Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 18:57:34 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 118 32 5974 5974 858 Max 119 119 33 5981 5981 863 Sum 4281 4281 1185 215251 215251 30975 bravais-lattice index = 14 lattice parameter (alat) = 11.4423 a.u. unit-cell volume = 1525.0618 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.442291 celldm(2)= 1.000000 celldm(3)= 1.018002 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.018002 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.982317 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found (note: 12 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,-1,0] cryst. s( 2) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 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,-1,0] cryst. s( 4) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,-1,0] -C2 -2 180 deg rotation - cart. axis [1,-1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,-1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,-1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2455792), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4911583), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2455792), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.4911583), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2455792), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4911583), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2500000 0.2455792), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.4911583), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2455792), wk = 0.0625000 k( 15) = ( 0.2500000 -0.5000000 -0.4911583), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2455792), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4911583), wk = 0.0156250 k( 19) = ( 0.2500000 -0.0000000 -0.2455792), wk = 0.0625000 k( 20) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 21) = ( 0.2500000 0.2500000 -0.2455792), wk = 0.0312500 k( 22) = ( 0.2500000 -0.2500000 0.2455792), wk = 0.0625000 k( 23) = ( 0.2500000 -0.2500000 -0.4911583), wk = 0.0312500 k( 24) = ( -0.5000000 0.2500000 -0.2455792), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0625000 k( 20) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 21) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 24) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0625000 Dense grid: 215251 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.39 Mb ( 1508, 104) NL pseudopotentials 4.88 Mb ( 754, 424) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 5981) G-vector shells 0.02 Mb ( 2669) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.57 Mb ( 1508, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 1.35 Mb ( 424, 2, 104) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 85.96745, renormalised to 86.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 16.1 secs per-process dynamical memory: 121.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 3.2 total cpu time spent up to now is 70.7 secs total energy = -494.62874387 Ry Harris-Foulkes estimate = -494.99388390 Ry estimated scf accuracy < 0.47656080 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 3.8 total cpu time spent up to now is 101.0 secs total energy = -494.70820449 Ry Harris-Foulkes estimate = -495.16687549 Ry estimated scf accuracy < 1.01388492 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 2.1 total cpu time spent up to now is 127.6 secs total energy = -494.88582061 Ry Harris-Foulkes estimate = -494.88703058 Ry estimated scf accuracy < 0.00294244 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 6.2 total cpu time spent up to now is 169.6 secs total energy = -494.88756010 Ry Harris-Foulkes estimate = -494.88789757 Ry estimated scf accuracy < 0.00072781 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-07, avg # of iterations = 2.7 total cpu time spent up to now is 194.5 secs total energy = -494.88767293 Ry Harris-Foulkes estimate = -494.88778516 Ry estimated scf accuracy < 0.00028635 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-07, avg # of iterations = 2.1 total cpu time spent up to now is 217.6 secs total energy = -494.88771159 Ry Harris-Foulkes estimate = -494.88771966 Ry estimated scf accuracy < 0.00001315 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 248.0 secs total energy = -494.88771727 Ry Harris-Foulkes estimate = -494.88772118 Ry estimated scf accuracy < 0.00001095 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 1.8 total cpu time spent up to now is 269.9 secs total energy = -494.88771825 Ry Harris-Foulkes estimate = -494.88771846 Ry estimated scf accuracy < 0.00000107 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 295.6 secs total energy = -494.88771831 Ry Harris-Foulkes estimate = -494.88771843 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 2.2 total cpu time spent up to now is 321.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26969 PWs) bands (ev): -37.1895 -37.1895 -37.1846 -37.1846 -37.0891 -37.0891 -37.0889 -37.0889 -37.0889 -37.0889 -37.0847 -37.0847 -1.8758 -1.8758 0.1535 0.1535 0.3221 0.3221 1.0971 1.0971 1.1408 1.1408 2.2064 2.2064 2.2233 2.2233 2.2600 2.2600 2.7903 2.7903 2.8025 2.8025 2.9431 2.9431 3.1834 3.1834 3.2215 3.2215 3.2769 3.2769 3.2898 3.2898 3.5183 3.5183 3.5260 3.5260 3.6016 3.6016 3.6428 3.6428 3.6607 3.6607 3.6856 3.6856 3.8661 3.8661 3.8894 3.8894 3.9031 3.9031 4.7027 4.7027 4.8273 4.8273 4.8535 4.8535 5.0214 5.0214 5.0528 5.0528 5.1277 5.1277 6.5009 6.5009 6.5519 6.5519 6.6014 6.6014 6.7106 6.7106 6.7451 6.7451 10.4236 10.4236 10.4668 10.4668 10.6233 10.6233 10.6757 10.6757 11.0463 11.0463 11.2151 11.2151 11.2167 11.2167 11.2205 11.2205 11.2328 11.2328 11.3064 11.3064 11.7009 11.7009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2456 ( 26962 PWs) bands (ev): -37.1888 -37.1888 -37.1854 -37.1854 -37.0890 -37.0890 -37.0889 -37.0889 -37.0883 -37.0883 -37.0854 -37.0854 -1.6784 -1.6784 -0.3276 -0.3276 0.4273 0.4273 0.9761 0.9761 1.2350 1.2350 1.9736 1.9736 2.3353 2.3353 2.3920 2.3920 2.8172 2.8172 2.8654 2.8654 2.9205 2.9205 3.1790 3.1790 3.1867 3.1867 3.2791 3.2791 3.3616 3.3616 3.4348 3.4348 3.5484 3.5484 3.5935 3.5935 3.6145 3.6145 3.6297 3.6297 3.7280 3.7280 3.7807 3.7807 3.8668 3.8668 3.8897 3.8897 4.5314 4.5314 4.5834 4.5834 4.6204 4.6204 5.4765 5.4765 5.5303 5.5303 5.5445 5.5445 5.5842 5.5842 6.7598 6.7598 6.8099 6.8099 7.5410 7.5410 7.8003 7.8003 8.9526 8.9526 9.0513 9.0513 9.6785 9.6785 10.3914 10.3914 11.1525 11.1525 11.1832 11.1832 11.7090 11.7090 11.7185 11.7185 12.0931 12.0931 12.2944 12.2944 12.3327 12.3327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4912 ( 26886 PWs) bands (ev): -37.1871 -37.1871 -37.1871 -37.1871 -37.0890 -37.0890 -37.0889 -37.0889 -37.0869 -37.0869 -37.0868 -37.0868 -1.1151 -1.1151 -1.1150 -1.1150 0.6935 0.6935 0.6935 0.6935 1.5197 1.5197 1.5198 1.5198 2.6518 2.6518 2.6519 2.6519 2.7862 2.7862 2.7862 2.7862 2.9865 2.9865 2.9866 2.9866 3.1540 3.1540 3.1541 3.1541 3.4010 3.4010 3.4011 3.4011 3.4924 3.4924 3.4925 3.4925 3.6311 3.6311 3.6312 3.6312 3.7215 3.7215 3.7216 3.7216 3.9669 3.9669 3.9669 3.9669 4.4684 4.4684 4.4684 4.4684 4.6448 4.6448 4.6448 4.6448 5.8665 5.8665 5.8665 5.8665 7.2336 7.2336 7.2336 7.2336 7.4041 7.4041 7.4042 7.4042 7.7875 7.7875 7.7875 7.7875 9.0934 9.0934 9.0934 9.0934 9.8466 9.8466 9.8466 9.8466 11.1534 11.1534 11.1534 11.1534 12.5851 12.5851 12.5851 12.5851 13.2196 13.2196 13.2196 13.2196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 26897 PWs) bands (ev): -37.1888 -37.1888 -37.1853 -37.1853 -37.0890 -37.0890 -37.0889 -37.0889 -37.0883 -37.0883 -37.0853 -37.0853 -1.6685 -1.6685 -0.2449 -0.2449 0.3245 0.3245 0.9772 0.9772 1.2032 1.2032 1.9352 1.9352 2.3492 2.3492 2.4100 2.4100 2.8314 2.8314 2.8563 2.8563 2.9106 2.9106 3.1780 3.1780 3.2013 3.2013 3.2971 3.2971 3.3434 3.3434 3.4365 3.4365 3.5612 3.5612 3.5889 3.5889 3.6117 3.6117 3.6199 3.6199 3.7256 3.7256 3.7810 3.7810 3.8553 3.8553 3.9144 3.9144 4.4903 4.4903 4.5388 4.5388 4.5953 4.5953 5.5011 5.5011 5.5861 5.5861 5.6203 5.6203 5.6470 5.6470 6.7025 6.7025 6.7596 6.7596 7.5383 7.5383 7.8371 7.8371 8.9337 8.9337 9.0640 9.0640 9.5857 9.5857 10.6388 10.6388 11.0891 11.0891 11.2120 11.2120 11.7313 11.7313 11.8683 11.8683 12.0876 12.0876 12.2664 12.2664 12.3106 12.3106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1432 0.1432 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 0.0000 0.0000 k = 0.0000 0.2500 0.2456 ( 26966 PWs) bands (ev): -37.1883 -37.1883 -37.1859 -37.1859 -37.0891 -37.0891 -37.0889 -37.0889 -37.0878 -37.0878 -37.0858 -37.0858 -1.4811 -1.4811 -0.3432 -0.3432 0.1649 0.1649 0.8394 0.8394 1.1888 1.1888 1.6265 1.6265 2.4664 2.4664 2.6253 2.6253 2.8015 2.8015 2.9236 2.9236 2.9559 2.9559 3.1738 3.1738 3.1963 3.1963 3.2738 3.2738 3.2908 3.2908 3.4217 3.4217 3.4950 3.4950 3.5301 3.5301 3.5991 3.5991 3.6321 3.6321 3.7178 3.7178 3.7400 3.7400 3.8407 3.8407 4.0031 4.0031 4.1303 4.1303 4.9184 4.9184 4.9640 4.9640 5.0759 5.0759 5.5182 5.5182 6.1036 6.1036 6.2048 6.2048 6.4883 6.4883 6.9872 6.9872 7.9237 7.9237 7.9799 7.9799 8.1932 8.1932 8.4329 8.4329 10.6494 10.6494 10.7246 10.7246 11.0269 11.0269 11.1912 11.1912 11.6508 11.6508 11.8435 11.8435 11.9940 11.9940 12.0767 12.0767 12.0967 12.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.4912 ( 26896 PWs) bands (ev): -37.1871 -37.1871 -37.1871 -37.1871 -37.0891 -37.0891 -37.0890 -37.0890 -37.0868 -37.0868 -37.0867 -37.0867 -0.9589 -0.9589 -0.9580 -0.9580 0.4331 0.4331 0.4337 0.4337 1.3365 1.3365 1.3409 1.3409 2.6269 2.6269 2.6808 2.6808 2.8676 2.8676 2.9171 2.9171 3.0072 3.0072 3.0258 3.0258 3.1747 3.1747 3.2345 3.2345 3.3500 3.3500 3.3526 3.3526 3.4123 3.4123 3.4834 3.4834 3.5902 3.5902 3.6214 3.6214 3.6784 3.6784 3.7652 3.7652 3.8708 3.8708 3.9797 3.9797 4.4448 4.4448 4.5307 4.5307 4.9729 4.9729 5.0299 5.0299 6.2292 6.2292 6.2888 6.2888 6.5901 6.5901 6.5953 6.5953 7.2032 7.2032 7.2332 7.2332 8.1059 8.1059 8.1576 8.1576 9.5718 9.5718 9.5823 9.5823 10.0121 10.0121 10.0234 10.0234 11.5222 11.5222 11.5223 11.5223 11.9485 11.9485 11.9597 11.9597 12.7447 12.7447 12.7571 12.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3179 0.3179 0.1766 0.1766 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 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 26924 PWs) bands (ev): -37.1871 -37.1871 -37.1871 -37.1871 -37.0890 -37.0890 -37.0889 -37.0889 -37.0869 -37.0869 -37.0867 -37.0867 -1.0757 -1.0757 -1.0757 -1.0757 0.6345 0.6345 0.6345 0.6345 1.4836 1.4836 1.4836 1.4836 2.6612 2.6612 2.6613 2.6613 2.8126 2.8126 2.8126 2.8126 2.9786 2.9786 2.9787 2.9787 3.1654 3.1654 3.1655 3.1655 3.4082 3.4082 3.4082 3.4082 3.4689 3.4689 3.4689 3.4689 3.6202 3.6202 3.6202 3.6202 3.7178 3.7178 3.7179 3.7179 3.9543 3.9543 3.9544 3.9544 4.4340 4.4340 4.4341 4.4341 4.6669 4.6669 4.6670 4.6670 5.9141 5.9141 5.9141 5.9141 7.2899 7.2899 7.2900 7.2900 7.4410 7.4410 7.4410 7.4410 7.7410 7.7410 7.7410 7.7410 9.0900 9.0900 9.0900 9.0900 9.9418 9.9418 9.9418 9.9418 11.1034 11.1034 11.1034 11.1034 12.6490 12.6490 12.6490 12.6490 13.0743 13.0743 13.0743 13.0743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2456 ( 26888 PWs) bands (ev): -37.1871 -37.1871 -37.1871 -37.1871 -37.0891 -37.0891 -37.0890 -37.0890 -37.0868 -37.0868 -37.0867 -37.0867 -0.9319 -0.9319 -0.9313 -0.9313 0.3915 0.3915 0.3930 0.3930 1.3295 1.3295 1.3341 1.3341 2.6286 2.6286 2.6827 2.6827 2.8786 2.8786 2.9203 2.9203 2.9970 2.9970 3.0358 3.0358 3.1796 3.1796 3.2363 3.2363 3.3465 3.3465 3.3515 3.3515 3.4109 3.4109 3.4750 3.4750 3.5876 3.5876 3.6174 3.6174 3.6776 3.6776 3.7609 3.7609 3.8659 3.8659 3.9781 3.9781 4.4381 4.4381 4.5367 4.5367 4.9625 4.9625 5.0334 5.0334 6.2274 6.2274 6.2781 6.2781 6.5961 6.5961 6.6034 6.6034 7.1877 7.1877 7.2149 7.2149 8.2104 8.2104 8.2654 8.2654 9.6389 9.6389 9.6423 9.6423 10.0231 10.0231 10.0272 10.0272 11.2786 11.2786 11.2790 11.2790 11.8727 11.8727 11.8794 11.8794 12.8166 12.8166 12.8287 12.8287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0026 0.0026 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 0.0000 0.0000 k = 0.0000-0.5000-0.4912 ( 26888 PWs) bands (ev): -37.1871 -37.1871 -37.1871 -37.1871 -37.0891 -37.0891 -37.0890 -37.0890 -37.0867 -37.0867 -37.0866 -37.0866 -0.7055 -0.7055 -0.7055 -0.7055 0.0482 0.0482 0.0482 0.0482 1.2508 1.2508 1.2508 1.2508 2.6442 2.6442 2.6443 2.6443 2.9130 2.9130 2.9130 2.9130 3.0562 3.0562 3.0563 3.0563 3.2312 3.2312 3.2313 3.2313 3.3577 3.3577 3.3577 3.3577 3.4012 3.4012 3.4012 3.4012 3.5965 3.5965 3.5965 3.5965 3.6920 3.6920 3.6920 3.6920 3.9031 3.9031 3.9031 3.9031 4.8799 4.8799 4.8800 4.8800 5.2437 5.2437 5.2437 5.2437 5.4899 5.4899 5.4899 5.4899 6.7849 6.7849 6.7849 6.7849 7.7178 7.7178 7.7178 7.7178 8.5186 8.5186 8.5186 8.5186 9.5331 9.5331 9.5331 9.5331 9.7178 9.7178 9.7178 9.7178 11.1735 11.1735 11.1735 11.1735 11.8717 11.8717 11.8717 11.8717 12.9262 12.9262 12.9262 12.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8889 0.8889 0.8888 0.8888 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 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 26898 PWs) bands (ev): -37.1883 -37.1883 -37.1859 -37.1859 -37.0890 -37.0890 -37.0890 -37.0890 -37.0879 -37.0879 -37.0857 -37.0857 -1.4699 -1.4699 -0.2467 -0.2467 0.0670 0.0670 0.8530 0.8530 1.1391 1.1391 1.5777 1.5777 2.4932 2.4932 2.6258 2.6258 2.8053 2.8053 2.9175 2.9175 2.9594 2.9594 3.1734 3.1734 3.1936 3.1936 3.2769 3.2769 3.2905 3.2905 3.4275 3.4275 3.4981 3.4981 3.5345 3.5345 3.6070 3.6070 3.6324 3.6324 3.7268 3.7268 3.7379 3.7379 3.8422 3.8422 3.9883 3.9883 4.1425 4.1425 4.9122 4.9122 4.9437 4.9437 5.0247 5.0247 5.5209 5.5209 6.1660 6.1660 6.1900 6.1900 6.5640 6.5640 6.9633 6.9633 7.8832 7.8832 7.9885 7.9885 8.2192 8.2192 8.4182 8.4182 10.6638 10.6638 10.8552 10.8552 11.1328 11.1328 11.1942 11.1942 11.7266 11.7266 11.8551 11.8551 11.9260 11.9260 12.1178 12.1178 12.2040 12.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2456 ( 26936 PWs) bands (ev): -37.1882 -37.1882 -37.1859 -37.1859 -37.0891 -37.0891 -37.0890 -37.0890 -37.0878 -37.0878 -37.0857 -37.0857 -1.2941 -1.2941 -0.2233 -0.2233 -0.1216 -0.1216 0.9498 0.9498 0.9626 0.9626 1.2857 1.2857 2.5569 2.5569 2.6841 2.6841 2.8216 2.8216 2.9198 2.9198 2.9462 2.9462 3.0995 3.0995 3.1979 3.1979 3.2596 3.2596 3.3628 3.3628 3.4200 3.4200 3.4376 3.4376 3.5272 3.5272 3.6497 3.6497 3.6588 3.6588 3.7012 3.7012 3.7457 3.7457 3.7779 3.7779 3.8893 3.8893 4.2704 4.2704 4.3422 4.3422 4.9331 4.9331 5.7449 5.7449 5.8189 5.8189 6.2260 6.2260 6.5360 6.5360 6.8364 6.8364 7.0842 7.0842 7.1628 7.1628 8.3797 8.3797 8.3962 8.3962 9.3640 9.3640 9.4090 9.4090 10.8233 10.8233 11.0505 11.0505 11.0973 11.0973 11.1583 11.1583 11.8055 11.8055 12.1156 12.1156 12.1585 12.1585 12.2270 12.2270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.4912 ( 26980 PWs) bands (ev): -37.1881 -37.1881 -37.1860 -37.1860 -37.0891 -37.0891 -37.0890 -37.0890 -37.0880 -37.0880 -37.0855 -37.0855 -0.8225 -0.8225 -0.8023 -0.8023 0.0694 0.0694 0.6936 0.6936 1.0004 1.0004 1.1582 1.1582 2.6058 2.6058 2.6647 2.6647 2.8655 2.8655 2.9107 2.9107 2.9708 2.9708 3.0729 3.0729 3.1580 3.1580 3.2343 3.2343 3.2717 3.2717 3.3982 3.3982 3.4037 3.4037 3.5332 3.5332 3.6065 3.6065 3.6914 3.6914 3.7181 3.7181 3.7651 3.7651 3.8120 3.8120 4.0359 4.0359 4.0921 4.0921 4.1908 4.1908 5.0172 5.0172 5.8006 5.8006 6.0123 6.0123 6.2608 6.2608 6.7110 6.7110 7.1045 7.1045 7.7245 7.7245 7.7513 7.7513 8.3033 8.3033 8.3777 8.3777 9.4925 9.4925 9.5786 9.5786 9.7208 9.7208 9.8753 9.8753 11.4339 11.4339 11.5502 11.5502 11.6417 11.6417 11.6909 11.6909 12.1148 12.1148 12.2034 12.2034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.2205 0.2205 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 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 26914 PWs) bands (ev): -37.1871 -37.1871 -37.1871 -37.1871 -37.0891 -37.0891 -37.0890 -37.0890 -37.0868 -37.0868 -37.0867 -37.0867 -0.9120 -0.9120 -0.9113 -0.9113 0.3861 0.3861 0.3879 0.3879 1.2786 1.2786 1.2841 1.2841 2.6342 2.6342 2.6950 2.6950 2.8783 2.8783 2.9209 2.9209 2.9999 2.9999 3.0426 3.0426 3.1829 3.1829 3.2373 3.2373 3.3500 3.3500 3.3589 3.3589 3.4093 3.4093 3.4805 3.4805 3.5865 3.5865 3.6217 3.6217 3.6931 3.6931 3.7661 3.7661 3.8821 3.8821 3.9964 3.9964 4.4009 4.4009 4.4871 4.4871 4.9527 4.9527 5.0167 5.0167 6.2104 6.2104 6.2688 6.2688 6.6512 6.6512 6.6554 6.6554 7.1585 7.1585 7.1876 7.1876 8.2326 8.2326 8.2848 8.2848 9.6772 9.6772 9.6788 9.6788 10.0089 10.0089 10.0108 10.0108 11.5608 11.5608 11.5626 11.5626 11.9118 11.9118 11.9166 11.9166 12.6954 12.6954 12.7007 12.7007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0002 0.0002 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 0.0000 0.0000 k = 0.2500-0.5000 0.2456 ( 26890 PWs) bands (ev): -37.1881 -37.1881 -37.1860 -37.1860 -37.0891 -37.0891 -37.0890 -37.0890 -37.0879 -37.0879 -37.0855 -37.0855 -0.8024 -0.8024 -0.7568 -0.7568 0.0302 0.0302 0.6462 0.6462 0.9759 0.9759 1.1564 1.1564 2.6087 2.6087 2.6683 2.6683 2.8679 2.8679 2.9098 2.9098 2.9703 2.9703 3.0852 3.0852 3.1604 3.1604 3.2377 3.2377 3.2649 3.2649 3.4018 3.4018 3.4084 3.4084 3.5217 3.5217 3.6111 3.6111 3.6911 3.6911 3.7199 3.7199 3.7652 3.7652 3.8064 3.8064 4.0424 4.0424 4.1044 4.1044 4.1875 4.1875 5.0002 5.0002 5.7224 5.7224 5.9955 5.9955 6.2543 6.2543 6.7368 6.7368 7.1426 7.1426 7.6694 7.6694 7.8403 7.8403 8.3147 8.3147 8.4566 8.4566 9.5683 9.5683 9.5873 9.5873 9.8505 9.8505 9.9102 9.9102 11.2666 11.2666 11.3639 11.3639 11.6462 11.6462 11.6789 11.6789 12.2154 12.2154 12.3854 12.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3758 0.3758 0.1298 0.1298 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 0.0000 0.0000 k = 0.2500-0.5000-0.4912 ( 26956 PWs) bands (ev): -37.1886 -37.1886 -37.1855 -37.1855 -37.0892 -37.0892 -37.0890 -37.0890 -37.0884 -37.0884 -37.0850 -37.0850 -0.5866 -0.5866 -0.5557 -0.5557 -0.2448 -0.2448 0.4535 0.4535 0.9595 0.9595 0.9965 0.9965 2.6020 2.6020 2.6191 2.6191 2.8644 2.8644 2.8832 2.8832 2.9540 2.9540 3.1132 3.1132 3.1330 3.1330 3.2112 3.2112 3.2943 3.2943 3.4037 3.4037 3.4152 3.4152 3.5262 3.5262 3.5855 3.5855 3.7109 3.7109 3.7349 3.7349 3.7385 3.7385 3.8394 3.8394 3.9431 3.9431 4.2930 4.2930 4.2997 4.2997 4.3630 4.3630 5.4677 5.4677 6.5732 6.5732 6.6146 6.6146 7.1688 7.1688 7.7278 7.7278 7.9824 7.9824 8.3446 8.3446 8.5909 8.5909 8.6613 8.6613 9.4796 9.4796 9.5321 9.5321 9.6345 9.6345 9.9400 9.9400 10.3005 10.3005 10.4009 10.4009 11.5445 11.5445 11.5977 11.5977 11.7717 11.7717 11.8570 11.8570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.8960 0.8960 0.0046 0.0046 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 =-0.5000-0.5000 0.0000 ( 26876 PWs) bands (ev): -37.1871 -37.1871 -37.1871 -37.1871 -37.0891 -37.0891 -37.0890 -37.0890 -37.0867 -37.0867 -37.0866 -37.0866 -0.6277 -0.6277 -0.6277 -0.6277 -0.0166 -0.0166 -0.0166 -0.0166 1.1798 1.1798 1.1798 1.1798 2.6531 2.6531 2.6531 2.6531 2.9138 2.9138 2.9139 2.9139 3.0620 3.0620 3.0621 3.0621 3.2306 3.2306 3.2307 3.2307 3.3716 3.3716 3.3717 3.3717 3.4006 3.4006 3.4007 3.4007 3.5927 3.5927 3.5928 3.5928 3.7259 3.7259 3.7260 3.7260 3.9125 3.9125 3.9125 3.9125 4.8309 4.8309 4.8310 4.8310 5.2689 5.2689 5.2689 5.2689 5.4133 5.4133 5.4133 5.4133 6.7212 6.7212 6.7213 6.7213 7.8470 7.8470 7.8470 7.8470 8.5915 8.5915 8.5915 8.5915 9.6369 9.6369 9.6369 9.6369 9.8191 9.8191 9.8191 9.8191 11.1356 11.1356 11.1356 11.1356 11.9091 11.9091 11.9091 11.9091 12.9149 12.9149 12.9149 12.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0039 0.0039 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 0.0000 0.0000 k =-0.5000-0.5000 0.2456 ( 26860 PWs) bands (ev): -37.1886 -37.1886 -37.1855 -37.1855 -37.0891 -37.0891 -37.0890 -37.0890 -37.0883 -37.0883 -37.0850 -37.0850 -0.5092 -0.5092 -0.5090 -0.5090 -0.3098 -0.3098 0.3849 0.3849 0.9556 0.9556 0.9586 0.9586 2.6049 2.6049 2.6220 2.6220 2.8584 2.8584 2.8905 2.8905 2.9592 2.9592 3.1220 3.1220 3.1301 3.1301 3.2136 3.2136 3.3016 3.3016 3.4050 3.4050 3.4189 3.4189 3.5223 3.5223 3.5851 3.5851 3.7269 3.7269 3.7377 3.7377 3.7553 3.7553 3.8368 3.8368 3.9454 3.9454 4.2620 4.2620 4.2989 4.2989 4.3608 4.3608 5.4429 5.4429 6.5372 6.5372 6.5552 6.5552 7.0639 7.0639 7.8339 7.8339 8.1033 8.1033 8.2667 8.2667 8.6764 8.6764 8.6798 8.6798 9.5719 9.5719 9.6518 9.6518 9.6938 9.6938 10.0395 10.0395 10.3251 10.3251 10.4553 10.4553 11.5386 11.5386 11.5548 11.5548 11.7184 11.7184 11.7416 11.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3156 0.3156 0.0013 0.0013 0.0001 0.0001 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 =-0.5000-0.5000-0.4912 ( 26896 PWs) bands (ev): -37.1892 -37.1892 -37.1849 -37.1849 -37.0892 -37.0892 -37.0890 -37.0890 -37.0890 -37.0890 -37.0844 -37.0844 -0.4133 -0.4133 -0.3478 -0.3478 -0.3477 -0.3477 0.6188 0.6188 0.6913 0.6913 0.6952 0.6952 2.5737 2.5737 2.5774 2.5774 2.8254 2.8254 2.8481 2.8481 2.9145 2.9145 3.0366 3.0366 3.1202 3.1202 3.1276 3.1276 3.3037 3.3037 3.4119 3.4119 3.4142 3.4142 3.5011 3.5011 3.5823 3.5823 3.7513 3.7513 3.7515 3.7515 3.8017 3.8017 3.8064 3.8064 3.9889 3.9889 4.1281 4.1281 4.2666 4.2666 4.2719 4.2719 4.7281 4.7281 7.7758 7.7758 7.8471 7.8471 7.9123 7.9123 8.2643 8.2643 8.4296 8.4296 9.0378 9.0378 9.0846 9.0846 9.1628 9.1628 9.5170 9.5170 9.5451 9.5451 9.6589 9.6589 9.8061 9.8061 9.8497 9.8497 9.8711 9.8711 9.9145 9.9145 9.9732 9.9732 11.2302 11.2302 11.4243 11.4245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9631 0.9631 0.7682 0.7682 0.0008 0.0008 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 = 0.2500-0.0000-0.2456 ( 26966 PWs) bands (ev): -37.1883 -37.1883 -37.1859 -37.1859 -37.0890 -37.0890 -37.0890 -37.0890 -37.0879 -37.0879 -37.0857 -37.0857 -1.4811 -1.4811 -0.3432 -0.3432 0.1649 0.1649 0.8394 0.8394 1.1888 1.1888 1.6265 1.6265 2.4664 2.4664 2.6253 2.6253 2.8015 2.8015 2.9237 2.9237 2.9559 2.9559 3.1738 3.1738 3.1963 3.1963 3.2738 3.2738 3.2908 3.2908 3.4216 3.4216 3.4950 3.4950 3.5301 3.5301 3.5990 3.5990 3.6321 3.6321 3.7177 3.7177 3.7400 3.7400 3.8407 3.8407 4.0031 4.0031 4.1303 4.1303 4.9184 4.9184 4.9640 4.9640 5.0759 5.0759 5.5182 5.5182 6.1036 6.1036 6.2047 6.2047 6.4883 6.4883 6.9872 6.9872 7.9237 7.9237 7.9799 7.9799 8.1932 8.1932 8.4329 8.4329 10.6494 10.6494 10.7246 10.7246 11.0269 11.0269 11.1912 11.1912 11.6508 11.6508 11.8435 11.8435 11.9939 11.9939 12.0767 12.0767 12.0967 12.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.0000 ( 26898 PWs) bands (ev): -37.1883 -37.1883 -37.1859 -37.1859 -37.0891 -37.0891 -37.0889 -37.0889 -37.0877 -37.0877 -37.0857 -37.0857 -1.4699 -1.4699 -0.2467 -0.2467 0.0670 0.0670 0.8530 0.8530 1.1391 1.1391 1.5777 1.5777 2.4931 2.4931 2.6258 2.6258 2.8053 2.8053 2.9175 2.9175 2.9594 2.9594 3.1734 3.1734 3.1936 3.1936 3.2769 3.2769 3.2905 3.2905 3.4275 3.4275 3.4981 3.4981 3.5346 3.5346 3.6070 3.6070 3.6324 3.6324 3.7268 3.7268 3.7379 3.7379 3.8423 3.8423 3.9883 3.9883 4.1425 4.1425 4.9122 4.9122 4.9437 4.9437 5.0247 5.0247 5.5209 5.5209 6.1660 6.1660 6.1901 6.1901 6.5640 6.5640 6.9633 6.9633 7.8832 7.8832 7.9885 7.9885 8.2192 8.2192 8.4182 8.4182 10.6638 10.6638 10.8552 10.8552 11.1328 11.1328 11.1942 11.1942 11.7266 11.7266 11.8551 11.8551 11.9260 11.9260 12.1178 12.1178 12.2038 12.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.2456 ( 26936 PWs) bands (ev): -37.1882 -37.1882 -37.1859 -37.1859 -37.0890 -37.0890 -37.0890 -37.0890 -37.0881 -37.0881 -37.0856 -37.0856 -1.2941 -1.2941 -0.2233 -0.2233 -0.1216 -0.1216 0.9498 0.9498 0.9626 0.9626 1.2857 1.2857 2.5569 2.5569 2.6841 2.6841 2.8216 2.8216 2.9199 2.9199 2.9462 2.9462 3.0995 3.0995 3.1979 3.1979 3.2596 3.2596 3.3628 3.3628 3.4200 3.4200 3.4376 3.4376 3.5272 3.5272 3.6498 3.6498 3.6588 3.6588 3.7012 3.7012 3.7457 3.7457 3.7779 3.7779 3.8893 3.8893 4.2704 4.2704 4.3423 4.3423 4.9331 4.9331 5.7448 5.7448 5.8189 5.8189 6.2260 6.2260 6.5361 6.5361 6.8364 6.8364 7.0842 7.0842 7.1628 7.1628 8.3797 8.3797 8.3963 8.3963 9.3639 9.3639 9.4090 9.4090 10.8234 10.8234 11.0505 11.0505 11.0973 11.0973 11.1583 11.1583 11.8055 11.8055 12.1156 12.1156 12.1585 12.1585 12.2270 12.2270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.2456 ( 26936 PWs) bands (ev): -37.1882 -37.1882 -37.1859 -37.1859 -37.0891 -37.0891 -37.0890 -37.0890 -37.0878 -37.0878 -37.0857 -37.0857 -1.2941 -1.2941 -0.2233 -0.2233 -0.1216 -0.1216 0.9498 0.9498 0.9626 0.9626 1.2857 1.2857 2.5569 2.5569 2.6841 2.6841 2.8216 2.8216 2.9199 2.9199 2.9462 2.9462 3.0995 3.0995 3.1979 3.1979 3.2596 3.2596 3.3628 3.3628 3.4200 3.4200 3.4376 3.4376 3.5272 3.5272 3.6497 3.6497 3.6588 3.6588 3.7011 3.7011 3.7457 3.7457 3.7779 3.7779 3.8893 3.8893 4.2704 4.2704 4.3423 4.3423 4.9331 4.9331 5.7449 5.7449 5.8189 5.8189 6.2260 6.2260 6.5360 6.5360 6.8364 6.8364 7.0842 7.0842 7.1628 7.1628 8.3796 8.3796 8.3962 8.3962 9.3640 9.3640 9.4090 9.4090 10.8234 10.8234 11.0505 11.0505 11.0973 11.0973 11.1583 11.1583 11.8055 11.8055 12.1156 12.1156 12.1585 12.1585 12.2270 12.2270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500-0.4912 ( 26980 PWs) bands (ev): -37.1881 -37.1881 -37.1860 -37.1860 -37.0891 -37.0891 -37.0890 -37.0890 -37.0879 -37.0879 -37.0856 -37.0856 -0.8226 -0.8226 -0.8023 -0.8023 0.0695 0.0695 0.6936 0.6936 1.0004 1.0004 1.1582 1.1582 2.6058 2.6058 2.6647 2.6647 2.8655 2.8655 2.9107 2.9107 2.9708 2.9708 3.0729 3.0729 3.1580 3.1580 3.2343 3.2343 3.2717 3.2717 3.3982 3.3982 3.4037 3.4037 3.5331 3.5331 3.6065 3.6065 3.6914 3.6914 3.7181 3.7181 3.7651 3.7651 3.8120 3.8120 4.0358 4.0358 4.0921 4.0921 4.1908 4.1908 5.0172 5.0172 5.8006 5.8006 6.0123 6.0123 6.2608 6.2608 6.7110 6.7110 7.1046 7.1046 7.7245 7.7245 7.7513 7.7513 8.3033 8.3033 8.3778 8.3778 9.4925 9.4925 9.5786 9.5786 9.7208 9.7208 9.8753 9.8753 11.4339 11.4339 11.5502 11.5502 11.6418 11.6418 11.6909 11.6909 12.1148 12.1148 12.2034 12.2034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.2202 0.2202 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 0.0000 0.0000 k =-0.5000 0.2500-0.2456 ( 26890 PWs) bands (ev): -37.1881 -37.1881 -37.1860 -37.1860 -37.0891 -37.0891 -37.0890 -37.0890 -37.0880 -37.0880 -37.0855 -37.0855 -0.8023 -0.8023 -0.7568 -0.7568 0.0302 0.0302 0.6462 0.6462 0.9759 0.9759 1.1564 1.1564 2.6087 2.6087 2.6683 2.6683 2.8679 2.8679 2.9097 2.9097 2.9703 2.9703 3.0852 3.0852 3.1604 3.1604 3.2377 3.2377 3.2648 3.2648 3.4018 3.4018 3.4084 3.4084 3.5217 3.5217 3.6111 3.6111 3.6911 3.6911 3.7199 3.7199 3.7652 3.7652 3.8064 3.8064 4.0424 4.0424 4.1044 4.1044 4.1875 4.1875 5.0002 5.0002 5.7224 5.7224 5.9955 5.9955 6.2544 6.2544 6.7368 6.7368 7.1426 7.1426 7.6694 7.6694 7.8403 7.8403 8.3147 8.3147 8.4566 8.4566 9.5683 9.5683 9.5873 9.5873 9.8505 9.8505 9.9102 9.9102 11.2666 11.2666 11.3639 11.3639 11.6462 11.6462 11.6789 11.6789 12.2154 12.2154 12.3854 12.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3760 0.3760 0.1298 0.1298 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 0.0000 0.0000 the Fermi energy is 9.5614 ev ! total energy = -494.88771835 Ry Harris-Foulkes estimate = -494.88771836 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -108.14109047 Ry hartree contribution = 108.06026661 Ry xc contribution = -148.31678278 Ry ewald contribution = -346.48943115 Ry smearing contrib. (-TS) = -0.00068058 Ry convergence has been achieved in 10 iterations Writing output data file Li3Si3Ag2.save init_run : 13.40s CPU 13.64s WALL ( 1 calls) electrons : 297.00s CPU 304.93s WALL ( 1 calls) Called by init_run: wfcinit : 12.73s CPU 12.83s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 255.94s CPU 261.37s WALL ( 11 calls) sum_band : 38.59s CPU 39.96s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 2.40s CPU 3.59s WALL ( 11 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.86s CPU 1.90s WALL ( 552 calls) cegterg : 232.87s CPU 237.95s WALL ( 264 calls) Called by sum_band: sum_band:bec : 3.36s CPU 3.34s WALL ( 264 calls) addusdens : 1.60s CPU 2.81s WALL ( 11 calls) Called by *egterg: h_psi : 172.52s CPU 173.31s WALL ( 1113 calls) s_psi : 17.70s CPU 17.72s WALL ( 1113 calls) g_psi : 0.52s CPU 0.49s WALL ( 825 calls) cdiaghg : 19.44s CPU 19.73s WALL ( 1065 calls) cegterg:over : 11.22s CPU 11.22s WALL ( 825 calls) cegterg:upda : 11.56s CPU 11.57s WALL ( 825 calls) cegterg:last : 3.85s CPU 3.82s WALL ( 264 calls) cdiaghg:chol : 1.25s CPU 1.21s WALL ( 1065 calls) cdiaghg:inve : 0.91s CPU 0.90s WALL ( 1065 calls) cdiaghg:para : 1.39s CPU 1.61s WALL ( 2130 calls) Called by h_psi: h_psi:vloc : 137.58s CPU 138.30s WALL ( 1113 calls) h_psi:vnl : 33.60s CPU 33.70s WALL ( 1113 calls) add_vuspsi : 17.18s CPU 17.12s WALL ( 1113 calls) General routines calbec : 22.26s CPU 22.45s WALL ( 1377 calls) fft : 0.20s CPU 0.18s WALL ( 211 calls) fftw : 154.08s CPU 154.89s WALL ( 358468 calls) Parallel routines fft_scatter : 40.37s CPU 40.15s WALL ( 358679 calls) PWSCF : 5m21.19s CPU 5m32.44s WALL This run was terminated on: 19: 3: 6 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=