Program PWSCF v.5.1.1 starts on 23Jul2015 at 20:51:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 27 8 2433 1052 161 Max 50 28 9 2436 1072 168 Sum 2315 1333 385 116841 51049 7935 bravais-lattice index = 14 lattice parameter (alat) = 6.9963 a.u. unit-cell volume = 979.8932 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 53.0000 Ry charge density cutoff = 368.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.996333 celldm(2)= 1.610026 celldm(3)= 1.777193 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.610026 0.000000 ) a(3) = ( 0.000000 0.000000 1.777193 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.621108 -0.000000 ) b(3) = ( 0.000000 0.000000 0.562685 ) PseudoPot. # 1 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Sb 5.00 121.76000 Sb( 1.00) Ru 16.00 101.07000 Ru( 1.00) 2 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 58 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1406713), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2813426), wk = 0.0089286 k( 4) = ( 0.0000000 0.1552770 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1552770 0.1406713), wk = 0.0178571 k( 6) = ( 0.0000000 0.1552770 -0.2813426), wk = 0.0178571 k( 7) = ( 0.0000000 -0.3105540 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.3105540 0.1406713), wk = 0.0178571 k( 9) = ( 0.0000000 -0.3105540 -0.2813426), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1406713), wk = 0.0178571 k( 12) = ( 0.1428571 -0.0000000 -0.2813426), wk = 0.0178571 k( 13) = ( 0.1428571 0.1552770 -0.0000000), wk = 0.0178571 k( 14) = ( 0.1428571 0.1552770 0.1406713), wk = 0.0178571 k( 15) = ( 0.1428571 0.1552770 -0.2813426), wk = 0.0178571 k( 16) = ( 0.1428571 -0.3105540 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.3105540 0.1406713), wk = 0.0178571 k( 18) = ( 0.1428571 -0.3105540 -0.2813426), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1406713), wk = 0.0178571 k( 21) = ( 0.2857143 -0.0000000 -0.2813426), wk = 0.0178571 k( 22) = ( 0.2857143 0.1552770 -0.0000000), wk = 0.0178571 k( 23) = ( 0.2857143 0.1552770 0.1406713), wk = 0.0178571 k( 24) = ( 0.2857143 0.1552770 -0.2813426), wk = 0.0178571 k( 25) = ( 0.2857143 -0.3105540 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.3105540 0.1406713), wk = 0.0178571 k( 27) = ( 0.2857143 -0.3105540 -0.2813426), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1406713), wk = 0.0178571 k( 30) = ( 0.4285714 -0.0000000 -0.2813426), wk = 0.0178571 k( 31) = ( 0.4285714 0.1552770 -0.0000000), wk = 0.0178571 k( 32) = ( 0.4285714 0.1552770 0.1406713), wk = 0.0178571 k( 33) = ( 0.4285714 0.1552770 -0.2813426), wk = 0.0178571 k( 34) = ( 0.4285714 -0.3105540 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.3105540 0.1406713), wk = 0.0178571 k( 36) = ( 0.4285714 -0.3105540 -0.2813426), wk = 0.0178571 k( 37) = ( 0.0000000 0.1552770 -0.1406713), wk = 0.0178571 k( 38) = ( 0.1428571 -0.0000000 -0.1406713), wk = 0.0178571 k( 39) = ( -0.1428571 0.1552770 -0.0000000), wk = 0.0178571 k( 40) = ( -0.1428571 0.1552770 -0.1406713), wk = 0.0178571 k( 41) = ( 0.1428571 -0.1552770 -0.1406713), wk = 0.0178571 k( 42) = ( -0.1428571 -0.1552770 0.1406713), wk = 0.0178571 k( 43) = ( -0.1428571 0.1552770 0.2813426), wk = 0.0178571 k( 44) = ( 0.1428571 0.3105540 -0.1406713), wk = 0.0178571 k( 45) = ( 0.2857143 -0.0000000 -0.1406713), wk = 0.0178571 k( 46) = ( -0.2857143 0.1552770 0.0000000), wk = 0.0178571 k( 47) = ( -0.2857143 0.1552770 -0.1406713), wk = 0.0178571 k( 48) = ( 0.2857143 -0.1552770 -0.1406713), wk = 0.0178571 k( 49) = ( -0.2857143 -0.1552770 0.1406713), wk = 0.0178571 k( 50) = ( -0.2857143 0.1552770 0.2813426), wk = 0.0178571 k( 51) = ( 0.2857143 0.3105540 -0.1406713), wk = 0.0178571 k( 52) = ( 0.4285714 -0.0000000 -0.1406713), wk = 0.0178571 k( 53) = ( -0.4285714 0.1552770 0.0000000), wk = 0.0178571 k( 54) = ( -0.4285714 0.1552770 -0.1406713), wk = 0.0178571 k( 55) = ( 0.4285714 -0.1552770 -0.1406713), wk = 0.0178571 k( 56) = ( -0.4285714 -0.1552770 0.1406713), wk = 0.0178571 k( 57) = ( -0.4285714 0.1552770 0.2813426), wk = 0.0178571 k( 58) = ( 0.4285714 0.3105540 -0.1406713), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0178571 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0178571 k( 13) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0178571 k( 14) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0178571 k( 15) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0178571 k( 16) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0178571 k( 18) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0178571 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0178571 k( 22) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0178571 k( 23) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0178571 k( 24) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0178571 k( 25) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0178571 k( 27) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0178571 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0178571 k( 31) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0178571 k( 32) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0178571 k( 33) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0178571 k( 34) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0178571 k( 36) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 k( 37) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0178571 k( 38) = ( 0.1428571 -0.0000000 -0.2500000), wk = 0.0178571 k( 39) = ( -0.1428571 0.2500000 -0.0000000), wk = 0.0178571 k( 40) = ( -0.1428571 0.2500000 -0.2500000), wk = 0.0178571 k( 41) = ( 0.1428571 -0.2500000 -0.2500000), wk = 0.0178571 k( 42) = ( -0.1428571 -0.2500000 0.2500000), wk = 0.0178571 k( 43) = ( -0.1428571 0.2500000 0.5000000), wk = 0.0178571 k( 44) = ( 0.1428571 0.5000000 -0.2500000), wk = 0.0178571 k( 45) = ( 0.2857143 -0.0000000 -0.2500000), wk = 0.0178571 k( 46) = ( -0.2857143 0.2500000 -0.0000000), wk = 0.0178571 k( 47) = ( -0.2857143 0.2500000 -0.2500000), wk = 0.0178571 k( 48) = ( 0.2857143 -0.2500000 -0.2500000), wk = 0.0178571 k( 49) = ( -0.2857143 -0.2500000 0.2500000), wk = 0.0178571 k( 50) = ( -0.2857143 0.2500000 0.5000000), wk = 0.0178571 k( 51) = ( 0.2857143 0.5000000 -0.2500000), wk = 0.0178571 k( 52) = ( 0.4285714 0.0000000 -0.2500000), wk = 0.0178571 k( 53) = ( -0.4285714 0.2500000 -0.0000000), wk = 0.0178571 k( 54) = ( -0.4285714 0.2500000 -0.2500000), wk = 0.0178571 k( 55) = ( 0.4285714 -0.2500000 -0.2500000), wk = 0.0178571 k( 56) = ( -0.4285714 -0.2500000 0.2500000), wk = 0.0178571 k( 57) = ( -0.4285714 0.2500000 0.5000000), wk = 0.0178571 k( 58) = ( 0.4285714 0.5000000 -0.2500000), wk = 0.0178571 Dense grid: 116841 G-vectors FFT dimensions: ( 45, 72, 75) Smooth grid: 51049 G-vectors FFT dimensions: ( 36, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 274, 100) NL pseudopotentials 0.57 Mb ( 137, 272) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2436) G-vector shells 0.01 Mb ( 1242) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 274, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.83 Mb ( 272, 2, 100) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 83.99508, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 51.5 secs per-process dynamical memory: 61.8 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 103.4 secs total energy = -867.75452921 Ry Harris-Foulkes estimate = -868.49319406 Ry estimated scf accuracy < 1.64688910 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.0 negative rho (up, down): 7.083E-04 0.000E+00 total cpu time spent up to now is 151.4 secs total energy = -868.13918985 Ry Harris-Foulkes estimate = -868.24761016 Ry estimated scf accuracy < 0.57042972 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 1.9 total cpu time spent up to now is 192.3 secs total energy = -868.04304703 Ry Harris-Foulkes estimate = -868.18227615 Ry estimated scf accuracy < 1.03691010 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 229.1 secs total energy = -868.14041223 Ry Harris-Foulkes estimate = -868.05982622 Ry estimated scf accuracy < 0.10744209 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 2.3 total cpu time spent up to now is 279.6 secs total energy = -868.11820708 Ry Harris-Foulkes estimate = -868.15689299 Ry estimated scf accuracy < 0.31491497 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 316.6 secs total energy = -868.11391995 Ry Harris-Foulkes estimate = -868.11937452 Ry estimated scf accuracy < 0.12462380 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 353.5 secs total energy = -868.09161757 Ry Harris-Foulkes estimate = -868.11443783 Ry estimated scf accuracy < 0.09661158 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 390.3 secs total energy = -868.13844558 Ry Harris-Foulkes estimate = -868.09461165 Ry estimated scf accuracy < 0.00801316 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.54E-06, avg # of iterations = 4.1 total cpu time spent up to now is 444.1 secs total energy = -868.14985991 Ry Harris-Foulkes estimate = -868.13918399 Ry estimated scf accuracy < 0.00836526 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 480.9 secs total energy = -868.15015604 Ry Harris-Foulkes estimate = -868.14993761 Ry estimated scf accuracy < 0.01557666 Ry iteration # 11 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 518.0 secs total energy = -868.15623437 Ry Harris-Foulkes estimate = -868.15054194 Ry estimated scf accuracy < 0.00204828 Ry iteration # 12 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 2.3 total cpu time spent up to now is 560.0 secs total energy = -868.15914050 Ry Harris-Foulkes estimate = -868.15626312 Ry estimated scf accuracy < 0.00388642 Ry iteration # 13 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 1.0 total cpu time spent up to now is 596.8 secs total energy = -868.15804603 Ry Harris-Foulkes estimate = -868.15915961 Ry estimated scf accuracy < 0.00640031 Ry iteration # 14 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 2.0 total cpu time spent up to now is 640.1 secs total energy = -868.16282932 Ry Harris-Foulkes estimate = -868.15819557 Ry estimated scf accuracy < 0.00171843 Ry iteration # 15 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 676.9 secs total energy = -868.16428358 Ry Harris-Foulkes estimate = -868.16284476 Ry estimated scf accuracy < 0.00012225 Ry iteration # 16 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 1.5 total cpu time spent up to now is 715.7 secs total energy = -868.16475744 Ry Harris-Foulkes estimate = -868.16428910 Ry estimated scf accuracy < 0.00007682 Ry iteration # 17 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 752.5 secs total energy = -868.16513089 Ry Harris-Foulkes estimate = -868.16475908 Ry estimated scf accuracy < 0.00004907 Ry iteration # 18 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 795.1 secs total energy = -868.16513119 Ry Harris-Foulkes estimate = -868.16513395 Ry estimated scf accuracy < 0.00038641 Ry iteration # 19 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 837.9 secs total energy = -868.16528422 Ry Harris-Foulkes estimate = -868.16513415 Ry estimated scf accuracy < 0.00003492 Ry iteration # 20 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 874.7 secs total energy = -868.16540371 Ry Harris-Foulkes estimate = -868.16528439 Ry estimated scf accuracy < 0.00002863 Ry iteration # 21 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 917.6 secs total energy = -868.16540091 Ry Harris-Foulkes estimate = -868.16540565 Ry estimated scf accuracy < 0.00031093 Ry iteration # 22 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 1.1 total cpu time spent up to now is 954.6 secs total energy = -868.16541332 Ry Harris-Foulkes estimate = -868.16540167 Ry estimated scf accuracy < 0.00031214 Ry iteration # 23 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1003.8 secs total energy = -868.16528034 Ry Harris-Foulkes estimate = -868.16541848 Ry estimated scf accuracy < 0.00112535 Ry iteration # 24 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1052.5 secs total energy = -868.16532097 Ry Harris-Foulkes estimate = -868.16528592 Ry estimated scf accuracy < 0.00021617 Ry iteration # 25 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1089.4 secs total energy = -868.16534209 Ry Harris-Foulkes estimate = -868.16532138 Ry estimated scf accuracy < 0.00012499 Ry iteration # 26 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1136.2 secs total energy = -868.16543138 Ry Harris-Foulkes estimate = -868.16534499 Ry estimated scf accuracy < 0.00000643 Ry iteration # 27 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1187.1 secs total energy = -868.16551217 Ry Harris-Foulkes estimate = -868.16543558 Ry estimated scf accuracy < 0.00006103 Ry iteration # 28 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1238.3 secs total energy = -868.16552488 Ry Harris-Foulkes estimate = -868.16551698 Ry estimated scf accuracy < 0.00001213 Ry iteration # 29 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.66E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1275.1 secs total energy = -868.16552397 Ry Harris-Foulkes estimate = -868.16552498 Ry estimated scf accuracy < 0.00003101 Ry iteration # 30 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1317.5 secs total energy = -868.16552636 Ry Harris-Foulkes estimate = -868.16552431 Ry estimated scf accuracy < 0.00000937 Ry iteration # 31 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1364.9 secs total energy = -868.16553811 Ry Harris-Foulkes estimate = -868.16552838 Ry estimated scf accuracy < 0.00000559 Ry iteration # 32 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-09, avg # of iterations = 1.2 total cpu time spent up to now is 1402.5 secs total energy = -868.16553785 Ry Harris-Foulkes estimate = -868.16553830 Ry estimated scf accuracy < 0.00000385 Ry iteration # 33 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1448.9 secs total energy = -868.16553720 Ry Harris-Foulkes estimate = -868.16553859 Ry estimated scf accuracy < 0.00002018 Ry iteration # 34 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 1.1 total cpu time spent up to now is 1486.0 secs total energy = -868.16553511 Ry Harris-Foulkes estimate = -868.16553729 Ry estimated scf accuracy < 0.00002372 Ry iteration # 35 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1529.2 secs total energy = -868.16552898 Ry Harris-Foulkes estimate = -868.16553538 Ry estimated scf accuracy < 0.00005407 Ry iteration # 36 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1570.4 secs total energy = -868.16553066 Ry Harris-Foulkes estimate = -868.16552912 Ry estimated scf accuracy < 0.00001208 Ry iteration # 37 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1619.6 secs total energy = -868.16553880 Ry Harris-Foulkes estimate = -868.16553251 Ry estimated scf accuracy < 0.00000347 Ry iteration # 38 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1662.2 secs total energy = -868.16553929 Ry Harris-Foulkes estimate = -868.16553899 Ry estimated scf accuracy < 0.00001455 Ry iteration # 39 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1699.0 secs total energy = -868.16553811 Ry Harris-Foulkes estimate = -868.16553933 Ry estimated scf accuracy < 0.00001886 Ry iteration # 40 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 1.8 total cpu time spent up to now is 1738.9 secs total energy = -868.16553757 Ry Harris-Foulkes estimate = -868.16553824 Ry estimated scf accuracy < 0.00001648 Ry iteration # 41 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1775.7 secs total energy = -868.16554329 Ry Harris-Foulkes estimate = -868.16553763 Ry estimated scf accuracy < 0.00000477 Ry iteration # 42 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1827.2 secs total energy = -868.16553218 Ry Harris-Foulkes estimate = -868.16554726 Ry estimated scf accuracy < 0.00010107 Ry iteration # 43 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.9 total cpu time spent up to now is 1884.9 secs total energy = -868.16553989 Ry Harris-Foulkes estimate = -868.16554077 Ry estimated scf accuracy < 0.00002785 Ry iteration # 44 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1927.5 secs total energy = -868.16554152 Ry Harris-Foulkes estimate = -868.16554008 Ry estimated scf accuracy < 0.00000238 Ry iteration # 45 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 2.1 total cpu time spent up to now is 1976.9 secs total energy = -868.16554982 Ry Harris-Foulkes estimate = -868.16554531 Ry estimated scf accuracy < 0.00000073 Ry iteration # 46 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2020.4 secs total energy = -868.16555009 Ry Harris-Foulkes estimate = -868.16554987 Ry estimated scf accuracy < 0.00000093 Ry iteration # 47 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2069.6 secs total energy = -868.16555297 Ry Harris-Foulkes estimate = -868.16555110 Ry estimated scf accuracy < 0.00000021 Ry iteration # 48 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2119.2 secs total energy = -868.16555241 Ry Harris-Foulkes estimate = -868.16555305 Ry estimated scf accuracy < 0.00000610 Ry iteration # 49 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2169.9 secs total energy = -868.16555086 Ry Harris-Foulkes estimate = -868.16555254 Ry estimated scf accuracy < 0.00000627 Ry iteration # 50 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2232.9 secs total energy = -868.16555267 Ry Harris-Foulkes estimate = -868.16555246 Ry estimated scf accuracy < 0.00000198 Ry iteration # 51 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2281.7 secs total energy = -868.16555349 Ry Harris-Foulkes estimate = -868.16555271 Ry estimated scf accuracy < 0.00000012 Ry iteration # 52 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.1 total cpu time spent up to now is 2330.5 secs total energy = -868.16555408 Ry Harris-Foulkes estimate = -868.16555365 Ry estimated scf accuracy < 0.00000027 Ry iteration # 53 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2367.3 secs total energy = -868.16555404 Ry Harris-Foulkes estimate = -868.16555408 Ry estimated scf accuracy < 0.00000061 Ry iteration # 54 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2415.8 secs total energy = -868.16555433 Ry Harris-Foulkes estimate = -868.16555416 Ry estimated scf accuracy < 0.00000026 Ry iteration # 55 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2466.4 secs total energy = -868.16555406 Ry Harris-Foulkes estimate = -868.16555440 Ry estimated scf accuracy < 0.00000228 Ry iteration # 56 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2517.3 secs total energy = -868.16555435 Ry Harris-Foulkes estimate = -868.16555414 Ry estimated scf accuracy < 0.00000026 Ry iteration # 57 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2564.6 secs total energy = -868.16555439 Ry Harris-Foulkes estimate = -868.16555440 Ry estimated scf accuracy < 0.00000064 Ry iteration # 58 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2616.2 secs total energy = -868.16555421 Ry Harris-Foulkes estimate = -868.16555455 Ry estimated scf accuracy < 0.00000530 Ry iteration # 59 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2652.9 secs total energy = -868.16555395 Ry Harris-Foulkes estimate = -868.16555421 Ry estimated scf accuracy < 0.00000389 Ry iteration # 60 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2689.7 secs total energy = -868.16555320 Ry Harris-Foulkes estimate = -868.16555395 Ry estimated scf accuracy < 0.00000373 Ry iteration # 61 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2739.7 secs total energy = -868.16555407 Ry Harris-Foulkes estimate = -868.16555325 Ry estimated scf accuracy < 0.00000046 Ry iteration # 62 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2776.5 secs total energy = -868.16555430 Ry Harris-Foulkes estimate = -868.16555407 Ry estimated scf accuracy < 0.00000051 Ry iteration # 63 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2827.3 secs total energy = -868.16555462 Ry Harris-Foulkes estimate = -868.16555437 Ry estimated scf accuracy < 0.00000436 Ry iteration # 64 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2875.9 secs total energy = -868.16555459 Ry Harris-Foulkes estimate = -868.16555464 Ry estimated scf accuracy < 0.00000044 Ry iteration # 65 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2919.0 secs total energy = -868.16555468 Ry Harris-Foulkes estimate = -868.16555460 Ry estimated scf accuracy < 0.00000004 Ry iteration # 66 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2965.5 secs total energy = -868.16555468 Ry Harris-Foulkes estimate = -868.16555468 Ry estimated scf accuracy < 0.00000013 Ry iteration # 67 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-11, avg # of iterations = 1.0 total cpu time spent up to now is 3002.2 secs total energy = -868.16555466 Ry Harris-Foulkes estimate = -868.16555468 Ry estimated scf accuracy < 0.00000017 Ry iteration # 68 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3047.2 secs total energy = -868.16555468 Ry Harris-Foulkes estimate = -868.16555466 Ry estimated scf accuracy < 0.00000002 Ry iteration # 69 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 1.1 total cpu time spent up to now is 3084.3 secs total energy = -868.16555470 Ry Harris-Foulkes estimate = -868.16555468 Ry estimated scf accuracy < 0.00000002 Ry iteration # 70 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 1.1 total cpu time spent up to now is 3121.5 secs total energy = -868.16555469 Ry Harris-Foulkes estimate = -868.16555470 Ry estimated scf accuracy < 0.00000010 Ry iteration # 71 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3167.1 secs total energy = -868.16555465 Ry Harris-Foulkes estimate = -868.16555469 Ry estimated scf accuracy < 0.00000019 Ry iteration # 72 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3217.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6363 PWs) bands (ev): -57.3069 -57.3069 -57.3018 -57.3018 -57.2943 -57.2943 -57.2889 -57.2889 -29.7229 -29.7229 -29.7074 -29.7074 -29.6857 -29.6857 -29.6665 -29.6665 -26.4160 -26.4160 -26.4121 -26.4121 -26.3246 -26.3246 -26.3112 -26.3112 -26.3053 -26.3053 -26.2957 -26.2957 -26.2704 -26.2704 -26.2591 -26.2591 2.1865 2.1865 4.4057 4.4057 5.0207 5.0207 5.6526 5.6526 8.5676 8.5676 8.6039 8.6039 10.4475 10.4475 10.6729 10.6729 10.7777 10.7777 10.8927 10.8927 11.0200 11.0200 11.2812 11.2812 11.4807 11.4807 11.9216 11.9216 12.4673 12.4673 12.6987 12.6987 12.9329 12.9329 13.2189 13.2189 13.3237 13.3237 13.3646 13.3646 13.6943 13.6943 13.7332 13.7332 13.8451 13.8451 13.9495 13.9495 14.0214 14.0214 14.2705 14.2705 14.5572 14.5572 15.6425 15.6425 16.6388 16.6388 17.0598 17.0598 17.3249 17.3249 18.0833 18.0833 18.1841 18.1841 19.2336 19.2336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 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 0.1407 ( 6375 PWs) bands (ev): -57.3063 -57.3063 -57.3029 -57.3029 -57.2932 -57.2932 -57.2895 -57.2895 -29.7212 -29.7212 -29.7107 -29.7107 -29.6819 -29.6819 -29.6688 -29.6688 -26.4155 -26.4155 -26.4127 -26.4127 -26.3217 -26.3217 -26.3121 -26.3121 -26.3042 -26.3042 -26.2963 -26.2963 -26.2705 -26.2705 -26.2618 -26.2618 2.3967 2.3967 3.8150 3.8150 5.3126 5.3126 5.6258 5.6258 8.3318 8.3318 9.6135 9.6135 9.8723 9.8723 10.6418 10.6418 10.8547 10.8547 10.9018 10.9018 10.9519 10.9519 11.4039 11.4039 11.6331 11.6331 11.9387 11.9387 12.5087 12.5087 12.5403 12.5403 12.6353 12.6353 12.9490 12.9490 13.0229 13.0229 13.3296 13.3296 13.5812 13.5812 13.7321 13.7321 13.9017 13.9017 13.9821 13.9821 14.0995 14.0995 14.2972 14.2972 15.1887 15.1887 15.7832 15.7832 16.6698 16.6698 16.9766 16.9766 17.2809 17.2809 17.7499 17.7499 18.4439 18.4439 19.1044 19.1044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.2813 ( 6376 PWs) bands (ev): -57.3048 -57.3048 -57.3048 -57.3048 -57.2911 -57.2911 -57.2911 -57.2911 -29.7165 -29.7165 -29.7165 -29.7165 -29.6748 -29.6748 -29.6748 -29.6748 -26.4140 -26.4140 -26.4140 -26.4140 -26.3159 -26.3159 -26.3159 -26.3159 -26.3000 -26.3000 -26.3000 -26.3000 -26.2674 -26.2674 -26.2674 -26.2674 2.9887 2.9887 2.9887 2.9887 5.5318 5.5318 5.5318 5.5318 8.8700 8.8700 8.8700 8.8700 10.5482 10.5482 10.5482 10.5482 10.9912 10.9912 10.9912 10.9912 11.2574 11.2574 11.2574 11.2574 11.7589 11.7589 11.7589 11.7589 12.3540 12.3540 12.3540 12.3540 12.4700 12.4700 12.4700 12.4700 13.0830 13.0830 13.0830 13.0830 13.6959 13.6959 13.6959 13.6959 13.9905 13.9905 13.9905 13.9905 14.0813 14.0813 14.0813 14.0813 16.1877 16.1877 16.1877 16.1877 16.4222 16.4222 16.4222 16.4222 17.3328 17.3328 17.3328 17.3328 18.9801 18.9801 18.9801 18.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1553-0.0000 ( 6396 PWs) bands (ev): -57.3051 -57.3051 -57.3000 -57.3000 -57.2961 -57.2961 -57.2908 -57.2908 -29.7173 -29.7173 -29.7013 -29.7013 -29.6910 -29.6910 -29.6724 -29.6724 -26.4007 -26.4007 -26.3969 -26.3969 -26.3266 -26.3266 -26.3221 -26.3221 -26.3186 -26.3186 -26.3005 -26.3005 -26.2700 -26.2700 -26.2608 -26.2608 2.4462 2.4462 4.0496 4.0496 5.0650 5.0650 5.3190 5.3190 8.5643 8.5643 9.3501 9.3501 9.8756 9.8756 10.7866 10.7866 10.9976 10.9976 11.1504 11.1504 11.2554 11.2554 11.3050 11.3050 11.6475 11.6475 11.9116 11.9116 12.2579 12.2579 12.6974 12.6974 12.7917 12.7917 12.8826 12.8826 13.0307 13.0307 13.1922 13.1922 13.3822 13.3822 13.6849 13.6849 13.8661 13.8661 14.0507 14.0507 14.2046 14.2046 14.5564 14.5564 15.2693 15.2693 15.5586 15.5586 16.4709 16.4709 17.4065 17.4065 17.5855 17.5855 17.8960 17.8960 18.2742 18.2742 18.6039 18.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 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 0.1553 0.1407 ( 6383 PWs) bands (ev): -57.3045 -57.3045 -57.3012 -57.3012 -57.2949 -57.2949 -57.2913 -57.2913 -29.7156 -29.7156 -29.7052 -29.7052 -29.6867 -29.6867 -29.6744 -29.6744 -26.4001 -26.4001 -26.3974 -26.3974 -26.3259 -26.3259 -26.3230 -26.3230 -26.3146 -26.3146 -26.3015 -26.3015 -26.2704 -26.2704 -26.2633 -26.2633 2.6424 2.6424 3.8052 3.8052 4.9554 4.9554 5.2852 5.2852 8.9004 8.9004 9.5287 9.5287 9.6983 9.6983 10.8693 10.8693 10.9013 10.9013 11.2359 11.2359 11.2743 11.2743 11.3788 11.3788 11.6358 11.6358 11.9910 11.9910 12.1818 12.1818 12.5432 12.5432 12.6300 12.6300 12.7756 12.7756 12.8538 12.8538 13.2001 13.2001 13.4588 13.4588 13.5534 13.5534 13.8943 13.8943 14.0722 14.0722 14.1203 14.1203 14.4836 14.4836 15.6889 15.6889 15.8846 15.8846 16.6562 16.6562 17.0799 17.0799 17.5533 17.5533 17.9261 17.9261 18.3373 18.3373 18.9250 18.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1553-0.2813 ( 6356 PWs) bands (ev): -57.3031 -57.3031 -57.3031 -57.3031 -57.2929 -57.2929 -57.2929 -57.2929 -29.7111 -29.7111 -29.7111 -29.7111 -29.6798 -29.6798 -29.6798 -29.6798 -26.3987 -26.3987 -26.3987 -26.3987 -26.3244 -26.3244 -26.3244 -26.3244 -26.3068 -26.3068 -26.3068 -26.3068 -26.2682 -26.2682 -26.2682 -26.2682 3.1759 3.1759 3.1759 3.1759 5.0852 5.0852 5.0852 5.0852 9.3015 9.3015 9.3015 9.3015 10.2386 10.2386 10.2386 10.2386 11.1140 11.1140 11.1140 11.1140 11.4996 11.4996 11.4996 11.4996 11.8981 11.8981 11.8981 11.8981 12.2627 12.2627 12.2627 12.2627 12.4242 12.4242 12.4242 12.4242 13.0350 13.0350 13.0350 13.0350 13.4198 13.4198 13.4198 13.4198 13.9445 13.9445 13.9445 13.9445 14.3988 14.3988 14.3989 14.3989 16.0900 16.0900 16.0900 16.0900 16.9218 16.9218 16.9218 16.9218 17.3383 17.3383 17.3383 17.3383 18.8651 18.8651 18.8652 18.8652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3106 0.0000 ( 6378 PWs) bands (ev): -57.3006 -57.3006 -57.3006 -57.3006 -57.2954 -57.2954 -57.2954 -57.2954 -29.7040 -29.7040 -29.7039 -29.7039 -29.6867 -29.6867 -29.6867 -29.6867 -26.3636 -26.3636 -26.3636 -26.3636 -26.3593 -26.3593 -26.3593 -26.3593 -26.3102 -26.3102 -26.3101 -26.3101 -26.2658 -26.2658 -26.2658 -26.2658 3.1646 3.1646 3.1646 3.1646 5.1433 5.1433 5.1433 5.1433 8.8600 8.8600 8.8601 8.8601 10.8140 10.8140 10.8140 10.8140 11.1982 11.1982 11.1982 11.1982 11.4229 11.4229 11.4229 11.4229 11.8711 11.8711 11.8711 11.8711 11.9712 11.9712 11.9713 11.9713 12.7461 12.7461 12.7461 12.7461 13.2314 13.2314 13.2314 13.2314 13.2663 13.2663 13.2663 13.2663 14.1104 14.1104 14.1104 14.1104 14.2584 14.2584 14.2584 14.2584 15.6574 15.6574 15.6574 15.6574 16.9593 16.9593 16.9593 16.9593 17.8094 17.8094 17.8094 17.8094 18.9298 18.9298 18.9298 18.9298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3106 0.1407 ( 6390 PWs) bands (ev): -57.3005 -57.3005 -57.3005 -57.3005 -57.2955 -57.2955 -57.2955 -57.2955 -29.7033 -29.7033 -29.7033 -29.7033 -29.6873 -29.6873 -29.6873 -29.6873 -26.3634 -26.3634 -26.3633 -26.3633 -26.3593 -26.3593 -26.3593 -26.3593 -26.3087 -26.3087 -26.3087 -26.3087 -26.2676 -26.2676 -26.2676 -26.2676 3.2895 3.2895 3.2895 3.2895 4.8825 4.8825 4.8825 4.8825 9.1649 9.1649 9.1649 9.1649 10.6892 10.6892 10.6893 10.6893 11.1767 11.1767 11.1767 11.1767 11.3130 11.3130 11.3130 11.3130 11.9482 11.9482 11.9482 11.9482 12.0637 12.0637 12.0637 12.0637 12.6030 12.6030 12.6030 12.6030 13.1773 13.1773 13.1773 13.1773 13.3477 13.3477 13.3477 13.3477 13.9500 13.9500 13.9500 13.9500 14.3842 14.3842 14.3842 14.3842 15.9730 15.9730 15.9730 15.9730 17.2505 17.2505 17.2505 17.2505 17.4313 17.4313 17.4313 17.4313 18.7132 18.7132 18.7132 18.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3106-0.2813 ( 6376 PWs) bands (ev): -57.3003 -57.3003 -57.3003 -57.3003 -57.2956 -57.2956 -57.2956 -57.2956 -29.7026 -29.7026 -29.7026 -29.7026 -29.6880 -29.6880 -29.6880 -29.6880 -26.3632 -26.3632 -26.3632 -26.3632 -26.3592 -26.3592 -26.3592 -26.3592 -26.3072 -26.3072 -26.3072 -26.3072 -26.2694 -26.2694 -26.2694 -26.2694 3.4572 3.4572 3.4572 3.4572 4.5934 4.5934 4.5934 4.5934 9.5928 9.5928 9.5928 9.5928 10.3149 10.3149 10.3149 10.3149 11.1697 11.1697 11.1697 11.1697 11.3780 11.3780 11.3780 11.3780 11.9315 11.9315 11.9316 11.9316 12.2331 12.2331 12.2331 12.2331 12.4341 12.4341 12.4341 12.4341 13.1286 13.1286 13.1286 13.1286 13.3768 13.3768 13.3768 13.3768 13.7946 13.7946 13.7946 13.7946 14.6215 14.6215 14.6215 14.6215 16.2694 16.2694 16.2694 16.2694 16.9805 16.9805 16.9805 16.9805 18.1077 18.1077 18.1077 18.1077 18.1562 18.1562 18.1562 18.1562 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 0.6753 0.6753 0.6749 0.6749 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 6380 PWs) bands (ev): -57.3065 -57.3065 -57.3019 -57.3019 -57.2938 -57.2938 -57.2889 -57.2889 -29.7227 -29.7227 -29.7088 -29.7088 -29.6857 -29.6857 -29.6684 -29.6684 -26.4161 -26.4161 -26.4130 -26.4130 -26.3254 -26.3254 -26.3122 -26.3122 -26.3073 -26.3073 -26.2952 -26.2952 -26.2726 -26.2726 -26.2620 -26.2620 2.4162 2.4162 4.5133 4.5133 5.1636 5.1636 5.6268 5.6268 8.7179 8.7179 8.7699 8.7699 10.2375 10.2375 10.4734 10.4734 10.7797 10.7797 10.8630 10.8630 10.9407 10.9407 11.1773 11.1773 11.6844 11.6844 11.8524 11.8524 12.2981 12.2981 12.4481 12.4481 12.7101 12.7101 12.9514 12.9514 13.1753 13.1753 13.2185 13.2185 13.4242 13.4242 13.7963 13.7963 13.9773 13.9773 14.0663 14.0663 14.3011 14.3011 14.4867 14.4867 14.5882 14.5882 15.7035 15.7035 16.7660 16.7660 16.8609 16.8609 17.1500 17.1500 17.4922 17.4922 18.2439 18.2439 18.7836 18.7836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9600 0.9600 0.0000 0.0000 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 = 0.1429-0.0000 0.1407 ( 6371 PWs) bands (ev): -57.3059 -57.3059 -57.3028 -57.3028 -57.2928 -57.2928 -57.2895 -57.2895 -29.7211 -29.7211 -29.7116 -29.7116 -29.6824 -29.6824 -29.6705 -29.6705 -26.4156 -26.4156 -26.4134 -26.4134 -26.3237 -26.3237 -26.3140 -26.3140 -26.3051 -26.3051 -26.2949 -26.2949 -26.2728 -26.2728 -26.2644 -26.2644 2.6207 2.6207 3.9832 3.9832 5.3754 5.3754 5.6050 5.6050 8.5525 8.5525 9.6973 9.6973 10.0471 10.0471 10.3514 10.3514 10.6893 10.6893 10.8114 10.8114 10.8930 10.8930 11.3385 11.3385 11.7075 11.7075 11.7894 11.7894 12.1851 12.1851 12.3327 12.3327 12.4307 12.4307 12.6439 12.6439 13.1242 13.1242 13.3373 13.3373 13.6052 13.6052 13.8717 13.8717 13.9477 13.9477 13.9944 13.9944 14.3330 14.3330 14.3850 14.3850 14.9591 14.9591 15.8236 15.8236 16.4493 16.4493 16.9414 16.9414 17.3375 17.3375 17.7124 17.7124 18.4647 18.4647 18.6846 18.6846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.2813 ( 6356 PWs) bands (ev): -57.3045 -57.3045 -57.3045 -57.3045 -57.2910 -57.2910 -57.2910 -57.2910 -29.7168 -29.7168 -29.7168 -29.7168 -29.6760 -29.6760 -29.6759 -29.6759 -26.4147 -26.4147 -26.4143 -26.4143 -26.3209 -26.3209 -26.3169 -26.3169 -26.3018 -26.3018 -26.2959 -26.2959 -26.2708 -26.2708 -26.2687 -26.2687 3.1941 3.1941 3.1946 3.1946 5.5335 5.5335 5.5355 5.5355 9.0959 9.0959 9.1203 9.1203 10.5316 10.5316 10.5524 10.5524 10.7078 10.7078 10.7287 10.7287 11.1085 11.1085 11.1275 11.1275 11.7458 11.7458 11.7936 11.7936 12.0490 12.0490 12.0884 12.0884 12.2764 12.2764 12.2845 12.2845 13.2493 13.2493 13.3797 13.3797 13.6164 13.6164 13.6455 13.6455 14.0933 14.0933 14.1107 14.1107 14.1496 14.1496 14.2011 14.2011 15.7698 15.7698 15.8862 15.8862 16.2540 16.2540 16.2773 16.2773 17.9657 17.9657 17.9893 17.9893 18.3373 18.3373 18.5868 18.5868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1553-0.0000 ( 6377 PWs) bands (ev): -57.3046 -57.3046 -57.3000 -57.3000 -57.2957 -57.2957 -57.2908 -57.2908 -29.7171 -29.7171 -29.7027 -29.7027 -29.6909 -29.6909 -29.6742 -29.6742 -26.4009 -26.4009 -26.3979 -26.3979 -26.3286 -26.3286 -26.3245 -26.3245 -26.3167 -26.3167 -26.2999 -26.2999 -26.2730 -26.2730 -26.2639 -26.2639 2.6670 2.6670 4.1854 4.1854 5.1861 5.1861 5.3596 5.3596 8.7571 8.7571 9.3655 9.3655 9.7858 9.7858 10.7579 10.7579 10.8727 10.8727 11.0549 11.0549 11.1457 11.1457 11.2157 11.2157 11.6463 11.6463 11.7029 11.7029 12.0654 12.0654 12.4201 12.4201 12.7931 12.7931 12.8771 12.8771 13.0041 13.0041 13.0845 13.0845 13.3127 13.3127 13.6772 13.6772 13.8338 13.8338 14.1481 14.1481 14.4961 14.4961 14.5882 14.5882 14.8715 14.8715 15.6502 15.6502 16.8291 16.8291 16.9187 16.9187 17.4672 17.4672 17.7515 17.7515 17.8844 17.8844 18.2580 18.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9600 0.9600 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1553 0.1407 ( 6381 PWs) bands (ev): -57.3041 -57.3041 -57.3011 -57.3011 -57.2946 -57.2946 -57.2914 -57.2914 -29.7156 -29.7156 -29.7060 -29.7060 -29.6872 -29.6872 -29.6761 -29.6761 -26.4004 -26.4004 -26.3983 -26.3983 -26.3287 -26.3287 -26.3251 -26.3251 -26.3130 -26.3130 -26.3007 -26.3007 -26.2731 -26.2731 -26.2662 -26.2662 2.8567 2.8567 3.9622 3.9622 5.0687 5.0687 5.3323 5.3323 9.0509 9.0509 9.5610 9.5610 9.6974 9.6974 10.5691 10.5691 10.9023 10.9023 11.0724 11.0724 11.1919 11.1919 11.3187 11.3187 11.5514 11.5514 11.6502 11.6502 11.9462 11.9462 12.5065 12.5065 12.6782 12.6782 12.7900 12.7900 13.0035 13.0035 13.1321 13.1321 13.3551 13.3551 13.6259 13.6259 13.9619 13.9619 14.0895 14.0895 14.2850 14.2850 14.5473 14.5473 15.3569 15.3569 15.7801 15.7801 16.6438 16.6438 16.8346 16.8346 17.3745 17.3745 17.6280 17.6280 18.1977 18.1977 18.5435 18.5435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1553-0.2813 ( 6362 PWs) bands (ev): -57.3028 -57.3028 -57.3028 -57.3028 -57.2928 -57.2928 -57.2928 -57.2928 -29.7114 -29.7114 -29.7114 -29.7114 -29.6811 -29.6811 -29.6810 -29.6810 -26.3995 -26.3995 -26.3991 -26.3991 -26.3285 -26.3285 -26.3257 -26.3257 -26.3073 -26.3073 -26.3036 -26.3036 -26.2714 -26.2714 -26.2702 -26.2702 3.3695 3.3695 3.3699 3.3699 5.1626 5.1626 5.1632 5.1632 9.3846 9.3846 9.3985 9.3985 10.2248 10.2248 10.2278 10.2278 10.7897 10.7897 10.8471 10.8471 11.3961 11.3961 11.4025 11.4025 11.5252 11.5252 11.5413 11.5413 12.3228 12.3228 12.3295 12.3295 12.5762 12.5762 12.6062 12.6062 12.9798 12.9798 13.0545 13.0545 13.4582 13.4582 13.5066 13.5066 13.9982 13.9982 14.0267 14.0267 14.4610 14.4610 14.5003 14.5003 15.8751 15.8751 15.9598 15.9598 16.3610 16.3610 16.4075 16.4075 17.4789 17.4789 17.5383 17.5383 18.2518 18.2518 18.3806 18.3806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3106 0.0000 ( 6370 PWs) bands (ev): -57.3001 -57.3001 -57.3001 -57.3001 -57.2954 -57.2954 -57.2954 -57.2954 -29.7041 -29.7041 -29.7035 -29.7035 -29.6883 -29.6883 -29.6882 -29.6882 -26.3644 -26.3644 -26.3638 -26.3638 -26.3610 -26.3610 -26.3606 -26.3606 -26.3101 -26.3101 -26.3085 -26.3085 -26.2693 -26.2693 -26.2691 -26.2691 3.3540 3.3540 3.3560 3.3560 5.2159 5.2159 5.2343 5.2343 9.0231 9.0231 9.0556 9.0556 10.5174 10.5174 10.5257 10.5257 10.9694 10.9694 11.0987 11.0987 11.2947 11.2947 11.3001 11.3001 11.7580 11.7580 11.7820 11.7820 11.9508 11.9508 11.9904 11.9904 12.8086 12.8086 12.8400 12.8400 12.9220 12.9220 12.9349 12.9349 13.3588 13.3588 13.3725 13.3725 14.1094 14.1094 14.2061 14.2061 14.3846 14.3846 14.4423 14.4423 15.6101 15.6101 15.6520 15.6520 16.3433 16.3433 16.3803 16.3803 17.9173 17.9173 18.0112 18.0112 18.2680 18.2680 18.4719 18.4719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.3106 0.1407 ( 6376 PWs) bands (ev): -57.3000 -57.3000 -57.3000 -57.3000 -57.2955 -57.2955 -57.2955 -57.2955 -29.7035 -29.7035 -29.7030 -29.7030 -29.6889 -29.6889 -29.6888 -29.6888 -26.3647 -26.3647 -26.3643 -26.3643 -26.3604 -26.3604 -26.3601 -26.3601 -26.3086 -26.3086 -26.3074 -26.3074 -26.2708 -26.2708 -26.2706 -26.2706 3.4714 3.4714 3.4725 3.4725 4.9896 4.9896 5.0017 5.0017 9.2663 9.2663 9.2996 9.2996 10.3406 10.3406 10.3440 10.3440 10.9404 10.9404 11.0021 11.0021 11.2814 11.2814 11.3060 11.3060 11.7482 11.7482 11.7663 11.7663 12.2054 12.2054 12.2148 12.2148 12.7408 12.7408 12.7799 12.7799 12.9832 12.9832 12.9859 12.9859 13.3272 13.3272 13.3384 13.3384 14.0284 14.0284 14.0749 14.0749 14.4520 14.4520 14.4562 14.4562 15.9414 15.9414 15.9726 15.9726 16.4581 16.4581 16.5134 16.5134 17.3247 17.3247 17.3249 17.3249 18.4127 18.4127 18.4940 18.4940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.3106-0.2813 ( 6384 PWs) bands (ev): -57.2999 -57.2999 -57.2999 -57.2999 -57.2957 -57.2957 -57.2957 -57.2957 -29.7027 -29.7027 -29.7027 -29.7027 -29.6895 -29.6895 -29.6894 -29.6894 -26.3648 -26.3648 -26.3648 -26.3648 -26.3598 -26.3598 -26.3598 -26.3598 -26.3066 -26.3066 -26.3066 -26.3066 -26.2723 -26.2723 -26.2723 -26.2723 3.6266 3.6266 3.6266 3.6266 4.7380 4.7380 4.7380 4.7380 9.6893 9.6893 9.6894 9.6894 9.9785 9.9785 9.9785 9.9785 10.9894 10.9894 10.9894 10.9894 11.1917 11.1917 11.1917 11.1917 11.7874 11.7874 11.7874 11.7874 12.5235 12.5235 12.5235 12.5235 12.7017 12.7017 12.7017 12.7017 13.0440 13.0440 13.0440 13.0440 13.1725 13.1725 13.1725 13.1725 13.8693 13.8693 13.8693 13.8693 14.7723 14.7723 14.7723 14.7723 16.3036 16.3036 16.3036 16.3036 16.4427 16.4427 16.4427 16.4427 16.9167 16.9167 16.9168 16.9168 18.3823 18.3823 18.3823 18.3823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 6384 PWs) bands (ev): -57.3053 -57.3053 -57.3022 -57.3022 -57.2926 -57.2926 -57.2892 -57.2892 -29.7218 -29.7218 -29.7122 -29.7122 -29.6852 -29.6852 -29.6732 -29.6732 -26.4165 -26.4165 -26.4149 -26.4149 -26.3278 -26.3278 -26.3180 -26.3180 -26.3062 -26.3062 -26.2951 -26.2951 -26.2771 -26.2771 -26.2688 -26.2688 3.0791 3.0791 4.7929 4.7929 5.4031 5.4031 5.5436 5.5436 8.9552 8.9552 9.0524 9.0524 9.6618 9.6618 10.1586 10.1586 10.3185 10.3185 10.7615 10.7615 11.0807 11.0807 11.3451 11.3451 11.3901 11.3901 11.8877 11.8877 12.0793 12.0793 12.1747 12.1747 12.4568 12.4568 12.8124 12.8124 13.0796 13.0796 13.1159 13.1159 13.5766 13.5766 13.7104 13.7104 13.8151 13.8151 14.1494 14.1494 14.3209 14.3209 14.5908 14.5908 14.8621 14.8621 15.8130 15.8130 16.2531 16.2531 16.4367 16.4367 16.7378 16.7378 17.4172 17.4172 17.7075 17.7075 18.6214 18.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9520 0.9520 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000 0.1407 ( 6374 PWs) bands (ev): -57.3049 -57.3049 -57.3028 -57.3028 -57.2920 -57.2920 -57.2897 -57.2897 -29.7206 -29.7206 -29.7139 -29.7139 -29.6831 -29.6831 -29.6747 -29.6747 -26.4163 -26.4163 -26.4151 -26.4151 -26.3280 -26.3280 -26.3209 -26.3209 -26.3026 -26.3026 -26.2932 -26.2932 -26.2776 -26.2776 -26.2705 -26.2705 3.2630 3.2630 4.4269 4.4269 5.4474 5.4474 5.5271 5.5271 9.1224 9.1224 9.2452 9.2452 9.8420 9.8420 10.0011 10.0011 10.4915 10.4915 10.7174 10.7174 10.9405 10.9405 11.1871 11.1871 11.5185 11.5185 11.8234 11.8234 11.9161 11.9161 12.1717 12.1717 12.3614 12.3614 12.5203 12.5203 13.0393 13.0393 13.4966 13.4966 13.6263 13.6263 13.6794 13.6794 13.9650 13.9650 14.0071 14.0071 14.4051 14.4051 14.6373 14.6373 14.7329 14.7329 15.6899 15.6899 15.8622 15.8622 16.7966 16.7966 17.2180 17.2180 17.6247 17.6247 17.9346 17.9346 17.9696 17.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3945 0.3945 0.0006 0.0006 0.0000 0.0000 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 = 0.2857-0.0000-0.2813 ( 6364 PWs) bands (ev): -57.3039 -57.3039 -57.3039 -57.3039 -57.2907 -57.2907 -57.2907 -57.2907 -29.7175 -29.7175 -29.7175 -29.7175 -29.6787 -29.6787 -29.6785 -29.6785 -26.4160 -26.4160 -26.4155 -26.4155 -26.3273 -26.3273 -26.3240 -26.3240 -26.2988 -26.2988 -26.2920 -26.2920 -26.2772 -26.2772 -26.2734 -26.2734 3.7703 3.7703 3.7708 3.7708 5.4894 5.4894 5.4934 5.4934 9.5279 9.5279 9.5486 9.5486 9.7112 9.7112 9.7895 9.7895 10.4377 10.4377 10.4589 10.4589 11.2465 11.2465 11.2692 11.2692 11.6417 11.6417 11.7022 11.7022 11.9693 11.9693 12.0399 12.0399 12.1348 12.1348 12.1818 12.1818 13.2445 13.2445 13.3636 13.3636 13.7007 13.7007 13.7970 13.7970 14.0835 14.0835 14.1150 14.1150 14.2832 14.2832 14.3608 14.3608 15.2369 15.2369 15.2756 15.2756 16.2074 16.2074 16.2525 16.2525 17.2975 17.2975 17.4074 17.4074 18.3339 18.3339 18.3931 18.3931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1553-0.0000 ( 6393 PWs) bands (ev): -57.3035 -57.3035 -57.3003 -57.3003 -57.2945 -57.2945 -57.2911 -57.2911 -29.7162 -29.7162 -29.7063 -29.7063 -29.6904 -29.6904 -29.6787 -29.6787 -26.4016 -26.4016 -26.4001 -26.4001 -26.3332 -26.3332 -26.3301 -26.3301 -26.3110 -26.3110 -26.2984 -26.2984 -26.2797 -26.2797 -26.2716 -26.2716 3.3001 3.3001 4.5470 4.5470 5.3826 5.3826 5.4167 5.4167 9.2301 9.2301 9.3162 9.3162 9.6004 9.6004 9.6590 9.6590 10.6847 10.6847 11.0356 11.0356 11.1411 11.1411 11.3276 11.3276 11.4456 11.4456 11.7057 11.7057 11.7759 11.7759 12.1168 12.1168 12.4485 12.4485 12.6185 12.6185 12.9570 12.9570 13.2400 13.2400 13.4514 13.4514 13.5719 13.5719 13.6694 13.6694 14.2904 14.2904 14.5745 14.5745 14.6556 14.6556 15.0188 15.0188 15.6696 15.6696 16.1035 16.1035 16.4410 16.4410 16.9618 16.9618 17.3514 17.3514 18.0799 18.0799 18.3406 18.3406 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 0.9850 0.9850 0.1453 0.1453 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1553 0.1407 ( 6388 PWs) bands (ev): -57.3031 -57.3031 -57.3009 -57.3009 -57.2938 -57.2938 -57.2915 -57.2915 -29.7151 -29.7151 -29.7083 -29.7083 -29.6881 -29.6881 -29.6801 -29.6801 -26.4015 -26.4015 -26.4004 -26.4004 -26.3340 -26.3340 -26.3310 -26.3310 -26.3079 -26.3079 -26.2985 -26.2985 -26.2795 -26.2795 -26.2732 -26.2732 3.4675 3.4675 4.3840 4.3840 5.2847 5.2847 5.3914 5.3914 9.2000 9.2000 9.3386 9.3386 9.5368 9.5368 10.0897 10.0897 10.4643 10.4643 10.8469 10.8469 11.0650 11.0650 11.3664 11.3664 11.5530 11.5530 11.6844 11.6844 11.8700 11.8700 12.1387 12.1387 12.5006 12.5006 12.6326 12.6326 12.9231 12.9231 13.2593 13.2593 13.5067 13.5067 13.6893 13.6893 13.8525 13.8525 14.1245 14.1245 14.4153 14.4153 14.7391 14.7391 15.0454 15.0454 15.6545 15.6545 15.9362 15.9362 16.6183 16.6183 16.9507 16.9507 17.2138 17.2138 18.2199 18.2199 18.6500 18.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1553-0.2813 ( 6396 PWs) bands (ev): -57.3021 -57.3021 -57.3021 -57.3021 -57.2926 -57.2926 -57.2926 -57.2926 -29.7121 -29.7121 -29.7120 -29.7120 -29.6839 -29.6839 -29.6837 -29.6837 -26.4013 -26.4013 -26.4007 -26.4007 -26.3344 -26.3344 -26.3320 -26.3320 -26.3038 -26.3038 -26.2997 -26.2997 -26.2780 -26.2780 -26.2759 -26.2759 3.9093 3.9093 3.9096 3.9096 5.2992 5.2992 5.3016 5.3016 9.2668 9.2668 9.2910 9.2910 9.7650 9.7650 9.7843 9.7843 10.7981 10.7981 10.8159 10.8159 11.1005 11.1005 11.1041 11.1041 11.5385 11.5385 11.5434 11.5434 12.2166 12.2166 12.2781 12.2781 12.4217 12.4217 12.4249 12.4249 13.0956 13.0956 13.1810 13.1810 13.5649 13.5649 13.6393 13.6393 14.1177 14.1177 14.1276 14.1276 14.4722 14.4722 14.5096 14.5096 15.3409 15.3409 15.3451 15.3451 16.1636 16.1636 16.2301 16.2301 17.1844 17.1844 17.2160 17.2160 18.3431 18.3431 18.4068 18.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3106 0.0000 ( 6406 PWs) bands (ev): -57.2990 -57.2990 -57.2990 -57.2990 -57.2957 -57.2957 -57.2957 -57.2957 -29.7036 -29.7036 -29.7027 -29.7027 -29.6925 -29.6925 -29.6922 -29.6922 -26.3664 -26.3664 -26.3654 -26.3654 -26.3645 -26.3645 -26.3640 -26.3640 -26.3069 -26.3069 -26.3046 -26.3046 -26.2782 -26.2782 -26.2774 -26.2774 3.8833 3.8833 3.8903 3.8903 5.3454 5.3454 5.3766 5.3766 9.2461 9.2461 9.3539 9.3539 10.0587 10.0587 10.0732 10.0732 10.3722 10.3722 10.6061 10.6061 11.1368 11.1368 11.1546 11.1546 11.5470 11.5470 11.6418 11.6418 11.9285 11.9285 12.0039 12.0039 12.5141 12.5141 12.5159 12.5159 12.8453 12.8453 12.8773 12.8773 13.5688 13.5688 13.5982 13.5982 14.0593 14.0593 14.0806 14.0806 14.8022 14.8022 14.8145 14.8145 15.1864 15.1864 15.2351 15.2351 16.4746 16.4746 16.4930 16.4930 16.8897 16.8897 16.9636 16.9636 18.2723 18.2723 18.3099 18.3099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.3106 0.1407 ( 6392 PWs) bands (ev): -57.2989 -57.2989 -57.2989 -57.2989 -57.2958 -57.2958 -57.2958 -57.2958 -29.7031 -29.7031 -29.7024 -29.7024 -29.6928 -29.6928 -29.6926 -29.6926 -26.3680 -26.3680 -26.3675 -26.3675 -26.3629 -26.3629 -26.3623 -26.3623 -26.3057 -26.3057 -26.3040 -26.3040 -26.2788 -26.2788 -26.2783 -26.2783 3.9776 3.9776 3.9824 3.9824 5.2123 5.2123 5.2336 5.2336 9.1897 9.1897 9.2484 9.2484 9.8600 9.8600 9.8749 9.8749 10.5572 10.5572 10.6594 10.6594 11.3230 11.3230 11.3370 11.3370 11.6684 11.6684 11.6719 11.6719 12.0131 12.0131 12.0134 12.0134 12.6235 12.6235 12.6521 12.6521 12.8546 12.8546 12.8657 12.8657 13.5584 13.5584 13.5686 13.5686 14.1871 14.1871 14.2043 14.2043 14.4495 14.4495 14.4644 14.4644 15.4530 15.4530 15.5092 15.5092 16.1179 16.1179 16.1472 16.1472 17.4475 17.4475 17.4692 17.4692 18.1383 18.1383 18.1638 18.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.3106-0.2813 ( 6404 PWs) bands (ev): -57.2988 -57.2988 -57.2988 -57.2988 -57.2959 -57.2959 -57.2959 -57.2959 -29.7024 -29.7024 -29.7023 -29.7023 -29.6932 -29.6932 -29.6932 -29.6932 -26.3687 -26.3687 -26.3687 -26.3687 -26.3618 -26.3618 -26.3618 -26.3618 -26.3039 -26.3039 -26.3039 -26.3039 -26.2793 -26.2793 -26.2793 -26.2793 4.0981 4.0981 4.0981 4.0981 5.0599 5.0599 5.0599 5.0599 9.1826 9.1826 9.1826 9.1826 9.6855 9.6855 9.6855 9.6855 10.7832 10.7832 10.7832 10.7832 11.3140 11.3140 11.3140 11.3140 11.6410 11.6410 11.6410 11.6410 12.2938 12.2938 12.2938 12.2938 12.7610 12.7610 12.7610 12.7610 12.8488 12.8488 12.8488 12.8488 13.5032 13.5032 13.5032 13.5032 14.0343 14.0343 14.0343 14.0343 14.7334 14.7334 14.7335 14.7335 15.3126 15.3126 15.3126 15.3126 16.2640 16.2640 16.2640 16.2640 17.1685 17.1685 17.1685 17.1685 18.6640 18.6640 18.6640 18.6640 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 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 6406 PWs) bands (ev): -57.3040 -57.3040 -57.3029 -57.3029 -57.2912 -57.2912 -57.2899 -57.2899 -29.7197 -29.7197 -29.7163 -29.7163 -29.6830 -29.6830 -29.6788 -29.6788 -26.4171 -26.4171 -26.4166 -26.4166 -26.3289 -26.3289 -26.3253 -26.3253 -26.3013 -26.3013 -26.2967 -26.2967 -26.2792 -26.2792 -26.2758 -26.2758 4.0722 4.0722 5.0696 5.0696 5.1306 5.1306 5.3850 5.3850 9.0385 9.0385 9.1133 9.1133 9.5668 9.5668 9.8541 9.8541 9.9106 9.9106 10.3461 10.3461 11.0268 11.0268 11.5611 11.5611 11.6393 11.6393 11.6501 11.6501 12.1940 12.1940 12.3889 12.3889 12.5099 12.5099 12.7780 12.7780 13.0112 13.0112 13.1232 13.1232 13.6764 13.6764 13.8109 13.8109 13.9844 13.9844 14.0502 14.0502 14.1292 14.1292 14.3239 14.3239 14.4992 14.4992 14.9792 14.9792 15.9173 15.9173 16.1928 16.1928 17.1079 17.1079 17.4041 17.4041 17.9608 17.9608 18.1939 18.1939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1407 ( 6377 PWs) bands (ev): -57.3038 -57.3038 -57.3030 -57.3030 -57.2910 -57.2910 -57.2901 -57.2901 -29.7192 -29.7192 -29.7168 -29.7168 -29.6824 -29.6824 -29.6793 -29.6793 -26.4171 -26.4171 -26.4167 -26.4167 -26.3305 -26.3305 -26.3279 -26.3279 -26.2978 -26.2978 -26.2932 -26.2932 -26.2805 -26.2805 -26.2770 -26.2770 4.2053 4.2053 4.9273 4.9273 5.1482 5.1482 5.3433 5.3433 8.5506 8.5506 8.9753 8.9753 9.7038 9.7038 10.1584 10.1584 10.2420 10.2420 10.7431 10.7431 11.0482 11.0482 11.1696 11.1696 11.8426 11.8426 11.9419 11.9419 12.0137 12.0137 12.1927 12.1927 12.2559 12.2559 12.6458 12.6458 13.0385 13.0385 13.3006 13.3006 13.6830 13.6830 13.7966 13.7966 13.9612 13.9612 14.0520 14.0520 14.1482 14.1482 14.3387 14.3387 14.4900 14.4900 14.7491 14.7491 15.8718 15.8718 16.1755 16.1755 17.3340 17.3340 17.3778 17.3778 17.7824 17.7824 18.2354 18.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2813 ( 6362 PWs) bands (ev): -57.3034 -57.3034 -57.3034 -57.3034 -57.2905 -57.2905 -57.2905 -57.2905 -29.7181 -29.7181 -29.7181 -29.7181 -29.6808 -29.6808 -29.6808 -29.6808 -26.4170 -26.4170 -26.4168 -26.4168 -26.3316 -26.3316 -26.3304 -26.3304 -26.2939 -26.2939 -26.2899 -26.2899 -26.2819 -26.2819 -26.2789 -26.2789 4.5491 4.5491 4.5501 4.5501 5.2436 5.2436 5.2478 5.2478 8.5075 8.5075 8.5184 8.5184 10.1180 10.1180 10.1670 10.1670 10.7276 10.7276 10.7583 10.7583 11.3071 11.3071 11.3097 11.3097 11.6516 11.6516 11.6944 11.6944 11.9533 11.9533 11.9716 11.9716 12.2568 12.2568 12.3314 12.3314 13.2363 13.2363 13.2796 13.2796 13.7393 13.7393 13.7870 13.7870 13.9934 13.9934 14.0586 14.0586 14.2424 14.2424 14.3238 14.3238 14.5524 14.5524 14.5688 14.5688 16.1290 16.1290 16.1479 16.1479 17.0516 17.0516 17.1012 17.1012 17.8559 17.8559 17.9066 17.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.9901 0.9901 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 = 0.4286 0.1553-0.0000 ( 6403 PWs) bands (ev): -57.3021 -57.3021 -57.3010 -57.3010 -57.2930 -57.2930 -57.2918 -57.2918 -29.7142 -29.7142 -29.7106 -29.7106 -29.6882 -29.6882 -29.6841 -29.6841 -26.4026 -26.4026 -26.4021 -26.4021 -26.3364 -26.3364 -26.3352 -26.3352 -26.3035 -26.3035 -26.2979 -26.2979 -26.2845 -26.2845 -26.2802 -26.2802 4.2299 4.2299 4.9918 4.9918 5.1214 5.1214 5.3193 5.3193 9.1086 9.1086 9.2637 9.2637 9.4282 9.4282 9.5308 9.5308 10.3483 10.3483 10.6948 10.6948 10.9632 10.9632 11.2185 11.2185 11.3412 11.3412 11.5445 11.5445 12.0908 12.0908 12.2839 12.2839 12.5221 12.5221 12.5677 12.5677 12.8906 12.8906 12.9846 12.9846 13.7514 13.7514 13.9060 13.9060 14.0487 14.0487 14.2794 14.2794 14.3213 14.3213 14.5070 14.5070 14.6381 14.6381 14.8434 14.8434 16.0185 16.0185 16.3112 16.3112 16.6675 16.6675 17.0249 17.0249 18.1107 18.1107 18.5143 18.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3794 0.3794 0.0000 0.0000 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 = 0.4286 0.1553 0.1407 ( 6391 PWs) bands (ev): -57.3020 -57.3020 -57.3012 -57.3012 -57.2928 -57.2928 -57.2920 -57.2920 -29.7137 -29.7137 -29.7112 -29.7112 -29.6876 -29.6876 -29.6846 -29.6846 -26.4026 -26.4026 -26.4022 -26.4022 -26.3375 -26.3375 -26.3364 -26.3364 -26.3012 -26.3012 -26.2968 -26.2968 -26.2844 -26.2844 -26.2810 -26.2810 4.3460 4.3460 4.8996 4.8996 5.1541 5.1541 5.2764 5.2764 8.6752 8.6752 8.9271 8.9271 9.5158 9.5158 9.8464 9.8464 10.4621 10.4621 10.8971 10.8971 10.9890 10.9890 11.2731 11.2731 11.5839 11.5839 11.7045 11.7045 11.9495 11.9495 12.1173 12.1173 12.3745 12.3745 12.6616 12.6616 12.8961 12.8961 13.1668 13.1668 13.8276 13.8276 13.9122 13.9122 13.9651 13.9651 14.1526 14.1526 14.3509 14.3509 14.4491 14.4491 14.6322 14.6322 14.6817 14.6817 16.0037 16.0037 16.3855 16.3855 17.1715 17.1715 17.5009 17.5009 18.1218 18.1218 18.4708 18.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4861 0.4861 0.0243 0.0243 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 = 0.4286 0.1553-0.2813 ( 6408 PWs) bands (ev): -57.3016 -57.3016 -57.3016 -57.3016 -57.2924 -57.2924 -57.2924 -57.2924 -29.7125 -29.7125 -29.7125 -29.7125 -29.6861 -29.6861 -29.6860 -29.6860 -26.4027 -26.4027 -26.4024 -26.4024 -26.3385 -26.3385 -26.3376 -26.3376 -26.2985 -26.2985 -26.2962 -26.2962 -26.2839 -26.2839 -26.2823 -26.2823 4.6304 4.6304 4.6315 4.6315 5.2115 5.2115 5.2148 5.2148 8.5686 8.5686 8.5779 8.5779 9.6571 9.6571 9.6694 9.6694 10.9355 10.9355 10.9422 10.9422 11.2918 11.2918 11.3013 11.3013 11.5897 11.5897 11.6186 11.6186 11.8721 11.8721 11.9050 11.9050 12.4873 12.4873 12.5108 12.5108 13.2106 13.2106 13.2443 13.2443 13.7918 13.7918 13.8222 13.8222 14.0529 14.0529 14.0718 14.0718 14.3166 14.3166 14.3282 14.3282 14.6083 14.6083 14.6164 14.6164 16.3811 16.3811 16.4072 16.4072 17.4086 17.4086 17.4636 17.4636 18.4547 18.4547 18.4906 18.4906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8455 0.8455 0.7513 0.7513 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 = 0.4286-0.3106-0.0000 ( 6394 PWs) bands (ev): -57.2976 -57.2976 -57.2976 -57.2976 -57.2964 -57.2964 -57.2964 -57.2964 -29.7015 -29.7015 -29.7006 -29.7006 -29.6975 -29.6975 -29.6969 -29.6969 -26.3682 -26.3682 -26.3676 -26.3676 -26.3673 -26.3673 -26.3669 -26.3669 -26.2995 -26.2995 -26.2974 -26.2974 -26.2892 -26.2892 -26.2877 -26.2877 4.6069 4.6069 4.6248 4.6248 5.2028 5.2028 5.2336 5.2336 9.1828 9.1828 9.2281 9.2281 9.5023 9.5023 9.5123 9.5123 10.6119 10.6119 10.7186 10.7186 11.0044 11.0044 11.0243 11.0243 11.3908 11.3908 11.3941 11.3941 11.7979 11.7979 11.8601 11.8601 12.5157 12.5157 12.5376 12.5376 12.7762 12.7762 12.8237 12.8237 13.9674 13.9674 13.9817 13.9817 14.1665 14.1665 14.1893 14.1893 14.6306 14.6306 14.6337 14.6337 14.7909 14.7909 14.8388 14.8388 16.2598 16.2598 16.3225 16.3225 16.4612 16.4612 16.4729 16.4729 18.8507 18.8507 18.9286 18.9286 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 0.5153 0.5153 0.4590 0.4590 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.3106 0.1407 ( 6410 PWs) bands (ev): -57.2976 -57.2976 -57.2975 -57.2975 -57.2964 -57.2964 -57.2964 -57.2964 -29.7013 -29.7013 -29.7006 -29.7006 -29.6975 -29.6975 -29.6971 -29.6971 -26.3709 -26.3709 -26.3703 -26.3703 -26.3651 -26.3651 -26.3645 -26.3645 -26.2996 -26.2996 -26.2981 -26.2981 -26.2881 -26.2881 -26.2871 -26.2871 4.6614 4.6614 4.6742 4.6742 5.1850 5.1850 5.2070 5.2070 8.9507 8.9507 8.9665 8.9665 9.3087 9.3087 9.3135 9.3135 10.8301 10.8301 10.8748 10.8748 11.2217 11.2217 11.2426 11.2426 11.4880 11.4880 11.5047 11.5047 11.7451 11.7451 11.7976 11.7976 12.6705 12.6705 12.6886 12.6886 12.8737 12.8737 12.9006 12.9006 13.9383 13.9383 13.9441 13.9441 14.2143 14.2143 14.2189 14.2189 14.3682 14.3682 14.3820 14.3820 14.7250 14.7250 14.7657 14.7657 16.4434 16.4434 16.4714 16.4714 17.0966 17.0966 17.1406 17.1406 18.5846 18.5846 18.6676 18.6676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3106-0.2813 ( 6400 PWs) bands (ev): -57.2975 -57.2975 -57.2975 -57.2975 -57.2965 -57.2965 -57.2965 -57.2965 -29.7008 -29.7008 -29.7008 -29.7008 -29.6975 -29.6975 -29.6974 -29.6974 -26.3720 -26.3720 -26.3720 -26.3720 -26.3639 -26.3639 -26.3639 -26.3639 -26.2991 -26.2991 -26.2991 -26.2991 -26.2869 -26.2869 -26.2869 -26.2869 4.7290 4.7290 4.7290 4.7290 5.1645 5.1645 5.1645 5.1645 8.7759 8.7759 8.7759 8.7759 9.1383 9.1383 9.1383 9.1383 11.0259 11.0259 11.0259 11.0259 11.3332 11.3332 11.3332 11.3332 11.5842 11.5842 11.5842 11.5842 11.7405 11.7405 11.7405 11.7405 12.9019 12.9019 12.9019 12.9019 12.9895 12.9895 12.9895 12.9895 13.8870 13.8870 13.8870 13.8870 14.0640 14.0640 14.0640 14.0640 14.4559 14.4559 14.4559 14.4559 14.5432 14.5432 14.5432 14.5432 17.0278 17.0278 17.0278 17.0278 17.6179 17.6179 17.6179 17.6179 18.4379 18.4379 18.4379 18.4379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9985 0.9985 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 0.1553-0.1407 ( 6383 PWs) bands (ev): -57.3045 -57.3045 -57.3012 -57.3012 -57.2949 -57.2949 -57.2913 -57.2913 -29.7156 -29.7156 -29.7052 -29.7052 -29.6867 -29.6867 -29.6744 -29.6744 -26.4001 -26.4001 -26.3974 -26.3974 -26.3259 -26.3259 -26.3230 -26.3230 -26.3146 -26.3146 -26.3015 -26.3015 -26.2704 -26.2704 -26.2633 -26.2633 2.6424 2.6424 3.8052 3.8052 4.9554 4.9554 5.2852 5.2852 8.9004 8.9004 9.5287 9.5287 9.6983 9.6983 10.8693 10.8693 10.9013 10.9013 11.2359 11.2359 11.2743 11.2743 11.3788 11.3788 11.6358 11.6358 11.9910 11.9910 12.1818 12.1818 12.5432 12.5432 12.6300 12.6300 12.7756 12.7756 12.8538 12.8538 13.2001 13.2001 13.4588 13.4588 13.5534 13.5534 13.8943 13.8943 14.0722 14.0722 14.1204 14.1204 14.4836 14.4836 15.6889 15.6889 15.8846 15.8846 16.6562 16.6562 17.0799 17.0799 17.5533 17.5533 17.9261 17.9261 18.3373 18.3373 18.9250 18.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.1407 ( 6371 PWs) bands (ev): -57.3059 -57.3059 -57.3028 -57.3028 -57.2928 -57.2928 -57.2895 -57.2895 -29.7211 -29.7211 -29.7116 -29.7116 -29.6824 -29.6824 -29.6705 -29.6705 -26.4156 -26.4156 -26.4134 -26.4134 -26.3237 -26.3237 -26.3140 -26.3140 -26.3051 -26.3051 -26.2949 -26.2949 -26.2728 -26.2728 -26.2644 -26.2644 2.6207 2.6207 3.9832 3.9832 5.3754 5.3754 5.6050 5.6050 8.5525 8.5525 9.6973 9.6973 10.0471 10.0471 10.3514 10.3514 10.6893 10.6893 10.8114 10.8114 10.8930 10.8930 11.3385 11.3385 11.7075 11.7075 11.7894 11.7894 12.1851 12.1851 12.3327 12.3327 12.4307 12.4307 12.6439 12.6439 13.1242 13.1242 13.3373 13.3373 13.6052 13.6052 13.8717 13.8717 13.9477 13.9477 13.9944 13.9944 14.3330 14.3330 14.3850 14.3850 14.9591 14.9591 15.8236 15.8236 16.4493 16.4493 16.9414 16.9414 17.3375 17.3375 17.7124 17.7124 18.4647 18.4647 18.6846 18.6846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.1553-0.0000 ( 6377 PWs) bands (ev): -57.3046 -57.3046 -57.3000 -57.3000 -57.2957 -57.2957 -57.2908 -57.2908 -29.7171 -29.7171 -29.7027 -29.7027 -29.6909 -29.6909 -29.6742 -29.6742 -26.4009 -26.4009 -26.3979 -26.3979 -26.3286 -26.3286 -26.3245 -26.3245 -26.3167 -26.3167 -26.2999 -26.2999 -26.2730 -26.2730 -26.2639 -26.2639 2.6670 2.6670 4.1854 4.1854 5.1861 5.1861 5.3596 5.3596 8.7571 8.7571 9.3654 9.3654 9.7858 9.7858 10.7579 10.7579 10.8727 10.8727 11.0549 11.0549 11.1457 11.1457 11.2157 11.2157 11.6463 11.6463 11.7029 11.7029 12.0654 12.0654 12.4201 12.4201 12.7931 12.7931 12.8771 12.8771 13.0041 13.0041 13.0845 13.0845 13.3127 13.3127 13.6772 13.6772 13.8338 13.8338 14.1481 14.1481 14.4961 14.4961 14.5882 14.5882 14.8715 14.8715 15.6502 15.6502 16.8291 16.8291 16.9187 16.9187 17.4672 17.4672 17.7515 17.7515 17.8844 17.8844 18.2580 18.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9600 0.9600 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.1553-0.1407 ( 6381 PWs) bands (ev): -57.3041 -57.3041 -57.3011 -57.3011 -57.2946 -57.2946 -57.2914 -57.2914 -29.7156 -29.7156 -29.7060 -29.7060 -29.6872 -29.6872 -29.6761 -29.6761 -26.4004 -26.4004 -26.3983 -26.3983 -26.3287 -26.3287 -26.3251 -26.3251 -26.3130 -26.3130 -26.3007 -26.3007 -26.2731 -26.2731 -26.2662 -26.2662 2.8567 2.8567 3.9622 3.9622 5.0687 5.0687 5.3323 5.3323 9.0509 9.0509 9.5610 9.5610 9.6974 9.6974 10.5691 10.5691 10.9023 10.9023 11.0724 11.0724 11.1919 11.1919 11.3187 11.3187 11.5514 11.5514 11.6502 11.6502 11.9462 11.9462 12.5065 12.5065 12.6782 12.6782 12.7900 12.7900 13.0035 13.0035 13.1321 13.1321 13.3551 13.3551 13.6259 13.6259 13.9619 13.9619 14.0895 14.0895 14.2850 14.2850 14.5473 14.5473 15.3569 15.3569 15.7801 15.7801 16.6438 16.6438 16.8346 16.8346 17.3745 17.3745 17.6280 17.6280 18.1977 18.1977 18.5435 18.5435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.1553-0.1407 ( 6381 PWs) bands (ev): -57.3041 -57.3041 -57.3011 -57.3011 -57.2946 -57.2946 -57.2914 -57.2914 -29.7156 -29.7156 -29.7060 -29.7060 -29.6872 -29.6872 -29.6761 -29.6761 -26.4004 -26.4004 -26.3983 -26.3983 -26.3287 -26.3287 -26.3251 -26.3251 -26.3130 -26.3130 -26.3007 -26.3007 -26.2731 -26.2731 -26.2662 -26.2662 2.8567 2.8567 3.9622 3.9622 5.0687 5.0687 5.3323 5.3323 9.0509 9.0509 9.5610 9.5610 9.6974 9.6974 10.5691 10.5691 10.9023 10.9023 11.0724 11.0724 11.1919 11.1919 11.3187 11.3187 11.5514 11.5514 11.6502 11.6502 11.9462 11.9462 12.5065 12.5065 12.6782 12.6782 12.7900 12.7900 13.0035 13.0035 13.1321 13.1321 13.3551 13.3551 13.6259 13.6259 13.9619 13.9619 14.0895 14.0895 14.2850 14.2850 14.5473 14.5473 15.3569 15.3569 15.7801 15.7801 16.6438 16.6438 16.8346 16.8346 17.3745 17.3745 17.6280 17.6280 18.1977 18.1977 18.5434 18.5434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 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 =-0.1429-0.1553 0.1407 ( 6381 PWs) bands (ev): -57.3041 -57.3041 -57.3011 -57.3011 -57.2946 -57.2946 -57.2914 -57.2914 -29.7156 -29.7156 -29.7060 -29.7060 -29.6872 -29.6872 -29.6761 -29.6761 -26.4004 -26.4004 -26.3983 -26.3983 -26.3287 -26.3287 -26.3251 -26.3251 -26.3130 -26.3130 -26.3007 -26.3007 -26.2731 -26.2731 -26.2662 -26.2662 2.8567 2.8567 3.9622 3.9622 5.0687 5.0687 5.3323 5.3323 9.0509 9.0509 9.5610 9.5610 9.6974 9.6974 10.5691 10.5691 10.9023 10.9023 11.0724 11.0724 11.1919 11.1919 11.3187 11.3187 11.5514 11.5514 11.6502 11.6502 11.9462 11.9462 12.5065 12.5065 12.6782 12.6782 12.7900 12.7900 13.0035 13.0035 13.1321 13.1321 13.3551 13.3551 13.6259 13.6259 13.9619 13.9619 14.0895 14.0895 14.2850 14.2850 14.5473 14.5473 15.3569 15.3569 15.7801 15.7801 16.6438 16.6438 16.8346 16.8346 17.3745 17.3745 17.6280 17.6280 18.1977 18.1977 18.5435 18.5435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.1553 0.2813 ( 6362 PWs) bands (ev): -57.3028 -57.3028 -57.3028 -57.3028 -57.2928 -57.2928 -57.2928 -57.2928 -29.7114 -29.7114 -29.7114 -29.7114 -29.6811 -29.6811 -29.6810 -29.6810 -26.3995 -26.3995 -26.3991 -26.3991 -26.3285 -26.3285 -26.3257 -26.3257 -26.3073 -26.3073 -26.3036 -26.3036 -26.2714 -26.2714 -26.2702 -26.2702 3.3695 3.3695 3.3699 3.3699 5.1626 5.1626 5.1632 5.1632 9.3846 9.3846 9.3985 9.3985 10.2248 10.2248 10.2278 10.2278 10.7897 10.7897 10.8471 10.8471 11.3961 11.3961 11.4025 11.4025 11.5252 11.5252 11.5413 11.5413 12.3228 12.3228 12.3295 12.3295 12.5762 12.5762 12.6062 12.6062 12.9798 12.9798 13.0545 13.0545 13.4582 13.4582 13.5066 13.5066 13.9982 13.9982 14.0267 14.0267 14.4611 14.4611 14.5003 14.5003 15.8751 15.8751 15.9598 15.9598 16.3611 16.3611 16.4075 16.4075 17.4789 17.4789 17.5383 17.5383 18.2518 18.2518 18.3806 18.3806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3106-0.1407 ( 6376 PWs) bands (ev): -57.3000 -57.3000 -57.3000 -57.3000 -57.2955 -57.2955 -57.2955 -57.2955 -29.7035 -29.7035 -29.7030 -29.7030 -29.6889 -29.6889 -29.6888 -29.6888 -26.3647 -26.3647 -26.3643 -26.3643 -26.3604 -26.3604 -26.3601 -26.3601 -26.3086 -26.3086 -26.3074 -26.3074 -26.2708 -26.2708 -26.2706 -26.2706 3.4714 3.4714 3.4725 3.4725 4.9896 4.9896 5.0017 5.0017 9.2663 9.2663 9.2996 9.2996 10.3406 10.3406 10.3440 10.3440 10.9404 10.9404 11.0021 11.0021 11.2814 11.2814 11.3060 11.3060 11.7482 11.7482 11.7663 11.7663 12.2054 12.2054 12.2148 12.2148 12.7408 12.7408 12.7799 12.7799 12.9832 12.9832 12.9859 12.9859 13.3272 13.3272 13.3384 13.3384 14.0284 14.0284 14.0749 14.0749 14.4520 14.4520 14.4562 14.4562 15.9414 15.9414 15.9726 15.9726 16.4581 16.4581 16.5134 16.5134 17.3247 17.3247 17.3249 17.3249 18.4127 18.4127 18.4940 18.4940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.1407 ( 6374 PWs) bands (ev): -57.3049 -57.3049 -57.3028 -57.3028 -57.2920 -57.2920 -57.2897 -57.2897 -29.7206 -29.7206 -29.7139 -29.7139 -29.6831 -29.6831 -29.6747 -29.6747 -26.4163 -26.4163 -26.4151 -26.4151 -26.3280 -26.3280 -26.3209 -26.3209 -26.3026 -26.3026 -26.2932 -26.2932 -26.2776 -26.2776 -26.2705 -26.2705 3.2630 3.2630 4.4269 4.4269 5.4474 5.4474 5.5271 5.5271 9.1224 9.1224 9.2452 9.2452 9.8420 9.8420 10.0011 10.0011 10.4915 10.4915 10.7174 10.7174 10.9405 10.9405 11.1871 11.1871 11.5185 11.5185 11.8234 11.8234 11.9161 11.9161 12.1717 12.1717 12.3614 12.3614 12.5203 12.5203 13.0393 13.0393 13.4966 13.4966 13.6263 13.6263 13.6794 13.6794 13.9650 13.9650 14.0071 14.0071 14.4051 14.4051 14.6373 14.6373 14.7329 14.7329 15.6899 15.6899 15.8622 15.8622 16.7966 16.7966 17.2180 17.2180 17.6247 17.6247 17.9346 17.9346 17.9696 17.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3945 0.3945 0.0006 0.0006 0.0000 0.0000 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 =-0.2857 0.1553 0.0000 ( 6393 PWs) bands (ev): -57.3035 -57.3035 -57.3003 -57.3003 -57.2945 -57.2945 -57.2911 -57.2911 -29.7162 -29.7162 -29.7063 -29.7063 -29.6904 -29.6904 -29.6787 -29.6787 -26.4016 -26.4016 -26.4001 -26.4001 -26.3332 -26.3332 -26.3301 -26.3301 -26.3110 -26.3110 -26.2984 -26.2984 -26.2797 -26.2797 -26.2716 -26.2716 3.3001 3.3001 4.5470 4.5470 5.3826 5.3826 5.4167 5.4167 9.2301 9.2301 9.3162 9.3162 9.6004 9.6004 9.6590 9.6590 10.6847 10.6847 11.0356 11.0356 11.1411 11.1411 11.3276 11.3276 11.4456 11.4456 11.7057 11.7057 11.7759 11.7759 12.1168 12.1168 12.4485 12.4485 12.6185 12.6185 12.9570 12.9570 13.2400 13.2400 13.4514 13.4514 13.5719 13.5719 13.6694 13.6694 14.2904 14.2904 14.5745 14.5745 14.6556 14.6556 15.0188 15.0188 15.6696 15.6696 16.1035 16.1035 16.4410 16.4410 16.9618 16.9618 17.3514 17.3514 18.0799 18.0799 18.3406 18.3406 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 0.9850 0.9850 0.1453 0.1453 0.0000 0.0000 0.0000 0.0000 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 =-0.2857 0.1553-0.1407 ( 6388 PWs) bands (ev): -57.3031 -57.3031 -57.3009 -57.3009 -57.2938 -57.2938 -57.2915 -57.2915 -29.7151 -29.7151 -29.7083 -29.7083 -29.6881 -29.6881 -29.6801 -29.6801 -26.4015 -26.4015 -26.4004 -26.4004 -26.3340 -26.3340 -26.3310 -26.3310 -26.3079 -26.3079 -26.2985 -26.2985 -26.2795 -26.2795 -26.2732 -26.2732 3.4675 3.4675 4.3840 4.3840 5.2847 5.2847 5.3914 5.3914 9.2000 9.2000 9.3386 9.3386 9.5368 9.5368 10.0897 10.0897 10.4643 10.4643 10.8469 10.8469 11.0650 11.0650 11.3664 11.3664 11.5530 11.5530 11.6844 11.6844 11.8700 11.8700 12.1387 12.1387 12.5006 12.5006 12.6326 12.6326 12.9231 12.9231 13.2593 13.2593 13.5067 13.5067 13.6893 13.6893 13.8525 13.8525 14.1245 14.1245 14.4153 14.4153 14.7391 14.7391 15.0454 15.0454 15.6545 15.6545 15.9361 15.9361 16.6183 16.6183 16.9507 16.9507 17.2138 17.2138 18.2199 18.2199 18.6500 18.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.1553-0.1407 ( 6388 PWs) bands (ev): -57.3031 -57.3031 -57.3009 -57.3009 -57.2938 -57.2938 -57.2915 -57.2915 -29.7151 -29.7151 -29.7083 -29.7083 -29.6881 -29.6881 -29.6801 -29.6801 -26.4015 -26.4015 -26.4004 -26.4004 -26.3340 -26.3340 -26.3310 -26.3310 -26.3079 -26.3079 -26.2985 -26.2985 -26.2795 -26.2795 -26.2732 -26.2732 3.4675 3.4675 4.3840 4.3840 5.2847 5.2847 5.3914 5.3914 9.2000 9.2000 9.3386 9.3386 9.5368 9.5368 10.0897 10.0897 10.4643 10.4643 10.8469 10.8469 11.0650 11.0650 11.3664 11.3664 11.5530 11.5530 11.6844 11.6844 11.8700 11.8700 12.1387 12.1387 12.5006 12.5006 12.6326 12.6326 12.9231 12.9231 13.2593 13.2593 13.5067 13.5067 13.6893 13.6893 13.8525 13.8525 14.1245 14.1245 14.4153 14.4153 14.7391 14.7391 15.0454 15.0454 15.6545 15.6545 15.9362 15.9362 16.6183 16.6183 16.9507 16.9507 17.2138 17.2138 18.2199 18.2199 18.6500 18.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 =-0.2857-0.1553 0.1407 ( 6388 PWs) bands (ev): -57.3031 -57.3031 -57.3009 -57.3009 -57.2938 -57.2938 -57.2915 -57.2915 -29.7151 -29.7151 -29.7083 -29.7083 -29.6881 -29.6881 -29.6801 -29.6801 -26.4015 -26.4015 -26.4004 -26.4004 -26.3340 -26.3340 -26.3310 -26.3310 -26.3079 -26.3079 -26.2985 -26.2985 -26.2795 -26.2795 -26.2732 -26.2732 3.4675 3.4675 4.3840 4.3840 5.2847 5.2847 5.3914 5.3914 9.2000 9.2000 9.3386 9.3386 9.5368 9.5368 10.0897 10.0897 10.4643 10.4643 10.8469 10.8469 11.0650 11.0650 11.3664 11.3664 11.5530 11.5530 11.6844 11.6844 11.8700 11.8700 12.1387 12.1387 12.5006 12.5006 12.6326 12.6326 12.9231 12.9231 13.2593 13.2593 13.5067 13.5067 13.6893 13.6893 13.8525 13.8525 14.1245 14.1245 14.4153 14.4153 14.7391 14.7391 15.0454 15.0454 15.6545 15.6545 15.9361 15.9361 16.6183 16.6183 16.9507 16.9507 17.2138 17.2138 18.2199 18.2199 18.6500 18.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 =-0.2857 0.1553 0.2813 ( 6396 PWs) bands (ev): -57.3021 -57.3021 -57.3021 -57.3021 -57.2926 -57.2926 -57.2926 -57.2926 -29.7121 -29.7121 -29.7120 -29.7120 -29.6839 -29.6839 -29.6837 -29.6837 -26.4013 -26.4013 -26.4007 -26.4007 -26.3344 -26.3344 -26.3320 -26.3320 -26.3038 -26.3038 -26.2997 -26.2997 -26.2780 -26.2780 -26.2759 -26.2759 3.9093 3.9093 3.9096 3.9096 5.2992 5.2992 5.3016 5.3016 9.2668 9.2668 9.2910 9.2910 9.7650 9.7650 9.7843 9.7843 10.7981 10.7981 10.8159 10.8159 11.1005 11.1005 11.1041 11.1041 11.5385 11.5385 11.5433 11.5433 12.2166 12.2166 12.2781 12.2781 12.4217 12.4217 12.4249 12.4249 13.0956 13.0956 13.1810 13.1810 13.5649 13.5649 13.6393 13.6393 14.1177 14.1177 14.1276 14.1276 14.4722 14.4722 14.5096 14.5096 15.3409 15.3409 15.3451 15.3451 16.1636 16.1636 16.2301 16.2301 17.1844 17.1844 17.2160 17.2160 18.3431 18.3431 18.4068 18.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3106-0.1407 ( 6392 PWs) bands (ev): -57.2989 -57.2989 -57.2989 -57.2989 -57.2958 -57.2958 -57.2958 -57.2958 -29.7031 -29.7031 -29.7024 -29.7024 -29.6928 -29.6928 -29.6926 -29.6926 -26.3680 -26.3680 -26.3675 -26.3675 -26.3629 -26.3629 -26.3623 -26.3623 -26.3057 -26.3057 -26.3040 -26.3040 -26.2788 -26.2788 -26.2783 -26.2783 3.9776 3.9776 3.9824 3.9824 5.2123 5.2123 5.2336 5.2336 9.1897 9.1897 9.2484 9.2484 9.8600 9.8600 9.8749 9.8749 10.5572 10.5572 10.6594 10.6594 11.3230 11.3230 11.3370 11.3370 11.6684 11.6684 11.6719 11.6719 12.0131 12.0131 12.0134 12.0134 12.6235 12.6235 12.6521 12.6521 12.8546 12.8546 12.8657 12.8657 13.5584 13.5584 13.5686 13.5686 14.1871 14.1871 14.2043 14.2043 14.4495 14.4495 14.4644 14.4644 15.4530 15.4530 15.5092 15.5092 16.1179 16.1179 16.1472 16.1472 17.4475 17.4475 17.4692 17.4692 18.1383 18.1383 18.1638 18.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.1407 ( 6377 PWs) bands (ev): -57.3038 -57.3038 -57.3030 -57.3030 -57.2910 -57.2910 -57.2901 -57.2901 -29.7192 -29.7192 -29.7168 -29.7168 -29.6824 -29.6824 -29.6793 -29.6793 -26.4171 -26.4171 -26.4167 -26.4167 -26.3305 -26.3305 -26.3279 -26.3279 -26.2978 -26.2978 -26.2932 -26.2932 -26.2805 -26.2805 -26.2770 -26.2770 4.2053 4.2053 4.9273 4.9273 5.1482 5.1482 5.3433 5.3433 8.5506 8.5506 8.9753 8.9753 9.7038 9.7038 10.1584 10.1584 10.2420 10.2420 10.7431 10.7431 11.0482 11.0482 11.1696 11.1696 11.8426 11.8426 11.9419 11.9419 12.0137 12.0137 12.1927 12.1927 12.2559 12.2559 12.6458 12.6458 13.0385 13.0385 13.3006 13.3006 13.6830 13.6830 13.7966 13.7966 13.9612 13.9612 14.0520 14.0520 14.1482 14.1482 14.3387 14.3387 14.4900 14.4900 14.7491 14.7491 15.8718 15.8718 16.1756 16.1756 17.3340 17.3340 17.3778 17.3778 17.7824 17.7824 18.2354 18.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1553 0.0000 ( 6403 PWs) bands (ev): -57.3021 -57.3021 -57.3010 -57.3010 -57.2930 -57.2930 -57.2918 -57.2918 -29.7142 -29.7142 -29.7106 -29.7106 -29.6882 -29.6882 -29.6841 -29.6841 -26.4026 -26.4026 -26.4021 -26.4021 -26.3364 -26.3364 -26.3352 -26.3352 -26.3035 -26.3035 -26.2979 -26.2979 -26.2845 -26.2845 -26.2802 -26.2802 4.2299 4.2299 4.9918 4.9918 5.1214 5.1214 5.3193 5.3193 9.1086 9.1086 9.2637 9.2637 9.4282 9.4282 9.5308 9.5308 10.3483 10.3483 10.6948 10.6948 10.9632 10.9632 11.2185 11.2185 11.3412 11.3412 11.5445 11.5445 12.0908 12.0908 12.2839 12.2839 12.5221 12.5221 12.5677 12.5677 12.8906 12.8906 12.9846 12.9846 13.7514 13.7514 13.9060 13.9060 14.0487 14.0487 14.2794 14.2794 14.3213 14.3213 14.5070 14.5070 14.6381 14.6381 14.8434 14.8434 16.0184 16.0184 16.3112 16.3112 16.6675 16.6675 17.0249 17.0249 18.1107 18.1107 18.5143 18.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3794 0.3794 0.0000 0.0000 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 =-0.4286 0.1553-0.1407 ( 6391 PWs) bands (ev): -57.3020 -57.3020 -57.3012 -57.3012 -57.2928 -57.2928 -57.2920 -57.2920 -29.7137 -29.7137 -29.7112 -29.7112 -29.6876 -29.6876 -29.6846 -29.6846 -26.4026 -26.4026 -26.4022 -26.4022 -26.3375 -26.3375 -26.3364 -26.3364 -26.3012 -26.3012 -26.2968 -26.2968 -26.2844 -26.2844 -26.2810 -26.2810 4.3460 4.3460 4.8996 4.8996 5.1541 5.1541 5.2764 5.2764 8.6752 8.6752 8.9271 8.9271 9.5158 9.5158 9.8464 9.8464 10.4621 10.4621 10.8971 10.8971 10.9890 10.9890 11.2731 11.2731 11.5839 11.5839 11.7045 11.7045 11.9495 11.9495 12.1173 12.1173 12.3745 12.3745 12.6616 12.6616 12.8961 12.8961 13.1668 13.1668 13.8276 13.8276 13.9122 13.9122 13.9651 13.9651 14.1526 14.1526 14.3509 14.3509 14.4491 14.4491 14.6322 14.6322 14.6817 14.6817 16.0037 16.0037 16.3855 16.3855 17.1715 17.1715 17.5009 17.5009 18.1218 18.1218 18.4708 18.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4860 0.4860 0.0243 0.0243 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 = 0.4286-0.1553-0.1407 ( 6391 PWs) bands (ev): -57.3020 -57.3020 -57.3012 -57.3012 -57.2928 -57.2928 -57.2920 -57.2920 -29.7137 -29.7137 -29.7112 -29.7112 -29.6876 -29.6876 -29.6846 -29.6846 -26.4026 -26.4026 -26.4022 -26.4022 -26.3375 -26.3375 -26.3364 -26.3364 -26.3012 -26.3012 -26.2968 -26.2968 -26.2844 -26.2844 -26.2810 -26.2810 4.3460 4.3460 4.8996 4.8996 5.1541 5.1541 5.2764 5.2764 8.6752 8.6752 8.9271 8.9271 9.5158 9.5158 9.8464 9.8464 10.4621 10.4621 10.8971 10.8971 10.9890 10.9890 11.2731 11.2731 11.5839 11.5839 11.7045 11.7045 11.9495 11.9495 12.1173 12.1173 12.3745 12.3745 12.6616 12.6616 12.8961 12.8961 13.1668 13.1668 13.8276 13.8276 13.9122 13.9122 13.9651 13.9651 14.1526 14.1526 14.3509 14.3509 14.4491 14.4491 14.6322 14.6322 14.6817 14.6817 16.0037 16.0037 16.3855 16.3855 17.1715 17.1715 17.5009 17.5009 18.1218 18.1218 18.4708 18.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4861 0.4861 0.0243 0.0243 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 =-0.4286-0.1553 0.1407 ( 6391 PWs) bands (ev): -57.3020 -57.3020 -57.3012 -57.3012 -57.2928 -57.2928 -57.2920 -57.2920 -29.7137 -29.7137 -29.7112 -29.7112 -29.6876 -29.6876 -29.6846 -29.6846 -26.4026 -26.4026 -26.4022 -26.4022 -26.3375 -26.3375 -26.3364 -26.3364 -26.3012 -26.3012 -26.2968 -26.2968 -26.2844 -26.2844 -26.2810 -26.2810 4.3460 4.3460 4.8996 4.8996 5.1541 5.1541 5.2764 5.2764 8.6752 8.6752 8.9271 8.9271 9.5158 9.5158 9.8464 9.8464 10.4621 10.4621 10.8971 10.8971 10.9890 10.9890 11.2731 11.2731 11.5839 11.5839 11.7045 11.7045 11.9495 11.9495 12.1173 12.1173 12.3745 12.3745 12.6616 12.6616 12.8961 12.8961 13.1668 13.1668 13.8276 13.8276 13.9122 13.9122 13.9651 13.9651 14.1526 14.1526 14.3509 14.3509 14.4491 14.4491 14.6322 14.6322 14.6817 14.6817 16.0037 16.0037 16.3855 16.3855 17.1715 17.1715 17.5009 17.5009 18.1218 18.1218 18.4708 18.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4860 0.4860 0.0243 0.0243 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 =-0.4286 0.1553 0.2813 ( 6408 PWs) bands (ev): -57.3016 -57.3016 -57.3016 -57.3016 -57.2924 -57.2924 -57.2924 -57.2924 -29.7125 -29.7125 -29.7125 -29.7125 -29.6861 -29.6861 -29.6860 -29.6860 -26.4027 -26.4027 -26.4024 -26.4024 -26.3385 -26.3385 -26.3376 -26.3376 -26.2985 -26.2985 -26.2962 -26.2962 -26.2839 -26.2839 -26.2823 -26.2823 4.6304 4.6304 4.6315 4.6315 5.2115 5.2115 5.2148 5.2148 8.5686 8.5686 8.5779 8.5779 9.6571 9.6571 9.6694 9.6694 10.9355 10.9355 10.9422 10.9422 11.2918 11.2918 11.3013 11.3013 11.5897 11.5897 11.6186 11.6186 11.8721 11.8721 11.9050 11.9050 12.4873 12.4873 12.5108 12.5108 13.2106 13.2106 13.2443 13.2443 13.7918 13.7918 13.8222 13.8222 14.0529 14.0529 14.0718 14.0718 14.3166 14.3166 14.3282 14.3282 14.6083 14.6083 14.6164 14.6164 16.3811 16.3811 16.4072 16.4072 17.4086 17.4086 17.4636 17.4636 18.4547 18.4547 18.4906 18.4906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8455 0.8455 0.7513 0.7513 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 = 0.4286 0.3106-0.1407 ( 6410 PWs) bands (ev): -57.2976 -57.2976 -57.2975 -57.2975 -57.2964 -57.2964 -57.2964 -57.2964 -29.7013 -29.7013 -29.7006 -29.7006 -29.6975 -29.6975 -29.6971 -29.6971 -26.3709 -26.3709 -26.3703 -26.3703 -26.3651 -26.3651 -26.3645 -26.3645 -26.2996 -26.2996 -26.2981 -26.2981 -26.2881 -26.2881 -26.2871 -26.2871 4.6614 4.6614 4.6742 4.6742 5.1850 5.1850 5.2070 5.2070 8.9507 8.9507 8.9665 8.9665 9.3087 9.3087 9.3135 9.3135 10.8301 10.8301 10.8748 10.8748 11.2217 11.2217 11.2426 11.2426 11.4880 11.4880 11.5047 11.5047 11.7451 11.7451 11.7976 11.7976 12.6705 12.6705 12.6886 12.6886 12.8737 12.8737 12.9006 12.9006 13.9383 13.9383 13.9441 13.9441 14.2143 14.2143 14.2189 14.2189 14.3682 14.3682 14.3820 14.3820 14.7250 14.7250 14.7657 14.7657 16.4434 16.4434 16.4714 16.4714 17.0966 17.0966 17.1406 17.1406 18.5846 18.5846 18.6676 18.6676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.6314 ev ! total energy = -868.16555472 Ry Harris-Foulkes estimate = -868.16555466 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -331.38933777 Ry hartree contribution = 210.24095271 Ry xc contribution = -166.10461529 Ry ewald contribution = -580.91213167 Ry smearing contrib. (-TS) = -0.00042270 Ry convergence has been achieved in 72 iterations Writing output data file SbRu.save init_run : 19.15s CPU 29.25s WALL ( 1 calls) electrons : 3113.47s CPU 3166.72s WALL ( 1 calls) Called by init_run: wfcinit : 13.61s CPU 14.56s WALL ( 1 calls) potinit : 0.49s CPU 1.73s WALL ( 1 calls) Called by electrons: c_bands : 2655.49s CPU 2704.22s WALL ( 72 calls) sum_band : 409.26s CPU 412.13s WALL ( 72 calls) v_of_rho : 0.96s CPU 1.81s WALL ( 73 calls) v_h : 0.06s CPU 0.07s WALL ( 73 calls) v_xc : 0.89s CPU 1.33s WALL ( 73 calls) newd : 47.16s CPU 47.38s WALL ( 73 calls) mix_rho : 1.04s CPU 1.81s WALL ( 72 calls) Called by c_bands: init_us_2 : 4.20s CPU 5.77s WALL ( 8410 calls) cegterg : 2537.19s CPU 2585.15s WALL ( 4176 calls) Called by sum_band: sum_band:bec : 63.76s CPU 65.60s WALL ( 4176 calls) addusdens : 16.01s CPU 16.02s WALL ( 72 calls) Called by *egterg: h_psi : 1350.45s CPU 1366.66s WALL ( 11498 calls) s_psi : 231.26s CPU 231.59s WALL ( 11498 calls) g_psi : 2.25s CPU 2.21s WALL ( 7264 calls) cdiaghg : 490.42s CPU 489.85s WALL ( 11440 calls) cegterg:over : 203.13s CPU 203.22s WALL ( 7264 calls) cegterg:upda : 43.52s CPU 44.81s WALL ( 7264 calls) cegterg:last : 31.69s CPU 32.36s WALL ( 4176 calls) Called by h_psi: h_psi:vloc : 939.74s CPU 948.97s WALL ( 11498 calls) h_psi:vnl : 408.66s CPU 414.75s WALL ( 11498 calls) add_vuspsi : 172.47s CPU 180.24s WALL ( 11498 calls) General routines calbec : 338.00s CPU 335.29s WALL ( 15674 calls) fft : 1.95s CPU 3.02s WALL ( 2247 calls) ffts : 0.22s CPU 0.25s WALL ( 580 calls) fftw : 1082.78s CPU 1096.86s WALL ( 4677864 calls) interpolate : 0.62s CPU 0.66s WALL ( 580 calls) Parallel routines fft_scatter : 672.00s CPU 683.19s WALL ( 4680691 calls) PWSCF : 52m31.35s CPU 54m 6.60s WALL This run was terminated on: 21:45:35 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=