Program PWSCF v.5.1.1 starts on 8Oct2015 at 17: 6:17 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 18 10 3 594 236 41 Max 19 11 4 601 253 48 Sum 885 489 149 28675 11587 2071 bravais-lattice index = 14 lattice parameter (alat) = 5.9329 a.u. unit-cell volume = 295.3353 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 5.932897 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 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 PseudoPot. # 3 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Al 3.00 26.98150 Al( 1.00) Ga 13.00 69.72300 Ga( 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: 28675 G-vectors FFT dimensions: ( 36, 36, 48) Smooth grid: 11587 G-vectors FFT dimensions: ( 25, 25, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 78, 34) NL pseudopotentials 0.06 Mb ( 39, 96) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 596) G-vector shells 0.00 Mb ( 222) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 78, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.10 Mb ( 96, 2, 34) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 25.99501, renormalised to 26.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 97.8 secs per-process dynamical memory: 33.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 107.6 secs total energy = -217.09039430 Ry Harris-Foulkes estimate = -217.55376392 Ry estimated scf accuracy < 1.13533963 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 2.0 total cpu time spent up to now is 113.0 secs total energy = -217.22730936 Ry Harris-Foulkes estimate = -217.24145450 Ry estimated scf accuracy < 0.05918239 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 3.2 total cpu time spent up to now is 118.7 secs total energy = -217.23206074 Ry Harris-Foulkes estimate = -217.23299715 Ry estimated scf accuracy < 0.01359653 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 1.3 total cpu time spent up to now is 122.8 secs total energy = -217.23248204 Ry Harris-Foulkes estimate = -217.23245943 Ry estimated scf accuracy < 0.00043639 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 3.6 total cpu time spent up to now is 129.0 secs total energy = -217.23252634 Ry Harris-Foulkes estimate = -217.23253904 Ry estimated scf accuracy < 0.00003866 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 1.1 total cpu time spent up to now is 133.1 secs total energy = -217.23252363 Ry Harris-Foulkes estimate = -217.23252789 Ry estimated scf accuracy < 0.00001064 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 137.8 secs total energy = -217.23252549 Ry Harris-Foulkes estimate = -217.23252569 Ry estimated scf accuracy < 0.00000149 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 142.2 secs total energy = -217.23252584 Ry Harris-Foulkes estimate = -217.23252607 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 147.2 secs total energy = -217.23252595 Ry Harris-Foulkes estimate = -217.23252594 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.1 total cpu time spent up to now is 151.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1465 PWs) bands (ev): -7.1165 -7.1165 -5.7404 -5.7404 -4.7668 -4.7668 -4.5036 -4.5036 -4.3086 -4.3086 -4.2090 -4.2090 -3.1515 -3.1515 2.9167 2.9167 6.1083 6.1083 6.1316 6.1316 8.3502 8.3502 8.4372 8.4372 8.4467 8.4467 11.2916 11.2916 11.8434 11.8434 16.0693 16.0693 19.6428 19.6428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1454 PWs) bands (ev): -7.0004 -7.0004 -5.7799 -5.7799 -4.7659 -4.7659 -4.5119 -4.5119 -4.3062 -4.3062 -4.2107 -4.2107 -3.3838 -3.3838 3.2570 3.2570 6.2268 6.2268 6.2496 6.2496 7.7131 7.7131 8.2612 8.2612 8.2712 8.2712 11.9207 11.9207 12.2438 12.2438 16.2154 16.2154 19.2122 19.2122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1446 PWs) bands (ev): -6.6852 -6.6852 -5.9305 -5.9305 -4.7615 -4.7615 -4.5407 -4.5407 -4.2957 -4.2957 -4.2189 -4.2189 -3.8159 -3.8159 4.0638 4.0638 6.5463 6.5463 6.5680 6.5680 6.5870 6.5870 7.8311 7.8311 7.8416 7.8416 12.9477 12.9477 13.2434 13.2434 16.5400 16.5400 18.1385 18.1385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1458 PWs) bands (ev): -6.3496 -6.3496 -6.1788 -6.1788 -4.7559 -4.7559 -4.5696 -4.5696 -4.2763 -4.2763 -4.2383 -4.2383 -4.0110 -4.0110 4.7434 4.7434 5.8032 5.8032 6.8321 6.8321 6.8508 6.8508 7.4954 7.4954 7.5019 7.5019 13.6953 13.6953 13.7045 13.7045 16.5828 16.5828 17.6631 17.6631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1455 PWs) bands (ev): -6.9848 -6.9846 -5.7591 -5.7151 -4.7721 -4.7391 -4.5724 -4.4421 -4.3132 -4.2786 -4.2358 -4.2016 -3.1208 -3.0746 3.0456 3.0467 5.4312 5.4547 6.2458 6.2472 7.5289 7.5391 8.1545 8.1647 8.4120 8.4146 12.0321 12.0381 12.4673 12.4772 16.5706 16.5715 19.3016 19.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1455 PWs) bands (ev): -6.8765 -6.8755 -5.7924 -5.7518 -4.7676 -4.7400 -4.5802 -4.4443 -4.3084 -4.2796 -4.2381 -4.2016 -3.3352 -3.2831 3.2729 3.2737 5.6591 5.6818 6.3588 6.3601 6.8777 6.8782 8.2519 8.2539 8.2780 8.2837 12.4526 12.4556 12.7764 12.7830 16.6832 16.6838 18.9677 18.9809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1449 PWs) bands (ev): -6.5890 -6.5825 -5.9158 -5.8880 -4.7512 -4.7419 -4.6021 -4.4515 -4.2909 -4.2845 -4.2465 -4.2006 -3.7511 -3.6891 3.8337 3.8375 5.7206 5.7208 6.4300 6.4492 6.6639 6.6652 7.8588 7.8610 7.9321 7.9476 13.4118 13.4250 13.5488 13.5546 16.8618 16.8637 18.2427 18.2585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1458 PWs) bands (ev): -6.3111 -6.2865 -6.1035 -6.0996 -4.7429 -4.7347 -4.6187 -4.4595 -4.2951 -4.2724 -4.2546 -4.1974 -3.9487 -3.8948 4.3624 4.3686 5.0759 5.0781 6.9339 6.9347 7.0160 7.0286 7.3797 7.4055 7.5456 7.5467 13.9943 13.9980 14.1263 14.1491 16.7083 16.7142 17.9631 17.9702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1461 PWs) bands (ev): -6.6378 -6.6327 -5.7770 -5.7068 -4.7578 -4.6576 -4.6115 -4.3969 -4.3049 -4.2683 -4.1995 -4.1941 -3.0763 -2.9968 3.3063 3.3104 4.3946 4.4215 6.0236 6.0325 6.5963 6.5989 7.5332 7.5469 8.2984 8.3026 13.1870 13.2021 13.7192 13.7225 17.3622 17.3642 18.6668 18.6679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1452 PWs) bands (ev): -6.5530 -6.5511 -5.7961 -5.7349 -4.7479 -4.6602 -4.6023 -4.3950 -4.2985 -4.2682 -4.1969 -4.1918 -3.2206 -3.1356 3.0709 3.0767 4.9055 4.9224 5.5636 5.5732 6.6930 6.6952 7.8870 7.8910 8.1867 8.1906 13.3449 13.3540 13.9096 13.9127 17.2743 17.2763 18.4515 18.4562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1459 PWs) bands (ev): -6.3503 -6.3368 -5.8608 -5.8292 -4.7196 -4.6632 -4.5817 -4.3873 -4.2793 -4.2663 -4.1841 -4.1830 -3.5409 -3.4426 3.0510 3.0553 4.3503 4.3504 6.3047 6.3249 6.9501 6.9519 7.8976 7.9003 7.9660 7.9748 13.8168 13.8224 14.4951 14.5007 16.9528 16.9570 18.1894 18.1957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1472 PWs) bands (ev): -6.2014 -6.1528 -5.9472 -5.9349 -4.6983 -4.6638 -4.5688 -4.3790 -4.2651 -4.2632 -4.1704 -4.1644 -3.7300 -3.6227 3.3146 3.3196 3.7509 3.7533 7.1741 7.1744 7.2509 7.2580 7.4332 7.4585 7.6587 7.6607 14.3036 14.3172 14.7637 14.7781 16.8707 16.8868 17.7733 17.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1454 PWs) bands (ev): -6.2319 -6.2095 -5.8174 -5.7474 -4.7171 -4.6481 -4.4677 -4.3719 -4.2926 -4.2826 -4.1160 -3.9894 -3.2400 -3.1326 3.1114 3.1258 4.4063 4.4088 4.8577 4.8770 6.5848 6.5998 7.0917 7.0953 8.0434 8.0483 14.4413 14.4656 15.0160 15.0190 17.0516 17.0728 17.8959 17.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1456 PWs) bands (ev): -6.1902 -6.1772 -5.8172 -5.7637 -4.7052 -4.6486 -4.4525 -4.3717 -4.2845 -4.2776 -4.0947 -3.9724 -3.2681 -3.1632 2.6259 2.6380 3.9642 3.9669 5.4775 5.4945 7.1292 7.1390 7.1571 7.1601 7.9975 8.0020 14.3325 14.3485 15.1270 15.1333 16.7206 16.7347 17.7360 17.7494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1471 PWs) bands (ev): -6.1140 -6.0952 -5.8138 -5.8063 -4.6789 -4.6481 -4.4276 -4.3710 -4.2665 -4.2643 -4.0258 -3.9203 -3.3578 -3.2574 2.1811 2.1912 3.1148 3.1185 6.6570 6.6713 7.3190 7.3215 7.7389 7.7400 7.8717 7.8754 14.0393 14.0401 15.3479 15.3517 16.4791 16.4876 17.7883 17.7920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1470 PWs) bands (ev): -6.0837 -6.0348 -5.8398 -5.8099 -4.6642 -4.6472 -4.4178 -4.3705 -4.2574 -4.2556 -3.9678 -3.8748 -3.4308 -3.3311 2.1201 2.1311 2.6822 2.6880 7.4368 7.4466 7.4516 7.4554 7.6919 7.7024 7.7641 7.7657 13.9826 13.9921 15.0583 15.0628 17.2742 17.2797 17.5037 17.5286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1432 PWs) bands (ev): -5.9840 -5.9840 -5.8568 -5.8568 -4.6730 -4.6730 -4.3801 -4.3801 -4.2828 -4.2828 -3.7850 -3.7850 -3.4872 -3.4872 3.0470 3.0470 4.0095 4.0095 5.4417 5.4417 5.6418 5.6418 7.5593 7.5593 7.6805 7.6805 15.7115 15.7115 15.7835 15.7835 16.3254 16.3254 16.8040 16.8040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1452 PWs) bands (ev): -5.9915 -5.9915 -5.8398 -5.8398 -4.6668 -4.6668 -4.3798 -4.3798 -4.2759 -4.2759 -3.7719 -3.7719 -3.4302 -3.4302 2.5578 2.5578 3.3444 3.3444 6.1877 6.1877 6.2843 6.2843 7.5648 7.5648 7.7081 7.7081 15.1331 15.1331 15.8856 15.8856 16.4910 16.4910 16.5523 16.5523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1468 PWs) bands (ev): -6.0067 -6.0067 -5.8049 -5.8049 -4.6544 -4.6544 -4.3793 -4.3793 -4.2613 -4.2613 -3.7446 -3.7446 -3.3067 -3.3067 1.8753 1.8753 2.5634 2.5634 7.1471 7.1471 7.3250 7.3250 7.5760 7.5760 7.7647 7.7647 14.1869 14.1869 15.3667 15.3667 17.0307 17.0307 17.1214 17.1214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1436 PWs) bands (ev): -6.0141 -6.0141 -5.7873 -5.7873 -4.6479 -4.6479 -4.3789 -4.3789 -4.2533 -4.2533 -3.7297 -3.7297 -3.2399 -3.2399 1.6006 1.6006 2.2597 2.2597 7.5497 7.5497 7.5825 7.5825 7.7896 7.7896 7.8230 7.8230 13.7381 13.7381 15.0406 15.0406 17.5256 17.5256 17.7892 17.7892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1447 PWs) bands (ev): -6.8580 -6.8575 -5.7613 -5.7008 -4.7676 -4.7250 -4.5884 -4.4217 -4.3124 -4.2569 -4.2419 -4.2096 -3.0766 -3.0178 3.1692 3.1707 5.5474 5.5511 5.6039 5.6288 7.1700 7.1723 7.9766 7.9789 8.0365 8.0387 12.6384 12.6387 13.0449 13.0551 16.9847 16.9850 18.7509 18.7524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1459 PWs) bands (ev): -6.7586 -6.7550 -5.7902 -5.7332 -4.7641 -4.7252 -4.5908 -4.4204 -4.3110 -4.2573 -4.2403 -4.2095 -3.2730 -3.2073 3.3127 3.3153 5.6209 5.6390 5.9181 5.9444 6.5507 6.5558 7.8046 7.8173 8.2643 8.2728 12.9726 12.9811 13.3175 13.3265 17.0683 17.0687 18.6745 18.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1461 PWs) bands (ev): -6.4984 -6.4857 -5.8941 -5.8513 -4.7550 -4.7248 -4.5859 -4.4196 -4.3125 -4.2580 -4.2276 -4.2082 -3.6691 -3.5916 3.7234 3.7274 5.4534 5.4573 5.9807 5.9897 6.7703 6.7909 7.2999 7.3153 8.1883 8.1948 13.8223 13.8326 14.0318 14.0457 17.0827 17.0859 18.3231 18.3631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1466 PWs) bands (ev): -6.2655 -6.2330 -6.0359 -6.0263 -4.7496 -4.7258 -4.5642 -4.4277 -4.3237 -4.2580 -4.2066 -4.2040 -3.8708 -3.7999 4.1587 4.1659 4.8218 4.8245 6.3362 6.3392 6.8612 6.8688 7.4239 7.4446 7.7759 7.7883 14.3766 14.3789 14.6164 14.6481 16.7409 16.7481 18.2370 18.2752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1442 PWs) bands (ev): -6.5278 -6.5228 -5.7675 -5.6887 -4.7565 -4.6530 -4.5915 -4.3900 -4.3056 -4.2466 -4.2104 -4.1745 -3.0280 -2.9490 3.4042 3.4083 4.5417 4.5675 5.9218 5.9299 5.9813 6.0008 7.4554 7.4694 7.8055 7.8205 13.5555 13.5691 14.1335 14.1368 17.3473 17.3532 18.3531 18.3616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1449 PWs) bands (ev): -6.4548 -6.4460 -5.7850 -5.7119 -4.7534 -4.6491 -4.5785 -4.3867 -4.3057 -4.2402 -4.2034 -4.1697 -3.1612 -3.0765 3.1900 3.1967 4.8952 4.9134 5.4776 5.4861 6.2364 6.2622 7.5983 7.6083 7.8217 7.8373 13.7551 13.7689 14.3634 14.3660 17.2597 17.2695 18.2936 18.3016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1461 PWs) bands (ev): -6.2792 -6.2546 -5.8414 -5.7885 -4.7481 -4.6377 -4.5353 -4.3813 -4.3062 -4.2290 -4.1683 -4.1462 -3.4651 -3.3680 3.1465 3.1520 4.3685 4.3714 5.7931 5.8076 6.8961 6.9138 7.1728 7.1879 8.0518 8.0597 14.3257 14.3379 15.0005 15.0047 16.7920 16.8040 18.0028 18.0316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1472 PWs) bands (ev): -6.1550 -6.1051 -5.8999 -5.8776 -4.7460 -4.6311 -4.4951 -4.3826 -4.3066 -4.2250 -4.1364 -4.1037 -3.6516 -3.5493 3.3686 3.3715 3.8196 3.8228 6.3037 6.3089 6.5875 6.5979 7.6041 7.6155 7.8464 7.8566 14.8855 14.8946 15.2933 15.3150 16.6392 16.6527 17.3768 17.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1459 PWs) bands (ev): -6.1541 -6.1321 -5.7945 -5.7168 -4.7416 -4.5886 -4.4912 -4.3755 -4.3029 -4.2471 -4.0778 -3.9530 -3.1800 -3.0803 3.1770 3.1903 4.4734 4.4792 4.9079 4.9294 6.5091 6.5298 6.6289 6.6354 7.5643 7.5834 14.4022 14.4225 14.9990 15.0034 16.9000 16.9205 17.8734 17.8892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1453 PWs) bands (ev): -6.1227 -6.1028 -5.7971 -5.7279 -4.7398 -4.5790 -4.4769 -4.3745 -4.3007 -4.2417 -4.0452 -3.9293 -3.2077 -3.1090 2.7582 2.7703 4.0270 4.0300 5.4009 5.4200 6.6951 6.7186 7.0551 7.0705 7.4861 7.5033 14.4328 14.4501 15.1588 15.1673 16.6220 16.6399 17.5735 17.5838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1460 PWs) bands (ev): -6.0647 -6.0334 -5.8060 -5.7513 -4.7369 -4.5587 -4.4482 -4.3732 -4.2944 -4.2314 -3.9520 -3.8569 -3.2976 -3.2007 2.3377 2.3486 3.2405 3.2430 6.1636 6.1803 7.0863 7.0995 7.3110 7.3320 7.6127 7.6288 14.5349 14.5476 15.6800 15.6923 16.1236 16.1336 17.2601 17.2786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1460 PWs) bands (ev): -6.0389 -5.9892 -5.8178 -5.7613 -4.7358 -4.5487 -4.4334 -4.3729 -4.2898 -4.2262 -3.8797 -3.7952 -3.3723 -3.2765 2.2654 2.2766 2.8429 2.8471 6.6844 6.7028 6.8003 6.8073 7.5802 7.5923 7.7478 7.7589 14.6653 14.6741 15.6039 15.6080 16.6415 16.6461 16.8196 16.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1456 PWs) bands (ev): -5.9459 -5.9318 -5.8380 -5.7826 -4.7346 -4.5728 -4.4374 -4.3699 -4.3023 -4.2441 -3.7249 -3.7082 -3.4307 -3.4295 3.0789 3.0801 4.0474 4.0532 5.5257 5.5264 5.7132 5.7158 7.1048 7.1345 7.1402 7.1431 15.0167 15.0205 15.1895 15.2043 16.6113 16.6230 17.5545 17.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1460 PWs) bands (ev): -5.9527 -5.9404 -5.8259 -5.7687 -4.7337 -4.5618 -4.4330 -4.3700 -4.2988 -4.2389 -3.7004 -3.6957 -3.3765 -3.3756 2.6521 2.6551 3.4598 3.4627 6.1256 6.1268 6.1744 6.1766 7.1702 7.1738 7.2022 7.2340 14.9557 14.9710 15.1780 15.1800 16.4833 16.4896 17.1063 17.1080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1452 PWs) bands (ev): -5.9668 -5.9573 -5.8019 -5.7400 -4.7320 -4.5410 -4.4244 -4.3699 -4.2905 -4.2282 -3.6676 -3.6508 -3.2613 -3.2583 2.0240 2.0283 2.7321 2.7329 6.7933 6.8062 6.8302 6.8343 7.2852 7.2886 7.4634 7.4692 14.5801 14.5894 15.5101 15.5103 16.4928 16.5001 16.7552 16.7580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1468 PWs) bands (ev): -5.9739 -5.9655 -5.7902 -5.7255 -4.7315 -4.5315 -4.4202 -4.3699 -4.2855 -4.2229 -3.6517 -3.6248 -3.1991 -3.1958 1.7650 1.7696 2.4452 2.4453 7.0005 7.0285 7.0301 7.0355 7.4096 7.4101 7.6218 7.6402 14.4532 14.4584 15.6204 15.6223 16.5289 16.5385 16.8564 16.8628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1453 PWs) bands (ev): -6.2504 -6.2482 -5.7496 -5.6610 -4.7362 -4.6243 -4.5325 -4.3856 -4.2814 -4.2498 -4.1450 -4.0874 -2.9586 -2.8791 3.5201 3.5250 4.8199 4.8216 5.1678 5.2087 5.4263 5.4311 7.1435 7.1509 7.1771 7.1823 13.6752 13.6755 14.5704 14.5709 16.7881 16.7905 19.0056 19.0139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1453 PWs) bands (ev): -6.2105 -6.1895 -5.7624 -5.6748 -4.7362 -4.6174 -4.5104 -4.3836 -4.2821 -4.2485 -4.1137 -4.0702 -3.0522 -2.9675 3.3737 3.3805 4.5636 4.5915 4.9592 4.9640 6.0605 6.0870 6.8940 6.9054 7.3977 7.4171 14.0411 14.0553 14.7112 14.7152 16.8859 16.8919 18.3381 18.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1457 PWs) bands (ev): -6.1095 -6.0648 -5.7938 -5.7215 -4.7366 -4.6048 -4.4510 -4.3817 -4.2835 -4.2447 -4.0285 -3.9952 -3.2861 -3.1908 3.2332 3.2397 4.1516 4.1681 4.9405 4.9469 6.2666 6.2786 7.0358 7.0482 7.6965 7.7128 14.9463 14.9653 15.2101 15.2191 16.6962 16.7048 17.4893 17.5156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1432 PWs) bands (ev): -6.0436 -5.9904 -5.7924 -5.7871 -4.7368 -4.5992 -4.4068 -4.3888 -4.2841 -4.2419 -3.9511 -3.9148 -3.4477 -3.3501 3.3191 3.3210 3.7423 3.7606 5.3805 5.3830 5.6833 5.6928 7.5413 7.5445 7.7224 7.7295 15.7049 15.7066 15.9817 15.9885 16.1368 16.1376 16.6337 16.6374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1460 PWs) bands (ev): -5.9699 -5.9534 -5.7452 -5.6603 -4.7201 -4.5604 -4.4661 -4.3747 -4.2749 -4.2516 -3.8984 -3.8194 -3.0525 -2.9694 3.1858 3.1957 4.4444 4.4531 5.1208 5.1429 5.6646 5.7015 6.5822 6.5990 6.8078 6.8255 13.4535 13.4630 14.1665 14.1744 16.4257 16.4301 18.4920 18.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1452 PWs) bands (ev): -5.9652 -5.9287 -5.7536 -5.6651 -4.7202 -4.5553 -4.4481 -4.3735 -4.2742 -4.2487 -3.8506 -3.7772 -3.0739 -2.9888 3.0266 3.0368 4.1108 4.1166 4.8701 4.8920 6.3160 6.3415 6.5269 6.5448 6.8837 6.8938 13.8113 13.8254 14.2195 14.2235 16.6617 16.6652 18.1142 18.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1450 PWs) bands (ev): -5.9446 -5.8928 -5.7625 -5.6821 -4.7207 -4.5467 -4.4126 -4.3706 -4.2720 -4.2428 -3.7253 -3.6589 -3.1496 -3.0614 2.7499 2.7608 3.5386 3.5434 5.0121 5.0291 6.0860 6.0997 7.0262 7.0365 7.1341 7.1562 14.5647 14.5786 14.8988 14.9027 16.6713 16.6758 17.5313 17.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1440 PWs) bands (ev): -5.9300 -5.8831 -5.7561 -5.6979 -4.7209 -4.5431 -4.3964 -4.3686 -4.2703 -4.2397 -3.6271 -3.5710 -3.2186 -3.1322 2.6585 2.6687 3.2578 3.2627 5.3554 5.3833 5.6490 5.6572 7.1941 7.2095 7.3185 7.3299 15.3969 15.4033 15.7102 15.7228 16.0204 16.0217 16.8339 16.8344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1456 PWs) bands (ev): -5.8431 -5.8202 -5.7601 -5.6782 -4.7172 -4.5356 -4.4449 -4.3647 -4.2729 -4.2455 -3.5136 -3.5088 -3.2834 -3.2798 2.9980 3.0017 4.0350 4.0440 5.7369 5.7377 5.8951 5.9028 6.2102 6.2603 6.4331 6.4394 13.5312 13.5349 13.6558 13.6749 16.3494 16.3542 18.1603 18.1627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1444 PWs) bands (ev): -5.8499 -5.8292 -5.7582 -5.6746 -4.7173 -4.5323 -4.4316 -4.3645 -4.2720 -4.2417 -3.4864 -3.4787 -3.2359 -3.2341 2.8030 2.8083 3.7203 3.7255 5.5784 5.6001 5.7540 5.7551 6.6639 6.6649 6.6943 6.7055 13.7195 13.7328 13.8153 13.8174 16.6138 16.6173 17.9970 17.9992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1452 PWs) bands (ev): -5.8637 -5.8469 -5.7547 -5.6673 -4.7178 -4.5266 -4.4061 -4.3638 -4.2697 -4.2345 -3.4375 -3.4072 -3.1370 -3.1370 2.4201 2.4278 3.2025 3.2033 5.5156 5.5471 5.8708 5.8711 6.8831 6.8837 6.9730 6.9854 14.3227 14.3242 14.6841 14.6882 16.6374 16.6394 17.5344 17.5357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1444 PWs) bands (ev): -5.8706 -5.8555 -5.7529 -5.6634 -4.7179 -4.5240 -4.3939 -4.3632 -4.2681 -4.2309 -3.4107 -3.3701 -3.0855 -3.0852 2.2358 2.2442 2.9765 2.9772 5.5679 5.6053 5.9544 5.9551 6.9134 6.9138 6.9803 7.0037 15.2442 15.2492 15.5565 15.5613 15.9281 15.9355 16.8784 16.8790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1455 PWs) bands (ev): -5.7999 -5.7909 -5.7008 -5.6306 -4.6680 -4.5818 -4.3977 -4.3549 -4.2621 -4.2385 -3.5587 -3.5333 -3.0004 -2.9352 2.8135 2.8233 4.0276 4.0341 5.5521 5.5744 5.5950 5.6081 6.4064 6.4235 6.4361 6.4451 12.4716 12.4728 12.9863 12.9996 15.7383 15.7393 17.7289 17.7297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1459 PWs) bands (ev): -5.8187 -5.7646 -5.7216 -5.6340 -4.6678 -4.5782 -4.3858 -4.3534 -4.2596 -4.2380 -3.5100 -3.4752 -2.9994 -2.9305 2.8758 2.8852 3.9961 3.9999 4.6809 4.7119 6.1046 6.1237 6.3331 6.3579 6.4226 6.4302 12.9927 13.0112 13.1762 13.1856 16.2115 16.2121 17.9388 17.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1451 PWs) bands (ev): -5.8256 -5.7687 -5.7242 -5.6531 -4.6673 -4.5717 -4.3632 -4.3501 -4.2541 -4.2370 -3.3823 -3.3408 -3.0178 -2.9434 2.9642 2.9715 3.7842 3.8039 4.3476 4.3607 5.4486 5.4600 6.3559 6.3853 6.6885 6.6985 13.9373 13.9455 14.2699 14.2732 16.9977 16.9990 18.2738 18.2876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1452 PWs) bands (ev): -5.8200 -5.7925 -5.6983 -5.6769 -4.6670 -4.5689 -4.3525 -4.3489 -4.2510 -4.2367 -3.2740 -3.2693 -3.0469 -2.9761 2.9738 2.9796 3.5996 3.6239 4.7333 4.7451 4.7718 4.7752 6.5043 6.5303 6.5951 6.5986 14.8624 14.8690 14.9883 14.9945 16.9793 16.9803 17.6466 17.6650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1456 PWs) bands (ev): -5.7432 -5.7314 -5.6743 -5.6252 -4.6538 -4.5851 -4.3742 -4.3439 -4.2478 -4.2329 -3.2338 -3.2214 -3.1137 -3.0986 2.5576 2.5643 3.7633 3.7690 5.9268 5.9705 5.9876 5.9906 6.0787 6.0941 6.1942 6.1971 12.2599 12.2644 12.3017 12.3138 15.4637 15.4639 17.3927 17.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1454 PWs) bands (ev): -5.7504 -5.7396 -5.6815 -5.6312 -4.6533 -4.5824 -4.3651 -4.3418 -4.2455 -4.2326 -3.1957 -3.1900 -3.0754 -3.0611 2.6254 2.6323 3.7867 3.7911 5.3055 5.3341 5.5205 5.5250 6.3373 6.3473 6.3688 6.3713 12.6985 12.7053 12.7468 12.7485 15.9810 15.9814 17.7143 17.7155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1448 PWs) bands (ev): -5.7648 -5.7557 -5.6952 -5.6427 -4.6521 -4.5773 -4.3478 -4.3375 -4.2414 -4.2319 -3.1249 -3.1179 -2.9971 -2.9838 2.7658 2.7732 3.7866 3.7870 4.7182 4.7504 5.1470 5.1491 6.1485 6.1746 6.2333 6.2392 13.8200 13.8243 13.9361 13.9394 16.9474 16.9487 18.2985 18.3002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1456 PWs) bands (ev): -5.7719 -5.7636 -5.7018 -5.6483 -4.6516 -4.5749 -4.3396 -4.3352 -4.2395 -4.2315 -3.0911 -3.0782 -2.9569 -2.9440 2.8350 2.8427 3.7480 3.7503 4.5161 4.5505 5.0854 5.0854 5.9708 6.0039 6.0874 6.0944 14.6934 14.6984 14.7873 14.7904 17.1889 17.1956 18.2019 18.2032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1480 PWs) bands (ev): -5.7068 -5.7068 -5.6218 -5.6218 -4.6170 -4.6170 -4.3385 -4.3385 -4.2285 -4.2285 -3.0885 -3.0885 -3.0083 -3.0083 2.2616 2.2616 3.5705 3.5705 6.0541 6.0541 6.1165 6.1165 6.1306 6.1306 6.1965 6.1965 11.7485 11.7485 11.7624 11.7624 15.0819 15.0819 17.0768 17.0768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1456 PWs) bands (ev): -5.7152 -5.7152 -5.6304 -5.6304 -4.6153 -4.6153 -4.3333 -4.3333 -4.2279 -4.2279 -3.0540 -3.0540 -2.9739 -2.9739 2.3953 2.3953 3.6805 3.6805 5.7148 5.7148 5.8382 5.8382 5.8648 5.8648 5.9789 5.9789 12.3512 12.3512 12.3675 12.3675 15.6345 15.6345 17.4802 17.4802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1464 PWs) bands (ev): -5.7320 -5.7320 -5.6473 -5.6473 -4.6122 -4.6122 -4.3230 -4.3230 -4.2268 -4.2268 -2.9840 -2.9840 -2.9042 -2.9042 2.7496 2.7496 3.9764 3.9764 4.9862 4.9862 5.3764 5.3764 5.4121 5.4121 5.4800 5.4800 13.6878 13.6878 13.6997 13.6997 16.8934 16.8934 18.4734 18.4734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1448 PWs) bands (ev): -5.7401 -5.7401 -5.6555 -5.6555 -4.6104 -4.6104 -4.3179 -4.3179 -4.2262 -4.2262 -2.9484 -2.9484 -2.8687 -2.8687 3.0254 3.0254 4.2223 4.2223 4.5409 4.5409 5.1383 5.1383 5.1752 5.1752 5.2131 5.2131 14.5483 14.5483 14.5490 14.5490 17.7856 17.7856 19.4240 19.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.6149 ev ! total energy = -217.23252595 Ry Harris-Foulkes estimate = -217.23252595 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.71907867 Ry hartree contribution = 81.47553676 Ry xc contribution = -57.99307271 Ry ewald contribution = -125.99591133 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AlGaN2.save init_run : 6.06s CPU 27.46s WALL ( 1 calls) electrons : 50.18s CPU 54.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.81s CPU 3.84s WALL ( 1 calls) potinit : 0.61s CPU 2.98s WALL ( 1 calls) Called by electrons: c_bands : 41.31s CPU 41.94s WALL ( 10 calls) sum_band : 7.04s CPU 8.12s WALL ( 10 calls) v_of_rho : 0.22s CPU 1.62s WALL ( 11 calls) v_h : 0.04s CPU 0.04s WALL ( 11 calls) v_xc : 0.18s CPU 0.92s WALL ( 11 calls) newd : 1.40s CPU 1.54s WALL ( 11 calls) mix_rho : 0.35s CPU 1.63s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.14s WALL ( 1260 calls) cegterg : 39.24s CPU 39.47s WALL ( 600 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.95s WALL ( 600 calls) addusdens : 0.39s CPU 0.39s WALL ( 10 calls) Called by *egterg: h_psi : 21.25s CPU 22.61s WALL ( 2026 calls) s_psi : 2.52s CPU 2.59s WALL ( 2026 calls) g_psi : 0.02s CPU 0.03s WALL ( 1366 calls) cdiaghg : 8.86s CPU 9.82s WALL ( 1966 calls) cegterg:over : 3.49s CPU 3.03s WALL ( 1366 calls) cegterg:upda : 0.06s CPU 0.30s WALL ( 1366 calls) cegterg:last : 0.03s CPU 0.16s WALL ( 600 calls) Called by h_psi: h_psi:vloc : 16.42s CPU 17.10s WALL ( 2026 calls) h_psi:vnl : 4.81s CPU 5.47s WALL ( 2026 calls) add_vuspsi : 1.07s CPU 1.81s WALL ( 2026 calls) General routines calbec : 5.27s CPU 4.78s WALL ( 2626 calls) fft : 0.89s CPU 2.52s WALL ( 325 calls) ffts : 0.28s CPU 0.41s WALL ( 84 calls) fftw : 19.67s CPU 20.08s WALL ( 241640 calls) interpolate : 0.45s CPU 0.58s WALL ( 84 calls) Parallel routines fft_scatter : 16.57s CPU 16.18s WALL ( 242049 calls) PWSCF : 1m16.48s CPU 2m38.89s WALL This run was terminated on: 17: 8:49 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=