Program PWSCF v.5.1.1 starts on 11Oct2015 at 15:55:33 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 453 76 Max 55 20 7 2113 464 80 Sum 2625 949 293 101241 22019 3727 bravais-lattice index = 14 lattice parameter (alat) = 7.5936 a.u. unit-cell volume = 434.1383 (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)= 7.593649 celldm(2)= 1.000000 celldm(3)= 0.991468 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.003079 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.003079 0.999995 0.000000 ) a(3) = ( 0.000000 0.000000 0.991468 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.003079 -0.000000 ) b(2) = ( 0.000000 1.000005 -0.000000 ) b(3) = ( 0.000000 0.000000 1.008606 ) 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 0.1681010), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3362019), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5043029), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666675 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666675 0.1681010), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666675 0.3362019), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666675 -0.5043029), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333349 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333349 0.1681010), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333349 0.3362019), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333349 -0.5043029), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000024 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000024 0.1681010), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000024 0.3362019), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000024 -0.5043029), wk = 0.0046296 k( 17) = ( 0.1666667 0.0005132 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0005132 0.1681010), wk = 0.0185185 k( 19) = ( 0.1666667 0.0005132 0.3362019), wk = 0.0185185 k( 20) = ( 0.1666667 0.0005132 -0.5043029), wk = 0.0092593 k( 21) = ( 0.1666667 0.1671807 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1671807 0.1681010), wk = 0.0185185 k( 23) = ( 0.1666667 0.1671807 0.3362019), wk = 0.0185185 k( 24) = ( 0.1666667 0.1671807 -0.5043029), wk = 0.0092593 k( 25) = ( 0.1666667 0.3338482 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3338482 0.1681010), wk = 0.0185185 k( 27) = ( 0.1666667 0.3338482 0.3362019), wk = 0.0185185 k( 28) = ( 0.1666667 0.3338482 -0.5043029), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4994891 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4994891 0.1681010), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4994891 0.3362019), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4994891 -0.5043029), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3328217 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3328217 0.1681010), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3328217 0.3362019), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3328217 -0.5043029), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1661542 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1661542 0.1681010), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1661542 0.3362019), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1661542 -0.5043029), wk = 0.0092593 k( 41) = ( 0.3333333 0.0010265 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0010265 0.1681010), wk = 0.0185185 k( 43) = ( 0.3333333 0.0010265 0.3362019), wk = 0.0185185 k( 44) = ( 0.3333333 0.0010265 -0.5043029), wk = 0.0092593 k( 45) = ( 0.3333333 0.1676939 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1676939 0.1681010), wk = 0.0185185 k( 47) = ( 0.3333333 0.1676939 0.3362019), wk = 0.0185185 k( 48) = ( 0.3333333 0.1676939 -0.5043029), wk = 0.0092593 k( 49) = ( 0.3333333 0.3343614 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3343614 0.1681010), wk = 0.0185185 k( 51) = ( 0.3333333 0.3343614 0.3362019), wk = 0.0185185 k( 52) = ( 0.3333333 0.3343614 -0.5043029), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4989759 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4989759 0.1681010), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4989759 0.3362019), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4989759 -0.5043029), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3323084 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3323084 0.1681010), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3323084 0.3362019), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3323084 -0.5043029), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1656410 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1656410 0.1681010), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1656410 0.3362019), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1656410 -0.5043029), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0015397 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0015397 0.1681010), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0015397 0.3362019), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0015397 -0.5043029), wk = 0.0046296 k( 69) = ( -0.5000000 0.1651277 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1651277 0.1681010), wk = 0.0185185 k( 71) = ( -0.5000000 0.1651277 0.3362019), wk = 0.0185185 k( 72) = ( -0.5000000 0.1651277 -0.5043029), wk = 0.0092593 k( 73) = ( -0.5000000 0.3317952 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3317952 0.1681010), wk = 0.0185185 k( 75) = ( -0.5000000 0.3317952 0.3362019), wk = 0.0185185 k( 76) = ( -0.5000000 0.3317952 -0.5043029), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5015421 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5015421 0.1681010), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5015421 0.3362019), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5015421 -0.5043029), 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: 101241 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 ( 2113) G-vector shells 0.01 Mb ( 1017) 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 43.8 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 = 2.3 total cpu time spent up to now is 57.6 secs total energy = -279.78343612 Ry Harris-Foulkes estimate = -280.81021407 Ry estimated scf accuracy < 2.30697446 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-03, avg # of iterations = 4.0 total cpu time spent up to now is 73.9 secs total energy = -280.38618492 Ry Harris-Foulkes estimate = -280.48955019 Ry estimated scf accuracy < 0.31146164 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 85.3 secs total energy = -280.44013401 Ry Harris-Foulkes estimate = -280.44286991 Ry estimated scf accuracy < 0.02549494 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-05, avg # of iterations = 4.3 total cpu time spent up to now is 103.6 secs total energy = -280.44616532 Ry Harris-Foulkes estimate = -280.45740897 Ry estimated scf accuracy < 0.02479211 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.20E-05, avg # of iterations = 4.1 total cpu time spent up to now is 123.3 secs total energy = -280.44478108 Ry Harris-Foulkes estimate = -280.46653467 Ry estimated scf accuracy < 0.07470219 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.20E-05, avg # of iterations = 2.0 total cpu time spent up to now is 134.9 secs total energy = -280.45218780 Ry Harris-Foulkes estimate = -280.45275884 Ry estimated scf accuracy < 0.00279552 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.99E-06, avg # of iterations = 4.1 total cpu time spent up to now is 156.5 secs total energy = -280.45508940 Ry Harris-Foulkes estimate = -280.45573225 Ry estimated scf accuracy < 0.00218035 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.45E-06, avg # of iterations = 1.0 total cpu time spent up to now is 166.5 secs total energy = -280.45512669 Ry Harris-Foulkes estimate = -280.45520786 Ry estimated scf accuracy < 0.00050441 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 3.9 total cpu time spent up to now is 186.2 secs total energy = -280.45529510 Ry Harris-Foulkes estimate = -280.45529174 Ry estimated scf accuracy < 0.00005483 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 1.1 total cpu time spent up to now is 196.2 secs total energy = -280.45528734 Ry Harris-Foulkes estimate = -280.45529617 Ry estimated scf accuracy < 0.00007228 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 1.0 total cpu time spent up to now is 209.4 secs total energy = -280.45528299 Ry Harris-Foulkes estimate = -280.45528905 Ry estimated scf accuracy < 0.00003656 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 1.9 total cpu time spent up to now is 220.5 secs total energy = -280.45528451 Ry Harris-Foulkes estimate = -280.45528542 Ry estimated scf accuracy < 0.00000888 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 4.0 total cpu time spent up to now is 237.0 secs total energy = -280.45528508 Ry Harris-Foulkes estimate = -280.45528523 Ry estimated scf accuracy < 0.00000272 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.80E-09, avg # of iterations = 2.1 total cpu time spent up to now is 248.3 secs total energy = -280.45528522 Ry Harris-Foulkes estimate = -280.45528523 Ry estimated scf accuracy < 0.00000223 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-09, avg # of iterations = 2.1 total cpu time spent up to now is 263.6 secs total energy = -280.45528521 Ry Harris-Foulkes estimate = -280.45528548 Ry estimated scf accuracy < 0.00000323 Ry iteration # 16 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 273.6 secs total energy = -280.45528494 Ry Harris-Foulkes estimate = -280.45528523 Ry estimated scf accuracy < 0.00000218 Ry iteration # 17 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.45E-09, avg # of iterations = 1.1 total cpu time spent up to now is 286.4 secs total energy = -280.45528471 Ry Harris-Foulkes estimate = -280.45528499 Ry estimated scf accuracy < 0.00000095 Ry iteration # 18 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 3.9 total cpu time spent up to now is 300.1 secs total energy = -280.45528484 Ry Harris-Foulkes estimate = -280.45528484 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.36E-11, avg # of iterations = 4.3 total cpu time spent up to now is 324.7 secs total energy = -280.45528490 Ry Harris-Foulkes estimate = -280.45528491 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.36E-11, avg # of iterations = 1.5 total cpu time spent up to now is 338.1 secs total energy = -280.45528489 Ry Harris-Foulkes estimate = -280.45528490 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-11, avg # of iterations = 4.0 total cpu time spent up to now is 359.9 secs total energy = -280.45528490 Ry Harris-Foulkes estimate = -280.45528492 Ry estimated scf accuracy < 0.00000008 Ry iteration # 22 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-11, avg # of iterations = 3.8 total cpu time spent up to now is 376.7 secs total energy = -280.45528490 Ry Harris-Foulkes estimate = -280.45528490 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 2.3 total cpu time spent up to now is 391.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2781 PWs) bands (ev): -46.0884 -46.0884 -22.7853 -22.7853 -22.1401 -22.1401 -22.1159 -22.1159 -14.4215 -14.4215 -6.5298 -6.5298 -5.8875 -5.8875 -5.8417 -5.8417 -0.9599 -0.9599 0.9508 0.9508 0.9601 0.9601 7.9271 7.9271 8.1362 8.1362 8.1558 8.1558 9.0363 9.0363 9.0601 9.0601 9.2082 9.2082 9.8902 9.8902 10.0014 10.0014 10.0543 10.0543 12.3903 12.3903 12.5036 12.5036 12.6061 12.6061 14.5531 14.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2769 PWs) bands (ev): -46.0881 -46.0881 -22.7893 -22.7885 -22.1395 -22.1395 -22.1261 -22.1251 -14.3913 -14.3912 -6.5580 -6.5542 -5.8785 -5.8784 -5.8086 -5.8042 -0.9058 -0.9054 0.9980 0.9982 1.0373 1.0431 7.6128 7.6375 7.9406 7.9597 8.0539 8.0574 8.7534 8.7577 8.7837 8.7861 9.0467 9.0536 9.3582 9.4240 9.8040 9.8432 9.9166 9.9450 12.5921 12.6078 12.8169 12.8219 12.8571 12.8675 14.6153 14.6181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2761 PWs) bands (ev): -46.0875 -46.0875 -22.7969 -22.7961 -22.1451 -22.1443 -22.1383 -22.1382 -14.3293 -14.3292 -6.6909 -6.6878 -5.8600 -5.8599 -5.6366 -5.6326 -0.8019 -0.8014 1.0974 1.0978 1.1999 1.2072 6.7935 6.7992 7.7290 7.7299 7.7786 7.7806 8.3425 8.3927 8.4229 8.4267 8.7219 8.7283 8.8525 8.8695 9.4778 9.4995 9.5583 9.5639 12.6736 12.6768 13.5668 13.5753 13.6670 13.6748 14.6019 14.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5043 ( 2762 PWs) bands (ev): -46.0872 -46.0872 -22.8005 -22.8005 -22.1539 -22.1539 -22.1377 -22.1377 -14.2976 -14.2976 -6.7762 -6.7762 -5.8507 -5.8507 -5.5176 -5.5176 -0.7514 -0.7514 1.1500 1.1500 1.2869 1.2869 6.3917 6.3917 7.5917 7.5917 7.6116 7.6116 8.1698 8.1698 8.2691 8.2691 8.5991 8.5991 8.7398 8.7398 9.3219 9.3219 9.4290 9.4290 12.7097 12.7097 13.9604 13.9604 14.0598 14.0598 14.5831 14.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.0881 -46.0881 -22.7892 -22.7886 -22.1472 -22.1463 -22.1170 -22.1168 -14.3930 -14.3930 -6.5516 -6.5489 -5.8685 -5.8639 -5.8323 -5.8308 -0.9045 -0.9042 1.0007 1.0018 1.0382 1.0418 7.5948 7.6086 7.9483 7.9612 8.0607 8.0631 8.7333 8.7518 8.8250 8.8264 9.0144 9.0196 9.4734 9.4984 9.8088 9.8270 9.9174 9.9378 12.4660 12.4693 12.8899 12.8944 12.9325 12.9433 14.5668 14.5687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2750 PWs) bands (ev): -46.0878 -46.0878 -22.7929 -22.7920 -22.1469 -22.1460 -22.1269 -22.1259 -14.3653 -14.3652 -6.5361 -6.5315 -5.8643 -5.8598 -5.8157 -5.8113 -0.8792 -0.8705 0.9842 0.9865 1.1277 1.1353 7.3824 7.4030 7.7201 7.7413 7.9575 7.9649 8.3237 8.3396 8.5709 8.5752 8.9890 9.0180 9.2145 9.2205 9.7104 9.7499 9.8439 9.8761 12.7785 12.8021 12.9822 12.9920 13.1000 13.1126 14.8975 14.9034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2746 PWs) bands (ev): -46.0873 -46.0873 -22.8004 -22.7994 -22.1498 -22.1488 -22.1417 -22.1408 -14.3086 -14.3085 -6.5945 -6.5902 -5.8468 -5.8428 -5.6804 -5.6755 -0.8230 -0.8023 1.0413 1.0642 1.1954 1.2194 6.7165 6.7227 7.4416 7.4515 7.7110 7.7450 7.7617 7.7855 8.2762 8.3164 8.6843 8.6951 9.0995 9.1240 9.4128 9.4197 9.6513 9.6605 12.9683 12.9832 13.6059 13.6148 13.7227 13.7303 14.9745 14.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5043 ( 2746 PWs) bands (ev): -46.0870 -46.0870 -22.8041 -22.8035 -22.1567 -22.1565 -22.1430 -22.1422 -14.2796 -14.2796 -6.6538 -6.6517 -5.8325 -5.8294 -5.5765 -5.5738 -0.7941 -0.7656 1.0993 1.1348 1.2107 1.2112 6.3446 6.3457 7.3588 7.3608 7.4757 7.4801 7.5962 7.5977 8.1869 8.2434 8.7108 8.7461 8.9245 8.9454 9.3379 9.3647 9.4674 9.4785 13.0014 13.0151 13.9834 13.9874 14.0809 14.0848 14.9646 14.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2753 PWs) bands (ev): -46.0876 -46.0876 -22.7970 -22.7965 -22.1620 -22.1613 -22.1176 -22.1174 -14.3348 -14.3348 -6.6754 -6.6732 -5.8284 -5.8279 -5.7048 -5.7025 -0.7995 -0.7986 1.0935 1.0940 1.2139 1.2190 6.7734 6.7763 7.7380 7.7407 7.7853 7.7869 8.3449 8.3838 8.5398 8.5479 8.6415 8.6445 8.8112 8.8379 9.5901 9.5924 9.6915 9.6972 12.5338 12.5352 13.6362 13.6413 13.6610 13.6677 14.5618 14.5655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2753 PWs) bands (ev): -46.0873 -46.0873 -22.8006 -22.7996 -22.1624 -22.1615 -22.1267 -22.1257 -14.3123 -14.3123 -6.5802 -6.5764 -5.8059 -5.8019 -5.7506 -5.7455 -0.8220 -0.8003 1.0395 1.0647 1.2022 1.2244 6.6999 6.7074 7.4367 7.4544 7.7412 7.7670 7.7944 7.8028 8.2349 8.2750 8.7100 8.7204 9.1186 9.1448 9.4890 9.5108 9.6656 9.6955 12.8732 12.8890 13.6438 13.6614 13.6961 13.7150 14.9608 14.9679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2736 PWs) bands (ev): -46.0868 -46.0868 -22.8075 -22.8066 -22.1654 -22.1643 -22.1412 -22.1402 -14.2665 -14.2664 -6.4216 -6.4159 -5.8270 -5.8218 -5.7265 -5.7223 -0.8443 -0.8180 0.9802 0.9970 1.1742 1.2226 6.4907 6.4960 6.8224 6.8281 7.0690 7.0809 7.7099 7.7225 7.9058 7.9121 8.7331 8.7401 9.1308 9.1444 9.3507 9.3625 9.9949 9.9968 13.5763 13.5966 13.7255 13.7321 14.0066 14.0128 15.1874 15.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.5043 ( 2742 PWs) bands (ev): -46.0865 -46.0865 -22.8110 -22.8105 -22.1688 -22.1686 -22.1456 -22.1453 -14.2431 -14.2431 -6.3756 -6.3720 -5.8168 -5.8122 -5.6931 -5.6905 -0.8519 -0.8256 0.9504 0.9521 1.1876 1.2192 6.2358 6.2377 6.5970 6.6010 6.8424 6.8442 7.5701 7.5715 7.8472 7.8693 8.7668 8.7684 9.1688 9.1840 9.3009 9.3074 10.0747 10.0768 13.6779 13.6903 14.0226 14.0258 14.2547 14.2565 15.2000 15.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.0874 -46.0874 -22.8008 -22.8008 -22.1692 -22.1692 -22.1174 -22.1174 -14.3051 -14.3051 -6.7577 -6.7577 -5.8190 -5.8190 -5.5984 -5.5984 -0.7487 -0.7487 1.1422 1.1422 1.3072 1.3072 6.3746 6.3746 7.6071 7.6071 7.6227 7.6227 8.1983 8.1983 8.4468 8.4468 8.4585 8.4585 8.6249 8.6249 9.4938 9.4938 9.5924 9.5924 12.5689 12.5689 13.9903 13.9903 14.0264 14.0264 14.5548 14.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2754 PWs) bands (ev): -46.0871 -46.0871 -22.8045 -22.8037 -22.1701 -22.1694 -22.1264 -22.1253 -14.2853 -14.2853 -6.6342 -6.6317 -5.7937 -5.7905 -5.6586 -5.6557 -0.7931 -0.7631 1.0913 1.1343 1.2192 1.2263 6.3307 6.3356 7.3125 7.3286 7.5512 7.5750 7.6295 7.6331 8.1307 8.1845 8.6816 8.7127 9.0179 9.0441 9.4574 9.4686 9.4822 9.5151 12.9037 12.9188 13.9928 14.0128 14.0280 14.0484 14.9529 14.9593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2734 PWs) bands (ev): -46.0865 -46.0865 -22.8112 -22.8104 -22.1732 -22.1723 -22.1407 -22.1396 -14.2451 -14.2450 -6.3608 -6.3560 -5.7845 -5.7782 -5.7507 -5.7459 -0.8523 -0.8246 0.9488 0.9573 1.1894 1.2168 6.2396 6.2421 6.5630 6.5661 6.8866 6.8928 7.6395 7.6419 7.7625 7.7803 8.8005 8.8043 9.1587 9.1808 9.3286 9.3598 10.0743 10.0790 13.6447 13.6581 14.0338 14.0383 14.2292 14.2345 15.1977 15.2049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5043 ( 2732 PWs) bands (ev): -46.0863 -46.0863 -22.8143 -22.8143 -22.1760 -22.1760 -22.1454 -22.1454 -14.2246 -14.2246 -6.1983 -6.1983 -5.8383 -5.8383 -5.7500 -5.7500 -0.8685 -0.8685 0.8677 0.8677 1.2209 1.2209 6.0891 6.0891 6.3174 6.3174 6.5681 6.5681 7.5629 7.5629 7.6689 7.6689 8.6499 8.6499 9.3633 9.3633 9.5043 9.5043 10.2508 10.2508 14.0279 14.0279 14.0486 14.0486 14.4120 14.4120 15.2068 15.2068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.0881 -46.0881 -22.7892 -22.7886 -22.1472 -22.1463 -22.1170 -22.1168 -14.3930 -14.3930 -6.5516 -6.5489 -5.8685 -5.8639 -5.8323 -5.8308 -0.9045 -0.9042 1.0007 1.0018 1.0382 1.0418 7.5948 7.6086 7.9483 7.9612 8.0607 8.0631 8.7333 8.7518 8.8250 8.8264 9.0144 9.0196 9.4734 9.4984 9.8088 9.8270 9.9174 9.9378 12.4660 12.4693 12.8899 12.8944 12.9325 12.9433 14.5668 14.5687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2750 PWs) bands (ev): -46.0878 -46.0878 -22.7929 -22.7920 -22.1469 -22.1460 -22.1269 -22.1259 -14.3653 -14.3652 -6.5361 -6.5315 -5.8643 -5.8598 -5.8157 -5.8113 -0.8792 -0.8705 0.9842 0.9865 1.1277 1.1353 7.3824 7.4030 7.7201 7.7413 7.9575 7.9649 8.3237 8.3396 8.5709 8.5752 8.9890 9.0180 9.2145 9.2205 9.7104 9.7499 9.8439 9.8761 12.7785 12.8021 12.9822 12.9920 13.1000 13.1126 14.8975 14.9034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2746 PWs) bands (ev): -46.0873 -46.0873 -22.8004 -22.7994 -22.1498 -22.1488 -22.1417 -22.1408 -14.3086 -14.3085 -6.5945 -6.5902 -5.8468 -5.8428 -5.6804 -5.6755 -0.8230 -0.8023 1.0413 1.0642 1.1954 1.2194 6.7165 6.7227 7.4416 7.4515 7.7110 7.7450 7.7617 7.7855 8.2762 8.3164 8.6843 8.6951 9.0995 9.1240 9.4128 9.4197 9.6513 9.6605 12.9683 12.9832 13.6059 13.6148 13.7227 13.7303 14.9745 14.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0005-0.5043 ( 2746 PWs) bands (ev): -46.0870 -46.0870 -22.8041 -22.8035 -22.1567 -22.1565 -22.1430 -22.1422 -14.2796 -14.2796 -6.6538 -6.6517 -5.8325 -5.8294 -5.5765 -5.5738 -0.7941 -0.7656 1.0993 1.1348 1.2107 1.2112 6.3446 6.3457 7.3588 7.3608 7.4757 7.4801 7.5962 7.5977 8.1869 8.2434 8.7108 8.7461 8.9245 8.9454 9.3379 9.3647 9.4674 9.4785 13.0014 13.0151 13.9834 13.9874 14.0809 14.0848 14.9646 14.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672-0.0000 ( 2758 PWs) bands (ev): -46.0879 -46.0879 -22.7931 -22.7921 -22.1535 -22.1518 -22.1193 -22.1187 -14.3668 -14.3667 -6.5309 -6.5257 -5.8822 -5.8741 -5.8135 -5.8113 -0.8723 -0.8702 0.9905 0.9929 1.1318 1.1347 7.3707 7.4003 7.6408 7.6730 7.9633 7.9733 8.3526 8.3786 8.5954 8.5974 9.1329 9.1373 9.2498 9.2692 9.6398 9.6517 9.8119 9.8418 12.7929 12.8023 12.9957 13.0051 13.0893 13.1074 14.8667 14.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2749 PWs) bands (ev): -46.0876 -46.0876 -22.7967 -22.7954 -22.1529 -22.1511 -22.1293 -22.1282 -14.3411 -14.3410 -6.4886 -6.4823 -5.8653 -5.8568 -5.8129 -5.8077 -0.8822 -0.8639 0.9232 0.9245 1.2127 1.2280 7.1406 7.1546 7.6227 7.6434 7.7133 7.7335 8.2529 8.2749 8.2940 8.3169 8.6842 8.7014 9.3705 9.3780 9.6525 9.6987 9.7505 9.7903 12.9926 13.0201 13.1651 13.1693 13.1971 13.2064 15.5860 15.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2750 PWs) bands (ev): -46.0870 -46.0870 -22.8040 -22.8026 -22.1518 -22.1499 -22.1482 -22.1469 -14.2888 -14.2887 -6.4920 -6.4863 -5.8292 -5.8221 -5.7084 -5.7008 -0.8848 -0.8405 0.9005 0.9298 1.2138 1.2588 6.6354 6.6403 7.2564 7.2622 7.5759 7.5957 7.7846 7.7914 7.9822 8.0386 8.4429 8.4586 9.3658 9.3731 9.4987 9.5148 9.6214 9.6398 13.1505 13.1712 13.6832 13.6879 13.8003 13.8057 15.5829 15.5915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1672-0.5043 ( 2746 PWs) bands (ev): -46.0868 -46.0868 -22.8076 -22.8066 -22.1573 -22.1567 -22.1509 -22.1490 -14.2621 -14.2621 -6.5291 -6.5256 -5.8101 -5.8046 -5.6112 -5.6054 -0.8819 -0.8210 0.9409 0.9764 1.1620 1.2013 6.3106 6.3124 7.1791 7.1799 7.4002 7.4063 7.5900 7.5914 7.9120 7.9639 8.4996 8.5066 9.3543 9.3593 9.3798 9.3841 9.4469 9.4951 13.1889 13.2089 14.0331 14.0343 14.1319 14.1342 15.5592 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -46.0874 -46.0874 -22.8008 -22.7996 -22.1670 -22.1653 -22.1210 -22.1205 -14.3137 -14.3136 -6.5778 -6.5734 -5.8312 -5.8270 -5.7374 -5.7366 -0.8074 -0.8033 1.0588 1.0601 1.2201 1.2212 6.6900 6.6985 7.3531 7.3610 7.7486 7.7642 7.8377 7.8537 8.3124 8.3134 8.8356 8.8367 9.1763 9.1822 9.3671 9.3685 9.6285 9.6423 12.9323 12.9342 13.6508 13.6543 13.6790 13.6911 14.9637 14.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2750 PWs) bands (ev): -46.0871 -46.0871 -22.8042 -22.8028 -22.1668 -22.1649 -22.1307 -22.1295 -14.2923 -14.2922 -6.4767 -6.4713 -5.7997 -5.7951 -5.7661 -5.7644 -0.8741 -0.8440 0.9105 0.9288 1.2283 1.2586 6.6214 6.6298 7.2028 7.2099 7.6037 7.6087 7.8396 7.8505 8.0178 8.0480 8.5396 8.5472 9.3705 9.3777 9.4614 9.4856 9.6011 9.6181 13.1786 13.1904 13.7036 13.7196 13.7321 13.7499 15.5702 15.5774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2747 PWs) bands (ev): -46.0866 -46.0866 -22.8111 -22.8096 -22.1673 -22.1657 -22.1476 -22.1465 -14.2488 -14.2488 -6.3039 -6.2973 -5.8003 -5.7939 -5.7231 -5.7168 -0.9704 -0.9203 0.7719 0.7807 1.0997 1.1646 6.4570 6.4635 6.8786 6.8957 7.0993 7.1085 7.6524 7.6870 7.8882 7.9248 8.2255 8.2549 9.3429 9.3625 9.5481 9.5523 9.9561 9.9611 13.7092 13.7277 13.8485 13.8567 14.0710 14.0766 15.9523 15.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3338-0.5043 ( 2748 PWs) bands (ev): -46.0863 -46.0863 -22.8145 -22.8134 -22.1692 -22.1684 -22.1535 -22.1530 -14.2267 -14.2266 -6.2494 -6.2457 -5.7822 -5.7767 -5.6790 -5.6728 -1.0102 -0.9478 0.7408 0.7522 0.9944 1.0595 6.2252 6.2274 6.8357 6.8373 6.8583 6.8627 7.5560 7.5620 7.8513 7.8922 8.2242 8.2274 9.4153 9.4254 9.4967 9.5077 10.0605 10.0647 13.7953 13.8108 14.1292 14.1296 14.3163 14.3177 15.9604 15.9695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.0871 -46.0871 -22.8045 -22.8039 -22.1738 -22.1729 -22.1212 -22.1210 -14.2869 -14.2869 -6.6321 -6.6309 -5.8038 -5.8038 -5.6585 -5.6573 -0.7749 -0.7700 1.1181 1.1205 1.2312 1.2317 6.3339 6.3385 7.2817 7.2939 7.5410 7.5610 7.6141 7.6144 8.2418 8.2426 8.7150 8.7152 9.2391 9.2434 9.2816 9.2826 9.4080 9.4123 12.9698 12.9698 13.9968 13.9971 14.0307 14.0375 14.9733 14.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2752 PWs) bands (ev): -46.0869 -46.0869 -22.8079 -22.8068 -22.1738 -22.1727 -22.1307 -22.1296 -14.2676 -14.2676 -6.5074 -6.5048 -5.7734 -5.7705 -5.6917 -5.6887 -0.8656 -0.8299 0.9538 0.9800 1.1721 1.2033 6.3108 6.3160 7.1288 7.1299 7.4941 7.5014 7.5708 7.5771 7.9419 7.9661 8.6406 8.6480 9.3116 9.3273 9.3729 9.3811 9.4348 9.4552 13.2226 13.2335 14.0329 14.0408 14.0726 14.0818 15.5473 15.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2750 PWs) bands (ev): -46.0863 -46.0863 -22.8146 -22.8135 -22.1750 -22.1739 -22.1470 -22.1459 -14.2286 -14.2286 -6.2339 -6.2293 -5.7636 -5.7591 -5.7214 -5.7151 -0.9994 -0.9581 0.7443 0.7596 0.9989 1.0497 6.2399 6.2425 6.7425 6.7631 6.9385 6.9581 7.5765 7.6281 7.7995 7.8731 8.2392 8.2718 9.4092 9.4238 9.4686 9.4857 10.0670 10.0698 13.8297 13.8394 14.1238 14.1306 14.2847 14.2896 15.9464 15.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995-0.5043 ( 2740 PWs) bands (ev): -46.0860 -46.0860 -22.8178 -22.8172 -22.1767 -22.1762 -22.1529 -22.1528 -14.2087 -14.2087 -6.0728 -6.0714 -5.7967 -5.7959 -5.7120 -5.7086 -1.0527 -1.0172 0.6766 0.6803 0.8911 0.9385 6.0877 6.0880 6.5696 6.5702 6.7586 6.7607 7.6497 7.6580 7.7931 7.8041 8.0194 8.0198 9.5394 9.5433 9.6250 9.6270 10.2673 10.2674 14.1467 14.1545 14.1698 14.1711 14.4707 14.4708 15.9438 15.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2754 PWs) bands (ev): -46.0874 -46.0874 -22.8002 -22.8002 -22.1662 -22.1661 -22.1208 -22.1208 -14.3142 -14.3142 -6.5735 -6.5725 -5.8278 -5.8260 -5.7392 -5.7388 -0.8089 -0.8056 1.0603 1.0633 1.2106 1.2122 6.7203 6.7227 7.4823 7.4989 7.6502 7.6610 7.7742 7.7747 8.3042 8.3042 8.8058 8.8072 9.2519 9.2553 9.3610 9.3620 9.6017 9.6033 12.9509 12.9521 13.6569 13.6588 13.7091 13.7095 14.9695 14.9709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2750 PWs) bands (ev): -46.0871 -46.0871 -22.8039 -22.8030 -22.1660 -22.1656 -22.1306 -22.1296 -14.2927 -14.2927 -6.4738 -6.4707 -5.7972 -5.7931 -5.7686 -5.7649 -0.8734 -0.8481 0.9115 0.9279 1.2250 1.2500 6.6508 6.6547 7.2608 7.2642 7.5991 7.6029 7.7583 7.7726 8.0080 8.0416 8.5347 8.5461 9.4023 9.4170 9.4494 9.4566 9.5871 9.5936 13.1889 13.2003 13.7065 13.7144 13.7760 13.7839 15.5654 15.5706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2748 PWs) bands (ev): -46.0866 -46.0866 -22.8108 -22.8099 -22.1668 -22.1661 -22.1476 -22.1465 -14.2490 -14.2490 -6.3052 -6.2999 -5.7973 -5.7939 -5.7194 -5.7160 -0.9587 -0.9346 0.7713 0.7823 1.1144 1.1398 6.4779 6.4810 6.8846 6.9014 7.1101 7.1188 7.6663 7.7189 7.8738 7.9292 8.2046 8.2214 9.2754 9.2811 9.5632 9.5699 9.9558 9.9597 13.7737 13.7896 13.8525 13.8634 14.0629 14.0685 15.9291 15.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328-0.5043 ( 2744 PWs) bands (ev): -46.0863 -46.0863 -22.8139 -22.8139 -22.1687 -22.1687 -22.1533 -22.1533 -14.2268 -14.2268 -6.2537 -6.2510 -5.7775 -5.7746 -5.6732 -5.6728 -0.9831 -0.9777 0.7491 0.7503 1.0165 1.0224 6.2321 6.2334 6.8495 6.8518 6.8715 6.8750 7.6013 7.6018 7.8620 7.8658 8.1893 8.1921 9.3469 9.3485 9.4965 9.5007 10.0632 10.0640 13.8742 13.8749 14.1362 14.1408 14.3058 14.3083 15.9363 15.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.0879 -46.0879 -22.7926 -22.7926 -22.1526 -22.1526 -22.1190 -22.1190 -14.3672 -14.3672 -6.5256 -6.5256 -5.8770 -5.8770 -5.8134 -5.8134 -0.8732 -0.8732 0.9925 0.9925 1.1265 1.1265 7.4015 7.4015 7.7429 7.7429 7.9777 7.9777 8.2402 8.2402 8.5869 8.5869 9.1818 9.1818 9.2495 9.2495 9.6341 9.6341 9.7913 9.7913 12.8961 12.8961 12.9262 12.9262 13.1476 13.1476 14.8776 14.8776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2748 PWs) bands (ev): -46.0876 -46.0876 -22.7964 -22.7956 -22.1519 -22.1519 -22.1292 -22.1282 -14.3415 -14.3414 -6.4859 -6.4822 -5.8603 -5.8597 -5.8117 -5.8087 -0.8806 -0.8693 0.9227 0.9230 1.2115 1.2208 7.1654 7.1740 7.6751 7.6777 7.7352 7.7375 8.2305 8.2415 8.2783 8.2804 8.6590 8.6692 9.4140 9.4189 9.6248 9.6345 9.7372 9.7402 13.0550 13.0764 13.1645 13.1660 13.2185 13.2302 15.5721 15.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2755 PWs) bands (ev): -46.0870 -46.0870 -22.8037 -22.8029 -22.1509 -22.1507 -22.1482 -22.1470 -14.2890 -14.2889 -6.4930 -6.4889 -5.8239 -5.8236 -5.7046 -5.7008 -0.8697 -0.8594 0.9134 0.9141 1.2289 1.2384 6.6432 6.6487 7.2620 7.2651 7.6125 7.6132 7.8303 7.8372 8.0036 8.0077 8.4393 8.4423 9.2887 9.2905 9.4759 9.4782 9.6050 9.6092 13.2762 13.2818 13.7050 13.7095 13.7682 13.7731 15.5413 15.5439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1662-0.5043 ( 2754 PWs) bands (ev): -46.0868 -46.0868 -22.8071 -22.8071 -22.1570 -22.1570 -22.1500 -22.1500 -14.2622 -14.2622 -6.5305 -6.5305 -5.8053 -5.8053 -5.6054 -5.6054 -0.8536 -0.8536 0.9598 0.9598 1.1768 1.1768 6.3128 6.3128 7.2001 7.2001 7.4760 7.4760 7.5653 7.5653 7.9285 7.9285 8.5662 8.5662 9.1702 9.1702 9.3848 9.3848 9.4593 9.4593 13.3214 13.3214 14.0451 14.0451 14.1213 14.1213 15.5140 15.5140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.0876 -46.0876 -22.7970 -22.7965 -22.1620 -22.1613 -22.1176 -22.1174 -14.3348 -14.3348 -6.6754 -6.6732 -5.8284 -5.8279 -5.7048 -5.7025 -0.7995 -0.7986 1.0935 1.0940 1.2139 1.2190 6.7734 6.7763 7.7380 7.7407 7.7853 7.7869 8.3449 8.3838 8.5398 8.5479 8.6415 8.6445 8.8112 8.8379 9.5901 9.5924 9.6915 9.6972 12.5338 12.5352 13.6362 13.6413 13.6610 13.6677 14.5618 14.5655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2753 PWs) bands (ev): -46.0873 -46.0873 -22.8006 -22.7996 -22.1624 -22.1615 -22.1267 -22.1257 -14.3123 -14.3123 -6.5802 -6.5764 -5.8059 -5.8019 -5.7506 -5.7455 -0.8220 -0.8003 1.0395 1.0647 1.2022 1.2244 6.6999 6.7074 7.4367 7.4544 7.7412 7.7670 7.7944 7.8028 8.2349 8.2750 8.7100 8.7204 9.1186 9.1448 9.4890 9.5108 9.6656 9.6955 12.8732 12.8890 13.6438 13.6614 13.6961 13.7150 14.9608 14.9679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2736 PWs) bands (ev): -46.0868 -46.0868 -22.8075 -22.8066 -22.1654 -22.1643 -22.1412 -22.1402 -14.2665 -14.2664 -6.4216 -6.4159 -5.8270 -5.8218 -5.7265 -5.7223 -0.8443 -0.8180 0.9802 0.9970 1.1742 1.2226 6.4907 6.4960 6.8224 6.8281 7.0690 7.0809 7.7099 7.7225 7.9058 7.9121 8.7331 8.7401 9.1308 9.1444 9.3507 9.3624 9.9949 9.9968 13.5763 13.5966 13.7255 13.7321 14.0066 14.0128 15.1874 15.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0010-0.5043 ( 2742 PWs) bands (ev): -46.0865 -46.0865 -22.8110 -22.8105 -22.1688 -22.1686 -22.1456 -22.1453 -14.2431 -14.2431 -6.3756 -6.3720 -5.8168 -5.8122 -5.6931 -5.6905 -0.8519 -0.8256 0.9504 0.9521 1.1876 1.2192 6.2358 6.2377 6.5970 6.6010 6.8424 6.8442 7.5701 7.5715 7.8472 7.8693 8.7668 8.7684 9.1688 9.1840 9.3009 9.3074 10.0747 10.0768 13.6779 13.6903 14.0226 14.0258 14.2547 14.2565 15.2000 15.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2751 PWs) bands (ev): -46.0874 -46.0874 -22.8008 -22.7996 -22.1670 -22.1653 -22.1210 -22.1205 -14.3137 -14.3136 -6.5778 -6.5734 -5.8312 -5.8270 -5.7374 -5.7366 -0.8074 -0.8033 1.0588 1.0601 1.2201 1.2212 6.6900 6.6985 7.3531 7.3610 7.7486 7.7642 7.8377 7.8537 8.3124 8.3134 8.8356 8.8367 9.1763 9.1822 9.3671 9.3685 9.6285 9.6423 12.9323 12.9342 13.6508 13.6543 13.6790 13.6911 14.9637 14.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2750 PWs) bands (ev): -46.0871 -46.0871 -22.8042 -22.8028 -22.1668 -22.1649 -22.1307 -22.1295 -14.2923 -14.2922 -6.4767 -6.4713 -5.7997 -5.7951 -5.7661 -5.7644 -0.8741 -0.8440 0.9105 0.9288 1.2283 1.2586 6.6214 6.6298 7.2028 7.2099 7.6037 7.6087 7.8396 7.8505 8.0178 8.0480 8.5396 8.5472 9.3705 9.3777 9.4614 9.4856 9.6011 9.6181 13.1786 13.1904 13.7036 13.7196 13.7321 13.7499 15.5702 15.5774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2747 PWs) bands (ev): -46.0866 -46.0866 -22.8111 -22.8096 -22.1673 -22.1657 -22.1476 -22.1465 -14.2488 -14.2488 -6.3039 -6.2973 -5.8003 -5.7939 -5.7231 -5.7168 -0.9704 -0.9203 0.7719 0.7807 1.0997 1.1646 6.4570 6.4635 6.8786 6.8957 7.0993 7.1085 7.6524 7.6870 7.8882 7.9248 8.2255 8.2549 9.3429 9.3625 9.5481 9.5523 9.9561 9.9611 13.7092 13.7277 13.8485 13.8567 14.0710 14.0766 15.9523 15.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1677-0.5043 ( 2748 PWs) bands (ev): -46.0863 -46.0863 -22.8145 -22.8134 -22.1692 -22.1684 -22.1535 -22.1530 -14.2267 -14.2266 -6.2494 -6.2457 -5.7822 -5.7767 -5.6790 -5.6728 -1.0102 -0.9478 0.7408 0.7522 0.9944 1.0595 6.2252 6.2274 6.8357 6.8373 6.8583 6.8627 7.5560 7.5620 7.8513 7.8922 8.2242 8.2274 9.4153 9.4254 9.4967 9.5077 10.0605 10.0647 13.7953 13.8108 14.1292 14.1296 14.3163 14.3177 15.9604 15.9695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3344-0.0000 ( 2734 PWs) bands (ev): -46.0869 -46.0869 -22.8079 -22.8067 -22.1781 -22.1761 -22.1251 -22.1246 -14.2712 -14.2711 -6.4022 -6.3953 -5.8626 -5.8526 -5.7445 -5.7421 -0.8198 -0.8138 1.0091 1.0100 1.2128 1.2128 6.4868 6.4949 6.7014 6.7046 7.1875 7.2032 7.7270 7.7291 7.9240 7.9254 8.9701 8.9807 9.0074 9.0093 9.3521 9.3743 9.9175 9.9190 13.6032 13.6091 13.7254 13.7315 13.9758 13.9852 15.2425 15.2428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3344 0.1681 ( 2741 PWs) bands (ev): -46.0866 -46.0866 -22.8112 -22.8097 -22.1774 -22.1755 -22.1352 -22.1340 -14.2520 -14.2520 -6.2854 -6.2779 -5.8278 -5.8198 -5.7337 -5.7330 -0.9575 -0.9157 0.7767 0.8024 1.1172 1.1613 6.4602 6.4659 6.7856 6.8085 7.1967 7.2028 7.6506 7.7367 7.8774 7.9640 8.2590 8.2850 9.3462 9.3511 9.5951 9.6055 9.8690 9.8774 13.7447 13.7590 13.8330 13.8471 14.0369 14.0463 16.0189 16.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3344 0.3362 ( 2745 PWs) bands (ev): -46.0861 -46.0861 -22.8178 -22.8164 -22.1761 -22.1741 -22.1542 -22.1530 -14.2131 -14.2131 -6.0645 -6.0570 -5.7577 -5.7509 -5.6941 -5.6883 -1.1754 -1.1170 0.5063 0.5122 0.8036 0.8751 6.3893 6.3915 6.9167 6.9301 6.9523 6.9591 7.3896 7.3939 7.7973 7.8373 8.0046 8.0071 9.7437 9.7626 9.7993 9.8122 9.9814 9.9842 14.0914 14.1067 14.1676 14.1785 14.2253 14.2303 17.0638 17.0753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3344-0.5043 ( 2746 PWs) bands (ev): -46.0858 -46.0858 -22.8211 -22.8200 -22.1753 -22.1734 -22.1632 -22.1626 -14.1934 -14.1934 -5.9759 -5.9733 -5.7187 -5.7146 -5.6461 -5.6386 -1.2703 -1.2042 0.4189 0.4315 0.6077 0.6705 6.1674 6.1694 6.7918 6.7927 6.9950 6.9953 7.2797 7.3135 7.8057 7.8750 8.0426 8.0450 9.7428 9.7437 9.9719 9.9860 10.1083 10.1110 14.2020 14.2118 14.3637 14.3642 14.4586 14.4607 16.9218 16.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.0867 -46.0867 -22.8114 -22.8108 -22.1839 -22.1829 -22.1262 -22.1259 -14.2499 -14.2498 -6.3445 -6.3413 -5.8093 -5.8030 -5.7739 -5.7711 -0.8241 -0.8199 0.9774 0.9802 1.2166 1.2172 6.2496 6.2517 6.5464 6.5470 6.8863 6.8918 7.6221 7.6224 7.8315 7.8320 8.8537 8.8540 9.1837 9.2200 9.3270 9.3735 9.9849 9.9902 13.6816 13.6817 14.0125 14.0126 14.2136 14.2176 15.2960 15.2962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2755 PWs) bands (ev): -46.0864 -46.0864 -22.8147 -22.8136 -22.1832 -22.1822 -22.1363 -22.1352 -14.2318 -14.2318 -6.2177 -6.2143 -5.7731 -5.7646 -5.7536 -5.7447 -0.9909 -0.9449 0.7597 0.7775 1.0049 1.0583 6.2483 6.2501 6.7375 6.7563 6.9394 6.9570 7.5749 7.6211 7.8270 7.8944 8.2528 8.2848 9.4462 9.4629 9.5237 9.5419 9.9733 9.9772 13.8251 13.8332 14.1057 14.1117 14.2744 14.2785 16.0584 16.0651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2758 PWs) bands (ev): -46.0859 -46.0859 -22.8212 -22.8201 -22.1821 -22.1811 -22.1552 -22.1540 -14.1952 -14.1952 -5.9508 -5.9469 -5.7294 -5.7254 -5.6690 -5.6665 -1.2598 -1.2094 0.4252 0.4453 0.6060 0.6667 6.1887 6.1909 6.7993 6.8116 6.9633 6.9675 7.3027 7.3193 7.8243 7.8606 8.0538 8.0572 9.8030 9.8041 9.9233 9.9317 10.0893 10.0912 14.2145 14.2209 14.3826 14.3905 14.4051 14.4151 17.0197 17.0296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4990-0.5043 ( 2742 PWs) bands (ev): -46.0856 -46.0856 -22.8243 -22.8237 -22.1816 -22.1806 -22.1636 -22.1634 -14.1767 -14.1767 -5.8089 -5.8052 -5.7102 -5.7066 -5.6276 -5.6231 -1.3738 -1.3384 0.3212 0.3297 0.3818 0.4298 6.0375 6.0378 6.5758 6.5761 6.9247 6.9263 7.4490 7.4769 7.8569 7.8978 8.0333 8.0339 9.9573 9.9575 10.0364 10.0399 10.3010 10.3022 14.4445 14.4486 14.4565 14.4585 14.5957 14.5961 16.8531 16.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.0869 -46.0869 -22.8073 -22.8073 -22.1771 -22.1771 -22.1249 -22.1249 -14.2717 -14.2717 -6.3959 -6.3959 -5.8521 -5.8521 -5.7488 -5.7488 -0.8189 -0.8189 1.0078 1.0078 1.2075 1.2075 6.5219 6.5219 6.8934 6.8934 6.9612 6.9612 7.7455 7.7455 7.9036 7.9036 8.9476 8.9476 9.0044 9.0044 9.4105 9.4105 9.9160 9.9160 13.6519 13.6519 13.7021 13.7021 13.9875 13.9875 15.2562 15.2562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2743 PWs) bands (ev): -46.0866 -46.0866 -22.8109 -22.8100 -22.1764 -22.1764 -22.1351 -22.1341 -14.2524 -14.2524 -6.2809 -6.2787 -5.8185 -5.8184 -5.7384 -5.7378 -0.9567 -0.9205 0.7872 0.7877 1.1133 1.1589 6.4960 6.5002 6.9522 6.9529 7.0093 7.0218 7.6768 7.6830 7.8908 7.8926 8.2755 8.3001 9.3496 9.3658 9.6081 9.6083 9.8714 9.8724 13.7445 13.7542 13.8480 13.8493 14.0582 14.0609 16.0332 16.0392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2748 PWs) bands (ev): -46.0861 -46.0861 -22.8175 -22.8167 -22.1751 -22.1750 -22.1542 -22.1531 -14.2134 -14.2134 -6.0665 -6.0616 -5.7489 -5.7484 -5.6926 -5.6908 -1.1653 -1.1304 0.5074 0.5093 0.8175 0.8565 6.4253 6.4270 6.9362 6.9467 6.9481 6.9495 7.3582 7.3596 7.7984 7.8198 7.9990 8.0031 9.7144 9.7155 9.8042 9.8084 10.0002 10.0013 14.1131 14.1242 14.1938 14.1982 14.2104 14.2142 17.0660 17.0701 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 = 0.3333-0.3323-0.5043 ( 2738 PWs) bands (ev): -46.0858 -46.0858 -22.8205 -22.8205 -22.1743 -22.1743 -22.1629 -22.1629 -14.1935 -14.1935 -5.9829 -5.9829 -5.7100 -5.7100 -5.6391 -5.6391 -1.2387 -1.2387 0.4282 0.4282 0.6333 0.6333 6.1845 6.1845 6.8387 6.8387 6.9474 6.9474 7.3155 7.3155 7.8262 7.8262 8.0380 8.0380 9.6961 9.6961 9.9794 9.9794 10.1134 10.1134 14.2395 14.2395 14.3773 14.3773 14.4469 14.4469 16.9503 16.9503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1656-0.0000 ( 2754 PWs) bands (ev): -46.0874 -46.0874 -22.8002 -22.8002 -22.1662 -22.1661 -22.1208 -22.1208 -14.3142 -14.3142 -6.5735 -6.5725 -5.8278 -5.8260 -5.7392 -5.7388 -0.8089 -0.8056 1.0603 1.0633 1.2106 1.2122 6.7203 6.7227 7.4823 7.4989 7.6502 7.6610 7.7742 7.7747 8.3042 8.3042 8.8058 8.8072 9.2519 9.2553 9.3610 9.3620 9.6017 9.6033 12.9509 12.9521 13.6569 13.6588 13.7091 13.7095 14.9695 14.9709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1656 0.1681 ( 2750 PWs) bands (ev): -46.0871 -46.0871 -22.8039 -22.8030 -22.1660 -22.1656 -22.1306 -22.1296 -14.2927 -14.2927 -6.4738 -6.4707 -5.7972 -5.7931 -5.7686 -5.7649 -0.8734 -0.8481 0.9115 0.9279 1.2250 1.2500 6.6508 6.6547 7.2608 7.2642 7.5991 7.6029 7.7583 7.7726 8.0080 8.0416 8.5347 8.5461 9.4023 9.4170 9.4494 9.4566 9.5871 9.5936 13.1889 13.2003 13.7065 13.7144 13.7760 13.7839 15.5654 15.5706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1656 0.3362 ( 2748 PWs) bands (ev): -46.0866 -46.0866 -22.8108 -22.8099 -22.1668 -22.1661 -22.1476 -22.1465 -14.2490 -14.2490 -6.3052 -6.2999 -5.7973 -5.7939 -5.7194 -5.7160 -0.9587 -0.9346 0.7713 0.7823 1.1144 1.1398 6.4779 6.4810 6.8846 6.9015 7.1101 7.1188 7.6663 7.7189 7.8738 7.9292 8.2046 8.2214 9.2754 9.2811 9.5632 9.5699 9.9558 9.9597 13.7737 13.7896 13.8525 13.8634 14.0629 14.0685 15.9291 15.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1656-0.5043 ( 2744 PWs) bands (ev): -46.0863 -46.0863 -22.8139 -22.8139 -22.1687 -22.1687 -22.1533 -22.1533 -14.2268 -14.2268 -6.2537 -6.2510 -5.7775 -5.7746 -5.6732 -5.6728 -0.9831 -0.9777 0.7491 0.7503 1.0165 1.0224 6.2321 6.2334 6.8495 6.8518 6.8715 6.8750 7.6013 7.6018 7.8620 7.8658 8.1893 8.1921 9.3469 9.3485 9.4965 9.5007 10.0632 10.0640 13.8742 13.8749 14.1362 14.1408 14.3058 14.3083 15.9363 15.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.0874 -46.0874 -22.8008 -22.8008 -22.1692 -22.1692 -22.1174 -22.1174 -14.3051 -14.3051 -6.7577 -6.7577 -5.8190 -5.8190 -5.5984 -5.5984 -0.7487 -0.7487 1.1422 1.1422 1.3072 1.3072 6.3746 6.3746 7.6071 7.6071 7.6227 7.6227 8.1983 8.1983 8.4468 8.4468 8.4585 8.4585 8.6249 8.6249 9.4938 9.4938 9.5924 9.5924 12.5689 12.5689 13.9903 13.9903 14.0264 14.0264 14.5548 14.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2754 PWs) bands (ev): -46.0871 -46.0871 -22.8045 -22.8037 -22.1701 -22.1694 -22.1264 -22.1253 -14.2853 -14.2853 -6.6342 -6.6317 -5.7937 -5.7905 -5.6586 -5.6557 -0.7931 -0.7631 1.0913 1.1343 1.2192 1.2263 6.3307 6.3356 7.3125 7.3286 7.5512 7.5750 7.6295 7.6331 8.1308 8.1845 8.6816 8.7127 9.0179 9.0441 9.4575 9.4686 9.4822 9.5151 12.9037 12.9188 13.9928 14.0128 14.0280 14.0484 14.9529 14.9593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2734 PWs) bands (ev): -46.0865 -46.0865 -22.8112 -22.8104 -22.1732 -22.1723 -22.1407 -22.1396 -14.2451 -14.2450 -6.3608 -6.3560 -5.7845 -5.7782 -5.7507 -5.7459 -0.8523 -0.8246 0.9488 0.9573 1.1894 1.2168 6.2396 6.2421 6.5630 6.5661 6.8866 6.8928 7.6395 7.6419 7.7625 7.7803 8.8005 8.8043 9.1587 9.1808 9.3286 9.3598 10.0743 10.0790 13.6447 13.6581 14.0338 14.0383 14.2292 14.2345 15.1977 15.2049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0015-0.5043 ( 2732 PWs) bands (ev): -46.0863 -46.0863 -22.8143 -22.8143 -22.1760 -22.1760 -22.1454 -22.1454 -14.2246 -14.2246 -6.1983 -6.1983 -5.8383 -5.8383 -5.7500 -5.7500 -0.8685 -0.8685 0.8677 0.8677 1.2209 1.2209 6.0891 6.0891 6.3174 6.3174 6.5681 6.5681 7.5629 7.5629 7.6689 7.6689 8.6499 8.6499 9.3633 9.3633 9.5043 9.5043 10.2508 10.2508 14.0279 14.0279 14.0486 14.0486 14.4120 14.4120 15.2068 15.2068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1651 0.0000 ( 2756 PWs) bands (ev): -46.0871 -46.0871 -22.8045 -22.8039 -22.1738 -22.1729 -22.1212 -22.1210 -14.2869 -14.2869 -6.6321 -6.6309 -5.8038 -5.8038 -5.6585 -5.6572 -0.7749 -0.7700 1.1181 1.1205 1.2312 1.2317 6.3339 6.3385 7.2817 7.2939 7.5410 7.5610 7.6141 7.6144 8.2419 8.2426 8.7150 8.7152 9.2391 9.2434 9.2816 9.2826 9.4080 9.4123 12.9698 12.9698 13.9968 13.9971 14.0307 14.0375 14.9733 14.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1651 0.1681 ( 2752 PWs) bands (ev): -46.0869 -46.0869 -22.8079 -22.8068 -22.1738 -22.1727 -22.1307 -22.1296 -14.2676 -14.2676 -6.5074 -6.5048 -5.7734 -5.7705 -5.6917 -5.6887 -0.8656 -0.8299 0.9538 0.9800 1.1721 1.2033 6.3108 6.3160 7.1288 7.1299 7.4941 7.5014 7.5708 7.5771 7.9419 7.9661 8.6406 8.6480 9.3116 9.3273 9.3729 9.3811 9.4348 9.4552 13.2226 13.2335 14.0329 14.0408 14.0726 14.0818 15.5473 15.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1651 0.3362 ( 2750 PWs) bands (ev): -46.0863 -46.0863 -22.8146 -22.8135 -22.1750 -22.1739 -22.1470 -22.1459 -14.2286 -14.2286 -6.2339 -6.2293 -5.7636 -5.7591 -5.7214 -5.7151 -0.9994 -0.9581 0.7443 0.7596 0.9989 1.0497 6.2399 6.2425 6.7425 6.7631 6.9385 6.9581 7.5765 7.6281 7.7995 7.8731 8.2392 8.2718 9.4092 9.4238 9.4686 9.4857 10.0670 10.0698 13.8297 13.8394 14.1239 14.1306 14.2847 14.2896 15.9464 15.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1651-0.5043 ( 2740 PWs) bands (ev): -46.0860 -46.0860 -22.8178 -22.8172 -22.1767 -22.1762 -22.1529 -22.1528 -14.2087 -14.2087 -6.0728 -6.0714 -5.7967 -5.7959 -5.7120 -5.7086 -1.0527 -1.0172 0.6766 0.6803 0.8911 0.9385 6.0877 6.0880 6.5696 6.5702 6.7586 6.7607 7.6497 7.6580 7.7931 7.8041 8.0194 8.0198 9.5394 9.5433 9.6250 9.6270 10.2673 10.2674 14.1467 14.1545 14.1698 14.1711 14.4707 14.4708 15.9438 15.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.0867 -46.0867 -22.8114 -22.8108 -22.1839 -22.1829 -22.1262 -22.1259 -14.2499 -14.2498 -6.3445 -6.3413 -5.8093 -5.8030 -5.7739 -5.7711 -0.8241 -0.8199 0.9774 0.9802 1.2166 1.2172 6.2496 6.2517 6.5464 6.5470 6.8863 6.8918 7.6221 7.6224 7.8315 7.8320 8.8537 8.8540 9.1837 9.2200 9.3270 9.3735 9.9849 9.9902 13.6816 13.6817 14.0125 14.0126 14.2136 14.2176 15.2960 15.2962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2755 PWs) bands (ev): -46.0864 -46.0864 -22.8147 -22.8136 -22.1832 -22.1822 -22.1363 -22.1352 -14.2318 -14.2318 -6.2177 -6.2143 -5.7731 -5.7646 -5.7536 -5.7447 -0.9909 -0.9449 0.7597 0.7775 1.0049 1.0583 6.2483 6.2501 6.7375 6.7563 6.9394 6.9570 7.5749 7.6211 7.8270 7.8944 8.2528 8.2848 9.4462 9.4629 9.5237 9.5419 9.9733 9.9772 13.8251 13.8332 14.1057 14.1117 14.2744 14.2785 16.0584 16.0651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2758 PWs) bands (ev): -46.0859 -46.0859 -22.8212 -22.8201 -22.1821 -22.1811 -22.1552 -22.1540 -14.1952 -14.1952 -5.9508 -5.9469 -5.7294 -5.7254 -5.6690 -5.6665 -1.2598 -1.2094 0.4252 0.4453 0.6060 0.6667 6.1887 6.1909 6.7993 6.8116 6.9633 6.9675 7.3027 7.3193 7.8243 7.8606 8.0538 8.0572 9.8030 9.8041 9.9233 9.9317 10.0893 10.0912 14.2145 14.2209 14.3826 14.3905 14.4051 14.4151 17.0197 17.0296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3318-0.5043 ( 2742 PWs) bands (ev): -46.0856 -46.0856 -22.8243 -22.8237 -22.1816 -22.1806 -22.1636 -22.1634 -14.1767 -14.1767 -5.8089 -5.8052 -5.7102 -5.7066 -5.6276 -5.6231 -1.3738 -1.3384 0.3212 0.3297 0.3818 0.4298 6.0375 6.0378 6.5758 6.5761 6.9247 6.9263 7.4490 7.4769 7.8569 7.8978 8.0333 8.0339 9.9573 9.9575 10.0364 10.0399 10.3010 10.3022 14.4445 14.4486 14.4565 14.4585 14.5957 14.5961 16.8531 16.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.0864 -46.0864 -22.8146 -22.8146 -22.1890 -22.1890 -22.1275 -22.1275 -14.2311 -14.2311 -6.1537 -6.1537 -5.8484 -5.8484 -5.8295 -5.8295 -0.8472 -0.8472 0.9013 0.9013 1.2368 1.2368 6.1110 6.1110 6.3043 6.3043 6.5691 6.5691 7.6300 7.6300 7.6327 7.6327 8.6917 8.6917 9.4048 9.4048 9.5451 9.5451 10.1545 10.1545 14.0049 14.0049 14.0306 14.0306 14.3771 14.3771 15.3491 15.3491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1681 ( 2744 PWs) bands (ev): -46.0862 -46.0862 -22.8181 -22.8172 -22.1883 -22.1883 -22.1379 -22.1369 -14.2136 -14.2136 -6.0204 -6.0181 -5.8056 -5.7999 -5.7917 -5.7908 -1.0454 -0.9930 0.7058 0.7074 0.8888 0.9515 6.1083 6.1105 6.5690 6.5699 6.7530 6.7545 7.6508 7.6746 7.7716 7.7766 8.0828 8.0864 9.5933 9.5999 9.6688 9.6704 10.1705 10.1706 14.1051 14.1139 14.1601 14.1615 14.4401 14.4413 16.0956 16.1028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3362 ( 2752 PWs) bands (ev): -46.0856 -46.0856 -22.8245 -22.8236 -22.1870 -22.1870 -22.1571 -22.1560 -14.1783 -14.1783 -5.7478 -5.7367 -5.7170 -5.7046 -5.7018 -5.6981 -1.3772 -1.3250 0.3326 0.3441 0.3793 0.4258 6.0518 6.0525 6.5740 6.5744 6.9185 6.9202 7.4487 7.4855 7.8556 7.9052 8.0395 8.0462 10.0443 10.0458 10.0530 10.0539 10.2047 10.2073 14.4044 14.4096 14.4886 14.4892 14.5668 14.5689 16.9610 16.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5015-0.5043 ( 2784 PWs) bands (ev): -46.0854 -46.0854 -22.8276 -22.8276 -22.1865 -22.1865 -22.1660 -22.1660 -14.1605 -14.1605 -5.6764 -5.6764 -5.6537 -5.6537 -5.5794 -5.5794 -1.5119 -1.5119 0.1572 0.1572 0.1867 0.1867 5.9193 5.9193 6.5772 6.5772 6.5800 6.5800 7.6273 7.6273 8.0829 8.0829 8.0936 8.0936 10.2183 10.2183 10.3080 10.3080 10.3269 10.3269 14.6016 14.6016 14.6275 14.6275 14.6834 14.6834 16.9329 16.9329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.1758 ev ! total energy = -280.45528490 Ry Harris-Foulkes estimate = -280.45528490 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -72.94146383 Ry hartree contribution = 60.61589378 Ry xc contribution = -61.49475871 Ry ewald contribution = -206.63495614 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file BaTiO3.save init_run : 7.38s CPU 18.50s WALL ( 1 calls) electrons : 343.39s CPU 347.92s WALL ( 1 calls) Called by init_run: wfcinit : 4.09s CPU 5.13s WALL ( 1 calls) potinit : 0.59s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 294.24s CPU 296.95s WALL ( 23 calls) sum_band : 41.74s CPU 42.33s WALL ( 23 calls) v_of_rho : 0.51s CPU 1.29s WALL ( 24 calls) v_h : 0.04s CPU 0.09s WALL ( 24 calls) v_xc : 0.47s CPU 0.96s WALL ( 24 calls) newd : 6.34s CPU 6.47s WALL ( 24 calls) mix_rho : 0.64s CPU 1.26s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.88s WALL ( 3760 calls) cegterg : 283.78s CPU 286.23s WALL ( 1840 calls) Called by sum_band: sum_band:bec : 4.17s CPU 4.84s WALL ( 1840 calls) addusdens : 2.89s CPU 2.89s WALL ( 23 calls) Called by *egterg: h_psi : 141.90s CPU 145.70s WALL ( 6875 calls) s_psi : 16.19s CPU 16.38s WALL ( 6875 calls) g_psi : 0.25s CPU 0.31s WALL ( 4955 calls) cdiaghg : 78.17s CPU 77.44s WALL ( 6795 calls) cegterg:over : 20.97s CPU 19.67s WALL ( 4955 calls) cegterg:upda : 2.04s CPU 3.51s WALL ( 4955 calls) cegterg:last : 1.15s CPU 1.80s WALL ( 1841 calls) Called by h_psi: h_psi:vloc : 111.45s CPU 114.67s WALL ( 6875 calls) h_psi:vnl : 30.27s CPU 30.66s WALL ( 6875 calls) add_vuspsi : 9.86s CPU 11.99s WALL ( 6875 calls) General routines calbec : 28.19s CPU 25.77s WALL ( 8715 calls) fft : 0.99s CPU 1.95s WALL ( 728 calls) ffts : 0.14s CPU 0.12s WALL ( 188 calls) fftw : 124.90s CPU 126.72s WALL ( 1044412 calls) interpolate : 0.34s CPU 0.34s WALL ( 188 calls) Parallel routines fft_scatter : 87.46s CPU 89.96s WALL ( 1045328 calls) PWSCF : 6m 2.77s CPU 6m45.85s WALL This run was terminated on: 16: 2:18 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=