Program PWSCF v.5.1.1 starts on 28Oct2015 at 7:26:40 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 24 13 4 644 243 40 Max 25 14 5 649 261 46 Sum 1185 641 193 31031 12197 2055 bravais-lattice index = 14 lattice parameter (alat) = 6.7350 a.u. unit-cell volume = 310.0466 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 6.734983 celldm(2)= 1.001122 celldm(3)= 1.013749 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.001122 0.000000 ) a(3) = ( 0.000000 0.000000 1.013749 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.998879 -0.000000 ) b(3) = ( 0.000000 0.000000 0.986438 ) PseudoPot. # 1 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. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5005612 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5005612 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 -E -1 Cartesian axes number of k points= 64 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1409197), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2818394), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4227591), wk = 0.0058309 k( 5) = ( 0.0000000 0.1426970 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1426970 0.1409197), wk = 0.0116618 k( 7) = ( 0.0000000 0.1426970 0.2818394), wk = 0.0116618 k( 8) = ( 0.0000000 0.1426970 0.4227591), wk = 0.0116618 k( 9) = ( 0.0000000 0.2853940 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2853940 0.1409197), wk = 0.0116618 k( 11) = ( 0.0000000 0.2853940 0.2818394), wk = 0.0116618 k( 12) = ( 0.0000000 0.2853940 0.4227591), wk = 0.0116618 k( 13) = ( 0.0000000 0.4280910 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4280910 0.1409197), wk = 0.0116618 k( 15) = ( 0.0000000 0.4280910 0.2818394), wk = 0.0116618 k( 16) = ( 0.0000000 0.4280910 0.4227591), wk = 0.0116618 k( 17) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 -0.0000000 0.1409197), wk = 0.0116618 k( 19) = ( 0.1428571 -0.0000000 0.2818394), wk = 0.0116618 k( 20) = ( 0.1428571 -0.0000000 0.4227591), wk = 0.0116618 k( 21) = ( 0.1428571 0.1426970 -0.0000000), wk = 0.0116618 k( 22) = ( 0.1428571 0.1426970 0.1409197), wk = 0.0233236 k( 23) = ( 0.1428571 0.1426970 0.2818394), wk = 0.0233236 k( 24) = ( 0.1428571 0.1426970 0.4227591), wk = 0.0233236 k( 25) = ( 0.1428571 0.2853940 -0.0000000), wk = 0.0116618 k( 26) = ( 0.1428571 0.2853940 0.1409197), wk = 0.0233236 k( 27) = ( 0.1428571 0.2853940 0.2818394), wk = 0.0233236 k( 28) = ( 0.1428571 0.2853940 0.4227591), wk = 0.0233236 k( 29) = ( 0.1428571 0.4280910 -0.0000000), wk = 0.0116618 k( 30) = ( 0.1428571 0.4280910 0.1409197), wk = 0.0233236 k( 31) = ( 0.1428571 0.4280910 0.2818394), wk = 0.0233236 k( 32) = ( 0.1428571 0.4280910 0.4227591), wk = 0.0233236 k( 33) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0058309 k( 34) = ( 0.2857143 -0.0000000 0.1409197), wk = 0.0116618 k( 35) = ( 0.2857143 -0.0000000 0.2818394), wk = 0.0116618 k( 36) = ( 0.2857143 -0.0000000 0.4227591), wk = 0.0116618 k( 37) = ( 0.2857143 0.1426970 -0.0000000), wk = 0.0116618 k( 38) = ( 0.2857143 0.1426970 0.1409197), wk = 0.0233236 k( 39) = ( 0.2857143 0.1426970 0.2818394), wk = 0.0233236 k( 40) = ( 0.2857143 0.1426970 0.4227591), wk = 0.0233236 k( 41) = ( 0.2857143 0.2853940 -0.0000000), wk = 0.0116618 k( 42) = ( 0.2857143 0.2853940 0.1409197), wk = 0.0233236 k( 43) = ( 0.2857143 0.2853940 0.2818394), wk = 0.0233236 k( 44) = ( 0.2857143 0.2853940 0.4227591), wk = 0.0233236 k( 45) = ( 0.2857143 0.4280910 -0.0000000), wk = 0.0116618 k( 46) = ( 0.2857143 0.4280910 0.1409197), wk = 0.0233236 k( 47) = ( 0.2857143 0.4280910 0.2818394), wk = 0.0233236 k( 48) = ( 0.2857143 0.4280910 0.4227591), wk = 0.0233236 k( 49) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 50) = ( 0.4285714 -0.0000000 0.1409197), wk = 0.0116618 k( 51) = ( 0.4285714 -0.0000000 0.2818394), wk = 0.0116618 k( 52) = ( 0.4285714 -0.0000000 0.4227591), wk = 0.0116618 k( 53) = ( 0.4285714 0.1426970 -0.0000000), wk = 0.0116618 k( 54) = ( 0.4285714 0.1426970 0.1409197), wk = 0.0233236 k( 55) = ( 0.4285714 0.1426970 0.2818394), wk = 0.0233236 k( 56) = ( 0.4285714 0.1426970 0.4227591), wk = 0.0233236 k( 57) = ( 0.4285714 0.2853940 -0.0000000), wk = 0.0116618 k( 58) = ( 0.4285714 0.2853940 0.1409197), wk = 0.0233236 k( 59) = ( 0.4285714 0.2853940 0.2818394), wk = 0.0233236 k( 60) = ( 0.4285714 0.2853940 0.4227591), wk = 0.0233236 k( 61) = ( 0.4285714 0.4280910 -0.0000000), wk = 0.0116618 k( 62) = ( 0.4285714 0.4280910 0.1409197), wk = 0.0233236 k( 63) = ( 0.4285714 0.4280910 0.2818394), wk = 0.0233236 k( 64) = ( 0.4285714 0.4280910 0.4227591), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0116618 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0116618 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 12) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0116618 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0116618 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0116618 k( 16) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 17) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0116618 k( 19) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0116618 k( 20) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0116618 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0116618 k( 22) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 23) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0233236 k( 24) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0233236 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0116618 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0233236 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0233236 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0233236 k( 29) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0116618 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0233236 k( 31) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0233236 k( 32) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0233236 k( 33) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0058309 k( 34) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0116618 k( 35) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0116618 k( 36) = ( 0.2857143 -0.0000000 0.4285714), wk = 0.0116618 k( 37) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0116618 k( 38) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0233236 k( 39) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0233236 k( 40) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0233236 k( 41) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0116618 k( 42) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0233236 k( 43) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 44) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0233236 k( 45) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0116618 k( 46) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0233236 k( 47) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0233236 k( 48) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0233236 k( 49) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 50) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0116618 k( 51) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0116618 k( 52) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0116618 k( 53) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0116618 k( 54) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0233236 k( 55) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0233236 k( 56) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0233236 k( 57) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0116618 k( 58) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0233236 k( 59) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0233236 k( 60) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0233236 k( 61) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0116618 k( 62) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0233236 k( 63) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0233236 k( 64) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 31031 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12197 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 70, 40) NL pseudopotentials 0.06 Mb ( 35, 112) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 649) G-vector shells 0.00 Mb ( 337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 70, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 31.99926, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 46.4 secs per-process dynamical memory: 22.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 56.4 secs total energy = -103.30683137 Ry Harris-Foulkes estimate = -103.58705133 Ry estimated scf accuracy < 0.84488404 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 1.3 total cpu time spent up to now is 63.2 secs total energy = -103.28869714 Ry Harris-Foulkes estimate = -103.35850715 Ry estimated scf accuracy < 0.20065127 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 3.1 total cpu time spent up to now is 69.9 secs total energy = -103.29488831 Ry Harris-Foulkes estimate = -103.30974924 Ry estimated scf accuracy < 0.03966056 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 4.0 total cpu time spent up to now is 78.3 secs total energy = -103.29935446 Ry Harris-Foulkes estimate = -103.30322115 Ry estimated scf accuracy < 0.00853503 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 2.6 total cpu time spent up to now is 85.0 secs total energy = -103.30078962 Ry Harris-Foulkes estimate = -103.30071943 Ry estimated scf accuracy < 0.00035001 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 4.7 total cpu time spent up to now is 96.5 secs total energy = -103.30080552 Ry Harris-Foulkes estimate = -103.30081300 Ry estimated scf accuracy < 0.00007407 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 2.0 total cpu time spent up to now is 102.7 secs total energy = -103.30081699 Ry Harris-Foulkes estimate = -103.30081635 Ry estimated scf accuracy < 0.00000329 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 2.2 total cpu time spent up to now is 109.7 secs total energy = -103.30081814 Ry Harris-Foulkes estimate = -103.30081772 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.51E-10, avg # of iterations = 2.0 total cpu time spent up to now is 115.3 secs total energy = -103.30081837 Ry Harris-Foulkes estimate = -103.30081815 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 2.8 total cpu time spent up to now is 122.8 secs total energy = -103.30081849 Ry Harris-Foulkes estimate = -103.30081841 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 2.1 total cpu time spent up to now is 130.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1527 PWs) bands (ev): -9.3142 -9.3142 -4.1333 -4.1333 -1.0680 -1.0680 -0.5974 -0.5974 1.0356 1.0356 1.3445 1.3445 3.1852 3.1852 4.9915 4.9915 6.2932 6.2932 6.4655 6.4655 6.7747 6.7747 6.8875 6.8875 7.9160 7.9160 12.7006 12.7006 12.7224 12.7224 13.0130 13.0130 15.4748 15.4748 15.9413 15.9413 17.0055 17.0055 17.9234 17.9234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1409 ( 1503 PWs) bands (ev): -9.1631 -9.1631 -4.4879 -4.4878 -1.0009 -1.0008 -0.4931 -0.4931 0.0890 0.0893 2.8802 2.8806 3.3252 3.3252 4.7732 4.7736 5.9468 5.9476 6.3550 6.3554 6.5448 6.5458 6.9255 6.9261 7.7656 7.7660 12.1810 12.1814 12.2516 12.2516 12.4439 12.4440 15.8258 15.8259 16.6327 16.6331 17.6345 17.6346 18.3340 18.3343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2818 ( 1524 PWs) bands (ev): -8.7335 -8.7335 -5.3786 -5.3785 -0.8436 -0.8436 -0.2711 -0.2708 -0.2255 -0.2255 3.7325 3.7328 4.2000 4.2000 4.4860 4.4864 5.2724 5.2735 5.9548 5.9549 6.1496 6.1509 7.3425 7.3439 7.7029 7.7037 11.0537 11.0537 11.0850 11.0864 11.2905 11.2915 16.3946 16.3947 18.0600 18.0601 18.8355 18.8360 19.2344 19.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4228 ( 1522 PWs) bands (ev): -8.1736 -8.1736 -6.2880 -6.2880 -0.7030 -0.7030 -0.2633 -0.2632 0.0395 0.0395 3.6783 3.6786 4.3557 4.3560 4.5499 4.5502 4.8332 4.8333 5.2322 5.2323 7.4834 7.4836 7.8535 7.8546 8.0063 8.0070 9.3930 9.3931 10.1731 10.1755 10.2813 10.2834 16.7731 16.7731 18.0894 18.0894 20.3661 20.3666 21.1176 21.1190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1427-0.0000 ( 1512 PWs) bands (ev): -9.1446 -9.1446 -4.5452 -4.5450 -0.9886 -0.9883 -0.8040 -0.8038 1.3143 1.3144 1.4821 1.4828 3.8661 3.8669 4.8699 4.8713 5.9500 5.9518 6.0828 6.0846 6.4099 6.4109 7.0986 7.0996 7.8121 7.8122 12.0814 12.0893 12.1866 12.1954 12.5827 12.5827 15.8106 15.8108 16.6687 16.6695 17.5585 17.5608 18.4458 18.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1427 0.1409 ( 1524 PWs) bands (ev): -8.9951 -8.9951 -4.7508 -4.7506 -1.2456 -1.2455 -0.8971 -0.8967 0.8558 0.8561 2.8341 2.8348 3.9402 3.9417 4.4619 4.4632 5.5075 5.5086 6.3933 6.3938 6.5292 6.5310 6.9926 6.9946 7.6866 7.6873 11.2420 11.2436 11.6469 11.6493 12.7049 12.7056 16.2820 16.2825 16.8113 16.8122 18.2956 18.2976 18.8426 18.8437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1427 0.2818 ( 1513 PWs) bands (ev): -8.5709 -8.5709 -5.4111 -5.4110 -1.5682 -1.5680 -0.8469 -0.8463 0.9186 0.9190 3.5904 3.5917 4.0655 4.0681 4.5926 4.5928 5.1244 5.1271 6.0978 6.0986 6.6578 6.6593 7.2070 7.2092 7.7065 7.7071 9.9222 9.9234 10.6202 10.6225 12.0352 12.0361 17.0288 17.0293 17.8077 17.8090 19.0953 19.0960 19.9975 19.9980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1427 0.4228 ( 1521 PWs) bands (ev): -8.0203 -8.0202 -6.2137 -6.2136 -1.4560 -1.4556 -0.9222 -0.9217 1.0659 1.0663 3.1489 3.1493 4.2136 4.2165 4.5631 4.5658 5.5833 5.5839 6.1491 6.1496 6.7142 6.7161 7.3746 7.3755 8.3932 8.3947 8.7867 8.7884 9.9557 9.9588 10.8068 10.8081 17.4307 17.4315 18.7094 18.7119 19.8041 19.8048 21.1959 21.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2854-0.0000 ( 1524 PWs) bands (ev): -8.6426 -8.6425 -5.5723 -5.5722 -0.8676 -0.8671 -0.8028 -0.8021 1.8060 1.8071 1.8650 1.8667 4.4863 4.4891 4.8524 4.8524 5.1995 5.2026 5.2939 5.2965 6.1692 6.1704 7.6399 7.6407 7.8641 7.8644 10.8655 10.8707 10.9883 10.9945 11.4572 11.4573 16.3992 16.3992 18.2327 18.2328 18.4471 18.4484 19.1067 19.1097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2854 0.1409 ( 1524 PWs) bands (ev): -8.4988 -8.4988 -5.5700 -5.5698 -1.5378 -1.5376 -0.8493 -0.8486 1.6306 1.6313 2.8688 2.8701 3.7465 3.7467 4.8088 4.8134 5.2292 5.2334 6.0265 6.0275 6.2552 6.2553 7.5754 7.5784 7.8372 7.8387 9.8786 9.8794 10.5200 10.5216 12.0794 12.0799 16.9220 16.9225 18.1187 18.1198 18.8493 18.8501 19.7712 19.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2854 0.2818 ( 1538 PWs) bands (ev): -8.0944 -8.0943 -5.6994 -5.6992 -2.3709 -2.3707 -1.1527 -1.1521 1.7937 1.7949 3.1169 3.1180 4.1221 4.1238 4.7114 4.7157 5.2395 5.2422 6.2219 6.2226 6.5388 6.5399 7.5712 7.5724 8.2579 8.2599 8.6045 8.6055 9.7439 9.7455 12.1570 12.1575 17.8088 17.8098 18.4703 18.4713 20.0312 20.0316 20.6074 20.6083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2854 0.4228 ( 1532 PWs) bands (ev): -7.5794 -7.5794 -6.1021 -6.1020 -2.5750 -2.5747 -1.6365 -1.6360 2.0602 2.0608 2.9725 2.9728 4.4570 4.4596 4.6670 4.6700 5.3809 5.3821 6.1763 6.1771 7.0062 7.0084 7.5531 7.5535 7.7630 7.7648 8.1067 8.1087 10.1582 10.1594 11.3826 11.3831 18.9587 18.9614 18.9996 19.0013 20.3004 20.3046 20.7865 20.7894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4281-0.0000 ( 1514 PWs) bands (ev): -7.8314 -7.8313 -6.7656 -6.7655 -0.7253 -0.7244 -0.6669 -0.6659 2.3072 2.3102 2.3252 2.3287 4.1121 4.1166 4.2889 4.2932 4.6085 4.6111 4.6116 4.6138 7.6606 7.6606 8.2838 8.2848 8.5000 8.5021 9.6129 9.6134 9.8149 9.8164 10.0102 10.0103 17.0148 17.0149 17.6511 17.6512 20.3267 20.3286 20.6754 20.6782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4281 0.1409 ( 1529 PWs) bands (ev): -7.7016 -7.7015 -6.6703 -6.6702 -1.3110 -1.3106 -0.9726 -0.9719 2.2651 2.2671 2.7173 2.7191 3.5423 3.5447 4.1126 4.1157 5.3984 5.4001 5.7892 5.7899 6.9422 6.9425 7.8495 7.8506 8.6180 8.6217 8.8606 8.8642 9.6667 9.6672 10.8040 10.8041 17.6057 17.6060 18.2700 18.2704 19.9169 19.9185 20.9230 20.9243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4281 0.2818 ( 1539 PWs) bands (ev): -7.3471 -7.3470 -6.4484 -6.4483 -2.3297 -2.3295 -1.7581 -1.7577 2.5126 2.5146 3.2870 3.2887 3.4828 3.4847 4.2711 4.2739 5.8771 5.8780 6.4336 6.4360 6.7920 6.7931 7.2594 7.2605 7.8543 7.8566 8.2361 8.2381 10.1562 10.1564 11.4080 11.4082 18.6384 18.6394 19.5636 19.5662 19.8386 19.8394 20.8327 20.8353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4281 0.4228 ( 1534 PWs) bands (ev): -6.9306 -6.9305 -6.3093 -6.3092 -2.9724 -2.9720 -2.4966 -2.4962 3.0035 3.0047 3.5194 3.5205 4.0257 4.0272 4.4446 4.4471 5.1293 5.1319 5.6181 5.6201 6.9214 6.9225 7.1962 7.1981 8.0412 8.0437 8.2066 8.2080 10.9049 10.9052 11.4541 11.4543 19.1019 19.1026 19.7753 19.7781 20.5453 20.5461 21.0167 21.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 1508 PWs) bands (ev): -9.1728 -9.1728 -4.0774 -4.0774 -2.4823 -2.4823 0.4886 0.4895 1.1608 1.1608 1.4617 1.4636 3.8069 3.8079 4.7871 4.7874 6.3861 6.3883 6.4334 6.4338 6.4358 6.4368 6.5476 6.5487 7.5804 7.5812 12.1589 12.1618 12.2599 12.2602 12.4428 12.4460 15.9883 15.9887 16.2124 16.2125 17.5347 17.5360 18.6887 18.6887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1409 ( 1524 PWs) bands (ev): -9.0225 -9.0225 -4.4222 -4.4221 -2.3642 -2.3641 0.1620 0.1622 0.6156 0.6162 2.8831 2.8847 3.8757 3.8772 4.4245 4.4258 6.1310 6.1337 6.2274 6.2301 6.4359 6.4371 6.6106 6.6126 7.7117 7.7124 11.2153 11.2165 11.9068 11.9089 12.4865 12.4884 16.2639 16.2640 16.8054 16.8061 17.9507 17.9522 18.9330 18.9336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.2818 ( 1515 PWs) bands (ev): -8.5951 -8.5950 -5.2900 -5.2899 -2.0517 -2.0516 -0.2782 -0.2778 0.7528 0.7536 3.5779 3.5786 3.8828 3.8839 4.5815 4.5843 5.5540 5.5570 5.8000 5.8036 6.7206 6.7227 7.1668 7.1697 7.6962 7.6974 9.9699 9.9714 10.8346 10.8367 11.8046 11.8062 16.9071 16.9079 18.2817 18.2846 18.8788 18.8800 19.3607 19.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.4228 ( 1523 PWs) bands (ev): -8.0378 -8.0377 -6.1832 -6.1832 -1.7164 -1.7163 -0.4192 -0.4186 0.8526 0.8535 3.1112 3.1115 4.0039 4.0063 4.4609 4.4617 5.7790 5.7805 5.8674 5.8689 7.0978 7.0993 7.5512 7.5524 8.2700 8.2716 8.9555 8.9569 9.9794 9.9826 10.5626 10.5650 17.3951 17.3962 18.7079 18.7104 20.3811 20.3842 20.7394 20.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1427-0.0000 ( 1512 PWs) bands (ev): -9.0046 -9.0046 -4.4912 -4.4910 -2.2962 -2.2961 -0.1565 -0.1561 1.5102 1.5112 2.0302 2.0313 4.1074 4.1092 4.5993 4.6006 5.6793 5.6799 6.0754 6.0773 6.5896 6.5913 6.9264 6.9292 7.6652 7.6658 11.2803 11.2818 11.6306 11.6328 12.6705 12.6705 16.3443 16.3446 16.6653 16.6655 18.1119 18.1136 18.7783 18.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1427 0.1409 ( 1520 PWs) bands (ev): -8.8559 -8.8559 -4.6893 -4.6891 -2.2497 -2.2496 -0.6521 -0.6519 1.4697 1.4704 2.9002 2.9018 4.0693 4.0713 4.3577 4.3590 5.2809 5.2810 6.2469 6.2480 6.5654 6.5661 7.0135 7.0147 7.9061 7.9067 10.2125 10.2126 12.0344 12.0353 12.3059 12.3065 16.5386 16.5390 16.9052 16.9057 18.6008 18.6023 19.1827 19.1835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1427 0.2818 ( 1523 PWs) bands (ev): -8.4342 -8.4342 -5.3289 -5.3288 -2.1074 -2.1072 -0.9756 -0.9754 1.2543 1.2548 3.5680 3.5692 3.8066 3.8082 4.3117 4.3129 5.2756 5.2771 6.3570 6.3586 6.9753 6.9768 7.1216 7.1221 8.0658 8.0664 8.9407 8.9410 11.2505 11.2509 11.7639 11.7645 17.2113 17.2120 17.8481 17.8497 19.5078 19.5099 19.7156 19.7161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1427 0.4228 ( 1529 PWs) bands (ev): -7.8868 -7.8867 -6.1137 -6.1137 -1.9076 -1.9074 -0.9252 -0.9250 0.9058 0.9063 3.0350 3.0359 3.6774 3.6789 5.1603 5.1615 5.6745 5.6780 6.1025 6.1057 6.8422 6.8436 7.5206 7.5224 8.2338 8.2345 8.8692 8.8701 10.3742 10.3756 10.6384 10.6395 17.7300 17.7310 19.0697 19.0732 19.8837 19.8848 21.1371 21.1381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2854-0.0000 ( 1529 PWs) bands (ev): -8.5069 -8.5069 -5.4911 -5.4909 -1.8526 -1.8524 -0.5828 -0.5823 1.8480 1.8502 2.5253 2.5266 3.7324 3.7352 4.9572 4.9607 5.3827 5.3834 5.4422 5.4459 6.7453 6.7472 7.4098 7.4115 7.8436 7.8449 10.0096 10.0098 10.4384 10.4393 12.0432 12.0439 16.9326 16.9330 18.2226 18.2231 18.8565 18.8568 19.5334 19.5342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2854 0.1409 ( 1526 PWs) bands (ev): -8.3644 -8.3643 -5.4912 -5.4911 -1.9263 -1.9262 -1.0833 -1.0830 1.8194 1.8202 2.6716 2.6728 4.0927 4.0942 4.5255 4.5271 4.9362 4.9366 6.3414 6.3422 6.7409 6.7424 7.4127 7.4148 8.1469 8.1476 8.9107 8.9112 11.0241 11.0248 11.9592 11.9597 17.1562 17.1566 18.0232 18.0242 19.2569 19.2584 19.7534 19.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2854 0.2818 ( 1534 PWs) bands (ev): -7.9635 -7.9635 -5.6219 -5.6217 -2.3587 -2.3584 -1.4259 -1.4254 1.2778 1.2782 3.1780 3.1787 3.6865 3.6870 4.3449 4.3458 5.7188 5.7205 6.5853 6.5862 6.9304 6.9323 7.4549 7.4560 8.0701 8.0705 8.6675 8.6676 10.5593 10.5600 11.9724 11.9728 17.8330 17.8341 18.2466 18.2474 20.1288 20.1314 20.4360 20.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2854 0.4228 ( 1526 PWs) bands (ev): -7.4538 -7.4537 -6.0145 -6.0144 -2.5402 -2.5398 -1.6369 -1.6364 1.0080 1.0083 2.8534 2.8544 3.8755 3.8758 4.4958 4.4977 5.7193 5.7208 6.6359 6.6366 7.1304 7.1324 7.6258 7.6280 7.9621 7.9645 9.0744 9.0761 10.3473 10.3486 11.3424 11.3428 18.7406 18.7412 19.0106 19.0128 20.4337 20.4377 20.7624 20.7652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4281-0.0000 ( 1533 PWs) bands (ev): -7.7048 -7.7048 -6.6560 -6.6559 -1.3045 -1.3042 -0.8541 -0.8536 2.1777 2.1808 2.4433 2.4455 3.5226 3.5263 4.1461 4.1492 5.4590 5.4612 5.7586 5.7603 7.2301 7.2318 7.9508 7.9533 8.2305 8.2331 9.1643 9.1651 9.5265 9.5274 10.7779 10.7788 17.6313 17.6317 18.2854 18.2858 20.0963 20.0989 20.8743 20.8766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4281 0.1409 ( 1526 PWs) bands (ev): -7.5769 -7.5768 -6.5637 -6.5636 -1.4942 -1.4939 -1.1974 -1.1971 1.7247 1.7255 2.0416 2.0425 4.3206 4.3222 4.5153 4.5170 5.6622 5.6634 6.1071 6.1092 6.5947 6.5957 7.1941 7.1946 8.7951 8.7956 9.0007 9.0010 10.0421 10.0425 10.8218 10.8223 17.9386 17.9390 18.6626 18.6631 19.8186 19.8206 20.9824 20.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4281 0.2818 ( 1529 PWs) bands (ev): -7.2284 -7.2283 -6.3508 -6.3507 -2.2505 -2.2501 -1.7831 -1.7826 1.3673 1.3678 2.0972 2.0976 4.3381 4.3386 4.8205 4.8217 5.7126 5.7134 6.0109 6.0111 7.0173 7.0181 7.2774 7.2779 8.5106 8.5118 9.1151 9.1154 10.3194 10.3196 11.3536 11.3538 18.6322 18.6331 19.4761 19.4771 19.7446 19.7459 20.8068 20.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4281 0.4228 ( 1537 PWs) bands (ev): -6.8210 -6.8209 -6.2211 -6.2210 -2.8373 -2.8370 -2.3894 -2.3889 1.5407 1.5408 2.5089 2.5091 3.5250 3.5255 4.4278 4.4291 5.5653 5.5657 6.3133 6.3136 7.7222 7.7240 7.9065 7.9070 8.3285 8.3301 8.6298 8.6305 11.0011 11.0016 11.4931 11.4933 19.0847 19.0855 19.7192 19.7213 20.2067 20.2075 20.9229 20.9272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 1526 PWs) bands (ev): -8.7890 -8.7890 -4.0013 -4.0012 -3.9451 -3.9451 1.3131 1.3157 1.4894 1.4895 1.7748 1.7784 4.2733 4.2737 5.0692 5.0716 5.7344 5.7348 6.0074 6.0084 6.0102 6.0112 6.8221 6.8256 7.2763 7.2797 11.0770 11.0790 11.0859 11.0860 11.3180 11.3208 16.3123 16.3125 17.8406 17.8411 18.0149 18.0149 19.9773 19.9781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1409 ( 1526 PWs) bands (ev): -8.6411 -8.6411 -4.2661 -4.2660 -3.8592 -3.8591 0.5246 0.5253 1.4229 1.4249 2.8113 2.8140 3.7618 3.7626 4.9282 4.9307 5.8639 5.8653 6.0759 6.0773 6.2871 6.2901 6.8784 6.8823 7.4704 7.4725 10.0199 10.0209 10.8396 10.8409 11.8139 11.8149 16.8343 16.8348 17.9302 17.9320 18.5622 18.5636 19.9238 19.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.2818 ( 1536 PWs) bands (ev): -8.2211 -8.2211 -5.0702 -5.0701 -3.4748 -3.4748 -0.2592 -0.2585 1.5555 1.5580 2.9337 2.9362 3.9634 3.9654 4.6031 4.6073 5.6548 5.6574 6.0189 6.0197 6.8300 6.8338 7.3300 7.3306 8.1077 8.1091 9.0121 9.0135 9.9420 9.9435 11.8004 11.8013 17.6790 17.6800 18.8788 18.8811 19.5694 19.5720 20.2026 20.2049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.4228 ( 1532 PWs) bands (ev): -7.6723 -7.6723 -5.9159 -5.9158 -3.0181 -3.0180 -0.9003 -0.8998 1.7505 1.7524 2.7881 2.7886 3.9214 3.9248 4.7008 4.7034 5.3435 5.3443 6.2354 6.2361 6.7106 6.7143 7.9415 7.9452 8.5622 8.5642 8.7232 8.7247 9.6834 9.6857 10.9123 10.9136 18.5897 18.5910 19.7328 19.7390 20.3756 20.3773 21.0938 21.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1427-0.0000 ( 1527 PWs) bands (ev): -8.6251 -8.6251 -4.4398 -4.4397 -3.6611 -3.6611 0.3213 0.3222 1.7985 1.8010 2.5867 2.5868 3.7032 3.7054 5.1807 5.1816 5.5244 5.5262 5.9511 5.9541 6.4296 6.4331 7.0599 7.0608 7.4112 7.4144 10.0668 10.0671 10.5923 10.5930 11.9873 11.9876 16.9463 16.9468 17.7828 17.7836 18.4683 18.4703 20.1962 20.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1427 0.1409 ( 1524 PWs) bands (ev): -8.4793 -8.4793 -4.5758 -4.5756 -3.6113 -3.6112 -0.1759 -0.1758 1.9241 1.9258 2.6245 2.6260 3.8000 3.8024 4.5658 4.5667 5.4529 5.4537 6.4310 6.4319 6.7326 6.7347 7.1770 7.1777 7.7598 7.7618 9.0300 9.0305 11.2818 11.2828 11.7328 11.7338 17.1186 17.1191 17.8504 17.8513 18.9556 18.9575 20.0082 20.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1427 0.2818 ( 1535 PWs) bands (ev): -8.0660 -8.0660 -5.1314 -5.1312 -3.3321 -3.3320 -0.6829 -0.6826 1.2792 1.2804 3.0014 3.0026 3.5685 3.5689 4.1517 4.1532 5.9257 5.9278 6.5847 6.5869 7.1083 7.1098 7.5330 7.5341 8.1678 8.1684 8.4470 8.4482 10.8930 10.8938 11.6020 11.6032 17.7147 17.7154 18.4100 18.4113 19.9422 19.9452 20.3157 20.3170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1427 0.4228 ( 1527 PWs) bands (ev): -7.5289 -7.5289 -5.8617 -5.8617 -2.9373 -2.9372 -0.9921 -0.9916 0.8203 0.8212 2.5000 2.5005 3.9406 3.9411 4.4340 4.4357 5.6852 5.6874 6.0850 6.0874 7.3796 7.3822 7.9841 7.9865 8.5740 8.5758 9.1619 9.1627 10.3138 10.3151 10.8508 10.8525 18.5450 18.5460 19.3982 19.4024 20.5154 20.5186 20.9811 20.9824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2854-0.0000 ( 1534 PWs) bands (ev): -8.1420 -8.1420 -5.3110 -5.3108 -3.1540 -3.1539 -0.5452 -0.5445 1.9497 1.9537 2.8863 2.8887 3.4070 3.4090 5.0975 5.0987 5.4433 5.4470 6.1793 6.1806 6.3944 6.3967 7.6513 7.6539 7.9267 7.9270 9.2244 9.2264 9.5145 9.5156 12.0686 12.0688 17.9303 17.9311 18.3634 18.3639 19.6626 19.6641 20.5929 20.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2854 0.1409 ( 1532 PWs) bands (ev): -8.0034 -8.0033 -5.3137 -5.3135 -3.0811 -3.0810 -0.8669 -0.8665 1.5610 1.5627 2.4161 2.4164 3.9975 3.9985 4.1853 4.1864 5.8748 5.8763 6.6601 6.6630 6.8223 6.8246 7.3396 7.3412 8.1920 8.1925 8.6884 8.6893 10.5848 10.5851 11.8929 11.8931 17.9154 17.9159 18.1541 18.1550 19.9288 19.9304 20.4427 20.4434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2854 0.2818 ( 1521 PWs) bands (ev): -7.6145 -7.6145 -5.4393 -5.4391 -2.9228 -2.9226 -1.3606 -1.3604 0.9694 0.9700 1.9532 1.9538 2.6868 2.6873 5.1030 5.1045 5.7294 5.7315 6.7402 6.7406 7.4051 7.4057 7.9777 7.9785 8.6034 8.6041 9.0104 9.0120 11.1235 11.1242 11.6016 11.6022 18.0545 18.0552 18.3315 18.3323 20.3896 20.3921 20.6258 20.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2854 0.4228 ( 1530 PWs) bands (ev): -7.1217 -7.1216 -5.8004 -5.8003 -2.7719 -2.7716 -1.4526 -1.4524 0.1901 0.1906 1.7830 1.7834 2.3995 2.3998 4.3266 4.3277 5.9795 5.9799 7.3097 7.3112 7.9193 7.9204 8.3057 8.3063 8.9940 8.9962 9.6637 9.6654 10.8043 10.8058 11.2933 11.2946 18.6596 18.6604 19.0612 19.0636 20.4003 20.4027 20.7873 20.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4281-0.0000 ( 1544 PWs) bands (ev): -7.3697 -7.3696 -6.3768 -6.3767 -2.3916 -2.3914 -1.4599 -1.4595 2.1634 2.1662 2.6579 2.6593 3.6185 3.6209 4.4354 4.4376 5.6394 5.6399 6.4043 6.4063 7.0120 7.0132 7.5916 7.5923 8.0281 8.0287 8.2827 8.2829 10.0386 10.0395 11.2971 11.2977 18.7919 18.7928 19.6252 19.6281 19.7655 19.7700 20.8511 20.8527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4281 0.1409 ( 1531 PWs) bands (ev): -7.2479 -7.2478 -6.2937 -6.2935 -2.3371 -2.3369 -1.5183 -1.5180 1.2834 1.2846 1.7577 1.7585 4.4368 4.4379 4.7268 4.7275 5.5070 5.5085 5.8616 5.8635 7.3028 7.3032 7.5176 7.5181 8.6170 8.6173 9.1362 9.1367 10.2395 10.2401 11.2494 11.2500 18.7702 18.7709 19.4071 19.4075 19.7381 19.7395 20.8097 20.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4281 0.2818 ( 1531 PWs) bands (ev): -6.9187 -6.9186 -6.1077 -6.1076 -2.3296 -2.3294 -1.7857 -1.7854 0.5475 0.5481 0.9192 0.9197 3.0914 3.0917 4.0949 4.0954 6.4795 6.4799 6.9878 6.9884 7.5774 7.5779 7.9487 7.9494 9.4383 9.4398 9.6146 9.6169 10.8052 10.8059 11.3674 11.3677 18.8360 18.8362 19.1097 19.1099 19.9291 19.9302 20.5248 20.5257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4281 0.4228 ( 1524 PWs) bands (ev): -6.5402 -6.5401 -6.0044 -6.0043 -2.5527 -2.5523 -2.0673 -2.0669 0.2550 0.2554 1.0743 1.0746 2.0787 2.0790 3.0398 3.0402 7.1449 7.1456 7.8106 7.8114 8.1605 8.1615 8.4356 8.4368 9.3877 9.3886 9.7814 9.7823 11.2688 11.2700 11.6378 11.6387 18.9394 18.9401 19.3159 19.3164 19.8706 19.8722 20.5208 20.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 1510 PWs) bands (ev): -8.3598 -8.3598 -5.0328 -5.0328 -3.8315 -3.8315 1.8292 1.8293 1.8569 1.8598 2.1028 2.1063 3.8580 3.8582 4.7666 4.7682 5.0843 5.0853 5.4010 5.4012 7.2899 7.2942 7.4543 7.4549 7.4780 7.4819 9.5227 9.5228 10.2398 10.2405 10.3839 10.3850 16.8257 16.8258 17.4248 17.4250 20.1812 20.1812 21.5732 21.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1409 ( 1531 PWs) bands (ev): -8.2161 -8.2161 -4.8819 -4.8819 -4.1250 -4.1249 0.9286 0.9295 1.8781 1.8816 2.5296 2.5330 3.5078 3.5093 4.6177 4.6184 5.9554 5.9564 6.2352 6.2366 6.4964 6.4981 7.2488 7.2522 7.6751 7.6800 9.3729 9.3745 9.9869 9.9881 10.6117 10.6124 17.4161 17.4166 17.9863 17.9871 20.0776 20.0788 21.6035 21.6053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.2818 ( 1541 PWs) bands (ev): -7.8079 -7.8078 -4.8657 -4.8655 -4.4573 -4.4573 -0.3702 -0.3698 2.0199 2.0222 2.9175 2.9204 3.6972 3.6978 4.4423 4.4432 5.6909 5.6927 5.9875 5.9906 7.0138 7.0180 7.3534 7.3551 8.1905 8.1921 9.2139 9.2142 9.6574 9.6578 10.9573 10.9577 18.5073 18.5095 19.2937 19.2951 20.1785 20.1803 21.1261 21.1287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.4228 ( 1530 PWs) bands (ev): -7.2722 -7.2722 -5.6551 -5.6550 -3.9405 -3.9405 -1.4127 -1.4125 2.4953 2.4971 3.1942 3.1949 3.6937 3.6963 4.3692 4.3711 5.2347 5.2360 5.7494 5.7502 6.2923 6.2948 7.4138 7.4154 9.4137 9.4147 9.6943 9.6947 9.7725 9.7729 10.6895 10.6901 19.2767 19.2785 20.1173 20.1182 20.4597 20.4658 20.8644 20.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1427-0.0000 ( 1533 PWs) bands (ev): -8.2029 -8.2028 -4.9543 -4.9543 -4.0209 -4.0207 0.7811 0.7820 2.0184 2.0225 2.4183 2.4211 3.3951 3.3980 5.0343 5.0352 5.8156 5.8176 6.2332 6.2343 6.6253 6.6267 6.8925 6.8961 7.6988 7.7034 9.3857 9.3887 9.8599 9.8617 10.8049 10.8053 17.4732 17.4736 18.0302 18.0303 19.7843 19.7873 21.6118 21.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1427 0.1409 ( 1526 PWs) bands (ev): -8.0616 -8.0616 -4.8440 -4.8440 -4.1907 -4.1905 0.4854 0.4855 1.7907 1.7921 1.9470 1.9493 3.6264 3.6296 5.1047 5.1052 5.8942 5.8957 6.3514 6.3526 6.8207 6.8221 7.1369 7.1382 7.6610 7.6623 9.1189 9.1193 10.4270 10.4282 10.6488 10.6502 17.7447 17.7454 18.4531 18.4540 19.7644 19.7674 21.4522 21.4542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1427 0.2818 ( 1528 PWs) bands (ev): -7.6618 -7.6617 -4.9790 -4.9789 -4.2279 -4.2278 -0.3485 -0.3480 1.1126 1.1139 2.1408 2.1420 3.7982 3.7998 4.4238 4.4241 5.8285 5.8309 6.3142 6.3158 7.2580 7.2604 7.7477 7.7496 8.3595 8.3616 9.2771 9.2777 10.3331 10.3335 10.9062 10.9070 18.4523 18.4538 19.3509 19.3530 20.0024 20.0064 21.0176 21.0196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1427 0.4228 ( 1536 PWs) bands (ev): -7.1408 -7.1407 -5.6235 -5.6234 -3.7732 -3.7731 -1.2804 -1.2801 1.2228 1.2235 2.2001 2.2008 3.3026 3.3041 4.6304 4.6332 5.2651 5.2674 6.1329 6.1345 7.2587 7.2621 8.2408 8.2452 9.4723 9.4734 9.7785 9.7791 10.2444 10.2451 10.7356 10.7366 19.2289 19.2303 19.8589 19.8607 20.3838 20.3886 20.7378 20.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2854-0.0000 ( 1540 PWs) bands (ev): -7.7426 -7.7425 -5.2338 -5.2337 -3.9754 -3.9753 -0.6506 -0.6502 2.0179 2.0202 2.8065 2.8085 3.5602 3.5633 5.3403 5.3415 5.4107 5.4117 5.9554 5.9583 6.8590 6.8624 7.3692 7.3694 7.9038 7.9041 8.5720 8.5726 10.0689 10.0696 11.2810 11.2812 18.9142 18.9147 19.1417 19.1440 19.5886 19.5934 20.8495 20.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2854 0.1409 ( 1530 PWs) bands (ev): -7.6101 -7.6100 -5.2163 -5.2161 -3.9003 -3.9001 -0.6183 -0.6179 1.1930 1.1940 2.0785 2.0794 3.8886 3.8906 4.4445 4.4451 5.8679 5.8685 6.5214 6.5217 7.2554 7.2565 7.4948 7.4959 8.0955 8.0965 9.1495 9.1503 10.3200 10.3204 11.2473 11.2478 18.6840 18.6850 19.1536 19.1552 19.7854 19.7891 20.8098 20.8115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2854 0.2818 ( 1528 PWs) bands (ev): -7.2400 -7.2399 -5.2978 -5.2976 -3.6507 -3.6506 -0.6989 -0.6988 0.6458 0.6470 0.8018 0.8027 2.5781 2.5788 4.3512 4.3521 5.8208 5.8223 7.5563 7.5571 7.9556 7.9571 8.3901 8.3913 8.7872 8.7899 9.6148 9.6163 10.8359 10.8375 11.2552 11.2569 18.5918 18.5923 19.2098 19.2114 20.1316 20.1348 20.6268 20.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2854 0.4228 ( 1523 PWs) bands (ev): -6.7727 -6.7726 -5.6106 -5.6105 -3.2792 -3.2789 -1.0113 -1.0110 -0.0173 -0.0163 0.8147 0.8151 1.8555 1.8568 3.2826 3.2835 6.7150 6.7155 7.4717 7.4732 8.4812 8.4860 8.9171 8.9227 9.7491 9.7497 10.0898 10.0907 10.9338 10.9365 11.2750 11.2780 18.9347 18.9360 19.4000 19.4029 20.0612 20.0626 20.3558 20.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4281-0.0000 ( 1548 PWs) bands (ev): -7.0160 -7.0159 -6.1092 -6.1090 -3.2050 -3.2049 -2.0510 -2.0508 2.4020 2.4033 2.9195 2.9196 4.0277 4.0297 4.8356 4.8370 5.0606 5.0610 5.7880 5.7891 6.3211 6.3212 7.3089 7.3094 8.5799 8.5802 8.7656 8.7661 10.7075 10.7080 11.2526 11.2528 19.1857 19.1862 19.8608 19.8615 20.4040 20.4063 20.7607 20.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4281 0.1409 ( 1538 PWs) bands (ev): -6.9033 -6.9032 -6.0373 -6.0371 -3.0844 -3.0843 -1.9389 -1.9387 1.3560 1.3566 1.9490 1.9492 3.6960 3.6963 4.4862 4.4870 5.3185 5.3199 6.0874 6.0880 7.5687 7.5689 8.1968 8.1972 8.7920 8.7933 8.9340 8.9352 10.8223 10.8227 11.2974 11.2976 19.1803 19.1807 19.7595 19.7601 20.0809 20.0827 20.6781 20.6785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4281 0.2818 ( 1528 PWs) bands (ev): -6.6025 -6.6023 -5.8830 -5.8828 -2.7767 -2.7765 -1.6805 -1.6802 0.2766 0.2771 0.6234 0.6235 2.1994 2.1997 3.0539 3.0542 6.8244 6.8249 7.5307 7.5308 8.5816 8.5823 8.7360 8.7369 9.4653 9.4664 9.7985 9.7998 11.1684 11.1697 11.5091 11.5101 18.9788 18.9794 19.3080 19.3087 19.9225 19.9229 20.3245 20.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4281 0.4228 ( 1535 PWs) bands (ev): -6.2635 -6.2633 -5.8087 -5.8086 -2.4891 -2.4887 -1.5113 -1.5110 -0.2977 -0.2971 0.0597 0.0599 1.2240 1.2249 1.9492 1.9498 7.8346 7.8353 8.1366 8.1376 8.9404 8.9426 9.1365 9.1389 10.1757 10.1767 10.3269 10.3285 11.5705 11.5731 11.8403 11.8426 18.6544 18.6551 18.9782 18.9793 19.7743 19.7748 20.0559 20.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8952 ev ! total energy = -103.30081859 Ry Harris-Foulkes estimate = -103.30081849 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 25.85978278 Ry hartree contribution = 11.03424349 Ry xc contribution = -36.53537887 Ry ewald contribution = -103.65946599 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BC2N.save init_run : 7.76s CPU 20.60s WALL ( 1 calls) electrons : 81.27s CPU 84.17s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 5.00s WALL ( 1 calls) potinit : 0.16s CPU 1.55s WALL ( 1 calls) Called by electrons: c_bands : 70.61s CPU 71.48s WALL ( 11 calls) sum_band : 8.54s CPU 8.96s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.90s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.48s WALL ( 12 calls) newd : 0.38s CPU 0.77s WALL ( 12 calls) mix_rho : 1.51s CPU 2.54s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.25s WALL ( 1472 calls) cegterg : 68.28s CPU 68.71s WALL ( 704 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.83s WALL ( 704 calls) addusdens : 0.14s CPU 0.14s WALL ( 11 calls) Called by *egterg: h_psi : 37.21s CPU 39.28s WALL ( 2648 calls) s_psi : 2.61s CPU 2.66s WALL ( 2648 calls) g_psi : 0.03s CPU 0.06s WALL ( 1880 calls) cdiaghg : 18.15s CPU 17.96s WALL ( 2584 calls) cegterg:over : 5.26s CPU 4.71s WALL ( 1880 calls) cegterg:upda : 0.15s CPU 0.51s WALL ( 1880 calls) cegterg:last : 0.07s CPU 0.25s WALL ( 704 calls) Called by h_psi: h_psi:vloc : 29.22s CPU 30.18s WALL ( 2648 calls) h_psi:vnl : 7.97s CPU 9.05s WALL ( 2648 calls) add_vuspsi : 1.27s CPU 2.16s WALL ( 2648 calls) General routines calbec : 9.04s CPU 8.90s WALL ( 3352 calls) fft : 1.49s CPU 2.77s WALL ( 356 calls) ffts : 0.04s CPU 0.10s WALL ( 92 calls) fftw : 33.08s CPU 33.85s WALL ( 358432 calls) interpolate : 0.08s CPU 0.16s WALL ( 92 calls) Parallel routines fft_scatter : 25.51s CPU 26.30s WALL ( 358880 calls) PWSCF : 1m35.71s CPU 2m15.83s WALL This run was terminated on: 7:28:55 28Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=