Program PWSCF v.5.1.1 starts on 23Jul2015 at 11: 6:30 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 55 26 8 2191 700 126 Max 56 27 9 2196 725 129 Sum 2665 1259 403 105275 34099 6097 bravais-lattice index = 14 lattice parameter (alat) = 11.2213 a.u. unit-cell volume = 713.5255 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 424.0000 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)= 11.221317 celldm(2)= 1.000000 celldm(3)= 0.804976 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.778755 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.778755 0.627329 0.000000 ) a(3) = ( 0.000000 0.000000 0.804976 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.241382 -0.000000 ) b(2) = ( 0.000000 1.594061 -0.000000 ) b(3) = ( 0.000000 0.000000 1.242273 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 La 3.00 138.90550 La( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4024880 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4024880 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2484546), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4969093), wk = 0.0111111 k( 4) = ( 0.0000000 0.2656768 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.2656768 0.2484546), wk = 0.0222222 k( 6) = ( 0.0000000 0.2656768 0.4969093), wk = 0.0222222 k( 7) = ( 0.0000000 0.5313536 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.5313536 0.2484546), wk = 0.0222222 k( 9) = ( 0.0000000 0.5313536 0.4969093), wk = 0.0222222 k( 10) = ( 0.0000000 -0.7970304 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.7970304 0.2484546), wk = 0.0111111 k( 12) = ( 0.0000000 -0.7970304 0.4969093), wk = 0.0111111 k( 13) = ( 0.1666667 0.2068970 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.2068970 0.2484546), wk = 0.0222222 k( 15) = ( 0.1666667 0.2068970 0.4969093), wk = 0.0222222 k( 16) = ( 0.1666667 0.4725738 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.4725738 0.2484546), wk = 0.0222222 k( 18) = ( 0.1666667 0.4725738 0.4969093), wk = 0.0222222 k( 19) = ( 0.1666667 0.7382506 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.7382506 0.2484546), wk = 0.0222222 k( 21) = ( 0.1666667 0.7382506 0.4969093), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5901334 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5901334 0.2484546), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5901334 0.4969093), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3244566 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3244566 0.2484546), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3244566 0.4969093), wk = 0.0222222 k( 28) = ( 0.1666667 -0.0587798 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.0587798 0.2484546), wk = 0.0222222 k( 30) = ( 0.1666667 -0.0587798 0.4969093), wk = 0.0222222 k( 31) = ( 0.3333333 0.4137941 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.4137941 0.2484546), wk = 0.0222222 k( 33) = ( 0.3333333 0.4137941 0.4969093), wk = 0.0222222 k( 34) = ( 0.3333333 0.6794709 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.6794709 0.2484546), wk = 0.0222222 k( 36) = ( 0.3333333 0.6794709 0.4969093), wk = 0.0222222 k( 37) = ( 0.3333333 0.9451477 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.9451477 0.2484546), wk = 0.0222222 k( 39) = ( 0.3333333 0.9451477 0.4969093), wk = 0.0222222 k( 40) = ( 0.3333333 -0.3832363 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.3832363 0.2484546), wk = 0.0222222 k( 42) = ( 0.3333333 -0.3832363 0.4969093), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1175595 0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.1175595 0.2484546), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1175595 0.4969093), wk = 0.0222222 k( 46) = ( 0.3333333 0.1481173 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 0.1481173 0.2484546), wk = 0.0222222 k( 48) = ( 0.3333333 0.1481173 0.4969093), wk = 0.0222222 k( 49) = ( -0.5000000 -0.6206911 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.6206911 0.2484546), wk = 0.0111111 k( 51) = ( -0.5000000 -0.6206911 0.4969093), wk = 0.0111111 k( 52) = ( -0.5000000 -0.3550143 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 -0.3550143 0.2484546), wk = 0.0222222 k( 54) = ( -0.5000000 -0.3550143 0.4969093), wk = 0.0222222 k( 55) = ( -0.5000000 -0.0893375 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 -0.0893375 0.2484546), wk = 0.0222222 k( 57) = ( -0.5000000 -0.0893375 0.4969093), wk = 0.0222222 k( 58) = ( -0.5000000 -1.4177215 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -1.4177215 0.2484546), wk = 0.0111111 k( 60) = ( -0.5000000 -1.4177215 0.4969093), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 105275 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 34099 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 202, 36) NL pseudopotentials 0.20 Mb ( 101, 128) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2196) G-vector shells 0.01 Mb ( 1086) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 202, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.14 Mb ( 128, 2, 36) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 27.98259, renormalised to 28.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 58.2 secs per-process dynamical memory: 51.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 71.2 secs total energy = -180.71383802 Ry Harris-Foulkes estimate = -180.91223074 Ry estimated scf accuracy < 0.45000009 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 2.3 total cpu time spent up to now is 81.2 secs total energy = -180.81167360 Ry Harris-Foulkes estimate = -180.82549675 Ry estimated scf accuracy < 0.04704900 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 3.1 total cpu time spent up to now is 93.1 secs total energy = -180.82134048 Ry Harris-Foulkes estimate = -180.82424422 Ry estimated scf accuracy < 0.01195786 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-05, avg # of iterations = 2.4 total cpu time spent up to now is 102.2 secs total energy = -180.82189287 Ry Harris-Foulkes estimate = -180.82268095 Ry estimated scf accuracy < 0.00294223 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 4.2 total cpu time spent up to now is 116.8 secs total energy = -180.82286272 Ry Harris-Foulkes estimate = -180.82293218 Ry estimated scf accuracy < 0.00022014 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-07, avg # of iterations = 4.8 total cpu time spent up to now is 131.6 secs total energy = -180.82294339 Ry Harris-Foulkes estimate = -180.82296319 Ry estimated scf accuracy < 0.00009927 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 3.0 total cpu time spent up to now is 142.8 secs total energy = -180.82294110 Ry Harris-Foulkes estimate = -180.82297247 Ry estimated scf accuracy < 0.00007349 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-07, avg # of iterations = 2.0 total cpu time spent up to now is 151.8 secs total energy = -180.82295370 Ry Harris-Foulkes estimate = -180.82295467 Ry estimated scf accuracy < 0.00000204 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-09, avg # of iterations = 4.9 total cpu time spent up to now is 168.8 secs total energy = -180.82295641 Ry Harris-Foulkes estimate = -180.82295638 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.70E-10, avg # of iterations = 5.2 total cpu time spent up to now is 185.9 secs total energy = -180.82295643 Ry Harris-Foulkes estimate = -180.82295652 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.70E-10, avg # of iterations = 2.9 total cpu time spent up to now is 196.7 secs total energy = -180.82295647 Ry Harris-Foulkes estimate = -180.82295647 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.31E-11, avg # of iterations = 4.0 total cpu time spent up to now is 209.9 secs total energy = -180.82295648 Ry Harris-Foulkes estimate = -180.82295648 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 1.1 total cpu time spent up to now is 217.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4263 PWs) bands (ev): 1.9192 1.9192 2.8590 2.8590 2.9489 2.9489 3.0700 3.0700 3.0747 3.0747 3.9127 3.9127 4.4107 4.4107 4.5389 4.5389 4.8483 4.8483 5.1789 5.1789 5.3119 5.3119 6.2210 6.2210 9.2607 9.2607 9.3582 9.3582 9.8370 9.8370 10.2909 10.2909 10.8491 10.8491 10.9959 10.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2485 ( 4270 PWs) bands (ev): 2.2504 2.2504 2.6968 2.6968 2.9973 2.9973 3.1562 3.1562 3.2402 3.2402 4.0188 4.0188 4.3311 4.3311 4.5030 4.5030 4.7382 4.7382 5.2268 5.2268 5.4841 5.4841 6.5473 6.5473 8.4805 8.4805 9.2913 9.2913 9.7757 9.7757 10.0483 10.0483 10.2295 10.2295 10.8648 10.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4969 ( 4298 PWs) bands (ev): 2.6479 2.6479 2.7374 2.7374 3.1784 3.1784 3.2099 3.2099 3.5790 3.5790 4.0466 4.0466 4.2996 4.2996 4.4150 4.4150 4.8640 4.8640 5.2242 5.2242 5.6122 5.6122 6.3242 6.3242 8.1581 8.1581 9.2639 9.2639 9.5738 9.5738 9.6543 9.6543 10.0177 10.0177 10.1943 10.1943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2657-0.0000 ( 4255 PWs) bands (ev): 2.1819 2.1819 2.8721 2.8721 3.0292 3.0292 3.1129 3.1129 3.2648 3.2648 4.0438 4.0438 4.4584 4.4584 4.5896 4.5896 4.8632 4.8632 5.1000 5.1000 5.3710 5.3710 6.3671 6.3671 8.5013 8.5013 9.1716 9.1716 9.3838 9.3838 10.1806 10.1806 10.5937 10.5937 11.2456 11.2456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2657 0.2485 ( 4267 PWs) bands (ev): 2.3881 2.3881 2.7698 2.7698 3.0376 3.0376 3.2390 3.2390 3.3761 3.3761 4.1421 4.1421 4.3921 4.3921 4.5578 4.5578 4.7754 4.7754 5.1950 5.1950 5.4855 5.4855 6.5806 6.5806 8.4311 8.4311 8.8866 8.8866 9.0877 9.0877 10.0578 10.0578 10.4156 10.4156 10.5649 10.5649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3229 0.3229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2657 0.4969 ( 4271 PWs) bands (ev): 2.6582 2.6582 2.6899 2.6899 3.1927 3.1927 3.2427 3.2427 3.7783 3.7783 4.1579 4.1579 4.3659 4.3659 4.5020 4.5020 4.9072 4.9072 5.1485 5.1485 5.6937 5.6937 6.2450 6.2450 8.3959 8.3959 9.0414 9.0414 9.2379 9.2379 9.5642 9.5642 9.9840 9.9840 10.0828 10.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9348 0.9348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5314-0.0000 ( 4259 PWs) bands (ev): 2.5629 2.5629 2.9516 2.9516 3.0852 3.0852 3.1753 3.1753 3.7592 3.7592 4.1701 4.1701 4.6333 4.6333 4.8344 4.8344 4.9633 4.9633 5.1235 5.1235 5.4343 5.4343 6.6763 6.6763 7.6305 7.6305 8.3654 8.3654 8.8244 8.8244 10.1590 10.1590 10.5132 10.5132 11.4962 11.4971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5314 0.2485 ( 4254 PWs) bands (ev): 2.5165 2.5165 2.8902 2.8902 3.0639 3.0639 3.2763 3.2763 3.8068 3.8068 4.2556 4.2556 4.6276 4.6276 4.8317 4.8317 4.9889 4.9889 5.2137 5.2137 5.4892 5.4892 6.4598 6.4598 7.7796 7.7796 8.4380 8.4380 9.2460 9.2460 9.7011 9.7011 10.1653 10.1653 10.7810 10.7810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5314 0.4969 ( 4262 PWs) bands (ev): 2.5420 2.5420 2.7075 2.7075 3.1622 3.1622 3.2854 3.2854 4.0010 4.0010 4.2731 4.2731 4.5835 4.5835 4.7468 4.7468 5.0747 5.0747 5.1632 5.1632 5.8649 5.8649 6.0721 6.0721 8.3831 8.3831 8.7917 8.7917 9.3075 9.3075 9.5081 9.5081 9.8902 9.8902 10.0853 10.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7970 0.0000 ( 4252 PWs) bands (ev): 2.6815 2.6815 3.0038 3.0038 3.1324 3.1324 3.1450 3.1450 3.9467 3.9467 4.1393 4.1393 4.7403 4.7403 4.9395 4.9395 5.1572 5.1572 5.3275 5.3275 5.6172 5.6172 6.6497 6.6497 7.7197 7.7197 8.1314 8.1314 8.5544 8.5544 9.1963 9.1963 10.2518 10.2518 11.1436 11.1436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7970 0.2485 ( 4254 PWs) bands (ev): 2.5301 2.5301 2.9415 2.9415 3.0620 3.0620 3.2876 3.2876 3.9335 3.9335 4.2792 4.2792 4.7802 4.7802 4.8660 4.8660 5.2863 5.2863 5.4359 5.4359 5.5175 5.5175 6.2780 6.2780 7.8392 7.8392 8.2938 8.2938 8.7870 8.7870 9.6851 9.6851 10.0702 10.0702 10.4669 10.4669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7970 0.4969 ( 4256 PWs) bands (ev): 2.4848 2.4848 2.7063 2.7063 3.1256 3.1256 3.2923 3.2923 4.0333 4.0333 4.2929 4.2929 4.6296 4.6296 4.8335 4.8335 5.2609 5.2609 5.3388 5.3388 5.9369 5.9369 6.0294 6.0294 8.4342 8.4342 8.7245 8.7245 9.1099 9.1099 9.4294 9.4294 9.9060 9.9060 10.1618 10.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0855 0.0855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2069-0.0000 ( 4255 PWs) bands (ev): 2.1819 2.1819 2.8721 2.8721 3.0292 3.0292 3.1129 3.1129 3.2648 3.2648 4.0438 4.0438 4.4584 4.4584 4.5896 4.5896 4.8632 4.8632 5.1000 5.1000 5.3710 5.3710 6.3671 6.3671 8.5013 8.5013 9.1716 9.1716 9.3838 9.3838 10.1806 10.1806 10.5937 10.5937 11.2456 11.2456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2069 0.2485 ( 4267 PWs) bands (ev): 2.3881 2.3881 2.7698 2.7698 3.0376 3.0376 3.2390 3.2390 3.3761 3.3761 4.1421 4.1421 4.3921 4.3921 4.5578 4.5578 4.7754 4.7754 5.1950 5.1950 5.4855 5.4855 6.5806 6.5806 8.4311 8.4311 8.8866 8.8866 9.0877 9.0877 10.0578 10.0578 10.4156 10.4156 10.5649 10.5649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3229 0.3229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2069 0.4969 ( 4271 PWs) bands (ev): 2.6582 2.6582 2.6899 2.6899 3.1927 3.1927 3.2427 3.2427 3.7783 3.7783 4.1579 4.1579 4.3659 4.3659 4.5020 4.5020 4.9072 4.9072 5.1485 5.1485 5.6937 5.6937 6.2450 6.2450 8.3959 8.3959 9.0414 9.0414 9.2379 9.2379 9.5642 9.5642 9.9840 9.9840 10.0828 10.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9348 0.9348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4726-0.0000 ( 4265 PWs) bands (ev): 2.5488 2.5488 2.9396 2.9396 3.0635 3.0635 3.2050 3.2050 3.7718 3.7718 4.1654 4.1654 4.6407 4.6407 4.8474 4.8474 4.9729 4.9729 5.1436 5.1436 5.4154 5.4154 6.7806 6.7806 7.1420 7.1420 8.4343 8.4343 8.7394 8.7394 10.2562 10.2562 10.8795 10.8795 11.0326 11.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4726 0.2485 ( 4255 PWs) bands (ev): 2.4958 2.4958 2.8816 2.8816 3.0739 3.0739 3.2998 3.2998 3.7871 3.7871 4.2740 4.2740 4.6094 4.6094 4.8466 4.8466 4.9997 4.9997 5.1989 5.1989 5.5081 5.5081 6.4747 6.4747 7.5138 7.5138 8.2674 8.2674 9.1898 9.1898 10.0743 10.0743 10.2670 10.2670 10.7147 10.7147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4726 0.4969 ( 4251 PWs) bands (ev): 2.5230 2.5230 2.6989 2.6989 3.1832 3.1832 3.3094 3.3094 3.9700 3.9700 4.2762 4.2762 4.5730 4.5730 4.7479 4.7479 5.0889 5.0889 5.1660 5.1660 5.8736 5.8736 6.0421 6.0421 8.2519 8.2519 8.6490 8.6490 9.3868 9.3868 9.5744 9.5744 9.9487 9.9487 10.0505 10.0505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7383-0.0000 ( 4259 PWs) bands (ev): 2.6761 2.6761 3.0070 3.0070 3.0805 3.0805 3.2012 3.2012 3.9315 3.9315 4.1626 4.1626 4.7327 4.7327 4.9625 4.9625 5.1275 5.1275 5.3270 5.3270 5.6339 5.6339 6.7739 6.7739 7.6956 7.6956 7.9406 7.9406 8.0944 8.0944 9.8545 9.8545 10.5371 10.5371 11.4254 11.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7383 0.2485 ( 4253 PWs) bands (ev): 2.5261 2.5261 2.9412 2.9412 3.0448 3.0448 3.3084 3.3084 3.9309 3.9309 4.2806 4.2806 4.7738 4.7738 4.8915 4.8915 5.2824 5.2824 5.4555 5.4555 5.5102 5.5102 6.3768 6.3768 7.4245 7.4245 8.2599 8.2599 9.0486 9.0486 9.6107 9.6107 10.3583 10.3583 10.7412 10.7412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8943 0.8943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7383 0.4969 ( 4247 PWs) bands (ev): 2.4798 2.4798 2.7024 2.7024 3.1118 3.1118 3.3085 3.3085 4.0322 4.0322 4.2924 4.2924 4.6113 4.6113 4.8915 4.8915 5.2532 5.2532 5.3583 5.3583 5.9415 5.9415 6.0388 6.0388 8.0699 8.0699 8.7222 8.7222 9.2858 9.2858 9.4335 9.4335 10.0963 10.0963 10.2401 10.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5901 0.0000 ( 4263 PWs) bands (ev): 2.5807 2.5807 2.9755 2.9755 3.1050 3.1050 3.1466 3.1466 3.7321 3.7321 4.1810 4.1810 4.6114 4.6114 4.8127 4.8127 4.9743 4.9743 5.0941 5.0941 5.4936 5.4936 6.7848 6.7848 8.0311 8.0311 8.3450 8.3450 9.1057 9.1057 9.8098 9.8098 10.4099 10.4099 11.3279 11.3279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1132 0.1132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5901 0.2485 ( 4252 PWs) bands (ev): 2.5489 2.5489 2.9064 2.9064 3.0263 3.0263 3.2542 3.2542 3.8451 3.8451 4.2184 4.2184 4.6697 4.6697 4.8146 4.8146 4.9834 4.9834 5.2398 5.2398 5.4825 5.4825 6.5054 6.5054 8.1209 8.1209 8.6582 8.6582 9.1043 9.1043 9.6651 9.6651 9.9338 9.9338 11.0003 11.0003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1235 0.1235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5901 0.4969 ( 4260 PWs) bands (ev): 2.5731 2.5731 2.7201 2.7201 3.0998 3.0998 3.2636 3.2636 4.0605 4.0605 4.2486 4.2486 4.5988 4.5988 4.7909 4.7909 5.0633 5.0633 5.1931 5.1931 5.8683 5.8683 6.1324 6.1324 8.3965 8.3965 8.5264 8.5264 9.4968 9.4968 9.7192 9.7193 9.9128 9.9128 10.2608 10.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3245 0.0000 ( 4260 PWs) bands (ev): 2.2949 2.2949 2.9062 2.9062 3.0542 3.0542 3.0826 3.0826 3.3064 3.3064 4.0834 4.0834 4.3732 4.3732 4.5924 4.5924 4.8697 4.8697 5.0834 5.0834 5.3852 5.3852 6.2923 6.2923 8.7105 8.7105 9.0627 9.0627 9.4399 9.4399 10.3273 10.3273 10.5875 10.5875 11.3894 11.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7505 0.7505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3245 0.2485 ( 4273 PWs) bands (ev): 2.4736 2.4736 2.7982 2.7982 3.0229 3.0229 3.1935 3.1935 3.4846 3.4846 4.1665 4.1665 4.3823 4.3823 4.5748 4.5748 4.7481 4.7481 5.1767 5.1767 5.4814 5.4814 6.5670 6.5670 8.0465 8.0465 9.0832 9.0832 9.5126 9.5126 9.8417 9.8417 10.6032 10.6032 10.8147 10.8147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3989 0.3989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3245 0.4969 ( 4262 PWs) bands (ev): 2.6949 2.6949 2.7138 2.7138 3.1430 3.1430 3.2029 3.2029 3.9093 3.9093 4.1847 4.1847 4.4237 4.4237 4.5460 4.5460 4.8751 4.8751 5.1398 5.1398 5.6512 5.6512 6.2906 6.2906 7.8946 7.8946 8.6879 8.6879 9.7755 9.7755 9.8457 9.8457 10.2025 10.2025 10.3317 10.3317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0588-0.0000 ( 4258 PWs) bands (ev): 2.0207 2.0207 2.8778 2.8778 2.9854 2.9854 3.0436 3.0436 3.0758 3.0758 3.9506 3.9506 4.3583 4.3583 4.5407 4.5407 4.8431 4.8431 5.1727 5.1727 5.3156 5.3156 6.1642 6.1642 9.1280 9.1280 9.2879 9.2879 9.9128 9.9128 10.3430 10.3430 10.8684 10.8684 11.0695 11.0696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0242 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0588 0.2485 ( 4273 PWs) bands (ev): 2.3280 2.3280 2.7169 2.7169 3.0042 3.0042 3.1399 3.1399 3.2760 3.2760 4.0648 4.0648 4.3002 4.3002 4.5146 4.5146 4.7075 4.7075 5.2159 5.2159 5.4828 5.4828 6.5156 6.5156 8.2361 8.2361 9.2124 9.2124 9.8860 9.8860 10.1370 10.1370 10.2540 10.2540 11.1247 11.1247 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0588 0.4969 ( 4275 PWs) bands (ev): 2.6669 2.6669 2.7562 2.7562 3.1590 3.1590 3.1755 3.1755 3.6896 3.6896 4.0975 4.0975 4.3136 4.3136 4.4262 4.4262 4.8426 4.8426 5.2078 5.2078 5.5841 5.5841 6.3217 6.3217 7.8828 7.8828 8.9612 8.9612 9.8109 9.8109 9.8498 9.8498 10.0924 10.0924 10.4011 10.4011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4138-0.0000 ( 4259 PWs) bands (ev): 2.5629 2.5629 2.9516 2.9516 3.0852 3.0852 3.1753 3.1753 3.7592 3.7592 4.1701 4.1701 4.6333 4.6333 4.8344 4.8344 4.9633 4.9633 5.1235 5.1235 5.4343 5.4343 6.6763 6.6763 7.6305 7.6305 8.3654 8.3654 8.8244 8.8244 10.1590 10.1590 10.5132 10.5132 11.4961 11.4964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4138 0.2485 ( 4254 PWs) bands (ev): 2.5165 2.5165 2.8902 2.8902 3.0639 3.0639 3.2763 3.2763 3.8068 3.8068 4.2556 4.2556 4.6276 4.6276 4.8317 4.8317 4.9889 4.9889 5.2137 5.2137 5.4892 5.4892 6.4598 6.4598 7.7796 7.7796 8.4380 8.4380 9.2460 9.2460 9.7011 9.7011 10.1653 10.1653 10.7810 10.7810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4138 0.4969 ( 4262 PWs) bands (ev): 2.5420 2.5420 2.7075 2.7075 3.1622 3.1622 3.2854 3.2854 4.0010 4.0010 4.2731 4.2731 4.5835 4.5835 4.7468 4.7468 5.0747 5.0747 5.1632 5.1632 5.8649 5.8649 6.0721 6.0721 8.3831 8.3831 8.7917 8.7917 9.3075 9.3075 9.5081 9.5081 9.8902 9.8902 10.0853 10.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6795-0.0000 ( 4259 PWs) bands (ev): 2.6761 2.6761 3.0070 3.0070 3.0805 3.0805 3.2012 3.2012 3.9315 3.9315 4.1626 4.1626 4.7327 4.7327 4.9625 4.9625 5.1275 5.1275 5.3270 5.3270 5.6339 5.6339 6.7739 6.7739 7.6956 7.6956 7.9406 7.9406 8.0944 8.0944 9.8545 9.8545 10.5371 10.5371 11.4254 11.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6795 0.2485 ( 4253 PWs) bands (ev): 2.5261 2.5261 2.9412 2.9412 3.0448 3.0448 3.3084 3.3084 3.9309 3.9309 4.2806 4.2806 4.7738 4.7738 4.8915 4.8915 5.2824 5.2824 5.4555 5.4555 5.5102 5.5102 6.3768 6.3768 7.4245 7.4245 8.2599 8.2599 9.0486 9.0486 9.6107 9.6107 10.3583 10.3583 10.7412 10.7412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8943 0.8943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6795 0.4969 ( 4247 PWs) bands (ev): 2.4798 2.4798 2.7024 2.7024 3.1118 3.1118 3.3085 3.3085 4.0322 4.0322 4.2924 4.2924 4.6113 4.6113 4.8915 4.8915 5.2532 5.2532 5.3583 5.3583 5.9415 5.9415 6.0388 6.0388 8.0699 8.0699 8.7222 8.7222 9.2858 9.2858 9.4335 9.4335 10.0963 10.0963 10.2401 10.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9451-0.0000 ( 4240 PWs) bands (ev): 2.5840 2.5840 2.9884 2.9884 3.0851 3.0851 3.1639 3.1639 3.7207 3.7207 4.1851 4.1851 4.5955 4.5955 4.8052 4.8052 4.9946 4.9946 5.0818 5.0818 5.5394 5.5394 6.9205 6.9205 7.9068 7.9068 8.3830 8.3830 9.3738 9.3738 9.6196 9.6196 10.7097 10.7097 11.3890 11.3890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9451 0.2485 ( 4247 PWs) bands (ev): 2.5601 2.5601 2.9138 2.9138 3.0026 3.0026 3.2510 3.2510 3.8645 3.8645 4.2024 4.2024 4.6874 4.6874 4.8165 4.8165 4.9834 4.9834 5.2502 5.2502 5.5038 5.5038 6.5548 6.5548 8.2186 8.2186 8.4139 8.4139 9.3508 9.3508 9.5721 9.5721 10.0579 10.0579 11.3997 11.3998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9451 0.4969 ( 4269 PWs) bands (ev): 2.5848 2.5848 2.7235 2.7235 3.0656 3.0656 3.2588 3.2588 4.0873 4.0873 4.2313 4.2313 4.6048 4.6048 4.8279 4.8279 5.0679 5.0679 5.2308 5.2308 5.8806 5.8806 6.1693 6.1693 8.1170 8.1170 8.4551 8.4551 9.6264 9.6264 9.8331 9.8331 10.1064 10.1064 10.4581 10.4581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3832 0.0000 ( 4266 PWs) bands (ev): 2.3860 2.3860 2.9318 2.9318 3.0381 3.0381 3.0835 3.0835 3.4121 3.4121 4.1231 4.1231 4.2922 4.2922 4.6112 4.6112 4.9003 4.9003 5.0729 5.0729 5.4248 5.4248 6.1317 6.1317 8.6870 8.6870 9.0374 9.0374 9.6098 9.6098 10.3126 10.3126 10.6698 10.6698 10.9926 10.9926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9506 0.9506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3832 0.2485 ( 4262 PWs) bands (ev): 2.5419 2.5419 2.8231 2.8231 3.0059 3.0059 3.1621 3.1621 3.6145 3.6145 4.1672 4.1672 4.3790 4.3790 4.6270 4.6270 4.7578 4.7578 5.1623 5.1623 5.4982 5.4982 6.4492 6.4492 7.8248 7.8248 9.0081 9.0081 9.6045 9.6045 10.0957 10.0957 10.5734 10.5734 11.2355 11.2355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3832 0.4969 ( 4264 PWs) bands (ev): 2.7286 2.7286 2.7360 2.7360 3.0947 3.0947 3.1711 3.1711 4.0135 4.0135 4.1919 4.1919 4.4726 4.4726 4.6589 4.6589 4.8742 4.8742 5.1556 5.1556 5.6137 5.6137 6.3564 6.3564 7.4363 7.4363 8.2596 8.2596 9.9685 9.9685 10.3202 10.3202 10.6740 10.6740 11.1209 11.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1176 0.0000 ( 4278 PWs) bands (ev): 2.2085 2.2085 2.9031 2.9031 3.0110 3.0110 3.0167 3.0167 3.1659 3.1659 4.0425 4.0425 4.2623 4.2623 4.5416 4.5416 4.8583 4.8583 5.1599 5.1599 5.3455 5.3455 5.9246 5.9246 8.8510 8.8510 9.2828 9.2828 9.8199 9.8199 10.3278 10.3278 10.7605 10.7605 11.1342 11.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1176 0.2485 ( 4260 PWs) bands (ev): 2.4602 2.4602 2.7543 2.7543 3.0018 3.0018 3.1188 3.1188 3.4082 3.4082 4.1617 4.1617 4.2407 4.2407 4.5657 4.5657 4.6726 4.6726 5.2016 5.2016 5.4853 5.4853 6.2843 6.2843 7.9325 7.9325 8.8999 8.8999 9.9544 9.9544 10.3434 10.3434 10.7341 10.7341 11.3533 11.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1176 0.4969 ( 4259 PWs) bands (ev): 2.7075 2.7075 2.7899 2.7899 3.1150 3.1150 3.1284 3.1284 3.9014 3.9014 4.1423 4.1423 4.3632 4.3632 4.5384 4.5384 4.8175 4.8175 5.1819 5.1819 5.5267 5.5267 6.2764 6.2764 7.3775 7.3775 8.4493 8.4493 10.1470 10.1470 10.2812 10.2812 10.4080 10.4080 10.8916 10.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1481-0.0000 ( 4260 PWs) bands (ev): 2.2949 2.2949 2.9062 2.9062 3.0542 3.0542 3.0826 3.0826 3.3064 3.3064 4.0834 4.0834 4.3732 4.3732 4.5924 4.5924 4.8697 4.8697 5.0834 5.0834 5.3852 5.3852 6.2923 6.2923 8.7105 8.7105 9.0627 9.0627 9.4399 9.4399 10.3273 10.3273 10.5875 10.5875 11.3894 11.3897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7505 0.7505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1481 0.2485 ( 4273 PWs) bands (ev): 2.4736 2.4736 2.7982 2.7982 3.0229 3.0229 3.1935 3.1935 3.4846 3.4846 4.1665 4.1665 4.3823 4.3823 4.5748 4.5748 4.7481 4.7481 5.1767 5.1767 5.4814 5.4814 6.5670 6.5670 8.0465 8.0465 9.0832 9.0832 9.5126 9.5126 9.8417 9.8417 10.6032 10.6032 10.8147 10.8147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3989 0.3989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1481 0.4969 ( 4262 PWs) bands (ev): 2.6949 2.6949 2.7138 2.7138 3.1430 3.1430 3.2029 3.2029 3.9093 3.9093 4.1847 4.1847 4.4237 4.4237 4.5460 4.5460 4.8751 4.8751 5.1398 5.1398 5.6512 5.6512 6.2906 6.2906 7.8946 7.8946 8.6879 8.6879 9.7755 9.7755 9.8457 9.8457 10.2025 10.2025 10.3317 10.3317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6207 0.0000 ( 4252 PWs) bands (ev): 2.6815 2.6815 3.0038 3.0038 3.1324 3.1324 3.1450 3.1450 3.9467 3.9467 4.1393 4.1393 4.7403 4.7403 4.9395 4.9395 5.1572 5.1572 5.3275 5.3275 5.6172 5.6172 6.6497 6.6497 7.7197 7.7197 8.1314 8.1314 8.5544 8.5544 9.1963 9.1963 10.2518 10.2518 11.1436 11.1436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6207 0.2485 ( 4254 PWs) bands (ev): 2.5301 2.5301 2.9415 2.9415 3.0620 3.0620 3.2876 3.2876 3.9335 3.9335 4.2792 4.2792 4.7802 4.7802 4.8660 4.8660 5.2863 5.2863 5.4359 5.4359 5.5175 5.5175 6.2780 6.2780 7.8392 7.8392 8.2938 8.2938 8.7870 8.7870 9.6851 9.6851 10.0702 10.0702 10.4669 10.4669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6207 0.4969 ( 4256 PWs) bands (ev): 2.4848 2.4848 2.7063 2.7063 3.1256 3.1256 3.2923 3.2923 4.0333 4.0333 4.2929 4.2929 4.6296 4.6296 4.8335 4.8335 5.2609 5.2609 5.3388 5.3388 5.9369 5.9369 6.0294 6.0294 8.4342 8.4342 8.7245 8.7245 9.1099 9.1099 9.4294 9.4294 9.9060 9.9060 10.1618 10.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0855 0.0855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3550 0.0000 ( 4263 PWs) bands (ev): 2.5807 2.5807 2.9755 2.9755 3.1050 3.1050 3.1466 3.1466 3.7321 3.7321 4.1810 4.1810 4.6114 4.6114 4.8127 4.8127 4.9743 4.9743 5.0941 5.0941 5.4936 5.4936 6.7848 6.7848 8.0311 8.0311 8.3450 8.3450 9.1057 9.1057 9.8098 9.8098 10.4099 10.4099 11.3279 11.3279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1132 0.1132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3550 0.2485 ( 4252 PWs) bands (ev): 2.5489 2.5489 2.9064 2.9064 3.0263 3.0263 3.2542 3.2542 3.8451 3.8451 4.2184 4.2184 4.6697 4.6697 4.8146 4.8146 4.9834 4.9834 5.2398 5.2398 5.4825 5.4825 6.5054 6.5054 8.1209 8.1209 8.6582 8.6582 9.1043 9.1043 9.6651 9.6651 9.9338 9.9338 11.0003 11.0003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1235 0.1235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3550 0.4969 ( 4260 PWs) bands (ev): 2.5731 2.5731 2.7201 2.7201 3.0998 3.0998 3.2636 3.2636 4.0605 4.0605 4.2486 4.2486 4.5988 4.5988 4.7909 4.7909 5.0633 5.0633 5.1931 5.1931 5.8683 5.8683 6.1324 6.1324 8.3965 8.3965 8.5264 8.5264 9.4968 9.4968 9.7192 9.7192 9.9128 9.9128 10.2608 10.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0893 0.0000 ( 4266 PWs) bands (ev): 2.3860 2.3860 2.9318 2.9318 3.0381 3.0381 3.0835 3.0835 3.4121 3.4121 4.1231 4.1231 4.2922 4.2922 4.6112 4.6112 4.9003 4.9003 5.0729 5.0729 5.4248 5.4248 6.1317 6.1317 8.6870 8.6870 9.0374 9.0374 9.6098 9.6098 10.3126 10.3126 10.6698 10.6698 10.9926 10.9926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9506 0.9506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0893 0.2485 ( 4262 PWs) bands (ev): 2.5419 2.5419 2.8231 2.8231 3.0059 3.0059 3.1621 3.1621 3.6145 3.6145 4.1672 4.1672 4.3790 4.3790 4.6270 4.6270 4.7578 4.7578 5.1623 5.1623 5.4982 5.4982 6.4492 6.4492 7.8248 7.8248 9.0081 9.0081 9.6045 9.6045 10.0957 10.0957 10.5734 10.5734 11.2355 11.2355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0893 0.4969 ( 4264 PWs) bands (ev): 2.7286 2.7286 2.7360 2.7360 3.0947 3.0947 3.1711 3.1711 4.0135 4.0135 4.1919 4.1919 4.4726 4.4726 4.6589 4.6589 4.8742 4.8742 5.1556 5.1556 5.6137 5.6137 6.3564 6.3564 7.4363 7.4363 8.2596 8.2596 9.9685 9.9685 10.3202 10.3202 10.6740 10.6740 11.1209 11.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.4177 0.0000 ( 4268 PWs) bands (ev): 2.2862 2.2862 2.9058 2.9058 3.0019 3.0019 3.0185 3.0185 3.2725 3.2725 4.0904 4.0904 4.2240 4.2240 4.5423 4.5423 4.8906 4.8906 5.1536 5.1536 5.4203 5.4203 5.6651 5.6651 8.7622 8.7622 9.2532 9.2532 9.7865 9.7865 10.1142 10.1142 10.6725 10.6725 11.2683 11.2683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.4177 0.2485 ( 4242 PWs) bands (ev): 2.5101 2.5101 2.7703 2.7703 2.9961 2.9961 3.1128 3.1128 3.5116 3.5116 4.1758 4.1758 4.2521 4.2521 4.5732 4.5732 4.7240 4.7240 5.1997 5.1997 5.5018 5.5018 6.0179 6.0179 7.9418 7.9418 8.6191 8.6191 9.9382 9.9382 10.6735 10.6735 11.0878 11.0879 11.1091 11.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.4177 0.4969 ( 4270 PWs) bands (ev): 2.7289 2.7289 2.8047 2.8047 3.0901 3.0901 3.1123 3.1123 3.9893 3.9893 4.1470 4.1470 4.4078 4.4078 4.6433 4.6433 4.8277 4.8277 5.1752 5.1752 5.4972 5.4972 6.1865 6.1865 7.1894 7.1894 8.1626 8.1626 10.2588 10.2588 10.5575 10.5575 10.7841 10.7841 11.1671 11.1671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.0777 ev ! total energy = -180.82295647 Ry Harris-Foulkes estimate = -180.82295648 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -45.72472786 Ry hartree contribution = 46.55128272 Ry xc contribution = -71.65488343 Ry ewald contribution = -109.99435877 Ry smearing contrib. (-TS) = -0.00026915 Ry convergence has been achieved in 13 iterations Writing output data file LaAu.save init_run : 10.16s CPU 28.70s WALL ( 1 calls) electrons : 155.10s CPU 159.74s WALL ( 1 calls) Called by init_run: wfcinit : 5.47s CPU 6.73s WALL ( 1 calls) potinit : 0.69s CPU 2.49s WALL ( 1 calls) Called by electrons: c_bands : 131.30s CPU 132.44s WALL ( 13 calls) sum_band : 20.16s CPU 21.27s WALL ( 13 calls) v_of_rho : 0.54s CPU 1.92s WALL ( 14 calls) v_h : 0.03s CPU 0.04s WALL ( 14 calls) v_xc : 0.50s CPU 1.34s WALL ( 14 calls) newd : 3.10s CPU 3.51s WALL ( 14 calls) mix_rho : 0.38s CPU 1.66s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.47s WALL ( 1620 calls) cegterg : 124.51s CPU 125.51s WALL ( 780 calls) Called by sum_band: sum_band:bec : 0.79s CPU 1.13s WALL ( 780 calls) addusdens : 0.93s CPU 1.01s WALL ( 13 calls) Called by *egterg: h_psi : 83.99s CPU 86.34s WALL ( 3346 calls) s_psi : 5.92s CPU 6.07s WALL ( 3346 calls) g_psi : 0.15s CPU 0.28s WALL ( 2506 calls) cdiaghg : 21.00s CPU 20.76s WALL ( 3286 calls) cegterg:over : 8.11s CPU 7.28s WALL ( 2506 calls) cegterg:upda : 1.14s CPU 1.99s WALL ( 2506 calls) cegterg:last : 0.84s CPU 1.20s WALL ( 911 calls) Called by h_psi: h_psi:vloc : 68.25s CPU 69.65s WALL ( 3346 calls) h_psi:vnl : 15.67s CPU 16.49s WALL ( 3346 calls) add_vuspsi : 5.24s CPU 6.60s WALL ( 3346 calls) General routines calbec : 13.83s CPU 12.81s WALL ( 4126 calls) fft : 1.07s CPU 2.57s WALL ( 418 calls) ffts : 0.08s CPU 0.08s WALL ( 108 calls) fftw : 73.68s CPU 74.12s WALL ( 409408 calls) interpolate : 0.28s CPU 0.34s WALL ( 108 calls) Parallel routines fft_scatter : 42.91s CPU 43.32s WALL ( 409934 calls) PWSCF : 2m52.68s CPU 3m49.32s WALL This run was terminated on: 11:10:16 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=