Program PWSCF v.5.1.1 starts on 13Dec2015 at 5: 4:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 41 11 3245 1373 211 Max 74 42 12 3249 1388 215 Sum 3509 1983 573 155893 66305 10245 bravais-lattice index = 14 lattice parameter (alat) = 11.6377 a.u. unit-cell volume = 1573.6919 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 11.637659 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.031878 celldm(5)= -0.031878 celldm(6)= -0.031878 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.031878 0.999492 0.000000 ) a(3) = ( -0.031878 -0.032911 0.998950 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.031895 0.032963 ) b(2) = ( 0.000000 1.000509 0.032963 ) b(3) = ( 0.000000 0.000000 1.001051 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Cl 7.00 35.45300 Cl( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2502628), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5005257), wk = 0.0156250 k( 4) = ( 0.0000000 0.2501271 0.0082407), wk = 0.0312500 k( 5) = ( 0.0000000 0.2501271 0.2585035), wk = 0.0312500 k( 6) = ( 0.0000000 0.2501271 -0.4922850), wk = 0.0312500 k( 7) = ( 0.0000000 0.2501271 -0.2420222), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5002543 -0.0164813), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5002543 0.2337815), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5002543 -0.5170070), wk = 0.0156250 k( 11) = ( 0.2500000 0.0079736 0.0082407), wk = 0.0312500 k( 12) = ( 0.2500000 0.0079736 0.2585035), wk = 0.0312500 k( 13) = ( 0.2500000 0.0079736 -0.4922850), wk = 0.0312500 k( 14) = ( 0.2500000 0.0079736 -0.2420222), wk = 0.0312500 k( 15) = ( 0.2500000 0.2581008 0.0164813), wk = 0.0312500 k( 16) = ( 0.2500000 0.2581008 0.2667442), wk = 0.0312500 k( 17) = ( 0.2500000 0.2581008 -0.4840444), wk = 0.0312500 k( 18) = ( 0.2500000 0.2581008 -0.2337815), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4922806 -0.0082407), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4922806 0.2420222), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4922806 -0.5087663), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4922806 -0.2585035), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2421535 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2421535 0.2502628), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2421535 -0.5005257), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2421535 -0.2502628), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0159473 -0.0164813), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0159473 0.2337815), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0159473 -0.5170070), wk = 0.0156250 k( 30) = ( -0.5000000 0.2341799 -0.0082407), wk = 0.0312500 k( 31) = ( -0.5000000 0.2341799 0.2420222), wk = 0.0312500 k( 32) = ( -0.5000000 0.2341799 -0.5087663), wk = 0.0312500 k( 33) = ( -0.5000000 0.2341799 -0.2585035), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5162015 -0.0329626), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5162015 0.2173002), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5162015 -0.5334883), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 155893 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 66305 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 360, 80) NL pseudopotentials 0.79 Mb ( 180, 288) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3249) G-vector shells 0.02 Mb ( 2605) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 360, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.70 Mb ( 288, 2, 80) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 65.99909, renormalised to 66.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 83.5 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 121.9 secs total energy = -288.23991816 Ry Harris-Foulkes estimate = -288.75079646 Ry estimated scf accuracy < 1.33737050 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 2.0 total cpu time spent up to now is 148.6 secs total energy = -288.40617015 Ry Harris-Foulkes estimate = -288.44176764 Ry estimated scf accuracy < 0.16250500 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 4.4 total cpu time spent up to now is 177.3 secs total energy = -288.39663868 Ry Harris-Foulkes estimate = -288.41471680 Ry estimated scf accuracy < 0.06105914 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.25E-05, avg # of iterations = 2.3 total cpu time spent up to now is 207.0 secs total energy = -288.40325507 Ry Harris-Foulkes estimate = -288.40436368 Ry estimated scf accuracy < 0.00396174 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.00E-06, avg # of iterations = 5.5 total cpu time spent up to now is 247.1 secs total energy = -288.40398514 Ry Harris-Foulkes estimate = -288.40393052 Ry estimated scf accuracy < 0.00070149 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.4 total cpu time spent up to now is 269.8 secs total energy = -288.40404836 Ry Harris-Foulkes estimate = -288.40403024 Ry estimated scf accuracy < 0.00006634 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.0 total cpu time spent up to now is 300.9 secs total energy = -288.40406822 Ry Harris-Foulkes estimate = -288.40406043 Ry estimated scf accuracy < 0.00001311 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 2.0 total cpu time spent up to now is 327.2 secs total energy = -288.40407545 Ry Harris-Foulkes estimate = -288.40406992 Ry estimated scf accuracy < 0.00000234 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-09, avg # of iterations = 2.0 total cpu time spent up to now is 356.0 secs total energy = -288.40407893 Ry Harris-Foulkes estimate = -288.40407583 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 381.4 secs total energy = -288.40408053 Ry Harris-Foulkes estimate = -288.40407897 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-11, avg # of iterations = 2.0 total cpu time spent up to now is 408.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8319 PWs) bands (ev): -16.8062 -16.8062 -15.9192 -15.9192 -15.9190 -15.9190 -13.2028 -13.2028 -13.2026 -13.2026 -13.0653 -13.0653 -12.7207 -12.7207 -11.2611 -11.2611 -11.2607 -11.2607 -6.2623 -6.2623 -6.2570 -6.2570 -5.8642 -5.8642 -5.3510 -5.3510 -3.7550 -3.7550 -3.7445 -3.7445 -3.3934 -3.3934 -3.0007 -3.0007 -2.4446 -2.4446 -2.4255 -2.4255 -2.0830 -2.0830 -2.0654 -2.0654 -0.6216 -0.6216 -0.6145 -0.6145 -0.4507 -0.4507 -0.3747 -0.3747 -0.3700 -0.3700 -0.1661 -0.1661 0.4388 0.4388 0.4871 0.4871 0.5308 0.5308 0.7628 0.7628 1.5878 1.5878 1.5881 1.5881 3.9583 3.9583 5.9229 5.9229 5.9325 5.9325 6.8028 6.8028 6.8028 6.8028 7.3168 7.3168 8.4900 8.4900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2503 ( 8307 PWs) bands (ev): -16.7886 -16.7885 -15.9497 -15.9496 -15.9155 -15.9154 -13.2496 -13.2496 -13.1991 -13.1991 -13.0198 -13.0198 -12.6793 -12.6793 -11.3109 -11.3109 -11.2623 -11.2623 -6.2944 -6.2927 -6.2687 -6.2669 -5.7413 -5.7412 -5.3527 -5.3525 -3.9043 -3.9036 -3.7502 -3.7500 -3.2643 -3.2626 -3.1393 -3.1392 -2.4091 -2.4014 -2.3367 -2.3319 -2.1000 -2.0921 -1.9938 -1.9910 -0.7254 -0.7132 -0.5977 -0.5835 -0.5081 -0.5014 -0.3278 -0.2925 -0.2522 -0.2283 -0.1173 -0.1126 0.2418 0.2457 0.4246 0.4269 0.5193 0.5213 0.8979 0.8988 1.4375 1.4382 1.5421 1.5429 4.1779 4.1780 5.7202 5.7210 5.9677 5.9683 6.6214 6.6222 6.8417 6.8420 7.7212 7.7228 8.7502 8.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5005 ( 8316 PWs) bands (ev): -16.7698 -16.7698 -15.9788 -15.9788 -15.9143 -15.9143 -13.2781 -13.2781 -13.1996 -13.1996 -12.9896 -12.9896 -12.6350 -12.6350 -11.3629 -11.3629 -11.2636 -11.2636 -6.3234 -6.3234 -6.2771 -6.2771 -5.6044 -5.6044 -5.3524 -5.3524 -4.0711 -4.0711 -3.7472 -3.7472 -3.2432 -3.2432 -3.0811 -3.0811 -2.4414 -2.4414 -2.3984 -2.3984 -2.0237 -2.0237 -1.8511 -1.8511 -0.7601 -0.7601 -0.6022 -0.6022 -0.5498 -0.5498 -0.2299 -0.2299 -0.1566 -0.1566 -0.0608 -0.0608 0.0477 0.0477 0.4008 0.4008 0.5468 0.5468 0.9734 0.9734 1.2675 1.2675 1.4885 1.4885 4.4607 4.4607 5.4523 5.4523 6.0149 6.0149 6.5037 6.5037 6.8568 6.8568 8.3074 8.3074 8.9034 8.9034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501 0.0082 ( 8307 PWs) bands (ev): -16.7886 -16.7885 -15.9497 -15.9496 -15.9155 -15.9154 -13.2496 -13.2496 -13.1991 -13.1991 -13.0198 -13.0198 -12.6793 -12.6793 -11.3109 -11.3109 -11.2623 -11.2623 -6.2944 -6.2927 -6.2687 -6.2669 -5.7413 -5.7412 -5.3527 -5.3525 -3.9043 -3.9036 -3.7502 -3.7500 -3.2643 -3.2626 -3.1393 -3.1392 -2.4091 -2.4014 -2.3367 -2.3319 -2.1000 -2.0921 -1.9938 -1.9910 -0.7254 -0.7132 -0.5977 -0.5835 -0.5081 -0.5014 -0.3278 -0.2925 -0.2522 -0.2283 -0.1173 -0.1126 0.2418 0.2457 0.4246 0.4269 0.5193 0.5213 0.8979 0.8988 1.4375 1.4382 1.5421 1.5429 4.1779 4.1780 5.7202 5.7210 5.9677 5.9683 6.6214 6.6222 6.8417 6.8420 7.7212 7.7228 8.7502 8.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501 0.2585 ( 8296 PWs) bands (ev): -16.7759 -16.7759 -15.9551 -15.9550 -15.9255 -15.9253 -13.2636 -13.2634 -13.1960 -13.1959 -13.0164 -13.0164 -12.6786 -12.6786 -11.3086 -11.3086 -11.2542 -11.2541 -6.3081 -6.3063 -6.2589 -6.2570 -5.7344 -5.7343 -5.3461 -5.3459 -3.8869 -3.8858 -3.7584 -3.7578 -3.3201 -3.3149 -3.2293 -3.2253 -2.3607 -2.3436 -2.2623 -2.2448 -2.1608 -2.1494 -1.9510 -1.9478 -0.6671 -0.6489 -0.6067 -0.5893 -0.4807 -0.4441 -0.3497 -0.3223 -0.1712 -0.1665 -0.0715 -0.0575 0.2477 0.2520 0.3830 0.3910 0.4742 0.4786 0.8932 0.8951 1.4053 1.4067 1.4557 1.4569 4.1670 4.1673 5.7345 5.7356 5.9550 5.9561 6.6082 6.6089 6.8246 6.8261 8.1091 8.1110 8.8685 8.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501-0.4923 ( 8293 PWs) bands (ev): -16.7573 -16.7573 -15.9768 -15.9768 -15.9312 -15.9312 -13.2875 -13.2874 -13.2011 -13.2010 -12.9870 -12.9870 -12.6338 -12.6337 -11.3554 -11.3550 -11.2610 -11.2607 -6.3296 -6.3247 -6.2811 -6.2761 -5.6023 -5.5996 -5.3401 -5.3380 -4.0334 -4.0292 -3.7950 -3.7928 -3.3935 -3.3919 -3.0847 -3.0817 -2.4150 -2.3902 -2.3093 -2.3046 -2.0404 -2.0210 -1.7847 -1.7840 -0.7351 -0.7207 -0.5627 -0.5524 -0.5185 -0.4950 -0.2989 -0.2913 -0.1830 -0.1774 -0.0730 -0.0627 0.1759 0.1813 0.3460 0.3501 0.5087 0.5109 0.9641 0.9678 1.2545 1.2570 1.3950 1.3960 4.4468 4.4530 5.4550 5.4583 6.0040 6.0115 6.5102 6.5109 6.8190 6.8203 8.5396 8.5410 8.9267 8.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501-0.2420 ( 8304 PWs) bands (ev): -16.7708 -16.7707 -15.9631 -15.9630 -15.9289 -15.9288 -13.2788 -13.2786 -13.1999 -13.1998 -12.9899 -12.9898 -12.6336 -12.6336 -11.3602 -11.3599 -11.2671 -11.2667 -6.3236 -6.3189 -6.2831 -6.2783 -5.6112 -5.6085 -5.3459 -5.3440 -4.0330 -4.0285 -3.7969 -3.7945 -3.3106 -3.3087 -3.0777 -3.0737 -2.4039 -2.3798 -2.2977 -2.2875 -2.0231 -2.0041 -1.9200 -1.9181 -0.7770 -0.7631 -0.5688 -0.5603 -0.4391 -0.4245 -0.4063 -0.3898 -0.2365 -0.2268 -0.1361 -0.1314 0.1943 0.2006 0.3570 0.3602 0.5655 0.5682 0.9711 0.9756 1.3323 1.3341 1.4441 1.4474 4.4611 4.4672 5.4443 5.4479 6.0044 6.0119 6.5326 6.5340 6.8094 6.8096 7.9625 7.9647 8.9365 8.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5003-0.0165 ( 8316 PWs) bands (ev): -16.7698 -16.7698 -15.9788 -15.9788 -15.9143 -15.9143 -13.2781 -13.2781 -13.1996 -13.1996 -12.9896 -12.9896 -12.6350 -12.6350 -11.3629 -11.3629 -11.2636 -11.2636 -6.3234 -6.3234 -6.2771 -6.2771 -5.6044 -5.6044 -5.3524 -5.3524 -4.0711 -4.0711 -3.7472 -3.7472 -3.2432 -3.2432 -3.0811 -3.0811 -2.4414 -2.4414 -2.3984 -2.3984 -2.0237 -2.0237 -1.8511 -1.8511 -0.7601 -0.7601 -0.6022 -0.6022 -0.5498 -0.5498 -0.2299 -0.2299 -0.1566 -0.1566 -0.0608 -0.0608 0.0477 0.0477 0.4008 0.4008 0.5468 0.5468 0.9734 0.9734 1.2675 1.2675 1.4885 1.4885 4.4607 4.4607 5.4523 5.4523 6.0149 6.0149 6.5037 6.5037 6.8568 6.8568 8.3074 8.3074 8.9034 8.9034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5003 0.2338 ( 8293 PWs) bands (ev): -16.7573 -16.7573 -15.9768 -15.9767 -15.9313 -15.9312 -13.2872 -13.2870 -13.2011 -13.2010 -12.9880 -12.9879 -12.6330 -12.6330 -11.3563 -11.3560 -11.2602 -11.2599 -6.3339 -6.3316 -6.2734 -6.2710 -5.6035 -5.6007 -5.3398 -5.3379 -4.0355 -4.0313 -3.7917 -3.7893 -3.3919 -3.3909 -3.0869 -3.0839 -2.4236 -2.4008 -2.3032 -2.2887 -2.0401 -2.0229 -1.7891 -1.7875 -0.7343 -0.7213 -0.5980 -0.5820 -0.4318 -0.4245 -0.3201 -0.2974 -0.2255 -0.2135 -0.0639 -0.0517 0.2026 0.2051 0.3166 0.3215 0.5025 0.5066 0.9644 0.9679 1.2771 1.2803 1.3784 1.3832 4.4471 4.4530 5.4583 5.4620 6.0006 6.0078 6.5202 6.5215 6.8073 6.8082 8.5465 8.5501 8.8976 8.8988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5003-0.5170 ( 8264 PWs) bands (ev): -16.7443 -16.7443 -15.9764 -15.9764 -15.9469 -15.9469 -13.2973 -13.2973 -13.2029 -13.2029 -12.9838 -12.9838 -12.6314 -12.6314 -11.3595 -11.3595 -11.2470 -11.2470 -6.3497 -6.3497 -6.2608 -6.2608 -5.5842 -5.5842 -5.3399 -5.3399 -4.0494 -4.0494 -3.7621 -3.7621 -3.4891 -3.4891 -3.1125 -3.1125 -2.4305 -2.4305 -2.2929 -2.2929 -2.0010 -2.0010 -1.6265 -1.6265 -0.7262 -0.7262 -0.6137 -0.6137 -0.3499 -0.3499 -0.3074 -0.3074 -0.1480 -0.1480 -0.0182 -0.0182 0.0836 0.0836 0.3525 0.3525 0.4606 0.4606 0.9553 0.9553 1.2243 1.2243 1.3260 1.3260 4.4310 4.4310 5.4887 5.4887 5.9879 5.9879 6.5148 6.5148 6.7973 6.7973 8.8722 8.8722 9.0042 9.0042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0080 0.0082 ( 8307 PWs) bands (ev): -16.7886 -16.7885 -15.9497 -15.9496 -15.9155 -15.9154 -13.2496 -13.2496 -13.1991 -13.1991 -13.0198 -13.0198 -12.6793 -12.6793 -11.3109 -11.3109 -11.2623 -11.2623 -6.2944 -6.2927 -6.2687 -6.2669 -5.7413 -5.7412 -5.3527 -5.3525 -3.9043 -3.9036 -3.7502 -3.7500 -3.2643 -3.2626 -3.1393 -3.1392 -2.4091 -2.4014 -2.3367 -2.3319 -2.1000 -2.0921 -1.9938 -1.9910 -0.7254 -0.7132 -0.5977 -0.5835 -0.5081 -0.5014 -0.3278 -0.2925 -0.2522 -0.2283 -0.1173 -0.1126 0.2418 0.2457 0.4246 0.4269 0.5193 0.5213 0.8979 0.8988 1.4375 1.4382 1.5421 1.5429 4.1779 4.1780 5.7202 5.7210 5.9677 5.9683 6.6214 6.6222 6.8417 6.8420 7.7212 7.7228 8.7502 8.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0080 0.2585 ( 8296 PWs) bands (ev): -16.7759 -16.7759 -15.9551 -15.9550 -15.9255 -15.9253 -13.2636 -13.2634 -13.1960 -13.1959 -13.0164 -13.0164 -12.6786 -12.6786 -11.3086 -11.3086 -11.2542 -11.2541 -6.3081 -6.3063 -6.2589 -6.2570 -5.7344 -5.7343 -5.3461 -5.3459 -3.8869 -3.8858 -3.7584 -3.7578 -3.3201 -3.3149 -3.2293 -3.2253 -2.3607 -2.3436 -2.2623 -2.2448 -2.1608 -2.1494 -1.9510 -1.9478 -0.6671 -0.6489 -0.6067 -0.5893 -0.4807 -0.4441 -0.3497 -0.3223 -0.1712 -0.1665 -0.0715 -0.0575 0.2477 0.2520 0.3830 0.3910 0.4742 0.4786 0.8932 0.8951 1.4053 1.4067 1.4557 1.4569 4.1670 4.1673 5.7345 5.7356 5.9550 5.9561 6.6082 6.6089 6.8246 6.8261 8.1091 8.1110 8.8685 8.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0080-0.4923 ( 8293 PWs) bands (ev): -16.7573 -16.7573 -15.9768 -15.9767 -15.9313 -15.9312 -13.2872 -13.2870 -13.2011 -13.2010 -12.9880 -12.9879 -12.6330 -12.6330 -11.3563 -11.3560 -11.2602 -11.2599 -6.3339 -6.3316 -6.2734 -6.2710 -5.6035 -5.6007 -5.3398 -5.3379 -4.0355 -4.0313 -3.7917 -3.7893 -3.3919 -3.3909 -3.0869 -3.0839 -2.4236 -2.4008 -2.3032 -2.2887 -2.0401 -2.0229 -1.7891 -1.7875 -0.7343 -0.7213 -0.5980 -0.5820 -0.4318 -0.4245 -0.3201 -0.2974 -0.2255 -0.2135 -0.0639 -0.0517 0.2026 0.2051 0.3166 0.3215 0.5025 0.5066 0.9644 0.9679 1.2771 1.2803 1.3784 1.3832 4.4471 4.4530 5.4583 5.4620 6.0006 6.0078 6.5202 6.5215 6.8073 6.8082 8.5465 8.5501 8.8976 8.8988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0080-0.2420 ( 8304 PWs) bands (ev): -16.7708 -16.7707 -15.9631 -15.9630 -15.9289 -15.9288 -13.2788 -13.2786 -13.1999 -13.1998 -12.9899 -12.9898 -12.6336 -12.6336 -11.3602 -11.3599 -11.2671 -11.2667 -6.3236 -6.3189 -6.2831 -6.2783 -5.6112 -5.6085 -5.3459 -5.3440 -4.0330 -4.0285 -3.7969 -3.7945 -3.3106 -3.3087 -3.0777 -3.0737 -2.4039 -2.3798 -2.2977 -2.2875 -2.0231 -2.0041 -1.9200 -1.9181 -0.7770 -0.7631 -0.5688 -0.5603 -0.4391 -0.4245 -0.4063 -0.3898 -0.2365 -0.2268 -0.1361 -0.1314 0.1943 0.2006 0.3570 0.3602 0.5655 0.5682 0.9711 0.9756 1.3323 1.3341 1.4441 1.4474 4.4611 4.4672 5.4443 5.4479 6.0044 6.0119 6.5326 6.5340 6.8094 6.8096 7.9625 7.9647 8.9365 8.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2581 0.0165 ( 8296 PWs) bands (ev): -16.7759 -16.7759 -15.9551 -15.9550 -15.9255 -15.9253 -13.2636 -13.2634 -13.1960 -13.1959 -13.0164 -13.0164 -12.6786 -12.6786 -11.3086 -11.3086 -11.2542 -11.2541 -6.3081 -6.3063 -6.2589 -6.2570 -5.7344 -5.7343 -5.3461 -5.3459 -3.8869 -3.8858 -3.7584 -3.7578 -3.3201 -3.3149 -3.2293 -3.2253 -2.3607 -2.3436 -2.2623 -2.2448 -2.1608 -2.1494 -1.9510 -1.9478 -0.6671 -0.6489 -0.6067 -0.5893 -0.4807 -0.4441 -0.3497 -0.3223 -0.1712 -0.1665 -0.0715 -0.0575 0.2477 0.2520 0.3830 0.3910 0.4742 0.4786 0.8932 0.8951 1.4053 1.4067 1.4557 1.4569 4.1670 4.1673 5.7345 5.7356 5.9550 5.9561 6.6082 6.6089 6.8246 6.8261 8.1091 8.1110 8.8685 8.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2581 0.2667 ( 8252 PWs) bands (ev): -16.7684 -16.7684 -15.9608 -15.9606 -15.9234 -15.9232 -13.2534 -13.2532 -13.1852 -13.1850 -13.0530 -13.0530 -12.7207 -12.7207 -11.2463 -11.2458 -11.2441 -11.2437 -6.2762 -6.2711 -6.2529 -6.2477 -5.8490 -5.8490 -5.3304 -5.3302 -3.7484 -3.7424 -3.7380 -3.7324 -3.4831 -3.4830 -3.3228 -3.3228 -2.2888 -2.2702 -2.2465 -2.2427 -2.1626 -2.1539 -1.9927 -1.9899 -0.6264 -0.6061 -0.5144 -0.4691 -0.4297 -0.4119 -0.3152 -0.3024 -0.1267 -0.1149 -0.0596 -0.0514 0.3334 0.3349 0.4353 0.4364 0.4419 0.4488 0.7764 0.7779 1.3859 1.3872 1.4256 1.4266 3.9333 3.9335 5.9081 5.9174 5.9257 5.9361 6.5803 6.5806 6.8840 6.8843 8.2634 8.2651 8.8705 8.8715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2581-0.4840 ( 8279 PWs) bands (ev): -16.7501 -16.7501 -15.9758 -15.9756 -15.9353 -15.9352 -13.2695 -13.2694 -13.2100 -13.2099 -13.0124 -13.0124 -12.6780 -12.6780 -11.2945 -11.2945 -11.2466 -11.2466 -6.3003 -6.2976 -6.2692 -6.2664 -5.7215 -5.7213 -5.3320 -5.3318 -3.8997 -3.8985 -3.7432 -3.7425 -3.5434 -3.5414 -3.2742 -3.2735 -2.3154 -2.3090 -2.1810 -2.1766 -2.0850 -2.0806 -1.7900 -1.7865 -0.6862 -0.6717 -0.5243 -0.5019 -0.4452 -0.4195 -0.2866 -0.2667 -0.1452 -0.1360 -0.0198 -0.0130 0.1954 0.2065 0.3829 0.3881 0.4386 0.4433 0.8904 0.8913 1.2651 1.2670 1.3444 1.3471 4.1509 4.1516 5.7206 5.7214 5.9612 5.9621 6.5247 6.5259 6.8322 6.8329 8.5291 8.5318 8.9479 8.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2581-0.2338 ( 8301 PWs) bands (ev): -16.7581 -16.7580 -15.9648 -15.9647 -15.9423 -15.9421 -13.2844 -13.2844 -13.2060 -13.2060 -12.9865 -12.9864 -12.6321 -12.6321 -11.3609 -11.3609 -11.2558 -11.2558 -6.3362 -6.3353 -6.2697 -6.2688 -5.5949 -5.5946 -5.3459 -5.3457 -4.0448 -4.0430 -3.7569 -3.7565 -3.4725 -3.4687 -3.1022 -3.0994 -2.4079 -2.4040 -2.0816 -2.0685 -2.0087 -1.9950 -1.9428 -1.9322 -0.7197 -0.7100 -0.5567 -0.5457 -0.4844 -0.4620 -0.4001 -0.3726 -0.1740 -0.1700 -0.0938 -0.0773 0.1270 0.1405 0.3739 0.3807 0.5437 0.5456 0.9660 0.9711 1.2664 1.2683 1.3750 1.3782 4.4490 4.4498 5.4618 5.4624 5.9964 5.9974 6.5529 6.5542 6.7710 6.7711 8.2565 8.2595 8.9873 8.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4923-0.0082 ( 8293 PWs) bands (ev): -16.7573 -16.7573 -15.9768 -15.9768 -15.9312 -15.9312 -13.2875 -13.2874 -13.2011 -13.2010 -12.9870 -12.9870 -12.6338 -12.6337 -11.3554 -11.3550 -11.2610 -11.2607 -6.3296 -6.3247 -6.2811 -6.2761 -5.6023 -5.5996 -5.3401 -5.3380 -4.0334 -4.0292 -3.7950 -3.7928 -3.3935 -3.3919 -3.0847 -3.0817 -2.4150 -2.3902 -2.3093 -2.3046 -2.0404 -2.0210 -1.7847 -1.7840 -0.7351 -0.7207 -0.5627 -0.5524 -0.5185 -0.4950 -0.2989 -0.2913 -0.1830 -0.1774 -0.0730 -0.0627 0.1759 0.1813 0.3460 0.3501 0.5087 0.5109 0.9641 0.9678 1.2545 1.2570 1.3950 1.3960 4.4468 4.4530 5.4550 5.4583 6.0040 6.0115 6.5102 6.5109 6.8190 6.8203 8.5396 8.5410 8.9267 8.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4923 0.2420 ( 8279 PWs) bands (ev): -16.7501 -16.7501 -15.9758 -15.9756 -15.9353 -15.9352 -13.2695 -13.2694 -13.2100 -13.2099 -13.0124 -13.0124 -12.6780 -12.6780 -11.2945 -11.2945 -11.2466 -11.2466 -6.3003 -6.2976 -6.2692 -6.2664 -5.7215 -5.7213 -5.3320 -5.3318 -3.8997 -3.8985 -3.7432 -3.7425 -3.5434 -3.5414 -3.2742 -3.2735 -2.3154 -2.3090 -2.1810 -2.1766 -2.0850 -2.0806 -1.7900 -1.7865 -0.6862 -0.6717 -0.5243 -0.5019 -0.4452 -0.4195 -0.2866 -0.2667 -0.1452 -0.1360 -0.0198 -0.0130 0.1954 0.2065 0.3829 0.3881 0.4386 0.4433 0.8904 0.8913 1.2651 1.2670 1.3444 1.3471 4.1509 4.1516 5.7206 5.7214 5.9612 5.9621 6.5247 6.5259 6.8322 6.8329 8.5291 8.5318 8.9480 8.9491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4923-0.5088 ( 8282 PWs) bands (ev): -16.7374 -16.7374 -15.9726 -15.9725 -15.9533 -15.9532 -13.2729 -13.2728 -13.2186 -13.2185 -13.0092 -13.0092 -12.6765 -12.6765 -11.2928 -11.2928 -11.2381 -11.2381 -6.3086 -6.3079 -6.2616 -6.2608 -5.7114 -5.7112 -5.3245 -5.3244 -3.8922 -3.8903 -3.7523 -3.7505 -3.6640 -3.6605 -3.3047 -3.3040 -2.3357 -2.3302 -2.1549 -2.1507 -1.9676 -1.9625 -1.6483 -1.6459 -0.6437 -0.6296 -0.5425 -0.5212 -0.3719 -0.3587 -0.3297 -0.3040 -0.1724 -0.1611 -0.0145 -0.0073 0.2087 0.2237 0.3531 0.3655 0.4061 0.4143 0.8845 0.8867 1.2118 1.2140 1.2752 1.2760 4.1429 4.1434 5.7300 5.7308 5.9466 5.9467 6.5794 6.5798 6.7669 6.7673 8.6305 8.6326 9.1325 9.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4923-0.2585 ( 8284 PWs) bands (ev): -16.7449 -16.7448 -15.9721 -15.9720 -15.9506 -15.9504 -13.2891 -13.2890 -13.2110 -13.2109 -12.9850 -12.9850 -12.6317 -12.6317 -11.3513 -11.3510 -11.2547 -11.2544 -6.3347 -6.3314 -6.2763 -6.2730 -5.5931 -5.5904 -5.3332 -5.3312 -4.0214 -4.0163 -3.7973 -3.7951 -3.5731 -3.5704 -3.1092 -3.1064 -2.4155 -2.3936 -2.0717 -2.0536 -2.0090 -1.9964 -1.7802 -1.7768 -0.6359 -0.6230 -0.5849 -0.5766 -0.4918 -0.4836 -0.3185 -0.3100 -0.2552 -0.2489 -0.0511 -0.0407 0.2362 0.2441 0.3022 0.3095 0.4923 0.4950 0.9610 0.9657 1.2133 1.2159 1.2998 1.3044 4.4390 4.4451 5.4555 5.4589 5.9947 6.0020 6.5867 6.5877 6.7260 6.7273 8.7701 8.7728 8.8968 8.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2422 0.0000 ( 8304 PWs) bands (ev): -16.7708 -16.7707 -15.9631 -15.9630 -15.9289 -15.9288 -13.2788 -13.2786 -13.1999 -13.1998 -12.9899 -12.9898 -12.6336 -12.6336 -11.3602 -11.3599 -11.2671 -11.2667 -6.3236 -6.3189 -6.2831 -6.2783 -5.6112 -5.6085 -5.3459 -5.3440 -4.0330 -4.0285 -3.7969 -3.7945 -3.3106 -3.3087 -3.0777 -3.0737 -2.4039 -2.3798 -2.2977 -2.2875 -2.0231 -2.0041 -1.9200 -1.9181 -0.7770 -0.7631 -0.5688 -0.5603 -0.4391 -0.4245 -0.4063 -0.3898 -0.2365 -0.2268 -0.1361 -0.1314 0.1943 0.2006 0.3570 0.3602 0.5655 0.5682 0.9711 0.9756 1.3323 1.3341 1.4441 1.4474 4.4611 4.4672 5.4443 5.4479 6.0044 6.0119 6.5326 6.5340 6.8094 6.8096 7.9625 7.9647 8.9365 8.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2422 0.2503 ( 8301 PWs) bands (ev): -16.7581 -16.7580 -15.9648 -15.9647 -15.9423 -15.9421 -13.2844 -13.2844 -13.2060 -13.2060 -12.9865 -12.9864 -12.6321 -12.6321 -11.3609 -11.3609 -11.2558 -11.2558 -6.3362 -6.3353 -6.2697 -6.2688 -5.5949 -5.5946 -5.3459 -5.3457 -4.0448 -4.0430 -3.7569 -3.7565 -3.4725 -3.4687 -3.1022 -3.0994 -2.4079 -2.4040 -2.0816 -2.0685 -2.0087 -1.9950 -1.9428 -1.9322 -0.7197 -0.7100 -0.5567 -0.5457 -0.4844 -0.4620 -0.4001 -0.3726 -0.1740 -0.1700 -0.0938 -0.0773 0.1270 0.1405 0.3739 0.3807 0.5437 0.5456 0.9660 0.9711 1.2664 1.2683 1.3750 1.3782 4.4490 4.4498 5.4618 5.4624 5.9964 5.9974 6.5529 6.5542 6.7710 6.7711 8.2565 8.2595 8.9873 8.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2422-0.5005 ( 8284 PWs) bands (ev): -16.7449 -16.7448 -15.9721 -15.9720 -15.9506 -15.9504 -13.2891 -13.2890 -13.2110 -13.2109 -12.9850 -12.9850 -12.6317 -12.6317 -11.3513 -11.3510 -11.2547 -11.2544 -6.3347 -6.3314 -6.2763 -6.2730 -5.5931 -5.5904 -5.3332 -5.3312 -4.0214 -4.0163 -3.7973 -3.7951 -3.5731 -3.5704 -3.1092 -3.1064 -2.4155 -2.3936 -2.0717 -2.0536 -2.0090 -1.9964 -1.7802 -1.7768 -0.6359 -0.6230 -0.5849 -0.5766 -0.4918 -0.4836 -0.3185 -0.3100 -0.2552 -0.2489 -0.0511 -0.0407 0.2362 0.2441 0.3022 0.3095 0.4923 0.4950 0.9610 0.9657 1.2133 1.2159 1.2998 1.3044 4.4390 4.4451 5.4555 5.4589 5.9947 6.0020 6.5867 6.5877 6.7260 6.7273 8.7701 8.7728 8.8967 8.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2422-0.2503 ( 8301 PWs) bands (ev): -16.7581 -16.7580 -15.9648 -15.9647 -15.9423 -15.9421 -13.2844 -13.2844 -13.2060 -13.2060 -12.9865 -12.9864 -12.6321 -12.6321 -11.3609 -11.3609 -11.2558 -11.2558 -6.3362 -6.3353 -6.2697 -6.2688 -5.5949 -5.5946 -5.3459 -5.3457 -4.0448 -4.0430 -3.7569 -3.7565 -3.4725 -3.4687 -3.1022 -3.0994 -2.4079 -2.4040 -2.0816 -2.0685 -2.0087 -1.9950 -1.9428 -1.9322 -0.7197 -0.7100 -0.5567 -0.5457 -0.4844 -0.4620 -0.4001 -0.3726 -0.1740 -0.1700 -0.0938 -0.0773 0.1270 0.1405 0.3739 0.3807 0.5437 0.5456 0.9660 0.9711 1.2664 1.2683 1.3750 1.3782 4.4490 4.4498 5.4618 5.4624 5.9964 5.9974 6.5529 6.5542 6.7710 6.7711 8.2565 8.2595 8.9873 8.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0159-0.0165 ( 8316 PWs) bands (ev): -16.7698 -16.7698 -15.9788 -15.9788 -15.9143 -15.9143 -13.2781 -13.2781 -13.1996 -13.1996 -12.9896 -12.9896 -12.6350 -12.6350 -11.3629 -11.3629 -11.2636 -11.2636 -6.3234 -6.3234 -6.2771 -6.2771 -5.6044 -5.6044 -5.3524 -5.3524 -4.0711 -4.0711 -3.7472 -3.7472 -3.2432 -3.2432 -3.0811 -3.0811 -2.4414 -2.4414 -2.3984 -2.3984 -2.0237 -2.0237 -1.8511 -1.8511 -0.7601 -0.7601 -0.6022 -0.6022 -0.5498 -0.5498 -0.2299 -0.2299 -0.1566 -0.1566 -0.0608 -0.0608 0.0477 0.0477 0.4008 0.4008 0.5468 0.5468 0.9734 0.9734 1.2675 1.2675 1.4885 1.4885 4.4607 4.4607 5.4523 5.4523 6.0149 6.0149 6.5037 6.5037 6.8568 6.8568 8.3074 8.3074 8.9034 8.9034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0159 0.2338 ( 8293 PWs) bands (ev): -16.7573 -16.7573 -15.9768 -15.9768 -15.9312 -15.9312 -13.2875 -13.2874 -13.2011 -13.2010 -12.9870 -12.9870 -12.6338 -12.6337 -11.3554 -11.3550 -11.2610 -11.2607 -6.3296 -6.3247 -6.2811 -6.2761 -5.6023 -5.5996 -5.3401 -5.3380 -4.0334 -4.0292 -3.7950 -3.7928 -3.3935 -3.3919 -3.0847 -3.0817 -2.4150 -2.3902 -2.3093 -2.3046 -2.0404 -2.0210 -1.7847 -1.7840 -0.7351 -0.7207 -0.5627 -0.5524 -0.5185 -0.4950 -0.2989 -0.2913 -0.1830 -0.1774 -0.0730 -0.0627 0.1759 0.1813 0.3460 0.3501 0.5087 0.5109 0.9641 0.9678 1.2545 1.2570 1.3950 1.3960 4.4468 4.4530 5.4550 5.4583 6.0040 6.0115 6.5102 6.5109 6.8190 6.8203 8.5396 8.5410 8.9267 8.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0159-0.5170 ( 8264 PWs) bands (ev): -16.7443 -16.7443 -15.9764 -15.9764 -15.9469 -15.9469 -13.2973 -13.2973 -13.2029 -13.2029 -12.9838 -12.9838 -12.6314 -12.6314 -11.3595 -11.3595 -11.2470 -11.2470 -6.3497 -6.3497 -6.2608 -6.2608 -5.5842 -5.5842 -5.3399 -5.3399 -4.0494 -4.0494 -3.7621 -3.7621 -3.4891 -3.4891 -3.1125 -3.1125 -2.4305 -2.4305 -2.2929 -2.2929 -2.0010 -2.0010 -1.6265 -1.6265 -0.7262 -0.7262 -0.6137 -0.6137 -0.3499 -0.3499 -0.3074 -0.3074 -0.1480 -0.1480 -0.0182 -0.0182 0.0836 0.0836 0.3525 0.3525 0.4606 0.4606 0.9553 0.9553 1.2243 1.2243 1.3260 1.3260 4.4310 4.4310 5.4887 5.4887 5.9880 5.9880 6.5148 6.5148 6.7973 6.7973 8.8722 8.8722 9.0042 9.0042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2342-0.0082 ( 8293 PWs) bands (ev): -16.7573 -16.7573 -15.9768 -15.9767 -15.9313 -15.9312 -13.2872 -13.2870 -13.2011 -13.2010 -12.9880 -12.9879 -12.6330 -12.6330 -11.3563 -11.3560 -11.2602 -11.2599 -6.3339 -6.3316 -6.2734 -6.2710 -5.6035 -5.6007 -5.3398 -5.3379 -4.0355 -4.0313 -3.7917 -3.7893 -3.3919 -3.3909 -3.0869 -3.0839 -2.4236 -2.4008 -2.3032 -2.2887 -2.0401 -2.0229 -1.7891 -1.7875 -0.7343 -0.7213 -0.5980 -0.5820 -0.4318 -0.4245 -0.3201 -0.2974 -0.2255 -0.2135 -0.0639 -0.0517 0.2026 0.2051 0.3166 0.3215 0.5025 0.5066 0.9644 0.9679 1.2771 1.2803 1.3784 1.3832 4.4471 4.4530 5.4583 5.4620 6.0006 6.0078 6.5202 6.5215 6.8073 6.8082 8.5465 8.5501 8.8976 8.8988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2342 0.2420 ( 8279 PWs) bands (ev): -16.7501 -16.7501 -15.9758 -15.9756 -15.9353 -15.9352 -13.2695 -13.2694 -13.2100 -13.2099 -13.0124 -13.0124 -12.6780 -12.6780 -11.2945 -11.2945 -11.2466 -11.2466 -6.3003 -6.2976 -6.2692 -6.2664 -5.7215 -5.7213 -5.3320 -5.3318 -3.8997 -3.8985 -3.7432 -3.7425 -3.5434 -3.5414 -3.2742 -3.2735 -2.3154 -2.3090 -2.1810 -2.1766 -2.0850 -2.0806 -1.7900 -1.7865 -0.6862 -0.6717 -0.5243 -0.5019 -0.4452 -0.4195 -0.2866 -0.2667 -0.1452 -0.1360 -0.0198 -0.0130 0.1954 0.2065 0.3829 0.3881 0.4386 0.4433 0.8904 0.8913 1.2651 1.2670 1.3444 1.3471 4.1509 4.1516 5.7206 5.7214 5.9612 5.9621 6.5247 6.5259 6.8322 6.8329 8.5291 8.5318 8.9479 8.9491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2342-0.5088 ( 8282 PWs) bands (ev): -16.7374 -16.7374 -15.9726 -15.9725 -15.9533 -15.9532 -13.2729 -13.2728 -13.2186 -13.2185 -13.0092 -13.0092 -12.6765 -12.6765 -11.2928 -11.2928 -11.2381 -11.2381 -6.3086 -6.3079 -6.2616 -6.2608 -5.7114 -5.7112 -5.3245 -5.3244 -3.8922 -3.8903 -3.7523 -3.7505 -3.6640 -3.6605 -3.3047 -3.3040 -2.3357 -2.3302 -2.1549 -2.1507 -1.9676 -1.9625 -1.6483 -1.6459 -0.6437 -0.6296 -0.5425 -0.5212 -0.3719 -0.3587 -0.3297 -0.3040 -0.1724 -0.1611 -0.0145 -0.0073 0.2087 0.2237 0.3531 0.3655 0.4061 0.4143 0.8845 0.8867 1.2118 1.2140 1.2752 1.2760 4.1429 4.1434 5.7300 5.7308 5.9466 5.9467 6.5794 6.5798 6.7669 6.7673 8.6305 8.6326 9.1325 9.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2342-0.2585 ( 8284 PWs) bands (ev): -16.7449 -16.7448 -15.9721 -15.9720 -15.9506 -15.9504 -13.2891 -13.2890 -13.2110 -13.2109 -12.9850 -12.9850 -12.6317 -12.6317 -11.3513 -11.3510 -11.2547 -11.2544 -6.3347 -6.3314 -6.2763 -6.2730 -5.5931 -5.5904 -5.3332 -5.3312 -4.0214 -4.0163 -3.7973 -3.7951 -3.5731 -3.5704 -3.1092 -3.1064 -2.4155 -2.3936 -2.0717 -2.0536 -2.0090 -1.9964 -1.7802 -1.7768 -0.6359 -0.6230 -0.5849 -0.5766 -0.4918 -0.4836 -0.3185 -0.3100 -0.2552 -0.2489 -0.0511 -0.0407 0.2362 0.2441 0.3022 0.3095 0.4923 0.4950 0.9610 0.9657 1.2133 1.2159 1.2998 1.3044 4.4390 4.4451 5.4555 5.4589 5.9947 6.0020 6.5867 6.5877 6.7260 6.7273 8.7701 8.7728 8.8967 8.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5162-0.0330 ( 8264 PWs) bands (ev): -16.7443 -16.7443 -15.9764 -15.9764 -15.9469 -15.9469 -13.2973 -13.2973 -13.2029 -13.2029 -12.9838 -12.9838 -12.6314 -12.6314 -11.3595 -11.3595 -11.2470 -11.2470 -6.3497 -6.3497 -6.2608 -6.2608 -5.5842 -5.5842 -5.3399 -5.3399 -4.0494 -4.0494 -3.7621 -3.7621 -3.4891 -3.4891 -3.1125 -3.1125 -2.4305 -2.4305 -2.2929 -2.2929 -2.0010 -2.0010 -1.6265 -1.6265 -0.7262 -0.7262 -0.6137 -0.6137 -0.3499 -0.3499 -0.3074 -0.3074 -0.1480 -0.1480 -0.0182 -0.0182 0.0836 0.0836 0.3525 0.3525 0.4606 0.4606 0.9553 0.9553 1.2243 1.2243 1.3260 1.3260 4.4310 4.4310 5.4887 5.4887 5.9879 5.9879 6.5148 6.5148 6.7973 6.7973 8.8722 8.8722 9.0042 9.0042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5162 0.2173 ( 8282 PWs) bands (ev): -16.7374 -16.7374 -15.9726 -15.9725 -15.9533 -15.9532 -13.2729 -13.2728 -13.2186 -13.2185 -13.0092 -13.0092 -12.6765 -12.6765 -11.2928 -11.2928 -11.2381 -11.2381 -6.3086 -6.3079 -6.2616 -6.2608 -5.7114 -5.7112 -5.3245 -5.3244 -3.8922 -3.8903 -3.7523 -3.7505 -3.6640 -3.6605 -3.3047 -3.3040 -2.3357 -2.3302 -2.1549 -2.1507 -1.9676 -1.9625 -1.6483 -1.6459 -0.6437 -0.6296 -0.5425 -0.5212 -0.3719 -0.3587 -0.3297 -0.3040 -0.1724 -0.1611 -0.0145 -0.0073 0.2087 0.2237 0.3531 0.3655 0.4061 0.4143 0.8845 0.8867 1.2118 1.2140 1.2752 1.2760 4.1429 4.1434 5.7300 5.7308 5.9466 5.9467 6.5794 6.5798 6.7669 6.7673 8.6305 8.6326 9.1325 9.1364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5162-0.5335 ( 8246 PWs) bands (ev): -16.7304 -16.7304 -15.9643 -15.9643 -15.9641 -15.9641 -13.2382 -13.2382 -13.2380 -13.2380 -13.0409 -13.0409 -12.7180 -12.7180 -11.2295 -11.2295 -11.2291 -11.2291 -6.2654 -6.2654 -6.2603 -6.2603 -5.8252 -5.8252 -5.3068 -5.3068 -3.8043 -3.8043 -3.7379 -3.7379 -3.7265 -3.7265 -3.4669 -3.4669 -2.2940 -2.2940 -2.2565 -2.2565 -1.6733 -1.6733 -1.6733 -1.6733 -0.5216 -0.5216 -0.4935 -0.4935 -0.3326 -0.3326 -0.3087 -0.3087 -0.2002 -0.2002 -0.0454 -0.0454 0.2401 0.2401 0.4131 0.4131 0.4212 0.4212 0.7738 0.7738 1.2225 1.2225 1.2241 1.2241 3.9139 3.9139 5.9051 5.9051 5.9148 5.9148 6.6910 6.6910 6.6911 6.6911 8.4787 8.4787 9.2400 9.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.7421 ev ! total energy = -288.40408206 Ry Harris-Foulkes estimate = -288.40408053 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.24628655 Ry hartree contribution = 82.18644751 Ry xc contribution = -91.05381792 Ry ewald contribution = -167.29042510 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BNCl2.save init_run : 17.03s CPU 36.51s WALL ( 1 calls) electrons : 315.90s CPU 325.13s WALL ( 1 calls) Called by init_run: wfcinit : 9.31s CPU 13.14s WALL ( 1 calls) potinit : 0.62s CPU 2.93s WALL ( 1 calls) Called by electrons: c_bands : 265.02s CPU 270.72s WALL ( 11 calls) sum_band : 42.11s CPU 42.90s WALL ( 11 calls) v_of_rho : 0.31s CPU 1.69s WALL ( 12 calls) v_h : 0.09s CPU 0.15s WALL ( 12 calls) v_xc : 0.22s CPU 1.15s WALL ( 12 calls) newd : 8.41s CPU 8.73s WALL ( 12 calls) mix_rho : 0.41s CPU 1.82s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.71s WALL ( 828 calls) cegterg : 252.83s CPU 258.29s WALL ( 396 calls) Called by sum_band: sum_band:bec : 4.38s CPU 4.42s WALL ( 396 calls) addusdens : 3.08s CPU 3.14s WALL ( 11 calls) Called by *egterg: h_psi : 154.05s CPU 157.07s WALL ( 1465 calls) s_psi : 20.37s CPU 20.44s WALL ( 1465 calls) g_psi : 0.26s CPU 0.24s WALL ( 1033 calls) cdiaghg : 46.23s CPU 50.04s WALL ( 1429 calls) cegterg:over : 17.25s CPU 17.02s WALL ( 1033 calls) cegterg:upda : 4.55s CPU 4.98s WALL ( 1033 calls) cegterg:last : 2.59s CPU 2.69s WALL ( 396 calls) Called by h_psi: h_psi:vloc : 114.27s CPU 115.82s WALL ( 1465 calls) h_psi:vnl : 39.48s CPU 40.85s WALL ( 1465 calls) add_vuspsi : 16.03s CPU 16.37s WALL ( 1465 calls) General routines calbec : 32.34s CPU 33.30s WALL ( 1861 calls) fft : 0.88s CPU 2.60s WALL ( 356 calls) ffts : 0.10s CPU 0.09s WALL ( 92 calls) fftw : 128.91s CPU 130.16s WALL ( 385500 calls) interpolate : 0.34s CPU 0.38s WALL ( 92 calls) Parallel routines fft_scatter : 73.97s CPU 74.48s WALL ( 385948 calls) PWSCF : 5m46.68s CPU 7m17.49s WALL This run was terminated on: 5:12:11 13Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=