Program PWSCF v.5.1.1 starts on 17Jul2015 at 18:10: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 24 7 2444 1075 176 Max 42 25 8 2449 1092 182 Sum 1973 1155 349 117447 51985 8623 bravais-lattice index = 14 lattice parameter (alat) = 9.4013 a.u. unit-cell volume = 1192.7029 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.401260 celldm(2)= 1.000000 celldm(3)= 1.651258 celldm(4)= 0.013189 celldm(5)= 0.013189 celldm(6)= -0.493796 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.493796 0.869578 0.000000 ) a(3) = ( 0.021778 0.037411 1.650691 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.567858 -0.026063 ) b(2) = ( 0.000000 1.149984 -0.026063 ) b(3) = ( 0.000000 0.000000 0.605807 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2019356), wk = 0.0185185 k( 3) = ( 0.0000000 0.1916640 -0.0043439), wk = 0.0185185 k( 4) = ( 0.0000000 0.1916640 0.1975918), wk = 0.0185185 k( 5) = ( 0.0000000 0.1916640 -0.2062795), wk = 0.0185185 k( 6) = ( 0.0000000 0.3833279 -0.0086877), wk = 0.0185185 k( 7) = ( 0.0000000 0.3833279 0.1932479), wk = 0.0185185 k( 8) = ( 0.0000000 0.3833279 -0.2106234), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5749919 0.0130316), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5749919 0.2149672), wk = 0.0185185 k( 11) = ( 0.1666667 0.0946430 -0.0043439), wk = 0.0185185 k( 12) = ( 0.1666667 0.0946430 0.1975918), wk = 0.0185185 k( 13) = ( 0.1666667 0.0946430 -0.2062795), wk = 0.0185185 k( 14) = ( 0.1666667 0.2863069 -0.0086877), wk = 0.0185185 k( 15) = ( 0.1666667 0.2863069 0.1932479), wk = 0.0185185 k( 16) = ( 0.1666667 0.2863069 -0.2106234), wk = 0.0185185 k( 17) = ( 0.1666667 0.4779709 -0.0130316), wk = 0.0185185 k( 18) = ( 0.1666667 0.4779709 0.1889041), wk = 0.0185185 k( 19) = ( 0.1666667 0.4779709 -0.2149672), wk = 0.0185185 k( 20) = ( 0.1666667 -0.4803489 0.0086877), wk = 0.0185185 k( 21) = ( 0.1666667 -0.4803489 0.2106234), wk = 0.0185185 k( 22) = ( 0.1666667 -0.4803489 -0.1932479), wk = 0.0185185 k( 23) = ( 0.1666667 -0.2886849 0.0043439), wk = 0.0185185 k( 24) = ( 0.1666667 -0.2886849 0.2062795), wk = 0.0185185 k( 25) = ( 0.1666667 -0.2886849 -0.1975918), wk = 0.0185185 k( 26) = ( 0.1666667 -0.0970210 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.0970210 0.2019356), wk = 0.0185185 k( 28) = ( 0.1666667 -0.0970210 -0.2019356), wk = 0.0185185 k( 29) = ( 0.3333333 0.1892860 -0.0086877), wk = 0.0185185 k( 30) = ( 0.3333333 0.1892860 0.1932479), wk = 0.0185185 k( 31) = ( 0.3333333 0.1892860 -0.2106234), wk = 0.0185185 k( 32) = ( 0.3333333 0.3809499 -0.0130316), wk = 0.0185185 k( 33) = ( 0.3333333 0.3809499 0.1889041), wk = 0.0185185 k( 34) = ( 0.3333333 0.3809499 -0.2149672), wk = 0.0185185 k( 35) = ( 0.3333333 0.5726139 -0.0173754), wk = 0.0185185 k( 36) = ( 0.3333333 0.5726139 0.1845602), wk = 0.0185185 k( 37) = ( 0.3333333 0.5726139 -0.2193111), wk = 0.0185185 k( 38) = ( 0.3333333 -0.3857059 0.0043439), wk = 0.0185185 k( 39) = ( 0.3333333 -0.3857059 0.2062795), wk = 0.0185185 k( 40) = ( 0.3333333 -0.3857059 -0.1975918), wk = 0.0185185 k( 41) = ( 0.3333333 -0.1940419 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.1940419 0.2019356), wk = 0.0185185 k( 43) = ( 0.3333333 -0.1940419 -0.2019356), wk = 0.0185185 k( 44) = ( 0.3333333 -0.0023780 -0.0043439), wk = 0.0185185 k( 45) = ( 0.3333333 -0.0023780 0.1975918), wk = 0.0185185 k( 46) = ( 0.3333333 -0.0023780 -0.2062795), wk = 0.0185185 k( 47) = ( -0.5000000 -0.2839290 0.0130316), wk = 0.0092593 k( 48) = ( -0.5000000 -0.2839290 0.2149672), wk = 0.0185185 k( 49) = ( -0.5000000 -0.0922650 0.0086877), wk = 0.0185185 k( 50) = ( -0.5000000 -0.0922650 0.2106234), wk = 0.0185185 k( 51) = ( -0.5000000 -0.0922650 -0.1932479), wk = 0.0185185 k( 52) = ( -0.5000000 0.0993990 0.0043439), wk = 0.0185185 k( 53) = ( -0.5000000 0.0993990 0.2062795), wk = 0.0185185 k( 54) = ( -0.5000000 0.0993990 -0.1975918), wk = 0.0185185 k( 55) = ( -0.5000000 -0.8589208 0.0260632), wk = 0.0092593 k( 56) = ( -0.5000000 -0.8589208 0.2279988), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 35) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 47) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 49) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 117447 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 51985 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 278, 76) NL pseudopotentials 0.36 Mb ( 139, 168) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2447) G-vector shells 0.02 Mb ( 2375) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 278, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 67.9 secs per-process dynamical memory: 42.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 114.7 secs total energy = -300.99022647 Ry Harris-Foulkes estimate = -302.36816153 Ry estimated scf accuracy < 3.43931575 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.37E-03, avg # of iterations = 1.4 total cpu time spent up to now is 137.3 secs total energy = -300.72594837 Ry Harris-Foulkes estimate = -301.20607808 Ry estimated scf accuracy < 0.83847221 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.9 total cpu time spent up to now is 195.0 secs total energy = -301.19013739 Ry Harris-Foulkes estimate = -301.63044005 Ry estimated scf accuracy < 0.76667711 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 3.6 total cpu time spent up to now is 223.5 secs total energy = -301.30156675 Ry Harris-Foulkes estimate = -301.31063467 Ry estimated scf accuracy < 0.04551968 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.11E-05, avg # of iterations = 4.4 total cpu time spent up to now is 278.5 secs total energy = -301.42098563 Ry Harris-Foulkes estimate = -301.51432832 Ry estimated scf accuracy < 0.35317419 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.11E-05, avg # of iterations = 3.8 total cpu time spent up to now is 308.1 secs total energy = -301.39661424 Ry Harris-Foulkes estimate = -301.42918038 Ry estimated scf accuracy < 0.15472930 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.11E-05, avg # of iterations = 3.0 total cpu time spent up to now is 339.8 secs total energy = -301.41194110 Ry Harris-Foulkes estimate = -301.41191530 Ry estimated scf accuracy < 0.03741020 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 361.1 secs total energy = -301.41232357 Ry Harris-Foulkes estimate = -301.41235109 Ry estimated scf accuracy < 0.03724795 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.82E-05, avg # of iterations = 1.0 total cpu time spent up to now is 382.4 secs total energy = -301.39115519 Ry Harris-Foulkes estimate = -301.41250131 Ry estimated scf accuracy < 0.03608205 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 4.1 total cpu time spent up to now is 416.1 secs total energy = -301.40018628 Ry Harris-Foulkes estimate = -301.40075277 Ry estimated scf accuracy < 0.00149631 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 6.3 total cpu time spent up to now is 477.3 secs total energy = -301.40303025 Ry Harris-Foulkes estimate = -301.40321149 Ry estimated scf accuracy < 0.00198344 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.34E-06, avg # of iterations = 1.4 total cpu time spent up to now is 499.5 secs total energy = -301.40202364 Ry Harris-Foulkes estimate = -301.40304163 Ry estimated scf accuracy < 0.00166969 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.4 total cpu time spent up to now is 535.9 secs total energy = -301.40235320 Ry Harris-Foulkes estimate = -301.40235781 Ry estimated scf accuracy < 0.00006670 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 577.4 secs total energy = -301.40244404 Ry Harris-Foulkes estimate = -301.40243686 Ry estimated scf accuracy < 0.00008874 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 598.7 secs total energy = -301.40247870 Ry Harris-Foulkes estimate = -301.40244462 Ry estimated scf accuracy < 0.00010246 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 639.9 secs total energy = -301.40235639 Ry Harris-Foulkes estimate = -301.40252023 Ry estimated scf accuracy < 0.00025311 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 690.0 secs total energy = -301.40240619 Ry Harris-Foulkes estimate = -301.40241718 Ry estimated scf accuracy < 0.00002207 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-08, avg # of iterations = 1.5 total cpu time spent up to now is 712.3 secs total energy = -301.40240575 Ry Harris-Foulkes estimate = -301.40240774 Ry estimated scf accuracy < 0.00000319 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-09, avg # of iterations = 4.0 total cpu time spent up to now is 759.6 secs total energy = -301.40240929 Ry Harris-Foulkes estimate = -301.40241129 Ry estimated scf accuracy < 0.00000442 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 783.2 secs total energy = -301.40240931 Ry Harris-Foulkes estimate = -301.40240957 Ry estimated scf accuracy < 0.00000079 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 3.1 total cpu time spent up to now is 822.2 secs total energy = -301.40240988 Ry Harris-Foulkes estimate = -301.40240995 Ry estimated scf accuracy < 0.00000009 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 3.0 total cpu time spent up to now is 863.6 secs total energy = -301.40240990 Ry Harris-Foulkes estimate = -301.40240996 Ry estimated scf accuracy < 0.00000013 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 887.2 secs total energy = -301.40240991 Ry Harris-Foulkes estimate = -301.40240991 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 925.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6489 PWs) bands (ev): -18.6133 -18.6133 -18.1121 -18.1121 -17.2194 -17.2194 -16.4346 -16.4346 -16.3740 -16.3740 -16.3636 -16.3636 -16.3126 -16.3126 -16.3000 -16.3000 -8.7706 -8.7706 -7.4449 -7.4449 -5.5830 -5.5830 -4.8603 -4.8603 -4.8353 -4.8353 -4.7924 -4.7924 -4.4819 -4.4819 -4.4428 -4.4428 -2.0330 -2.0330 -1.7007 -1.7007 -1.6289 -1.6289 -1.2766 -1.2766 -1.2272 -1.2272 -0.9610 -0.9610 -0.9413 -0.9413 -0.8880 -0.8880 -0.8566 -0.8566 -0.8456 -0.8456 0.0851 0.0851 0.2402 0.2402 0.6080 0.6080 0.6124 0.6124 1.1342 1.1342 1.1490 1.1490 7.0214 7.0214 9.5411 9.5411 9.7475 9.7475 10.3970 10.3970 10.9281 10.9281 11.0841 11.0841 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 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 0.2019 ( 6491 PWs) bands (ev): -18.5236 -18.5236 -18.2901 -18.2901 -16.9748 -16.9747 -16.5999 -16.5996 -16.3710 -16.3709 -16.3657 -16.3657 -16.3101 -16.3100 -16.3037 -16.3035 -8.4982 -8.4982 -7.8618 -7.8618 -5.3166 -5.3163 -4.9822 -4.9815 -4.7713 -4.7712 -4.7370 -4.7365 -4.5487 -4.5486 -4.5168 -4.5167 -1.7719 -1.7710 -1.6253 -1.6253 -1.5848 -1.5831 -1.4062 -1.4055 -1.3508 -1.3508 -1.1735 -1.1731 -0.9142 -0.9142 -0.9029 -0.9025 -0.8690 -0.8679 -0.8544 -0.8543 0.3229 0.3242 0.4533 0.4539 0.5903 0.5910 0.6445 0.6456 0.9299 0.9307 0.9406 0.9419 7.4109 7.4109 8.3880 8.3882 10.6031 10.6055 10.7765 10.7768 11.0950 11.0951 11.3407 11.3446 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 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 0.1917-0.0043 ( 6493 PWs) bands (ev): -18.5388 -18.5388 -18.0282 -18.0282 -17.2997 -17.2996 -16.4643 -16.4637 -16.4365 -16.4359 -16.3801 -16.3800 -16.3624 -16.3617 -16.3246 -16.3240 -8.5681 -8.5681 -7.2506 -7.2505 -5.8044 -5.8042 -4.8893 -4.8858 -4.8135 -4.8074 -4.7269 -4.7220 -4.4005 -4.3972 -4.3525 -4.3496 -2.0886 -2.0879 -1.7381 -1.7349 -1.6488 -1.6463 -1.3287 -1.3279 -1.2264 -1.2239 -1.1556 -1.1540 -1.0352 -1.0317 -0.8624 -0.8567 -0.7513 -0.7474 -0.7274 -0.7222 -0.0795 -0.0779 0.1011 0.1032 0.5225 0.5250 0.6109 0.6131 1.0081 1.0118 1.1271 1.1299 7.3843 7.3843 9.8385 9.8391 9.9002 9.9013 10.4977 10.5044 10.9117 10.9184 11.1261 11.1330 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 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 0.1917 0.1976 ( 6511 PWs) bands (ev): -18.4505 -18.4504 -18.2165 -18.2164 -17.0492 -17.0490 -16.6795 -16.6793 -16.3932 -16.3922 -16.3756 -16.3755 -16.3524 -16.3518 -16.3240 -16.3234 -8.3012 -8.3011 -7.7057 -7.7056 -5.4677 -5.4671 -5.0754 -5.0740 -4.6992 -4.6967 -4.6649 -4.6626 -4.4895 -4.4854 -4.4151 -4.4123 -1.8902 -1.8892 -1.6655 -1.6632 -1.5670 -1.5659 -1.4583 -1.4562 -1.3627 -1.3618 -1.2630 -1.2618 -0.9776 -0.9722 -0.9324 -0.9171 -0.8517 -0.8382 -0.8022 -0.8001 0.2177 0.2221 0.3271 0.3306 0.5147 0.5179 0.6258 0.6292 0.8475 0.8557 0.9274 0.9336 7.7307 7.7307 8.7031 8.7034 10.6082 10.6091 10.7620 10.7671 11.2421 11.2517 11.3434 11.3551 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 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 0.1917-0.2063 ( 6477 PWs) bands (ev): -18.4504 -18.4503 -18.2163 -18.2162 -17.0523 -17.0522 -16.6755 -16.6752 -16.3932 -16.3924 -16.3762 -16.3761 -16.3525 -16.3519 -16.3243 -16.3238 -8.3217 -8.3217 -7.6764 -7.6763 -5.4854 -5.4851 -5.0745 -5.0730 -4.6947 -4.6881 -4.6538 -4.6483 -4.4683 -4.4669 -4.4482 -4.4471 -1.8432 -1.8421 -1.6888 -1.6854 -1.6029 -1.5994 -1.4390 -1.4364 -1.3912 -1.3899 -1.2510 -1.2480 -0.9800 -0.9753 -0.9355 -0.9246 -0.8421 -0.8317 -0.7885 -0.7835 0.1904 0.1912 0.3481 0.3520 0.5160 0.5199 0.6286 0.6313 0.8134 0.8173 0.9639 0.9657 7.7663 7.7664 8.6527 8.6528 10.7063 10.7147 10.9086 10.9126 11.0322 11.0351 11.3349 11.3397 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 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 0.3833-0.0087 ( 6484 PWs) bands (ev): -18.3417 -18.3416 -17.8036 -17.8035 -17.5175 -17.5173 -16.7872 -16.7870 -16.4406 -16.4403 -16.4151 -16.4148 -16.3860 -16.3858 -16.3421 -16.3417 -8.0768 -8.0767 -6.7832 -6.7827 -6.2820 -6.2815 -5.1191 -5.1175 -4.6756 -4.6714 -4.5546 -4.5514 -4.2715 -4.2689 -4.1669 -4.1649 -2.1741 -2.1724 -1.8601 -1.8544 -1.6746 -1.6714 -1.5761 -1.5734 -1.5140 -1.5114 -1.2155 -1.2124 -1.0764 -1.0746 -0.7802 -0.7788 -0.5425 -0.5393 -0.4807 -0.4787 -0.3743 -0.3707 -0.0913 -0.0888 0.3166 0.3203 0.5241 0.5265 0.6758 0.6797 1.1166 1.1182 8.3084 8.3086 10.0988 10.0997 10.5340 10.5391 10.6449 10.6470 11.0720 11.0811 11.1942 11.1995 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 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 0.3833 0.1932 ( 6495 PWs) bands (ev): -18.2600 -18.2599 -18.0359 -18.0358 -17.2429 -17.2427 -16.9328 -16.9325 -16.4263 -16.4253 -16.4101 -16.4095 -16.3850 -16.3848 -16.3431 -16.3426 -7.8523 -7.8518 -7.3526 -7.3520 -5.7582 -5.7573 -5.3025 -5.3003 -4.5743 -4.5700 -4.4987 -4.4958 -4.3724 -4.3680 -4.2339 -4.2321 -2.0522 -2.0513 -1.8215 -1.8177 -1.7268 -1.7226 -1.4985 -1.4945 -1.4754 -1.4741 -1.3380 -1.3371 -1.0616 -1.0508 -0.9596 -0.9532 -0.7868 -0.7778 -0.6889 -0.6866 0.0528 0.0590 0.1394 0.1456 0.3355 0.3405 0.5735 0.5807 0.6385 0.6470 0.9319 0.9354 8.5726 8.5730 9.3984 9.3994 10.5876 10.5906 10.7086 10.7135 11.0738 11.0772 11.4338 11.4396 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 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 0.3833-0.2106 ( 6488 PWs) bands (ev): -18.2606 -18.2606 -18.0338 -18.0337 -17.2509 -17.2508 -16.9245 -16.9241 -16.4285 -16.4282 -16.4093 -16.4088 -16.3846 -16.3845 -16.3432 -16.3428 -7.8900 -7.8895 -7.2933 -7.2928 -5.7985 -5.7977 -5.2906 -5.2888 -4.5800 -4.5739 -4.4665 -4.4628 -4.3606 -4.3585 -4.2690 -4.2668 -2.0246 -2.0229 -1.8638 -1.8582 -1.6794 -1.6740 -1.5314 -1.5281 -1.4752 -1.4727 -1.3565 -1.3528 -1.0441 -1.0345 -0.9359 -0.9309 -0.8249 -0.8151 -0.6760 -0.6716 0.0338 0.0358 0.2038 0.2127 0.3038 0.3092 0.5574 0.5614 0.6197 0.6270 0.9592 0.9606 8.6306 8.6311 9.3240 9.3246 10.5906 10.5933 10.8544 10.8618 11.0994 11.1033 11.2965 11.3017 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 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 = 0.0000-0.5750 0.0130 ( 6494 PWs) bands (ev): -18.1791 -18.1791 -17.6998 -17.6998 -17.6082 -17.6082 -17.0267 -17.0267 -16.4423 -16.4423 -16.4318 -16.4318 -16.3927 -16.3927 -16.3490 -16.3490 -7.7177 -7.7177 -6.6350 -6.6350 -6.4450 -6.4450 -5.3191 -5.3191 -4.5768 -4.5768 -4.4829 -4.4829 -4.2186 -4.2186 -4.0654 -4.0654 -2.1997 -2.1997 -1.9623 -1.9623 -1.8691 -1.8691 -1.6795 -1.6795 -1.4195 -1.4195 -1.3555 -1.3555 -1.0221 -1.0221 -0.6755 -0.6755 -0.6400 -0.6400 -0.3864 -0.3864 -0.3012 -0.3012 -0.0668 -0.0668 0.1437 0.1437 0.3714 0.3714 0.4959 0.4959 1.1197 1.1197 9.4540 9.4540 9.5904 9.5904 10.2508 10.2508 11.0225 11.0225 11.0806 11.0806 11.2058 11.2059 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 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 = 0.0000-0.5750 0.2150 ( 6505 PWs) bands (ev): -18.1119 -18.1117 -17.9254 -17.9252 -17.3631 -17.3628 -17.1251 -17.1246 -16.4380 -16.4378 -16.4246 -16.4245 -16.3915 -16.3913 -16.3504 -16.3504 -7.5744 -7.5734 -7.1482 -7.1469 -5.9185 -5.9170 -5.4671 -5.4643 -4.5129 -4.5069 -4.3889 -4.3866 -4.3205 -4.3167 -4.1563 -4.1553 -2.1231 -2.1221 -2.0136 -2.0111 -1.7643 -1.7610 -1.6012 -1.5989 -1.4366 -1.4339 -1.3659 -1.3632 -1.0963 -1.0856 -0.9714 -0.9700 -0.7146 -0.7082 -0.6379 -0.6373 -0.0390 -0.0368 0.1086 0.1111 0.2507 0.2552 0.4165 0.4173 0.5905 0.5947 0.9511 0.9526 9.6475 9.6482 9.7355 9.7366 10.0073 10.0091 10.3076 10.3098 11.1514 11.1536 11.3696 11.3716 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 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 = 0.1667 0.0946-0.0043 ( 6493 PWs) bands (ev): -18.5388 -18.5388 -18.0282 -18.0282 -17.2997 -17.2996 -16.4643 -16.4637 -16.4365 -16.4359 -16.3801 -16.3800 -16.3624 -16.3617 -16.3246 -16.3240 -8.5681 -8.5681 -7.2506 -7.2505 -5.8044 -5.8042 -4.8893 -4.8858 -4.8135 -4.8074 -4.7269 -4.7220 -4.4005 -4.3972 -4.3525 -4.3496 -2.0886 -2.0879 -1.7381 -1.7349 -1.6488 -1.6463 -1.3287 -1.3279 -1.2264 -1.2239 -1.1556 -1.1540 -1.0352 -1.0317 -0.8624 -0.8567 -0.7513 -0.7474 -0.7274 -0.7222 -0.0795 -0.0779 0.1011 0.1032 0.5225 0.5250 0.6109 0.6131 1.0081 1.0118 1.1271 1.1299 7.3843 7.3843 9.8385 9.8391 9.9002 9.9013 10.4977 10.5044 10.9117 10.9184 11.1261 11.1330 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 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 = 0.1667 0.0946 0.1976 ( 6511 PWs) bands (ev): -18.4505 -18.4504 -18.2165 -18.2164 -17.0492 -17.0490 -16.6795 -16.6793 -16.3932 -16.3922 -16.3756 -16.3755 -16.3524 -16.3518 -16.3240 -16.3234 -8.3012 -8.3011 -7.7057 -7.7056 -5.4677 -5.4671 -5.0754 -5.0740 -4.6992 -4.6967 -4.6649 -4.6626 -4.4895 -4.4854 -4.4151 -4.4123 -1.8902 -1.8892 -1.6655 -1.6632 -1.5670 -1.5659 -1.4583 -1.4562 -1.3627 -1.3618 -1.2630 -1.2618 -0.9776 -0.9722 -0.9324 -0.9171 -0.8517 -0.8382 -0.8022 -0.8001 0.2177 0.2221 0.3271 0.3306 0.5147 0.5179 0.6258 0.6292 0.8475 0.8557 0.9274 0.9336 7.7307 7.7307 8.7031 8.7034 10.6082 10.6091 10.7620 10.7671 11.2421 11.2517 11.3434 11.3551 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 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 = 0.1667 0.0946-0.2063 ( 6477 PWs) bands (ev): -18.4504 -18.4503 -18.2163 -18.2162 -17.0523 -17.0522 -16.6755 -16.6752 -16.3932 -16.3924 -16.3762 -16.3761 -16.3525 -16.3519 -16.3243 -16.3238 -8.3217 -8.3217 -7.6764 -7.6763 -5.4854 -5.4851 -5.0745 -5.0730 -4.6947 -4.6881 -4.6538 -4.6483 -4.4683 -4.4669 -4.4482 -4.4471 -1.8432 -1.8421 -1.6888 -1.6854 -1.6029 -1.5994 -1.4390 -1.4364 -1.3912 -1.3899 -1.2510 -1.2480 -0.9800 -0.9753 -0.9355 -0.9246 -0.8421 -0.8317 -0.7885 -0.7835 0.1904 0.1912 0.3481 0.3520 0.5160 0.5199 0.6286 0.6313 0.8134 0.8173 0.9639 0.9657 7.7663 7.7664 8.6527 8.6528 10.7063 10.7147 10.9086 10.9126 11.0322 11.0351 11.3348 11.3397 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 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 = 0.1667 0.2863-0.0087 ( 6485 PWs) bands (ev): -18.4018 -18.4018 -17.8723 -17.8723 -17.4497 -17.4495 -16.6846 -16.6845 -16.4386 -16.4384 -16.4032 -16.4028 -16.3794 -16.3790 -16.3559 -16.3557 -8.2136 -8.2133 -6.9064 -6.9059 -6.1464 -6.1463 -5.0683 -5.0649 -4.6804 -4.6787 -4.6138 -4.6119 -4.2810 -4.2797 -4.2437 -4.2428 -2.1416 -2.1413 -1.8609 -1.8604 -1.5960 -1.5950 -1.5910 -1.5888 -1.4790 -1.4773 -1.1271 -1.1258 -0.9464 -0.9455 -0.8338 -0.8300 -0.7367 -0.7347 -0.4292 -0.4279 -0.3732 -0.3715 -0.0202 -0.0154 0.3788 0.3848 0.4719 0.4747 0.8336 0.8337 1.0849 1.0879 8.0227 8.0227 10.0293 10.0301 10.4216 10.4232 10.6353 10.6439 11.0552 11.0591 11.2058 11.2134 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 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 = 0.1667 0.2863 0.1932 ( 6503 PWs) bands (ev): -18.3173 -18.3172 -18.0878 -18.0877 -17.1841 -17.1839 -16.8513 -16.8511 -16.4120 -16.4119 -16.4039 -16.4036 -16.3713 -16.3710 -16.3607 -16.3604 -7.9687 -7.9683 -7.4443 -7.4443 -5.6759 -5.6755 -5.2440 -5.2415 -4.6110 -4.6097 -4.5495 -4.5477 -4.3433 -4.3416 -4.3298 -4.3288 -1.9928 -1.9924 -1.7916 -1.7912 -1.6459 -1.6452 -1.5951 -1.5940 -1.4589 -1.4571 -1.2216 -1.2191 -1.0029 -0.9987 -0.9897 -0.9879 -0.7791 -0.7791 -0.7260 -0.7255 0.1152 0.1156 0.1415 0.1471 0.4316 0.4378 0.4995 0.5015 0.8085 0.8090 0.8398 0.8437 8.3083 8.3083 9.2000 9.2000 10.7162 10.7210 10.7905 10.7942 11.0419 11.0451 11.3995 11.4014 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 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 = 0.1667 0.2863-0.2106 ( 6482 PWs) bands (ev): -18.3177 -18.3177 -18.0862 -18.0861 -17.1919 -17.1918 -16.8423 -16.8423 -16.4153 -16.4153 -16.4019 -16.4015 -16.3726 -16.3726 -16.3598 -16.3597 -8.0107 -8.0107 -7.3797 -7.3792 -5.7212 -5.7204 -5.2332 -5.2317 -4.5694 -4.5691 -4.5400 -4.5378 -4.3853 -4.3845 -4.3306 -4.3301 -1.9400 -1.9384 -1.8048 -1.8011 -1.6679 -1.6668 -1.6603 -1.6578 -1.3909 -1.3876 -1.2504 -1.2423 -1.0023 -0.9984 -0.9866 -0.9856 -0.7572 -0.7525 -0.7507 -0.7459 0.0530 0.0535 0.2510 0.2608 0.4080 0.4180 0.4785 0.4823 0.7012 0.7027 0.9407 0.9447 8.3698 8.3698 9.1197 9.1197 10.7543 10.7634 10.9669 10.9691 11.0698 11.0762 11.2355 11.2383 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 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 = 0.1667 0.4780-0.0130 ( 6480 PWs) bands (ev): -18.1813 -18.1812 -17.6967 -17.6962 -17.6115 -17.6108 -17.0180 -17.0178 -16.4418 -16.4414 -16.4298 -16.4294 -16.3909 -16.3904 -16.3622 -16.3618 -7.7002 -7.6997 -6.6614 -6.6599 -6.3940 -6.3935 -5.4039 -5.4020 -4.5424 -4.5406 -4.4735 -4.4706 -4.2451 -4.2439 -4.0678 -4.0664 -2.1773 -2.1755 -2.0426 -2.0395 -1.9134 -1.9116 -1.7547 -1.7525 -1.4536 -1.4514 -1.0445 -1.0413 -0.9416 -0.9394 -0.6707 -0.6686 -0.6366 -0.6325 -0.5019 -0.5001 -0.2423 -0.2359 -0.0686 -0.0671 0.0786 0.0833 0.3215 0.3238 0.5422 0.5437 1.0527 1.0550 9.0870 9.0873 10.2392 10.2403 10.2791 10.2797 10.9481 10.9530 11.1268 11.1334 11.2606 11.2679 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 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 = 0.1667 0.4780 0.1889 ( 6483 PWs) bands (ev): -18.1128 -18.1126 -17.9288 -17.9287 -17.3539 -17.3538 -17.1244 -17.1240 -16.4333 -16.4331 -16.4261 -16.4258 -16.3873 -16.3866 -16.3649 -16.3644 -7.5271 -7.5259 -7.1831 -7.1825 -5.8796 -5.8787 -5.5365 -5.5336 -4.5113 -4.5068 -4.4231 -4.4197 -4.2820 -4.2795 -4.1628 -4.1613 -2.0974 -2.0961 -1.9924 -1.9906 -1.8907 -1.8883 -1.7593 -1.7572 -1.3605 -1.3568 -1.1748 -1.1721 -1.0684 -1.0620 -0.9662 -0.9613 -0.6426 -0.6384 -0.6044 -0.6028 -0.0694 -0.0640 0.0568 0.0583 0.2712 0.2766 0.4241 0.4275 0.5863 0.5901 0.8523 0.8554 9.2721 9.2725 9.8922 9.8934 10.3831 10.3842 10.5482 10.5499 11.0036 11.0049 11.1640 11.1662 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 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 = 0.1667 0.4780-0.2150 ( 6486 PWs) bands (ev): -18.1148 -18.1147 -17.9238 -17.9236 -17.3662 -17.3659 -17.1142 -17.1139 -16.4349 -16.4345 -16.4245 -16.4243 -16.3888 -16.3882 -16.3643 -16.3638 -7.5831 -7.5826 -7.0942 -7.0927 -5.9515 -5.9501 -5.5010 -5.4997 -4.4882 -4.4853 -4.4082 -4.4048 -4.3176 -4.3158 -4.1630 -4.1618 -2.0907 -2.0889 -1.9810 -1.9745 -1.8883 -1.8814 -1.7862 -1.7836 -1.3245 -1.3219 -1.2023 -1.1949 -1.0811 -1.0745 -0.9711 -0.9700 -0.6615 -0.6549 -0.5800 -0.5764 -0.0308 -0.0265 0.0340 0.0382 0.2701 0.2763 0.4485 0.4535 0.5112 0.5137 0.8930 0.8964 9.3409 9.3415 9.8204 9.8211 10.3195 10.3216 10.6616 10.6637 11.0224 11.0263 11.1531 11.1543 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 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 = 0.1667-0.4803 0.0087 ( 6479 PWs) bands (ev): -18.1751 -18.1751 -17.7032 -17.7027 -17.6067 -17.6063 -17.0318 -17.0315 -16.4445 -16.4438 -16.4339 -16.4332 -16.3847 -16.3843 -16.3516 -16.3507 -7.6992 -7.6987 -6.6628 -6.6621 -6.4165 -6.4155 -5.4018 -5.4004 -4.5866 -4.5824 -4.4207 -4.4180 -4.2555 -4.2541 -4.0506 -4.0490 -2.1769 -2.1743 -2.0391 -2.0358 -1.9392 -1.9355 -1.7413 -1.7393 -1.4461 -1.4449 -1.0499 -1.0426 -0.9436 -0.9392 -0.6879 -0.6850 -0.6523 -0.6482 -0.5236 -0.5196 -0.1708 -0.1632 -0.0407 -0.0381 0.0902 0.0955 0.3164 0.3189 0.5228 0.5245 1.0502 1.0520 9.0852 9.0855 10.2355 10.2365 10.3031 10.3036 10.9463 10.9528 11.0702 11.0749 11.2403 11.2453 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 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 = 0.1667-0.4803 0.2106 ( 6491 PWs) bands (ev): -18.1091 -18.1090 -17.9227 -17.9225 -17.3688 -17.3686 -17.1274 -17.1270 -16.4382 -16.4377 -16.4290 -16.4283 -16.3820 -16.3815 -16.3537 -16.3528 -7.5700 -7.5692 -7.1240 -7.1231 -5.9454 -5.9443 -5.5139 -5.5119 -4.5263 -4.5214 -4.3779 -4.3751 -4.3035 -4.3015 -4.1499 -4.1482 -2.0948 -2.0931 -1.9807 -1.9764 -1.9206 -1.9164 -1.7606 -1.7580 -1.3394 -1.3373 -1.2028 -1.1983 -1.0629 -1.0568 -0.9471 -0.9430 -0.6911 -0.6847 -0.5796 -0.5754 -0.0071 -0.0029 0.0492 0.0522 0.2806 0.2869 0.4650 0.4709 0.5085 0.5118 0.8729 0.8750 9.3282 9.3284 9.8291 9.8297 10.3232 10.3243 10.6453 10.6470 11.0417 11.0439 11.1338 11.1370 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 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 = 0.1667-0.4803-0.1932 ( 6475 PWs) bands (ev): -18.1081 -18.1079 -17.9253 -17.9251 -17.3625 -17.3621 -17.1328 -17.1324 -16.4379 -16.4369 -16.4282 -16.4274 -16.3836 -16.3831 -16.3530 -16.3521 -7.5459 -7.5451 -7.1625 -7.1612 -5.9162 -5.9145 -5.5279 -5.5258 -4.5154 -4.5137 -4.3957 -4.3946 -4.3092 -4.3071 -4.1350 -4.1341 -2.0976 -2.0954 -1.9903 -1.9886 -1.8886 -1.8852 -1.7835 -1.7805 -1.3378 -1.3347 -1.1625 -1.1603 -1.0971 -1.0871 -0.9744 -0.9727 -0.6272 -0.6228 -0.6134 -0.6111 -0.0345 -0.0304 0.0664 0.0680 0.3010 0.3038 0.4137 0.4175 0.5509 0.5573 0.8687 0.8718 9.2828 9.2833 9.8828 9.8838 10.3860 10.3877 10.5351 10.5373 11.0120 11.0151 11.1962 11.1967 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 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 = 0.1667-0.2887 0.0043 ( 6485 PWs) bands (ev): -18.3963 -18.3963 -17.8669 -17.8668 -17.4596 -17.4594 -16.7141 -16.7138 -16.4416 -16.4413 -16.4189 -16.4184 -16.3581 -16.3579 -16.3282 -16.3274 -8.2157 -8.2154 -6.9180 -6.9178 -6.1718 -6.1712 -5.0839 -5.0816 -4.7252 -4.7205 -4.5536 -4.5507 -4.2956 -4.2933 -4.2003 -4.1986 -2.1321 -2.1309 -1.9180 -1.9144 -1.6153 -1.6129 -1.5510 -1.5489 -1.4689 -1.4676 -1.1180 -1.1141 -0.9459 -0.9431 -0.8209 -0.8149 -0.7815 -0.7781 -0.4412 -0.4398 -0.3862 -0.3844 0.0978 0.1020 0.3463 0.3507 0.5255 0.5289 0.8206 0.8223 1.0763 1.0783 8.0275 8.0276 10.0356 10.0363 10.3868 10.3880 10.6564 10.6639 11.0726 11.0796 11.2128 11.2181 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 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 = 0.1667-0.2887 0.2063 ( 6494 PWs) bands (ev): -18.3125 -18.3124 -18.0821 -18.0820 -17.2014 -17.2012 -16.8639 -16.8635 -16.4253 -16.4248 -16.4165 -16.4158 -16.3546 -16.3544 -16.3302 -16.3295 -8.0048 -8.0046 -7.4057 -7.4052 -5.7365 -5.7359 -5.2538 -5.2528 -4.6132 -4.6090 -4.5016 -4.4986 -4.3715 -4.3702 -4.2915 -4.2907 -1.9494 -1.9477 -1.8508 -1.8464 -1.6797 -1.6731 -1.6321 -1.6275 -1.4058 -1.4034 -1.2247 -1.2200 -1.0221 -1.0144 -0.9485 -0.9415 -0.7751 -0.7729 -0.7490 -0.7449 0.0620 0.0639 0.2846 0.2914 0.3895 0.3943 0.5710 0.5750 0.7030 0.7055 0.9059 0.9088 8.3579 8.3580 9.1419 9.1421 10.7637 10.7704 10.9106 10.9170 10.9924 11.0002 11.2849 11.2889 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 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 = 0.1667-0.2887-0.1976 ( 6498 PWs) bands (ev): -18.3122 -18.3122 -18.0830 -18.0829 -17.1973 -17.1970 -16.8685 -16.8681 -16.4260 -16.4247 -16.4150 -16.4141 -16.3557 -16.3555 -16.3295 -16.3286 -7.9840 -7.9836 -7.4379 -7.4376 -5.7112 -5.7104 -5.2656 -5.2636 -4.6196 -4.6174 -4.4956 -4.4944 -4.3938 -4.3901 -4.2689 -4.2675 -1.9773 -1.9747 -1.8372 -1.8316 -1.6777 -1.6746 -1.5944 -1.5911 -1.4459 -1.4428 -1.2000 -1.1966 -1.0128 -1.0027 -0.9707 -0.9634 -0.8023 -0.7979 -0.7223 -0.7155 0.0734 0.0752 0.2513 0.2561 0.4016 0.4056 0.5703 0.5760 0.7403 0.7449 0.8778 0.8812 8.3283 8.3283 9.1813 9.1815 10.6944 10.6990 10.8388 10.8462 11.0577 11.0627 11.3289 11.3309 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 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 = 0.1667-0.0970-0.0000 ( 6486 PWs) bands (ev): -18.5369 -18.5368 -18.0264 -18.0264 -17.3037 -17.3035 -16.4925 -16.4919 -16.4374 -16.4370 -16.3972 -16.3966 -16.3297 -16.3292 -16.3096 -16.3093 -8.5697 -8.5696 -7.2563 -7.2562 -5.8177 -5.8173 -4.9327 -4.9273 -4.7939 -4.7891 -4.7030 -4.7019 -4.3884 -4.3849 -4.3463 -4.3435 -2.0859 -2.0856 -1.7791 -1.7758 -1.6242 -1.6214 -1.3559 -1.3537 -1.2116 -1.2093 -1.1358 -1.1340 -1.0143 -1.0137 -0.8686 -0.8644 -0.7823 -0.7767 -0.7095 -0.7033 -0.1436 -0.1427 0.1971 0.1988 0.4938 0.4953 0.6482 0.6504 1.0156 1.0164 1.1191 1.1205 7.3870 7.3871 9.8526 9.8537 9.8769 9.8783 10.5045 10.5117 10.9458 10.9605 11.0489 11.0647 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 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 = 0.1667-0.0970 0.2019 ( 6502 PWs) bands (ev): -18.4485 -18.4485 -18.2147 -18.2146 -17.0559 -17.0557 -16.6878 -16.6875 -16.4001 -16.3995 -16.3951 -16.3944 -16.3235 -16.3230 -16.3140 -16.3135 -8.3139 -8.3138 -7.6956 -7.6955 -5.4914 -5.4909 -5.0967 -5.0951 -4.6933 -4.6908 -4.6406 -4.6385 -4.4642 -4.4613 -4.4270 -4.4244 -1.8693 -1.8682 -1.7020 -1.6985 -1.5833 -1.5803 -1.4499 -1.4490 -1.3700 -1.3659 -1.2619 -1.2585 -0.9653 -0.9580 -0.9035 -0.8957 -0.8756 -0.8706 -0.7941 -0.7886 0.1735 0.1749 0.4202 0.4247 0.4576 0.4594 0.6895 0.6931 0.8295 0.8333 0.9355 0.9391 7.7506 7.7507 8.6787 8.6790 10.6661 10.6716 10.8189 10.8243 11.0668 11.0706 11.3729 11.3785 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 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 = 0.1667-0.0970-0.2019 ( 6502 PWs) bands (ev): -18.4485 -18.4485 -18.2147 -18.2146 -17.0559 -17.0557 -16.6878 -16.6875 -16.4001 -16.3995 -16.3951 -16.3944 -16.3235 -16.3230 -16.3140 -16.3135 -8.3139 -8.3138 -7.6956 -7.6955 -5.4914 -5.4909 -5.0967 -5.0951 -4.6933 -4.6908 -4.6406 -4.6385 -4.4642 -4.4613 -4.4270 -4.4244 -1.8693 -1.8682 -1.7020 -1.6985 -1.5833 -1.5803 -1.4499 -1.4490 -1.3700 -1.3659 -1.2619 -1.2585 -0.9653 -0.9580 -0.9035 -0.8957 -0.8756 -0.8706 -0.7941 -0.7886 0.1735 0.1749 0.4202 0.4247 0.4576 0.4594 0.6895 0.6931 0.8295 0.8333 0.9355 0.9391 7.7506 7.7507 8.6787 8.6790 10.6661 10.6716 10.8189 10.8243 11.0668 11.0706 11.3729 11.3785 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 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 = 0.3333 0.1893-0.0087 ( 6484 PWs) bands (ev): -18.3417 -18.3416 -17.8036 -17.8035 -17.5175 -17.5173 -16.7872 -16.7870 -16.4406 -16.4403 -16.4151 -16.4148 -16.3860 -16.3858 -16.3421 -16.3417 -8.0768 -8.0767 -6.7832 -6.7827 -6.2820 -6.2815 -5.1191 -5.1175 -4.6756 -4.6714 -4.5546 -4.5514 -4.2715 -4.2689 -4.1669 -4.1649 -2.1741 -2.1724 -1.8601 -1.8544 -1.6746 -1.6714 -1.5761 -1.5734 -1.5140 -1.5114 -1.2155 -1.2124 -1.0764 -1.0746 -0.7802 -0.7788 -0.5425 -0.5393 -0.4807 -0.4787 -0.3743 -0.3707 -0.0913 -0.0888 0.3166 0.3203 0.5241 0.5265 0.6758 0.6797 1.1166 1.1182 8.3084 8.3086 10.0988 10.0997 10.5340 10.5391 10.6449 10.6470 11.0719 11.0811 11.1942 11.1995 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 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 = 0.3333 0.1893 0.1932 ( 6495 PWs) bands (ev): -18.2600 -18.2599 -18.0359 -18.0358 -17.2429 -17.2427 -16.9328 -16.9325 -16.4263 -16.4253 -16.4101 -16.4095 -16.3850 -16.3848 -16.3431 -16.3426 -7.8523 -7.8518 -7.3526 -7.3520 -5.7582 -5.7573 -5.3025 -5.3003 -4.5743 -4.5700 -4.4987 -4.4958 -4.3724 -4.3680 -4.2339 -4.2321 -2.0522 -2.0513 -1.8215 -1.8177 -1.7268 -1.7226 -1.4985 -1.4945 -1.4754 -1.4741 -1.3380 -1.3371 -1.0616 -1.0508 -0.9596 -0.9532 -0.7868 -0.7778 -0.6889 -0.6866 0.0528 0.0590 0.1394 0.1456 0.3355 0.3405 0.5735 0.5807 0.6385 0.6470 0.9319 0.9354 8.5726 8.5730 9.3984 9.3994 10.5876 10.5906 10.7086 10.7135 11.0738 11.0772 11.4338 11.4396 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 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 = 0.3333 0.1893-0.2106 ( 6488 PWs) bands (ev): -18.2606 -18.2606 -18.0338 -18.0337 -17.2509 -17.2508 -16.9245 -16.9241 -16.4285 -16.4282 -16.4093 -16.4088 -16.3846 -16.3845 -16.3432 -16.3428 -7.8900 -7.8895 -7.2933 -7.2928 -5.7985 -5.7977 -5.2906 -5.2888 -4.5800 -4.5739 -4.4665 -4.4628 -4.3606 -4.3585 -4.2690 -4.2668 -2.0246 -2.0229 -1.8638 -1.8582 -1.6794 -1.6740 -1.5314 -1.5281 -1.4752 -1.4727 -1.3565 -1.3528 -1.0441 -1.0345 -0.9359 -0.9309 -0.8249 -0.8151 -0.6760 -0.6716 0.0338 0.0358 0.2038 0.2127 0.3038 0.3092 0.5574 0.5614 0.6197 0.6270 0.9592 0.9606 8.6306 8.6311 9.3240 9.3246 10.5906 10.5933 10.8544 10.8618 11.0994 11.1033 11.2965 11.3018 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 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 = 0.3333 0.3809-0.0130 ( 6480 PWs) bands (ev): -18.1813 -18.1812 -17.6967 -17.6962 -17.6115 -17.6108 -17.0180 -17.0178 -16.4418 -16.4414 -16.4298 -16.4294 -16.3909 -16.3904 -16.3622 -16.3618 -7.7002 -7.6997 -6.6614 -6.6599 -6.3940 -6.3935 -5.4039 -5.4020 -4.5424 -4.5406 -4.4735 -4.4706 -4.2451 -4.2439 -4.0678 -4.0664 -2.1773 -2.1755 -2.0426 -2.0395 -1.9134 -1.9116 -1.7547 -1.7525 -1.4536 -1.4514 -1.0445 -1.0413 -0.9416 -0.9394 -0.6707 -0.6686 -0.6366 -0.6325 -0.5019 -0.5001 -0.2423 -0.2359 -0.0686 -0.0671 0.0786 0.0833 0.3215 0.3238 0.5422 0.5437 1.0527 1.0550 9.0870 9.0873 10.2392 10.2403 10.2791 10.2797 10.9481 10.9530 11.1268 11.1333 11.2604 11.2678 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 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 = 0.3333 0.3809 0.1889 ( 6483 PWs) bands (ev): -18.1128 -18.1126 -17.9288 -17.9287 -17.3539 -17.3538 -17.1244 -17.1240 -16.4333 -16.4331 -16.4261 -16.4258 -16.3873 -16.3866 -16.3649 -16.3644 -7.5271 -7.5259 -7.1831 -7.1825 -5.8796 -5.8787 -5.5365 -5.5336 -4.5113 -4.5068 -4.4231 -4.4197 -4.2820 -4.2795 -4.1628 -4.1613 -2.0974 -2.0961 -1.9924 -1.9906 -1.8907 -1.8883 -1.7593 -1.7572 -1.3605 -1.3568 -1.1748 -1.1721 -1.0684 -1.0620 -0.9662 -0.9613 -0.6426 -0.6384 -0.6044 -0.6028 -0.0694 -0.0640 0.0568 0.0583 0.2712 0.2766 0.4241 0.4275 0.5863 0.5901 0.8523 0.8554 9.2721 9.2725 9.8922 9.8934 10.3831 10.3842 10.5482 10.5499 11.0036 11.0049 11.1640 11.1662 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 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 = 0.3333 0.3809-0.2150 ( 6486 PWs) bands (ev): -18.1148 -18.1147 -17.9238 -17.9236 -17.3662 -17.3659 -17.1142 -17.1139 -16.4349 -16.4345 -16.4245 -16.4243 -16.3888 -16.3882 -16.3643 -16.3638 -7.5831 -7.5826 -7.0942 -7.0927 -5.9515 -5.9501 -5.5010 -5.4997 -4.4882 -4.4853 -4.4082 -4.4048 -4.3176 -4.3158 -4.1630 -4.1618 -2.0907 -2.0889 -1.9810 -1.9745 -1.8883 -1.8814 -1.7862 -1.7836 -1.3245 -1.3219 -1.2023 -1.1949 -1.0811 -1.0745 -0.9711 -0.9700 -0.6615 -0.6549 -0.5800 -0.5764 -0.0308 -0.0265 0.0340 0.0382 0.2701 0.2763 0.4485 0.4535 0.5112 0.5137 0.8930 0.8964 9.3409 9.3415 9.8204 9.8211 10.3195 10.3216 10.6616 10.6637 11.0224 11.0263 11.1531 11.1543 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 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 = 0.3333 0.5726-0.0174 ( 6470 PWs) bands (ev): -17.9558 -17.9557 -17.9274 -17.9274 -17.3489 -17.3485 -17.3130 -17.3128 -16.4458 -16.4457 -16.4395 -16.4391 -16.3830 -16.3824 -16.3658 -16.3650 -7.1914 -7.1905 -7.1660 -7.1652 -5.9122 -5.9111 -5.8859 -5.8848 -4.4811 -4.4768 -4.3686 -4.3683 -4.2890 -4.2876 -3.9927 -3.9908 -2.2439 -2.2430 -2.0834 -2.0784 -2.0249 -2.0245 -1.8831 -1.8805 -1.4306 -1.4287 -0.8491 -0.8466 -0.8127 -0.8126 -0.6473 -0.6419 -0.5814 -0.5809 -0.4787 -0.4776 -0.1800 -0.1787 -0.1275 -0.1262 -0.0359 -0.0310 0.3030 0.3047 0.3309 0.3342 0.9835 0.9848 10.0243 10.0245 10.2323 10.2329 10.2456 10.2459 10.3297 10.3298 11.2326 11.2339 11.3525 11.3607 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 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 = 0.3333 0.5726 0.1846 ( 6488 PWs) bands (ev): -17.9430 -17.9427 -17.9336 -17.9336 -17.3419 -17.3418 -17.3361 -17.3357 -16.4396 -16.4395 -16.4356 -16.4353 -16.3763 -16.3753 -16.3719 -16.3714 -7.2456 -7.2455 -7.1709 -7.1690 -5.8898 -5.8876 -5.7959 -5.7958 -4.4471 -4.4462 -4.4113 -4.4091 -4.2458 -4.2450 -4.0950 -4.0932 -2.1751 -2.1746 -2.0271 -2.0210 -1.9538 -1.9534 -1.9378 -1.9361 -1.2856 -1.2836 -1.0960 -1.0906 -1.0886 -1.0848 -0.9520 -0.9489 -0.4006 -0.3981 -0.3536 -0.3514 -0.2216 -0.2166 -0.1784 -0.1760 0.3162 0.3200 0.3754 0.3773 0.4572 0.4590 0.7879 0.7892 10.0646 10.0649 10.2066 10.2066 10.3322 10.3331 10.3890 10.3899 10.7343 10.7357 10.7517 10.7523 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 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 = 0.3333 0.5726-0.2193 ( 6487 PWs) bands (ev): -17.9478 -17.9478 -17.9283 -17.9281 -17.3546 -17.3540 -17.3238 -17.3238 -16.4390 -16.4383 -16.4358 -16.4354 -16.3808 -16.3804 -16.3682 -16.3670 -7.2575 -7.2574 -7.1583 -7.1565 -5.8763 -5.8740 -5.8106 -5.8106 -4.4533 -4.4489 -4.3988 -4.3969 -4.2568 -4.2563 -4.0915 -4.0900 -2.1655 -2.1644 -2.0361 -2.0313 -1.9493 -1.9470 -1.9404 -1.9364 -1.2803 -1.2800 -1.1354 -1.1286 -1.0582 -1.0564 -0.9559 -0.9536 -0.3748 -0.3745 -0.3545 -0.3517 -0.2390 -0.2332 -0.1817 -0.1795 0.2927 0.2984 0.4176 0.4183 0.4288 0.4316 0.7993 0.8010 10.0797 10.0801 10.2043 10.2047 10.3480 10.3496 10.3797 10.3799 10.7057 10.7070 10.7495 10.7520 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 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 = 0.3333-0.3857 0.0043 ( 6489 PWs) bands (ev): -18.1627 -18.1627 -17.7172 -17.7170 -17.5954 -17.5952 -17.0587 -17.0585 -16.4496 -16.4495 -16.4393 -16.4390 -16.3619 -16.3616 -16.3438 -16.3430 -7.6938 -7.6934 -6.6909 -6.6898 -6.4346 -6.4338 -5.4146 -5.4128 -4.5928 -4.5887 -4.3880 -4.3863 -4.2410 -4.2401 -4.0440 -4.0425 -2.1627 -2.1614 -2.0589 -2.0538 -1.9580 -1.9528 -1.7370 -1.7345 -1.4418 -1.4398 -1.0935 -1.0885 -0.9252 -0.9238 -0.7061 -0.7029 -0.5966 -0.5938 -0.5577 -0.5535 -0.0811 -0.0773 -0.0379 -0.0346 0.0371 0.0399 0.3733 0.3748 0.5364 0.5388 1.0420 1.0427 9.0893 9.0897 10.2464 10.2465 10.2742 10.2751 10.9481 10.9519 11.0895 11.0966 11.2005 11.2037 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 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 = 0.3333-0.3857 0.2063 ( 6492 PWs) bands (ev): -18.0985 -18.0985 -17.9183 -17.9181 -17.3781 -17.3777 -17.1496 -17.1494 -16.4425 -16.4425 -16.4360 -16.4356 -16.3574 -16.3567 -16.3479 -16.3473 -7.5711 -7.5708 -7.1346 -7.1331 -5.9770 -5.9755 -5.5286 -5.5279 -4.5075 -4.5065 -4.3554 -4.3531 -4.2999 -4.2989 -4.1394 -4.1384 -2.1004 -2.0993 -2.0004 -1.9971 -1.8711 -1.8675 -1.8155 -1.8133 -1.3206 -1.3191 -1.1908 -1.1882 -1.0910 -1.0812 -0.9848 -0.9830 -0.6213 -0.6165 -0.6063 -0.6030 0.0323 0.0349 0.0629 0.0652 0.2810 0.2836 0.4737 0.4761 0.5379 0.5427 0.8721 0.8733 9.3165 9.3173 9.8518 9.8527 10.3501 10.3524 10.6373 10.6399 10.9879 10.9922 11.0595 11.0609 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 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 = 0.3333-0.3857-0.1976 ( 6490 PWs) bands (ev): -18.0974 -18.0973 -17.9209 -17.9209 -17.3721 -17.3719 -17.1545 -17.1540 -16.4420 -16.4414 -16.4365 -16.4360 -16.3593 -16.3591 -16.3461 -16.3448 -7.5410 -7.5398 -7.1834 -7.1830 -5.9284 -5.9278 -5.5597 -5.5569 -4.5195 -4.5144 -4.3495 -4.3470 -4.2951 -4.2940 -4.1389 -4.1377 -2.0886 -2.0873 -2.0028 -2.0002 -1.9268 -1.9221 -1.7535 -1.7510 -1.3568 -1.3542 -1.2152 -1.2108 -1.0488 -1.0430 -0.9644 -0.9577 -0.6591 -0.6530 -0.5898 -0.5848 0.0241 0.0283 0.0707 0.0717 0.2443 0.2495 0.4951 0.4964 0.5679 0.5706 0.8575 0.8583 9.3027 9.3031 9.8627 9.8637 10.3778 10.3793 10.5942 10.5949 10.9566 10.9591 11.0757 11.0792 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 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 = 0.3333-0.1940 0.0000 ( 6482 PWs) bands (ev): -18.3318 -18.3318 -17.7936 -17.7935 -17.5336 -17.5334 -16.8246 -16.8245 -16.4457 -16.4456 -16.4320 -16.4316 -16.3441 -16.3436 -16.3252 -16.3250 -8.0776 -8.0775 -6.8039 -6.8036 -6.3174 -6.3167 -5.1607 -5.1580 -4.6651 -4.6632 -4.5182 -4.5175 -4.2319 -4.2308 -4.1615 -4.1612 -2.1673 -2.1666 -1.9092 -1.9031 -1.6913 -1.6866 -1.5693 -1.5667 -1.4949 -1.4911 -1.2456 -1.2450 -1.0295 -1.0294 -0.7870 -0.7852 -0.5538 -0.5497 -0.5299 -0.5282 -0.3548 -0.3509 0.0179 0.0190 0.3004 0.3043 0.5854 0.5889 0.6866 0.6883 1.1083 1.1092 8.3155 8.3158 10.1065 10.1069 10.5346 10.5387 10.6038 10.6062 11.0493 11.0533 11.2459 11.2567 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 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 = 0.3333-0.1940 0.2019 ( 6495 PWs) bands (ev): -18.2513 -18.2512 -18.0276 -18.0276 -17.2634 -17.2631 -16.9569 -16.9566 -16.4353 -16.4348 -16.4293 -16.4288 -16.3392 -16.3386 -16.3298 -16.3292 -7.8759 -7.8755 -7.3390 -7.3384 -5.8137 -5.8132 -5.3390 -5.3371 -4.5597 -4.5562 -4.4528 -4.4507 -4.3224 -4.3203 -4.2506 -4.2498 -2.0418 -2.0412 -1.8752 -1.8702 -1.7029 -1.6993 -1.5558 -1.5501 -1.4478 -1.4457 -1.3559 -1.3533 -1.0418 -1.0312 -0.9360 -0.9317 -0.8161 -0.8067 -0.6733 -0.6681 0.0613 0.0648 0.2377 0.2429 0.2956 0.3010 0.5997 0.6041 0.6721 0.6762 0.9410 0.9430 8.6084 8.6089 9.3671 9.3681 10.6389 10.6441 10.7282 10.7309 11.0360 11.0394 11.1905 11.1964 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 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 = 0.3333-0.1940-0.2019 ( 6495 PWs) bands (ev): -18.2513 -18.2512 -18.0276 -18.0276 -17.2634 -17.2631 -16.9569 -16.9566 -16.4353 -16.4348 -16.4293 -16.4288 -16.3392 -16.3386 -16.3298 -16.3292 -7.8759 -7.8755 -7.3390 -7.3384 -5.8137 -5.8132 -5.3390 -5.3371 -4.5597 -4.5562 -4.4528 -4.4507 -4.3224 -4.3203 -4.2506 -4.2498 -2.0418 -2.0412 -1.8752 -1.8702 -1.7029 -1.6993 -1.5558 -1.5501 -1.4478 -1.4457 -1.3559 -1.3533 -1.0418 -1.0312 -0.9360 -0.9317 -0.8161 -0.8067 -0.6733 -0.6681 0.0613 0.0648 0.2377 0.2429 0.2956 0.3010 0.5997 0.6041 0.6721 0.6762 0.9410 0.9430 8.6084 8.6089 9.3671 9.3681 10.6389 10.6441 10.7282 10.7309 11.0360 11.0394 11.1905 11.1964 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 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 = 0.3333-0.0024-0.0043 ( 6485 PWs) bands (ev): -18.3963 -18.3963 -17.8669 -17.8668 -17.4596 -17.4594 -16.7141 -16.7138 -16.4416 -16.4413 -16.4189 -16.4184 -16.3581 -16.3579 -16.3282 -16.3274 -8.2157 -8.2154 -6.9180 -6.9178 -6.1718 -6.1712 -5.0839 -5.0816 -4.7252 -4.7205 -4.5536 -4.5507 -4.2956 -4.2933 -4.2003 -4.1986 -2.1321 -2.1309 -1.9180 -1.9144 -1.6153 -1.6129 -1.5510 -1.5489 -1.4689 -1.4676 -1.1180 -1.1141 -0.9459 -0.9431 -0.8209 -0.8149 -0.7815 -0.7781 -0.4412 -0.4398 -0.3862 -0.3844 0.0978 0.1020 0.3463 0.3507 0.5255 0.5289 0.8206 0.8223 1.0763 1.0783 8.0275 8.0276 10.0356 10.0363 10.3868 10.3880 10.6564 10.6639 11.0726 11.0796 11.2128 11.2181 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 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 = 0.3333-0.0024 0.1976 ( 6498 PWs) bands (ev): -18.3122 -18.3122 -18.0830 -18.0829 -17.1973 -17.1970 -16.8685 -16.8681 -16.4260 -16.4247 -16.4150 -16.4141 -16.3557 -16.3555 -16.3295 -16.3286 -7.9840 -7.9836 -7.4379 -7.4376 -5.7112 -5.7104 -5.2656 -5.2636 -4.6196 -4.6174 -4.4956 -4.4944 -4.3938 -4.3901 -4.2689 -4.2675 -1.9773 -1.9747 -1.8372 -1.8316 -1.6777 -1.6746 -1.5944 -1.5911 -1.4459 -1.4428 -1.2000 -1.1966 -1.0128 -1.0027 -0.9707 -0.9634 -0.8023 -0.7979 -0.7223 -0.7155 0.0734 0.0752 0.2513 0.2561 0.4016 0.4056 0.5703 0.5760 0.7403 0.7449 0.8778 0.8812 8.3283 8.3283 9.1813 9.1815 10.6944 10.6990 10.8388 10.8462 11.0577 11.0627 11.3289 11.3309 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 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 = 0.3333-0.0024-0.2063 ( 6494 PWs) bands (ev): -18.3125 -18.3124 -18.0821 -18.0820 -17.2014 -17.2012 -16.8639 -16.8635 -16.4253 -16.4248 -16.4165 -16.4158 -16.3546 -16.3544 -16.3302 -16.3295 -8.0048 -8.0046 -7.4057 -7.4052 -5.7365 -5.7359 -5.2538 -5.2528 -4.6132 -4.6090 -4.5016 -4.4986 -4.3715 -4.3702 -4.2915 -4.2907 -1.9494 -1.9477 -1.8508 -1.8464 -1.6797 -1.6731 -1.6321 -1.6275 -1.4058 -1.4034 -1.2247 -1.2200 -1.0221 -1.0144 -0.9485 -0.9415 -0.7751 -0.7729 -0.7490 -0.7449 0.0620 0.0639 0.2846 0.2914 0.3895 0.3943 0.5710 0.5750 0.7030 0.7055 0.9059 0.9088 8.3579 8.3580 9.1419 9.1421 10.7637 10.7704 10.9106 10.9170 10.9924 11.0002 11.2849 11.2889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2839 0.0130 ( 6494 PWs) bands (ev): -18.1791 -18.1791 -17.6998 -17.6998 -17.6082 -17.6082 -17.0267 -17.0267 -16.4423 -16.4423 -16.4318 -16.4318 -16.3927 -16.3927 -16.3490 -16.3490 -7.7177 -7.7177 -6.6350 -6.6350 -6.4450 -6.4450 -5.3191 -5.3191 -4.5768 -4.5768 -4.4829 -4.4829 -4.2186 -4.2186 -4.0654 -4.0654 -2.1997 -2.1997 -1.9623 -1.9623 -1.8691 -1.8691 -1.6795 -1.6795 -1.4195 -1.4195 -1.3555 -1.3555 -1.0221 -1.0221 -0.6755 -0.6755 -0.6400 -0.6400 -0.3864 -0.3864 -0.3012 -0.3012 -0.0668 -0.0668 0.1437 0.1437 0.3714 0.3714 0.4959 0.4959 1.1197 1.1197 9.4540 9.4540 9.5904 9.5904 10.2508 10.2508 11.0225 11.0225 11.0806 11.0806 11.2058 11.2059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2839 0.2150 ( 6505 PWs) bands (ev): -18.1119 -18.1117 -17.9254 -17.9252 -17.3631 -17.3628 -17.1251 -17.1246 -16.4380 -16.4378 -16.4246 -16.4245 -16.3915 -16.3913 -16.3504 -16.3504 -7.5744 -7.5734 -7.1482 -7.1469 -5.9185 -5.9170 -5.4671 -5.4643 -4.5129 -4.5069 -4.3889 -4.3866 -4.3205 -4.3167 -4.1563 -4.1553 -2.1231 -2.1221 -2.0136 -2.0111 -1.7643 -1.7610 -1.6012 -1.5989 -1.4366 -1.4339 -1.3659 -1.3632 -1.0963 -1.0856 -0.9714 -0.9700 -0.7146 -0.7082 -0.6379 -0.6373 -0.0390 -0.0368 0.1086 0.1111 0.2507 0.2552 0.4165 0.4173 0.5905 0.5947 0.9511 0.9526 9.6475 9.6482 9.7355 9.7366 10.0073 10.0091 10.3076 10.3098 11.1514 11.1536 11.3696 11.3716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0923 0.0087 ( 6479 PWs) bands (ev): -18.1751 -18.1751 -17.7032 -17.7027 -17.6067 -17.6063 -17.0318 -17.0315 -16.4445 -16.4438 -16.4339 -16.4332 -16.3847 -16.3843 -16.3516 -16.3507 -7.6992 -7.6987 -6.6628 -6.6621 -6.4165 -6.4155 -5.4018 -5.4004 -4.5866 -4.5824 -4.4207 -4.4180 -4.2555 -4.2541 -4.0506 -4.0490 -2.1769 -2.1743 -2.0391 -2.0358 -1.9392 -1.9355 -1.7413 -1.7393 -1.4461 -1.4449 -1.0499 -1.0426 -0.9436 -0.9392 -0.6879 -0.6850 -0.6523 -0.6482 -0.5236 -0.5196 -0.1708 -0.1632 -0.0407 -0.0381 0.0902 0.0955 0.3164 0.3189 0.5228 0.5245 1.0502 1.0520 9.0852 9.0855 10.2355 10.2365 10.3031 10.3036 10.9463 10.9528 11.0702 11.0749 11.2402 11.2453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0923 0.2106 ( 6491 PWs) bands (ev): -18.1091 -18.1090 -17.9227 -17.9225 -17.3688 -17.3686 -17.1274 -17.1270 -16.4382 -16.4377 -16.4290 -16.4283 -16.3820 -16.3815 -16.3537 -16.3528 -7.5700 -7.5692 -7.1240 -7.1231 -5.9454 -5.9443 -5.5139 -5.5119 -4.5263 -4.5214 -4.3779 -4.3751 -4.3035 -4.3015 -4.1499 -4.1482 -2.0948 -2.0931 -1.9807 -1.9764 -1.9206 -1.9164 -1.7606 -1.7580 -1.3394 -1.3373 -1.2028 -1.1983 -1.0629 -1.0568 -0.9471 -0.9430 -0.6911 -0.6847 -0.5796 -0.5754 -0.0071 -0.0029 0.0492 0.0522 0.2806 0.2869 0.4650 0.4709 0.5085 0.5118 0.8729 0.8750 9.3282 9.3284 9.8291 9.8297 10.3232 10.3243 10.6453 10.6470 11.0417 11.0439 11.1338 11.1369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0923-0.1932 ( 6475 PWs) bands (ev): -18.1081 -18.1079 -17.9253 -17.9251 -17.3625 -17.3621 -17.1328 -17.1324 -16.4379 -16.4369 -16.4282 -16.4274 -16.3836 -16.3831 -16.3530 -16.3521 -7.5459 -7.5451 -7.1625 -7.1612 -5.9162 -5.9145 -5.5279 -5.5258 -4.5154 -4.5137 -4.3957 -4.3946 -4.3092 -4.3071 -4.1350 -4.1341 -2.0976 -2.0954 -1.9903 -1.9886 -1.8886 -1.8852 -1.7835 -1.7805 -1.3378 -1.3347 -1.1625 -1.1603 -1.0971 -1.0871 -0.9744 -0.9727 -0.6272 -0.6228 -0.6134 -0.6111 -0.0345 -0.0304 0.0664 0.0680 0.3010 0.3038 0.4137 0.4175 0.5509 0.5573 0.8687 0.8718 9.2828 9.2833 9.8828 9.8838 10.3860 10.3877 10.5351 10.5373 11.0120 11.0151 11.1962 11.1967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0994 0.0043 ( 6489 PWs) bands (ev): -18.1627 -18.1627 -17.7172 -17.7170 -17.5954 -17.5952 -17.0587 -17.0585 -16.4496 -16.4495 -16.4393 -16.4390 -16.3619 -16.3616 -16.3438 -16.3430 -7.6938 -7.6934 -6.6909 -6.6898 -6.4346 -6.4338 -5.4146 -5.4128 -4.5928 -4.5887 -4.3880 -4.3863 -4.2410 -4.2401 -4.0440 -4.0425 -2.1627 -2.1614 -2.0589 -2.0538 -1.9580 -1.9528 -1.7370 -1.7345 -1.4418 -1.4398 -1.0935 -1.0885 -0.9252 -0.9238 -0.7061 -0.7029 -0.5966 -0.5938 -0.5577 -0.5535 -0.0811 -0.0773 -0.0379 -0.0346 0.0371 0.0399 0.3733 0.3748 0.5364 0.5388 1.0420 1.0427 9.0893 9.0897 10.2464 10.2465 10.2742 10.2751 10.9481 10.9519 11.0895 11.0966 11.2005 11.2037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0994 0.2063 ( 6492 PWs) bands (ev): -18.0985 -18.0985 -17.9183 -17.9181 -17.3781 -17.3777 -17.1496 -17.1494 -16.4425 -16.4425 -16.4360 -16.4356 -16.3574 -16.3567 -16.3479 -16.3473 -7.5711 -7.5708 -7.1346 -7.1331 -5.9770 -5.9755 -5.5286 -5.5279 -4.5075 -4.5065 -4.3554 -4.3531 -4.2999 -4.2989 -4.1394 -4.1384 -2.1004 -2.0993 -2.0004 -1.9971 -1.8711 -1.8675 -1.8155 -1.8133 -1.3206 -1.3191 -1.1908 -1.1882 -1.0910 -1.0812 -0.9848 -0.9830 -0.6213 -0.6165 -0.6063 -0.6030 0.0323 0.0349 0.0629 0.0652 0.2810 0.2836 0.4737 0.4761 0.5379 0.5427 0.8721 0.8733 9.3165 9.3173 9.8518 9.8527 10.3501 10.3524 10.6373 10.6399 10.9879 10.9922 11.0595 11.0609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0994-0.1976 ( 6490 PWs) bands (ev): -18.0974 -18.0973 -17.9209 -17.9209 -17.3721 -17.3719 -17.1545 -17.1540 -16.4420 -16.4414 -16.4365 -16.4360 -16.3593 -16.3591 -16.3461 -16.3448 -7.5410 -7.5398 -7.1834 -7.1830 -5.9284 -5.9278 -5.5597 -5.5569 -4.5195 -4.5144 -4.3495 -4.3470 -4.2951 -4.2940 -4.1389 -4.1377 -2.0886 -2.0873 -2.0028 -2.0002 -1.9268 -1.9221 -1.7535 -1.7510 -1.3568 -1.3542 -1.2152 -1.2108 -1.0488 -1.0430 -0.9644 -0.9577 -0.6591 -0.6530 -0.5898 -0.5848 0.0241 0.0283 0.0707 0.0717 0.2443 0.2495 0.4951 0.4964 0.5679 0.5706 0.8575 0.8583 9.3027 9.3031 9.8627 9.8637 10.3778 10.3793 10.5942 10.5949 10.9566 10.9591 11.0757 11.0792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8589 0.0261 ( 6512 PWs) bands (ev): -18.1539 -18.1539 -17.7286 -17.7286 -17.5851 -17.5851 -17.0806 -17.0806 -16.4542 -16.4542 -16.4405 -16.4405 -16.3503 -16.3503 -16.3323 -16.3323 -7.7080 -7.7080 -6.6883 -6.6883 -6.4808 -6.4808 -5.3520 -5.3520 -4.5898 -4.5898 -4.4187 -4.4187 -4.1748 -4.1748 -4.0615 -4.0615 -2.1734 -2.1734 -2.0224 -2.0224 -1.8804 -1.8804 -1.6806 -1.6806 -1.4057 -1.4057 -1.3903 -1.3903 -1.0064 -1.0064 -0.7006 -0.7006 -0.6431 -0.6431 -0.3999 -0.3999 -0.1744 -0.1744 -0.0565 -0.0565 0.1382 0.1382 0.4002 0.4002 0.5536 0.5536 1.1134 1.1134 9.4734 9.4734 9.5714 9.5714 10.2591 10.2591 10.9780 10.9780 11.0782 11.0782 11.1485 11.1485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8589 0.2280 ( 6495 PWs) bands (ev): -18.0905 -18.0904 -17.9169 -17.9167 -17.3816 -17.3813 -17.1691 -17.1687 -16.4465 -16.4464 -16.4389 -16.4388 -16.3459 -16.3452 -16.3369 -16.3362 -7.5720 -7.5710 -7.1782 -7.1769 -5.9636 -5.9623 -5.5153 -5.5128 -4.4924 -4.4873 -4.3350 -4.3337 -4.2846 -4.2808 -4.1566 -4.1556 -2.1135 -2.1127 -2.0449 -2.0446 -1.7700 -1.7680 -1.6319 -1.6283 -1.4266 -1.4252 -1.3974 -1.3943 -1.0811 -1.0694 -0.9784 -0.9741 -0.7158 -0.7097 -0.6089 -0.6066 0.0450 0.0472 0.1361 0.1394 0.2219 0.2242 0.4263 0.4281 0.6633 0.6652 0.9520 0.9520 9.6894 9.6899 9.6962 9.6963 10.0278 10.0294 10.3383 10.3389 11.0208 11.0246 11.1927 11.1953 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 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 3.9400 ev ! total energy = -301.40240992 Ry Harris-Foulkes estimate = -301.40240992 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -206.73582719 Ry hartree contribution = 134.53179873 Ry xc contribution = -81.76074404 Ry ewald contribution = -147.43763742 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file SiO2.save init_run : 12.05s CPU 30.76s WALL ( 1 calls) electrons : 842.10s CPU 858.19s WALL ( 1 calls) Called by init_run: wfcinit : 9.53s CPU 14.05s WALL ( 1 calls) potinit : 0.64s CPU 2.77s WALL ( 1 calls) Called by electrons: c_bands : 757.65s CPU 770.32s WALL ( 24 calls) sum_band : 80.19s CPU 81.40s WALL ( 24 calls) v_of_rho : 0.49s CPU 1.59s WALL ( 25 calls) v_h : 0.02s CPU 0.10s WALL ( 25 calls) v_xc : 0.45s CPU 1.10s WALL ( 25 calls) newd : 3.13s CPU 3.47s WALL ( 25 calls) mix_rho : 0.59s CPU 1.75s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.86s CPU 1.57s WALL ( 2744 calls) cegterg : 743.64s CPU 756.12s WALL ( 1344 calls) Called by sum_band: sum_band:bec : 4.19s CPU 4.54s WALL ( 1344 calls) addusdens : 1.36s CPU 1.37s WALL ( 24 calls) Called by *egterg: h_psi : 380.11s CPU 385.87s WALL ( 5527 calls) s_psi : 28.38s CPU 28.39s WALL ( 5527 calls) g_psi : 0.82s CPU 0.89s WALL ( 4127 calls) cdiaghg : 209.97s CPU 209.47s WALL ( 5471 calls) cegterg:over : 61.49s CPU 60.78s WALL ( 4127 calls) cegterg:upda : 16.58s CPU 17.73s WALL ( 4127 calls) cegterg:last : 8.69s CPU 9.08s WALL ( 1423 calls) Called by h_psi: h_psi:vloc : 308.88s CPU 312.28s WALL ( 5527 calls) h_psi:vnl : 70.71s CPU 72.73s WALL ( 5527 calls) add_vuspsi : 23.46s CPU 25.21s WALL ( 5527 calls) General routines calbec : 63.17s CPU 63.21s WALL ( 6871 calls) fft : 1.07s CPU 2.84s WALL ( 759 calls) ffts : 0.10s CPU 0.24s WALL ( 196 calls) fftw : 346.63s CPU 349.29s WALL ( 1387732 calls) interpolate : 0.35s CPU 0.72s WALL ( 196 calls) Parallel routines fft_scatter : 202.17s CPU 201.96s WALL ( 1388687 calls) PWSCF : 14m27.12s CPU 16m11.75s WALL This run was terminated on: 18:26:15 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=