Program PWSCF v.5.1.1 starts on 3Nov2015 at 8:43:46 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 4 638 245 40 Max 25 14 5 641 260 46 Sum 1185 633 193 30703 12093 2039 bravais-lattice index = 14 lattice parameter (alat) = 6.7138 a.u. unit-cell volume = 306.5980 (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)= 6.713818 celldm(2)= 1.000225 celldm(3)= 1.012891 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 1.000225 0.000000 ) a(3) = ( 0.000000 0.000000 1.012891 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.999775 -0.000000 ) b(3) = ( 0.000000 0.000000 0.987273 ) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 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 0.1410390), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2820780), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4231169), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428250 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428250 0.1410390), wk = 0.0116618 k( 7) = ( 0.0000000 0.1428250 0.2820780), wk = 0.0116618 k( 8) = ( 0.0000000 0.1428250 0.4231169), wk = 0.0116618 k( 9) = ( 0.0000000 0.2856500 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2856500 0.1410390), wk = 0.0116618 k( 11) = ( 0.0000000 0.2856500 0.2820780), wk = 0.0116618 k( 12) = ( 0.0000000 0.2856500 0.4231169), wk = 0.0116618 k( 13) = ( 0.0000000 0.4284749 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4284749 0.1410390), wk = 0.0116618 k( 15) = ( 0.0000000 0.4284749 0.2820780), wk = 0.0116618 k( 16) = ( 0.0000000 0.4284749 0.4231169), wk = 0.0116618 k( 17) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 -0.0000000 0.1410390), wk = 0.0116618 k( 19) = ( 0.1428571 -0.0000000 0.2820780), wk = 0.0116618 k( 20) = ( 0.1428571 -0.0000000 0.4231169), wk = 0.0116618 k( 21) = ( 0.1428571 0.1428250 -0.0000000), wk = 0.0116618 k( 22) = ( 0.1428571 0.1428250 0.1410390), wk = 0.0233236 k( 23) = ( 0.1428571 0.1428250 0.2820780), wk = 0.0233236 k( 24) = ( 0.1428571 0.1428250 0.4231169), wk = 0.0233236 k( 25) = ( 0.1428571 0.2856500 -0.0000000), wk = 0.0116618 k( 26) = ( 0.1428571 0.2856500 0.1410390), wk = 0.0233236 k( 27) = ( 0.1428571 0.2856500 0.2820780), wk = 0.0233236 k( 28) = ( 0.1428571 0.2856500 0.4231169), wk = 0.0233236 k( 29) = ( 0.1428571 0.4284749 -0.0000000), wk = 0.0116618 k( 30) = ( 0.1428571 0.4284749 0.1410390), wk = 0.0233236 k( 31) = ( 0.1428571 0.4284749 0.2820780), wk = 0.0233236 k( 32) = ( 0.1428571 0.4284749 0.4231169), wk = 0.0233236 k( 33) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0058309 k( 34) = ( 0.2857143 -0.0000000 0.1410390), wk = 0.0116618 k( 35) = ( 0.2857143 -0.0000000 0.2820780), wk = 0.0116618 k( 36) = ( 0.2857143 -0.0000000 0.4231169), wk = 0.0116618 k( 37) = ( 0.2857143 0.1428250 -0.0000000), wk = 0.0116618 k( 38) = ( 0.2857143 0.1428250 0.1410390), wk = 0.0233236 k( 39) = ( 0.2857143 0.1428250 0.2820780), wk = 0.0233236 k( 40) = ( 0.2857143 0.1428250 0.4231169), wk = 0.0233236 k( 41) = ( 0.2857143 0.2856500 -0.0000000), wk = 0.0116618 k( 42) = ( 0.2857143 0.2856500 0.1410390), wk = 0.0233236 k( 43) = ( 0.2857143 0.2856500 0.2820780), wk = 0.0233236 k( 44) = ( 0.2857143 0.2856500 0.4231169), wk = 0.0233236 k( 45) = ( 0.2857143 0.4284749 -0.0000000), wk = 0.0116618 k( 46) = ( 0.2857143 0.4284749 0.1410390), wk = 0.0233236 k( 47) = ( 0.2857143 0.4284749 0.2820780), wk = 0.0233236 k( 48) = ( 0.2857143 0.4284749 0.4231169), wk = 0.0233236 k( 49) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 50) = ( 0.4285714 -0.0000000 0.1410390), wk = 0.0116618 k( 51) = ( 0.4285714 -0.0000000 0.2820780), wk = 0.0116618 k( 52) = ( 0.4285714 -0.0000000 0.4231169), wk = 0.0116618 k( 53) = ( 0.4285714 0.1428250 -0.0000000), wk = 0.0116618 k( 54) = ( 0.4285714 0.1428250 0.1410390), wk = 0.0233236 k( 55) = ( 0.4285714 0.1428250 0.2820780), wk = 0.0233236 k( 56) = ( 0.4285714 0.1428250 0.4231169), wk = 0.0233236 k( 57) = ( 0.4285714 0.2856500 -0.0000000), wk = 0.0116618 k( 58) = ( 0.4285714 0.2856500 0.1410390), wk = 0.0233236 k( 59) = ( 0.4285714 0.2856500 0.2820780), wk = 0.0233236 k( 60) = ( 0.4285714 0.2856500 0.4231169), wk = 0.0233236 k( 61) = ( 0.4285714 0.4284749 -0.0000000), wk = 0.0116618 k( 62) = ( 0.4285714 0.4284749 0.1410390), wk = 0.0233236 k( 63) = ( 0.4285714 0.4284749 0.2820780), wk = 0.0233236 k( 64) = ( 0.4285714 0.4284749 0.4231169), 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: 30703 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12093 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 74, 40) NL pseudopotentials 0.06 Mb ( 37, 112) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 640) G-vector shells 0.00 Mb ( 302) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 74, 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 44.1 secs per-process dynamical memory: 22.3 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 54.1 secs total energy = -103.31789118 Ry Harris-Foulkes estimate = -103.58932415 Ry estimated scf accuracy < 0.82877292 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 1.1 total cpu time spent up to now is 62.9 secs total energy = -103.28696208 Ry Harris-Foulkes estimate = -103.36351065 Ry estimated scf accuracy < 0.20712369 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.47E-04, avg # of iterations = 3.0 total cpu time spent up to now is 70.1 secs total energy = -103.29607032 Ry Harris-Foulkes estimate = -103.31164226 Ry estimated scf accuracy < 0.03742885 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 4.1 total cpu time spent up to now is 79.4 secs total energy = -103.30041585 Ry Harris-Foulkes estimate = -103.30997376 Ry estimated scf accuracy < 0.02152901 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 2.1 total cpu time spent up to now is 86.0 secs total energy = -103.30296026 Ry Harris-Foulkes estimate = -103.30320717 Ry estimated scf accuracy < 0.00094138 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-06, avg # of iterations = 5.0 total cpu time spent up to now is 95.3 secs total energy = -103.30308540 Ry Harris-Foulkes estimate = -103.30308784 Ry estimated scf accuracy < 0.00008430 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 1.6 total cpu time spent up to now is 100.5 secs total energy = -103.30308118 Ry Harris-Foulkes estimate = -103.30308997 Ry estimated scf accuracy < 0.00002201 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.88E-08, avg # of iterations = 2.2 total cpu time spent up to now is 107.2 secs total energy = -103.30308723 Ry Harris-Foulkes estimate = -103.30309036 Ry estimated scf accuracy < 0.00000615 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 113.8 secs total energy = -103.30308903 Ry Harris-Foulkes estimate = -103.30308905 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 120.5 secs total energy = -103.30308924 Ry Harris-Foulkes estimate = -103.30308913 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.82E-11, avg # of iterations = 2.0 total cpu time spent up to now is 127.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1511 PWs) bands (ev): -9.2781 -9.2781 -3.8177 -3.8177 -1.2441 -1.2441 -0.7623 -0.7623 1.1180 1.1180 1.7814 1.7814 3.3393 3.3393 5.0787 5.0787 6.5352 6.5352 6.5885 6.5885 6.7421 6.7421 7.0340 7.0340 8.0413 8.0413 12.8454 12.8454 13.0143 13.0143 13.2316 13.2316 15.2262 15.2262 16.4799 16.4799 17.8355 17.8355 18.1774 18.1774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1410 ( 1487 PWs) bands (ev): -9.1353 -9.1353 -3.7612 -3.7612 -2.6672 -2.6671 0.4047 0.4052 1.2367 1.2367 1.8866 1.8882 3.9082 3.9093 4.8482 4.8483 6.2099 6.2111 6.4459 6.4471 6.7111 6.7122 6.8839 6.8861 7.8363 7.8377 12.3847 12.3849 12.4573 12.4617 12.6718 12.6769 15.9651 15.9655 16.5538 16.5541 18.3101 18.3113 18.8905 18.8910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2821 ( 1494 PWs) bands (ev): -8.7443 -8.7443 -4.1839 -4.1838 -3.6273 -3.6273 1.3573 1.3590 1.5472 1.5472 2.1612 2.1643 4.3058 4.3059 5.0280 5.0308 5.7277 5.7290 5.9474 5.9481 6.0818 6.0844 7.2864 7.2910 7.7589 7.7634 11.1928 11.1928 11.3441 11.3477 11.5676 11.5718 16.8868 16.8869 17.7721 17.7725 18.4934 18.4938 20.5744 20.5747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4231 ( 1494 PWs) bands (ev): -8.2962 -8.2962 -5.2269 -5.2268 -3.5120 -3.5120 1.8660 1.8660 2.0630 2.0666 2.3684 2.3730 3.8764 3.8764 4.6343 4.6365 5.2465 5.2474 5.3751 5.3752 7.4610 7.4612 7.8095 7.8161 7.9909 7.9979 9.6173 9.6173 10.4744 10.4759 10.6079 10.6099 17.3925 17.3925 18.0530 18.0531 20.0058 20.0061 22.0088 22.0099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428-0.0000 ( 1488 PWs) bands (ev): -9.1267 -9.1266 -4.1650 -4.1650 -1.1616 -1.1615 -0.6594 -0.6594 0.2239 0.2241 3.2449 3.2452 3.4876 3.4878 4.8820 4.8827 6.3635 6.3642 6.5165 6.5172 6.6749 6.6758 6.6826 6.6826 7.7984 7.7985 12.3232 12.3249 12.5665 12.5666 12.6541 12.6555 15.5867 15.5870 17.1568 17.1573 18.4858 18.4859 18.6400 18.6403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.1410 ( 1492 PWs) bands (ev): -8.9846 -8.9846 -4.0999 -4.0998 -2.5465 -2.5464 0.2948 0.2953 0.5345 0.5354 3.2240 3.2257 4.0063 4.0083 4.5054 4.5073 6.3351 6.3367 6.3869 6.3885 6.4973 6.4985 6.6216 6.6230 7.8695 7.8705 11.4412 11.4429 12.1263 12.1286 12.7083 12.7098 16.1479 16.1486 17.2795 17.2804 18.5365 18.5375 19.2703 19.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.2821 ( 1503 PWs) bands (ev): -8.5958 -8.5958 -4.0548 -4.0547 -3.9321 -3.9319 0.6730 0.6737 1.4428 1.4443 3.1041 3.1067 3.7758 3.7763 4.9681 4.9706 5.8004 5.8019 6.0645 6.0651 6.5229 6.5253 7.2064 7.2108 7.8275 7.8306 10.2287 10.2299 11.0653 11.0670 12.0095 12.0104 17.2946 17.2946 17.9858 17.9870 19.1003 19.1015 20.1851 20.1866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.4231 ( 1508 PWs) bands (ev): -8.1515 -8.1514 -5.0778 -5.0777 -3.8038 -3.8036 1.0639 1.0646 2.0812 2.0847 2.6924 2.6962 3.4556 3.4570 4.4522 4.4530 6.0058 6.0066 6.3664 6.3679 6.8606 6.8617 7.7216 7.7263 7.8763 7.8825 9.5639 9.5652 10.1931 10.1943 10.7780 10.7789 17.9993 17.9998 18.5992 18.6005 19.9992 20.0000 21.7305 21.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2856-0.0000 ( 1508 PWs) bands (ev): -8.7020 -8.7019 -5.0524 -5.0523 -0.9601 -0.9599 -0.3975 -0.3974 -0.2020 -0.2019 3.9200 3.9209 4.3372 4.3386 4.8182 4.8186 5.5994 5.6001 6.2259 6.2261 6.3423 6.3433 7.0719 7.0728 7.5182 7.5186 11.2682 11.2710 11.3841 11.3842 11.4997 11.5021 16.1889 16.1891 18.2188 18.2188 19.3060 19.3067 20.1298 20.1304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856 0.1410 ( 1504 PWs) bands (ev): -8.5618 -8.5618 -4.9647 -4.9646 -2.2301 -2.2299 -0.1796 -0.1791 0.6700 0.6707 3.6832 3.6843 4.1270 4.1292 4.8366 4.8392 5.8577 5.8602 6.0388 6.0421 6.6322 6.6333 7.1225 7.1241 7.6802 7.6814 10.2238 10.2256 11.0611 11.0634 12.0491 12.0505 16.7323 16.7334 18.6338 18.6366 19.3993 19.3995 19.6927 19.6933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856 0.2821 ( 1515 PWs) bands (ev): -8.1795 -8.1794 -4.7471 -4.7470 -3.6646 -3.6645 -0.1417 -0.1410 1.5995 1.6014 3.0164 3.0179 4.0780 4.0804 4.8116 4.8153 5.8611 5.8628 5.9743 5.9765 6.9581 6.9626 7.4829 7.4841 8.3039 8.3056 9.2111 9.2126 10.1966 10.1983 12.0118 12.0126 17.8069 17.8082 19.2536 19.2564 19.9321 19.9340 20.6207 20.6230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856 0.4231 ( 1518 PWs) bands (ev): -7.7457 -7.7457 -4.6699 -4.6699 -4.5378 -4.5376 -0.2330 -0.2326 2.2161 2.2187 3.0041 3.0072 3.5873 3.5875 4.3848 4.3855 5.8689 5.8704 6.3146 6.3179 7.2109 7.2157 7.5269 7.5290 8.4395 8.4410 9.5576 9.5579 9.7482 9.7485 11.1042 11.1046 18.9401 18.9421 19.8568 19.8578 20.4390 20.4405 21.3642 21.3675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285-0.0000 ( 1504 PWs) bands (ev): -8.1763 -8.1763 -5.9371 -5.9371 -0.7781 -0.7780 -0.2319 -0.2319 -0.1428 -0.1427 3.8258 3.8260 4.6119 4.6124 4.7944 4.7944 5.0369 5.0371 5.4617 5.4619 7.5125 7.5133 7.7089 7.7094 7.8359 7.8360 9.7411 9.7412 10.4327 10.4359 10.5343 10.5373 16.5924 16.5924 18.1155 18.1155 20.9483 20.9487 22.0311 22.0325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.1410 ( 1511 PWs) bands (ev): -8.0384 -8.0384 -5.8332 -5.8331 -1.8955 -1.8954 -0.3518 -0.3513 0.7982 0.7988 3.1895 3.1898 4.2980 4.3009 4.8146 4.8163 5.9084 5.9114 6.0299 6.0305 6.9615 6.9624 7.3855 7.3863 8.3704 8.3715 9.2299 9.2319 10.2649 10.2682 10.8411 10.8434 17.2029 17.2041 18.7512 18.7533 21.0723 21.0757 21.3071 21.3081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.2821 ( 1516 PWs) bands (ev): -7.6631 -7.6631 -5.5675 -5.5674 -3.2353 -3.2352 -0.7724 -0.7718 1.7995 1.8010 2.8020 2.8022 4.2110 4.2149 4.9989 5.0028 5.4099 5.4114 6.0735 6.0739 6.8668 6.8709 8.0654 8.0694 8.7534 8.7549 8.7818 8.7840 10.0191 10.0214 11.1795 11.1808 18.5181 18.5199 19.9870 19.9927 20.7605 20.7613 21.5664 21.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.4231 ( 1518 PWs) bands (ev): -7.2405 -7.2405 -5.3072 -5.3072 -4.1856 -4.1856 -1.2500 -1.2498 2.6518 2.6537 3.1994 3.2001 3.8087 3.8114 4.2634 4.2649 5.6224 5.6252 5.7324 5.7339 6.5599 6.5625 7.5598 7.5616 9.5115 9.5125 9.9157 9.9170 10.0323 10.0330 10.9010 10.9018 19.5483 19.5499 20.4470 20.4489 20.9079 20.9139 21.0909 21.0928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1488 PWs) bands (ev): -9.1057 -9.1057 -4.2992 -4.2991 -1.1481 -1.1478 -0.8168 -0.8166 1.2841 1.2842 1.9145 1.9154 4.0486 4.0494 4.9483 4.9497 6.1729 6.1741 6.1813 6.1830 6.3993 6.4007 7.2545 7.2548 7.9435 7.9439 12.2719 12.2762 12.4406 12.4454 12.8046 12.8046 15.6816 15.6820 17.2156 17.2164 18.0796 18.0817 18.8827 18.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1410 ( 1492 PWs) bands (ev): -8.9642 -8.9642 -4.2519 -4.2517 -2.4410 -2.4409 -0.1152 -0.1148 1.7998 1.8003 2.1067 2.1087 4.2520 4.2541 4.6112 4.6124 5.6966 5.6969 6.5188 6.5211 6.6348 6.6361 7.0073 7.0088 7.8208 7.8222 11.4613 11.4625 11.9273 11.9293 12.8459 12.8463 16.1961 16.1966 17.1831 17.1836 18.7290 18.7310 19.1251 19.1269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2821 ( 1503 PWs) bands (ev): -8.5773 -8.5773 -4.3448 -4.3447 -3.6589 -3.6588 0.3602 0.3610 2.1864 2.1893 2.6162 2.6165 3.7465 3.7490 5.2139 5.2155 5.6088 5.6105 6.1226 6.1252 6.8327 6.8361 6.9329 6.9355 7.7902 7.7944 10.2514 10.2515 10.8714 10.8724 12.1435 12.1443 17.5166 17.5171 17.5779 17.5788 19.0973 19.0986 20.4210 20.4217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4231 ( 1508 PWs) bands (ev): -8.1360 -8.1360 -5.1159 -5.1159 -3.7672 -3.7670 0.7451 0.7458 2.2329 2.2361 2.6572 2.6593 3.5626 3.5661 5.2168 5.2183 5.6888 5.6912 6.2391 6.2394 6.8400 6.8407 7.3700 7.3759 7.9236 7.9301 9.5807 9.5836 10.0798 10.0812 10.9532 10.9540 18.0501 18.0508 18.6664 18.6665 19.5687 19.5714 21.5931 21.5944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428-0.0000 ( 1506 PWs) bands (ev): -8.9557 -8.9557 -4.4811 -4.4809 -1.2315 -1.2313 -1.0262 -1.0258 0.8289 0.8293 3.1718 3.1727 4.1260 4.1274 4.6316 4.6329 5.6910 5.6919 6.2680 6.2692 6.6438 6.6447 7.1398 7.1407 7.8160 7.8162 11.4980 11.4997 11.7985 11.8008 12.9704 12.9712 16.1199 16.1204 17.4019 17.4027 18.7064 18.7080 19.3162 19.3166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.1410 ( 1496 PWs) bands (ev): -8.8150 -8.8149 -4.4238 -4.4237 -2.3913 -2.3912 -0.5791 -0.5789 1.4823 1.4830 3.1567 3.1584 4.2833 4.2856 4.4133 4.4153 5.3994 5.3996 6.3486 6.3500 6.6637 6.6642 7.1586 7.1593 8.0397 8.0407 10.4365 10.4368 12.2371 12.2377 12.5438 12.5444 16.4327 16.4334 17.4341 17.4350 19.0140 19.0151 19.6328 19.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.2821 ( 1512 PWs) bands (ev): -8.4306 -8.4306 -4.3823 -4.3822 -3.6942 -3.6941 -0.0860 -0.0858 2.0444 2.0459 2.7374 2.7386 3.9226 3.9248 4.7862 4.7874 5.4869 5.4885 6.5480 6.5487 6.8691 6.8717 7.2762 7.2776 8.0786 8.0814 9.2454 9.2458 11.5418 11.5438 11.8863 11.8884 17.4732 17.4739 17.9274 17.9281 19.5297 19.5314 20.2564 20.2572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.4231 ( 1513 PWs) bands (ev): -7.9935 -7.9935 -4.9810 -4.9809 -3.9549 -3.9547 0.5403 0.5405 1.9532 1.9545 2.0079 2.0098 3.8430 3.8458 5.2766 5.2777 5.9495 5.9519 6.5024 6.5032 6.8451 6.8470 7.3111 7.3122 8.1446 8.1461 9.2751 9.2759 10.5846 10.5866 10.8581 10.8604 18.3400 18.3408 19.0085 19.0100 19.6556 19.6588 21.4833 21.4851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856-0.0000 ( 1513 PWs) bands (ev): -8.5359 -8.5359 -5.1064 -5.1063 -1.5502 -1.5498 -0.9423 -0.9417 0.8282 0.8286 3.7298 3.7309 4.2474 4.2499 4.9423 4.9429 5.2804 5.2826 6.1131 6.1136 6.7028 6.7040 7.4093 7.4115 7.5906 7.5916 10.1774 10.1789 10.8145 10.8169 12.3152 12.3162 16.8262 16.8269 18.4107 18.4126 19.2527 19.2536 20.4312 20.4317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856 0.1410 ( 1508 PWs) bands (ev): -8.3973 -8.3973 -5.0261 -5.0259 -2.2341 -2.2340 -0.9410 -0.9408 1.2638 1.2644 3.7947 3.7965 3.8363 3.8384 4.4728 4.4735 5.4523 5.4539 6.4839 6.4852 6.9905 6.9920 7.3673 7.3689 8.0219 8.0227 9.1903 9.1906 11.4418 11.4422 12.0511 12.0516 17.0534 17.0544 18.4629 18.4651 19.7244 19.7258 20.0583 20.0586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856 0.2821 ( 1517 PWs) bands (ev): -8.0203 -8.0202 -4.8384 -4.8382 -3.4989 -3.4988 -0.5991 -0.5988 1.3758 1.3768 3.0997 3.1007 3.6210 3.6215 4.3447 4.3459 6.0238 6.0260 6.7153 6.7175 7.3185 7.3209 7.6221 7.6242 8.3271 8.3276 8.6522 8.6537 11.1328 11.1337 11.8177 11.8189 17.8224 17.8235 18.8017 18.8037 20.3140 20.3160 20.7231 20.7241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856 0.4231 ( 1513 PWs) bands (ev): -7.5954 -7.5953 -4.7799 -4.7799 -4.3249 -4.3247 -0.2271 -0.2267 1.2363 1.2376 2.0819 2.0829 4.0053 4.0070 4.6619 4.6631 5.9071 5.9094 6.3317 6.3329 7.4332 7.4364 8.0085 8.0115 8.5900 8.5924 9.4555 9.4564 10.5577 10.5585 11.0806 11.0818 18.9463 18.9477 19.6615 19.6641 20.3233 20.3269 21.2083 21.2110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285-0.0000 ( 1512 PWs) bands (ev): -8.0181 -8.0181 -5.8728 -5.8727 -1.4802 -1.4797 -0.9257 -0.9252 0.9555 0.9559 3.2211 3.2215 4.3710 4.3739 4.7066 4.7089 5.9079 5.9089 6.3414 6.3427 6.6926 6.6950 7.1986 7.1993 8.4426 8.4435 9.0700 9.0724 10.2411 10.2443 11.0951 11.0966 17.2461 17.2470 18.7828 18.7849 20.5384 20.5391 21.8818 21.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.1410 ( 1512 PWs) bands (ev): -7.8822 -7.8822 -5.7742 -5.7741 -2.0224 -2.0222 -0.9136 -0.9134 0.9615 0.9620 3.2513 3.2522 3.6418 3.6433 5.1462 5.1467 5.9315 5.9347 6.2680 6.2705 7.0240 7.0260 7.6788 7.6812 8.0100 8.0104 9.1550 9.1559 10.6412 10.6425 10.9313 10.9323 17.5521 17.5532 19.2377 19.2402 20.5403 20.5410 21.7136 21.7153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.2821 ( 1514 PWs) bands (ev): -7.5139 -7.5138 -5.5261 -5.5260 -3.1334 -3.1333 -0.9057 -0.9053 0.9183 0.9190 2.7660 2.7665 3.8004 3.8005 4.4431 4.4450 5.9335 5.9351 6.4158 6.4177 7.4419 7.4456 7.9425 7.9455 8.6619 8.6638 9.4175 9.4176 10.5889 10.5903 11.1129 11.1148 18.4354 18.4367 19.9002 19.9049 20.8524 20.8550 21.4674 21.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.4231 ( 1519 PWs) bands (ev): -7.1027 -7.1026 -5.2951 -5.2950 -4.0050 -4.0048 -1.1243 -1.1241 1.2880 1.2887 2.2706 2.2714 3.3950 3.3967 4.7843 4.7875 5.4216 5.4235 6.2777 6.2792 7.3473 7.3509 8.3825 8.3874 9.6240 9.6252 10.0046 10.0054 10.4876 10.4887 10.9568 10.9583 19.4710 19.4723 20.2388 20.2415 20.7388 20.7433 21.1988 21.1996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1508 PWs) bands (ev): -8.5946 -8.5946 -5.4227 -5.4226 -0.9059 -0.9051 -0.7513 -0.7507 1.7113 1.7120 2.2696 2.2718 4.5369 4.5401 4.9176 4.9182 5.3517 5.3541 5.5554 5.5570 6.1789 6.1804 7.7900 7.7912 8.0269 8.0291 11.0718 11.0771 11.2108 11.2169 11.6827 11.6827 16.5165 16.5167 18.5747 18.5748 19.0194 19.0207 19.3252 19.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1410 ( 1504 PWs) bands (ev): -8.4573 -8.4572 -5.3413 -5.3411 -1.9607 -1.9605 -0.4957 -0.4952 2.1695 2.1715 2.5336 2.5353 3.7691 3.7722 5.1480 5.1508 5.5896 5.5923 5.7387 5.7420 6.6733 6.6747 7.4713 7.4720 8.0341 8.0365 10.2111 10.2113 10.7076 10.7086 12.2245 12.2250 16.9722 16.9728 18.5651 18.5654 19.2149 19.2158 19.8745 19.8750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2821 ( 1515 PWs) bands (ev): -8.0842 -8.0842 -5.1721 -5.1719 -3.2647 -3.2646 -0.5504 -0.5498 2.1999 2.2039 3.0128 3.0146 3.6304 3.6327 5.3739 5.3746 5.9096 5.9140 6.2154 6.2168 6.4690 6.4699 7.6402 7.6414 7.9294 7.9318 9.4761 9.4774 9.7432 9.7438 12.2217 12.2217 17.7594 17.7604 18.8701 18.8707 20.2286 20.2295 20.8889 20.8894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4231 ( 1518 PWs) bands (ev): -7.6655 -7.6654 -5.1730 -5.1729 -4.0097 -4.0096 -0.7664 -0.7661 2.2298 2.2318 3.0695 3.0714 3.8469 3.8504 5.6808 5.6816 5.7366 5.7375 6.3869 6.3901 6.9735 6.9766 7.2694 7.2704 7.7305 7.7313 8.8088 8.8096 10.2297 10.2306 11.4165 11.4171 18.9344 18.9354 19.5926 19.5933 20.1261 20.1288 20.6964 20.6977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428-0.0000 ( 1513 PWs) bands (ev): -8.4499 -8.4499 -5.4033 -5.4032 -1.3946 -1.3943 -0.9141 -0.9134 1.5687 1.5693 3.0988 3.1007 3.9194 3.9201 4.8068 4.8106 5.3538 5.3571 5.9883 5.9890 6.4915 6.4920 7.8560 7.8568 7.9290 7.9304 10.1014 10.1025 10.6964 10.6980 12.3464 12.3469 17.0700 17.0702 18.6263 18.6271 19.1847 19.1856 19.8803 19.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.1410 ( 1508 PWs) bands (ev): -8.3136 -8.3136 -5.3241 -5.3240 -1.9840 -1.9838 -0.9990 -0.9987 1.9184 1.9191 2.7465 2.7477 4.2327 4.2337 4.6886 4.6906 5.0788 5.0794 6.5576 6.5586 6.6969 6.6983 7.6064 7.6075 8.2851 8.2865 9.1334 9.1337 11.2346 11.2352 12.1922 12.1927 17.2526 17.2530 18.4201 18.4207 19.6073 19.6088 20.0154 20.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.2821 ( 1517 PWs) bands (ev): -7.9440 -7.9440 -5.1547 -5.1545 -3.1920 -3.1919 -0.8154 -0.8150 1.6523 1.6539 2.5502 2.5503 4.2256 4.2276 4.5545 4.5560 5.8978 5.8988 6.8900 6.8917 6.9937 6.9956 7.4962 7.4978 8.0792 8.0801 8.9522 8.9535 10.8262 10.8266 12.0678 12.0679 17.8235 17.8244 18.6554 18.6561 20.3997 20.4012 20.7490 20.7504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.4231 ( 1514 PWs) bands (ev): -7.5311 -7.5310 -5.1196 -5.1194 -3.9596 -3.9595 -0.7075 -0.7072 1.3728 1.3738 2.2465 2.2473 4.1576 4.1598 4.8614 4.8626 6.1047 6.1059 6.8509 6.8513 7.2628 7.2633 7.6250 7.6273 7.9641 7.9669 9.3552 9.3562 10.5152 10.5159 11.4166 11.4174 18.9548 18.9558 19.3766 19.3775 20.2640 20.2668 20.7016 20.7033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856-0.0000 ( 1516 PWs) bands (ev): -8.0477 -8.0477 -5.4797 -5.4796 -2.2669 -2.2667 -1.1139 -1.1132 1.7006 1.7016 3.0878 3.0886 4.2264 4.2278 4.8164 4.8210 5.2399 5.2423 6.3213 6.3228 6.6005 6.6016 7.9816 7.9824 8.3729 8.3750 8.8074 8.8084 9.9870 9.9887 12.4471 12.4476 18.1549 18.1556 18.7117 18.7128 20.2721 20.2724 20.9470 20.9484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856 0.1410 ( 1513 PWs) bands (ev): -7.9146 -7.9146 -5.4024 -5.4022 -2.3144 -2.3141 -1.4186 -1.4181 1.3589 1.3593 3.1392 3.1397 3.7941 3.7951 4.3091 4.3105 5.9595 5.9608 6.6553 6.6565 6.9418 6.9438 7.7471 7.7482 8.3816 8.3827 8.7621 8.7634 10.7705 10.7712 12.2546 12.2551 18.0353 18.0355 18.6068 18.6076 20.4577 20.4605 20.7781 20.7799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856 0.2821 ( 1508 PWs) bands (ev): -7.5556 -7.5555 -5.2243 -5.2241 -3.0323 -3.0321 -1.2971 -1.2969 1.1001 1.1010 1.9364 1.9370 2.9107 2.9112 5.2288 5.2307 5.8878 5.8898 6.8594 6.8597 7.5531 7.5537 8.1138 8.1155 8.7796 8.7811 9.1585 9.1611 11.3292 11.3299 11.8601 11.8606 18.1305 18.1312 18.7778 18.7789 20.7546 20.7574 20.9792 20.9812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856 0.4231 ( 1507 PWs) bands (ev): -7.1600 -7.1599 -5.1087 -5.1086 -3.7803 -3.7801 -0.6893 -0.6892 0.7075 0.7084 0.9175 0.9179 2.8555 2.8564 4.5255 4.5266 6.1772 6.1783 7.4775 7.4780 8.0823 8.0851 8.5478 8.5500 8.9424 8.9449 9.8137 9.8157 11.0124 11.0143 11.5216 11.5236 18.9887 18.9898 19.3837 19.3856 20.4499 20.4531 20.7412 20.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285-0.0000 ( 1517 PWs) bands (ev): -7.5597 -7.5597 -5.8143 -5.8142 -2.5466 -2.5462 -1.4856 -1.4849 1.9425 1.9430 2.8319 2.8321 4.5951 4.5977 4.7742 4.7772 5.2031 5.2044 6.0642 6.0651 7.3051 7.3073 7.8737 7.8761 8.0545 8.0580 8.2662 8.2704 10.4642 10.4655 11.6834 11.6840 18.8144 18.8153 19.7006 19.7032 20.5637 20.5665 21.5247 21.5262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.1410 ( 1521 PWs) bands (ev): -7.4309 -7.4308 -5.7285 -5.7284 -2.5316 -2.5312 -1.5536 -1.5530 1.0097 1.0099 2.9946 2.9957 3.7267 3.7270 4.3601 4.3618 5.9036 5.9047 6.6180 6.6185 7.4407 7.4426 7.7868 7.7886 8.1878 8.1903 9.2591 9.2614 10.6328 10.6341 11.6351 11.6356 18.6133 18.6142 19.7130 19.7160 20.7718 20.7741 21.4743 21.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.2821 ( 1508 PWs) bands (ev): -7.0862 -7.0861 -5.5201 -5.5200 -2.8796 -2.8793 -1.4233 -1.4231 0.3441 0.3448 1.9986 1.9991 2.2584 2.2589 4.5600 4.5612 5.8467 5.8471 7.6369 7.6387 8.0461 8.0469 8.4289 8.4312 9.0586 9.0615 9.8833 9.8850 11.0593 11.0610 11.5698 11.5711 18.5804 18.5811 19.7182 19.7211 21.0231 21.0260 21.2347 21.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.4231 ( 1514 PWs) bands (ev): -6.7131 -6.7130 -5.3417 -5.3416 -3.4736 -3.4734 -0.9197 -0.9194 0.0879 0.0889 0.8307 0.8311 2.0143 2.0157 3.5125 3.5135 6.8159 6.8169 7.6200 7.6219 8.5701 8.5761 8.9874 8.9945 9.9328 9.9335 10.3128 10.3136 11.1395 11.1424 11.5666 11.5698 19.1165 19.1172 19.8401 19.8421 20.3275 20.3305 20.8332 20.8357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1504 PWs) bands (ev): -7.7665 -7.7664 -6.6710 -6.6709 -0.6664 -0.6654 -0.6209 -0.6199 2.2774 2.2797 2.5778 2.5816 4.1909 4.1957 4.4802 4.4825 4.6544 4.6575 4.7046 4.7084 7.8030 7.8030 8.4022 8.4036 8.7115 8.7139 9.8249 9.8269 10.0209 10.0236 10.2402 10.2402 17.2630 17.2632 17.9586 17.9588 20.9501 20.9518 21.1873 21.1902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1410 ( 1511 PWs) bands (ev): -7.6378 -7.6377 -6.5590 -6.5589 -1.3610 -1.3606 -0.8232 -0.8226 2.3672 2.3699 2.5185 2.5203 3.8073 3.8106 4.5306 4.5337 5.4205 5.4232 5.7391 5.7408 7.3093 7.3104 8.0989 8.1014 8.3938 8.3964 9.4010 9.4018 9.7471 9.7478 10.9729 10.9738 17.8431 17.8437 18.5811 18.5816 20.3307 20.3330 21.5167 21.5188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2821 ( 1516 PWs) bands (ev): -7.2937 -7.2936 -6.2722 -6.2720 -2.5076 -2.5074 -1.5390 -1.5386 2.3696 2.3720 2.8371 2.8381 4.0390 4.0411 4.8950 4.8972 5.8953 5.8958 6.5159 6.5182 7.2081 7.2102 7.5412 7.5423 7.7976 7.7976 8.4820 8.4824 10.2515 10.2524 11.4773 11.4779 18.7507 18.7517 19.8539 19.8558 20.0870 20.0897 21.1607 21.1623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4231 ( 1518 PWs) bands (ev): -6.9216 -6.9215 -5.9959 -5.9957 -3.3425 -3.3425 -2.1932 -2.1930 2.6318 2.6330 3.1267 3.1270 4.4847 4.4871 5.3402 5.3435 5.4000 5.4021 6.0364 6.0379 6.5360 6.5361 7.5350 7.5357 8.3047 8.3049 8.4845 8.4848 10.9031 10.9037 11.4299 11.4299 18.9920 18.9925 19.6771 19.6772 21.0008 21.0023 21.3678 21.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428-0.0000 ( 1512 PWs) bands (ev): -7.6343 -7.6342 -6.5692 -6.5691 -1.1549 -1.1543 -0.9072 -0.9064 2.2615 2.2635 2.8025 2.8050 3.5300 3.5317 3.9967 3.9994 5.6089 5.6104 6.0814 6.0820 7.0809 7.0815 8.0106 8.0116 8.8440 8.8480 8.9973 9.0012 9.8994 9.8997 11.0563 11.0566 17.8790 17.8792 18.5923 18.5927 20.5427 20.5440 21.4754 21.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.1410 ( 1512 PWs) bands (ev): -7.5073 -7.5072 -6.4600 -6.4599 -1.4747 -1.4744 -1.1313 -1.1310 1.8282 1.8292 2.0983 2.0992 4.4329 4.4340 4.6584 4.6602 5.8187 5.8198 6.2980 6.2992 6.6279 6.6283 7.3567 7.3569 8.9491 8.9501 9.1993 9.2007 10.2664 10.2667 11.0571 11.0577 18.1845 18.1849 18.9769 18.9775 20.1863 20.1883 21.5257 21.5282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.2821 ( 1514 PWs) bands (ev): -7.1687 -7.1686 -6.1816 -6.1815 -2.4394 -2.4393 -1.5625 -1.5622 1.4520 1.4532 1.9664 1.9672 4.6505 4.6511 5.0239 5.0247 5.8603 5.8615 6.2114 6.2127 7.1669 7.1674 7.4512 7.4518 8.6642 8.6647 9.3334 9.3341 10.4714 10.4720 11.4458 11.4463 18.7851 18.7859 19.7462 19.7472 20.0149 20.0164 21.0978 21.0992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 0.4231 ( 1518 PWs) bands (ev): -6.8053 -6.8052 -5.9157 -5.9155 -3.2225 -3.2224 -2.0766 -2.0764 1.6009 1.6014 2.1834 2.1836 3.9319 3.9326 4.6806 4.6816 5.8195 5.8207 6.5840 6.5845 7.7645 7.7649 8.1091 8.1094 8.6056 8.6062 8.9252 8.9256 11.0302 11.0306 11.4898 11.4900 19.0126 19.0131 19.6681 19.6681 20.6307 20.6318 21.2430 21.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856-0.0000 ( 1517 PWs) bands (ev): -7.2761 -7.2760 -6.3263 -6.3262 -2.1531 -2.1527 -1.5998 -1.5993 2.4442 2.4462 3.2558 3.2573 3.2975 3.2989 4.1016 4.1039 6.0014 6.0021 6.5465 6.5485 7.0580 7.0591 7.5212 7.5233 8.2329 8.2345 8.4358 8.4380 10.4126 10.4127 11.6822 11.6825 19.1112 19.1125 19.9725 19.9751 20.2283 20.2287 21.4769 21.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856 0.1410 ( 1521 PWs) bands (ev): -7.1544 -7.1543 -6.2256 -6.2255 -2.1093 -2.1089 -1.6763 -1.6757 1.3519 1.3523 2.0194 2.0198 4.4150 4.4155 4.8343 4.8356 5.6512 5.6518 6.0384 6.0389 7.3361 7.3365 7.6058 7.6067 8.7461 8.7473 9.2607 9.2615 10.5784 10.5787 11.6272 11.6275 19.0703 19.0713 19.8430 19.8432 20.0732 20.0756 21.3844 21.3865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856 0.2821 ( 1508 PWs) bands (ev): -6.8332 -6.8331 -5.9727 -5.9725 -2.3664 -2.3661 -1.7535 -1.7532 0.6447 0.6455 0.9734 0.9740 3.2776 3.2779 4.2754 4.2759 6.6175 6.6175 7.1334 7.1341 7.6819 7.6829 8.0547 8.0553 9.5752 9.5773 9.7901 9.7930 11.0499 11.0507 11.6271 11.6275 19.0197 19.0200 19.5024 19.5030 20.2411 20.2422 20.8730 20.8741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2856 0.4231 ( 1513 PWs) bands (ev): -6.4968 -6.4966 -5.7370 -5.7369 -2.9165 -2.9164 -1.7954 -1.7952 0.4494 0.4498 0.8331 0.8332 2.4090 2.4095 3.2365 3.2370 7.2796 7.2797 7.9557 7.9559 8.3682 8.3692 8.6242 8.6253 9.5916 9.5924 9.9887 9.9900 11.3967 11.3981 11.7556 11.7568 18.9992 18.9994 19.5035 19.5039 20.1947 20.1949 20.8757 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 = 0.4286 0.4285-0.0000 ( 1520 PWs) bands (ev): -6.8685 -6.8684 -6.1492 -6.1491 -2.8280 -2.8276 -2.2901 -2.2896 2.8780 2.8791 3.2842 3.2851 3.8966 3.8978 4.2413 4.2429 5.2554 5.2578 5.7565 5.7586 7.0086 7.0099 7.3233 7.3254 8.4998 8.5027 8.7231 8.7253 11.1942 11.1943 11.7450 11.7452 19.8730 19.8747 20.5161 20.5215 20.6771 20.6808 21.3284 21.3313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.1410 ( 1513 PWs) bands (ev): -6.7546 -6.7545 -6.0580 -6.0579 -2.7094 -2.7090 -2.2157 -2.2151 1.4127 1.4129 2.3431 2.3433 3.6879 3.6887 4.6017 4.6034 5.3453 5.3459 6.1064 6.1069 7.8584 7.8597 8.2925 8.2937 8.7317 8.7344 8.9127 8.9155 11.2849 11.2853 11.7815 11.7817 19.8412 19.8426 20.1207 20.1220 20.6069 20.6084 21.1972 21.2003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.2821 ( 1503 PWs) bands (ev): -6.4588 -6.4587 -5.8328 -5.8327 -2.5163 -2.5159 -1.9910 -1.9906 0.2594 0.2599 0.9615 0.9619 2.2830 2.2834 3.2588 3.2593 6.9298 6.9306 7.6721 7.6727 8.5919 8.5931 8.7980 8.7998 9.5253 9.5268 9.9493 9.9508 11.5408 11.5421 11.9207 11.9216 19.2696 19.2697 19.7896 19.7906 20.4248 20.4263 20.6891 20.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4285 0.4231 ( 1519 PWs) bands (ev): -6.1592 -6.1590 -5.6281 -5.6280 -2.6268 -2.6265 -1.5746 -1.5743 -0.1532 -0.1525 0.1329 0.1332 1.4217 1.4226 2.1654 2.1661 7.9905 7.9922 8.3095 8.3114 9.0110 9.0146 9.1851 9.1891 10.3381 10.3388 10.5125 10.5141 11.8225 11.8252 12.1219 12.1245 18.8757 18.8761 19.2700 19.2704 20.1536 20.1550 20.4719 20.4731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 14.2185 ev ! total energy = -103.30308935 Ry Harris-Foulkes estimate = -103.30308925 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 26.05515046 Ry hartree contribution = 11.14009731 Ry xc contribution = -36.61642163 Ry ewald contribution = -103.88191548 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BC2N.save init_run : 4.40s CPU 16.25s WALL ( 1 calls) electrons : 79.63s CPU 83.30s WALL ( 1 calls) Called by init_run: wfcinit : 2.84s CPU 4.94s WALL ( 1 calls) potinit : 0.22s CPU 1.47s WALL ( 1 calls) Called by electrons: c_bands : 69.58s CPU 71.42s WALL ( 11 calls) sum_band : 8.94s CPU 9.42s WALL ( 11 calls) v_of_rho : 0.19s CPU 1.06s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.18s CPU 0.65s WALL ( 12 calls) newd : 0.55s CPU 0.69s WALL ( 12 calls) mix_rho : 0.41s CPU 1.20s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.17s WALL ( 1472 calls) cegterg : 67.78s CPU 69.21s WALL ( 704 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.83s WALL ( 704 calls) addusdens : 0.13s CPU 0.14s WALL ( 11 calls) Called by *egterg: h_psi : 37.07s CPU 39.09s WALL ( 2538 calls) s_psi : 2.71s CPU 2.84s WALL ( 2538 calls) g_psi : 0.02s CPU 0.06s WALL ( 1770 calls) cdiaghg : 18.08s CPU 18.68s WALL ( 2474 calls) cegterg:over : 5.57s CPU 5.07s WALL ( 1770 calls) cegterg:upda : 0.18s CPU 0.56s WALL ( 1770 calls) cegterg:last : 0.08s CPU 0.27s WALL ( 704 calls) Called by h_psi: h_psi:vloc : 28.28s CPU 29.24s WALL ( 2538 calls) h_psi:vnl : 8.78s CPU 9.79s WALL ( 2538 calls) add_vuspsi : 1.37s CPU 2.25s WALL ( 2538 calls) General routines calbec : 9.97s CPU 9.82s WALL ( 3242 calls) fft : 0.85s CPU 1.45s WALL ( 356 calls) ffts : 0.03s CPU 0.11s WALL ( 92 calls) fftw : 32.47s CPU 33.15s WALL ( 366316 calls) interpolate : 0.07s CPU 0.16s WALL ( 92 calls) Parallel routines fft_scatter : 23.52s CPU 24.25s WALL ( 366764 calls) PWSCF : 1m32.56s CPU 2m12.95s WALL This run was terminated on: 8:45:57 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=