Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:25: 0 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 84 48 13 3674 1609 244 Max 85 49 14 3677 1638 250 Sum 3037 1755 503 132319 58441 8943 bravais-lattice index = 14 lattice parameter (alat) = 9.1561 a.u. unit-cell volume = 1343.8259 (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)= 9.156100 celldm(2)= 1.441674 celldm(3)= 1.449620 celldm(4)= -0.403721 celldm(5)= -0.208748 celldm(6)= -0.230033 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.331632 1.403013 0.000000 ) a(3) = ( -0.302606 -0.672896 1.247814 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.236372 0.369974 ) b(2) = ( 0.000000 0.712752 0.384359 ) b(3) = ( 0.000000 0.000000 0.801402 ) 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 0.2003504), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4007008), wk = 0.0125000 k( 4) = ( 0.0000000 0.1781880 0.0960897), wk = 0.0250000 k( 5) = ( 0.0000000 0.1781880 0.2964401), wk = 0.0250000 k( 6) = ( 0.0000000 0.1781880 -0.3046111), wk = 0.0250000 k( 7) = ( 0.0000000 0.1781880 -0.1042607), wk = 0.0250000 k( 8) = ( 0.0000000 -0.3563760 -0.1921794), wk = 0.0125000 k( 9) = ( 0.0000000 -0.3563760 0.0081710), wk = 0.0250000 k( 10) = ( 0.0000000 -0.3563760 -0.5928802), wk = 0.0125000 k( 11) = ( 0.2000000 0.0472743 0.0739949), wk = 0.0250000 k( 12) = ( 0.2000000 0.0472743 0.2743453), wk = 0.0250000 k( 13) = ( 0.2000000 0.0472743 -0.3267059), wk = 0.0250000 k( 14) = ( 0.2000000 0.0472743 -0.1263555), wk = 0.0250000 k( 15) = ( 0.2000000 0.2254623 0.1700846), wk = 0.0250000 k( 16) = ( 0.2000000 0.2254623 0.3704350), wk = 0.0250000 k( 17) = ( 0.2000000 0.2254623 -0.2306163), wk = 0.0250000 k( 18) = ( 0.2000000 0.2254623 -0.0302658), wk = 0.0250000 k( 19) = ( 0.2000000 -0.3091017 -0.1181845), wk = 0.0250000 k( 20) = ( 0.2000000 -0.3091017 0.0821659), wk = 0.0250000 k( 21) = ( 0.2000000 -0.3091017 -0.5188853), wk = 0.0250000 k( 22) = ( 0.2000000 -0.3091017 -0.3185349), wk = 0.0250000 k( 23) = ( 0.2000000 -0.1309137 -0.0220948), wk = 0.0250000 k( 24) = ( 0.2000000 -0.1309137 0.1782556), wk = 0.0250000 k( 25) = ( 0.2000000 -0.1309137 -0.4227956), wk = 0.0250000 k( 26) = ( 0.2000000 -0.1309137 -0.2224452), wk = 0.0250000 k( 27) = ( 0.4000000 0.0945486 0.1479897), wk = 0.0250000 k( 28) = ( 0.4000000 0.0945486 0.3483401), wk = 0.0250000 k( 29) = ( 0.4000000 0.0945486 -0.2527111), wk = 0.0250000 k( 30) = ( 0.4000000 0.0945486 -0.0523607), wk = 0.0250000 k( 31) = ( 0.4000000 0.2727366 0.2440794), wk = 0.0250000 k( 32) = ( 0.4000000 0.2727366 0.4444298), wk = 0.0250000 k( 33) = ( 0.4000000 0.2727366 -0.1566214), wk = 0.0250000 k( 34) = ( 0.4000000 0.2727366 0.0437290), wk = 0.0250000 k( 35) = ( 0.4000000 -0.2618273 -0.0441897), wk = 0.0250000 k( 36) = ( 0.4000000 -0.2618273 0.1561608), wk = 0.0250000 k( 37) = ( 0.4000000 -0.2618273 -0.4448905), wk = 0.0250000 k( 38) = ( 0.4000000 -0.2618273 -0.2445401), wk = 0.0250000 k( 39) = ( 0.4000000 -0.0836394 0.0519000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.0836394 0.2522505), wk = 0.0250000 k( 41) = ( 0.4000000 -0.0836394 -0.3488008), wk = 0.0250000 k( 42) = ( 0.4000000 -0.0836394 -0.1484504), 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: 132319 G-vectors FFT dimensions: ( 54, 75, 80) Smooth grid: 58441 G-vectors FFT dimensions: ( 40, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 418, 76) NL pseudopotentials 0.79 Mb ( 209, 248) Each V/rho on FFT grid 0.19 Mb ( 12150) Each G-vector array 0.03 Mb ( 3675) G-vector shells 0.03 Mb ( 3611) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.94 Mb ( 418, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 1.48 Mb ( 12150, 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 7.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 24.2 secs total energy = -304.84870754 Ry Harris-Foulkes estimate = -307.09049933 Ry estimated scf accuracy < 3.16532450 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 3.3 total cpu time spent up to now is 41.1 secs total energy = -305.71050398 Ry Harris-Foulkes estimate = -306.94406641 Ry estimated scf accuracy < 2.46889357 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 1.0 total cpu time spent up to now is 50.8 secs total energy = -305.67241539 Ry Harris-Foulkes estimate = -305.90581646 Ry estimated scf accuracy < 0.35890403 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 3.9 total cpu time spent up to now is 69.7 secs total energy = -306.24016720 Ry Harris-Foulkes estimate = -306.48703633 Ry estimated scf accuracy < 0.90011543 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 80.7 secs total energy = -306.12510537 Ry Harris-Foulkes estimate = -306.25683176 Ry estimated scf accuracy < 0.43277339 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 94.0 secs total energy = -306.21455110 Ry Harris-Foulkes estimate = -306.21248029 Ry estimated scf accuracy < 0.01709337 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 8.1 total cpu time spent up to now is 114.0 secs total energy = -306.21441329 Ry Harris-Foulkes estimate = -306.21737270 Ry estimated scf accuracy < 0.02254268 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 125.0 secs total energy = -306.21078630 Ry Harris-Foulkes estimate = -306.21461146 Ry estimated scf accuracy < 0.01568626 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 1.6 total cpu time spent up to now is 136.5 secs total energy = -306.21024964 Ry Harris-Foulkes estimate = -306.21173911 Ry estimated scf accuracy < 0.00510320 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-06, avg # of iterations = 3.6 total cpu time spent up to now is 150.5 secs total energy = -306.21088410 Ry Harris-Foulkes estimate = -306.21112125 Ry estimated scf accuracy < 0.00075963 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 5.5 total cpu time spent up to now is 170.2 secs total energy = -306.21122533 Ry Harris-Foulkes estimate = -306.21122806 Ry estimated scf accuracy < 0.00002528 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-08, avg # of iterations = 4.0 total cpu time spent up to now is 185.0 secs total energy = -306.21123274 Ry Harris-Foulkes estimate = -306.21123580 Ry estimated scf accuracy < 0.00001332 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 195.9 secs total energy = -306.21123053 Ry Harris-Foulkes estimate = -306.21123304 Ry estimated scf accuracy < 0.00000700 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.8 total cpu time spent up to now is 208.1 secs total energy = -306.21123109 Ry Harris-Foulkes estimate = -306.21123129 Ry estimated scf accuracy < 0.00000139 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 3.0 total cpu time spent up to now is 223.6 secs total energy = -306.21123114 Ry Harris-Foulkes estimate = -306.21123152 Ry estimated scf accuracy < 0.00000094 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 234.5 secs total energy = -306.21123115 Ry Harris-Foulkes estimate = -306.21123119 Ry estimated scf accuracy < 0.00000014 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 250.8 secs total energy = -306.21123120 Ry Harris-Foulkes estimate = -306.21123120 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-11, avg # of iterations = 2.3 total cpu time spent up to now is 263.1 secs total energy = -306.21123119 Ry Harris-Foulkes estimate = -306.21123120 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-11, avg # of iterations = 1.1 total cpu time spent up to now is 274.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7295 PWs) bands (ev): -19.4380 -19.4380 -18.4586 -18.4586 -18.0428 -18.0428 -17.9057 -17.9057 -17.3754 -17.3754 -17.3361 -17.3361 -17.2159 -17.2159 -17.1547 -17.1547 -8.2217 -8.2217 -8.0430 -8.0430 -7.0378 -7.0378 -5.6042 -5.6042 -5.3524 -5.3524 -5.0181 -5.0181 -4.9159 -4.9159 -4.6134 -4.6134 -3.7237 -3.7237 -2.8882 -2.8882 -2.6311 -2.6311 -2.5661 -2.5661 -1.9996 -1.9996 -1.9350 -1.9350 -1.8917 -1.8917 -1.7765 -1.7765 -1.6376 -1.6376 -1.5119 -1.5119 -1.0486 -1.0486 -0.9110 -0.9110 -0.6536 -0.6536 -0.5306 -0.5306 -0.4760 -0.4760 -0.0581 -0.0581 5.6605 5.6605 8.6422 8.6422 8.9985 8.9985 9.1080 9.1080 9.3227 9.3227 9.5758 9.5759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2004 ( 7292 PWs) bands (ev): -19.3617 -19.3616 -18.7073 -18.7067 -17.9148 -17.9139 -17.8448 -17.8426 -17.3822 -17.3804 -17.3321 -17.3310 -17.2132 -17.2114 -17.1633 -17.1619 -8.3972 -8.3965 -8.1725 -8.1717 -6.5793 -6.5778 -5.6107 -5.6070 -5.3694 -5.3663 -5.0614 -5.0597 -4.9229 -4.9214 -4.6335 -4.6319 -3.7062 -3.7056 -2.8683 -2.8661 -2.6626 -2.6599 -2.5280 -2.5240 -2.1157 -2.1128 -2.0355 -2.0312 -1.9001 -1.8888 -1.8062 -1.7969 -1.6280 -1.6249 -1.4683 -1.4648 -1.0167 -1.0148 -0.9800 -0.9758 -0.7628 -0.7588 -0.5489 -0.5469 -0.3484 -0.3422 -0.0509 -0.0477 6.0915 6.0920 8.2525 8.2538 8.7326 8.7346 9.0557 9.0581 9.2276 9.2334 9.6477 9.6502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4007 ( 7308 PWs) bands (ev): -19.2262 -19.2262 -18.9469 -18.9469 -17.9198 -17.9198 -17.7096 -17.7096 -17.3906 -17.3906 -17.3284 -17.3284 -17.2078 -17.2078 -17.1724 -17.1724 -8.5754 -8.5754 -8.2068 -8.2068 -6.1076 -6.1076 -5.6233 -5.6233 -5.3760 -5.3760 -5.2584 -5.2584 -4.9149 -4.9149 -4.6078 -4.6078 -3.6860 -3.6860 -2.8318 -2.8318 -2.7128 -2.7128 -2.4654 -2.4654 -2.2549 -2.2549 -2.0427 -2.0427 -1.9883 -1.9883 -1.8432 -1.8432 -1.5306 -1.5306 -1.4468 -1.4468 -1.0969 -1.0969 -0.9892 -0.9892 -0.7951 -0.7951 -0.5598 -0.5598 -0.2621 -0.2621 -0.0421 -0.0421 7.0262 7.0262 7.2747 7.2747 8.6631 8.6631 8.9308 8.9308 9.1901 9.1901 9.5755 9.5755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782 0.0961 ( 7292 PWs) bands (ev): -19.3727 -19.3727 -18.6570 -18.6564 -18.0755 -18.0738 -17.7086 -17.7074 -17.3943 -17.3934 -17.3291 -17.3275 -17.2262 -17.2241 -17.1551 -17.1539 -8.6492 -8.6486 -7.7685 -7.7666 -6.7491 -6.7460 -5.6217 -5.6185 -5.3671 -5.3655 -5.0562 -5.0541 -4.8857 -4.8843 -4.6755 -4.6736 -3.7141 -3.7137 -2.8621 -2.8601 -2.6131 -2.6120 -2.5050 -2.5034 -2.1509 -2.1445 -2.0374 -2.0326 -1.9749 -1.9683 -1.7761 -1.7708 -1.6144 -1.6127 -1.4381 -1.4345 -1.0961 -1.0911 -0.9415 -0.9407 -0.7367 -0.7360 -0.5004 -0.4989 -0.3633 -0.3572 -0.0605 -0.0572 6.0657 6.0659 8.3255 8.3285 8.7021 8.7025 9.1735 9.1775 9.4279 9.4346 9.6940 9.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782 0.2964 ( 7300 PWs) bands (ev): -19.2538 -19.2536 -18.8952 -18.8946 -18.0175 -18.0164 -17.6146 -17.6115 -17.4122 -17.4105 -17.3244 -17.3235 -17.2276 -17.2246 -17.1627 -17.1596 -8.7535 -8.7525 -7.9426 -7.9415 -6.1760 -6.1741 -5.7577 -5.7572 -5.3787 -5.3775 -5.1172 -5.1139 -4.9111 -4.9080 -4.6672 -4.6642 -3.6932 -3.6924 -2.7993 -2.7964 -2.7136 -2.7095 -2.4822 -2.4793 -2.2456 -2.2408 -2.0942 -2.0910 -1.9641 -1.9509 -1.8020 -1.7913 -1.5739 -1.5644 -1.4256 -1.4215 -1.1838 -1.1790 -0.9519 -0.9471 -0.7774 -0.7755 -0.5125 -0.5093 -0.2824 -0.2812 -0.0479 -0.0464 6.7671 6.7682 7.8552 7.8576 8.1432 8.1448 9.1048 9.1077 9.4278 9.4337 9.7130 9.7175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782-0.3046 ( 7293 PWs) bands (ev): -19.2484 -19.2482 -18.9017 -18.9012 -18.0225 -18.0214 -17.6035 -17.6006 -17.4001 -17.3964 -17.3446 -17.3427 -17.2339 -17.2308 -17.1548 -17.1521 -8.7183 -8.7172 -7.9807 -7.9798 -6.2289 -6.2272 -5.7222 -5.7200 -5.3403 -5.3387 -5.1218 -5.1184 -4.9128 -4.9115 -4.6722 -4.6688 -3.6866 -3.6861 -2.9122 -2.9106 -2.5996 -2.5983 -2.5527 -2.5481 -2.2194 -2.2170 -2.0959 -2.0908 -1.9446 -1.9391 -1.8240 -1.8200 -1.5014 -1.4949 -1.3983 -1.3968 -1.2123 -1.2081 -0.9186 -0.9103 -0.7967 -0.7911 -0.5251 -0.5217 -0.3318 -0.3248 -0.0304 -0.0276 6.8281 6.8288 7.8003 7.8028 8.1999 8.2020 8.9458 8.9495 9.3753 9.3807 9.6414 9.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782-0.1043 ( 7291 PWs) bands (ev): -19.3700 -19.3700 -18.6612 -18.6604 -18.0815 -18.0797 -17.6975 -17.6962 -17.3783 -17.3767 -17.3520 -17.3504 -17.2287 -17.2275 -17.1497 -17.1487 -8.6102 -8.6097 -7.8148 -7.8134 -6.7649 -6.7630 -5.6205 -5.6172 -5.3430 -5.3408 -5.0217 -5.0211 -4.9113 -4.9103 -4.6781 -4.6777 -3.7080 -3.7076 -2.8958 -2.8938 -2.6418 -2.6397 -2.5284 -2.5232 -2.1507 -2.1446 -2.0244 -2.0148 -1.9196 -1.9171 -1.7698 -1.7627 -1.6184 -1.6160 -1.4085 -1.4077 -1.1027 -1.1009 -0.9103 -0.9089 -0.7200 -0.7166 -0.4960 -0.4938 -0.4595 -0.4536 -0.0361 -0.0350 6.0901 6.0903 8.3925 8.3960 8.7208 8.7262 9.0588 9.0600 9.2758 9.2796 9.5626 9.5639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3564-0.1922 ( 7312 PWs) bands (ev): -19.2752 -19.2752 -18.8472 -18.8472 -18.0841 -18.0841 -17.5424 -17.5424 -17.4377 -17.4377 -17.3176 -17.3176 -17.2447 -17.2447 -17.1517 -17.1517 -8.8622 -8.8622 -7.7110 -7.7110 -6.3618 -6.3618 -5.7467 -5.7467 -5.3624 -5.3624 -5.0819 -5.0819 -4.8206 -4.8206 -4.7762 -4.7762 -3.7017 -3.7017 -2.7634 -2.7634 -2.6523 -2.6523 -2.4827 -2.4827 -2.2621 -2.2621 -2.1210 -2.1210 -2.0390 -2.0390 -1.7523 -1.7523 -1.6089 -1.6089 -1.3927 -1.3927 -1.1473 -1.1473 -0.9690 -0.9690 -0.7625 -0.7625 -0.4722 -0.4722 -0.2959 -0.2959 -0.0545 -0.0545 6.7965 6.7965 7.5108 7.5108 8.6872 8.6872 9.1373 9.1373 9.6273 9.6273 9.7285 9.7285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3564 0.0082 ( 7281 PWs) bands (ev): -19.2709 -19.2707 -18.8526 -18.8517 -18.0909 -18.0900 -17.5160 -17.5143 -17.4435 -17.4412 -17.3451 -17.3428 -17.2364 -17.2323 -17.1533 -17.1497 -8.8337 -8.8325 -7.7541 -7.7538 -6.3724 -6.3700 -5.7339 -5.7309 -5.3138 -5.3136 -5.1290 -5.1262 -4.8395 -4.8383 -4.7480 -4.7437 -3.6953 -3.6946 -2.8816 -2.8797 -2.6353 -2.6332 -2.4543 -2.4512 -2.2728 -2.2695 -2.1323 -2.1313 -1.9443 -1.9367 -1.7890 -1.7808 -1.5339 -1.5286 -1.3723 -1.3679 -1.2411 -1.2365 -0.9225 -0.9163 -0.7732 -0.7698 -0.4897 -0.4858 -0.3337 -0.3278 -0.0425 -0.0402 6.7688 6.7690 7.9900 7.9922 8.1040 8.1061 9.0259 9.0296 9.4741 9.4769 9.6437 9.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3564-0.5929 ( 7270 PWs) bands (ev): -19.2660 -19.2660 -18.8584 -18.8584 -18.0929 -18.0929 -17.5097 -17.5097 -17.4259 -17.4259 -17.3556 -17.3556 -17.2525 -17.2525 -17.1402 -17.1402 -8.8090 -8.8090 -7.7738 -7.7738 -6.4294 -6.4294 -5.7025 -5.7025 -5.3149 -5.3149 -5.0203 -5.0203 -4.9171 -4.9171 -4.7385 -4.7385 -3.6906 -3.6906 -2.9120 -2.9120 -2.6599 -2.6599 -2.5117 -2.5117 -2.1975 -2.1975 -2.1664 -2.1664 -1.8895 -1.8895 -1.7476 -1.7476 -1.5902 -1.5902 -1.3507 -1.3507 -1.1867 -1.1867 -0.8997 -0.8997 -0.7534 -0.7534 -0.4893 -0.4893 -0.4329 -0.4329 -0.0116 -0.0116 6.8833 6.8833 7.5410 7.5410 8.6668 8.6668 9.0336 9.0336 9.2490 9.2490 9.5149 9.5149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0473 0.0740 ( 7318 PWs) bands (ev): -19.3297 -19.3297 -18.4722 -18.4712 -18.1175 -18.1164 -17.9158 -17.9132 -17.4356 -17.4351 -17.3524 -17.3504 -17.2120 -17.2070 -17.1533 -17.1483 -8.2109 -8.2101 -7.8526 -7.8515 -7.0376 -7.0348 -5.7357 -5.7326 -5.3459 -5.3409 -5.0198 -5.0162 -4.7814 -4.7790 -4.6265 -4.6246 -3.7053 -3.7035 -3.0481 -3.0412 -2.6928 -2.6887 -2.4789 -2.4740 -2.1190 -2.1126 -2.0189 -2.0159 -1.8961 -1.8921 -1.7599 -1.7542 -1.5948 -1.5918 -1.4279 -1.4240 -1.0206 -1.0181 -0.9119 -0.9085 -0.7173 -0.7109 -0.5829 -0.5779 -0.4005 -0.3948 -0.1740 -0.1692 6.1695 6.1700 8.7015 8.7093 9.0131 9.0182 9.1201 9.1246 9.2370 9.2422 9.6730 9.6770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0473 0.2743 ( 7332 PWs) bands (ev): -19.2083 -19.2081 -18.7671 -18.7666 -18.1190 -18.1181 -17.7042 -17.7023 -17.4336 -17.4318 -17.3580 -17.3568 -17.2264 -17.2209 -17.1567 -17.1513 -8.5619 -8.5614 -7.7881 -7.7864 -6.5366 -6.5325 -5.8259 -5.8233 -5.3445 -5.3405 -4.9654 -4.9624 -4.8835 -4.8801 -4.6327 -4.6309 -3.6950 -3.6929 -2.9990 -2.9931 -2.7383 -2.7328 -2.5185 -2.5154 -2.2514 -2.2445 -2.0889 -2.0851 -1.8973 -1.8900 -1.7159 -1.7112 -1.5028 -1.4972 -1.4209 -1.4192 -1.0892 -1.0855 -0.9537 -0.9508 -0.8147 -0.8100 -0.5526 -0.5474 -0.2883 -0.2830 -0.1784 -0.1745 6.8074 6.8077 8.0823 8.0859 8.7413 8.7459 9.0656 9.0702 9.3099 9.3119 9.5570 9.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0473-0.3267 ( 7302 PWs) bands (ev): -19.1791 -19.1789 -18.8120 -18.8116 -18.1212 -18.1201 -17.6996 -17.6978 -17.4043 -17.4016 -17.3578 -17.3560 -17.2435 -17.2371 -17.1544 -17.1491 -8.6210 -8.6207 -7.7577 -7.7560 -6.4015 -6.3986 -5.8862 -5.8828 -5.3361 -5.3319 -5.0546 -5.0511 -4.8463 -4.8436 -4.6342 -4.6329 -3.6977 -3.6959 -2.9815 -2.9782 -2.7870 -2.7833 -2.5178 -2.5106 -2.2249 -2.2213 -2.1429 -2.1352 -1.8510 -1.8441 -1.6873 -1.6850 -1.4554 -1.4531 -1.4355 -1.4303 -1.1683 -1.1659 -0.9654 -0.9595 -0.8451 -0.8413 -0.5377 -0.5334 -0.3102 -0.3009 -0.1105 -0.1046 7.0113 7.0130 7.8760 7.8767 8.7457 8.7492 9.0194 9.0232 9.3835 9.3889 9.5687 9.5713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0473-0.1264 ( 7314 PWs) bands (ev): -19.3155 -19.3155 -18.5143 -18.5133 -18.1221 -18.1214 -17.8902 -17.8879 -17.4191 -17.4183 -17.3501 -17.3481 -17.2235 -17.2179 -17.1514 -17.1464 -8.3351 -8.3345 -7.7647 -7.7636 -6.9450 -6.9427 -5.7498 -5.7465 -5.3341 -5.3293 -5.0745 -5.0694 -4.7831 -4.7804 -4.6238 -4.6233 -3.7074 -3.7058 -3.0459 -3.0398 -2.7079 -2.7038 -2.4839 -2.4823 -2.1427 -2.1389 -2.0497 -2.0428 -1.8704 -1.8651 -1.6778 -1.6747 -1.6012 -1.5996 -1.4309 -1.4243 -1.0375 -1.0357 -0.9525 -0.9452 -0.7939 -0.7905 -0.5216 -0.5171 -0.4188 -0.4104 -0.1194 -0.1127 6.2551 6.2558 8.6340 8.6397 8.9426 8.9482 9.1280 9.1326 9.3678 9.3757 9.7333 9.7358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2255 0.1701 ( 7319 PWs) bands (ev): -19.2217 -19.2216 -18.7300 -18.7293 -18.1686 -18.1664 -17.6523 -17.6514 -17.4665 -17.4649 -17.3613 -17.3594 -17.2212 -17.2158 -17.1515 -17.1465 -8.6664 -8.6656 -7.5558 -7.5534 -6.6364 -6.6336 -5.9021 -5.9001 -5.3105 -5.3065 -4.9719 -4.9704 -4.8279 -4.8265 -4.6882 -4.6862 -3.7076 -3.7055 -2.9985 -2.9928 -2.7315 -2.7304 -2.4454 -2.4422 -2.2695 -2.2676 -2.0677 -2.0613 -1.8971 -1.8941 -1.7642 -1.7551 -1.6010 -1.5947 -1.3493 -1.3431 -1.1216 -1.1208 -0.9275 -0.9246 -0.7600 -0.7567 -0.5567 -0.5497 -0.3076 -0.3036 -0.1662 -0.1614 6.7742 6.7749 8.1463 8.1487 8.7416 8.7441 9.1449 9.1481 9.4089 9.4115 9.6226 9.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2255 0.3704 ( 7303 PWs) bands (ev): -19.1199 -19.1193 -18.8720 -18.8712 -18.2283 -18.2264 -17.4916 -17.4900 -17.4142 -17.4121 -17.3923 -17.3911 -17.2910 -17.2862 -17.1555 -17.1500 -8.8227 -8.8218 -7.4860 -7.4837 -6.3022 -6.3010 -6.0583 -6.0559 -5.2928 -5.2899 -5.0433 -5.0390 -4.8977 -4.8960 -4.6405 -4.6368 -3.6632 -3.6607 -3.0485 -3.0447 -2.6968 -2.6925 -2.4483 -2.4384 -2.2509 -2.2468 -2.2000 -2.1956 -1.9015 -1.8987 -1.6840 -1.6798 -1.4951 -1.4898 -1.3628 -1.3571 -1.2687 -1.2668 -0.9857 -0.9830 -0.8099 -0.8071 -0.4991 -0.4943 -0.3234 -0.3150 -0.1039 -0.0983 7.5263 7.5273 7.7857 7.7878 8.1280 8.1297 9.1460 9.1485 9.3981 9.4013 9.5139 9.5174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2255-0.2306 ( 7298 PWs) bands (ev): -19.1952 -19.1949 -18.7679 -18.7675 -18.1894 -18.1874 -17.6163 -17.6143 -17.4522 -17.4517 -17.3538 -17.3523 -17.2495 -17.2443 -17.1466 -17.1415 -8.6930 -8.6920 -7.5525 -7.5504 -6.5648 -6.5638 -5.9219 -5.9192 -5.2840 -5.2805 -5.0073 -5.0043 -4.8804 -4.8783 -4.6565 -4.6549 -3.6903 -3.6882 -3.0470 -3.0430 -2.7330 -2.7304 -2.5204 -2.5152 -2.2507 -2.2485 -2.0419 -2.0390 -1.8496 -1.8475 -1.7081 -1.7021 -1.5125 -1.5085 -1.3884 -1.3791 -1.1903 -1.1874 -0.9572 -0.9530 -0.8199 -0.8171 -0.4941 -0.4905 -0.3836 -0.3758 -0.0931 -0.0874 6.9609 6.9620 8.1234 8.1256 8.5333 8.5367 9.1049 9.1090 9.4245 9.4254 9.5761 9.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2255-0.0303 ( 7300 PWs) bands (ev): -19.2650 -19.2649 -18.6599 -18.6590 -18.0831 -18.0810 -17.8040 -17.8024 -17.4658 -17.4655 -17.3587 -17.3570 -17.1984 -17.1929 -17.1446 -17.1401 -8.4778 -8.4774 -7.7156 -7.7143 -6.7476 -6.7456 -5.8662 -5.8653 -5.3035 -5.2998 -4.9852 -4.9826 -4.7993 -4.7962 -4.6852 -4.6828 -3.7313 -3.7296 -3.0250 -3.0190 -2.7410 -2.7380 -2.4424 -2.4408 -2.2609 -2.2597 -2.0476 -2.0377 -1.8289 -1.8223 -1.7598 -1.7543 -1.6033 -1.5987 -1.3352 -1.3298 -1.1081 -1.1068 -0.8864 -0.8816 -0.7470 -0.7421 -0.5617 -0.5526 -0.3952 -0.3890 -0.1395 -0.1344 6.5398 6.5404 8.5304 8.5350 8.7398 8.7404 9.0777 9.0801 9.3409 9.3427 9.6360 9.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3091-0.1182 ( 7319 PWs) bands (ev): -19.2077 -19.2076 -18.7405 -18.7396 -18.2092 -18.2069 -17.6248 -17.6238 -17.4122 -17.4086 -17.3666 -17.3643 -17.2578 -17.2519 -17.1545 -17.1495 -8.7232 -8.7224 -7.4502 -7.4479 -6.6850 -6.6835 -5.7668 -5.7646 -5.4117 -5.4078 -5.0946 -5.0936 -4.8040 -4.8016 -4.6363 -4.6338 -3.6855 -3.6834 -3.0695 -3.0655 -2.6201 -2.6183 -2.4864 -2.4819 -2.2763 -2.2739 -2.0959 -2.0917 -1.9294 -1.9233 -1.6684 -1.6640 -1.6039 -1.5985 -1.3772 -1.3706 -1.1076 -1.1022 -0.9641 -0.9609 -0.7825 -0.7803 -0.5444 -0.5385 -0.3649 -0.3568 -0.1023 -0.0950 6.9681 6.9685 7.9742 7.9755 8.7931 8.7965 9.2078 9.2106 9.4719 9.4756 9.5879 9.5900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3091 0.0822 ( 7307 PWs) bands (ev): -19.2071 -19.2070 -18.7341 -18.7332 -18.2300 -18.2277 -17.5881 -17.5879 -17.4359 -17.4334 -17.3495 -17.3481 -17.2751 -17.2701 -17.1522 -17.1470 -8.7063 -8.7051 -7.4275 -7.4256 -6.7822 -6.7801 -5.7090 -5.7071 -5.4037 -5.4007 -5.0891 -5.0873 -4.8367 -4.8348 -4.6178 -4.6153 -3.6640 -3.6616 -3.1106 -3.1062 -2.6291 -2.6249 -2.5172 -2.5139 -2.2731 -2.2707 -2.0586 -2.0562 -1.8955 -1.8924 -1.6915 -1.6852 -1.5474 -1.5416 -1.3516 -1.3467 -1.1397 -1.1346 -0.9689 -0.9648 -0.7998 -0.7973 -0.5388 -0.5337 -0.3896 -0.3811 -0.0995 -0.0930 6.9600 6.9608 8.1290 8.1307 8.6275 8.6294 9.1735 9.1786 9.3481 9.3505 9.5395 9.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3091-0.5189 ( 7296 PWs) bands (ev): -19.1576 -19.1575 -18.8516 -18.8508 -18.0774 -18.0757 -17.6967 -17.6954 -17.4824 -17.4798 -17.3582 -17.3570 -17.2067 -17.2011 -17.1417 -17.1378 -8.5458 -8.5452 -7.8191 -7.8181 -6.4404 -6.4378 -5.8625 -5.8618 -5.3964 -5.3945 -4.9276 -4.9260 -4.8911 -4.8905 -4.6533 -4.6515 -3.7214 -3.7196 -3.0495 -3.0449 -2.7481 -2.7442 -2.5975 -2.5956 -2.2401 -2.2370 -2.0200 -2.0087 -1.8198 -1.8136 -1.7306 -1.7287 -1.4881 -1.4844 -1.4002 -1.3970 -1.1423 -1.1384 -0.8734 -0.8681 -0.7563 -0.7543 -0.5966 -0.5888 -0.4061 -0.3996 -0.1083 -0.1038 7.2997 7.3004 7.7425 7.7430 8.6194 8.6213 9.1080 9.1146 9.2821 9.2886 9.5734 9.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3091-0.3185 ( 7302 PWs) bands (ev): -19.1582 -19.1580 -18.8555 -18.8546 -18.0465 -18.0448 -17.7421 -17.7404 -17.4685 -17.4658 -17.3604 -17.3590 -17.1932 -17.1869 -17.1483 -17.1441 -8.5703 -8.5693 -7.8144 -7.8130 -6.2975 -6.2945 -5.9894 -5.9871 -5.4006 -5.3978 -4.9704 -4.9690 -4.8241 -4.8221 -4.6712 -4.6695 -3.7404 -3.7388 -2.9934 -2.9893 -2.7496 -2.7456 -2.5872 -2.5810 -2.2549 -2.2515 -2.0613 -2.0505 -1.8341 -1.8337 -1.7127 -1.7033 -1.5755 -1.5685 -1.3247 -1.3198 -1.1553 -1.1521 -0.8937 -0.8884 -0.7456 -0.7401 -0.6212 -0.6145 -0.3117 -0.3060 -0.1459 -0.1393 7.2620 7.2636 7.8309 7.8325 8.4396 8.4411 9.1835 9.1885 9.4187 9.4238 9.6088 9.6175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1309-0.0221 ( 7293 PWs) bands (ev): -19.3214 -19.3214 -18.4494 -18.4483 -18.2374 -18.2351 -17.8278 -17.8258 -17.4083 -17.4078 -17.3443 -17.3421 -17.2423 -17.2372 -17.1565 -17.1516 -8.3832 -8.3823 -7.5579 -7.5561 -7.1526 -7.1497 -5.5903 -5.5863 -5.4330 -5.4308 -5.1616 -5.1590 -4.7387 -4.7367 -4.6014 -4.6005 -3.6847 -3.6829 -3.0948 -3.0892 -2.6050 -2.6011 -2.5127 -2.5083 -2.1731 -2.1693 -2.0504 -2.0429 -1.8848 -1.8760 -1.6845 -1.6799 -1.6329 -1.6302 -1.3859 -1.3793 -1.0128 -1.0025 -0.9445 -0.9401 -0.7380 -0.7361 -0.6189 -0.6132 -0.4169 -0.4081 -0.1243 -0.1170 6.2569 6.2573 8.6889 8.6925 8.9808 8.9843 9.2714 9.2750 9.4043 9.4086 9.5442 9.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1309 0.1783 ( 7325 PWs) bands (ev): -19.2633 -19.2632 -18.6656 -18.6646 -18.0786 -18.0768 -17.8133 -17.8111 -17.4365 -17.4342 -17.3528 -17.3514 -17.2195 -17.2142 -17.1522 -17.1475 -8.3163 -8.3155 -7.9360 -7.9347 -6.7796 -6.7761 -5.6394 -5.6336 -5.4544 -5.4491 -5.0180 -5.0158 -4.8089 -4.8069 -4.6198 -4.6182 -3.6940 -3.6920 -3.0738 -3.0675 -2.6613 -2.6545 -2.5605 -2.5567 -2.2639 -2.2550 -2.0085 -2.0022 -1.8547 -1.8483 -1.7239 -1.7175 -1.5611 -1.5583 -1.3860 -1.3819 -1.0037 -0.9984 -0.9227 -0.9166 -0.7511 -0.7437 -0.6290 -0.6252 -0.4065 -0.4008 -0.1420 -0.1377 6.5571 6.5575 8.4302 8.4357 8.8206 8.8243 9.0764 9.0818 9.3582 9.3603 9.5184 9.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1309-0.4228 ( 7313 PWs) bands (ev): -19.1335 -19.1334 -18.8975 -18.8967 -17.9738 -17.9727 -17.8167 -17.8138 -17.4450 -17.4425 -17.3573 -17.3562 -17.1963 -17.1897 -17.1533 -17.1485 -8.3854 -8.3838 -8.0852 -8.0844 -6.3155 -6.3114 -5.7518 -5.7506 -5.5243 -5.5211 -4.9708 -4.9682 -4.8569 -4.8554 -4.6262 -4.6228 -3.7266 -3.7251 -3.0031 -3.0003 -2.7837 -2.7791 -2.5885 -2.5828 -2.2813 -2.2741 -2.0617 -2.0519 -1.8110 -1.8027 -1.6950 -1.6895 -1.5042 -1.5002 -1.3780 -1.3730 -1.1119 -1.1061 -0.9340 -0.9296 -0.8062 -0.7978 -0.6085 -0.6034 -0.2949 -0.2893 -0.1526 -0.1471 7.4076 7.4089 7.6337 7.6358 8.4128 8.4149 9.1355 9.1418 9.3722 9.3763 9.6556 9.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1309-0.2224 ( 7322 PWs) bands (ev): -19.2439 -19.2438 -18.7084 -18.7075 -18.0436 -18.0420 -17.8440 -17.8416 -17.4111 -17.4080 -17.3543 -17.3521 -17.2211 -17.2145 -17.1537 -17.1491 -8.4512 -8.4506 -7.8534 -7.8523 -6.6075 -6.6045 -5.6922 -5.6877 -5.4769 -5.4722 -5.0863 -5.0830 -4.7770 -4.7736 -4.6247 -4.6231 -3.7177 -3.7163 -3.0302 -3.0258 -2.7066 -2.7034 -2.5331 -2.5297 -2.2408 -2.2375 -2.0681 -2.0568 -1.8561 -1.8538 -1.6347 -1.6310 -1.6046 -1.6030 -1.4106 -1.4066 -1.0524 -1.0467 -0.9383 -0.9361 -0.8038 -0.7974 -0.5962 -0.5901 -0.3500 -0.3416 -0.1095 -0.1023 6.6641 6.6651 8.4620 8.4632 8.5253 8.5267 9.2489 9.2533 9.3412 9.3467 9.7535 9.7576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0945 0.1480 ( 7325 PWs) bands (ev): -19.0639 -19.0638 -18.4900 -18.4891 -18.4206 -18.4196 -17.8513 -17.8501 -17.4797 -17.4789 -17.4049 -17.4031 -17.2019 -17.1982 -17.1562 -17.1527 -8.3254 -8.3249 -7.2554 -7.2541 -7.0045 -7.0022 -6.1409 -6.1382 -5.2742 -5.2705 -4.9740 -4.9720 -4.7055 -4.7047 -4.5915 -4.5908 -3.6975 -3.6962 -3.2102 -3.2074 -2.8085 -2.8063 -2.4452 -2.4413 -2.3543 -2.3509 -2.0338 -2.0322 -1.8961 -1.8946 -1.7120 -1.7089 -1.4624 -1.4598 -1.2931 -1.2885 -0.9965 -0.9936 -0.9249 -0.9216 -0.8333 -0.8257 -0.6153 -0.6096 -0.4433 -0.4361 -0.2324 -0.2291 7.3423 7.3426 8.4972 8.4992 8.8227 8.8301 9.1304 9.1346 9.1840 9.1857 9.7095 9.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0945 0.3483 ( 7323 PWs) bands (ev): -18.9816 -18.9811 -18.6420 -18.6416 -18.4356 -18.4348 -17.7513 -17.7494 -17.4761 -17.4742 -17.4101 -17.4075 -17.2113 -17.2074 -17.1563 -17.1525 -8.4913 -8.4904 -7.0801 -7.0777 -6.8216 -6.8192 -6.3043 -6.3022 -5.2126 -5.2112 -5.0213 -5.0190 -4.7566 -4.7544 -4.5755 -4.5742 -3.7028 -3.7017 -3.1809 -3.1785 -2.8668 -2.8619 -2.5522 -2.5475 -2.2807 -2.2778 -2.0788 -2.0761 -1.7782 -1.7725 -1.6661 -1.6637 -1.4682 -1.4636 -1.2905 -1.2880 -1.1006 -1.0921 -0.9758 -0.9698 -0.8343 -0.8289 -0.6462 -0.6426 -0.3904 -0.3829 -0.1822 -0.1794 7.9118 7.9131 8.2720 8.2759 8.4695 8.4723 8.9904 8.9923 9.3478 9.3548 9.5669 9.5725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0945-0.2527 ( 7304 PWs) bands (ev): -19.0316 -19.0314 -18.5472 -18.5463 -18.4300 -18.4286 -17.8320 -17.8302 -17.4642 -17.4631 -17.3941 -17.3929 -17.2146 -17.2107 -17.1529 -17.1493 -8.4391 -8.4387 -7.0512 -7.0487 -6.9273 -6.9256 -6.2665 -6.2634 -5.2197 -5.2177 -5.0753 -5.0730 -4.7382 -4.7363 -4.5790 -4.5783 -3.7022 -3.7012 -3.1879 -3.1862 -2.8778 -2.8747 -2.5173 -2.5133 -2.2608 -2.2596 -2.0977 -2.0956 -1.7286 -1.7250 -1.6098 -1.6061 -1.4854 -1.4845 -1.2955 -1.2912 -1.1447 -1.1421 -1.0420 -1.0342 -0.8068 -0.8036 -0.6331 -0.6294 -0.3979 -0.3935 -0.1551 -0.1521 7.5610 7.5633 8.5331 8.5364 8.7408 8.7420 9.1465 9.1505 9.3999 9.4056 9.6573 9.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0945-0.0524 ( 7319 PWs) bands (ev): -19.0953 -19.0953 -18.4384 -18.4380 -18.3640 -18.3633 -17.9507 -17.9499 -17.4742 -17.4727 -17.3927 -17.3899 -17.2033 -17.1995 -17.1534 -17.1499 -8.2488 -8.2480 -7.3444 -7.3439 -6.9859 -6.9843 -6.1346 -6.1318 -5.2872 -5.2819 -5.0141 -5.0102 -4.7263 -4.7250 -4.5655 -4.5640 -3.6945 -3.6932 -3.2145 -3.2112 -2.8224 -2.8207 -2.4262 -2.4222 -2.3172 -2.3148 -2.0653 -2.0625 -1.8611 -1.8564 -1.6848 -1.6832 -1.4319 -1.4308 -1.2754 -1.2685 -1.1047 -1.0952 -0.9622 -0.9539 -0.8122 -0.8078 -0.6093 -0.6043 -0.4344 -0.4323 -0.2010 -0.1977 7.1928 7.1941 8.6504 8.6534 8.9397 8.9416 9.2490 9.2527 9.3831 9.3856 9.7688 9.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2727 0.2441 ( 7326 PWs) bands (ev): -18.9568 -18.9564 -18.7332 -18.7322 -18.3483 -18.3460 -17.7670 -17.7662 -17.4756 -17.4737 -17.4119 -17.4111 -17.2124 -17.2083 -17.1603 -17.1561 -8.4485 -8.4478 -7.2713 -7.2687 -6.6668 -6.6632 -6.2680 -6.2656 -5.3082 -5.3053 -5.0031 -5.0014 -4.7834 -4.7807 -4.5206 -4.5193 -3.6918 -3.6903 -3.2107 -3.2087 -2.8165 -2.8144 -2.4840 -2.4765 -2.3564 -2.3548 -2.0480 -2.0432 -1.7980 -1.7950 -1.7516 -1.7468 -1.4927 -1.4889 -1.2266 -1.2195 -1.1213 -1.1154 -0.9108 -0.9058 -0.8016 -0.7942 -0.6606 -0.6561 -0.4322 -0.4247 -0.1937 -0.1890 7.9293 7.9306 8.2305 8.2328 8.6300 8.6311 8.9644 8.9683 9.2560 9.2598 9.6317 9.6378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2727 0.4444 ( 7321 PWs) bands (ev): -18.9159 -18.9152 -18.7826 -18.7816 -18.3580 -18.3556 -17.7447 -17.7439 -17.4760 -17.4751 -17.3967 -17.3956 -17.2289 -17.2251 -17.1619 -17.1576 -8.4915 -8.4909 -7.2037 -7.2007 -6.6159 -6.6126 -6.3051 -6.3033 -5.3080 -5.3039 -5.0669 -5.0633 -4.8060 -4.8039 -4.4941 -4.4923 -3.6644 -3.6627 -3.2113 -3.2086 -2.8496 -2.8464 -2.4978 -2.4907 -2.3097 -2.3087 -2.1173 -2.1159 -1.7224 -1.7187 -1.5822 -1.5749 -1.4846 -1.4812 -1.3861 -1.3814 -1.1771 -1.1725 -0.9682 -0.9626 -0.7920 -0.7885 -0.6455 -0.6411 -0.4118 -0.4062 -0.1638 -0.1598 8.1798 8.1819 8.2565 8.2588 8.5253 8.5271 8.7587 8.7605 9.4662 9.4681 9.7446 9.7520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2727-0.1566 ( 7311 PWs) bands (ev): -18.9937 -18.9933 -18.6990 -18.6983 -18.2658 -18.2635 -17.8881 -17.8872 -17.4831 -17.4812 -17.3937 -17.3919 -17.1959 -17.1915 -17.1494 -17.1450 -8.3436 -8.3421 -7.3958 -7.3939 -6.6237 -6.6219 -6.3162 -6.3141 -5.2732 -5.2707 -5.0268 -5.0251 -4.7461 -4.7457 -4.5615 -4.5606 -3.7353 -3.7337 -3.2153 -3.2130 -2.8409 -2.8387 -2.5496 -2.5426 -2.2752 -2.2734 -2.0240 -2.0209 -1.8108 -1.8054 -1.6438 -1.6421 -1.4513 -1.4478 -1.2481 -1.2428 -1.1268 -1.1217 -0.9925 -0.9909 -0.8070 -0.8039 -0.6359 -0.6302 -0.4094 -0.4056 -0.1767 -0.1733 7.7200 7.7217 8.3972 8.3999 8.7912 8.7931 8.9728 8.9786 9.4807 9.4848 9.6814 9.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2727 0.0437 ( 7322 PWs) bands (ev): -19.0145 -19.0142 -18.6718 -18.6713 -18.2423 -18.2404 -17.9206 -17.9193 -17.4878 -17.4863 -17.4003 -17.3979 -17.1850 -17.1807 -17.1469 -17.1429 -8.2799 -8.2784 -7.4859 -7.4848 -6.6575 -6.6571 -6.2935 -6.2919 -5.2724 -5.2692 -4.9584 -4.9562 -4.7225 -4.7212 -4.5948 -4.5936 -3.7597 -3.7582 -3.2181 -3.2152 -2.8013 -2.7960 -2.5583 -2.5547 -2.2735 -2.2697 -2.0331 -2.0295 -1.8769 -1.8749 -1.7003 -1.6974 -1.4865 -1.4823 -1.1480 -1.1467 -1.0506 -1.0454 -0.9456 -0.9413 -0.8201 -0.8154 -0.6303 -0.6249 -0.4457 -0.4400 -0.2062 -0.2019 7.6044 7.6056 8.4245 8.4262 8.7827 8.7881 8.9342 8.9373 9.3402 9.3436 9.6226 9.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2618-0.0442 ( 7320 PWs) bands (ev): -19.0000 -18.9998 -18.7158 -18.7148 -18.2328 -18.2307 -17.8822 -17.8812 -17.4509 -17.4502 -17.3963 -17.3950 -17.2245 -17.2205 -17.1675 -17.1634 -8.2644 -8.2636 -7.5203 -7.5187 -6.7974 -6.7952 -5.9300 -5.9272 -5.4005 -5.3948 -5.2294 -5.2259 -4.6762 -4.6745 -4.4755 -4.4744 -3.6629 -3.6616 -3.2338 -3.2317 -2.7534 -2.7514 -2.4815 -2.4787 -2.3996 -2.3975 -2.1009 -2.0984 -1.7834 -1.7810 -1.6297 -1.6219 -1.4743 -1.4701 -1.3939 -1.3855 -1.0205 -1.0190 -0.8902 -0.8865 -0.8071 -0.8038 -0.6690 -0.6650 -0.4575 -0.4519 -0.2091 -0.2041 7.6003 7.6024 8.5953 8.5992 8.7950 8.7967 9.1026 9.1062 9.3982 9.4007 9.6159 9.6233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2618 0.1562 ( 7321 PWs) bands (ev): -18.9686 -18.9684 -18.7631 -18.7622 -18.1891 -18.1871 -17.9212 -17.9208 -17.4706 -17.4686 -17.3939 -17.3933 -17.2033 -17.1988 -17.1601 -17.1555 -8.1822 -8.1809 -7.6489 -7.6469 -6.7350 -6.7322 -6.0028 -6.0001 -5.3824 -5.3805 -5.1353 -5.1346 -4.6956 -4.6942 -4.4989 -4.4977 -3.7059 -3.7044 -3.2343 -3.2314 -2.7597 -2.7559 -2.5978 -2.5924 -2.3420 -2.3401 -2.0169 -2.0133 -1.8021 -1.7996 -1.5844 -1.5805 -1.5041 -1.5001 -1.3597 -1.3577 -1.0187 -1.0121 -0.9066 -0.9010 -0.8050 -0.8011 -0.6854 -0.6785 -0.4245 -0.4203 -0.2157 -0.2125 7.7535 7.7553 8.3673 8.3707 8.7643 8.7654 9.1130 9.1182 9.4283 9.4333 9.6284 9.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2618-0.4449 ( 7320 PWs) bands (ev): -18.9070 -18.9068 -18.8322 -18.8317 -18.1091 -18.1078 -18.0197 -18.0188 -17.4858 -17.4849 -17.3958 -17.3946 -17.1739 -17.1689 -17.1443 -17.1400 -8.0284 -8.0274 -7.8680 -7.8667 -6.5220 -6.5206 -6.2172 -6.2158 -5.3578 -5.3553 -4.9987 -4.9968 -4.6968 -4.6958 -4.5622 -4.5613 -3.7983 -3.7972 -3.2235 -3.2221 -2.8121 -2.8109 -2.6429 -2.6384 -2.2743 -2.2714 -2.0353 -2.0320 -1.7612 -1.7593 -1.6205 -1.6168 -1.5266 -1.5216 -1.2088 -1.2069 -1.0502 -1.0471 -0.8585 -0.8528 -0.8059 -0.8015 -0.7141 -0.7103 -0.4265 -0.4211 -0.1998 -0.1967 8.0767 8.0788 8.2311 8.2335 8.6061 8.6073 8.8945 8.8981 9.3950 9.3997 9.5889 9.5932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2618-0.2445 ( 7327 PWs) bands (ev): -18.9646 -18.9644 -18.7609 -18.7601 -18.1798 -18.1783 -17.9536 -17.9525 -17.4661 -17.4631 -17.4028 -17.4010 -17.1896 -17.1849 -17.1524 -17.1485 -8.1880 -8.1874 -7.6735 -7.6719 -6.5963 -6.5934 -6.1493 -6.1466 -5.3642 -5.3625 -5.0758 -5.0744 -4.6802 -4.6781 -4.5379 -4.5374 -3.7611 -3.7601 -3.2197 -3.2176 -2.7402 -2.7356 -2.6619 -2.6551 -2.2947 -2.2916 -2.0378 -2.0321 -1.7551 -1.7536 -1.7034 -1.6979 -1.5185 -1.5138 -1.2336 -1.2248 -1.0244 -1.0196 -0.8541 -0.8508 -0.8329 -0.8262 -0.7068 -0.7032 -0.4242 -0.4165 -0.2037 -0.1988 7.8038 7.8057 8.4246 8.4280 8.7463 8.7488 8.9461 8.9520 9.3619 9.3653 9.6732 9.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0836 0.0519 ( 7331 PWs) bands (ev): -19.0871 -19.0869 -18.5601 -18.5592 -18.1864 -18.1850 -18.0120 -18.0101 -17.4618 -17.4607 -17.3924 -17.3904 -17.2102 -17.2064 -17.1648 -17.1610 -7.9692 -7.9687 -7.7911 -7.7902 -6.9214 -6.9198 -5.9307 -5.9273 -5.3701 -5.3635 -5.1475 -5.1434 -4.6581 -4.6569 -4.5117 -4.5111 -3.6661 -3.6650 -3.2277 -3.2247 -2.7586 -2.7533 -2.4786 -2.4745 -2.3712 -2.3695 -2.0574 -2.0525 -1.8375 -1.8343 -1.6648 -1.6610 -1.5026 -1.4974 -1.3279 -1.3212 -1.0117 -1.0053 -0.8697 -0.8645 -0.8013 -0.7952 -0.6678 -0.6637 -0.4495 -0.4453 -0.2471 -0.2433 7.2138 7.2146 8.7347 8.7412 8.8978 8.9019 9.2482 9.2507 9.4015 9.4077 9.5369 9.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0836 0.2523 ( 7335 PWs) bands (ev): -19.0131 -19.0129 -18.6717 -18.6709 -18.2529 -18.2518 -17.9125 -17.9100 -17.4747 -17.4720 -17.4012 -17.3997 -17.1906 -17.1864 -17.1534 -17.1496 -8.1819 -8.1801 -7.6171 -7.6158 -6.7982 -6.7958 -6.0635 -6.0606 -5.3258 -5.3219 -5.0246 -5.0226 -4.6715 -4.6712 -4.5759 -4.5744 -3.7412 -3.7402 -3.2134 -3.2107 -2.7883 -2.7800 -2.6029 -2.5983 -2.3231 -2.3197 -2.0438 -2.0390 -1.7830 -1.7800 -1.6501 -1.6472 -1.5332 -1.5293 -1.2362 -1.2343 -1.0035 -0.9970 -0.8980 -0.8927 -0.8257 -0.8200 -0.6796 -0.6753 -0.4192 -0.4126 -0.2323 -0.2298 7.6149 7.6154 8.4421 8.4470 8.7673 8.7688 8.8797 8.8831 9.4827 9.4863 9.5704 9.5745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0836-0.3488 ( 7316 PWs) bands (ev): -18.9883 -18.9880 -18.6964 -18.6958 -18.2710 -18.2700 -17.9084 -17.9061 -17.4678 -17.4646 -17.4003 -17.3980 -17.1878 -17.1836 -17.1485 -17.1452 -8.2817 -8.2799 -7.5051 -7.5043 -6.7006 -6.6986 -6.1585 -6.1562 -5.2955 -5.2931 -5.0608 -5.0582 -4.6513 -4.6495 -4.6074 -4.6061 -3.7707 -3.7700 -3.2028 -3.2020 -2.8038 -2.7972 -2.6572 -2.6543 -2.2716 -2.2691 -2.0485 -2.0438 -1.7298 -1.7233 -1.6464 -1.6441 -1.5117 -1.5072 -1.2221 -1.2177 -1.0708 -1.0651 -0.9332 -0.9274 -0.8476 -0.8452 -0.6721 -0.6680 -0.3873 -0.3797 -0.1924 -0.1896 7.7940 7.7973 8.4051 8.4071 8.6624 8.6659 8.9467 8.9482 9.3928 9.3963 9.6246 9.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0836-0.1485 ( 7333 PWs) bands (ev): -19.0720 -19.0718 -18.5718 -18.5710 -18.2207 -18.2196 -17.9954 -17.9934 -17.4514 -17.4494 -17.3929 -17.3907 -17.2113 -17.2072 -17.1577 -17.1544 -8.1606 -8.1598 -7.5832 -7.5822 -6.8569 -6.8545 -6.0000 -5.9973 -5.3302 -5.3258 -5.1874 -5.1833 -4.6492 -4.6480 -4.5360 -4.5347 -3.7003 -3.6997 -3.2178 -3.2154 -2.7717 -2.7663 -2.5435 -2.5393 -2.3147 -2.3129 -2.0773 -2.0727 -1.7438 -1.7381 -1.6412 -1.6381 -1.5240 -1.5187 -1.3434 -1.3397 -1.0516 -1.0464 -0.8943 -0.8852 -0.8057 -0.8035 -0.6633 -0.6585 -0.4448 -0.4393 -0.1969 -0.1928 7.2979 7.2994 8.8008 8.8073 8.9498 8.9530 9.1744 9.1776 9.4257 9.4323 9.6849 9.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.4815 ev ! total energy = -306.21123119 Ry Harris-Foulkes estimate = -306.21123119 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -258.48769965 Ry hartree contribution = 158.00141319 Ry xc contribution = -85.98851419 Ry ewald contribution = -119.73643054 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file SiO2.save init_run : 10.94s CPU 5.78s WALL ( 1 calls) electrons : 494.47s CPU 267.12s WALL ( 1 calls) Called by init_run: wfcinit : 9.55s CPU 4.95s WALL ( 1 calls) potinit : 0.30s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 410.02s CPU 222.45s WALL ( 19 calls) sum_band : 77.72s CPU 40.76s WALL ( 19 calls) v_of_rho : 0.34s CPU 0.17s WALL ( 20 calls) v_h : 0.02s CPU 0.01s WALL ( 20 calls) v_xc : 0.32s CPU 0.16s WALL ( 20 calls) newd : 6.18s CPU 3.61s WALL ( 20 calls) mix_rho : 0.27s CPU 0.14s WALL ( 19 calls) Called by c_bands: init_us_2 : 1.79s CPU 0.92s WALL ( 1638 calls) cegterg : 391.59s CPU 213.06s WALL ( 798 calls) Called by sum_band: sum_band:bec : 14.12s CPU 7.15s WALL ( 798 calls) addusdens : 2.30s CPU 1.56s WALL ( 19 calls) Called by *egterg: h_psi : 250.22s CPU 132.94s WALL ( 3066 calls) s_psi : 26.03s CPU 13.54s WALL ( 3066 calls) g_psi : 0.52s CPU 0.26s WALL ( 2226 calls) cdiaghg : 75.06s CPU 44.42s WALL ( 3024 calls) cegterg:over : 17.83s CPU 9.69s WALL ( 2226 calls) cegterg:upda : 12.73s CPU 6.99s WALL ( 2226 calls) cegterg:last : 3.82s CPU 2.40s WALL ( 798 calls) cdiaghg:chol : 4.18s CPU 2.53s WALL ( 3024 calls) cdiaghg:inve : 2.81s CPU 1.60s WALL ( 3024 calls) cdiaghg:para : 4.65s CPU 2.95s WALL ( 6048 calls) Called by h_psi: h_psi:vloc : 195.89s CPU 104.45s WALL ( 3066 calls) h_psi:vnl : 53.50s CPU 28.08s WALL ( 3066 calls) add_vuspsi : 30.52s CPU 15.91s WALL ( 3066 calls) General routines calbec : 31.81s CPU 16.70s WALL ( 3864 calls) fft : 0.72s CPU 0.39s WALL ( 604 calls) ffts : 0.12s CPU 0.06s WALL ( 156 calls) fftw : 225.44s CPU 119.74s WALL ( 767188 calls) interpolate : 0.28s CPU 0.15s WALL ( 156 calls) Parallel routines fft_scatter : 105.04s CPU 55.62s WALL ( 767948 calls) PWSCF : 8m30.82s CPU 4m40.70s WALL This run was terminated on: 4:29:41 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=