Program PWSCF v.5.1.1 starts on 8Oct2015 at 16:39: 2 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 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 16 9 2 498 193 30 Max 17 10 3 503 205 41 Sum 793 437 137 24005 9613 1739 bravais-lattice index = 14 lattice parameter (alat) = 5.5561 a.u. unit-cell volume = 242.5604 (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 = 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)= 5.556078 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 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) B 3.00 10.81100 B( 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: 24005 G-vectors FFT dimensions: ( 32, 32, 45) Smooth grid: 9613 G-vectors FFT dimensions: ( 24, 24, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 54, 34) NL pseudopotentials 0.03 Mb ( 27, 76) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 503) G-vector shells 0.00 Mb ( 195) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 54, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.08 Mb ( 76, 2, 34) Arrays for rho mixing 0.12 Mb ( 1024, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 25.99699, renormalised to 26.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 57.5 secs per-process dynamical memory: 30.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 65.8 secs total energy = -218.18568612 Ry Harris-Foulkes estimate = -218.48756964 Ry estimated scf accuracy < 0.76037747 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 2.0 total cpu time spent up to now is 70.2 secs total energy = -218.27744395 Ry Harris-Foulkes estimate = -218.28751125 Ry estimated scf accuracy < 0.04759494 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.7 total cpu time spent up to now is 74.4 secs total energy = -218.27859907 Ry Harris-Foulkes estimate = -218.28024312 Ry estimated scf accuracy < 0.01340366 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.16E-05, avg # of iterations = 2.3 total cpu time spent up to now is 78.1 secs total energy = -218.27942499 Ry Harris-Foulkes estimate = -218.27943243 Ry estimated scf accuracy < 0.00103038 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-06, avg # of iterations = 3.9 total cpu time spent up to now is 82.7 secs total energy = -218.27949629 Ry Harris-Foulkes estimate = -218.27951163 Ry estimated scf accuracy < 0.00005709 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 2.3 total cpu time spent up to now is 87.2 secs total energy = -218.27950585 Ry Harris-Foulkes estimate = -218.27950683 Ry estimated scf accuracy < 0.00000534 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 90.9 secs total energy = -218.27950694 Ry Harris-Foulkes estimate = -218.27950703 Ry estimated scf accuracy < 0.00000078 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 95.0 secs total energy = -218.27950714 Ry Harris-Foulkes estimate = -218.27950712 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-10, avg # of iterations = 2.5 total cpu time spent up to now is 99.7 secs total energy = -218.27950717 Ry Harris-Foulkes estimate = -218.27950724 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 103.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1197 PWs) bands (ev): -7.5774 -7.5774 -5.4411 -5.4411 -3.7356 -3.7356 -3.4680 -3.4680 -3.2885 -3.2885 -3.0778 -3.0778 -2.0662 -2.0662 2.7611 2.7611 6.2182 6.2182 6.2376 6.2376 9.7540 9.7540 9.8292 9.8292 9.8405 9.8405 13.1846 13.1846 13.5628 13.5628 17.1490 17.1490 17.7133 17.7133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1201 PWs) bands (ev): -7.4311 -7.4311 -5.5419 -5.5419 -3.7356 -3.7356 -3.4816 -3.4816 -3.2891 -3.2891 -3.0818 -3.0818 -2.4137 -2.4137 3.3541 3.3541 6.3909 6.3909 6.4098 6.4098 9.0800 9.0800 9.5068 9.5068 9.5209 9.5209 13.2455 13.2455 14.3549 14.3549 17.2578 17.2578 17.9952 17.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -7.0190 -7.0190 -5.8800 -5.8800 -3.7300 -3.7300 -3.5318 -3.5318 -3.2908 -3.2908 -3.1131 -3.1131 -2.9209 -2.9209 4.6707 4.6707 6.8686 6.8686 6.8847 6.8847 7.7164 7.7164 8.7577 8.7577 8.7790 8.7790 13.6334 13.6334 15.5842 15.5842 17.2948 17.2948 18.2999 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 = 0.0000 0.0000-0.3536 ( 1184 PWs) bands (ev): -6.4497 -6.4497 -6.4249 -6.4249 -3.7162 -3.7162 -3.5919 -3.5919 -3.2932 -3.2932 -3.1962 -3.1962 -3.0279 -3.0279 6.1339 6.1339 6.2536 6.2536 7.3305 7.3305 7.3346 7.3346 8.1739 8.1739 8.2048 8.2048 13.8858 13.8858 16.1934 16.1934 17.1503 17.1503 18.3979 18.3980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1199 PWs) bands (ev): -7.4092 -7.4088 -5.4512 -5.4192 -3.7543 -3.6993 -3.5517 -3.4159 -3.2927 -3.2367 -3.1151 -3.0799 -1.9932 -1.9360 2.8722 2.8758 5.4685 5.4870 6.3892 6.3909 8.8278 8.8442 9.3713 9.3814 9.7715 9.7748 13.7417 13.7491 14.3514 14.3585 17.5708 17.5815 17.7981 17.7993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1186 PWs) bands (ev): -7.2694 -7.2685 -5.5399 -5.5111 -3.7500 -3.7036 -3.5660 -3.4198 -3.2860 -3.2412 -3.1199 -3.0807 -2.3223 -2.2570 3.3210 3.3215 5.7616 5.7808 6.5528 6.5542 7.9778 7.9796 9.4847 9.4872 9.5339 9.5449 13.8273 13.8285 14.8096 14.8140 17.6412 17.6413 18.0140 18.0152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1189 PWs) bands (ev): -6.8794 -6.8762 -5.8365 -5.8177 -3.7316 -3.7152 -3.6036 -3.4270 -3.2695 -3.2591 -3.1457 -3.0833 -2.8447 -2.7875 4.2788 4.2866 6.4145 6.4165 6.8880 6.9077 7.0007 7.0012 8.8106 8.8121 8.9672 8.9915 14.1718 14.1723 15.8235 15.8326 17.6593 17.6660 18.4497 18.4524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -6.3780 -6.3641 -6.2986 -6.2956 -3.7249 -3.7088 -3.6283 -3.4275 -3.3435 -3.2152 -3.1792 -3.0945 -3.0216 -3.0011 5.2753 5.2964 5.5319 5.5328 7.4119 7.4143 7.5336 7.5464 8.1494 8.1943 8.2928 8.2970 14.4075 14.4092 16.4712 16.4742 17.6342 17.6392 18.3639 18.3647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -6.9456 -6.9445 -5.4698 -5.4191 -3.7503 -3.6217 -3.6002 -3.3794 -3.2633 -3.1791 -3.1203 -3.1066 -1.8786 -1.7831 3.0746 3.0832 4.4055 4.4259 6.8387 6.8414 6.9739 6.9925 8.3507 8.3651 9.5589 9.5644 14.5383 14.5414 15.9066 15.9209 17.7287 17.7328 17.9383 17.9388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1186 PWs) bands (ev): -6.8276 -6.8275 -5.5302 -5.4856 -3.7378 -3.6250 -3.5954 -3.3766 -3.2550 -3.1833 -3.1207 -3.1064 -2.1033 -2.0002 2.9035 2.9086 5.1706 5.1858 6.1506 6.1648 6.9728 6.9752 8.8839 8.8845 9.3671 9.3714 14.5565 14.5567 15.9415 15.9463 17.9347 17.9375 17.9967 17.9983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1199 PWs) bands (ev): -6.5142 -6.5083 -5.7264 -5.6992 -3.6999 -3.6228 -3.5879 -3.3537 -3.2251 -3.2024 -3.1211 -3.1031 -2.5644 -2.4479 3.0800 3.0815 4.8527 4.8528 6.6546 6.6796 7.3268 7.3268 8.8997 8.9015 8.9634 8.9788 14.7099 14.7100 16.4426 16.4501 17.9463 17.9489 18.1286 18.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1202 PWs) bands (ev): -6.1910 -6.1633 -5.9908 -5.9890 -3.6698 -3.6185 -3.5826 -3.2813 -3.2653 -3.1929 -3.1208 -3.0932 -2.8088 -2.6958 3.6043 3.6237 3.9558 3.9728 7.6124 7.6159 7.7977 7.8049 8.3193 8.3582 8.5573 8.5617 14.8990 14.9009 17.0994 17.1106 17.5630 17.5640 18.2040 18.2075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -6.3365 -6.3268 -5.5566 -5.5081 -3.6999 -3.6138 -3.4360 -3.3248 -3.2454 -3.2240 -3.0695 -2.9302 -2.1188 -1.9845 3.0868 3.0986 4.6029 4.6073 5.1864 5.2076 7.0096 7.0255 7.4548 7.4588 9.1723 9.1780 15.3202 15.3216 17.4057 17.4250 17.8374 17.8377 18.0591 18.0595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1197 PWs) bands (ev): -6.2655 -6.2590 -5.5787 -5.5385 -3.6812 -3.6100 -3.4087 -3.3127 -3.2349 -3.2211 -3.0567 -2.9200 -2.1432 -2.0127 2.4317 2.4400 4.3118 4.3118 5.6352 5.6550 7.5317 7.5346 7.7971 7.8038 9.1080 9.1123 15.1835 15.1838 17.0868 17.0980 17.9557 17.9565 18.0172 18.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1197 PWs) bands (ev): -6.0993 -6.0926 -5.6421 -5.6259 -3.6407 -3.6017 -3.3552 -3.2781 -3.2048 -3.1987 -3.0079 -2.8849 -2.2669 -2.1437 1.9552 1.9576 3.1327 3.1352 7.1093 7.1235 7.7133 7.7134 8.5971 8.6024 8.9509 8.9514 14.8428 14.8433 17.0582 17.0584 17.7760 17.7779 17.8520 17.8540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -5.9923 -5.9646 -5.7089 -5.6984 -3.6198 -3.5975 -3.3334 -3.2604 -3.1802 -3.1720 -2.9471 -2.8415 -2.3949 -2.2722 2.0910 2.0992 2.3925 2.4044 7.8250 7.8276 8.0229 8.0258 8.6002 8.6222 8.8465 8.8497 14.7318 14.7338 16.9140 16.9197 17.6981 17.7008 17.8885 17.8963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1204 PWs) bands (ev): -5.8806 -5.8806 -5.7343 -5.7343 -3.6370 -3.6370 -3.2890 -3.2890 -3.2497 -3.2497 -2.7179 -2.7179 -2.5249 -2.5249 3.6565 3.6565 3.8781 3.8781 5.4944 5.4944 5.8619 5.8619 7.8684 7.8684 8.8561 8.8561 15.7586 15.7586 17.7809 17.7810 18.1051 18.1051 18.3288 18.3288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -5.8844 -5.8844 -5.7006 -5.7006 -3.6259 -3.6259 -3.2861 -3.2861 -3.2310 -3.2310 -2.6804 -2.6804 -2.4529 -2.4529 2.8616 2.8616 3.0502 3.0502 6.3830 6.3830 6.8361 6.8361 7.8807 7.8807 8.8854 8.8854 15.5324 15.5324 17.6875 17.6875 17.9356 17.9356 18.0301 18.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -5.8920 -5.8920 -5.6320 -5.6320 -3.6056 -3.6056 -3.2804 -3.2804 -3.1885 -3.1885 -2.6279 -2.6279 -2.2459 -2.2459 1.8665 1.8665 2.0564 2.0564 7.5860 7.5860 7.9056 7.9056 8.1614 8.1614 8.9449 8.9449 14.9194 14.9194 17.0566 17.0566 17.6242 17.6242 18.0825 18.0825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1220 PWs) bands (ev): -5.8960 -5.8960 -5.5973 -5.5973 -3.5965 -3.5965 -3.2780 -3.2780 -3.1640 -3.1640 -2.6035 -2.6035 -2.1122 -2.1122 1.4511 1.4511 1.6652 1.6652 7.9180 7.9180 8.1187 8.1187 8.7458 8.7458 8.9755 8.9755 14.5599 14.5599 16.6478 16.6478 17.4796 17.4796 18.2582 18.2582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1195 PWs) bands (ev): -7.2451 -7.2439 -5.4460 -5.4021 -3.7505 -3.6866 -3.5747 -3.4062 -3.2845 -3.2016 -3.1347 -3.1000 -1.9087 -1.8373 2.9800 2.9846 5.6183 5.6463 5.6629 5.6698 8.5208 8.5230 9.0662 9.0770 9.1497 9.1689 14.5981 14.6051 14.7397 14.7404 17.1676 17.1697 18.2788 18.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1189 PWs) bands (ev): -7.1121 -7.1099 -5.5252 -5.4849 -3.7486 -3.6900 -3.5840 -3.4020 -3.2811 -3.2043 -3.1367 -3.1003 -2.2169 -2.1357 3.3243 3.3278 5.6935 5.7095 6.1094 6.1329 7.6070 7.6195 8.8055 8.8290 9.4923 9.5020 14.5795 14.5822 15.1986 15.2088 17.4226 17.4257 18.2031 18.2188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1190 PWs) bands (ev): -6.7447 -6.7386 -5.7880 -5.7596 -3.7465 -3.7005 -3.5845 -3.3924 -3.2800 -3.2095 -3.1409 -3.1003 -2.7465 -2.6620 4.1065 4.1133 5.9965 6.0071 6.4891 6.5066 7.0328 7.0458 8.0907 8.1256 9.2925 9.3049 14.8572 14.8574 16.0705 16.0796 17.7317 17.7398 18.3603 18.3712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1186 PWs) bands (ev): -6.2995 -6.2821 -6.1826 -6.1744 -3.7492 -3.7098 -3.5466 -3.3872 -3.3357 -3.1947 -3.1226 -3.0999 -2.9513 -2.9336 5.0875 5.0996 5.1101 5.1152 6.8496 6.8529 7.0357 7.0476 8.3552 8.3911 8.5301 8.5486 15.0742 15.0763 16.6371 16.6372 17.8873 17.8876 18.1692 18.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -6.7954 -6.7931 -5.4471 -5.3905 -3.7396 -3.6207 -3.5885 -3.3727 -3.2538 -3.1761 -3.1389 -3.0976 -1.8001 -1.7065 3.1679 3.1756 4.5779 4.5983 6.1109 6.1281 6.9136 6.9331 8.2112 8.2259 8.8427 8.8693 15.2526 15.2544 16.0517 16.0688 17.0455 17.0517 18.4096 18.4147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1191 PWs) bands (ev): -6.6863 -6.6818 -5.5018 -5.4496 -3.7362 -3.6177 -3.5780 -3.3629 -3.2506 -3.1726 -3.1366 -3.0983 -2.0103 -1.9085 3.0252 3.0325 5.1141 5.1291 6.1097 6.1231 6.4450 6.4615 8.4950 8.5108 8.8153 8.8363 15.3191 15.3249 16.2614 16.2746 17.2779 17.2848 18.2248 18.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -6.3970 -6.3851 -5.6769 -5.6389 -3.7318 -3.6133 -3.5235 -3.3343 -3.2471 -3.1568 -3.1180 -3.0999 -2.4588 -2.3440 3.1881 3.1929 4.8693 4.8722 6.0192 6.0407 7.1890 7.1950 8.0099 8.0447 9.0625 9.0712 15.5390 15.5423 16.8277 16.8377 17.4999 17.5016 18.0450 18.0484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1194 PWs) bands (ev): -6.1116 -6.0824 -5.9017 -5.8870 -3.7307 -3.6134 -3.4595 -3.2912 -3.2760 -3.1476 -3.1012 -3.0671 -2.7103 -2.6052 3.6979 3.7141 4.0110 4.0249 6.6323 6.6457 6.9832 6.9991 8.5089 8.5325 8.6467 8.6623 15.7157 15.7179 17.2009 17.2028 17.4021 17.4037 18.1203 18.1272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1183 PWs) bands (ev): -6.2150 -6.2043 -5.5097 -5.4568 -3.7119 -3.5568 -3.4759 -3.3210 -3.2478 -3.1956 -3.0624 -2.8966 -2.0305 -1.9083 3.1623 3.1728 4.7227 4.7246 5.1847 5.2105 6.7817 6.7930 7.0037 7.0205 8.5032 8.5384 15.8840 15.8910 16.6959 16.7043 17.5142 17.5162 18.0007 18.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -6.1531 -6.1421 -5.5315 -5.4834 -3.7085 -3.5388 -3.4550 -3.3087 -3.2456 -3.1824 -3.0365 -2.8818 -2.0555 -1.9345 2.5853 2.5940 4.3733 4.3749 5.5443 5.5673 6.9629 6.9747 7.6699 7.6855 8.4117 8.4469 15.7235 15.7277 16.8121 16.8138 17.5333 17.5455 18.0473 18.0514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1194 PWs) bands (ev): -6.0093 -5.9923 -5.5933 -5.5570 -3.7035 -3.5063 -3.4049 -3.2771 -3.2353 -3.1504 -2.9432 -2.8258 -2.1802 -2.0622 2.1347 2.1398 3.2608 3.2644 6.4824 6.4994 7.4141 7.4170 8.2575 8.2946 8.4100 8.4272 15.5494 15.5530 17.0535 17.0566 17.4507 17.4604 18.0915 18.0953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -5.9152 -5.8853 -5.6504 -5.6186 -3.7019 -3.4946 -3.3781 -3.2632 -3.2169 -3.1327 -2.8486 -2.7570 -2.3105 -2.1960 2.2577 2.2647 2.5571 2.5693 6.9283 6.9368 7.4339 7.4484 8.4527 8.4838 8.5470 8.5697 15.4957 15.4978 17.0451 17.0464 17.6084 17.6130 18.1039 18.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1190 PWs) bands (ev): -5.8043 -5.7961 -5.6642 -5.6352 -3.6961 -3.5311 -3.4050 -3.2769 -3.2644 -3.1895 -2.6998 -2.5921 -2.4636 -2.4355 3.6594 3.6681 3.9348 3.9369 5.5844 5.5864 5.9254 5.9260 7.2248 7.2252 8.1891 8.2364 16.5392 16.5403 16.8558 16.8595 17.0281 17.0421 18.1357 18.1365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1200 PWs) bands (ev): -5.8087 -5.8014 -5.6378 -5.6066 -3.6945 -3.5132 -3.3941 -3.2752 -3.2529 -3.1731 -2.6446 -2.5721 -2.3787 -2.3669 2.9588 2.9641 3.1799 3.1852 6.2746 6.2763 6.7309 6.7375 7.2946 7.2947 8.2558 8.3013 16.0072 16.0078 17.0022 17.0157 17.0383 17.0401 18.5081 18.5099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -5.8173 -5.8115 -5.5846 -5.5486 -3.6917 -3.4827 -3.3729 -3.2728 -3.2214 -3.1364 -2.5462 -2.5295 -2.1774 -2.1713 2.0311 2.0341 2.2347 2.2409 6.9887 6.9926 7.5990 7.5995 7.7701 7.7717 8.4040 8.4317 15.4952 15.4963 17.0155 17.0218 17.1605 17.1625 18.7114 18.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -5.8217 -5.8165 -5.5581 -5.5193 -3.6907 -3.4710 -3.3629 -3.2718 -3.2008 -3.1171 -2.5031 -2.4968 -2.0549 -2.0457 1.6401 1.6422 1.8572 1.8629 7.1342 7.1375 7.8704 7.8731 8.1676 8.2034 8.4781 8.4956 15.3458 15.3470 17.0847 17.0853 17.1738 17.1753 18.6787 18.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -6.3928 -6.3894 -5.4055 -5.3423 -3.7058 -3.6063 -3.5261 -3.3507 -3.2158 -3.2110 -3.1295 -3.0140 -1.6845 -1.5915 3.2936 3.2987 5.0219 5.0241 5.1012 5.1292 6.3051 6.3148 7.7435 7.7602 7.8288 7.8598 15.0536 15.0564 16.8726 16.8769 16.9077 16.9091 18.4014 18.4043 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -6.3111 -6.3005 -5.4457 -5.3839 -3.7074 -3.6009 -3.4935 -3.3412 -3.2184 -3.2055 -3.1033 -3.0096 -1.8313 -1.7307 3.1887 3.1992 4.6312 4.6435 5.6445 5.6556 6.2057 6.2219 7.5129 7.5473 8.1307 8.1539 15.5431 15.5554 16.7531 16.7588 17.2135 17.2176 18.2058 18.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -6.1006 -6.0764 -5.5653 -5.5131 -3.7111 -3.5940 -3.3879 -3.3218 -3.2217 -3.1991 -3.0079 -2.9844 -2.1934 -2.0808 3.2355 3.2457 4.5244 4.5394 5.0773 5.1054 6.4688 6.4790 7.6500 7.6795 8.5246 8.5421 16.4538 16.4627 16.8504 16.8629 17.4632 17.4642 17.9891 17.9918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1204 PWs) bands (ev): -5.9191 -5.8848 -5.6844 -5.6700 -3.7129 -3.5921 -3.3156 -3.2951 -3.2261 -3.1983 -2.9531 -2.8917 -2.4348 -2.3322 3.6391 3.6461 3.8458 3.8550 5.6260 5.6283 5.7218 5.7460 8.3690 8.3718 8.4423 8.4530 16.6828 16.6855 16.9189 16.9234 17.7469 17.7473 18.0022 18.0067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1195 PWs) bands (ev): -5.9047 -5.8940 -5.4075 -5.3503 -3.6831 -3.5538 -3.4271 -3.3089 -3.2573 -3.1815 -2.9141 -2.7841 -1.8432 -1.7433 3.2017 3.2081 4.8170 4.8254 5.1685 5.2018 5.7727 5.7900 6.9355 6.9529 7.3833 7.4273 14.7917 14.8010 16.1942 16.2061 16.9152 16.9192 18.9389 18.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -5.8692 -5.8484 -5.4288 -5.3694 -3.6837 -3.5444 -3.3942 -3.3025 -3.2529 -3.1729 -2.8601 -2.7501 -1.8615 -1.7588 2.9393 2.9474 4.3817 4.3857 4.9349 4.9626 6.4210 6.4264 7.0754 7.1181 7.4313 7.4456 15.1567 15.1621 16.0654 16.0811 17.3235 17.3267 18.9633 18.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1191 PWs) bands (ev): -5.7823 -5.7480 -5.4795 -5.4230 -3.6849 -3.5287 -3.3407 -3.2860 -3.2257 -3.1566 -2.7063 -2.6266 -1.9664 -1.8596 2.6189 2.6291 3.5513 3.5562 5.1285 5.1442 6.3734 6.3912 7.5416 7.5710 7.7640 7.7880 15.8330 15.8395 16.6373 16.6541 17.5484 17.5511 19.0576 19.0596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1202 PWs) bands (ev): -5.7221 -5.6884 -5.5097 -5.4711 -3.6857 -3.5223 -3.3261 -3.2792 -3.1974 -3.1487 -2.5674 -2.5036 -2.0871 -1.9874 2.6810 2.6836 3.0080 3.0186 5.4694 5.4794 5.9595 5.9917 7.7916 7.8154 7.9659 7.9913 16.5777 16.5787 16.8007 16.8042 17.6915 17.6928 18.6585 18.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1206 PWs) bands (ev): -5.6052 -5.5902 -5.4888 -5.4414 -3.6801 -3.5365 -3.3880 -3.3026 -3.2271 -3.1736 -2.4729 -2.3954 -2.2509 -2.2347 3.5034 3.5181 3.8731 3.8790 5.7694 5.7744 6.0978 6.1033 6.2538 6.2556 7.0852 7.1506 15.0524 15.0540 15.4303 15.4543 16.9100 16.9140 19.1216 19.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1202 PWs) bands (ev): -5.6116 -5.5982 -5.4790 -5.4292 -3.6801 -3.5272 -3.3665 -3.3020 -3.2198 -3.1592 -2.4084 -2.3618 -2.1710 -2.1645 3.1277 3.1375 3.4450 3.4544 5.6189 5.6198 6.1566 6.1685 6.6895 6.6905 7.4100 7.4453 15.0519 15.0521 15.5994 15.6159 17.3697 17.3730 19.2280 19.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -5.6244 -5.6136 -5.4600 -5.4049 -3.6805 -3.5107 -3.3314 -3.2998 -3.1974 -3.1318 -2.2810 -2.2741 -1.9953 -1.9907 2.4676 2.4715 2.7372 2.7488 5.6376 5.6422 6.3879 6.4211 7.0656 7.0673 7.6920 7.6983 15.5959 15.5969 16.3774 16.3790 17.6307 17.6331 19.6157 19.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1184 PWs) bands (ev): -5.6307 -5.6211 -5.4507 -5.3927 -3.6807 -3.5033 -3.3184 -3.2983 -3.1819 -3.1189 -2.2321 -2.2019 -1.8944 -1.8876 2.1629 2.1644 2.4240 2.4353 5.6902 5.6957 6.5555 6.6043 7.1471 7.1486 7.6759 7.7061 16.7061 16.7070 16.7833 16.7855 17.3688 17.3694 18.7101 18.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1214 PWs) bands (ev): -5.5639 -5.5556 -5.3317 -5.2838 -3.6432 -3.6082 -3.3046 -3.2603 -3.2505 -3.1541 -2.5635 -2.5067 -1.7756 -1.6969 2.9469 2.9473 4.0125 4.0164 5.4953 5.5106 5.7210 5.7300 6.6736 6.6788 6.8899 6.9168 13.8957 13.8997 14.8126 14.8284 16.3093 16.3119 19.4756 19.4764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1201 PWs) bands (ev): -5.5641 -5.5299 -5.3537 -5.2949 -3.6415 -3.5988 -3.2876 -3.2590 -3.2348 -3.1492 -2.4925 -2.4384 -1.7606 -1.6768 2.9873 2.9928 3.8975 3.9031 4.6936 4.7208 6.1376 6.1470 6.5824 6.6177 6.9405 6.9529 14.4973 14.5045 14.9288 14.9439 16.8274 16.8308 19.8191 19.8231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -5.5434 -5.4934 -5.3910 -5.3313 -3.6379 -3.5816 -3.2714 -3.2540 -3.1901 -3.1405 -2.3058 -2.2496 -1.7719 -1.6809 2.9807 2.9915 3.5962 3.6017 4.3633 4.3893 5.5162 5.5345 6.6766 6.7090 7.1380 7.1477 15.5003 15.5084 16.1433 16.1612 17.7197 17.7228 19.9646 19.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1180 PWs) bands (ev): -5.5187 -5.4910 -5.3797 -5.3776 -3.6359 -3.5735 -3.2665 -3.2517 -3.1648 -3.1372 -2.1332 -2.1253 -1.8237 -1.7415 2.9348 2.9428 3.3969 3.3999 4.7550 4.7594 4.8037 4.8342 6.8930 6.9007 7.0143 7.0358 16.6886 16.6951 16.8841 16.8871 17.8278 17.8356 19.2183 19.2250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1216 PWs) bands (ev): -5.3929 -5.3802 -5.3309 -5.2960 -3.6488 -3.6237 -3.2602 -3.2601 -3.1684 -3.1656 -2.1349 -2.0900 -1.9920 -1.9762 2.9658 2.9772 3.3005 3.3126 5.7203 5.7222 6.1778 6.1795 6.2482 6.2491 6.7630 6.8012 13.8382 13.8389 13.9820 14.0005 16.0401 16.0428 19.0934 19.0940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1206 PWs) bands (ev): -5.4023 -5.3907 -5.3375 -5.3012 -3.6455 -3.6146 -3.2586 -3.2447 -3.1653 -3.1559 -2.0663 -2.0359 -1.9238 -1.9097 2.9501 2.9593 3.3298 3.3420 5.2623 5.2630 5.7049 5.7274 6.3286 6.3295 6.9403 6.9457 14.2823 14.2828 14.4750 14.4852 16.5712 16.5734 19.5699 19.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1202 PWs) bands (ev): -5.4208 -5.4113 -5.3503 -5.3115 -3.6389 -3.5972 -3.2541 -3.2204 -3.1544 -3.1384 -1.9212 -1.9177 -1.7775 -1.7657 2.8653 2.8681 3.3144 3.3269 4.8089 4.8126 5.2459 5.2813 6.2132 6.2140 6.7058 6.7276 15.5422 15.5425 15.8283 15.8298 17.6126 17.6144 20.2456 20.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -5.4299 -5.4213 -5.3565 -5.3165 -3.6356 -3.5889 -3.2514 -3.2119 -3.1459 -3.1302 -1.8529 -1.8440 -1.6987 -1.6873 2.7874 2.7886 3.2515 3.2644 4.6897 4.6965 5.1959 5.2411 6.0855 6.0860 6.4591 6.4957 16.7442 16.7453 16.9850 16.9878 17.7533 17.7552 19.5078 19.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -5.3081 -5.3081 -5.2497 -5.2497 -3.6549 -3.6549 -3.1909 -3.1909 -3.1668 -3.1668 -1.9270 -1.9270 -1.8364 -1.8364 2.6338 2.6338 2.8896 2.8896 5.7373 5.7373 6.2553 6.2553 6.2879 6.2879 6.8898 6.8898 13.3796 13.3796 13.3991 13.3991 15.6503 15.6503 18.7017 18.7017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1216 PWs) bands (ev): -5.3206 -5.3206 -5.2613 -5.2613 -3.6483 -3.6483 -3.1826 -3.1826 -3.1644 -3.1644 -1.8645 -1.8645 -1.7731 -1.7731 2.7027 2.7027 3.0309 3.0309 5.5238 5.5238 5.9392 5.9392 5.9754 5.9754 6.5509 6.5509 14.0668 14.0668 14.0877 14.0877 16.1308 16.1308 19.2559 19.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1200 PWs) bands (ev): -5.3441 -5.3441 -5.2834 -5.2834 -3.6344 -3.6344 -3.1685 -3.1685 -3.1561 -3.1561 -1.7340 -1.7340 -1.6414 -1.6414 2.8708 2.8708 3.4042 3.4042 5.0885 5.0885 5.3860 5.3860 5.4260 5.4260 5.8169 5.8169 15.6650 15.6650 15.6815 15.6815 17.2743 17.2743 20.5253 20.5253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1208 PWs) bands (ev): -5.3558 -5.3558 -5.2943 -5.2943 -3.6275 -3.6275 -3.1641 -3.1641 -3.1493 -3.1493 -1.6660 -1.6660 -1.5726 -1.5726 2.9781 2.9781 3.6901 3.6901 4.8564 4.8564 5.1341 5.1341 5.1767 5.1767 5.3657 5.3657 16.8449 16.8449 16.8487 16.8487 18.0779 18.0779 20.1096 20.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.7534 ev ! total energy = -218.27950723 Ry Harris-Foulkes estimate = -218.27950720 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -101.12433314 Ry hartree contribution = 75.48366322 Ry xc contribution = -58.09774873 Ry ewald contribution = -134.54108858 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file GaBN2.save init_run : 4.45s CPU 23.88s WALL ( 1 calls) electrons : 42.50s CPU 46.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 3.01s WALL ( 1 calls) potinit : 0.41s CPU 2.81s WALL ( 1 calls) Called by electrons: c_bands : 35.74s CPU 36.24s WALL ( 10 calls) sum_band : 5.14s CPU 5.83s WALL ( 10 calls) v_of_rho : 0.19s CPU 1.34s WALL ( 11 calls) v_h : 0.02s CPU 0.08s WALL ( 11 calls) v_xc : 0.16s CPU 0.64s WALL ( 11 calls) newd : 0.84s CPU 1.27s WALL ( 11 calls) mix_rho : 0.49s CPU 1.71s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.11s WALL ( 1260 calls) cegterg : 34.57s CPU 34.67s WALL ( 600 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.64s WALL ( 600 calls) addusdens : 0.18s CPU 0.18s WALL ( 10 calls) Called by *egterg: h_psi : 17.92s CPU 19.33s WALL ( 2095 calls) s_psi : 1.59s CPU 1.79s WALL ( 2095 calls) g_psi : 0.01s CPU 0.03s WALL ( 1435 calls) cdiaghg : 8.93s CPU 9.21s WALL ( 2035 calls) cegterg:over : 3.10s CPU 2.66s WALL ( 1435 calls) cegterg:upda : 0.05s CPU 0.22s WALL ( 1435 calls) cegterg:last : 0.02s CPU 0.12s WALL ( 600 calls) Called by h_psi: h_psi:vloc : 14.39s CPU 15.08s WALL ( 2095 calls) h_psi:vnl : 3.51s CPU 4.22s WALL ( 2095 calls) add_vuspsi : 0.52s CPU 1.20s WALL ( 2095 calls) General routines calbec : 4.18s CPU 3.85s WALL ( 2695 calls) fft : 1.01s CPU 2.71s WALL ( 325 calls) ffts : 0.08s CPU 0.13s WALL ( 84 calls) fftw : 17.02s CPU 17.45s WALL ( 246488 calls) interpolate : 0.15s CPU 0.24s WALL ( 84 calls) Parallel routines fft_scatter : 14.66s CPU 14.62s WALL ( 246897 calls) PWSCF : 0m55.04s CPU 1m49.60s WALL This run was terminated on: 16:40:50 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=