Program PWSCF v.5.1.1 starts on 24Nov2015 at 12:14: 7 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 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 46 26 7 1618 708 111 Max 47 27 8 1623 721 116 Sum 2239 1295 379 77767 34361 5459 bravais-lattice index = 14 lattice parameter (alat) = 9.8298 a.u. unit-cell volume = 788.6687 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.829796 celldm(2)= 1.000000 celldm(3)= 0.928926 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.448304 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.448304 0.893881 0.000000 ) a(3) = ( 0.000000 0.000000 0.928926 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.501525 -0.000000 ) b(2) = ( 0.000000 1.118717 -0.000000 ) b(3) = ( 0.000000 0.000000 1.076512 ) PseudoPot. # 1 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. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4644632 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 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 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2153023), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4306046), wk = 0.0160000 k( 4) = ( 0.0000000 0.2237433 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2237433 0.2153023), wk = 0.0320000 k( 6) = ( 0.0000000 0.2237433 0.4306046), wk = 0.0320000 k( 7) = ( 0.0000000 0.4474867 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4474867 0.2153023), wk = 0.0320000 k( 9) = ( 0.0000000 0.4474867 0.4306046), wk = 0.0320000 k( 10) = ( 0.2000000 0.1003050 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1003050 0.2153023), wk = 0.0320000 k( 12) = ( 0.2000000 0.1003050 0.4306046), wk = 0.0320000 k( 13) = ( 0.2000000 0.3240483 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3240483 0.2153023), wk = 0.0320000 k( 15) = ( 0.2000000 0.3240483 0.4306046), wk = 0.0320000 k( 16) = ( 0.2000000 0.5477917 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5477917 0.2153023), wk = 0.0320000 k( 18) = ( 0.2000000 0.5477917 0.4306046), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471817 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471817 0.2153023), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471817 0.4306046), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1234384 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1234384 0.2153023), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1234384 0.4306046), wk = 0.0320000 k( 25) = ( 0.4000000 0.2006099 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2006099 0.2153023), wk = 0.0320000 k( 27) = ( 0.4000000 0.2006099 0.4306046), wk = 0.0320000 k( 28) = ( 0.4000000 0.4243533 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4243533 0.2153023), wk = 0.0320000 k( 30) = ( 0.4000000 0.4243533 0.4306046), wk = 0.0320000 k( 31) = ( 0.4000000 0.6480966 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6480966 0.2153023), wk = 0.0320000 k( 33) = ( 0.4000000 0.6480966 0.4306046), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2468768 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2468768 0.2153023), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2468768 0.4306046), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0231334 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0231334 0.2153023), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0231334 0.4306046), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 77767 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34361 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 184, 58) NL pseudopotentials 0.31 Mb ( 92, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1623) G-vector shells 0.01 Mb ( 835) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 184, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.39 Mb ( 220, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99776, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 42.5 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 64.5 secs total energy = -192.96071359 Ry Harris-Foulkes estimate = -194.08800055 Ry estimated scf accuracy < 2.87050176 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 2.0 total cpu time spent up to now is 75.0 secs total energy = -193.08543372 Ry Harris-Foulkes estimate = -193.22822556 Ry estimated scf accuracy < 0.35783523 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-04, avg # of iterations = 4.9 total cpu time spent up to now is 93.7 secs total energy = -193.22608331 Ry Harris-Foulkes estimate = -193.24741100 Ry estimated scf accuracy < 0.10165896 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 1.8 total cpu time spent up to now is 103.3 secs total energy = -193.20382882 Ry Harris-Foulkes estimate = -193.22855272 Ry estimated scf accuracy < 0.05198617 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 4.5 total cpu time spent up to now is 126.7 secs total energy = -193.21964210 Ry Harris-Foulkes estimate = -193.26434809 Ry estimated scf accuracy < 0.12948852 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.8 total cpu time spent up to now is 142.8 secs total energy = -193.22575043 Ry Harris-Foulkes estimate = -193.23031725 Ry estimated scf accuracy < 0.01624714 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-05, avg # of iterations = 2.5 total cpu time spent up to now is 154.2 secs total energy = -193.22763593 Ry Harris-Foulkes estimate = -193.22827444 Ry estimated scf accuracy < 0.00286866 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.98E-06, avg # of iterations = 5.0 total cpu time spent up to now is 172.0 secs total energy = -193.22816661 Ry Harris-Foulkes estimate = -193.22828632 Ry estimated scf accuracy < 0.00031230 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.51E-07, avg # of iterations = 3.1 total cpu time spent up to now is 185.2 secs total energy = -193.22824452 Ry Harris-Foulkes estimate = -193.22824468 Ry estimated scf accuracy < 0.00000831 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 3.7 total cpu time spent up to now is 203.2 secs total energy = -193.22825745 Ry Harris-Foulkes estimate = -193.22826020 Ry estimated scf accuracy < 0.00001131 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 212.2 secs total energy = -193.22825537 Ry Harris-Foulkes estimate = -193.22825768 Ry estimated scf accuracy < 0.00000559 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 3.0 total cpu time spent up to now is 226.2 secs total energy = -193.22825728 Ry Harris-Foulkes estimate = -193.22825725 Ry estimated scf accuracy < 0.00000021 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.30E-10, avg # of iterations = 1.1 total cpu time spent up to now is 235.3 secs total energy = -193.22825723 Ry Harris-Foulkes estimate = -193.22825728 Ry estimated scf accuracy < 0.00000029 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 244.3 secs total energy = -193.22825718 Ry Harris-Foulkes estimate = -193.22825723 Ry estimated scf accuracy < 0.00000017 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 255.6 secs total energy = -193.22825720 Ry Harris-Foulkes estimate = -193.22825720 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 268.1 secs total energy = -193.22825720 Ry Harris-Foulkes estimate = -193.22825720 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 277.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4299 PWs) bands (ev): -13.5602 -13.5602 -12.9296 -12.9296 -10.7768 -10.7768 -9.1748 -9.1748 -8.9588 -8.9588 -8.8913 -8.8913 -3.3268 -3.3268 -3.1463 -3.1463 -2.9735 -2.9735 -0.6785 -0.6785 -0.0374 -0.0374 -0.0112 -0.0112 0.4498 0.4498 1.0120 1.0120 1.6091 1.6091 2.2476 2.2476 2.8209 2.8209 3.5306 3.5306 3.6425 3.6425 3.7841 3.7841 3.9677 3.9677 4.4636 4.4636 4.6703 4.6703 5.4677 5.4677 10.8135 10.8135 12.0349 12.0349 12.2018 12.2018 12.9324 12.9324 13.6869 13.6869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.2153 ( 4300 PWs) bands (ev): -13.4889 -13.4889 -12.9771 -12.9771 -10.6761 -10.6761 -9.2082 -9.2082 -9.1193 -9.1193 -8.9400 -8.9400 -3.5484 -3.5484 -3.4740 -3.4740 -2.3644 -2.3644 -0.6902 -0.6902 0.0428 0.0428 0.0754 0.0754 0.7912 0.7912 1.3531 1.3531 1.4563 1.4563 1.9943 1.9943 2.8459 2.8459 3.3194 3.3194 3.6011 3.6011 3.6899 3.6899 3.9293 3.9293 4.3809 4.3809 4.8330 4.8330 5.4574 5.4574 11.3036 11.3036 12.1870 12.1870 12.5224 12.5224 12.9350 12.9350 12.9386 12.9386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.4306 ( 4292 PWs) bands (ev): -13.3115 -13.3115 -13.1150 -13.1150 -10.3613 -10.3613 -9.8299 -9.8299 -9.0027 -9.0027 -8.9311 -8.9311 -3.8880 -3.8880 -3.8867 -3.8867 -0.9386 -0.9386 -0.5185 -0.5185 -0.1992 -0.1992 0.2088 0.2088 0.9170 0.9170 1.0294 1.0294 1.6194 1.6194 1.9370 1.9370 2.7692 2.7692 2.8028 2.8028 3.7364 3.7364 3.8591 3.8591 3.9212 3.9212 4.2095 4.2095 5.1764 5.1764 5.4128 5.4128 11.6357 11.6357 11.7374 11.7374 12.1613 12.1613 12.1840 12.1840 12.7462 12.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2237-0.0000 ( 4292 PWs) bands (ev): -13.4877 -13.4876 -12.9367 -12.9365 -10.7779 -10.7775 -9.7555 -9.7524 -8.8437 -8.8402 -8.6082 -8.6001 -3.4498 -3.4482 -2.9534 -2.9518 -2.4193 -2.4169 -0.8659 -0.8568 -0.1531 -0.1502 -0.0763 -0.0742 0.4889 0.4920 1.4186 1.4290 1.5284 1.5369 2.0783 2.0868 2.7927 2.7998 3.2727 3.2777 3.4426 3.4473 3.6551 3.6683 3.7536 3.7689 4.4505 4.4517 4.7164 4.7186 5.3678 5.3714 11.3253 11.3263 11.9851 11.9902 12.5427 12.5470 13.0249 13.0299 13.5063 13.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2237 0.2153 ( 4289 PWs) bands (ev): -13.4236 -13.4235 -12.9769 -12.9767 -10.6696 -10.6694 -9.6496 -9.6471 -9.1537 -9.1509 -8.7065 -8.6998 -3.5996 -3.5974 -2.8977 -2.8956 -2.2139 -2.2130 -0.6831 -0.6794 -0.1077 -0.1037 0.1711 0.1734 0.5381 0.5425 1.2225 1.2252 1.7302 1.7367 1.9251 1.9274 2.7919 2.7960 3.0805 3.0849 3.4135 3.4181 3.6445 3.6509 3.7957 3.8034 4.3630 4.3644 4.8327 4.8348 5.3499 5.3525 11.7249 11.7252 12.1113 12.1162 12.4375 12.4393 12.7562 12.7598 12.9519 12.9559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2237 0.4306 ( 4296 PWs) bands (ev): -13.2662 -13.2660 -13.0949 -13.0947 -10.3371 -10.3368 -9.7935 -9.7921 -9.3434 -9.3425 -8.9850 -8.9818 -3.6710 -3.6692 -3.3629 -3.3612 -1.0063 -1.0025 -0.4946 -0.4925 -0.1165 -0.1138 0.2278 0.2281 0.7156 0.7171 1.1306 1.1387 1.3728 1.3771 1.9113 1.9124 2.6868 2.6905 2.8097 2.8159 3.5485 3.5527 3.6506 3.6570 3.9151 3.9214 4.1801 4.1824 5.0906 5.0921 5.2890 5.2895 11.6411 11.6433 12.0552 12.0578 12.2237 12.2281 12.5060 12.5101 12.7313 12.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4475-0.0000 ( 4288 PWs) bands (ev): -13.3424 -13.3423 -12.9685 -12.9684 -10.7461 -10.7455 -10.2880 -10.2866 -8.7055 -8.6988 -8.5570 -8.5484 -3.2035 -3.2023 -2.7210 -2.7192 -1.6671 -1.6657 -1.3215 -1.3123 -0.4239 -0.4197 0.1583 0.1598 0.7897 0.7943 1.2167 1.2269 1.6518 1.6523 1.8835 1.8844 2.6686 2.6692 2.8145 2.8202 3.2280 3.2348 3.4300 3.4361 3.6811 3.6897 4.3273 4.3281 4.8010 4.8038 5.1784 5.1819 12.2814 12.2866 12.4229 12.4269 12.6657 12.6744 13.0281 13.0327 13.6375 13.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4475 0.2153 ( 4293 PWs) bands (ev): -13.2955 -13.2954 -12.9921 -12.9919 -10.6142 -10.6138 -10.1730 -10.1719 -8.9952 -8.9901 -8.7815 -8.7748 -3.1659 -3.1640 -2.5623 -2.5602 -1.6321 -1.6315 -0.9252 -0.9207 -0.2444 -0.2393 0.1487 0.1523 0.6586 0.6600 0.8969 0.8996 1.6405 1.6419 1.9375 1.9393 2.4336 2.4346 2.8934 2.8978 3.3400 3.3436 3.5804 3.5809 3.6155 3.6172 4.3327 4.3333 4.8213 4.8233 5.1431 5.1458 12.1294 12.1327 12.2063 12.2085 12.4801 12.4812 12.9555 12.9605 13.4847 13.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4475 0.4306 ( 4297 PWs) bands (ev): -13.1831 -13.1830 -13.0666 -13.0665 -10.2327 -10.2323 -9.8718 -9.8712 -9.5711 -9.5691 -9.2853 -9.2821 -2.9681 -2.9661 -2.6271 -2.6254 -1.2218 -1.2183 -0.7144 -0.7105 0.0068 0.0108 0.2950 0.2977 0.7052 0.7141 0.9681 0.9761 1.3180 1.3257 1.6350 1.6399 2.4258 2.4270 2.7202 2.7233 3.3954 3.3968 3.4309 3.4333 3.9020 3.9052 4.2129 4.2137 4.9078 4.9090 5.0399 5.0407 12.0529 12.0592 12.2551 12.2602 12.6370 12.6393 12.9162 12.9224 13.1021 13.1048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1003-0.0000 ( 4292 PWs) bands (ev): -13.4877 -13.4876 -12.9367 -12.9365 -10.7779 -10.7775 -9.7555 -9.7524 -8.8437 -8.8402 -8.6082 -8.6001 -3.4498 -3.4482 -2.9534 -2.9518 -2.4193 -2.4169 -0.8659 -0.8568 -0.1531 -0.1502 -0.0763 -0.0742 0.4889 0.4920 1.4186 1.4290 1.5284 1.5369 2.0783 2.0868 2.7927 2.7998 3.2727 3.2777 3.4426 3.4473 3.6551 3.6683 3.7536 3.7689 4.4505 4.4517 4.7164 4.7186 5.3678 5.3714 11.3253 11.3263 11.9851 11.9902 12.5427 12.5470 13.0249 13.0299 13.5063 13.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1003 0.2153 ( 4289 PWs) bands (ev): -13.4236 -13.4235 -12.9769 -12.9767 -10.6696 -10.6694 -9.6496 -9.6471 -9.1537 -9.1509 -8.7065 -8.6998 -3.5996 -3.5974 -2.8977 -2.8956 -2.2139 -2.2130 -0.6831 -0.6794 -0.1077 -0.1037 0.1711 0.1734 0.5381 0.5425 1.2225 1.2252 1.7302 1.7367 1.9251 1.9274 2.7919 2.7960 3.0805 3.0849 3.4135 3.4181 3.6445 3.6509 3.7957 3.8034 4.3630 4.3644 4.8327 4.8348 5.3499 5.3525 11.7249 11.7252 12.1113 12.1162 12.4375 12.4393 12.7562 12.7598 12.9519 12.9559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1003 0.4306 ( 4296 PWs) bands (ev): -13.2662 -13.2660 -13.0949 -13.0947 -10.3371 -10.3368 -9.7935 -9.7921 -9.3434 -9.3425 -8.9850 -8.9818 -3.6710 -3.6692 -3.3629 -3.3612 -1.0063 -1.0025 -0.4946 -0.4925 -0.1165 -0.1138 0.2278 0.2281 0.7156 0.7171 1.1306 1.1387 1.3728 1.3771 1.9113 1.9124 2.6868 2.6905 2.8097 2.8159 3.5485 3.5527 3.6506 3.6570 3.9151 3.9214 4.1801 4.1824 5.0906 5.0921 5.2890 5.2895 11.6411 11.6433 12.0552 12.0578 12.2237 12.2281 12.5060 12.5101 12.7313 12.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3240-0.0000 ( 4281 PWs) bands (ev): -13.3981 -13.3980 -12.9431 -12.9430 -10.5060 -10.5046 -10.4654 -10.4644 -8.7102 -8.7035 -8.5403 -8.5317 -3.4493 -3.4474 -2.4684 -2.4639 -1.9104 -1.9067 -1.2089 -1.1997 -0.6032 -0.5952 0.3598 0.3608 0.9291 0.9403 0.9443 0.9503 1.5085 1.5205 2.1231 2.1366 2.6771 2.6903 2.8531 2.8589 3.2070 3.2163 3.6283 3.6366 3.7878 3.7878 4.3259 4.3289 4.5675 4.5690 5.2777 5.2846 11.9817 11.9851 12.2339 12.2411 12.7935 12.8003 13.1950 13.1966 13.5140 13.5149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3240 0.2153 ( 4296 PWs) bands (ev): -13.3445 -13.3444 -12.9758 -12.9758 -10.3624 -10.3617 -10.3575 -10.3566 -8.9798 -8.9746 -8.7841 -8.7773 -3.4170 -3.4158 -2.1455 -2.1431 -2.0602 -2.0589 -0.7671 -0.7610 -0.3998 -0.3904 0.4514 0.4536 0.4973 0.5003 0.7721 0.7750 1.5110 1.5128 2.2328 2.2387 2.4456 2.4491 2.8595 2.8664 3.3642 3.3705 3.6226 3.6234 3.8482 3.8484 4.4427 4.4450 4.4782 4.4793 5.2409 5.2466 12.0259 12.0270 12.1160 12.1220 12.3234 12.3281 13.1687 13.1696 13.2573 13.2599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3240 0.4306 ( 4291 PWs) bands (ev): -13.2137 -13.2135 -13.0725 -13.0724 -10.0471 -10.0467 -9.9401 -9.9395 -9.5392 -9.5367 -9.3490 -9.3457 -3.1605 -3.1602 -2.6611 -2.6605 -1.2060 -1.2022 -0.3665 -0.3637 -0.1350 -0.1346 0.2802 0.2813 0.3125 0.3237 1.0796 1.0873 1.2270 1.2355 2.0018 2.0058 2.3324 2.3377 2.6330 2.6395 3.5105 3.5134 3.6177 3.6228 3.9953 3.9956 4.2429 4.2432 4.7386 4.7392 5.0647 5.0674 11.9753 11.9831 12.0325 12.0328 12.5629 12.5637 12.9059 12.9146 12.9851 12.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5478-0.0000 ( 4292 PWs) bands (ev): -13.2745 -13.2744 -12.9616 -12.9616 -11.0445 -11.0439 -10.0978 -10.0958 -8.7046 -8.6980 -8.5869 -8.5783 -3.3445 -3.3428 -2.1206 -2.1178 -1.4697 -1.4634 -1.3310 -1.3289 -0.8638 -0.8595 0.0401 0.0463 0.7905 0.7925 1.1471 1.1592 1.6052 1.6152 2.3141 2.3251 2.3716 2.3735 2.7474 2.7529 3.0910 3.0935 3.5425 3.5510 3.7749 3.7793 4.2338 4.2352 4.7772 4.7793 5.0293 5.0351 12.3384 12.3498 12.5319 12.5363 12.8978 12.8998 13.0625 13.0687 13.8827 13.8878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5478 0.2153 ( 4288 PWs) bands (ev): -13.2358 -13.2356 -12.9819 -12.9818 -10.8866 -10.8863 -9.9979 -9.9964 -9.0364 -9.0313 -8.7879 -8.7812 -3.0788 -3.0779 -2.2249 -2.2216 -1.4794 -1.4762 -0.9294 -0.9259 -0.4679 -0.4610 -0.3714 -0.3691 0.8646 0.8693 1.2306 1.2341 1.3333 1.3368 2.1525 2.1538 2.3344 2.3360 2.7676 2.7692 3.3215 3.3237 3.5304 3.5349 3.8239 3.8253 4.2732 4.2744 4.7061 4.7085 4.9770 4.9824 12.0521 12.0607 12.2663 12.2687 12.5742 12.5769 13.2207 13.2224 13.7177 13.7197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.5478 0.4306 ( 4289 PWs) bands (ev): -13.1426 -13.1424 -13.0452 -13.0450 -10.4321 -10.4313 -9.7975 -9.7957 -9.6436 -9.6425 -9.2388 -9.2356 -2.5915 -2.5904 -2.2389 -2.2372 -1.5726 -1.5711 -1.1657 -1.1647 -0.0089 -0.0067 0.4329 0.4416 0.7677 0.7739 1.0730 1.0753 1.2389 1.2470 1.8194 1.8277 2.2336 2.2375 2.6182 2.6214 3.4603 3.4611 3.5198 3.5217 4.0251 4.0263 4.2704 4.2720 4.6045 4.6057 4.7885 4.7923 12.1362 12.1387 12.3637 12.3724 12.6491 12.6514 13.0136 13.0162 13.2657 13.2711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3472 0.0000 ( 4281 PWs) bands (ev): -13.3119 -13.3118 -12.9513 -12.9510 -11.2037 -11.2033 -9.6184 -9.6149 -8.8660 -8.8626 -8.6259 -8.6179 -3.4268 -3.4255 -2.4919 -2.4883 -1.7781 -1.7737 -1.0405 -1.0305 -0.4344 -0.4305 -0.3321 -0.3290 0.6502 0.6512 0.9916 1.0031 1.9871 1.9954 2.3805 2.3889 2.4874 2.4888 2.7491 2.7575 3.1816 3.1895 3.6038 3.6149 3.7009 3.7122 4.4760 4.4783 4.8307 4.8339 5.1455 5.1480 11.8842 11.8907 12.1947 12.1979 12.6654 12.6734 13.1477 13.1500 13.5984 13.6015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3472 0.2153 ( 4289 PWs) bands (ev): -13.2665 -13.2664 -12.9748 -12.9745 -11.0601 -11.0600 -9.5465 -9.5437 -9.2097 -9.2067 -8.7218 -8.7151 -3.1779 -3.1755 -2.6333 -2.6301 -1.9091 -1.9059 -0.8817 -0.8774 -0.4400 -0.4363 0.0828 0.0889 0.6979 0.7008 1.2523 1.2583 1.7174 1.7195 2.1899 2.1927 2.4453 2.4474 2.8179 2.8235 3.2068 3.2120 3.6021 3.6096 3.7124 3.7221 4.3803 4.3826 4.8637 4.8657 5.0836 5.0844 11.9994 12.0056 12.3741 12.3773 12.5495 12.5534 12.7962 12.7981 13.2604 13.2624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3472 0.4306 ( 4297 PWs) bands (ev): -13.1586 -13.1584 -13.0473 -13.0470 -10.6342 -10.6337 -9.9743 -9.9729 -9.2733 -9.2722 -8.9729 -8.9697 -3.1167 -3.1136 -2.8534 -2.8503 -1.4224 -1.4191 -0.9833 -0.9808 -0.0599 -0.0562 0.7099 0.7142 0.9416 0.9449 1.1183 1.1190 1.4190 1.4208 1.5563 1.5649 2.5716 2.5736 2.8121 2.8150 3.3907 3.3923 3.4782 3.4800 3.8844 3.8890 4.1625 4.1639 4.9209 4.9227 4.9924 4.9942 11.7668 11.7686 12.1520 12.1535 12.5828 12.5887 12.8471 12.8528 13.0798 13.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1234-0.0000 ( 4286 PWs) bands (ev): -13.4467 -13.4467 -12.9335 -12.9331 -11.0542 -11.0539 -9.1422 -9.1413 -8.9963 -8.9936 -8.8490 -8.8445 -3.4391 -3.4379 -2.8682 -2.8651 -2.4634 -2.4598 -0.7875 -0.7835 -0.2348 -0.2340 0.1614 0.1638 0.2707 0.2709 0.8264 0.8273 1.8612 1.8614 2.4418 2.4433 2.7384 2.7398 3.0328 3.0338 3.4447 3.4456 3.7080 3.7080 3.8455 3.8458 4.4631 4.4636 4.8531 4.8539 5.3394 5.3396 11.4108 11.4116 11.6137 11.6203 12.6889 12.6907 12.9419 12.9419 13.5457 13.5479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1234 0.2153 ( 4288 PWs) bands (ev): -13.3855 -13.3854 -12.9700 -12.9696 -10.9320 -10.9318 -9.2788 -9.2786 -9.0963 -9.0956 -8.9026 -8.9009 -3.3674 -3.3657 -3.1311 -3.1287 -2.2745 -2.2722 -0.8084 -0.8060 -0.1456 -0.1437 0.3425 0.3428 0.5516 0.5518 1.2609 1.2623 1.6195 1.6197 2.1763 2.1775 2.8146 2.8169 2.9349 2.9355 3.4352 3.4383 3.6284 3.6301 3.8101 3.8105 4.3010 4.3012 4.9834 4.9837 5.2890 5.2892 11.8378 11.8379 11.8839 11.8906 12.7620 12.7625 12.8648 12.8675 13.0435 13.0459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1234 0.4306 ( 4304 PWs) bands (ev): -13.2368 -13.2366 -13.0779 -13.0776 -10.5598 -10.5597 -9.9561 -9.9557 -8.9962 -8.9956 -8.9222 -8.9214 -3.6006 -3.5990 -3.5320 -3.5303 -1.1581 -1.1554 -0.7500 -0.7498 -0.1309 -0.1275 0.4740 0.4748 1.1332 1.1334 1.1637 1.1641 1.3755 1.3762 1.6770 1.6771 2.8483 2.8504 2.8772 2.8808 3.5830 3.5848 3.7263 3.7275 3.7547 3.7549 4.0382 4.0388 5.1645 5.1646 5.2531 5.2535 11.6869 11.6887 11.7151 11.7165 12.4790 12.4867 12.6570 12.6619 12.8950 12.8957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2006-0.0000 ( 4288 PWs) bands (ev): -13.3424 -13.3423 -12.9685 -12.9684 -10.7461 -10.7455 -10.2880 -10.2866 -8.7055 -8.6988 -8.5570 -8.5484 -3.2035 -3.2023 -2.7210 -2.7192 -1.6671 -1.6657 -1.3215 -1.3123 -0.4239 -0.4197 0.1583 0.1598 0.7897 0.7943 1.2167 1.2269 1.6518 1.6523 1.8835 1.8844 2.6686 2.6692 2.8145 2.8202 3.2280 3.2348 3.4300 3.4361 3.6811 3.6897 4.3273 4.3281 4.8010 4.8038 5.1784 5.1819 12.2814 12.2866 12.4229 12.4269 12.6657 12.6744 13.0281 13.0327 13.6375 13.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2006 0.2153 ( 4293 PWs) bands (ev): -13.2955 -13.2954 -12.9921 -12.9919 -10.6142 -10.6138 -10.1730 -10.1719 -8.9952 -8.9901 -8.7815 -8.7748 -3.1659 -3.1640 -2.5623 -2.5602 -1.6321 -1.6315 -0.9252 -0.9207 -0.2444 -0.2393 0.1487 0.1523 0.6586 0.6600 0.8969 0.8996 1.6405 1.6419 1.9375 1.9393 2.4336 2.4346 2.8934 2.8978 3.3400 3.3436 3.5804 3.5809 3.6155 3.6172 4.3327 4.3333 4.8213 4.8233 5.1431 5.1458 12.1294 12.1327 12.2063 12.2085 12.4801 12.4812 12.9555 12.9605 13.4847 13.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2006 0.4306 ( 4297 PWs) bands (ev): -13.1831 -13.1830 -13.0666 -13.0665 -10.2327 -10.2323 -9.8718 -9.8712 -9.5711 -9.5691 -9.2853 -9.2821 -2.9681 -2.9661 -2.6271 -2.6254 -1.2218 -1.2183 -0.7144 -0.7105 0.0068 0.0108 0.2950 0.2977 0.7052 0.7141 0.9681 0.9761 1.3180 1.3257 1.6350 1.6399 2.4258 2.4270 2.7202 2.7233 3.3954 3.3968 3.4309 3.4333 3.9020 3.9052 4.2129 4.2137 4.9078 4.9090 5.0399 5.0407 12.0529 12.0592 12.2551 12.2602 12.6370 12.6393 12.9162 12.9224 13.1021 13.1048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4244-0.0000 ( 4292 PWs) bands (ev): -13.2745 -13.2744 -12.9616 -12.9616 -11.0445 -11.0439 -10.0978 -10.0958 -8.7046 -8.6980 -8.5869 -8.5783 -3.3445 -3.3428 -2.1206 -2.1178 -1.4697 -1.4634 -1.3310 -1.3289 -0.8638 -0.8595 0.0401 0.0463 0.7905 0.7925 1.1471 1.1592 1.6052 1.6152 2.3141 2.3251 2.3716 2.3735 2.7474 2.7529 3.0910 3.0935 3.5425 3.5510 3.7749 3.7793 4.2338 4.2352 4.7772 4.7793 5.0293 5.0351 12.3384 12.3498 12.5319 12.5363 12.8978 12.8998 13.0625 13.0687 13.8826 13.8878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4244 0.2153 ( 4288 PWs) bands (ev): -13.2358 -13.2356 -12.9819 -12.9818 -10.8866 -10.8863 -9.9979 -9.9964 -9.0364 -9.0313 -8.7879 -8.7812 -3.0788 -3.0779 -2.2249 -2.2216 -1.4794 -1.4762 -0.9294 -0.9259 -0.4679 -0.4610 -0.3714 -0.3691 0.8646 0.8693 1.2306 1.2341 1.3333 1.3368 2.1525 2.1538 2.3344 2.3360 2.7676 2.7692 3.3215 3.3237 3.5304 3.5349 3.8239 3.8253 4.2732 4.2744 4.7061 4.7085 4.9770 4.9824 12.0521 12.0607 12.2663 12.2687 12.5742 12.5769 13.2207 13.2224 13.7177 13.7197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4244 0.4306 ( 4289 PWs) bands (ev): -13.1426 -13.1424 -13.0452 -13.0450 -10.4321 -10.4313 -9.7975 -9.7957 -9.6436 -9.6425 -9.2388 -9.2356 -2.5915 -2.5904 -2.2389 -2.2372 -1.5726 -1.5711 -1.1657 -1.1647 -0.0089 -0.0067 0.4329 0.4416 0.7677 0.7739 1.0730 1.0753 1.2389 1.2470 1.8194 1.8277 2.2336 2.2375 2.6182 2.6214 3.4603 3.4611 3.5198 3.5217 4.0251 4.0263 4.2704 4.2720 4.6045 4.6057 4.7885 4.7923 12.1362 12.1387 12.3637 12.3724 12.6491 12.6514 13.0136 13.0162 13.2657 13.2711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.6481-0.0000 ( 4262 PWs) bands (ev): -13.1829 -13.1828 -12.9471 -12.9471 -11.4752 -11.4750 -9.5425 -9.5388 -8.8843 -8.8808 -8.6428 -8.6345 -3.4853 -3.4843 -1.8054 -1.8012 -1.1040 -1.1025 -1.0825 -1.0727 -0.9494 -0.9459 -0.8157 -0.8126 0.5453 0.5574 1.0140 1.0172 2.0842 2.0859 2.3616 2.3733 2.5487 2.5590 2.7901 2.8045 2.8553 2.8659 3.5333 3.5455 3.6113 3.6205 4.6451 4.6481 4.6737 4.6785 5.0228 5.0265 12.2680 12.2737 12.3343 12.3347 12.8446 12.8464 13.3359 13.3440 13.5506 13.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.6481 0.2153 ( 4297 PWs) bands (ev): -13.1547 -13.1546 -12.9636 -12.9636 -11.3040 -11.3040 -9.4664 -9.4634 -9.2743 -9.2716 -8.7352 -8.7284 -2.9979 -2.9978 -2.2866 -2.2827 -1.4826 -1.4822 -1.1671 -1.1668 -0.6375 -0.6345 -0.2448 -0.2359 0.8438 0.8499 1.1104 1.1141 2.0530 2.0538 2.0990 2.1009 2.5393 2.5430 2.5612 2.5627 3.0627 3.0689 3.4845 3.4888 3.7501 3.7537 4.5905 4.5927 4.6234 4.6274 4.9013 4.9040 12.1908 12.1984 12.2721 12.2731 12.7976 12.7986 12.8727 12.8797 13.8424 13.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.6481 0.4306 ( 4299 PWs) bands (ev): -13.0863 -13.0862 -13.0130 -13.0130 -10.8102 -10.8097 -10.0676 -10.0662 -9.2548 -9.2542 -8.9741 -8.9710 -2.4898 -2.4885 -2.1687 -2.1683 -2.0965 -2.0955 -1.4670 -1.4669 0.0487 0.0490 0.6401 0.6461 0.9568 0.9574 1.0844 1.0890 1.5228 1.5276 1.9775 1.9871 2.2765 2.2785 2.5874 2.5884 3.3711 3.3738 3.4422 3.4440 4.0021 4.0059 4.3790 4.3821 4.5557 4.5570 4.6786 4.6788 11.8595 11.8609 12.3398 12.3421 12.5177 12.5246 13.0051 13.0130 13.1595 13.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2469-0.0000 ( 4250 PWs) bands (ev): -13.2095 -13.2095 -12.9396 -12.9393 -11.5179 -11.5178 -9.1132 -9.1128 -8.9731 -8.9704 -8.8633 -8.8595 -3.5411 -3.5404 -1.8906 -1.8862 -1.8438 -1.8379 -0.9439 -0.9362 -0.5778 -0.5718 -0.3373 -0.3355 0.2340 0.2357 0.8691 0.8692 2.1834 2.1835 2.3860 2.3891 2.6319 2.6361 2.7551 2.7577 3.0038 3.0073 3.5142 3.5149 3.6448 3.6454 4.5256 4.5259 4.9539 4.9548 5.1661 5.1663 11.8913 11.8970 12.4856 12.4870 12.5060 12.5071 13.1163 13.1163 13.4521 13.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2469 0.2153 ( 4299 PWs) bands (ev): -13.1762 -13.1761 -12.9582 -12.9580 -11.3544 -11.3544 -9.3502 -9.3502 -9.0782 -9.0778 -8.8869 -8.8860 -3.0756 -3.0748 -2.2611 -2.2581 -2.2379 -2.2353 -1.0030 -0.9997 -0.4425 -0.4401 0.2379 0.2381 0.6468 0.6474 0.9858 0.9872 2.1951 2.1968 2.2809 2.2810 2.4446 2.4459 2.6094 2.6128 3.0061 3.0078 3.5008 3.5016 3.7044 3.7046 4.4475 4.4478 4.9427 4.9432 5.0242 5.0244 12.0659 12.0727 12.5645 12.5686 12.5749 12.5751 13.0666 13.0687 13.2967 13.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2469 0.4306 ( 4310 PWs) bands (ev): -13.0970 -13.0968 -13.0139 -13.0137 -10.8760 -10.8758 -10.1437 -10.1433 -8.9974 -8.9971 -8.9238 -8.9235 -2.9127 -2.9116 -2.7874 -2.7860 -1.7556 -1.7546 -1.1908 -1.1902 0.0468 0.0490 0.8817 0.8825 0.8896 0.8921 1.1183 1.1206 1.5637 1.5641 1.8061 1.8069 2.6123 2.6136 2.6628 2.6657 3.2599 3.2607 3.4407 3.4413 3.8697 3.8703 4.1880 4.1888 4.8863 4.8869 4.8988 4.8992 11.8393 11.8402 11.8721 11.8738 12.7337 12.7399 12.8084 12.8124 13.2892 13.2903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0231-0.0000 ( 4281 PWs) bands (ev): -13.3119 -13.3118 -12.9513 -12.9510 -11.2037 -11.2033 -9.6184 -9.6149 -8.8660 -8.8626 -8.6259 -8.6179 -3.4268 -3.4255 -2.4919 -2.4883 -1.7781 -1.7737 -1.0405 -1.0305 -0.4344 -0.4305 -0.3321 -0.3290 0.6502 0.6512 0.9916 1.0031 1.9871 1.9954 2.3805 2.3889 2.4874 2.4888 2.7491 2.7575 3.1816 3.1895 3.6038 3.6149 3.7009 3.7122 4.4760 4.4783 4.8307 4.8339 5.1455 5.1480 11.8842 11.8907 12.1947 12.1979 12.6654 12.6734 13.1477 13.1500 13.5984 13.6015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0231 0.2153 ( 4289 PWs) bands (ev): -13.2665 -13.2664 -12.9748 -12.9745 -11.0601 -11.0600 -9.5465 -9.5437 -9.2097 -9.2067 -8.7218 -8.7151 -3.1779 -3.1755 -2.6333 -2.6301 -1.9091 -1.9059 -0.8817 -0.8774 -0.4400 -0.4363 0.0828 0.0889 0.6979 0.7008 1.2523 1.2583 1.7174 1.7195 2.1899 2.1927 2.4453 2.4474 2.8179 2.8235 3.2068 3.2120 3.6021 3.6096 3.7124 3.7221 4.3803 4.3826 4.8637 4.8657 5.0836 5.0844 11.9994 12.0056 12.3741 12.3773 12.5495 12.5534 12.7962 12.7981 13.2604 13.2624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0231 0.4306 ( 4297 PWs) bands (ev): -13.1586 -13.1584 -13.0473 -13.0470 -10.6342 -10.6337 -9.9743 -9.9729 -9.2733 -9.2722 -8.9729 -8.9697 -3.1167 -3.1136 -2.8534 -2.8503 -1.4224 -1.4191 -0.9833 -0.9808 -0.0599 -0.0562 0.7099 0.7142 0.9416 0.9449 1.1183 1.1190 1.4190 1.4208 1.5563 1.5649 2.5716 2.5736 2.8121 2.8150 3.3907 3.3923 3.4782 3.4800 3.8844 3.8890 4.1625 4.1639 4.9209 4.9227 4.9924 4.9942 11.7668 11.7686 12.1520 12.1535 12.5828 12.5887 12.8471 12.8528 13.0801 13.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 7.0394 ev ! total energy = -193.22825719 Ry Harris-Foulkes estimate = -193.22825720 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.37111450 Ry hartree contribution = 57.89409839 Ry xc contribution = -64.15944936 Ry ewald contribution = -126.59179172 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Si2N2O.save init_run : 9.27s CPU 21.35s WALL ( 1 calls) electrons : 229.90s CPU 234.30s WALL ( 1 calls) Called by init_run: wfcinit : 4.68s CPU 5.55s WALL ( 1 calls) potinit : 0.23s CPU 1.72s WALL ( 1 calls) Called by electrons: c_bands : 194.09s CPU 195.61s WALL ( 17 calls) sum_band : 29.24s CPU 30.05s WALL ( 17 calls) v_of_rho : 0.30s CPU 1.20s WALL ( 18 calls) v_h : 0.03s CPU 0.03s WALL ( 18 calls) v_xc : 0.26s CPU 0.81s WALL ( 18 calls) newd : 5.67s CPU 5.73s WALL ( 18 calls) mix_rho : 0.51s CPU 1.54s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.65s WALL ( 1365 calls) cegterg : 185.73s CPU 187.04s WALL ( 663 calls) Called by sum_band: sum_band:bec : 4.19s CPU 4.36s WALL ( 663 calls) addusdens : 1.89s CPU 2.00s WALL ( 17 calls) Called by *egterg: h_psi : 94.92s CPU 97.02s WALL ( 2585 calls) s_psi : 15.60s CPU 15.66s WALL ( 2585 calls) g_psi : 0.17s CPU 0.18s WALL ( 1883 calls) cdiaghg : 48.38s CPU 48.04s WALL ( 2546 calls) cegterg:over : 13.23s CPU 12.76s WALL ( 1883 calls) cegterg:upda : 2.35s CPU 2.98s WALL ( 1883 calls) cegterg:last : 1.16s CPU 1.40s WALL ( 667 calls) Called by h_psi: h_psi:vloc : 64.25s CPU 65.46s WALL ( 2585 calls) h_psi:vnl : 30.54s CPU 31.32s WALL ( 2585 calls) add_vuspsi : 11.67s CPU 12.45s WALL ( 2585 calls) General routines calbec : 26.19s CPU 26.09s WALL ( 3248 calls) fft : 0.84s CPU 2.02s WALL ( 542 calls) ffts : 0.07s CPU 0.06s WALL ( 140 calls) fftw : 72.20s CPU 73.36s WALL ( 482100 calls) interpolate : 0.19s CPU 0.20s WALL ( 140 calls) Parallel routines fft_scatter : 45.92s CPU 45.66s WALL ( 482782 calls) PWSCF : 4m 8.00s CPU 4m46.42s WALL This run was terminated on: 12:18:53 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=