Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 40 11 2972 1301 199 Max 71 41 12 2975 1323 205 Sum 2523 1465 419 107045 47305 7265 bravais-lattice index = 14 lattice parameter (alat) = 9.7357 a.u. unit-cell volume = 1087.2302 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.735679 celldm(2)= 1.036064 celldm(3)= 1.138551 celldm(4)= -0.012807 celldm(5)= -0.001201 celldm(6)= -0.046995 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.048690 1.034920 0.000000 ) a(3) = ( -0.001367 -0.014662 1.138456 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.047047 0.001807 ) b(2) = ( 0.000000 0.966259 0.012444 ) b(3) = ( 0.000000 0.000000 0.878383 ) PseudoPot. # 1 for O read from file: /users/gautes/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: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential 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 and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2195957), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4391915), wk = 0.0125000 k( 4) = ( 0.0000000 0.2415646 0.0031110), wk = 0.0250000 k( 5) = ( 0.0000000 0.2415646 0.2227068), wk = 0.0250000 k( 6) = ( 0.0000000 0.2415646 -0.4360805), wk = 0.0250000 k( 7) = ( 0.0000000 0.2415646 -0.2164847), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4831293 -0.0062220), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4831293 0.2133737), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4831293 -0.4454135), wk = 0.0125000 k( 11) = ( 0.2000000 0.0094094 0.0003614), wk = 0.0250000 k( 12) = ( 0.2000000 0.0094094 0.2199571), wk = 0.0250000 k( 13) = ( 0.2000000 0.0094094 -0.4388301), wk = 0.0250000 k( 14) = ( 0.2000000 0.0094094 -0.2192344), wk = 0.0250000 k( 15) = ( 0.2000000 0.2509740 0.0034724), wk = 0.0250000 k( 16) = ( 0.2000000 0.2509740 0.2230681), wk = 0.0250000 k( 17) = ( 0.2000000 0.2509740 -0.4357191), wk = 0.0250000 k( 18) = ( 0.2000000 0.2509740 -0.2161234), wk = 0.0250000 k( 19) = ( 0.2000000 -0.4737199 -0.0058607), wk = 0.0250000 k( 20) = ( 0.2000000 -0.4737199 0.2137351), wk = 0.0250000 k( 21) = ( 0.2000000 -0.4737199 -0.4450522), wk = 0.0250000 k( 22) = ( 0.2000000 -0.4737199 -0.2254564), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2321553 -0.0027497), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2321553 0.2168461), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2321553 -0.4419411), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2321553 -0.2223454), wk = 0.0250000 k( 27) = ( 0.4000000 0.0188187 0.0007227), wk = 0.0250000 k( 28) = ( 0.4000000 0.0188187 0.2203185), wk = 0.0250000 k( 29) = ( 0.4000000 0.0188187 -0.4384688), wk = 0.0250000 k( 30) = ( 0.4000000 0.0188187 -0.2188730), wk = 0.0250000 k( 31) = ( 0.4000000 0.2603834 0.0038337), wk = 0.0250000 k( 32) = ( 0.4000000 0.2603834 0.2234295), wk = 0.0250000 k( 33) = ( 0.4000000 0.2603834 -0.4353577), wk = 0.0250000 k( 34) = ( 0.4000000 0.2603834 -0.2157620), wk = 0.0250000 k( 35) = ( 0.4000000 -0.4643106 -0.0054993), wk = 0.0250000 k( 36) = ( 0.4000000 -0.4643106 0.2140964), wk = 0.0250000 k( 37) = ( 0.4000000 -0.4643106 -0.4446908), wk = 0.0250000 k( 38) = ( 0.4000000 -0.4643106 -0.2250951), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2227459 -0.0023883), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2227459 0.2172074), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2227459 -0.4415798), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2227459 -0.2219840), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0250000 k( 13) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0250000 k( 15) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0250000 k( 16) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2500000 0.2500000), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0250000 k( 27) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0250000 k( 28) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0250000 k( 29) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 30) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0250000 k( 31) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0250000 k( 32) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0250000 k( 33) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 36) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0250000 k( 37) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 38) = ( 0.4000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2500000 0.0000000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2500000 0.2500000), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0250000 Dense grid: 107045 G-vectors FFT dimensions: ( 60, 60, 64) Smooth grid: 47305 G-vectors FFT dimensions: ( 45, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 346, 76) NL pseudopotentials 0.65 Mb ( 173, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2975) G-vector shells 0.02 Mb ( 2835) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 346, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 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 6.5 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 22.2 secs total energy = -304.72565228 Ry Harris-Foulkes estimate = -306.95987563 Ry estimated scf accuracy < 3.16452544 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-03, avg # of iterations = 3.3 total cpu time spent up to now is 37.6 secs total energy = -305.57182713 Ry Harris-Foulkes estimate = -306.80503279 Ry estimated scf accuracy < 2.46552718 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 1.0 total cpu time spent up to now is 47.0 secs total energy = -305.55572198 Ry Harris-Foulkes estimate = -305.77502273 Ry estimated scf accuracy < 0.34151730 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 4.6 total cpu time spent up to now is 65.3 secs total energy = -306.10844727 Ry Harris-Foulkes estimate = -306.33760762 Ry estimated scf accuracy < 0.84827270 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 75.0 secs total energy = -305.99948266 Ry Harris-Foulkes estimate = -306.12382731 Ry estimated scf accuracy < 0.41194659 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 87.3 secs total energy = -306.07820369 Ry Harris-Foulkes estimate = -306.07899443 Ry estimated scf accuracy < 0.01922096 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 5.9 total cpu time spent up to now is 101.4 secs total energy = -306.07614199 Ry Harris-Foulkes estimate = -306.08063695 Ry estimated scf accuracy < 0.01687462 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 1.4 total cpu time spent up to now is 110.7 secs total energy = -306.07446624 Ry Harris-Foulkes estimate = -306.07689252 Ry estimated scf accuracy < 0.00688372 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 5.2 total cpu time spent up to now is 128.7 secs total energy = -306.07687834 Ry Harris-Foulkes estimate = -306.07687954 Ry estimated scf accuracy < 0.00002865 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-08, avg # of iterations = 3.8 total cpu time spent up to now is 144.2 secs total energy = -306.07689715 Ry Harris-Foulkes estimate = -306.07689364 Ry estimated scf accuracy < 0.00003660 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-08, avg # of iterations = 2.6 total cpu time spent up to now is 155.3 secs total energy = -306.07689168 Ry Harris-Foulkes estimate = -306.07690022 Ry estimated scf accuracy < 0.00005525 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-08, avg # of iterations = 1.4 total cpu time spent up to now is 165.1 secs total energy = -306.07688624 Ry Harris-Foulkes estimate = -306.07689305 Ry estimated scf accuracy < 0.00004396 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-08, avg # of iterations = 1.0 total cpu time spent up to now is 174.7 secs total energy = -306.07687917 Ry Harris-Foulkes estimate = -306.07688690 Ry estimated scf accuracy < 0.00003143 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-08, avg # of iterations = 1.0 total cpu time spent up to now is 184.2 secs total energy = -306.07687634 Ry Harris-Foulkes estimate = -306.07688014 Ry estimated scf accuracy < 0.00001460 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 2.9 total cpu time spent up to now is 196.8 secs total energy = -306.07687866 Ry Harris-Foulkes estimate = -306.07687928 Ry estimated scf accuracy < 0.00000118 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 3.6 total cpu time spent up to now is 211.9 secs total energy = -306.07687913 Ry Harris-Foulkes estimate = -306.07687913 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-11, avg # of iterations = 4.0 total cpu time spent up to now is 224.5 secs total energy = -306.07687912 Ry Harris-Foulkes estimate = -306.07687916 Ry estimated scf accuracy < 0.00000010 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-11, avg # of iterations = 1.0 total cpu time spent up to now is 234.6 secs total energy = -306.07687912 Ry Harris-Foulkes estimate = -306.07687912 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-11, avg # of iterations = 3.0 total cpu time spent up to now is 248.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5913 PWs) bands (ev): -17.8476 -17.8476 -16.1727 -16.1727 -16.1209 -16.1209 -15.9129 -15.9129 -15.5475 -15.5475 -15.4479 -15.4479 -15.3273 -15.3273 -15.2433 -15.2433 -6.2877 -6.2877 -6.2398 -6.2398 -4.8155 -4.8155 -3.7954 -3.7954 -3.7009 -3.7009 -2.9610 -2.9610 -2.8899 -2.8899 -2.4908 -2.4908 -2.3872 -2.3872 -1.3045 -1.3045 -1.0386 -1.0386 -0.5173 -0.5173 -0.3320 -0.3320 -0.0455 -0.0455 0.0660 0.0660 0.2517 0.2517 0.3084 0.3084 0.5118 0.5118 1.0435 1.0435 1.2451 1.2451 1.5447 1.5447 1.8322 1.8322 1.8671 1.8671 2.4311 2.4311 7.5092 7.5092 10.4834 10.4834 10.8187 10.8187 11.2555 11.2555 11.3994 11.3994 11.7762 11.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2196 ( 5900 PWs) bands (ev): -17.7624 -17.7623 -16.6015 -16.6014 -15.9012 -15.9004 -15.8741 -15.8717 -15.6033 -15.5994 -15.3648 -15.3615 -15.2797 -15.2781 -15.2218 -15.2192 -6.4442 -6.4440 -6.3196 -6.3192 -4.4373 -4.4365 -3.8836 -3.8826 -3.5541 -3.5524 -3.1076 -3.1071 -2.9690 -2.9676 -2.4482 -2.4465 -2.2558 -2.2542 -1.3386 -1.3381 -1.0517 -1.0515 -0.6429 -0.6421 -0.4215 -0.4204 -0.0795 -0.0764 -0.0345 -0.0306 0.3246 0.3326 0.4772 0.4807 0.5295 0.5311 1.0196 1.0225 1.3162 1.3231 1.4285 1.4287 1.7612 1.7656 1.8801 1.8817 2.3968 2.3971 7.9961 7.9962 10.1670 10.1674 10.8221 10.8274 10.9101 10.9108 11.3615 11.3620 11.6973 11.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4392 ( 5914 PWs) bands (ev): -17.6447 -17.6447 -16.8695 -16.8695 -15.8874 -15.8874 -15.8087 -15.8087 -15.6240 -15.6240 -15.3915 -15.3915 -15.2068 -15.2068 -15.1501 -15.1501 -6.6024 -6.6024 -6.3495 -6.3495 -3.9712 -3.9712 -3.9317 -3.9317 -3.4836 -3.4836 -3.3184 -3.3184 -3.0439 -3.0439 -2.4435 -2.4435 -2.1347 -2.1347 -1.3575 -1.3575 -1.0552 -1.0552 -0.6540 -0.6540 -0.4956 -0.4956 -0.3124 -0.3124 -0.0426 -0.0426 0.3568 0.3568 0.5373 0.5373 0.7673 0.7673 0.9889 0.9889 1.2334 1.2334 1.4528 1.4528 1.6168 1.6168 1.9181 1.9181 2.3767 2.3767 8.9265 8.9265 9.3355 9.3355 10.4595 10.4595 11.0321 11.0321 11.4786 11.4786 11.7620 11.7620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2416 0.0031 ( 5911 PWs) bands (ev): -17.7629 -17.7627 -16.4262 -16.4255 -16.0917 -16.0915 -15.8069 -15.8052 -15.5146 -15.5124 -15.4695 -15.4673 -15.3580 -15.3572 -15.2311 -15.2302 -6.2181 -6.2179 -6.0189 -6.0163 -4.8732 -4.8715 -3.8838 -3.8826 -3.6471 -3.6459 -3.1349 -3.1298 -2.8320 -2.8311 -2.5157 -2.5147 -2.3482 -2.3450 -1.3557 -1.3519 -0.8702 -0.8669 -0.4929 -0.4893 -0.3283 -0.3239 -0.0816 -0.0736 0.0242 0.0339 0.2153 0.2227 0.3818 0.3826 0.4730 0.4770 0.9502 0.9523 1.1630 1.1659 1.4894 1.4911 1.5824 1.5854 1.8669 1.8677 2.3707 2.3712 8.0436 8.0440 10.4585 10.4605 10.9249 10.9273 11.0011 11.0032 11.3878 11.3907 12.0597 12.0626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2416 0.2227 ( 5926 PWs) bands (ev): -17.6730 -17.6726 -16.6002 -16.5997 -16.2709 -16.2699 -15.6618 -15.6615 -15.5377 -15.5344 -15.3952 -15.3915 -15.2837 -15.2815 -15.2216 -15.2199 -6.5494 -6.5486 -5.8831 -5.8810 -4.5450 -4.5439 -3.8449 -3.8423 -3.6277 -3.6257 -3.2214 -3.2171 -2.9614 -2.9603 -2.5105 -2.5081 -2.1893 -2.1845 -1.3577 -1.3537 -0.8932 -0.8907 -0.6512 -0.6489 -0.4156 -0.4127 -0.1631 -0.1556 -0.0388 -0.0300 0.2656 0.2737 0.4314 0.4397 0.6548 0.6603 0.9267 0.9303 1.1896 1.1978 1.3783 1.3812 1.5924 1.5965 1.9060 1.9079 2.3194 2.3212 8.4826 8.4828 10.2533 10.2559 10.8042 10.8123 11.0433 11.0449 11.3623 11.3667 11.6417 11.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2416-0.4361 ( 5930 PWs) bands (ev): -17.5472 -17.5466 -16.8425 -16.8417 -16.2973 -16.2965 -15.6186 -15.6173 -15.5464 -15.5438 -15.4136 -15.4122 -15.2176 -15.2171 -15.1403 -15.1388 -6.7396 -6.7390 -5.8580 -5.8555 -4.1387 -4.1359 -3.8290 -3.8263 -3.6164 -3.6159 -3.3877 -3.3864 -3.0268 -3.0224 -2.5547 -2.5518 -2.0538 -2.0483 -1.3411 -1.3366 -0.9109 -0.9078 -0.6894 -0.6883 -0.5542 -0.5497 -0.3468 -0.3354 -0.0824 -0.0723 0.2705 0.2740 0.5556 0.5615 0.8221 0.8248 0.8746 0.8800 1.2242 1.2292 1.3917 1.3988 1.4894 1.4927 1.9490 1.9507 2.2830 2.2860 9.3454 9.3484 9.5563 9.5568 10.6417 10.6485 11.1303 11.1318 11.3175 11.3208 11.6619 11.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2416-0.2165 ( 5921 PWs) bands (ev): -17.6747 -17.6743 -16.5928 -16.5923 -16.2750 -16.2740 -15.6519 -15.6516 -15.5534 -15.5500 -15.3890 -15.3856 -15.2829 -15.2804 -15.2250 -15.2234 -6.5498 -6.5490 -5.8720 -5.8697 -4.5578 -4.5568 -3.8414 -3.8392 -3.6237 -3.6222 -3.2230 -3.2188 -2.9563 -2.9548 -2.5109 -2.5079 -2.1980 -2.1933 -1.3554 -1.3508 -0.8860 -0.8839 -0.6504 -0.6479 -0.4398 -0.4362 -0.2003 -0.1937 -0.0322 -0.0227 0.2734 0.2807 0.4493 0.4563 0.6558 0.6617 0.9196 0.9234 1.1944 1.2023 1.4120 1.4148 1.5816 1.5854 1.9091 1.9112 2.3243 2.3256 8.4614 8.4615 10.2820 10.2850 10.8015 10.8096 11.0342 11.0360 11.3853 11.3899 11.6468 11.6504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4831-0.0062 ( 5918 PWs) bands (ev): -17.6555 -17.6555 -16.6403 -16.6403 -16.0592 -16.0592 -15.7424 -15.7424 -15.5138 -15.5138 -15.4691 -15.4691 -15.3931 -15.3931 -15.2192 -15.2192 -6.1954 -6.1954 -5.5931 -5.5931 -5.1039 -5.1039 -3.9702 -3.9702 -3.4410 -3.4410 -3.3849 -3.3849 -2.7808 -2.7808 -2.5147 -2.5147 -2.3307 -2.3307 -1.5089 -1.5089 -0.5971 -0.5971 -0.4632 -0.4632 -0.3505 -0.3505 -0.2023 -0.2023 -0.0881 -0.0881 0.3142 0.3142 0.4671 0.4671 0.6206 0.6206 0.8536 0.8536 0.9685 0.9685 1.3210 1.3210 1.4214 1.4214 1.8673 1.8673 2.3298 2.3298 8.9500 8.9500 9.6559 9.6559 10.8004 10.8004 11.1497 11.1497 11.6192 11.6192 11.9968 11.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4831 0.2134 ( 5925 PWs) bands (ev): -17.5598 -17.5597 -16.6349 -16.6348 -16.4584 -16.4578 -15.5936 -15.5923 -15.5040 -15.5028 -15.4070 -15.4055 -15.2987 -15.2977 -15.2207 -15.2200 -6.5636 -6.5629 -5.1600 -5.1583 -5.0801 -5.0783 -3.8071 -3.8033 -3.5061 -3.5045 -3.4547 -3.4540 -2.9435 -2.9422 -2.5413 -2.5396 -2.1434 -2.1419 -1.4635 -1.4620 -0.6988 -0.6954 -0.6576 -0.6512 -0.4924 -0.4871 -0.2058 -0.1966 -0.0644 -0.0609 0.3299 0.3325 0.4847 0.4937 0.7271 0.7311 0.7995 0.8023 1.0124 1.0193 1.3556 1.3594 1.4098 1.4118 1.9268 1.9290 2.2788 2.2798 9.3087 9.3091 9.7644 9.7671 10.7946 10.7949 11.2361 11.2379 11.2850 11.2879 11.6138 11.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4831-0.4454 ( 5928 PWs) bands (ev): -17.4172 -17.4172 -16.7615 -16.7615 -16.6282 -16.6282 -15.5751 -15.5751 -15.4949 -15.4949 -15.4208 -15.4208 -15.2230 -15.2230 -15.1341 -15.1341 -6.7773 -6.7773 -5.2011 -5.2011 -4.6506 -4.6506 -3.6640 -3.6640 -3.6608 -3.6608 -3.4600 -3.4600 -3.0486 -3.0486 -2.6396 -2.6396 -1.9702 -1.9702 -1.3934 -1.3934 -0.8217 -0.8217 -0.7725 -0.7725 -0.5886 -0.5886 -0.2281 -0.2281 -0.0648 -0.0648 0.2208 0.2208 0.6101 0.6101 0.7203 0.7203 0.7998 0.7998 1.1742 1.1742 1.3282 1.3282 1.4041 1.4041 1.9804 1.9804 2.2293 2.2293 9.8446 9.8446 9.9657 9.9657 10.6315 10.6315 10.9155 10.9155 11.2566 11.2566 11.3563 11.3563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0094 0.0004 ( 5899 PWs) bands (ev): -17.7703 -17.7702 -16.3546 -16.3539 -16.1329 -16.1317 -15.8680 -15.8653 -15.5767 -15.5727 -15.4451 -15.4432 -15.2975 -15.2960 -15.2033 -15.2030 -6.4732 -6.4716 -5.9389 -5.9361 -4.9629 -4.9610 -3.6767 -3.6743 -3.5094 -3.5080 -3.0991 -3.0985 -2.7868 -2.7863 -2.5768 -2.5737 -2.3726 -2.3720 -1.3527 -1.3471 -0.9712 -0.9658 -0.5609 -0.5553 -0.3149 -0.3129 -0.1025 -0.0955 0.0339 0.0398 0.1385 0.1434 0.3390 0.3440 0.5912 0.5932 0.9724 0.9750 1.1627 1.1651 1.4370 1.4409 1.7709 1.7739 2.0360 2.0431 2.3437 2.3482 7.9290 7.9291 10.6386 10.6418 10.8196 10.8214 11.1903 11.1922 11.4957 11.5001 11.5597 11.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0094 0.2200 ( 5913 PWs) bands (ev): -17.6852 -17.6851 -16.6059 -16.6053 -16.1372 -16.1366 -15.8074 -15.8060 -15.6161 -15.6138 -15.3822 -15.3798 -15.2654 -15.2634 -15.1327 -15.1304 -6.5300 -6.5290 -6.0688 -6.0680 -4.6881 -4.6854 -3.7679 -3.7645 -3.4433 -3.4420 -3.1051 -3.1029 -2.9493 -2.9481 -2.4800 -2.4772 -2.2435 -2.2407 -1.4036 -1.3992 -1.0202 -1.0163 -0.6107 -0.6077 -0.4246 -0.4228 -0.2004 -0.1945 0.0603 0.0652 0.2976 0.3043 0.4535 0.4597 0.6094 0.6123 0.9878 0.9923 1.1821 1.1880 1.3485 1.3499 1.6996 1.7045 2.0359 2.0431 2.3016 2.3071 8.3435 8.3441 10.3462 10.3497 10.5451 10.5499 11.0610 11.0682 11.3047 11.3101 11.5503 11.5523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0094-0.4388 ( 5918 PWs) bands (ev): -17.5678 -17.5675 -16.8438 -16.8430 -16.1241 -16.1234 -15.7899 -15.7891 -15.6435 -15.6415 -15.3743 -15.3718 -15.2400 -15.2387 -15.0327 -15.0293 -6.5912 -6.5904 -6.1634 -6.1625 -4.3405 -4.3371 -3.9374 -3.9334 -3.4059 -3.4034 -3.1095 -3.1087 -3.0256 -3.0219 -2.4755 -2.4708 -2.1250 -2.1233 -1.4479 -1.4449 -1.0748 -1.0727 -0.6046 -0.6018 -0.5071 -0.4996 -0.3263 -0.3231 0.0900 0.0981 0.4171 0.4199 0.5507 0.5547 0.7237 0.7242 0.9639 0.9653 1.2029 1.2095 1.3235 1.3296 1.4794 1.4842 2.0523 2.0603 2.2925 2.2998 9.1686 9.1708 9.5420 9.5453 10.2539 10.2563 11.1280 11.1362 11.3085 11.3140 11.5667 11.5680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0094-0.2192 ( 5898 PWs) bands (ev): -17.6859 -17.6857 -16.6022 -16.6016 -16.1378 -16.1372 -15.8126 -15.8111 -15.6125 -15.6099 -15.3866 -15.3840 -15.2708 -15.2688 -15.1239 -15.1217 -6.5316 -6.5307 -6.0731 -6.0723 -4.6711 -4.6685 -3.7579 -3.7545 -3.4637 -3.4623 -3.1013 -3.0988 -2.9411 -2.9400 -2.4954 -2.4929 -2.2476 -2.2447 -1.4084 -1.4040 -1.0197 -1.0159 -0.6162 -0.6124 -0.4398 -0.4390 -0.2106 -0.2048 0.1209 0.1256 0.3052 0.3140 0.4400 0.4456 0.6047 0.6059 0.9897 0.9941 1.1857 1.1910 1.3598 1.3618 1.6678 1.6720 2.0306 2.0379 2.3167 2.3221 8.3422 8.3427 10.3508 10.3550 10.5207 10.5257 11.0585 11.0662 11.3235 11.3288 11.5704 11.5729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510 0.0035 ( 5928 PWs) bands (ev): -17.6910 -17.6906 -16.4110 -16.4098 -16.1772 -16.1771 -15.9551 -15.9520 -15.5172 -15.5164 -15.4120 -15.4099 -15.3272 -15.3264 -15.1986 -15.1977 -6.2818 -6.2791 -5.7088 -5.7078 -5.0138 -5.0108 -3.8986 -3.8948 -3.6575 -3.6556 -3.0491 -3.0435 -2.7765 -2.7745 -2.5696 -2.5651 -2.4240 -2.4203 -1.3626 -1.3558 -0.8291 -0.8234 -0.5323 -0.5288 -0.4251 -0.4219 -0.1239 -0.1199 0.0075 0.0205 0.2769 0.2783 0.4055 0.4133 0.5443 0.5468 0.8946 0.8985 1.0449 1.0489 1.3334 1.3393 1.7152 1.7171 1.9686 1.9753 2.3079 2.3133 8.4169 8.4175 10.6402 10.6435 10.9913 10.9920 11.1504 11.1519 11.3123 11.3166 11.6297 11.6361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510 0.2231 ( 5920 PWs) bands (ev): -17.6019 -17.6014 -16.5668 -16.5654 -16.3057 -16.3042 -15.9234 -15.9213 -15.4907 -15.4891 -15.3712 -15.3701 -15.2849 -15.2834 -15.1304 -15.1285 -6.3498 -6.3482 -5.8724 -5.8712 -4.6965 -4.6925 -3.8707 -3.8674 -3.6204 -3.6189 -3.2198 -3.2170 -2.9301 -2.9287 -2.4495 -2.4471 -2.2258 -2.2213 -1.4321 -1.4257 -0.8518 -0.8489 -0.6381 -0.6349 -0.5190 -0.5165 -0.2461 -0.2401 0.1532 0.1578 0.2785 0.2844 0.5021 0.5066 0.6154 0.6188 0.8960 0.8994 1.0614 1.0656 1.2885 1.2904 1.6681 1.6713 1.9890 1.9970 2.2686 2.2758 8.7809 8.7815 10.3285 10.3333 10.7744 10.7801 11.1121 11.1138 11.3773 11.3835 11.6183 11.6243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510-0.4357 ( 5928 PWs) bands (ev): -17.4782 -17.4773 -16.7978 -16.7966 -16.3155 -16.3145 -15.9210 -15.9190 -15.4940 -15.4921 -15.3670 -15.3653 -15.2643 -15.2616 -15.0239 -15.0207 -6.4136 -6.4126 -5.9805 -5.9788 -4.3062 -4.3029 -3.9601 -3.9550 -3.5500 -3.5448 -3.4553 -3.4548 -2.9283 -2.9240 -2.4266 -2.4239 -2.0871 -2.0817 -1.4890 -1.4831 -0.9434 -0.9398 -0.6651 -0.6585 -0.5547 -0.5514 -0.3696 -0.3610 0.1526 0.1543 0.3164 0.3185 0.5921 0.5937 0.7104 0.7155 0.8482 0.8490 1.1887 1.1928 1.2973 1.3019 1.5121 1.5176 2.0021 2.0112 2.2610 2.2693 9.4600 9.4656 9.7644 9.7669 10.4581 10.4627 11.1138 11.1169 11.4640 11.4705 11.5991 11.6037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510-0.2161 ( 5926 PWs) bands (ev): -17.6043 -17.6037 -16.5561 -16.5548 -16.3110 -16.3095 -15.9217 -15.9194 -15.4951 -15.4932 -15.3720 -15.3706 -15.2930 -15.2913 -15.1230 -15.1211 -6.3505 -6.3488 -5.8672 -5.8660 -4.6885 -4.6846 -3.8817 -3.8785 -3.6181 -3.6163 -3.2112 -3.2085 -2.9191 -2.9174 -2.4652 -2.4633 -2.2372 -2.2329 -1.4380 -1.4314 -0.8487 -0.8458 -0.6139 -0.6101 -0.5561 -0.5535 -0.2802 -0.2745 0.1612 0.1666 0.2902 0.2978 0.5250 0.5275 0.6041 0.6061 0.8984 0.9019 1.0741 1.0777 1.3222 1.3244 1.6398 1.6424 1.9824 1.9902 2.2881 2.2947 8.7653 8.7658 10.3370 10.3419 10.7845 10.7900 11.1251 11.1281 11.4021 11.4088 11.5526 11.5579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4737-0.0059 ( 5916 PWs) bands (ev): -17.5742 -17.5740 -16.6676 -16.6673 -16.1079 -16.1059 -15.8704 -15.8670 -15.5532 -15.5500 -15.4102 -15.4074 -15.3549 -15.3530 -15.1924 -15.1909 -6.1077 -6.1055 -5.6014 -5.6000 -4.9691 -4.9685 -4.0467 -4.0421 -3.6658 -3.6614 -3.0923 -3.0873 -2.7521 -2.7487 -2.5671 -2.5647 -2.3308 -2.3299 -1.5137 -1.5098 -0.6873 -0.6836 -0.6200 -0.6171 -0.4016 -0.3975 -0.1546 -0.1469 -0.1166 -0.1105 0.2708 0.2755 0.4509 0.4537 0.5775 0.5868 0.8421 0.8435 1.0486 1.0513 1.1990 1.2068 1.6015 1.6054 1.9128 1.9187 2.2862 2.2914 9.3158 9.3161 9.7715 9.7738 10.9014 10.9047 10.9678 10.9707 11.5883 11.5933 11.8326 11.8362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4737 0.2137 ( 5926 PWs) bands (ev): -17.4775 -17.4772 -16.6710 -16.6707 -16.4199 -16.4184 -15.8730 -15.8725 -15.4380 -15.4345 -15.4177 -15.4159 -15.2812 -15.2798 -15.1351 -15.1333 -6.3893 -6.3888 -5.2309 -5.2292 -4.9899 -4.9884 -4.0101 -4.0068 -3.6236 -3.6200 -3.2599 -3.2592 -2.8848 -2.8835 -2.4510 -2.4495 -2.1571 -2.1546 -1.5346 -1.5304 -0.8049 -0.8016 -0.7271 -0.7237 -0.4954 -0.4938 -0.2621 -0.2548 0.0289 0.0313 0.2772 0.2790 0.4415 0.4462 0.6610 0.6653 0.8529 0.8560 1.1266 1.1292 1.2229 1.2256 1.5606 1.5642 1.9362 1.9444 2.2590 2.2661 9.5464 9.5503 9.9066 9.9117 10.8117 10.8125 11.0033 11.0068 11.4658 11.4705 11.5461 11.5512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4737-0.4451 ( 5939 PWs) bands (ev): -17.3312 -17.3307 -16.7642 -16.7634 -16.6091 -16.6072 -15.8704 -15.8702 -15.4300 -15.4293 -15.4231 -15.4201 -15.2517 -15.2487 -15.0195 -15.0161 -6.5577 -6.5571 -5.1623 -5.1617 -4.6810 -4.6799 -4.1950 -4.1931 -3.4977 -3.4973 -3.3803 -3.3779 -2.9262 -2.9238 -2.4960 -2.4942 -1.9684 -1.9655 -1.5484 -1.5438 -0.9348 -0.9309 -0.7881 -0.7822 -0.6300 -0.6236 -0.2292 -0.2221 0.0820 0.0853 0.1781 0.1837 0.4550 0.4605 0.7264 0.7276 0.9326 0.9366 1.1941 1.2007 1.3133 1.3154 1.4537 1.4568 1.9069 1.9164 2.2673 2.2749 9.7807 9.7883 10.2756 10.2837 10.7249 10.7257 10.9461 10.9479 11.0392 11.0448 11.3542 11.3599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4737-0.2255 ( 5928 PWs) bands (ev): -17.4781 -17.4778 -16.6682 -16.6680 -16.4230 -16.4215 -15.8669 -15.8663 -15.4454 -15.4415 -15.4188 -15.4171 -15.2881 -15.2866 -15.1253 -15.1234 -6.3906 -6.3901 -5.2379 -5.2364 -4.9771 -4.9756 -4.0107 -4.0073 -3.6280 -3.6245 -3.2473 -3.2463 -2.8867 -2.8852 -2.4640 -2.4626 -2.1612 -2.1584 -1.5447 -1.5399 -0.7894 -0.7879 -0.6923 -0.6878 -0.5261 -0.5245 -0.2731 -0.2666 0.0107 0.0130 0.3115 0.3131 0.4366 0.4418 0.6474 0.6509 0.8662 0.8696 1.1356 1.1378 1.2406 1.2440 1.5324 1.5358 1.9242 1.9320 2.2720 2.2785 9.5617 9.5652 9.8951 9.9000 10.8671 10.8683 10.9591 10.9630 11.4803 11.4828 11.5302 11.5352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2322-0.0027 ( 5909 PWs) bands (ev): -17.6777 -17.6775 -16.5507 -16.5499 -16.1162 -16.1140 -15.7458 -15.7441 -15.6400 -15.6368 -15.4369 -15.4339 -15.3241 -15.3215 -15.1971 -15.1960 -6.2545 -6.2539 -5.9508 -5.9483 -4.8856 -4.8836 -3.8092 -3.8062 -3.3854 -3.3807 -3.2581 -3.2569 -2.7874 -2.7856 -2.5773 -2.5748 -2.2763 -2.2736 -1.4012 -1.3987 -0.9273 -0.9243 -0.6136 -0.6091 -0.2398 -0.2343 -0.1477 -0.1425 -0.0431 -0.0401 0.1189 0.1246 0.2876 0.2889 0.5850 0.5870 0.9347 0.9360 1.1764 1.1810 1.3259 1.3304 1.6916 1.6964 1.9464 1.9536 2.3097 2.3144 8.4138 8.4141 10.6077 10.6123 10.7247 10.7297 10.9898 10.9925 11.4632 11.4657 11.8112 11.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2322 0.2168 ( 5914 PWs) bands (ev): -17.5882 -17.5880 -16.6504 -16.6501 -16.2839 -16.2826 -15.8206 -15.8195 -15.4967 -15.4940 -15.4268 -15.4241 -15.2685 -15.2667 -15.1363 -15.1340 -6.5273 -6.5267 -5.7428 -5.7413 -4.7184 -4.7170 -3.8462 -3.8444 -3.4560 -3.4544 -3.1932 -3.1915 -2.9392 -2.9368 -2.4659 -2.4643 -2.1814 -2.1783 -1.4170 -1.4155 -0.9959 -0.9933 -0.6673 -0.6642 -0.4477 -0.4465 -0.1955 -0.1893 -0.0514 -0.0458 0.2033 0.2063 0.4469 0.4535 0.6577 0.6631 0.9200 0.9243 1.2020 1.2117 1.3077 1.3113 1.6360 1.6416 1.9678 1.9765 2.2665 2.2731 8.7659 8.7668 10.4188 10.4213 10.6152 10.6194 10.9942 10.9981 11.4781 11.4856 11.6137 11.6171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2322-0.4419 ( 5923 PWs) bands (ev): -17.4568 -17.4565 -16.8445 -16.8436 -16.3470 -16.3457 -15.8274 -15.8260 -15.4971 -15.4952 -15.4197 -15.4168 -15.2364 -15.2341 -15.0268 -15.0232 -6.6916 -6.6905 -5.6727 -5.6704 -4.3462 -4.3421 -4.1476 -4.1468 -3.3639 -3.3616 -3.1904 -3.1901 -3.0087 -3.0066 -2.5165 -2.5130 -2.0329 -2.0295 -1.4298 -1.4290 -1.0617 -1.0610 -0.6621 -0.6611 -0.6201 -0.6170 -0.2601 -0.2523 -0.0734 -0.0646 0.3266 0.3313 0.4938 0.4976 0.8535 0.8556 0.8788 0.8841 1.2045 1.2089 1.3488 1.3513 1.4473 1.4553 1.9616 1.9713 2.2662 2.2745 9.5406 9.5436 9.7707 9.7733 10.4912 10.4987 10.9821 10.9853 11.3353 11.3420 11.6436 11.6472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2322-0.2223 ( 5922 PWs) bands (ev): -17.5870 -17.5868 -16.6517 -16.6515 -16.2873 -16.2861 -15.8152 -15.8140 -15.4992 -15.4964 -15.4311 -15.4278 -15.2746 -15.2727 -15.1250 -15.1227 -6.5303 -6.5296 -5.7553 -5.7538 -4.6964 -4.6950 -3.8402 -3.8384 -3.4680 -3.4665 -3.1873 -3.1853 -2.9479 -2.9452 -2.4765 -2.4750 -2.1779 -2.1747 -1.4271 -1.4251 -0.9966 -0.9943 -0.6379 -0.6342 -0.4579 -0.4567 -0.1910 -0.1844 -0.0314 -0.0246 0.2180 0.2218 0.4393 0.4462 0.6565 0.6604 0.9265 0.9307 1.1929 1.2025 1.3015 1.3047 1.6077 1.6133 1.9563 1.9645 2.2775 2.2836 8.7868 8.7875 10.4065 10.4094 10.5796 10.5853 11.0396 11.0426 11.4387 11.4465 11.6410 11.6442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0188 0.0007 ( 5909 PWs) bands (ev): -17.6033 -17.6032 -16.6702 -16.6700 -16.0963 -16.0956 -15.8424 -15.8413 -15.5874 -15.5854 -15.4355 -15.4338 -15.3227 -15.3209 -15.1247 -15.1242 -6.5242 -6.5235 -5.7417 -5.7390 -5.0856 -5.0838 -3.4485 -3.4453 -3.3026 -3.2991 -3.1074 -3.1029 -2.8145 -2.8121 -2.6358 -2.6351 -2.4143 -2.4127 -1.4136 -1.4096 -0.8568 -0.8518 -0.7085 -0.7048 -0.3459 -0.3443 -0.1594 -0.1545 -0.0328 -0.0264 0.0415 0.0455 0.3163 0.3177 0.7387 0.7467 0.9280 0.9346 1.1221 1.1249 1.2509 1.2537 1.7823 1.7831 2.0905 2.0956 2.2665 2.2708 8.9080 8.9083 10.1507 10.1521 10.7713 10.7733 11.3512 11.3549 11.4413 11.4500 11.5884 11.5918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0188 0.2203 ( 5906 PWs) bands (ev): -17.5199 -17.5196 -16.6852 -16.6845 -16.3514 -16.3504 -15.7930 -15.7925 -15.6352 -15.6319 -15.3744 -15.3721 -15.2875 -15.2847 -15.0261 -15.0250 -6.5481 -6.5471 -5.7241 -5.7230 -5.0100 -5.0091 -3.6487 -3.6450 -3.3837 -3.3813 -3.1806 -3.1792 -2.7209 -2.7193 -2.5200 -2.5172 -2.2782 -2.2760 -1.5274 -1.5245 -0.9845 -0.9815 -0.5782 -0.5762 -0.4548 -0.4520 -0.1823 -0.1796 0.0751 0.0782 0.1977 0.2044 0.4517 0.4539 0.7169 0.7225 0.9539 0.9603 1.0638 1.0686 1.2210 1.2238 1.6883 1.6908 2.0386 2.0423 2.2610 2.2649 9.1689 9.1708 10.1217 10.1251 10.6720 10.6764 10.7921 10.7949 11.1307 11.1340 11.3749 11.3780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0188-0.4385 ( 5896 PWs) bands (ev): -17.4054 -17.4051 -16.7616 -16.7603 -16.5025 -16.5017 -15.7810 -15.7806 -15.6752 -15.6736 -15.3501 -15.3481 -15.2594 -15.2583 -14.9236 -14.9224 -6.5728 -6.5722 -5.7131 -5.7118 -4.8925 -4.8902 -3.9181 -3.9163 -3.3915 -3.3911 -3.1599 -3.1591 -2.7203 -2.7186 -2.4529 -2.4507 -2.1330 -2.1321 -1.6131 -1.6114 -1.1221 -1.1211 -0.4857 -0.4849 -0.4748 -0.4715 -0.2456 -0.2452 0.1220 0.1256 0.5316 0.5346 0.5744 0.5796 0.6421 0.6437 0.9242 0.9260 1.0978 1.1020 1.1859 1.1867 1.4439 1.4473 1.9919 1.9951 2.2963 2.2997 9.6413 9.6445 9.9568 9.9593 10.2513 10.2569 10.7005 10.7073 11.0538 11.0563 11.1474 11.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0188-0.2189 ( 5898 PWs) bands (ev): -17.5206 -17.5203 -16.6818 -16.6811 -16.3531 -16.3521 -15.7942 -15.7937 -15.6356 -15.6322 -15.3756 -15.3729 -15.2884 -15.2855 -15.0234 -15.0224 -6.5493 -6.5482 -5.7299 -5.7288 -4.9995 -4.9986 -3.6350 -3.6314 -3.3862 -3.3838 -3.1900 -3.1887 -2.7210 -2.7192 -2.5246 -2.5220 -2.2839 -2.2816 -1.5337 -1.5315 -0.9813 -0.9783 -0.5865 -0.5844 -0.4500 -0.4477 -0.1957 -0.1927 0.1137 0.1162 0.2042 0.2126 0.4216 0.4235 0.7448 0.7507 0.9622 0.9668 1.0596 1.0651 1.2065 1.2093 1.6731 1.6758 2.0426 2.0470 2.2655 2.2697 9.1675 9.1692 10.1281 10.1314 10.6557 10.6604 10.7837 10.7889 11.1079 11.1103 11.4323 11.4359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2604 0.0038 ( 5913 PWs) bands (ev): -17.5193 -17.5189 -16.6711 -16.6702 -16.1829 -16.1806 -15.9369 -15.9360 -15.5519 -15.5492 -15.4116 -15.4086 -15.3214 -15.3198 -15.1379 -15.1374 -6.2744 -6.2728 -5.4878 -5.4857 -5.1487 -5.1470 -3.8058 -3.8027 -3.5593 -3.5570 -2.9213 -2.9140 -2.7397 -2.7348 -2.6198 -2.6167 -2.4290 -2.4264 -1.4282 -1.4230 -0.8260 -0.8205 -0.7729 -0.7685 -0.4786 -0.4721 -0.2010 -0.1949 -0.0115 -0.0078 0.1647 0.1678 0.3885 0.3988 0.6121 0.6162 0.8763 0.8795 1.1215 1.1266 1.2328 1.2384 1.7674 1.7679 2.0244 2.0296 2.2482 2.2535 9.3139 9.3148 10.3364 10.3376 10.9837 10.9865 11.1663 11.1710 11.4039 11.4094 11.5023 11.5047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2604 0.2234 ( 5921 PWs) bands (ev): -17.4310 -17.4304 -16.6717 -16.6703 -16.3626 -16.3610 -16.0482 -16.0459 -15.5011 -15.4983 -15.3907 -15.3884 -15.2890 -15.2864 -15.0287 -15.0281 -6.2201 -6.2183 -5.6304 -5.6285 -5.0098 -5.0078 -3.9205 -3.9174 -3.5052 -3.5033 -3.1783 -3.1752 -2.7641 -2.7627 -2.4212 -2.4180 -2.2384 -2.2357 -1.5831 -1.5789 -0.9496 -0.9476 -0.6460 -0.6443 -0.5082 -0.5015 -0.2915 -0.2845 0.1250 0.1276 0.2191 0.2223 0.4772 0.4825 0.6500 0.6513 0.8711 0.8744 1.1164 1.1194 1.2190 1.2254 1.7008 1.7028 1.9584 1.9630 2.2689 2.2739 9.5367 9.5382 10.2454 10.2498 10.7950 10.8006 10.9152 10.9195 11.2200 11.2244 11.4934 11.4963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2604-0.4354 ( 5899 PWs) bands (ev): -17.3088 -17.3078 -16.7216 -16.7200 -16.5259 -16.5250 -16.0855 -16.0827 -15.5097 -15.5073 -15.3718 -15.3700 -15.2701 -15.2686 -14.9190 -14.9180 -6.1177 -6.1163 -5.8028 -5.8013 -4.8388 -4.8368 -4.0961 -4.0925 -3.4546 -3.4537 -3.3006 -3.2976 -2.7351 -2.7334 -2.3703 -2.3665 -2.0702 -2.0665 -1.6903 -1.6867 -1.1162 -1.1132 -0.5978 -0.5923 -0.4459 -0.4446 -0.3806 -0.3733 0.1446 0.1467 0.3617 0.3675 0.4789 0.4832 0.7817 0.7851 0.8455 0.8474 1.1823 1.1856 1.2174 1.2220 1.5475 1.5522 1.8871 1.8930 2.3130 2.3172 9.8622 9.8672 10.0644 10.0673 10.5549 10.5574 10.8562 10.8572 11.1182 11.1274 11.3272 11.3307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2604-0.2158 ( 5903 PWs) bands (ev): -17.4337 -17.4331 -16.6688 -16.6674 -16.3551 -16.3535 -16.0531 -16.0508 -15.5017 -15.4988 -15.3912 -15.3889 -15.2929 -15.2904 -15.0273 -15.0267 -6.2127 -6.2109 -5.6400 -5.6380 -4.9999 -4.9978 -3.9204 -3.9173 -3.5061 -3.5043 -3.1765 -3.1734 -2.7547 -2.7530 -2.4286 -2.4254 -2.2449 -2.2422 -1.5926 -1.5887 -0.9472 -0.9451 -0.6370 -0.6346 -0.5499 -0.5425 -0.2921 -0.2853 0.1325 0.1349 0.2156 0.2201 0.4649 0.4693 0.6834 0.6851 0.8676 0.8694 1.1235 1.1267 1.2302 1.2372 1.6966 1.6986 1.9576 1.9622 2.2781 2.2830 9.5293 9.5306 10.2480 10.2525 10.7617 10.7656 10.9742 10.9788 11.2194 11.2228 11.4485 11.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4643-0.0055 ( 5911 PWs) bands (ev): -17.3873 -17.3871 -16.7957 -16.7954 -16.2226 -16.2218 -15.9286 -15.9272 -15.5711 -15.5693 -15.4044 -15.4038 -15.2996 -15.2977 -15.1670 -15.1667 -5.9560 -5.9546 -5.5686 -5.5675 -4.7173 -4.7155 -4.3495 -4.3451 -3.6762 -3.6741 -2.8126 -2.8072 -2.7032 -2.6984 -2.6587 -2.6572 -2.3262 -2.3257 -1.4779 -1.4733 -0.9598 -0.9537 -0.8762 -0.8726 -0.5006 -0.4989 -0.0865 -0.0836 -0.0554 -0.0527 0.1428 0.1457 0.4338 0.4345 0.6786 0.6856 0.8361 0.8373 0.9566 0.9600 1.2842 1.2875 1.7116 1.7128 1.9905 1.9954 2.2202 2.2251 10.0733 10.0780 10.1136 10.1152 10.7401 10.7493 11.1514 11.1519 11.3347 11.3368 11.4902 11.4927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4643 0.2141 ( 5913 PWs) bands (ev): -17.2870 -17.2865 -16.7881 -16.7875 -16.3270 -16.3249 -16.1695 -16.1676 -15.4563 -15.4554 -15.4242 -15.4225 -15.2752 -15.2733 -15.0408 -15.0399 -5.9797 -5.9783 -5.4239 -5.4215 -4.8067 -4.8044 -4.4480 -4.4450 -3.5674 -3.5651 -3.1548 -3.1537 -2.7196 -2.7184 -2.3585 -2.3566 -2.1753 -2.1736 -1.6607 -1.6572 -1.0828 -1.0810 -0.7246 -0.7214 -0.4565 -0.4522 -0.4003 -0.3979 0.0736 0.0749 0.2621 0.2641 0.3861 0.3889 0.7286 0.7319 0.8757 0.8793 1.0882 1.0909 1.2756 1.2775 1.6320 1.6341 1.9262 1.9305 2.2655 2.2696 10.0286 10.0324 10.3152 10.3182 10.7449 10.7508 11.0283 11.0307 11.2458 11.2523 11.3752 11.3800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4643-0.4447 ( 5924 PWs) bands (ev): -17.1272 -17.1264 -16.7934 -16.7930 -16.5837 -16.5819 -16.2035 -16.2024 -15.4415 -15.4408 -15.4286 -15.4271 -15.2624 -15.2613 -14.9171 -14.9159 -5.9921 -5.9914 -5.2669 -5.2661 -4.7756 -4.7743 -4.6941 -4.6917 -3.4686 -3.4684 -3.2870 -3.2859 -2.7050 -2.7041 -2.3354 -2.3340 -1.9619 -1.9584 -1.7849 -1.7804 -1.2080 -1.2070 -0.7222 -0.7170 -0.5354 -0.5275 -0.3600 -0.3587 0.0643 0.0659 0.3293 0.3328 0.3751 0.3787 0.7488 0.7491 0.9925 0.9939 1.2716 1.2732 1.2878 1.2915 1.4533 1.4563 1.8269 1.8308 2.3221 2.3253 10.0091 10.0123 10.5065 10.5075 10.8077 10.8132 10.9468 10.9493 11.1227 11.1257 11.1982 11.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4643-0.2251 ( 5921 PWs) bands (ev): -17.2878 -17.2873 -16.7859 -16.7854 -16.3329 -16.3308 -16.1631 -16.1610 -15.4587 -15.4572 -15.4252 -15.4235 -15.2777 -15.2757 -15.0372 -15.0364 -5.9829 -5.9815 -5.4216 -5.4193 -4.7994 -4.7972 -4.4528 -4.4497 -3.5687 -3.5664 -3.1473 -3.1461 -2.7179 -2.7166 -2.3704 -2.3688 -2.1756 -2.1741 -1.6736 -1.6701 -1.0738 -1.0720 -0.6847 -0.6817 -0.5240 -0.5194 -0.3671 -0.3640 0.0633 0.0648 0.2565 0.2585 0.4044 0.4080 0.7288 0.7317 0.8828 0.8852 1.0890 1.0902 1.2747 1.2767 1.6218 1.6240 1.9241 1.9284 2.2703 2.2743 10.0493 10.0530 10.3033 10.3061 10.7001 10.7057 11.0852 11.0880 11.2921 11.2968 11.3827 11.3865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2227-0.0024 ( 5910 PWs) bands (ev): -17.5036 -17.5035 -16.7410 -16.7406 -16.1410 -16.1381 -15.8820 -15.8810 -15.5866 -15.5820 -15.4219 -15.4183 -15.3017 -15.2986 -15.1553 -15.1545 -6.2195 -6.2186 -5.8180 -5.8158 -4.8897 -4.8873 -3.7442 -3.7401 -3.4915 -3.4875 -2.9446 -2.9415 -2.7784 -2.7753 -2.6816 -2.6791 -2.3073 -2.3044 -1.4339 -1.4308 -0.9686 -0.9610 -0.8175 -0.8145 -0.3401 -0.3350 -0.1973 -0.1942 -0.0231 -0.0213 0.0738 0.0786 0.3604 0.3675 0.8015 0.8099 0.8450 0.8518 0.9887 0.9901 1.2803 1.2828 1.7423 1.7437 2.0393 2.0443 2.2344 2.2384 9.2957 9.2959 10.2743 10.2764 10.8358 10.8377 11.2101 11.2145 11.3542 11.3574 11.5986 11.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2227 0.2172 ( 5900 PWs) bands (ev): -17.4147 -17.4143 -16.7459 -16.7456 -16.3238 -16.3229 -16.0077 -16.0062 -15.5034 -15.5008 -15.4106 -15.4070 -15.2762 -15.2731 -15.0385 -15.0372 -6.3154 -6.3137 -5.6392 -5.6377 -4.8899 -4.8887 -3.9477 -3.9448 -3.4381 -3.4350 -3.1415 -3.1393 -2.7906 -2.7893 -2.3955 -2.3931 -2.2273 -2.2256 -1.5738 -1.5724 -1.0827 -1.0771 -0.6724 -0.6692 -0.4595 -0.4554 -0.2382 -0.2337 -0.0213 -0.0185 0.2076 0.2125 0.5133 0.5156 0.7219 0.7278 0.8901 0.8960 1.0390 1.0433 1.2886 1.2936 1.6548 1.6578 1.9778 1.9813 2.2569 2.2597 9.4928 9.4953 10.2755 10.2771 10.8134 10.8167 10.9037 10.9070 11.0813 11.0892 11.4928 11.4959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2227-0.4416 ( 5898 PWs) bands (ev): -17.2829 -17.2825 -16.7921 -16.7914 -16.5185 -16.5180 -16.0329 -16.0311 -15.5128 -15.5115 -15.3917 -15.3888 -15.2554 -15.2538 -14.9214 -14.9198 -6.3895 -6.3880 -5.4672 -5.4658 -4.8591 -4.8576 -4.2094 -4.2086 -3.3903 -3.3892 -3.1791 -3.1760 -2.7858 -2.7844 -2.3675 -2.3671 -2.0465 -2.0439 -1.6742 -1.6736 -1.2004 -1.1964 -0.6029 -0.5992 -0.5166 -0.5131 -0.2779 -0.2739 0.0216 0.0251 0.4191 0.4233 0.4645 0.4688 0.8401 0.8434 0.8553 0.8573 1.2002 1.2056 1.2743 1.2770 1.3956 1.3970 1.9076 1.9115 2.3047 2.3068 9.8729 9.8759 10.1924 10.1978 10.4510 10.4585 10.7855 10.7902 11.1394 11.1415 11.2390 11.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2227-0.2220 ( 5913 PWs) bands (ev): -17.4133 -17.4129 -16.7441 -16.7437 -16.3352 -16.3342 -15.9998 -15.9982 -15.5066 -15.5039 -15.4115 -15.4078 -15.2763 -15.2731 -15.0336 -15.0324 -6.3237 -6.3220 -5.6402 -5.6386 -4.8808 -4.8796 -3.9417 -3.9386 -3.4417 -3.4388 -3.1411 -3.1386 -2.7969 -2.7956 -2.4045 -2.4023 -2.2267 -2.2248 -1.5840 -1.5830 -1.0744 -1.0691 -0.6418 -0.6381 -0.4604 -0.4552 -0.2401 -0.2353 -0.0088 -0.0058 0.2073 0.2121 0.5080 0.5107 0.7529 0.7567 0.9061 0.9130 0.9930 0.9978 1.2782 1.2827 1.6305 1.6336 1.9828 1.9869 2.2567 2.2597 9.5129 9.5152 10.2520 10.2536 10.7384 10.7429 10.9785 10.9815 11.1424 11.1477 11.4847 11.4877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.5986 ev ! total energy = -306.07687913 Ry Harris-Foulkes estimate = -306.07687913 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -192.93506380 Ry hartree contribution = 129.90042023 Ry xc contribution = -86.12268167 Ry ewald contribution = -156.91955388 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file SiO2.save init_run : 9.67s CPU 5.07s WALL ( 1 calls) electrons : 449.62s CPU 242.09s WALL ( 1 calls) Called by init_run: wfcinit : 8.45s CPU 4.37s WALL ( 1 calls) potinit : 0.31s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 381.92s CPU 206.11s WALL ( 19 calls) sum_band : 61.61s CPU 32.51s WALL ( 19 calls) v_of_rho : 0.22s CPU 0.11s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.21s CPU 0.10s WALL ( 20 calls) newd : 5.75s CPU 3.27s WALL ( 20 calls) mix_rho : 0.19s CPU 0.10s WALL ( 19 calls) Called by c_bands: init_us_2 : 1.46s CPU 0.77s WALL ( 1638 calls) cegterg : 367.03s CPU 198.50s WALL ( 798 calls) Called by sum_band: sum_band:bec : 14.08s CPU 7.15s WALL ( 798 calls) addusdens : 1.97s CPU 1.27s WALL ( 19 calls) Called by *egterg: h_psi : 225.55s CPU 120.15s WALL ( 3049 calls) s_psi : 24.28s CPU 12.51s WALL ( 3049 calls) g_psi : 0.44s CPU 0.22s WALL ( 2209 calls) cdiaghg : 81.10s CPU 46.36s WALL ( 3007 calls) cegterg:over : 16.51s CPU 8.79s WALL ( 2209 calls) cegterg:upda : 11.19s CPU 6.01s WALL ( 2209 calls) cegterg:last : 3.47s CPU 2.08s WALL ( 798 calls) cdiaghg:chol : 4.75s CPU 2.66s WALL ( 3007 calls) cdiaghg:inve : 2.95s CPU 1.69s WALL ( 3007 calls) cdiaghg:para : 5.03s CPU 3.08s WALL ( 6014 calls) Called by h_psi: h_psi:vloc : 174.89s CPU 93.81s WALL ( 3049 calls) h_psi:vnl : 49.94s CPU 25.98s WALL ( 3049 calls) add_vuspsi : 28.94s CPU 14.95s WALL ( 3049 calls) General routines calbec : 28.83s CPU 15.05s WALL ( 3847 calls) fft : 0.58s CPU 0.31s WALL ( 604 calls) ffts : 0.13s CPU 0.06s WALL ( 156 calls) fftw : 196.13s CPU 105.01s WALL ( 778716 calls) interpolate : 0.23s CPU 0.12s WALL ( 156 calls) Parallel routines fft_scatter : 97.11s CPU 52.02s WALL ( 779476 calls) PWSCF : 7m44.15s CPU 4m13.64s WALL This run was terminated on: 4:29: 8 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=