Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 63 36 10 2858 1255 194 Max 64 37 11 2861 1271 199 Sum 2269 1313 379 102937 45469 7069 bravais-lattice index = 14 lattice parameter (alat) = 8.7700 a.u. unit-cell volume = 1045.1422 (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)= 8.770029 celldm(2)= 1.141007 celldm(3)= 1.464285 celldm(4)= -0.366599 celldm(5)= -0.068978 celldm(6)= -0.012805 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.014611 1.140914 0.000000 ) a(3) = ( -0.101004 -0.538142 1.358062 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.012806 0.079448 ) b(2) = ( 0.000000 0.876491 0.347316 ) b(3) = ( 0.000000 0.000000 0.736344 ) 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1840859), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3681718), wk = 0.0100000 k( 4) = ( 0.0000000 0.1752981 0.0694632), wk = 0.0200000 k( 5) = ( 0.0000000 0.1752981 0.2535491), wk = 0.0200000 k( 6) = ( 0.0000000 0.1752981 -0.2987086), wk = 0.0200000 k( 7) = ( 0.0000000 0.1752981 -0.1146227), wk = 0.0200000 k( 8) = ( 0.0000000 0.3505962 0.1389265), wk = 0.0200000 k( 9) = ( 0.0000000 0.3505962 0.3230124), wk = 0.0200000 k( 10) = ( 0.0000000 0.3505962 -0.2292453), wk = 0.0200000 k( 11) = ( 0.0000000 0.3505962 -0.0451594), wk = 0.0200000 k( 12) = ( 0.2000000 0.0025612 0.0158896), wk = 0.0200000 k( 13) = ( 0.2000000 0.0025612 0.1999755), wk = 0.0200000 k( 14) = ( 0.2000000 0.0025612 -0.3522822), wk = 0.0200000 k( 15) = ( 0.2000000 0.0025612 -0.1681963), wk = 0.0200000 k( 16) = ( 0.2000000 0.1778594 0.0853528), wk = 0.0200000 k( 17) = ( 0.2000000 0.1778594 0.2694387), wk = 0.0200000 k( 18) = ( 0.2000000 0.1778594 -0.2828190), wk = 0.0200000 k( 19) = ( 0.2000000 0.1778594 -0.0987331), wk = 0.0200000 k( 20) = ( 0.2000000 0.3531575 0.1548161), wk = 0.0200000 k( 21) = ( 0.2000000 0.3531575 0.3389020), wk = 0.0200000 k( 22) = ( 0.2000000 0.3531575 -0.2133557), wk = 0.0200000 k( 23) = ( 0.2000000 0.3531575 -0.0292698), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3480350 -0.1230369), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3480350 0.0610490), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3480350 -0.4912087), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3480350 -0.3071228), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1727369 -0.0535736), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1727369 0.1305123), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1727369 -0.4217454), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1727369 -0.2376595), wk = 0.0200000 k( 32) = ( 0.4000000 0.0051225 0.0317792), wk = 0.0200000 k( 33) = ( 0.4000000 0.0051225 0.2158651), wk = 0.0200000 k( 34) = ( 0.4000000 0.0051225 -0.3363926), wk = 0.0200000 k( 35) = ( 0.4000000 0.0051225 -0.1523067), wk = 0.0200000 k( 36) = ( 0.4000000 0.1804206 0.1012424), wk = 0.0200000 k( 37) = ( 0.4000000 0.1804206 0.2853283), wk = 0.0200000 k( 38) = ( 0.4000000 0.1804206 -0.2669294), wk = 0.0200000 k( 39) = ( 0.4000000 0.1804206 -0.0828435), wk = 0.0200000 k( 40) = ( 0.4000000 0.3557187 0.1707057), wk = 0.0200000 k( 41) = ( 0.4000000 0.3557187 0.3547916), wk = 0.0200000 k( 42) = ( 0.4000000 0.3557187 -0.1974661), wk = 0.0200000 k( 43) = ( 0.4000000 0.3557187 -0.0133802), wk = 0.0200000 k( 44) = ( 0.4000000 -0.3454738 -0.1071473), wk = 0.0200000 k( 45) = ( 0.4000000 -0.3454738 0.0769386), wk = 0.0200000 k( 46) = ( 0.4000000 -0.3454738 -0.4753191), wk = 0.0200000 k( 47) = ( 0.4000000 -0.3454738 -0.2912332), wk = 0.0200000 k( 48) = ( 0.4000000 -0.1701756 -0.0376840), wk = 0.0200000 k( 49) = ( 0.4000000 -0.1701756 0.1464019), wk = 0.0200000 k( 50) = ( 0.4000000 -0.1701756 -0.4058558), wk = 0.0200000 k( 51) = ( 0.4000000 -0.1701756 -0.2217699), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 102937 G-vectors FFT dimensions: ( 54, 60, 75) Smooth grid: 45469 G-vectors FFT dimensions: ( 40, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 338, 76) NL pseudopotentials 0.64 Mb ( 169, 248) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 2860) G-vector shells 0.02 Mb ( 2836) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 338, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 1.19 Mb ( 9720, 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 7.0 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 = 3.7 total cpu time spent up to now is 25.3 secs total energy = -304.16614712 Ry Harris-Foulkes estimate = -306.73828706 Ry estimated scf accuracy < 3.57921619 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-03, avg # of iterations = 3.2 total cpu time spent up to now is 43.2 secs total energy = -304.45573735 Ry Harris-Foulkes estimate = -306.80622956 Ry estimated scf accuracy < 5.34099879 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-03, avg # of iterations = 2.0 total cpu time spent up to now is 54.7 secs total energy = -305.26755150 Ry Harris-Foulkes estimate = -305.44467371 Ry estimated scf accuracy < 0.51431257 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-04, avg # of iterations = 4.1 total cpu time spent up to now is 73.5 secs total energy = -305.69295331 Ry Harris-Foulkes estimate = -305.79135589 Ry estimated scf accuracy < 0.27092563 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-04, avg # of iterations = 1.2 total cpu time spent up to now is 84.4 secs total energy = -305.66965986 Ry Harris-Foulkes estimate = -305.70867364 Ry estimated scf accuracy < 0.07787489 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 4.8 total cpu time spent up to now is 106.2 secs total energy = -305.71581202 Ry Harris-Foulkes estimate = -305.72833280 Ry estimated scf accuracy < 0.06309164 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 116.9 secs total energy = -305.70319710 Ry Harris-Foulkes estimate = -305.71694110 Ry estimated scf accuracy < 0.03623524 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-05, avg # of iterations = 3.0 total cpu time spent up to now is 131.8 secs total energy = -305.71078357 Ry Harris-Foulkes estimate = -305.71137662 Ry estimated scf accuracy < 0.00208880 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-06, avg # of iterations = 6.0 total cpu time spent up to now is 153.2 secs total energy = -305.71097385 Ry Harris-Foulkes estimate = -305.71142557 Ry estimated scf accuracy < 0.00140889 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 1.0 total cpu time spent up to now is 163.8 secs total energy = -305.71088179 Ry Harris-Foulkes estimate = -305.71104517 Ry estimated scf accuracy < 0.00044080 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-07, avg # of iterations = 3.0 total cpu time spent up to now is 180.8 secs total energy = -305.71106038 Ry Harris-Foulkes estimate = -305.71106869 Ry estimated scf accuracy < 0.00002558 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-08, avg # of iterations = 1.8 total cpu time spent up to now is 192.2 secs total energy = -305.71105862 Ry Harris-Foulkes estimate = -305.71106242 Ry estimated scf accuracy < 0.00001101 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 3.4 total cpu time spent up to now is 208.9 secs total energy = -305.71106147 Ry Harris-Foulkes estimate = -305.71106360 Ry estimated scf accuracy < 0.00000605 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-09, avg # of iterations = 1.0 total cpu time spent up to now is 219.9 secs total energy = -305.71106090 Ry Harris-Foulkes estimate = -305.71106179 Ry estimated scf accuracy < 0.00000178 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 3.8 total cpu time spent up to now is 238.1 secs total energy = -305.71106201 Ry Harris-Foulkes estimate = -305.71106223 Ry estimated scf accuracy < 0.00000093 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 1.0 total cpu time spent up to now is 249.0 secs total energy = -305.71106179 Ry Harris-Foulkes estimate = -305.71106203 Ry estimated scf accuracy < 0.00000049 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 265.7 secs total energy = -305.71106196 Ry Harris-Foulkes estimate = -305.71106200 Ry estimated scf accuracy < 0.00000009 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 3.5 total cpu time spent up to now is 280.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5693 PWs) bands (ev): -17.6376 -17.6376 -16.4968 -16.4968 -15.6493 -15.6493 -15.4940 -15.4940 -15.0609 -15.0609 -14.7007 -14.7007 -14.5940 -14.5940 -13.4424 -13.4424 -5.9278 -5.9278 -5.6322 -5.6322 -4.6335 -4.6335 -3.4714 -3.4714 -3.1183 -3.1183 -2.6165 -2.6165 -2.1690 -2.1690 -2.0910 -2.0910 -1.6525 -1.6525 -1.0298 -1.0298 -0.3744 -0.3744 -0.3060 -0.3060 -0.1971 -0.1971 0.2496 0.2496 0.3606 0.3606 0.6784 0.6784 1.2946 1.2946 1.5003 1.5003 1.7383 1.7383 1.8554 1.8554 2.2525 2.2525 2.8613 2.8613 2.8863 2.8863 4.3038 4.3038 5.2133 5.2133 9.4435 9.4435 10.8638 10.8638 11.0488 11.0488 11.4788 11.4788 11.7842 11.7842 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 0.1841 ( 5690 PWs) bands (ev): -17.5954 -17.5953 -16.6019 -16.6013 -15.7271 -15.7262 -15.3537 -15.3518 -15.0293 -15.0279 -14.7392 -14.7361 -14.5922 -14.5892 -13.4238 -13.4229 -5.9893 -5.9887 -5.8972 -5.8968 -4.1530 -4.1503 -3.4477 -3.4445 -3.0632 -3.0608 -2.6737 -2.6714 -2.3268 -2.3244 -2.2317 -2.2297 -1.6352 -1.6341 -0.9914 -0.9885 -0.4358 -0.4342 -0.2796 -0.2764 -0.0849 -0.0800 0.1738 0.1775 0.4760 0.4819 0.7379 0.7445 1.2291 1.2341 1.4094 1.4120 1.7571 1.7603 1.9319 1.9354 2.2027 2.2032 2.6908 2.6944 2.8587 2.8610 4.3318 4.3327 5.3621 5.3639 9.4552 9.4603 10.6105 10.6140 11.2663 11.2706 11.4934 11.4958 11.9302 11.9334 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 0.0000-0.3682 ( 5682 PWs) bands (ev): -17.5456 -17.5456 -16.7081 -16.7081 -15.7578 -15.7578 -15.2682 -15.2682 -14.9674 -14.9674 -14.8124 -14.8124 -14.5729 -14.5729 -13.4050 -13.4050 -6.2111 -6.2111 -5.8815 -5.8815 -3.7960 -3.7960 -3.2812 -3.2812 -3.0358 -3.0358 -2.8049 -2.8049 -2.4448 -2.4448 -2.4308 -2.4308 -1.5724 -1.5724 -0.9575 -0.9575 -0.5113 -0.5113 -0.2296 -0.2296 -0.0708 -0.0708 0.1121 0.1121 0.5971 0.5971 1.0191 1.0191 1.0769 1.0769 1.2524 1.2524 1.7768 1.7768 2.0319 2.0319 2.1890 2.1890 2.4642 2.4642 2.8456 2.8456 4.3570 4.3570 5.5067 5.5067 9.4528 9.4528 10.5155 10.5155 11.3579 11.3579 11.4886 11.4886 12.1061 12.1061 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 0.1753 0.0695 ( 5691 PWs) bands (ev): -17.5856 -17.5853 -16.5690 -16.5682 -15.6988 -15.6976 -15.4609 -15.4604 -15.0508 -15.0490 -14.7159 -14.7127 -14.5820 -14.5783 -13.4159 -13.4152 -6.1839 -6.1829 -5.4881 -5.4867 -4.3782 -4.3760 -3.5321 -3.5311 -3.1120 -3.1111 -2.7591 -2.7565 -2.1381 -2.1367 -2.0075 -2.0064 -1.6049 -1.6039 -1.0292 -1.0269 -0.4825 -0.4783 -0.3239 -0.3221 -0.0922 -0.0899 0.2026 0.2078 0.4410 0.4471 0.6944 0.6968 1.2383 1.2424 1.3722 1.3736 1.6662 1.6674 1.8942 1.8978 2.2631 2.2645 2.7828 2.7904 2.8919 2.8972 4.2590 4.2598 5.3722 5.3733 9.5700 9.5722 10.7710 10.7735 11.2158 11.2209 11.5409 11.5437 11.7467 11.7515 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 0.1753 0.2535 ( 5704 PWs) bands (ev): -17.5306 -17.5303 -16.6873 -16.6870 -15.7588 -15.7578 -15.3486 -15.3473 -14.9989 -14.9971 -14.7657 -14.7632 -14.5710 -14.5700 -13.3944 -13.3937 -6.3067 -6.3050 -5.6752 -5.6736 -3.7925 -3.7889 -3.5221 -3.5178 -3.0993 -3.0978 -2.9297 -2.9270 -2.2810 -2.2773 -2.1549 -2.1534 -1.5495 -1.5484 -0.9544 -0.9513 -0.5505 -0.5472 -0.3369 -0.3298 0.0542 0.0617 0.1627 0.1675 0.5465 0.5535 0.8297 0.8356 1.0980 1.1008 1.2580 1.2611 1.6539 1.6563 2.0340 2.0377 2.2159 2.2189 2.5441 2.5477 2.8894 2.8900 4.2882 4.2887 5.5130 5.5138 9.7331 9.7364 10.4766 10.4815 11.3028 11.3063 11.3817 11.3857 11.9328 11.9347 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 0.1753-0.2987 ( 5690 PWs) bands (ev): -17.5071 -17.5068 -16.7433 -16.7429 -15.7447 -15.7440 -15.3265 -15.3259 -14.9367 -14.9345 -14.8169 -14.8151 -14.5834 -14.5811 -13.3952 -13.3945 -6.3287 -6.3268 -5.7043 -5.7025 -3.7595 -3.7564 -3.4151 -3.4132 -2.9827 -2.9788 -2.7595 -2.7578 -2.4820 -2.4792 -2.3478 -2.3444 -1.5531 -1.5516 -0.9373 -0.9347 -0.5641 -0.5590 -0.3939 -0.3872 -0.0410 -0.0377 0.1985 0.2024 0.5670 0.5692 0.8841 0.8915 1.1372 1.1434 1.2229 1.2250 1.6933 1.6958 2.0201 2.0246 2.1780 2.1816 2.6163 2.6227 2.8275 2.8309 4.3159 4.3170 5.5920 5.5935 9.6766 9.6804 10.5222 10.5239 11.3600 11.3624 11.4320 11.4359 12.0834 12.0902 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 0.1753-0.1146 ( 5706 PWs) bands (ev): -17.5668 -17.5666 -16.6248 -16.6240 -15.6886 -15.6876 -15.4259 -15.4241 -15.0225 -15.0206 -14.7315 -14.7278 -14.6004 -14.5995 -13.4163 -13.4155 -6.1976 -6.1965 -5.5640 -5.5630 -4.2397 -4.2388 -3.5261 -3.5246 -3.0292 -3.0270 -2.5821 -2.5803 -2.2958 -2.2931 -2.1819 -2.1797 -1.6252 -1.6233 -1.0054 -1.0019 -0.5107 -0.5073 -0.3578 -0.3544 -0.1750 -0.1690 0.2587 0.2622 0.4416 0.4480 0.7138 0.7202 1.2384 1.2425 1.4318 1.4349 1.6688 1.6720 1.8747 1.8801 2.2449 2.2475 2.7923 2.7944 2.8739 2.8756 4.2883 4.2893 5.4544 5.4567 9.5287 9.5335 10.8554 10.8581 11.1988 11.2016 11.5104 11.5120 11.9322 11.9368 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 0.3506 0.1389 ( 5690 PWs) bands (ev): -17.4815 -17.4812 -16.7067 -16.7062 -15.7536 -15.7530 -15.4255 -15.4254 -15.0303 -15.0294 -14.7347 -14.7333 -14.5659 -14.5641 -13.3729 -13.3725 -6.4122 -6.4118 -5.4145 -5.4139 -3.9010 -3.8992 -3.5879 -3.5852 -3.1860 -3.1853 -3.0142 -3.0113 -2.0512 -2.0504 -1.8836 -1.8833 -1.4450 -1.4429 -1.1052 -1.1026 -0.7620 -0.7592 -0.2622 -0.2614 0.0370 0.0379 0.2061 0.2087 0.5778 0.5830 0.7206 0.7252 1.0877 1.0920 1.2051 1.2081 1.5303 1.5312 2.0277 2.0309 2.2125 2.2148 2.6226 2.6261 2.9417 2.9432 4.2017 4.2022 5.6141 5.6147 9.9963 9.9986 10.6261 10.6286 11.0703 11.0711 11.2936 11.2953 12.1772 12.1827 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 0.3506 0.3230 ( 5704 PWs) bands (ev): -17.4428 -17.4426 -16.7845 -16.7839 -15.7525 -15.7510 -15.3937 -15.3927 -14.9753 -14.9735 -14.7778 -14.7758 -14.5710 -14.5688 -13.3693 -13.3689 -6.4499 -6.4486 -5.4889 -5.4874 -3.7410 -3.7364 -3.4024 -3.3991 -3.2405 -3.2388 -2.9436 -2.9424 -2.2369 -2.2336 -2.0674 -2.0649 -1.4104 -1.4078 -1.0112 -1.0098 -0.8061 -0.8033 -0.3333 -0.3282 0.0152 0.0219 0.2896 0.2954 0.5697 0.5766 0.7837 0.7893 1.0366 1.0401 1.1512 1.1526 1.5839 1.5871 2.0469 2.0494 2.1884 2.1920 2.6294 2.6360 2.8931 2.8961 4.2278 4.2284 5.6932 5.6934 10.1390 10.1400 10.4902 10.4910 11.0538 11.0578 11.3620 11.3644 12.1863 12.1920 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 0.3506-0.2292 ( 5691 PWs) bands (ev): -17.4321 -17.4319 -16.8162 -16.8159 -15.7095 -15.7090 -15.4103 -15.4099 -14.8942 -14.8919 -14.8356 -14.8335 -14.5963 -14.5948 -13.3783 -13.3778 -6.4293 -6.4284 -5.4944 -5.4936 -3.7313 -3.7287 -3.5944 -3.5923 -2.8570 -2.8541 -2.6733 -2.6720 -2.4951 -2.4930 -2.2890 -2.2873 -1.4344 -1.4321 -1.0169 -1.0147 -0.8215 -0.8190 -0.3544 -0.3532 -0.0873 -0.0858 0.3124 0.3185 0.5312 0.5385 0.8254 0.8341 0.9403 0.9476 1.3129 1.3145 1.6370 1.6391 1.9071 1.9102 2.2616 2.2638 2.7414 2.7488 2.8648 2.8701 4.2504 4.2511 5.7444 5.7453 9.8242 9.8269 10.8356 10.8384 11.1870 11.1907 11.6595 11.6609 11.9851 11.9912 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 0.3506-0.0452 ( 5690 PWs) bands (ev): -17.4729 -17.4725 -16.7393 -16.7382 -15.7051 -15.7034 -15.4431 -15.4420 -14.9939 -14.9916 -14.7590 -14.7555 -14.5856 -14.5828 -13.3825 -13.3821 -6.3934 -6.3930 -5.4077 -5.4065 -4.0047 -4.0008 -3.5866 -3.5851 -3.0150 -3.0124 -2.7502 -2.7467 -2.2492 -2.2464 -2.0722 -2.0697 -1.4448 -1.4423 -1.1215 -1.1183 -0.7286 -0.7240 -0.3390 -0.3363 -0.1065 -0.1007 0.3823 0.3916 0.4122 0.4141 0.7453 0.7499 1.0779 1.0820 1.2904 1.2932 1.6257 1.6285 1.8878 1.8907 2.2707 2.2720 2.7769 2.7901 2.8725 2.8827 4.2222 4.2228 5.6665 5.6680 9.7302 9.7336 10.9658 10.9690 11.2218 11.2234 11.5999 11.6038 11.8150 11.8202 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 0.0026 0.0159 ( 5685 PWs) bands (ev): -17.5214 -17.5210 -16.4792 -16.4781 -15.7490 -15.7479 -15.6301 -15.6277 -14.9598 -14.9573 -14.6919 -14.6909 -14.6220 -14.6209 -13.5307 -13.5290 -5.9093 -5.9084 -5.3356 -5.3335 -4.7265 -4.7237 -3.3477 -3.3435 -3.1182 -3.1152 -2.5844 -2.5816 -2.3003 -2.2967 -2.1672 -2.1658 -1.7250 -1.7230 -0.9535 -0.9500 -0.4213 -0.4152 -0.3586 -0.3505 -0.0649 -0.0596 0.2534 0.2591 0.4691 0.4744 0.7331 0.7367 1.2358 1.2418 1.4111 1.4146 1.6640 1.6680 1.8057 1.8078 2.2617 2.2670 2.7635 2.7701 2.9002 2.9022 4.2157 4.2167 5.3447 5.3476 9.5263 9.5321 10.8404 10.8454 11.1411 11.1447 11.4924 11.4983 11.9695 11.9764 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 0.0026 0.2000 ( 5682 PWs) bands (ev): -17.4785 -17.4781 -16.5738 -16.5733 -15.7969 -15.7956 -15.5359 -15.5348 -15.0003 -14.9976 -14.6876 -14.6844 -14.5906 -14.5901 -13.4983 -13.4966 -6.0072 -6.0063 -5.6315 -5.6295 -4.1916 -4.1909 -3.4086 -3.4062 -3.0389 -3.0363 -2.7741 -2.7722 -2.4572 -2.4555 -2.0145 -2.0111 -1.6557 -1.6540 -0.9336 -0.9314 -0.4549 -0.4484 -0.3570 -0.3533 -0.0008 0.0060 0.2529 0.2590 0.4454 0.4506 0.6690 0.6748 1.1728 1.1792 1.3993 1.4045 1.7246 1.7308 1.9213 1.9255 2.2127 2.2156 2.6913 2.6953 2.7905 2.7981 4.2270 4.2280 5.4464 5.4487 9.7135 9.7181 10.4774 10.4816 11.1487 11.1520 11.6227 11.6250 12.1512 12.1568 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 0.0026-0.3523 ( 5687 PWs) bands (ev): -17.4382 -17.4378 -16.6439 -16.6433 -15.8715 -15.8704 -15.4153 -15.4124 -14.9817 -14.9807 -14.7665 -14.7632 -14.5756 -14.5736 -13.4508 -13.4489 -6.0593 -6.0583 -5.7461 -5.7440 -4.0099 -4.0068 -3.4383 -3.4353 -2.9699 -2.9645 -2.7263 -2.7215 -2.4733 -2.4705 -2.1616 -2.1583 -1.6163 -1.6142 -0.8347 -0.8302 -0.5991 -0.5940 -0.3785 -0.3736 0.0844 0.0883 0.1989 0.2025 0.5011 0.5034 0.9077 0.9095 1.0108 1.0168 1.3697 1.3753 1.7320 1.7361 1.8937 1.8961 2.3180 2.3205 2.4473 2.4559 2.7771 2.7848 4.2553 4.2559 5.5332 5.5349 9.8176 9.8179 10.4103 10.4151 11.2104 11.2142 11.5721 11.5754 12.1364 12.1417 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 0.0026-0.1682 ( 5702 PWs) bands (ev): -17.4873 -17.4868 -16.5433 -16.5422 -15.8691 -15.8683 -15.4693 -15.4681 -14.9067 -14.9050 -14.7953 -14.7930 -14.6126 -14.6101 -13.4817 -13.4800 -5.8555 -5.8543 -5.7033 -5.7025 -4.3957 -4.3935 -3.4144 -3.4106 -2.9098 -2.9054 -2.6062 -2.6027 -2.4723 -2.4695 -2.1743 -2.1710 -1.7102 -1.7084 -0.9109 -0.9058 -0.5155 -0.5100 -0.3463 -0.3411 0.0104 0.0172 0.2328 0.2408 0.5248 0.5325 0.8691 0.8739 1.1800 1.1842 1.2975 1.3008 1.6676 1.6714 1.8074 1.8099 2.3037 2.3075 2.6627 2.6723 2.8039 2.8131 4.2450 4.2465 5.4331 5.4360 9.6240 9.6295 10.7088 10.7101 11.2516 11.2546 11.5254 11.5295 11.9407 11.9429 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 0.1779 0.0854 ( 5693 PWs) bands (ev): -17.4538 -17.4533 -16.5847 -16.5833 -15.7192 -15.7173 -15.6664 -15.6650 -14.9385 -14.9361 -14.7216 -14.7193 -14.5905 -14.5887 -13.5054 -13.5044 -6.2031 -6.2022 -5.2085 -5.2063 -4.3600 -4.3570 -3.3859 -3.3836 -3.1421 -3.1390 -2.8165 -2.8134 -2.2856 -2.2829 -2.0621 -2.0598 -1.6783 -1.6755 -0.8765 -0.8727 -0.5322 -0.5281 -0.3365 -0.3286 0.0113 0.0194 0.2695 0.2725 0.5003 0.5026 0.7658 0.7721 1.1357 1.1440 1.2795 1.2822 1.6386 1.6402 1.8183 1.8212 2.2595 2.2620 2.7445 2.7528 2.8421 2.8466 4.1623 4.1630 5.4576 5.4609 9.6618 9.6678 10.8263 10.8293 11.4307 11.4350 11.6082 11.6135 12.0926 12.0958 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 0.1779 0.2694 ( 5693 PWs) bands (ev): -17.4028 -17.4024 -16.6750 -16.6746 -15.8314 -15.8301 -15.4871 -15.4847 -14.9905 -14.9881 -14.7592 -14.7564 -14.5616 -14.5596 -13.4486 -13.4472 -6.1541 -6.1523 -5.5863 -5.5838 -3.9233 -3.9205 -3.6308 -3.6288 -3.0420 -3.0372 -2.8583 -2.8559 -2.3264 -2.3245 -1.9158 -1.9127 -1.6019 -1.5993 -0.8806 -0.8778 -0.5413 -0.5343 -0.2803 -0.2786 -0.0522 -0.0463 0.2365 0.2401 0.5235 0.5282 0.7865 0.7921 1.0147 1.0192 1.3754 1.3794 1.5637 1.5677 1.9467 1.9519 2.2122 2.2146 2.5605 2.5657 2.8190 2.8249 4.1778 4.1784 5.5433 5.5454 9.9744 9.9772 10.4103 10.4144 11.1920 11.1956 11.6003 11.6048 12.3551 12.3627 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 0.1779-0.2828 ( 5688 PWs) bands (ev): -17.3879 -17.3874 -16.7023 -16.7016 -15.8683 -15.8671 -15.4113 -15.4087 -14.9547 -14.9538 -14.8129 -14.8107 -14.5781 -14.5761 -13.4400 -13.4387 -6.1108 -6.1095 -5.6292 -5.6277 -4.0242 -4.0220 -3.5906 -3.5873 -2.9441 -2.9414 -2.6603 -2.6575 -2.3392 -2.3382 -2.1373 -2.1345 -1.6374 -1.6350 -0.8602 -0.8564 -0.5398 -0.5322 -0.3140 -0.3116 -0.1046 -0.1016 0.2648 0.2695 0.5265 0.5307 0.8036 0.8068 1.1198 1.1228 1.2891 1.2951 1.6117 1.6153 1.8138 1.8197 2.3204 2.3227 2.5055 2.5177 2.8278 2.8370 4.2113 4.2127 5.6021 5.6044 9.9284 9.9325 10.5183 10.5206 11.2715 11.2755 11.6669 11.6702 12.3138 12.3184 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 0.1779-0.0987 ( 5695 PWs) bands (ev): -17.4418 -17.4413 -16.6089 -16.6075 -15.8251 -15.8238 -15.5269 -15.5252 -14.8886 -14.8870 -14.7778 -14.7754 -14.6156 -14.6129 -13.4955 -13.4944 -6.1727 -6.1721 -5.2471 -5.2466 -4.3875 -4.3854 -3.4813 -3.4790 -2.8973 -2.8945 -2.6058 -2.6031 -2.4901 -2.4865 -2.1449 -2.1417 -1.7370 -1.7343 -0.8210 -0.8159 -0.6411 -0.6356 -0.3150 -0.3111 -0.0466 -0.0401 0.2779 0.2853 0.5472 0.5537 0.8150 0.8188 1.1277 1.1309 1.3337 1.3417 1.5928 1.5973 1.7393 1.7448 2.3120 2.3145 2.6702 2.6766 2.8903 2.8953 4.1997 4.2012 5.5160 5.5197 9.6564 9.6627 11.0380 11.0411 11.3064 11.3095 11.7697 11.7747 11.9561 11.9610 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 0.3532 0.1548 ( 5691 PWs) bands (ev): -17.3645 -17.3641 -16.6781 -16.6772 -15.7679 -15.7661 -15.6237 -15.6215 -14.9409 -14.9391 -14.7874 -14.7861 -14.5747 -14.5730 -13.4498 -13.4484 -6.2732 -6.2724 -5.1912 -5.1892 -4.0901 -4.0876 -3.5226 -3.5209 -3.1033 -3.1018 -2.9586 -2.9558 -2.2340 -2.2313 -1.9065 -1.9041 -1.5927 -1.5895 -1.0535 -1.0499 -0.7065 -0.7005 -0.2675 -0.2609 0.0702 0.0785 0.3062 0.3107 0.6065 0.6105 0.8119 0.8212 0.9527 0.9599 1.2799 1.2841 1.4757 1.4789 1.9281 1.9296 2.2191 2.2210 2.6381 2.6424 2.8623 2.8652 4.1576 4.1586 5.6325 5.6345 10.0492 10.0532 10.7965 10.7996 11.0433 11.0451 11.5175 11.5198 12.2128 12.2202 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 0.3532 0.3389 ( 5691 PWs) bands (ev): -17.3373 -17.3369 -16.7274 -16.7266 -15.8192 -15.8179 -15.4993 -15.4966 -15.0095 -15.0069 -14.7995 -14.7971 -14.5655 -14.5629 -13.4246 -13.4233 -6.1271 -6.1261 -5.4573 -5.4554 -4.0575 -4.0551 -3.6550 -3.6541 -3.0657 -3.0637 -2.7567 -2.7554 -2.2164 -2.2142 -1.8653 -1.8632 -1.5503 -1.5472 -1.0857 -1.0838 -0.6312 -0.6224 -0.2320 -0.2269 -0.0362 -0.0318 0.1927 0.1934 0.5005 0.5055 0.7996 0.8067 1.0809 1.0860 1.2126 1.2189 1.5638 1.5701 1.8792 1.8821 2.2529 2.2542 2.5804 2.5895 2.8683 2.8750 4.1749 4.1765 5.6856 5.6867 10.2486 10.2514 10.6044 10.6072 10.8811 10.8829 11.6218 11.6242 12.1540 12.1619 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 0.3532-0.2134 ( 5712 PWs) bands (ev): -17.3271 -17.3268 -16.7521 -16.7515 -15.8160 -15.8144 -15.4999 -15.4976 -14.9489 -14.9463 -14.8057 -14.8025 -14.5914 -14.5892 -13.4486 -13.4475 -6.2182 -6.2173 -5.2942 -5.2933 -4.0185 -4.0173 -3.6817 -3.6795 -2.9554 -2.9539 -2.5854 -2.5830 -2.3734 -2.3714 -2.1369 -2.1343 -1.5843 -1.5818 -1.0799 -1.0773 -0.5927 -0.5873 -0.3011 -0.2979 -0.1439 -0.1399 0.3403 0.3469 0.5209 0.5272 0.8079 0.8159 0.9215 0.9280 1.3240 1.3294 1.6493 1.6529 1.7396 1.7421 2.3118 2.3133 2.6577 2.6690 2.8774 2.8871 4.1986 4.1999 5.7372 5.7388 10.0080 10.0110 10.9823 10.9846 11.0983 11.1024 11.7567 11.7571 12.0442 12.0527 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 0.3532-0.0293 ( 5700 PWs) bands (ev): -17.3558 -17.3554 -16.7025 -16.7013 -15.7712 -15.7693 -15.6099 -15.6082 -14.8754 -14.8746 -14.8118 -14.8090 -14.5929 -14.5901 -13.4757 -13.4746 -6.3302 -6.3293 -5.0439 -5.0428 -4.1013 -4.0972 -3.5332 -3.5318 -2.9326 -2.9280 -2.8132 -2.8088 -2.5463 -2.5432 -2.0301 -2.0271 -1.6203 -1.6187 -1.0004 -0.9965 -0.7693 -0.7626 -0.3252 -0.3184 0.0339 0.0413 0.4096 0.4164 0.6053 0.6121 0.7580 0.7641 0.9075 0.9121 1.3139 1.3196 1.5992 1.6022 1.7885 1.7905 2.2882 2.2907 2.7403 2.7467 2.8412 2.8438 4.1816 4.1823 5.6836 5.6863 9.8831 9.8871 11.1558 11.1584 11.4033 11.4054 11.5437 11.5467 11.9899 11.9938 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 = 0.2000-0.3480-0.1230 ( 5678 PWs) bands (ev): -17.3982 -17.3976 -16.6089 -16.6081 -15.7925 -15.7917 -15.5988 -15.5970 -14.9701 -14.9675 -14.8061 -14.8038 -14.5816 -14.5781 -13.4416 -13.4399 -6.1055 -6.1051 -5.2367 -5.2356 -4.3639 -4.3632 -3.5168 -3.5154 -3.0687 -3.0656 -2.7702 -2.7683 -2.2635 -2.2602 -1.9030 -1.9011 -1.5894 -1.5882 -1.2177 -1.2136 -0.6544 -0.6481 -0.2251 -0.2201 0.0087 0.0156 0.2854 0.2915 0.6323 0.6352 0.8108 0.8159 1.0041 1.0071 1.2108 1.2150 1.5911 1.5956 1.8648 1.8677 2.3081 2.3110 2.6065 2.6115 2.8762 2.8800 4.1971 4.1988 5.6370 5.6381 10.1284 10.1304 10.4834 10.4869 11.1530 11.1547 11.5430 11.5469 11.9098 11.9144 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 = 0.2000-0.3480 0.0610 ( 5701 PWs) bands (ev): -17.3922 -17.3917 -16.6358 -16.6350 -15.7702 -15.7689 -15.5645 -15.5628 -15.0368 -15.0336 -14.7685 -14.7650 -14.5801 -14.5780 -13.4563 -13.4549 -6.0074 -6.0066 -5.3226 -5.3217 -4.3964 -4.3956 -3.5429 -3.5412 -3.0727 -3.0715 -2.5994 -2.5968 -2.2701 -2.2686 -1.9130 -1.9119 -1.6435 -1.6423 -1.2121 -1.2092 -0.5918 -0.5848 -0.2321 -0.2282 -0.0642 -0.0601 0.1855 0.1881 0.4618 0.4664 0.7058 0.7118 1.1084 1.1169 1.3587 1.3637 1.6468 1.6519 1.7907 1.7970 2.2866 2.2900 2.7354 2.7478 2.8693 2.8802 4.2039 4.2053 5.6847 5.6857 9.9654 9.9662 10.6038 10.6087 11.3533 11.3553 11.5429 11.5453 11.8524 11.8584 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 = 0.2000-0.3480-0.4912 ( 5695 PWs) bands (ev): -17.3523 -17.3519 -16.7087 -16.7084 -15.7760 -15.7741 -15.5717 -15.5694 -14.9736 -14.9713 -14.7500 -14.7464 -14.6005 -14.5978 -13.4648 -13.4631 -6.2504 -6.2489 -5.1981 -5.1969 -3.9184 -3.9169 -3.6399 -3.6377 -2.9722 -2.9698 -2.7969 -2.7899 -2.3720 -2.3681 -2.1386 -2.1361 -1.6072 -1.6055 -1.1499 -1.1484 -0.6604 -0.6555 -0.3279 -0.3211 -0.0300 -0.0272 0.3766 0.3801 0.4878 0.4926 0.6744 0.6767 1.0467 1.0519 1.3159 1.3203 1.6688 1.6709 1.8807 1.8851 2.2497 2.2533 2.7579 2.7670 2.8190 2.8297 4.2291 4.2300 5.7511 5.7521 10.1144 10.1161 10.7553 10.7593 11.2187 11.2208 11.5275 11.5327 11.8912 11.8943 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 = 0.2000-0.3480-0.3071 ( 5678 PWs) bands (ev): -17.3597 -17.3592 -16.6828 -16.6821 -15.8005 -15.7991 -15.5930 -15.5915 -14.8897 -14.8889 -14.8280 -14.8262 -14.5837 -14.5829 -13.4508 -13.4489 -6.3142 -6.3131 -5.1414 -5.1408 -3.9480 -3.9466 -3.4658 -3.4632 -3.1368 -3.1347 -2.8000 -2.7974 -2.5662 -2.5624 -1.9570 -1.9538 -1.5817 -1.5803 -1.1407 -1.1373 -0.7827 -0.7760 -0.3012 -0.2942 0.1092 0.1178 0.4120 0.4201 0.5998 0.6045 0.8174 0.8240 0.9105 0.9129 1.2194 1.2256 1.6280 1.6305 1.9344 1.9366 2.2665 2.2695 2.6164 2.6198 2.8354 2.8379 4.2215 4.2222 5.7034 5.7047 10.2995 10.3012 10.6212 10.6233 11.0536 11.0544 11.4463 11.4482 11.9664 11.9695 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 = 0.2000-0.1727-0.0536 ( 5677 PWs) bands (ev): -17.4932 -17.4928 -16.4847 -16.4839 -15.7885 -15.7882 -15.5940 -15.5927 -14.9843 -14.9816 -14.7674 -14.7639 -14.5947 -14.5913 -13.4893 -13.4874 -5.7866 -5.7859 -5.4267 -5.4256 -4.7163 -4.7147 -3.4123 -3.4089 -3.0906 -3.0870 -2.5946 -2.5921 -2.2551 -2.2515 -2.0822 -2.0796 -1.6863 -1.6851 -1.1090 -1.1057 -0.5279 -0.5225 -0.2719 -0.2656 -0.0690 -0.0632 0.2753 0.2816 0.5102 0.5124 0.7582 0.7644 1.1402 1.1457 1.3985 1.4015 1.6477 1.6497 1.8005 1.8060 2.3086 2.3142 2.7869 2.7969 2.8266 2.8371 4.2344 4.2361 5.4532 5.4547 9.6764 9.6803 10.6398 10.6423 11.2350 11.2376 11.3788 11.3825 11.9554 11.9608 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 = 0.2000-0.1727 0.1305 ( 5693 PWs) bands (ev): -17.4722 -17.4719 -16.5465 -16.5462 -15.7439 -15.7427 -15.6009 -15.6003 -15.0278 -15.0250 -14.6967 -14.6935 -14.6019 -14.5998 -13.5016 -13.4999 -5.9335 -5.9321 -5.4398 -5.4384 -4.4360 -4.4351 -3.4209 -3.4176 -3.0579 -3.0541 -2.6507 -2.6454 -2.3905 -2.3898 -2.0107 -2.0092 -1.7057 -1.7044 -1.0831 -1.0810 -0.5468 -0.5428 -0.2690 -0.2651 -0.0576 -0.0535 0.2700 0.2721 0.4305 0.4338 0.5747 0.5782 1.2968 1.3016 1.3948 1.3988 1.6716 1.6767 1.8961 1.9036 2.2102 2.2166 2.7924 2.7974 2.8481 2.8540 4.2469 4.2481 5.5264 5.5282 9.7613 9.7646 10.6073 10.6102 11.0082 11.0103 11.6037 11.6063 12.0066 12.0126 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 = 0.2000-0.1727-0.4217 ( 5678 PWs) bands (ev): -17.4195 -17.4191 -16.6430 -16.6426 -15.8229 -15.8216 -15.5110 -15.5087 -14.9844 -14.9832 -14.7321 -14.7287 -14.5881 -14.5877 -13.4665 -13.4643 -6.2019 -6.2006 -5.4386 -5.4366 -3.9397 -3.9376 -3.3822 -3.3798 -3.0588 -3.0553 -2.9006 -2.8993 -2.3861 -2.3821 -2.1714 -2.1685 -1.6357 -1.6339 -0.9347 -0.9343 -0.7413 -0.7356 -0.3490 -0.3421 0.1057 0.1118 0.2883 0.2943 0.4696 0.4727 0.7420 0.7444 1.0917 1.0960 1.3417 1.3491 1.7272 1.7291 1.9873 1.9899 2.2345 2.2381 2.6000 2.6047 2.7881 2.7951 4.2781 4.2795 5.6169 5.6181 10.0463 10.0498 10.4922 10.4953 10.9312 10.9347 11.6504 11.6531 11.9504 11.9521 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 = 0.2000-0.1727-0.2377 ( 5690 PWs) bands (ev): -17.4450 -17.4445 -16.5803 -16.5794 -15.8551 -15.8544 -15.5132 -15.5117 -14.9095 -14.9084 -14.8215 -14.8200 -14.5922 -14.5893 -13.4541 -13.4520 -6.1083 -6.1075 -5.4432 -5.4416 -4.2130 -4.2099 -3.3934 -3.3910 -2.9913 -2.9871 -2.7154 -2.7117 -2.5622 -2.5579 -2.0744 -2.0707 -1.6256 -1.6244 -1.0242 -1.0204 -0.6334 -0.6288 -0.3421 -0.3357 0.0811 0.0898 0.3068 0.3148 0.5655 0.5698 0.9131 0.9175 1.0218 1.0254 1.2324 1.2370 1.6952 1.6967 1.8893 1.8918 2.3454 2.3482 2.5453 2.5515 2.8109 2.8166 4.2636 4.2648 5.5458 5.5471 9.9214 9.9252 10.5797 10.5833 11.0178 11.0203 11.6062 11.6093 11.7855 11.7877 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 0.0051 0.0318 ( 5659 PWs) bands (ev): -17.2303 -17.2297 -16.6264 -16.6253 -15.8748 -15.8730 -15.7115 -15.7084 -14.9294 -14.9278 -14.6823 -14.6814 -14.6126 -14.6116 -13.6785 -13.6772 -5.8596 -5.8595 -4.9694 -4.9682 -4.5179 -4.5166 -3.7349 -3.7321 -2.7199 -2.7185 -2.5912 -2.5882 -2.4627 -2.4602 -2.2052 -2.2040 -1.8930 -1.8901 -0.9147 -0.9111 -0.6489 -0.6440 -0.1965 -0.1926 0.0836 0.0923 0.3480 0.3582 0.4618 0.4657 0.8996 0.9037 1.1937 1.1981 1.3012 1.3037 1.5832 1.5850 1.7712 1.7731 2.1620 2.1643 2.6561 2.6596 2.8984 2.9001 4.0801 4.0808 5.4554 5.4568 9.7938 9.7981 10.9260 10.9274 11.2901 11.2921 11.7633 11.7663 11.9442 11.9462 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 0.0051 0.2159 ( 5654 PWs) bands (ev): -17.2007 -17.2002 -16.6391 -16.6384 -15.8877 -15.8867 -15.7423 -15.7411 -14.9756 -14.9732 -14.7123 -14.7104 -14.5573 -14.5554 -13.6065 -13.6053 -5.8849 -5.8835 -5.2496 -5.2477 -4.1809 -4.1779 -3.8879 -3.8868 -2.8898 -2.8850 -2.5433 -2.5396 -2.4207 -2.4169 -1.9622 -1.9583 -1.7840 -1.7826 -0.8284 -0.8252 -0.6624 -0.6584 -0.3338 -0.3290 0.1638 0.1687 0.2122 0.2153 0.4244 0.4267 0.9079 0.9129 1.0578 1.0641 1.3190 1.3256 1.6579 1.6657 1.8402 1.8487 2.1536 2.1578 2.5722 2.5764 2.8961 2.9007 4.0478 4.0489 5.5018 5.5030 10.0420 10.0453 10.7752 10.7778 11.0648 11.0668 11.7622 11.7672 12.0817 12.0883 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 0.0051-0.3364 ( 5679 PWs) bands (ev): -17.1810 -17.1806 -16.6267 -16.6262 -15.9719 -15.9697 -15.7020 -15.6991 -15.0071 -15.0065 -14.7486 -14.7472 -14.5340 -14.5329 -13.5275 -13.5263 -5.8259 -5.8244 -5.4511 -5.4492 -4.2720 -4.2699 -3.7785 -3.7755 -3.0139 -3.0123 -2.3782 -2.3766 -2.3477 -2.3448 -1.9652 -1.9622 -1.5945 -1.5935 -0.8543 -0.8513 -0.5992 -0.5976 -0.4111 -0.4064 0.0089 0.0141 0.2780 0.2827 0.3568 0.3589 0.9273 0.9307 0.9723 0.9760 1.4551 1.4598 1.7074 1.7111 1.8104 1.8136 2.1409 2.1447 2.4428 2.4445 2.9114 2.9133 4.0420 4.0425 5.5465 5.5475 10.2134 10.2156 10.6521 10.6546 11.1092 11.1110 11.6396 11.6436 12.1202 12.1229 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 0.0051-0.1523 ( 5669 PWs) bands (ev): -17.2125 -17.2119 -16.6114 -16.6105 -15.9561 -15.9552 -15.6728 -15.6719 -14.9602 -14.9589 -14.7325 -14.7320 -14.5832 -14.5815 -13.5931 -13.5920 -5.7924 -5.7915 -5.2736 -5.2717 -4.4688 -4.4671 -3.6959 -3.6913 -2.8287 -2.8259 -2.4224 -2.4208 -2.3556 -2.3529 -2.1463 -2.1440 -1.8605 -1.8579 -0.9530 -0.9490 -0.5735 -0.5668 -0.1194 -0.1133 -0.0626 -0.0597 0.2943 0.2986 0.3749 0.3827 0.9875 0.9911 1.1325 1.1375 1.3660 1.3701 1.5735 1.5789 1.7863 1.7931 2.1170 2.1179 2.6111 2.6181 2.8795 2.8842 4.0677 4.0691 5.4983 5.4998 9.9327 9.9363 10.8853 10.8856 11.2470 11.2504 11.5985 11.6034 11.9566 11.9584 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 0.1804 0.1012 ( 5658 PWs) bands (ev): -17.1737 -17.1733 -16.6642 -16.6630 -15.8583 -15.8569 -15.7575 -15.7562 -14.9280 -14.9267 -14.7337 -14.7315 -14.5997 -14.5978 -13.6378 -13.6366 -5.9423 -5.9413 -4.8737 -4.8724 -4.3249 -4.3236 -3.8672 -3.8647 -2.8142 -2.8109 -2.6582 -2.6549 -2.4554 -2.4539 -2.1277 -2.1257 -1.8115 -1.8079 -0.9153 -0.9138 -0.6165 -0.6147 -0.3324 -0.3258 0.2106 0.2191 0.3441 0.3499 0.5367 0.5407 0.8708 0.8748 1.0236 1.0295 1.3024 1.3044 1.6181 1.6226 1.7514 1.7571 2.1680 2.1701 2.6308 2.6366 2.8609 2.8651 4.0709 4.0716 5.5205 5.5224 9.8849 9.8885 11.1059 11.1084 11.2614 11.2642 11.7979 11.8030 12.0885 12.0904 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 0.1804 0.2853 ( 5675 PWs) bands (ev): -17.1468 -17.1465 -16.6633 -16.6625 -15.9153 -15.9133 -15.7425 -15.7405 -14.9768 -14.9749 -14.7833 -14.7817 -14.5540 -14.5526 -13.5441 -13.5433 -5.8558 -5.8544 -5.2417 -5.2404 -4.2427 -4.2409 -3.8884 -3.8867 -2.9949 -2.9922 -2.5802 -2.5773 -2.2523 -2.2502 -1.8190 -1.8140 -1.7646 -1.7623 -0.9155 -0.9113 -0.6615 -0.6598 -0.2748 -0.2705 0.0774 0.0812 0.2387 0.2425 0.5125 0.5146 0.8355 0.8416 0.9897 0.9950 1.4257 1.4302 1.6114 1.6166 1.8255 1.8318 2.0984 2.1034 2.4734 2.4775 2.9173 2.9208 4.0452 4.0461 5.5567 5.5582 10.1783 10.1815 10.8061 10.8091 10.9989 11.0010 11.9181 11.9222 12.0454 12.0493 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 0.1804-0.2669 ( 5676 PWs) bands (ev): -17.1447 -17.1443 -16.6490 -16.6484 -15.9678 -15.9661 -15.7122 -15.7102 -14.9920 -14.9912 -14.7718 -14.7715 -14.5436 -14.5420 -13.5427 -13.5421 -5.8043 -5.8033 -5.2808 -5.2790 -4.3627 -4.3614 -3.7765 -3.7719 -3.0461 -3.0445 -2.4930 -2.4903 -2.2106 -2.2079 -1.9640 -1.9585 -1.6500 -1.6492 -0.8866 -0.8836 -0.7277 -0.7216 -0.1475 -0.1421 -0.0248 -0.0215 0.1543 0.1589 0.4285 0.4348 0.8697 0.8719 1.0429 1.0470 1.4596 1.4634 1.5877 1.5944 1.7154 1.7215 2.1641 2.1664 2.4767 2.4816 2.9509 2.9544 4.0645 4.0663 5.6095 5.6112 10.1825 10.1860 10.8816 10.8843 11.1177 11.1222 11.8973 11.9007 12.0654 12.0708 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 0.1804-0.0828 ( 5671 PWs) bands (ev): -17.1716 -17.1712 -16.6505 -16.6494 -15.9258 -15.9251 -15.7108 -15.7098 -14.9490 -14.9478 -14.7147 -14.7134 -14.5925 -14.5897 -13.6361 -13.6354 -5.9084 -5.9071 -4.8633 -4.8616 -4.4931 -4.4913 -3.7357 -3.7324 -2.8788 -2.8764 -2.6469 -2.6442 -2.2921 -2.2889 -2.1608 -2.1570 -1.8706 -1.8677 -0.9193 -0.9170 -0.6182 -0.6140 -0.2576 -0.2524 0.1222 0.1279 0.2869 0.2920 0.4429 0.4482 0.9275 0.9337 1.0875 1.0900 1.3623 1.3676 1.4998 1.5042 1.7242 1.7300 2.1935 2.1948 2.6269 2.6325 2.9095 2.9124 4.0918 4.0934 5.5711 5.5733 9.9118 9.9155 11.2102 11.2143 11.4089 11.4124 11.7022 11.7044 11.9950 11.9979 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 0.3557 0.1707 ( 5689 PWs) bands (ev): -17.1435 -17.1431 -16.5885 -16.5875 -15.9795 -15.9784 -15.7355 -15.7345 -14.9333 -14.9321 -14.8070 -14.8044 -14.6210 -14.6183 -13.5657 -13.5643 -5.8237 -5.8228 -4.8303 -4.8290 -4.4400 -4.4388 -3.8294 -3.8279 -2.9020 -2.8990 -2.6763 -2.6729 -2.4681 -2.4674 -1.9846 -1.9838 -1.7327 -1.7310 -1.0495 -1.0473 -0.7604 -0.7571 -0.2033 -0.1968 0.1706 0.1758 0.3821 0.3877 0.6564 0.6604 0.7536 0.7617 1.0083 1.0116 1.4342 1.4396 1.4779 1.4810 1.8082 1.8115 2.1187 2.1198 2.4922 2.4967 2.8933 2.8960 4.1053 4.1063 5.6349 5.6360 10.1711 10.1734 11.0154 11.0181 11.2217 11.2234 11.6939 11.6979 12.0485 12.0533 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 0.3557 0.3548 ( 5691 PWs) bands (ev): -17.1374 -17.1369 -16.5743 -16.5736 -16.0052 -16.0043 -15.7335 -15.7329 -14.9753 -14.9735 -14.8204 -14.8198 -14.5766 -14.5759 -13.5418 -13.5410 -5.6507 -5.6495 -5.1101 -5.1088 -4.4965 -4.4949 -3.7914 -3.7878 -3.0791 -3.0756 -2.5769 -2.5756 -2.2525 -2.2509 -1.8364 -1.8322 -1.7243 -1.7225 -1.0195 -1.0176 -0.8255 -0.8212 -0.1272 -0.1232 0.0854 0.0906 0.2341 0.2373 0.5143 0.5239 0.7996 0.8016 1.0661 1.0708 1.4238 1.4267 1.5260 1.5276 1.7518 1.7560 2.1275 2.1300 2.4764 2.4794 2.9531 2.9565 4.1004 4.1020 5.6730 5.6740 10.3159 10.3187 10.8645 10.8679 11.2275 11.2289 11.6721 11.6766 12.0359 12.0391 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 0.3557-0.1975 ( 5701 PWs) bands (ev): -17.1320 -17.1317 -16.5830 -16.5825 -16.0076 -16.0068 -15.7466 -15.7458 -14.9888 -14.9882 -14.7475 -14.7461 -14.5825 -14.5799 -13.5849 -13.5843 -5.7854 -5.7840 -4.8165 -4.8144 -4.4957 -4.4945 -3.8210 -3.8169 -3.0825 -3.0794 -2.5791 -2.5755 -2.3664 -2.3647 -1.9441 -1.9409 -1.6863 -1.6858 -1.0200 -1.0169 -0.6919 -0.6874 -0.2732 -0.2700 0.1011 0.1047 0.2259 0.2308 0.4770 0.4820 0.8135 0.8172 1.0329 1.0360 1.4215 1.4239 1.4905 1.4936 1.6927 1.6953 2.2073 2.2090 2.6071 2.6117 2.9576 2.9612 4.1139 4.1152 5.7259 5.7271 10.2739 10.2762 11.0254 11.0267 11.3838 11.3855 11.7809 11.7858 12.0748 12.0784 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 0.3557-0.0134 ( 5675 PWs) bands (ev): -17.1381 -17.1378 -16.5973 -16.5963 -15.9848 -15.9839 -15.7428 -15.7411 -14.9594 -14.9585 -14.7377 -14.7364 -14.6077 -14.6071 -13.6128 -13.6109 -5.9006 -5.8995 -4.5517 -4.5499 -4.4361 -4.4344 -3.8796 -3.8786 -2.9620 -2.9569 -2.8282 -2.8258 -2.3608 -2.3591 -2.0105 -2.0080 -1.7724 -1.7704 -1.0501 -1.0453 -0.7302 -0.7270 -0.2910 -0.2826 0.2314 0.2368 0.3287 0.3364 0.5998 0.6048 0.7479 0.7517 0.9915 0.9954 1.3950 1.4018 1.5471 1.5528 1.6887 1.6911 2.2094 2.2112 2.6351 2.6398 2.8820 2.8844 4.1217 4.1223 5.6860 5.6876 10.1355 10.1374 11.1742 11.1760 11.4125 11.4154 11.8454 11.8489 12.0271 12.0280 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 = 0.4000-0.3455-0.1071 ( 5677 PWs) bands (ev): -17.1844 -17.1837 -16.4791 -16.4784 -16.0617 -16.0615 -15.7057 -15.7048 -14.9353 -14.9335 -14.8244 -14.8218 -14.6294 -14.6272 -13.5591 -13.5579 -5.6017 -5.6014 -4.9825 -4.9812 -4.6616 -4.6594 -3.6942 -3.6905 -2.9125 -2.9074 -2.6196 -2.6156 -2.4558 -2.4543 -1.9892 -1.9877 -1.7520 -1.7508 -1.1433 -1.1407 -0.7362 -0.7315 -0.1651 -0.1612 0.1289 0.1298 0.3605 0.3644 0.6277 0.6339 0.7707 0.7767 1.1246 1.1310 1.3200 1.3270 1.6130 1.6206 1.7561 1.7607 2.1252 2.1274 2.4892 2.4929 2.9052 2.9070 4.1278 4.1289 5.6379 5.6386 10.2518 10.2548 10.7284 10.7310 11.3609 11.3630 11.5731 11.5771 12.0261 12.0288 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 = 0.4000-0.3455 0.0769 ( 5694 PWs) bands (ev): -17.1827 -17.1821 -16.4869 -16.4866 -16.0449 -16.0446 -15.7278 -15.7259 -14.9793 -14.9772 -14.7652 -14.7643 -14.6003 -14.5990 -13.5988 -13.5971 -5.5749 -5.5739 -4.8902 -4.8887 -4.6933 -4.6917 -3.7528 -3.7488 -3.0878 -3.0829 -2.5802 -2.5761 -2.3204 -2.3191 -1.8933 -1.8910 -1.8210 -1.8188 -1.0657 -1.0633 -0.7616 -0.7576 -0.2213 -0.2178 0.1470 0.1500 0.2464 0.2516 0.5124 0.5169 0.7219 0.7247 1.1636 1.1704 1.4190 1.4265 1.5562 1.5643 1.6823 1.6876 2.1529 2.1548 2.6544 2.6590 2.9177 2.9222 4.1270 4.1280 5.6857 5.6865 10.2848 10.2882 10.6916 10.6934 11.4860 11.4889 11.7667 11.7736 11.8941 11.8970 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 = 0.4000-0.3455-0.4753 ( 5705 PWs) bands (ev): -17.1603 -17.1599 -16.5087 -16.5086 -16.0491 -16.0482 -15.7561 -15.7551 -15.0022 -15.0014 -14.7022 -14.7005 -14.6025 -14.6018 -13.5960 -13.5946 -5.8025 -5.8020 -4.8517 -4.8497 -4.2381 -4.2365 -3.9166 -3.9146 -3.0451 -3.0438 -2.7995 -2.7972 -2.2706 -2.2697 -1.9846 -1.9828 -1.7123 -1.7111 -1.0260 -1.0225 -0.7071 -0.7055 -0.3180 -0.3109 0.1385 0.1413 0.2012 0.2059 0.5261 0.5309 0.7610 0.7666 1.0785 1.0814 1.3277 1.3385 1.6458 1.6529 1.7019 1.7045 2.2118 2.2141 2.6234 2.6253 2.9343 2.9354 4.1344 4.1354 5.7333 5.7339 10.4089 10.4103 10.8695 10.8712 11.2845 11.2870 11.8463 11.8511 12.0080 12.0119 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 = 0.4000-0.3455-0.2912 ( 5691 PWs) bands (ev): -17.1621 -17.1616 -16.5008 -16.5003 -16.0695 -16.0686 -15.7288 -15.7268 -14.9795 -14.9790 -14.7671 -14.7649 -14.6056 -14.6032 -13.5584 -13.5563 -5.8325 -5.8321 -4.8588 -4.8571 -4.3694 -4.3679 -3.7732 -3.7725 -2.9542 -2.9490 -2.7930 -2.7900 -2.3950 -2.3930 -1.9100 -1.9069 -1.7450 -1.7417 -1.1444 -1.1385 -0.7569 -0.7531 -0.2013 -0.1937 0.1110 0.1144 0.3375 0.3398 0.6449 0.6528 0.7723 0.7786 1.0315 1.0346 1.3205 1.3290 1.6486 1.6570 1.7717 1.7749 2.1759 2.1789 2.4772 2.4797 2.9056 2.9075 4.1372 4.1379 5.6838 5.6846 10.3799 10.3814 10.9589 10.9598 11.0920 11.0938 11.6372 11.6407 12.0359 12.0375 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 = 0.4000-0.1702-0.0377 ( 5662 PWs) bands (ev): -17.2333 -17.2326 -16.5301 -16.5292 -15.9733 -15.9727 -15.6903 -15.6879 -14.9316 -14.9298 -14.7567 -14.7545 -14.6227 -14.6216 -13.6243 -13.6223 -5.5986 -5.5976 -5.1310 -5.1286 -4.6431 -4.6411 -3.6828 -3.6783 -2.8272 -2.8218 -2.5803 -2.5762 -2.3529 -2.3504 -2.1578 -2.1551 -1.8479 -1.8468 -1.0893 -1.0863 -0.6448 -0.6388 -0.1486 -0.1435 0.0300 0.0366 0.3443 0.3500 0.5319 0.5361 0.8316 0.8371 1.2002 1.2064 1.3821 1.3888 1.5650 1.5706 1.7489 1.7542 2.1340 2.1359 2.6982 2.7036 2.8363 2.8404 4.1131 4.1142 5.5196 5.5204 9.9735 9.9772 10.6508 10.6528 11.3872 11.3906 11.7411 11.7452 11.8838 11.8850 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 = 0.4000-0.1702 0.1464 ( 5669 PWs) bands (ev): -17.2184 -17.2178 -16.5485 -16.5480 -15.9515 -15.9508 -15.7358 -15.7337 -14.9794 -14.9769 -14.6804 -14.6796 -14.6035 -14.6026 -13.6409 -13.6392 -5.7167 -5.7154 -5.1367 -5.1344 -4.3456 -4.3437 -3.7994 -3.7973 -2.9240 -2.9200 -2.7061 -2.7023 -2.2870 -2.2846 -1.9973 -1.9949 -1.8754 -1.8742 -0.9540 -0.9508 -0.7060 -0.7036 -0.2306 -0.2264 0.0644 0.0682 0.2909 0.2962 0.4569 0.4599 0.7720 0.7739 1.2162 1.2180 1.3182 1.3264 1.6398 1.6435 1.7690 1.7770 2.1628 2.1660 2.6598 2.6617 2.9096 2.9126 4.1122 4.1135 5.5748 5.5757 10.0827 10.0858 10.7680 10.7688 11.1437 11.1481 11.8842 11.8911 11.9593 11.9634 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 = 0.4000-0.1702-0.4059 ( 5690 PWs) bands (ev): -17.1885 -17.1881 -16.5499 -16.5496 -16.0069 -16.0051 -15.7369 -15.7345 -15.0101 -15.0095 -14.7196 -14.7174 -14.5604 -14.5584 -13.5606 -13.5587 -5.8348 -5.8337 -5.2385 -5.2365 -4.1729 -4.1700 -3.8204 -3.8192 -3.0037 -2.9994 -2.6738 -2.6701 -2.1582 -2.1531 -2.1178 -2.1154 -1.6408 -1.6400 -0.9047 -0.8995 -0.7411 -0.7382 -0.3194 -0.3117 0.0276 0.0336 0.2510 0.2523 0.4788 0.4833 0.8300 0.8360 1.0603 1.0632 1.3530 1.3616 1.7087 1.7122 1.8083 1.8144 2.2191 2.2232 2.4703 2.4722 2.9117 2.9132 4.1078 4.1097 5.6173 5.6179 10.2990 10.3009 10.7724 10.7746 11.1538 11.1558 11.5540 11.5582 12.0148 12.0172 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 = 0.4000-0.1702-0.2218 ( 5688 PWs) bands (ev): -17.2051 -17.2046 -16.5271 -16.5265 -16.0281 -16.0268 -15.6943 -15.6926 -14.9810 -14.9800 -14.7618 -14.7599 -14.5919 -14.5902 -13.5459 -13.5444 -5.7176 -5.7164 -5.2980 -5.2956 -4.4247 -4.4231 -3.6847 -3.6810 -2.8747 -2.8714 -2.5976 -2.5955 -2.3165 -2.3133 -2.0622 -2.0575 -1.7546 -1.7526 -1.0792 -1.0756 -0.5954 -0.5901 -0.2300 -0.2245 0.0073 0.0102 0.3075 0.3097 0.5399 0.5415 0.8668 0.8686 1.0970 1.1025 1.3409 1.3471 1.6958 1.7020 1.7934 1.8013 2.1327 2.1353 2.4941 2.4988 2.8861 2.8879 4.1054 4.1062 5.5608 5.5617 10.1964 10.1988 10.6351 10.6375 11.3302 11.3362 11.4838 11.4861 11.9961 11.9988 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 4.8763 ev ! total energy = -305.71106197 Ry Harris-Foulkes estimate = -305.71106197 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.73492740 Ry hartree contribution = 126.24386578 Ry xc contribution = -86.16367316 Ry ewald contribution = -163.05632720 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file SiO2.save init_run : 10.66s CPU 5.65s WALL ( 1 calls) electrons : 507.20s CPU 273.55s WALL ( 1 calls) Called by init_run: wfcinit : 9.40s CPU 4.88s WALL ( 1 calls) potinit : 0.23s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 431.79s CPU 233.44s WALL ( 18 calls) sum_band : 69.76s CPU 36.87s WALL ( 18 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 19 calls) v_h : 0.02s CPU 0.01s WALL ( 19 calls) v_xc : 0.23s CPU 0.12s WALL ( 19 calls) newd : 5.28s CPU 3.03s WALL ( 19 calls) mix_rho : 0.18s CPU 0.10s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.51s CPU 0.78s WALL ( 1887 calls) cegterg : 415.64s CPU 225.19s WALL ( 918 calls) Called by sum_band: sum_band:bec : 16.10s CPU 8.20s WALL ( 918 calls) addusdens : 1.69s CPU 1.16s WALL ( 18 calls) Called by *egterg: h_psi : 247.68s CPU 132.64s WALL ( 3550 calls) s_psi : 27.58s CPU 14.20s WALL ( 3550 calls) g_psi : 0.48s CPU 0.25s WALL ( 2581 calls) cdiaghg : 99.18s CPU 56.14s WALL ( 3499 calls) cegterg:over : 19.66s CPU 10.36s WALL ( 2581 calls) cegterg:upda : 12.81s CPU 6.83s WALL ( 2581 calls) cegterg:last : 3.85s CPU 2.34s WALL ( 918 calls) cdiaghg:chol : 5.59s CPU 3.20s WALL ( 3499 calls) cdiaghg:inve : 3.63s CPU 2.06s WALL ( 3499 calls) cdiaghg:para : 6.54s CPU 3.79s WALL ( 6998 calls) Called by h_psi: h_psi:vloc : 190.01s CPU 102.68s WALL ( 3550 calls) h_psi:vnl : 56.95s CPU 29.57s WALL ( 3550 calls) add_vuspsi : 33.33s CPU 17.22s WALL ( 3550 calls) General routines calbec : 32.29s CPU 16.80s WALL ( 4468 calls) fft : 0.64s CPU 0.37s WALL ( 573 calls) ffts : 0.11s CPU 0.05s WALL ( 148 calls) fftw : 212.23s CPU 114.29s WALL ( 918100 calls) interpolate : 0.22s CPU 0.12s WALL ( 148 calls) Parallel routines fft_scatter : 110.73s CPU 59.29s WALL ( 918821 calls) PWSCF : 8m43.43s CPU 4m47.00s WALL This run was terminated on: 4:29:41 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=