Program PWSCF v.5.1.1 starts on 29Nov2015 at 16:34:18 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 27 7 1632 711 111 Max 47 28 8 1637 732 116 Sum 2245 1307 379 78497 34773 5463 bravais-lattice index = 14 lattice parameter (alat) = 9.8595 a.u. unit-cell volume = 796.5992 (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)= 9.859451 celldm(2)= 1.000000 celldm(3)= 0.928892 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.446507 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.446507 0.894780 0.000000 ) a(3) = ( 0.000000 0.000000 0.928892 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.499013 -0.000000 ) b(2) = ( 0.000000 1.117593 -0.000000 ) b(3) = ( 0.000000 0.000000 1.076551 ) 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 ) ( 0.4644461 ) 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 0.2153102), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4306204), wk = 0.0160000 k( 4) = ( 0.0000000 0.2235186 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2235186 0.2153102), wk = 0.0320000 k( 6) = ( 0.0000000 0.2235186 0.4306204), wk = 0.0320000 k( 7) = ( 0.0000000 0.4470373 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4470373 0.2153102), wk = 0.0320000 k( 9) = ( 0.0000000 0.4470373 0.4306204), wk = 0.0320000 k( 10) = ( 0.2000000 0.0998027 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0998027 0.2153102), wk = 0.0320000 k( 12) = ( 0.2000000 0.0998027 0.4306204), wk = 0.0320000 k( 13) = ( 0.2000000 0.3233213 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3233213 0.2153102), wk = 0.0320000 k( 15) = ( 0.2000000 0.3233213 0.4306204), wk = 0.0320000 k( 16) = ( 0.2000000 0.5468399 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5468399 0.2153102), wk = 0.0320000 k( 18) = ( 0.2000000 0.5468399 0.4306204), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472346 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3472346 0.2153102), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472346 0.4306204), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1237159 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1237159 0.2153102), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1237159 0.4306204), wk = 0.0320000 k( 25) = ( 0.4000000 0.1996054 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1996054 0.2153102), wk = 0.0320000 k( 27) = ( 0.4000000 0.1996054 0.4306204), wk = 0.0320000 k( 28) = ( 0.4000000 0.4231240 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4231240 0.2153102), wk = 0.0320000 k( 30) = ( 0.4000000 0.4231240 0.4306204), wk = 0.0320000 k( 31) = ( 0.4000000 0.6466426 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6466426 0.2153102), wk = 0.0320000 k( 33) = ( 0.4000000 0.6466426 0.4306204), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2474319 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2474319 0.2153102), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2474319 0.4306204), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0239133 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0239133 0.2153102), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0239133 0.4306204), 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: 78497 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34773 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 186, 58) NL pseudopotentials 0.31 Mb ( 93, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1637) G-vector shells 0.01 Mb ( 842) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 186, 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 44.4 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 66.2 secs total energy = -192.97157538 Ry Harris-Foulkes estimate = -194.09557311 Ry estimated scf accuracy < 2.86030900 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-03, avg # of iterations = 2.0 total cpu time spent up to now is 77.7 secs total energy = -193.10988958 Ry Harris-Foulkes estimate = -193.24353684 Ry estimated scf accuracy < 0.34270515 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-04, avg # of iterations = 4.6 total cpu time spent up to now is 95.4 secs total energy = -193.23612088 Ry Harris-Foulkes estimate = -193.25371239 Ry estimated scf accuracy < 0.08470948 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.5 total cpu time spent up to now is 106.4 secs total energy = -193.22190041 Ry Harris-Foulkes estimate = -193.23864973 Ry estimated scf accuracy < 0.04178825 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 4.3 total cpu time spent up to now is 126.8 secs total energy = -193.22755055 Ry Harris-Foulkes estimate = -193.26587942 Ry estimated scf accuracy < 0.09415607 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 3.7 total cpu time spent up to now is 140.3 secs total energy = -193.23924850 Ry Harris-Foulkes estimate = -193.23966886 Ry estimated scf accuracy < 0.00336367 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 3.5 total cpu time spent up to now is 153.2 secs total energy = -193.23912859 Ry Harris-Foulkes estimate = -193.23966812 Ry estimated scf accuracy < 0.00176060 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 3.4 total cpu time spent up to now is 165.2 secs total energy = -193.23919427 Ry Harris-Foulkes estimate = -193.23931823 Ry estimated scf accuracy < 0.00023914 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.98E-07, avg # of iterations = 4.0 total cpu time spent up to now is 181.2 secs total energy = -193.23929473 Ry Harris-Foulkes estimate = -193.23930392 Ry estimated scf accuracy < 0.00003191 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-08, avg # of iterations = 1.0 total cpu time spent up to now is 190.2 secs total energy = -193.23929263 Ry Harris-Foulkes estimate = -193.23929607 Ry estimated scf accuracy < 0.00001314 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 3.0 total cpu time spent up to now is 203.2 secs total energy = -193.23929578 Ry Harris-Foulkes estimate = -193.23929592 Ry estimated scf accuracy < 0.00000024 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-10, avg # of iterations = 3.5 total cpu time spent up to now is 219.2 secs total energy = -193.23929590 Ry Harris-Foulkes estimate = -193.23929591 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 229.5 secs total energy = -193.23929588 Ry Harris-Foulkes estimate = -193.23929591 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 3.3 total cpu time spent up to now is 242.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4323 PWs) bands (ev): -13.9364 -13.9364 -13.4388 -13.4388 -10.7906 -10.7906 -9.0524 -9.0524 -8.8535 -8.8535 -8.7989 -8.7989 -3.6470 -3.6470 -3.3371 -3.3371 -2.8265 -2.8265 -0.6649 -0.6649 -0.1348 -0.1348 -0.0374 -0.0374 0.2491 0.2491 1.1025 1.1025 1.4068 1.4068 2.1103 2.1103 2.4481 2.4481 3.2434 3.2434 3.4564 3.4564 3.7678 3.7678 3.7887 3.7887 4.4251 4.4251 4.6714 4.6714 5.5152 5.5152 10.6581 10.6581 12.0877 12.0877 12.0903 12.0903 12.8907 12.8907 13.5591 13.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4338 PWs) bands (ev): -13.8807 -13.8807 -13.4777 -13.4777 -10.6761 -10.6761 -9.1200 -9.1200 -8.9977 -8.9977 -8.8325 -8.8325 -3.8097 -3.8097 -3.6310 -3.6310 -2.2216 -2.2216 -0.7639 -0.7639 -0.2328 -0.2328 -0.0523 -0.0523 0.8440 0.8440 1.1663 1.1663 1.5482 1.5482 1.9465 1.9465 2.4972 2.4972 3.2202 3.2202 3.3354 3.3354 3.5358 3.5358 3.7136 3.7136 4.3406 4.3406 4.8215 4.8215 5.4704 5.4704 11.1357 11.1357 12.0557 12.0557 12.5624 12.5625 12.8493 12.8493 12.8612 12.8612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4340 PWs) bands (ev): -13.7424 -13.7424 -13.5882 -13.5882 -10.3272 -10.3272 -9.7609 -9.7609 -8.8839 -8.8839 -8.8180 -8.8180 -4.0663 -4.0663 -4.0285 -4.0285 -0.8143 -0.8143 -0.7208 -0.7208 -0.4895 -0.4895 0.1067 0.1067 0.7747 0.7747 1.1190 1.1190 1.6919 1.6919 1.9980 1.9980 2.4750 2.4750 2.5533 2.5533 3.4505 3.4505 3.5964 3.5964 3.8518 3.8518 4.1704 4.1704 5.1462 5.1462 5.3876 5.3876 11.5756 11.5756 11.7004 11.7004 11.9481 11.9481 11.9841 11.9841 12.6788 12.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2235-0.0000 ( 4322 PWs) bands (ev): -13.8806 -13.8806 -13.4458 -13.4456 -10.7713 -10.7710 -9.6494 -9.6468 -8.7478 -8.7444 -8.4918 -8.4842 -3.6941 -3.6927 -3.0426 -3.0405 -2.4900 -2.4892 -0.7733 -0.7653 -0.2378 -0.2335 -0.0959 -0.0946 0.1971 0.2003 1.3431 1.3505 1.4958 1.5061 1.9913 1.9999 2.4489 2.4557 2.9943 3.0004 3.2537 3.2580 3.5206 3.5320 3.7034 3.7165 4.4500 4.4516 4.6349 4.6372 5.3850 5.3884 11.1699 11.1707 11.9649 11.9693 12.4625 12.4662 12.9948 12.9994 13.3801 13.3844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2235 0.2153 ( 4338 PWs) bands (ev): -13.8310 -13.8309 -13.4789 -13.4787 -10.6510 -10.6509 -9.5424 -9.5403 -9.0612 -9.0585 -8.5907 -8.5844 -3.8039 -3.8019 -3.1341 -3.1317 -2.0875 -2.0864 -0.7429 -0.7395 -0.2507 -0.2472 0.0258 0.0281 0.4760 0.4822 1.0810 1.0847 1.7376 1.7413 1.9249 1.9261 2.4961 2.5014 2.9371 2.9397 3.1012 3.1061 3.5294 3.5341 3.6447 3.6513 4.3511 4.3525 4.7606 4.7627 5.3401 5.3425 11.5550 11.5555 12.0201 12.0248 12.3344 12.3361 12.7777 12.7805 12.9418 12.9444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2235 0.4306 ( 4343 PWs) bands (ev): -13.7088 -13.7087 -13.5741 -13.5740 -10.2893 -10.2889 -9.7160 -9.7147 -9.2340 -9.2331 -8.8717 -8.8685 -3.8359 -3.8340 -3.5464 -3.5446 -0.9242 -0.9197 -0.6759 -0.6741 -0.3345 -0.3311 0.1222 0.1242 0.6552 0.6574 1.1129 1.1193 1.4116 1.4160 1.9046 1.9064 2.4777 2.4828 2.6144 2.6221 3.2445 3.2503 3.4190 3.4266 3.8386 3.8420 4.1535 4.1551 5.0220 5.0234 5.2383 5.2387 11.5734 11.5761 11.9234 11.9274 12.1426 12.1471 12.3244 12.3282 12.6948 12.6957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4470-0.0000 ( 4327 PWs) bands (ev): -13.7726 -13.7726 -13.4709 -13.4708 -10.6760 -10.6755 -10.2190 -10.2178 -8.6017 -8.5953 -8.4444 -8.4363 -3.4100 -3.4087 -2.8612 -2.8593 -1.7800 -1.7773 -1.2253 -1.2162 -0.4951 -0.4909 0.0167 0.0176 0.6209 0.6259 1.1397 1.1491 1.6129 1.6153 1.7593 1.7615 2.4344 2.4388 2.5890 2.5895 3.0595 3.0686 3.2870 3.2936 3.6364 3.6456 4.2548 4.2558 4.7295 4.7322 5.1419 5.1454 12.1514 12.1561 12.3286 12.3348 12.5819 12.5929 12.8926 12.8978 13.6075 13.6095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4470 0.2153 ( 4337 PWs) bands (ev): -13.7363 -13.7362 -13.4918 -13.4917 -10.5397 -10.5394 -10.0967 -10.0958 -8.8935 -8.8886 -8.6712 -8.6647 -3.3661 -3.3642 -2.7773 -2.7753 -1.6379 -1.6371 -0.9240 -0.9198 -0.2638 -0.2589 0.0961 0.1006 0.4314 0.4327 0.8246 0.8274 1.5462 1.5473 1.8375 1.8387 2.2441 2.2461 2.6749 2.6770 3.1316 3.1346 3.4170 3.4208 3.5890 3.5925 4.2906 4.2920 4.7210 4.7230 5.0936 5.0962 12.0396 12.0435 12.1032 12.1062 12.3760 12.3776 12.9085 12.9128 13.4699 13.4706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4470 0.4306 ( 4337 PWs) bands (ev): -13.6484 -13.6483 -13.5547 -13.5546 -10.1473 -10.1467 -9.7782 -9.7778 -9.4783 -9.4763 -9.1825 -9.1793 -3.1744 -3.1723 -2.8829 -2.8810 -1.1583 -1.1546 -0.7239 -0.7201 -0.1181 -0.1139 0.2266 0.2295 0.5629 0.5725 0.8544 0.8610 1.2690 1.2746 1.5686 1.5737 2.3150 2.3173 2.6097 2.6137 3.1327 3.1332 3.2142 3.2197 3.8286 3.8310 4.1825 4.1832 4.7808 4.7818 4.9474 4.9483 11.9846 11.9921 12.1713 12.1775 12.5451 12.5504 12.8162 12.8229 13.0648 13.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0998-0.0000 ( 4322 PWs) bands (ev): -13.8806 -13.8806 -13.4458 -13.4456 -10.7713 -10.7710 -9.6494 -9.6468 -8.7478 -8.7444 -8.4918 -8.4842 -3.6941 -3.6927 -3.0426 -3.0405 -2.4900 -2.4892 -0.7733 -0.7653 -0.2378 -0.2335 -0.0959 -0.0946 0.1971 0.2003 1.3431 1.3505 1.4958 1.5061 1.9913 1.9999 2.4489 2.4557 2.9943 3.0004 3.2537 3.2580 3.5206 3.5320 3.7034 3.7165 4.4500 4.4516 4.6349 4.6372 5.3850 5.3884 11.1699 11.1707 11.9650 11.9693 12.4625 12.4662 12.9948 12.9994 13.3801 13.3844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0998 0.2153 ( 4338 PWs) bands (ev): -13.8310 -13.8309 -13.4789 -13.4787 -10.6510 -10.6509 -9.5424 -9.5403 -9.0612 -9.0585 -8.5907 -8.5844 -3.8039 -3.8019 -3.1341 -3.1317 -2.0875 -2.0864 -0.7429 -0.7395 -0.2507 -0.2472 0.0258 0.0281 0.4760 0.4822 1.0810 1.0847 1.7376 1.7413 1.9249 1.9261 2.4961 2.5014 2.9371 2.9397 3.1012 3.1061 3.5294 3.5341 3.6447 3.6513 4.3511 4.3525 4.7606 4.7627 5.3401 5.3425 11.5550 11.5555 12.0201 12.0248 12.3344 12.3361 12.7777 12.7805 12.9418 12.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0998 0.4306 ( 4343 PWs) bands (ev): -13.7088 -13.7087 -13.5741 -13.5740 -10.2893 -10.2889 -9.7160 -9.7147 -9.2340 -9.2331 -8.8717 -8.8685 -3.8359 -3.8340 -3.5464 -3.5446 -0.9242 -0.9197 -0.6759 -0.6741 -0.3345 -0.3311 0.1222 0.1242 0.6552 0.6574 1.1129 1.1193 1.4116 1.4160 1.9046 1.9064 2.4777 2.4828 2.6144 2.6221 3.2445 3.2503 3.4190 3.4266 3.8386 3.8420 4.1535 4.1551 5.0220 5.0234 5.2383 5.2387 11.5734 11.5761 11.9234 11.9274 12.1426 12.1471 12.3244 12.3282 12.6948 12.6957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3233-0.0000 ( 4321 PWs) bands (ev): -13.8146 -13.8145 -13.4533 -13.4533 -10.4399 -10.4392 -10.3978 -10.3967 -8.6062 -8.5998 -8.4287 -8.4205 -3.6914 -3.6898 -2.3295 -2.3250 -2.2879 -2.2850 -1.0853 -1.0763 -0.6737 -0.6655 0.2083 0.2103 0.8095 0.8157 0.8166 0.8274 1.4313 1.4432 2.2034 2.2161 2.3366 2.3510 2.6574 2.6654 2.9167 2.9272 3.5385 3.5488 3.7219 3.7223 4.1631 4.1647 4.5890 4.5908 5.2372 5.2432 11.8018 11.8045 12.1431 12.1522 12.7378 12.7464 13.1875 13.1893 13.4584 13.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3233 0.2153 ( 4324 PWs) bands (ev): -13.7729 -13.7728 -13.4805 -13.4805 -10.3258 -10.3253 -10.2500 -10.2493 -8.8789 -8.8739 -8.6746 -8.6682 -3.6317 -3.6306 -2.4776 -2.4755 -1.9310 -1.9298 -0.7361 -0.7309 -0.4773 -0.4677 0.3733 0.3770 0.4513 0.4555 0.5883 0.5920 1.4060 1.4092 2.2185 2.2253 2.2930 2.2986 2.5978 2.6016 2.9996 3.0061 3.5383 3.5385 3.8027 3.8032 4.2823 4.2840 4.5047 4.5059 5.1849 5.1898 11.8754 11.8759 12.0177 12.0251 12.2686 12.2743 13.1614 13.1629 13.2577 13.2579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3233 0.4306 ( 4338 PWs) bands (ev): -13.6708 -13.6707 -13.5590 -13.5590 -9.9849 -9.9843 -9.8334 -9.8327 -9.4518 -9.4493 -9.2422 -9.2389 -3.3644 -3.3641 -2.9116 -2.9108 -1.1177 -1.1141 -0.3593 -0.3579 -0.2766 -0.2762 0.0923 0.0931 0.2510 0.2623 0.9827 0.9899 1.2397 1.2485 2.0494 2.0531 2.1477 2.1557 2.4308 2.4399 3.1595 3.1651 3.3687 3.3765 3.9769 3.9774 4.2595 4.2598 4.6032 4.6038 4.9665 4.9687 11.9067 11.9157 11.9538 11.9548 12.4810 12.4824 12.8550 12.8664 12.9144 12.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5468-0.0000 ( 4323 PWs) bands (ev): -13.7236 -13.7236 -13.4674 -13.4674 -10.9436 -10.9432 -10.0365 -10.0349 -8.6014 -8.5951 -8.4732 -8.4651 -3.5136 -3.5122 -2.2734 -2.2727 -1.5630 -1.5590 -1.3304 -1.3266 -0.9954 -0.9908 -0.0022 0.0041 0.5988 0.6016 1.0923 1.1046 1.5821 1.5918 2.1332 2.1437 2.2117 2.2212 2.6029 2.6136 2.9315 2.9363 3.2946 3.3062 3.6015 3.6057 4.1996 4.2007 4.8089 4.8099 4.9872 4.9910 12.2120 12.2253 12.4971 12.5026 12.7137 12.7174 12.9769 12.9831 13.7915 13.7948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5468 0.2153 ( 4329 PWs) bands (ev): -13.6931 -13.6930 -13.4855 -13.4854 -10.7850 -10.7848 -9.9287 -9.9276 -8.9341 -8.9293 -8.6763 -8.6699 -3.2751 -3.2741 -2.3649 -2.3623 -1.6658 -1.6626 -0.9255 -0.9218 -0.5003 -0.4916 -0.3848 -0.3823 0.6891 0.6950 1.1547 1.1591 1.2676 1.2700 1.9570 1.9578 2.2603 2.2635 2.6098 2.6121 3.0964 3.1015 3.3195 3.3265 3.6794 3.6809 4.2285 4.2298 4.7264 4.7279 4.9196 4.9234 11.9639 11.9744 12.1989 12.2012 12.5092 12.5123 13.1154 13.1171 13.6225 13.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5468 0.4306 ( 4339 PWs) bands (ev): -13.6189 -13.6188 -13.5394 -13.5393 -10.3297 -10.3289 -9.6993 -9.6978 -9.5531 -9.5520 -9.1360 -9.1329 -2.8396 -2.8386 -2.4965 -2.4955 -1.6020 -1.6008 -1.1448 -1.1443 -0.0639 -0.0612 0.3891 0.3981 0.6769 0.6815 0.9207 0.9221 1.1690 1.1772 1.7888 1.7965 2.1262 2.1326 2.4904 2.4953 3.1424 3.1445 3.2972 3.3008 3.9508 3.9517 4.2531 4.2549 4.5346 4.5358 4.6978 4.7007 12.0729 12.0763 12.2867 12.2973 12.6220 12.6241 12.9133 12.9162 13.1891 13.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4327 PWs) bands (ev): -13.7480 -13.7480 -13.4576 -13.4574 -11.1421 -11.1419 -9.5255 -9.5225 -8.7688 -8.7655 -8.5082 -8.5006 -3.5271 -3.5251 -2.7188 -2.7154 -1.8825 -1.8788 -1.0001 -0.9913 -0.5358 -0.5309 -0.4702 -0.4684 0.5093 0.5111 0.9785 0.9902 1.8162 1.8206 2.3124 2.3168 2.3815 2.3834 2.5534 2.5613 2.9675 2.9741 3.3544 3.3706 3.5036 3.5191 4.5207 4.5233 4.7815 4.7848 5.2074 5.2103 11.8348 11.8404 12.0994 12.1020 12.5422 12.5502 13.0544 13.0596 13.4386 13.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4331 PWs) bands (ev): -13.7133 -13.7132 -13.4784 -13.4781 -10.9922 -10.9922 -9.4492 -9.4468 -9.1138 -9.1109 -8.6040 -8.5977 -3.3376 -3.3349 -2.8204 -2.8174 -1.8960 -1.8929 -1.0195 -1.0153 -0.6142 -0.6100 0.0665 0.0740 0.5588 0.5624 1.1969 1.2034 1.5836 1.5853 2.2047 2.2077 2.3253 2.3280 2.6804 2.6857 2.9895 2.9954 3.3629 3.3692 3.4566 3.4648 4.3921 4.3945 4.8221 4.8244 5.1202 5.1218 11.9340 11.9407 12.3046 12.3081 12.4182 12.4224 12.7395 12.7411 13.1568 13.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4339 PWs) bands (ev): -13.6293 -13.6291 -13.5396 -13.5394 -10.5528 -10.5523 -9.8819 -9.8805 -9.1675 -9.1665 -8.8585 -8.8553 -3.2575 -3.2542 -3.0276 -3.0244 -1.4953 -1.4926 -1.2037 -1.2019 -0.1334 -0.1296 0.6533 0.6559 0.8579 0.8621 1.0851 1.0856 1.2852 1.2871 1.5416 1.5488 2.4862 2.4892 2.7185 2.7215 3.1646 3.1662 3.1868 3.1900 3.7307 3.7337 4.1114 4.1128 4.8906 4.8925 4.9878 4.9890 11.6980 11.7002 12.0943 12.0951 12.4649 12.4702 12.6624 12.6708 12.9986 13.0006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1237-0.0000 ( 4334 PWs) bands (ev): -13.8471 -13.8470 -13.4430 -13.4427 -11.0360 -11.0359 -9.0301 -9.0294 -8.8940 -8.8915 -8.7472 -8.7429 -3.5276 -3.5255 -3.1850 -3.1821 -2.4296 -2.4264 -0.8189 -0.8149 -0.3466 -0.3431 0.0538 0.0543 0.1712 0.1714 0.8686 0.8696 1.6621 1.6621 2.3706 2.3715 2.4253 2.4273 2.8943 2.8965 3.1360 3.1363 3.5970 3.5975 3.6625 3.6630 4.4738 4.4746 4.8489 4.8492 5.4109 5.4110 11.2724 11.2729 11.5685 11.5741 12.6141 12.6175 12.9105 12.9108 13.3318 13.3337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1237 0.2153 ( 4326 PWs) bands (ev): -13.8003 -13.8002 -13.4734 -13.4731 -10.9028 -10.9028 -9.1868 -9.1867 -8.9827 -8.9820 -8.7907 -8.7892 -3.5208 -3.5186 -3.3771 -3.3746 -2.1496 -2.1470 -0.9343 -0.9317 -0.4377 -0.4346 0.2345 0.2347 0.5779 0.5789 1.2778 1.2789 1.4389 1.4393 2.2125 2.2132 2.5433 2.5462 2.8662 2.8663 3.1600 3.1616 3.4441 3.4454 3.5486 3.5491 4.3016 4.3019 4.9728 4.9728 5.3260 5.3261 11.6938 11.6941 11.7952 11.8008 12.7184 12.7190 12.7423 12.7453 13.0300 13.0306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1237 0.4306 ( 4345 PWs) bands (ev): -13.6859 -13.6857 -13.5610 -13.5608 -10.5049 -10.5047 -9.8769 -9.8765 -8.8799 -8.8793 -8.8063 -8.8056 -3.7372 -3.7354 -3.6936 -3.6917 -1.1892 -1.1864 -0.9822 -0.9817 -0.2829 -0.2794 0.3877 0.3882 1.0062 1.0064 1.2453 1.2464 1.3319 1.3328 1.6240 1.6252 2.7112 2.7149 2.7331 2.7349 3.2940 3.2951 3.4327 3.4337 3.6633 3.6637 4.0212 4.0218 5.1467 5.1468 5.2491 5.2494 11.6126 11.6143 11.6572 11.6587 12.2914 12.2991 12.4090 12.4157 12.8253 12.8271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1996-0.0000 ( 4327 PWs) bands (ev): -13.7726 -13.7726 -13.4709 -13.4708 -10.6760 -10.6755 -10.2190 -10.2178 -8.6017 -8.5953 -8.4444 -8.4363 -3.4100 -3.4087 -2.8612 -2.8593 -1.7800 -1.7773 -1.2253 -1.2162 -0.4951 -0.4909 0.0167 0.0176 0.6209 0.6259 1.1397 1.1491 1.6129 1.6153 1.7593 1.7615 2.4344 2.4388 2.5890 2.5895 3.0595 3.0686 3.2870 3.2936 3.6364 3.6456 4.2548 4.2558 4.7295 4.7322 5.1420 5.1454 12.1514 12.1561 12.3286 12.3348 12.5819 12.5929 12.8926 12.8978 13.6075 13.6095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1996 0.2153 ( 4337 PWs) bands (ev): -13.7363 -13.7362 -13.4918 -13.4917 -10.5397 -10.5394 -10.0967 -10.0958 -8.8935 -8.8886 -8.6712 -8.6647 -3.3661 -3.3642 -2.7773 -2.7753 -1.6379 -1.6371 -0.9240 -0.9198 -0.2638 -0.2589 0.0961 0.1006 0.4314 0.4327 0.8246 0.8274 1.5462 1.5473 1.8375 1.8387 2.2441 2.2461 2.6749 2.6770 3.1316 3.1346 3.4170 3.4208 3.5890 3.5925 4.2906 4.2920 4.7210 4.7230 5.0936 5.0962 12.0396 12.0435 12.1032 12.1062 12.3760 12.3776 12.9085 12.9128 13.4699 13.4706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1996 0.4306 ( 4337 PWs) bands (ev): -13.6484 -13.6483 -13.5547 -13.5546 -10.1473 -10.1467 -9.7782 -9.7778 -9.4783 -9.4763 -9.1825 -9.1793 -3.1744 -3.1723 -2.8829 -2.8810 -1.1583 -1.1546 -0.7239 -0.7201 -0.1181 -0.1139 0.2266 0.2295 0.5629 0.5725 0.8544 0.8610 1.2690 1.2746 1.5686 1.5737 2.3150 2.3173 2.6097 2.6137 3.1327 3.1332 3.2142 3.2197 3.8286 3.8310 4.1825 4.1832 4.7808 4.7818 4.9474 4.9483 11.9846 11.9921 12.1713 12.1775 12.5451 12.5504 12.8162 12.8229 13.0648 13.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4231-0.0000 ( 4323 PWs) bands (ev): -13.7236 -13.7236 -13.4674 -13.4674 -10.9436 -10.9432 -10.0365 -10.0349 -8.6014 -8.5951 -8.4732 -8.4651 -3.5136 -3.5122 -2.2734 -2.2727 -1.5630 -1.5590 -1.3304 -1.3266 -0.9954 -0.9908 -0.0022 0.0041 0.5988 0.6016 1.0923 1.1046 1.5821 1.5918 2.1332 2.1437 2.2117 2.2212 2.6029 2.6136 2.9315 2.9363 3.2946 3.3062 3.6015 3.6057 4.1996 4.2007 4.8089 4.8099 4.9872 4.9910 12.2120 12.2253 12.4971 12.5026 12.7137 12.7174 12.9769 12.9831 13.7914 13.7948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4231 0.2153 ( 4329 PWs) bands (ev): -13.6931 -13.6930 -13.4855 -13.4854 -10.7850 -10.7848 -9.9287 -9.9276 -8.9341 -8.9293 -8.6763 -8.6699 -3.2751 -3.2741 -2.3649 -2.3623 -1.6658 -1.6626 -0.9255 -0.9218 -0.5003 -0.4916 -0.3848 -0.3823 0.6891 0.6950 1.1547 1.1591 1.2676 1.2700 1.9570 1.9578 2.2603 2.2635 2.6098 2.6121 3.0964 3.1015 3.3195 3.3265 3.6794 3.6809 4.2285 4.2298 4.7264 4.7279 4.9196 4.9234 11.9639 11.9744 12.1989 12.2012 12.5092 12.5123 13.1154 13.1171 13.6225 13.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4231 0.4306 ( 4339 PWs) bands (ev): -13.6189 -13.6188 -13.5394 -13.5393 -10.3297 -10.3289 -9.6993 -9.6978 -9.5531 -9.5520 -9.1360 -9.1329 -2.8396 -2.8386 -2.4965 -2.4955 -1.6020 -1.6008 -1.1448 -1.1443 -0.0639 -0.0612 0.3891 0.3981 0.6769 0.6815 0.9207 0.9221 1.1690 1.1772 1.7888 1.7965 2.1262 2.1326 2.4904 2.4953 3.1424 3.1445 3.2972 3.3008 3.9508 3.9517 4.2531 4.2549 4.5346 4.5358 4.6978 4.7007 12.0729 12.0763 12.2867 12.2973 12.6220 12.6241 12.9133 12.9162 13.1891 13.1968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6466-0.0000 ( 4316 PWs) bands (ev): -13.6587 -13.6587 -13.4567 -13.4567 -11.3657 -11.3656 -9.4539 -9.4508 -8.7865 -8.7832 -8.5237 -8.5159 -3.5798 -3.5791 -1.8381 -1.8338 -1.5998 -1.5994 -1.0290 -1.0257 -1.0215 -1.0150 -0.9376 -0.9303 0.5702 0.5824 0.9349 0.9385 1.9981 1.9996 2.2428 2.2488 2.3527 2.3609 2.6047 2.6099 2.9514 2.9613 3.1492 3.1560 3.2737 3.2772 4.6436 4.6479 4.7216 4.7252 5.1156 5.1194 12.1245 12.1305 12.3725 12.3731 12.7094 12.7156 13.2066 13.2134 13.3807 13.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6466 0.2153 ( 4343 PWs) bands (ev): -13.6354 -13.6353 -13.4717 -13.4717 -11.1956 -11.1956 -9.3727 -9.3702 -9.1758 -9.1732 -8.6163 -8.6100 -3.1456 -3.1454 -2.2718 -2.2679 -1.6674 -1.6671 -1.4774 -1.4766 -0.7878 -0.7854 -0.2214 -0.2123 0.7908 0.7972 1.0415 1.0458 1.9369 1.9392 2.0754 2.0766 2.3310 2.3335 2.6717 2.6729 2.8606 2.8652 3.1032 3.1059 3.4404 3.4429 4.5620 4.5656 4.6598 4.6623 4.9871 4.9897 12.0710 12.0795 12.3369 12.3370 12.6944 12.6959 12.7014 12.7106 13.6354 13.6370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6466 0.4306 ( 4348 PWs) bands (ev): -13.5781 -13.5780 -13.5154 -13.5153 -10.7047 -10.7042 -9.9660 -9.9647 -9.1495 -9.1492 -8.8590 -8.8560 -2.4647 -2.4631 -2.4005 -2.3998 -2.1451 -2.1451 -1.9091 -1.9091 0.0281 0.0293 0.5586 0.5647 0.8373 0.8380 1.1293 1.1328 1.4943 1.4983 1.9823 1.9925 2.1273 2.1314 2.3932 2.3955 3.1213 3.1216 3.2218 3.2220 3.7724 3.7753 4.2514 4.2538 4.6261 4.6274 4.7574 4.7576 11.7993 11.8012 12.3289 12.3322 12.3786 12.3862 12.8103 12.8197 13.0670 13.0681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2474-0.0000 ( 4318 PWs) bands (ev): -13.6757 -13.6756 -13.4495 -13.4493 -11.4268 -11.4268 -9.0121 -9.0117 -8.8732 -8.8710 -8.7489 -8.7456 -3.6117 -3.6105 -2.0992 -2.0934 -1.9024 -1.8977 -1.1828 -1.1755 -0.8325 -0.8263 -0.3100 -0.3086 0.2841 0.2855 0.8268 0.8270 2.1582 2.1611 2.1881 2.1884 2.4721 2.4773 2.5024 2.5027 2.9896 2.9910 3.1706 3.1722 3.3951 3.3960 4.5154 4.5156 5.0210 5.0215 5.2713 5.2714 11.7966 11.8010 12.4239 12.4259 12.4278 12.4287 13.0545 13.0553 13.0889 13.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2474 0.2153 ( 4341 PWs) bands (ev): -13.6493 -13.6492 -13.4663 -13.4661 -11.2611 -11.2611 -9.2535 -9.2535 -8.9731 -8.9728 -8.7677 -8.7668 -3.2082 -3.2069 -2.3904 -2.3866 -2.2007 -2.1983 -1.3591 -1.3550 -0.6923 -0.6893 0.2312 0.2318 0.6357 0.6364 0.9451 0.9464 2.0354 2.0374 2.2564 2.2565 2.4749 2.4795 2.5937 2.5971 2.7255 2.7296 3.1429 3.1445 3.3984 3.3990 4.4105 4.4105 5.0030 5.0032 5.1072 5.1073 11.9890 11.9947 12.4486 12.4489 12.5419 12.5459 12.9303 12.9327 13.1960 13.1979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2474 0.4306 ( 4345 PWs) bands (ev): -13.5850 -13.5849 -13.5151 -13.5149 -10.7791 -10.7790 -10.0458 -10.0455 -8.8839 -8.8836 -8.8045 -8.8041 -2.9899 -2.9883 -2.8473 -2.8452 -1.9583 -1.9578 -1.5758 -1.5745 -0.0104 -0.0084 0.7813 0.7821 0.8295 0.8311 1.1184 1.1205 1.5967 1.5977 1.7218 1.7226 2.4815 2.4827 2.5588 2.5618 3.0925 3.0933 3.1534 3.1542 3.6407 3.6410 4.0874 4.0880 4.9512 4.9516 4.9550 4.9552 11.7945 11.7966 11.8198 11.8213 12.4988 12.5050 12.5986 12.6038 13.1955 13.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0239-0.0000 ( 4327 PWs) bands (ev): -13.7480 -13.7480 -13.4576 -13.4574 -11.1421 -11.1419 -9.5255 -9.5225 -8.7688 -8.7655 -8.5082 -8.5006 -3.5271 -3.5251 -2.7188 -2.7154 -1.8825 -1.8788 -1.0001 -0.9913 -0.5358 -0.5309 -0.4702 -0.4684 0.5093 0.5111 0.9785 0.9902 1.8162 1.8206 2.3124 2.3168 2.3815 2.3834 2.5534 2.5613 2.9675 2.9741 3.3544 3.3706 3.5036 3.5191 4.5207 4.5233 4.7815 4.7848 5.2074 5.2103 11.8348 11.8404 12.0994 12.1020 12.5422 12.5502 13.0544 13.0596 13.4386 13.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0239 0.2153 ( 4331 PWs) bands (ev): -13.7133 -13.7132 -13.4784 -13.4781 -10.9922 -10.9922 -9.4492 -9.4468 -9.1138 -9.1109 -8.6040 -8.5977 -3.3376 -3.3349 -2.8204 -2.8174 -1.8960 -1.8929 -1.0195 -1.0153 -0.6142 -0.6100 0.0665 0.0740 0.5588 0.5624 1.1969 1.2034 1.5836 1.5853 2.2047 2.2077 2.3253 2.3280 2.6804 2.6857 2.9895 2.9954 3.3629 3.3692 3.4566 3.4648 4.3921 4.3945 4.8221 4.8244 5.1202 5.1218 11.9340 11.9407 12.3046 12.3081 12.4182 12.4224 12.7395 12.7411 13.1568 13.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0239 0.4306 ( 4339 PWs) bands (ev): -13.6293 -13.6291 -13.5396 -13.5394 -10.5528 -10.5523 -9.8819 -9.8805 -9.1675 -9.1665 -8.8585 -8.8553 -3.2575 -3.2542 -3.0276 -3.0244 -1.4953 -1.4926 -1.2037 -1.2019 -0.1334 -0.1296 0.6533 0.6559 0.8579 0.8621 1.0851 1.0856 1.2852 1.2871 1.5416 1.5488 2.4862 2.4892 2.7185 2.7215 3.1646 3.1662 3.1868 3.1900 3.7307 3.7337 4.1114 4.1128 4.8906 4.8925 4.9878 4.9890 11.6980 11.7002 12.0943 12.0951 12.4649 12.4702 12.6624 12.6709 12.9985 13.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.8756 ev ! total energy = -193.23929589 Ry Harris-Foulkes estimate = -193.23929589 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.65954570 Ry hartree contribution = 58.33124678 Ry xc contribution = -64.12690009 Ry ewald contribution = -125.78409689 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Si2N2O.save init_run : 9.44s CPU 21.86s WALL ( 1 calls) electrons : 193.44s CPU 198.58s WALL ( 1 calls) Called by init_run: wfcinit : 4.33s CPU 5.39s WALL ( 1 calls) potinit : 0.21s CPU 2.06s WALL ( 1 calls) Called by electrons: c_bands : 165.96s CPU 167.96s WALL ( 14 calls) sum_band : 22.20s CPU 23.03s WALL ( 14 calls) v_of_rho : 0.26s CPU 1.16s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.24s CPU 0.79s WALL ( 15 calls) newd : 4.85s CPU 4.94s WALL ( 15 calls) mix_rho : 0.34s CPU 1.64s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.47s WALL ( 1131 calls) cegterg : 159.12s CPU 160.92s WALL ( 546 calls) Called by sum_band: sum_band:bec : 3.11s CPU 3.18s WALL ( 546 calls) addusdens : 1.37s CPU 1.46s WALL ( 14 calls) Called by *egterg: h_psi : 79.71s CPU 81.69s WALL ( 2326 calls) s_psi : 12.72s CPU 12.75s WALL ( 2326 calls) g_psi : 0.13s CPU 0.15s WALL ( 1741 calls) cdiaghg : 42.54s CPU 42.90s WALL ( 2287 calls) cegterg:over : 12.10s CPU 11.70s WALL ( 1741 calls) cegterg:upda : 1.98s CPU 2.57s WALL ( 1741 calls) cegterg:last : 0.93s CPU 1.11s WALL ( 546 calls) Called by h_psi: h_psi:vloc : 53.96s CPU 55.01s WALL ( 2326 calls) h_psi:vnl : 25.66s CPU 26.47s WALL ( 2326 calls) add_vuspsi : 9.56s CPU 10.02s WALL ( 2326 calls) General routines calbec : 21.68s CPU 21.97s WALL ( 2872 calls) fft : 0.77s CPU 2.34s WALL ( 449 calls) ffts : 0.04s CPU 0.08s WALL ( 116 calls) fftw : 59.39s CPU 60.82s WALL ( 411256 calls) interpolate : 0.14s CPU 0.17s WALL ( 116 calls) Parallel routines fft_scatter : 38.80s CPU 38.54s WALL ( 411821 calls) PWSCF : 3m34.20s CPU 4m 9.23s WALL This run was terminated on: 16:38:27 29Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=