Program PWSCF v.5.1.1 starts on 8Oct2015 at 16:59:44 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 15 8 2 463 178 30 Max 16 9 3 472 193 39 Sum 761 421 137 22469 8933 1675 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.4372 a.u. unit-cell volume = 227.3158 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.437153 celldm(2)= 1.000000 celldm(3)= 1.414214 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.414214 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.707107 ) PseudoPot. # 1 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 PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) B 3.00 10.81100 B( 1.00) Al 3.00 26.98150 Al( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 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 = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1178511), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.3535534), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.1250000 0.1178511), wk = 0.0208333 k( 7) = ( 0.0000000 0.1250000 0.2357023), wk = 0.0208333 k( 8) = ( 0.0000000 0.1250000 -0.3535534), wk = 0.0104167 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 0.1178511), wk = 0.0208333 k( 11) = ( 0.0000000 0.2500000 0.2357023), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.3535534), wk = 0.0104167 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3750000 0.1178511), wk = 0.0208333 k( 15) = ( 0.0000000 0.3750000 0.2357023), wk = 0.0208333 k( 16) = ( 0.0000000 0.3750000 -0.3535534), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 18) = ( 0.0000000 -0.5000000 0.1178511), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.2357023), wk = 0.0104167 k( 20) = ( 0.0000000 -0.5000000 -0.3535534), wk = 0.0052083 k( 21) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 0.1250000 0.1178511), wk = 0.0208333 k( 23) = ( 0.1250000 0.1250000 0.2357023), wk = 0.0208333 k( 24) = ( 0.1250000 0.1250000 -0.3535534), wk = 0.0104167 k( 25) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.1250000 0.2500000 0.1178511), wk = 0.0416667 k( 27) = ( 0.1250000 0.2500000 0.2357023), wk = 0.0416667 k( 28) = ( 0.1250000 0.2500000 -0.3535534), wk = 0.0208333 k( 29) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0208333 k( 30) = ( 0.1250000 0.3750000 0.1178511), wk = 0.0416667 k( 31) = ( 0.1250000 0.3750000 0.2357023), wk = 0.0416667 k( 32) = ( 0.1250000 0.3750000 -0.3535534), wk = 0.0208333 k( 33) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0104167 k( 34) = ( 0.1250000 -0.5000000 0.1178511), wk = 0.0208333 k( 35) = ( 0.1250000 -0.5000000 0.2357023), wk = 0.0208333 k( 36) = ( 0.1250000 -0.5000000 -0.3535534), wk = 0.0104167 k( 37) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 0.2500000 0.1178511), wk = 0.0208333 k( 39) = ( 0.2500000 0.2500000 0.2357023), wk = 0.0208333 k( 40) = ( 0.2500000 0.2500000 -0.3535534), wk = 0.0104167 k( 41) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0208333 k( 42) = ( 0.2500000 0.3750000 0.1178511), wk = 0.0416667 k( 43) = ( 0.2500000 0.3750000 0.2357023), wk = 0.0416667 k( 44) = ( 0.2500000 0.3750000 -0.3535534), wk = 0.0208333 k( 45) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0104167 k( 46) = ( 0.2500000 -0.5000000 0.1178511), wk = 0.0208333 k( 47) = ( 0.2500000 -0.5000000 0.2357023), wk = 0.0208333 k( 48) = ( 0.2500000 -0.5000000 -0.3535534), wk = 0.0104167 k( 49) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.1178511), wk = 0.0208333 k( 51) = ( 0.3750000 0.3750000 0.2357023), wk = 0.0208333 k( 52) = ( 0.3750000 0.3750000 -0.3535534), wk = 0.0104167 k( 53) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.5000000 0.1178511), wk = 0.0208333 k( 55) = ( 0.3750000 -0.5000000 0.2357023), wk = 0.0208333 k( 56) = ( 0.3750000 -0.5000000 -0.3535534), wk = 0.0104167 k( 57) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0026042 k( 58) = ( -0.5000000 -0.5000000 0.1178511), wk = 0.0052083 k( 59) = ( -0.5000000 -0.5000000 0.2357023), wk = 0.0052083 k( 60) = ( -0.5000000 -0.5000000 -0.3535534), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0208333 k( 7) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0208333 k( 8) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0104167 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0208333 k( 15) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0208333 k( 16) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0104167 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0052083 k( 21) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0208333 k( 23) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0208333 k( 24) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0104167 k( 25) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0208333 k( 26) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0416667 k( 27) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0416667 k( 28) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0208333 k( 29) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0208333 k( 30) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0416667 k( 31) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0416667 k( 32) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0208333 k( 33) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0104167 k( 34) = ( 0.1250000 -0.5000000 0.1666667), wk = 0.0208333 k( 35) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0208333 k( 36) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0104167 k( 37) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 39) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 40) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0104167 k( 41) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0208333 k( 42) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0416667 k( 43) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0416667 k( 44) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0208333 k( 45) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0104167 k( 46) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 47) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 48) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0104167 k( 49) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0208333 k( 51) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0208333 k( 52) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0104167 k( 53) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.5000000 0.1666667), wk = 0.0208333 k( 55) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0208333 k( 56) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0104167 k( 57) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0026042 k( 58) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0052083 k( 59) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0052083 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0026042 Dense grid: 22469 G-vectors FFT dimensions: ( 32, 32, 45) Smooth grid: 8933 G-vectors FFT dimensions: ( 24, 24, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 24) NL pseudopotentials 0.03 Mb ( 26, 76) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 466) G-vector shells 0.00 Mb ( 186) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 52, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.06 Mb ( 76, 2, 24) Arrays for rho mixing 0.12 Mb ( 1024, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 15.99744, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 175.9 secs per-process dynamical memory: 28.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 183.1 secs total energy = -52.38872989 Ry Harris-Foulkes estimate = -52.73736981 Ry estimated scf accuracy < 0.89603451 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.60E-03, avg # of iterations = 1.4 total cpu time spent up to now is 185.9 secs total energy = -52.47609891 Ry Harris-Foulkes estimate = -52.49354975 Ry estimated scf accuracy < 0.07159363 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 2.5 total cpu time spent up to now is 188.7 secs total energy = -52.48333950 Ry Harris-Foulkes estimate = -52.48561442 Ry estimated scf accuracy < 0.01743222 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 1.7 total cpu time spent up to now is 191.1 secs total energy = -52.48428038 Ry Harris-Foulkes estimate = -52.48455856 Ry estimated scf accuracy < 0.00147300 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.21E-06, avg # of iterations = 3.6 total cpu time spent up to now is 193.8 secs total energy = -52.48447386 Ry Harris-Foulkes estimate = -52.48446551 Ry estimated scf accuracy < 0.00014433 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.02E-07, avg # of iterations = 2.4 total cpu time spent up to now is 196.2 secs total energy = -52.48448293 Ry Harris-Foulkes estimate = -52.48448279 Ry estimated scf accuracy < 0.00001545 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.65E-08, avg # of iterations = 2.1 total cpu time spent up to now is 198.8 secs total energy = -52.48448360 Ry Harris-Foulkes estimate = -52.48448604 Ry estimated scf accuracy < 0.00000363 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 2.1 total cpu time spent up to now is 201.5 secs total energy = -52.48448459 Ry Harris-Foulkes estimate = -52.48448611 Ry estimated scf accuracy < 0.00000340 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 204.0 secs total energy = -52.48448518 Ry Harris-Foulkes estimate = -52.48448516 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-10, avg # of iterations = 2.4 total cpu time spent up to now is 206.7 secs total energy = -52.48448520 Ry Harris-Foulkes estimate = -52.48448519 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.31E-11, avg # of iterations = 2.0 total cpu time spent up to now is 209.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1093 PWs) bands (ev): -8.6985 -8.6985 -5.0695 -5.0695 1.5510 1.5510 5.0637 5.0637 5.0668 5.0668 7.6731 7.6731 7.9489 7.9489 7.9624 7.9624 11.7350 11.7350 13.1975 13.1975 17.1559 17.1565 17.1639 17.1644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1179 ( 1104 PWs) bands (ev): -8.5310 -8.5310 -5.4613 -5.4613 2.0084 2.0084 5.1839 5.1839 5.1876 5.1876 7.1849 7.1849 7.7287 7.7287 7.7407 7.7407 11.8642 11.8642 13.8719 13.8719 16.9653 16.9653 17.3516 17.3516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2357 ( 1124 PWs) bands (ev): -8.0422 -8.0422 -6.3362 -6.3362 3.0652 3.0652 5.4991 5.4991 5.5047 5.5047 6.0662 6.0662 7.2248 7.2248 7.2327 7.2327 12.4950 12.4950 15.0201 15.0201 16.6329 16.6330 17.7441 17.7444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3536 ( 1120 PWs) bands (ev): -7.3390 -7.3390 -7.2096 -7.2096 3.9445 3.9445 5.1593 5.1593 5.7437 5.7437 5.7509 5.7509 6.8926 6.8926 6.8949 6.8949 12.9853 12.9853 15.5939 15.5939 16.2577 16.2577 17.9421 17.9432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250-0.0000 ( 1099 PWs) bands (ev): -8.5101 -8.5101 -5.0463 -5.0447 1.7254 1.7261 4.2448 4.2464 5.2023 5.2023 7.1050 7.1096 7.4420 7.4460 7.9297 7.9297 12.3586 12.3600 13.9227 13.9244 16.9902 16.9912 17.1947 17.1947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250 0.1179 ( 1116 PWs) bands (ev): -8.3460 -8.3460 -5.4037 -5.4024 2.0393 2.0396 4.4901 4.4915 5.3182 5.3183 6.3269 6.3280 7.6862 7.6866 7.7312 7.7312 12.5557 12.5566 14.3236 14.3244 17.0502 17.0508 17.3200 17.3201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250 0.2357 ( 1115 PWs) bands (ev): -7.8686 -7.8684 -6.2229 -6.2221 2.7716 2.7720 4.7418 4.7429 5.6208 5.6208 5.6693 5.6720 7.2677 7.2679 7.3400 7.3420 13.1352 13.1363 15.2768 15.2772 16.8535 16.8539 17.5719 17.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250-0.3536 ( 1124 PWs) bands (ev): -7.1905 -7.1896 -7.0546 -7.0545 3.4502 3.4508 4.1188 4.1204 5.8529 5.8530 6.1644 6.1660 6.7568 6.7605 6.9597 6.9597 13.5597 13.5617 15.9819 15.9834 16.5049 16.5073 17.6441 17.6465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.0000 ( 1107 PWs) bands (ev): -7.9657 -7.9655 -5.0752 -5.0726 2.1369 2.1405 2.9550 2.9557 5.4867 5.4896 5.5845 5.5846 6.6944 6.6964 7.8147 7.8147 13.2863 13.2879 15.5379 15.5422 16.9951 16.9956 17.2617 17.2617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.1179 ( 1122 PWs) bands (ev): -7.8138 -7.8137 -5.3234 -5.3212 1.7846 1.7863 3.6556 3.6562 4.8555 4.8584 5.6848 5.6848 7.1882 7.1887 7.6769 7.6769 13.5005 13.5018 15.4126 15.4153 17.2045 17.2047 17.2110 17.2117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.2357 ( 1119 PWs) bands (ev): -7.3772 -7.3770 -5.9503 -5.9490 1.7543 1.7547 3.3072 3.3079 5.4400 5.4429 5.9405 5.9405 7.3290 7.3301 7.3491 7.3493 13.9264 13.9274 15.7515 15.7523 17.1154 17.1155 17.3153 17.3166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.3536 ( 1128 PWs) bands (ev): -6.7911 -6.7892 -6.6306 -6.6299 2.0271 2.0278 2.6778 2.6781 6.1271 6.1271 6.4676 6.4693 6.7968 6.7992 7.1226 7.1226 14.1433 14.1447 16.5589 16.5619 16.9780 16.9798 17.0809 17.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750-0.0000 ( 1118 PWs) bands (ev): -7.1402 -7.1396 -5.4114 -5.4089 1.8084 1.8112 3.2048 3.2048 4.0545 4.0554 5.6022 5.6033 6.1078 6.1078 7.5559 7.5559 14.2869 14.2878 16.7316 16.7325 17.0447 17.0505 17.3071 17.3071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750 0.1179 ( 1122 PWs) bands (ev): -7.0179 -7.0175 -5.4925 -5.4904 1.2131 1.2148 2.9165 2.9166 4.4840 4.4853 6.1755 6.1755 6.3174 6.3181 7.5036 7.5036 14.3250 14.3256 16.3023 16.3040 17.0502 17.0503 17.1970 17.2002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750 0.2357 ( 1127 PWs) bands (ev): -6.6821 -6.6820 -5.7566 -5.7555 0.6834 0.6837 1.9348 1.9354 5.8212 5.8224 6.3350 6.3350 7.0402 7.0404 7.3742 7.3742 14.1507 14.1507 16.4285 16.4290 16.6142 16.6143 17.3755 17.3781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750-0.3536 ( 1124 PWs) bands (ev): -6.3117 -6.3097 -6.0986 -6.0975 0.5893 0.5902 1.4563 1.4577 6.4353 6.4353 6.7161 6.7162 7.0001 7.0019 7.2887 7.2887 13.9864 13.9865 16.4245 16.4245 16.9197 16.9218 17.3932 17.3944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.0000 ( 1108 PWs) bands (ev): -6.3046 -6.3046 -6.0658 -6.0658 1.6717 1.6717 3.1889 3.1889 4.4203 4.4203 4.4403 4.4403 6.4483 6.4483 7.3235 7.3235 15.0550 15.0550 16.1504 16.1504 17.3212 17.3212 17.8320 17.8320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.1179 ( 1134 PWs) bands (ev): -6.2514 -6.2514 -6.0091 -6.0091 1.0977 1.0977 2.2705 2.2705 5.1685 5.1685 5.4381 5.4381 6.4794 6.4794 7.3315 7.3315 14.8398 14.8398 16.3770 16.3770 16.9780 16.9780 17.2274 17.2274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.2357 ( 1134 PWs) bands (ev): -6.1382 -6.1382 -5.8888 -5.8888 0.3045 0.3045 1.3112 1.3112 6.3171 6.3171 6.5434 6.5434 6.6081 6.6081 7.3481 7.3481 14.1979 14.1979 16.3970 16.3970 16.8657 16.8657 17.2532 17.2532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.3536 ( 1136 PWs) bands (ev): -6.0777 -6.0777 -5.8247 -5.8247 -0.0158 -0.0158 0.9484 0.9484 6.5763 6.5763 6.8485 6.8485 7.0828 7.0828 7.3566 7.3566 13.8166 13.8166 16.1423 16.1423 17.0446 17.0446 17.4691 17.4691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1250-0.0000 ( 1120 PWs) bands (ev): -8.3240 -8.3240 -5.0172 -5.0150 1.8936 1.8948 4.3472 4.3492 4.4383 4.4424 6.8271 6.8273 7.2196 7.2236 7.4574 7.4604 13.2119 13.2124 14.2684 14.2687 16.5555 16.5575 17.5251 17.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1250 0.1179 ( 1123 PWs) bands (ev): -8.1634 -8.1633 -5.3440 -5.3422 2.0993 2.1006 4.4336 4.4354 4.7895 4.7912 6.0051 6.0062 7.1913 7.1946 7.6890 7.6914 13.3945 13.3949 14.6174 14.6189 16.6642 16.6666 17.5343 17.5396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1250 0.2357 ( 1125 PWs) bands (ev): -7.6973 -7.6969 -6.1112 -6.1101 2.6415 2.6427 4.4444 4.4469 5.0112 5.0167 5.8061 5.8116 6.6680 6.6704 7.6333 7.6347 13.9101 13.9111 15.4996 15.5009 16.6613 16.6645 17.5684 17.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1250-0.3536 ( 1122 PWs) bands (ev): -7.0425 -7.0413 -6.9038 -6.9038 3.2214 3.2220 3.7994 3.8000 5.2342 5.2363 5.9782 5.9841 6.7840 6.7892 7.1680 7.1748 14.2876 14.2897 16.2362 16.2409 16.6604 16.6610 16.9823 16.9832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2500-0.0000 ( 1118 PWs) bands (ev): -7.7870 -7.7869 -5.0254 -5.0225 2.2694 2.2733 3.1055 3.1072 4.8211 4.8227 5.4303 5.4330 6.5972 6.5993 7.2546 7.2563 14.1644 14.1665 15.2052 15.2096 16.4483 16.4514 17.5047 17.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2500 0.1179 ( 1118 PWs) bands (ev): -7.6387 -7.6385 -5.2548 -5.2523 1.9399 1.9424 3.6231 3.6243 4.7612 4.7648 5.1414 5.1455 6.9380 6.9415 7.2031 7.2066 14.4091 14.4111 15.2490 15.2520 16.6563 16.6597 17.4016 17.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2500 0.2357 ( 1117 PWs) bands (ev): -7.2137 -7.2131 -5.8430 -5.8413 1.8790 1.8805 3.3152 3.3161 4.7831 4.7857 5.8147 5.8167 6.6173 6.6202 7.4596 7.4601 14.8718 14.8733 15.6651 15.6667 16.8171 16.8197 17.2693 17.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2500-0.3536 ( 1122 PWs) bands (ev): -6.6459 -6.6440 -6.4925 -6.4918 2.1188 2.1190 2.7339 2.7348 5.1861 5.1877 5.7570 5.7596 6.9626 6.9671 7.2348 7.2411 15.0377 15.0389 16.3879 16.3894 16.5575 16.5591 17.1531 17.1540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3750-0.0000 ( 1122 PWs) bands (ev): -6.9766 -6.9761 -5.3217 -5.3191 1.8769 1.8795 3.3372 3.3384 4.0807 4.0818 5.3881 5.3894 5.6257 5.6272 7.0439 7.0477 14.7821 14.7823 15.6706 15.6729 16.5357 16.5378 17.2367 17.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3750 0.1179 ( 1120 PWs) bands (ev): -6.8580 -6.8574 -5.3987 -5.3963 1.3619 1.3637 2.9999 3.0004 4.3953 4.3967 5.5772 5.5782 6.2358 6.2377 6.9679 6.9718 14.8411 14.8427 15.4750 15.4787 16.6521 16.6536 17.5875 17.5888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3750 0.2357 ( 1119 PWs) bands (ev): -6.5330 -6.5322 -5.6495 -5.6478 0.8591 0.8601 2.0848 2.0858 5.1526 5.1538 6.0599 6.0611 6.8042 6.8080 6.9477 6.9518 14.7701 14.7709 15.8098 15.8121 16.7702 16.7716 17.6128 17.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3750-0.3536 ( 1134 PWs) bands (ev): -6.1733 -6.1712 -5.9781 -5.9766 0.7555 0.7561 1.6410 1.6428 5.4989 5.4990 6.1428 6.1437 6.9511 6.9573 7.1038 7.1107 14.7901 14.7914 15.9403 15.9412 16.9794 16.9826 17.6363 17.6383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5000 0.0000 ( 1108 PWs) bands (ev): -6.1616 -6.1616 -5.9411 -5.9401 1.7027 1.7030 3.2499 3.2521 4.5058 4.5067 4.5308 4.5319 5.7561 5.7577 6.8391 6.8445 15.4216 15.4231 15.5479 15.5491 16.0828 16.0875 17.3391 17.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5000 0.1179 ( 1124 PWs) bands (ev): -6.1105 -6.1105 -5.8876 -5.8865 1.2014 1.2016 2.4176 2.4177 5.0251 5.0265 5.3744 5.3761 5.8934 5.8954 6.8705 6.8761 14.9782 14.9784 15.6571 15.6585 16.2099 16.2125 17.8879 17.8894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.2357 ( 1130 PWs) bands (ev): -6.0022 -6.0021 -5.7744 -5.7732 0.4705 0.4706 1.5098 1.5109 5.5623 5.5637 6.3365 6.3382 6.3456 6.3491 6.9253 6.9309 14.5805 14.5811 16.0618 16.0621 16.3768 16.3774 18.0060 18.0078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5000-0.3536 ( 1128 PWs) bands (ev): -5.9444 -5.9444 -5.7144 -5.7131 0.1690 0.1692 1.1635 1.1649 5.7074 5.7085 6.6086 6.6101 6.7496 6.7546 6.9153 6.9212 14.6381 14.6394 15.7396 15.7413 17.0931 17.0945 17.8970 17.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2500-0.0000 ( 1120 PWs) bands (ev): -7.2748 -7.2748 -4.9599 -4.9567 2.4220 2.4269 3.3648 3.3712 3.8741 3.8783 4.9032 4.9039 6.2305 6.2326 6.5075 6.5082 14.1143 14.1145 15.2583 15.2591 16.1598 16.1625 17.6758 17.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2500 0.1179 ( 1115 PWs) bands (ev): -7.1393 -7.1388 -5.1274 -5.1245 2.2226 2.2276 3.0769 3.0796 4.2309 4.2358 4.9143 4.9195 6.2407 6.2459 6.6285 6.6327 14.4660 14.4668 15.3105 15.3116 16.5777 16.5805 17.6097 17.6107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2500 0.2357 ( 1118 PWs) bands (ev): -6.7551 -6.7541 -5.5831 -5.5808 2.0271 2.0308 2.9029 2.9052 3.9118 3.9144 5.1812 5.1835 6.3658 6.3688 7.0279 7.0290 15.0051 15.0066 16.1482 16.1506 16.8112 16.8126 17.3227 17.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2500-0.3536 ( 1108 PWs) bands (ev): -6.2572 -6.2551 -6.1198 -6.1197 2.1474 2.1490 2.5146 2.5151 4.2072 4.2080 4.6882 4.6916 6.8767 6.8800 7.0627 7.0665 15.7465 15.7474 15.8803 15.8804 17.0162 17.0188 17.2540 17.2567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3750-0.0000 ( 1118 PWs) bands (ev): -6.5160 -6.5155 -5.1174 -5.1148 1.8553 1.8572 3.6085 3.6118 4.0520 4.0545 4.3174 4.3188 5.5901 5.5916 6.2083 6.2127 13.5495 13.5507 14.5499 14.5507 15.8450 15.8474 18.3074 18.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3750 0.1179 ( 1114 PWs) bands (ev): -6.4096 -6.4088 -5.1787 -5.1760 1.6670 1.6689 3.0857 3.0866 3.7313 3.7337 5.0531 5.0545 5.8335 5.8366 6.1732 6.1765 13.7974 13.7987 14.5952 14.5970 16.5506 16.5535 18.3156 18.3162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3750 0.2357 ( 1117 PWs) bands (ev): -6.1216 -6.1201 -5.3810 -5.3784 1.3330 1.3347 2.4229 2.4246 3.7684 3.7698 5.1430 5.1450 6.2707 6.2750 6.4008 6.4028 14.3564 14.3579 15.5963 15.5983 17.0383 17.0409 18.5293 18.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3750-0.3536 ( 1114 PWs) bands (ev): -5.8011 -5.7990 -5.6610 -5.6594 1.2162 1.2167 2.1056 2.1081 3.9779 3.9792 4.8637 4.8667 6.4671 6.4699 6.5895 6.5908 15.3918 15.3941 15.6971 15.6980 16.9408 16.9427 18.1825 18.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000 0.0000 ( 1134 PWs) bands (ev): -5.7735 -5.7734 -5.6126 -5.6111 1.5897 1.5903 3.2582 3.2613 4.6281 4.6322 4.7086 4.7098 4.8008 4.8056 6.0388 6.0460 13.6569 13.6575 13.8044 13.8045 15.7181 15.7204 18.4998 18.5005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000 0.1179 ( 1118 PWs) bands (ev): -5.7292 -5.7291 -5.5682 -5.5665 1.3615 1.3620 2.7710 2.7712 4.1664 4.1664 4.9626 4.9626 5.4441 5.4448 6.2072 6.2122 13.5646 13.5652 14.1544 14.1547 16.4843 16.4871 18.4842 18.4846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000 0.2357 ( 1116 PWs) bands (ev): -5.6361 -5.6361 -5.4751 -5.4732 0.9115 0.9120 2.0770 2.0790 4.0583 4.0586 5.3284 5.3296 5.8082 5.8083 6.3440 6.3441 14.1341 14.1353 15.2516 15.2525 17.0906 17.0930 18.5847 18.5851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000-0.3536 ( 1120 PWs) bands (ev): -5.5871 -5.5870 -5.4264 -5.4244 0.6953 0.6957 1.7922 1.7950 4.0960 4.0964 5.5335 5.5369 5.8475 5.8476 6.2997 6.3031 15.2176 15.2210 16.0647 16.0670 16.3886 16.3891 18.3129 18.3188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3750-0.0000 ( 1132 PWs) bands (ev): -5.8677 -5.8677 -5.0091 -5.0070 1.3492 1.3501 3.2315 3.2323 4.1365 4.1374 4.4290 4.4298 5.3910 5.3918 5.8861 5.8901 12.4183 12.4186 13.1584 13.1595 14.8282 14.8298 19.9800 19.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3750 0.1179 ( 1120 PWs) bands (ev): -5.7881 -5.7870 -5.0332 -5.0307 1.4332 1.4343 3.1938 3.1962 3.2770 3.2776 4.8488 4.8489 5.3428 5.3450 5.8691 5.8725 12.9171 12.9196 13.4198 13.4232 15.5955 15.5975 19.8577 19.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3750 0.2357 ( 1121 PWs) bands (ev): -5.5801 -5.5779 -5.1282 -5.1253 1.5855 1.5873 2.5190 2.5207 3.2335 3.2351 4.3401 4.3422 5.4183 5.4222 5.9463 5.9465 13.9526 13.9545 14.7840 14.7861 17.0750 17.0783 18.7306 18.7354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3750-0.3536 ( 1122 PWs) bands (ev): -5.3589 -5.3567 -5.2905 -5.2903 1.6349 1.6376 2.2590 2.2600 3.5698 3.5706 3.6918 3.6956 5.6761 5.6791 5.7447 5.7451 15.3546 15.3578 15.3864 15.3868 17.4820 17.4876 18.0097 18.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5000 0.0000 ( 1126 PWs) bands (ev): -5.2969 -5.2969 -5.2349 -5.2337 1.0276 1.0280 2.8927 2.8935 4.3333 4.3341 4.9426 4.9428 4.9957 4.9960 5.8248 5.8298 12.2444 12.2451 12.3236 12.3245 14.4412 14.4425 19.5766 20.4459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5000 0.1179 ( 1126 PWs) bands (ev): -5.2637 -5.2637 -5.2025 -5.2012 1.1096 1.1102 2.9216 2.9217 3.7827 3.7835 4.5872 4.5887 5.1174 5.1177 5.8568 5.8583 12.6612 12.6622 12.9045 12.9047 15.1833 15.1848 19.9649 20.2937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5000 0.2357 ( 1114 PWs) bands (ev): -5.1951 -5.1951 -5.1358 -5.1343 1.2914 1.2923 2.8682 2.8710 3.1057 3.1069 4.3412 4.3427 4.9230 4.9235 5.5718 5.5740 13.9719 13.9734 14.3899 14.3905 16.7388 16.7414 19.2032 19.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5000-0.3536 ( 1104 PWs) bands (ev): -5.1596 -5.1595 -5.1013 -5.0997 1.3925 1.3937 2.7739 2.7779 2.8429 2.8445 4.4431 4.4457 4.7505 4.7512 5.2790 5.2838 15.1780 15.1808 15.5647 15.5649 17.2520 17.2544 18.5946 18.5987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.0000 ( 1112 PWs) bands (ev): -5.0603 -5.0603 -5.0571 -5.0571 0.6547 0.6547 2.6216 2.6216 4.4061 4.4061 5.0667 5.0667 5.0710 5.0710 5.8971 5.8971 11.7102 11.7102 11.7148 11.7148 13.9287 13.9287 19.1933 19.1933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.1179 ( 1128 PWs) bands (ev): -5.0343 -5.0343 -5.0311 -5.0311 0.8086 0.8086 2.7879 2.7879 4.0410 4.0410 4.7569 4.7569 4.7620 4.7620 5.6005 5.6005 12.4396 12.4396 12.4437 12.4437 14.5768 14.5768 19.6956 20.8857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.2357 ( 1120 PWs) bands (ev): -4.9811 -4.9811 -4.9779 -4.9779 1.2334 1.2334 3.2429 3.2429 3.2647 3.2647 4.2331 4.2331 4.2394 4.2394 4.8804 4.8804 14.1073 14.1073 14.1097 14.1097 16.1819 16.1819 20.0039 20.0039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000-0.3536 ( 1120 PWs) bands (ev): -4.9538 -4.9538 -4.9506 -4.9506 1.6152 1.6152 2.6939 2.6939 3.8495 3.8495 4.0039 4.0039 4.0108 4.0108 4.1803 4.1803 15.2949 15.2949 15.2959 15.2959 17.7717 17.7717 18.6864 18.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.7984 ev ! total energy = -52.48448522 Ry Harris-Foulkes estimate = -52.48448521 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 1.95956842 Ry hartree contribution = 9.63576271 Ry xc contribution = -17.27620471 Ry ewald contribution = -46.80361164 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AlBN2.save init_run : 10.90s CPU 61.24s WALL ( 1 calls) electrons : 29.67s CPU 33.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 3.43s WALL ( 1 calls) potinit : 1.69s CPU 5.33s WALL ( 1 calls) Called by electrons: c_bands : 24.10s CPU 24.60s WALL ( 11 calls) sum_band : 4.07s CPU 4.92s WALL ( 11 calls) v_of_rho : 0.90s CPU 3.54s WALL ( 12 calls) v_h : 0.14s CPU 0.21s WALL ( 12 calls) v_xc : 0.75s CPU 2.42s WALL ( 12 calls) newd : 0.89s CPU 2.00s WALL ( 12 calls) mix_rho : 0.37s CPU 1.49s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.10s WALL ( 1380 calls) cegterg : 23.01s CPU 23.14s WALL ( 660 calls) Called by sum_band: sum_band:bec : 0.29s CPU 0.48s WALL ( 660 calls) addusdens : 0.19s CPU 0.19s WALL ( 11 calls) Called by *egterg: h_psi : 13.68s CPU 15.33s WALL ( 2229 calls) s_psi : 1.19s CPU 1.31s WALL ( 2229 calls) g_psi : 0.02s CPU 0.03s WALL ( 1509 calls) cdiaghg : 4.30s CPU 5.36s WALL ( 2169 calls) cegterg:over : 1.68s CPU 1.33s WALL ( 1509 calls) cegterg:upda : 0.05s CPU 0.12s WALL ( 1509 calls) cegterg:last : 0.00s CPU 0.07s WALL ( 660 calls) Called by h_psi: h_psi:vloc : 10.73s CPU 11.40s WALL ( 2229 calls) h_psi:vnl : 2.94s CPU 3.91s WALL ( 2229 calls) add_vuspsi : 0.41s CPU 1.03s WALL ( 2229 calls) General routines calbec : 3.43s CPU 3.53s WALL ( 2889 calls) fft : 2.17s CPU 5.31s WALL ( 356 calls) ffts : 0.04s CPU 0.13s WALL ( 92 calls) fftw : 12.79s CPU 13.29s WALL ( 190612 calls) interpolate : 0.64s CPU 0.77s WALL ( 92 calls) Parallel routines fft_scatter : 11.93s CPU 13.11s WALL ( 191060 calls) PWSCF : 0m57.45s CPU 3m34.98s WALL This run was terminated on: 17: 3:14 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=