Program PWSCF v.5.1.1 starts on 28Oct2015 at 17: 5:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 75 75 20 3409 3409 483 Max 76 76 21 3412 3412 488 Sum 3609 3609 985 163699 163699 23279 bravais-lattice index = 14 lattice parameter (alat) = 10.4894 a.u. unit-cell volume = 1163.8925 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 10.489359 celldm(2)= 1.004744 celldm(3)= 1.005325 celldm(4)= -0.047455 celldm(5)= -0.026456 celldm(6)= -0.014524 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.014593 1.004638 0.000000 ) a(3) = ( -0.026597 -0.048099 1.003822 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.014526 0.027192 ) b(2) = ( 0.000000 0.995384 0.047695 ) b(3) = ( 0.000000 0.000000 0.996193 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for Li read from file: /home/autes/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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1992385), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3984771), wk = 0.0160000 k( 4) = ( 0.0000000 0.1990768 0.0095390), wk = 0.0160000 k( 5) = ( 0.0000000 0.1990768 0.2087775), wk = 0.0160000 k( 6) = ( 0.0000000 0.1990768 0.4080161), wk = 0.0160000 k( 7) = ( 0.0000000 0.1990768 -0.3889381), wk = 0.0160000 k( 8) = ( 0.0000000 0.1990768 -0.1896996), wk = 0.0160000 k( 9) = ( 0.0000000 0.3981535 0.0190780), wk = 0.0160000 k( 10) = ( 0.0000000 0.3981535 0.2183165), wk = 0.0160000 k( 11) = ( 0.0000000 0.3981535 0.4175550), wk = 0.0160000 k( 12) = ( 0.0000000 0.3981535 -0.3793991), wk = 0.0160000 k( 13) = ( 0.0000000 0.3981535 -0.1801606), wk = 0.0160000 k( 14) = ( 0.2000000 0.0029051 0.0054383), wk = 0.0160000 k( 15) = ( 0.2000000 0.0029051 0.2046769), wk = 0.0160000 k( 16) = ( 0.2000000 0.0029051 0.4039154), wk = 0.0160000 k( 17) = ( 0.2000000 0.0029051 -0.3930387), wk = 0.0160000 k( 18) = ( 0.2000000 0.0029051 -0.1938002), wk = 0.0160000 k( 19) = ( 0.2000000 0.2019819 0.0149773), wk = 0.0160000 k( 20) = ( 0.2000000 0.2019819 0.2142159), wk = 0.0160000 k( 21) = ( 0.2000000 0.2019819 0.4134544), wk = 0.0160000 k( 22) = ( 0.2000000 0.2019819 -0.3834998), wk = 0.0160000 k( 23) = ( 0.2000000 0.2019819 -0.1842612), wk = 0.0160000 k( 24) = ( 0.2000000 0.4010587 0.0245163), wk = 0.0160000 k( 25) = ( 0.2000000 0.4010587 0.2237549), wk = 0.0160000 k( 26) = ( 0.2000000 0.4010587 0.4229934), wk = 0.0160000 k( 27) = ( 0.2000000 0.4010587 -0.3739608), wk = 0.0160000 k( 28) = ( 0.2000000 0.4010587 -0.1747222), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3952484 -0.0136396), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3952484 0.1855989), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3952484 0.3848375), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3952484 -0.4121167), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3952484 -0.2128782), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1961716 -0.0041006), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1961716 0.1951379), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1961716 0.3943765), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1961716 -0.4025777), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1961716 -0.2033392), wk = 0.0160000 k( 39) = ( 0.4000000 0.0058103 0.0108767), wk = 0.0160000 k( 40) = ( 0.4000000 0.0058103 0.2101152), wk = 0.0160000 k( 41) = ( 0.4000000 0.0058103 0.4093538), wk = 0.0160000 k( 42) = ( 0.4000000 0.0058103 -0.3876004), wk = 0.0160000 k( 43) = ( 0.4000000 0.0058103 -0.1883618), wk = 0.0160000 k( 44) = ( 0.4000000 0.2048870 0.0204157), wk = 0.0160000 k( 45) = ( 0.4000000 0.2048870 0.2196542), wk = 0.0160000 k( 46) = ( 0.4000000 0.2048870 0.4188928), wk = 0.0160000 k( 47) = ( 0.4000000 0.2048870 -0.3780614), wk = 0.0160000 k( 48) = ( 0.4000000 0.2048870 -0.1788229), wk = 0.0160000 k( 49) = ( 0.4000000 0.4039638 0.0299547), wk = 0.0160000 k( 50) = ( 0.4000000 0.4039638 0.2291932), wk = 0.0160000 k( 51) = ( 0.4000000 0.4039638 0.4284317), wk = 0.0160000 k( 52) = ( 0.4000000 0.4039638 -0.3685224), wk = 0.0160000 k( 53) = ( 0.4000000 0.4039638 -0.1692839), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3923433 -0.0082013), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3923433 0.1910373), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3923433 0.3902758), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3923433 -0.4066783), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3923433 -0.2074398), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1932665 0.0013377), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1932665 0.2005763), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1932665 0.3998148), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1932665 -0.3971394), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1932665 -0.1979008), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 163699 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 860, 48) NL pseudopotentials 0.55 Mb ( 430, 84) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3410) G-vector shells 0.03 Mb ( 3319) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.52 Mb ( 860, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.12 Mb ( 84, 2, 48) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 39.99003, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 49.2 secs per-process dynamical memory: 68.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 79.9 secs total energy = -146.46622346 Ry Harris-Foulkes estimate = -146.64411130 Ry estimated scf accuracy < 0.43041363 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.3 total cpu time spent up to now is 108.1 secs total energy = -146.54827820 Ry Harris-Foulkes estimate = -146.55332423 Ry estimated scf accuracy < 0.02842487 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.11E-05, avg # of iterations = 4.0 total cpu time spent up to now is 137.9 secs total energy = -146.54964924 Ry Harris-Foulkes estimate = -146.55142416 Ry estimated scf accuracy < 0.01041754 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 3.2 total cpu time spent up to now is 164.9 secs total energy = -146.55064284 Ry Harris-Foulkes estimate = -146.55063872 Ry estimated scf accuracy < 0.00117221 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 5.2 total cpu time spent up to now is 199.6 secs total energy = -146.55077523 Ry Harris-Foulkes estimate = -146.55076125 Ry estimated scf accuracy < 0.00027478 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 225.9 secs total energy = -146.55080302 Ry Harris-Foulkes estimate = -146.55081403 Ry estimated scf accuracy < 0.00004247 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 2.0 total cpu time spent up to now is 254.0 secs total energy = -146.55081178 Ry Harris-Foulkes estimate = -146.55081712 Ry estimated scf accuracy < 0.00001866 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-08, avg # of iterations = 2.0 total cpu time spent up to now is 278.4 secs total energy = -146.55081549 Ry Harris-Foulkes estimate = -146.55081555 Ry estimated scf accuracy < 0.00000151 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 2.2 total cpu time spent up to now is 307.9 secs total energy = -146.55081587 Ry Harris-Foulkes estimate = -146.55081600 Ry estimated scf accuracy < 0.00000039 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 335.5 secs total energy = -146.55081594 Ry Harris-Foulkes estimate = -146.55081592 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-11, avg # of iterations = 2.3 total cpu time spent up to now is 364.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20519 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.7137 -9.7137 -7.6767 -7.6767 -7.3880 -7.3880 -6.9187 -6.9187 -4.3039 -4.3039 -3.2918 -3.2918 -0.8757 -0.8757 -0.5785 -0.5785 -0.1315 -0.1315 1.2415 1.2415 1.2805 1.2805 1.7190 1.7190 2.8790 2.8790 3.0928 3.0928 3.3931 3.3931 3.9490 3.9490 4.6055 4.6055 4.9463 4.9463 7.9004 7.9004 8.2530 8.2530 8.4049 8.4049 9.3819 9.3819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5647 0.5647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1992 ( 20520 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.5841 -9.5841 -7.9192 -7.9192 -7.3318 -7.3318 -6.9312 -6.9312 -4.3897 -4.3897 -3.5433 -3.5433 -0.5261 -0.5261 -0.3800 -0.3800 0.1576 0.1576 1.0659 1.0659 1.1453 1.1453 2.3023 2.3023 2.9199 2.9199 3.1957 3.1957 3.4519 3.4519 3.7834 3.7834 4.4344 4.4344 4.7259 4.7259 7.0826 7.0826 8.1182 8.1182 8.5355 8.5355 9.5495 9.5495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3985 ( 20511 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.2539 -9.2539 -8.4256 -8.4256 -7.2054 -7.2054 -6.9759 -6.9759 -4.4422 -4.4422 -3.9610 -3.9610 -0.2419 -0.2419 0.1326 0.1326 0.5068 0.5068 0.7206 0.7206 1.6609 1.6609 2.8166 2.8166 3.1671 3.1671 3.4943 3.4943 3.5335 3.5335 3.7472 3.7472 4.1661 4.1661 4.3563 4.3563 5.3960 5.3960 7.0765 7.0765 8.4610 8.4610 9.0533 9.0533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1991 0.0095 ( 20538 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.6612 -9.6612 -7.6709 -7.6709 -7.4020 -7.4020 -6.9247 -6.9247 -4.6177 -4.6177 -3.3878 -3.3878 -0.8293 -0.8293 -0.6612 -0.6612 0.5654 0.5654 1.1872 1.1872 1.6899 1.6899 1.9129 1.9129 2.7895 2.7895 2.9647 2.9647 3.2381 3.2381 3.9270 3.9270 4.4831 4.4831 4.8154 4.8154 7.9877 7.9877 8.3281 8.3281 8.5162 8.5162 8.9603 8.9603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1991 0.2088 ( 20490 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.5278 -9.5278 -7.9023 -7.9023 -7.3510 -7.3510 -6.9477 -6.9477 -4.6878 -4.6878 -3.6548 -3.6548 -0.5800 -0.5800 -0.1927 -0.1927 0.7340 0.7340 0.9950 0.9950 1.7312 1.7312 2.2198 2.2198 2.8015 2.8015 3.1068 3.1068 3.3489 3.3489 3.7375 3.7375 4.4206 4.4206 4.6416 4.6416 7.0617 7.0617 8.1431 8.1431 8.5684 8.5684 8.9233 8.9233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1991 0.4080 ( 20533 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.1981 -9.1981 -8.3868 -8.3868 -7.2369 -7.2369 -6.9940 -6.9940 -4.7092 -4.7092 -4.1143 -4.1143 -0.2846 -0.2846 0.4208 0.4208 0.7451 0.7451 1.3206 1.3206 1.8275 1.8275 2.4360 2.4360 3.0175 3.0175 3.2673 3.2673 3.7713 3.7713 3.9490 3.9490 4.2464 4.2464 4.3778 4.3778 5.3128 5.3128 7.0669 7.0669 8.3254 8.3254 8.6983 8.6983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1991-0.3889 ( 20533 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.2098 -9.2098 -8.3683 -8.3683 -7.2407 -7.2407 -6.9895 -6.9895 -4.7125 -4.7125 -4.1198 -4.1198 -0.3168 -0.3168 0.4683 0.4683 0.6867 0.6867 1.1945 1.1945 1.9462 1.9462 2.6510 2.6510 2.7713 2.7713 3.3219 3.3219 3.8113 3.8113 4.0645 4.0645 4.1289 4.1289 4.4417 4.4417 5.3464 5.3464 7.0434 7.0434 8.3530 8.3530 8.6771 8.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1991-0.1897 ( 20541 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.5360 -9.5360 -7.8813 -7.8813 -7.3564 -7.3564 -6.9409 -6.9409 -4.7001 -4.7001 -3.6594 -3.6594 -0.6298 -0.6298 -0.1916 -0.1916 0.6546 0.6546 1.0433 1.0433 1.7759 1.7759 2.2104 2.2104 2.7065 2.7065 3.1117 3.1117 3.5237 3.5237 3.7639 3.7639 4.3508 4.3508 4.8371 4.8371 7.0218 7.0218 8.1855 8.1855 8.4668 8.4668 8.9381 8.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3982 0.0191 ( 20520 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.5664 -9.5664 -7.7051 -7.7051 -7.4493 -7.4493 -6.8288 -6.8288 -5.1159 -5.1159 -3.5089 -3.5089 -0.7387 -0.7387 -0.6061 -0.6061 1.2018 1.2018 1.5204 1.5204 1.7518 1.7518 2.4495 2.4495 2.7263 2.7263 2.9905 2.9905 3.3393 3.3393 3.9978 3.9978 4.2901 4.2901 4.5840 4.5840 6.8724 6.8724 7.4469 7.4469 8.3883 8.3883 8.6326 8.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3982 0.2183 ( 20536 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.4347 -9.4347 -7.8707 -7.8707 -7.4316 -7.4316 -6.8790 -6.8790 -5.1668 -5.1668 -3.8025 -3.8025 -0.5358 -0.5358 -0.0537 -0.0537 1.0327 1.0327 1.6801 1.6801 1.9428 1.9428 2.4681 2.4681 2.7208 2.7208 3.2655 3.2655 3.3942 3.3942 3.8304 3.8304 4.3281 4.3281 4.6738 4.6738 6.7776 6.7776 7.0105 7.0105 7.4458 7.4458 8.6726 8.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3982 0.4176 ( 20538 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.1102 -9.1102 -8.3015 -8.3015 -7.3233 -7.3233 -6.9894 -6.9894 -5.1050 -5.1050 -4.3281 -4.3281 -0.2426 -0.2426 0.4814 0.4814 1.3590 1.3590 1.8342 1.8342 2.2261 2.2261 2.4435 2.4435 2.9126 2.9126 3.2574 3.2574 3.8273 3.8273 4.2165 4.2165 4.5121 4.5121 4.7381 4.7381 5.0061 5.0061 6.7699 6.7699 7.0625 7.0625 7.2945 7.2945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3982-0.3794 ( 20552 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.1186 -9.1186 -8.2880 -8.2880 -7.3187 -7.3187 -6.9957 -6.9957 -5.1040 -5.1040 -4.3333 -4.3333 -0.2607 -0.2607 0.5055 0.5055 1.2818 1.2818 1.7599 1.7599 2.2925 2.2925 2.5915 2.5915 2.7658 2.7658 3.3819 3.3819 3.8473 3.8473 4.2247 4.2247 4.4947 4.4947 4.6728 4.6728 5.0955 5.0955 6.6543 6.6543 7.1900 7.1900 7.2849 7.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3982-0.1802 ( 20555 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.4406 -9.4406 -7.8557 -7.8557 -7.4307 -7.4307 -6.8805 -6.8805 -5.1726 -5.1726 -3.8066 -3.8066 -0.5586 -0.5586 -0.0629 -0.0629 1.0431 1.0431 1.5966 1.5966 1.9747 1.9747 2.4778 2.4778 2.6574 2.6574 3.3255 3.3255 3.5377 3.5377 3.8684 3.8684 4.2560 4.2560 4.7463 4.7463 6.7325 6.7325 7.0262 7.0262 7.4560 7.4560 8.6861 8.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0029 0.0054 ( 20523 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.6076 -9.6076 -7.6502 -7.6502 -7.5827 -7.5827 -6.9157 -6.9157 -4.4468 -4.4468 -3.4990 -3.4990 -0.7634 -0.7634 -0.2740 -0.2740 0.2616 0.2616 1.0915 1.0915 1.3079 1.3079 2.1226 2.1226 2.8746 2.8746 3.2029 3.2029 3.3816 3.3816 3.7956 3.7956 4.4118 4.4118 4.7340 4.7340 7.7251 7.7251 8.1883 8.1883 8.7603 8.7603 9.0697 9.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0029 0.2047 ( 20518 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.4750 -9.4750 -7.8517 -7.8517 -7.5565 -7.5565 -6.9428 -6.9428 -4.5520 -4.5520 -3.7344 -3.7344 -0.3375 -0.3375 0.0499 0.0499 0.4119 0.4119 0.9888 0.9888 1.6529 1.6529 2.1162 2.1162 2.7779 2.7779 3.1539 3.1539 3.5216 3.5216 3.6657 3.6657 4.2540 4.2540 4.7595 4.7595 7.1082 7.1082 7.8563 7.8563 8.6044 8.6044 9.0914 9.0915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0029 0.4039 ( 20504 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.1468 -9.1468 -8.3427 -8.3427 -7.3925 -7.3925 -7.0366 -7.0366 -4.6200 -4.6200 -4.1499 -4.1499 0.0640 0.0640 0.5147 0.5147 0.7276 0.7276 1.1569 1.1569 1.7990 1.7990 2.6440 2.6440 2.8064 2.8064 3.1620 3.1620 3.4331 3.4331 4.0247 4.0247 4.1654 4.1654 4.5403 4.5403 5.4445 5.4445 6.9484 6.9484 8.0966 8.0966 8.7723 8.7723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0029-0.3930 ( 20525 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.1576 -9.1576 -8.3281 -8.3281 -7.3775 -7.3775 -7.0503 -7.0503 -4.5957 -4.5957 -4.1874 -4.1874 0.0704 0.0704 0.4793 0.4793 0.6091 0.6091 1.3121 1.3121 1.7900 1.7900 2.5517 2.5517 3.0107 3.0107 3.1410 3.1410 3.3010 3.3010 4.0559 4.0559 4.2507 4.2507 4.5947 4.5947 5.4989 5.4989 6.7768 6.7768 8.1605 8.1605 8.7415 8.7416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0029-0.1938 ( 20527 PWs) bands (ev): -40.3138 -40.3138 -40.3130 -40.3130 -9.4830 -9.4830 -7.8368 -7.8368 -7.5433 -7.5433 -6.9543 -6.9543 -4.5277 -4.5277 -3.7826 -3.7826 -0.3040 -0.3040 -0.1272 -0.1272 0.4669 0.4669 0.9628 0.9628 1.8499 1.8499 2.1206 2.1206 2.8560 2.8560 3.0120 3.0120 3.4908 3.4908 3.8308 3.8308 4.0977 4.0977 4.9010 4.9010 7.1283 7.1283 7.9717 7.9717 8.4322 8.4322 9.0751 9.0751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9731 0.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2020 0.0150 ( 20532 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.5593 -9.5593 -7.5909 -7.5909 -7.5638 -7.5638 -7.0079 -7.0079 -4.7182 -4.7182 -3.6752 -3.6752 -0.7137 -0.7137 0.0384 0.0384 0.5600 0.5600 1.3445 1.3445 1.7252 1.7252 1.9914 1.9914 2.6970 2.6970 3.0400 3.0400 3.4276 3.4276 3.8613 3.8613 4.3760 4.3760 4.5736 4.5736 7.6162 7.6162 8.3099 8.3099 8.4659 8.4659 8.8183 8.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2020 0.2142 ( 20545 PWs) bands (ev): -40.3138 -40.3138 -40.3130 -40.3130 -9.4231 -9.4231 -7.8281 -7.8281 -7.4976 -7.4976 -7.0313 -7.0313 -4.8201 -4.8201 -3.9233 -3.9233 -0.0635 -0.0635 0.1372 0.1372 0.7517 0.7517 1.4795 1.4795 1.6868 1.6868 2.0825 2.0825 2.6742 2.6742 3.1932 3.1932 3.3756 3.3756 3.7745 3.7745 4.1173 4.1173 4.6503 4.6503 7.1140 7.1140 7.7250 7.7250 8.3837 8.3837 8.6779 8.6780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2020 0.4135 ( 20548 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.0959 -9.0959 -8.3037 -8.3037 -7.3498 -7.3498 -7.0879 -7.0879 -4.8847 -4.8847 -4.3766 -4.3766 0.4326 0.4326 0.7454 0.7454 1.0597 1.0597 1.2244 1.2244 1.9678 1.9678 2.3802 2.3802 2.8917 2.8917 3.4090 3.4090 3.5048 3.5048 4.0055 4.0055 4.2091 4.2091 4.4020 4.4020 5.3269 5.3269 6.8980 6.8980 7.9191 7.9191 8.4086 8.4086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2020-0.3835 ( 20547 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.1179 -9.1179 -8.2716 -8.2716 -7.3473 -7.3473 -7.0855 -7.0855 -4.8624 -4.8624 -4.4220 -4.4220 0.3403 0.3403 0.6820 0.6820 1.0612 1.0612 1.2423 1.2423 2.0293 2.0293 2.5455 2.5455 2.6344 2.6344 3.3614 3.3614 3.7941 3.7941 4.0811 4.0811 4.2667 4.2667 4.4327 4.4327 5.3811 5.3811 6.7078 6.7078 7.9397 7.9397 8.4659 8.4659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2020-0.1843 ( 20555 PWs) bands (ev): -40.3138 -40.3138 -40.3130 -40.3130 -9.4390 -9.4390 -7.7948 -7.7948 -7.4935 -7.4935 -7.0269 -7.0269 -4.8078 -4.8078 -3.9774 -3.9774 -0.2284 -0.2284 0.1749 0.1749 0.6761 0.6761 1.5817 1.5817 1.7535 1.7535 2.0727 2.0727 2.5404 2.5404 3.3693 3.3693 3.5205 3.5205 3.6679 3.6679 4.2722 4.2722 4.8034 4.8034 7.0833 7.0833 7.8100 7.8100 8.3172 8.3172 8.6053 8.6053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4011 0.0245 ( 20531 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.4669 -9.4669 -7.6152 -7.6152 -7.5627 -7.5627 -6.9513 -6.9513 -5.2179 -5.2179 -3.8184 -3.8184 -0.6196 -0.6196 0.0622 0.0622 1.3637 1.3637 1.5528 1.5528 1.8754 1.8754 2.2767 2.2767 2.7420 2.7420 3.1405 3.1405 3.5807 3.5807 3.8814 3.8814 4.1982 4.1982 4.6423 4.6423 6.8124 6.8124 7.2054 7.2054 7.9208 7.9208 8.5313 8.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4011 0.2238 ( 20564 PWs) bands (ev): -40.3138 -40.3138 -40.3130 -40.3130 -9.3328 -9.3328 -7.7983 -7.7983 -7.5055 -7.5055 -6.9980 -6.9980 -5.3121 -5.3121 -4.0943 -4.0943 0.0649 0.0649 0.1736 0.1736 1.4501 1.4501 1.6658 1.6658 1.9770 1.9770 2.1294 2.1294 2.8349 2.8349 3.3192 3.3192 3.5424 3.5424 3.9036 3.9036 4.3724 4.3724 4.5358 4.5358 6.7631 6.7631 7.0599 7.0599 7.1826 7.1826 7.9607 7.9607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4011 0.4230 ( 20573 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.0118 -9.0118 -8.2221 -8.2221 -7.3687 -7.3687 -7.0808 -7.0808 -5.3137 -5.3137 -4.6203 -4.6203 0.4449 0.4449 1.0393 1.0393 1.3725 1.3725 1.5540 1.5540 2.1703 2.1703 2.6789 2.6789 3.1199 3.1199 3.4634 3.4634 3.8923 3.8923 4.2371 4.2371 4.4224 4.4224 4.6039 4.6039 5.0320 5.0320 6.7511 6.7511 6.8995 6.8995 7.0669 7.0669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4011-0.3740 ( 20546 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.0293 -9.0293 -8.1986 -8.1986 -7.3636 -7.3636 -7.0795 -7.0795 -5.2896 -5.2896 -4.6642 -4.6642 0.3715 0.3715 1.0107 1.0107 1.3467 1.3467 1.5989 1.5989 2.1195 2.1195 2.8149 2.8149 3.0138 3.0138 3.5380 3.5380 4.1030 4.1030 4.2753 4.2753 4.4252 4.4252 4.5319 4.5319 5.1197 5.1197 6.5364 6.5364 6.9894 6.9894 7.0537 7.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4011-0.1747 ( 20539 PWs) bands (ev): -40.3138 -40.3138 -40.3130 -40.3130 -9.3459 -9.3459 -7.7780 -7.7780 -7.5001 -7.5001 -6.9880 -6.9880 -5.2978 -5.2978 -4.1463 -4.1463 -0.0947 -0.0947 0.2175 0.2175 1.4823 1.4823 1.6573 1.6573 1.8556 1.8556 2.2246 2.2246 3.0241 3.0241 3.3534 3.3534 3.6141 3.6141 3.7661 3.7661 4.4552 4.4552 4.6584 4.6584 6.7592 6.7592 6.9446 6.9446 7.3728 7.3728 8.0417 8.0418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3952-0.0136 ( 20534 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.4627 -9.4627 -7.6604 -7.6604 -7.5817 -7.5817 -6.8599 -6.8599 -5.2671 -5.2671 -3.7767 -3.7767 -0.6174 -0.6174 -0.0495 -0.0495 1.3226 1.3226 1.5445 1.5445 1.9369 1.9369 2.3585 2.3585 2.7335 2.7335 3.1568 3.1568 3.5602 3.5602 3.8164 3.8164 4.1429 4.1429 4.8469 4.8469 6.7914 6.7914 7.2806 7.2806 7.9715 7.9715 8.5052 8.5053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3952 0.1856 ( 20553 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.3346 -9.3346 -7.7912 -7.7912 -7.5607 -7.5607 -6.9163 -6.9163 -5.3567 -5.3567 -4.0582 -4.0582 -0.0419 -0.0419 0.1600 0.1600 1.3815 1.3815 1.6852 1.6852 1.8595 1.8595 2.2065 2.2065 2.9587 2.9587 3.1233 3.1233 3.7468 3.7468 3.9371 3.9371 4.3956 4.3956 4.7712 4.7712 6.6599 6.6599 7.0390 7.0390 7.2994 7.2994 8.0208 8.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3952 0.3848 ( 20571 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.0159 -9.0159 -8.2104 -8.2104 -7.4138 -7.4138 -7.0404 -7.0404 -5.3256 -5.3256 -4.5880 -4.5880 0.3302 0.3302 1.0261 1.0261 1.3932 1.3932 1.5784 1.5784 2.1156 2.1156 2.4386 2.4386 3.0609 3.0609 3.7978 3.7978 3.9551 3.9551 4.2863 4.2863 4.5149 4.5149 4.7069 4.7069 5.0133 5.0133 6.5450 6.5450 7.0437 7.0437 7.1829 7.1829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3952-0.4121 ( 20574 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.0166 -9.0166 -8.2142 -8.2142 -7.4104 -7.4104 -7.0357 -7.0357 -5.3060 -5.3060 -4.6183 -4.6183 0.3175 0.3175 0.9648 0.9648 1.4027 1.4027 1.6535 1.6535 2.1423 2.1423 2.6688 2.6688 2.8032 2.8032 3.6254 3.6254 4.0545 4.0545 4.4182 4.4182 4.5043 4.5043 4.7595 4.7595 4.9640 4.9640 6.6755 6.6755 6.8017 6.8017 7.1415 7.1415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2611 0.2611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3952-0.2129 ( 20559 PWs) bands (ev): -40.3138 -40.3138 -40.3130 -40.3130 -9.3358 -9.3358 -7.8010 -7.8010 -7.5516 -7.5516 -6.9115 -6.9115 -5.3321 -5.3321 -4.0998 -4.0998 -0.0433 -0.0433 0.0974 0.0974 1.4628 1.4628 1.6439 1.6439 1.9035 1.9035 2.3781 2.3781 3.0307 3.0307 3.1357 3.1357 3.4616 3.4616 3.8535 3.8535 4.4933 4.4933 4.7514 4.7514 6.7507 6.7507 6.9881 6.9881 7.3573 7.3573 8.1195 8.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1962-0.0041 ( 20540 PWs) bands (ev): -40.3138 -40.3138 -40.3129 -40.3129 -9.5538 -9.5538 -7.6640 -7.6640 -7.5816 -7.5816 -6.8901 -6.8901 -4.7868 -4.7868 -3.5900 -3.5900 -0.7130 -0.7130 -0.2949 -0.2949 0.9150 0.9150 1.2341 1.2341 1.5028 1.5028 2.2474 2.2474 2.7556 2.7556 3.0291 3.0291 3.3708 3.3708 3.7312 3.7312 4.3097 4.3097 4.8997 4.8997 7.7565 7.7565 8.2408 8.2408 8.5276 8.5276 8.8867 8.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.9755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1962 0.1951 ( 20560 PWs) bands (ev): -40.3138 -40.3138 -40.3130 -40.3130 -9.4258 -9.4258 -7.8197 -7.8197 -7.5726 -7.5726 -6.9258 -6.9258 -4.8856 -4.8856 -3.8467 -3.8467 -0.3006 -0.3006 0.0565 0.0565 0.9831 0.9831 1.2440 1.2440 1.7421 1.7421 2.2761 2.2761 2.4261 2.4261 3.0465 3.0465 3.5879 3.5879 3.8001 3.8001 4.5190 4.5190 4.7707 4.7707 7.0298 7.0298 7.8789 7.8789 8.4291 8.4291 8.7889 8.7889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1962 0.3944 ( 20543 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.1020 -9.1020 -8.2874 -8.2874 -7.4172 -7.4172 -7.0277 -7.0277 -4.9084 -4.9084 -4.3091 -4.3091 0.0885 0.0885 0.8022 0.8022 1.0701 1.0701 1.4325 1.4325 1.9921 1.9921 2.2401 2.2401 2.4174 2.4174 3.5650 3.5650 3.9790 3.9790 4.0976 4.0976 4.1699 4.1699 4.5876 4.5876 5.3101 5.3101 6.9288 6.9288 8.0950 8.0950 8.5710 8.5710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1962-0.4026 ( 20557 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.1003 -9.1003 -8.2936 -8.2936 -7.3995 -7.3995 -7.0434 -7.0434 -4.8853 -4.8853 -4.3371 -4.3371 0.1098 0.1098 0.7520 0.7520 1.0089 1.0089 1.7667 1.7667 1.8997 1.8997 2.0413 2.0413 2.5425 2.5425 3.5684 3.5684 3.6924 3.6924 4.1817 4.1817 4.3653 4.3653 4.5403 4.5403 5.3396 5.3396 6.7886 6.7886 8.1974 8.1974 8.4312 8.4312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1962-0.2033 ( 20525 PWs) bands (ev): -40.3138 -40.3138 -40.3130 -40.3130 -9.4252 -9.4252 -7.8304 -7.8304 -7.5537 -7.5537 -6.9404 -6.9404 -4.8537 -4.8537 -3.8871 -3.8871 -0.1979 -0.1979 -0.1003 -0.1003 1.0733 1.0733 1.2031 1.2031 1.8313 1.8313 2.3550 2.3550 2.5477 2.5477 3.0273 3.0273 3.3902 3.3902 3.7444 3.7444 4.3497 4.3497 4.8668 4.8668 7.0714 7.0714 8.0311 8.0311 8.3172 8.3172 8.6009 8.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0058 0.0109 ( 20520 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.3783 -9.3783 -8.0375 -8.0375 -7.4811 -7.4811 -6.9402 -6.9402 -4.6336 -4.6336 -3.8026 -3.8026 -0.5010 -0.5010 0.0877 0.0877 0.6675 0.6675 0.8122 0.8122 1.7839 1.7839 2.7709 2.7709 3.0965 3.0965 3.3390 3.3390 3.4900 3.4900 3.8624 3.8624 3.9505 3.9505 4.2958 4.2958 6.1257 6.1257 7.6825 7.6825 8.2651 8.2651 9.3717 9.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0058 0.2101 ( 20555 PWs) bands (ev): -40.3137 -40.3137 -40.3131 -40.3131 -9.2484 -9.2484 -7.9492 -7.9492 -7.6975 -7.6975 -7.0115 -7.0115 -4.7441 -4.7441 -4.0418 -4.0418 -0.0566 -0.0566 0.4477 0.4477 0.6989 0.6989 1.2609 1.2609 1.9703 1.9703 2.5896 2.5896 2.9275 2.9275 3.0758 3.0758 3.2906 3.2906 3.7430 3.7430 4.3280 4.3280 4.5117 4.5117 6.1717 6.1717 7.2257 7.2257 7.5246 7.5246 8.5888 8.5888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0058 0.4094 ( 20545 PWs) bands (ev): -40.3136 -40.3136 -40.3131 -40.3131 -8.9283 -8.9283 -8.1535 -8.1535 -7.7291 -7.7291 -7.2062 -7.2062 -4.8290 -4.8290 -4.4215 -4.4215 0.3401 0.3401 0.6773 0.6773 1.7053 1.7053 1.8145 1.8145 2.2343 2.2343 2.3410 2.3410 2.7261 2.7261 3.0739 3.0739 3.2684 3.2684 3.8525 3.8525 4.3673 4.3673 4.8727 4.8727 5.4522 5.4522 6.4093 6.4093 6.6504 6.6504 7.0731 7.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0058-0.3876 ( 20560 PWs) bands (ev): -40.3136 -40.3136 -40.3131 -40.3131 -8.9385 -8.9385 -8.1400 -8.1400 -7.7156 -7.7156 -7.2204 -7.2204 -4.8170 -4.8170 -4.4396 -4.4396 0.3448 0.3448 0.6717 0.6717 1.4101 1.4101 2.1232 2.1232 2.2900 2.2900 2.3792 2.3792 2.7767 2.7767 2.9086 2.9086 3.1804 3.1804 3.9536 3.9536 4.5189 4.5189 4.7920 4.7920 5.5353 5.5353 6.3237 6.3237 6.6492 6.6492 7.0113 7.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0058-0.1884 ( 20543 PWs) bands (ev): -40.3137 -40.3137 -40.3131 -40.3131 -9.2560 -9.2560 -7.9378 -7.9378 -7.6849 -7.6849 -7.0234 -7.0234 -4.7310 -4.7310 -4.0667 -4.0667 -0.0432 -0.0432 0.3217 0.3217 0.6857 0.6857 1.4060 1.4060 1.9682 1.9682 2.6544 2.6544 2.8977 2.8977 3.0034 3.0034 3.2729 3.2729 3.8072 3.8072 4.2926 4.2926 4.6314 4.6314 6.2098 6.2098 7.2434 7.2434 7.4594 7.4594 8.4854 8.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2049 0.0204 ( 20529 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.3356 -9.3356 -7.9609 -7.9609 -7.4573 -7.4573 -7.0314 -7.0314 -4.8727 -4.8727 -4.0345 -4.0345 -0.4570 -0.4570 0.6954 0.6954 0.8831 0.8831 1.0578 1.0578 1.9104 1.9104 2.4708 2.4708 2.8644 2.8644 3.3690 3.3690 3.7310 3.7310 3.8999 3.8999 4.0369 4.0369 4.3173 4.3173 5.9925 5.9925 7.5877 7.5877 8.3909 8.3909 8.7317 8.7317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2049 0.2197 ( 20573 PWs) bands (ev): -40.3137 -40.3137 -40.3131 -40.3131 -9.2021 -9.2021 -7.8751 -7.8751 -7.6721 -7.6721 -7.0817 -7.0817 -4.9946 -4.9946 -4.2819 -4.2819 0.1697 0.1697 0.8613 0.8613 1.1454 1.1454 1.3810 1.3810 1.8871 1.8871 2.3688 2.3688 2.8371 2.8371 3.3231 3.3231 3.5888 3.5888 3.8200 3.8200 4.1374 4.1374 4.4230 4.4230 6.0150 6.0150 7.2540 7.2540 7.4447 7.4447 8.5007 8.5010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2049 0.4189 ( 20564 PWs) bands (ev): -40.3136 -40.3136 -40.3131 -40.3131 -8.8838 -8.8838 -8.1212 -8.1212 -7.6583 -7.6583 -7.2220 -7.2220 -5.1006 -5.1006 -4.6922 -4.6922 0.8344 0.8344 1.2152 1.2152 1.5257 1.5257 1.7371 1.7371 2.2289 2.2289 2.3859 2.3859 2.9595 2.9595 3.2566 3.2566 3.6087 3.6087 3.9815 3.9815 4.3769 4.3769 4.7103 4.7103 5.3802 5.3802 6.1552 6.1552 6.6108 6.6108 6.9493 6.9493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2049-0.3781 ( 20556 PWs) bands (ev): -40.3136 -40.3136 -40.3131 -40.3131 -8.9057 -8.9057 -8.0896 -8.0896 -7.6545 -7.6545 -7.2225 -7.2225 -5.0832 -5.0832 -4.7259 -4.7259 0.8266 0.8266 1.1240 1.1240 1.3424 1.3424 1.8595 1.8595 2.2446 2.2446 2.3840 2.3840 2.9109 2.9109 3.4101 3.4101 3.6739 3.6739 4.0027 4.0027 4.5033 4.5033 4.7665 4.7665 5.4519 5.4519 6.1980 6.1980 6.4409 6.4409 6.9187 6.9187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2049-0.1788 ( 20556 PWs) bands (ev): -40.3137 -40.3137 -40.3131 -40.3131 -9.2179 -9.2179 -7.8766 -7.8766 -7.6315 -7.6315 -7.0823 -7.0823 -4.9858 -4.9858 -4.3200 -4.3200 0.0703 0.0703 0.8253 0.8253 1.1258 1.1258 1.4485 1.4485 1.8695 1.8695 2.2384 2.2384 2.6848 2.6848 3.6037 3.6037 3.6698 3.6698 3.9825 3.9825 4.2309 4.2309 4.5247 4.5247 6.0980 6.0980 7.1927 7.1927 7.3886 7.3886 8.3971 8.3971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4040 0.0300 ( 20517 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.2541 -9.2541 -7.8609 -7.8609 -7.4385 -7.4385 -7.1077 -7.1077 -5.3014 -5.3014 -4.2745 -4.2745 -0.3759 -0.3759 0.9872 0.9872 1.3888 1.3888 1.5117 1.5117 2.0487 2.0487 2.6510 2.6510 3.0588 3.0588 3.1434 3.1434 3.5914 3.5914 4.0720 4.0720 4.4512 4.4512 4.7385 4.7385 5.6809 5.6809 6.8236 6.8236 7.1099 7.1099 7.5713 7.5713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4040 0.2292 ( 20553 PWs) bands (ev): -40.3137 -40.3137 -40.3131 -40.3131 -9.1235 -9.1235 -7.8196 -7.8196 -7.5689 -7.5689 -7.1414 -7.1414 -5.4421 -5.4421 -4.5536 -4.5536 0.2867 0.2867 1.3863 1.3863 1.4803 1.4803 1.5504 1.5504 1.9353 1.9353 2.5343 2.5343 3.2132 3.2132 3.3430 3.3430 3.8741 3.8741 4.1785 4.1785 4.3566 4.3566 4.5976 4.5976 5.6966 5.6966 6.7581 6.7581 7.0160 7.0160 7.3081 7.3081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4040 0.4284 ( 20578 PWs) bands (ev): -40.3136 -40.3136 -40.3131 -40.3131 -8.8135 -8.8135 -8.0623 -8.0623 -7.5341 -7.5341 -7.2206 -7.2206 -5.5439 -5.5439 -5.0431 -5.0431 1.0785 1.0785 1.2421 1.2421 1.8028 1.8028 2.2066 2.2066 2.2857 2.2857 2.7618 2.7618 3.3350 3.3350 3.8142 3.8142 4.1887 4.1887 4.3035 4.3035 4.4958 4.4958 4.6693 4.6693 5.1757 5.1757 5.8898 5.8898 6.5082 6.5082 6.6573 6.6573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4040-0.3685 ( 20561 PWs) bands (ev): -40.3136 -40.3136 -40.3131 -40.3131 -8.8303 -8.8303 -8.0418 -8.0418 -7.5264 -7.5264 -7.2208 -7.2208 -5.5262 -5.5262 -5.0753 -5.0753 0.9901 0.9901 1.2501 1.2501 1.7631 1.7631 2.1715 2.1715 2.2748 2.2748 2.8108 2.8108 3.3214 3.3214 4.1588 4.1588 4.1853 4.1853 4.2987 4.2987 4.4678 4.4678 4.6496 4.6496 5.2063 5.2063 6.0581 6.0581 6.1931 6.1931 6.7819 6.7819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4040-0.1693 ( 20541 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.1360 -9.1360 -7.8178 -7.8178 -7.5434 -7.5434 -7.1366 -7.1366 -5.4320 -5.4320 -4.5897 -4.5897 0.1990 0.1990 1.3959 1.3959 1.4605 1.4605 1.5938 1.5938 1.8170 1.8170 2.5491 2.5491 3.1862 3.1862 3.5608 3.5608 3.7922 3.7922 4.2812 4.2812 4.4355 4.4355 4.7114 4.7114 5.7696 5.7696 6.7176 6.7176 6.9716 6.9716 7.2803 7.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3923-0.0082 ( 20522 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.2496 -9.2496 -7.8840 -7.8840 -7.4804 -7.4804 -7.0238 -7.0238 -5.3466 -5.3466 -4.2407 -4.2407 -0.3721 -0.3721 0.9652 0.9652 1.0685 1.0685 1.7574 1.7574 2.1724 2.1724 2.5677 2.5677 3.0171 3.0171 3.2922 3.2922 3.5759 3.5759 4.0005 4.0005 4.3610 4.3610 4.8890 4.8890 5.7066 5.7066 6.7573 6.7573 7.1648 7.1648 7.6625 7.6625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3923 0.1910 ( 20554 PWs) bands (ev): -40.3137 -40.3137 -40.3131 -40.3131 -9.1252 -9.1252 -7.8365 -7.8365 -7.5929 -7.5929 -7.0700 -7.0700 -5.4841 -5.4841 -4.5286 -4.5286 0.2660 0.2660 1.1400 1.1400 1.4970 1.4970 1.6414 1.6414 1.8946 1.8946 2.4666 2.4666 3.1789 3.1789 3.5967 3.5967 3.9888 3.9888 4.0698 4.0698 4.3736 4.3736 4.8509 4.8509 5.7270 5.7270 6.6020 6.6020 7.0276 7.0276 7.3548 7.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3923 0.3903 ( 20572 PWs) bands (ev): -40.3136 -40.3136 -40.3131 -40.3131 -8.8177 -8.8177 -8.0511 -8.0511 -7.5714 -7.5714 -7.1837 -7.1837 -5.5583 -5.5583 -5.0235 -5.0235 1.0398 1.0398 1.2176 1.2176 1.7687 1.7687 2.1454 2.1454 2.2211 2.2211 2.5976 2.5976 3.5498 3.5498 3.9217 3.9217 4.1762 4.1762 4.3981 4.3981 4.5773 4.5773 4.8556 4.8556 5.0779 5.0779 5.9665 5.9665 6.2640 6.2640 6.7009 6.7010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3923-0.4067 ( 20574 PWs) bands (ev): -40.3136 -40.3136 -40.3131 -40.3131 -8.8171 -8.8171 -8.0541 -8.0541 -7.5684 -7.5684 -7.1831 -7.1831 -5.5540 -5.5540 -5.0322 -5.0322 1.0196 1.0196 1.2799 1.2799 1.6423 1.6423 2.1251 2.1251 2.2825 2.2825 2.9620 2.9620 3.2225 3.2225 3.9086 3.9086 4.1549 4.1549 4.4731 4.4731 4.6286 4.6286 4.7165 4.7165 5.0841 5.0841 6.0625 6.0625 6.3484 6.3484 6.5343 6.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3923-0.2074 ( 20569 PWs) bands (ev): -40.3137 -40.3137 -40.3131 -40.3131 -9.1255 -9.1255 -7.8196 -7.8196 -7.6154 -7.6154 -7.0655 -7.0655 -5.4710 -5.4710 -4.5469 -4.5469 0.2447 0.2447 1.0774 1.0774 1.5015 1.5015 1.7717 1.7717 1.9869 1.9869 2.5136 2.5136 3.1747 3.1747 3.4835 3.4835 3.8550 3.8550 4.1442 4.1442 4.3140 4.3140 4.8142 4.8142 5.7677 5.7677 6.6433 6.6433 7.1109 7.1109 7.2975 7.2975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1933 0.0013 ( 20538 PWs) bands (ev): -40.3137 -40.3137 -40.3130 -40.3130 -9.3295 -9.3295 -7.9919 -7.9919 -7.4868 -7.4868 -6.9528 -6.9528 -4.9351 -4.9351 -3.9719 -3.9719 -0.4531 -0.4531 0.3963 0.3963 0.8447 0.8447 1.2939 1.2939 2.0524 2.0524 2.4303 2.4303 2.7909 2.7909 3.4265 3.4265 3.6397 3.6397 3.8260 3.8260 4.0601 4.0601 4.5071 4.5071 6.0133 6.0133 7.6242 7.6242 8.3577 8.3577 8.8219 8.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1933 0.2006 ( 20540 PWs) bands (ev): -40.3137 -40.3137 -40.3131 -40.3131 -9.2047 -9.2047 -7.9118 -7.9118 -7.6671 -7.6671 -7.0146 -7.0146 -5.0518 -5.0518 -4.2334 -4.2334 0.0954 0.0954 0.6326 0.6326 1.2533 1.2533 1.3563 1.3563 1.9938 1.9938 2.2128 2.2128 2.6367 2.6367 3.3789 3.3789 3.8057 3.8057 4.0022 4.0022 4.3374 4.3374 4.5359 4.5359 6.0436 6.0436 7.1880 7.1880 7.4562 7.4562 8.5175 8.5175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1933 0.3998 ( 20566 PWs) bands (ev): -40.3136 -40.3136 -40.3131 -40.3131 -8.8901 -8.8901 -8.1035 -8.1035 -7.6987 -7.6987 -7.1862 -7.1862 -5.1209 -5.1209 -4.6554 -4.6554 0.6894 0.6894 1.1426 1.1426 1.5772 1.5772 1.7815 1.7815 2.0748 2.0748 2.2067 2.2067 3.0727 3.0727 3.3588 3.3588 3.8242 3.8242 3.9864 3.9864 4.4771 4.4771 4.8216 4.8216 5.3487 5.3487 6.2641 6.2641 6.5880 6.5880 7.0209 7.0209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1933-0.3971 ( 20558 PWs) bands (ev): -40.3136 -40.3136 -40.3131 -40.3131 -8.8870 -8.8870 -8.1122 -8.1122 -7.6792 -7.6792 -7.2058 -7.2058 -5.1138 -5.1138 -4.6603 -4.6603 0.6948 0.6948 1.2069 1.2069 1.5398 1.5398 1.7015 1.7015 2.0542 2.0542 2.6007 2.6007 2.8512 2.8512 3.3188 3.3188 3.5831 3.5831 4.1495 4.1495 4.5641 4.5641 4.7631 4.7631 5.2882 5.2882 6.2973 6.2973 6.5433 6.5433 6.9533 6.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1933-0.1979 ( 20552 PWs) bands (ev): -40.3137 -40.3137 -40.3131 -40.3131 -9.2032 -9.2032 -7.8922 -7.8922 -7.6836 -7.6836 -7.0299 -7.0299 -5.0344 -5.0344 -4.2471 -4.2471 0.1434 0.1434 0.5187 0.5187 1.1946 1.1946 1.5991 1.5991 2.0417 2.0417 2.3629 2.3629 2.6420 2.6420 3.2856 3.2856 3.5106 3.5106 3.9772 3.9772 4.2580 4.2580 4.5927 4.5927 6.0413 6.0413 7.1936 7.1936 7.4803 7.4803 8.4515 8.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9498 ev ! total energy = -146.55081594 Ry Harris-Foulkes estimate = -146.55081594 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -7.99980675 Ry hartree contribution = 17.25246668 Ry xc contribution = -46.67193271 Ry ewald contribution = -109.13149737 Ry smearing contrib. (-TS) = -0.00004579 Ry convergence has been achieved in 11 iterations Writing output data file LiAsSe2.save init_run : 14.47s CPU 26.64s WALL ( 1 calls) electrons : 308.88s CPU 315.82s WALL ( 1 calls) Called by init_run: wfcinit : 12.20s CPU 14.01s WALL ( 1 calls) potinit : 0.62s CPU 1.96s WALL ( 1 calls) Called by electrons: c_bands : 265.46s CPU 270.19s WALL ( 11 calls) sum_band : 41.52s CPU 42.13s WALL ( 11 calls) v_of_rho : 0.44s CPU 1.35s WALL ( 12 calls) v_h : 0.05s CPU 0.09s WALL ( 12 calls) v_xc : 0.38s CPU 0.87s WALL ( 12 calls) newd : 0.94s CPU 1.23s WALL ( 12 calls) mix_rho : 0.35s CPU 1.39s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.87s CPU 1.18s WALL ( 1449 calls) cegterg : 256.96s CPU 261.33s WALL ( 693 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.50s WALL ( 693 calls) addusdens : 0.44s CPU 0.45s WALL ( 11 calls) Called by *egterg: h_psi : 184.90s CPU 186.94s WALL ( 2654 calls) s_psi : 7.98s CPU 8.08s WALL ( 2654 calls) g_psi : 0.63s CPU 0.61s WALL ( 1898 calls) cdiaghg : 24.55s CPU 24.43s WALL ( 2591 calls) cegterg:over : 19.13s CPU 18.52s WALL ( 1898 calls) cegterg:upda : 7.37s CPU 8.10s WALL ( 1898 calls) cegterg:last : 3.86s CPU 4.13s WALL ( 693 calls) Called by h_psi: h_psi:vloc : 162.64s CPU 163.73s WALL ( 2654 calls) h_psi:vnl : 21.42s CPU 22.16s WALL ( 2654 calls) add_vuspsi : 6.94s CPU 7.93s WALL ( 2654 calls) General routines calbec : 19.58s CPU 19.03s WALL ( 3347 calls) fft : 0.55s CPU 1.40s WALL ( 224 calls) fftw : 181.36s CPU 182.09s WALL ( 408840 calls) Parallel routines fft_scatter : 86.18s CPU 86.86s WALL ( 409064 calls) PWSCF : 5m44.01s CPU 6m45.66s WALL This run was terminated on: 17:12:11 28Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=