Program PWSCF v.5.4.0 starts on 12Feb2017 at 1:50:28 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 24 7 1630 685 113 Max 45 25 8 1636 705 116 Sum 1571 887 269 58767 25009 4099 bravais-lattice index = 14 lattice parameter (alat) = 7.7901 a.u. unit-cell volume = 594.0476 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.790117 celldm(2)= 1.000000 celldm(3)= 1.257559 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.039496 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.039496 0.999220 0.000000 ) a(3) = ( 0.000000 0.000000 1.257559 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.039526 -0.000000 ) b(2) = ( 0.000000 1.000781 -0.000000 ) b(3) = ( 0.000000 0.000000 0.795192 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/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 H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6287793 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1590383), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3180766), wk = 0.0111111 k( 4) = ( 0.0000000 0.1667968 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1667968 0.1590383), wk = 0.0222222 k( 6) = ( 0.0000000 0.1667968 0.3180766), wk = 0.0222222 k( 7) = ( 0.0000000 0.3335936 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3335936 0.1590383), wk = 0.0222222 k( 9) = ( 0.0000000 0.3335936 0.3180766), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5003904 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5003904 0.1590383), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5003904 0.3180766), wk = 0.0111111 k( 13) = ( 0.1666667 0.0065877 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.0065877 0.1590383), wk = 0.0222222 k( 15) = ( 0.1666667 0.0065877 0.3180766), wk = 0.0222222 k( 16) = ( 0.1666667 0.1733846 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1733846 0.1590383), wk = 0.0222222 k( 18) = ( 0.1666667 0.1733846 0.3180766), wk = 0.0222222 k( 19) = ( 0.1666667 0.3401814 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3401814 0.1590383), wk = 0.0222222 k( 21) = ( 0.1666667 0.3401814 0.3180766), wk = 0.0222222 k( 22) = ( 0.1666667 -0.4938027 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.4938027 0.1590383), wk = 0.0222222 k( 24) = ( 0.1666667 -0.4938027 0.3180766), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3270059 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3270059 0.1590383), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3270059 0.3180766), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1602091 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1602091 0.1590383), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1602091 0.3180766), wk = 0.0222222 k( 31) = ( 0.3333333 0.0131755 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.0131755 0.1590383), wk = 0.0222222 k( 33) = ( 0.3333333 0.0131755 0.3180766), wk = 0.0222222 k( 34) = ( 0.3333333 0.1799723 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1799723 0.1590383), wk = 0.0222222 k( 36) = ( 0.3333333 0.1799723 0.3180766), wk = 0.0222222 k( 37) = ( 0.3333333 0.3467691 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3467691 0.1590383), wk = 0.0222222 k( 39) = ( 0.3333333 0.3467691 0.3180766), wk = 0.0222222 k( 40) = ( 0.3333333 -0.4872149 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.4872149 0.1590383), wk = 0.0222222 k( 42) = ( 0.3333333 -0.4872149 0.3180766), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3204181 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3204181 0.1590383), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3204181 0.3180766), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1536213 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1536213 0.1590383), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1536213 0.3180766), wk = 0.0222222 k( 49) = ( -0.5000000 -0.0197632 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.0197632 0.1590383), wk = 0.0111111 k( 51) = ( -0.5000000 -0.0197632 0.3180766), wk = 0.0111111 k( 52) = ( -0.5000000 0.1470336 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1470336 0.1590383), wk = 0.0222222 k( 54) = ( -0.5000000 0.1470336 0.3180766), wk = 0.0222222 k( 55) = ( -0.5000000 0.3138304 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3138304 0.1590383), wk = 0.0222222 k( 57) = ( -0.5000000 0.3138304 0.3180766), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5201537 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5201537 0.1590383), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5201537 0.3180766), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 58767 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 25009 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 186, 36) NL pseudopotentials 0.11 Mb ( 93, 80) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1636) G-vector shells 0.01 Mb ( 840) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 186, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.09 Mb ( 80, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 27.99931, renormalised to 28.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 9.8 secs total energy = -67.39535229 Ry Harris-Foulkes estimate = -68.30802028 Ry estimated scf accuracy < 1.57643116 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-03, avg # of iterations = 2.1 total cpu time spent up to now is 15.2 secs total energy = -67.68659278 Ry Harris-Foulkes estimate = -67.90485326 Ry estimated scf accuracy < 0.38257975 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 2.2 total cpu time spent up to now is 20.6 secs total energy = -67.77464792 Ry Harris-Foulkes estimate = -67.78592843 Ry estimated scf accuracy < 0.02296238 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-05, avg # of iterations = 4.2 total cpu time spent up to now is 27.4 secs total energy = -67.77939485 Ry Harris-Foulkes estimate = -67.78085946 Ry estimated scf accuracy < 0.00293813 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 2.8 total cpu time spent up to now is 32.9 secs total energy = -67.78003571 Ry Harris-Foulkes estimate = -67.78003670 Ry estimated scf accuracy < 0.00004286 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 2.3 total cpu time spent up to now is 38.4 secs total energy = -67.78004757 Ry Harris-Foulkes estimate = -67.78004657 Ry estimated scf accuracy < 0.00000137 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 43.4 secs total energy = -67.78004793 Ry Harris-Foulkes estimate = -67.78004780 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 48.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3159 PWs) bands (ev): -16.9197 -16.9197 -16.4623 -16.4623 -6.9614 -6.9614 -6.4486 -6.4486 -6.2195 -6.2195 -6.1541 -6.1541 -5.9373 -5.9373 -5.8329 -5.8329 -3.6907 -3.6907 -2.0346 -2.0346 -1.2763 -1.2763 -1.2396 -1.2396 0.1264 0.1264 0.3364 0.3364 7.9027 7.9027 8.0811 8.0811 8.5240 8.5240 9.0680 9.0680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1590 ( 3139 PWs) bands (ev): -16.8763 -16.8763 -16.5060 -16.5060 -6.9906 -6.9906 -6.5146 -6.5146 -6.2098 -6.2098 -6.1565 -6.1565 -6.0272 -6.0272 -5.8330 -5.8330 -3.4291 -3.4291 -2.1129 -2.1129 -1.1400 -1.1400 -1.0597 -1.0597 -0.0454 -0.0454 0.3228 0.3228 7.6978 7.6978 8.0325 8.0325 8.3549 8.3549 8.8042 8.8042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3181 ( 3125 PWs) bands (ev): -16.7623 -16.7623 -16.6206 -16.6206 -6.9623 -6.9623 -6.7641 -6.7641 -6.1875 -6.1875 -6.1670 -6.1670 -6.0060 -6.0060 -5.8929 -5.8929 -2.9077 -2.9077 -2.4213 -2.4213 -0.8550 -0.8550 -0.4631 -0.4631 -0.4430 -0.4430 0.1086 0.1086 7.5335 7.5335 7.9854 7.9854 8.0149 8.0149 8.0908 8.0908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1668-0.0000 ( 3135 PWs) bands (ev): -16.8798 -16.8798 -16.4676 -16.4676 -7.0423 -7.0420 -6.8537 -6.8530 -6.2566 -6.2552 -6.1334 -6.1301 -5.9575 -5.9551 -5.5081 -5.5022 -3.5662 -3.5634 -1.9918 -1.9900 -1.3041 -1.3040 -1.1793 -1.1788 0.0738 0.0742 0.2007 0.2012 7.5406 7.5406 8.1241 8.1244 8.6833 8.6842 9.7173 9.7175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1668 0.1590 ( 3151 PWs) bands (ev): -16.8401 -16.8401 -16.5063 -16.5063 -7.1337 -7.1333 -6.8611 -6.8603 -6.2602 -6.2579 -6.1421 -6.1379 -5.9332 -5.9312 -5.5875 -5.5832 -3.3220 -3.3201 -2.0758 -2.0746 -1.1512 -1.1501 -1.0466 -1.0455 -0.0566 -0.0561 0.1911 0.1916 7.5227 7.5229 7.8869 7.8874 8.6138 8.6142 9.5967 9.5980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1668 0.3181 ( 3134 PWs) bands (ev): -16.7362 -16.7362 -16.6085 -16.6085 -7.1694 -7.1688 -7.0318 -7.0310 -6.2006 -6.1974 -6.1454 -6.1416 -5.8639 -5.8633 -5.7362 -5.7344 -2.8422 -2.8415 -2.3853 -2.3850 -0.8380 -0.8377 -0.6220 -0.6214 -0.3205 -0.3200 0.0243 0.0246 7.4787 7.4790 7.6703 7.6706 8.3659 8.3664 8.7040 8.7047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3336-0.0000 ( 3146 PWs) bands (ev): -16.7872 -16.7871 -16.4900 -16.4900 -7.6560 -7.6558 -6.6452 -6.6425 -6.3587 -6.3528 -6.1198 -6.1196 -5.9223 -5.9223 -5.5293 -5.5242 -3.0573 -3.0534 -2.0909 -2.0874 -1.1916 -1.1915 -1.1552 -1.1546 -0.2652 -0.2651 0.0654 0.0659 7.5339 7.5345 8.4484 8.4493 8.8653 8.8656 9.5895 9.5915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3336 0.1590 ( 3138 PWs) bands (ev): -16.7570 -16.7570 -16.5162 -16.5162 -7.6641 -7.6639 -6.9402 -6.9398 -6.2407 -6.2388 -6.0991 -6.0964 -5.8561 -5.8553 -5.4986 -5.4948 -2.9531 -2.9500 -2.1590 -2.1564 -1.2348 -1.2342 -0.8867 -0.8857 -0.2476 -0.2470 0.0130 0.0139 7.7315 7.7323 8.1938 8.1943 8.8247 8.8253 9.4524 9.4542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3336 0.3181 ( 3121 PWs) bands (ev): -16.6795 -16.6795 -16.5873 -16.5873 -7.5992 -7.5988 -7.3488 -7.3484 -6.1342 -6.1311 -6.0905 -6.0872 -5.6960 -5.6950 -5.5410 -5.5391 -2.7200 -2.7186 -2.4191 -2.4184 -0.9287 -0.9285 -0.6578 -0.6571 -0.2754 -0.2746 -0.0723 -0.0714 7.8598 7.8600 8.0040 8.0043 8.6510 8.6515 8.9545 8.9550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004 0.0000 ( 3142 PWs) bands (ev): -16.7278 -16.7278 -16.5137 -16.5137 -7.8883 -7.8883 -6.6510 -6.6510 -6.1829 -6.1829 -6.1202 -6.1202 -5.8576 -5.8576 -5.7758 -5.7758 -2.4784 -2.4784 -2.4342 -2.4342 -1.2109 -1.2109 -0.9633 -0.9633 -0.5969 -0.5969 0.0168 0.0168 7.6876 7.6876 8.2901 8.2901 9.6006 9.6006 9.7372 9.7372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004 0.1590 ( 3136 PWs) bands (ev): -16.7048 -16.7048 -16.5312 -16.5312 -7.8817 -7.8816 -7.0106 -7.0103 -6.1492 -6.1468 -6.0664 -6.0632 -5.7110 -5.7083 -5.6774 -5.6739 -2.5242 -2.5241 -2.4432 -2.4432 -1.2728 -1.2728 -0.6623 -0.6614 -0.5561 -0.5559 -0.0256 -0.0246 7.9894 7.9897 8.3134 8.3140 9.2912 9.2916 9.4093 9.4093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004 0.3181 ( 3126 PWs) bands (ev): -16.6469 -16.6468 -16.5803 -16.5803 -7.7844 -7.7843 -7.4893 -7.4891 -6.0915 -6.0881 -6.0599 -6.0565 -5.5723 -5.5683 -5.5192 -5.5152 -2.5938 -2.5937 -2.5555 -2.5553 -0.9900 -0.9897 -0.6536 -0.6536 -0.2830 -0.2820 -0.0807 -0.0795 8.3494 8.3501 8.4233 8.4242 8.7472 8.7480 8.8110 8.8111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0066-0.0000 ( 3135 PWs) bands (ev): -16.8798 -16.8798 -16.4676 -16.4676 -7.0423 -7.0420 -6.8537 -6.8530 -6.2566 -6.2552 -6.1334 -6.1301 -5.9575 -5.9551 -5.5081 -5.5022 -3.5662 -3.5634 -1.9918 -1.9900 -1.3041 -1.3040 -1.1793 -1.1788 0.0738 0.0742 0.2007 0.2012 7.5406 7.5406 8.1241 8.1244 8.6833 8.6842 9.7173 9.7175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0066 0.1590 ( 3151 PWs) bands (ev): -16.8401 -16.8401 -16.5063 -16.5063 -7.1337 -7.1333 -6.8611 -6.8603 -6.2602 -6.2579 -6.1421 -6.1379 -5.9332 -5.9312 -5.5875 -5.5832 -3.3220 -3.3201 -2.0758 -2.0746 -1.1512 -1.1501 -1.0466 -1.0455 -0.0566 -0.0561 0.1911 0.1916 7.5227 7.5229 7.8869 7.8874 8.6138 8.6142 9.5969 9.5981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0066 0.3181 ( 3134 PWs) bands (ev): -16.7362 -16.7362 -16.6085 -16.6085 -7.1694 -7.1688 -7.0318 -7.0310 -6.2006 -6.1974 -6.1454 -6.1416 -5.8639 -5.8633 -5.7362 -5.7344 -2.8422 -2.8415 -2.3853 -2.3850 -0.8380 -0.8377 -0.6220 -0.6214 -0.3205 -0.3200 0.0243 0.0246 7.4787 7.4790 7.6703 7.6706 8.3659 8.3664 8.7040 8.7047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1734-0.0000 ( 3137 PWs) bands (ev): -16.8415 -16.8415 -16.4703 -16.4703 -7.3492 -7.3488 -6.7623 -6.7605 -6.3299 -6.3274 -6.2386 -6.2352 -5.8562 -5.8558 -5.4157 -5.4094 -3.3995 -3.3963 -2.0061 -2.0042 -1.4074 -1.4067 -1.1825 -1.1824 0.0435 0.0443 0.2112 0.2116 7.4752 7.4755 8.4743 8.4750 9.1749 9.1754 9.3695 9.3698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1734 0.1590 ( 3119 PWs) bands (ev): -16.8052 -16.8052 -16.5046 -16.5046 -7.3132 -7.3127 -6.9603 -6.9600 -6.2942 -6.2916 -6.1779 -6.1772 -5.8803 -5.8803 -5.5002 -5.4954 -3.1703 -3.1680 -2.1246 -2.1234 -1.1313 -1.1312 -1.0950 -1.0949 -0.0753 -0.0745 0.2108 0.2112 7.3408 7.3409 7.9495 7.9501 9.0437 9.0445 9.9024 9.9032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1734 0.3181 ( 3126 PWs) bands (ev): -16.7108 -16.7107 -16.5957 -16.5957 -7.2479 -7.2473 -7.1615 -7.1612 -6.3356 -6.3345 -6.2255 -6.2254 -5.7752 -5.7747 -5.6335 -5.6311 -2.7365 -2.7354 -2.3711 -2.3710 -0.8480 -0.8479 -0.6586 -0.6581 -0.2744 -0.2738 0.0556 0.0559 7.3044 7.3045 7.4797 7.4798 8.5543 8.5544 8.9235 8.9237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3402-0.0000 ( 3134 PWs) bands (ev): -16.7550 -16.7550 -16.4872 -16.4872 -7.7319 -7.7318 -6.5884 -6.5858 -6.4068 -6.4024 -6.2549 -6.2532 -5.9088 -5.9074 -5.5687 -5.5632 -2.9399 -2.9364 -2.1807 -2.1780 -1.3314 -1.3311 -1.0631 -1.0626 -0.1799 -0.1793 0.0463 0.0471 7.5600 7.5606 8.7111 8.7117 9.1952 9.1957 9.4617 9.4632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3402 0.1590 ( 3123 PWs) bands (ev): -16.7275 -16.7275 -16.5105 -16.5105 -7.6856 -7.6854 -6.9007 -6.9002 -6.4074 -6.4046 -6.1521 -6.1507 -5.8756 -5.8741 -5.5629 -5.5584 -2.8104 -2.8075 -2.2497 -2.2478 -1.1801 -1.1797 -0.8920 -0.8915 -0.2388 -0.2382 0.0478 0.0486 7.5891 7.5896 8.4237 8.4243 8.8835 8.8850 9.5846 9.5869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3402 0.3181 ( 3132 PWs) bands (ev): -16.6572 -16.6572 -16.5741 -16.5741 -7.5434 -7.5432 -7.2800 -7.2796 -6.3895 -6.3876 -6.2609 -6.2590 -5.7064 -5.7052 -5.6039 -5.6013 -2.5763 -2.5748 -2.3835 -2.3829 -0.8633 -0.8625 -0.6029 -0.6020 -0.3220 -0.3210 -0.0345 -0.0339 7.7471 7.7474 7.9970 7.9973 8.5369 8.5379 9.0021 9.0026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4938 0.0000 ( 3122 PWs) bands (ev): -16.7010 -16.7010 -16.5073 -16.5073 -7.8427 -7.8425 -6.7233 -6.7208 -6.2127 -6.2121 -6.1301 -6.1284 -5.9771 -5.9735 -5.8337 -5.8302 -2.5378 -2.5351 -2.4566 -2.4534 -1.2122 -1.2119 -0.8454 -0.8450 -0.4880 -0.4878 -0.0820 -0.0816 7.5634 7.5639 8.5212 8.5220 9.2715 9.2728 10.1519 10.1527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4938 0.1590 ( 3122 PWs) bands (ev): -16.6799 -16.6799 -16.5230 -16.5230 -7.8077 -7.8076 -6.9546 -6.9537 -6.3090 -6.3085 -6.1688 -6.1671 -5.8909 -5.8877 -5.6746 -5.6733 -2.5400 -2.5391 -2.4089 -2.4079 -1.1924 -1.1916 -0.6411 -0.6402 -0.4643 -0.4640 -0.0905 -0.0896 7.8205 7.8211 8.5839 8.5849 8.9542 8.9553 9.8624 9.8638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4938 0.3181 ( 3131 PWs) bands (ev): -16.6272 -16.6272 -16.5670 -16.5670 -7.6693 -7.6692 -7.3702 -7.3700 -6.3110 -6.3098 -6.2440 -6.2423 -5.7291 -5.7264 -5.6266 -5.6249 -2.5215 -2.5200 -2.4306 -2.4291 -0.8977 -0.8967 -0.5921 -0.5911 -0.2946 -0.2935 -0.1104 -0.1093 8.1972 8.1978 8.3555 8.3558 8.8592 8.8601 9.0394 9.0402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3270 0.0000 ( 3135 PWs) bands (ev): -16.7567 -16.7566 -16.4882 -16.4882 -7.5473 -7.5467 -6.7509 -6.7472 -6.4292 -6.4251 -6.2002 -6.1968 -6.0351 -6.0333 -5.5605 -5.5557 -2.9098 -2.9055 -2.2414 -2.2383 -1.1304 -1.1298 -0.8800 -0.8799 -0.3832 -0.3827 -0.0487 -0.0482 7.0612 7.0615 8.4865 8.4869 9.4932 9.4956 9.7050 9.7062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3270 0.1590 ( 3129 PWs) bands (ev): -16.7291 -16.7290 -16.5115 -16.5115 -7.5498 -7.5493 -6.8951 -6.8936 -6.5414 -6.5394 -6.1061 -6.1042 -5.9800 -5.9785 -5.5495 -5.5455 -2.8097 -2.8063 -2.2072 -2.2048 -1.1211 -1.1203 -0.7777 -0.7767 -0.3164 -0.3161 -0.1115 -0.1108 7.3966 7.3970 8.5808 8.5814 9.0937 9.0945 9.6484 9.6496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3270 0.3181 ( 3120 PWs) bands (ev): -16.6585 -16.6585 -16.5752 -16.5752 -7.4840 -7.4835 -7.2488 -7.2482 -6.4425 -6.4408 -6.2598 -6.2578 -5.7432 -5.7415 -5.5938 -5.5912 -2.6055 -2.6038 -2.3459 -2.3450 -0.8185 -0.8175 -0.6156 -0.6144 -0.3147 -0.3141 -0.2176 -0.2164 7.9162 7.9166 8.2966 8.2973 9.0187 9.0190 9.2910 9.2921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1602-0.0000 ( 3150 PWs) bands (ev): -16.8432 -16.8431 -16.4712 -16.4712 -7.0291 -7.0280 -6.7542 -6.7538 -6.6594 -6.6593 -6.1470 -6.1438 -6.0275 -6.0273 -5.4242 -5.4183 -3.3761 -3.3722 -2.0532 -2.0507 -1.1821 -1.1815 -1.0128 -1.0128 -0.0762 -0.0759 0.0382 0.0382 7.0398 7.0398 7.9590 7.9590 9.7886 9.7905 9.9403 9.9403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1602 0.1590 ( 3149 PWs) bands (ev): -16.8068 -16.8068 -16.5055 -16.5055 -7.1445 -7.1438 -6.8193 -6.8188 -6.6012 -6.6012 -6.0903 -6.0901 -6.0433 -6.0420 -5.4839 -5.4794 -3.1619 -3.1589 -2.0608 -2.0590 -1.1005 -1.1002 -0.9315 -0.9315 -0.0892 -0.0892 -0.0615 -0.0613 7.2657 7.2659 8.0926 8.0926 9.3185 9.3192 9.5212 9.5212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1602 0.3181 ( 3129 PWs) bands (ev): -16.7121 -16.7121 -16.5968 -16.5968 -7.2031 -7.2024 -7.0567 -7.0560 -6.4469 -6.4469 -6.2516 -6.2516 -5.8060 -5.8058 -5.6101 -5.6079 -2.7475 -2.7461 -2.3210 -2.3208 -0.7044 -0.7044 -0.6510 -0.6508 -0.3874 -0.3874 -0.1860 -0.1859 7.6635 7.6636 8.3056 8.3061 8.4226 8.4226 8.9076 8.9076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0132-0.0000 ( 3146 PWs) bands (ev): -16.7872 -16.7871 -16.4900 -16.4900 -7.6560 -7.6558 -6.6452 -6.6425 -6.3587 -6.3528 -6.1198 -6.1196 -5.9223 -5.9223 -5.5293 -5.5242 -3.0573 -3.0534 -2.0909 -2.0874 -1.1916 -1.1915 -1.1552 -1.1546 -0.2652 -0.2651 0.0654 0.0659 7.5339 7.5345 8.4484 8.4493 8.8653 8.8656 9.5895 9.5915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0132 0.1590 ( 3138 PWs) bands (ev): -16.7570 -16.7570 -16.5162 -16.5162 -7.6641 -7.6639 -6.9402 -6.9398 -6.2407 -6.2388 -6.0991 -6.0964 -5.8561 -5.8553 -5.4986 -5.4948 -2.9531 -2.9500 -2.1590 -2.1564 -1.2348 -1.2342 -0.8867 -0.8857 -0.2476 -0.2470 0.0130 0.0139 7.7315 7.7323 8.1938 8.1943 8.8247 8.8253 9.4524 9.4542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0132 0.3181 ( 3121 PWs) bands (ev): -16.6795 -16.6795 -16.5873 -16.5873 -7.5992 -7.5988 -7.3488 -7.3484 -6.1342 -6.1311 -6.0905 -6.0872 -5.6960 -5.6950 -5.5410 -5.5391 -2.7200 -2.7186 -2.4191 -2.4184 -0.9287 -0.9285 -0.6578 -0.6571 -0.2754 -0.2746 -0.0723 -0.0714 7.8598 7.8600 8.0040 8.0043 8.6510 8.6515 8.9545 8.9550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1800-0.0000 ( 3134 PWs) bands (ev): -16.7550 -16.7550 -16.4872 -16.4872 -7.7319 -7.7318 -6.5884 -6.5858 -6.4068 -6.4024 -6.2549 -6.2532 -5.9088 -5.9074 -5.5687 -5.5632 -2.9399 -2.9364 -2.1807 -2.1780 -1.3314 -1.3311 -1.0631 -1.0626 -0.1799 -0.1793 0.0463 0.0471 7.5600 7.5606 8.7111 8.7117 9.1951 9.1957 9.4617 9.4632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1800 0.1590 ( 3123 PWs) bands (ev): -16.7275 -16.7275 -16.5105 -16.5105 -7.6856 -7.6854 -6.9007 -6.9002 -6.4074 -6.4046 -6.1521 -6.1507 -5.8756 -5.8741 -5.5629 -5.5584 -2.8104 -2.8075 -2.2497 -2.2478 -1.1801 -1.1797 -0.8920 -0.8915 -0.2388 -0.2382 0.0478 0.0486 7.5891 7.5896 8.4238 8.4243 8.8835 8.8850 9.5846 9.5869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1800 0.3181 ( 3132 PWs) bands (ev): -16.6572 -16.6572 -16.5741 -16.5741 -7.5434 -7.5432 -7.2800 -7.2796 -6.3895 -6.3876 -6.2609 -6.2590 -5.7064 -5.7052 -5.6039 -5.6013 -2.5763 -2.5748 -2.3835 -2.3829 -0.8633 -0.8625 -0.6029 -0.6020 -0.3220 -0.3210 -0.0345 -0.0339 7.7471 7.7474 7.9970 7.9973 8.5369 8.5379 9.0021 9.0026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3468-0.0000 ( 3116 PWs) bands (ev): -16.6841 -16.6841 -16.4899 -16.4899 -7.7949 -7.7949 -6.7554 -6.7527 -6.3648 -6.3611 -6.2854 -6.2833 -5.9659 -5.9638 -5.7207 -5.7165 -2.7786 -2.7760 -2.4054 -2.4040 -1.4381 -1.4381 -0.6657 -0.6653 -0.3681 -0.3674 0.0312 0.0320 7.8913 7.8917 8.6846 8.6868 8.9407 8.9407 9.9233 9.9251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3468 0.1590 ( 3128 PWs) bands (ev): -16.6633 -16.6633 -16.5060 -16.5060 -7.6953 -7.6952 -6.7465 -6.7440 -6.7104 -6.7103 -6.2727 -6.2722 -5.8828 -5.8817 -5.7887 -5.7849 -2.6348 -2.6325 -2.4204 -2.4197 -1.1355 -1.1352 -0.6344 -0.6339 -0.3758 -0.3753 0.0352 0.0359 7.9450 7.9454 8.3307 8.3318 9.3186 9.3189 9.3476 9.3479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3468 0.3181 ( 3120 PWs) bands (ev): -16.6109 -16.6109 -16.5506 -16.5506 -7.4293 -7.4291 -7.0871 -7.0868 -6.7065 -6.7049 -6.5374 -6.5370 -5.8423 -5.8398 -5.8213 -5.8204 -2.4307 -2.4292 -2.3892 -2.3888 -0.6038 -0.6025 -0.5571 -0.5564 -0.3639 -0.3630 -0.0699 -0.0697 7.9769 7.9771 8.1530 8.1530 8.7272 8.7286 8.8197 8.8208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4872 0.0000 ( 3120 PWs) bands (ev): -16.6411 -16.6411 -16.4997 -16.4997 -7.7233 -7.7230 -7.0681 -7.0663 -6.2524 -6.2505 -6.1664 -6.1615 -5.9715 -5.9686 -5.8987 -5.8946 -2.6782 -2.6765 -2.5725 -2.5704 -1.4165 -1.4163 -0.6250 -0.6246 -0.3080 -0.3076 -0.0513 -0.0502 7.8695 7.8706 8.8111 8.8151 9.0700 9.0707 10.2601 10.2633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4872 0.1590 ( 3115 PWs) bands (ev): -16.6251 -16.6251 -16.5106 -16.5106 -7.6299 -7.6295 -7.0243 -7.0225 -6.4304 -6.4286 -6.3864 -6.3852 -5.9956 -5.9935 -5.8548 -5.8534 -2.5997 -2.5989 -2.4957 -2.4951 -1.1475 -1.1471 -0.5562 -0.5556 -0.2762 -0.2758 -0.0660 -0.0653 7.9355 7.9367 8.5651 8.5677 9.1727 9.1735 9.6783 9.6794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4872 0.3181 ( 3125 PWs) bands (ev): -16.5856 -16.5856 -16.5417 -16.5417 -7.3742 -7.3738 -7.0622 -7.0615 -6.6732 -6.6722 -6.5953 -6.5936 -6.0405 -6.0385 -5.9582 -5.9570 -2.4651 -2.4640 -2.3824 -2.3814 -0.6250 -0.6240 -0.4159 -0.4155 -0.2769 -0.2762 -0.1347 -0.1340 7.7822 7.7827 8.1592 8.1597 9.1038 9.1058 9.4313 9.4333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3204-0.0000 ( 3130 PWs) bands (ev): -16.6857 -16.6857 -16.4911 -16.4911 -7.4856 -7.4847 -7.1609 -7.1609 -6.2976 -6.2941 -6.1973 -6.1918 -6.0851 -6.0850 -5.7032 -5.6993 -2.7027 -2.6989 -2.4953 -2.4929 -1.2419 -1.2414 -0.7266 -0.7266 -0.3724 -0.3712 -0.0433 -0.0433 7.1842 7.1843 8.9844 8.9844 9.1207 9.1238 10.0728 10.0731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3204 0.1590 ( 3123 PWs) bands (ev): -16.6647 -16.6647 -16.5071 -16.5071 -7.4503 -7.4495 -7.0715 -7.0715 -6.6554 -6.6550 -6.2046 -6.2046 -6.0025 -6.0017 -5.7312 -5.7281 -2.6466 -2.6440 -2.3786 -2.3774 -1.0997 -1.0994 -0.6527 -0.6527 -0.3038 -0.3028 -0.1035 -0.1035 7.5012 7.5012 8.7307 8.7329 9.1781 9.1781 9.5131 9.5140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3204 0.3181 ( 3132 PWs) bands (ev): -16.6122 -16.6122 -16.5518 -16.5518 -7.3227 -7.3219 -7.0539 -7.0532 -6.8264 -6.8264 -6.4973 -6.4973 -5.9096 -5.9090 -5.7975 -5.7959 -2.4995 -2.4982 -2.3409 -2.3407 -0.6503 -0.6501 -0.4713 -0.4713 -0.2993 -0.2986 -0.2637 -0.2637 7.9498 7.9503 8.1170 8.1178 9.1183 9.1191 9.6473 9.6473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1536-0.0000 ( 3135 PWs) bands (ev): -16.7567 -16.7566 -16.4882 -16.4882 -7.5473 -7.5467 -6.7509 -6.7472 -6.4292 -6.4251 -6.2002 -6.1968 -6.0351 -6.0333 -5.5605 -5.5557 -2.9098 -2.9055 -2.2414 -2.2383 -1.1304 -1.1298 -0.8800 -0.8799 -0.3832 -0.3827 -0.0487 -0.0482 7.0612 7.0615 8.4865 8.4869 9.4933 9.4956 9.7050 9.7062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1536 0.1590 ( 3129 PWs) bands (ev): -16.7291 -16.7290 -16.5115 -16.5115 -7.5498 -7.5493 -6.8951 -6.8936 -6.5414 -6.5394 -6.1061 -6.1042 -5.9800 -5.9785 -5.5495 -5.5455 -2.8097 -2.8063 -2.2072 -2.2048 -1.1211 -1.1203 -0.7777 -0.7767 -0.3164 -0.3161 -0.1115 -0.1108 7.3966 7.3970 8.5808 8.5814 9.0937 9.0945 9.6482 9.6494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1536 0.3181 ( 3120 PWs) bands (ev): -16.6585 -16.6585 -16.5752 -16.5752 -7.4840 -7.4835 -7.2488 -7.2482 -6.4425 -6.4408 -6.2598 -6.2578 -5.7432 -5.7415 -5.5938 -5.5912 -2.6055 -2.6038 -2.3459 -2.3450 -0.8185 -0.8175 -0.6156 -0.6144 -0.3147 -0.3141 -0.2176 -0.2164 7.9162 7.9166 8.2966 8.2973 9.0187 9.0190 9.2910 9.2921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0198 0.0000 ( 3142 PWs) bands (ev): -16.7278 -16.7278 -16.5137 -16.5137 -7.8883 -7.8883 -6.6510 -6.6510 -6.1829 -6.1829 -6.1202 -6.1202 -5.8576 -5.8576 -5.7758 -5.7758 -2.4784 -2.4784 -2.4342 -2.4342 -1.2109 -1.2109 -0.9633 -0.9633 -0.5969 -0.5969 0.0168 0.0168 7.6876 7.6876 8.2901 8.2901 9.6006 9.6006 9.7372 9.7373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0198 0.1590 ( 3136 PWs) bands (ev): -16.7048 -16.7048 -16.5312 -16.5312 -7.8817 -7.8816 -7.0106 -7.0103 -6.1492 -6.1468 -6.0664 -6.0632 -5.7110 -5.7083 -5.6774 -5.6739 -2.5242 -2.5241 -2.4432 -2.4432 -1.2728 -1.2728 -0.6623 -0.6614 -0.5561 -0.5559 -0.0256 -0.0246 7.9894 7.9897 8.3134 8.3139 9.2912 9.2916 9.4092 9.4093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0198 0.3181 ( 3126 PWs) bands (ev): -16.6469 -16.6468 -16.5803 -16.5803 -7.7844 -7.7843 -7.4893 -7.4891 -6.0915 -6.0881 -6.0599 -6.0565 -5.5723 -5.5683 -5.5192 -5.5152 -2.5938 -2.5937 -2.5555 -2.5553 -0.9900 -0.9897 -0.6536 -0.6536 -0.2830 -0.2820 -0.0807 -0.0795 8.3494 8.3501 8.4233 8.4242 8.7472 8.7480 8.8110 8.8111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1470 0.0000 ( 3122 PWs) bands (ev): -16.7010 -16.7010 -16.5073 -16.5073 -7.8427 -7.8425 -6.7233 -6.7208 -6.2127 -6.2121 -6.1301 -6.1284 -5.9771 -5.9735 -5.8337 -5.8302 -2.5378 -2.5351 -2.4566 -2.4534 -1.2122 -1.2119 -0.8454 -0.8450 -0.4880 -0.4878 -0.0820 -0.0816 7.5634 7.5639 8.5212 8.5220 9.2715 9.2728 10.1520 10.1529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1470 0.1590 ( 3122 PWs) bands (ev): -16.6799 -16.6799 -16.5230 -16.5230 -7.8077 -7.8076 -6.9546 -6.9537 -6.3090 -6.3085 -6.1688 -6.1671 -5.8909 -5.8877 -5.6746 -5.6733 -2.5400 -2.5391 -2.4089 -2.4079 -1.1924 -1.1916 -0.6411 -0.6402 -0.4643 -0.4640 -0.0905 -0.0896 7.8205 7.8211 8.5839 8.5849 8.9542 8.9553 9.8624 9.8638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1470 0.3181 ( 3131 PWs) bands (ev): -16.6272 -16.6272 -16.5670 -16.5670 -7.6693 -7.6692 -7.3702 -7.3700 -6.3110 -6.3098 -6.2440 -6.2423 -5.7291 -5.7264 -5.6266 -5.6249 -2.5215 -2.5200 -2.4306 -2.4291 -0.8977 -0.8967 -0.5921 -0.5911 -0.2946 -0.2935 -0.1104 -0.1093 8.1972 8.1978 8.3555 8.3558 8.8592 8.8601 9.0394 9.0402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3138 0.0000 ( 3120 PWs) bands (ev): -16.6411 -16.6411 -16.4997 -16.4997 -7.7233 -7.7230 -7.0681 -7.0663 -6.2524 -6.2505 -6.1664 -6.1615 -5.9715 -5.9686 -5.8987 -5.8946 -2.6782 -2.6765 -2.5725 -2.5704 -1.4165 -1.4163 -0.6250 -0.6246 -0.3080 -0.3076 -0.0513 -0.0502 7.8695 7.8706 8.8111 8.8151 9.0700 9.0707 10.2604 10.2630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3138 0.1590 ( 3115 PWs) bands (ev): -16.6251 -16.6251 -16.5106 -16.5106 -7.6299 -7.6295 -7.0243 -7.0225 -6.4304 -6.4286 -6.3864 -6.3852 -5.9956 -5.9935 -5.8548 -5.8534 -2.5997 -2.5989 -2.4957 -2.4951 -1.1475 -1.1471 -0.5562 -0.5556 -0.2762 -0.2758 -0.0660 -0.0653 7.9355 7.9367 8.5651 8.5677 9.1727 9.1735 9.6783 9.6795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3138 0.3181 ( 3125 PWs) bands (ev): -16.5856 -16.5856 -16.5417 -16.5417 -7.3742 -7.3738 -7.0622 -7.0615 -6.6732 -6.6722 -6.5953 -6.5936 -6.0405 -6.0385 -5.9582 -5.9570 -2.4651 -2.4640 -2.3824 -2.3814 -0.6250 -0.6240 -0.4159 -0.4155 -0.2769 -0.2762 -0.1347 -0.1340 7.7822 7.7827 8.1592 8.1597 9.1038 9.1058 9.4313 9.4333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5202 0.0000 ( 3108 PWs) bands (ev): -16.6052 -16.6052 -16.5014 -16.5014 -7.5799 -7.5799 -7.3658 -7.3658 -6.2608 -6.2608 -6.1339 -6.1339 -5.9353 -5.9353 -5.9315 -5.9315 -2.7500 -2.7500 -2.6527 -2.6527 -1.5285 -1.5285 -0.7133 -0.7133 -0.0976 -0.0976 0.0273 0.0273 8.3101 8.3101 8.6510 8.6510 9.8353 9.8360 9.9184 9.9184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5202 0.1590 ( 3122 PWs) bands (ev): -16.5929 -16.5929 -16.5088 -16.5088 -7.4620 -7.4620 -7.2669 -7.2669 -6.4008 -6.4008 -6.2762 -6.2762 -6.0699 -6.0699 -6.0623 -6.0623 -2.6137 -2.6137 -2.6001 -2.6001 -1.1567 -1.1567 -0.6183 -0.6183 -0.0632 -0.0632 -0.0255 -0.0255 7.9122 7.9122 8.7671 8.7671 9.3574 9.3576 10.0104 10.0107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5202 0.3181 ( 3120 PWs) bands (ev): -16.5628 -16.5628 -16.5306 -16.5306 -7.1363 -7.1363 -6.9928 -6.9928 -6.7155 -6.7155 -6.6180 -6.6180 -6.2953 -6.2953 -6.2815 -6.2815 -2.4609 -2.4609 -2.4160 -2.4160 -0.4917 -0.4917 -0.4002 -0.4002 -0.1775 -0.1775 -0.0955 -0.0955 7.4939 7.4939 7.9275 7.9275 9.6592 9.6593 10.0506 10.0508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4811 ev ! total energy = -67.78004794 Ry Harris-Foulkes estimate = -67.78004794 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.37183485 Ry hartree contribution = 21.51829025 Ry xc contribution = -26.61161553 Ry ewald contribution = -39.31488781 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BH6N.save init_run : 4.78s CPU 2.53s WALL ( 1 calls) electrons : 85.96s CPU 45.12s WALL ( 1 calls) Called by init_run: wfcinit : 4.30s CPU 2.25s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 75.81s CPU 39.73s WALL ( 8 calls) sum_band : 9.81s CPU 5.19s WALL ( 8 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.13s CPU 0.07s WALL ( 9 calls) newd : 0.15s CPU 0.08s WALL ( 9 calls) mix_rho : 0.05s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 1020 calls) cegterg : 75.01s CPU 39.28s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.26s WALL ( 480 calls) addusdens : 0.11s CPU 0.06s WALL ( 8 calls) Called by *egterg: h_psi : 53.05s CPU 28.23s WALL ( 1792 calls) s_psi : 1.16s CPU 0.58s WALL ( 1792 calls) g_psi : 0.06s CPU 0.04s WALL ( 1252 calls) cdiaghg : 19.48s CPU 9.82s WALL ( 1732 calls) cegterg:over : 1.90s CPU 0.95s WALL ( 1252 calls) cegterg:upda : 1.38s CPU 0.72s WALL ( 1252 calls) cegterg:last : 0.49s CPU 0.26s WALL ( 480 calls) cdiaghg:chol : 0.93s CPU 0.52s WALL ( 1732 calls) cdiaghg:inve : 0.39s CPU 0.24s WALL ( 1732 calls) cdiaghg:para : 1.02s CPU 0.53s WALL ( 3464 calls) Called by h_psi: h_psi:vloc : 49.64s CPU 26.45s WALL ( 1792 calls) h_psi:vnl : 3.36s CPU 1.75s WALL ( 1792 calls) add_vuspsi : 1.44s CPU 0.79s WALL ( 1792 calls) General routines calbec : 2.44s CPU 1.23s WALL ( 2272 calls) fft : 0.17s CPU 0.09s WALL ( 263 calls) ffts : 0.05s CPU 0.02s WALL ( 68 calls) fftw : 55.23s CPU 29.36s WALL ( 244136 calls) interpolate : 0.08s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 25.67s CPU 13.78s WALL ( 244467 calls) PWSCF : 1m33.46s CPU 0m51.46s WALL This run was terminated on: 1:51:20 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=