Program PWSCF v.5.1.1 starts on 9Oct2015 at 21:38:54 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 2045 434 72 Max 55 20 7 2050 452 76 Sum 2593 941 289 98269 21323 3587 bravais-lattice index = 14 lattice parameter (alat) = 7.5077 a.u. unit-cell volume = 420.8371 (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)= 7.507656 celldm(2)= 1.000000 celldm(3)= 0.994492 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.001602 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.001602 0.999999 0.000000 ) a(3) = ( 0.000000 0.000000 0.994492 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.001602 -0.000000 ) b(2) = ( 0.000000 1.000001 -0.000000 ) b(3) = ( 0.000000 0.000000 1.005538 ) 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 0.1675897), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3351793), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5027690), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666669 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666669 0.1675897), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666669 0.3351793), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666669 -0.5027690), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333338 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333338 0.1675897), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333338 0.3351793), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333338 -0.5027690), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000006 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000006 0.1675897), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000006 0.3351793), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000006 -0.5027690), wk = 0.0046296 k( 17) = ( 0.1666667 0.0002670 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0002670 0.1675897), wk = 0.0185185 k( 19) = ( 0.1666667 0.0002670 0.3351793), wk = 0.0185185 k( 20) = ( 0.1666667 0.0002670 -0.5027690), wk = 0.0092593 k( 21) = ( 0.1666667 0.1669339 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1669339 0.1675897), wk = 0.0185185 k( 23) = ( 0.1666667 0.1669339 0.3351793), wk = 0.0185185 k( 24) = ( 0.1666667 0.1669339 -0.5027690), wk = 0.0092593 k( 25) = ( 0.1666667 0.3336007 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3336007 0.1675897), wk = 0.0185185 k( 27) = ( 0.1666667 0.3336007 0.3351793), wk = 0.0185185 k( 28) = ( 0.1666667 0.3336007 -0.5027690), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4997337 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4997337 0.1675897), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4997337 0.3351793), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4997337 -0.5027690), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3330668 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3330668 0.1675897), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3330668 0.3351793), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3330668 -0.5027690), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1663999 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1663999 0.1675897), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1663999 0.3351793), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1663999 -0.5027690), wk = 0.0092593 k( 41) = ( 0.3333333 0.0005340 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0005340 0.1675897), wk = 0.0185185 k( 43) = ( 0.3333333 0.0005340 0.3351793), wk = 0.0185185 k( 44) = ( 0.3333333 0.0005340 -0.5027690), wk = 0.0092593 k( 45) = ( 0.3333333 0.1672008 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1672008 0.1675897), wk = 0.0185185 k( 47) = ( 0.3333333 0.1672008 0.3351793), wk = 0.0185185 k( 48) = ( 0.3333333 0.1672008 -0.5027690), wk = 0.0092593 k( 49) = ( 0.3333333 0.3338677 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3338677 0.1675897), wk = 0.0185185 k( 51) = ( 0.3333333 0.3338677 0.3351793), wk = 0.0185185 k( 52) = ( 0.3333333 0.3338677 -0.5027690), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4994667 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4994667 0.1675897), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4994667 0.3351793), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4994667 -0.5027690), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3327998 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3327998 0.1675897), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3327998 0.3351793), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3327998 -0.5027690), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1661329 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1661329 0.1675897), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1661329 0.3351793), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1661329 -0.5027690), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0008009 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0008009 0.1675897), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0008009 0.3351793), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0008009 -0.5027690), wk = 0.0046296 k( 69) = ( -0.5000000 0.1658660 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1658660 0.1675897), wk = 0.0185185 k( 71) = ( -0.5000000 0.1658660 0.3351793), wk = 0.0185185 k( 72) = ( -0.5000000 0.1658660 -0.5027690), wk = 0.0092593 k( 73) = ( -0.5000000 0.3325328 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3325328 0.1675897), wk = 0.0185185 k( 75) = ( -0.5000000 0.3325328 0.3351793), wk = 0.0185185 k( 76) = ( -0.5000000 0.3325328 -0.5027690), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5008016 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5008016 0.1675897), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5008016 0.3351793), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5008016 -0.5027690), 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: 98269 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21323 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 ( 2046) 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 362.9 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 379.1 secs total energy = -279.77209976 Ry Harris-Foulkes estimate = -280.80298780 Ry estimated scf accuracy < 2.31568502 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-03, avg # of iterations = 4.0 total cpu time spent up to now is 409.5 secs total energy = -280.38412428 Ry Harris-Foulkes estimate = -280.47402359 Ry estimated scf accuracy < 0.27005265 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.75E-04, avg # of iterations = 2.4 total cpu time spent up to now is 422.4 secs total energy = -280.43353507 Ry Harris-Foulkes estimate = -280.43588400 Ry estimated scf accuracy < 0.02363554 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.91E-05, avg # of iterations = 4.4 total cpu time spent up to now is 440.5 secs total energy = -280.43887158 Ry Harris-Foulkes estimate = -280.44772119 Ry estimated scf accuracy < 0.02081116 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.20E-05, avg # of iterations = 4.1 total cpu time spent up to now is 459.5 secs total energy = -280.43729689 Ry Harris-Foulkes estimate = -280.45703622 Ry estimated scf accuracy < 0.06955421 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.20E-05, avg # of iterations = 2.4 total cpu time spent up to now is 471.6 secs total energy = -280.44378067 Ry Harris-Foulkes estimate = -280.44434933 Ry estimated scf accuracy < 0.00302441 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-06, avg # of iterations = 4.0 total cpu time spent up to now is 489.1 secs total energy = -280.44622165 Ry Harris-Foulkes estimate = -280.44659459 Ry estimated scf accuracy < 0.00120405 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 1.1 total cpu time spent up to now is 499.1 secs total energy = -280.44626275 Ry Harris-Foulkes estimate = -280.44628229 Ry estimated scf accuracy < 0.00029037 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-07, avg # of iterations = 3.8 total cpu time spent up to now is 515.4 secs total energy = -280.44634923 Ry Harris-Foulkes estimate = -280.44634827 Ry estimated scf accuracy < 0.00007649 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 1.2 total cpu time spent up to now is 525.5 secs total energy = -280.44635349 Ry Harris-Foulkes estimate = -280.44635000 Ry estimated scf accuracy < 0.00008116 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 535.4 secs total energy = -280.44633733 Ry Harris-Foulkes estimate = -280.44635394 Ry estimated scf accuracy < 0.00009754 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 1.1 total cpu time spent up to now is 545.5 secs total energy = -280.44633033 Ry Harris-Foulkes estimate = -280.44634026 Ry estimated scf accuracy < 0.00003426 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.56E-08, avg # of iterations = 4.0 total cpu time spent up to now is 560.8 secs total energy = -280.44633908 Ry Harris-Foulkes estimate = -280.44633916 Ry estimated scf accuracy < 0.00000456 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 1.5 total cpu time spent up to now is 571.2 secs total energy = -280.44633841 Ry Harris-Foulkes estimate = -280.44633923 Ry estimated scf accuracy < 0.00000449 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 581.1 secs total energy = -280.44633760 Ry Harris-Foulkes estimate = -280.44633851 Ry estimated scf accuracy < 0.00000262 Ry iteration # 16 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 595.1 secs total energy = -280.44633797 Ry Harris-Foulkes estimate = -280.44633796 Ry estimated scf accuracy < 0.00000023 Ry iteration # 17 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.81E-10, avg # of iterations = 3.7 total cpu time spent up to now is 610.5 secs total energy = -280.44633797 Ry Harris-Foulkes estimate = -280.44633801 Ry estimated scf accuracy < 0.00000019 Ry iteration # 18 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 620.4 secs total energy = -280.44633792 Ry Harris-Foulkes estimate = -280.44633798 Ry estimated scf accuracy < 0.00000012 Ry iteration # 19 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 3.9 total cpu time spent up to now is 639.6 secs total energy = -280.44633794 Ry Harris-Foulkes estimate = -280.44633801 Ry estimated scf accuracy < 0.00000022 Ry iteration # 20 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 1.9 total cpu time spent up to now is 650.5 secs total energy = -280.44633793 Ry Harris-Foulkes estimate = -280.44633795 Ry estimated scf accuracy < 0.00000007 Ry iteration # 21 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 3.5 total cpu time spent up to now is 665.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2665 PWs) bands (ev): -45.6495 -45.6495 -22.3424 -22.3424 -21.6864 -21.6864 -21.6844 -21.6844 -13.8743 -13.8743 -6.1549 -6.1549 -5.4945 -5.4945 -5.4735 -5.4735 -0.4103 -0.4103 1.4777 1.4777 1.4855 1.4855 8.3426 8.3426 8.5666 8.5666 8.6122 8.6122 9.5454 9.5454 9.5712 9.5712 9.6072 9.6072 10.4503 10.4503 10.6074 10.6074 10.6640 10.6640 12.7128 12.7128 12.7430 12.7430 12.9427 12.9427 15.0175 15.0177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1676 ( 2665 PWs) bands (ev): -45.6492 -45.6492 -22.3474 -22.3467 -21.6961 -21.6954 -21.6853 -21.6852 -13.8387 -13.8386 -6.1875 -6.1834 -5.4643 -5.4638 -5.4603 -5.4591 -0.3640 -0.3312 1.5244 1.5261 1.5710 1.6030 8.0209 8.0292 8.3557 8.3700 8.4868 8.4869 9.2434 9.2440 9.2804 9.2840 9.4231 9.4309 9.9667 10.0137 10.3034 10.3566 10.4342 10.4429 12.9752 12.9775 13.1770 13.1911 13.2433 13.2473 15.0530 15.0543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3352 ( 2677 PWs) bands (ev): -45.6485 -45.6485 -22.3569 -22.3562 -21.7168 -21.7160 -21.6841 -21.6840 -13.7654 -13.7654 -6.3489 -6.3449 -5.4434 -5.4434 -5.2681 -5.2658 -0.2439 -0.2135 1.6364 1.6365 1.7683 1.8010 7.1420 7.1435 8.1110 8.1143 8.1629 8.1653 8.8747 8.8955 8.9494 8.9638 9.0466 9.0565 9.1950 9.2210 9.9915 9.9926 10.1428 10.1439 13.0532 13.0535 14.0370 14.0452 14.1154 14.1196 15.0511 15.0534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5028 ( 2678 PWs) bands (ev): -45.6482 -45.6482 -22.3615 -22.3615 -21.7264 -21.7264 -21.6834 -21.6834 -13.7278 -13.7278 -6.4500 -6.4500 -5.4332 -5.4332 -5.1350 -5.1350 -0.1717 -0.1717 1.6955 1.6955 1.8860 1.8860 6.7102 6.7102 7.9582 7.9582 7.9699 7.9699 8.7429 8.7429 8.7702 8.7702 8.8942 8.8942 9.0144 9.0144 9.8515 9.8515 10.0234 10.0234 13.0933 13.0933 14.4479 14.4479 14.5177 14.5177 15.0484 15.0484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -45.6492 -45.6492 -22.3471 -22.3463 -21.6962 -21.6952 -21.6845 -21.6844 -13.8402 -13.8402 -6.1908 -6.1882 -5.4839 -5.4837 -5.4434 -5.4397 -0.3488 -0.3450 1.5336 1.5341 1.5776 1.5814 8.0054 8.0077 8.3640 8.3749 8.4872 8.4895 9.2858 9.2951 9.3158 9.3175 9.3662 9.3703 9.9806 10.0020 10.3936 10.4185 10.4831 10.4855 12.7584 12.7622 13.2298 13.2345 13.2985 13.3098 15.0253 15.0265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1676 ( 2678 PWs) bands (ev): -45.6489 -45.6489 -22.3517 -22.3506 -21.7010 -21.7002 -21.6904 -21.6893 -13.8076 -13.8076 -6.1716 -6.1669 -5.4768 -5.4760 -5.4344 -5.4313 -0.3302 -0.2942 1.5077 1.5311 1.6681 1.7039 7.7777 7.7883 8.1173 8.1379 8.3556 8.3742 8.7446 8.7656 9.0700 9.0754 9.5589 9.5785 9.6361 9.6423 10.2113 10.2391 10.3457 10.3584 13.1933 13.2086 13.3431 13.3525 13.4921 13.5001 15.3683 15.3741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3352 ( 2666 PWs) bands (ev): -45.6482 -45.6482 -22.3609 -22.3598 -21.7196 -21.7187 -21.6911 -21.6897 -13.7409 -13.7409 -6.2456 -6.2407 -5.4301 -5.4270 -5.3153 -5.3121 -0.2571 -0.2214 1.5885 1.6085 1.7579 1.8035 7.0614 7.0620 7.8306 7.8407 8.0632 8.1093 8.1671 8.2118 8.7297 8.7521 9.1707 9.1774 9.5715 9.5855 9.8847 9.8993 10.1267 10.1415 13.3681 13.3815 14.0664 14.0769 14.1659 14.1749 15.4643 15.4717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5028 ( 2678 PWs) bands (ev): -45.6479 -45.6479 -22.3656 -22.3648 -21.7292 -21.7287 -21.6907 -21.6893 -13.7067 -13.7067 -6.3172 -6.3164 -5.4115 -5.4095 -5.2014 -5.1997 -0.2104 -0.1917 1.6561 1.6836 1.7892 1.7936 6.6618 6.6624 7.7532 7.7579 7.8191 7.8215 7.9880 7.9952 8.6476 8.6738 9.0904 9.1044 9.5017 9.5221 9.8346 9.8614 9.8941 9.9077 13.4008 13.4139 14.4630 14.4709 14.5397 14.5475 15.4684 15.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2679 PWs) bands (ev): -45.6486 -45.6486 -22.3561 -22.3552 -21.7156 -21.7146 -21.6834 -21.6834 -13.7702 -13.7702 -6.3485 -6.3465 -5.4620 -5.4620 -5.2679 -5.2646 -0.2285 -0.2257 1.6407 1.6408 1.7827 1.7860 7.1623 7.1625 8.1008 8.1058 8.1684 8.1701 8.9030 8.9103 8.9640 8.9906 9.0549 9.0587 9.1962 9.2187 10.1422 10.1435 10.2161 10.2179 12.8397 12.8412 14.0524 14.0566 14.0826 14.0895 15.0237 15.0260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1676 ( 2666 PWs) bands (ev): -45.6483 -45.6483 -22.3602 -22.3591 -21.7185 -21.7174 -21.6908 -21.6898 -13.7442 -13.7441 -6.2425 -6.2382 -5.4459 -5.4443 -5.3156 -5.3100 -0.2602 -0.2165 1.5787 1.6202 1.7636 1.8009 7.0809 7.0858 7.8111 7.8331 8.0805 8.1152 8.1770 8.2093 8.7726 8.7889 9.1634 9.1683 9.5950 9.6114 9.9484 9.9609 10.1336 10.1583 13.2730 13.2835 14.0718 14.0882 14.1311 14.1474 15.4497 15.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3352 ( 2670 PWs) bands (ev): -45.6477 -45.6477 -22.3688 -22.3677 -21.7303 -21.7295 -21.6981 -21.6969 -13.6910 -13.6910 -6.0663 -6.0592 -5.4379 -5.4316 -5.3335 -5.3320 -0.2771 -0.2347 1.5196 1.5631 1.7388 1.7935 6.8415 6.8438 7.2025 7.2115 7.3921 7.4042 8.0769 8.0819 8.3349 8.3378 9.2927 9.3014 9.5410 9.5507 9.8143 9.8287 10.4520 10.4588 14.0412 14.0557 14.1546 14.1603 14.4717 14.4770 15.7269 15.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.5028 ( 2652 PWs) bands (ev): -45.6473 -45.6473 -22.3731 -22.3723 -21.7379 -21.7377 -21.6992 -21.6980 -13.6639 -13.6639 -6.0170 -6.0154 -5.3908 -5.3881 -5.3342 -5.3324 -0.2706 -0.2535 1.5043 1.5072 1.7632 1.7823 6.5607 6.5619 6.9433 6.9490 7.1808 7.1834 7.9676 7.9690 8.2133 8.2221 9.3132 9.3135 9.6354 9.6375 9.7741 9.7798 10.5184 10.5245 14.1117 14.1222 14.4900 14.4940 14.7340 14.7368 15.7654 15.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2674 PWs) bands (ev): -45.6483 -45.6483 -22.3603 -22.3603 -21.7244 -21.7244 -21.6828 -21.6828 -13.7343 -13.7343 -6.4470 -6.4470 -5.4522 -5.4522 -5.1450 -5.1450 -0.1698 -0.1698 1.6972 1.6972 1.8901 1.8901 6.7518 6.7518 7.9454 7.9454 7.9849 7.9849 8.7364 8.7364 8.7963 8.7963 8.9003 8.9003 9.0244 9.0244 10.0285 10.0285 10.1076 10.1076 12.8821 12.8821 14.4291 14.4291 14.4708 14.4708 15.0215 15.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1676 ( 2670 PWs) bands (ev): -45.6480 -45.6480 -22.3645 -22.3638 -21.7275 -21.7267 -21.6903 -21.6894 -13.7117 -13.7117 -6.3118 -6.3085 -5.4277 -5.4260 -5.2135 -5.2086 -0.2241 -0.1755 1.6398 1.6971 1.7905 1.8028 6.7041 6.7079 7.6721 7.6942 7.9067 7.9176 7.9817 7.9942 8.6901 8.6977 9.0574 9.0614 9.5940 9.6194 9.8815 9.8948 9.9133 9.9307 13.3049 13.3149 14.4428 14.4665 14.4775 14.5021 15.4499 15.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3352 ( 2658 PWs) bands (ev): -45.6474 -45.6474 -22.3728 -22.3720 -21.7375 -21.7366 -21.6991 -21.6984 -13.6656 -13.6656 -6.0108 -6.0031 -5.4098 -5.4012 -5.3353 -5.3322 -0.2847 -0.2389 1.4829 1.5283 1.7557 1.7922 6.6021 6.6041 6.9063 6.9099 7.2067 7.2117 7.9558 7.9571 8.2265 8.2286 9.3347 9.3364 9.5937 9.6372 9.7720 9.8285 10.5246 10.5294 14.1076 14.1157 14.4743 14.4791 14.7111 14.7160 15.7578 15.7624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5028 ( 2672 PWs) bands (ev): -45.6471 -45.6471 -22.3769 -22.3769 -21.7442 -21.7442 -21.7010 -21.7010 -13.6421 -13.6421 -5.8286 -5.8286 -5.4169 -5.4169 -5.3947 -5.3947 -0.2927 -0.2927 1.4171 1.4171 1.7968 1.7968 6.4275 6.4275 6.6462 6.6462 6.8830 6.8830 7.9559 7.9559 8.0039 8.0039 9.1631 9.1631 9.8496 9.8496 10.0080 10.0080 10.6952 10.6952 14.4775 14.4775 14.5032 14.5032 14.9038 14.9038 15.8013 15.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0003-0.0000 ( 2657 PWs) bands (ev): -45.6492 -45.6492 -22.3471 -22.3463 -21.6962 -21.6952 -21.6845 -21.6844 -13.8402 -13.8402 -6.1908 -6.1882 -5.4839 -5.4837 -5.4434 -5.4397 -0.3488 -0.3450 1.5336 1.5341 1.5776 1.5814 8.0054 8.0077 8.3640 8.3749 8.4872 8.4894 9.2858 9.2951 9.3158 9.3175 9.3662 9.3703 9.9806 10.0020 10.3936 10.4185 10.4831 10.4855 12.7584 12.7622 13.2298 13.2345 13.2985 13.3098 15.0253 15.0265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0003 0.1676 ( 2678 PWs) bands (ev): -45.6489 -45.6489 -22.3517 -22.3506 -21.7009 -21.7002 -21.6904 -21.6893 -13.8076 -13.8076 -6.1716 -6.1669 -5.4768 -5.4760 -5.4344 -5.4313 -0.3302 -0.2942 1.5077 1.5311 1.6681 1.7039 7.7777 7.7883 8.1173 8.1379 8.3556 8.3742 8.7446 8.7656 9.0701 9.0754 9.5589 9.5785 9.6361 9.6423 10.2113 10.2391 10.3457 10.3584 13.1933 13.2086 13.3431 13.3525 13.4921 13.5001 15.3683 15.3741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0003 0.3352 ( 2666 PWs) bands (ev): -45.6482 -45.6482 -22.3609 -22.3598 -21.7196 -21.7187 -21.6911 -21.6897 -13.7409 -13.7409 -6.2456 -6.2407 -5.4301 -5.4270 -5.3153 -5.3121 -0.2571 -0.2215 1.5885 1.6085 1.7579 1.8035 7.0614 7.0620 7.8306 7.8407 8.0633 8.1093 8.1671 8.2118 8.7297 8.7521 9.1707 9.1774 9.5715 9.5855 9.8847 9.8993 10.1267 10.1415 13.3681 13.3815 14.0664 14.0769 14.1659 14.1749 15.4643 15.4717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0003-0.5028 ( 2678 PWs) bands (ev): -45.6479 -45.6479 -22.3656 -22.3648 -21.7292 -21.7287 -21.6907 -21.6893 -13.7067 -13.7067 -6.3172 -6.3164 -5.4115 -5.4095 -5.2014 -5.1997 -0.2104 -0.1917 1.6561 1.6836 1.7892 1.7936 6.6618 6.6624 7.7532 7.7579 7.8191 7.8215 7.9880 7.9952 8.6476 8.6738 9.0904 9.1044 9.5017 9.5221 9.8346 9.8614 9.8941 9.9077 13.4008 13.4139 14.4630 14.4709 14.5397 14.5475 15.4684 15.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669-0.0000 ( 2674 PWs) bands (ev): -45.6489 -45.6489 -22.3517 -22.3500 -21.7022 -21.6993 -21.6894 -21.6884 -13.8090 -13.8089 -6.1765 -6.1714 -5.4836 -5.4743 -5.4343 -5.4319 -0.3132 -0.3063 1.5242 1.5277 1.6820 1.6865 7.7859 7.8050 7.9878 8.0318 8.3810 8.3924 8.8825 8.9084 9.0641 9.0656 9.5896 9.5944 9.6834 9.7052 10.1907 10.2041 10.3252 10.3425 13.1457 13.1587 13.3419 13.3548 13.4588 13.4777 15.3585 15.3590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 0.1676 ( 2673 PWs) bands (ev): -45.6486 -45.6486 -22.3561 -22.3542 -21.7021 -21.7007 -21.6987 -21.6978 -13.7790 -13.7789 -6.1257 -6.1198 -5.4798 -5.4672 -5.4321 -5.4225 -0.3327 -0.2898 1.4312 1.4707 1.7708 1.8090 7.5313 7.5342 7.9656 7.9869 8.1177 8.1307 8.6974 8.7155 8.8027 8.8129 9.2142 9.2258 9.8262 9.8307 10.1335 10.1525 10.2355 10.2555 13.4165 13.4410 13.5178 13.5388 13.5925 13.6103 16.1118 16.1174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 0.3352 ( 2667 PWs) bands (ev): -45.6480 -45.6480 -22.3650 -22.3631 -21.7211 -21.7197 -21.6999 -21.6969 -13.7176 -13.7176 -6.1345 -6.1293 -5.4122 -5.4040 -5.3467 -5.3382 -0.3206 -0.2739 1.4331 1.4575 1.7925 1.8387 6.9857 6.9864 7.6265 7.6266 7.9011 7.9186 8.1932 8.2238 8.4275 8.4697 9.0423 9.0608 9.8071 9.8149 9.9113 9.9281 10.0933 10.1076 13.5594 13.5794 14.1306 14.1410 14.2438 14.2545 16.1071 16.1193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669-0.5028 ( 2666 PWs) bands (ev): -45.6476 -45.6476 -22.3695 -22.3679 -21.7309 -21.7298 -21.6992 -21.6962 -13.6863 -13.6863 -6.1813 -6.1807 -5.3856 -5.3828 -5.2394 -5.2358 -0.3026 -0.2639 1.4870 1.5150 1.7407 1.7599 6.6322 6.6332 7.5456 7.5465 7.7868 7.7914 7.9214 7.9353 8.3630 8.3984 9.1199 9.1259 9.7872 9.7874 9.8022 9.8112 9.8815 9.9142 13.5960 13.6157 14.5051 14.5144 14.5918 14.6018 16.0902 16.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336-0.0000 ( 2668 PWs) bands (ev): -45.6483 -45.6483 -22.3603 -22.3585 -21.7193 -21.7167 -21.6899 -21.6893 -13.7454 -13.7454 -6.2475 -6.2436 -5.4487 -5.4446 -5.3165 -5.3144 -0.2365 -0.2318 1.6047 1.6079 1.7845 1.7869 7.0711 7.0746 7.6882 7.7091 8.1464 8.1542 8.3352 8.3623 8.7669 8.7681 9.2072 9.2085 9.6269 9.6323 9.8767 9.8775 10.1197 10.1261 13.2934 13.2958 14.0677 14.0730 14.0928 14.1043 15.4624 15.4644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336 0.1676 ( 2668 PWs) bands (ev): -45.6480 -45.6480 -22.3644 -22.3625 -21.7203 -21.7181 -21.6987 -21.6978 -13.7207 -13.7207 -6.1339 -6.1289 -5.4280 -5.4202 -5.3445 -5.3391 -0.3209 -0.2685 1.4211 1.4763 1.7970 1.8439 6.9944 6.9996 7.5527 7.5604 7.9685 7.9792 8.2692 8.3033 8.4924 8.5412 9.0100 9.0244 9.8210 9.8253 9.9074 9.9130 10.0619 10.0668 13.5939 13.6024 14.1229 14.1359 14.1751 14.1846 16.0972 16.1031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336 0.3352 ( 2672 PWs) bands (ev): -45.6474 -45.6474 -22.3728 -22.3709 -21.7297 -21.7288 -21.7085 -21.7063 -13.6704 -13.6704 -5.9386 -5.9321 -5.4074 -5.3986 -5.3317 -5.3243 -0.4160 -0.3615 1.2729 1.3149 1.6691 1.7266 6.8225 6.8289 7.2362 7.2522 7.4344 7.4418 8.0132 8.0687 8.3262 8.3932 8.7819 8.8179 9.7572 9.7731 10.0124 10.0199 10.4035 10.4102 14.1648 14.1811 14.2808 14.2865 14.5375 14.5430 16.5226 16.5322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336-0.5028 ( 2652 PWs) bands (ev): -45.6471 -45.6471 -22.3770 -22.3753 -21.7377 -21.7371 -21.7096 -21.7070 -13.6448 -13.6447 -5.8786 -5.8780 -5.3523 -5.3507 -5.3166 -5.3131 -0.4436 -0.4049 1.2645 1.2755 1.5541 1.5894 6.5597 6.5610 7.1856 7.1867 7.2229 7.2233 7.9201 7.9247 8.2770 8.3041 8.8084 8.8124 9.8565 9.8616 9.9512 9.9554 10.5042 10.5101 14.2260 14.2408 14.6003 14.6043 14.7949 14.7991 16.5443 16.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4997 0.0000 ( 2670 PWs) bands (ev): -45.6480 -45.6480 -22.3644 -22.3634 -21.7277 -21.7264 -21.6893 -21.6891 -13.7131 -13.7131 -6.3158 -6.3149 -5.4293 -5.4284 -5.2137 -5.2127 -0.1963 -0.1948 1.6751 1.6764 1.8003 1.8007 6.7020 6.7045 7.6109 7.6310 7.9867 7.9872 8.0132 8.0394 8.6931 8.6939 9.0782 9.0794 9.7130 9.7222 9.7446 9.7519 9.8910 9.8967 13.3316 13.3318 14.4372 14.4372 14.4654 14.4732 15.4745 15.4778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4997 0.1676 ( 2665 PWs) bands (ev): -45.6477 -45.6477 -22.3683 -22.3672 -21.7291 -21.7278 -21.6981 -21.6972 -13.6911 -13.6911 -6.1787 -6.1755 -5.4003 -5.3975 -5.2516 -5.2463 -0.3080 -0.2530 1.4793 1.5270 1.7329 1.7851 6.6733 6.6763 7.4821 7.4846 7.8887 7.9014 7.9450 7.9614 8.4185 8.4437 9.1312 9.1373 9.7486 9.7585 9.7861 9.7974 9.8800 9.8967 13.6411 13.6486 14.4802 14.4881 14.5218 14.5314 16.0766 16.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4997 0.3352 ( 2659 PWs) bands (ev): -45.6471 -45.6471 -22.3765 -22.3753 -21.7370 -21.7360 -21.7092 -21.7081 -13.6464 -13.6464 -5.8755 -5.8680 -5.3727 -5.3640 -5.3169 -5.3074 -0.4506 -0.3971 1.2520 1.2882 1.5479 1.6014 6.5991 6.6011 7.0939 7.1182 7.2857 7.3038 7.9207 7.9893 8.2612 8.3801 8.7218 8.7828 9.8448 9.8728 9.9196 9.9564 10.5107 10.5136 14.2987 14.3047 14.5574 14.5640 14.7688 14.7729 16.5345 16.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4997-0.5028 ( 2674 PWs) bands (ev): -45.6468 -45.6468 -22.3807 -22.3798 -21.7434 -21.7434 -21.7116 -21.7105 -13.6237 -13.6237 -5.6935 -5.6892 -5.3674 -5.3674 -5.3534 -5.3519 -0.4941 -0.4729 1.2001 1.2004 1.4284 1.4537 6.4304 6.4305 6.8871 6.8875 7.1396 7.1428 8.0171 8.0215 8.1773 8.1851 8.5749 8.5753 10.0149 10.0151 10.1068 10.1073 10.7133 10.7134 14.5854 14.5929 14.6436 14.6440 14.9646 14.9650 16.5564 16.5617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3331 0.0000 ( 2667 PWs) bands (ev): -45.6483 -45.6483 -22.3594 -22.3594 -21.7180 -21.7179 -21.6896 -21.6896 -13.7458 -13.7458 -6.2461 -6.2451 -5.4415 -5.4412 -5.3195 -5.3180 -0.2352 -0.2351 1.6081 1.6082 1.7792 1.7793 7.0792 7.0817 7.8502 7.8777 8.1116 8.1423 8.1737 8.1781 8.7481 8.7485 9.2049 9.2093 9.6576 9.6604 9.8837 9.8839 10.1152 10.1182 13.3025 13.3035 14.0714 14.0738 14.1190 14.1210 15.4695 15.4719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3331 0.1676 ( 2669 PWs) bands (ev): -45.6480 -45.6480 -22.3638 -22.3630 -21.7195 -21.7188 -21.6988 -21.6978 -13.7210 -13.7210 -6.1342 -6.1303 -5.4199 -5.4156 -5.3490 -5.3422 -0.3185 -0.2726 1.4445 1.4525 1.7923 1.8415 6.9998 7.0005 7.6496 7.6555 7.9585 7.9682 8.1998 8.2105 8.4884 8.5048 9.0003 9.0071 9.8297 9.8409 9.9076 9.9134 10.0550 10.0644 13.6038 13.6114 14.1327 14.1389 14.2028 14.2095 16.0902 16.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3331 0.3352 ( 2669 PWs) bands (ev): -45.6474 -45.6474 -22.3722 -22.3715 -21.7296 -21.7287 -21.7078 -21.7071 -13.6706 -13.6705 -5.9432 -5.9357 -5.4004 -5.3957 -5.3293 -5.3258 -0.4108 -0.3679 1.2915 1.2974 1.6706 1.7188 6.8166 6.8188 7.2490 7.2629 7.4715 7.4798 8.0353 8.1119 8.3075 8.4093 8.6992 8.7335 9.7319 9.7382 10.0248 10.0341 10.4013 10.4046 14.2415 14.2467 14.2771 14.2820 14.5332 14.5375 16.4998 16.5026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3331-0.5028 ( 2650 PWs) bands (ev): -45.6471 -45.6471 -22.3762 -22.3762 -21.7373 -21.7373 -21.7083 -21.7083 -13.6448 -13.6448 -5.8858 -5.8834 -5.3468 -5.3449 -5.3132 -5.3127 -0.4262 -0.4236 1.2718 1.2726 1.5662 1.5683 6.5552 6.5561 7.1957 7.1983 7.2358 7.2371 7.9890 7.9894 8.2819 8.2834 8.7237 8.7273 9.8340 9.8347 9.9476 9.9483 10.5034 10.5067 14.2963 14.2965 14.6165 14.6201 14.7895 14.7916 16.5247 16.5256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1664-0.0000 ( 2670 PWs) bands (ev): -45.6489 -45.6489 -22.3508 -22.3508 -21.7007 -21.7007 -21.6889 -21.6889 -13.8093 -13.8093 -6.1743 -6.1743 -5.4602 -5.4602 -5.4497 -5.4497 -0.3109 -0.3109 1.5263 1.5263 1.6803 1.6803 7.7488 7.7488 8.1994 8.1994 8.4037 8.4037 8.7137 8.7137 9.0439 9.0439 9.6372 9.6372 9.6534 9.6534 10.2040 10.2040 10.3351 10.3351 13.2021 13.2021 13.3067 13.3067 13.5181 13.5181 15.3731 15.3731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1664 0.1676 ( 2665 PWs) bands (ev): -45.6486 -45.6486 -22.3554 -22.3547 -21.7006 -21.7004 -21.6995 -21.6985 -13.7793 -13.7792 -6.1262 -6.1218 -5.4607 -5.4587 -5.4383 -5.4380 -0.3307 -0.2938 1.4502 1.4507 1.7671 1.8077 7.5208 7.5215 8.0538 8.0549 8.1698 8.1715 8.6789 8.6832 8.7398 8.7433 9.1629 9.1631 9.8596 9.8634 10.1169 10.1274 10.2288 10.2297 13.4784 13.4920 13.5624 13.5644 13.5835 13.5896 16.0760 16.0771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1664 0.3352 ( 2667 PWs) bands (ev): -45.6480 -45.6480 -22.3644 -22.3637 -21.7208 -21.7200 -21.6984 -21.6984 -13.7178 -13.7178 -6.1380 -6.1325 -5.4016 -5.4012 -5.3460 -5.3430 -0.3153 -0.2811 1.4430 1.4475 1.7917 1.8352 6.9757 6.9781 7.6231 7.6234 8.0259 8.0273 8.1953 8.1997 8.4440 8.4451 8.9672 8.9712 9.8062 9.8083 9.8937 9.8963 10.0594 10.0659 13.6739 13.6747 14.1729 14.1790 14.2118 14.2150 16.0588 16.0601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1664-0.5028 ( 2662 PWs) bands (ev): -45.6476 -45.6476 -22.3687 -22.3687 -21.7303 -21.7303 -21.6977 -21.6977 -13.6863 -13.6863 -6.1850 -6.1850 -5.3807 -5.3807 -5.2358 -5.2358 -0.2845 -0.2845 1.5013 1.5013 1.7481 1.7481 6.6268 6.6268 7.5646 7.5646 7.8131 7.8131 7.9722 7.9722 8.3709 8.3709 9.1061 9.1061 9.6868 9.6868 9.7939 9.7939 9.8907 9.8907 13.7177 13.7177 14.5358 14.5358 14.5813 14.5813 16.0423 16.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0005-0.0000 ( 2679 PWs) bands (ev): -45.6486 -45.6486 -22.3561 -22.3552 -21.7156 -21.7146 -21.6834 -21.6834 -13.7702 -13.7702 -6.3485 -6.3465 -5.4620 -5.4620 -5.2679 -5.2646 -0.2285 -0.2257 1.6407 1.6408 1.7827 1.7860 7.1623 7.1625 8.1008 8.1058 8.1684 8.1700 8.9030 8.9103 8.9640 8.9906 9.0549 9.0587 9.1962 9.2187 10.1422 10.1435 10.2161 10.2179 12.8397 12.8412 14.0524 14.0566 14.0826 14.0895 15.0237 15.0260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0005 0.1676 ( 2666 PWs) bands (ev): -45.6483 -45.6483 -22.3602 -22.3591 -21.7185 -21.7174 -21.6908 -21.6898 -13.7442 -13.7441 -6.2425 -6.2382 -5.4459 -5.4443 -5.3155 -5.3100 -0.2602 -0.2165 1.5787 1.6202 1.7636 1.8009 7.0809 7.0858 7.8111 7.8331 8.0805 8.1152 8.1770 8.2093 8.7726 8.7889 9.1634 9.1683 9.5950 9.6114 9.9484 9.9608 10.1336 10.1583 13.2730 13.2835 14.0718 14.0882 14.1311 14.1474 15.4497 15.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0005 0.3352 ( 2670 PWs) bands (ev): -45.6477 -45.6477 -22.3688 -22.3677 -21.7303 -21.7295 -21.6981 -21.6969 -13.6910 -13.6910 -6.0664 -6.0593 -5.4378 -5.4316 -5.3335 -5.3320 -0.2771 -0.2347 1.5196 1.5631 1.7388 1.7935 6.8415 6.8438 7.2025 7.2115 7.3921 7.4042 8.0769 8.0819 8.3349 8.3378 9.2927 9.3014 9.5410 9.5507 9.8143 9.8287 10.4520 10.4588 14.0412 14.0557 14.1546 14.1603 14.4717 14.4770 15.7269 15.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0005-0.5028 ( 2652 PWs) bands (ev): -45.6473 -45.6473 -22.3731 -22.3723 -21.7379 -21.7377 -21.6992 -21.6980 -13.6639 -13.6639 -6.0170 -6.0154 -5.3908 -5.3881 -5.3342 -5.3324 -0.2706 -0.2535 1.5043 1.5072 1.7632 1.7823 6.5607 6.5619 6.9433 6.9490 7.1808 7.1834 7.9676 7.9690 8.2133 8.2221 9.3131 9.3135 9.6354 9.6375 9.7741 9.7798 10.5184 10.5245 14.1117 14.1222 14.4900 14.4940 14.7340 14.7368 15.7653 15.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1672-0.0000 ( 2668 PWs) bands (ev): -45.6483 -45.6483 -22.3603 -22.3585 -21.7193 -21.7167 -21.6899 -21.6893 -13.7454 -13.7454 -6.2475 -6.2436 -5.4487 -5.4446 -5.3164 -5.3144 -0.2365 -0.2318 1.6047 1.6079 1.7845 1.7869 7.0711 7.0746 7.6882 7.7091 8.1464 8.1542 8.3352 8.3623 8.7669 8.7682 9.2072 9.2085 9.6269 9.6323 9.8767 9.8775 10.1197 10.1261 13.2934 13.2958 14.0677 14.0730 14.0928 14.1044 15.4624 15.4644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1672 0.1676 ( 2668 PWs) bands (ev): -45.6480 -45.6480 -22.3644 -22.3625 -21.7203 -21.7181 -21.6987 -21.6978 -13.7207 -13.7207 -6.1339 -6.1289 -5.4280 -5.4202 -5.3445 -5.3390 -0.3209 -0.2685 1.4211 1.4763 1.7970 1.8439 6.9944 6.9996 7.5527 7.5604 7.9685 7.9792 8.2692 8.3033 8.4924 8.5412 9.0100 9.0244 9.8210 9.8253 9.9074 9.9130 10.0619 10.0668 13.5939 13.6024 14.1229 14.1359 14.1751 14.1846 16.0972 16.1031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1672 0.3352 ( 2672 PWs) bands (ev): -45.6474 -45.6474 -22.3728 -22.3709 -21.7297 -21.7288 -21.7085 -21.7063 -13.6704 -13.6704 -5.9386 -5.9321 -5.4074 -5.3985 -5.3317 -5.3243 -0.4160 -0.3615 1.2729 1.3149 1.6691 1.7266 6.8225 6.8289 7.2362 7.2522 7.4344 7.4418 8.0132 8.0687 8.3262 8.3932 8.7819 8.8179 9.7572 9.7731 10.0124 10.0199 10.4035 10.4102 14.1648 14.1811 14.2808 14.2865 14.5375 14.5430 16.5226 16.5322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1672-0.5028 ( 2652 PWs) bands (ev): -45.6471 -45.6471 -22.3770 -22.3753 -21.7377 -21.7371 -21.7096 -21.7070 -13.6448 -13.6447 -5.8787 -5.8780 -5.3523 -5.3507 -5.3166 -5.3131 -0.4436 -0.4049 1.2645 1.2755 1.5541 1.5894 6.5597 6.5610 7.1856 7.1867 7.2229 7.2233 7.9201 7.9247 8.2770 8.3041 8.8084 8.8124 9.8565 9.8616 9.9512 9.9554 10.5043 10.5101 14.2260 14.2408 14.6003 14.6043 14.7949 14.7991 16.5443 16.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3339-0.0000 ( 2678 PWs) bands (ev): -45.6478 -45.6478 -22.3684 -22.3665 -21.7306 -21.7275 -21.6969 -21.6959 -13.6953 -13.6953 -6.0740 -6.0680 -5.4502 -5.4405 -5.3419 -5.3408 -0.2462 -0.2444 1.5554 1.5576 1.7766 1.7770 6.8456 6.8517 7.0461 7.0547 7.6509 7.6660 8.1038 8.1064 8.3468 8.3485 9.3526 9.3635 9.4710 9.4723 9.7891 9.8142 10.4252 10.4333 14.0258 14.0357 14.1491 14.1592 14.4015 14.4120 15.7648 15.7652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3339 0.1676 ( 2667 PWs) bands (ev): -45.6474 -45.6474 -22.3722 -22.3702 -21.7298 -21.7267 -21.7077 -21.7063 -13.6733 -13.6733 -5.9425 -5.9361 -5.4205 -5.4047 -5.3363 -5.3292 -0.4154 -0.3495 1.2700 1.3340 1.6764 1.7351 6.8274 6.8302 7.1194 7.1408 7.6473 7.6547 8.0605 8.1595 8.3234 8.4179 8.6762 8.7077 9.7599 9.7628 10.0209 10.0244 10.3700 10.3769 14.1893 14.2016 14.2937 14.3064 14.4623 14.4726 16.5704 16.5749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3339 0.3352 ( 2658 PWs) bands (ev): -45.6468 -45.6468 -22.3802 -22.3783 -21.7291 -21.7286 -21.7264 -21.7246 -13.6287 -13.6287 -5.6852 -5.6804 -5.3588 -5.3346 -5.3068 -5.2863 -0.6505 -0.5836 0.9643 1.0190 1.3349 1.3990 6.7809 6.7859 7.2337 7.2536 7.2892 7.2929 7.8280 7.8328 8.2778 8.3237 8.5064 8.5123 10.1988 10.2099 10.2490 10.2516 10.4341 10.4343 14.5705 14.5854 14.6005 14.6114 14.6981 14.7056 17.6231 17.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3339-0.5028 ( 2650 PWs) bands (ev): -45.6465 -45.6465 -22.3843 -22.3826 -21.7385 -21.7374 -21.7271 -21.7240 -13.6060 -13.6060 -5.5826 -5.5778 -5.2888 -5.2870 -5.2730 -5.2698 -0.7369 -0.6968 0.9011 0.9138 1.1169 1.1483 6.5160 6.5175 7.1383 7.1413 7.3285 7.3294 7.6966 7.7298 8.3065 8.3649 8.5963 8.6051 10.1993 10.1996 10.4231 10.4310 10.5543 10.5544 14.6384 14.6482 14.8525 14.8584 14.9399 14.9467 17.5143 17.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4995 0.0000 ( 2666 PWs) bands (ev): -45.6475 -45.6475 -22.3721 -22.3711 -21.7371 -21.7356 -21.6978 -21.6973 -13.6699 -13.6699 -6.0214 -6.0188 -5.4066 -5.4043 -5.3504 -5.3487 -0.2495 -0.2493 1.5244 1.5252 1.7841 1.7844 6.5920 6.5924 6.9030 6.9037 7.3124 7.3168 7.9932 7.9937 8.2379 8.2386 9.3064 9.3066 9.5966 9.6365 9.7493 9.7998 10.4967 10.5043 14.1062 14.1069 14.4588 14.4597 14.6546 14.6595 15.8232 15.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4995 0.1676 ( 2659 PWs) bands (ev): -45.6471 -45.6471 -22.3759 -22.3747 -21.7365 -21.7350 -21.7086 -21.7075 -13.6493 -13.6493 -5.8805 -5.8774 -5.3688 -5.3618 -5.3302 -5.3253 -0.4508 -0.3813 1.2592 1.2998 1.5469 1.6219 6.5897 6.5910 7.0912 7.1141 7.3908 7.4122 7.9585 8.0091 8.2738 8.3446 8.6830 8.7225 9.8496 9.8691 9.9354 9.9540 10.4801 10.4848 14.2817 14.2880 14.5738 14.5790 14.7144 14.7191 16.6148 16.6196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4995 0.3352 ( 2647 PWs) bands (ev): -45.6465 -45.6465 -22.3837 -22.3825 -21.7369 -21.7357 -21.7271 -21.7260 -13.6076 -13.6075 -5.5770 -5.5723 -5.3134 -5.3000 -5.2737 -5.2612 -0.7493 -0.6806 0.8868 0.9285 1.1055 1.1737 6.5461 6.5472 7.1641 7.1779 7.2935 7.2979 7.7632 7.7746 8.3116 8.3381 8.5463 8.5524 10.2238 10.2252 10.4025 10.4058 10.5459 10.5466 14.7057 14.7100 14.8255 14.8291 14.8905 14.8946 17.6505 17.6588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4995-0.5028 ( 2650 PWs) bands (ev): -45.6462 -45.6462 -22.3877 -22.3868 -21.7419 -21.7418 -21.7309 -21.7297 -13.5863 -13.5863 -5.4077 -5.3971 -5.2730 -5.2632 -5.2586 -5.2562 -0.8593 -0.8380 0.8011 0.8014 0.8544 0.8774 6.3816 6.3817 6.8940 6.8943 7.2949 7.2967 7.9011 7.9277 8.3537 8.3904 8.5547 8.5596 10.4528 10.4533 10.4852 10.4857 10.7503 10.7504 14.8839 14.8879 14.9541 14.9549 15.0921 15.0923 17.4809 17.4929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3328-0.0000 ( 2678 PWs) bands (ev): -45.6478 -45.6478 -22.3675 -22.3675 -21.7290 -21.7290 -21.6964 -21.6964 -13.6956 -13.6956 -6.0722 -6.0722 -5.4280 -5.4280 -5.3555 -5.3555 -0.2465 -0.2465 1.5559 1.5559 1.7725 1.7725 6.8276 6.8276 7.3389 7.3389 7.3710 7.3710 8.1365 8.1365 8.3063 8.3063 9.3554 9.3554 9.4792 9.4792 9.8175 9.8175 10.4346 10.4346 14.0515 14.0515 14.1409 14.1409 14.4094 14.4094 15.7792 15.7792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3328 0.1676 ( 2669 PWs) bands (ev): -45.6474 -45.6474 -22.3716 -22.3709 -21.7282 -21.7282 -21.7075 -21.7066 -13.6736 -13.6736 -5.9431 -5.9404 -5.3914 -5.3913 -5.3511 -5.3488 -0.4125 -0.3546 1.3003 1.3006 1.6688 1.7392 6.8080 6.8129 7.3612 7.3613 7.4383 7.4527 8.0938 8.1014 8.3183 8.3205 8.7169 8.7434 9.7592 9.7733 10.0185 10.0198 10.3822 10.3838 14.1959 14.2010 14.2966 14.2976 14.4819 14.4841 16.5830 16.5878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3328 0.3352 ( 2656 PWs) bands (ev): -45.6468 -45.6468 -22.3796 -22.3788 -21.7284 -21.7281 -21.7264 -21.7257 -13.6288 -13.6288 -5.6939 -5.6870 -5.3314 -5.3291 -5.3042 -5.3039 -0.6453 -0.5903 0.9902 0.9916 1.3353 1.3968 6.7701 6.7768 7.2595 7.2659 7.3565 7.3567 7.7707 7.7937 8.2776 8.2786 8.4920 8.4948 10.1880 10.1880 10.2443 10.2450 10.4494 10.4495 14.5842 14.5901 14.6481 14.6512 14.6772 14.6791 17.6593 17.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3328-0.5028 ( 2646 PWs) bands (ev): -45.6465 -45.6465 -22.3834 -22.3834 -21.7379 -21.7379 -21.7256 -21.7256 -13.6060 -13.6060 -5.5918 -5.5918 -5.2827 -5.2827 -5.2637 -5.2637 -0.7176 -0.7176 0.9092 0.9092 1.1294 1.1294 6.5146 6.5146 7.1485 7.1485 7.3574 7.3574 7.7262 7.7262 8.3126 8.3126 8.5671 8.5671 10.1862 10.1862 10.4230 10.4230 10.5541 10.5541 14.6693 14.6693 14.8844 14.8844 14.9267 14.9267 17.5637 17.5637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1661-0.0000 ( 2667 PWs) bands (ev): -45.6483 -45.6483 -22.3594 -22.3594 -21.7180 -21.7179 -21.6896 -21.6896 -13.7458 -13.7458 -6.2461 -6.2451 -5.4415 -5.4412 -5.3195 -5.3180 -0.2352 -0.2351 1.6081 1.6082 1.7792 1.7793 7.0792 7.0817 7.8502 7.8777 8.1116 8.1423 8.1737 8.1781 8.7482 8.7485 9.2049 9.2093 9.6576 9.6604 9.8837 9.8839 10.1152 10.1182 13.3025 13.3035 14.0714 14.0738 14.1190 14.1210 15.4695 15.4719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1661 0.1676 ( 2669 PWs) bands (ev): -45.6480 -45.6480 -22.3638 -22.3630 -21.7195 -21.7188 -21.6988 -21.6978 -13.7210 -13.7210 -6.1342 -6.1303 -5.4199 -5.4156 -5.3490 -5.3422 -0.3185 -0.2726 1.4445 1.4525 1.7923 1.8415 6.9999 7.0006 7.6496 7.6555 7.9585 7.9682 8.1998 8.2105 8.4884 8.5048 9.0003 9.0071 9.8297 9.8409 9.9076 9.9134 10.0550 10.0644 13.6038 13.6114 14.1327 14.1389 14.2028 14.2095 16.0902 16.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1661 0.3352 ( 2669 PWs) bands (ev): -45.6474 -45.6474 -22.3722 -22.3715 -21.7296 -21.7287 -21.7078 -21.7071 -13.6706 -13.6705 -5.9432 -5.9357 -5.4004 -5.3957 -5.3293 -5.3258 -0.4108 -0.3679 1.2915 1.2974 1.6706 1.7188 6.8167 6.8188 7.2490 7.2629 7.4715 7.4798 8.0353 8.1119 8.3075 8.4093 8.6992 8.7335 9.7319 9.7382 10.0248 10.0341 10.4013 10.4046 14.2415 14.2467 14.2771 14.2820 14.5332 14.5375 16.4998 16.5026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1661-0.5028 ( 2650 PWs) bands (ev): -45.6471 -45.6471 -22.3762 -22.3762 -21.7373 -21.7373 -21.7083 -21.7083 -13.6448 -13.6448 -5.8858 -5.8834 -5.3468 -5.3448 -5.3132 -5.3127 -0.4262 -0.4236 1.2718 1.2726 1.5662 1.5683 6.5552 6.5561 7.1957 7.1983 7.2358 7.2371 7.9890 7.9894 8.2819 8.2834 8.7237 8.7273 9.8340 9.8347 9.9476 9.9483 10.5034 10.5067 14.2963 14.2965 14.6165 14.6201 14.7895 14.7916 16.5247 16.5256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0008 0.0000 ( 2674 PWs) bands (ev): -45.6483 -45.6483 -22.3603 -22.3603 -21.7244 -21.7244 -21.6828 -21.6828 -13.7343 -13.7343 -6.4470 -6.4470 -5.4522 -5.4522 -5.1450 -5.1450 -0.1698 -0.1698 1.6972 1.6972 1.8901 1.8901 6.7518 6.7518 7.9454 7.9454 7.9849 7.9849 8.7364 8.7364 8.7963 8.7963 8.9003 8.9003 9.0245 9.0245 10.0285 10.0285 10.1076 10.1076 12.8821 12.8821 14.4291 14.4291 14.4708 14.4708 15.0215 15.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0008 0.1676 ( 2670 PWs) bands (ev): -45.6480 -45.6480 -22.3645 -22.3638 -21.7275 -21.7267 -21.6903 -21.6894 -13.7117 -13.7117 -6.3118 -6.3085 -5.4278 -5.4261 -5.2135 -5.2086 -0.2241 -0.1755 1.6398 1.6971 1.7905 1.8028 6.7041 6.7079 7.6721 7.6942 7.9067 7.9176 7.9817 7.9942 8.6901 8.6977 9.0574 9.0614 9.5939 9.6194 9.8815 9.8948 9.9133 9.9307 13.3049 13.3149 14.4428 14.4665 14.4775 14.5021 15.4499 15.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0008 0.3352 ( 2658 PWs) bands (ev): -45.6474 -45.6474 -22.3728 -22.3720 -21.7375 -21.7366 -21.6992 -21.6984 -13.6656 -13.6656 -6.0108 -6.0032 -5.4098 -5.4012 -5.3353 -5.3322 -0.2847 -0.2389 1.4829 1.5283 1.7557 1.7922 6.6021 6.6041 6.9063 6.9099 7.2067 7.2117 7.9558 7.9571 8.2265 8.2286 9.3347 9.3364 9.5937 9.6371 9.7720 9.8285 10.5246 10.5294 14.1076 14.1157 14.4743 14.4791 14.7111 14.7160 15.7578 15.7624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0008-0.5028 ( 2672 PWs) bands (ev): -45.6471 -45.6471 -22.3769 -22.3769 -21.7442 -21.7442 -21.7010 -21.7010 -13.6421 -13.6421 -5.8286 -5.8286 -5.4169 -5.4169 -5.3946 -5.3946 -0.2927 -0.2927 1.4171 1.4171 1.7968 1.7968 6.4275 6.4275 6.6462 6.6462 6.8830 6.8830 7.9559 7.9559 8.0039 8.0039 9.1631 9.1631 9.8495 9.8495 10.0079 10.0079 10.6952 10.6952 14.4775 14.4775 14.5032 14.5032 14.9039 14.9039 15.8013 15.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1659 0.0000 ( 2670 PWs) bands (ev): -45.6480 -45.6480 -22.3644 -22.3634 -21.7277 -21.7264 -21.6893 -21.6891 -13.7131 -13.7131 -6.3158 -6.3149 -5.4293 -5.4284 -5.2137 -5.2127 -0.1963 -0.1948 1.6751 1.6764 1.8003 1.8007 6.7020 6.7045 7.6109 7.6310 7.9867 7.9872 8.0132 8.0394 8.6931 8.6940 9.0782 9.0794 9.7130 9.7222 9.7446 9.7519 9.8910 9.8967 13.3316 13.3318 14.4372 14.4372 14.4654 14.4732 15.4745 15.4778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1659 0.1676 ( 2665 PWs) bands (ev): -45.6477 -45.6477 -22.3683 -22.3672 -21.7291 -21.7278 -21.6981 -21.6972 -13.6911 -13.6911 -6.1787 -6.1755 -5.4003 -5.3975 -5.2516 -5.2463 -0.3080 -0.2530 1.4793 1.5270 1.7329 1.7851 6.6733 6.6764 7.4821 7.4846 7.8887 7.9014 7.9450 7.9614 8.4185 8.4437 9.1312 9.1373 9.7486 9.7585 9.7861 9.7974 9.8800 9.8967 13.6411 13.6486 14.4802 14.4881 14.5218 14.5314 16.0766 16.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1659 0.3352 ( 2659 PWs) bands (ev): -45.6471 -45.6471 -22.3765 -22.3753 -21.7370 -21.7360 -21.7092 -21.7081 -13.6464 -13.6464 -5.8755 -5.8680 -5.3727 -5.3640 -5.3168 -5.3074 -0.4506 -0.3971 1.2520 1.2882 1.5479 1.6014 6.5991 6.6012 7.0939 7.1182 7.2857 7.3038 7.9207 7.9893 8.2612 8.3802 8.7218 8.7828 9.8448 9.8728 9.9196 9.9564 10.5107 10.5136 14.2987 14.3047 14.5574 14.5641 14.7688 14.7729 16.5345 16.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1659-0.5028 ( 2674 PWs) bands (ev): -45.6468 -45.6468 -22.3807 -22.3798 -21.7434 -21.7434 -21.7116 -21.7105 -13.6237 -13.6237 -5.6935 -5.6892 -5.3674 -5.3674 -5.3534 -5.3519 -0.4941 -0.4729 1.2001 1.2004 1.4284 1.4537 6.4304 6.4305 6.8871 6.8875 7.1396 7.1428 8.0171 8.0215 8.1773 8.1851 8.5749 8.5753 10.0149 10.0151 10.1068 10.1073 10.7133 10.7134 14.5854 14.5929 14.6436 14.6440 14.9646 14.9650 16.5564 16.5617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3325 0.0000 ( 2666 PWs) bands (ev): -45.6475 -45.6475 -22.3721 -22.3711 -21.7371 -21.7356 -21.6978 -21.6973 -13.6699 -13.6699 -6.0214 -6.0188 -5.4066 -5.4044 -5.3504 -5.3487 -0.2495 -0.2493 1.5244 1.5252 1.7841 1.7844 6.5920 6.5924 6.9030 6.9037 7.3123 7.3168 7.9932 7.9937 8.2380 8.2387 9.3064 9.3066 9.5966 9.6365 9.7493 9.7998 10.4967 10.5043 14.1062 14.1069 14.4588 14.4597 14.6546 14.6595 15.8232 15.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3325 0.1676 ( 2659 PWs) bands (ev): -45.6471 -45.6471 -22.3759 -22.3747 -21.7365 -21.7350 -21.7086 -21.7075 -13.6493 -13.6493 -5.8805 -5.8774 -5.3688 -5.3618 -5.3302 -5.3253 -0.4508 -0.3813 1.2592 1.2998 1.5469 1.6219 6.5897 6.5910 7.0912 7.1141 7.3907 7.4122 7.9585 8.0091 8.2738 8.3446 8.6830 8.7225 9.8496 9.8691 9.9354 9.9540 10.4801 10.4848 14.2817 14.2880 14.5738 14.5790 14.7144 14.7191 16.6148 16.6196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3325 0.3352 ( 2647 PWs) bands (ev): -45.6465 -45.6465 -22.3837 -22.3825 -21.7369 -21.7357 -21.7271 -21.7260 -13.6076 -13.6075 -5.5770 -5.5723 -5.3134 -5.3000 -5.2737 -5.2612 -0.7493 -0.6806 0.8868 0.9285 1.1055 1.1737 6.5461 6.5472 7.1641 7.1779 7.2935 7.2979 7.7632 7.7746 8.3116 8.3381 8.5463 8.5524 10.2238 10.2252 10.4025 10.4058 10.5459 10.5466 14.7057 14.7100 14.8255 14.8291 14.8905 14.8946 17.6505 17.6588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3325-0.5028 ( 2650 PWs) bands (ev): -45.6462 -45.6462 -22.3877 -22.3868 -21.7419 -21.7418 -21.7309 -21.7297 -13.5863 -13.5863 -5.4077 -5.3971 -5.2730 -5.2632 -5.2586 -5.2562 -0.8593 -0.8380 0.8011 0.8014 0.8544 0.8774 6.3816 6.3817 6.8940 6.8943 7.2949 7.2967 7.9011 7.9277 8.3537 8.3904 8.5547 8.5596 10.4528 10.4533 10.4852 10.4857 10.7503 10.7504 14.8839 14.8879 14.9541 14.9549 15.0921 15.0923 17.4809 17.4929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5008 0.0000 ( 2680 PWs) bands (ev): -45.6472 -45.6472 -22.3757 -22.3757 -21.7428 -21.7428 -21.6998 -21.6998 -13.6479 -13.6479 -5.8389 -5.8389 -5.4348 -5.4348 -5.4057 -5.4057 -0.2766 -0.2766 1.4408 1.4408 1.8102 1.8102 6.4326 6.4326 6.6857 6.6857 6.9486 6.9486 8.0026 8.0026 8.0154 8.0154 9.1304 9.1304 9.8376 9.8376 9.9883 9.9883 10.6726 10.6726 14.4575 14.4575 14.4765 14.4765 14.8310 14.8310 15.8844 15.8844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5008 0.1676 ( 2668 PWs) bands (ev): -45.6469 -45.6469 -22.3797 -22.3789 -21.7420 -21.7420 -21.7109 -21.7100 -13.6281 -13.6281 -5.6938 -5.6912 -5.3930 -5.3823 -5.3621 -5.3612 -0.5112 -0.4332 1.2091 1.2134 1.4133 1.5018 6.4371 6.4378 6.9532 6.9535 7.1842 7.1850 8.0514 8.0838 8.1937 8.2000 8.4891 8.4962 10.0080 10.0207 10.0952 10.0952 10.6874 10.6884 14.5875 14.5910 14.6268 14.6286 14.8899 14.8900 16.6646 16.6692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5008 0.3352 ( 2656 PWs) bands (ev): -45.6462 -45.6462 -22.3873 -22.3866 -21.7404 -21.7403 -21.7318 -21.7308 -13.5878 -13.5878 -5.3879 -5.3801 -5.3004 -5.2845 -5.2625 -5.2623 -0.8843 -0.8064 0.7798 0.7982 0.8546 0.9198 6.3938 6.3938 6.9632 6.9632 7.2393 7.2408 7.9291 7.9648 8.3458 8.3977 8.5254 8.5313 10.4759 10.4784 10.4810 10.4848 10.7207 10.7216 14.9156 14.9158 14.9728 14.9740 15.0074 15.0083 17.6323 17.6453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5008-0.5028 ( 2608 PWs) bands (ev): -45.6459 -45.6459 -22.3908 -22.3908 -21.7416 -21.7416 -21.7389 -21.7389 -13.5674 -13.5674 -5.2551 -5.2551 -5.2154 -5.2154 -5.2008 -5.2008 -1.0246 -1.0246 0.6158 0.6158 0.6195 0.6195 6.2547 6.2547 6.8789 6.8789 6.9682 6.9682 8.1017 8.1017 8.5877 8.5877 8.6323 8.6323 10.7357 10.7357 10.7647 10.7647 10.7755 10.7755 15.0626 15.0626 15.1156 15.1156 15.1786 15.1786 17.5215 17.5219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.7489 ev ! total energy = -280.44633795 Ry Harris-Foulkes estimate = -280.44633795 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.89874973 Ry hartree contribution = 59.30088966 Ry xc contribution = -61.56541644 Ry ewald contribution = -209.28306143 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file BaTiO3.save init_run : 182.25s CPU 274.34s WALL ( 1 calls) electrons : 293.13s CPU 303.07s WALL ( 1 calls) Called by init_run: wfcinit : 156.91s CPU 207.79s WALL ( 1 calls) potinit : 5.32s CPU 11.07s WALL ( 1 calls) Called by electrons: c_bands : 250.79s CPU 256.96s WALL ( 21 calls) sum_band : 35.89s CPU 37.34s WALL ( 21 calls) v_of_rho : 1.41s CPU 5.29s WALL ( 22 calls) v_h : 0.21s CPU 0.45s WALL ( 22 calls) v_xc : 1.18s CPU 2.96s WALL ( 22 calls) newd : 5.53s CPU 6.53s WALL ( 22 calls) mix_rho : 0.73s CPU 1.85s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.79s WALL ( 3440 calls) cegterg : 241.57s CPU 247.42s WALL ( 1680 calls) Called by sum_band: sum_band:bec : 3.64s CPU 4.31s WALL ( 1680 calls) addusdens : 2.38s CPU 2.49s WALL ( 21 calls) Called by *egterg: h_psi : 262.28s CPU 310.90s WALL ( 6175 calls) s_psi : 12.90s CPU 15.47s WALL ( 6175 calls) g_psi : 0.15s CPU 0.22s WALL ( 4415 calls) cdiaghg : 66.50s CPU 68.07s WALL ( 6095 calls) cegterg:over : 17.82s CPU 16.96s WALL ( 4415 calls) cegterg:upda : 1.44s CPU 2.78s WALL ( 4415 calls) cegterg:last : 0.81s CPU 1.42s WALL ( 1680 calls) Called by h_psi: h_psi:vloc : 233.15s CPU 276.66s WALL ( 6175 calls) h_psi:vnl : 29.00s CPU 33.94s WALL ( 6175 calls) add_vuspsi : 7.67s CPU 10.84s WALL ( 6175 calls) General routines calbec : 28.14s CPU 28.90s WALL ( 7855 calls) fft : 4.43s CPU 7.67s WALL ( 666 calls) ffts : 0.42s CPU 0.66s WALL ( 172 calls) fftw : 245.09s CPU 284.94s WALL ( 943900 calls) interpolate : 0.57s CPU 0.86s WALL ( 172 calls) Parallel routines fft_scatter : 220.10s CPU 250.17s WALL ( 944738 calls) PWSCF : 8m21.32s CPU 11m27.98s WALL This run was terminated on: 21:50:13 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=