Program PWSCF v.5.3.0 (svn rev. 11974) starts on 25Nov2016 at 11:13:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 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 22 22 6 650 631 98 Max 23 23 7 657 653 105 Sum 1465 1449 421 41831 41003 6511 bravais-lattice index = 14 lattice parameter (alat) = 7.5298 a.u. unit-cell volume = 424.2193 (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 = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.529777 celldm(2)= 1.000000 celldm(3)= 0.993679 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.002999 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.002999 0.999996 0.000000 ) a(3) = ( 0.000000 0.000000 0.993679 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.002999 -0.000000 ) b(2) = ( 0.000000 1.000004 -0.000000 ) b(3) = ( 0.000000 0.000000 1.006361 ) 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-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 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 and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E 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 0.1677269), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3354537), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5031806), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666674 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666674 0.1677269), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666674 0.3354537), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666674 -0.5031806), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333348 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333348 0.1677269), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333348 0.3354537), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333348 -0.5031806), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000022 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000022 0.1677269), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000022 0.3354537), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000022 -0.5031806), wk = 0.0046296 k( 17) = ( 0.1666667 0.0004998 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0004998 0.1677269), wk = 0.0185185 k( 19) = ( 0.1666667 0.0004998 0.3354537), wk = 0.0185185 k( 20) = ( 0.1666667 0.0004998 -0.5031806), wk = 0.0092593 k( 21) = ( 0.1666667 0.1671673 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1671673 0.1677269), wk = 0.0185185 k( 23) = ( 0.1666667 0.1671673 0.3354537), wk = 0.0185185 k( 24) = ( 0.1666667 0.1671673 -0.5031806), wk = 0.0092593 k( 25) = ( 0.1666667 0.3338347 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3338347 0.1677269), wk = 0.0185185 k( 27) = ( 0.1666667 0.3338347 0.3354537), wk = 0.0185185 k( 28) = ( 0.1666667 0.3338347 -0.5031806), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4995024 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4995024 0.1677269), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4995024 0.3354537), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4995024 -0.5031806), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3328350 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3328350 0.1677269), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3328350 0.3354537), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3328350 -0.5031806), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1661676 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1661676 0.1677269), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1661676 0.3354537), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1661676 -0.5031806), wk = 0.0092593 k( 41) = ( 0.3333333 0.0009997 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0009997 0.1677269), wk = 0.0185185 k( 43) = ( 0.3333333 0.0009997 0.3354537), wk = 0.0185185 k( 44) = ( 0.3333333 0.0009997 -0.5031806), wk = 0.0092593 k( 45) = ( 0.3333333 0.1676671 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1676671 0.1677269), wk = 0.0185185 k( 47) = ( 0.3333333 0.1676671 0.3354537), wk = 0.0185185 k( 48) = ( 0.3333333 0.1676671 -0.5031806), wk = 0.0092593 k( 49) = ( 0.3333333 0.3343345 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3343345 0.1677269), wk = 0.0185185 k( 51) = ( 0.3333333 0.3343345 0.3354537), wk = 0.0185185 k( 52) = ( 0.3333333 0.3343345 -0.5031806), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4990026 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4990026 0.1677269), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4990026 0.3354537), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4990026 -0.5031806), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3323351 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3323351 0.1677269), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3323351 0.3354537), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3323351 -0.5031806), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1656677 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1656677 0.1677269), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1656677 0.3354537), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1656677 -0.5031806), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0014995 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0014995 0.1677269), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0014995 0.3354537), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0014995 -0.5031806), wk = 0.0046296 k( 69) = ( -0.5000000 0.1651679 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1651679 0.1677269), wk = 0.0185185 k( 71) = ( -0.5000000 0.1651679 0.3354537), wk = 0.0185185 k( 72) = ( -0.5000000 0.1651679 -0.5031806), wk = 0.0092593 k( 73) = ( -0.5000000 0.3318353 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3318353 0.1677269), wk = 0.0185185 k( 75) = ( -0.5000000 0.3318353 0.3354537), wk = 0.0185185 k( 76) = ( -0.5000000 0.3318353 -0.5031806), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5015018 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5015018 0.1677269), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5015018 0.3354537), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5015018 -0.5031806), 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: 41831 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 41003 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 180, 48) NL pseudopotentials 0.15 Mb ( 90, 111) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 655) G-vector shells 0.00 Mb ( 330) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 180, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.16 Mb ( 111, 2, 48) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 39.87102, renormalised to 40.00000 Starting wfc are 34 randomized atomic wfcs + 14 random wfc total cpu time spent up to now is 11.9 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 45.4 secs total energy = -273.46059759 Ry Harris-Foulkes estimate = -274.79774127 Ry estimated scf accuracy < 1.71795712 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 4.2 total cpu time spent up to now is 66.6 secs total energy = -273.81654257 Ry Harris-Foulkes estimate = -276.66947318 Ry estimated scf accuracy < 8.31595253 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 4.0 total cpu time spent up to now is 85.3 secs total energy = -274.37286815 Ry Harris-Foulkes estimate = -274.59307636 Ry estimated scf accuracy < 0.59219180 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 3.8 total cpu time spent up to now is 101.8 secs total energy = -274.46282880 Ry Harris-Foulkes estimate = -274.50880100 Ry estimated scf accuracy < 0.14791843 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 5.2 total cpu time spent up to now is 121.2 secs total energy = -274.50322526 Ry Harris-Foulkes estimate = -274.51792425 Ry estimated scf accuracy < 0.07139462 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 1.7 total cpu time spent up to now is 135.8 secs total energy = -274.50525008 Ry Harris-Foulkes estimate = -274.50911238 Ry estimated scf accuracy < 0.00967367 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.42E-05, avg # of iterations = 5.0 total cpu time spent up to now is 153.6 secs total energy = -274.50456371 Ry Harris-Foulkes estimate = -274.51490658 Ry estimated scf accuracy < 0.06682231 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 1.8 total cpu time spent up to now is 167.5 secs total energy = -274.50931335 Ry Harris-Foulkes estimate = -274.50947276 Ry estimated scf accuracy < 0.00760357 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 2.5 total cpu time spent up to now is 180.4 secs total energy = -274.50885042 Ry Harris-Foulkes estimate = -274.50963171 Ry estimated scf accuracy < 0.00794227 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 195.1 secs total energy = -274.50933296 Ry Harris-Foulkes estimate = -274.50938159 Ry estimated scf accuracy < 0.00140928 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 2.6 total cpu time spent up to now is 207.2 secs total energy = -274.50936961 Ry Harris-Foulkes estimate = -274.50937750 Ry estimated scf accuracy < 0.00062181 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 1.8 total cpu time spent up to now is 222.3 secs total energy = -274.50927965 Ry Harris-Foulkes estimate = -274.50939280 Ry estimated scf accuracy < 0.00116317 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 2.4 total cpu time spent up to now is 235.2 secs total energy = -274.50936199 Ry Harris-Foulkes estimate = -274.50937111 Ry estimated scf accuracy < 0.00022722 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 3.0 total cpu time spent up to now is 249.0 secs total energy = -274.50937559 Ry Harris-Foulkes estimate = -274.50937509 Ry estimated scf accuracy < 0.00007117 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 3.5 total cpu time spent up to now is 265.0 secs total energy = -274.50938327 Ry Harris-Foulkes estimate = -274.50938172 Ry estimated scf accuracy < 0.00010311 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 1.0 total cpu time spent up to now is 276.2 secs total energy = -274.50937925 Ry Harris-Foulkes estimate = -274.50938427 Ry estimated scf accuracy < 0.00013502 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 1.0 total cpu time spent up to now is 290.0 secs total energy = -274.50937901 Ry Harris-Foulkes estimate = -274.50938301 Ry estimated scf accuracy < 0.00002501 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.25E-08, avg # of iterations = 1.8 total cpu time spent up to now is 302.8 secs total energy = -274.50937444 Ry Harris-Foulkes estimate = -274.50938001 Ry estimated scf accuracy < 0.00000918 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 4.7 total cpu time spent up to now is 325.2 secs total energy = -274.50937702 Ry Harris-Foulkes estimate = -274.50938642 Ry estimated scf accuracy < 0.00005079 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 1.2 total cpu time spent up to now is 336.5 secs total energy = -274.50937642 Ry Harris-Foulkes estimate = -274.50937871 Ry estimated scf accuracy < 0.00001201 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 4.2 total cpu time spent up to now is 355.3 secs total energy = -274.50937868 Ry Harris-Foulkes estimate = -274.50937869 Ry estimated scf accuracy < 0.00000028 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-10, avg # of iterations = 4.7 total cpu time spent up to now is 375.9 secs total energy = -274.50937876 Ry Harris-Foulkes estimate = -274.50937880 Ry estimated scf accuracy < 0.00000026 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-10, avg # of iterations = 1.0 total cpu time spent up to now is 387.0 secs total energy = -274.50937876 Ry Harris-Foulkes estimate = -274.50937877 Ry estimated scf accuracy < 0.00000010 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 402.5 secs total energy = -274.50937875 Ry Harris-Foulkes estimate = -274.50937876 Ry estimated scf accuracy < 0.00000006 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 1.4 total cpu time spent up to now is 414.5 secs total energy = -274.50937875 Ry Harris-Foulkes estimate = -274.50937876 Ry estimated scf accuracy < 0.00000001 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 3.9 total cpu time spent up to now is 433.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5141 PWs) bands (ev): -44.2084 -44.2084 -22.7434 -22.7434 -20.6213 -20.6213 -20.2305 -20.2305 -15.9213 -15.9213 -8.0206 -8.0206 -6.1294 -6.1294 -2.9191 -2.9191 -1.5537 -1.5537 0.0814 0.0814 1.7749 1.7749 5.7898 5.7898 5.8390 5.8390 8.1147 8.1147 8.9920 8.9920 9.0464 9.0464 9.2707 9.2707 9.8927 9.8927 9.9742 9.9742 11.5244 11.5244 11.6595 11.6595 13.2415 13.2415 14.6010 14.6010 14.8129 14.8129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1677 ( 5129 PWs) bands (ev): -44.2094 -44.2092 -22.9624 -22.9559 -20.6218 -20.6154 -20.2230 -20.2228 -15.3368 -15.3307 -8.0292 -8.0288 -6.1198 -6.1198 -2.9243 -2.9205 -1.8712 -1.6972 -0.0836 -0.0809 0.7318 0.9179 5.7176 5.7229 5.7581 5.7598 7.6952 7.6990 8.7487 8.7494 8.8625 8.8711 9.0673 9.0688 10.6995 10.7275 10.8268 10.8303 11.5605 11.5630 12.6827 12.7185 13.3299 13.3302 14.6975 14.6995 14.8147 14.8149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3355 ( 5141 PWs) bands (ev): -44.2112 -44.2111 -23.3341 -23.3290 -20.6118 -20.6070 -20.2081 -20.2079 -14.0924 -14.0841 -8.0719 -8.0713 -6.1004 -6.1004 -2.9877 -2.9817 -2.5680 -2.3411 -0.8192 -0.5976 -0.3248 -0.3029 5.6194 5.6198 5.6477 5.6485 7.0831 7.0879 8.3276 8.3281 8.7560 8.7583 8.9698 8.9701 11.4492 11.4517 12.4042 12.4622 12.6123 12.6200 13.5263 13.5281 14.7157 14.7185 14.7389 14.7616 14.8132 14.8138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.1588 0.0964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5032 ( 5090 PWs) bands (ev): -44.2121 -44.2121 -23.4958 -23.4958 -20.6037 -20.6037 -20.2006 -20.2006 -13.3862 -13.3862 -8.1207 -8.1207 -6.0906 -6.0906 -3.2924 -3.2924 -2.7658 -2.7658 -1.1475 -1.1475 -0.4757 -0.4757 5.5827 5.5827 5.6105 5.6105 6.8363 6.8363 8.1420 8.1420 8.7347 8.7347 8.9507 8.9507 11.4120 11.4120 13.6293 13.6293 13.6541 13.6541 13.8629 13.8629 14.7065 14.7065 14.8000 14.8000 15.9912 15.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 5121 PWs) bands (ev): -44.2080 -44.2080 -22.7427 -22.7427 -20.6331 -20.6301 -20.2429 -20.2395 -15.9065 -15.9064 -7.8754 -7.8739 -6.1360 -6.1353 -3.1297 -3.1283 -1.5690 -1.5583 0.0557 0.0711 1.8159 1.8186 5.7231 5.7279 6.2511 6.2616 7.6091 7.6094 8.4875 8.5090 8.7198 8.7219 9.0830 9.1017 9.9418 9.9458 10.8396 10.8418 11.6327 11.6329 11.8008 11.8052 13.4714 13.4820 14.1498 14.1514 14.7842 14.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1677 ( 5125 PWs) bands (ev): -44.2090 -44.2089 -22.9613 -22.9547 -20.6324 -20.6253 -20.2352 -20.2319 -15.3222 -15.3162 -7.8795 -7.8784 -6.1238 -6.1234 -3.1324 -3.1292 -1.8963 -1.7258 -0.1402 -0.1176 0.7575 0.9437 5.6751 5.6799 6.1471 6.1564 7.5818 7.5919 8.3744 8.3901 8.6346 8.6518 8.9030 8.9336 10.7749 10.7925 11.0185 11.0293 11.6181 11.6288 12.9570 12.9893 13.5615 13.5720 14.1703 14.1736 14.7973 14.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3355 ( 5123 PWs) bands (ev): -44.2109 -44.2107 -23.3324 -23.3272 -20.6222 -20.6168 -20.2200 -20.2170 -14.0786 -14.0702 -7.9108 -7.9100 -6.0995 -6.0989 -3.1734 -3.1724 -2.6222 -2.3913 -0.8733 -0.6513 -0.4213 -0.3431 5.6108 5.6116 6.0483 6.0523 7.2885 7.2956 8.2741 8.2813 8.4838 8.5009 8.7867 8.8162 11.2559 11.2585 12.4387 12.4882 12.5980 12.6121 13.7285 13.7322 14.1597 14.1633 14.8058 14.8076 15.0483 15.0682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.3507 0.1605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5032 ( 5114 PWs) bands (ev): -44.2117 -44.2117 -23.4938 -23.4938 -20.6151 -20.6125 -20.2125 -20.2096 -13.3734 -13.3734 -7.9514 -7.9510 -6.0873 -6.0865 -3.3815 -3.3813 -2.9099 -2.9092 -1.2314 -1.2279 -0.5739 -0.5674 5.5890 5.5894 6.0281 6.0310 7.1019 7.1057 8.2915 8.2952 8.3462 8.3707 8.7540 8.7811 11.2346 11.2354 13.6478 13.6509 13.8201 13.8218 13.8403 13.8515 14.1442 14.1468 14.8020 14.8028 16.1326 16.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 5140 PWs) bands (ev): -44.2073 -44.2073 -22.7414 -22.7413 -20.6554 -20.6524 -20.2620 -20.2587 -15.8768 -15.8767 -7.5022 -7.4999 -6.2636 -6.2614 -3.4746 -3.4716 -1.5799 -1.5653 0.0322 0.0519 1.9098 1.9132 5.5638 5.5661 6.4390 6.4490 6.7930 6.7938 8.5317 8.5322 8.8260 8.8271 8.9407 8.9446 9.9739 9.9755 11.0092 11.0093 12.1039 12.1082 12.3849 12.3862 12.6387 12.6388 13.9062 13.9125 14.9386 14.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0262 0.0261 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1677 ( 5121 PWs) bands (ev): -44.2083 -44.2081 -22.9591 -22.9524 -20.6545 -20.6475 -20.2542 -20.2510 -15.2931 -15.2870 -7.4944 -7.4926 -6.2518 -6.2501 -3.4697 -3.4665 -1.9412 -1.7761 -0.2241 -0.1737 0.8026 0.9896 5.5641 5.5666 6.3379 6.3441 7.2838 7.3049 8.5043 8.5102 8.5640 8.5759 8.7054 8.7239 10.8111 10.8226 10.9183 10.9247 12.3686 12.3785 12.6235 12.6335 13.3386 13.3713 13.9653 13.9715 14.9595 14.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0761 0.0382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3355 ( 5135 PWs) bands (ev): -44.2101 -44.2100 -23.3290 -23.3237 -20.6441 -20.6386 -20.2389 -20.2359 -14.0509 -14.0424 -7.4937 -7.4926 -6.2319 -6.2299 -3.4744 -3.4678 -2.7189 -2.4871 -1.0262 -0.7862 -0.5275 -0.3699 5.5741 5.5763 6.3240 6.3272 7.7062 7.7204 8.3856 8.4008 8.4311 8.4395 8.6262 8.6401 10.8700 10.8713 12.5275 12.5576 12.5691 12.5811 13.0222 13.0372 14.0950 14.0973 15.0144 15.0197 15.2724 15.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9129 0.8179 0.6516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5032 ( 5144 PWs) bands (ev): -44.2110 -44.2110 -23.4899 -23.4899 -20.6367 -20.6342 -20.2313 -20.2284 -13.3474 -13.3474 -7.5107 -7.5102 -6.2256 -6.2250 -3.5401 -3.5398 -3.1240 -3.1230 -1.4434 -1.4414 -0.6711 -0.6663 5.5826 5.5846 6.3346 6.3378 7.6234 7.6262 8.3797 8.3887 8.5156 8.5200 8.6237 8.6372 10.8813 10.8825 12.6111 12.6112 13.7315 13.7480 13.9300 13.9331 14.1658 14.1683 15.0619 15.0666 16.1585 16.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1708 0.1692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5102 PWs) bands (ev): -44.2069 -44.2069 -22.7406 -22.7406 -20.6658 -20.6658 -20.2689 -20.2689 -15.8620 -15.8620 -7.2066 -7.2066 -6.4569 -6.4569 -3.6060 -3.6060 -1.5678 -1.5678 0.0406 0.0406 1.9645 1.9645 5.5035 5.5035 6.0621 6.0621 6.4668 6.4668 8.8296 8.8296 8.9767 8.9767 9.6851 9.6851 9.9901 9.9901 10.8588 10.8588 11.2448 11.2448 12.2461 12.2461 12.8767 12.8767 14.0512 14.0512 15.0923 15.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1677 ( 5122 PWs) bands (ev): -44.2079 -44.2077 -22.9579 -22.9513 -20.6661 -20.6596 -20.2616 -20.2607 -15.2785 -15.2725 -7.1852 -7.1850 -6.4560 -6.4548 -3.5957 -3.5941 -1.9569 -1.7938 -0.2529 -0.1916 0.8223 1.0092 5.5232 5.5235 6.0654 6.0684 7.0231 7.0455 8.5742 8.5784 8.6585 8.6670 9.6870 9.6885 10.7451 10.7527 10.8294 10.8417 11.2618 11.2683 12.8630 12.8781 13.4410 13.4692 14.0936 14.0940 15.1196 15.1203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3355 ( 5138 PWs) bands (ev): -44.2098 -44.2096 -23.3272 -23.3220 -20.6554 -20.6506 -20.2462 -20.2455 -14.0369 -14.0284 -7.1464 -7.1449 -6.4677 -6.4640 -3.5744 -3.5654 -2.7656 -2.5334 -1.1088 -0.8631 -0.5463 -0.3746 5.5677 5.5679 6.0872 6.0888 7.9651 8.0095 8.2363 8.2822 8.3741 8.3753 9.6737 9.6746 10.6645 10.6717 11.2702 11.2770 12.5465 12.5776 13.3166 13.3299 14.1900 14.1912 15.2108 15.2119 15.3327 15.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9595 0.7072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5032 ( 5156 PWs) bands (ev): -44.2106 -44.2106 -23.4880 -23.4880 -20.6470 -20.6470 -20.2383 -20.2383 -13.3342 -13.3342 -7.1324 -7.1324 -6.4866 -6.4866 -3.5652 -3.5652 -3.2279 -3.2279 -1.5590 -1.5590 -0.6905 -0.6905 5.5913 5.5913 6.0997 6.0997 7.9428 7.9428 8.3171 8.3171 8.5184 8.5184 9.6651 9.6651 10.7088 10.7088 11.2642 11.2642 13.7616 13.7616 14.1282 14.1282 14.2405 14.2405 15.3124 15.3124 16.1536 16.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0005-0.0000 ( 5121 PWs) bands (ev): -44.2080 -44.2080 -22.7427 -22.7427 -20.6331 -20.6301 -20.2429 -20.2395 -15.9065 -15.9064 -7.8754 -7.8739 -6.1360 -6.1353 -3.1297 -3.1283 -1.5690 -1.5583 0.0557 0.0711 1.8159 1.8186 5.7231 5.7279 6.2511 6.2616 7.6091 7.6094 8.4874 8.5090 8.7199 8.7220 9.0830 9.1018 9.9417 9.9458 10.8396 10.8418 11.6327 11.6329 11.8008 11.8052 13.4714 13.4820 14.1498 14.1514 14.7842 14.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0005 0.1677 ( 5125 PWs) bands (ev): -44.2090 -44.2089 -22.9613 -22.9547 -20.6324 -20.6253 -20.2352 -20.2319 -15.3222 -15.3162 -7.8795 -7.8784 -6.1238 -6.1234 -3.1324 -3.1292 -1.8963 -1.7258 -0.1402 -0.1176 0.7575 0.9437 5.6751 5.6799 6.1471 6.1564 7.5818 7.5919 8.3744 8.3901 8.6346 8.6518 8.9030 8.9337 10.7749 10.7925 11.0185 11.0293 11.6181 11.6288 12.9570 12.9892 13.5615 13.5720 14.1703 14.1736 14.7973 14.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3355 ( 5123 PWs) bands (ev): -44.2109 -44.2107 -23.3324 -23.3272 -20.6222 -20.6168 -20.2200 -20.2170 -14.0786 -14.0702 -7.9108 -7.9100 -6.0995 -6.0988 -3.1735 -3.1724 -2.6222 -2.3913 -0.8733 -0.6513 -0.4213 -0.3431 5.6108 5.6116 6.0483 6.0523 7.2885 7.2956 8.2741 8.2813 8.4838 8.5009 8.7868 8.8163 11.2559 11.2585 12.4387 12.4882 12.5980 12.6121 13.7285 13.7322 14.1597 14.1634 14.8058 14.8076 15.0483 15.0682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.3507 0.1605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0005-0.5032 ( 5114 PWs) bands (ev): -44.2117 -44.2117 -23.4938 -23.4938 -20.6151 -20.6125 -20.2125 -20.2096 -13.3734 -13.3734 -7.9514 -7.9510 -6.0873 -6.0865 -3.3815 -3.3813 -2.9099 -2.9092 -1.2314 -1.2279 -0.5739 -0.5674 5.5890 5.5894 6.0281 6.0310 7.1019 7.1057 8.2915 8.2952 8.3462 8.3707 8.7540 8.7811 11.2346 11.2354 13.6478 13.6509 13.8201 13.8218 13.8403 13.8515 14.1442 14.1468 14.8020 14.8028 16.1326 16.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672-0.0000 ( 5131 PWs) bands (ev): -44.2076 -44.2076 -22.7421 -22.7420 -20.6442 -20.6381 -20.2558 -20.2489 -15.8919 -15.8917 -7.7312 -7.7265 -6.1220 -6.1174 -3.3679 -3.3644 -1.5808 -1.5633 0.0305 0.0559 1.8558 1.8603 6.0923 6.1176 6.3123 6.3464 7.5207 7.5240 8.0339 8.0364 8.1337 8.1690 8.6406 8.6761 10.6138 10.6176 11.0839 11.0941 11.5896 11.5963 12.1194 12.1263 13.4695 13.4733 14.1418 14.1577 14.3646 14.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672 0.1677 ( 5129 PWs) bands (ev): -44.2086 -44.2085 -22.9602 -22.9536 -20.6427 -20.6340 -20.2479 -20.2413 -15.3079 -15.3018 -7.7312 -7.7273 -6.1063 -6.1028 -3.3683 -3.3642 -1.9180 -1.7508 -0.1883 -0.1650 0.7790 0.9684 6.0366 6.0526 6.2322 6.2540 7.5106 7.5271 7.9996 8.0068 8.3550 8.3855 8.6999 8.7289 10.8198 10.8313 11.2640 11.3034 11.6243 11.6438 13.3384 13.3655 13.5397 13.5416 14.1569 14.1724 14.4042 14.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3355 ( 5124 PWs) bands (ev): -44.2105 -44.2103 -23.3307 -23.3255 -20.6325 -20.6253 -20.2325 -20.2264 -14.0650 -14.0566 -7.7514 -7.7490 -6.0740 -6.0726 -3.3966 -3.3916 -2.6662 -2.4328 -0.9024 -0.6921 -0.5142 -0.4235 5.9891 5.9975 6.1451 6.1581 7.4420 7.4593 7.9924 8.0107 8.4067 8.4150 8.6584 8.6797 11.0474 11.0532 12.4625 12.5062 12.5875 12.5945 13.6688 13.6711 14.1514 14.1677 14.4566 14.4580 15.5496 15.5712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9978 0.5387 0.4111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1672-0.5032 ( 5136 PWs) bands (ev): -44.2114 -44.2114 -23.4919 -23.4919 -20.6258 -20.6205 -20.2248 -20.2189 -13.3607 -13.3606 -7.7840 -7.7821 -6.0572 -6.0571 -3.5225 -3.5225 -3.0276 -3.0260 -1.2861 -1.2787 -0.6979 -0.6843 5.9859 5.9933 6.1219 6.1332 7.3641 7.3823 7.9773 8.0069 8.4333 8.4397 8.5269 8.5594 11.0268 11.0302 13.6476 13.6497 13.7247 13.7291 13.8022 13.8238 14.1303 14.1477 14.4687 14.4697 16.4696 16.5013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3338-0.0000 ( 5131 PWs) bands (ev): -44.2069 -44.2069 -22.7407 -22.7406 -20.6650 -20.6588 -20.2760 -20.2690 -15.8627 -15.8625 -7.3640 -7.3542 -6.1959 -6.1833 -3.7736 -3.7662 -1.5893 -1.5708 0.0051 0.0301 1.9463 1.9508 6.1069 6.1083 6.5148 6.5300 6.8603 6.8607 7.9544 7.9559 8.0211 8.0275 8.5444 8.5541 10.6799 10.6872 11.2060 11.2152 12.3702 12.3722 12.4303 12.4336 12.5184 12.5210 13.7357 13.7434 14.7268 14.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9936 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3338 0.1677 ( 5128 PWs) bands (ev): -44.2079 -44.2077 -22.9579 -22.9513 -20.6633 -20.6546 -20.2679 -20.2613 -15.2792 -15.2732 -7.3530 -7.3446 -6.1783 -6.1676 -3.7668 -3.7601 -1.9580 -1.7957 -0.2680 -0.2310 0.8203 1.0096 6.1005 6.1016 6.4170 6.4236 7.3314 7.3568 7.8076 7.8172 8.2792 8.2916 8.5910 8.5962 10.6665 10.6725 11.3597 11.3764 12.3574 12.3653 12.5324 12.5395 13.7232 13.7349 13.8074 13.8203 14.7889 14.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9852 0.9755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3338 0.3355 ( 5121 PWs) bands (ev): -44.2098 -44.2096 -23.3273 -23.3220 -20.6529 -20.6456 -20.2523 -20.2462 -14.0376 -14.0292 -7.3433 -7.3377 -6.1436 -6.1373 -3.7642 -3.7568 -2.7481 -2.5173 -1.0250 -0.7947 -0.6500 -0.4829 6.1093 6.1108 6.3956 6.4000 7.7108 7.7249 7.9575 7.9813 8.4620 8.4775 8.5946 8.6138 10.6263 10.6328 12.4039 12.4117 12.6002 12.6229 13.0021 13.0165 13.8303 13.8354 14.9010 14.9115 15.9507 15.9721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3134 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3338-0.5032 ( 5122 PWs) bands (ev): -44.2106 -44.2106 -23.4880 -23.4880 -20.6460 -20.6407 -20.2446 -20.2386 -13.3349 -13.3348 -7.3534 -7.3491 -6.1283 -6.1251 -3.7967 -3.7955 -3.1875 -3.1854 -1.4546 -1.4491 -0.8314 -0.8200 6.1206 6.1221 6.4023 6.4065 7.8319 7.8404 7.8711 7.9122 8.5271 8.5388 8.6349 8.6703 10.6164 10.6242 12.4962 12.4986 13.7076 13.7282 13.8542 13.8590 13.9301 13.9306 14.9560 14.9678 16.3972 16.4292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995 0.0000 ( 5121 PWs) bands (ev): -44.2065 -44.2065 -22.7400 -22.7399 -20.6746 -20.6715 -20.2833 -20.2797 -15.8481 -15.8480 -7.0787 -7.0656 -6.3570 -6.3405 -3.9350 -3.9294 -1.5789 -1.5729 0.0103 0.0176 1.9986 2.0000 6.0867 6.0900 6.1096 6.1137 6.5421 6.5425 8.0175 8.0177 8.0967 8.0977 9.5850 9.5859 10.6411 10.6477 11.1146 11.1170 11.1314 11.1410 12.5761 12.5772 12.8778 12.8786 13.7087 13.7125 14.9811 14.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7288 0.7126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995 0.1677 ( 5135 PWs) bands (ev): -44.2075 -44.2074 -22.9568 -22.9502 -20.6736 -20.6665 -20.2754 -20.2719 -15.2649 -15.2589 -7.0560 -7.0441 -6.3473 -6.3324 -3.9221 -3.9169 -1.9728 -1.8115 -0.2966 -0.2523 0.8398 1.0256 6.0884 6.0936 6.1270 6.1313 7.0996 7.1233 7.7751 7.7822 8.4254 8.4352 9.5875 9.5892 10.5387 10.5465 11.0855 11.0898 11.3931 11.4074 12.8804 12.8928 13.7275 13.7326 13.8872 13.9060 15.0520 15.0531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3355 ( 5117 PWs) bands (ev): -44.2094 -44.2093 -23.3255 -23.3203 -20.6630 -20.6574 -20.2598 -20.2566 -14.0239 -14.0154 -7.0126 -7.0033 -6.3376 -6.3263 -3.8951 -3.8880 -2.7885 -2.5599 -1.1029 -0.8654 -0.6732 -0.4942 6.1081 6.1124 6.1690 6.1728 7.7266 7.7303 8.0778 8.1438 8.4323 8.5058 9.5814 9.5840 10.4079 10.4164 11.1364 11.1424 12.5587 12.5834 13.3150 13.3285 13.7945 13.7968 15.1874 15.1970 16.0051 16.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9062 0.6117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4995-0.5032 ( 5108 PWs) bands (ev): -44.2103 -44.2103 -23.4861 -23.4861 -20.6556 -20.6528 -20.2521 -20.2490 -13.3219 -13.3218 -6.9955 -6.9880 -6.3444 -6.3367 -3.8808 -3.8798 -3.2614 -3.2604 -1.5587 -1.5566 -0.8581 -0.8527 6.1194 6.1233 6.1922 6.1958 7.7674 7.7708 8.1957 8.2769 8.5745 8.6595 9.5838 9.5842 10.4212 10.4294 11.1414 11.1438 13.7309 13.7356 13.8123 13.8149 14.1289 14.1313 15.3052 15.3124 16.1571 16.1713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.0000 ( 5135 PWs) bands (ev): -44.2069 -44.2069 -22.7406 -22.7406 -20.6619 -20.6617 -20.2726 -20.2725 -15.8627 -15.8627 -7.3667 -7.3646 -6.1828 -6.1794 -3.7701 -3.7696 -1.5839 -1.5785 0.0129 0.0202 1.9476 1.9488 6.1107 6.1121 6.5132 6.5259 6.8668 6.8683 7.9478 7.9493 8.0679 8.0775 8.4808 8.4840 10.6986 10.7031 11.2008 11.2047 12.3629 12.3635 12.4281 12.4284 12.5227 12.5227 13.7554 13.7591 14.7589 14.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.1677 ( 5132 PWs) bands (ev): -44.2079 -44.2077 -22.9579 -22.9513 -20.6621 -20.6556 -20.2650 -20.2644 -15.2793 -15.2732 -7.3567 -7.3546 -6.1654 -6.1622 -3.7647 -3.7634 -1.9593 -1.7958 -0.2660 -0.2344 0.8237 1.0057 6.1010 6.1029 6.4182 6.4247 7.3457 7.3659 7.8175 7.8223 8.3010 8.3102 8.5317 8.5339 10.6795 10.6837 11.3616 11.3760 12.3537 12.3615 12.5431 12.5512 13.6723 13.6930 13.8425 13.8469 14.8249 14.8305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9681 0.9437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328 0.3355 ( 5117 PWs) bands (ev): -44.2098 -44.2096 -23.3273 -23.3220 -20.6516 -20.6468 -20.2495 -20.2491 -14.0377 -14.0292 -7.3490 -7.3470 -6.1315 -6.1283 -3.7648 -3.7615 -2.7459 -2.5185 -1.0241 -0.8024 -0.6336 -0.4926 6.1066 6.1089 6.4026 6.4059 7.7364 7.7422 7.9638 7.9767 8.4513 8.4549 8.5628 8.5840 10.6321 10.6345 12.4230 12.4337 12.5965 12.6193 12.9954 13.0146 13.8399 13.8422 14.9158 14.9212 15.9265 15.9403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3749 0.1013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3328-0.5032 ( 5122 PWs) bands (ev): -44.2106 -44.2106 -23.4880 -23.4880 -20.6433 -20.6432 -20.2418 -20.2416 -13.3349 -13.3349 -7.3600 -7.3584 -6.1162 -6.1140 -3.8007 -3.8006 -3.1850 -3.1848 -1.4512 -1.4510 -0.8262 -0.8256 6.1171 6.1192 6.4121 6.4153 7.8570 7.8657 7.8799 7.8977 8.4789 8.4816 8.6451 8.6675 10.6171 10.6194 12.5156 12.5170 13.7099 13.7210 13.8603 13.8632 13.9173 13.9253 15.0011 15.0024 16.4012 16.4077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1662-0.0000 ( 5131 PWs) bands (ev): -44.2076 -44.2076 -22.7420 -22.7420 -20.6410 -20.6410 -20.2524 -20.2524 -15.8918 -15.8918 -7.7330 -7.7330 -6.1141 -6.1141 -3.3653 -3.3653 -1.5735 -1.5735 0.0420 0.0420 1.8577 1.8577 6.1493 6.1493 6.2816 6.2816 7.5494 7.5494 7.9999 7.9999 8.2284 8.2284 8.5723 8.5723 10.6563 10.6563 11.0712 11.0712 11.5768 11.5768 12.0857 12.0857 13.5460 13.5460 14.1598 14.1598 14.3826 14.3826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1662 0.1677 ( 5127 PWs) bands (ev): -44.2086 -44.2085 -22.9602 -22.9536 -20.6415 -20.6350 -20.2448 -20.2446 -15.3079 -15.3019 -7.7337 -7.7334 -6.0987 -6.0986 -3.3669 -3.3652 -1.9193 -1.7513 -0.1810 -0.1741 0.7827 0.9642 6.0912 6.0976 6.1892 6.1902 7.5144 7.5211 8.1507 8.1512 8.2359 8.2364 8.6839 8.6841 10.8290 10.8395 11.3323 11.3325 11.5707 11.5883 13.2584 13.2853 13.6437 13.6506 14.1643 14.1647 14.4331 14.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3355 ( 5136 PWs) bands (ev): -44.2105 -44.2103 -23.3307 -23.3255 -20.6312 -20.6264 -20.2296 -20.2294 -14.0650 -14.0566 -7.7550 -7.7544 -6.0665 -6.0665 -3.3965 -3.3960 -2.6629 -2.4345 -0.9020 -0.6972 -0.4835 -0.4496 6.0448 6.0458 6.0976 6.0978 7.4441 7.4479 8.1236 8.1251 8.2934 8.2940 8.6471 8.6472 11.0554 11.0555 12.4506 12.4933 12.5942 12.6009 13.7189 13.7196 14.1685 14.1687 14.4373 14.4427 15.5549 15.5687 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 0.9992 0.4161 0.3038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1662-0.5032 ( 5134 PWs) bands (ev): -44.2114 -44.2114 -23.4919 -23.4919 -20.6230 -20.6230 -20.2219 -20.2219 -13.3607 -13.3607 -7.7877 -7.7877 -6.0498 -6.0498 -3.5262 -3.5262 -3.0253 -3.0253 -1.2815 -1.2815 -0.6914 -0.6914 6.0421 6.0421 6.0747 6.0747 7.3712 7.3712 8.0647 8.0647 8.4389 8.4389 8.4472 8.4472 11.0267 11.0267 13.6461 13.6461 13.7641 13.7641 13.8054 13.8054 14.1564 14.1564 14.4843 14.4843 16.5604 16.5605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0010-0.0000 ( 5140 PWs) bands (ev): -44.2073 -44.2073 -22.7414 -22.7413 -20.6554 -20.6524 -20.2620 -20.2587 -15.8768 -15.8767 -7.5022 -7.4999 -6.2635 -6.2614 -3.4746 -3.4716 -1.5799 -1.5653 0.0322 0.0519 1.9098 1.9132 5.5638 5.5661 6.4390 6.4490 6.7930 6.7938 8.5317 8.5322 8.8260 8.8272 8.9407 8.9446 9.9739 9.9755 11.0092 11.0093 12.1039 12.1082 12.3849 12.3862 12.6388 12.6388 13.9062 13.9125 14.9386 14.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0262 0.0261 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0010 0.1677 ( 5121 PWs) bands (ev): -44.2083 -44.2081 -22.9591 -22.9524 -20.6545 -20.6475 -20.2542 -20.2510 -15.2931 -15.2870 -7.4944 -7.4926 -6.2518 -6.2501 -3.4697 -3.4665 -1.9412 -1.7761 -0.2241 -0.1737 0.8026 0.9896 5.5641 5.5666 6.3379 6.3441 7.2838 7.3049 8.5043 8.5102 8.5640 8.5760 8.7054 8.7239 10.8111 10.8226 10.9183 10.9247 12.3685 12.3785 12.6235 12.6335 13.3386 13.3713 13.9653 13.9715 14.9595 14.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0761 0.0382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0010 0.3355 ( 5135 PWs) bands (ev): -44.2101 -44.2100 -23.3290 -23.3237 -20.6441 -20.6386 -20.2389 -20.2359 -14.0509 -14.0424 -7.4937 -7.4926 -6.2319 -6.2299 -3.4744 -3.4678 -2.7189 -2.4871 -1.0262 -0.7862 -0.5275 -0.3699 5.5741 5.5763 6.3240 6.3272 7.7062 7.7204 8.3856 8.4008 8.4311 8.4395 8.6262 8.6401 10.8700 10.8713 12.5275 12.5576 12.5691 12.5811 13.0222 13.0372 14.0950 14.0973 15.0143 15.0197 15.2724 15.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9129 0.8178 0.6516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0010-0.5032 ( 5144 PWs) bands (ev): -44.2110 -44.2110 -23.4899 -23.4899 -20.6367 -20.6342 -20.2313 -20.2284 -13.3474 -13.3474 -7.5107 -7.5102 -6.2256 -6.2249 -3.5401 -3.5398 -3.1240 -3.1230 -1.4434 -1.4414 -0.6711 -0.6663 5.5826 5.5846 6.3346 6.3378 7.6234 7.6262 8.3797 8.3887 8.5156 8.5200 8.6237 8.6372 10.8813 10.8825 12.6111 12.6112 13.7315 13.7480 13.9300 13.9331 14.1658 14.1683 15.0619 15.0666 16.1588 16.1632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1708 0.1692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677-0.0000 ( 5131 PWs) bands (ev): -44.2069 -44.2069 -22.7407 -22.7406 -20.6650 -20.6588 -20.2760 -20.2690 -15.8627 -15.8625 -7.3640 -7.3542 -6.1959 -6.1833 -3.7736 -3.7662 -1.5893 -1.5708 0.0051 0.0301 1.9463 1.9508 6.1069 6.1083 6.5148 6.5300 6.8603 6.8607 7.9544 7.9559 8.0211 8.0275 8.5445 8.5541 10.6799 10.6872 11.2060 11.2152 12.3702 12.3722 12.4303 12.4336 12.5184 12.5210 13.7357 13.7434 14.7268 14.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9936 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677 0.1677 ( 5128 PWs) bands (ev): -44.2079 -44.2077 -22.9579 -22.9513 -20.6633 -20.6546 -20.2679 -20.2613 -15.2792 -15.2732 -7.3530 -7.3446 -6.1782 -6.1676 -3.7668 -3.7601 -1.9580 -1.7957 -0.2680 -0.2310 0.8203 1.0096 6.1005 6.1016 6.4170 6.4236 7.3314 7.3568 7.8076 7.8172 8.2792 8.2916 8.5910 8.5963 10.6665 10.6725 11.3597 11.3764 12.3574 12.3653 12.5324 12.5395 13.7232 13.7349 13.8074 13.8203 14.7889 14.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9852 0.9755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677 0.3355 ( 5121 PWs) bands (ev): -44.2098 -44.2096 -23.3273 -23.3220 -20.6529 -20.6456 -20.2523 -20.2462 -14.0376 -14.0292 -7.3433 -7.3377 -6.1436 -6.1373 -3.7642 -3.7568 -2.7481 -2.5173 -1.0250 -0.7947 -0.6500 -0.4829 6.1093 6.1108 6.3956 6.4000 7.7108 7.7249 7.9575 7.9813 8.4620 8.4775 8.5946 8.6138 10.6263 10.6328 12.4040 12.4117 12.6002 12.6229 13.0021 13.0165 13.8303 13.8354 14.9010 14.9115 15.9507 15.9721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3135 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1677-0.5032 ( 5122 PWs) bands (ev): -44.2106 -44.2106 -23.4880 -23.4880 -20.6460 -20.6407 -20.2446 -20.2386 -13.3349 -13.3348 -7.3534 -7.3491 -6.1283 -6.1251 -3.7967 -3.7955 -3.1875 -3.1854 -1.4546 -1.4491 -0.8314 -0.8200 6.1206 6.1221 6.4023 6.4064 7.8319 7.8404 7.8711 7.9122 8.5271 8.5388 8.6349 8.6703 10.6163 10.6242 12.4962 12.4986 13.7076 13.7282 13.8542 13.8590 13.9301 13.9306 14.9560 14.9678 16.3973 16.4290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3343-0.0000 ( 5147 PWs) bands (ev): -44.2061 -44.2061 -22.7393 -22.7392 -20.6826 -20.6764 -20.2981 -20.2910 -15.8345 -15.8343 -7.0074 -6.9862 -6.1093 -6.0778 -4.3517 -4.3366 -1.5945 -1.5774 -0.0242 -0.0021 2.0295 2.0335 6.4829 6.4927 6.7454 6.7461 6.9428 6.9485 7.1434 7.1512 7.7211 7.7247 8.2849 8.2886 10.4945 10.4974 12.0587 12.0687 12.2777 12.3044 12.4207 12.4451 12.5937 12.6044 12.8561 12.8599 14.8995 14.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4251 0.2520 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3343 0.1677 ( 5121 PWs) bands (ev): -44.2072 -44.2070 -22.9557 -22.9490 -20.6809 -20.6721 -20.2899 -20.2832 -15.2515 -15.2455 -6.9890 -6.9705 -6.0811 -6.0536 -4.3404 -4.3271 -1.9889 -1.8302 -0.3365 -0.3156 0.8548 1.0437 6.4058 6.4102 6.6775 6.6813 7.3900 7.4440 7.6625 7.7030 7.8027 7.8202 8.2957 8.2992 10.3276 10.3313 12.0506 12.0570 12.3419 12.3717 12.4310 12.4541 12.6283 12.6357 14.2786 14.2970 15.0208 15.0266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0550 0.0327 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3343 0.3355 ( 5112 PWs) bands (ev): -44.2091 -44.2089 -23.3239 -23.3186 -20.6703 -20.6630 -20.2740 -20.2678 -14.0111 -14.0026 -6.9580 -6.9453 -6.0202 -6.0027 -4.3221 -4.3130 -2.8087 -2.5827 -1.0513 -0.8729 -0.8048 -0.6453 6.3838 6.3874 6.6873 6.6896 7.7811 7.7823 8.1022 8.1881 8.3150 8.3242 8.5783 8.6777 10.1288 10.1411 12.0962 12.1067 12.5801 12.5893 12.9334 12.9768 13.0401 13.0677 15.2708 15.2775 16.2160 16.2256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6672 0.5052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3343-0.5032 ( 5110 PWs) bands (ev): -44.2099 -44.2099 -23.4842 -23.4841 -20.6634 -20.6579 -20.2662 -20.2601 -13.3096 -13.3095 -6.9509 -6.9414 -5.9870 -5.9762 -4.3251 -4.3214 -3.2816 -3.2793 -1.5197 -1.5129 -1.0620 -1.0493 6.3879 6.3912 6.7041 6.7069 7.8194 7.8233 8.3034 8.3230 8.3298 8.3972 8.8732 8.9811 10.0891 10.1148 12.1282 12.1400 12.6007 12.6117 13.8462 13.8911 13.9517 13.9801 15.3797 15.3961 16.0336 16.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3057 0.1642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4990 0.0000 ( 5145 PWs) bands (ev): -44.2058 -44.2058 -22.7386 -22.7386 -20.6907 -20.6875 -20.3063 -20.3027 -15.8204 -15.8203 -6.7260 -6.7006 -6.1558 -6.1204 -4.6288 -4.6163 -1.5852 -1.5776 -0.0226 -0.0135 2.0773 2.0790 6.0905 6.0919 6.7080 6.7093 6.8416 6.8441 7.1382 7.1408 7.6879 7.6880 9.3586 9.3614 10.3484 10.3497 10.8685 10.8726 12.3092 12.3117 12.3551 12.3580 12.8765 12.8793 12.9783 12.9800 14.9542 14.9564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4990 0.1677 ( 5134 PWs) bands (ev): -44.2068 -44.2066 -22.9546 -22.9479 -20.6896 -20.6825 -20.2982 -20.2948 -15.2377 -15.2317 -6.7008 -6.6781 -6.1283 -6.0967 -4.6129 -4.6016 -2.0002 -1.8420 -0.3603 -0.3436 0.8708 1.0570 6.0814 6.0849 6.7810 6.7842 7.2648 7.2942 7.6555 7.6830 7.7438 7.7499 9.3623 9.3656 10.1491 10.1561 10.8812 10.8875 12.3056 12.3095 12.4011 12.4156 12.9004 12.9120 14.4257 14.4425 15.1164 15.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4990 0.3355 ( 5117 PWs) bands (ev): -44.2087 -44.2085 -23.3222 -23.3169 -20.6789 -20.6733 -20.2823 -20.2791 -13.9977 -13.9892 -6.6496 -6.6334 -6.0714 -6.0496 -4.5783 -4.5705 -2.8405 -2.6170 -1.0952 -0.9304 -0.8450 -0.6883 6.0885 6.0898 6.7940 6.7964 7.7575 7.7586 8.2610 8.3633 8.5387 8.6497 9.3742 9.3797 9.8794 9.8926 10.8968 10.9028 12.3299 12.3328 12.9833 13.0023 13.3373 13.3505 15.4415 15.4445 16.1459 16.1537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4990-0.5032 ( 5112 PWs) bands (ev): -44.2096 -44.2096 -23.4823 -23.4822 -20.6715 -20.6687 -20.2745 -20.2714 -13.2967 -13.2967 -6.6252 -6.6130 -6.0439 -6.0292 -4.5601 -4.5566 -3.3307 -3.3295 -1.5843 -1.5811 -1.1242 -1.1180 6.0956 6.0959 6.8101 6.8127 7.7944 7.7947 8.5730 8.7145 8.8643 9.0312 9.4019 9.4043 9.8389 9.8686 10.9044 10.9103 12.3440 12.3470 13.9072 13.9173 14.1382 14.1417 15.6926 15.7028 15.8901 15.8983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5127 PWs) bands (ev): -44.2061 -44.2061 -22.7393 -22.7393 -20.6794 -20.6794 -20.2946 -20.2946 -15.8344 -15.8344 -7.0077 -7.0077 -6.0789 -6.0789 -4.3460 -4.3460 -1.5869 -1.5869 -0.0140 -0.0140 2.0311 2.0311 6.4289 6.4289 6.8508 6.8508 6.9848 6.9848 7.1080 7.1080 7.6697 7.6697 8.2814 8.2814 10.5002 10.5002 12.0825 12.0825 12.3320 12.3320 12.3874 12.3874 12.6000 12.6000 12.8439 12.8439 14.9217 14.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3167 0.3167 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323 0.1677 ( 5128 PWs) bands (ev): -44.2072 -44.2070 -22.9557 -22.9490 -20.6796 -20.6732 -20.2868 -20.2865 -15.2515 -15.2455 -6.9912 -6.9911 -6.0518 -6.0517 -4.3366 -4.3363 -1.9901 -1.8300 -0.3297 -0.3235 0.8579 1.0401 6.3603 6.3661 6.7568 6.7576 7.4181 7.4346 7.7043 7.7053 7.7380 7.7385 8.2908 8.2910 10.3330 10.3358 12.0819 12.0833 12.3614 12.3684 12.4209 12.4350 12.6227 12.6263 14.2455 14.2625 15.0550 15.0577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0806 0.0631 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323 0.3355 ( 5101 PWs) bands (ev): -44.2091 -44.2089 -23.3239 -23.3186 -20.6690 -20.6642 -20.2711 -20.2709 -14.0111 -14.0026 -6.9646 -6.9639 -5.9930 -5.9929 -4.3233 -4.3223 -2.8072 -2.5835 -1.0461 -0.9050 -0.7569 -0.6662 6.3476 6.3487 6.7588 6.7591 7.7420 7.7430 8.1487 8.1506 8.3019 8.3020 8.6281 8.6282 10.1367 10.1399 12.1232 12.1232 12.5829 12.5851 12.9601 12.9856 13.0262 13.0330 15.2798 15.2835 16.1813 16.1837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6203 0.5816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323-0.5032 ( 5114 PWs) bands (ev): -44.2099 -44.2099 -23.4842 -23.4842 -20.6606 -20.6606 -20.2632 -20.2632 -13.3095 -13.3095 -6.9596 -6.9596 -5.9609 -5.9609 -4.3308 -4.3308 -3.2793 -3.2793 -1.5155 -1.5155 -1.0559 -1.0559 6.3554 6.3554 6.7732 6.7732 7.7835 7.7835 8.3120 8.3120 8.3429 8.3429 8.9360 8.9360 10.0994 10.0994 12.1543 12.1543 12.6058 12.6058 13.8690 13.8690 13.9551 13.9551 15.4175 15.4175 16.0390 16.0390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2333 0.2333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1657-0.0000 ( 5135 PWs) bands (ev): -44.2069 -44.2069 -22.7406 -22.7406 -20.6619 -20.6617 -20.2726 -20.2725 -15.8627 -15.8627 -7.3667 -7.3646 -6.1827 -6.1794 -3.7701 -3.7696 -1.5839 -1.5785 0.0129 0.0202 1.9476 1.9488 6.1107 6.1121 6.5132 6.5259 6.8668 6.8683 7.9479 7.9493 8.0679 8.0775 8.4809 8.4841 10.6986 10.7030 11.2008 11.2047 12.3629 12.3635 12.4281 12.4284 12.5227 12.5227 13.7554 13.7591 14.7589 14.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1657 0.1677 ( 5132 PWs) bands (ev): -44.2079 -44.2077 -22.9579 -22.9513 -20.6621 -20.6556 -20.2650 -20.2644 -15.2793 -15.2732 -7.3567 -7.3546 -6.1654 -6.1622 -3.7647 -3.7634 -1.9593 -1.7958 -0.2660 -0.2344 0.8237 1.0057 6.1010 6.1028 6.4182 6.4246 7.3457 7.3659 7.8175 7.8223 8.3010 8.3102 8.5317 8.5339 10.6795 10.6837 11.3616 11.3760 12.3537 12.3615 12.5431 12.5512 13.6723 13.6930 13.8425 13.8469 14.8249 14.8305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9681 0.9437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1657 0.3355 ( 5117 PWs) bands (ev): -44.2098 -44.2096 -23.3273 -23.3220 -20.6516 -20.6468 -20.2495 -20.2491 -14.0377 -14.0292 -7.3490 -7.3470 -6.1315 -6.1283 -3.7649 -3.7615 -2.7459 -2.5185 -1.0241 -0.8024 -0.6336 -0.4926 6.1066 6.1089 6.4026 6.4059 7.7365 7.7422 7.9638 7.9767 8.4513 8.4549 8.5628 8.5840 10.6321 10.6345 12.4230 12.4337 12.5965 12.6193 12.9954 13.0146 13.8399 13.8422 14.9158 14.9212 15.9265 15.9403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3749 0.1013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1657-0.5032 ( 5122 PWs) bands (ev): -44.2106 -44.2106 -23.4880 -23.4880 -20.6433 -20.6432 -20.2418 -20.2416 -13.3349 -13.3349 -7.3600 -7.3584 -6.1161 -6.1140 -3.8007 -3.8006 -3.1850 -3.1848 -1.4512 -1.4510 -0.8262 -0.8256 6.1171 6.1192 6.4120 6.4152 7.8570 7.8657 7.8799 7.8977 8.4789 8.4816 8.6451 8.6675 10.6171 10.6194 12.5156 12.5170 13.7099 13.7210 13.8603 13.8632 13.9173 13.9253 15.0010 15.0024 16.4011 16.4077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0015 0.0000 ( 5102 PWs) bands (ev): -44.2069 -44.2069 -22.7406 -22.7406 -20.6658 -20.6658 -20.2689 -20.2689 -15.8620 -15.8620 -7.2066 -7.2066 -6.4569 -6.4569 -3.6060 -3.6060 -1.5678 -1.5678 0.0406 0.0406 1.9645 1.9645 5.5035 5.5035 6.0620 6.0620 6.4668 6.4668 8.8296 8.8296 8.9768 8.9768 9.6851 9.6851 9.9901 9.9901 10.8588 10.8588 11.2448 11.2448 12.2461 12.2461 12.8767 12.8767 14.0512 14.0512 15.0923 15.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0015 0.1677 ( 5122 PWs) bands (ev): -44.2079 -44.2077 -22.9579 -22.9513 -20.6661 -20.6596 -20.2616 -20.2607 -15.2785 -15.2725 -7.1852 -7.1850 -6.4560 -6.4548 -3.5957 -3.5941 -1.9569 -1.7938 -0.2529 -0.1916 0.8223 1.0092 5.5232 5.5235 6.0654 6.0684 7.0231 7.0454 8.5743 8.5784 8.6586 8.6670 9.6870 9.6885 10.7451 10.7527 10.8294 10.8417 11.2618 11.2682 12.8630 12.8780 13.4410 13.4692 14.0936 14.0940 15.1196 15.1203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3355 ( 5138 PWs) bands (ev): -44.2098 -44.2096 -23.3272 -23.3220 -20.6554 -20.6506 -20.2462 -20.2455 -14.0369 -14.0284 -7.1464 -7.1449 -6.4677 -6.4640 -3.5744 -3.5654 -2.7656 -2.5334 -1.1088 -0.8631 -0.5463 -0.3746 5.5677 5.5679 6.0872 6.0888 7.9651 8.0095 8.2363 8.2822 8.3741 8.3753 9.6737 9.6746 10.6645 10.6717 11.2702 11.2770 12.5465 12.5776 13.3166 13.3299 14.1900 14.1912 15.2108 15.2119 15.3327 15.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9595 0.7073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0015-0.5032 ( 5156 PWs) bands (ev): -44.2106 -44.2106 -23.4880 -23.4880 -20.6470 -20.6470 -20.2383 -20.2383 -13.3342 -13.3342 -7.1324 -7.1324 -6.4866 -6.4866 -3.5652 -3.5652 -3.2279 -3.2279 -1.5590 -1.5590 -0.6905 -0.6905 5.5913 5.5913 6.0997 6.0997 7.9428 7.9428 8.3171 8.3171 8.5184 8.5184 9.6651 9.6651 10.7088 10.7088 11.2642 11.2642 13.7616 13.7616 14.1282 14.1282 14.2405 14.2405 15.3124 15.3124 16.1535 16.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1652 0.0000 ( 5121 PWs) bands (ev): -44.2065 -44.2065 -22.7400 -22.7399 -20.6746 -20.6715 -20.2833 -20.2797 -15.8481 -15.8480 -7.0787 -7.0656 -6.3570 -6.3405 -3.9351 -3.9294 -1.5789 -1.5729 0.0103 0.0176 1.9986 2.0000 6.0867 6.0900 6.1096 6.1137 6.5421 6.5425 8.0175 8.0177 8.0967 8.0977 9.5850 9.5859 10.6411 10.6477 11.1146 11.1170 11.1314 11.1410 12.5761 12.5772 12.8778 12.8786 13.7087 13.7125 14.9811 14.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7288 0.7127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1652 0.1677 ( 5135 PWs) bands (ev): -44.2075 -44.2074 -22.9568 -22.9502 -20.6736 -20.6665 -20.2754 -20.2719 -15.2649 -15.2589 -7.0560 -7.0441 -6.3473 -6.3324 -3.9221 -3.9169 -1.9728 -1.8115 -0.2966 -0.2523 0.8398 1.0256 6.0884 6.0936 6.1270 6.1312 7.0996 7.1233 7.7751 7.7822 8.4254 8.4352 9.5875 9.5892 10.5387 10.5465 11.0855 11.0898 11.3931 11.4074 12.8804 12.8928 13.7275 13.7326 13.8872 13.9060 15.0520 15.0531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1652 0.3355 ( 5117 PWs) bands (ev): -44.2094 -44.2093 -23.3255 -23.3203 -20.6630 -20.6574 -20.2598 -20.2566 -14.0239 -14.0154 -7.0126 -7.0033 -6.3376 -6.3263 -3.8951 -3.8880 -2.7885 -2.5599 -1.1029 -0.8654 -0.6732 -0.4942 6.1081 6.1124 6.1690 6.1728 7.7267 7.7303 8.0778 8.1438 8.4323 8.5058 9.5814 9.5841 10.4079 10.4164 11.1364 11.1424 12.5587 12.5834 13.3150 13.3285 13.7945 13.7968 15.1874 15.1970 16.0051 16.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9062 0.6117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1652-0.5032 ( 5108 PWs) bands (ev): -44.2103 -44.2103 -23.4861 -23.4861 -20.6556 -20.6528 -20.2521 -20.2490 -13.3219 -13.3218 -6.9955 -6.9880 -6.3444 -6.3367 -3.8809 -3.8798 -3.2614 -3.2604 -1.5587 -1.5566 -0.8581 -0.8527 6.1194 6.1232 6.1922 6.1958 7.7674 7.7708 8.1957 8.2770 8.5745 8.6595 9.5838 9.5842 10.4212 10.4294 11.1414 11.1438 13.7309 13.7356 13.8123 13.8149 14.1289 14.1313 15.3052 15.3124 16.1570 16.1713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3318 0.0000 ( 5145 PWs) bands (ev): -44.2058 -44.2058 -22.7386 -22.7386 -20.6907 -20.6875 -20.3063 -20.3027 -15.8204 -15.8203 -6.7260 -6.7006 -6.1558 -6.1204 -4.6288 -4.6163 -1.5852 -1.5776 -0.0226 -0.0135 2.0773 2.0790 6.0905 6.0919 6.7080 6.7093 6.8416 6.8441 7.1382 7.1408 7.6879 7.6880 9.3586 9.3614 10.3484 10.3497 10.8685 10.8726 12.3092 12.3117 12.3551 12.3580 12.8765 12.8793 12.9783 12.9800 14.9542 14.9564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3318 0.1677 ( 5134 PWs) bands (ev): -44.2068 -44.2066 -22.9546 -22.9479 -20.6896 -20.6825 -20.2982 -20.2948 -15.2377 -15.2317 -6.7008 -6.6781 -6.1283 -6.0967 -4.6129 -4.6016 -2.0002 -1.8420 -0.3603 -0.3437 0.8708 1.0570 6.0814 6.0849 6.7810 6.7842 7.2648 7.2941 7.6555 7.6830 7.7438 7.7499 9.3624 9.3657 10.1491 10.1561 10.8812 10.8875 12.3056 12.3095 12.4011 12.4156 12.9004 12.9120 14.4257 14.4425 15.1164 15.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3318 0.3355 ( 5117 PWs) bands (ev): -44.2087 -44.2085 -23.3222 -23.3169 -20.6789 -20.6733 -20.2823 -20.2791 -13.9977 -13.9892 -6.6496 -6.6334 -6.0714 -6.0496 -4.5783 -4.5705 -2.8405 -2.6170 -1.0952 -0.9304 -0.8450 -0.6884 6.0885 6.0898 6.7940 6.7964 7.7575 7.7586 8.2610 8.3633 8.5387 8.6497 9.3743 9.3797 9.8794 9.8926 10.8968 10.9028 12.3299 12.3328 12.9833 13.0023 13.3373 13.3505 15.4415 15.4445 16.1459 16.1537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3318-0.5032 ( 5112 PWs) bands (ev): -44.2096 -44.2096 -23.4823 -23.4822 -20.6715 -20.6687 -20.2745 -20.2714 -13.2967 -13.2967 -6.6252 -6.6130 -6.0439 -6.0292 -4.5601 -4.5566 -3.3307 -3.3295 -1.5843 -1.5811 -1.1242 -1.1180 6.0956 6.0959 6.8101 6.8127 7.7944 7.7947 8.5730 8.7145 8.8643 9.0312 9.4019 9.4044 9.8389 9.8686 10.9044 10.9103 12.3440 12.3470 13.9072 13.9173 14.1382 14.1417 15.6926 15.7028 15.8901 15.8983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5168 PWs) bands (ev): -44.2054 -44.2054 -22.7379 -22.7379 -20.6980 -20.6980 -20.3150 -20.3150 -15.8064 -15.8064 -6.4173 -6.4173 -6.0584 -6.0584 -5.0406 -5.0406 -1.5764 -1.5764 -0.0224 -0.0224 2.1228 2.1228 5.9184 5.9184 6.5560 6.5560 6.7884 6.7884 6.8211 6.8211 8.6963 8.6963 9.5754 9.5754 10.1812 10.1812 10.6245 10.6245 11.0504 11.0504 12.8447 12.8447 12.9146 12.9146 13.1037 13.1037 14.8471 14.8471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1677 ( 5132 PWs) bands (ev): -44.2064 -44.2063 -22.9535 -22.9468 -20.6981 -20.6917 -20.3070 -20.3067 -15.2240 -15.2180 -6.3910 -6.3909 -6.0255 -6.0254 -5.0236 -5.0235 -2.0095 -1.8523 -0.3784 -0.3767 0.8837 1.0709 5.9151 5.9186 6.5698 6.5707 7.3467 7.3669 7.4418 7.4438 8.7246 8.7253 9.5796 9.5798 9.9504 9.9569 10.6447 10.6490 11.0472 11.0484 12.8827 12.8915 12.9205 12.9235 14.5971 14.6123 15.0585 15.0595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3355 ( 5122 PWs) bands (ev): -44.2083 -44.2082 -23.3205 -23.3151 -20.6873 -20.6825 -20.2911 -20.2909 -13.9845 -13.9760 -6.3361 -6.3352 -5.9531 -5.9530 -4.9865 -4.9854 -2.8690 -2.6471 -1.0999 -1.0043 -0.8872 -0.7533 5.9251 5.9264 6.6022 6.6027 8.4262 8.4284 8.6282 8.6287 8.8082 8.8125 9.5801 9.5832 9.5928 9.5973 10.6695 10.6723 11.0380 11.0395 13.3134 13.3330 13.3613 13.3673 15.4695 15.4698 16.2181 16.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5015-0.5032 ( 5088 PWs) bands (ev): -44.2092 -44.2092 -23.4803 -23.4803 -20.6788 -20.6788 -20.2831 -20.2831 -13.2839 -13.2839 -6.3069 -6.3069 -5.9126 -5.9126 -4.9652 -4.9652 -3.3718 -3.3718 -1.6224 -1.6224 -1.2124 -1.2124 5.9319 5.9319 6.6189 6.6189 8.8335 8.8335 8.8805 8.8805 9.1269 9.1269 9.5314 9.5314 9.5933 9.5933 10.6800 10.6800 11.0333 11.0333 14.1058 14.1058 14.1692 14.1692 15.7814 15.7814 15.9724 15.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5896 ev ! total energy = -274.50937876 Ry Harris-Foulkes estimate = -274.50937876 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -103.00309377 Ry hartree contribution = 76.13322250 Ry xc contribution = -57.96060246 Ry ewald contribution = -189.67843988 Ry smearing contrib. (-TS) = -0.00046515 Ry convergence has been achieved in 26 iterations Writing output data file BaTiO3.save init_run : 8.75s CPU 10.48s WALL ( 1 calls) electrons : 393.28s CPU 421.62s WALL ( 1 calls) Called by init_run: wfcinit : 8.02s CPU 9.62s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 332.75s CPU 355.00s WALL ( 26 calls) sum_band : 58.44s CPU 63.82s WALL ( 26 calls) v_of_rho : 0.15s CPU 0.18s WALL ( 27 calls) v_h : 0.01s CPU 0.01s WALL ( 27 calls) v_xc : 0.14s CPU 0.16s WALL ( 27 calls) newd : 1.19s CPU 1.24s WALL ( 27 calls) mix_rho : 0.14s CPU 0.16s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.45s WALL ( 4240 calls) cegterg : 324.77s CPU 346.52s WALL ( 2080 calls) Called by sum_band: sum_band:bec : 2.66s CPU 3.12s WALL ( 2080 calls) addusdens : 0.33s CPU 0.36s WALL ( 26 calls) Called by *egterg: h_psi : 250.48s CPU 270.61s WALL ( 8279 calls) s_psi : 4.41s CPU 4.61s WALL ( 8279 calls) g_psi : 0.09s CPU 0.18s WALL ( 6119 calls) cdiaghg : 48.34s CPU 47.38s WALL ( 8199 calls) cegterg:over : 10.01s CPU 11.06s WALL ( 6119 calls) cegterg:upda : 0.73s CPU 2.33s WALL ( 6119 calls) cegterg:last : 0.54s CPU 1.33s WALL ( 2160 calls) Called by h_psi: h_psi:vloc : 238.90s CPU 255.10s WALL ( 8279 calls) h_psi:vnl : 11.53s CPU 15.34s WALL ( 8279 calls) add_vuspsi : 4.90s CPU 6.17s WALL ( 8279 calls) General routines calbec : 9.31s CPU 12.58s WALL ( 10359 calls) fft : 0.63s CPU 0.70s WALL ( 821 calls) ffts : 0.12s CPU 0.15s WALL ( 212 calls) fftw : 290.59s CPU 307.56s WALL ( 1185208 calls) interpolate : 0.25s CPU 0.29s WALL ( 212 calls) Parallel routines fft_scatter : 284.02s CPU 255.38s WALL ( 1186241 calls) PWSCF : 6m55.38s CPU 7m57.72s WALL This run was terminated on: 11:21:16 25Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=