_psi: h_psi:vloc : 82.04s CPU 84.53s WALL ( 5615 calls) h_psi:vnl : 22.65s CPU 23.46s WALL ( 5615 calls) add_vuspsi : 6.70s CPU 8.57s WALL ( 5615 calls) General routines calbec : 22.04s CPU 20.42s WALL ( 7055 calls) fft : 0.61s CPU 1.48s WALL ( 573 calls) ffts : 0.14s CPU 0.21s WALL ( 148 calls) fftw : 92.18s CPU 93.55s WALL ( 830368 calls) interpolate : 0.26s CPU 0.38s WALL ( 148 calls) Parallel routines fft_scatter : 65.76s CPU 66.94s WALL ( 831089 calls) PWSCF : 4m40.27s CPU 5m19.98s WALL This run was terminated on: 16: 4:39 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=