Program PWSCF v.5.1.1 starts on 28Jul2015 at 1:32:54 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 78 45 13 2926 1279 201 Max 79 46 14 2932 1305 204 Sum 2519 1461 427 93743 41421 6473 bravais-lattice index = 14 lattice parameter (alat) = 9.9321 a.u. unit-cell volume = 950.8366 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 9.932124 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.133472 celldm(5)= -0.133472 celldm(6)= -0.133472 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.133472 0.991053 0.000000 ) a(3) = ( -0.133472 -0.152652 0.979225 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.134677 0.157298 ) b(2) = ( 0.000000 1.009028 0.157298 ) b(3) = ( 0.000000 0.000000 1.021215 ) 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2042430), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4084861), wk = 0.0160000 k( 4) = ( 0.0000000 0.2018056 0.0314597), wk = 0.0160000 k( 5) = ( 0.0000000 0.2018056 0.2357027), wk = 0.0160000 k( 6) = ( 0.0000000 0.2018056 0.4399458), wk = 0.0160000 k( 7) = ( 0.0000000 0.2018056 -0.3770264), wk = 0.0160000 k( 8) = ( 0.0000000 0.2018056 -0.1727834), wk = 0.0160000 k( 9) = ( 0.0000000 0.4036113 0.0629193), wk = 0.0160000 k( 10) = ( 0.0000000 0.4036113 0.2671624), wk = 0.0160000 k( 11) = ( 0.0000000 0.4036113 0.4714054), wk = 0.0160000 k( 12) = ( 0.0000000 0.4036113 -0.3455668), wk = 0.0160000 k( 13) = ( 0.0000000 0.4036113 -0.1413237), wk = 0.0160000 k( 14) = ( 0.2000000 0.0269354 0.0314597), wk = 0.0160000 k( 15) = ( 0.2000000 0.0269354 0.2357027), wk = 0.0160000 k( 16) = ( 0.2000000 0.0269354 0.4399458), wk = 0.0160000 k( 17) = ( 0.2000000 0.0269354 -0.3770264), wk = 0.0160000 k( 18) = ( 0.2000000 0.0269354 -0.1727834), wk = 0.0160000 k( 19) = ( 0.2000000 0.2287410 0.0629193), wk = 0.0160000 k( 20) = ( 0.2000000 0.2287410 0.2671624), wk = 0.0160000 k( 21) = ( 0.2000000 0.2287410 0.4714054), wk = 0.0160000 k( 22) = ( 0.2000000 0.2287410 -0.3455668), wk = 0.0160000 k( 23) = ( 0.2000000 0.2287410 -0.1413237), wk = 0.0160000 k( 24) = ( 0.2000000 0.4305466 0.0943790), wk = 0.0160000 k( 25) = ( 0.2000000 0.4305466 0.2986220), wk = 0.0160000 k( 26) = ( 0.2000000 0.4305466 0.5028651), wk = 0.0160000 k( 27) = ( 0.2000000 0.4305466 -0.3141071), wk = 0.0160000 k( 28) = ( 0.2000000 0.4305466 -0.1098641), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3766759 -0.0314597), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3766759 0.1727834), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3766759 0.3770264), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3766759 -0.4399458), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3766759 -0.2357027), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1748703 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1748703 0.2042430), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1748703 0.4084861), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1748703 -0.4084861), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1748703 -0.2042430), wk = 0.0160000 k( 39) = ( 0.4000000 0.0538707 0.0629193), wk = 0.0160000 k( 40) = ( 0.4000000 0.0538707 0.2671624), wk = 0.0160000 k( 41) = ( 0.4000000 0.0538707 0.4714054), wk = 0.0160000 k( 42) = ( 0.4000000 0.0538707 -0.3455668), wk = 0.0160000 k( 43) = ( 0.4000000 0.0538707 -0.1413237), wk = 0.0160000 k( 44) = ( 0.4000000 0.2556763 0.0943790), wk = 0.0160000 k( 45) = ( 0.4000000 0.2556763 0.2986220), wk = 0.0160000 k( 46) = ( 0.4000000 0.2556763 0.5028651), wk = 0.0160000 k( 47) = ( 0.4000000 0.2556763 -0.3141071), wk = 0.0160000 k( 48) = ( 0.4000000 0.2556763 -0.1098641), wk = 0.0160000 k( 49) = ( 0.4000000 0.4574820 0.1258386), wk = 0.0160000 k( 50) = ( 0.4000000 0.4574820 0.3300817), wk = 0.0160000 k( 51) = ( 0.4000000 0.4574820 0.5343247), wk = 0.0160000 k( 52) = ( 0.4000000 0.4574820 -0.2826475), wk = 0.0160000 k( 53) = ( 0.4000000 0.4574820 -0.0784044), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3497406 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3497406 0.2042430), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3497406 0.4084861), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3497406 -0.4084861), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3497406 -0.2042430), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1479349 0.0314597), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1479349 0.2357027), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1479349 0.4399458), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1479349 -0.3770264), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1479349 -0.1727834), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 93743 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 41421 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 336, 58) NL pseudopotentials 0.32 Mb ( 168, 126) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2932) G-vector shells 0.02 Mb ( 2273) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 336, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.22 Mb ( 126, 2, 58) 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 47.99834, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 63.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 22.8 secs total energy = -225.76935161 Ry Harris-Foulkes estimate = -226.73853887 Ry estimated scf accuracy < 2.41826236 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 1.6 total cpu time spent up to now is 32.4 secs total energy = -225.62018607 Ry Harris-Foulkes estimate = -225.92877315 Ry estimated scf accuracy < 0.55472110 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 3.8 total cpu time spent up to now is 50.1 secs total energy = -225.96341692 Ry Harris-Foulkes estimate = -226.23078766 Ry estimated scf accuracy < 0.55179833 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 1.0 negative rho (up, down): 3.034E-06 0.000E+00 total cpu time spent up to now is 59.3 secs total energy = -225.94613471 Ry Harris-Foulkes estimate = -226.00700001 Ry estimated scf accuracy < 0.09824072 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 4.1 total cpu time spent up to now is 79.3 secs total energy = -226.12169081 Ry Harris-Foulkes estimate = -226.28802271 Ry estimated scf accuracy < 0.69323120 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.9 total cpu time spent up to now is 89.7 secs total energy = -226.08836580 Ry Harris-Foulkes estimate = -226.13249398 Ry estimated scf accuracy < 0.36111236 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 3.0 total cpu time spent up to now is 103.3 secs total energy = -226.03816068 Ry Harris-Foulkes estimate = -226.11212543 Ry estimated scf accuracy < 0.13454551 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 3.9 total cpu time spent up to now is 115.8 secs total energy = -226.06342925 Ry Harris-Foulkes estimate = -226.06259085 Ry estimated scf accuracy < 0.00093242 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.94E-06, avg # of iterations = 8.2 total cpu time spent up to now is 138.3 secs total energy = -226.07337284 Ry Harris-Foulkes estimate = -226.07335895 Ry estimated scf accuracy < 0.00050545 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.6 total cpu time spent up to now is 149.2 secs total energy = -226.07297176 Ry Harris-Foulkes estimate = -226.07338629 Ry estimated scf accuracy < 0.00059456 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.4 total cpu time spent up to now is 165.4 secs total energy = -226.07308826 Ry Harris-Foulkes estimate = -226.07327350 Ry estimated scf accuracy < 0.00027754 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-07, avg # of iterations = 3.7 total cpu time spent up to now is 183.2 secs total energy = -226.07330813 Ry Harris-Foulkes estimate = -226.07365085 Ry estimated scf accuracy < 0.00153312 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-07, avg # of iterations = 1.0 total cpu time spent up to now is 192.4 secs total energy = -226.07304988 Ry Harris-Foulkes estimate = -226.07332611 Ry estimated scf accuracy < 0.00086185 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-07, avg # of iterations = 3.0 total cpu time spent up to now is 207.7 secs total energy = -226.07321250 Ry Harris-Foulkes estimate = -226.07319340 Ry estimated scf accuracy < 0.00004769 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-08, avg # of iterations = 2.0 total cpu time spent up to now is 217.5 secs total energy = -226.07321053 Ry Harris-Foulkes estimate = -226.07321474 Ry estimated scf accuracy < 0.00009414 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-08, avg # of iterations = 1.0 total cpu time spent up to now is 226.6 secs total energy = -226.07318764 Ry Harris-Foulkes estimate = -226.07321129 Ry estimated scf accuracy < 0.00008493 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-08, avg # of iterations = 1.0 total cpu time spent up to now is 235.8 secs total energy = -226.07318464 Ry Harris-Foulkes estimate = -226.07318921 Ry estimated scf accuracy < 0.00003987 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 245.0 secs total energy = -226.07317749 Ry Harris-Foulkes estimate = -226.07318555 Ry estimated scf accuracy < 0.00002753 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 254.2 secs total energy = -226.07317896 Ry Harris-Foulkes estimate = -226.07317892 Ry estimated scf accuracy < 0.00001065 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 2.9 total cpu time spent up to now is 264.8 secs total energy = -226.07317593 Ry Harris-Foulkes estimate = -226.07317994 Ry estimated scf accuracy < 0.00000865 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 3.2 total cpu time spent up to now is 279.6 secs total energy = -226.07318091 Ry Harris-Foulkes estimate = -226.07318063 Ry estimated scf accuracy < 0.00000090 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 3.2 total cpu time spent up to now is 290.4 secs total energy = -226.07318025 Ry Harris-Foulkes estimate = -226.07318102 Ry estimated scf accuracy < 0.00000171 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 2.9 total cpu time spent up to now is 300.9 secs total energy = -226.07318036 Ry Harris-Foulkes estimate = -226.07318037 Ry estimated scf accuracy < 0.00000031 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-10, avg # of iterations = 3.2 total cpu time spent up to now is 315.0 secs total energy = -226.07318050 Ry Harris-Foulkes estimate = -226.07318044 Ry estimated scf accuracy < 0.00000011 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 1.3 total cpu time spent up to now is 324.4 secs total energy = -226.07318045 Ry Harris-Foulkes estimate = -226.07318051 Ry estimated scf accuracy < 0.00000025 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 333.6 secs total energy = -226.07318036 Ry Harris-Foulkes estimate = -226.07318045 Ry estimated scf accuracy < 0.00000015 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.3 total cpu time spent up to now is 350.6 secs total energy = -226.07318060 Ry Harris-Foulkes estimate = -226.07318056 Ry estimated scf accuracy < 0.00000049 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 359.8 secs total energy = -226.07318041 Ry Harris-Foulkes estimate = -226.07318060 Ry estimated scf accuracy < 0.00000058 Ry iteration # 29 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 371.4 secs total energy = -226.07318039 Ry Harris-Foulkes estimate = -226.07318043 Ry estimated scf accuracy < 0.00000017 Ry iteration # 30 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 2.1 total cpu time spent up to now is 382.8 secs total energy = -226.07318039 Ry Harris-Foulkes estimate = -226.07318042 Ry estimated scf accuracy < 0.00000004 Ry iteration # 31 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-11, avg # of iterations = 3.6 total cpu time spent up to now is 399.0 secs total energy = -226.07318041 Ry Harris-Foulkes estimate = -226.07318041 Ry estimated scf accuracy < 0.00000001 Ry iteration # 32 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 1.0 total cpu time spent up to now is 408.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5171 PWs) bands (ev): -18.9396 -18.9396 -17.3884 -17.3884 -17.3880 -17.3880 -16.9418 -16.9418 -16.7616 -16.7616 -16.7583 -16.7583 -7.8055 -7.8055 -7.8044 -7.8044 -5.2004 -5.2004 -4.4596 -4.4596 -4.4546 -4.4546 -4.0080 -4.0080 -3.2571 -3.2571 -2.1800 -2.1800 -2.1724 -2.1724 -1.3419 -1.3419 -1.3132 -1.3132 -1.3036 -1.3036 -1.2755 -1.2755 -0.3929 -0.3929 -0.3905 -0.3905 0.0887 0.0887 0.0975 0.0975 0.4718 0.4718 6.1850 6.1850 9.7320 9.7320 9.9899 9.9899 10.0184 10.0184 10.0322 10.0322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.2042 ( 5168 PWs) bands (ev): -18.8703 -18.8703 -17.6782 -17.6776 -17.1949 -17.1947 -16.9298 -16.9270 -16.8075 -16.8044 -16.7227 -16.7189 -8.1213 -8.1197 -7.2887 -7.2880 -5.1942 -5.1928 -4.5835 -4.5768 -4.3969 -4.3939 -4.0820 -4.0809 -3.2357 -3.2355 -2.2307 -2.2229 -2.0720 -2.0680 -1.5740 -1.5722 -1.3099 -1.3024 -1.2909 -1.2832 -1.2061 -1.2023 -0.4450 -0.4420 -0.3750 -0.3714 -0.1408 -0.1345 0.2210 0.2312 0.3802 0.3847 6.5583 6.5583 9.3857 9.3876 9.8139 9.8202 10.2148 10.2193 10.2986 10.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4085 ( 5180 PWs) bands (ev): -18.7190 -18.7189 -17.9609 -17.9606 -17.1158 -17.1155 -16.8931 -16.8903 -16.8170 -16.8146 -16.7293 -16.7267 -8.2604 -8.2597 -6.7356 -6.7346 -5.2377 -5.2365 -4.7270 -4.7228 -4.3618 -4.3605 -4.2273 -4.2264 -3.2063 -3.2062 -2.2582 -2.2544 -1.9575 -1.9534 -1.8616 -1.8558 -1.2738 -1.2695 -1.2192 -1.2161 -1.1637 -1.1603 -0.5531 -0.5511 -0.4183 -0.4136 -0.3470 -0.3394 0.1883 0.1913 0.3771 0.3773 7.4594 7.4595 8.6658 8.6660 9.4535 9.4563 10.1806 10.1830 10.8075 10.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2018 0.0315 ( 5168 PWs) bands (ev): -18.8703 -18.8703 -17.6782 -17.6776 -17.1949 -17.1947 -16.9298 -16.9270 -16.8075 -16.8044 -16.7227 -16.7189 -8.1213 -8.1197 -7.2887 -7.2880 -5.1942 -5.1928 -4.5835 -4.5768 -4.3969 -4.3939 -4.0820 -4.0809 -3.2357 -3.2355 -2.2307 -2.2229 -2.0720 -2.0680 -1.5740 -1.5722 -1.3099 -1.3024 -1.2909 -1.2832 -1.2061 -1.2023 -0.4450 -0.4420 -0.3750 -0.3714 -0.1408 -0.1345 0.2210 0.2312 0.3802 0.3847 6.5583 6.5583 9.3857 9.3876 9.8139 9.8202 10.2148 10.2193 10.2986 10.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2018 0.2357 ( 5168 PWs) bands (ev): -18.7721 -18.7720 -17.8951 -17.8942 -17.0968 -17.0961 -16.8933 -16.8912 -16.8644 -16.8621 -16.6981 -16.6942 -8.2893 -8.2874 -6.8445 -6.8424 -5.3115 -5.3092 -4.5766 -4.5701 -4.3091 -4.3079 -4.2562 -4.2532 -3.2269 -3.2261 -2.2291 -2.2193 -1.9694 -1.9658 -1.7558 -1.7543 -1.3400 -1.3303 -1.2759 -1.2747 -1.1396 -1.1364 -0.5068 -0.5048 -0.3735 -0.3681 -0.2915 -0.2852 0.1771 0.1830 0.3536 0.3629 6.9978 6.9979 9.2433 9.2472 9.7525 9.7568 10.1292 10.1404 10.5352 10.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2018 0.4399 ( 5176 PWs) bands (ev): -18.6242 -18.6239 -18.0542 -18.0534 -17.1684 -17.1676 -16.8954 -16.8935 -16.8075 -16.8044 -16.7130 -16.7095 -8.1994 -8.1982 -6.4928 -6.4898 -5.4343 -5.4316 -4.6927 -4.6890 -4.4160 -4.4120 -4.2586 -4.2578 -3.2093 -3.2084 -2.2602 -2.2549 -2.0430 -2.0340 -1.8205 -1.8187 -1.3397 -1.3293 -1.2597 -1.2548 -0.9929 -0.9845 -0.5801 -0.5743 -0.5039 -0.5002 -0.3268 -0.3184 0.0442 0.0516 0.3714 0.3797 7.8817 7.8820 8.6596 8.6600 9.5091 9.5112 10.1283 10.1357 10.6239 10.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2018-0.3770 ( 5158 PWs) bands (ev): -18.6878 -18.6877 -17.8855 -17.8851 -17.2894 -17.2884 -16.9102 -16.9075 -16.7598 -16.7570 -16.7386 -16.7375 -7.9731 -7.9722 -6.8812 -6.8802 -5.1585 -5.1574 -4.8409 -4.8381 -4.5287 -4.5241 -4.1258 -4.1249 -3.1986 -3.1981 -2.3090 -2.3055 -1.9679 -1.9650 -1.9114 -1.9045 -1.3375 -1.3293 -1.2345 -1.2312 -1.0218 -1.0169 -0.5470 -0.5428 -0.4435 -0.4394 -0.2581 -0.2538 0.0464 0.0534 0.3437 0.3494 7.5875 7.5876 8.9339 8.9343 9.5255 9.5268 10.1535 10.1604 10.5475 10.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2018-0.1728 ( 5176 PWs) bands (ev): -18.8312 -18.8312 -17.5748 -17.5740 -17.4045 -17.4029 -16.9248 -16.9221 -16.7518 -16.7508 -16.7474 -16.7465 -7.7598 -7.7583 -7.5021 -7.5018 -5.0885 -5.0864 -4.6907 -4.6896 -4.5441 -4.5416 -4.0309 -4.0301 -3.2157 -3.2156 -2.2493 -2.2487 -2.1013 -2.1000 -1.6646 -1.6641 -1.3369 -1.3326 -1.2046 -1.2020 -1.1803 -1.1763 -0.4352 -0.4351 -0.4143 -0.4116 -0.0258 -0.0235 0.0163 0.0184 0.3770 0.3789 6.8000 6.8000 9.3893 9.3895 9.7877 9.7888 10.2293 10.2332 10.3376 10.3453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4036 0.0629 ( 5180 PWs) bands (ev): -18.7190 -18.7189 -17.9609 -17.9606 -17.1158 -17.1155 -16.8931 -16.8903 -16.8170 -16.8146 -16.7293 -16.7267 -8.2604 -8.2597 -6.7356 -6.7346 -5.2377 -5.2365 -4.7270 -4.7228 -4.3618 -4.3605 -4.2273 -4.2264 -3.2063 -3.2062 -2.2582 -2.2544 -1.9575 -1.9534 -1.8616 -1.8558 -1.2738 -1.2695 -1.2192 -1.2161 -1.1637 -1.1603 -0.5531 -0.5511 -0.4183 -0.4136 -0.3470 -0.3394 0.1883 0.1913 0.3771 0.3773 7.4594 7.4595 8.6658 8.6660 9.4535 9.4563 10.1806 10.1830 10.8075 10.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4036 0.2672 ( 5176 PWs) bands (ev): -18.6242 -18.6239 -18.0542 -18.0534 -17.1684 -17.1676 -16.8954 -16.8935 -16.8075 -16.8044 -16.7130 -16.7095 -8.1994 -8.1982 -6.4928 -6.4898 -5.4343 -5.4316 -4.6927 -4.6890 -4.4160 -4.4120 -4.2586 -4.2578 -3.2093 -3.2084 -2.2602 -2.2549 -2.0430 -2.0340 -1.8205 -1.8187 -1.3397 -1.3293 -1.2597 -1.2548 -0.9929 -0.9845 -0.5801 -0.5743 -0.5039 -0.5002 -0.3268 -0.3184 0.0442 0.0516 0.3714 0.3797 7.8817 7.8820 8.6596 8.6600 9.5091 9.5112 10.1283 10.1357 10.6239 10.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4036 0.4714 ( 5176 PWs) bands (ev): -18.4966 -18.4961 -18.0930 -18.0920 -17.3353 -17.3352 -16.9027 -16.9018 -16.7670 -16.7639 -16.7197 -16.7159 -7.8919 -7.8912 -6.4024 -6.3983 -5.5840 -5.5811 -4.7945 -4.7929 -4.5238 -4.5199 -4.2129 -4.2122 -3.2056 -3.2049 -2.3664 -2.3627 -2.0801 -2.0719 -1.8013 -1.7998 -1.3790 -1.3723 -1.3085 -1.3021 -0.7828 -0.7794 -0.6364 -0.6300 -0.5389 -0.5340 -0.3497 -0.3441 -0.0533 -0.0459 0.3317 0.3385 8.6219 8.6245 8.7133 8.7154 9.3003 9.3033 10.0047 10.0099 10.3267 10.3303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4036-0.3456 ( 5176 PWs) bands (ev): -18.5637 -18.5637 -17.9392 -17.9389 -17.4282 -17.4273 -16.9071 -16.9058 -16.7444 -16.7435 -16.7352 -16.7341 -7.6832 -7.6823 -6.7999 -6.7995 -5.2928 -5.2918 -4.8967 -4.8934 -4.6085 -4.6047 -4.1330 -4.1325 -3.1947 -3.1946 -2.4007 -2.3999 -2.0113 -2.0106 -1.8809 -1.8797 -1.3624 -1.3589 -1.3041 -1.3015 -0.8626 -0.8588 -0.5770 -0.5766 -0.4962 -0.4898 -0.3016 -0.2943 -0.0331 -0.0320 0.3122 0.3128 8.1189 8.1190 9.3094 9.3098 9.3493 9.3493 9.8503 9.8506 10.3091 10.3136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4036-0.1413 ( 5158 PWs) bands (ev): -18.6878 -18.6877 -17.8855 -17.8851 -17.2894 -17.2884 -16.9102 -16.9075 -16.7598 -16.7570 -16.7386 -16.7375 -7.9731 -7.9722 -6.8812 -6.8802 -5.1585 -5.1574 -4.8409 -4.8381 -4.5287 -4.5241 -4.1258 -4.1249 -3.1986 -3.1981 -2.3090 -2.3055 -1.9679 -1.9650 -1.9114 -1.9045 -1.3375 -1.3293 -1.2345 -1.2312 -1.0218 -1.0169 -0.5470 -0.5428 -0.4435 -0.4394 -0.2581 -0.2538 0.0464 0.0534 0.3437 0.3494 7.5875 7.5876 8.9339 8.9343 9.5255 9.5268 10.1535 10.1604 10.5475 10.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.0269 0.0315 ( 5168 PWs) bands (ev): -18.8703 -18.8703 -17.6782 -17.6776 -17.1949 -17.1947 -16.9298 -16.9270 -16.8075 -16.8044 -16.7227 -16.7189 -8.1213 -8.1197 -7.2887 -7.2880 -5.1942 -5.1928 -4.5835 -4.5768 -4.3969 -4.3939 -4.0820 -4.0809 -3.2357 -3.2355 -2.2307 -2.2229 -2.0720 -2.0680 -1.5740 -1.5722 -1.3099 -1.3024 -1.2909 -1.2832 -1.2061 -1.2023 -0.4450 -0.4420 -0.3750 -0.3714 -0.1408 -0.1345 0.2210 0.2312 0.3802 0.3847 6.5583 6.5583 9.3857 9.3876 9.8139 9.8202 10.2148 10.2193 10.2986 10.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0269 0.2357 ( 5168 PWs) bands (ev): -18.7721 -18.7720 -17.8951 -17.8942 -17.0968 -17.0961 -16.8933 -16.8912 -16.8644 -16.8621 -16.6981 -16.6942 -8.2893 -8.2874 -6.8445 -6.8424 -5.3115 -5.3092 -4.5766 -4.5701 -4.3091 -4.3079 -4.2562 -4.2532 -3.2269 -3.2261 -2.2291 -2.2193 -1.9694 -1.9658 -1.7558 -1.7543 -1.3400 -1.3303 -1.2759 -1.2747 -1.1396 -1.1364 -0.5068 -0.5048 -0.3735 -0.3681 -0.2915 -0.2852 0.1771 0.1830 0.3536 0.3629 6.9978 6.9979 9.2433 9.2472 9.7525 9.7568 10.1292 10.1404 10.5352 10.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.0269 0.4399 ( 5176 PWs) bands (ev): -18.6242 -18.6239 -18.0542 -18.0534 -17.1684 -17.1676 -16.8954 -16.8935 -16.8075 -16.8044 -16.7130 -16.7095 -8.1994 -8.1982 -6.4928 -6.4898 -5.4343 -5.4316 -4.6927 -4.6890 -4.4160 -4.4120 -4.2586 -4.2578 -3.2093 -3.2084 -2.2602 -2.2549 -2.0430 -2.0340 -1.8205 -1.8187 -1.3397 -1.3293 -1.2597 -1.2548 -0.9929 -0.9845 -0.5801 -0.5743 -0.5039 -0.5002 -0.3268 -0.3184 0.0442 0.0516 0.3714 0.3797 7.8817 7.8820 8.6596 8.6600 9.5091 9.5112 10.1283 10.1357 10.6239 10.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.0269-0.3770 ( 5158 PWs) bands (ev): -18.6878 -18.6877 -17.8855 -17.8851 -17.2894 -17.2884 -16.9102 -16.9075 -16.7598 -16.7570 -16.7386 -16.7375 -7.9731 -7.9722 -6.8812 -6.8802 -5.1585 -5.1574 -4.8409 -4.8381 -4.5287 -4.5241 -4.1258 -4.1249 -3.1986 -3.1981 -2.3090 -2.3055 -1.9679 -1.9650 -1.9114 -1.9045 -1.3375 -1.3293 -1.2345 -1.2312 -1.0218 -1.0169 -0.5470 -0.5428 -0.4435 -0.4394 -0.2581 -0.2538 0.0464 0.0534 0.3437 0.3494 7.5875 7.5876 8.9339 8.9343 9.5255 9.5268 10.1535 10.1604 10.5475 10.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.0269-0.1728 ( 5176 PWs) bands (ev): -18.8312 -18.8312 -17.5748 -17.5740 -17.4045 -17.4029 -16.9248 -16.9221 -16.7518 -16.7508 -16.7474 -16.7465 -7.7598 -7.7583 -7.5021 -7.5018 -5.0885 -5.0864 -4.6907 -4.6896 -4.5441 -4.5416 -4.0309 -4.0301 -3.2157 -3.2156 -2.2493 -2.2487 -2.1013 -2.1000 -1.6646 -1.6641 -1.3369 -1.3326 -1.2046 -1.2020 -1.1803 -1.1763 -0.4352 -0.4351 -0.4143 -0.4116 -0.0258 -0.0235 0.0163 0.0184 0.3770 0.3789 6.8000 6.8000 9.3893 9.3895 9.7877 9.7888 10.2293 10.2332 10.3376 10.3453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.2287 0.0629 ( 5168 PWs) bands (ev): -18.7721 -18.7720 -17.8951 -17.8942 -17.0968 -17.0961 -16.8933 -16.8912 -16.8644 -16.8621 -16.6981 -16.6942 -8.2893 -8.2874 -6.8445 -6.8424 -5.3115 -5.3092 -4.5766 -4.5701 -4.3091 -4.3079 -4.2562 -4.2532 -3.2269 -3.2261 -2.2291 -2.2193 -1.9694 -1.9658 -1.7558 -1.7543 -1.3400 -1.3303 -1.2759 -1.2747 -1.1396 -1.1364 -0.5068 -0.5048 -0.3735 -0.3681 -0.2915 -0.2852 0.1771 0.1830 0.3536 0.3629 6.9978 6.9979 9.2433 9.2472 9.7525 9.7568 10.1292 10.1404 10.5352 10.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.2287 0.2672 ( 5183 PWs) bands (ev): -18.6474 -18.6474 -18.0745 -18.0736 -17.0699 -17.0680 -16.9269 -16.9269 -16.8450 -16.8441 -16.6760 -16.6719 -8.3154 -8.3132 -6.4395 -6.4362 -5.5442 -5.5409 -4.5388 -4.5352 -4.4326 -4.4256 -4.2519 -4.2500 -3.2466 -3.2450 -2.2060 -2.1936 -2.0992 -2.0972 -1.8006 -1.7995 -1.3170 -1.2997 -1.2197 -1.2113 -1.0142 -0.9987 -0.5978 -0.5974 -0.3954 -0.3948 -0.3217 -0.3166 -0.0277 -0.0160 0.4224 0.4342 7.4924 7.4925 9.1812 9.1835 9.6241 9.6289 10.2114 10.2133 10.5045 10.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.2287 0.4714 ( 5178 PWs) bands (ev): -18.5181 -18.5178 -18.1296 -18.1287 -17.2458 -17.2448 -16.9152 -16.9138 -16.7950 -16.7922 -16.6898 -16.6857 -8.0348 -8.0332 -6.3381 -6.3350 -5.6248 -5.6205 -4.7662 -4.7628 -4.4510 -4.4466 -4.2278 -4.2239 -3.2451 -3.2437 -2.3072 -2.3050 -2.1169 -2.1038 -1.8175 -1.8164 -1.3357 -1.3212 -1.2642 -1.2538 -0.8035 -0.7961 -0.6098 -0.5989 -0.5417 -0.5367 -0.2548 -0.2468 -0.1632 -0.1529 0.3712 0.3817 8.3665 8.3671 8.7154 8.7158 9.4822 9.4844 10.1829 10.1947 10.3957 10.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.2287-0.3456 ( 5166 PWs) bands (ev): -18.6352 -18.6350 -17.8436 -17.8428 -17.4315 -17.4296 -16.9127 -16.9108 -16.7670 -16.7633 -16.7161 -16.7119 -7.6768 -7.6745 -7.0059 -7.0052 -5.1306 -5.1264 -4.9316 -4.9276 -4.6110 -4.6059 -4.1008 -4.0979 -3.2072 -3.2066 -2.3362 -2.3347 -1.9759 -1.9734 -1.9394 -1.9339 -1.4019 -1.3904 -1.2058 -1.1996 -0.9380 -0.9319 -0.5309 -0.5301 -0.4863 -0.4814 -0.1672 -0.1607 -0.1058 -0.1006 0.2791 0.2866 7.7792 7.7799 9.2279 9.2290 9.6031 9.6045 10.2355 10.2369 10.4510 10.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.2287-0.1413 ( 5164 PWs) bands (ev): -18.7607 -18.7606 -17.7211 -17.7205 -17.3656 -17.3643 -16.9100 -16.9079 -16.7833 -16.7798 -16.7200 -16.7158 -7.8814 -7.8796 -7.1658 -7.1647 -5.1346 -5.1327 -4.7452 -4.7410 -4.5286 -4.5242 -4.0937 -4.0913 -3.1999 -3.1998 -2.2508 -2.2446 -2.0605 -2.0546 -1.7319 -1.7276 -1.4194 -1.4094 -1.1788 -1.1767 -1.1362 -1.1299 -0.4722 -0.4685 -0.4137 -0.4094 -0.2022 -0.1972 0.1190 0.1240 0.2344 0.2354 7.1275 7.1277 9.3484 9.3522 10.0061 10.0110 10.1513 10.1549 10.2703 10.2801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4305 0.0944 ( 5176 PWs) bands (ev): -18.6242 -18.6239 -18.0542 -18.0534 -17.1684 -17.1676 -16.8954 -16.8935 -16.8075 -16.8044 -16.7130 -16.7095 -8.1994 -8.1982 -6.4928 -6.4898 -5.4343 -5.4316 -4.6927 -4.6890 -4.4160 -4.4120 -4.2586 -4.2578 -3.2093 -3.2084 -2.2602 -2.2549 -2.0430 -2.0340 -1.8205 -1.8187 -1.3397 -1.3293 -1.2597 -1.2548 -0.9929 -0.9845 -0.5801 -0.5743 -0.5039 -0.5002 -0.3268 -0.3184 0.0442 0.0516 0.3714 0.3797 7.8817 7.8820 8.6596 8.6600 9.5091 9.5112 10.1283 10.1357 10.6239 10.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4305 0.2986 ( 5178 PWs) bands (ev): -18.5181 -18.5178 -18.1296 -18.1287 -17.2458 -17.2448 -16.9152 -16.9138 -16.7950 -16.7922 -16.6898 -16.6857 -8.0348 -8.0332 -6.3381 -6.3350 -5.6248 -5.6205 -4.7662 -4.7628 -4.4510 -4.4466 -4.2278 -4.2239 -3.2451 -3.2437 -2.3072 -2.3050 -2.1169 -2.1038 -1.8175 -1.8164 -1.3357 -1.3212 -1.2642 -1.2538 -0.8035 -0.7961 -0.6098 -0.5989 -0.5417 -0.5367 -0.2548 -0.2468 -0.1632 -0.1529 0.3712 0.3817 8.3665 8.3671 8.7154 8.7158 9.4822 9.4844 10.1829 10.1947 10.3957 10.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4305 0.5029 ( 5169 PWs) bands (ev): -18.3984 -18.3980 -18.1162 -18.1154 -17.4499 -17.4490 -16.9078 -16.9075 -16.7765 -16.7734 -16.6978 -16.6936 -7.6156 -7.6140 -6.4919 -6.4894 -5.6238 -5.6194 -4.8894 -4.8873 -4.5255 -4.5235 -4.2031 -4.1984 -3.2416 -3.2408 -2.3872 -2.3855 -2.0836 -2.0721 -1.8219 -1.8197 -1.3994 -1.3913 -1.2856 -1.2728 -0.6979 -0.6954 -0.5967 -0.5927 -0.5477 -0.5466 -0.3827 -0.3742 -0.1531 -0.1433 0.2382 0.2475 8.8073 8.8077 9.1627 9.1630 9.3409 9.3458 10.0539 10.0615 10.2922 10.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4305-0.3141 ( 5180 PWs) bands (ev): -18.4867 -18.4865 -17.9386 -17.9382 -17.5411 -17.5397 -16.9013 -16.9006 -16.7609 -16.7574 -16.7211 -16.7171 -7.5156 -7.5137 -6.7381 -6.7376 -5.4209 -5.4189 -4.8996 -4.8970 -4.5992 -4.5954 -4.1762 -4.1726 -3.1920 -3.1918 -2.3704 -2.3663 -1.9900 -1.9843 -1.8938 -1.8891 -1.4946 -1.4888 -1.1863 -1.1805 -0.8312 -0.8262 -0.5690 -0.5661 -0.5018 -0.4937 -0.3900 -0.3827 -0.0707 -0.0659 0.1125 0.1172 8.3581 8.3592 9.3177 9.3193 9.6947 9.6989 10.0127 10.0141 10.4203 10.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4305-0.1099 ( 5175 PWs) bands (ev): -18.6025 -18.6023 -17.9637 -17.9631 -17.3358 -17.3346 -16.8918 -16.8911 -16.7748 -16.7720 -16.7290 -16.7256 -7.9575 -7.9564 -6.6206 -6.6183 -5.3702 -5.3693 -4.7883 -4.7855 -4.4537 -4.4497 -4.2513 -4.2484 -3.1777 -3.1776 -2.2761 -2.2696 -1.9659 -1.9596 -1.8730 -1.8695 -1.4731 -1.4685 -1.1561 -1.1529 -1.0184 -1.0168 -0.5466 -0.5442 -0.4423 -0.4376 -0.3974 -0.3904 0.0473 0.0506 0.1758 0.1790 7.9306 7.9309 8.8889 8.8901 9.8098 9.8143 10.0757 10.0830 10.6977 10.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3767-0.0315 ( 5158 PWs) bands (ev): -18.6878 -18.6877 -17.8855 -17.8851 -17.2894 -17.2884 -16.9102 -16.9075 -16.7598 -16.7570 -16.7386 -16.7375 -7.9731 -7.9722 -6.8812 -6.8802 -5.1585 -5.1574 -4.8409 -4.8381 -4.5287 -4.5241 -4.1258 -4.1249 -3.1986 -3.1981 -2.3090 -2.3055 -1.9679 -1.9650 -1.9114 -1.9045 -1.3375 -1.3293 -1.2345 -1.2312 -1.0218 -1.0169 -0.5470 -0.5428 -0.4435 -0.4394 -0.2581 -0.2538 0.0464 0.0534 0.3437 0.3494 7.5875 7.5876 8.9339 8.9343 9.5255 9.5268 10.1535 10.1604 10.5475 10.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3767 0.1728 ( 5166 PWs) bands (ev): -18.6352 -18.6350 -17.8436 -17.8428 -17.4315 -17.4296 -16.9127 -16.9108 -16.7670 -16.7633 -16.7161 -16.7119 -7.6768 -7.6745 -7.0059 -7.0052 -5.1306 -5.1264 -4.9316 -4.9276 -4.6110 -4.6059 -4.1008 -4.0979 -3.2072 -3.2066 -2.3362 -2.3347 -1.9759 -1.9734 -1.9394 -1.9339 -1.4019 -1.3904 -1.2058 -1.1996 -0.9380 -0.9319 -0.5309 -0.5301 -0.4863 -0.4814 -0.1672 -0.1607 -0.1058 -0.1006 0.2791 0.2866 7.7792 7.7799 9.2279 9.2290 9.6031 9.6045 10.2355 10.2369 10.4510 10.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3767 0.3770 ( 5180 PWs) bands (ev): -18.4867 -18.4865 -17.9386 -17.9382 -17.5411 -17.5397 -16.9013 -16.9006 -16.7609 -16.7574 -16.7211 -16.7171 -7.5156 -7.5137 -6.7381 -6.7376 -5.4209 -5.4189 -4.8996 -4.8970 -4.5992 -4.5954 -4.1762 -4.1726 -3.1920 -3.1918 -2.3704 -2.3663 -1.9900 -1.9843 -1.8938 -1.8891 -1.4946 -1.4888 -1.1863 -1.1805 -0.8312 -0.8262 -0.5690 -0.5661 -0.5018 -0.4937 -0.3900 -0.3827 -0.0707 -0.0659 0.1125 0.1172 8.3581 8.3592 9.3177 9.3193 9.6947 9.6989 10.0127 10.0141 10.4203 10.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3767-0.4399 ( 5181 PWs) bands (ev): -18.4446 -18.4440 -18.0489 -18.0480 -17.4687 -17.4678 -16.8933 -16.8929 -16.7514 -16.7485 -16.7381 -16.7349 -7.7296 -7.7288 -6.3400 -6.3357 -5.6788 -5.6759 -4.8377 -4.8369 -4.4465 -4.4421 -4.3147 -4.3112 -3.1735 -3.1733 -2.3216 -2.3145 -2.0003 -1.9937 -1.8501 -1.8464 -1.5534 -1.5507 -1.1392 -1.1347 -0.8203 -0.8156 -0.5990 -0.5941 -0.5304 -0.5256 -0.4401 -0.4367 -0.0884 -0.0838 0.0890 0.0941 8.6428 8.6435 8.8836 8.8853 9.6153 9.6228 10.3707 10.3725 10.4313 10.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3767-0.2357 ( 5175 PWs) bands (ev): -18.6025 -18.6023 -17.9637 -17.9631 -17.3358 -17.3346 -16.8918 -16.8911 -16.7748 -16.7720 -16.7290 -16.7256 -7.9575 -7.9564 -6.6206 -6.6183 -5.3702 -5.3693 -4.7883 -4.7855 -4.4537 -4.4497 -4.2513 -4.2484 -3.1777 -3.1776 -2.2761 -2.2696 -1.9659 -1.9596 -1.8730 -1.8695 -1.4731 -1.4685 -1.1561 -1.1529 -1.0184 -1.0168 -0.5466 -0.5442 -0.4423 -0.4376 -0.3974 -0.3904 0.0473 0.0506 0.1758 0.1790 7.9306 7.9309 8.8889 8.8901 9.8098 9.8143 10.0757 10.0830 10.6977 10.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1749 0.0000 ( 5176 PWs) bands (ev): -18.8312 -18.8312 -17.5748 -17.5740 -17.4045 -17.4029 -16.9248 -16.9221 -16.7518 -16.7508 -16.7474 -16.7465 -7.7598 -7.7583 -7.5021 -7.5018 -5.0885 -5.0864 -4.6907 -4.6896 -4.5441 -4.5416 -4.0309 -4.0301 -3.2157 -3.2156 -2.2493 -2.2487 -2.1013 -2.1000 -1.6646 -1.6641 -1.3369 -1.3326 -1.2046 -1.2020 -1.1803 -1.1763 -0.4352 -0.4351 -0.4143 -0.4116 -0.0258 -0.0235 0.0163 0.0184 0.3770 0.3789 6.8000 6.8000 9.3893 9.3895 9.7877 9.7888 10.2293 10.2332 10.3376 10.3453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1749 0.2042 ( 5164 PWs) bands (ev): -18.7607 -18.7606 -17.7211 -17.7205 -17.3656 -17.3643 -16.9100 -16.9079 -16.7833 -16.7798 -16.7200 -16.7158 -7.8814 -7.8796 -7.1658 -7.1647 -5.1346 -5.1327 -4.7452 -4.7410 -4.5286 -4.5242 -4.0937 -4.0913 -3.1999 -3.1998 -2.2508 -2.2446 -2.0605 -2.0546 -1.7319 -1.7276 -1.4194 -1.4094 -1.1788 -1.1767 -1.1362 -1.1299 -0.4722 -0.4685 -0.4137 -0.4094 -0.2022 -0.1972 0.1190 0.1240 0.2344 0.2354 7.1275 7.1277 9.3484 9.3522 10.0061 10.0110 10.1513 10.1549 10.2703 10.2801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1749 0.4085 ( 5175 PWs) bands (ev): -18.6025 -18.6023 -17.9637 -17.9631 -17.3358 -17.3346 -16.8918 -16.8911 -16.7748 -16.7720 -16.7290 -16.7256 -7.9575 -7.9564 -6.6206 -6.6183 -5.3702 -5.3693 -4.7883 -4.7855 -4.4537 -4.4497 -4.2513 -4.2484 -3.1777 -3.1776 -2.2761 -2.2696 -1.9659 -1.9596 -1.8730 -1.8695 -1.4731 -1.4685 -1.1561 -1.1529 -1.0184 -1.0168 -0.5466 -0.5442 -0.4423 -0.4376 -0.3974 -0.3904 0.0473 0.0506 0.1758 0.1790 7.9306 7.9309 8.8889 8.8901 9.8098 9.8143 10.0757 10.0830 10.6977 10.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1749-0.4085 ( 5175 PWs) bands (ev): -18.6025 -18.6023 -17.9637 -17.9631 -17.3358 -17.3346 -16.8918 -16.8911 -16.7748 -16.7720 -16.7290 -16.7256 -7.9575 -7.9564 -6.6206 -6.6183 -5.3702 -5.3693 -4.7883 -4.7855 -4.4537 -4.4497 -4.2513 -4.2484 -3.1777 -3.1776 -2.2761 -2.2696 -1.9659 -1.9596 -1.8730 -1.8695 -1.4731 -1.4685 -1.1561 -1.1529 -1.0184 -1.0168 -0.5466 -0.5442 -0.4423 -0.4376 -0.3974 -0.3904 0.0473 0.0506 0.1758 0.1790 7.9306 7.9309 8.8889 8.8901 9.8098 9.8143 10.0757 10.0830 10.6977 10.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1749-0.2042 ( 5164 PWs) bands (ev): -18.7607 -18.7606 -17.7211 -17.7205 -17.3656 -17.3643 -16.9100 -16.9079 -16.7833 -16.7798 -16.7200 -16.7158 -7.8814 -7.8796 -7.1658 -7.1647 -5.1346 -5.1327 -4.7452 -4.7410 -4.5286 -4.5242 -4.0937 -4.0913 -3.1999 -3.1998 -2.2508 -2.2446 -2.0605 -2.0546 -1.7319 -1.7276 -1.4194 -1.4094 -1.1788 -1.1767 -1.1362 -1.1299 -0.4722 -0.4685 -0.4137 -0.4094 -0.2022 -0.1972 0.1190 0.1240 0.2344 0.2354 7.1275 7.1277 9.3484 9.3522 10.0061 10.0110 10.1513 10.1549 10.2703 10.2801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.0539 0.0629 ( 5180 PWs) bands (ev): -18.7190 -18.7189 -17.9609 -17.9606 -17.1158 -17.1155 -16.8931 -16.8903 -16.8170 -16.8146 -16.7293 -16.7267 -8.2604 -8.2597 -6.7356 -6.7346 -5.2377 -5.2365 -4.7270 -4.7228 -4.3618 -4.3605 -4.2273 -4.2264 -3.2063 -3.2062 -2.2582 -2.2544 -1.9575 -1.9534 -1.8616 -1.8558 -1.2738 -1.2695 -1.2192 -1.2161 -1.1637 -1.1603 -0.5531 -0.5511 -0.4183 -0.4136 -0.3470 -0.3394 0.1883 0.1913 0.3771 0.3773 7.4594 7.4595 8.6658 8.6660 9.4535 9.4563 10.1806 10.1830 10.8075 10.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.0539 0.2672 ( 5176 PWs) bands (ev): -18.6242 -18.6239 -18.0542 -18.0534 -17.1684 -17.1676 -16.8954 -16.8935 -16.8075 -16.8044 -16.7130 -16.7095 -8.1994 -8.1982 -6.4928 -6.4898 -5.4343 -5.4316 -4.6927 -4.6890 -4.4160 -4.4120 -4.2586 -4.2578 -3.2093 -3.2084 -2.2602 -2.2549 -2.0430 -2.0340 -1.8205 -1.8187 -1.3397 -1.3293 -1.2597 -1.2548 -0.9929 -0.9845 -0.5801 -0.5743 -0.5039 -0.5002 -0.3268 -0.3184 0.0442 0.0516 0.3714 0.3797 7.8817 7.8820 8.6596 8.6600 9.5091 9.5112 10.1283 10.1357 10.6239 10.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.0539 0.4714 ( 5176 PWs) bands (ev): -18.4966 -18.4961 -18.0930 -18.0920 -17.3353 -17.3352 -16.9027 -16.9018 -16.7670 -16.7639 -16.7197 -16.7159 -7.8919 -7.8912 -6.4024 -6.3983 -5.5840 -5.5811 -4.7945 -4.7929 -4.5238 -4.5199 -4.2129 -4.2122 -3.2056 -3.2049 -2.3664 -2.3627 -2.0801 -2.0719 -1.8013 -1.7998 -1.3790 -1.3723 -1.3085 -1.3022 -0.7828 -0.7794 -0.6364 -0.6300 -0.5389 -0.5340 -0.3497 -0.3441 -0.0533 -0.0459 0.3317 0.3385 8.6219 8.6245 8.7133 8.7154 9.3003 9.3033 10.0047 10.0099 10.3267 10.3303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.0539-0.3456 ( 5176 PWs) bands (ev): -18.5637 -18.5637 -17.9392 -17.9389 -17.4282 -17.4273 -16.9071 -16.9058 -16.7444 -16.7435 -16.7352 -16.7341 -7.6832 -7.6823 -6.7999 -6.7995 -5.2928 -5.2918 -4.8967 -4.8934 -4.6085 -4.6047 -4.1330 -4.1325 -3.1947 -3.1946 -2.4007 -2.3999 -2.0113 -2.0106 -1.8809 -1.8797 -1.3624 -1.3589 -1.3041 -1.3015 -0.8626 -0.8588 -0.5770 -0.5766 -0.4962 -0.4898 -0.3016 -0.2943 -0.0331 -0.0320 0.3122 0.3128 8.1189 8.1190 9.3094 9.3098 9.3493 9.3493 9.8503 9.8506 10.3091 10.3136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.0539-0.1413 ( 5158 PWs) bands (ev): -18.6878 -18.6877 -17.8855 -17.8851 -17.2894 -17.2884 -16.9102 -16.9075 -16.7598 -16.7570 -16.7386 -16.7375 -7.9731 -7.9722 -6.8812 -6.8802 -5.1586 -5.1574 -4.8409 -4.8381 -4.5287 -4.5241 -4.1258 -4.1249 -3.1986 -3.1981 -2.3090 -2.3055 -1.9679 -1.9650 -1.9114 -1.9045 -1.3375 -1.3293 -1.2345 -1.2312 -1.0218 -1.0169 -0.5470 -0.5428 -0.4435 -0.4394 -0.2581 -0.2538 0.0464 0.0534 0.3437 0.3494 7.5875 7.5876 8.9339 8.9343 9.5255 9.5268 10.1535 10.1604 10.5475 10.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2557 0.0944 ( 5176 PWs) bands (ev): -18.6242 -18.6239 -18.0542 -18.0534 -17.1684 -17.1676 -16.8954 -16.8935 -16.8075 -16.8044 -16.7130 -16.7095 -8.1994 -8.1982 -6.4928 -6.4898 -5.4343 -5.4316 -4.6927 -4.6890 -4.4160 -4.4120 -4.2586 -4.2578 -3.2093 -3.2084 -2.2602 -2.2549 -2.0430 -2.0340 -1.8205 -1.8187 -1.3397 -1.3293 -1.2597 -1.2548 -0.9929 -0.9845 -0.5801 -0.5743 -0.5039 -0.5002 -0.3268 -0.3184 0.0442 0.0516 0.3714 0.3797 7.8817 7.8820 8.6596 8.6600 9.5091 9.5112 10.1283 10.1357 10.6239 10.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2557 0.2986 ( 5178 PWs) bands (ev): -18.5181 -18.5178 -18.1296 -18.1287 -17.2458 -17.2448 -16.9152 -16.9138 -16.7950 -16.7922 -16.6898 -16.6857 -8.0348 -8.0332 -6.3381 -6.3350 -5.6248 -5.6205 -4.7662 -4.7628 -4.4510 -4.4466 -4.2278 -4.2239 -3.2451 -3.2437 -2.3072 -2.3050 -2.1169 -2.1038 -1.8175 -1.8164 -1.3357 -1.3212 -1.2642 -1.2538 -0.8035 -0.7961 -0.6098 -0.5989 -0.5417 -0.5367 -0.2548 -0.2468 -0.1632 -0.1529 0.3712 0.3817 8.3665 8.3671 8.7154 8.7158 9.4822 9.4844 10.1829 10.1947 10.3957 10.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2557 0.5029 ( 5169 PWs) bands (ev): -18.3984 -18.3980 -18.1162 -18.1154 -17.4499 -17.4490 -16.9078 -16.9075 -16.7765 -16.7734 -16.6978 -16.6936 -7.6156 -7.6140 -6.4919 -6.4894 -5.6238 -5.6194 -4.8894 -4.8873 -4.5255 -4.5235 -4.2031 -4.1984 -3.2416 -3.2408 -2.3872 -2.3855 -2.0836 -2.0721 -1.8219 -1.8197 -1.3994 -1.3913 -1.2856 -1.2728 -0.6979 -0.6954 -0.5967 -0.5927 -0.5477 -0.5466 -0.3827 -0.3742 -0.1531 -0.1433 0.2382 0.2475 8.8073 8.8077 9.1627 9.1630 9.3409 9.3458 10.0539 10.0615 10.2922 10.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2557-0.3141 ( 5180 PWs) bands (ev): -18.4867 -18.4865 -17.9386 -17.9382 -17.5411 -17.5397 -16.9013 -16.9006 -16.7609 -16.7574 -16.7211 -16.7171 -7.5156 -7.5137 -6.7381 -6.7376 -5.4209 -5.4189 -4.8996 -4.8970 -4.5992 -4.5954 -4.1762 -4.1726 -3.1920 -3.1918 -2.3704 -2.3663 -1.9900 -1.9843 -1.8938 -1.8891 -1.4946 -1.4888 -1.1863 -1.1805 -0.8312 -0.8262 -0.5690 -0.5661 -0.5018 -0.4937 -0.3900 -0.3827 -0.0707 -0.0659 0.1125 0.1172 8.3581 8.3592 9.3177 9.3193 9.6947 9.6989 10.0127 10.0141 10.4203 10.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2557-0.1099 ( 5175 PWs) bands (ev): -18.6025 -18.6023 -17.9637 -17.9631 -17.3358 -17.3346 -16.8918 -16.8911 -16.7748 -16.7720 -16.7290 -16.7256 -7.9575 -7.9564 -6.6206 -6.6183 -5.3702 -5.3693 -4.7883 -4.7855 -4.4537 -4.4497 -4.2513 -4.2484 -3.1777 -3.1776 -2.2761 -2.2696 -1.9659 -1.9596 -1.8730 -1.8695 -1.4731 -1.4685 -1.1561 -1.1529 -1.0184 -1.0168 -0.5466 -0.5442 -0.4423 -0.4376 -0.3974 -0.3904 0.0473 0.0506 0.1758 0.1790 7.9306 7.9309 8.8889 8.8901 9.8098 9.8143 10.0757 10.0830 10.6977 10.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4575 0.1258 ( 5176 PWs) bands (ev): -18.4966 -18.4961 -18.0930 -18.0920 -17.3353 -17.3352 -16.9027 -16.9018 -16.7670 -16.7639 -16.7197 -16.7159 -7.8919 -7.8912 -6.4024 -6.3983 -5.5840 -5.5811 -4.7945 -4.7929 -4.5238 -4.5199 -4.2129 -4.2122 -3.2056 -3.2049 -2.3664 -2.3627 -2.0801 -2.0719 -1.8013 -1.7998 -1.3790 -1.3723 -1.3085 -1.3021 -0.7828 -0.7794 -0.6364 -0.6300 -0.5389 -0.5340 -0.3497 -0.3441 -0.0533 -0.0459 0.3317 0.3385 8.6219 8.6245 8.7133 8.7154 9.3003 9.3033 10.0047 10.0099 10.3267 10.3303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4575 0.3301 ( 5169 PWs) bands (ev): -18.3984 -18.3980 -18.1162 -18.1154 -17.4499 -17.4490 -16.9078 -16.9075 -16.7765 -16.7734 -16.6978 -16.6936 -7.6156 -7.6140 -6.4919 -6.4894 -5.6238 -5.6194 -4.8894 -4.8873 -4.5255 -4.5235 -4.2031 -4.1984 -3.2416 -3.2408 -2.3872 -2.3855 -2.0836 -2.0721 -1.8219 -1.8197 -1.3994 -1.3913 -1.2856 -1.2728 -0.6979 -0.6954 -0.5967 -0.5927 -0.5477 -0.5466 -0.3827 -0.3742 -0.1531 -0.1433 0.2382 0.2475 8.8073 8.8077 9.1627 9.1630 9.3409 9.3458 10.0539 10.0615 10.2922 10.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4575 0.5343 ( 5185 PWs) bands (ev): -18.2126 -18.2117 -18.1086 -18.1085 -17.6969 -17.6963 -16.9020 -16.9019 -16.7685 -16.7649 -16.7078 -16.7036 -7.0232 -7.0224 -6.7709 -6.7699 -5.6868 -5.6836 -4.9905 -4.9891 -4.5500 -4.5492 -4.2183 -4.2128 -3.2338 -3.2336 -2.3825 -2.3824 -2.0347 -2.0225 -1.8547 -1.8533 -1.5515 -1.5459 -1.1305 -1.1155 -0.5966 -0.5904 -0.5493 -0.5455 -0.5409 -0.5366 -0.5284 -0.5257 -0.2966 -0.2905 -0.0199 -0.0118 9.1265 9.1290 9.4735 9.4836 9.6532 9.6546 10.4642 10.4716 10.4819 10.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4575-0.2826 ( 5188 PWs) bands (ev): -18.2944 -18.2939 -17.9796 -17.9794 -17.7423 -17.7409 -16.8968 -16.8967 -16.7527 -16.7490 -16.7301 -16.7261 -7.2752 -7.2737 -6.4202 -6.4193 -5.8046 -5.8036 -4.9761 -4.9753 -4.4698 -4.4660 -4.2943 -4.2898 -3.1865 -3.1863 -2.3459 -2.3425 -1.9539 -1.9473 -1.9130 -1.9081 -1.6448 -1.6410 -0.9322 -0.9230 -0.7960 -0.7903 -0.5587 -0.5523 -0.5295 -0.5227 -0.4738 -0.4670 -0.2769 -0.2708 -0.1550 -0.1491 8.9057 8.9064 9.3688 9.3703 10.0120 10.0155 10.1527 10.1579 10.7306 10.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4575-0.0784 ( 5181 PWs) bands (ev): -18.4446 -18.4440 -18.0489 -18.0480 -17.4687 -17.4678 -16.8933 -16.8929 -16.7514 -16.7485 -16.7381 -16.7349 -7.7296 -7.7288 -6.3400 -6.3357 -5.6788 -5.6759 -4.8377 -4.8369 -4.4465 -4.4421 -4.3147 -4.3112 -3.1735 -3.1733 -2.3216 -2.3145 -2.0003 -1.9937 -1.8501 -1.8464 -1.5534 -1.5507 -1.1392 -1.1347 -0.8203 -0.8156 -0.5990 -0.5941 -0.5304 -0.5256 -0.4401 -0.4367 -0.0884 -0.0838 0.0890 0.0941 8.6428 8.6435 8.8836 8.8853 9.6153 9.6228 10.3707 10.3725 10.4313 10.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3497-0.0000 ( 5176 PWs) bands (ev): -18.5637 -18.5637 -17.9392 -17.9389 -17.4282 -17.4273 -16.9071 -16.9058 -16.7444 -16.7435 -16.7352 -16.7341 -7.6832 -7.6823 -6.7999 -6.7995 -5.2928 -5.2918 -4.8967 -4.8934 -4.6085 -4.6047 -4.1330 -4.1325 -3.1947 -3.1946 -2.4007 -2.3999 -2.0113 -2.0106 -1.8809 -1.8797 -1.3624 -1.3589 -1.3041 -1.3015 -0.8626 -0.8588 -0.5770 -0.5766 -0.4962 -0.4898 -0.3016 -0.2943 -0.0331 -0.0320 0.3122 0.3128 8.1189 8.1190 9.3094 9.3098 9.3493 9.3493 9.8503 9.8506 10.3091 10.3136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3497 0.2042 ( 5180 PWs) bands (ev): -18.4867 -18.4865 -17.9386 -17.9382 -17.5411 -17.5397 -16.9013 -16.9006 -16.7609 -16.7574 -16.7211 -16.7171 -7.5156 -7.5137 -6.7381 -6.7376 -5.4209 -5.4189 -4.8996 -4.8970 -4.5992 -4.5954 -4.1762 -4.1726 -3.1920 -3.1918 -2.3704 -2.3663 -1.9900 -1.9843 -1.8938 -1.8891 -1.4946 -1.4888 -1.1863 -1.1805 -0.8312 -0.8262 -0.5690 -0.5661 -0.5018 -0.4937 -0.3900 -0.3827 -0.0707 -0.0659 0.1125 0.1172 8.3581 8.3592 9.3177 9.3193 9.6947 9.6989 10.0127 10.0141 10.4203 10.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3497 0.4085 ( 5188 PWs) bands (ev): -18.2944 -18.2939 -17.9796 -17.9794 -17.7423 -17.7409 -16.8968 -16.8967 -16.7527 -16.7490 -16.7301 -16.7261 -7.2752 -7.2737 -6.4202 -6.4193 -5.8046 -5.8036 -4.9761 -4.9753 -4.4698 -4.4660 -4.2943 -4.2898 -3.1865 -3.1863 -2.3459 -2.3425 -1.9539 -1.9473 -1.9130 -1.9081 -1.6448 -1.6410 -0.9322 -0.9230 -0.7960 -0.7903 -0.5587 -0.5523 -0.5295 -0.5227 -0.4738 -0.4670 -0.2769 -0.2708 -0.1550 -0.1491 8.9057 8.9064 9.3688 9.3703 10.0120 10.0155 10.1527 10.1579 10.7306 10.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3497-0.4085 ( 5188 PWs) bands (ev): -18.2944 -18.2939 -17.9796 -17.9794 -17.7423 -17.7409 -16.8968 -16.8967 -16.7527 -16.7490 -16.7301 -16.7261 -7.2752 -7.2737 -6.4202 -6.4193 -5.8046 -5.8036 -4.9761 -4.9753 -4.4698 -4.4660 -4.2943 -4.2898 -3.1865 -3.1863 -2.3459 -2.3425 -1.9539 -1.9473 -1.9130 -1.9081 -1.6448 -1.6410 -0.9322 -0.9230 -0.7960 -0.7903 -0.5587 -0.5523 -0.5295 -0.5227 -0.4738 -0.4670 -0.2769 -0.2708 -0.1550 -0.1491 8.9057 8.9064 9.3688 9.3703 10.0120 10.0155 10.1527 10.1579 10.7306 10.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3497-0.2042 ( 5180 PWs) bands (ev): -18.4867 -18.4865 -17.9386 -17.9382 -17.5411 -17.5397 -16.9013 -16.9006 -16.7609 -16.7574 -16.7211 -16.7171 -7.5156 -7.5137 -6.7381 -6.7376 -5.4209 -5.4189 -4.8996 -4.8970 -4.5992 -4.5954 -4.1762 -4.1726 -3.1920 -3.1918 -2.3704 -2.3663 -1.9900 -1.9843 -1.8938 -1.8891 -1.4946 -1.4888 -1.1863 -1.1805 -0.8312 -0.8262 -0.5690 -0.5661 -0.5018 -0.4937 -0.3900 -0.3827 -0.0707 -0.0659 0.1125 0.1172 8.3581 8.3592 9.3177 9.3193 9.6947 9.6989 10.0127 10.0141 10.4203 10.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.1479 0.0315 ( 5158 PWs) bands (ev): -18.6878 -18.6877 -17.8855 -17.8851 -17.2894 -17.2884 -16.9102 -16.9075 -16.7598 -16.7570 -16.7386 -16.7375 -7.9731 -7.9722 -6.8812 -6.8802 -5.1586 -5.1574 -4.8409 -4.8381 -4.5287 -4.5241 -4.1258 -4.1249 -3.1986 -3.1981 -2.3090 -2.3055 -1.9679 -1.9650 -1.9114 -1.9045 -1.3375 -1.3293 -1.2345 -1.2312 -1.0218 -1.0169 -0.5470 -0.5428 -0.4435 -0.4394 -0.2581 -0.2538 0.0464 0.0534 0.3437 0.3494 7.5875 7.5876 8.9339 8.9343 9.5255 9.5268 10.1535 10.1604 10.5475 10.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.1479 0.2357 ( 5175 PWs) bands (ev): -18.6025 -18.6023 -17.9637 -17.9631 -17.3358 -17.3346 -16.8918 -16.8911 -16.7748 -16.7720 -16.7290 -16.7256 -7.9575 -7.9564 -6.6206 -6.6183 -5.3702 -5.3693 -4.7883 -4.7855 -4.4537 -4.4497 -4.2513 -4.2484 -3.1777 -3.1776 -2.2761 -2.2696 -1.9659 -1.9596 -1.8730 -1.8695 -1.4731 -1.4685 -1.1561 -1.1529 -1.0184 -1.0168 -0.5466 -0.5442 -0.4423 -0.4376 -0.3974 -0.3904 0.0473 0.0506 0.1758 0.1790 7.9306 7.9309 8.8889 8.8901 9.8098 9.8143 10.0757 10.0830 10.6977 10.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.1479 0.4399 ( 5181 PWs) bands (ev): -18.4446 -18.4440 -18.0489 -18.0480 -17.4687 -17.4678 -16.8933 -16.8929 -16.7514 -16.7485 -16.7381 -16.7349 -7.7296 -7.7288 -6.3400 -6.3357 -5.6788 -5.6759 -4.8377 -4.8369 -4.4465 -4.4421 -4.3147 -4.3112 -3.1735 -3.1733 -2.3216 -2.3145 -2.0003 -1.9937 -1.8501 -1.8464 -1.5534 -1.5507 -1.1392 -1.1347 -0.8203 -0.8156 -0.5990 -0.5941 -0.5304 -0.5256 -0.4401 -0.4367 -0.0884 -0.0838 0.0890 0.0941 8.6428 8.6435 8.8836 8.8853 9.6153 9.6228 10.3707 10.3725 10.4313 10.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.1479-0.3770 ( 5180 PWs) bands (ev): -18.4867 -18.4865 -17.9386 -17.9382 -17.5411 -17.5397 -16.9013 -16.9006 -16.7609 -16.7574 -16.7211 -16.7171 -7.5156 -7.5137 -6.7381 -6.7376 -5.4209 -5.4189 -4.8996 -4.8970 -4.5992 -4.5954 -4.1762 -4.1726 -3.1920 -3.1918 -2.3704 -2.3663 -1.9900 -1.9843 -1.8938 -1.8891 -1.4946 -1.4888 -1.1863 -1.1805 -0.8312 -0.8262 -0.5690 -0.5661 -0.5018 -0.4937 -0.3900 -0.3827 -0.0707 -0.0659 0.1125 0.1172 8.3581 8.3592 9.3177 9.3193 9.6947 9.6989 10.0127 10.0141 10.4203 10.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.1479-0.1728 ( 5166 PWs) bands (ev): -18.6352 -18.6350 -17.8436 -17.8428 -17.4315 -17.4296 -16.9127 -16.9108 -16.7670 -16.7633 -16.7161 -16.7119 -7.6768 -7.6745 -7.0059 -7.0052 -5.1306 -5.1264 -4.9316 -4.9276 -4.6110 -4.6059 -4.1008 -4.0979 -3.2072 -3.2066 -2.3362 -2.3347 -1.9759 -1.9734 -1.9394 -1.9339 -1.4019 -1.3904 -1.2058 -1.1996 -0.9380 -0.9319 -0.5309 -0.5301 -0.4863 -0.4814 -0.1672 -0.1607 -0.1058 -0.1006 0.2791 0.2866 7.7792 7.7799 9.2279 9.2290 9.6031 9.6045 10.2355 10.2369 10.4510 10.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 3.3923 ev ! total energy = -226.07318041 Ry Harris-Foulkes estimate = -226.07318041 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -166.34116091 Ry hartree contribution = 105.61998067 Ry xc contribution = -60.87646060 Ry ewald contribution = -104.47553956 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 32 iterations Writing output data file SiO2.save init_run : 4.80s CPU 5.16s WALL ( 1 calls) electrons : 399.63s CPU 402.27s WALL ( 1 calls) Called by init_run: wfcinit : 4.32s CPU 4.59s WALL ( 1 calls) potinit : 0.09s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 344.96s CPU 346.94s WALL ( 32 calls) sum_band : 52.27s CPU 52.73s WALL ( 32 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 33 calls) v_h : 0.02s CPU 0.02s WALL ( 33 calls) v_xc : 0.24s CPU 0.24s WALL ( 33 calls) newd : 1.69s CPU 1.69s WALL ( 33 calls) mix_rho : 0.21s CPU 0.22s WALL ( 32 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.60s WALL ( 4095 calls) cegterg : 337.59s CPU 339.44s WALL ( 2016 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.84s WALL ( 2016 calls) addusdens : 0.82s CPU 0.82s WALL ( 32 calls) Called by *egterg: h_psi : 249.84s CPU 253.47s WALL ( 7431 calls) s_psi : 8.47s CPU 8.58s WALL ( 7431 calls) g_psi : 0.52s CPU 0.54s WALL ( 5352 calls) cdiaghg : 52.33s CPU 51.39s WALL ( 7368 calls) cegterg:over : 10.25s CPU 9.48s WALL ( 5352 calls) cegterg:upda : 2.98s CPU 4.05s WALL ( 5352 calls) cegterg:last : 1.41s CPU 2.07s WALL ( 2142 calls) Called by h_psi: h_psi:vloc : 237.15s CPU 237.83s WALL ( 7431 calls) h_psi:vnl : 12.53s CPU 15.24s WALL ( 7431 calls) add_vuspsi : 4.44s CPU 6.34s WALL ( 7431 calls) General routines calbec : 11.04s CPU 11.89s WALL ( 9447 calls) fft : 0.60s CPU 0.64s WALL ( 1007 calls) ffts : 0.09s CPU 0.09s WALL ( 260 calls) fftw : 282.09s CPU 271.09s WALL ( 1487116 calls) interpolate : 0.24s CPU 0.24s WALL ( 260 calls) Parallel routines fft_scatter : 268.39s CPU 169.23s WALL ( 1488383 calls) PWSCF : 6m49.59s CPU 6m58.75s WALL This run was terminated on: 1:39:53 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=