Program PWSCF v.5.1.1 starts on 17Jul2015 at 20:27:11 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 55 31 9 2348 1022 166 Max 56 32 10 2352 1053 169 Sum 2649 1533 457 112751 49839 8031 bravais-lattice index = 14 lattice parameter (alat) = 10.1945 a.u. unit-cell volume = 1144.8208 (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)= 10.194491 celldm(2)= 1.000000 celldm(3)= 1.206853 celldm(4)= 0.273388 celldm(5)= 0.273388 celldm(6)= -0.158659 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.158659 0.987333 0.000000 ) a(3) = ( 0.329939 0.387191 1.094402 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.160694 -0.358331 ) b(2) = ( 0.000000 1.012829 -0.358331 ) b(3) = ( 0.000000 0.000000 0.913741 ) 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2284352), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4568703), wk = 0.0100000 k( 4) = ( 0.0000000 0.2025658 -0.0716663), wk = 0.0200000 k( 5) = ( 0.0000000 0.2025658 0.1567689), wk = 0.0200000 k( 6) = ( 0.0000000 0.2025658 -0.5285366), wk = 0.0200000 k( 7) = ( 0.0000000 0.2025658 -0.3001014), wk = 0.0200000 k( 8) = ( 0.0000000 0.4051316 -0.1433325), wk = 0.0200000 k( 9) = ( 0.0000000 0.4051316 0.0851026), wk = 0.0200000 k( 10) = ( 0.0000000 0.4051316 -0.6002029), wk = 0.0200000 k( 11) = ( 0.0000000 0.4051316 -0.3717677), wk = 0.0200000 k( 12) = ( 0.2000000 0.0321389 -0.0716663), wk = 0.0200000 k( 13) = ( 0.2000000 0.0321389 0.1567689), wk = 0.0200000 k( 14) = ( 0.2000000 0.0321389 -0.5285366), wk = 0.0200000 k( 15) = ( 0.2000000 0.0321389 -0.3001014), wk = 0.0200000 k( 16) = ( 0.2000000 0.2347047 -0.1433325), wk = 0.0200000 k( 17) = ( 0.2000000 0.2347047 0.0851026), wk = 0.0200000 k( 18) = ( 0.2000000 0.2347047 -0.6002029), wk = 0.0200000 k( 19) = ( 0.2000000 0.2347047 -0.3717677), wk = 0.0200000 k( 20) = ( 0.2000000 0.4372705 -0.2149988), wk = 0.0200000 k( 21) = ( 0.2000000 0.4372705 0.0134363), wk = 0.0200000 k( 22) = ( 0.2000000 0.4372705 -0.6718692), wk = 0.0200000 k( 23) = ( 0.2000000 0.4372705 -0.4434340), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3729927 0.0716663), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3729927 0.3001014), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3729927 -0.3852041), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3729927 -0.1567689), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1704269 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1704269 0.2284352), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1704269 -0.4568703), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1704269 -0.2284352), wk = 0.0200000 k( 32) = ( 0.4000000 0.0642778 -0.1433325), wk = 0.0200000 k( 33) = ( 0.4000000 0.0642778 0.0851026), wk = 0.0200000 k( 34) = ( 0.4000000 0.0642778 -0.6002029), wk = 0.0200000 k( 35) = ( 0.4000000 0.0642778 -0.3717677), wk = 0.0200000 k( 36) = ( 0.4000000 0.2668436 -0.2149988), wk = 0.0200000 k( 37) = ( 0.4000000 0.2668436 0.0134363), wk = 0.0200000 k( 38) = ( 0.4000000 0.2668436 -0.6718692), wk = 0.0200000 k( 39) = ( 0.4000000 0.2668436 -0.4434340), wk = 0.0200000 k( 40) = ( 0.4000000 0.4694094 -0.2866651), wk = 0.0200000 k( 41) = ( 0.4000000 0.4694094 -0.0582299), wk = 0.0200000 k( 42) = ( 0.4000000 0.4694094 -0.7435354), wk = 0.0200000 k( 43) = ( 0.4000000 0.4694094 -0.5151003), wk = 0.0200000 k( 44) = ( 0.4000000 -0.3408539 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.3408539 0.2284352), wk = 0.0200000 k( 46) = ( 0.4000000 -0.3408539 -0.4568703), wk = 0.0200000 k( 47) = ( 0.4000000 -0.3408539 -0.2284352), wk = 0.0200000 k( 48) = ( 0.4000000 -0.1382880 -0.0716663), wk = 0.0200000 k( 49) = ( 0.4000000 -0.1382880 0.1567689), wk = 0.0200000 k( 50) = ( 0.4000000 -0.1382880 -0.5285366), wk = 0.0200000 k( 51) = ( 0.4000000 -0.1382880 -0.3001014), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 112751 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 49839 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 270, 76) NL pseudopotentials 0.35 Mb ( 135, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2349) G-vector shells 0.02 Mb ( 2236) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 270, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 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 57.3 secs per-process dynamical memory: 40.8 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 102.4 secs total energy = -300.98749109 Ry Harris-Foulkes estimate = -302.23054751 Ry estimated scf accuracy < 3.11150722 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 1.1 total cpu time spent up to now is 122.8 secs total energy = -300.76784426 Ry Harris-Foulkes estimate = -301.18122892 Ry estimated scf accuracy < 0.73918991 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 4.6 total cpu time spent up to now is 173.2 secs total energy = -301.26610919 Ry Harris-Foulkes estimate = -301.61184092 Ry estimated scf accuracy < 0.81058757 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 1.0 total cpu time spent up to now is 193.0 secs total energy = -301.16905565 Ry Harris-Foulkes estimate = -301.31214257 Ry estimated scf accuracy < 0.20547916 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 4.0 total cpu time spent up to now is 239.4 secs total energy = -301.46567732 Ry Harris-Foulkes estimate = -301.65282797 Ry estimated scf accuracy < 0.88118192 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 259.1 secs total energy = -301.32101240 Ry Harris-Foulkes estimate = -301.47496339 Ry estimated scf accuracy < 0.52148227 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 3.0 total cpu time spent up to now is 294.3 secs total energy = -301.39083107 Ry Harris-Foulkes estimate = -301.39451920 Ry estimated scf accuracy < 0.04595328 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.18E-05, avg # of iterations = 1.1 total cpu time spent up to now is 314.3 secs total energy = -301.39650635 Ry Harris-Foulkes estimate = -301.39167862 Ry estimated scf accuracy < 0.03846927 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 334.0 secs total energy = -301.38032643 Ry Harris-Foulkes estimate = -301.39691823 Ry estimated scf accuracy < 0.04943635 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 353.7 secs total energy = -301.37286863 Ry Harris-Foulkes estimate = -301.38187922 Ry estimated scf accuracy < 0.01873530 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 4.4 total cpu time spent up to now is 395.7 secs total energy = -301.38131727 Ry Harris-Foulkes estimate = -301.38197511 Ry estimated scf accuracy < 0.00200484 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-06, avg # of iterations = 5.7 total cpu time spent up to now is 426.7 secs total energy = -301.38144293 Ry Harris-Foulkes estimate = -301.38142051 Ry estimated scf accuracy < 0.00068423 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 1.4 total cpu time spent up to now is 447.2 secs total energy = -301.38113897 Ry Harris-Foulkes estimate = -301.38147026 Ry estimated scf accuracy < 0.00071595 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 3.3 total cpu time spent up to now is 482.1 secs total energy = -301.38139478 Ry Harris-Foulkes estimate = -301.38142434 Ry estimated scf accuracy < 0.00004332 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.77E-08, avg # of iterations = 3.4 total cpu time spent up to now is 524.3 secs total energy = -301.38146091 Ry Harris-Foulkes estimate = -301.38145072 Ry estimated scf accuracy < 0.00009263 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 544.0 secs total energy = -301.38142955 Ry Harris-Foulkes estimate = -301.38146137 Ry estimated scf accuracy < 0.00011482 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.77E-08, avg # of iterations = 1.1 total cpu time spent up to now is 563.9 secs total energy = -301.38141457 Ry Harris-Foulkes estimate = -301.38143153 Ry estimated scf accuracy < 0.00005622 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.77E-08, avg # of iterations = 3.0 total cpu time spent up to now is 592.1 secs total energy = -301.38142397 Ry Harris-Foulkes estimate = -301.38142248 Ry estimated scf accuracy < 0.00000632 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.87E-09, avg # of iterations = 3.0 total cpu time spent up to now is 618.1 secs total energy = -301.38141890 Ry Harris-Foulkes estimate = -301.38142468 Ry estimated scf accuracy < 0.00000922 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.87E-09, avg # of iterations = 3.0 total cpu time spent up to now is 655.9 secs total energy = -301.38142133 Ry Harris-Foulkes estimate = -301.38142258 Ry estimated scf accuracy < 0.00000197 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-09, avg # of iterations = 4.5 total cpu time spent up to now is 697.9 secs total energy = -301.38142191 Ry Harris-Foulkes estimate = -301.38142223 Ry estimated scf accuracy < 0.00000072 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 722.0 secs total energy = -301.38142198 Ry Harris-Foulkes estimate = -301.38142198 Ry estimated scf accuracy < 0.00000010 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 3.3 total cpu time spent up to now is 757.3 secs total energy = -301.38142203 Ry Harris-Foulkes estimate = -301.38142202 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-11, avg # of iterations = 1.1 total cpu time spent up to now is 777.2 secs total energy = -301.38142202 Ry Harris-Foulkes estimate = -301.38142203 Ry estimated scf accuracy < 0.00000003 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-11, avg # of iterations = 1.1 total cpu time spent up to now is 797.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6215 PWs) bands (ev): -18.0978 -18.0978 -16.9915 -16.9915 -16.5836 -16.5836 -16.3281 -16.3281 -16.1390 -16.1390 -16.0097 -16.0097 -15.8043 -15.8043 -15.6363 -15.6363 -6.6586 -6.6586 -6.6564 -6.6564 -5.6387 -5.6387 -3.7146 -3.7146 -3.5825 -3.5825 -3.3483 -3.3483 -3.3378 -3.3378 -3.0209 -3.0209 -2.9030 -2.9030 -1.7522 -1.7522 -1.6440 -1.6440 -1.1658 -1.1658 -0.8309 -0.8309 -0.4696 -0.4696 -0.3776 -0.3776 -0.1224 -0.1224 0.2003 0.2003 0.2900 0.2900 0.5307 0.5307 0.5651 0.5651 0.8265 0.8265 0.9093 0.9093 1.0112 1.0112 1.3439 1.3439 6.9343 6.9343 9.9889 9.9889 10.0242 10.0242 10.4195 10.4195 10.5410 10.5410 10.9072 10.9072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2284 ( 6233 PWs) bands (ev): -18.0191 -18.0190 -17.2462 -17.2458 -16.5098 -16.5085 -16.2499 -16.2484 -16.0781 -16.0751 -16.0174 -16.0166 -15.8048 -15.8042 -15.6555 -15.6548 -7.1018 -7.1008 -6.4105 -6.4087 -5.2687 -5.2674 -3.9410 -3.9382 -3.5606 -3.5581 -3.4199 -3.4175 -3.2361 -3.2352 -3.1320 -3.1306 -2.7072 -2.7058 -1.8546 -1.8533 -1.5302 -1.5236 -1.1081 -1.1057 -0.8498 -0.8481 -0.4875 -0.4731 -0.4435 -0.4423 -0.1785 -0.1640 0.0274 0.0323 0.2461 0.2485 0.4180 0.4203 0.5032 0.5049 0.8530 0.8626 0.9637 0.9736 1.1654 1.1675 1.3595 1.3624 7.4126 7.4130 9.5625 9.5656 10.0885 10.0925 10.3615 10.3658 10.7802 10.7842 10.8374 10.8384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4569 ( 6226 PWs) bands (ev): -17.8945 -17.8945 -17.4792 -17.4792 -16.5138 -16.5138 -16.1741 -16.1741 -16.0312 -16.0312 -15.9535 -15.9535 -15.8429 -15.8429 -15.6736 -15.6736 -7.3085 -7.3085 -6.3531 -6.3531 -4.8004 -4.8004 -4.2907 -4.2907 -3.5856 -3.5856 -3.4028 -3.4028 -3.1977 -3.1977 -3.1534 -3.1534 -2.5583 -2.5583 -1.9653 -1.9653 -1.3549 -1.3549 -0.9945 -0.9945 -0.8789 -0.8789 -0.8031 -0.8031 -0.4245 -0.4245 -0.1909 -0.1909 0.0540 0.0540 0.1827 0.1827 0.2657 0.2657 0.4723 0.4723 0.9142 0.9142 0.9277 0.9277 1.3351 1.3351 1.3717 1.3717 8.4163 8.4163 8.5961 8.5961 10.1245 10.1245 10.5002 10.5002 10.5373 10.5373 11.2245 11.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026-0.0717 ( 6233 PWs) bands (ev): -18.0249 -18.0248 -17.0637 -17.0629 -16.6928 -16.6912 -16.2651 -16.2634 -16.1313 -16.1302 -15.9881 -15.9858 -15.8004 -15.7994 -15.6509 -15.6497 -6.8951 -6.8935 -6.2781 -6.2768 -5.5359 -5.5345 -3.7348 -3.7329 -3.6312 -3.6295 -3.3837 -3.3820 -3.3447 -3.3433 -3.0953 -3.0943 -2.8397 -2.8387 -1.8072 -1.8045 -1.5753 -1.5688 -1.1917 -1.1870 -0.8206 -0.8189 -0.5378 -0.5362 -0.3724 -0.3630 -0.2212 -0.2147 0.1213 0.1249 0.3005 0.3040 0.4532 0.4592 0.5486 0.5503 0.7316 0.7374 0.8579 0.8623 1.1039 1.1062 1.3196 1.3231 7.3566 7.3569 9.9107 9.9188 10.1295 10.1326 10.4650 10.4686 10.6559 10.6573 11.0469 11.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026 0.1568 ( 6218 PWs) bands (ev): -18.0192 -18.0191 -17.0916 -17.0910 -16.5722 -16.5716 -16.4221 -16.4208 -16.0893 -16.0870 -15.9990 -15.9974 -15.7799 -15.7790 -15.6462 -15.6451 -6.7060 -6.7050 -6.4673 -6.4643 -5.5187 -5.5182 -3.8316 -3.8288 -3.6257 -3.6219 -3.4517 -3.4510 -3.2810 -3.2798 -3.0849 -3.0834 -2.7524 -2.7516 -1.8570 -1.8560 -1.5768 -1.5721 -1.1251 -1.1195 -0.9298 -0.9276 -0.5649 -0.5614 -0.3217 -0.3165 -0.1305 -0.1240 0.1812 0.1851 0.3223 0.3256 0.4391 0.4425 0.4933 0.4946 0.7910 0.7990 0.8748 0.8831 0.9751 0.9774 1.3065 1.3075 7.4955 7.4956 9.7692 9.7718 10.0761 10.0795 10.3006 10.3023 10.7699 10.7735 10.9841 10.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026-0.5285 ( 6230 PWs) bands (ev): -17.8893 -17.8892 -17.3938 -17.3934 -16.5672 -16.5665 -16.2664 -16.2649 -16.0505 -16.0496 -15.9798 -15.9778 -15.7885 -15.7880 -15.6669 -15.6660 -7.1111 -7.1106 -6.3029 -6.3011 -4.9425 -4.9410 -4.2093 -4.2071 -3.6674 -3.6633 -3.4617 -3.4603 -3.2086 -3.2070 -3.1028 -3.1012 -2.5954 -2.5945 -1.9505 -1.9491 -1.4246 -1.4207 -1.1087 -1.1041 -0.8761 -0.8718 -0.7425 -0.7387 -0.3487 -0.3421 -0.1767 -0.1726 0.0441 0.0494 0.2073 0.2136 0.2835 0.2846 0.5016 0.5072 0.8167 0.8239 0.8828 0.8911 1.2231 1.2278 1.3220 1.3249 8.3617 8.3624 9.0807 9.0824 10.0222 10.0248 10.3267 10.3287 10.6839 10.6895 11.0787 11.0856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026-0.3001 ( 6236 PWs) bands (ev): -17.8988 -17.8987 -17.3797 -17.3791 -16.6170 -16.6159 -16.1802 -16.1797 -16.0682 -16.0671 -15.9653 -15.9637 -15.8168 -15.8155 -15.6735 -15.6725 -7.1888 -7.1880 -6.2369 -6.2361 -4.9837 -4.9810 -4.0932 -4.0905 -3.6854 -3.6824 -3.4230 -3.4204 -3.2172 -3.2162 -3.1250 -3.1239 -2.6730 -2.6718 -1.8956 -1.8946 -1.4163 -1.4095 -1.1631 -1.1597 -0.8106 -0.8014 -0.7231 -0.7213 -0.3933 -0.3876 -0.2036 -0.1973 -0.0389 -0.0345 0.1879 0.1906 0.3060 0.3076 0.5581 0.5625 0.7773 0.7850 0.8609 0.8679 1.2601 1.2673 1.3839 1.3909 8.0236 8.0242 9.3839 9.3885 10.1257 10.1274 10.5651 10.5679 10.7004 10.7046 10.9808 10.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4051-0.1433 ( 6232 PWs) bands (ev): -17.8593 -17.8592 -17.2512 -17.2507 -16.8046 -16.8039 -16.1963 -16.1956 -16.0891 -16.0875 -15.9651 -15.9625 -15.8052 -15.8042 -15.6810 -15.6802 -7.0120 -7.0115 -5.8646 -5.8631 -5.3468 -5.3457 -3.8417 -3.8410 -3.7578 -3.7572 -3.5812 -3.5786 -3.2999 -3.2992 -3.0650 -3.0647 -2.7346 -2.7341 -1.9024 -1.9010 -1.4518 -1.4465 -1.2366 -1.2326 -0.8841 -0.8794 -0.5733 -0.5690 -0.4384 -0.4354 -0.2375 -0.2353 -0.0206 -0.0178 0.2755 0.2768 0.3643 0.3666 0.5002 0.5028 0.6140 0.6160 0.7339 0.7356 1.2235 1.2263 1.3594 1.3625 8.3193 8.3202 9.5354 9.5399 10.0669 10.0686 10.4493 10.4521 10.7881 10.7916 11.1661 11.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4051 0.0851 ( 6218 PWs) bands (ev): -17.9131 -17.9130 -17.0779 -17.0775 -16.8334 -16.8330 -16.3439 -16.3427 -16.0900 -16.0886 -15.9759 -15.9735 -15.7606 -15.7595 -15.6672 -15.6660 -6.7434 -6.7423 -5.9924 -5.9905 -5.5767 -5.5752 -3.8615 -3.8592 -3.7371 -3.7363 -3.5489 -3.5468 -3.2741 -3.2737 -3.0990 -3.0980 -2.6971 -2.6965 -1.9160 -1.9150 -1.4792 -1.4724 -1.2310 -1.2251 -0.9783 -0.9746 -0.6437 -0.6412 -0.2574 -0.2552 -0.1236 -0.1174 0.0689 0.0742 0.2755 0.2805 0.3728 0.3778 0.4973 0.5013 0.6808 0.6881 0.7524 0.7555 1.0796 1.0808 1.2673 1.2683 8.2031 8.2039 9.6518 9.6567 10.0415 10.0460 10.3192 10.3214 10.7776 10.7809 11.0000 11.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4051-0.6002 ( 6219 PWs) bands (ev): -17.8761 -17.8760 -17.2039 -17.2034 -16.7188 -16.7185 -16.4093 -16.4085 -16.0631 -16.0627 -15.9770 -15.9763 -15.7420 -15.7411 -15.6685 -15.6674 -6.7161 -6.7152 -6.1776 -6.1757 -5.2981 -5.2974 -4.1039 -4.1021 -3.7408 -3.7381 -3.4816 -3.4801 -3.2320 -3.2310 -3.1330 -3.1325 -2.6104 -2.6099 -1.9502 -1.9492 -1.4580 -1.4570 -1.2471 -1.2448 -0.9018 -0.9004 -0.7189 -0.7176 -0.2955 -0.2929 -0.0919 -0.0874 0.0798 0.0849 0.1687 0.1700 0.3789 0.3819 0.5700 0.5789 0.6835 0.6871 0.7911 0.7934 1.0353 1.0375 1.2668 1.2678 8.6085 8.6093 9.5124 9.5170 9.7503 9.7548 10.2817 10.2845 10.7455 10.7478 10.8832 10.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4051-0.3718 ( 6232 PWs) bands (ev): -17.8094 -17.8092 -17.3484 -17.3478 -16.7623 -16.7618 -16.2276 -16.2266 -16.0727 -16.0717 -15.9653 -15.9628 -15.7828 -15.7822 -15.6813 -15.6806 -7.0063 -7.0056 -5.9980 -5.9971 -5.0659 -5.0634 -4.0995 -4.0970 -3.8085 -3.8058 -3.5386 -3.5354 -3.2372 -3.2361 -3.0627 -3.0617 -2.6550 -2.6544 -1.9345 -1.9337 -1.3839 -1.3800 -1.2549 -1.2511 -0.9683 -0.9639 -0.6474 -0.6436 -0.2865 -0.2801 -0.2199 -0.2165 -0.0566 -0.0544 0.2235 0.2297 0.2612 0.2659 0.5786 0.5834 0.6220 0.6233 0.7718 0.7737 1.2198 1.2239 1.3321 1.3368 8.8089 8.8102 9.4064 9.4108 9.7176 9.7204 10.3518 10.3545 10.7833 10.7888 11.0247 11.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0321-0.0717 ( 6233 PWs) bands (ev): -18.0249 -18.0248 -17.0637 -17.0629 -16.6928 -16.6912 -16.2651 -16.2634 -16.1313 -16.1302 -15.9881 -15.9858 -15.8004 -15.7994 -15.6509 -15.6497 -6.8951 -6.8935 -6.2781 -6.2768 -5.5359 -5.5345 -3.7348 -3.7329 -3.6312 -3.6295 -3.3837 -3.3820 -3.3447 -3.3433 -3.0953 -3.0943 -2.8397 -2.8387 -1.8072 -1.8045 -1.5753 -1.5688 -1.1917 -1.1870 -0.8206 -0.8189 -0.5378 -0.5362 -0.3724 -0.3630 -0.2212 -0.2147 0.1213 0.1249 0.3005 0.3040 0.4532 0.4592 0.5486 0.5503 0.7316 0.7374 0.8579 0.8623 1.1039 1.1062 1.3196 1.3231 7.3566 7.3569 9.9107 9.9188 10.1295 10.1326 10.4650 10.4686 10.6559 10.6573 11.0469 11.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0321 0.1568 ( 6218 PWs) bands (ev): -18.0192 -18.0191 -17.0916 -17.0910 -16.5722 -16.5716 -16.4221 -16.4208 -16.0893 -16.0870 -15.9990 -15.9974 -15.7799 -15.7790 -15.6462 -15.6451 -6.7060 -6.7050 -6.4673 -6.4643 -5.5187 -5.5182 -3.8316 -3.8288 -3.6257 -3.6219 -3.4517 -3.4510 -3.2810 -3.2798 -3.0849 -3.0834 -2.7524 -2.7516 -1.8570 -1.8560 -1.5768 -1.5721 -1.1251 -1.1195 -0.9298 -0.9276 -0.5649 -0.5614 -0.3217 -0.3165 -0.1305 -0.1240 0.1812 0.1851 0.3223 0.3256 0.4391 0.4425 0.4933 0.4946 0.7910 0.7990 0.8748 0.8831 0.9751 0.9774 1.3065 1.3075 7.4955 7.4956 9.7692 9.7718 10.0761 10.0795 10.3006 10.3023 10.7699 10.7735 10.9841 10.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0321-0.5285 ( 6230 PWs) bands (ev): -17.8893 -17.8892 -17.3938 -17.3934 -16.5672 -16.5665 -16.2664 -16.2649 -16.0505 -16.0496 -15.9798 -15.9778 -15.7885 -15.7880 -15.6669 -15.6660 -7.1111 -7.1106 -6.3029 -6.3011 -4.9425 -4.9410 -4.2093 -4.2071 -3.6674 -3.6633 -3.4617 -3.4603 -3.2086 -3.2070 -3.1028 -3.1012 -2.5954 -2.5945 -1.9505 -1.9491 -1.4246 -1.4207 -1.1087 -1.1041 -0.8761 -0.8718 -0.7425 -0.7387 -0.3487 -0.3421 -0.1767 -0.1726 0.0441 0.0494 0.2073 0.2136 0.2835 0.2846 0.5016 0.5072 0.8167 0.8239 0.8828 0.8911 1.2231 1.2278 1.3220 1.3249 8.3617 8.3624 9.0807 9.0824 10.0222 10.0248 10.3267 10.3287 10.6839 10.6895 11.0787 11.0856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0321-0.3001 ( 6236 PWs) bands (ev): -17.8988 -17.8987 -17.3797 -17.3791 -16.6170 -16.6159 -16.1802 -16.1797 -16.0682 -16.0671 -15.9653 -15.9637 -15.8168 -15.8155 -15.6735 -15.6725 -7.1888 -7.1880 -6.2369 -6.2361 -4.9837 -4.9810 -4.0932 -4.0905 -3.6854 -3.6824 -3.4230 -3.4204 -3.2172 -3.2162 -3.1250 -3.1239 -2.6730 -2.6718 -1.8956 -1.8946 -1.4163 -1.4095 -1.1631 -1.1597 -0.8106 -0.8014 -0.7231 -0.7213 -0.3933 -0.3876 -0.2036 -0.1973 -0.0389 -0.0345 0.1879 0.1906 0.3060 0.3076 0.5581 0.5625 0.7773 0.7850 0.8609 0.8679 1.2601 1.2673 1.3839 1.3909 8.0236 8.0242 9.3839 9.3885 10.1257 10.1274 10.5651 10.5679 10.7004 10.7046 10.9808 10.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2347-0.1433 ( 6236 PWs) bands (ev): -17.9181 -17.9179 -17.2037 -17.2030 -16.7504 -16.7488 -16.2571 -16.2566 -16.0728 -16.0721 -15.9776 -15.9757 -15.7938 -15.7923 -15.6618 -15.6600 -7.0321 -7.0304 -6.0430 -6.0416 -5.3049 -5.3030 -3.8163 -3.8152 -3.7429 -3.7394 -3.4624 -3.4603 -3.3184 -3.3154 -3.1166 -3.1149 -2.7198 -2.7185 -1.9070 -1.9041 -1.4730 -1.4676 -1.2189 -1.2173 -0.8765 -0.8669 -0.6208 -0.6136 -0.3969 -0.3924 -0.1872 -0.1800 0.0125 0.0172 0.2834 0.2840 0.3689 0.3717 0.5140 0.5157 0.6592 0.6676 0.7709 0.7794 1.1554 1.1642 1.3839 1.3923 7.9124 7.9129 9.8944 9.9068 10.2253 10.2275 10.4145 10.4184 10.9774 10.9815 11.0793 11.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2347 0.0851 ( 6208 PWs) bands (ev): -17.9794 -17.9792 -16.9604 -16.9596 -16.7921 -16.7917 -16.4424 -16.4413 -16.0739 -16.0730 -15.9943 -15.9926 -15.7579 -15.7573 -15.6476 -15.6462 -6.6184 -6.6156 -6.2287 -6.2276 -5.6929 -5.6911 -3.7644 -3.7616 -3.5858 -3.5821 -3.4318 -3.4289 -3.2958 -3.2941 -3.2739 -3.2712 -2.6865 -2.6854 -1.9204 -1.9193 -1.5387 -1.5376 -1.2064 -1.2041 -0.9323 -0.9274 -0.7150 -0.7115 -0.1860 -0.1812 -0.1237 -0.1193 0.1944 0.2013 0.2592 0.2625 0.4409 0.4445 0.4848 0.4930 0.7157 0.7241 0.7860 0.7928 0.9958 1.0014 1.2820 1.2865 7.7767 7.7770 9.8324 9.8397 10.0812 10.0855 10.5184 10.5221 10.7806 10.7860 11.1166 11.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2347-0.6002 ( 6200 PWs) bands (ev): -17.9050 -17.9048 -17.2306 -17.2301 -16.6400 -16.6386 -16.4128 -16.4117 -16.0627 -16.0620 -15.9886 -15.9867 -15.7473 -15.7469 -15.6534 -15.6522 -6.8042 -6.8029 -6.2540 -6.2507 -5.2728 -5.2722 -4.0348 -4.0321 -3.7402 -3.7352 -3.5324 -3.5298 -3.2214 -3.2186 -3.1251 -3.1238 -2.5550 -2.5544 -1.9292 -1.9272 -1.4887 -1.4854 -1.1986 -1.1952 -0.8878 -0.8769 -0.7410 -0.7362 -0.2463 -0.2376 -0.1259 -0.1153 0.0802 0.0851 0.2230 0.2328 0.3372 0.3378 0.5173 0.5278 0.7186 0.7246 0.8327 0.8425 1.0397 1.0458 1.2884 1.2916 8.3782 8.3790 9.4817 9.4859 10.1348 10.1404 10.2232 10.2275 10.8312 10.8360 10.9516 10.9542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2347-0.3718 ( 6225 PWs) bands (ev): -17.8072 -17.8068 -17.4208 -17.4202 -16.7025 -16.7012 -16.1906 -16.1897 -16.0933 -16.0916 -15.9562 -15.9541 -15.7907 -15.7896 -15.6667 -15.6652 -7.1262 -7.1250 -6.1022 -6.0997 -4.7708 -4.7681 -4.3214 -4.3183 -3.8211 -3.8169 -3.5323 -3.5307 -3.2368 -3.2341 -3.0083 -3.0068 -2.6010 -2.6001 -1.9080 -1.9067 -1.3937 -1.3917 -1.1499 -1.1430 -1.0258 -1.0186 -0.6249 -0.6240 -0.3616 -0.3551 -0.1122 -0.1088 -0.0078 -0.0029 0.0884 0.0908 0.2186 0.2212 0.5762 0.5829 0.7460 0.7522 0.7625 0.7713 1.1721 1.1818 1.3882 1.3968 8.6580 8.6596 9.3596 9.3650 10.2397 10.2417 10.3989 10.4021 10.5172 10.5232 10.9374 10.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4373-0.2150 ( 6221 PWs) bands (ev): -17.7539 -17.7536 -17.3302 -17.3297 -16.8336 -16.8324 -16.2844 -16.2840 -16.0456 -16.0440 -15.9545 -15.9534 -15.7874 -15.7859 -15.6887 -15.6873 -6.9491 -6.9477 -5.7659 -5.7636 -5.1291 -5.1282 -4.1006 -4.0992 -3.8948 -3.8912 -3.5865 -3.5848 -3.3468 -3.3432 -2.9780 -2.9767 -2.6385 -2.6372 -1.9326 -1.9312 -1.4172 -1.4120 -1.2017 -1.1978 -1.0044 -0.9986 -0.5834 -0.5776 -0.4540 -0.4515 -0.1143 -0.1076 -0.0548 -0.0515 0.2234 0.2263 0.3201 0.3244 0.4604 0.4617 0.5895 0.5967 0.6623 0.6688 1.1217 1.1284 1.3697 1.3771 8.8408 8.8424 9.5619 9.5654 10.1235 10.1310 10.5520 10.5535 10.6686 10.6710 11.2646 11.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4373 0.0134 ( 6232 PWs) bands (ev): -17.8263 -17.8262 -17.1545 -17.1544 -16.8497 -16.8486 -16.4173 -16.4166 -16.0243 -16.0227 -15.9809 -15.9785 -15.7501 -15.7491 -15.6839 -15.6824 -6.7421 -6.7407 -5.7859 -5.7840 -5.5334 -5.5320 -3.8272 -3.8262 -3.7715 -3.7670 -3.5629 -3.5607 -3.3881 -3.3845 -3.1551 -3.1542 -2.6033 -2.6018 -1.9796 -1.9790 -1.4194 -1.4171 -1.2594 -1.2574 -0.9449 -0.9393 -0.7970 -0.7917 -0.2317 -0.2303 -0.1201 -0.1161 -0.0230 -0.0152 0.2014 0.2044 0.3815 0.3862 0.4847 0.4882 0.5928 0.5984 0.6943 0.6957 1.1279 1.1369 1.2901 1.2976 8.5979 8.5992 9.8003 9.8057 10.0843 10.0863 10.3925 10.3955 10.8017 10.8048 10.9868 10.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4373-0.6719 ( 6214 PWs) bands (ev): -17.8397 -17.8396 -17.1077 -17.1070 -16.8010 -16.7998 -16.5280 -16.5268 -16.0406 -16.0390 -15.9747 -15.9736 -15.7236 -15.7228 -15.6762 -15.6750 -6.4457 -6.4437 -6.1241 -6.1214 -5.4838 -5.4819 -4.0243 -4.0232 -3.7708 -3.7675 -3.4798 -3.4775 -3.3732 -3.3712 -3.1577 -3.1564 -2.5372 -2.5361 -1.9430 -1.9421 -1.4484 -1.4472 -1.2848 -1.2809 -0.9312 -0.9255 -0.7855 -0.7839 -0.2489 -0.2456 -0.0965 -0.0929 0.0573 0.0626 0.2263 0.2317 0.3921 0.3955 0.5434 0.5517 0.6395 0.6468 0.6954 0.7024 0.9904 0.9967 1.2124 1.2160 8.8318 8.8328 9.6135 9.6210 9.9224 9.9282 10.5387 10.5399 10.8237 10.8254 10.8842 10.8873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4373-0.4434 ( 6238 PWs) bands (ev): -17.7771 -17.7769 -17.2703 -17.2699 -16.8341 -16.8332 -16.3367 -16.3353 -16.0828 -16.0810 -15.9499 -15.9476 -15.7524 -15.7518 -15.6804 -15.6791 -6.7962 -6.7945 -5.9009 -5.8980 -5.1146 -5.1138 -4.2603 -4.2582 -3.8904 -3.8866 -3.5870 -3.5846 -3.3295 -3.3269 -2.9630 -2.9619 -2.5868 -2.5861 -1.8821 -1.8812 -1.4512 -1.4464 -1.2520 -1.2454 -0.9824 -0.9751 -0.6223 -0.6203 -0.3031 -0.2998 -0.0929 -0.0914 -0.0101 -0.0042 0.1802 0.1831 0.2827 0.2887 0.5531 0.5556 0.6012 0.6063 0.6897 0.6945 1.0437 1.0516 1.2648 1.2720 9.1362 9.1384 9.6463 9.6481 9.8233 9.8273 10.3045 10.3067 10.7064 10.7092 11.0413 11.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3730 0.0717 ( 6240 PWs) bands (ev): -17.8349 -17.8349 -17.1593 -17.1589 -16.8613 -16.8604 -16.3296 -16.3286 -16.0876 -16.0865 -15.9359 -15.9337 -15.7895 -15.7877 -15.6893 -15.6874 -6.7529 -6.7509 -5.8262 -5.8241 -5.4225 -5.4209 -4.0192 -4.0177 -3.7800 -3.7774 -3.6244 -3.6228 -3.3906 -3.3878 -2.9481 -2.9460 -2.7423 -2.7412 -1.8060 -1.8051 -1.4884 -1.4793 -1.2120 -1.2052 -0.8952 -0.8912 -0.5923 -0.5910 -0.4716 -0.4667 -0.1425 -0.1382 0.0095 0.0123 0.2996 0.3034 0.3724 0.3749 0.5137 0.5170 0.5742 0.5795 0.6539 0.6616 1.1008 1.1050 1.2202 1.2251 8.3699 8.3703 9.8452 9.8485 10.2469 10.2520 10.4412 10.4443 10.7104 10.7129 11.2585 11.2652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3730 0.3001 ( 6244 PWs) bands (ev): -17.7434 -17.7433 -17.3666 -17.3660 -16.7476 -16.7467 -16.3853 -16.3848 -16.0063 -16.0051 -15.9512 -15.9502 -15.7783 -15.7766 -15.7025 -15.7009 -6.8519 -6.8511 -5.9571 -5.9562 -5.0395 -5.0371 -4.1553 -4.1524 -3.7761 -3.7739 -3.5626 -3.5599 -3.3185 -3.3164 -3.0813 -3.0811 -2.6540 -2.6531 -1.9308 -1.9297 -1.4144 -1.4076 -1.1960 -1.1888 -0.8966 -0.8921 -0.7763 -0.7716 -0.4020 -0.4012 -0.1935 -0.1900 -0.0271 -0.0266 0.2345 0.2397 0.3587 0.3609 0.4952 0.5008 0.6085 0.6114 0.6740 0.6789 1.1549 1.1590 1.3147 1.3185 8.8541 8.8553 9.5700 9.5754 10.0099 10.0125 10.4891 10.4937 10.7459 10.7492 11.0333 11.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3730-0.3852 ( 6249 PWs) bands (ev): -17.7658 -17.7657 -17.3227 -17.3222 -16.6801 -16.6794 -16.5037 -16.5027 -16.0118 -16.0102 -15.9591 -15.9585 -15.7504 -15.7479 -15.6927 -15.6903 -6.6781 -6.6774 -6.1357 -6.1349 -5.0241 -5.0223 -4.2595 -4.2565 -3.7189 -3.7173 -3.5028 -3.5001 -3.3315 -3.3296 -3.1341 -3.1335 -2.6061 -2.6055 -1.9563 -1.9554 -1.3794 -1.3768 -1.2693 -1.2651 -0.9189 -0.9168 -0.7663 -0.7605 -0.3710 -0.3680 -0.1944 -0.1893 0.0893 0.0973 0.2335 0.2406 0.3387 0.3447 0.4847 0.4907 0.6461 0.6476 0.7137 0.7168 1.1466 1.1550 1.1942 1.2008 9.0413 9.0448 9.6172 9.6210 9.8049 9.8094 10.2035 10.2071 10.8721 10.8765 11.1171 11.1206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3730-0.1568 ( 6228 PWs) bands (ev): -17.8471 -17.8470 -17.1237 -17.1234 -16.8101 -16.8096 -16.4535 -16.4523 -16.0683 -16.0666 -15.9453 -15.9438 -15.7635 -15.7612 -15.6803 -15.6779 -6.5360 -6.5338 -6.0857 -6.0855 -5.3865 -5.3852 -4.1157 -4.1128 -3.7387 -3.7374 -3.5468 -3.5451 -3.4005 -3.4001 -2.9961 -2.9937 -2.6954 -2.6952 -1.8357 -1.8350 -1.4796 -1.4724 -1.2421 -1.2351 -0.9161 -0.9115 -0.6384 -0.6359 -0.3881 -0.3847 -0.1257 -0.1205 0.0950 0.1018 0.2651 0.2685 0.4182 0.4204 0.4757 0.4774 0.6428 0.6482 0.7031 0.7064 0.9724 0.9766 1.1903 1.1926 8.4482 8.4496 9.7940 9.7964 10.2080 10.2117 10.4946 10.4964 10.7772 10.7826 10.9579 10.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1704-0.0000 ( 6205 PWs) bands (ev): -17.9873 -17.9873 -17.0059 -17.0055 -16.7514 -16.7511 -16.3694 -16.3683 -16.1136 -16.1135 -15.9599 -15.9581 -15.8011 -15.7993 -15.6595 -15.6578 -6.5956 -6.5934 -6.3404 -6.3402 -5.5725 -5.5714 -3.7527 -3.7521 -3.6779 -3.6763 -3.5281 -3.5272 -3.4113 -3.4112 -2.9518 -2.9488 -2.8763 -2.8756 -1.7336 -1.7334 -1.5840 -1.5764 -1.1926 -1.1870 -0.7634 -0.7620 -0.5923 -0.5919 -0.4782 -0.4753 -0.1148 -0.1100 0.0917 0.0946 0.3509 0.3540 0.4304 0.4368 0.5897 0.5910 0.7180 0.7266 0.7522 0.7531 0.9829 0.9840 1.2398 1.2399 7.5526 7.5526 10.0915 10.0917 10.1334 10.1370 10.5468 10.5484 10.5614 10.5636 11.1147 11.1178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1704 0.2284 ( 6231 PWs) bands (ev): -17.9134 -17.9133 -17.2498 -17.2491 -16.6013 -16.5999 -16.3985 -16.3979 -16.0467 -16.0451 -15.9636 -15.9613 -15.7925 -15.7909 -15.6747 -15.6731 -6.8632 -6.8622 -6.2714 -6.2704 -5.2011 -5.2000 -4.0240 -4.0204 -3.6590 -3.6550 -3.4656 -3.4620 -3.3248 -3.3230 -3.0682 -3.0669 -2.7369 -2.7357 -1.8504 -1.8496 -1.5065 -1.4987 -1.1457 -1.1394 -0.8205 -0.8189 -0.6739 -0.6699 -0.4513 -0.4488 -0.1615 -0.1543 0.0465 0.0516 0.2634 0.2669 0.4272 0.4299 0.5133 0.5164 0.7042 0.7107 0.8012 0.8082 1.1311 1.1336 1.2554 1.2571 7.9618 7.9623 9.7339 9.7370 10.1133 10.1149 10.4919 10.4961 10.7976 10.7996 10.9784 10.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1704-0.4569 ( 6224 PWs) bands (ev): -17.7921 -17.7920 -17.4644 -17.4637 -16.5700 -16.5691 -16.3676 -16.3675 -16.0043 -16.0035 -15.9501 -15.9494 -15.7896 -15.7886 -15.6914 -15.6903 -7.0340 -7.0339 -6.2440 -6.2438 -4.7210 -4.7170 -4.3728 -4.3708 -3.6705 -3.6671 -3.4780 -3.4755 -3.2514 -3.2507 -3.0912 -3.0895 -2.6368 -2.6359 -1.9626 -1.9622 -1.3532 -1.3525 -1.1832 -1.1797 -0.8730 -0.8728 -0.7982 -0.7956 -0.3981 -0.3932 -0.2548 -0.2531 0.1352 0.1386 0.2441 0.2461 0.3067 0.3087 0.4324 0.4357 0.7539 0.7546 0.7917 0.7940 1.2391 1.2395 1.2997 1.3017 8.8861 8.8873 8.9241 8.9271 9.9863 9.9873 10.4050 10.4064 10.7407 10.7421 11.2311 11.2349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1704-0.2284 ( 6231 PWs) bands (ev): -17.9134 -17.9133 -17.2498 -17.2491 -16.6013 -16.5999 -16.3985 -16.3979 -16.0467 -16.0451 -15.9636 -15.9613 -15.7925 -15.7909 -15.6747 -15.6731 -6.8632 -6.8622 -6.2714 -6.2704 -5.2011 -5.2000 -4.0240 -4.0204 -3.6590 -3.6550 -3.4656 -3.4620 -3.3248 -3.3230 -3.0682 -3.0669 -2.7369 -2.7357 -1.8504 -1.8496 -1.5065 -1.4987 -1.1457 -1.1394 -0.8205 -0.8189 -0.6739 -0.6699 -0.4513 -0.4488 -0.1615 -0.1543 0.0465 0.0516 0.2634 0.2669 0.4272 0.4299 0.5133 0.5164 0.7042 0.7107 0.8012 0.8082 1.1311 1.1336 1.2554 1.2571 7.9618 7.9623 9.7339 9.7370 10.1133 10.1149 10.4919 10.4961 10.7976 10.7996 10.9784 10.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0643-0.1433 ( 6232 PWs) bands (ev): -17.8593 -17.8592 -17.2512 -17.2507 -16.8046 -16.8039 -16.1963 -16.1956 -16.0891 -16.0875 -15.9651 -15.9625 -15.8052 -15.8042 -15.6810 -15.6802 -7.0120 -7.0115 -5.8646 -5.8631 -5.3468 -5.3457 -3.8417 -3.8410 -3.7578 -3.7572 -3.5812 -3.5786 -3.2999 -3.2992 -3.0650 -3.0647 -2.7346 -2.7341 -1.9024 -1.9010 -1.4518 -1.4465 -1.2366 -1.2326 -0.8841 -0.8794 -0.5733 -0.5690 -0.4384 -0.4354 -0.2375 -0.2353 -0.0206 -0.0178 0.2755 0.2768 0.3643 0.3666 0.5002 0.5028 0.6140 0.6160 0.7339 0.7356 1.2235 1.2263 1.3594 1.3625 8.3193 8.3202 9.5354 9.5399 10.0669 10.0686 10.4493 10.4521 10.7881 10.7916 11.1661 11.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0643 0.0851 ( 6218 PWs) bands (ev): -17.9131 -17.9130 -17.0779 -17.0775 -16.8334 -16.8330 -16.3439 -16.3427 -16.0899 -16.0886 -15.9759 -15.9735 -15.7606 -15.7595 -15.6672 -15.6660 -6.7434 -6.7423 -5.9924 -5.9906 -5.5767 -5.5752 -3.8615 -3.8592 -3.7371 -3.7363 -3.5489 -3.5468 -3.2741 -3.2737 -3.0990 -3.0980 -2.6971 -2.6965 -1.9160 -1.9150 -1.4792 -1.4724 -1.2310 -1.2251 -0.9783 -0.9746 -0.6437 -0.6412 -0.2574 -0.2552 -0.1236 -0.1174 0.0689 0.0742 0.2755 0.2805 0.3728 0.3778 0.4973 0.5013 0.6808 0.6881 0.7524 0.7555 1.0796 1.0808 1.2673 1.2683 8.2031 8.2039 9.6518 9.6567 10.0415 10.0460 10.3192 10.3214 10.7776 10.7809 11.0000 11.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0643-0.6002 ( 6219 PWs) bands (ev): -17.8761 -17.8760 -17.2039 -17.2034 -16.7188 -16.7185 -16.4093 -16.4085 -16.0631 -16.0627 -15.9770 -15.9763 -15.7420 -15.7411 -15.6685 -15.6674 -6.7161 -6.7152 -6.1776 -6.1757 -5.2981 -5.2974 -4.1039 -4.1021 -3.7408 -3.7381 -3.4816 -3.4801 -3.2320 -3.2310 -3.1330 -3.1325 -2.6104 -2.6099 -1.9502 -1.9492 -1.4580 -1.4570 -1.2471 -1.2448 -0.9018 -0.9004 -0.7189 -0.7176 -0.2955 -0.2929 -0.0919 -0.0874 0.0798 0.0849 0.1687 0.1700 0.3789 0.3819 0.5700 0.5789 0.6835 0.6871 0.7911 0.7934 1.0353 1.0375 1.2668 1.2678 8.6085 8.6093 9.5124 9.5170 9.7503 9.7548 10.2817 10.2845 10.7455 10.7478 10.8832 10.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0643-0.3718 ( 6232 PWs) bands (ev): -17.8094 -17.8092 -17.3484 -17.3478 -16.7623 -16.7618 -16.2276 -16.2266 -16.0727 -16.0717 -15.9653 -15.9628 -15.7828 -15.7822 -15.6813 -15.6806 -7.0063 -7.0056 -5.9980 -5.9971 -5.0659 -5.0634 -4.0995 -4.0970 -3.8085 -3.8058 -3.5386 -3.5354 -3.2372 -3.2361 -3.0627 -3.0617 -2.6550 -2.6544 -1.9345 -1.9337 -1.3839 -1.3800 -1.2549 -1.2511 -0.9683 -0.9639 -0.6474 -0.6436 -0.2865 -0.2801 -0.2199 -0.2165 -0.0566 -0.0544 0.2235 0.2297 0.2612 0.2659 0.5786 0.5834 0.6220 0.6233 0.7718 0.7737 1.2198 1.2239 1.3321 1.3368 8.8089 8.8102 9.4064 9.4108 9.7176 9.7204 10.3518 10.3545 10.7833 10.7888 11.0246 11.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2668-0.2150 ( 6221 PWs) bands (ev): -17.7539 -17.7536 -17.3302 -17.3297 -16.8336 -16.8324 -16.2844 -16.2840 -16.0456 -16.0440 -15.9545 -15.9534 -15.7874 -15.7859 -15.6887 -15.6873 -6.9491 -6.9477 -5.7659 -5.7636 -5.1291 -5.1282 -4.1006 -4.0992 -3.8948 -3.8912 -3.5865 -3.5848 -3.3468 -3.3432 -2.9780 -2.9767 -2.6385 -2.6372 -1.9326 -1.9312 -1.4172 -1.4120 -1.2017 -1.1978 -1.0044 -0.9986 -0.5834 -0.5776 -0.4540 -0.4515 -0.1143 -0.1076 -0.0548 -0.0515 0.2234 0.2263 0.3201 0.3244 0.4604 0.4617 0.5895 0.5967 0.6623 0.6688 1.1217 1.1284 1.3697 1.3771 8.8408 8.8424 9.5619 9.5654 10.1235 10.1310 10.5520 10.5535 10.6686 10.6710 11.2646 11.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2668 0.0134 ( 6232 PWs) bands (ev): -17.8263 -17.8262 -17.1545 -17.1544 -16.8497 -16.8486 -16.4173 -16.4166 -16.0243 -16.0227 -15.9809 -15.9785 -15.7501 -15.7491 -15.6839 -15.6824 -6.7421 -6.7407 -5.7859 -5.7840 -5.5334 -5.5320 -3.8272 -3.8262 -3.7715 -3.7670 -3.5629 -3.5607 -3.3881 -3.3845 -3.1551 -3.1542 -2.6033 -2.6018 -1.9796 -1.9790 -1.4194 -1.4171 -1.2594 -1.2574 -0.9449 -0.9393 -0.7970 -0.7917 -0.2317 -0.2303 -0.1201 -0.1161 -0.0230 -0.0152 0.2014 0.2044 0.3815 0.3862 0.4847 0.4882 0.5928 0.5984 0.6943 0.6957 1.1279 1.1369 1.2901 1.2976 8.5979 8.5992 9.8003 9.8057 10.0843 10.0863 10.3925 10.3955 10.8017 10.8048 10.9868 10.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2668-0.6719 ( 6214 PWs) bands (ev): -17.8397 -17.8396 -17.1077 -17.1070 -16.8010 -16.7998 -16.5280 -16.5268 -16.0406 -16.0390 -15.9747 -15.9736 -15.7236 -15.7228 -15.6762 -15.6750 -6.4457 -6.4437 -6.1241 -6.1214 -5.4838 -5.4819 -4.0243 -4.0232 -3.7708 -3.7675 -3.4798 -3.4775 -3.3732 -3.3712 -3.1577 -3.1564 -2.5372 -2.5361 -1.9430 -1.9421 -1.4484 -1.4472 -1.2848 -1.2809 -0.9312 -0.9255 -0.7855 -0.7839 -0.2489 -0.2456 -0.0965 -0.0929 0.0573 0.0626 0.2263 0.2317 0.3921 0.3955 0.5434 0.5517 0.6395 0.6468 0.6954 0.7024 0.9904 0.9967 1.2124 1.2160 8.8318 8.8328 9.6135 9.6210 9.9224 9.9282 10.5387 10.5399 10.8237 10.8254 10.8842 10.8873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2668-0.4434 ( 6238 PWs) bands (ev): -17.7771 -17.7769 -17.2703 -17.2699 -16.8341 -16.8332 -16.3367 -16.3353 -16.0828 -16.0810 -15.9499 -15.9476 -15.7524 -15.7518 -15.6804 -15.6791 -6.7962 -6.7945 -5.9009 -5.8980 -5.1146 -5.1138 -4.2603 -4.2582 -3.8904 -3.8866 -3.5870 -3.5846 -3.3295 -3.3269 -2.9630 -2.9619 -2.5868 -2.5861 -1.8821 -1.8812 -1.4512 -1.4464 -1.2520 -1.2454 -0.9824 -0.9751 -0.6223 -0.6203 -0.3031 -0.2998 -0.0929 -0.0914 -0.0101 -0.0042 0.1802 0.1831 0.2827 0.2887 0.5531 0.5556 0.6012 0.6063 0.6897 0.6945 1.0437 1.0516 1.2648 1.2720 9.1362 9.1384 9.6463 9.6481 9.8233 9.8273 10.3045 10.3067 10.7064 10.7092 11.0413 11.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4694-0.2867 ( 6246 PWs) bands (ev): -17.6226 -17.6221 -17.3311 -17.3306 -16.9340 -16.9328 -16.3814 -16.3808 -16.0663 -16.0652 -15.9135 -15.9123 -15.7598 -15.7588 -15.7203 -15.7190 -6.6684 -6.6674 -5.5627 -5.5591 -4.8631 -4.8605 -4.7479 -4.7438 -3.9694 -3.9661 -3.5840 -3.5829 -3.4616 -3.4588 -2.8670 -2.8661 -2.6021 -2.6008 -1.8289 -1.8275 -1.4423 -1.4402 -1.2460 -1.2422 -0.9542 -0.9485 -0.5914 -0.5865 -0.5112 -0.5094 -0.0954 -0.0912 0.0902 0.0970 0.2050 0.2108 0.2274 0.2297 0.4163 0.4197 0.5240 0.5326 0.6007 0.6014 1.0241 1.0294 1.2181 1.2263 9.4335 9.4349 9.6805 9.6837 10.0240 10.0309 10.7300 10.7340 10.7642 10.7696 11.2754 11.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4694-0.0582 ( 6228 PWs) bands (ev): -17.6214 -17.6211 -17.3451 -17.3449 -16.8529 -16.8514 -16.5059 -16.5051 -15.9924 -15.9917 -15.9503 -15.9494 -15.7382 -15.7378 -15.7238 -15.7220 -6.6106 -6.6095 -5.6897 -5.6878 -5.1325 -5.1309 -4.3091 -4.3062 -3.8635 -3.8590 -3.5547 -3.5503 -3.4767 -3.4733 -3.0647 -3.0638 -2.5325 -2.5308 -1.9748 -1.9734 -1.3714 -1.3685 -1.2238 -1.2203 -0.9714 -0.9688 -0.8013 -0.7975 -0.3971 -0.3949 -0.1605 -0.1559 0.1124 0.1201 0.1320 0.1342 0.2786 0.2845 0.4184 0.4193 0.4952 0.5006 0.6657 0.6675 1.0593 1.0653 1.2973 1.3033 9.3384 9.3409 9.8638 9.8680 10.2040 10.2111 10.6406 10.6452 10.7016 10.7033 10.8780 10.8829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4694-0.7435 ( 6217 PWs) bands (ev): -17.6886 -17.6883 -17.2051 -17.2045 -16.8323 -16.8314 -16.6249 -16.6241 -16.0029 -16.0014 -15.9505 -15.9498 -15.7258 -15.7253 -15.7048 -15.7038 -6.2461 -6.2449 -6.0468 -6.0452 -5.2788 -5.2757 -4.2025 -4.1987 -3.7814 -3.7787 -3.5932 -3.5905 -3.3904 -3.3898 -3.2158 -3.2146 -2.4853 -2.4845 -1.9498 -1.9490 -1.3925 -1.3890 -1.2927 -1.2880 -0.9908 -0.9861 -0.7794 -0.7757 -0.3736 -0.3708 -0.1214 -0.1183 0.0633 0.0728 0.1970 0.1995 0.3247 0.3319 0.4429 0.4456 0.5099 0.5150 0.7014 0.7026 1.0532 1.0617 1.1767 1.1817 9.4549 9.4556 9.8703 9.8779 10.1332 10.1397 10.5065 10.5092 10.6369 10.6411 11.0528 11.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4694-0.5151 ( 6228 PWs) bands (ev): -17.6881 -17.6879 -17.1791 -17.1783 -16.9558 -16.9548 -16.4864 -16.4852 -16.0574 -16.0559 -15.9210 -15.9199 -15.7304 -15.7298 -15.7160 -15.7150 -6.4428 -6.4419 -5.6980 -5.6951 -5.3107 -5.3086 -4.4049 -4.4017 -3.9172 -3.9152 -3.5693 -3.5663 -3.4923 -3.4905 -2.9426 -2.9420 -2.5583 -2.5580 -1.7945 -1.7941 -1.4758 -1.4725 -1.3251 -1.3189 -0.9080 -0.9026 -0.6552 -0.6529 -0.4249 -0.4214 -0.0941 -0.0900 0.0940 0.1048 0.1676 0.1700 0.3641 0.3712 0.4443 0.4483 0.4970 0.5050 0.6500 0.6533 0.9754 0.9837 1.1356 1.1412 9.3812 9.3844 9.9040 9.9104 10.1681 10.1756 10.3912 10.3925 10.7148 10.7155 11.0955 11.0978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3409 0.0000 ( 6267 PWs) bands (ev): -17.7113 -17.7113 -17.1066 -17.1064 -17.0311 -17.0309 -16.4112 -16.4107 -16.0860 -16.0859 -15.8993 -15.8984 -15.7734 -15.7705 -15.7154 -15.7125 -6.5000 -6.4983 -5.5438 -5.5434 -5.4056 -5.4043 -4.4289 -4.4285 -3.8920 -3.8911 -3.5903 -3.5891 -3.5054 -3.5048 -2.8492 -2.8474 -2.6895 -2.6893 -1.6867 -1.6863 -1.4831 -1.4766 -1.3323 -1.3283 -0.8185 -0.8175 -0.6443 -0.6430 -0.5122 -0.5117 -0.0893 -0.0872 0.0409 0.0438 0.2801 0.2807 0.3232 0.3288 0.4518 0.4534 0.4889 0.4904 0.6049 0.6102 1.0339 1.0347 1.0994 1.0996 8.8505 8.8506 10.0344 10.0347 10.2226 10.2254 10.6523 10.6530 10.9058 10.9066 11.1935 11.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3409 0.2284 ( 6236 PWs) bands (ev): -17.6571 -17.6570 -17.2957 -17.2954 -16.8410 -16.8404 -16.5225 -16.5218 -16.0262 -16.0250 -15.9158 -15.9150 -15.7604 -15.7573 -15.7154 -15.7123 -6.4836 -6.4823 -5.8518 -5.8501 -5.0339 -5.0322 -4.4790 -4.4768 -3.8203 -3.8180 -3.6063 -3.6029 -3.4402 -3.4384 -3.0093 -3.0077 -2.6032 -2.6023 -1.8489 -1.8479 -1.4212 -1.4155 -1.2579 -1.2513 -0.9124 -0.9084 -0.6796 -0.6764 -0.5373 -0.5349 -0.1265 -0.1213 0.0675 0.0690 0.2529 0.2564 0.3264 0.3301 0.4311 0.4368 0.4754 0.4804 0.6710 0.6742 1.0636 1.0657 1.1511 1.1559 9.1620 9.1643 9.8649 9.8723 10.3516 10.3556 10.5083 10.5125 10.6893 10.6905 11.1794 11.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3409-0.4569 ( 6234 PWs) bands (ev): -17.5590 -17.5590 -17.4403 -17.4398 -16.7060 -16.7060 -16.6428 -16.6423 -15.9887 -15.9884 -15.9324 -15.9320 -15.7545 -15.7520 -15.7078 -15.7053 -6.4541 -6.4541 -6.0203 -6.0200 -4.7019 -4.7008 -4.6162 -4.6143 -3.7153 -3.7152 -3.6723 -3.6698 -3.2826 -3.2818 -3.2460 -3.2446 -2.5309 -2.5301 -1.9614 -1.9613 -1.3244 -1.3243 -1.2988 -1.2988 -0.9581 -0.9572 -0.7566 -0.7543 -0.4687 -0.4662 -0.2029 -0.2000 0.1478 0.1534 0.1859 0.1862 0.2988 0.3000 0.4318 0.4328 0.4546 0.4547 0.7203 0.7217 1.0595 1.0596 1.2556 1.2569 9.7263 9.7319 9.9000 9.9008 10.0478 10.0492 10.0792 10.0820 10.7688 10.7733 11.2202 11.2236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3409-0.2284 ( 6236 PWs) bands (ev): -17.6571 -17.6570 -17.2957 -17.2954 -16.8410 -16.8404 -16.5225 -16.5218 -16.0262 -16.0250 -15.9158 -15.9150 -15.7604 -15.7573 -15.7154 -15.7123 -6.4836 -6.4823 -5.8518 -5.8501 -5.0339 -5.0322 -4.4790 -4.4768 -3.8203 -3.8180 -3.6063 -3.6029 -3.4402 -3.4384 -3.0093 -3.0077 -2.6032 -2.6023 -1.8489 -1.8479 -1.4212 -1.4155 -1.2579 -1.2513 -0.9124 -0.9085 -0.6796 -0.6764 -0.5373 -0.5349 -0.1265 -0.1213 0.0675 0.0690 0.2529 0.2564 0.3264 0.3301 0.4311 0.4368 0.4754 0.4804 0.6710 0.6742 1.0636 1.0657 1.1511 1.1559 9.1620 9.1643 9.8649 9.8723 10.3516 10.3556 10.5083 10.5125 10.6893 10.6905 11.1794 11.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1383-0.0717 ( 6240 PWs) bands (ev): -17.8349 -17.8349 -17.1593 -17.1589 -16.8613 -16.8604 -16.3296 -16.3286 -16.0876 -16.0865 -15.9359 -15.9337 -15.7895 -15.7877 -15.6893 -15.6874 -6.7529 -6.7509 -5.8262 -5.8241 -5.4225 -5.4209 -4.0192 -4.0177 -3.7800 -3.7774 -3.6244 -3.6228 -3.3906 -3.3878 -2.9481 -2.9460 -2.7423 -2.7412 -1.8060 -1.8051 -1.4884 -1.4793 -1.2120 -1.2052 -0.8952 -0.8912 -0.5923 -0.5910 -0.4716 -0.4667 -0.1425 -0.1382 0.0095 0.0123 0.2996 0.3034 0.3724 0.3749 0.5137 0.5170 0.5742 0.5795 0.6539 0.6616 1.1008 1.1050 1.2202 1.2251 8.3699 8.3703 9.8452 9.8485 10.2469 10.2520 10.4412 10.4443 10.7104 10.7129 11.2585 11.2652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1383 0.1568 ( 6228 PWs) bands (ev): -17.8471 -17.8470 -17.1237 -17.1234 -16.8101 -16.8096 -16.4535 -16.4523 -16.0683 -16.0666 -15.9453 -15.9438 -15.7635 -15.7612 -15.6803 -15.6779 -6.5360 -6.5338 -6.0857 -6.0855 -5.3865 -5.3852 -4.1157 -4.1128 -3.7387 -3.7374 -3.5468 -3.5451 -3.4005 -3.4001 -2.9961 -2.9937 -2.6954 -2.6952 -1.8357 -1.8350 -1.4796 -1.4724 -1.2421 -1.2351 -0.9161 -0.9115 -0.6384 -0.6359 -0.3881 -0.3847 -0.1257 -0.1205 0.0950 0.1018 0.2651 0.2685 0.4182 0.4204 0.4757 0.4774 0.6428 0.6482 0.7031 0.7064 0.9724 0.9766 1.1903 1.1926 8.4482 8.4496 9.7940 9.7964 10.2080 10.2117 10.4946 10.4964 10.7772 10.7826 10.9579 10.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1383-0.5285 ( 6249 PWs) bands (ev): -17.7658 -17.7657 -17.3227 -17.3222 -16.6801 -16.6794 -16.5037 -16.5027 -16.0118 -16.0102 -15.9591 -15.9585 -15.7504 -15.7479 -15.6927 -15.6903 -6.6781 -6.6774 -6.1357 -6.1349 -5.0241 -5.0223 -4.2595 -4.2565 -3.7189 -3.7173 -3.5028 -3.5001 -3.3315 -3.3296 -3.1341 -3.1335 -2.6061 -2.6055 -1.9563 -1.9554 -1.3794 -1.3768 -1.2693 -1.2651 -0.9189 -0.9168 -0.7663 -0.7605 -0.3710 -0.3680 -0.1944 -0.1893 0.0893 0.0973 0.2335 0.2406 0.3387 0.3447 0.4847 0.4907 0.6461 0.6476 0.7137 0.7168 1.1466 1.1550 1.1942 1.2008 9.0413 9.0448 9.6172 9.6210 9.8049 9.8094 10.2035 10.2071 10.8721 10.8765 11.1171 11.1206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1383-0.3001 ( 6244 PWs) bands (ev): -17.7434 -17.7433 -17.3666 -17.3660 -16.7476 -16.7467 -16.3853 -16.3848 -16.0063 -16.0051 -15.9512 -15.9502 -15.7783 -15.7766 -15.7025 -15.7009 -6.8519 -6.8511 -5.9571 -5.9562 -5.0395 -5.0371 -4.1553 -4.1524 -3.7761 -3.7739 -3.5626 -3.5599 -3.3185 -3.3164 -3.0813 -3.0811 -2.6540 -2.6531 -1.9308 -1.9297 -1.4144 -1.4076 -1.1960 -1.1888 -0.8966 -0.8921 -0.7763 -0.7716 -0.4020 -0.4012 -0.1935 -0.1900 -0.0271 -0.0266 0.2345 0.2397 0.3587 0.3609 0.4952 0.5008 0.6085 0.6114 0.6740 0.6789 1.1549 1.1590 1.3147 1.3185 8.8541 8.8553 9.5700 9.5754 10.0099 10.0125 10.4891 10.4937 10.7459 10.7492 11.0333 11.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.9509 ev ! total energy = -301.38142201 Ry Harris-Foulkes estimate = -301.38142202 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.09728584 Ry hartree contribution = 125.10927549 Ry xc contribution = -80.99629071 Ry ewald contribution = -159.39712095 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file SiO2.save init_run : 13.55s CPU 31.19s WALL ( 1 calls) electrons : 724.07s CPU 740.20s WALL ( 1 calls) Called by init_run: wfcinit : 9.06s CPU 12.56s WALL ( 1 calls) potinit : 0.45s CPU 2.89s WALL ( 1 calls) Called by electrons: c_bands : 640.84s CPU 653.48s WALL ( 25 calls) sum_band : 78.82s CPU 80.24s WALL ( 25 calls) v_of_rho : 0.47s CPU 1.58s WALL ( 26 calls) v_h : 0.10s CPU 0.14s WALL ( 26 calls) v_xc : 0.36s CPU 0.89s WALL ( 26 calls) newd : 3.04s CPU 3.87s WALL ( 26 calls) mix_rho : 0.64s CPU 1.70s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.78s CPU 1.11s WALL ( 2601 calls) cegterg : 628.05s CPU 640.32s WALL ( 1275 calls) Called by sum_band: sum_band:bec : 4.03s CPU 4.30s WALL ( 1275 calls) addusdens : 1.39s CPU 1.40s WALL ( 25 calls) Called by *egterg: h_psi : 343.63s CPU 348.77s WALL ( 4594 calls) s_psi : 24.53s CPU 24.70s WALL ( 4594 calls) g_psi : 0.69s CPU 0.64s WALL ( 3268 calls) cdiaghg : 156.94s CPU 156.37s WALL ( 4543 calls) cegterg:over : 50.13s CPU 49.69s WALL ( 3268 calls) cegterg:upda : 12.28s CPU 13.17s WALL ( 3268 calls) cegterg:last : 6.95s CPU 7.36s WALL ( 1326 calls) Called by h_psi: h_psi:vloc : 282.84s CPU 285.68s WALL ( 4594 calls) h_psi:vnl : 60.35s CPU 61.73s WALL ( 4594 calls) add_vuspsi : 19.97s CPU 21.17s WALL ( 4594 calls) General routines calbec : 54.93s CPU 54.93s WALL ( 5869 calls) fft : 1.04s CPU 2.56s WALL ( 790 calls) ffts : 0.09s CPU 0.12s WALL ( 204 calls) fftw : 319.06s CPU 321.69s WALL ( 1231964 calls) interpolate : 0.31s CPU 0.44s WALL ( 204 calls) Parallel routines fft_scatter : 185.10s CPU 186.06s WALL ( 1232958 calls) PWSCF : 12m29.02s CPU 13m49.51s WALL This run was terminated on: 20:40:57 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=