Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:25:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 37 10 2674 1976 286 Max 47 38 11 2681 2004 294 Sum 3331 2735 757 192683 143395 20817 bravais-lattice index = 14 lattice parameter (alat) = 12.0491 a.u. unit-cell volume = 3403.1462 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 12.049075 celldm(2)= 1.297032 celldm(3)= 1.547969 celldm(4)= 0.066274 celldm(5)= 0.214965 celldm(6)= 0.117756 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.152733 1.288008 0.000000 ) a(3) = ( 0.332759 0.063850 1.510431 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.118581 -0.215295 ) b(2) = ( 0.000000 0.776393 -0.032820 ) b(3) = ( 0.000000 0.000000 0.662063 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Se 6.00 78.96000 Se( 1.00) Al 3.00 26.98150 Al( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2206875), wk = 0.0333333 k( 3) = ( 0.0000000 0.1940982 -0.0082050), wk = 0.0333333 k( 4) = ( 0.0000000 0.1940982 0.2124825), wk = 0.0333333 k( 5) = ( 0.0000000 0.1940982 -0.2288926), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3881964 0.0164101), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3881964 0.2370976), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0237162 -0.0430590), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0237162 0.1776286), wk = 0.0333333 k( 10) = ( 0.2000000 -0.0237162 -0.2637465), wk = 0.0333333 k( 11) = ( 0.2000000 0.1703820 -0.0512640), wk = 0.0333333 k( 12) = ( 0.2000000 0.1703820 0.1694235), wk = 0.0333333 k( 13) = ( 0.2000000 0.1703820 -0.2719515), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4119126 -0.0266489), wk = 0.0333333 k( 15) = ( 0.2000000 -0.4119126 0.1940386), wk = 0.0333333 k( 16) = ( 0.2000000 -0.4119126 -0.2473364), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2178144 -0.0348539), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2178144 0.1858336), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2178144 -0.2555415), wk = 0.0333333 k( 20) = ( 0.4000000 -0.0474323 -0.0861179), wk = 0.0333333 k( 21) = ( 0.4000000 -0.0474323 0.1345696), wk = 0.0333333 k( 22) = ( 0.4000000 -0.0474323 -0.3068054), wk = 0.0333333 k( 23) = ( 0.4000000 0.1466659 -0.0943229), wk = 0.0333333 k( 24) = ( 0.4000000 0.1466659 0.1263646), wk = 0.0333333 k( 25) = ( 0.4000000 0.1466659 -0.3150105), wk = 0.0333333 k( 26) = ( 0.4000000 -0.4356287 -0.0697079), wk = 0.0333333 k( 27) = ( 0.4000000 -0.4356287 0.1509797), wk = 0.0333333 k( 28) = ( 0.4000000 -0.4356287 -0.2903954), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2415305 -0.0779129), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2415305 0.1427746), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2415305 -0.2986004), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0333333 k( 10) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0333333 k( 11) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0333333 k( 13) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 15) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2500000 0.3333333), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0333333 k( 22) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0333333 k( 23) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0333333 k( 24) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0333333 k( 25) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0333333 k( 26) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 27) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0333333 k( 28) = ( 0.4000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2500000 0.3333333), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2500000 -0.3333333), wk = 0.0333333 Dense grid: 192683 G-vectors FFT dimensions: ( 60, 75, 90) Smooth grid: 143395 G-vectors FFT dimensions: ( 54, 72, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 518, 140) NL pseudopotentials 2.26 Mb ( 259, 572) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 2675) G-vector shells 0.02 Mb ( 2632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.43 Mb ( 518, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 2.44 Mb ( 572, 2, 140) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 115.99523, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 17.4 secs per-process dynamical memory: 10.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 64.1 secs total energy = -534.79311723 Ry Harris-Foulkes estimate = -536.89501793 Ry estimated scf accuracy < 2.61446917 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 5.0 total cpu time spent up to now is 124.3 secs total energy = -531.89056715 Ry Harris-Foulkes estimate = -541.33706219 Ry estimated scf accuracy < 41.76577063 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 3.0 total cpu time spent up to now is 174.2 secs total energy = -535.62811312 Ry Harris-Foulkes estimate = -537.08882153 Ry estimated scf accuracy < 5.47659062 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 4.2 total cpu time spent up to now is 215.5 secs total energy = -536.22958617 Ry Harris-Foulkes estimate = -536.42762581 Ry estimated scf accuracy < 1.06564835 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-04, avg # of iterations = 1.9 total cpu time spent up to now is 251.1 secs total energy = -536.26105206 Ry Harris-Foulkes estimate = -536.30555712 Ry estimated scf accuracy < 0.27736566 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 3.4 total cpu time spent up to now is 290.3 secs total energy = -536.24304368 Ry Harris-Foulkes estimate = -536.29132374 Ry estimated scf accuracy < 0.35600456 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.1 total cpu time spent up to now is 323.9 secs total energy = -536.27358685 Ry Harris-Foulkes estimate = -536.30409881 Ry estimated scf accuracy < 1.09873621 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 356.1 secs total energy = -536.27178075 Ry Harris-Foulkes estimate = -536.29853441 Ry estimated scf accuracy < 0.62727233 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 388.7 secs total energy = -536.26221131 Ry Harris-Foulkes estimate = -536.27563334 Ry estimated scf accuracy < 0.44721215 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 421.1 secs total energy = -536.25316706 Ry Harris-Foulkes estimate = -536.26463347 Ry estimated scf accuracy < 0.16324607 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 454.9 secs total energy = -536.25750835 Ry Harris-Foulkes estimate = -536.25899843 Ry estimated scf accuracy < 0.02842960 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 6.9 total cpu time spent up to now is 498.7 secs total energy = -536.25629420 Ry Harris-Foulkes estimate = -536.25786130 Ry estimated scf accuracy < 0.00571693 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-06, avg # of iterations = 4.9 total cpu time spent up to now is 543.9 secs total energy = -536.25693931 Ry Harris-Foulkes estimate = -536.25757376 Ry estimated scf accuracy < 0.01968343 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 574.2 secs total energy = -536.25713096 Ry Harris-Foulkes estimate = -536.25723589 Ry estimated scf accuracy < 0.00056732 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 609.6 secs total energy = -536.25717874 Ry Harris-Foulkes estimate = -536.25723312 Ry estimated scf accuracy < 0.00187762 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-07, avg # of iterations = 1.0 total cpu time spent up to now is 640.4 secs total energy = -536.25719287 Ry Harris-Foulkes estimate = -536.25719981 Ry estimated scf accuracy < 0.00018710 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 675.2 secs total energy = -536.25719559 Ry Harris-Foulkes estimate = -536.25719684 Ry estimated scf accuracy < 0.00000555 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 2.1 total cpu time spent up to now is 740.5 secs total energy = -536.25719604 Ry Harris-Foulkes estimate = -536.25719646 Ry estimated scf accuracy < 0.00000364 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 774.4 secs total energy = -536.25719624 Ry Harris-Foulkes estimate = -536.25719633 Ry estimated scf accuracy < 0.00000149 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 1.0 total cpu time spent up to now is 837.8 secs total energy = -536.25719627 Ry Harris-Foulkes estimate = -536.25719629 Ry estimated scf accuracy < 0.00000030 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 1.0 total cpu time spent up to now is 872.0 secs total energy = -536.25719628 Ry Harris-Foulkes estimate = -536.25719629 Ry estimated scf accuracy < 0.00000005 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-11, avg # of iterations = 2.3 total cpu time spent up to now is 952.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17905 PWs) bands (ev): -21.8483 -21.8483 -17.5039 -17.5039 -14.8040 -14.8040 -14.5457 -14.5457 -14.4537 -14.4537 -13.2293 -13.2293 -12.7172 -12.7172 -12.6546 -12.6546 -12.2692 -12.2692 -11.9642 -11.9642 -11.8929 -11.8929 -11.7418 -11.7418 -11.4270 -11.4270 -11.1002 -11.1002 -11.0058 -11.0058 -10.6937 -10.6937 -6.7616 -6.7616 -6.6071 -6.6071 -6.4808 -6.4808 -5.6144 -5.6144 -5.4202 -5.4202 -4.7564 -4.7564 -3.4697 -3.4697 -3.1783 -3.1783 -2.6912 -2.6912 -2.4756 -2.4756 -2.4367 -2.4367 -2.2576 -2.2576 -2.0283 -2.0283 -1.8167 -1.8167 -1.6486 -1.6486 -1.5754 -1.5754 -1.4547 -1.4547 -1.4046 -1.4046 -1.3594 -1.3594 -1.2780 -1.2780 -1.1534 -1.1534 -1.1292 -1.1292 -0.7747 -0.7747 -0.6559 -0.6559 -0.4507 -0.4507 -0.3771 -0.3771 -0.2071 -0.2071 -0.1592 -0.1592 -0.0912 -0.0912 0.0184 0.0184 0.1112 0.1112 0.1769 0.1769 0.2434 0.2434 0.3895 0.3895 0.5173 0.5173 0.6293 0.6293 0.6789 0.6789 0.7824 0.7824 1.0051 1.0051 1.0123 1.0123 1.3984 1.3984 1.5993 1.5993 1.6548 1.6548 1.8654 1.8654 3.1522 3.1522 3.4129 3.4129 3.5921 3.5921 6.7221 6.7221 7.1522 7.1522 7.7710 7.7710 7.8732 7.8732 8.1074 8.1074 8.2449 8.2449 8.4410 8.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1312 0.1312 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2207 ( 17906 PWs) bands (ev): -21.8483 -21.8483 -17.5039 -17.5039 -14.8041 -14.8041 -14.5460 -14.5460 -14.4536 -14.4536 -13.2303 -13.2303 -12.7260 -12.7259 -12.6457 -12.6455 -12.2703 -12.2703 -11.9578 -11.9578 -11.8927 -11.8926 -11.7432 -11.7432 -11.4228 -11.4227 -11.1060 -11.1060 -11.0105 -11.0105 -10.6911 -10.6910 -6.7617 -6.7611 -6.6081 -6.6070 -6.4829 -6.4820 -5.6149 -5.6145 -5.4192 -5.4188 -4.7586 -4.7581 -3.4334 -3.4315 -3.2164 -3.2132 -2.7171 -2.7133 -2.5104 -2.5054 -2.4269 -2.4221 -2.2487 -2.2446 -1.9578 -1.9466 -1.8608 -1.8455 -1.6695 -1.6640 -1.5611 -1.5467 -1.4921 -1.4715 -1.4014 -1.3964 -1.3534 -1.3374 -1.2438 -1.2302 -1.1884 -1.1820 -1.1042 -1.1008 -0.8060 -0.7921 -0.5738 -0.5574 -0.4896 -0.4821 -0.4134 -0.4095 -0.2330 -0.2234 -0.1681 -0.1608 -0.0957 -0.0841 0.0032 0.0067 0.1423 0.1522 0.2022 0.2103 0.2654 0.2765 0.3463 0.3634 0.5040 0.5068 0.6024 0.6080 0.6896 0.7066 0.7358 0.7540 0.9825 0.9877 1.0129 1.0201 1.3904 1.3938 1.5855 1.5935 1.6466 1.6581 1.8661 1.8769 3.1581 3.1624 3.4217 3.4266 3.5939 3.5953 6.8987 6.9014 7.1285 7.1311 7.6703 7.6756 7.8895 7.8903 8.0487 8.0546 8.1442 8.1517 8.3958 8.4002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2946 0.1884 0.0047 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1941-0.0082 ( 17911 PWs) bands (ev): -21.8483 -21.8483 -17.5036 -17.5036 -14.8041 -14.8039 -14.5644 -14.5637 -14.4365 -14.4360 -13.2295 -13.2295 -12.7150 -12.7149 -12.6533 -12.6532 -12.2737 -12.2736 -11.9683 -11.9683 -11.8860 -11.8859 -11.7436 -11.7436 -11.4241 -11.4240 -11.1023 -11.1022 -11.0052 -11.0052 -10.6940 -10.6940 -6.7632 -6.7605 -6.6070 -6.6041 -6.4801 -6.4800 -5.6177 -5.6157 -5.4235 -5.4210 -4.7500 -4.7471 -3.4621 -3.4604 -3.1885 -3.1843 -2.7628 -2.7459 -2.5304 -2.5229 -2.3587 -2.3444 -2.1910 -2.1815 -2.0247 -2.0088 -1.9209 -1.9096 -1.6741 -1.6384 -1.5677 -1.5489 -1.5029 -1.4890 -1.4023 -1.3738 -1.3566 -1.3463 -1.2689 -1.2586 -1.1945 -1.1736 -1.0868 -1.0782 -0.7343 -0.7297 -0.6693 -0.6610 -0.4858 -0.4754 -0.3669 -0.3566 -0.2677 -0.2516 -0.1715 -0.1580 -0.0439 -0.0282 0.0142 0.0352 0.1096 0.1349 0.1870 0.2083 0.2893 0.3153 0.3864 0.3981 0.4804 0.4958 0.5651 0.5942 0.6190 0.6451 0.7644 0.7804 0.9779 0.9853 1.1094 1.1133 1.3615 1.3689 1.5909 1.5950 1.6503 1.6549 1.8539 1.8597 3.1387 3.1498 3.4043 3.4177 3.5735 3.5893 6.8817 6.8833 7.1822 7.1847 7.7141 7.7166 7.8823 7.8857 8.0631 8.0675 8.2436 8.2462 8.3034 8.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2186 0.1715 0.0035 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1941 0.2125 ( 17906 PWs) bands (ev): -21.8483 -21.8483 -17.5036 -17.5036 -14.8041 -14.8039 -14.5646 -14.5639 -14.4364 -14.4359 -13.2303 -13.2302 -12.7223 -12.7222 -12.6470 -12.6470 -12.2737 -12.2736 -11.9624 -11.9623 -11.8845 -11.8844 -11.7451 -11.7451 -11.4198 -11.4198 -11.1082 -11.1081 -11.0105 -11.0105 -10.6913 -10.6912 -6.7630 -6.7609 -6.6072 -6.6056 -6.4823 -6.4815 -5.6181 -5.6159 -5.4228 -5.4200 -4.7481 -4.7449 -3.4337 -3.4313 -3.2159 -3.2134 -2.7759 -2.7667 -2.5585 -2.5499 -2.3664 -2.3516 -2.1884 -2.1823 -1.9909 -1.9734 -1.9088 -1.8816 -1.6846 -1.6575 -1.5530 -1.5280 -1.4850 -1.4758 -1.3830 -1.3753 -1.3228 -1.3081 -1.2525 -1.2407 -1.2122 -1.2008 -1.1041 -1.0921 -0.7763 -0.7673 -0.6328 -0.6209 -0.4855 -0.4712 -0.3759 -0.3702 -0.2700 -0.2526 -0.1971 -0.1843 -0.0284 -0.0185 0.0103 0.0173 0.1290 0.1441 0.2216 0.2390 0.3005 0.3173 0.3399 0.3686 0.4750 0.4907 0.5552 0.5776 0.6387 0.6574 0.7204 0.7382 0.9799 0.9824 1.0931 1.1007 1.3640 1.3709 1.5833 1.5960 1.6448 1.6619 1.8635 1.8840 3.1422 3.1569 3.4112 3.4262 3.5741 3.5896 6.9136 6.9163 7.3186 7.3222 7.6789 7.6827 7.8863 7.8868 8.0101 8.0170 8.1142 8.1207 8.3050 8.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3296 0.1616 0.0053 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1941-0.2289 ( 17879 PWs) bands (ev): -21.8483 -21.8483 -17.5036 -17.5036 -14.8041 -14.8039 -14.5645 -14.5639 -14.4365 -14.4360 -13.2298 -13.2298 -12.7200 -12.7199 -12.6518 -12.6517 -12.2702 -12.2702 -11.9657 -11.9656 -11.8823 -11.8823 -11.7450 -11.7450 -11.4201 -11.4199 -11.1081 -11.1080 -11.0105 -11.0104 -10.6916 -10.6916 -6.7633 -6.7604 -6.6079 -6.6043 -6.4826 -6.4817 -5.6180 -5.6162 -5.4229 -5.4206 -4.7451 -4.7418 -3.4753 -3.4727 -3.1797 -3.1770 -2.7537 -2.7410 -2.5440 -2.5365 -2.3732 -2.3596 -2.1779 -2.1674 -2.0495 -2.0365 -1.9038 -1.8845 -1.6736 -1.6479 -1.5344 -1.5311 -1.4864 -1.4549 -1.4333 -1.4264 -1.3467 -1.3251 -1.2424 -1.2347 -1.1671 -1.1538 -1.1072 -1.0965 -0.7642 -0.7438 -0.6217 -0.6063 -0.4870 -0.4763 -0.4130 -0.4030 -0.2306 -0.2182 -0.2028 -0.1915 -0.0616 -0.0298 0.0292 0.0524 0.1407 0.1733 0.2189 0.2323 0.3057 0.3149 0.3387 0.3427 0.4617 0.4791 0.5346 0.5661 0.6343 0.6520 0.7364 0.7453 0.9510 0.9620 1.1173 1.1226 1.3701 1.3754 1.5849 1.5906 1.6528 1.6614 1.8722 1.8740 3.1368 3.1477 3.4136 3.4276 3.5760 3.5932 7.0395 7.0432 7.1757 7.1801 7.6192 7.6252 7.8573 7.8608 8.0360 8.0414 8.1827 8.1885 8.2912 8.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3038 0.2229 0.0029 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3882 0.0164 ( 17914 PWs) bands (ev): -21.8483 -21.8483 -17.5033 -17.5033 -14.8039 -14.8039 -14.5784 -14.5784 -14.4227 -14.4227 -13.2297 -13.2297 -12.7126 -12.7126 -12.6517 -12.6517 -12.2781 -12.2781 -11.9720 -11.9720 -11.8794 -11.8794 -11.7454 -11.7454 -11.4211 -11.4211 -11.1043 -11.1043 -11.0047 -11.0047 -10.6944 -10.6944 -6.7621 -6.7621 -6.6040 -6.6040 -6.4793 -6.4793 -5.6191 -5.6191 -5.4241 -5.4241 -4.7408 -4.7408 -3.4524 -3.4524 -3.1951 -3.1951 -2.8053 -2.8053 -2.5488 -2.5488 -2.3086 -2.3086 -2.1103 -2.1103 -2.0266 -2.0266 -1.9234 -1.9234 -1.7198 -1.7198 -1.5665 -1.5665 -1.5057 -1.5057 -1.3988 -1.3988 -1.3588 -1.3588 -1.2810 -1.2810 -1.1511 -1.1511 -1.0486 -1.0486 -0.7091 -0.7091 -0.6620 -0.6620 -0.4983 -0.4983 -0.3447 -0.3447 -0.2811 -0.2811 -0.1808 -0.1808 -0.0427 -0.0427 0.0615 0.0615 0.1724 0.1724 0.2126 0.2126 0.3442 0.3442 0.3872 0.3872 0.4384 0.4384 0.5551 0.5551 0.6011 0.6011 0.7742 0.7742 0.9667 0.9667 1.1312 1.1312 1.3707 1.3707 1.5880 1.5880 1.6501 1.6501 1.8441 1.8441 3.1351 3.1351 3.4085 3.4085 3.5734 3.5734 6.9751 6.9751 7.4353 7.4353 7.5513 7.5513 7.8908 7.8908 8.0035 8.0035 8.1142 8.1142 8.2565 8.2566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2570 0.2570 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3882 0.2371 ( 17904 PWs) bands (ev): -21.8483 -21.8483 -17.5033 -17.5033 -14.8039 -14.8039 -14.5785 -14.5785 -14.4228 -14.4228 -13.2298 -13.2298 -12.7157 -12.7157 -12.6539 -12.6538 -12.2736 -12.2735 -11.9690 -11.9690 -11.8754 -11.8753 -11.7469 -11.7469 -11.4171 -11.4170 -11.1103 -11.1102 -11.0105 -11.0104 -10.6918 -10.6918 -6.7627 -6.7621 -6.6055 -6.6045 -6.4819 -6.4812 -5.6196 -5.6193 -5.4241 -5.4239 -4.7319 -4.7314 -3.4758 -3.4750 -3.1785 -3.1750 -2.7974 -2.7927 -2.5758 -2.5746 -2.3165 -2.3118 -2.1252 -2.1082 -2.0856 -2.0720 -1.8737 -1.8614 -1.7240 -1.7189 -1.5247 -1.5192 -1.4880 -1.4791 -1.4236 -1.4116 -1.3323 -1.3133 -1.2522 -1.2356 -1.1745 -1.1686 -1.0779 -1.0603 -0.7565 -0.7399 -0.6610 -0.6477 -0.4860 -0.4822 -0.3642 -0.3555 -0.2705 -0.2599 -0.2152 -0.2102 -0.0319 -0.0130 0.0860 0.1071 0.1639 0.1744 0.2150 0.2306 0.2974 0.3000 0.3709 0.3803 0.4324 0.4341 0.5514 0.5602 0.5907 0.5928 0.7355 0.7418 0.9408 0.9481 1.1410 1.1433 1.3786 1.3793 1.5844 1.5923 1.6526 1.6639 1.8665 1.8779 3.1298 3.1316 3.4127 3.4144 3.5742 3.5748 7.0106 7.0111 7.4954 7.5005 7.5906 7.5937 7.8336 7.8362 7.9479 7.9527 8.1002 8.1034 8.2769 8.2799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3109 0.2023 0.0030 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0237-0.0431 ( 17919 PWs) bands (ev): -21.8480 -21.8480 -17.4997 -17.4997 -14.8224 -14.8219 -14.5458 -14.5452 -14.4503 -14.4500 -13.2318 -13.2316 -12.7094 -12.7094 -12.6659 -12.6658 -12.2704 -12.2704 -11.9646 -11.9645 -11.8878 -11.8877 -11.7530 -11.7529 -11.4219 -11.4218 -11.0874 -11.0874 -11.0061 -11.0059 -10.6780 -10.6779 -6.7777 -6.7694 -6.6170 -6.6079 -6.4821 -6.4746 -5.6188 -5.6078 -5.4244 -5.4129 -4.7395 -4.7372 -3.5151 -3.5109 -3.2314 -3.2281 -2.6657 -2.6436 -2.4779 -2.4522 -2.3857 -2.3661 -2.2472 -2.2227 -2.0297 -2.0137 -1.8442 -1.8229 -1.6788 -1.6473 -1.5379 -1.5188 -1.4584 -1.4515 -1.3770 -1.3624 -1.3165 -1.3062 -1.2720 -1.2547 -1.1868 -1.1754 -1.1025 -1.0996 -0.8157 -0.8000 -0.6412 -0.6268 -0.4928 -0.4863 -0.4036 -0.3876 -0.2789 -0.2641 -0.1670 -0.1496 -0.0798 -0.0646 -0.0346 -0.0158 0.0215 0.0371 0.1727 0.1905 0.2634 0.2850 0.4149 0.4416 0.5448 0.5676 0.6308 0.6333 0.6767 0.6855 0.7577 0.7880 1.0008 1.0078 1.0497 1.0520 1.3967 1.4037 1.5587 1.5661 1.6032 1.6077 1.8206 1.8268 3.1081 3.1490 3.3787 3.4203 3.6119 3.6428 6.7710 6.7733 7.2230 7.2272 7.6740 7.6774 7.8350 7.8389 8.0686 8.0741 8.1963 8.1969 8.4437 8.4480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7491 0.6336 0.1017 0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0237 0.1776 ( 17919 PWs) bands (ev): -21.8480 -21.8480 -17.4997 -17.4996 -14.8224 -14.8220 -14.5459 -14.5453 -14.4502 -14.4500 -13.2321 -13.2319 -12.7188 -12.7187 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8871 0.8202 0.0480 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0237-0.2637 ( 17904 PWs) bands (ev): -21.8480 -21.8480 -17.4997 -17.4996 -14.8224 -14.8219 -14.5460 -14.5454 -14.4501 -14.4499 -13.2327 -13.2325 -12.7221 -12.7220 -12.6530 -12.6529 -12.2719 -12.2718 -11.9584 -11.9583 -11.8871 -11.8871 -11.7544 -11.7543 -11.4181 -11.4180 -11.0945 -11.0945 -11.0056 -11.0055 -10.6790 -10.6789 -6.7780 -6.7690 -6.6180 -6.6074 -6.4832 -6.4751 -5.6190 -5.6082 -5.4233 -5.4120 -4.7408 -4.7386 -3.4951 -3.4905 -3.2427 -3.2418 -2.7099 -2.6874 -2.4742 -2.4473 -2.4075 -2.3910 -2.2324 -2.2087 -1.9669 -1.9458 -1.8507 -1.8348 -1.6718 -1.6306 -1.5579 -1.5322 -1.5036 -1.4773 -1.3823 -1.3719 -1.3182 -1.3028 -1.2528 -1.2355 -1.1771 -1.1568 -1.0782 -1.0653 -0.8402 -0.8327 -0.5750 -0.5533 -0.4912 -0.4869 -0.4056 -0.3960 -0.2920 -0.2708 -0.1597 -0.1485 -0.0889 -0.0716 -0.0512 -0.0169 0.0901 0.0990 0.1720 0.1835 0.2588 0.2821 0.3535 0.3895 0.5270 0.5457 0.6138 0.6178 0.6613 0.6748 0.7385 0.7712 0.9975 1.0208 1.0279 1.0367 1.3936 1.4032 1.5617 1.5669 1.5961 1.6138 1.8225 1.8370 3.1203 3.1543 3.3926 3.4284 3.6174 3.6465 6.8826 6.8842 7.2989 7.3001 7.5775 7.5863 7.8081 7.8101 8.0662 8.0726 8.1592 8.1611 8.3699 8.3749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7059 0.6206 0.1601 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1704-0.0513 ( 17905 PWs) bands (ev): -21.8480 -21.8480 -17.4995 -17.4995 -14.8213 -14.8209 -14.5571 -14.5569 -14.4409 -14.4408 -13.2310 -13.2308 -12.7068 -12.7068 -12.6664 -12.6663 -12.2736 -12.2736 -11.9662 -11.9661 -11.8866 -11.8866 -11.7533 -11.7533 -11.4213 -11.4212 -11.0874 -11.0873 -11.0039 -11.0038 -10.6774 -10.6772 -6.7777 -6.7676 -6.6159 -6.6043 -6.4813 -6.4741 -5.6210 -5.6119 -5.4256 -5.4160 -4.7293 -4.7266 -3.5362 -3.5312 -3.2413 -3.2356 -2.6124 -2.6099 -2.4701 -2.4683 -2.4269 -2.4158 -2.2067 -2.1899 -2.0576 -2.0427 -1.8758 -1.8565 -1.6806 -1.6568 -1.5765 -1.5534 -1.4478 -1.4278 -1.3741 -1.3596 -1.2947 -1.2831 -1.2488 -1.2438 -1.2078 -1.1966 -1.0693 -1.0566 -0.7611 -0.7423 -0.6758 -0.6604 -0.5012 -0.4919 -0.3414 -0.3322 -0.3119 -0.2872 -0.1675 -0.1536 -0.1171 -0.0923 -0.0595 -0.0354 0.0743 0.0931 0.1591 0.1753 0.3168 0.3228 0.4021 0.4250 0.4980 0.5099 0.6028 0.6232 0.6743 0.6889 0.7563 0.7793 1.0019 1.0066 1.0975 1.1051 1.3999 1.4168 1.5500 1.5579 1.6072 1.6110 1.8024 1.8089 3.0908 3.1387 3.3752 3.4125 3.5994 3.6265 6.7921 6.7933 7.3461 7.3484 7.7084 7.7151 7.8694 7.8735 8.0714 8.0791 8.1867 8.1887 8.4105 8.4145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8501 0.7597 0.0779 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1704 0.1694 ( 17929 PWs) bands (ev): -21.8480 -21.8480 -17.4995 -17.4994 -14.8213 -14.8210 -14.5572 -14.5570 -14.4408 -14.4406 -13.2314 -13.2313 -12.7189 -12.7188 -12.6543 -12.6542 -12.2752 -12.2751 -11.9651 -11.9650 -11.8850 -11.8849 -11.7526 -11.7525 -11.4173 -11.4172 -11.0910 -11.0909 -11.0071 -11.0070 -10.6758 -10.6758 -6.7778 -6.7678 -6.6165 -6.6053 -6.4827 -6.4759 -5.6210 -5.6125 -5.4259 -5.4169 -4.7308 -4.7282 -3.5171 -3.5122 -3.2377 -3.2354 -2.6728 -2.6609 -2.4960 -2.4885 -2.4286 -2.4167 -2.2123 -2.1972 -1.9825 -1.9658 -1.8473 -1.8296 -1.6725 -1.6423 -1.5294 -1.5160 -1.4892 -1.4814 -1.3671 -1.3516 -1.3092 -1.2934 -1.2405 -1.2279 -1.1983 -1.1863 -1.1050 -1.0989 -0.7885 -0.7771 -0.6585 -0.6480 -0.5083 -0.5006 -0.3373 -0.3326 -0.3061 -0.2835 -0.1773 -0.1617 -0.1020 -0.0951 -0.0124 0.0268 0.0574 0.0815 0.1793 0.1938 0.3082 0.3184 0.3942 0.4209 0.4891 0.4954 0.5625 0.5793 0.6557 0.6759 0.7682 0.7918 0.9935 0.9987 1.0870 1.0991 1.4017 1.4184 1.5393 1.5468 1.6158 1.6283 1.8162 1.8272 3.0953 3.1449 3.3799 3.4185 3.5976 3.6273 6.7644 6.7663 7.4392 7.4448 7.8122 7.8142 7.8514 7.8539 8.0155 8.0174 8.1269 8.1296 8.3633 8.3679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9256 0.8776 0.0429 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1704-0.2720 ( 17901 PWs) bands (ev): -21.8480 -21.8480 -17.4995 -17.4994 -14.8213 -14.8209 -14.5573 -14.5571 -14.4408 -14.4407 -13.2315 -13.2313 -12.7173 -12.7172 -12.6583 -12.6581 -12.2723 -12.2722 -11.9623 -11.9622 -11.8838 -11.8838 -11.7547 -11.7546 -11.4177 -11.4176 -11.0939 -11.0938 -11.0041 -11.0040 -10.6786 -10.6785 -6.7781 -6.7674 -6.6170 -6.6042 -6.4824 -6.4747 -5.6212 -5.6124 -5.4251 -5.4159 -4.7256 -4.7230 -3.5383 -3.5342 -3.2316 -3.2297 -2.6461 -2.6347 -2.5007 -2.4954 -2.4259 -2.4125 -2.2068 -2.1913 -2.0211 -2.0132 -1.8577 -1.8307 -1.6900 -1.6535 -1.5322 -1.5177 -1.4668 -1.4484 -1.3820 -1.3747 -1.3239 -1.3119 -1.2398 -1.2243 -1.1379 -1.1277 -1.1048 -1.0983 -0.8092 -0.7875 -0.6099 -0.5835 -0.4919 -0.4797 -0.3809 -0.3701 -0.2952 -0.2702 -0.1956 -0.1762 -0.0865 -0.0575 -0.0415 -0.0226 0.0829 0.1106 0.1818 0.1963 0.2779 0.2972 0.3804 0.4077 0.4861 0.4958 0.5723 0.5868 0.6651 0.6744 0.7540 0.7726 0.9689 0.9758 1.1019 1.1100 1.4004 1.4188 1.5536 1.5653 1.6053 1.6187 1.8176 1.8217 3.0952 3.1405 3.3835 3.4179 3.6010 3.6281 6.8667 6.8690 7.4450 7.4458 7.6302 7.6398 7.8797 7.8829 8.0706 8.0748 8.1976 8.2005 8.3350 8.3405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8124 0.6475 0.0887 0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4119-0.0266 ( 17929 PWs) bands (ev): -21.8480 -21.8480 -17.4992 -17.4992 -14.8207 -14.8201 -14.5721 -14.5708 -14.4285 -14.4278 -13.2316 -13.2314 -12.7062 -12.7062 -12.6624 -12.6623 -12.2787 -12.2787 -11.9706 -11.9705 -11.8788 -11.8788 -11.7554 -11.7554 -11.4184 -11.4184 -11.0869 -11.0868 -11.0037 -11.0037 -10.6792 -10.6791 -6.7793 -6.7694 -6.6141 -6.6050 -6.4807 -6.4744 -5.6235 -5.6136 -5.4252 -5.4147 -4.7315 -4.7303 -3.5269 -3.5205 -3.2172 -3.2133 -2.7001 -2.6860 -2.5517 -2.5464 -2.3341 -2.3297 -2.1024 -2.0787 -2.0533 -2.0334 -1.9026 -1.8892 -1.7203 -1.6995 -1.5574 -1.5420 -1.5045 -1.4779 -1.3786 -1.3652 -1.3242 -1.3068 -1.2650 -1.2473 -1.1395 -1.1223 -1.0511 -1.0424 -0.7697 -0.7553 -0.6806 -0.6664 -0.5132 -0.5020 -0.3500 -0.3326 -0.2846 -0.2778 -0.2311 -0.2223 -0.0938 -0.0698 0.0013 0.0182 0.1189 0.1242 0.1860 0.1977 0.3466 0.3550 0.3620 0.3831 0.4836 0.4911 0.5842 0.6017 0.6470 0.6703 0.7508 0.7593 0.9598 0.9802 1.1292 1.1422 1.3892 1.4111 1.5480 1.5567 1.6102 1.6202 1.8037 1.8064 3.0967 3.1366 3.3725 3.4048 3.5937 3.6276 6.8989 6.9018 7.4509 7.4555 7.6250 7.6274 7.8215 7.8238 8.1348 8.1377 8.2062 8.2082 8.2887 8.2905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8677 0.7756 0.0636 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4119 0.1940 ( 17959 PWs) bands (ev): -21.8480 -21.8480 -17.4992 -17.4992 -14.8208 -14.8201 -14.5722 -14.5708 -14.4285 -14.4278 -13.2315 -13.2313 -12.7107 -12.7107 -12.6616 -12.6615 -12.2759 -12.2758 -11.9713 -11.9712 -11.8758 -11.8758 -11.7548 -11.7547 -11.4146 -11.4145 -11.0897 -11.0896 -11.0083 -11.0082 -10.6776 -10.6775 -6.7794 -6.7696 -6.6149 -6.6058 -6.4824 -6.4763 -5.6235 -5.6141 -5.4260 -5.4161 -4.7280 -4.7267 -3.5332 -3.5275 -3.2019 -3.2009 -2.7072 -2.6855 -2.5735 -2.5653 -2.3358 -2.3316 -2.1521 -2.1224 -2.0233 -1.9951 -1.8965 -1.8652 -1.6893 -1.6666 -1.5451 -1.5329 -1.4968 -1.4928 -1.3910 -1.3749 -1.2991 -1.2935 -1.2190 -1.2039 -1.1684 -1.1529 -1.0707 -1.0583 -0.7820 -0.7745 -0.6759 -0.6634 -0.4858 -0.4761 -0.3946 -0.3856 -0.2994 -0.2871 -0.1822 -0.1696 -0.0845 -0.0638 0.0198 0.0544 0.0914 0.0978 0.1731 0.1923 0.3227 0.3375 0.3684 0.3732 0.4707 0.4830 0.5640 0.5781 0.6566 0.6759 0.7523 0.7664 0.9354 0.9608 1.1344 1.1467 1.3905 1.4127 1.5380 1.5483 1.6234 1.6302 1.8191 1.8230 3.0970 3.1369 3.3819 3.4155 3.5937 3.6298 6.8904 6.8932 7.4353 7.4410 7.7319 7.7340 7.8757 7.8796 8.0195 8.0234 8.1542 8.1558 8.3450 8.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9318 0.8652 0.0250 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4119-0.2473 ( 17935 PWs) bands (ev): -21.8480 -21.8480 -17.4992 -17.4992 -14.8207 -14.8201 -14.5722 -14.5709 -14.4285 -14.4278 -13.2317 -13.2315 -12.7080 -12.7080 -12.6661 -12.6660 -12.2741 -12.2741 -11.9688 -11.9687 -11.8738 -11.8737 -11.7566 -11.7565 -11.4148 -11.4147 -11.0926 -11.0926 -11.0059 -11.0058 -10.6801 -10.6799 -6.7799 -6.7693 -6.6156 -6.6051 -6.4822 -6.4754 -5.6236 -5.6142 -5.4250 -5.4151 -4.7222 -4.7205 -3.5417 -3.5358 -3.2152 -3.2119 -2.6879 -2.6711 -2.5797 -2.5745 -2.3237 -2.3191 -2.1408 -2.1199 -2.0547 -2.0276 -1.8927 -1.8705 -1.6951 -1.6644 -1.5346 -1.5143 -1.4710 -1.4536 -1.3944 -1.3858 -1.3213 -1.3144 -1.2158 -1.2061 -1.1425 -1.1241 -1.0904 -1.0745 -0.8153 -0.7861 -0.6506 -0.6185 -0.4986 -0.4901 -0.4015 -0.3897 -0.2958 -0.2743 -0.2057 -0.1991 -0.0531 -0.0131 0.0291 0.0596 0.0763 0.0916 0.1934 0.1987 0.2833 0.2951 0.3738 0.3882 0.4892 0.5029 0.5727 0.5929 0.6397 0.6597 0.7253 0.7383 0.9359 0.9511 1.1291 1.1435 1.3959 1.4184 1.5568 1.5702 1.6014 1.6247 1.8198 1.8290 3.0961 3.1350 3.3789 3.4119 3.5920 3.6282 6.9319 6.9349 7.5452 7.5512 7.6600 7.6644 7.7753 7.7766 8.0590 8.0628 8.2007 8.2035 8.3349 8.3402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7752 0.5613 0.1147 0.0228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2178-0.0349 ( 17951 PWs) bands (ev): -21.8480 -21.8480 -17.4994 -17.4994 -14.8219 -14.8211 -14.5630 -14.5612 -14.4358 -14.4347 -13.2323 -13.2321 -12.7087 -12.7087 -12.6621 -12.6619 -12.2755 -12.2755 -11.9689 -11.9689 -11.8799 -11.8798 -11.7551 -11.7551 -11.4190 -11.4189 -11.0869 -11.0869 -11.0059 -11.0058 -10.6799 -10.6798 -6.7795 -6.7710 -6.6153 -6.6085 -6.4815 -6.4749 -5.6212 -5.6094 -5.4241 -5.4117 -4.7423 -4.7402 -3.5053 -3.5008 -3.2062 -3.2053 -2.7330 -2.7080 -2.5514 -2.5340 -2.3280 -2.3206 -2.1137 -2.1011 -1.9973 -1.9812 -1.9213 -1.9029 -1.6956 -1.6566 -1.5785 -1.5602 -1.4892 -1.4759 -1.3760 -1.3562 -1.3201 -1.3057 -1.2632 -1.2544 -1.1280 -1.1124 -1.1027 -1.0933 -0.8023 -0.7933 -0.6532 -0.6399 -0.5127 -0.5011 -0.4046 -0.3856 -0.2757 -0.2622 -0.2203 -0.2004 -0.1076 -0.0934 0.0233 0.0492 0.1013 0.1157 0.1940 0.2109 0.2770 0.3038 0.4227 0.4320 0.5104 0.5220 0.5791 0.6102 0.6458 0.6626 0.7490 0.7618 0.9699 0.9896 1.1024 1.1213 1.3725 1.3878 1.5528 1.5619 1.6050 1.6181 1.8181 1.8309 3.1142 3.1470 3.3753 3.4140 3.6034 3.6449 6.9295 6.9314 7.2097 7.2107 7.6339 7.6393 7.8484 7.8535 8.0210 8.0234 8.2366 8.2398 8.3662 8.3700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8215 0.7033 0.0902 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2178 0.1858 ( 17936 PWs) bands (ev): -21.8480 -21.8480 -17.4994 -17.4994 -14.8219 -14.8211 -14.5630 -14.5612 -14.4358 -14.4347 -13.2321 -13.2319 -12.7103 -12.7102 -12.6651 -12.6650 -12.2713 -12.2713 -11.9698 -11.9697 -11.8778 -11.8777 -11.7539 -11.7538 -11.4152 -11.4151 -11.0904 -11.0904 -11.0099 -11.0098 -10.6783 -10.6782 -6.7796 -6.7711 -6.6157 -6.6089 -6.4834 -6.4772 -5.6212 -5.6099 -5.4246 -5.4128 -4.7394 -4.7368 -3.5147 -3.5095 -3.2069 -3.2035 -2.7228 -2.6975 -2.5420 -2.5243 -2.3430 -2.3318 -2.1088 -2.0920 -2.0271 -2.0091 -1.8948 -1.8778 -1.6771 -1.6517 -1.5612 -1.5475 -1.4971 -1.4744 -1.3906 -1.3762 -1.3261 -1.3182 -1.2293 -1.2187 -1.1939 -1.1862 -1.0728 -1.0655 -0.7932 -0.7831 -0.6188 -0.6102 -0.5111 -0.4939 -0.4305 -0.4244 -0.2961 -0.2840 -0.1654 -0.1513 -0.0760 -0.0627 0.0283 0.0577 0.0698 0.1002 0.1863 0.2010 0.2954 0.3237 0.3541 0.3716 0.5083 0.5174 0.5872 0.6160 0.6376 0.6541 0.7502 0.7618 0.9397 0.9660 1.1136 1.1302 1.3751 1.3906 1.5416 1.5530 1.6155 1.6258 1.8299 1.8375 3.1134 3.1466 3.3868 3.4275 3.6084 3.6501 6.9114 6.9127 7.3102 7.3121 7.6059 7.6101 7.8098 7.8149 8.0062 8.0088 8.2039 8.2084 8.3784 8.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9131 0.8199 0.0440 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2178-0.2555 ( 17948 PWs) bands (ev): -21.8480 -21.8480 -17.4994 -17.4994 -14.8219 -14.8211 -14.5632 -14.5613 -14.4358 -14.4347 -13.2329 -13.2327 -12.7145 -12.7144 -12.6591 -12.6590 -12.2738 -12.2738 -11.9655 -11.9654 -11.8764 -11.8764 -11.7563 -11.7562 -11.4151 -11.4151 -11.0932 -11.0932 -11.0075 -11.0074 -10.6805 -10.6803 -6.7799 -6.7708 -6.6167 -6.6082 -6.4829 -6.4759 -5.6213 -5.6098 -5.4233 -5.4112 -4.7381 -4.7354 -3.4991 -3.4938 -3.2259 -3.2222 -2.7445 -2.7217 -2.5453 -2.5282 -2.3428 -2.3331 -2.0779 -2.0737 -2.0215 -2.0181 -1.9154 -1.8958 -1.6674 -1.6395 -1.5741 -1.5664 -1.4784 -1.4498 -1.3644 -1.3506 -1.3374 -1.3285 -1.2246 -1.2109 -1.1824 -1.1645 -1.0666 -1.0494 -0.8308 -0.8198 -0.6266 -0.6024 -0.4986 -0.4770 -0.4147 -0.4042 -0.3095 -0.3012 -0.1801 -0.1662 -0.0612 -0.0357 0.0270 0.0533 0.0970 0.1211 0.1785 0.1865 0.2369 0.2544 0.3982 0.4155 0.5085 0.5182 0.5865 0.6189 0.6269 0.6441 0.7188 0.7363 0.9703 0.9857 1.0831 1.1088 1.3785 1.3942 1.5604 1.5724 1.5891 1.6209 1.8257 1.8471 3.1210 3.1487 3.3872 3.4246 3.6047 3.6478 6.9592 6.9615 7.3789 7.3809 7.5530 7.5595 7.8038 7.8055 7.9992 8.0020 8.2106 8.2156 8.3376 8.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7253 0.5228 0.2422 0.0300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0474-0.0861 ( 17923 PWs) bands (ev): -21.8476 -21.8476 -17.4929 -17.4928 -14.8507 -14.8505 -14.5452 -14.5449 -14.4453 -14.4452 -13.2350 -13.2349 -12.7004 -12.7004 -12.6799 -12.6798 -12.2718 -12.2718 -11.9684 -11.9684 -11.8776 -11.8775 -11.7702 -11.7701 -11.4135 -11.4135 -11.0659 -11.0659 -11.0103 -11.0102 -10.6506 -10.6505 -6.7961 -6.7916 -6.6204 -6.6160 -6.4763 -6.4723 -5.6196 -5.6133 -5.4134 -5.4067 -4.7029 -4.7015 -3.6570 -3.6550 -3.2319 -3.2312 -2.6162 -2.6121 -2.4700 -2.4619 -2.2722 -2.2485 -2.1335 -2.1229 -2.0314 -1.9990 -1.8902 -1.8746 -1.7517 -1.7361 -1.4969 -1.4874 -1.4525 -1.4370 -1.3175 -1.3040 -1.2975 -1.2921 -1.2198 -1.2092 -1.0922 -1.0819 -1.0440 -1.0354 -0.8414 -0.8305 -0.6924 -0.6788 -0.5607 -0.5587 -0.3991 -0.3905 -0.3189 -0.2894 -0.2448 -0.2146 -0.1461 -0.1354 -0.0701 -0.0630 0.0222 0.0327 0.1328 0.1468 0.3273 0.3409 0.4619 0.4936 0.5107 0.5363 0.6263 0.6458 0.6870 0.7050 0.7600 0.7810 0.9981 1.0062 1.1044 1.1082 1.3659 1.3756 1.5039 1.5086 1.5668 1.5694 1.7759 1.7780 3.0883 3.1091 3.3639 3.3829 3.6846 3.7004 6.8544 6.8557 7.4146 7.4155 7.5491 7.5505 7.7052 7.7074 7.9213 7.9235 8.1408 8.1422 8.4169 8.4182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9916 0.6217 0.5773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0474 0.1346 ( 17941 PWs) bands (ev): -21.8476 -21.8476 -17.4928 -17.4928 -14.8508 -14.8505 -14.5451 -14.5448 -14.4452 -14.4451 -13.2352 -13.2351 -12.7054 -12.7053 -12.6771 -12.6770 -12.2714 -12.2714 -11.9673 -11.9673 -11.8799 -11.8799 -11.7671 -11.7671 -11.4099 -11.4098 -11.0709 -11.0708 -11.0062 -11.0062 -10.6529 -10.6529 -6.7964 -6.7920 -6.6203 -6.6163 -6.4773 -6.4736 -5.6197 -5.6136 -5.4154 -5.4089 -4.7038 -4.7027 -3.6532 -3.6513 -3.2263 -3.2249 -2.6242 -2.6193 -2.5030 -2.4907 -2.2587 -2.2406 -2.1277 -2.1136 -2.0304 -1.9986 -1.8258 -1.8132 -1.7200 -1.6946 -1.5366 -1.5241 -1.4192 -1.4081 -1.3500 -1.3284 -1.3024 -1.2998 -1.2600 -1.2478 -1.1363 -1.1175 -1.0808 -1.0684 -0.8326 -0.8177 -0.6430 -0.6321 -0.5606 -0.5471 -0.3945 -0.3785 -0.3167 -0.3057 -0.2343 -0.1891 -0.1591 -0.1551 -0.0530 -0.0505 0.0599 0.0701 0.1355 0.1548 0.3195 0.3265 0.4295 0.4463 0.5446 0.5505 0.6249 0.6426 0.6902 0.7053 0.7418 0.7674 0.9680 0.9875 1.0868 1.0952 1.3729 1.3839 1.5006 1.5041 1.5795 1.5832 1.7806 1.7853 3.0872 3.1121 3.3671 3.3894 3.6898 3.7064 6.8342 6.8354 7.4236 7.4266 7.5534 7.5552 7.8110 7.8139 7.8855 7.8892 8.0949 8.0992 8.4234 8.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9940 0.3934 0.3309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0474-0.3068 ( 17951 PWs) bands (ev): -21.8476 -21.8476 -17.4928 -17.4928 -14.8508 -14.8505 -14.5452 -14.5449 -14.4452 -14.4451 -13.2355 -13.2354 -12.7127 -12.7126 -12.6689 -12.6688 -12.2724 -12.2723 -11.9652 -11.9652 -11.8788 -11.8788 -11.7688 -11.7688 -11.4101 -11.4100 -11.0732 -11.0731 -11.0038 -11.0037 -10.6545 -10.6544 -6.7965 -6.7917 -6.6209 -6.6155 -6.4769 -6.4727 -5.6197 -5.6136 -5.4144 -5.4080 -4.7035 -4.7022 -3.6530 -3.6506 -3.2281 -3.2278 -2.6335 -2.6290 -2.4978 -2.4896 -2.2672 -2.2461 -2.1117 -2.0967 -2.0485 -2.0175 -1.8180 -1.8013 -1.7211 -1.7059 -1.5543 -1.5402 -1.4371 -1.4075 -1.3514 -1.3433 -1.3060 -1.2957 -1.2577 -1.2350 -1.1038 -1.0856 -1.0371 -1.0232 -0.8632 -0.8500 -0.6381 -0.6148 -0.5330 -0.5258 -0.3824 -0.3704 -0.3161 -0.2995 -0.2545 -0.2411 -0.1318 -0.1165 -0.0573 -0.0478 0.0491 0.0513 0.1403 0.1459 0.2873 0.3067 0.4194 0.4578 0.5159 0.5318 0.6241 0.6489 0.6726 0.6855 0.7407 0.7743 0.9906 1.0043 1.0859 1.0906 1.3736 1.3824 1.5043 1.5075 1.5743 1.5815 1.7788 1.7856 3.0940 3.1117 3.3715 3.3890 3.6917 3.7064 6.8657 6.8673 7.4401 7.4438 7.5907 7.5927 7.7151 7.7171 7.9104 7.9121 8.2069 8.2085 8.3104 8.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9923 0.4864 0.3594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1467-0.0943 ( 17930 PWs) bands (ev): -21.8476 -21.8476 -17.4927 -17.4927 -14.8485 -14.8483 -14.5514 -14.5507 -14.4434 -14.4428 -13.2341 -13.2340 -12.6933 -12.6933 -12.6853 -12.6852 -12.2746 -12.2745 -11.9686 -11.9685 -11.8796 -11.8795 -11.7698 -11.7698 -11.4142 -11.4142 -11.0629 -11.0628 -11.0067 -11.0067 -10.6507 -10.6506 -6.7962 -6.7909 -6.6197 -6.6132 -6.4772 -6.4726 -5.6227 -5.6174 -5.4128 -5.4070 -4.7023 -4.7005 -3.6603 -3.6584 -3.2473 -3.2458 -2.5435 -2.5336 -2.4666 -2.4564 -2.3229 -2.2911 -2.1580 -2.1352 -2.0543 -2.0190 -1.8638 -1.8487 -1.8010 -1.7724 -1.5402 -1.5275 -1.4667 -1.4585 -1.3149 -1.3063 -1.2544 -1.2435 -1.2023 -1.1948 -1.0860 -1.0741 -1.0396 -1.0266 -0.8329 -0.8193 -0.6786 -0.6676 -0.5536 -0.5476 -0.3848 -0.3820 -0.3247 -0.2904 -0.2339 -0.2057 -0.1519 -0.1370 -0.0770 -0.0576 0.0145 0.0302 0.1390 0.1435 0.3017 0.3167 0.4671 0.4871 0.5183 0.5308 0.6099 0.6200 0.6846 0.7037 0.7905 0.8135 0.9954 1.0190 1.0733 1.0966 1.4009 1.4281 1.4986 1.5211 1.5528 1.5634 1.7563 1.7702 3.0802 3.1057 3.3590 3.3742 3.6598 3.6760 6.8641 6.8663 7.4531 7.4570 7.6271 7.6311 7.7848 7.7871 7.9793 7.9829 8.1003 8.1026 8.4299 8.4340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9793 0.8217 0.6783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1467 0.1264 ( 17934 PWs) bands (ev): -21.8476 -21.8476 -17.4927 -17.4927 -14.8485 -14.8484 -14.5514 -14.5507 -14.4432 -14.4426 -13.2344 -13.2342 -12.7078 -12.7077 -12.6720 -12.6719 -12.2752 -12.2751 -11.9706 -11.9706 -11.8777 -11.8777 -11.7680 -11.7680 -11.4106 -11.4106 -11.0652 -11.0651 -11.0053 -11.0053 -10.6529 -10.6528 -6.7963 -6.7911 -6.6198 -6.6138 -6.4778 -6.4736 -5.6230 -5.6177 -5.4151 -5.4092 -4.7039 -4.7021 -3.6566 -3.6545 -3.2355 -3.2338 -2.5464 -2.5357 -2.5117 -2.5002 -2.3270 -2.3001 -2.1499 -2.1293 -2.0474 -2.0165 -1.8317 -1.8269 -1.7396 -1.7201 -1.5347 -1.5202 -1.4819 -1.4701 -1.3515 -1.3228 -1.2296 -1.2228 -1.1912 -1.1724 -1.1147 -1.1057 -1.0711 -1.0692 -0.8398 -0.8190 -0.6903 -0.6724 -0.5330 -0.5268 -0.3848 -0.3796 -0.3301 -0.3179 -0.2130 -0.1954 -0.1585 -0.1370 -0.0678 -0.0553 0.0519 0.0656 0.1252 0.1365 0.3198 0.3334 0.4471 0.4607 0.5204 0.5327 0.5970 0.6095 0.6866 0.7110 0.7632 0.7884 0.9962 1.0121 1.0596 1.0843 1.4001 1.4316 1.4989 1.5209 1.5647 1.5731 1.7646 1.7720 3.0808 3.1099 3.3654 3.3825 3.6578 3.6760 6.8479 6.8503 7.4998 7.5050 7.7035 7.7045 7.7719 7.7740 7.9364 7.9390 8.0918 8.0928 8.3863 8.3898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9796 0.6574 0.5093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1467-0.3150 ( 17944 PWs) bands (ev): -21.8476 -21.8476 -17.4927 -17.4927 -14.8485 -14.8483 -14.5515 -14.5508 -14.4432 -14.4426 -13.2343 -13.2342 -12.7103 -12.7102 -12.6707 -12.6706 -12.2738 -12.2738 -11.9669 -11.9668 -11.8795 -11.8795 -11.7685 -11.7684 -11.4113 -11.4112 -11.0684 -11.0683 -11.0019 -11.0018 -10.6546 -10.6545 -6.7965 -6.7908 -6.6203 -6.6130 -6.4774 -6.4726 -5.6228 -5.6177 -5.4141 -5.4086 -4.7019 -4.7001 -3.6629 -3.6612 -3.2338 -3.2324 -2.5408 -2.5336 -2.5192 -2.5127 -2.3317 -2.3025 -2.1370 -2.1150 -2.0509 -2.0252 -1.8451 -1.8336 -1.7587 -1.7366 -1.5054 -1.4745 -1.4451 -1.4157 -1.3635 -1.3560 -1.2875 -1.2741 -1.2136 -1.1964 -1.1255 -1.1140 -1.0164 -1.0110 -0.8533 -0.8352 -0.6439 -0.6226 -0.5215 -0.5167 -0.4116 -0.4074 -0.3015 -0.2899 -0.2162 -0.1973 -0.1347 -0.0974 -0.0688 -0.0552 0.0035 0.0174 0.1592 0.1678 0.2556 0.2772 0.4381 0.4563 0.5213 0.5362 0.5991 0.6118 0.6563 0.6790 0.7843 0.8099 0.9852 1.0062 1.0759 1.0973 1.3999 1.4301 1.4993 1.5216 1.5652 1.5704 1.7688 1.7767 3.0837 3.1083 3.3654 3.3795 3.6637 3.6801 6.8835 6.8862 7.5425 7.5472 7.6175 7.6224 7.7878 7.7902 8.0198 8.0232 8.0851 8.0883 8.3460 8.3508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9786 0.6495 0.5576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4356-0.0697 ( 17939 PWs) bands (ev): -21.8476 -21.8476 -17.4925 -17.4925 -14.8466 -14.8462 -14.5602 -14.5594 -14.4382 -14.4377 -13.2340 -13.2339 -12.6945 -12.6944 -12.6807 -12.6806 -12.2787 -12.2787 -11.9707 -11.9706 -11.8774 -11.8774 -11.7702 -11.7702 -11.4137 -11.4137 -11.0593 -11.0592 -11.0046 -11.0046 -10.6523 -10.6523 -6.7977 -6.7923 -6.6178 -6.6134 -6.4773 -6.4741 -5.6250 -5.6194 -5.4111 -5.4052 -4.7099 -4.7090 -3.6550 -3.6528 -3.2364 -3.2349 -2.5361 -2.5233 -2.4827 -2.4677 -2.3411 -2.3282 -2.1220 -2.0926 -2.0450 -2.0395 -1.8836 -1.8641 -1.7526 -1.7201 -1.6090 -1.6015 -1.5077 -1.4996 -1.3193 -1.3125 -1.2246 -1.2083 -1.1633 -1.1556 -1.0837 -1.0680 -1.0291 -1.0163 -0.8445 -0.8337 -0.6807 -0.6665 -0.5609 -0.5503 -0.3970 -0.3877 -0.3185 -0.3147 -0.2064 -0.1989 -0.1320 -0.1215 -0.0692 -0.0538 0.0166 0.0384 0.1517 0.1613 0.3021 0.3076 0.4129 0.4267 0.5174 0.5236 0.6096 0.6154 0.7212 0.7394 0.7784 0.7946 0.9698 0.9842 1.1137 1.1246 1.3969 1.4158 1.5119 1.5229 1.5576 1.5654 1.7626 1.7638 3.0848 3.1067 3.3533 3.3671 3.6481 3.6657 6.8904 6.8926 7.5466 7.5525 7.6140 7.6160 7.7996 7.8012 8.0272 8.0276 8.2232 8.2242 8.4199 8.4237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9765 0.7638 0.6455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4356 0.1510 ( 17946 PWs) bands (ev): -21.8476 -21.8476 -17.4925 -17.4925 -14.8466 -14.8463 -14.5602 -14.5594 -14.4380 -14.4375 -13.2340 -13.2339 -12.7019 -12.7018 -12.6762 -12.6762 -12.2770 -12.2769 -11.9740 -11.9739 -11.8742 -11.8742 -11.7689 -11.7689 -11.4106 -11.4105 -11.0594 -11.0594 -11.0054 -11.0054 -10.6544 -10.6544 -6.7978 -6.7924 -6.6180 -6.6139 -6.4778 -6.4747 -5.6252 -5.6197 -5.4133 -5.4075 -4.7103 -4.7096 -3.6591 -3.6570 -3.2197 -3.2192 -2.5394 -2.5283 -2.4841 -2.4707 -2.3714 -2.3521 -2.1539 -2.1127 -2.0389 -2.0146 -1.8771 -1.8709 -1.7268 -1.7052 -1.5664 -1.5607 -1.4880 -1.4757 -1.3295 -1.3031 -1.2201 -1.2090 -1.1676 -1.1584 -1.1004 -1.0798 -1.0513 -1.0472 -0.8249 -0.8161 -0.7013 -0.6894 -0.5105 -0.5016 -0.4230 -0.4111 -0.3494 -0.3281 -0.2097 -0.1894 -0.1527 -0.1373 -0.0488 -0.0347 0.0529 0.0717 0.1512 0.1566 0.2867 0.2959 0.4134 0.4230 0.4945 0.5047 0.5919 0.6035 0.7205 0.7377 0.7687 0.7838 0.9704 0.9853 1.1182 1.1276 1.3932 1.4146 1.5158 1.5264 1.5660 1.5686 1.7603 1.7634 3.0876 3.1102 3.3635 3.3778 3.6470 3.6650 6.8987 6.9010 7.5344 7.5382 7.6600 7.6607 7.8921 7.8960 8.0257 8.0277 8.1353 8.1372 8.2379 8.2437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9859 0.9697 0.6358 0.5909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4356-0.2904 ( 17950 PWs) bands (ev): -21.8476 -21.8476 -17.4925 -17.4925 -14.8466 -14.8463 -14.5602 -14.5594 -14.4381 -14.4376 -13.2341 -13.2340 -12.6969 -12.6968 -12.6824 -12.6823 -12.2758 -12.2758 -11.9726 -11.9725 -11.8731 -11.8730 -11.7698 -11.7697 -11.4107 -11.4106 -11.0614 -11.0613 -11.0040 -11.0039 -10.6559 -10.6558 -6.7980 -6.7922 -6.6187 -6.6133 -6.4776 -6.4742 -5.6250 -5.6199 -5.4124 -5.4070 -4.7065 -4.7052 -3.6619 -3.6600 -3.2293 -3.2285 -2.5530 -2.5427 -2.4808 -2.4678 -2.3463 -2.3331 -2.1266 -2.0933 -2.0617 -2.0380 -1.8853 -1.8709 -1.7440 -1.7163 -1.5415 -1.5351 -1.4674 -1.4547 -1.3418 -1.3281 -1.2470 -1.2366 -1.1721 -1.1593 -1.1146 -1.0993 -1.0207 -1.0110 -0.8600 -0.8365 -0.6706 -0.6449 -0.5265 -0.5232 -0.4243 -0.4132 -0.3235 -0.3020 -0.1841 -0.1710 -0.1425 -0.1332 -0.0649 -0.0496 0.0191 0.0285 0.1724 0.1842 0.2975 0.3075 0.3739 0.3940 0.5137 0.5200 0.6062 0.6155 0.6902 0.7093 0.7780 0.8013 0.9577 0.9741 1.1108 1.1263 1.3989 1.4190 1.5182 1.5295 1.5614 1.5662 1.7641 1.7670 3.0884 3.1093 3.3628 3.3768 3.6446 3.6639 6.9150 6.9172 7.5812 7.5835 7.6587 7.6627 7.8157 7.8186 8.0050 8.0078 8.1734 8.1749 8.3247 8.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9832 0.9622 0.7101 0.6323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2415-0.0779 ( 17944 PWs) bands (ev): -21.8476 -21.8476 -17.4927 -17.4926 -14.8490 -14.8484 -14.5551 -14.5533 -14.4402 -14.4390 -13.2350 -13.2348 -12.6999 -12.6999 -12.6769 -12.6769 -12.2758 -12.2758 -11.9704 -11.9704 -11.8755 -11.8755 -11.7706 -11.7706 -11.4130 -11.4130 -11.0623 -11.0622 -11.0082 -11.0082 -10.6522 -10.6522 -6.7978 -6.7928 -6.6188 -6.6160 -6.4765 -6.4737 -5.6219 -5.6152 -5.4117 -5.4048 -4.7109 -4.7099 -3.6515 -3.6483 -3.2230 -3.2221 -2.6333 -2.6211 -2.4128 -2.4048 -2.3401 -2.3215 -2.1503 -2.1268 -1.9843 -1.9743 -1.8808 -1.8717 -1.7218 -1.7015 -1.5988 -1.5871 -1.4761 -1.4558 -1.3284 -1.3199 -1.2450 -1.2335 -1.1891 -1.1726 -1.1069 -1.0957 -1.0348 -1.0270 -0.8357 -0.8224 -0.6836 -0.6615 -0.5747 -0.5668 -0.4001 -0.3927 -0.3344 -0.3179 -0.2521 -0.2178 -0.1462 -0.1268 -0.0453 -0.0251 0.0505 0.0651 0.1296 0.1431 0.3241 0.3311 0.4220 0.4399 0.5152 0.5215 0.6200 0.6417 0.7082 0.7275 0.7584 0.7736 0.9740 1.0018 1.0914 1.1215 1.3791 1.3882 1.5115 1.5199 1.5645 1.5757 1.7647 1.7803 3.0925 3.1098 3.3555 3.3775 3.6687 3.6938 6.8910 6.8922 7.4539 7.4561 7.5746 7.5784 7.7434 7.7463 7.9730 7.9749 8.1797 8.1817 8.3404 8.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9810 0.6606 0.4610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2415 0.1428 ( 17949 PWs) bands (ev): -21.8476 -21.8476 -17.4927 -17.4926 -14.8490 -14.8484 -14.5550 -14.5532 -14.4401 -14.4389 -13.2348 -13.2347 -12.6973 -12.6972 -12.6836 -12.6835 -12.2732 -12.2732 -11.9709 -11.9708 -11.8762 -11.8762 -11.7681 -11.7681 -11.4098 -11.4097 -11.0654 -11.0653 -11.0061 -11.0061 -10.6545 -10.6545 -6.7980 -6.7930 -6.6189 -6.6161 -6.4775 -6.4746 -5.6219 -5.6155 -5.4136 -5.4072 -4.7111 -4.7097 -3.6554 -3.6525 -3.2141 -3.2122 -2.6288 -2.6154 -2.4376 -2.4270 -2.3418 -2.3248 -2.1406 -2.1170 -2.0004 -1.9817 -1.8426 -1.8274 -1.7476 -1.7307 -1.5446 -1.5213 -1.4634 -1.4430 -1.3479 -1.3284 -1.2536 -1.2431 -1.2136 -1.1965 -1.1420 -1.1269 -1.0572 -1.0498 -0.8297 -0.8201 -0.6564 -0.6440 -0.5313 -0.5133 -0.4164 -0.4070 -0.3549 -0.3463 -0.2327 -0.1936 -0.1401 -0.1097 -0.0590 -0.0391 0.0724 0.0845 0.1428 0.1531 0.3081 0.3189 0.4006 0.4169 0.5132 0.5189 0.6118 0.6398 0.7126 0.7341 0.7526 0.7635 0.9428 0.9782 1.0953 1.1249 1.3767 1.3857 1.5121 1.5198 1.5754 1.5850 1.7675 1.7830 3.0936 3.1121 3.3645 3.3866 3.6745 3.6972 6.9002 6.9011 7.4555 7.4571 7.5895 7.5923 7.7261 7.7299 8.0106 8.0118 8.1483 8.1496 8.2656 8.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9812 0.4665 0.3015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2415-0.2986 ( 17959 PWs) bands (ev): -21.8476 -21.8476 -17.4926 -17.4926 -14.8490 -14.8484 -14.5550 -14.5533 -14.4402 -14.4390 -13.2353 -13.2351 -12.7018 -12.7018 -12.6780 -12.6780 -12.2744 -12.2743 -11.9709 -11.9709 -11.8724 -11.8723 -11.7702 -11.7702 -11.4094 -11.4094 -11.0664 -11.0664 -11.0057 -11.0056 -10.6558 -10.6556 -6.7980 -6.7929 -6.6194 -6.6157 -6.4773 -6.4743 -5.6219 -5.6156 -5.4127 -5.4064 -4.7086 -4.7071 -3.6512 -3.6481 -3.2280 -3.2262 -2.6427 -2.6298 -2.4198 -2.4090 -2.3379 -2.3236 -2.1284 -2.1076 -2.0069 -1.9996 -1.8378 -1.8265 -1.7481 -1.7213 -1.5605 -1.5481 -1.4749 -1.4564 -1.3427 -1.3368 -1.2475 -1.2419 -1.2193 -1.2112 -1.0948 -1.0729 -1.0356 -1.0202 -0.8735 -0.8520 -0.6769 -0.6440 -0.5244 -0.5200 -0.3915 -0.3781 -0.3554 -0.3315 -0.2186 -0.1876 -0.1371 -0.1176 -0.0671 -0.0537 0.0664 0.0750 0.1158 0.1275 0.3469 0.3602 0.3780 0.4035 0.5167 0.5208 0.6214 0.6521 0.7004 0.7150 0.7386 0.7603 0.9524 0.9802 1.0752 1.1103 1.3855 1.3932 1.5139 1.5234 1.5702 1.5824 1.7661 1.7828 3.0984 3.1121 3.3672 3.3883 3.6677 3.6927 6.9089 6.9096 7.4643 7.4661 7.6264 7.6271 7.7707 7.7731 7.8936 7.8953 8.1897 8.1910 8.3530 8.3543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9756 0.5612 0.3443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5736 ev ! total energy = -536.25719628 Ry Harris-Foulkes estimate = -536.25719629 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -117.42280729 Ry hartree contribution = 102.07630035 Ry xc contribution = -169.78018480 Ry ewald contribution = -351.12913526 Ry smearing contrib. (-TS) = -0.00136929 Ry convergence has been achieved in 22 iterations Writing output data file AlSeCl7.save init_run : 23.70s CPU 14.22s WALL ( 1 calls) electrons : 1297.77s CPU 935.05s WALL ( 1 calls) Called by init_run: wfcinit : 21.53s CPU 12.92s WALL ( 1 calls) potinit : 0.43s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 972.53s CPU 736.32s WALL ( 22 calls) sum_band : 306.61s CPU 173.47s WALL ( 22 calls) v_of_rho : 0.50s CPU 0.27s WALL ( 23 calls) v_h : 0.04s CPU 0.03s WALL ( 23 calls) v_xc : 0.45s CPU 0.24s WALL ( 23 calls) newd : 17.21s CPU 9.66s WALL ( 23 calls) mix_rho : 0.62s CPU 0.31s WALL ( 22 calls) Called by c_bands: init_us_2 : 3.99s CPU 2.04s WALL ( 1395 calls) cegterg : 913.90s CPU 706.12s WALL ( 682 calls) Called by sum_band: sum_band:bec : 43.77s CPU 22.16s WALL ( 682 calls) addusdens : 4.31s CPU 2.71s WALL ( 22 calls) Called by *egterg: h_psi : 719.32s CPU 511.85s WALL ( 2287 calls) s_psi : 42.96s CPU 40.08s WALL ( 2287 calls) g_psi : 0.41s CPU 0.39s WALL ( 1574 calls) cdiaghg : 104.55s CPU 104.56s WALL ( 2256 calls) cegterg:over : 20.22s CPU 20.21s WALL ( 1574 calls) cegterg:upda : 12.69s CPU 12.64s WALL ( 1574 calls) cegterg:last : 8.77s CPU 8.72s WALL ( 682 calls) cdiaghg:chol : 3.88s CPU 3.96s WALL ( 2256 calls) cdiaghg:inve : 3.18s CPU 3.19s WALL ( 2256 calls) cdiaghg:para : 7.05s CPU 7.34s WALL ( 4512 calls) Called by h_psi: h_psi:vloc : 621.46s CPU 431.00s WALL ( 2287 calls) h_psi:vnl : 97.11s CPU 80.22s WALL ( 2287 calls) add_vuspsi : 47.38s CPU 40.17s WALL ( 2287 calls) General routines calbec : 123.62s CPU 93.12s WALL ( 2969 calls) fft : 2.64s CPU 1.39s WALL ( 697 calls) ffts : 0.42s CPU 0.23s WALL ( 180 calls) fftw : 777.02s CPU 509.06s WALL ( 1040896 calls) interpolate : 0.89s CPU 0.46s WALL ( 180 calls) Parallel routines fft_scatter : 558.61s CPU 392.12s WALL ( 1041773 calls) PWSCF : 22m23.50s CPU 16m22.09s WALL This run was terminated on: 15:41:56 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=