Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:33:51 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 79 34 10 4693 1310 212 Max 81 35 11 4696 1333 217 Sum 2547 1097 325 150219 42265 6823 bravais-lattice index = 14 lattice parameter (alat) = 6.1794 a.u. unit-cell volume = 911.3073 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 457.0000 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)= 6.179404 celldm(2)= 1.840979 celldm(3)= 2.097859 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.840979 0.000000 ) a(3) = ( 0.000000 0.000000 2.097859 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.543189 -0.000000 ) b(3) = ( 0.000000 0.000000 0.476676 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Cr 14.00 51.99610 Cr( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 55 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1191691), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2383382), wk = 0.0062500 k( 4) = ( 0.0000000 0.1086379 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1086379 0.1191691), wk = 0.0125000 k( 6) = ( 0.0000000 0.1086379 -0.2383382), wk = 0.0125000 k( 7) = ( 0.0000000 0.2172757 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2172757 0.1191691), wk = 0.0125000 k( 9) = ( 0.0000000 0.2172757 -0.2383382), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1191691), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2383382), wk = 0.0125000 k( 13) = ( 0.1250000 0.1086379 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1086379 0.1191691), wk = 0.0250000 k( 15) = ( 0.1250000 0.1086379 -0.2383382), wk = 0.0250000 k( 16) = ( 0.1250000 0.2172757 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2172757 0.1191691), wk = 0.0250000 k( 18) = ( 0.1250000 0.2172757 -0.2383382), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1191691), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2383382), wk = 0.0125000 k( 22) = ( 0.2500000 0.1086379 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1086379 0.1191691), wk = 0.0250000 k( 24) = ( 0.2500000 0.1086379 -0.2383382), wk = 0.0250000 k( 25) = ( 0.2500000 0.2172757 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2172757 0.1191691), wk = 0.0250000 k( 27) = ( 0.2500000 0.2172757 -0.2383382), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1191691), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2383382), wk = 0.0125000 k( 31) = ( 0.3750000 0.1086379 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1086379 0.1191691), wk = 0.0250000 k( 33) = ( 0.3750000 0.1086379 -0.2383382), wk = 0.0250000 k( 34) = ( 0.3750000 0.2172757 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2172757 0.1191691), wk = 0.0250000 k( 36) = ( 0.3750000 0.2172757 -0.2383382), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1191691), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2383382), wk = 0.0062500 k( 40) = ( -0.5000000 0.1086379 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1086379 0.1191691), wk = 0.0125000 k( 42) = ( -0.5000000 0.1086379 -0.2383382), wk = 0.0125000 k( 43) = ( -0.5000000 0.2172757 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2172757 0.1191691), wk = 0.0125000 k( 45) = ( -0.5000000 0.2172757 -0.2383382), wk = 0.0125000 k( 46) = ( 0.0000000 0.1086379 -0.1191691), wk = 0.0125000 k( 47) = ( 0.0000000 0.2172757 -0.1191691), wk = 0.0125000 k( 48) = ( -0.1250000 0.1086379 -0.1191691), wk = 0.0250000 k( 49) = ( -0.1250000 0.2172757 -0.1191691), wk = 0.0250000 k( 50) = ( -0.2500000 0.1086379 -0.1191691), wk = 0.0250000 k( 51) = ( -0.2500000 0.2172757 -0.1191691), wk = 0.0250000 k( 52) = ( -0.3750000 0.1086379 -0.1191691), wk = 0.0250000 k( 53) = ( -0.3750000 0.2172757 -0.1191691), wk = 0.0250000 k( 54) = ( 0.5000000 0.1086379 -0.1191691), wk = 0.0125000 k( 55) = ( 0.5000000 0.2172757 -0.1191691), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0125000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0125000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0250000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0250000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0250000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0250000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0250000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0250000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0125000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0125000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 k( 46) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0125000 k( 47) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0125000 k( 48) = ( -0.1250000 0.2000000 -0.2500000), wk = 0.0250000 k( 49) = ( -0.1250000 0.4000000 -0.2500000), wk = 0.0250000 k( 50) = ( -0.2500000 0.2000000 -0.2500000), wk = 0.0250000 k( 51) = ( -0.2500000 0.4000000 -0.2500000), wk = 0.0250000 k( 52) = ( -0.3750000 0.2000000 -0.2500000), wk = 0.0250000 k( 53) = ( -0.3750000 0.4000000 -0.2500000), wk = 0.0250000 k( 54) = ( 0.5000000 0.2000000 -0.2500000), wk = 0.0125000 k( 55) = ( 0.5000000 0.4000000 -0.2500000), wk = 0.0125000 Dense grid: 150219 G-vectors FFT dimensions: ( 45, 80, 90) Smooth grid: 42265 G-vectors FFT dimensions: ( 27, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 344, 58) NL pseudopotentials 0.54 Mb ( 172, 204) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4695) G-vector shells 0.02 Mb ( 2298) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 344, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 47.99611, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 60.8 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 18.1 secs total energy = -428.35624715 Ry Harris-Foulkes estimate = -429.67078400 Ry estimated scf accuracy < 2.76293944 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-03, avg # of iterations = 5.0 total cpu time spent up to now is 32.6 secs total energy = -428.78378060 Ry Harris-Foulkes estimate = -430.81590077 Ry estimated scf accuracy < 11.54902003 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-03, avg # of iterations = 3.8 total cpu time spent up to now is 48.0 secs total energy = -429.54186659 Ry Harris-Foulkes estimate = -429.47485766 Ry estimated scf accuracy < 0.53661035 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.2 total cpu time spent up to now is 58.8 secs total energy = -429.35813691 Ry Harris-Foulkes estimate = -429.57963434 Ry estimated scf accuracy < 0.93905443 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.8 total cpu time spent up to now is 72.3 secs total energy = -429.48922795 Ry Harris-Foulkes estimate = -429.49431277 Ry estimated scf accuracy < 0.16342405 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 1.5 total cpu time spent up to now is 81.6 secs total energy = -429.48625915 Ry Harris-Foulkes estimate = -429.50102478 Ry estimated scf accuracy < 0.52533785 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 90.5 secs total energy = -429.47709692 Ry Harris-Foulkes estimate = -429.49296455 Ry estimated scf accuracy < 0.11876715 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 99.5 secs total energy = -429.48067619 Ry Harris-Foulkes estimate = -429.48276102 Ry estimated scf accuracy < 0.01238382 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 4.7 total cpu time spent up to now is 112.8 secs total energy = -429.48336845 Ry Harris-Foulkes estimate = -429.48413389 Ry estimated scf accuracy < 0.00691984 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 1.1 total cpu time spent up to now is 121.9 secs total energy = -429.48356199 Ry Harris-Foulkes estimate = -429.48362924 Ry estimated scf accuracy < 0.00129708 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 3.4 total cpu time spent up to now is 132.6 secs total energy = -429.48351529 Ry Harris-Foulkes estimate = -429.48364271 Ry estimated scf accuracy < 0.00052980 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 4.4 total cpu time spent up to now is 145.9 secs total energy = -429.48365047 Ry Harris-Foulkes estimate = -429.48371864 Ry estimated scf accuracy < 0.00054451 Ry iteration # 13 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 1.0 total cpu time spent up to now is 155.0 secs total energy = -429.48365877 Ry Harris-Foulkes estimate = -429.48367275 Ry estimated scf accuracy < 0.00008850 Ry iteration # 14 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.6 total cpu time spent up to now is 167.1 secs total energy = -429.48368051 Ry Harris-Foulkes estimate = -429.48368324 Ry estimated scf accuracy < 0.00003730 Ry iteration # 15 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.77E-08, avg # of iterations = 1.9 total cpu time spent up to now is 176.6 secs total energy = -429.48367973 Ry Harris-Foulkes estimate = -429.48368173 Ry estimated scf accuracy < 0.00001479 Ry iteration # 16 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.9 total cpu time spent up to now is 187.3 secs total energy = -429.48368150 Ry Harris-Foulkes estimate = -429.48368143 Ry estimated scf accuracy < 0.00000013 Ry iteration # 17 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 5.0 total cpu time spent up to now is 204.7 secs total energy = -429.48368174 Ry Harris-Foulkes estimate = -429.48368173 Ry estimated scf accuracy < 0.00000057 Ry iteration # 18 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 1.1 total cpu time spent up to now is 213.7 secs total energy = -429.48368178 Ry Harris-Foulkes estimate = -429.48368175 Ry estimated scf accuracy < 0.00000025 Ry iteration # 19 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 1.0 total cpu time spent up to now is 222.7 secs total energy = -429.48368176 Ry Harris-Foulkes estimate = -429.48368179 Ry estimated scf accuracy < 0.00000038 Ry iteration # 20 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.5 total cpu time spent up to now is 232.6 secs total energy = -429.48368177 Ry Harris-Foulkes estimate = -429.48368177 Ry estimated scf accuracy < 0.00000006 Ry iteration # 21 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 3.1 total cpu time spent up to now is 243.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5269 PWs) bands (ev): -62.2910 -62.2910 -62.2904 -62.2904 -34.3428 -34.3428 -34.3417 -34.3417 -33.3761 -33.3761 -33.3752 -33.3752 -33.2154 -33.2154 -33.2147 -33.2147 -2.8191 -2.8191 -0.7806 -0.7806 -0.1020 -0.1020 0.3614 0.3614 3.9190 3.9190 4.7314 4.7314 5.7593 5.7593 6.3243 6.3243 6.3947 6.3947 7.0293 7.0293 8.3130 8.3130 8.6359 8.6359 8.7662 8.7662 8.8113 8.8113 8.9808 8.9808 9.3122 9.3122 9.3357 9.3357 9.3655 9.3655 10.7026 10.7026 11.2451 11.2451 12.1712 12.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1322 0.1322 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 0.1192 ( 5287 PWs) bands (ev): -62.2910 -62.2910 -62.2904 -62.2904 -34.3426 -34.3426 -34.3419 -34.3419 -33.3760 -33.3760 -33.3754 -33.3754 -33.2153 -33.2153 -33.2148 -33.2148 -2.6400 -2.6400 -1.3714 -1.3714 0.2580 0.2580 0.4058 0.4058 3.9571 3.9571 4.9655 4.9655 5.1789 5.1789 6.2974 6.2974 6.7447 6.7447 7.7104 7.7104 8.3717 8.3717 8.4912 8.4912 8.7882 8.7882 8.8139 8.8139 8.9857 8.9857 9.2638 9.2638 9.2734 9.2734 9.3154 9.3154 10.7792 10.7792 11.1634 11.1634 11.5559 11.5559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0959 0.0959 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 0.0000-0.2383 ( 5292 PWs) bands (ev): -62.2910 -62.2910 -62.2904 -62.2904 -34.3424 -34.3424 -34.3422 -34.3422 -33.3759 -33.3759 -33.3756 -33.3756 -33.2152 -33.2152 -33.2150 -33.2150 -2.1259 -2.1259 -2.1259 -2.1259 0.4485 0.4485 0.4485 0.4485 4.2265 4.2265 4.2265 4.2265 6.1092 6.1092 6.1092 6.1092 7.2062 7.2062 7.2062 7.2062 8.4771 8.4771 8.4771 8.4771 8.8297 8.8297 8.8297 8.8297 9.1646 9.1646 9.1646 9.1646 9.2449 9.2449 9.2449 9.2449 11.1721 11.1721 11.1721 11.1721 11.4522 11.4522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1086-0.0000 ( 5269 PWs) bands (ev): -62.2910 -62.2910 -62.2904 -62.2904 -34.3427 -34.3427 -34.3418 -34.3418 -33.3761 -33.3761 -33.3753 -33.3753 -33.2154 -33.2154 -33.2148 -33.2148 -2.6670 -2.6670 -0.9662 -0.9662 -0.0631 -0.0631 0.1422 0.1422 4.2915 4.2915 4.6469 4.6469 4.8036 4.8036 6.9165 6.9165 7.0846 7.0846 7.4695 7.4695 8.3416 8.3416 8.5903 8.5903 8.7543 8.7543 8.7922 8.7922 8.9317 8.9317 9.2312 9.2312 9.2788 9.2788 9.3264 9.3264 10.7969 10.7969 11.5487 11.5487 11.9692 11.9692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8488 0.8488 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 0.1086 0.1192 ( 5272 PWs) bands (ev): -62.2910 -62.2910 -62.2904 -62.2904 -34.3426 -34.3426 -34.3420 -34.3420 -33.3760 -33.3760 -33.3754 -33.3754 -33.2153 -33.2153 -33.2148 -33.2148 -2.4926 -2.4926 -1.3303 -1.3303 -0.1360 -0.1360 0.2851 0.2851 4.2577 4.2577 4.7162 4.7162 5.5497 5.5497 6.4023 6.4023 7.0454 7.0454 7.7083 7.7083 8.4247 8.4247 8.4781 8.4781 8.7361 8.7361 8.7981 8.7981 8.9330 8.9330 9.1456 9.1456 9.2390 9.2390 9.3361 9.3361 11.0080 11.0080 11.2594 11.2594 11.5899 11.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8360 0.8360 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 0.1086-0.2383 ( 5252 PWs) bands (ev): -62.2910 -62.2910 -62.2904 -62.2904 -34.3423 -34.3423 -34.3421 -34.3421 -33.3758 -33.3758 -33.3756 -33.3756 -33.2151 -33.2151 -33.2149 -33.2149 -1.9995 -1.9995 -1.9995 -1.9995 0.0958 0.0958 0.0958 0.0958 4.5718 4.5718 4.5718 4.5718 6.4213 6.4213 6.4214 6.4214 7.0202 7.0202 7.0203 7.0203 8.4331 8.4331 8.4331 8.4331 8.7593 8.7593 8.7593 8.7593 8.9858 8.9858 8.9858 8.9858 9.2778 9.2778 9.2778 9.2778 10.7766 10.7766 10.7767 10.7767 12.2283 12.2284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0955 0.0955 0.0955 0.0955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2173-0.0000 ( 5234 PWs) bands (ev): -62.2910 -62.2910 -62.2904 -62.2904 -34.3424 -34.3424 -34.3420 -34.3420 -33.3759 -33.3759 -33.3755 -33.3755 -33.2152 -33.2152 -33.2148 -33.2148 -2.2272 -2.2272 -1.5733 -1.5733 0.0052 0.0052 0.0292 0.0292 3.8791 3.8791 4.0233 4.0233 6.2198 6.2198 7.2560 7.2560 7.3903 7.3903 7.8816 7.8816 8.4800 8.4800 8.5461 8.5461 8.7035 8.7035 8.7562 8.7562 8.7876 8.7876 8.9773 8.9773 9.2484 9.2484 9.2770 9.2770 11.3173 11.3173 11.6035 11.6035 12.2289 12.2289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1649 0.1649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2173 0.1192 ( 5268 PWs) bands (ev): -62.2910 -62.2910 -62.2904 -62.2904 -34.3424 -34.3424 -34.3421 -34.3421 -33.3759 -33.3759 -33.3756 -33.3756 -33.2152 -33.2152 -33.2149 -33.2149 -2.0741 -2.0741 -1.5237 -1.5237 -0.4141 -0.4141 -0.0928 -0.0928 4.2609 4.2609 4.7125 4.7125 6.1319 6.1319 7.1014 7.1014 7.4426 7.4426 7.8791 7.8791 8.0947 8.0947 8.5630 8.5630 8.6535 8.6535 8.7006 8.7006 8.7426 8.7426 8.7799 8.7799 9.2738 9.2738 9.3247 9.3247 10.8127 10.8127 11.1121 11.1121 12.2478 12.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173-0.2383 ( 5270 PWs) bands (ev): -62.2910 -62.2910 -62.2904 -62.2904 -34.3424 -34.3424 -34.3421 -34.3421 -33.3758 -33.3758 -33.3756 -33.3756 -33.2152 -33.2152 -33.2149 -33.2149 -1.6998 -1.6998 -1.6998 -1.6998 -0.5014 -0.5014 -0.5014 -0.5014 5.1497 5.1497 5.1497 5.1497 6.3197 6.3197 6.3197 6.3197 7.5443 7.5443 7.5443 7.5443 8.3400 8.3400 8.3400 8.3400 8.5684 8.5684 8.5684 8.5684 8.6931 8.6931 8.6931 8.6931 9.3329 9.3329 9.3329 9.3329 10.4745 10.4745 10.4746 10.4746 12.6675 12.6675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0000-0.0000 ( 5278 PWs) bands (ev): -62.2906 -62.2906 -62.2901 -62.2901 -34.3441 -34.3441 -34.3431 -34.3431 -33.3783 -33.3783 -33.3775 -33.3775 -33.2161 -33.2161 -33.2154 -33.2154 -2.6073 -2.6073 -0.6023 -0.6023 0.0822 0.0822 0.5319 0.5319 4.1562 4.1562 4.9143 4.9143 5.8437 5.8437 6.4927 6.4927 6.5099 6.5099 7.1157 7.1157 8.0153 8.0153 8.5898 8.5898 8.6081 8.6081 8.7123 8.7123 8.9579 8.9579 9.1589 9.1589 9.2059 9.2059 9.2522 9.2522 10.1332 10.1332 10.8053 10.8053 11.6460 11.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4508 0.4508 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 = 0.1250-0.0000 0.1192 ( 5273 PWs) bands (ev): -62.2906 -62.2906 -62.2901 -62.2901 -34.3439 -34.3439 -34.3432 -34.3432 -33.3782 -33.3782 -33.3776 -33.3776 -33.2160 -33.2160 -33.2155 -33.2155 -2.4295 -2.4295 -1.1761 -1.1761 0.4251 0.4251 0.5740 0.5740 4.1728 4.1728 5.1573 5.1573 5.3713 5.3713 6.3496 6.3496 6.8543 6.8543 7.6900 7.6900 8.1209 8.1209 8.4437 8.4437 8.6985 8.6985 8.7149 8.7149 8.9110 8.9110 8.9871 8.9871 9.1662 9.1662 9.3769 9.3769 10.3250 10.3250 10.9610 10.9610 11.1781 11.1781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9626 0.9626 0.0877 0.0877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2383 ( 5268 PWs) bands (ev): -62.2906 -62.2906 -62.2901 -62.2901 -34.3437 -34.3437 -34.3435 -34.3435 -33.3780 -33.3780 -33.3777 -33.3777 -33.2159 -33.2159 -33.2156 -33.2156 -1.9203 -1.9203 -1.9198 -1.9198 0.6112 0.6112 0.6123 0.6123 4.4226 4.4226 4.4247 4.4247 6.2862 6.2862 6.2875 6.2875 7.2177 7.2177 7.2177 7.2177 8.3113 8.3113 8.3716 8.3716 8.6182 8.6182 8.6522 8.6522 8.8489 8.8489 8.9058 8.9058 9.3480 9.3480 9.3771 9.3771 10.7368 10.7368 10.8089 10.8089 11.4689 11.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9743 0.9743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1086-0.0000 ( 5264 PWs) bands (ev): -62.2906 -62.2906 -62.2900 -62.2900 -34.3440 -34.3440 -34.3432 -34.3432 -33.3782 -33.3782 -33.3775 -33.3775 -33.2160 -33.2160 -33.2154 -33.2154 -2.4579 -2.4579 -0.7926 -0.7926 0.1212 0.1212 0.3353 0.3353 4.4931 4.4931 4.8314 4.8314 4.9792 4.9792 6.9761 6.9761 7.1480 7.1480 7.5371 7.5371 8.0925 8.0925 8.4290 8.4290 8.6113 8.6113 8.7173 8.7173 8.9866 8.9866 9.0307 9.0307 9.1825 9.1825 9.2533 9.2533 10.3283 10.3283 10.9989 10.9989 11.7268 11.7268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0907 0.0907 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1086 0.1192 ( 5261 PWs) bands (ev): -62.2906 -62.2906 -62.2900 -62.2900 -34.3438 -34.3438 -34.3433 -34.3433 -33.3781 -33.3781 -33.3776 -33.3776 -33.2160 -33.2160 -33.2155 -33.2155 -2.2849 -2.2849 -1.1422 -1.1422 0.0508 0.0508 0.4628 0.4628 4.4466 4.4466 4.9193 4.9193 5.6924 5.6924 6.5083 6.5083 7.0991 7.0991 7.7024 7.7024 8.1878 8.1878 8.4261 8.4261 8.5503 8.5503 8.7173 8.7173 8.8534 8.8534 8.9521 8.9521 9.2476 9.2476 9.3198 9.3198 10.5290 10.5290 11.0768 11.0768 11.3905 11.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.5570 0.5570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1086-0.2383 ( 5276 PWs) bands (ev): -62.2906 -62.2906 -62.2901 -62.2901 -34.3437 -34.3437 -34.3435 -34.3435 -33.3780 -33.3780 -33.3778 -33.3778 -33.2159 -33.2159 -33.2156 -33.2156 -1.7978 -1.7978 -1.7973 -1.7973 0.2747 0.2747 0.2755 0.2755 4.7498 4.7498 4.7534 4.7534 6.5887 6.5887 6.5889 6.5889 7.0066 7.0066 7.0187 7.0187 8.3181 8.3181 8.3732 8.3732 8.5841 8.5841 8.5907 8.5907 8.8234 8.8234 8.8822 8.8822 9.2645 9.2645 9.2890 9.2890 10.7719 10.7719 10.7725 10.7725 11.1543 11.1543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2173-0.0000 ( 5257 PWs) bands (ev): -62.2906 -62.2906 -62.2900 -62.2900 -34.3437 -34.3437 -34.3434 -34.3434 -33.3780 -33.3780 -33.3777 -33.3777 -33.2159 -33.2159 -33.2155 -33.2155 -2.0263 -2.0263 -1.3875 -1.3875 0.1923 0.1923 0.2251 0.2251 4.0881 4.0881 4.2263 4.2263 6.3086 6.3086 7.2618 7.2618 7.4228 7.4228 7.8207 7.8207 8.3131 8.3131 8.3598 8.3598 8.5860 8.5860 8.7266 8.7266 8.8557 8.8557 8.9251 8.9251 9.1565 9.1565 9.1862 9.1862 10.8567 10.8567 11.5239 11.5239 11.6939 11.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9017 0.9017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2173 0.1192 ( 5267 PWs) bands (ev): -62.2906 -62.2906 -62.2901 -62.2901 -34.3437 -34.3437 -34.3434 -34.3434 -33.3780 -33.3780 -33.3777 -33.3777 -33.2159 -33.2159 -33.2156 -33.2156 -1.8757 -1.8757 -1.3409 -1.3409 -0.2076 -0.2076 0.0999 0.0999 4.4564 4.4564 4.8914 4.8914 6.2203 6.2203 7.0978 7.0978 7.5134 7.5134 7.7649 7.7649 8.1063 8.1063 8.3753 8.3753 8.5011 8.5011 8.6440 8.6440 8.7415 8.7415 8.8117 8.8117 9.2112 9.2112 9.2503 9.2503 10.7406 10.7406 11.0628 11.0628 11.3462 11.3462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2173-0.2383 ( 5258 PWs) bands (ev): -62.2906 -62.2906 -62.2900 -62.2900 -34.3437 -34.3437 -34.3434 -34.3434 -33.3780 -33.3780 -33.3777 -33.3777 -33.2158 -33.2158 -33.2156 -33.2156 -1.5110 -1.5110 -1.5107 -1.5107 -0.2962 -0.2962 -0.2958 -0.2958 5.3107 5.3107 5.3155 5.3155 6.3826 6.3826 6.3870 6.3870 7.5416 7.5416 7.5732 7.5732 8.2302 8.2302 8.2629 8.2629 8.4451 8.4451 8.4985 8.4985 8.7047 8.7047 8.7558 8.7558 9.2881 9.2881 9.2916 9.2916 10.4515 10.4515 10.4577 10.4577 11.5695 11.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000-0.0000 ( 5286 PWs) bands (ev): -62.2897 -62.2897 -62.2892 -62.2892 -34.3472 -34.3472 -34.3465 -34.3465 -33.3836 -33.3836 -33.3830 -33.3830 -33.2174 -33.2174 -33.2169 -33.2169 -1.9859 -1.9859 -0.1210 -0.1210 0.6127 0.6127 1.0145 1.0145 4.8387 4.8387 5.3802 5.3802 5.9756 5.9756 6.4323 6.4323 6.7718 6.7718 6.8737 6.8737 7.3049 7.3049 7.8160 7.8160 8.0045 8.0045 8.3628 8.3628 8.8712 8.8712 8.8979 8.8979 8.9184 8.9184 9.1368 9.1368 9.8209 9.8209 10.3070 10.3070 10.7508 10.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9854 0.9854 0.9372 0.9372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1192 ( 5279 PWs) bands (ev): -62.2897 -62.2897 -62.2892 -62.2892 -34.3471 -34.3471 -34.3466 -34.3466 -33.3835 -33.3835 -33.3831 -33.3831 -33.2174 -33.2174 -33.2170 -33.2170 -1.8130 -1.8130 -0.6212 -0.6212 0.8828 0.8828 1.0450 1.0450 4.7764 4.7764 5.6514 5.6514 5.9055 5.9055 6.2061 6.2061 6.7808 6.7808 7.0331 7.0331 7.1943 7.1943 7.8773 7.8773 8.3153 8.3153 8.5853 8.5853 8.7006 8.7006 8.7309 8.7309 8.9701 8.9701 9.3346 9.3346 9.8767 9.8767 10.2404 10.2404 10.9848 10.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2508 0.2508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2383 ( 5278 PWs) bands (ev): -62.2897 -62.2897 -62.2892 -62.2892 -34.3470 -34.3470 -34.3467 -34.3467 -33.3834 -33.3834 -33.3832 -33.3832 -33.2173 -33.2173 -33.2170 -33.2170 -1.3218 -1.3218 -1.3207 -1.3207 1.0561 1.0561 1.0593 1.0593 4.9377 4.9377 4.9663 4.9663 6.5053 6.5053 6.5481 6.5481 7.0781 7.0781 7.1069 7.1069 7.2388 7.2388 7.2825 7.2825 8.3359 8.3359 8.3415 8.3415 8.6123 8.6123 8.6132 8.6132 9.3369 9.3369 9.3420 9.3420 10.1126 10.1126 10.1347 10.1347 11.1734 11.1734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1086-0.0000 ( 5280 PWs) bands (ev): -62.2897 -62.2897 -62.2892 -62.2892 -34.3471 -34.3471 -34.3465 -34.3465 -33.3836 -33.3836 -33.3830 -33.3830 -33.2174 -33.2174 -33.2169 -33.2169 -1.8459 -1.8459 -0.3155 -0.3155 0.6505 0.6505 0.8812 0.8812 5.0474 5.0474 5.3080 5.3080 5.4336 5.4336 6.4281 6.4281 7.1966 7.1966 7.2828 7.2828 7.5201 7.5201 7.8745 7.8745 7.9874 7.9874 8.1808 8.1808 8.7365 8.7365 8.8471 8.8471 8.9400 8.9400 9.1615 9.1615 9.9481 9.9481 10.5682 10.5682 11.0222 11.0222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.7532 0.7532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1086 0.1192 ( 5279 PWs) bands (ev): -62.2897 -62.2897 -62.2892 -62.2892 -34.3471 -34.3471 -34.3466 -34.3466 -33.3835 -33.3835 -33.3831 -33.3831 -33.2174 -33.2174 -33.2170 -33.2170 -1.6786 -1.6786 -0.6113 -0.6113 0.5838 0.5838 0.9580 0.9580 4.9569 4.9569 5.4568 5.4568 5.8921 5.8921 6.6472 6.6472 6.7963 6.7963 7.1604 7.1604 7.4930 7.4930 7.7499 7.7499 8.0839 8.0839 8.5003 8.5003 8.6866 8.6866 8.7189 8.7189 9.0443 9.0443 9.2916 9.2916 9.9645 9.9645 10.4153 10.4153 11.0269 11.0269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1086-0.2383 ( 5278 PWs) bands (ev): -62.2897 -62.2897 -62.2892 -62.2892 -34.3470 -34.3470 -34.3467 -34.3467 -33.3834 -33.3834 -33.3832 -33.3832 -33.2173 -33.2173 -33.2171 -33.2171 -1.2133 -1.2133 -1.2122 -1.2122 0.7765 0.7765 0.7788 0.7788 5.1808 5.1808 5.2081 5.2081 6.5681 6.5681 6.6052 6.6052 7.0360 7.0360 7.0635 7.0635 7.4295 7.4295 7.4746 7.4746 8.2318 8.2318 8.2529 8.2529 8.6509 8.6509 8.6536 8.6536 9.2459 9.2459 9.2558 9.2558 10.1985 10.1985 10.2001 10.2001 10.7986 10.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2173-0.0000 ( 5293 PWs) bands (ev): -62.2897 -62.2897 -62.2892 -62.2892 -34.3470 -34.3470 -34.3467 -34.3467 -33.3835 -33.3835 -33.3832 -33.3832 -33.2174 -33.2174 -33.2170 -33.2170 -1.4445 -1.4445 -0.8598 -0.8598 0.7258 0.7258 0.7800 0.7800 4.6846 4.6846 4.7843 4.7843 6.4063 6.4063 6.7767 6.7767 7.1047 7.1047 7.2846 7.2846 7.6591 7.6591 7.8738 7.8738 8.0623 8.0623 8.3332 8.3332 8.7761 8.7761 8.8142 8.8142 8.8993 8.8993 9.1202 9.1202 10.3412 10.3412 10.6649 10.6649 11.1329 11.1329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2173 0.1192 ( 5276 PWs) bands (ev): -62.2897 -62.2897 -62.2892 -62.2892 -34.3470 -34.3470 -34.3467 -34.3467 -33.3834 -33.3834 -33.3832 -33.3832 -33.2173 -33.2173 -33.2170 -33.2170 -1.3027 -1.3027 -0.8219 -0.8219 0.3894 0.3894 0.6493 0.6493 4.9708 4.9708 5.3179 5.3179 6.2740 6.2740 6.8139 6.8139 7.0931 7.0931 7.3766 7.3766 7.6883 7.6883 7.8326 7.8326 7.9721 7.9721 8.2851 8.2851 8.6465 8.6465 8.7367 8.7367 9.0658 9.0658 9.1419 9.1419 10.1544 10.1544 10.4794 10.4794 10.8584 10.8584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2173-0.2383 ( 5266 PWs) bands (ev): -62.2897 -62.2897 -62.2892 -62.2892 -34.3469 -34.3469 -34.3467 -34.3467 -33.3834 -33.3834 -33.3832 -33.3832 -33.2173 -33.2173 -33.2170 -33.2170 -0.9708 -0.9708 -0.9702 -0.9702 0.2984 0.2984 0.2994 0.2994 5.6463 5.6463 5.6688 5.6688 6.2347 6.2347 6.2575 6.2575 7.4538 7.4538 7.4803 7.4803 7.7378 7.7378 7.7632 7.7632 8.1385 8.1385 8.1425 8.1425 8.4964 8.4964 8.5042 8.5042 9.1960 9.1960 9.1995 9.1995 10.0518 10.0518 10.0536 10.0536 10.8152 10.8152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.0000 ( 5294 PWs) bands (ev): -62.2889 -62.2889 -62.2883 -62.2883 -34.3504 -34.3504 -34.3500 -34.3500 -33.3891 -33.3891 -33.3888 -33.3888 -33.2185 -33.2185 -33.2182 -33.2182 -1.0206 -1.0206 0.3626 0.3626 1.3760 1.3760 1.6580 1.6580 4.6079 4.6079 5.7844 5.7844 5.8746 5.8746 5.8896 5.8896 6.3623 6.3623 6.4215 6.4215 7.0972 7.0972 7.4275 7.4275 7.6156 7.6156 7.8098 7.8098 8.5505 8.5505 8.6708 8.6708 8.9002 8.9002 9.2108 9.2108 9.9788 9.9788 10.1568 10.1568 10.6929 10.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1192 ( 5277 PWs) bands (ev): -62.2888 -62.2888 -62.2883 -62.2883 -34.3503 -34.3503 -34.3500 -34.3500 -33.3891 -33.3891 -33.3888 -33.3888 -33.2185 -33.2185 -33.2182 -33.2182 -0.8627 -0.8627 0.1014 0.1014 1.4214 1.4214 1.6398 1.6398 4.6854 4.6854 5.2717 5.2717 5.6532 5.6532 6.4334 6.4334 6.5301 6.5301 6.7437 6.7437 6.8251 6.8251 7.4630 7.4630 7.6123 7.6123 8.2046 8.2046 8.5385 8.5385 8.5456 8.5456 8.7913 8.7913 9.2303 9.2303 9.9912 9.9912 10.1435 10.1435 10.6076 10.6076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2383 ( 5288 PWs) bands (ev): -62.2889 -62.2889 -62.2883 -62.2883 -34.3503 -34.3503 -34.3501 -34.3501 -33.3891 -33.3891 -33.3888 -33.3888 -33.2185 -33.2185 -33.2182 -33.2182 -0.4326 -0.4326 -0.4302 -0.4302 1.5461 1.5461 1.5562 1.5562 4.7532 4.7532 4.8806 4.8806 5.8706 5.8706 6.0914 6.0914 6.8311 6.8311 6.9800 6.9800 7.1945 7.1945 7.3029 7.3029 7.9003 7.9003 7.9290 7.9290 8.5164 8.5164 8.5407 8.5407 9.0652 9.0652 9.0698 9.0698 10.1115 10.1115 10.1201 10.1201 10.3595 10.3595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1086-0.0000 ( 5289 PWs) bands (ev): -62.2888 -62.2888 -62.2883 -62.2883 -34.3504 -34.3504 -34.3500 -34.3500 -33.3891 -33.3891 -33.3888 -33.3888 -33.2185 -33.2185 -33.2181 -33.2181 -0.9056 -0.9056 0.2243 0.2243 1.3999 1.3999 1.5945 1.5945 4.7619 4.7619 5.3830 5.3830 5.7145 5.7145 6.0261 6.0261 6.3380 6.3380 6.7745 6.7745 7.1414 7.1414 7.3681 7.3681 7.4792 7.4792 7.6354 7.6354 8.6231 8.6231 8.6690 8.6690 8.9209 8.9209 9.2019 9.2019 10.0648 10.0648 10.2558 10.2558 10.8103 10.8103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9257 0.9257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1086 0.1192 ( 5290 PWs) bands (ev): -62.2888 -62.2888 -62.2883 -62.2883 -34.3504 -34.3504 -34.3501 -34.3501 -33.3891 -33.3891 -33.3888 -33.3888 -33.2185 -33.2185 -33.2182 -33.2182 -0.7555 -0.7555 0.0702 0.0702 1.3203 1.3203 1.5714 1.5714 4.6779 4.6779 5.2906 5.2906 5.7363 5.7363 5.9650 5.9650 6.5002 6.5002 6.9435 6.9435 7.1989 7.1989 7.3690 7.3690 7.4674 7.4674 8.1681 8.1681 8.5598 8.5598 8.6687 8.6687 8.8151 8.8151 9.2194 9.2194 10.0298 10.0298 10.2515 10.2515 10.6363 10.6363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1086-0.2383 ( 5288 PWs) bands (ev): -62.2888 -62.2888 -62.2883 -62.2883 -34.3503 -34.3503 -34.3501 -34.3501 -33.3891 -33.3891 -33.3888 -33.3888 -33.2185 -33.2185 -33.2182 -33.2182 -0.3595 -0.3595 -0.3574 -0.3574 1.4094 1.4094 1.4169 1.4169 4.7717 4.7717 4.8447 4.8447 5.9183 5.9183 5.9850 5.9850 6.8348 6.8348 6.8367 6.8367 7.2520 7.2520 7.3388 7.3388 8.0416 8.0416 8.0979 8.0979 8.5376 8.5376 8.5513 8.5513 9.0853 9.0853 9.0908 9.0908 10.0730 10.0730 10.0886 10.0886 10.5601 10.5601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2173-0.0000 ( 5308 PWs) bands (ev): -62.2889 -62.2889 -62.2883 -62.2883 -34.3504 -34.3504 -34.3501 -34.3501 -33.3891 -33.3891 -33.3888 -33.3888 -33.2185 -33.2185 -33.2182 -33.2182 -0.5855 -0.5855 -0.1497 -0.1497 1.4513 1.4513 1.5084 1.5084 5.0280 5.0280 5.1956 5.1956 5.6485 5.6485 5.9578 5.9578 6.2646 6.2646 6.3440 6.3440 7.0683 7.0683 7.1937 7.1937 7.7538 7.7538 8.0038 8.0038 8.6262 8.6262 8.7600 8.7600 8.9791 8.9791 9.1150 9.1150 10.2980 10.2980 10.3508 10.3508 10.8620 10.8620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1476 0.1476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2173 0.1192 ( 5291 PWs) bands (ev): -62.2888 -62.2888 -62.2883 -62.2883 -34.3503 -34.3503 -34.3501 -34.3501 -33.3891 -33.3891 -33.3888 -33.3888 -33.2185 -33.2185 -33.2182 -33.2182 -0.4666 -0.4666 -0.1213 -0.1213 1.2535 1.2535 1.3946 1.3946 4.8064 4.8064 5.1680 5.1680 5.6448 5.6448 5.9533 5.9533 6.3117 6.3117 6.8448 6.8448 7.2416 7.2416 7.3423 7.3423 7.7810 7.7810 8.0055 8.0055 8.6743 8.6743 8.8108 8.8108 8.9604 8.9604 9.1612 9.1612 10.1421 10.1421 10.2597 10.2597 10.9157 10.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4049 0.4049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2173-0.2383 ( 5280 PWs) bands (ev): -62.2888 -62.2888 -62.2883 -62.2883 -34.3503 -34.3503 -34.3501 -34.3501 -33.3890 -33.3890 -33.3888 -33.3888 -33.2184 -33.2184 -33.2182 -33.2182 -0.2149 -0.2149 -0.2137 -0.2137 1.1641 1.1641 1.1668 1.1668 4.9458 4.9458 4.9623 4.9623 5.5498 5.5498 5.5579 5.5579 7.0604 7.0604 7.0860 7.0860 7.3358 7.3358 7.3791 7.3791 8.0857 8.0857 8.1078 8.1078 8.6348 8.6348 8.6424 8.6424 9.1146 9.1146 9.1163 9.1163 10.0073 10.0073 10.0160 10.0160 10.9545 10.9560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 ( 5286 PWs) bands (ev): -62.2885 -62.2885 -62.2879 -62.2879 -34.3517 -34.3517 -34.3515 -34.3515 -33.3914 -33.3914 -33.3912 -33.3912 -33.2189 -33.2189 -33.2186 -33.2186 0.0263 0.0263 0.0263 0.0263 1.9338 1.9338 1.9338 1.9338 4.5175 4.5175 4.5175 4.5175 5.6122 5.6122 5.6122 5.6122 6.9281 6.9281 6.9281 6.9281 7.1993 7.1993 7.1993 7.1993 7.3602 7.3602 7.3602 7.3602 8.5079 8.5079 8.5079 8.5079 9.1423 9.1423 9.1423 9.1423 10.2072 10.2072 10.2073 10.2073 10.7843 10.7843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1192 ( 5292 PWs) bands (ev): -62.2885 -62.2885 -62.2879 -62.2879 -34.3517 -34.3517 -34.3515 -34.3515 -33.3914 -33.3914 -33.3912 -33.3912 -33.2189 -33.2189 -33.2186 -33.2186 0.1033 0.1033 0.1069 0.1069 1.7747 1.7747 1.7900 1.7900 4.3097 4.3097 4.3752 4.3752 5.8636 5.8636 5.9616 5.9616 6.7621 6.7621 6.9622 6.9622 7.0981 7.0981 7.1140 7.1140 7.7596 7.7596 7.7674 7.7674 8.4067 8.4067 8.4262 8.4262 8.9798 8.9798 8.9966 8.9966 10.1971 10.1971 10.1998 10.1998 10.5084 10.5109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1406 0.1406 0.0456 0.0456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2383 ( 5272 PWs) bands (ev): -62.2885 -62.2885 -62.2879 -62.2879 -34.3517 -34.3517 -34.3515 -34.3515 -33.3914 -33.3914 -33.3912 -33.3912 -33.2189 -33.2189 -33.2186 -33.2186 0.1958 0.1958 0.2010 0.2010 1.6066 1.6066 1.6261 1.6261 4.1900 4.1900 4.2839 4.2839 6.1699 6.1699 6.2884 6.2884 6.5688 6.5688 6.6881 6.6881 7.0172 7.0172 7.1072 7.1072 8.2328 8.2328 8.2451 8.2451 8.6077 8.6077 8.6408 8.6408 8.6509 8.6509 8.6563 8.6563 10.0749 10.0749 10.1117 10.1117 10.2354 10.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1086 0.0000 ( 5288 PWs) bands (ev): -62.2885 -62.2885 -62.2879 -62.2879 -34.3517 -34.3517 -34.3515 -34.3515 -33.3914 -33.3914 -33.3912 -33.3912 -33.2189 -33.2189 -33.2186 -33.2186 0.0572 0.0572 0.0605 0.0605 1.8985 1.8985 1.9001 1.9001 4.5946 4.5946 4.6429 4.6429 5.3940 5.3940 5.4185 5.4185 6.7605 6.7605 6.7913 6.7913 6.9947 6.9947 7.0228 7.0228 7.6387 7.6387 7.7284 7.7284 8.4540 8.4540 8.4747 8.4747 9.1229 9.1229 9.1358 9.1358 10.2388 10.2388 10.2403 10.2403 10.7686 10.7688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1086 0.1192 ( 5290 PWs) bands (ev): -62.2885 -62.2885 -62.2879 -62.2879 -34.3517 -34.3517 -34.3515 -34.3515 -33.3914 -33.3914 -33.3912 -33.3912 -33.2189 -33.2189 -33.2186 -33.2186 0.1225 0.1225 0.1398 0.1398 1.7441 1.7441 1.8354 1.8354 4.1639 4.1639 4.5570 4.5570 5.4310 5.4310 5.7147 5.7147 6.6262 6.6262 6.7291 6.7291 7.3763 7.3763 7.5241 7.5241 7.5713 7.5713 7.8401 7.8401 8.4776 8.4776 8.5491 8.5491 8.9746 8.9746 9.1083 9.1083 10.1562 10.1562 10.2530 10.2530 10.6189 10.6189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1941 0.1941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1086-0.2383 ( 5276 PWs) bands (ev): -62.2885 -62.2885 -62.2879 -62.2879 -34.3517 -34.3517 -34.3515 -34.3515 -33.3914 -33.3914 -33.3912 -33.3912 -33.2188 -33.2188 -33.2186 -33.2186 0.2126 0.2126 0.2169 0.2169 1.6535 1.6535 1.6697 1.6697 4.1520 4.1520 4.2172 4.2172 5.5918 5.5918 5.5982 5.5982 6.7894 6.7894 6.9845 6.9845 7.2033 7.2033 7.2607 7.2607 8.2955 8.2955 8.3797 8.3797 8.6469 8.6469 8.6731 8.6731 8.7211 8.7211 8.7369 8.7369 10.1300 10.1300 10.1585 10.1585 10.5968 10.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173 0.0000 ( 5286 PWs) bands (ev): -62.2885 -62.2885 -62.2879 -62.2879 -34.3517 -34.3517 -34.3514 -34.3514 -33.3914 -33.3914 -33.3912 -33.3912 -33.2189 -33.2189 -33.2185 -33.2185 0.1123 0.1123 0.1176 0.1176 1.8381 1.8381 1.8409 1.8409 4.7754 4.7754 4.8574 4.8574 5.1159 5.1159 5.1339 5.1339 6.5213 6.5213 6.6284 6.6284 6.9883 6.9883 7.0395 7.0395 7.3867 7.3867 7.5467 7.5467 8.6422 8.6422 8.6638 8.6638 9.0921 9.0921 9.1053 9.1053 10.3256 10.3256 10.3625 10.3625 10.7831 10.7831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173 0.1192 ( 5296 PWs) bands (ev): -62.2885 -62.2885 -62.2879 -62.2879 -34.3517 -34.3517 -34.3515 -34.3515 -33.3914 -33.3914 -33.3912 -33.3912 -33.2189 -33.2189 -33.2186 -33.2186 0.1694 0.1694 0.1813 0.1813 1.7658 1.7658 1.8228 1.8228 4.3099 4.3099 4.6399 4.6399 4.8832 4.8832 5.0610 5.0610 6.8491 6.8491 6.9907 6.9907 7.3049 7.3049 7.4288 7.4288 7.4918 7.4918 7.6637 7.6637 8.7054 8.7054 8.7316 8.7316 9.0538 9.0538 9.1833 9.1833 10.2467 10.2467 10.3084 10.3084 10.8951 10.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2173-0.2383 ( 5280 PWs) bands (ev): -62.2885 -62.2885 -62.2879 -62.2879 -34.3517 -34.3517 -34.3515 -34.3515 -33.3914 -33.3914 -33.3912 -33.3912 -33.2188 -33.2188 -33.2186 -33.2186 0.2417 0.2417 0.2434 0.2434 1.7320 1.7320 1.7384 1.7384 4.2339 4.2339 4.2555 4.2555 4.8128 4.8128 4.8162 4.8162 7.1133 7.1133 7.2226 7.2226 7.3311 7.3311 7.3816 7.3816 8.2055 8.2055 8.2268 8.2268 8.7238 8.7238 8.7254 8.7254 9.0830 9.0830 9.0900 9.0900 10.1577 10.1577 10.1704 10.1704 11.2485 11.2489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1086-0.1192 ( 5272 PWs) bands (ev): -62.2910 -62.2910 -62.2904 -62.2904 -34.3426 -34.3426 -34.3420 -34.3420 -33.3760 -33.3760 -33.3754 -33.3754 -33.2153 -33.2153 -33.2148 -33.2148 -2.4926 -2.4926 -1.3303 -1.3303 -0.1360 -0.1360 0.2851 0.2851 4.2577 4.2577 4.7162 4.7162 5.5497 5.5497 6.4023 6.4023 7.0454 7.0454 7.7084 7.7084 8.4246 8.4246 8.4781 8.4781 8.7362 8.7362 8.7981 8.7981 8.9330 8.9330 9.1456 9.1456 9.2390 9.2390 9.3361 9.3361 11.0080 11.0080 11.2595 11.2595 11.5899 11.5900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8360 0.8360 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 0.2173-0.1192 ( 5268 PWs) bands (ev): -62.2910 -62.2910 -62.2904 -62.2904 -34.3424 -34.3424 -34.3421 -34.3421 -33.3759 -33.3759 -33.3756 -33.3756 -33.2152 -33.2152 -33.2149 -33.2149 -2.0741 -2.0741 -1.5237 -1.5237 -0.4141 -0.4141 -0.0928 -0.0928 4.2609 4.2609 4.7126 4.7126 6.1319 6.1319 7.1015 7.1015 7.4426 7.4426 7.8790 7.8790 8.0947 8.0947 8.5630 8.5630 8.6535 8.6535 8.7006 8.7006 8.7425 8.7425 8.7799 8.7799 9.2738 9.2738 9.3247 9.3247 10.8127 10.8127 11.1121 11.1121 12.2478 12.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.1086-0.1192 ( 5261 PWs) bands (ev): -62.2906 -62.2906 -62.2900 -62.2900 -34.3438 -34.3438 -34.3433 -34.3433 -33.3781 -33.3781 -33.3776 -33.3776 -33.2160 -33.2160 -33.2155 -33.2155 -2.2849 -2.2849 -1.1422 -1.1422 0.0508 0.0508 0.4628 0.4628 4.4466 4.4466 4.9193 4.9193 5.6924 5.6924 6.5083 6.5083 7.0991 7.0991 7.7024 7.7024 8.1878 8.1878 8.4261 8.4261 8.5503 8.5503 8.7173 8.7173 8.8534 8.8534 8.9521 8.9521 9.2476 9.2476 9.3198 9.3198 10.5290 10.5290 11.0768 11.0768 11.3905 11.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.5570 0.5570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2173-0.1192 ( 5267 PWs) bands (ev): -62.2906 -62.2906 -62.2901 -62.2901 -34.3437 -34.3437 -34.3434 -34.3434 -33.3780 -33.3780 -33.3777 -33.3777 -33.2159 -33.2159 -33.2156 -33.2156 -1.8757 -1.8757 -1.3409 -1.3409 -0.2076 -0.2076 0.0999 0.0999 4.4563 4.4563 4.8914 4.8914 6.2203 6.2203 7.0978 7.0978 7.5134 7.5134 7.7649 7.7649 8.1063 8.1063 8.3753 8.3753 8.5011 8.5011 8.6440 8.6440 8.7415 8.7415 8.8117 8.8117 9.2112 9.2112 9.2503 9.2503 10.7406 10.7406 11.0628 11.0628 11.3462 11.3462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.1086-0.1192 ( 5279 PWs) bands (ev): -62.2897 -62.2897 -62.2892 -62.2892 -34.3471 -34.3471 -34.3466 -34.3466 -33.3835 -33.3835 -33.3831 -33.3831 -33.2174 -33.2174 -33.2170 -33.2170 -1.6786 -1.6786 -0.6113 -0.6113 0.5838 0.5838 0.9580 0.9580 4.9569 4.9569 5.4568 5.4568 5.8921 5.8921 6.6472 6.6472 6.7963 6.7963 7.1604 7.1604 7.4930 7.4930 7.7499 7.7499 8.0839 8.0839 8.5003 8.5003 8.6866 8.6866 8.7189 8.7189 9.0443 9.0443 9.2916 9.2916 9.9645 9.9645 10.4152 10.4152 11.0269 11.0269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2173-0.1192 ( 5276 PWs) bands (ev): -62.2897 -62.2897 -62.2892 -62.2892 -34.3470 -34.3470 -34.3467 -34.3467 -33.3834 -33.3834 -33.3832 -33.3832 -33.2173 -33.2173 -33.2170 -33.2170 -1.3027 -1.3027 -0.8219 -0.8219 0.3894 0.3894 0.6493 0.6493 4.9708 4.9708 5.3179 5.3179 6.2740 6.2740 6.8139 6.8139 7.0931 7.0931 7.3766 7.3766 7.6883 7.6883 7.8326 7.8326 7.9721 7.9721 8.2851 8.2851 8.6465 8.6465 8.7367 8.7367 9.0658 9.0658 9.1419 9.1419 10.1544 10.1544 10.4794 10.4794 10.8584 10.8584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.3750 0.1086-0.1192 ( 5290 PWs) bands (ev): -62.2888 -62.2888 -62.2883 -62.2883 -34.3504 -34.3504 -34.3501 -34.3501 -33.3891 -33.3891 -33.3888 -33.3888 -33.2185 -33.2185 -33.2182 -33.2182 -0.7555 -0.7555 0.0702 0.0702 1.3203 1.3203 1.5714 1.5714 4.6779 4.6779 5.2906 5.2906 5.7363 5.7363 5.9650 5.9650 6.5003 6.5003 6.9435 6.9435 7.1989 7.1989 7.3690 7.3690 7.4674 7.4674 8.1681 8.1681 8.5598 8.5598 8.6687 8.6687 8.8151 8.8151 9.2194 9.2194 10.0298 10.0298 10.2515 10.2515 10.6363 10.6363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2173-0.1192 ( 5291 PWs) bands (ev): -62.2888 -62.2888 -62.2883 -62.2883 -34.3503 -34.3503 -34.3501 -34.3501 -33.3891 -33.3891 -33.3888 -33.3888 -33.2185 -33.2185 -33.2182 -33.2182 -0.4666 -0.4666 -0.1213 -0.1213 1.2535 1.2535 1.3946 1.3946 4.8064 4.8064 5.1680 5.1680 5.6448 5.6448 5.9533 5.9533 6.3117 6.3117 6.8448 6.8448 7.2416 7.2416 7.3423 7.3423 7.7810 7.7810 8.0055 8.0055 8.6743 8.6743 8.8108 8.8108 8.9604 8.9604 9.1613 9.1613 10.1422 10.1422 10.2597 10.2597 10.9157 10.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4051 0.4051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1086-0.1192 ( 5290 PWs) bands (ev): -62.2885 -62.2885 -62.2879 -62.2879 -34.3517 -34.3517 -34.3515 -34.3515 -33.3914 -33.3914 -33.3912 -33.3912 -33.2189 -33.2189 -33.2186 -33.2186 0.1225 0.1225 0.1398 0.1398 1.7441 1.7441 1.8354 1.8354 4.1639 4.1639 4.5570 4.5570 5.4310 5.4310 5.7147 5.7147 6.6262 6.6262 6.7291 6.7291 7.3763 7.3763 7.5241 7.5241 7.5713 7.5713 7.8401 7.8401 8.4777 8.4777 8.5491 8.5491 8.9746 8.9746 9.1083 9.1083 10.1563 10.1563 10.2530 10.2530 10.6189 10.6189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1943 0.1943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2173-0.1192 ( 5296 PWs) bands (ev): -62.2885 -62.2885 -62.2879 -62.2879 -34.3517 -34.3517 -34.3515 -34.3515 -33.3914 -33.3914 -33.3912 -33.3912 -33.2189 -33.2189 -33.2186 -33.2186 0.1694 0.1694 0.1813 0.1813 1.7659 1.7659 1.8228 1.8228 4.3099 4.3099 4.6399 4.6399 4.8832 4.8832 5.0610 5.0610 6.8491 6.8491 6.9907 6.9907 7.3049 7.3049 7.4288 7.4288 7.4918 7.4918 7.6636 7.6636 8.7054 8.7054 8.7316 8.7316 9.0538 9.0538 9.1833 9.1833 10.2468 10.2468 10.3083 10.3083 10.8951 10.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9552 ev ! total energy = -429.48368179 Ry Harris-Foulkes estimate = -429.48368178 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -252.85042951 Ry hartree contribution = 143.86152289 Ry xc contribution = -93.52969200 Ry ewald contribution = -226.96465004 Ry smearing contrib. (-TS) = -0.00043314 Ry convergence has been achieved in 21 iterations Writing output data file CrSb2.save init_run : 4.67s CPU 4.98s WALL ( 1 calls) electrons : 231.92s CPU 236.82s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 3.87s WALL ( 1 calls) potinit : 0.12s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 186.41s CPU 190.77s WALL ( 21 calls) sum_band : 36.94s CPU 37.33s WALL ( 21 calls) v_of_rho : 0.24s CPU 0.27s WALL ( 22 calls) v_h : 0.02s CPU 0.02s WALL ( 22 calls) v_xc : 0.22s CPU 0.24s WALL ( 22 calls) newd : 8.31s CPU 8.32s WALL ( 22 calls) mix_rho : 0.18s CPU 0.20s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.68s WALL ( 2365 calls) cegterg : 173.30s CPU 177.28s WALL ( 1155 calls) Called by sum_band: sum_band:bec : 3.34s CPU 3.64s WALL ( 1155 calls) addusdens : 3.54s CPU 3.55s WALL ( 21 calls) Called by *egterg: h_psi : 116.06s CPU 119.15s WALL ( 4408 calls) s_psi : 14.56s CPU 14.62s WALL ( 4408 calls) g_psi : 0.22s CPU 0.22s WALL ( 3198 calls) cdiaghg : 28.73s CPU 27.36s WALL ( 4353 calls) cegterg:over : 6.52s CPU 6.06s WALL ( 3198 calls) cegterg:upda : 1.72s CPU 3.10s WALL ( 3198 calls) cegterg:last : 1.09s CPU 1.64s WALL ( 1155 calls) Called by h_psi: h_psi:vloc : 98.71s CPU 100.52s WALL ( 4408 calls) h_psi:vnl : 17.29s CPU 18.45s WALL ( 4408 calls) add_vuspsi : 9.06s CPU 10.34s WALL ( 4408 calls) General routines calbec : 11.83s CPU 11.55s WALL ( 5563 calls) fft : 0.65s CPU 0.68s WALL ( 666 calls) ffts : 0.04s CPU 0.05s WALL ( 172 calls) fftw : 119.66s CPU 118.58s WALL ( 777148 calls) interpolate : 0.20s CPU 0.20s WALL ( 172 calls) Parallel routines fft_scatter : 100.33s CPU 82.09s WALL ( 777986 calls) PWSCF : 4m 2.45s CPU 4m 9.88s WALL This run was terminated on: 16:38: 0 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=