Program PWSCF v.5.1.1 starts on 28Aug2015 at 3:21:56 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 25 8 1101 545 103 Max 40 26 9 1106 562 107 Sum 1917 1215 399 53021 26563 5017 bravais-lattice index = 14 lattice parameter (alat) = 8.9765 a.u. unit-cell volume = 556.7964 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.976481 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) F 7.00 18.99840 F( 1.00) 2 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 68 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1767767 0.1020621), wk = 0.0185185 k( 6) = ( 0.0000000 0.1767767 0.3061862), wk = 0.0185185 k( 7) = ( 0.0000000 0.1767767 0.5103104), wk = 0.0185185 k( 8) = ( 0.0000000 0.3535534 0.2041241), wk = 0.0185185 k( 9) = ( 0.0000000 0.3535534 0.4082483), wk = 0.0185185 k( 10) = ( 0.0000000 0.3535534 0.6123724), wk = 0.0092593 k( 11) = ( 0.0000000 0.3535534 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5303301 -0.1020621), wk = 0.0185185 k( 14) = ( 0.1666667 0.0589256 0.1020621), wk = 0.0185185 k( 15) = ( 0.1666667 0.0589256 0.3061862), wk = 0.0185185 k( 16) = ( 0.1666667 0.0589256 0.5103104), wk = 0.0185185 k( 17) = ( 0.1666667 0.2357023 0.2041241), wk = 0.0185185 k( 18) = ( 0.1666667 0.2357023 0.4082483), wk = 0.0185185 k( 19) = ( 0.1666667 0.2357023 0.6123724), wk = 0.0092593 k( 20) = ( 0.1666667 0.2357023 -0.0000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.4124790 0.3061862), wk = 0.0185185 k( 22) = ( 0.1666667 0.4124790 0.5103104), wk = 0.0185185 k( 23) = ( 0.1666667 0.4124790 -0.1020621), wk = 0.0185185 k( 24) = ( 0.1666667 -0.4714045 -0.2041241), wk = 0.0185185 k( 25) = ( 0.1666667 -0.4714045 0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 -0.4714045 -0.8164966), wk = 0.0185185 k( 27) = ( 0.1666667 -0.4714045 -0.6123724), wk = 0.0092593 k( 28) = ( 0.1666667 -0.2946278 -0.1020621), wk = 0.0185185 k( 29) = ( 0.1666667 -0.2946278 0.3061862), wk = 0.0185185 k( 30) = ( 0.1666667 -0.2946278 -0.7144345), wk = 0.0185185 k( 31) = ( 0.1666667 -0.1178511 0.0000000), wk = 0.0092593 k( 32) = ( 0.1666667 -0.1178511 0.2041241), wk = 0.0185185 k( 33) = ( 0.1666667 -0.1178511 0.4082483), wk = 0.0185185 k( 34) = ( 0.1666667 -0.1178511 -0.6123724), wk = 0.0092593 k( 35) = ( 0.3333333 0.1178511 0.2041241), wk = 0.0185185 k( 36) = ( 0.3333333 0.1178511 0.4082483), wk = 0.0185185 k( 37) = ( 0.3333333 0.1178511 0.6123724), wk = 0.0092593 k( 38) = ( 0.3333333 0.1178511 -0.0000000), wk = 0.0092593 k( 39) = ( 0.3333333 0.2946278 0.3061862), wk = 0.0185185 k( 40) = ( 0.3333333 0.2946278 0.5103104), wk = 0.0185185 k( 41) = ( 0.3333333 0.2946278 -0.1020621), wk = 0.0185185 k( 42) = ( 0.3333333 0.4714045 0.4082483), wk = 0.0185185 k( 43) = ( 0.3333333 0.4714045 0.6123724), wk = 0.0092593 k( 44) = ( 0.3333333 0.4714045 -0.2041241), wk = 0.0185185 k( 45) = ( 0.3333333 0.4714045 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 -0.4124790 -0.1020621), wk = 0.0185185 k( 47) = ( 0.3333333 -0.4124790 0.3061862), wk = 0.0185185 k( 48) = ( 0.3333333 -0.4124790 -0.7144345), wk = 0.0185185 k( 49) = ( 0.3333333 -0.2357023 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 -0.2357023 0.2041241), wk = 0.0185185 k( 51) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0185185 k( 52) = ( 0.3333333 -0.2357023 -0.6123724), wk = 0.0092593 k( 53) = ( 0.3333333 -0.0589256 0.1020621), wk = 0.0185185 k( 54) = ( 0.3333333 -0.0589256 0.3061862), wk = 0.0185185 k( 55) = ( 0.3333333 -0.0589256 0.5103104), wk = 0.0185185 k( 56) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0092593 k( 57) = ( -0.5000000 -0.1767767 -0.1020621), wk = 0.0185185 k( 58) = ( -0.5000000 0.0000000 -0.2041241), wk = 0.0185185 k( 59) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 60) = ( -0.5000000 0.0000000 -0.8164966), wk = 0.0185185 k( 61) = ( -0.5000000 0.0000000 -0.6123724), wk = 0.0092593 k( 62) = ( -0.5000000 0.1767767 -0.1020621), wk = 0.0185185 k( 63) = ( -0.5000000 0.1767767 0.3061862), wk = 0.0185185 k( 64) = ( -0.5000000 0.1767767 -0.7144345), wk = 0.0185185 k( 65) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0046296 k( 66) = ( -0.5000000 -0.7071068 -0.4082483), wk = 0.0092593 k( 67) = ( -0.5000000 -0.7071068 -0.2041241), wk = 0.0092593 k( 68) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 14) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0185185 k( 16) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 20) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 25) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 26) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 28) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 29) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 30) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0185185 k( 31) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 32) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 33) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 35) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0185185 k( 37) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 38) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 k( 39) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 40) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 41) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 42) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 43) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 44) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 45) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 46) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 47) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 49) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 54) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 56) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0092593 k( 57) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0185185 k( 58) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 59) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 60) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0185185 k( 61) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 62) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 63) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 64) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0185185 k( 65) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 53021 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 26563 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 154, 40) NL pseudopotentials 0.08 Mb ( 77, 70) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1104) G-vector shells 0.00 Mb ( 273) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 154, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.09 Mb ( 70, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 31.99930, renormalised to 32.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 37.8 secs per-process dynamical memory: 25.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 49.6 secs total energy = -206.65023265 Ry Harris-Foulkes estimate = -206.94098560 Ry estimated scf accuracy < 0.69656155 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 2.0 total cpu time spent up to now is 58.5 secs total energy = -206.73005901 Ry Harris-Foulkes estimate = -206.74568723 Ry estimated scf accuracy < 0.05255057 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 67.1 secs total energy = -206.73365788 Ry Harris-Foulkes estimate = -206.73571322 Ry estimated scf accuracy < 0.01201945 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 2.2 total cpu time spent up to now is 75.1 secs total energy = -206.73436004 Ry Harris-Foulkes estimate = -206.73435205 Ry estimated scf accuracy < 0.00046493 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 3.5 total cpu time spent up to now is 86.2 secs total energy = -206.73438641 Ry Harris-Foulkes estimate = -206.73442932 Ry estimated scf accuracy < 0.00007628 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 94.9 secs total energy = -206.73440264 Ry Harris-Foulkes estimate = -206.73440218 Ry estimated scf accuracy < 0.00000234 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.30E-09, avg # of iterations = 2.7 total cpu time spent up to now is 105.5 secs total energy = -206.73440338 Ry Harris-Foulkes estimate = -206.73440343 Ry estimated scf accuracy < 0.00000115 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 114.7 secs total energy = -206.73440377 Ry Harris-Foulkes estimate = -206.73440362 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-11, avg # of iterations = 2.6 total cpu time spent up to now is 125.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3367 PWs) bands (ev): -24.2709 -24.2709 -23.1235 -23.1235 -23.1077 -23.1077 -23.1077 -23.1077 -8.3163 -8.3163 -6.3281 -6.3281 -6.2758 -6.2758 -6.2758 -6.2758 -3.6737 -3.6737 -3.6556 -3.6556 -3.6556 -3.6556 -3.6273 -3.6273 -3.6273 -3.6273 -3.5005 -3.5005 -3.4366 -3.4366 -3.4366 -3.4366 3.3208 3.3208 9.1653 9.1653 10.2153 10.2153 10.3917 10.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 3321 PWs) bands (ev): -24.2377 -24.2377 -23.1435 -23.1423 -23.1266 -23.1254 -23.1114 -23.1113 -8.4203 -8.4202 -6.3107 -6.3101 -6.2119 -6.2115 -6.0591 -6.0578 -3.9019 -3.8901 -3.8157 -3.7994 -3.6864 -3.6770 -3.6198 -3.6140 -3.5500 -3.5481 -3.5185 -3.5132 -3.4009 -3.3899 -3.3728 -3.3651 3.6730 3.6733 8.9895 8.9990 9.9478 10.0433 10.1262 10.2231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 3306 PWs) bands (ev): -24.1646 -24.1646 -23.2021 -23.2007 -23.1554 -23.1540 -23.1139 -23.1138 -8.5816 -8.5814 -6.3305 -6.3297 -6.0196 -6.0193 -5.6154 -5.6120 -4.1261 -4.1169 -4.0692 -4.0676 -3.9415 -3.9327 -3.6346 -3.6338 -3.6069 -3.5985 -3.4529 -3.4408 -3.3090 -3.2970 -3.1951 -3.1891 4.4813 4.4822 8.2622 8.2796 9.3626 9.4299 10.0466 10.0589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 3316 PWs) bands (ev): -24.1237 -24.1237 -23.2367 -23.2367 -23.1679 -23.1679 -23.1147 -23.1147 -8.6466 -8.6466 -6.3404 -6.3404 -5.8917 -5.8917 -5.3851 -5.3851 -4.3361 -4.3361 -4.1628 -4.1628 -3.9851 -3.9851 -3.6958 -3.6958 -3.6206 -3.6206 -3.3869 -3.3869 -3.2705 -3.2705 -3.1265 -3.1265 5.0147 5.0147 7.7192 7.7192 9.1076 9.1076 9.9593 9.9593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.1021 ( 3321 PWs) bands (ev): -24.2377 -24.2377 -23.1435 -23.1423 -23.1266 -23.1254 -23.1114 -23.1113 -8.4203 -8.4202 -6.3107 -6.3101 -6.2119 -6.2115 -6.0591 -6.0578 -3.9019 -3.8901 -3.8157 -3.7994 -3.6864 -3.6770 -3.6198 -3.6140 -3.5500 -3.5481 -3.5185 -3.5132 -3.4009 -3.3899 -3.3728 -3.3651 3.6730 3.6733 8.9895 8.9990 9.9478 10.0433 10.1262 10.2231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.3062 ( 3310 PWs) bands (ev): -24.1841 -24.1841 -23.1827 -23.1820 -23.1434 -23.1432 -23.1208 -23.1204 -8.5460 -8.5459 -6.2612 -6.2602 -6.1413 -6.1404 -5.7318 -5.7302 -4.0468 -4.0434 -4.0199 -4.0173 -3.8676 -3.8552 -3.6353 -3.6341 -3.5779 -3.5699 -3.4791 -3.4788 -3.3173 -3.3169 -3.2422 -3.2372 4.2512 4.2517 8.5399 8.5482 9.5718 9.5765 9.9000 9.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.5103 ( 3326 PWs) bands (ev): -24.1247 -24.1247 -23.2223 -23.2217 -23.1717 -23.1710 -23.1253 -23.1248 -8.6476 -8.6475 -6.2524 -6.2517 -5.9338 -5.9330 -5.5069 -5.5048 -4.2522 -4.2512 -4.1525 -4.1487 -3.9660 -3.9609 -3.7453 -3.7304 -3.6123 -3.5977 -3.3875 -3.3834 -3.2699 -3.2647 -3.1451 -3.1427 4.9603 4.9609 7.9578 7.9648 8.9372 8.9550 9.7444 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.2041 ( 3306 PWs) bands (ev): -24.1646 -24.1646 -23.2021 -23.2007 -23.1554 -23.1540 -23.1139 -23.1138 -8.5816 -8.5814 -6.3305 -6.3297 -6.0196 -6.0193 -5.6154 -5.6120 -4.1261 -4.1169 -4.0692 -4.0676 -3.9415 -3.9327 -3.6346 -3.6338 -3.6069 -3.5985 -3.4529 -3.4408 -3.3090 -3.2970 -3.1951 -3.1891 4.4813 4.4822 8.2622 8.2796 9.3626 9.4299 10.0466 10.0589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.4082 ( 3326 PWs) bands (ev): -24.1247 -24.1247 -23.2223 -23.2217 -23.1717 -23.1710 -23.1253 -23.1248 -8.6476 -8.6475 -6.2524 -6.2517 -5.9338 -5.9330 -5.5069 -5.5048 -4.2522 -4.2512 -4.1525 -4.1487 -3.9660 -3.9609 -3.7453 -3.7304 -3.6123 -3.5977 -3.3875 -3.3834 -3.2699 -3.2647 -3.1451 -3.1427 4.9603 4.9609 7.9578 7.9648 8.9372 8.9550 9.7444 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.6124 ( 3331 PWs) bands (ev): -24.1043 -24.1043 -23.2107 -23.2107 -23.1994 -23.1994 -23.1330 -23.1330 -8.6781 -8.6781 -6.1710 -6.1710 -5.7434 -5.7434 -5.7125 -5.7124 -4.2031 -4.2031 -4.1880 -4.1832 -3.9060 -3.9060 -3.8869 -3.8772 -3.6371 -3.6371 -3.3048 -3.3048 -3.2844 -3.2795 -3.1298 -3.1298 5.2049 5.2049 8.1982 8.1982 8.2758 8.2784 9.6137 9.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536-0.0000 ( 3310 PWs) bands (ev): -24.1841 -24.1841 -23.1827 -23.1820 -23.1434 -23.1432 -23.1208 -23.1204 -8.5460 -8.5459 -6.2612 -6.2602 -6.1413 -6.1404 -5.7318 -5.7302 -4.0468 -4.0434 -4.0199 -4.0173 -3.8676 -3.8552 -3.6353 -3.6341 -3.5779 -3.5699 -3.4791 -3.4788 -3.3173 -3.3169 -3.2422 -3.2372 4.2512 4.2517 8.5399 8.5482 9.5718 9.5765 9.9000 9.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5303-0.3062 ( 3316 PWs) bands (ev): -24.1237 -24.1237 -23.2367 -23.2367 -23.1679 -23.1679 -23.1147 -23.1147 -8.6466 -8.6466 -6.3404 -6.3404 -5.8917 -5.8917 -5.3851 -5.3851 -4.3361 -4.3361 -4.1628 -4.1628 -3.9851 -3.9851 -3.6958 -3.6958 -3.6206 -3.6206 -3.3869 -3.3869 -3.2705 -3.2705 -3.1265 -3.1265 5.0147 5.0147 7.7192 7.7192 9.1076 9.1076 9.9593 9.9593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5303-0.1021 ( 3326 PWs) bands (ev): -24.1247 -24.1247 -23.2223 -23.2217 -23.1717 -23.1710 -23.1253 -23.1248 -8.6476 -8.6475 -6.2524 -6.2517 -5.9338 -5.9330 -5.5069 -5.5048 -4.2522 -4.2512 -4.1525 -4.1487 -3.9660 -3.9609 -3.7453 -3.7304 -3.6123 -3.5977 -3.3875 -3.3834 -3.2699 -3.2647 -3.1451 -3.1427 4.9603 4.9609 7.9578 7.9648 8.9372 8.9550 9.7444 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0589 0.1021 ( 3321 PWs) bands (ev): -24.2377 -24.2377 -23.1435 -23.1423 -23.1266 -23.1254 -23.1114 -23.1113 -8.4203 -8.4202 -6.3107 -6.3101 -6.2119 -6.2115 -6.0591 -6.0578 -3.9019 -3.8901 -3.8157 -3.7994 -3.6864 -3.6770 -3.6198 -3.6140 -3.5500 -3.5481 -3.5185 -3.5132 -3.4009 -3.3899 -3.3728 -3.3651 3.6730 3.6733 8.9895 8.9990 9.9478 10.0433 10.1262 10.2231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0589 0.3062 ( 3310 PWs) bands (ev): -24.1841 -24.1841 -23.1827 -23.1820 -23.1434 -23.1432 -23.1208 -23.1204 -8.5460 -8.5459 -6.2612 -6.2602 -6.1413 -6.1404 -5.7318 -5.7302 -4.0468 -4.0434 -4.0199 -4.0173 -3.8676 -3.8552 -3.6353 -3.6341 -3.5779 -3.5699 -3.4791 -3.4788 -3.3173 -3.3169 -3.2422 -3.2372 4.2512 4.2517 8.5399 8.5482 9.5718 9.5765 9.9000 9.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0589 0.5103 ( 3326 PWs) bands (ev): -24.1247 -24.1247 -23.2223 -23.2217 -23.1717 -23.1710 -23.1253 -23.1248 -8.6476 -8.6475 -6.2524 -6.2517 -5.9338 -5.9330 -5.5069 -5.5048 -4.2522 -4.2512 -4.1525 -4.1487 -3.9660 -3.9609 -3.7453 -3.7304 -3.6123 -3.5977 -3.3875 -3.3834 -3.2699 -3.2647 -3.1451 -3.1427 4.9603 4.9609 7.9578 7.9648 8.9372 8.9550 9.7444 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2357 0.2041 ( 3310 PWs) bands (ev): -24.1841 -24.1841 -23.1827 -23.1820 -23.1434 -23.1432 -23.1208 -23.1204 -8.5460 -8.5459 -6.2612 -6.2602 -6.1413 -6.1404 -5.7318 -5.7302 -4.0468 -4.0434 -4.0199 -4.0173 -3.8676 -3.8552 -3.6353 -3.6341 -3.5779 -3.5699 -3.4791 -3.4788 -3.3173 -3.3169 -3.2422 -3.2372 4.2512 4.2517 8.5399 8.5482 9.5718 9.5765 9.9000 9.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2357 0.4082 ( 3334 PWs) bands (ev): -24.1411 -24.1411 -23.2100 -23.2100 -23.1492 -23.1492 -23.1397 -23.1396 -8.6015 -8.6015 -6.1816 -6.1816 -6.1464 -6.1450 -5.5749 -5.5749 -4.1374 -4.1374 -3.9928 -3.9907 -3.9907 -3.9827 -3.6639 -3.6639 -3.6292 -3.6262 -3.4650 -3.4650 -3.2447 -3.2447 -3.2287 -3.2223 4.8082 4.8082 8.1221 8.1221 9.2901 9.2901 9.3731 9.3770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2357 0.6124 ( 3334 PWs) bands (ev): -24.1189 -24.1189 -23.2076 -23.2076 -23.1738 -23.1738 -23.1445 -23.1445 -8.6275 -8.6275 -6.1739 -6.1739 -5.9540 -5.9540 -5.7296 -5.7296 -4.0463 -4.0463 -4.0268 -4.0268 -3.9726 -3.9726 -3.7728 -3.7728 -3.6774 -3.6774 -3.3686 -3.3686 -3.2848 -3.2848 -3.2049 -3.2049 5.1111 5.1111 8.1323 8.1323 8.7246 8.7246 9.2171 9.2171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2357-0.0000 ( 3299 PWs) bands (ev): -24.2049 -24.2049 -23.1512 -23.1512 -23.1370 -23.1370 -23.1326 -23.1326 -8.5166 -8.5166 -6.1522 -6.1522 -6.1147 -6.1147 -6.0161 -6.0161 -4.0836 -4.0836 -3.9379 -3.9379 -3.6743 -3.6743 -3.6362 -3.6362 -3.6119 -3.6119 -3.4215 -3.4215 -3.3928 -3.3928 -3.2836 -3.2836 3.9904 3.9904 8.9508 8.9508 9.6560 9.6560 9.7802 9.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4125 0.3062 ( 3326 PWs) bands (ev): -24.1247 -24.1247 -23.2223 -23.2217 -23.1717 -23.1710 -23.1253 -23.1248 -8.6476 -8.6475 -6.2524 -6.2517 -5.9338 -5.9330 -5.5069 -5.5048 -4.2522 -4.2512 -4.1525 -4.1487 -3.9660 -3.9609 -3.7453 -3.7304 -3.6123 -3.5977 -3.3875 -3.3834 -3.2699 -3.2647 -3.1451 -3.1427 4.9603 4.9609 7.9578 7.9648 8.9372 8.9550 9.7444 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4125 0.5103 ( 3334 PWs) bands (ev): -24.1189 -24.1189 -23.2076 -23.2076 -23.1738 -23.1738 -23.1445 -23.1445 -8.6275 -8.6275 -6.1739 -6.1739 -5.9540 -5.9540 -5.7296 -5.7296 -4.0463 -4.0463 -4.0268 -4.0268 -3.9726 -3.9726 -3.7728 -3.7728 -3.6774 -3.6774 -3.3686 -3.3686 -3.2848 -3.2848 -3.2049 -3.2049 5.1111 5.1111 8.1323 8.1323 8.7246 8.7246 9.2171 9.2171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4125-0.1021 ( 3327 PWs) bands (ev): -24.1326 -24.1325 -23.2016 -23.2003 -23.1710 -23.1693 -23.1384 -23.1373 -8.6690 -8.6688 -6.1134 -6.1117 -5.9304 -5.9288 -5.6190 -5.6153 -4.2572 -4.2535 -4.2460 -4.2393 -3.8958 -3.8863 -3.7682 -3.7493 -3.6506 -3.6362 -3.3209 -3.3117 -3.2712 -3.2591 -3.1422 -3.1388 4.7335 4.7343 8.3404 8.3564 9.0970 9.1518 9.4545 9.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4714-0.2041 ( 3326 PWs) bands (ev): -24.1247 -24.1247 -23.2223 -23.2217 -23.1717 -23.1710 -23.1253 -23.1248 -8.6476 -8.6475 -6.2524 -6.2517 -5.9338 -5.9330 -5.5069 -5.5048 -4.2522 -4.2512 -4.1525 -4.1487 -3.9660 -3.9609 -3.7453 -3.7304 -3.6123 -3.5977 -3.3875 -3.3834 -3.2699 -3.2647 -3.1451 -3.1427 4.9603 4.9609 7.9578 7.9648 8.9372 8.9550 9.7444 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4714 0.0000 ( 3334 PWs) bands (ev): -24.1411 -24.1411 -23.2100 -23.2100 -23.1492 -23.1492 -23.1397 -23.1396 -8.6015 -8.6015 -6.1816 -6.1816 -6.1464 -6.1450 -5.5749 -5.5749 -4.1374 -4.1374 -3.9928 -3.9907 -3.9907 -3.9827 -3.6639 -3.6639 -3.6292 -3.6262 -3.4650 -3.4650 -3.2447 -3.2447 -3.2287 -3.2223 4.8082 4.8082 8.1221 8.1221 9.2901 9.2901 9.3731 9.3770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4714-0.8165 ( 3322 PWs) bands (ev): -24.0919 -24.0919 -23.2353 -23.2352 -23.1846 -23.1834 -23.1389 -23.1377 -8.7313 -8.7311 -6.1194 -6.1176 -5.7996 -5.7970 -5.3895 -5.3881 -4.4194 -4.4192 -4.3073 -4.3058 -4.0241 -4.0186 -3.8470 -3.8319 -3.6573 -3.6447 -3.2770 -3.2762 -3.2036 -3.1989 -3.0806 -3.0800 5.2340 5.2347 7.8014 7.8021 8.8394 8.8557 9.4582 9.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4714-0.6124 ( 3328 PWs) bands (ev): -24.0756 -24.0755 -23.2247 -23.2240 -23.2009 -23.2008 -23.1522 -23.1517 -8.7694 -8.7693 -5.9820 -5.9806 -5.7179 -5.7178 -5.4804 -5.4771 -4.4139 -4.4128 -4.3737 -4.3728 -4.0099 -4.0088 -3.9073 -3.9029 -3.7338 -3.7312 -3.2065 -3.2060 -3.1743 -3.1691 -3.0653 -3.0638 5.3347 5.3354 8.0350 8.0404 8.4677 8.4687 9.3306 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2946-0.1021 ( 3310 PWs) bands (ev): -24.1841 -24.1841 -23.1827 -23.1820 -23.1434 -23.1432 -23.1208 -23.1204 -8.5460 -8.5459 -6.2612 -6.2602 -6.1413 -6.1404 -5.7318 -5.7302 -4.0468 -4.0434 -4.0199 -4.0173 -3.8676 -3.8552 -3.6353 -3.6341 -3.5779 -3.5699 -3.4791 -3.4788 -3.3173 -3.3169 -3.2422 -3.2372 4.2512 4.2517 8.5399 8.5482 9.5718 9.5765 9.9000 9.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2946 0.3062 ( 3327 PWs) bands (ev): -24.1326 -24.1325 -23.2016 -23.2003 -23.1710 -23.1693 -23.1384 -23.1373 -8.6690 -8.6688 -6.1134 -6.1117 -5.9304 -5.9288 -5.6190 -5.6153 -4.2572 -4.2535 -4.2460 -4.2393 -3.8958 -3.8863 -3.7682 -3.7493 -3.6506 -3.6362 -3.3209 -3.3117 -3.2712 -3.2591 -3.1422 -3.1388 4.7335 4.7343 8.3404 8.3564 9.0970 9.1518 9.4545 9.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2946-0.7144 ( 3328 PWs) bands (ev): -24.0756 -24.0755 -23.2247 -23.2240 -23.2009 -23.2008 -23.1522 -23.1517 -8.7694 -8.7693 -5.9820 -5.9806 -5.7179 -5.7178 -5.4804 -5.4771 -4.4139 -4.4128 -4.3737 -4.3728 -4.0099 -4.0088 -3.9073 -3.9029 -3.7338 -3.7312 -3.2065 -3.2060 -3.1743 -3.1691 -3.0653 -3.0638 5.3347 5.3354 8.0350 8.0404 8.4677 8.4687 9.3306 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1179 0.0000 ( 3321 PWs) bands (ev): -24.2377 -24.2377 -23.1435 -23.1423 -23.1266 -23.1254 -23.1114 -23.1113 -8.4203 -8.4202 -6.3107 -6.3101 -6.2119 -6.2115 -6.0591 -6.0578 -3.9019 -3.8901 -3.8157 -3.7994 -3.6864 -3.6770 -3.6198 -3.6140 -3.5500 -3.5481 -3.5185 -3.5132 -3.4009 -3.3899 -3.3728 -3.3651 3.6730 3.6733 8.9895 8.9990 9.9478 10.0433 10.1262 10.2231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1179 0.2041 ( 3299 PWs) bands (ev): -24.2049 -24.2049 -23.1512 -23.1512 -23.1370 -23.1370 -23.1326 -23.1326 -8.5166 -8.5166 -6.1522 -6.1522 -6.1147 -6.1147 -6.0161 -6.0161 -4.0836 -4.0836 -3.9379 -3.9379 -3.6743 -3.6743 -3.6362 -3.6362 -3.6119 -3.6119 -3.4215 -3.4215 -3.3928 -3.3928 -3.2836 -3.2836 3.9904 3.9904 8.9508 8.9508 9.6560 9.6560 9.7802 9.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1179 0.4082 ( 3327 PWs) bands (ev): -24.1326 -24.1325 -23.2016 -23.2003 -23.1710 -23.1693 -23.1384 -23.1373 -8.6690 -8.6688 -6.1134 -6.1117 -5.9304 -5.9288 -5.6190 -5.6153 -4.2572 -4.2535 -4.2460 -4.2393 -3.8958 -3.8863 -3.7682 -3.7493 -3.6506 -3.6362 -3.3209 -3.3117 -3.2712 -3.2591 -3.1422 -3.1388 4.7335 4.7343 8.3404 8.3564 9.0970 9.1518 9.4545 9.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1179-0.6124 ( 3322 PWs) bands (ev): -24.0919 -24.0919 -23.2353 -23.2352 -23.1846 -23.1834 -23.1389 -23.1377 -8.7313 -8.7311 -6.1194 -6.1176 -5.7996 -5.7970 -5.3895 -5.3881 -4.4194 -4.4192 -4.3073 -4.3058 -4.0241 -4.0186 -3.8470 -3.8319 -3.6573 -3.6447 -3.2770 -3.2762 -3.2036 -3.1989 -3.0806 -3.0800 5.2340 5.2347 7.8014 7.8021 8.8394 8.8557 9.4582 9.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1179 0.2041 ( 3306 PWs) bands (ev): -24.1646 -24.1646 -23.2021 -23.2007 -23.1554 -23.1540 -23.1139 -23.1138 -8.5816 -8.5814 -6.3305 -6.3297 -6.0196 -6.0193 -5.6154 -5.6120 -4.1261 -4.1169 -4.0692 -4.0676 -3.9415 -3.9327 -3.6346 -3.6338 -3.6069 -3.5985 -3.4529 -3.4408 -3.3090 -3.2970 -3.1951 -3.1891 4.4813 4.4822 8.2622 8.2796 9.3626 9.4299 10.0466 10.0589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1179 0.4082 ( 3326 PWs) bands (ev): -24.1247 -24.1247 -23.2223 -23.2217 -23.1717 -23.1710 -23.1253 -23.1248 -8.6476 -8.6475 -6.2524 -6.2517 -5.9338 -5.9330 -5.5069 -5.5048 -4.2522 -4.2512 -4.1525 -4.1487 -3.9660 -3.9609 -3.7453 -3.7304 -3.6123 -3.5977 -3.3875 -3.3834 -3.2699 -3.2647 -3.1451 -3.1427 4.9603 4.9609 7.9578 7.9648 8.9372 8.9550 9.7444 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1179 0.6124 ( 3331 PWs) bands (ev): -24.1043 -24.1043 -23.2107 -23.2107 -23.1994 -23.1994 -23.1330 -23.1330 -8.6781 -8.6781 -6.1710 -6.1710 -5.7434 -5.7434 -5.7125 -5.7124 -4.2031 -4.2031 -4.1880 -4.1832 -3.9060 -3.9060 -3.8869 -3.8772 -3.6371 -3.6371 -3.3048 -3.3048 -3.2844 -3.2795 -3.1298 -3.1298 5.2049 5.2049 8.1982 8.1982 8.2758 8.2784 9.6137 9.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1179-0.0000 ( 3310 PWs) bands (ev): -24.1841 -24.1841 -23.1827 -23.1820 -23.1434 -23.1432 -23.1208 -23.1204 -8.5460 -8.5459 -6.2612 -6.2602 -6.1413 -6.1404 -5.7318 -5.7302 -4.0468 -4.0434 -4.0199 -4.0173 -3.8676 -3.8552 -3.6353 -3.6341 -3.5779 -3.5699 -3.4791 -3.4788 -3.3173 -3.3169 -3.2422 -3.2372 4.2512 4.2517 8.5399 8.5482 9.5718 9.5765 9.9000 9.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2946 0.3062 ( 3326 PWs) bands (ev): -24.1247 -24.1247 -23.2223 -23.2217 -23.1717 -23.1710 -23.1253 -23.1248 -8.6476 -8.6475 -6.2524 -6.2517 -5.9338 -5.9330 -5.5069 -5.5048 -4.2522 -4.2512 -4.1525 -4.1487 -3.9660 -3.9609 -3.7453 -3.7304 -3.6123 -3.5977 -3.3875 -3.3834 -3.2699 -3.2647 -3.1451 -3.1427 4.9603 4.9609 7.9578 7.9648 8.9372 8.9550 9.7444 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2946 0.5103 ( 3334 PWs) bands (ev): -24.1189 -24.1189 -23.2076 -23.2076 -23.1738 -23.1738 -23.1445 -23.1445 -8.6275 -8.6275 -6.1739 -6.1739 -5.9540 -5.9540 -5.7296 -5.7296 -4.0463 -4.0463 -4.0268 -4.0268 -3.9726 -3.9726 -3.7728 -3.7728 -3.6774 -3.6774 -3.3686 -3.3686 -3.2848 -3.2848 -3.2049 -3.2049 5.1111 5.1111 8.1323 8.1323 8.7246 8.7246 9.2171 9.2171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2946-0.1021 ( 3327 PWs) bands (ev): -24.1326 -24.1325 -23.2016 -23.2003 -23.1710 -23.1693 -23.1384 -23.1373 -8.6690 -8.6688 -6.1134 -6.1117 -5.9304 -5.9288 -5.6190 -5.6153 -4.2572 -4.2535 -4.2460 -4.2393 -3.8958 -3.8863 -3.7682 -3.7493 -3.6506 -3.6362 -3.3209 -3.3117 -3.2712 -3.2591 -3.1422 -3.1388 4.7335 4.7343 8.3404 8.3564 9.0970 9.1518 9.4545 9.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4714 0.4082 ( 3331 PWs) bands (ev): -24.1043 -24.1043 -23.2107 -23.2107 -23.1994 -23.1994 -23.1330 -23.1330 -8.6781 -8.6781 -6.1710 -6.1710 -5.7434 -5.7434 -5.7125 -5.7124 -4.2031 -4.2031 -4.1880 -4.1832 -3.9060 -3.9060 -3.8869 -3.8772 -3.6371 -3.6371 -3.3048 -3.3048 -3.2844 -3.2795 -3.1298 -3.1298 5.2049 5.2049 8.1982 8.1982 8.2758 8.2784 9.6137 9.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4714 0.6124 ( 3334 PWs) bands (ev): -24.1189 -24.1189 -23.2076 -23.2076 -23.1738 -23.1738 -23.1445 -23.1445 -8.6275 -8.6275 -6.1739 -6.1739 -5.9540 -5.9540 -5.7296 -5.7296 -4.0463 -4.0463 -4.0268 -4.0268 -3.9726 -3.9726 -3.7728 -3.7728 -3.6774 -3.6774 -3.3686 -3.3686 -3.2848 -3.2848 -3.2049 -3.2049 5.1111 5.1111 8.1323 8.1323 8.7246 8.7246 9.2171 9.2171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4714-0.2041 ( 3328 PWs) bands (ev): -24.0756 -24.0755 -23.2247 -23.2240 -23.2009 -23.2008 -23.1522 -23.1517 -8.7694 -8.7693 -5.9820 -5.9806 -5.7179 -5.7178 -5.4804 -5.4771 -4.4139 -4.4128 -4.3737 -4.3728 -4.0099 -4.0088 -3.9073 -3.9029 -3.7338 -3.7312 -3.2065 -3.2060 -3.1743 -3.1691 -3.0653 -3.0638 5.3347 5.3354 8.0350 8.0404 8.4677 8.4687 9.3306 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4714-0.0000 ( 3332 PWs) bands (ev): -24.0615 -24.0615 -23.2092 -23.2092 -23.1951 -23.1951 -23.1897 -23.1897 -8.8108 -8.8108 -5.7291 -5.7291 -5.6940 -5.6940 -5.5789 -5.5789 -4.4537 -4.4537 -4.4483 -4.4483 -3.9568 -3.9568 -3.9180 -3.9180 -3.9084 -3.9084 -3.1418 -3.1418 -3.1166 -3.1166 -3.0582 -3.0582 5.3543 5.3543 8.4486 8.4486 8.5772 8.5772 8.6520 8.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4125-0.1021 ( 3326 PWs) bands (ev): -24.1247 -24.1247 -23.2223 -23.2217 -23.1717 -23.1710 -23.1253 -23.1248 -8.6476 -8.6475 -6.2524 -6.2517 -5.9338 -5.9330 -5.5069 -5.5048 -4.2522 -4.2512 -4.1525 -4.1487 -3.9660 -3.9609 -3.7453 -3.7304 -3.6123 -3.5977 -3.3875 -3.3834 -3.2699 -3.2647 -3.1451 -3.1427 4.9603 4.9609 7.9578 7.9648 8.9372 8.9550 9.7444 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4125 0.3062 ( 3328 PWs) bands (ev): -24.0756 -24.0755 -23.2247 -23.2240 -23.2009 -23.2008 -23.1522 -23.1517 -8.7694 -8.7693 -5.9820 -5.9806 -5.7179 -5.7178 -5.4804 -5.4771 -4.4139 -4.4128 -4.3737 -4.3728 -4.0099 -4.0088 -3.9073 -3.9029 -3.7338 -3.7312 -3.2065 -3.2060 -3.1743 -3.1691 -3.0653 -3.0638 5.3347 5.3354 8.0350 8.0404 8.4677 8.4687 9.3306 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4125-0.7144 ( 3354 PWs) bands (ev): -24.0214 -24.0213 -23.2339 -23.2336 -23.2140 -23.2134 -23.1942 -23.1934 -8.8704 -8.8703 -5.6645 -5.6593 -5.5631 -5.5578 -5.3940 -5.3921 -4.5459 -4.5451 -4.5201 -4.5195 -4.1230 -4.1202 -4.0373 -4.0314 -3.9530 -3.9499 -3.0789 -3.0784 -3.0529 -3.0486 -3.0103 -3.0093 5.7971 5.7974 7.9786 7.9788 8.3379 8.3446 8.6377 8.6494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2357 0.0000 ( 3306 PWs) bands (ev): -24.1646 -24.1646 -23.2021 -23.2007 -23.1554 -23.1540 -23.1139 -23.1138 -8.5816 -8.5814 -6.3305 -6.3297 -6.0196 -6.0193 -5.6154 -5.6120 -4.1261 -4.1169 -4.0692 -4.0676 -3.9415 -3.9327 -3.6346 -3.6338 -3.6069 -3.5985 -3.4529 -3.4408 -3.3090 -3.2970 -3.1951 -3.1891 4.4813 4.4822 8.2622 8.2796 9.3626 9.4299 10.0466 10.0589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2357 0.2041 ( 3327 PWs) bands (ev): -24.1326 -24.1325 -23.2016 -23.2003 -23.1710 -23.1693 -23.1384 -23.1373 -8.6690 -8.6688 -6.1134 -6.1117 -5.9304 -5.9288 -5.6190 -5.6153 -4.2572 -4.2535 -4.2460 -4.2393 -3.8958 -3.8863 -3.7682 -3.7493 -3.6506 -3.6362 -3.3209 -3.3117 -3.2712 -3.2591 -3.1422 -3.1388 4.7335 4.7343 8.3404 8.3564 9.0970 9.1518 9.4545 9.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2357 0.4082 ( 3332 PWs) bands (ev): -24.0615 -24.0615 -23.2092 -23.2092 -23.1951 -23.1951 -23.1897 -23.1897 -8.8108 -8.8108 -5.7291 -5.7291 -5.6940 -5.6940 -5.5789 -5.5789 -4.4537 -4.4537 -4.4483 -4.4483 -3.9568 -3.9568 -3.9180 -3.9180 -3.9084 -3.9084 -3.1418 -3.1418 -3.1166 -3.1166 -3.0582 -3.0582 5.3543 5.3543 8.4486 8.4486 8.5772 8.5772 8.6520 8.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2357-0.6124 ( 3354 PWs) bands (ev): -24.0214 -24.0213 -23.2339 -23.2336 -23.2140 -23.2134 -23.1942 -23.1934 -8.8704 -8.8703 -5.6645 -5.6593 -5.5631 -5.5578 -5.3940 -5.3921 -4.5459 -4.5451 -4.5201 -4.5195 -4.1230 -4.1202 -4.0373 -4.0314 -3.9530 -3.9499 -3.0789 -3.0784 -3.0529 -3.0486 -3.0103 -3.0093 5.7971 5.7974 7.9786 7.9788 8.3379 8.3446 8.6377 8.6494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0589 0.1021 ( 3310 PWs) bands (ev): -24.1841 -24.1841 -23.1827 -23.1820 -23.1434 -23.1432 -23.1208 -23.1204 -8.5460 -8.5459 -6.2612 -6.2602 -6.1413 -6.1404 -5.7318 -5.7302 -4.0468 -4.0434 -4.0199 -4.0173 -3.8676 -3.8552 -3.6353 -3.6341 -3.5779 -3.5699 -3.4791 -3.4788 -3.3173 -3.3169 -3.2422 -3.2372 4.2512 4.2517 8.5399 8.5482 9.5718 9.5765 9.9000 9.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0589 0.3062 ( 3327 PWs) bands (ev): -24.1326 -24.1325 -23.2016 -23.2003 -23.1710 -23.1693 -23.1384 -23.1373 -8.6690 -8.6688 -6.1134 -6.1117 -5.9304 -5.9288 -5.6190 -5.6153 -4.2572 -4.2535 -4.2460 -4.2393 -3.8958 -3.8863 -3.7682 -3.7493 -3.6506 -3.6362 -3.3209 -3.3117 -3.2712 -3.2591 -3.1422 -3.1388 4.7335 4.7343 8.3404 8.3564 9.0970 9.1518 9.4545 9.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0589 0.5103 ( 3328 PWs) bands (ev): -24.0756 -24.0755 -23.2247 -23.2240 -23.2009 -23.2008 -23.1522 -23.1517 -8.7694 -8.7693 -5.9820 -5.9806 -5.7179 -5.7178 -5.4804 -5.4771 -4.4139 -4.4128 -4.3737 -4.3728 -4.0099 -4.0088 -3.9073 -3.9029 -3.7338 -3.7312 -3.2065 -3.2060 -3.1743 -3.1691 -3.0653 -3.0638 5.3347 5.3354 8.0350 8.0404 8.4677 8.4687 9.3306 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1768-0.3062 ( 3316 PWs) bands (ev): -24.1237 -24.1237 -23.2367 -23.2367 -23.1679 -23.1679 -23.1147 -23.1147 -8.6466 -8.6466 -6.3404 -6.3404 -5.8917 -5.8917 -5.3851 -5.3851 -4.3361 -4.3361 -4.1628 -4.1628 -3.9851 -3.9851 -3.6958 -3.6958 -3.6206 -3.6206 -3.3869 -3.3869 -3.2705 -3.2705 -3.1265 -3.1265 5.0147 5.0147 7.7192 7.7192 9.1076 9.1076 9.9593 9.9593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1768-0.1021 ( 3326 PWs) bands (ev): -24.1247 -24.1247 -23.2223 -23.2217 -23.1717 -23.1710 -23.1253 -23.1248 -8.6476 -8.6475 -6.2524 -6.2517 -5.9338 -5.9330 -5.5069 -5.5048 -4.2522 -4.2512 -4.1525 -4.1487 -3.9660 -3.9609 -3.7453 -3.7304 -3.6123 -3.5977 -3.3875 -3.3834 -3.2699 -3.2647 -3.1451 -3.1427 4.9603 4.9609 7.9578 7.9648 8.9372 8.9550 9.7444 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.2041 ( 3326 PWs) bands (ev): -24.1247 -24.1247 -23.2223 -23.2217 -23.1717 -23.1710 -23.1253 -23.1248 -8.6476 -8.6475 -6.2524 -6.2517 -5.9338 -5.9330 -5.5069 -5.5048 -4.2522 -4.2512 -4.1525 -4.1487 -3.9660 -3.9609 -3.7453 -3.7304 -3.6123 -3.5977 -3.3875 -3.3834 -3.2699 -3.2647 -3.1451 -3.1427 4.9603 4.9609 7.9578 7.9648 8.9372 8.9550 9.7444 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 ( 3334 PWs) bands (ev): -24.1411 -24.1411 -23.2100 -23.2100 -23.1492 -23.1492 -23.1397 -23.1396 -8.6015 -8.6015 -6.1816 -6.1816 -6.1464 -6.1450 -5.5749 -5.5749 -4.1374 -4.1374 -3.9928 -3.9907 -3.9907 -3.9827 -3.6639 -3.6639 -3.6292 -3.6262 -3.4650 -3.4650 -3.2447 -3.2447 -3.2287 -3.2223 4.8082 4.8082 8.1221 8.1221 9.2901 9.2901 9.3731 9.3770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8165 ( 3322 PWs) bands (ev): -24.0919 -24.0919 -23.2353 -23.2352 -23.1846 -23.1834 -23.1389 -23.1377 -8.7313 -8.7311 -6.1194 -6.1176 -5.7996 -5.7970 -5.3895 -5.3881 -4.4194 -4.4192 -4.3073 -4.3058 -4.0241 -4.0186 -3.8470 -3.8319 -3.6573 -3.6447 -3.2770 -3.2762 -3.2036 -3.1989 -3.0806 -3.0800 5.2340 5.2347 7.8014 7.8021 8.8394 8.8557 9.4582 9.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 3328 PWs) bands (ev): -24.0756 -24.0755 -23.2247 -23.2240 -23.2009 -23.2008 -23.1522 -23.1517 -8.7694 -8.7693 -5.9820 -5.9806 -5.7179 -5.7178 -5.4804 -5.4771 -4.4139 -4.4128 -4.3737 -4.3728 -4.0099 -4.0088 -3.9073 -3.9029 -3.7338 -3.7312 -3.2065 -3.2060 -3.1743 -3.1691 -3.0653 -3.0638 5.3347 5.3354 8.0350 8.0404 8.4677 8.4687 9.3306 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768-0.1021 ( 3326 PWs) bands (ev): -24.1247 -24.1247 -23.2223 -23.2217 -23.1717 -23.1710 -23.1253 -23.1248 -8.6476 -8.6475 -6.2524 -6.2517 -5.9338 -5.9330 -5.5069 -5.5048 -4.2522 -4.2512 -4.1525 -4.1487 -3.9660 -3.9609 -3.7453 -3.7304 -3.6123 -3.5977 -3.3875 -3.3834 -3.2699 -3.2647 -3.1451 -3.1427 4.9603 4.9609 7.9578 7.9648 8.9372 8.9550 9.7444 9.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.3062 ( 3328 PWs) bands (ev): -24.0756 -24.0755 -23.2247 -23.2240 -23.2009 -23.2008 -23.1522 -23.1517 -8.7694 -8.7693 -5.9820 -5.9806 -5.7179 -5.7178 -5.4804 -5.4771 -4.4139 -4.4128 -4.3737 -4.3728 -4.0099 -4.0088 -3.9073 -3.9029 -3.7338 -3.7312 -3.2065 -3.2060 -3.1743 -3.1691 -3.0653 -3.0638 5.3347 5.3354 8.0350 8.0404 8.4677 8.4687 9.3306 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768-0.7144 ( 3354 PWs) bands (ev): -24.0214 -24.0213 -23.2339 -23.2336 -23.2140 -23.2134 -23.1942 -23.1934 -8.8704 -8.8703 -5.6645 -5.6593 -5.5631 -5.5578 -5.3940 -5.3921 -4.5459 -4.5451 -4.5201 -4.5195 -4.1230 -4.1202 -4.0373 -4.0314 -3.9530 -3.9499 -3.0789 -3.0784 -3.0529 -3.0486 -3.0103 -3.0093 5.7971 5.7974 7.9786 7.9788 8.3379 8.3446 8.6377 8.6494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7071-0.6124 ( 3316 PWs) bands (ev): -24.1237 -24.1237 -23.2367 -23.2367 -23.1679 -23.1679 -23.1147 -23.1147 -8.6466 -8.6466 -6.3404 -6.3404 -5.8917 -5.8917 -5.3851 -5.3851 -4.3361 -4.3361 -4.1628 -4.1628 -3.9851 -3.9851 -3.6958 -3.6958 -3.6206 -3.6206 -3.3869 -3.3869 -3.2705 -3.2705 -3.1265 -3.1265 5.0147 5.0147 7.7192 7.7192 9.1076 9.1076 9.9593 9.9593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7071-0.4082 ( 3322 PWs) bands (ev): -24.0919 -24.0919 -23.2353 -23.2352 -23.1846 -23.1834 -23.1389 -23.1377 -8.7313 -8.7311 -6.1194 -6.1176 -5.7996 -5.7970 -5.3895 -5.3881 -4.4194 -4.4192 -4.3073 -4.3058 -4.0241 -4.0186 -3.8470 -3.8319 -3.6573 -3.6447 -3.2770 -3.2762 -3.2036 -3.1989 -3.0806 -3.0800 5.2340 5.2347 7.8014 7.8021 8.8394 8.8557 9.4582 9.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7071-0.2041 ( 3354 PWs) bands (ev): -24.0214 -24.0213 -23.2339 -23.2336 -23.2140 -23.2134 -23.1942 -23.1934 -8.8704 -8.8703 -5.6645 -5.6593 -5.5631 -5.5578 -5.3940 -5.3921 -4.5459 -4.5451 -4.5201 -4.5195 -4.1230 -4.1202 -4.0373 -4.0314 -3.9530 -3.9499 -3.0789 -3.0784 -3.0529 -3.0486 -3.0103 -3.0093 5.7971 5.7974 7.9786 7.9788 8.3379 8.3446 8.6377 8.6494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7071-1.2247 ( 3300 PWs) bands (ev): -23.9813 -23.9813 -23.2399 -23.2399 -23.2238 -23.2238 -23.2238 -23.2238 -8.9293 -8.9293 -5.4320 -5.4320 -5.3797 -5.3797 -5.3797 -5.3797 -4.5980 -4.5980 -4.5980 -4.5980 -4.2031 -4.2031 -4.1496 -4.1496 -4.1496 -4.1496 -3.0080 -3.0080 -2.9750 -2.9750 -2.9750 -2.9750 6.2240 6.2240 7.9885 7.9885 8.1505 8.1505 8.1505 8.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.7396 ev ! total energy = -206.73440392 Ry Harris-Foulkes estimate = -206.73440377 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.34401388 Ry hartree contribution = 81.86645176 Ry xc contribution = -45.06429360 Ry ewald contribution = -110.19254820 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GeF4.save init_run : 5.60s CPU 16.14s WALL ( 1 calls) electrons : 84.97s CPU 87.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.96s CPU 4.94s WALL ( 1 calls) potinit : 0.34s CPU 1.78s WALL ( 1 calls) Called by electrons: c_bands : 73.05s CPU 73.82s WALL ( 9 calls) sum_band : 10.75s CPU 11.16s WALL ( 9 calls) v_of_rho : 0.30s CPU 1.14s WALL ( 10 calls) v_h : 0.04s CPU 0.04s WALL ( 10 calls) v_xc : 0.25s CPU 0.73s WALL ( 10 calls) newd : 0.36s CPU 0.80s WALL ( 10 calls) mix_rho : 0.48s CPU 1.21s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.17s WALL ( 1292 calls) cegterg : 71.29s CPU 71.82s WALL ( 612 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.46s WALL ( 612 calls) addusdens : 0.15s CPU 0.15s WALL ( 9 calls) Called by *egterg: h_psi : 46.68s CPU 48.19s WALL ( 2166 calls) s_psi : 1.68s CPU 1.77s WALL ( 2166 calls) g_psi : 0.08s CPU 0.09s WALL ( 1486 calls) cdiaghg : 13.27s CPU 13.14s WALL ( 2098 calls) cegterg:over : 5.14s CPU 4.67s WALL ( 1486 calls) cegterg:upda : 0.41s CPU 0.92s WALL ( 1486 calls) cegterg:last : 0.23s CPU 0.47s WALL ( 612 calls) Called by h_psi: h_psi:vloc : 41.52s CPU 42.26s WALL ( 2166 calls) h_psi:vnl : 5.09s CPU 5.79s WALL ( 2166 calls) add_vuspsi : 0.75s CPU 1.45s WALL ( 2166 calls) General routines calbec : 5.81s CPU 5.51s WALL ( 2778 calls) fft : 0.51s CPU 1.73s WALL ( 294 calls) ffts : 0.04s CPU 0.11s WALL ( 76 calls) fftw : 46.54s CPU 47.41s WALL ( 304056 calls) interpolate : 0.10s CPU 0.19s WALL ( 76 calls) Parallel routines fft_scatter : 29.73s CPU 30.67s WALL ( 304426 calls) PWSCF : 1m39.44s CPU 2m22.10s WALL This run was terminated on: 3:24:17 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=