Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:11: 1 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 100 100 27 4563 4563 646 Max 101 101 28 4566 4566 648 Sum 3625 3625 985 164323 164323 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 = 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)= 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: /users/gautes/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: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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. # 3 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 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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E 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: 164323 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 1162, 48) NL pseudopotentials 0.99 Mb ( 581, 112) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4563) G-vector shells 0.03 Mb ( 4422) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.40 Mb ( 1162, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 112, 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 7.6 secs per-process dynamical memory: 75.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 21.5 secs total energy = -153.99163348 Ry Harris-Foulkes estimate = -154.29418407 Ry estimated scf accuracy < 0.41216161 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.4 total cpu time spent up to now is 40.1 secs total energy = -153.91626226 Ry Harris-Foulkes estimate = -154.44916363 Ry estimated scf accuracy < 1.38401399 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.8 total cpu time spent up to now is 55.5 secs total energy = -154.19240282 Ry Harris-Foulkes estimate = -154.21152526 Ry estimated scf accuracy < 0.05533184 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 2.2 total cpu time spent up to now is 68.6 secs total energy = -154.19704044 Ry Harris-Foulkes estimate = -154.19990353 Ry estimated scf accuracy < 0.00799229 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 3.3 total cpu time spent up to now is 82.8 secs total energy = -154.19854476 Ry Harris-Foulkes estimate = -154.19859120 Ry estimated scf accuracy < 0.00017088 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 3.3 total cpu time spent up to now is 99.0 secs total energy = -154.19858596 Ry Harris-Foulkes estimate = -154.19860076 Ry estimated scf accuracy < 0.00003512 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 113.3 secs total energy = -154.19859322 Ry Harris-Foulkes estimate = -154.19859475 Ry estimated scf accuracy < 0.00000315 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 127.9 secs total energy = -154.19859399 Ry Harris-Foulkes estimate = -154.19859403 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 2.5 total cpu time spent up to now is 143.5 secs total energy = -154.19859403 Ry Harris-Foulkes estimate = -154.19859403 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-11, avg # of iterations = 2.4 total cpu time spent up to now is 158.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20519 PWs) bands (ev): -40.3005 -40.3005 -40.2995 -40.2995 -9.7272 -9.7272 -7.6908 -7.6908 -7.4049 -7.4049 -6.9387 -6.9387 -4.3128 -4.3128 -3.3076 -3.3076 -0.8881 -0.8881 -0.5897 -0.5897 -0.1448 -0.1448 1.2308 1.2308 1.2715 1.2715 1.7106 1.7106 2.8686 2.8686 3.0820 3.0820 3.3833 3.3833 3.9389 3.9389 4.5927 4.5927 4.9332 4.9332 7.8948 7.8948 8.2468 8.2468 8.3995 8.3995 9.2966 9.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6122 0.6122 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): -40.3004 -40.3004 -40.2995 -40.2995 -9.5976 -9.5976 -7.9334 -7.9334 -7.3488 -7.3488 -6.9510 -6.9510 -4.4000 -4.4000 -3.5579 -3.5579 -0.5381 -0.5381 -0.3926 -0.3926 0.1464 0.1464 1.0555 1.0555 1.1357 1.1357 2.2923 2.2923 2.9100 2.9100 3.1844 3.1844 3.4417 3.4417 3.7737 3.7737 4.4214 4.4214 4.7129 4.7129 7.0737 7.0737 8.1162 8.1162 8.5148 8.5148 9.5097 9.5097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.2677 -9.2677 -8.4396 -8.4396 -7.2233 -7.2233 -6.9954 -6.9954 -4.4540 -4.4540 -3.9738 -3.9738 -0.2540 -0.2540 0.1189 0.1189 0.4964 0.4964 0.7095 0.7095 1.6528 1.6528 2.8064 2.8064 3.1555 3.1555 3.4822 3.4822 3.5227 3.5227 3.7351 3.7351 4.1553 4.1553 4.3459 4.3459 5.3906 5.3906 7.0570 7.0570 8.4557 8.4557 9.0401 9.0401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3005 -40.3005 -40.2995 -40.2995 -9.6747 -9.6747 -7.6856 -7.6856 -7.4192 -7.4192 -6.9444 -6.9444 -4.6259 -4.6259 -3.4045 -3.4045 -0.8414 -0.8414 -0.6731 -0.6731 0.5532 0.5532 1.1777 1.1777 1.6816 1.6816 1.9027 1.9027 2.7787 2.7787 2.9542 2.9542 3.2288 3.2288 3.9168 3.9168 4.4709 4.4709 4.8025 4.8025 7.9763 7.9763 8.3166 8.3166 8.5080 8.5080 8.9365 8.9365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2088 ( 20490 PWs) bands (ev): -40.3004 -40.3004 -40.2995 -40.2995 -9.5413 -9.5413 -7.9168 -7.9168 -7.3684 -7.3684 -6.9675 -6.9675 -4.6975 -4.6975 -3.6702 -3.6702 -0.5924 -0.5924 -0.2036 -0.2036 0.7217 0.7217 0.9859 0.9859 1.7211 1.7211 2.2100 2.2100 2.7906 2.7906 3.0959 3.0959 3.3388 3.3388 3.7279 3.7279 4.4082 4.4082 4.6290 4.6290 7.0516 7.0516 8.1323 8.1323 8.5454 8.5454 8.8991 8.8991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.2118 -9.2118 -8.4009 -8.4009 -7.2551 -7.2551 -7.0134 -7.0134 -4.7209 -4.7209 -4.1278 -4.1278 -0.2967 -0.2967 0.4105 0.4105 0.7311 0.7311 1.3097 1.3097 1.8205 1.8205 2.4260 2.4260 3.0062 3.0062 3.2557 3.2557 3.7601 3.7601 3.9366 3.9366 4.2354 4.2354 4.3673 4.3673 5.3065 5.3065 7.0462 7.0462 8.3104 8.3104 8.6759 8.6759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.2235 -9.2235 -8.3823 -8.3823 -7.2588 -7.2588 -7.0090 -7.0090 -4.7242 -4.7242 -4.1333 -4.1333 -0.3291 -0.3291 0.4571 0.4571 0.6750 0.6750 1.1816 1.1816 1.9393 1.9393 2.6415 2.6415 2.7601 2.7601 3.3109 3.3109 3.7992 3.7992 4.0538 4.0538 4.1183 4.1183 4.4309 4.4309 5.3387 5.3387 7.0223 7.0223 8.3384 8.3384 8.6545 8.6545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2995 -40.2995 -9.5495 -9.5495 -7.8957 -7.8957 -7.3737 -7.3737 -6.9606 -6.9606 -4.7098 -4.7098 -3.6748 -3.6748 -0.6424 -0.6424 -0.2021 -0.2021 0.6422 0.6422 1.0338 1.0338 1.7661 1.7661 2.2001 2.2001 2.6963 2.6963 3.1011 3.1011 3.5139 3.5139 3.7542 3.7542 4.3388 4.3388 4.8241 4.8241 7.0114 7.0114 8.1719 8.1719 8.4477 8.4477 8.9139 8.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3982 0.0191 ( 20520 PWs) bands (ev): -40.3005 -40.3005 -40.2995 -40.2995 -9.5798 -9.5798 -7.7209 -7.7209 -7.4669 -7.4669 -6.8488 -6.8488 -5.1225 -5.1225 -3.5265 -3.5265 -0.7502 -0.7502 -0.6172 -0.6172 1.1921 1.1921 1.5092 1.5092 1.7414 1.7414 2.4371 2.4371 2.7158 2.7158 2.9814 2.9814 3.3288 3.3288 3.9890 3.9890 4.2790 4.2790 4.5720 4.5720 6.8582 6.8582 7.4329 7.4329 8.3703 8.3703 8.6258 8.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2995 -40.2995 -9.4482 -9.4482 -7.8857 -7.8857 -7.4496 -7.4496 -6.8989 -6.8989 -5.1753 -5.1753 -3.8188 -3.8188 -0.5477 -0.5477 -0.0632 -0.0632 1.0224 1.0224 1.6675 1.6675 1.9321 1.9321 2.4569 2.4569 2.7092 2.7092 3.2554 3.2554 3.3851 3.3851 3.8211 3.8211 4.3165 4.3165 4.6620 4.6620 6.7650 6.7650 6.9981 6.9981 7.4296 7.4296 8.6493 8.6493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.1239 -9.1239 -8.3157 -8.3157 -7.3419 -7.3419 -7.0089 -7.0089 -5.1163 -5.1163 -4.3423 -4.3423 -0.2541 -0.2541 0.4715 0.4715 1.3456 1.3456 1.8214 1.8214 2.2180 2.2180 2.4334 2.4334 2.9024 2.9024 3.2469 3.2469 3.8153 3.8153 4.2069 4.2069 4.5014 4.5014 4.7260 4.7260 4.9971 4.9971 6.7557 6.7557 7.0421 7.0421 7.2739 7.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3982-0.3794 ( 20552 PWs) bands (ev): -40.3004 -40.3004 -40.2996 -40.2996 -9.1323 -9.1323 -8.3022 -8.3022 -7.3373 -7.3373 -7.0153 -7.0153 -5.1154 -5.1154 -4.3475 -4.3475 -0.2723 -0.2723 0.4957 0.4957 1.2696 1.2696 1.7455 1.7455 2.2845 2.2845 2.5811 2.5811 2.7561 2.7561 3.3717 3.3717 3.8360 3.8360 4.2155 4.2155 4.4837 4.4837 4.6617 4.6617 5.0849 5.0849 6.6365 6.6365 7.1710 7.1710 7.2653 7.2653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2995 -40.2995 -9.4541 -9.4541 -7.8707 -7.8707 -7.4487 -7.4487 -6.9004 -6.9004 -5.1812 -5.1812 -3.8229 -3.8229 -0.5705 -0.5705 -0.0724 -0.0724 1.0327 1.0327 1.5843 1.5843 1.9633 1.9633 2.4669 2.4669 2.6463 2.6463 3.3159 3.3159 3.5284 3.5284 3.8595 3.8595 4.2446 4.2446 4.7341 4.7341 6.7175 6.7175 7.0136 7.0136 7.4409 7.4409 8.6647 8.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2995 -40.2995 -9.6211 -9.6211 -7.6648 -7.6648 -7.5994 -7.5994 -6.9356 -6.9356 -4.4566 -4.4566 -3.5144 -3.5144 -0.7750 -0.7750 -0.2872 -0.2872 0.2513 0.2513 1.0818 1.0818 1.2993 1.2993 2.1116 2.1116 2.8649 2.8649 3.1915 3.1915 3.3709 3.3709 3.7854 3.7854 4.3989 4.3989 4.7210 4.7210 7.7125 7.7125 8.1803 8.1803 8.7417 8.7417 9.0537 9.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.4886 -9.4886 -7.8661 -7.8661 -7.5734 -7.5734 -6.9626 -6.9626 -4.5632 -4.5632 -3.7488 -3.7488 -0.3500 -0.3500 0.0373 0.0373 0.4024 0.4024 0.9786 0.9786 1.6449 1.6449 2.1040 2.1040 2.7685 2.7685 3.1435 3.1435 3.5120 3.5120 3.6539 3.6539 4.2423 4.2423 4.7460 4.7460 7.0980 7.0980 7.8432 7.8432 8.5840 8.5840 9.0687 9.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2996 -40.2996 -9.1606 -9.1606 -8.3568 -8.3568 -7.4101 -7.4101 -7.0559 -7.0559 -4.6328 -4.6328 -4.1634 -4.1634 0.0513 0.0513 0.5010 0.5010 0.7184 0.7184 1.1456 1.1456 1.7912 1.7912 2.6321 2.6321 2.7964 2.7964 3.1519 3.1519 3.4220 3.4220 4.0144 4.0144 4.1550 4.1550 4.5289 4.5289 5.4369 5.4369 6.9303 6.9303 8.0777 8.0777 8.7465 8.7465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2996 -40.2996 -9.1715 -9.1715 -8.3422 -8.3422 -7.3950 -7.3950 -7.0696 -7.0696 -4.6083 -4.6083 -4.2010 -4.2010 0.0576 0.0576 0.4667 0.4667 0.5981 0.5981 1.3026 1.3026 1.7810 1.7810 2.5411 2.5411 3.0001 3.0001 3.1316 3.1316 3.2882 3.2882 4.0450 4.0450 4.2414 4.2414 4.5825 4.5825 5.4921 5.4921 6.7583 6.7583 8.1425 8.1425 8.7154 8.7154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.4966 -9.4966 -7.8512 -7.8512 -7.5601 -7.5601 -6.9740 -6.9740 -4.5387 -4.5387 -3.7974 -3.7974 -0.3161 -0.3161 -0.1398 -0.1398 0.4574 0.4574 0.9531 0.9531 1.8390 1.8390 2.1106 2.1106 2.8468 2.8468 3.0008 3.0008 3.4798 3.4798 3.8200 3.8200 4.0865 4.0865 4.8878 4.8878 7.1197 7.1197 7.9554 7.9554 8.4054 8.4054 9.0568 9.0568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 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): -40.3004 -40.3004 -40.2995 -40.2995 -9.5728 -9.5728 -7.6069 -7.6069 -7.5794 -7.5794 -7.0276 -7.0276 -4.7280 -4.7280 -3.6910 -3.6910 -0.7248 -0.7248 0.0276 0.0276 0.5468 0.5468 1.3365 1.3365 1.7154 1.7154 1.9813 1.9813 2.6865 2.6865 3.0292 3.0292 3.4169 3.4169 3.8510 3.8510 4.3638 4.3638 4.5613 4.5613 7.6006 7.6006 8.2954 8.2954 8.4471 8.4471 8.7983 8.7983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.4367 -9.4367 -7.8430 -7.8430 -7.5143 -7.5143 -7.0511 -7.0511 -4.8314 -4.8314 -3.9382 -3.9382 -0.0746 -0.0746 0.1258 0.1258 0.7396 0.7396 1.4696 1.4696 1.6785 1.6785 2.0709 2.0709 2.6651 2.6651 3.1820 3.1820 3.3644 3.3644 3.7649 3.7649 4.1065 4.1065 4.6376 4.6376 7.1035 7.1035 7.7080 7.7080 8.3644 8.3644 8.6547 8.6547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2996 -40.2996 -9.1096 -9.1096 -8.3180 -8.3180 -7.3674 -7.3674 -7.1072 -7.1072 -4.8977 -4.8977 -4.3903 -4.3903 0.4208 0.4208 0.7315 0.7315 1.0482 1.0482 1.2141 1.2141 1.9615 1.9615 2.3694 2.3694 2.8799 2.8799 3.3985 3.3985 3.4941 3.4941 3.9950 3.9950 4.1996 4.1996 4.3908 4.3908 5.3199 5.3199 6.8788 6.8788 7.8979 7.8979 8.3838 8.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2996 -40.2996 -9.1317 -9.1317 -8.2858 -8.2858 -7.3649 -7.3649 -7.1048 -7.1048 -4.8753 -4.8753 -4.4359 -4.4359 0.3282 0.3282 0.6695 0.6695 1.0498 1.0498 1.2309 1.2309 2.0224 2.0224 2.5357 2.5357 2.6234 2.6234 3.3507 3.3507 3.7830 3.7830 4.0696 4.0696 4.2575 4.2575 4.4210 4.4210 5.3740 5.3740 6.6881 6.6881 7.9193 7.9193 8.4389 8.4389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.4526 -9.4526 -7.8096 -7.8096 -7.5102 -7.5102 -7.0466 -7.0466 -4.8190 -4.8190 -3.9926 -3.9926 -0.2399 -0.2399 0.1648 0.1648 0.6636 0.6636 1.5720 1.5720 1.7427 1.7427 2.0629 2.0629 2.5306 2.5306 3.3581 3.3581 3.5106 3.5106 3.6578 3.6578 4.2606 4.2606 4.7907 4.7907 7.0737 7.0737 7.7894 7.7894 8.2924 8.2924 8.5830 8.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2995 -40.2995 -9.4803 -9.4803 -7.6312 -7.6312 -7.5799 -7.5799 -6.9709 -6.9709 -5.2265 -5.2265 -3.8351 -3.8351 -0.6300 -0.6300 0.0518 0.0518 1.3546 1.3546 1.5405 1.5405 1.8633 1.8633 2.2654 2.2654 2.7316 2.7316 3.1308 3.1308 3.5694 3.5694 3.8724 3.8724 4.1875 4.1875 4.6302 4.6302 6.7996 6.7996 7.1875 7.1875 7.9011 7.9011 8.5123 8.5123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.3464 -9.3464 -7.8137 -7.8137 -7.5229 -7.5229 -7.0176 -7.0176 -5.3225 -5.3225 -4.1100 -4.1100 0.0561 0.0561 0.1622 0.1622 1.4405 1.4405 1.6516 1.6516 1.9654 1.9654 2.1201 2.1201 2.8247 2.8247 3.3067 3.3067 3.5333 3.5333 3.8942 3.8942 4.3613 4.3613 4.5244 4.5244 6.7509 6.7509 7.0462 7.0462 7.1657 7.1657 7.9397 7.9397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2997 -40.2997 -9.0255 -9.0255 -8.2365 -8.2365 -7.3868 -7.3868 -7.1001 -7.1001 -5.3264 -5.3264 -4.6347 -4.6347 0.4342 0.4342 1.0293 1.0293 1.3583 1.3583 1.5416 1.5416 2.1626 2.1626 2.6695 2.6695 3.1082 3.1082 3.4523 3.4523 3.8805 3.8805 4.2274 4.2274 4.4124 4.4124 4.5926 4.5926 5.0238 5.0238 6.7353 6.7353 6.8796 6.8796 7.0469 7.0469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4011-0.3740 ( 20546 PWs) bands (ev): -40.3003 -40.3003 -40.2996 -40.2996 -9.0431 -9.0431 -8.2130 -8.2130 -7.3817 -7.3817 -7.0988 -7.0988 -5.3022 -5.3022 -4.6788 -4.6788 0.3603 0.3603 1.0020 1.0020 1.3325 1.3325 1.5847 1.5847 2.1122 2.1122 2.8045 2.8045 3.0048 3.0048 3.5262 3.5262 4.0916 4.0916 4.2649 4.2649 4.4147 4.4147 4.5217 4.5217 5.1104 5.1104 6.5159 6.5159 6.9693 6.9693 7.0362 7.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.3595 -9.3595 -7.7934 -7.7934 -7.5175 -7.5175 -7.0075 -7.0075 -5.3080 -5.3080 -4.1623 -4.1623 -0.1055 -0.1055 0.2085 0.2085 1.4706 1.4706 1.6444 1.6444 1.8432 1.8432 2.2156 2.2156 3.0148 3.0148 3.3422 3.3422 3.6040 3.6040 3.7566 3.7566 4.4436 4.4436 4.6463 4.6463 6.7443 6.7443 6.9315 6.9315 7.3553 7.3553 8.0166 8.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2995 -40.2995 -9.4761 -9.4761 -7.6766 -7.6766 -7.5987 -7.5987 -6.8800 -6.8800 -5.2748 -5.2748 -3.7937 -3.7937 -0.6278 -0.6278 -0.0607 -0.0607 1.3138 1.3138 1.5350 1.5350 1.9238 1.9238 2.3453 2.3453 2.7232 2.7232 3.1472 3.1472 3.5501 3.5501 3.8073 3.8073 4.1325 4.1325 4.8337 4.8337 6.7745 6.7745 7.2659 7.2659 7.9509 7.9509 8.4880 8.4880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.3482 -9.3482 -7.8066 -7.8066 -7.5781 -7.5781 -6.9362 -6.9362 -5.3666 -5.3666 -4.0742 -4.0742 -0.0513 -0.0513 0.1486 0.1486 1.3720 1.3720 1.6728 1.6728 1.8485 1.8485 2.1954 2.1954 2.9475 2.9475 3.1136 3.1136 3.7373 3.7373 3.9270 3.9270 4.3840 4.3840 4.7588 4.7588 6.6436 6.6436 7.0256 7.0256 7.2855 7.2855 7.9978 7.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2997 -40.2997 -9.0297 -9.0297 -8.2248 -8.2248 -7.4318 -7.4318 -7.0598 -7.0598 -5.3382 -5.3382 -4.6026 -4.6026 0.3192 0.3192 1.0162 1.0162 1.3810 1.3810 1.5653 1.5653 2.1060 2.1060 2.4294 2.4294 3.0501 3.0501 3.7867 3.7867 3.9437 3.9437 4.2767 4.2767 4.5039 4.5039 4.6960 4.6960 5.0037 5.0037 6.5275 6.5275 7.0250 7.0250 7.1616 7.1616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3952-0.4121 ( 20574 PWs) bands (ev): -40.3003 -40.3003 -40.2997 -40.2997 -9.0304 -9.0304 -8.2285 -8.2285 -7.4286 -7.4286 -7.0550 -7.0550 -5.3182 -5.3182 -4.6330 -4.6330 0.3062 0.3062 0.9561 0.9561 1.3882 1.3882 1.6412 1.6412 2.1342 2.1342 2.6579 2.6579 2.7939 2.7939 3.6135 3.6135 4.0424 4.0424 4.4072 4.4072 4.4935 4.4935 4.7476 4.7476 4.9562 4.9562 6.6574 6.6574 6.7845 6.7845 7.1199 7.1199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2258 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3952-0.2129 ( 20559 PWs) bands (ev): -40.3004 -40.3004 -40.2996 -40.2996 -9.3493 -9.3493 -7.8164 -7.8164 -7.5692 -7.5692 -6.9314 -6.9314 -5.3415 -5.3415 -4.1160 -4.1160 -0.0544 -0.0544 0.0881 0.0881 1.4529 1.4529 1.6321 1.6321 1.8902 1.8902 2.3685 2.3685 3.0192 3.0192 3.1259 3.1259 3.4518 3.4518 3.8438 3.8438 4.4819 4.4819 4.7387 4.7387 6.7353 6.7353 6.9753 6.9753 7.3422 7.3422 8.0914 8.0914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.5673 -9.5673 -7.6793 -7.6793 -7.5983 -7.5983 -6.9100 -6.9100 -4.7956 -4.7956 -3.6064 -3.6064 -0.7242 -0.7242 -0.3079 -0.3079 0.9061 0.9061 1.2249 1.2249 1.4926 1.4926 2.2354 2.2354 2.7458 2.7458 3.0187 3.0187 3.3605 3.3605 3.7211 3.7211 4.2981 4.2981 4.8858 4.8858 7.7402 7.7402 8.2258 8.2258 8.5069 8.5069 8.8671 8.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9809 0.9809 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.4394 -9.4394 -7.8344 -7.8344 -7.5896 -7.5896 -6.9456 -6.9456 -4.8962 -4.8962 -3.8621 -3.8621 -0.3121 -0.3121 0.0445 0.0445 0.9737 0.9737 1.2332 1.2332 1.7335 1.7335 2.2635 2.2635 2.4166 2.4166 3.0376 3.0376 3.5768 3.5768 3.7898 3.7898 4.5064 4.5064 4.7575 4.7575 7.0184 7.0184 7.8617 7.8617 8.4052 8.4052 8.7652 8.7652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2997 -40.2997 -9.1158 -9.1158 -8.3017 -8.3017 -7.4349 -7.4349 -7.0470 -7.0470 -4.9211 -4.9211 -4.3232 -4.3232 0.0765 0.0765 0.7905 0.7905 1.0586 1.0586 1.4216 1.4216 1.9827 1.9827 2.2285 2.2285 2.4106 2.4106 3.5526 3.5526 3.9680 3.9680 4.0864 4.0864 4.1599 4.1599 4.5762 4.5762 5.3020 5.3020 6.9092 6.9092 8.0734 8.0734 8.5463 8.5463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2996 -40.2996 -9.1141 -9.1141 -8.3078 -8.3078 -7.4173 -7.4173 -7.0626 -7.0626 -4.8977 -4.8977 -4.3514 -4.3514 0.0973 0.0973 0.7426 0.7426 0.9951 0.9951 1.7566 1.7566 1.8904 1.8904 2.0320 2.0320 2.5327 2.5327 3.5556 3.5556 3.6808 3.6808 4.1711 4.1711 4.3550 4.3550 4.5281 4.5281 5.3327 5.3327 6.7690 6.7690 8.1761 8.1761 8.4085 8.4085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3004 -40.3004 -40.2996 -40.2996 -9.4388 -9.4388 -7.8451 -7.8451 -7.5708 -7.5708 -6.9601 -6.9601 -4.8639 -4.8639 -3.9027 -3.9027 -0.2109 -0.2109 -0.1105 -0.1105 1.0646 1.0646 1.1919 1.1919 1.8211 1.8211 2.3434 2.3434 2.5380 2.5380 3.0166 3.0166 3.3797 3.3797 3.7344 3.7344 4.3379 4.3379 4.8535 4.8535 7.0618 7.0618 8.0103 8.0103 8.2908 8.2908 8.5774 8.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 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): -40.3003 -40.3003 -40.2996 -40.2996 -9.3917 -9.3917 -8.0537 -8.0537 -7.4967 -7.4967 -6.9599 -6.9599 -4.6437 -4.6437 -3.8181 -3.8181 -0.5110 -0.5110 0.0757 0.0757 0.6545 0.6545 0.8023 0.8023 1.7772 1.7772 2.7611 2.7611 3.0875 3.0875 3.3236 3.3236 3.4780 3.4780 3.8509 3.8509 3.9385 3.9385 4.2844 4.2844 6.1145 6.1145 7.6576 7.6576 8.2567 8.2567 9.3396 9.3396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2997 -40.2997 -9.2619 -9.2619 -7.9657 -7.9657 -7.7127 -7.7127 -7.0310 -7.0310 -4.7559 -4.7559 -4.0569 -4.0569 -0.0676 -0.0676 0.4381 0.4381 0.6863 0.6863 1.2478 1.2478 1.9650 1.9650 2.5780 2.5780 2.9183 2.9183 3.0649 3.0649 3.2788 3.2788 3.7322 3.7322 4.3158 4.3158 4.4989 4.4989 6.1595 6.1595 7.2167 7.2167 7.5003 7.5003 8.5586 8.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3002 -40.3002 -40.2997 -40.2997 -8.9421 -8.9421 -8.1678 -8.1678 -7.7464 -7.7464 -7.2249 -7.2249 -4.8428 -4.8428 -4.4361 -4.4361 0.3284 0.3284 0.6651 0.6651 1.6986 1.6986 1.8006 1.8006 2.2234 2.2234 2.3251 2.3251 2.7170 2.7170 3.0656 3.0656 3.2593 3.2593 3.8455 3.8455 4.3588 4.3588 4.8601 4.8601 5.4396 5.4396 6.3983 6.3983 6.6330 6.6330 7.0538 7.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 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): -40.3002 -40.3002 -40.2997 -40.2997 -8.9524 -8.9524 -8.1543 -8.1543 -7.7329 -7.7329 -7.2392 -7.2392 -4.8307 -4.8307 -4.4543 -4.4543 0.3329 0.3329 0.6599 0.6599 1.3991 1.3991 2.1124 2.1124 2.2780 2.2780 2.3680 2.3680 2.7663 2.7663 2.8995 2.8995 3.1710 3.1710 3.9451 3.9451 4.5102 4.5102 4.7802 4.7802 5.5241 5.5241 6.3024 6.3024 6.6433 6.6433 6.9908 6.9908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2997 -40.2997 -9.2696 -9.2696 -7.9542 -7.9542 -7.7000 -7.7000 -7.0428 -7.0428 -4.7426 -4.7426 -4.0819 -4.0819 -0.0538 -0.0538 0.3109 0.3109 0.6735 0.6735 1.3926 1.3926 1.9641 1.9641 2.6443 2.6443 2.8876 2.8876 2.9905 2.9905 3.2612 3.2612 3.7971 3.7971 4.2800 4.2800 4.6185 4.6185 6.1971 6.1971 7.2361 7.2361 7.4335 7.4335 8.4582 8.4582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2996 -40.2996 -9.3490 -9.3490 -7.9773 -7.9773 -7.4729 -7.4729 -7.0511 -7.0511 -4.8832 -4.8832 -4.0502 -4.0502 -0.4667 -0.4667 0.6832 0.6832 0.8739 0.8739 1.0442 1.0442 1.9037 1.9037 2.4613 2.4613 2.8525 2.8525 3.3585 3.3585 3.7198 3.7198 3.8880 3.8880 4.0249 4.0249 4.3043 4.3043 5.9806 5.9806 7.5609 7.5609 8.3751 8.3751 8.7135 8.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2997 -40.2997 -9.2156 -9.2156 -7.8920 -7.8920 -7.6870 -7.6870 -7.1012 -7.1012 -5.0066 -5.0066 -4.2972 -4.2972 0.1600 0.1600 0.8505 0.8505 1.1319 1.1319 1.3693 1.3693 1.8793 1.8793 2.3583 2.3583 2.8286 2.8286 3.3115 3.3115 3.5788 3.5788 3.8094 3.8094 4.1253 4.1253 4.4105 4.4105 6.0030 6.0030 7.2429 7.2429 7.4192 7.4192 8.4691 8.4691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3002 -40.3002 -40.2997 -40.2997 -8.8976 -8.8976 -8.1357 -8.1357 -7.6755 -7.6755 -7.2408 -7.2408 -5.1146 -5.1146 -4.7070 -4.7070 0.8220 0.8220 1.2024 1.2024 1.5148 1.5148 1.7289 1.7289 2.2151 2.2151 2.3751 2.3751 2.9492 2.9492 3.2460 3.2460 3.5996 3.5996 3.9746 3.9746 4.3682 4.3682 4.6982 4.6982 5.3687 5.3687 6.1446 6.1446 6.5932 6.5932 6.9273 6.9273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3002 -40.3002 -40.2997 -40.2997 -8.9195 -8.9195 -8.1040 -8.1040 -7.6716 -7.6716 -7.2413 -7.2413 -5.0973 -5.0973 -4.7407 -4.7407 0.8148 0.8148 1.1122 1.1122 1.3298 1.3298 1.8482 1.8482 2.2380 2.2380 2.3724 2.3724 2.8991 2.8991 3.3995 3.3995 3.6631 3.6631 3.9945 3.9945 4.4938 4.4938 4.7539 4.7539 5.4435 5.4435 6.1751 6.1751 6.4358 6.4358 6.8960 6.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2997 -40.2997 -9.2315 -9.2315 -7.8935 -7.8935 -7.6463 -7.6463 -7.1017 -7.1017 -4.9979 -4.9979 -4.3354 -4.3354 0.0609 0.0609 0.8139 0.8139 1.1128 1.1128 1.4363 1.4363 1.8625 1.8625 2.2288 2.2288 2.6753 2.6753 3.5927 3.5927 3.6601 3.6601 3.9699 3.9699 4.2172 4.2172 4.5124 4.5124 6.0852 6.0852 7.1812 7.1812 7.3643 7.3643 8.3692 8.3692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2996 -40.2996 -9.2675 -9.2675 -7.8777 -7.8777 -7.4546 -7.4546 -7.1273 -7.1273 -5.3115 -5.3115 -4.2909 -4.2909 -0.3849 -0.3849 0.9786 0.9786 1.3773 1.3773 1.4985 1.4985 2.0379 2.0379 2.6390 2.6390 3.0482 3.0482 3.1346 3.1346 3.5809 3.5809 4.0637 4.0637 4.4376 4.4376 4.7250 4.7250 5.6670 5.6670 6.8075 6.8075 7.0921 7.0921 7.5422 7.5422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2997 -40.2997 -9.1370 -9.1370 -7.8365 -7.8365 -7.5844 -7.5844 -7.1610 -7.1610 -5.4540 -5.4540 -4.5694 -4.5694 0.2784 0.2784 1.3739 1.3739 1.4685 1.4685 1.5395 1.5395 1.9259 1.9259 2.5208 2.5208 3.2052 3.2052 3.3317 3.3317 3.8644 3.8644 4.1693 4.1693 4.3438 4.3438 4.5847 4.5847 5.6835 5.6835 6.7418 6.7418 6.9981 6.9981 7.2932 7.2932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3002 -40.3002 -40.2997 -40.2997 -8.8273 -8.8273 -8.0771 -8.0771 -7.5512 -7.5512 -7.2396 -7.2396 -5.5581 -5.5581 -5.0582 -5.0582 1.0665 1.0665 1.2310 1.2310 1.7906 1.7906 2.1964 2.1964 2.2746 2.2746 2.7493 2.7493 3.3246 3.3246 3.8037 3.8037 4.1766 4.1766 4.2934 4.2934 4.4861 4.4861 4.6598 4.6598 5.1688 5.1688 5.8736 5.8736 6.4932 6.4932 6.6310 6.6310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3002 -40.3002 -40.2997 -40.2997 -8.8441 -8.8441 -8.0565 -8.0565 -7.5434 -7.5434 -7.2397 -7.2397 -5.5403 -5.5403 -5.0904 -5.0904 0.9790 0.9790 1.2381 1.2381 1.7505 1.7505 2.1627 2.1627 2.2627 2.2627 2.7993 2.7993 3.3122 3.3122 4.1471 4.1471 4.1754 4.1754 4.2870 4.2870 4.4567 4.4567 4.6370 4.6370 5.1999 5.1999 6.0386 6.0386 6.1780 6.1780 6.7588 6.7588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2997 -40.2997 -9.1496 -9.1496 -7.8347 -7.8347 -7.5588 -7.5588 -7.1561 -7.1561 -5.4438 -5.4438 -4.6056 -4.6056 0.1904 0.1904 1.3834 1.3834 1.4496 1.4496 1.5823 1.5823 1.8070 1.8070 2.5367 2.5367 3.1785 3.1785 3.5501 3.5501 3.7827 3.7827 4.2700 4.2700 4.4220 4.4220 4.6975 4.6975 5.7559 5.7559 6.6992 6.6992 6.9557 6.9557 7.2589 7.2589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2996 -40.2996 -9.2630 -9.2630 -7.9007 -7.9007 -7.4968 -7.4968 -7.0435 -7.0435 -5.3563 -5.3563 -4.2572 -4.2572 -0.3811 -0.3811 0.9560 0.9560 1.0564 1.0564 1.7466 1.7466 2.1601 2.1601 2.5556 2.5556 3.0078 3.0078 3.2824 3.2824 3.5655 3.5655 3.9923 3.9923 4.3479 4.3479 4.8752 4.8752 5.6913 5.6913 6.7394 6.7394 7.1485 7.1485 7.6333 7.6333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9911 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): -40.3003 -40.3003 -40.2997 -40.2997 -9.1387 -9.1387 -7.8535 -7.8535 -7.6085 -7.6085 -7.0895 -7.0895 -5.4957 -5.4957 -4.5445 -4.5445 0.2581 0.2581 1.1263 1.1263 1.4880 1.4880 1.6301 1.6301 1.8835 1.8835 2.4538 2.4538 3.1726 3.1726 3.5835 3.5835 3.9791 3.9791 4.0595 4.0595 4.3609 4.3609 4.8373 4.8373 5.7132 5.7132 6.5857 6.5857 7.0119 7.0119 7.3355 7.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3923 0.3903 ( 20572 PWs) bands (ev): -40.3002 -40.3002 -40.2997 -40.2997 -8.8315 -8.8315 -8.0659 -8.0659 -7.5885 -7.5885 -7.2026 -7.2026 -5.5725 -5.5725 -5.0387 -5.0387 1.0283 1.0283 1.2061 1.2061 1.7573 1.7573 2.1359 2.1359 2.2098 2.2098 2.5854 2.5854 3.5372 3.5372 3.9133 3.9133 4.1641 4.1641 4.3875 4.3875 4.5654 4.5654 4.8435 4.8435 5.0728 5.0728 5.9510 5.9510 6.2498 6.2498 6.6724 6.6724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 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): -40.3002 -40.3002 -40.2997 -40.2997 -8.8309 -8.8309 -8.0689 -8.0689 -7.5857 -7.5857 -7.2020 -7.2020 -5.5678 -5.5678 -5.0476 -5.0476 1.0077 1.0077 1.2686 1.2686 1.6307 1.6307 2.1155 2.1155 2.2711 2.2711 2.9507 2.9507 3.2110 3.2110 3.8992 3.8992 4.1419 4.1419 4.4623 4.4623 4.6180 4.6180 4.7038 4.7038 5.0778 5.0778 6.0456 6.0456 6.3326 6.3326 6.5141 6.5141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3923-0.2074 ( 20569 PWs) bands (ev): -40.3003 -40.3003 -40.2997 -40.2997 -9.1390 -9.1390 -7.8366 -7.8366 -7.6311 -7.6311 -7.0849 -7.0849 -5.4823 -5.4823 -4.5630 -4.5630 0.2364 0.2364 1.0641 1.0641 1.4915 1.4915 1.7610 1.7610 1.9760 1.9760 2.5016 2.5016 3.1660 3.1660 3.4723 3.4723 3.8448 3.8448 4.1343 4.1343 4.3021 4.3021 4.8004 4.8004 5.7524 5.7524 6.6259 6.6259 7.0928 7.0928 7.2848 7.2848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2996 -40.2996 -9.3429 -9.3429 -8.0083 -8.0083 -7.5028 -7.5028 -6.9725 -6.9725 -4.9449 -4.9449 -3.9880 -3.9880 -0.4627 -0.4627 0.3833 0.3833 0.8353 0.8353 1.2815 1.2815 2.0468 2.0468 2.4181 2.4181 2.7807 2.7807 3.4150 3.4150 3.6297 3.6297 3.8150 3.8150 4.0465 4.0465 4.4941 4.4941 6.0001 6.0001 7.5983 7.5983 8.3439 8.3439 8.7946 8.7946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2997 -40.2997 -9.2183 -9.2183 -7.9286 -7.9286 -7.6823 -7.6823 -7.0341 -7.0341 -5.0636 -5.0636 -4.2489 -4.2489 0.0862 0.0862 0.6204 0.6204 1.2413 1.2413 1.3444 1.3444 1.9863 1.9863 2.2023 2.2023 2.6285 2.6285 3.3685 3.3685 3.7928 3.7928 3.9910 3.9910 4.3252 4.3252 4.5226 4.5226 6.0307 6.0307 7.1776 7.1776 7.4316 7.4316 8.4852 8.4852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3002 -40.3002 -40.2997 -40.2997 -8.9038 -8.9038 -8.1180 -8.1180 -7.7159 -7.7159 -7.2049 -7.2049 -5.1349 -5.1349 -4.6703 -4.6703 0.6779 0.6779 1.1302 1.1302 1.5670 1.5670 1.7698 1.7698 2.0649 2.0649 2.1962 2.1962 3.0601 3.0601 3.3501 3.3501 3.8126 3.8126 3.9781 3.9781 4.4677 4.4677 4.8099 4.8099 5.3377 5.3377 6.2506 6.2506 6.5737 6.5737 6.9977 6.9977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3002 -40.3002 -40.2997 -40.2997 -8.9008 -8.9008 -8.1267 -8.1267 -7.6965 -7.6965 -7.2246 -7.2246 -5.1275 -5.1275 -4.6754 -4.6754 0.6825 0.6825 1.1950 1.1950 1.5309 1.5309 1.6900 1.6900 2.0415 2.0415 2.5936 2.5936 2.8389 2.8389 3.3087 3.3087 3.5713 3.5713 4.1399 4.1399 4.5550 4.5550 4.7516 4.7516 5.2784 5.2784 6.2775 6.2775 6.5351 6.5351 6.9313 6.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -40.3003 -40.3003 -40.2997 -40.2997 -9.2168 -9.2168 -7.9090 -7.9090 -7.6988 -7.6988 -7.0494 -7.0494 -5.0458 -5.0458 -4.2628 -4.2628 0.1342 0.1342 0.5062 0.5062 1.1824 1.1824 1.5871 1.5871 2.0350 2.0350 2.3535 2.3535 2.6324 2.6324 3.2756 3.2756 3.4969 3.4969 3.9675 3.9675 4.2461 4.2461 4.5795 4.5795 6.0278 6.0278 7.1832 7.1832 7.4534 7.4534 8.4233 8.4233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.9394 ev ! total energy = -154.19859404 Ry Harris-Foulkes estimate = -154.19859404 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.26912746 Ry hartree contribution = 17.16532821 Ry xc contribution = -55.96325542 Ry ewald contribution = -109.13149737 Ry smearing contrib. (-TS) = -0.00004199 Ry convergence has been achieved in 10 iterations Writing output data file LiAsSe2.save init_run : 6.35s CPU 6.49s WALL ( 1 calls) electrons : 149.52s CPU 150.79s WALL ( 1 calls) Called by init_run: wfcinit : 5.96s CPU 6.06s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 128.64s CPU 129.76s WALL ( 10 calls) sum_band : 20.37s CPU 20.49s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 0.34s CPU 0.36s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.86s WALL ( 1323 calls) cegterg : 122.91s CPU 123.69s WALL ( 630 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.43s WALL ( 630 calls) addusdens : 0.34s CPU 0.36s WALL ( 10 calls) Called by *egterg: h_psi : 93.38s CPU 93.98s WALL ( 2361 calls) s_psi : 3.46s CPU 3.57s WALL ( 2361 calls) g_psi : 0.36s CPU 0.36s WALL ( 1668 calls) cdiaghg : 10.60s CPU 10.81s WALL ( 2298 calls) cegterg:over : 5.34s CPU 5.38s WALL ( 1668 calls) cegterg:upda : 5.47s CPU 5.54s WALL ( 1668 calls) cegterg:last : 1.96s CPU 1.93s WALL ( 630 calls) cdiaghg:chol : 0.78s CPU 0.66s WALL ( 2298 calls) cdiaghg:inve : 0.30s CPU 0.37s WALL ( 2298 calls) cdiaghg:para : 0.57s CPU 0.61s WALL ( 4596 calls) Called by h_psi: h_psi:vloc : 84.64s CPU 85.21s WALL ( 2361 calls) h_psi:vnl : 8.06s CPU 8.10s WALL ( 2361 calls) add_vuspsi : 3.68s CPU 3.61s WALL ( 2361 calls) General routines calbec : 5.90s CPU 6.08s WALL ( 2991 calls) fft : 0.10s CPU 0.10s WALL ( 205 calls) fftw : 95.62s CPU 96.02s WALL ( 390256 calls) Parallel routines fft_scatter : 31.20s CPU 31.49s WALL ( 390461 calls) PWSCF : 2m45.05s CPU 2m49.57s WALL This run was terminated on: 13:13:50 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=