Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:50 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 60 35 10 2476 1083 169 Max 61 36 11 2481 1108 173 Sum 2175 1263 365 89213 39437 6177 bravais-lattice index = 14 lattice parameter (alat) = 9.3370 a.u. unit-cell volume = 906.4755 (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)= 9.337047 celldm(2)= 1.077262 celldm(3)= 1.175704 celldm(4)= -0.208233 celldm(5)= 0.075256 celldm(6)= -0.437756 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.471578 0.968559 0.000000 ) a(3) = ( 0.088478 -0.229218 1.149744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.486886 0.020113 ) b(2) = ( 0.000000 1.032461 0.205836 ) b(3) = ( 0.000000 0.000000 0.869759 ) 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 0.2174397), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4348794), wk = 0.0100000 k( 4) = ( 0.0000000 0.2064923 0.0411671), wk = 0.0200000 k( 5) = ( 0.0000000 0.2064923 0.2586068), wk = 0.0200000 k( 6) = ( 0.0000000 0.2064923 -0.3937122), wk = 0.0200000 k( 7) = ( 0.0000000 0.2064923 -0.1762725), wk = 0.0200000 k( 8) = ( 0.0000000 0.4129846 0.0823343), wk = 0.0200000 k( 9) = ( 0.0000000 0.4129846 0.2997739), wk = 0.0200000 k( 10) = ( 0.0000000 0.4129846 -0.3525451), wk = 0.0200000 k( 11) = ( 0.0000000 0.4129846 -0.1351054), wk = 0.0200000 k( 12) = ( 0.2000000 0.0973773 0.0040226), wk = 0.0200000 k( 13) = ( 0.2000000 0.0973773 0.2214623), wk = 0.0200000 k( 14) = ( 0.2000000 0.0973773 -0.4308568), wk = 0.0200000 k( 15) = ( 0.2000000 0.0973773 -0.2134171), wk = 0.0200000 k( 16) = ( 0.2000000 0.3038696 0.0451897), wk = 0.0200000 k( 17) = ( 0.2000000 0.3038696 0.2626294), wk = 0.0200000 k( 18) = ( 0.2000000 0.3038696 -0.3896896), wk = 0.0200000 k( 19) = ( 0.2000000 0.3038696 -0.1722500), wk = 0.0200000 k( 20) = ( 0.2000000 0.5103619 0.0863568), wk = 0.0200000 k( 21) = ( 0.2000000 0.5103619 0.3037965), wk = 0.0200000 k( 22) = ( 0.2000000 0.5103619 -0.3485225), wk = 0.0200000 k( 23) = ( 0.2000000 0.5103619 -0.1310828), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3156073 -0.0783117), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3156073 0.1391280), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3156073 -0.5131910), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3156073 -0.2957514), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1091150 -0.0371446), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1091150 0.1802951), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1091150 -0.4720239), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1091150 -0.2545842), wk = 0.0200000 k( 32) = ( 0.4000000 0.1947546 0.0080452), wk = 0.0200000 k( 33) = ( 0.4000000 0.1947546 0.2254848), wk = 0.0200000 k( 34) = ( 0.4000000 0.1947546 -0.4268342), wk = 0.0200000 k( 35) = ( 0.4000000 0.1947546 -0.2093945), wk = 0.0200000 k( 36) = ( 0.4000000 0.4012469 0.0492123), wk = 0.0200000 k( 37) = ( 0.4000000 0.4012469 0.2666520), wk = 0.0200000 k( 38) = ( 0.4000000 0.4012469 -0.3856671), wk = 0.0200000 k( 39) = ( 0.4000000 0.4012469 -0.1682274), wk = 0.0200000 k( 40) = ( 0.4000000 0.6077391 0.0903794), wk = 0.0200000 k( 41) = ( 0.4000000 0.6077391 0.3078191), wk = 0.0200000 k( 42) = ( 0.4000000 0.6077391 -0.3444999), wk = 0.0200000 k( 43) = ( 0.4000000 0.6077391 -0.1270603), wk = 0.0200000 k( 44) = ( 0.4000000 -0.2182300 -0.0742891), wk = 0.0200000 k( 45) = ( 0.4000000 -0.2182300 0.1431506), wk = 0.0200000 k( 46) = ( 0.4000000 -0.2182300 -0.5091685), wk = 0.0200000 k( 47) = ( 0.4000000 -0.2182300 -0.2917288), wk = 0.0200000 k( 48) = ( 0.4000000 -0.0117377 -0.0331220), wk = 0.0200000 k( 49) = ( 0.4000000 -0.0117377 0.1843177), wk = 0.0200000 k( 50) = ( 0.4000000 -0.0117377 -0.4680013), wk = 0.0200000 k( 51) = ( 0.4000000 -0.0117377 -0.2505617), 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: 89213 G-vectors FFT dimensions: ( 54, 60, 64) Smooth grid: 39437 G-vectors FFT dimensions: ( 45, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 288, 76) NL pseudopotentials 0.54 Mb ( 144, 248) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2480) G-vector shells 0.02 Mb ( 2400) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 288, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 0.79 Mb ( 6480, 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 8.6 secs per-process dynamical memory: 4.4 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 26.3 secs total energy = -304.69978659 Ry Harris-Foulkes estimate = -306.83602564 Ry estimated scf accuracy < 3.04170015 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 3.4 total cpu time spent up to now is 44.8 secs total energy = -305.51531610 Ry Harris-Foulkes estimate = -306.67752696 Ry estimated scf accuracy < 2.31618470 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-03, avg # of iterations = 1.1 total cpu time spent up to now is 56.0 secs total energy = -305.49867041 Ry Harris-Foulkes estimate = -305.70653591 Ry estimated scf accuracy < 0.31695525 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 4.6 total cpu time spent up to now is 77.2 secs total energy = -306.03832662 Ry Harris-Foulkes estimate = -306.25107029 Ry estimated scf accuracy < 0.84967373 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 88.1 secs total energy = -305.94372376 Ry Harris-Foulkes estimate = -306.05115810 Ry estimated scf accuracy < 0.44525171 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 102.3 secs total energy = -305.99713715 Ry Harris-Foulkes estimate = -306.00360159 Ry estimated scf accuracy < 0.05943675 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-05, avg # of iterations = 1.1 total cpu time spent up to now is 113.4 secs total energy = -305.98856827 Ry Harris-Foulkes estimate = -305.99885635 Ry estimated scf accuracy < 0.04412747 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 1.0 total cpu time spent up to now is 124.3 secs total energy = -305.98668285 Ry Harris-Foulkes estimate = -305.99101922 Ry estimated scf accuracy < 0.01817445 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 5.4 total cpu time spent up to now is 140.8 secs total energy = -305.98919642 Ry Harris-Foulkes estimate = -305.98960827 Ry estimated scf accuracy < 0.00298625 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-06, avg # of iterations = 6.0 total cpu time spent up to now is 158.6 secs total energy = -305.98899228 Ry Harris-Foulkes estimate = -305.98964963 Ry estimated scf accuracy < 0.00128177 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 4.1 total cpu time spent up to now is 175.7 secs total energy = -305.98937413 Ry Harris-Foulkes estimate = -305.98935870 Ry estimated scf accuracy < 0.00005914 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 3.8 total cpu time spent up to now is 191.5 secs total energy = -305.98962961 Ry Harris-Foulkes estimate = -305.98943642 Ry estimated scf accuracy < 0.00018924 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 3.7 total cpu time spent up to now is 210.7 secs total energy = -305.98957196 Ry Harris-Foulkes estimate = -305.98972683 Ry estimated scf accuracy < 0.00117726 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 1.0 total cpu time spent up to now is 221.7 secs total energy = -305.98936045 Ry Harris-Foulkes estimate = -305.98957647 Ry estimated scf accuracy < 0.00087203 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 239.5 secs total energy = -305.98943995 Ry Harris-Foulkes estimate = -305.98942611 Ry estimated scf accuracy < 0.00018765 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 1.0 total cpu time spent up to now is 250.5 secs total energy = -305.98930081 Ry Harris-Foulkes estimate = -305.98944025 Ry estimated scf accuracy < 0.00021740 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 268.6 secs total energy = -305.98936306 Ry Harris-Foulkes estimate = -305.98938250 Ry estimated scf accuracy < 0.00004625 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-08, avg # of iterations = 1.2 total cpu time spent up to now is 279.7 secs total energy = -305.98936581 Ry Harris-Foulkes estimate = -305.98936612 Ry estimated scf accuracy < 0.00001091 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 296.8 secs total energy = -305.98936671 Ry Harris-Foulkes estimate = -305.98937045 Ry estimated scf accuracy < 0.00000615 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-09, avg # of iterations = 3.4 total cpu time spent up to now is 314.2 secs total energy = -305.98936826 Ry Harris-Foulkes estimate = -305.98936986 Ry estimated scf accuracy < 0.00000438 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-09, avg # of iterations = 1.0 total cpu time spent up to now is 324.7 secs total energy = -305.98936785 Ry Harris-Foulkes estimate = -305.98936845 Ry estimated scf accuracy < 0.00000142 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 341.7 secs total energy = -305.98936854 Ry Harris-Foulkes estimate = -305.98936863 Ry estimated scf accuracy < 0.00000032 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 352.6 secs total energy = -305.98936846 Ry Harris-Foulkes estimate = -305.98936855 Ry estimated scf accuracy < 0.00000015 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 3.3 total cpu time spent up to now is 370.2 secs total energy = -305.98936852 Ry Harris-Foulkes estimate = -305.98936855 Ry estimated scf accuracy < 0.00000008 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 1.0 total cpu time spent up to now is 381.2 secs total energy = -305.98936852 Ry Harris-Foulkes estimate = -305.98936853 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 398.6 secs total energy = -305.98936853 Ry Harris-Foulkes estimate = -305.98936853 Ry estimated scf accuracy < 0.00000001 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 3.1 total cpu time spent up to now is 411.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4895 PWs) bands (ev): -15.8819 -15.8819 -14.5114 -14.5114 -14.0956 -14.0956 -13.8157 -13.8157 -13.5858 -13.5858 -13.4089 -13.4089 -13.2292 -13.2292 -12.9832 -12.9832 -4.3074 -4.3074 -3.8618 -3.8618 -3.2174 -3.2174 -1.4080 -1.4080 -1.2543 -1.2543 -1.1244 -1.1244 -0.7082 -0.7082 -0.3052 -0.3052 -0.0860 -0.0860 0.2044 0.2044 0.6836 0.6836 1.3027 1.3027 1.7479 1.7479 1.7869 1.7869 1.9024 1.9024 2.0730 2.0730 2.4691 2.4691 2.8516 2.8516 3.1390 3.1390 3.2659 3.2659 3.4510 3.4510 3.8843 3.8843 4.1856 4.1856 4.5672 4.5672 9.1447 9.1447 12.0423 12.0423 12.2374 12.2374 13.1930 13.1930 13.4298 13.4298 13.5145 13.5145 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 0.2174 ( 4926 PWs) bands (ev): -15.7665 -15.7664 -14.8501 -14.8497 -13.9712 -13.9692 -13.7798 -13.7763 -13.5870 -13.5843 -13.4060 -13.4046 -13.1594 -13.1577 -12.9850 -12.9835 -4.5774 -4.5758 -3.7838 -3.7821 -2.8642 -2.8616 -1.5486 -1.5450 -1.2027 -1.1993 -0.9950 -0.9932 -0.7454 -0.7428 -0.3866 -0.3850 -0.2331 -0.2320 0.3380 0.3393 0.6788 0.6817 1.2660 1.2692 1.5095 1.5141 1.6448 1.6473 2.0195 2.0267 2.3081 2.3155 2.5968 2.6051 2.6786 2.6877 3.1780 3.1855 3.2355 3.2407 3.4248 3.4300 3.7812 3.7860 4.1842 4.1888 4.5320 4.5332 9.7033 9.7043 11.8836 11.8853 12.1436 12.1524 12.7780 12.7842 13.1983 13.2037 13.6181 13.6258 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 0.0000-0.4349 ( 4922 PWs) bands (ev): -15.5546 -15.5546 -15.1984 -15.1984 -13.9328 -13.9328 -13.7240 -13.7240 -13.6356 -13.6356 -13.3518 -13.3518 -13.1001 -13.1001 -12.9875 -12.9875 -4.7515 -4.7515 -3.7628 -3.7628 -2.3778 -2.3778 -1.8925 -1.8925 -1.0713 -1.0713 -0.9420 -0.9420 -0.6764 -0.6764 -0.5388 -0.5388 -0.3115 -0.3115 0.4004 0.4004 0.7592 0.7592 1.1385 1.1385 1.4361 1.4361 1.5511 1.5511 2.0282 2.0282 2.4474 2.4474 2.5330 2.5330 2.8514 2.8514 3.1087 3.1087 3.1968 3.1968 3.4632 3.4632 3.6273 3.6273 4.2493 4.2493 4.4853 4.4853 10.6860 10.6860 11.1141 11.1141 11.9492 11.9492 12.9300 12.9300 13.0769 13.0769 13.5753 13.5753 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 0.2065 0.0412 ( 4933 PWs) bands (ev): -15.7634 -15.7632 -14.4977 -14.4960 -14.3021 -14.3001 -13.9110 -13.9092 -13.6249 -13.6229 -13.3775 -13.3754 -13.1343 -13.1305 -12.9603 -12.9577 -4.2583 -4.2559 -3.5166 -3.5153 -3.2119 -3.2105 -1.4024 -1.4003 -1.2157 -1.2132 -1.0792 -1.0761 -0.8573 -0.8552 -0.5189 -0.5164 -0.1116 -0.1081 0.3563 0.3615 0.6996 0.7025 1.2252 1.2270 1.5734 1.5746 1.6728 1.6769 1.9779 1.9828 2.0989 2.1043 2.4896 2.4978 2.7597 2.7628 3.0096 3.0165 3.2483 3.2521 3.5859 3.5900 3.7444 3.7488 4.1026 4.1060 4.4593 4.4626 9.6709 9.6720 11.8006 11.8034 12.5947 12.5989 13.1567 13.1637 13.3991 13.4059 13.8176 13.8223 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 0.2065 0.2586 ( 4926 PWs) bands (ev): -15.6100 -15.6098 -14.8842 -14.8834 -14.2749 -14.2740 -13.8193 -13.8171 -13.5662 -13.5636 -13.3442 -13.3413 -13.1130 -13.1093 -12.9431 -12.9397 -4.5507 -4.5489 -3.4421 -3.4409 -2.7437 -2.7421 -1.6477 -1.6433 -1.1876 -1.1837 -1.0875 -1.0862 -0.7886 -0.7874 -0.5518 -0.5496 -0.1784 -0.1781 0.4192 0.4234 0.6774 0.6819 1.1961 1.1990 1.4613 1.4675 1.7831 1.7871 1.8472 1.8520 2.2843 2.2884 2.4252 2.4298 2.7118 2.7163 3.0692 3.0749 3.2295 3.2347 3.4825 3.4892 3.7140 3.7157 4.0647 4.0652 4.5351 4.5387 10.2459 10.2483 11.6635 11.6650 12.2978 12.3006 12.8103 12.8150 13.5306 13.5354 13.7710 13.7730 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 0.2065-0.3937 ( 4930 PWs) bands (ev): -15.4610 -15.4609 -15.1065 -15.1057 -14.1829 -14.1822 -13.8195 -13.8167 -13.7081 -13.7074 -13.3255 -13.3227 -13.0326 -13.0295 -12.9181 -12.9142 -4.5306 -4.5294 -3.5499 -3.5484 -2.4568 -2.4535 -1.9352 -1.9345 -1.0657 -1.0626 -0.9227 -0.9180 -0.8030 -0.8002 -0.5146 -0.5138 -0.3592 -0.3577 0.5315 0.5339 0.6930 0.6962 1.0743 1.0779 1.3762 1.3812 1.4962 1.5000 2.0447 2.0480 2.3511 2.3579 2.5673 2.5739 2.8257 2.8300 3.0010 3.0028 3.1109 3.1147 3.3757 3.3783 3.7096 3.7114 4.1359 4.1372 4.4889 4.4933 10.9102 10.9127 11.3718 11.3759 12.0439 12.0473 12.8091 12.8148 13.3009 13.3053 13.5594 13.5639 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 0.2065-0.1763 ( 4934 PWs) bands (ev): -15.6932 -15.6931 -14.7112 -14.7102 -14.1195 -14.1184 -13.9404 -13.9392 -13.7552 -13.7538 -13.3533 -13.3511 -13.0571 -13.0543 -12.9400 -12.9367 -4.2030 -4.2018 -3.7207 -3.7186 -2.9944 -2.9921 -1.5359 -1.5341 -1.1368 -1.1342 -0.9341 -0.9309 -0.7695 -0.7685 -0.5395 -0.5385 -0.3334 -0.3314 0.4940 0.4998 0.6764 0.6789 1.2002 1.2028 1.3729 1.3752 1.5318 1.5384 2.0214 2.0252 2.2464 2.2544 2.6682 2.6752 2.8094 2.8136 3.0052 3.0155 3.1254 3.1299 3.3681 3.3718 3.8417 3.8442 4.1622 4.1643 4.3844 4.3887 10.0064 10.0074 11.9057 11.9130 12.5674 12.5739 12.7294 12.7342 13.1870 13.1893 13.5729 13.5808 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 0.4130 0.0823 ( 4928 PWs) bands (ev): -15.4418 -15.4416 -14.8572 -14.8570 -14.3615 -14.3606 -14.0296 -14.0283 -13.5711 -13.5700 -13.3671 -13.3657 -13.1633 -13.1606 -12.8591 -12.8583 -4.0721 -4.0707 -3.2989 -3.2977 -2.6662 -2.6648 -1.7253 -1.7241 -1.3822 -1.3806 -1.0513 -1.0489 -0.9843 -0.9836 -0.6451 -0.6438 -0.0286 -0.0269 0.4801 0.4833 0.8485 0.8528 0.9940 0.9981 1.2865 1.2890 1.7522 1.7556 1.9326 1.9351 2.0673 2.0709 2.5567 2.5653 2.6954 2.7003 2.7965 2.7989 3.0739 3.0773 3.5717 3.5739 3.6712 3.6727 4.0322 4.0350 4.3999 4.4022 10.7657 10.7674 11.7189 11.7212 12.4318 12.4369 13.1128 13.1156 13.4710 13.4773 14.0497 14.0544 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 0.4130 0.2998 ( 4940 PWs) bands (ev): -15.2703 -15.2700 -14.9671 -14.9662 -14.5532 -14.5515 -13.9754 -13.9732 -13.6500 -13.6491 -13.3256 -13.3240 -13.0570 -13.0560 -12.8474 -12.8465 -4.1892 -4.1879 -3.0879 -3.0867 -2.4531 -2.4494 -2.1380 -2.1362 -1.3596 -1.3549 -1.0828 -1.0794 -0.8524 -0.8514 -0.5363 -0.5350 -0.0942 -0.0913 0.4529 0.4555 0.8301 0.8355 0.9972 1.0029 1.2715 1.2733 1.6337 1.6366 1.9833 1.9912 2.1122 2.1181 2.5232 2.5303 2.6929 2.6980 2.8781 2.8835 3.0637 3.0694 3.4271 3.4298 3.6633 3.6650 4.0432 4.0453 4.4747 4.4777 11.1317 11.1359 11.5996 11.6006 12.4731 12.4771 12.9182 12.9248 13.4119 13.4156 13.6723 13.6777 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 0.4130-0.3525 ( 4942 PWs) bands (ev): -15.2168 -15.2166 -14.9186 -14.9180 -14.5777 -14.5766 -14.1286 -14.1270 -13.7120 -13.7116 -13.3092 -13.3083 -12.9613 -12.9598 -12.8258 -12.8241 -4.0543 -4.0531 -3.0858 -3.0836 -2.7152 -2.7131 -2.0393 -2.0382 -1.3558 -1.3539 -1.0069 -1.0056 -0.7446 -0.7419 -0.6161 -0.6135 -0.0530 -0.0512 0.4890 0.4905 0.6635 0.6670 0.9399 0.9455 1.2705 1.2716 1.6165 1.6203 1.9205 1.9215 2.2813 2.2847 2.6109 2.6162 2.7083 2.7120 2.9302 2.9312 3.0340 3.0369 3.2275 3.2284 3.7514 3.7532 3.9484 3.9499 4.5099 4.5119 11.3647 11.3696 11.7641 11.7696 12.1874 12.1907 12.8362 12.8458 13.3103 13.3183 13.5340 13.5359 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 0.4130-0.1351 ( 4941 PWs) bands (ev): -15.4150 -15.4148 -14.7126 -14.7119 -14.5066 -14.5053 -14.0889 -14.0887 -13.7290 -13.7274 -13.3327 -13.3321 -13.0202 -13.0176 -12.8507 -12.8490 -3.8841 -3.8828 -3.3428 -3.3413 -2.8874 -2.8866 -1.6635 -1.6626 -1.3700 -1.3672 -1.0047 -1.0013 -0.9182 -0.9169 -0.5833 -0.5827 -0.1455 -0.1436 0.4545 0.4593 0.8439 0.8467 1.0269 1.0308 1.1906 1.1955 1.6260 1.6334 1.9576 1.9609 2.1746 2.1788 2.5935 2.5980 2.7836 2.7860 2.8652 2.8712 3.0464 3.0502 3.3354 3.3375 3.6898 3.6925 4.0748 4.0781 4.4021 4.4064 10.8754 10.8785 11.8713 11.8744 12.3588 12.3660 13.0861 13.0940 13.2310 13.2368 13.7393 13.7423 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 0.0974 0.0040 ( 4913 PWs) bands (ev): -15.7934 -15.7934 -14.5636 -14.5619 -14.1084 -14.1060 -13.9073 -13.9048 -13.5672 -13.5662 -13.4080 -13.4068 -13.2373 -13.2362 -12.9804 -12.9792 -4.1974 -4.1961 -3.8498 -3.8480 -3.1091 -3.1066 -1.4687 -1.4670 -1.3138 -1.3123 -1.0252 -1.0226 -0.8441 -0.8420 -0.3281 -0.3269 -0.0866 -0.0833 0.2478 0.2532 0.7590 0.7622 1.3335 1.3352 1.6922 1.6946 1.7780 1.7821 1.9501 1.9550 2.0581 2.0654 2.3503 2.3559 2.7471 2.7512 3.1220 3.1255 3.2437 3.2489 3.4262 3.4299 3.9039 3.9102 4.1225 4.1258 4.5514 4.5525 9.6640 9.6649 11.9958 11.9984 12.3054 12.3117 13.1895 13.1921 13.3598 13.3626 13.6534 13.6599 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 0.0974 0.2215 ( 4915 PWs) bands (ev): -15.6869 -15.6868 -14.7967 -14.7958 -14.1767 -14.1743 -13.7849 -13.7808 -13.5744 -13.5720 -13.3933 -13.3925 -13.1745 -13.1729 -12.9711 -12.9685 -4.4279 -4.4263 -3.6035 -3.6021 -3.0660 -3.0642 -1.5009 -1.4981 -1.1145 -1.1137 -1.0310 -1.0299 -0.9215 -0.9212 -0.4338 -0.4317 -0.1370 -0.1342 0.2859 0.2889 0.7984 0.8025 1.2932 1.2975 1.5098 1.5142 1.7059 1.7089 2.0186 2.0214 2.1956 2.2041 2.4849 2.4857 2.6428 2.6462 3.0923 3.0964 3.2608 3.2633 3.5257 3.5292 3.6830 3.6875 4.1842 4.1880 4.5130 4.5135 10.1176 10.1185 11.8322 11.8348 12.2394 12.2427 13.0224 13.0257 13.3863 13.3900 13.7124 13.7146 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 0.0974-0.4309 ( 4913 PWs) bands (ev): -15.4851 -15.4848 -15.1310 -15.1300 -14.1178 -14.1169 -13.7048 -13.7036 -13.6751 -13.6730 -13.3717 -13.3711 -13.1376 -13.1371 -12.9220 -12.9208 -4.6273 -4.6263 -3.5987 -3.5975 -2.4526 -2.4516 -1.8875 -1.8840 -1.1471 -1.1450 -0.9649 -0.9630 -0.7709 -0.7677 -0.5503 -0.5487 -0.2959 -0.2938 0.4231 0.4246 0.7780 0.7808 1.1758 1.1766 1.3439 1.3490 1.6385 1.6447 2.0488 2.0524 2.3103 2.3155 2.6151 2.6173 2.8593 2.8639 2.9847 2.9871 3.1720 3.1759 3.3493 3.3551 3.7378 3.7400 4.2524 4.2534 4.4857 4.4864 10.8339 10.8352 11.3743 11.3783 12.2417 12.2422 12.9406 12.9414 13.1259 13.1282 13.5163 13.5192 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 0.0974-0.2134 ( 4922 PWs) bands (ev): -15.6789 -15.6789 -14.8472 -14.8460 -14.0323 -14.0313 -13.8567 -13.8537 -13.6175 -13.6142 -13.4008 -13.3992 -13.1805 -13.1794 -12.9425 -12.9413 -4.5093 -4.5082 -3.6936 -3.6917 -2.6405 -2.6368 -1.7248 -1.7228 -1.3148 -1.3127 -0.9937 -0.9907 -0.7293 -0.7267 -0.3881 -0.3856 -0.3170 -0.3156 0.4403 0.4408 0.7125 0.7162 1.2042 1.2082 1.4322 1.4338 1.6771 1.6799 1.9835 1.9917 2.3568 2.3601 2.5973 2.6032 2.7506 2.7548 3.0030 3.0063 3.2299 3.2372 3.2977 3.3011 3.9074 3.9110 4.1557 4.1604 4.5359 4.5380 10.1071 10.1090 11.9909 11.9998 12.2595 12.2638 12.8415 12.8454 13.0454 13.0502 13.6614 13.6678 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 0.3039 0.0452 ( 4917 PWs) bands (ev): -15.6065 -15.6064 -14.6727 -14.6720 -14.2642 -14.2630 -14.0110 -14.0088 -13.6106 -13.6083 -13.3562 -13.3543 -13.1776 -13.1742 -12.9348 -12.9320 -4.0695 -4.0677 -3.5225 -3.5213 -2.9653 -2.9626 -1.5272 -1.5225 -1.3621 -1.3604 -1.1705 -1.1689 -0.7930 -0.7916 -0.5402 -0.5382 -0.0306 -0.0268 0.4283 0.4330 0.6551 0.6590 1.2161 1.2209 1.5500 1.5526 1.6719 1.6755 1.8958 1.8986 2.0965 2.0997 2.4061 2.4129 2.6990 2.7036 2.9006 2.9055 3.2914 3.2940 3.5705 3.5765 3.7451 3.7518 4.0235 4.0256 4.4583 4.4612 10.4091 10.4113 11.7307 11.7340 12.7492 12.7596 13.0192 13.0254 13.4352 13.4374 14.0724 14.0762 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 0.3039 0.2626 ( 4913 PWs) bands (ev): -15.4708 -15.4707 -14.8270 -14.8258 -14.4318 -14.4303 -13.9638 -13.9610 -13.5700 -13.5674 -13.3133 -13.3106 -13.1348 -13.1310 -12.9161 -12.9125 -4.2956 -4.2949 -3.1589 -3.1577 -2.9030 -2.9011 -1.6909 -1.6899 -1.4242 -1.4220 -1.0755 -1.0736 -0.8093 -0.8068 -0.5869 -0.5839 -0.0965 -0.0948 0.5183 0.5215 0.5833 0.5872 1.2046 1.2117 1.4733 1.4783 1.7494 1.7537 1.8027 1.8091 2.2070 2.2158 2.5169 2.5216 2.6458 2.6517 3.0006 3.0052 3.2225 3.2287 3.4952 3.4978 3.5799 3.5828 4.0939 4.0958 4.5265 4.5289 10.7797 10.7834 11.6668 11.6687 12.5930 12.5999 13.0576 13.0617 13.5687 13.5712 13.7168 13.7216 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 0.3039-0.3897 ( 4923 PWs) bands (ev): -15.3325 -15.3322 -14.9974 -14.9961 -14.4177 -14.4167 -13.9462 -13.9440 -13.6789 -13.6782 -13.3249 -13.3226 -13.0852 -13.0821 -12.8444 -12.8410 -4.3115 -4.3106 -3.2160 -3.2141 -2.5820 -2.5793 -1.9869 -1.9846 -1.2874 -1.2852 -1.0250 -1.0214 -0.8462 -0.8449 -0.5215 -0.5190 -0.2967 -0.2948 0.5435 0.5485 0.6815 0.6865 1.1649 1.1690 1.2996 1.2999 1.5908 1.5960 1.8934 1.8955 2.3416 2.3457 2.5477 2.5518 2.8515 2.8569 2.9427 2.9487 3.1153 3.1191 3.3246 3.3269 3.6985 3.7006 4.1299 4.1321 4.4841 4.4856 11.0640 11.0673 11.8278 11.8319 12.4203 12.4254 12.9749 12.9827 13.3517 13.3583 13.4912 13.4955 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 0.3039-0.1722 ( 4928 PWs) bands (ev): -15.5364 -15.5363 -14.7410 -14.7400 -14.3151 -14.3135 -13.9489 -13.9478 -13.7514 -13.7503 -13.3542 -13.3524 -13.1106 -13.1075 -12.8768 -12.8734 -4.1060 -4.1054 -3.4942 -3.4924 -2.8098 -2.8066 -1.6968 -1.6925 -1.3218 -1.3191 -1.0350 -1.0324 -0.7912 -0.7886 -0.5081 -0.5068 -0.2960 -0.2950 0.5946 0.6002 0.7227 0.7267 1.1181 1.1227 1.3260 1.3282 1.5102 1.5156 1.9308 1.9334 2.2797 2.2848 2.5860 2.5927 2.7263 2.7332 2.9718 2.9814 3.1854 3.1887 3.3391 3.3419 3.8400 3.8443 4.1153 4.1189 4.3853 4.3858 10.6373 10.6395 11.9133 11.9199 12.6575 12.6642 12.7658 12.7727 13.3694 13.3743 13.7312 13.7357 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 0.5104 0.0864 ( 4918 PWs) bands (ev): -15.2868 -15.2861 -15.0215 -15.0208 -14.3375 -14.3364 -14.0351 -14.0347 -13.5815 -13.5797 -13.3862 -13.3851 -13.1642 -13.1619 -12.8602 -12.8586 -4.1343 -4.1330 -3.3500 -3.3484 -2.2213 -2.2190 -2.0185 -2.0164 -1.4997 -1.4958 -1.1493 -1.1482 -0.7825 -0.7805 -0.5917 -0.5893 0.0159 0.0185 0.4043 0.4074 0.7359 0.7371 1.1249 1.1306 1.3303 1.3356 1.6558 1.6576 1.8705 1.8750 2.1276 2.1328 2.5601 2.5696 2.7136 2.7169 2.8011 2.8080 3.1134 3.1173 3.5229 3.5263 3.6878 3.6919 4.0501 4.0517 4.3926 4.3954 11.2833 11.2856 11.7541 11.7584 12.2756 12.2784 13.0130 13.0181 13.5552 13.5579 13.8439 13.8492 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 0.5104 0.3038 ( 4929 PWs) bands (ev): -15.2345 -15.2338 -14.9436 -14.9432 -14.4400 -14.4387 -14.1689 -14.1669 -13.6500 -13.6488 -13.3370 -13.3361 -13.0548 -13.0517 -12.8494 -12.8471 -3.9933 -3.9916 -3.2914 -3.2891 -2.5723 -2.5698 -1.9103 -1.9089 -1.4299 -1.4255 -1.2118 -1.2096 -0.7089 -0.7059 -0.5945 -0.5925 0.0062 0.0090 0.2978 0.3007 0.8000 0.8041 1.0186 1.0275 1.3811 1.3846 1.6599 1.6638 1.9099 1.9172 2.1885 2.1956 2.5906 2.5963 2.7233 2.7271 2.8982 2.9058 3.0745 3.0759 3.3858 3.3909 3.5983 3.5994 4.0567 4.0588 4.4740 4.4779 11.3768 11.3815 11.6897 11.6932 12.4234 12.4279 12.9323 12.9375 13.4053 13.4106 13.6522 13.6561 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 0.5104-0.3485 ( 4952 PWs) bands (ev): -15.1549 -15.1548 -14.8589 -14.8578 -14.6097 -14.6080 -14.2162 -14.2150 -13.7167 -13.7156 -13.3395 -13.3391 -12.9875 -12.9839 -12.7971 -12.7943 -3.9090 -3.9073 -3.1688 -3.1660 -2.8496 -2.8466 -1.8827 -1.8820 -1.3756 -1.3748 -1.0855 -1.0826 -0.7890 -0.7867 -0.6282 -0.6265 0.1095 0.1119 0.3419 0.3433 0.7529 0.7577 0.9285 0.9367 1.2623 1.2650 1.6686 1.6713 1.8625 1.8644 2.3458 2.3491 2.5835 2.5920 2.6767 2.6813 2.9541 2.9611 3.0350 3.0391 3.3312 3.3356 3.7353 3.7372 3.9225 3.9235 4.4967 4.4978 11.4212 11.4253 11.9713 11.9756 12.3347 12.3373 12.7777 12.7825 13.3368 13.3385 13.5273 13.5328 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 0.5104-0.1311 ( 4941 PWs) bands (ev): -15.2310 -15.2307 -14.9441 -14.9432 -14.5140 -14.5126 -14.0016 -14.0000 -13.7449 -13.7434 -13.3738 -13.3730 -13.0411 -13.0378 -12.8260 -12.8236 -4.0725 -4.0708 -3.2606 -3.2587 -2.5535 -2.5529 -1.9052 -1.9039 -1.3216 -1.3195 -1.1540 -1.1484 -0.8581 -0.8549 -0.5583 -0.5561 0.0355 0.0379 0.4495 0.4523 0.8511 0.8558 0.9768 0.9808 1.1217 1.1246 1.6338 1.6357 1.9175 1.9190 2.1601 2.1631 2.5866 2.5930 2.7697 2.7725 2.8756 2.8786 2.9905 2.9929 3.4857 3.4900 3.7419 3.7442 4.0329 4.0355 4.3848 4.3881 11.3616 11.3675 11.7995 11.8034 12.3822 12.3893 12.9807 12.9893 13.3284 13.3291 13.7394 13.7480 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 = 0.2000-0.3156-0.0783 ( 4928 PWs) bands (ev): -15.5233 -15.5229 -14.7195 -14.7191 -14.4277 -14.4266 -13.9284 -13.9275 -13.5811 -13.5801 -13.4325 -13.4308 -13.1443 -13.1411 -12.8756 -12.8748 -4.3741 -4.3717 -3.2449 -3.2439 -2.8055 -2.8036 -1.5450 -1.5413 -1.2685 -1.2665 -1.1868 -1.1844 -0.8220 -0.8192 -0.5694 -0.5692 -0.1295 -0.1269 0.4046 0.4102 0.8361 0.8401 1.0954 1.0997 1.3438 1.3453 1.7316 1.7336 1.9643 1.9683 2.1524 2.1568 2.5301 2.5327 2.7338 2.7388 2.8694 2.8710 3.1345 3.1384 3.5313 3.5345 3.7552 3.7601 4.0948 4.0982 4.3743 4.3774 10.5986 10.5990 11.7635 11.7646 12.7516 12.7575 12.9516 12.9582 13.2078 13.2108 13.7588 13.7645 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 = 0.2000-0.3156 0.1391 ( 4932 PWs) bands (ev): -15.5077 -15.5074 -14.5908 -14.5898 -14.4371 -14.4353 -14.1071 -14.1062 -13.7321 -13.7302 -13.3805 -13.3797 -13.0238 -13.0217 -12.8635 -12.8629 -4.0326 -4.0302 -3.4042 -3.4025 -3.1298 -3.1280 -1.4719 -1.4699 -1.2757 -1.2732 -1.0120 -1.0099 -0.7382 -0.7354 -0.6640 -0.6618 -0.1376 -0.1354 0.3195 0.3244 0.8140 0.8201 1.1114 1.1155 1.3909 1.3937 1.6833 1.6891 1.9243 1.9341 2.2307 2.2357 2.6073 2.6102 2.7319 2.7366 2.9170 2.9214 3.0756 3.0800 3.4725 3.4774 3.7051 3.7078 4.0467 4.0502 4.4051 4.4117 10.7019 10.7037 11.8951 11.8991 12.4068 12.4139 12.9004 12.9094 13.1594 13.1642 13.6197 13.6261 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 = 0.2000-0.3156-0.5132 ( 4935 PWs) bands (ev): -15.3274 -15.3270 -14.8751 -14.8747 -14.4926 -14.4920 -14.0172 -14.0147 -13.7546 -13.7527 -13.3630 -13.3615 -12.9873 -12.9859 -12.8172 -12.8169 -4.1998 -4.1977 -3.3136 -3.3113 -2.8954 -2.8936 -1.7712 -1.7690 -1.1811 -1.1772 -0.9750 -0.9721 -0.7382 -0.7353 -0.5863 -0.5850 -0.0936 -0.0907 0.4195 0.4215 0.7853 0.7935 0.9291 0.9332 1.3035 1.3072 1.6867 1.6917 1.9724 1.9760 2.2858 2.2925 2.5429 2.5468 2.7081 2.7116 2.9472 2.9514 3.0276 3.0315 3.4339 3.4376 3.7891 3.7930 3.9460 3.9488 4.4950 4.4990 11.3946 11.3984 11.5209 11.5253 12.1094 12.1124 12.6449 12.6503 13.3549 13.3589 13.5828 13.5868 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 = 0.2000-0.3156-0.2958 ( 4943 PWs) bands (ev): -15.3523 -15.3517 -14.9131 -14.9124 -14.5431 -14.5422 -13.8231 -13.8206 -13.6864 -13.6854 -13.3928 -13.3907 -13.0717 -13.0704 -12.8419 -12.8414 -4.4641 -4.4624 -3.2047 -3.2029 -2.5551 -2.5539 -1.8505 -1.8467 -1.2395 -1.2360 -1.1437 -1.1382 -0.7423 -0.7394 -0.5332 -0.5305 -0.1167 -0.1124 0.4721 0.4746 0.7925 0.7974 1.0184 1.0204 1.2933 1.2965 1.7237 1.7279 1.9144 1.9155 2.1448 2.1486 2.5457 2.5487 2.7483 2.7526 2.9019 2.9068 3.0264 3.0292 3.4734 3.4774 3.9018 3.9043 3.9923 3.9941 4.4529 4.4577 10.9973 10.9997 11.6945 11.6963 12.3879 12.3938 12.7574 12.7628 13.3254 13.3298 13.6291 13.6301 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 = 0.2000-0.1091-0.0371 ( 4918 PWs) bands (ev): -15.7631 -15.7630 -14.5599 -14.5587 -14.2086 -14.2076 -13.8356 -13.8343 -13.6726 -13.6701 -13.4226 -13.4204 -13.1114 -13.1078 -12.9936 -12.9916 -4.4411 -4.4390 -3.6083 -3.6054 -3.0561 -3.0541 -1.4436 -1.4419 -1.3142 -1.3133 -1.0498 -1.0465 -0.7006 -0.6997 -0.4265 -0.4246 -0.1471 -0.1441 0.2735 0.2759 0.7792 0.7822 1.2582 1.2625 1.5270 1.5295 1.7816 1.7868 1.9808 1.9852 2.2424 2.2505 2.3516 2.3569 2.7708 2.7759 3.0219 3.0244 3.2387 3.2418 3.5551 3.5652 3.8452 3.8494 4.1467 4.1485 4.4580 4.4611 9.7537 9.7545 11.8264 11.8287 12.4446 12.4532 13.0786 13.0844 13.3591 13.3639 13.6578 13.6643 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 = 0.2000-0.1091 0.1803 ( 4929 PWs) bands (ev): -15.6992 -15.6992 -14.7061 -14.7058 -14.0913 -14.0894 -13.9098 -13.9079 -13.7355 -13.7340 -13.4100 -13.4074 -13.0294 -13.0268 -12.9886 -12.9858 -4.2786 -4.2776 -3.7514 -3.7492 -3.1273 -3.1252 -1.5104 -1.5085 -1.0672 -1.0651 -0.9536 -0.9526 -0.7521 -0.7504 -0.4626 -0.4605 -0.2607 -0.2568 0.3348 0.3375 0.8355 0.8383 1.1853 1.1870 1.4129 1.4150 1.7303 1.7369 2.0775 2.0848 2.1889 2.1958 2.5171 2.5193 2.7238 2.7299 3.0188 3.0232 3.1419 3.1466 3.6839 3.6877 3.7246 3.7274 4.1439 4.1458 4.4003 4.4047 10.0701 10.0708 11.7468 11.7498 12.5306 12.5370 12.8096 12.8145 13.1545 13.1583 13.5242 13.5304 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 = 0.2000-0.1091-0.4720 ( 4925 PWs) bands (ev): -15.4844 -15.4841 -15.0855 -15.0852 -14.1047 -14.1034 -13.8324 -13.8306 -13.7059 -13.7036 -13.3757 -13.3725 -13.0359 -13.0335 -12.9303 -12.9276 -4.5748 -4.5738 -3.6572 -3.6556 -2.6129 -2.6104 -1.7932 -1.7909 -1.0356 -1.0343 -0.9601 -0.9555 -0.6439 -0.6423 -0.5792 -0.5783 -0.2941 -0.2899 0.4253 0.4295 0.8196 0.8254 1.0519 1.0564 1.3238 1.3286 1.6965 1.7042 2.0635 2.0659 2.2719 2.2789 2.6212 2.6242 2.8176 2.8240 2.9763 2.9813 3.0472 3.0546 3.4618 3.4630 3.8298 3.8319 4.1180 4.1203 4.4921 4.4965 10.9150 10.9162 11.2691 11.2721 12.0727 12.0771 12.7505 12.7549 13.1666 13.1690 13.4394 13.4401 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 = 0.2000-0.1091-0.2546 ( 4937 PWs) bands (ev): -15.6125 -15.6123 -14.9074 -14.9066 -14.1779 -14.1773 -13.8079 -13.8062 -13.5902 -13.5866 -13.4013 -13.3981 -13.1030 -13.0993 -12.9530 -12.9500 -4.6713 -4.6704 -3.5709 -3.5684 -2.5529 -2.5496 -1.7584 -1.7545 -1.2502 -1.2487 -0.9988 -0.9951 -0.7157 -0.7141 -0.4419 -0.4402 -0.2594 -0.2563 0.3880 0.3930 0.7722 0.7770 1.1949 1.2019 1.3530 1.3566 1.7750 1.7805 1.9436 1.9506 2.2883 2.2937 2.5664 2.5697 2.7680 2.7719 2.9446 2.9530 3.2010 3.2042 3.4432 3.4516 3.9045 3.9059 4.0862 4.0878 4.5374 4.5415 10.2738 10.2756 11.8446 11.8458 12.0200 12.0255 12.7286 12.7337 13.2048 13.2072 13.8409 13.8446 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 0.1948 0.0080 ( 4928 PWs) bands (ev): -15.6067 -15.6066 -14.7210 -14.7201 -14.1323 -14.1305 -13.9813 -13.9795 -13.5571 -13.5564 -13.4207 -13.4200 -13.2567 -13.2561 -12.9645 -12.9638 -4.1364 -4.1357 -3.7087 -3.7076 -2.8036 -2.8000 -1.7182 -1.7142 -1.3621 -1.3602 -1.1239 -1.1216 -0.8673 -0.8668 -0.3288 -0.3280 -0.0173 -0.0153 0.3610 0.3656 0.8707 0.8755 1.3450 1.3493 1.5483 1.5507 1.7360 1.7398 1.8429 1.8468 2.0329 2.0354 2.3285 2.3302 2.5680 2.5708 3.0586 3.0615 3.2636 3.2659 3.5566 3.5586 3.9305 3.9381 4.0043 4.0104 4.5221 4.5228 10.6174 10.6190 11.8169 11.8202 12.5086 12.5149 12.9795 12.9810 13.5801 13.5816 14.0040 14.0094 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 0.1948 0.2255 ( 4932 PWs) bands (ev): -15.5177 -15.5175 -14.7356 -14.7342 -14.4229 -14.4204 -13.8379 -13.8340 -13.5978 -13.5951 -13.4118 -13.4108 -13.2074 -13.2063 -12.9103 -12.9086 -4.2731 -4.2719 -3.3793 -3.3767 -2.9596 -2.9563 -1.6061 -1.6039 -1.3667 -1.3654 -1.0762 -1.0743 -0.8946 -0.8930 -0.4797 -0.4784 -0.1305 -0.1273 0.3866 0.3912 0.8916 0.8979 1.3132 1.3242 1.4277 1.4294 1.6617 1.6672 1.9051 1.9095 2.2417 2.2435 2.4368 2.4420 2.5696 2.5757 3.0094 3.0124 3.2542 3.2581 3.5561 3.5598 3.6824 3.6868 4.1678 4.1727 4.5063 4.5082 10.8727 10.8740 11.9257 11.9282 12.3883 12.3937 13.1731 13.1768 13.4389 13.4427 13.8490 13.8526 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 0.1948-0.4268 ( 4934 PWs) bands (ev): -15.3704 -15.3701 -14.9093 -14.9078 -14.4923 -14.4910 -13.7414 -13.7409 -13.6909 -13.6906 -13.4015 -13.4012 -13.1949 -13.1947 -12.8329 -12.8323 -4.4080 -4.4075 -3.2278 -3.2255 -2.6843 -2.6826 -1.7878 -1.7852 -1.3285 -1.3253 -1.0452 -1.0440 -0.9690 -0.9667 -0.5648 -0.5643 -0.2677 -0.2665 0.5456 0.5491 0.7004 0.7047 1.2842 1.2886 1.3844 1.3906 1.7534 1.7575 1.8566 1.8613 2.2453 2.2476 2.6451 2.6472 2.8027 2.8068 2.8598 2.8630 3.2005 3.2026 3.4209 3.4243 3.6618 3.6630 4.2453 4.2457 4.5008 4.5012 11.1036 11.1045 12.0287 12.0316 12.7098 12.7139 13.0067 13.0120 13.2491 13.2544 13.4587 13.4616 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 0.1948-0.2094 ( 4928 PWs) bands (ev): -15.5076 -15.5073 -14.8093 -14.8080 -14.3212 -14.3201 -13.8550 -13.8518 -13.6226 -13.6195 -13.4115 -13.4106 -13.2196 -13.2187 -12.8927 -12.8916 -4.3339 -4.3329 -3.4823 -3.4805 -2.5279 -2.5264 -1.8795 -1.8749 -1.4662 -1.4622 -1.0617 -1.0587 -0.7664 -0.7639 -0.4498 -0.4486 -0.2480 -0.2465 0.5044 0.5086 0.7801 0.7829 1.2292 1.2345 1.4434 1.4476 1.7271 1.7333 1.9016 1.9066 2.1516 2.1552 2.5305 2.5354 2.6487 2.6538 3.0218 3.0253 3.2609 3.2649 3.4043 3.4078 3.8078 3.8111 4.1384 4.1442 4.5230 4.5253 10.8382 10.8408 12.0541 12.0621 12.5142 12.5199 12.9062 12.9102 13.2963 13.3001 13.7888 13.7966 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 0.4012 0.0492 ( 4934 PWs) bands (ev): -15.4688 -15.4684 -14.8394 -14.8384 -14.1942 -14.1928 -14.0275 -14.0262 -13.6258 -13.6228 -13.3969 -13.3946 -13.1733 -13.1702 -12.9434 -12.9409 -4.1805 -4.1791 -3.5957 -3.5938 -2.4682 -2.4672 -1.8480 -1.8453 -1.5036 -1.5007 -1.0812 -1.0784 -0.7785 -0.7755 -0.4324 -0.4303 -0.0029 0.0005 0.4354 0.4372 0.7471 0.7487 1.2122 1.2185 1.4249 1.4297 1.6872 1.6894 1.8652 1.8694 2.1328 2.1353 2.4011 2.4067 2.6143 2.6171 2.9952 2.9978 3.2409 3.2442 3.5670 3.5747 3.8382 3.8435 4.0224 4.0251 4.4386 4.4413 11.1075 11.1119 11.7350 11.7401 12.5961 12.6018 12.9342 12.9443 13.3984 13.4028 13.9275 13.9336 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 0.4012 0.2667 ( 4930 PWs) bands (ev): -15.3598 -15.3591 -14.8662 -14.8653 -14.3923 -14.3920 -14.0637 -14.0617 -13.5965 -13.5937 -13.3566 -13.3541 -13.1402 -13.1364 -12.8929 -12.8902 -4.2663 -4.2650 -3.3762 -3.3737 -2.3661 -2.3630 -1.9398 -1.9354 -1.6119 -1.6066 -1.0993 -1.0962 -0.7039 -0.7007 -0.5416 -0.5406 -0.0975 -0.0961 0.4490 0.4525 0.6652 0.6663 1.2221 1.2271 1.4369 1.4456 1.6926 1.7009 1.8460 1.8489 2.3210 2.3255 2.5197 2.5264 2.6185 2.6248 3.0153 3.0216 3.2123 3.2159 3.4185 3.4260 3.6564 3.6574 4.1168 4.1196 4.5254 4.5282 11.2119 11.2159 11.8525 11.8573 12.7326 12.7402 13.0287 13.0319 13.3274 13.3307 13.5979 13.6036 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 0.4012-0.3857 ( 4928 PWs) bands (ev): -15.2841 -15.2839 -14.7970 -14.7959 -14.6023 -14.6004 -14.0101 -14.0081 -13.6808 -13.6790 -13.3823 -13.3801 -13.1029 -13.0996 -12.8132 -12.8108 -4.1764 -4.1748 -3.2339 -3.2312 -2.7962 -2.7935 -1.7293 -1.7290 -1.3176 -1.3151 -1.1949 -1.1905 -0.8270 -0.8240 -0.6322 -0.6290 -0.1423 -0.1406 0.4239 0.4277 0.8092 0.8136 1.1647 1.1693 1.3399 1.3445 1.7479 1.7509 1.8315 1.8355 2.2982 2.3017 2.5446 2.5480 2.7952 2.7988 2.9330 2.9377 3.0914 3.0970 3.5048 3.5110 3.6398 3.6428 4.1197 4.1224 4.4880 4.4896 11.2494 11.2530 12.2218 12.2267 12.6449 12.6492 12.8342 12.8390 13.2941 13.2989 13.5846 13.5885 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 0.4012-0.1682 ( 4948 PWs) bands (ev): -15.4163 -15.4161 -14.7863 -14.7853 -14.3880 -14.3856 -13.9438 -13.9426 -13.7407 -13.7388 -13.4140 -13.4121 -13.1125 -13.1095 -12.8723 -12.8694 -4.0660 -4.0639 -3.5459 -3.5427 -2.7595 -2.7565 -1.7073 -1.7058 -1.3301 -1.3280 -1.0266 -1.0253 -0.8903 -0.8859 -0.5323 -0.5304 -0.0908 -0.0874 0.4460 0.4491 0.9400 0.9463 1.0930 1.0974 1.2909 1.2952 1.6540 1.6573 1.9224 1.9251 2.1309 2.1356 2.4937 2.4964 2.6664 2.6675 3.0079 3.0119 3.1386 3.1442 3.5963 3.6033 3.8084 3.8125 4.0737 4.0783 4.3751 4.3766 11.1981 11.2024 12.0023 12.0073 12.4607 12.4658 12.7708 12.7787 13.4114 13.4161 13.8630 13.8685 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 0.6077 0.0904 ( 4933 PWs) bands (ev): -15.3251 -15.3244 -14.9678 -14.9668 -14.3515 -14.3499 -13.9391 -13.9383 -13.6011 -13.5989 -13.4433 -13.4420 -13.1539 -13.1516 -12.8873 -12.8858 -4.4263 -4.4250 -3.3544 -3.3515 -2.4416 -2.4384 -1.6216 -1.6198 -1.5118 -1.5093 -1.1389 -1.1378 -0.7119 -0.7084 -0.5008 -0.4979 -0.0469 -0.0450 0.2485 0.2511 0.8474 0.8493 1.1306 1.1375 1.4282 1.4374 1.6338 1.6361 1.9424 1.9466 2.1622 2.1670 2.5112 2.5151 2.7066 2.7098 2.9597 2.9645 3.1614 3.1654 3.4509 3.4574 3.7905 3.7957 4.1109 4.1136 4.3695 4.3720 11.5065 11.5090 11.8655 11.8682 12.1046 12.1084 12.9717 12.9769 13.3274 13.3337 13.6169 13.6193 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 0.6077 0.3078 ( 4930 PWs) bands (ev): -15.2857 -15.2851 -14.9008 -14.9002 -14.3578 -14.3564 -14.1528 -14.1523 -13.6561 -13.6545 -13.3977 -13.3967 -13.0748 -13.0716 -12.8502 -12.8480 -4.2566 -4.2545 -3.3436 -3.3412 -2.6365 -2.6344 -1.7887 -1.7835 -1.3523 -1.3484 -1.1823 -1.1774 -0.6783 -0.6759 -0.5046 -0.5007 0.0247 0.0274 0.2219 0.2246 0.8196 0.8254 1.0444 1.0540 1.4844 1.4912 1.6516 1.6587 1.9014 1.9048 2.2798 2.2841 2.5941 2.6007 2.7431 2.7501 2.9268 2.9325 3.0530 3.0570 3.4337 3.4394 3.7065 3.7099 4.0971 4.0985 4.4546 4.4586 11.4869 11.4911 11.7795 11.7859 12.2613 12.2636 12.9248 12.9332 13.2618 13.2673 13.5929 13.5981 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 0.6077-0.3445 ( 4928 PWs) bands (ev): -15.2439 -15.2437 -14.7769 -14.7759 -14.5243 -14.5225 -14.1924 -14.1915 -13.7321 -13.7303 -13.4015 -13.4011 -13.0168 -13.0137 -12.7939 -12.7919 -3.9889 -3.9866 -3.4330 -3.4307 -2.9767 -2.9740 -1.7058 -1.7037 -1.2713 -1.2701 -1.0636 -1.0593 -0.7647 -0.7600 -0.5414 -0.5380 0.0641 0.0646 0.3401 0.3420 0.8257 0.8337 0.9997 1.0089 1.3207 1.3255 1.7688 1.7712 1.8652 1.8667 2.3558 2.3564 2.4593 2.4610 2.7036 2.7047 2.9277 2.9327 3.0455 3.0476 3.5000 3.5050 3.7800 3.7821 3.9979 4.0004 4.4712 4.4731 11.4523 11.4565 11.9458 11.9503 12.2731 12.2743 12.6688 12.6770 13.3212 13.3234 13.4677 13.4699 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 0.6077-0.1271 ( 4946 PWs) bands (ev): -15.2917 -15.2914 -14.8676 -14.8663 -14.4905 -14.4889 -13.9378 -13.9347 -13.7581 -13.7553 -13.4368 -13.4359 -13.0496 -13.0469 -12.8444 -12.8426 -4.2555 -4.2532 -3.3562 -3.3538 -2.7778 -2.7763 -1.6059 -1.6038 -1.3027 -1.3000 -1.1516 -1.1491 -0.7302 -0.7282 -0.5533 -0.5516 0.1112 0.1145 0.2676 0.2698 0.8916 0.8948 1.0519 1.0580 1.2847 1.2910 1.7379 1.7394 1.8873 1.8923 2.1285 2.1337 2.4896 2.4953 2.7786 2.7812 2.9273 2.9310 3.0173 3.0244 3.5261 3.5321 3.9286 3.9343 4.0180 4.0226 4.3560 4.3618 11.5267 11.5306 11.7969 11.7988 12.2111 12.2163 12.9197 12.9294 13.3104 13.3138 13.4715 13.4728 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 = 0.4000-0.2182-0.0743 ( 4929 PWs) bands (ev): -15.4667 -15.4664 -14.8127 -14.8116 -14.3694 -14.3686 -13.8736 -13.8734 -13.6016 -13.5999 -13.4652 -13.4642 -13.1536 -13.1515 -12.8998 -12.8993 -4.5444 -4.5433 -3.2960 -3.2937 -2.7327 -2.7302 -1.5665 -1.5632 -1.2699 -1.2669 -1.1130 -1.1111 -0.7025 -0.6991 -0.5243 -0.5211 -0.1647 -0.1615 0.2878 0.2907 0.8675 0.8710 1.1520 1.1568 1.4541 1.4558 1.6828 1.6892 2.0755 2.0773 2.1209 2.1223 2.4633 2.4681 2.6861 2.6925 2.9900 2.9920 3.1868 3.1901 3.4632 3.4694 3.8454 3.8470 4.1277 4.1294 4.3678 4.3688 11.0187 11.0193 11.8236 11.8245 12.1764 12.1791 13.1060 13.1113 13.2810 13.2849 13.6620 13.6682 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 = 0.4000-0.2182 0.1432 ( 4940 PWs) bands (ev): -15.4522 -15.4520 -14.6968 -14.6957 -14.4141 -14.4127 -14.0007 -13.9998 -13.7325 -13.7316 -13.4392 -13.4386 -13.0533 -13.0522 -12.8639 -12.8639 -4.2715 -4.2697 -3.3372 -3.3348 -3.0997 -3.0992 -1.5388 -1.5374 -1.2358 -1.2328 -1.0628 -1.0603 -0.6839 -0.6828 -0.5297 -0.5282 -0.0446 -0.0421 0.2568 0.2593 0.9174 0.9236 1.0987 1.1036 1.4173 1.4263 1.7581 1.7623 1.9467 1.9517 2.1737 2.1773 2.4919 2.4949 2.7243 2.7260 2.9629 2.9667 3.0398 3.0439 3.5526 3.5554 3.8288 3.8329 4.0872 4.0908 4.3786 4.3843 11.0644 11.0658 11.7223 11.7250 12.2939 12.2981 13.0438 13.0515 13.1614 13.1689 13.4452 13.4485 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 = 0.4000-0.2182-0.5092 ( 4943 PWs) bands (ev): -15.3268 -15.3265 -14.8166 -14.8163 -14.4691 -14.4685 -14.0413 -14.0401 -13.7510 -13.7506 -13.4113 -13.4101 -13.0261 -13.0256 -12.8094 -12.8088 -4.2062 -4.2047 -3.4128 -3.4101 -3.0098 -3.0076 -1.7302 -1.7281 -1.1424 -1.1413 -1.1123 -1.1099 -0.6443 -0.6429 -0.4464 -0.4445 -0.0692 -0.0668 0.3960 0.3977 0.8523 0.8544 1.0011 1.0063 1.3521 1.3572 1.7864 1.7899 1.9229 1.9255 2.3282 2.3300 2.3870 2.3880 2.7387 2.7408 2.9198 2.9236 3.0384 3.0399 3.5084 3.5101 3.8227 3.8249 4.0730 4.0749 4.4683 4.4705 11.3518 11.3543 11.6292 11.6342 12.2184 12.2214 12.6448 12.6455 13.1440 13.1451 13.5441 13.5494 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 = 0.4000-0.2182-0.2917 ( 4945 PWs) bands (ev): -15.3453 -15.3448 -14.8976 -14.8967 -14.4661 -14.4657 -13.8935 -13.8924 -13.6649 -13.6635 -13.4311 -13.4290 -13.0898 -13.0886 -12.8542 -12.8532 -4.5093 -4.5084 -3.2861 -3.2841 -2.6678 -2.6662 -1.7818 -1.7781 -1.2502 -1.2495 -1.1118 -1.1064 -0.6710 -0.6677 -0.4516 -0.4479 -0.1231 -0.1198 0.3854 0.3882 0.8241 0.8278 1.0521 1.0594 1.4442 1.4471 1.6464 1.6499 2.0055 2.0095 2.1479 2.1495 2.5478 2.5541 2.7524 2.7580 2.9168 2.9205 3.0695 3.0735 3.4523 3.4560 3.8887 3.8932 4.1191 4.1205 4.4333 4.4373 11.2227 11.2235 11.8222 11.8231 12.0143 12.0198 12.9462 12.9511 13.1535 13.1557 13.7048 13.7098 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 = 0.4000-0.0117-0.0331 ( 4918 PWs) bands (ev): -15.6067 -15.6064 -14.7199 -14.7182 -14.1673 -14.1654 -13.9293 -13.9286 -13.6616 -13.6582 -13.4240 -13.4216 -13.1337 -13.1305 -12.9873 -12.9852 -4.3677 -4.3658 -3.6619 -3.6588 -2.7250 -2.7222 -1.5618 -1.5602 -1.4307 -1.4294 -1.0549 -1.0512 -0.7723 -0.7695 -0.3489 -0.3475 -0.1074 -0.1041 0.2646 0.2665 0.9237 0.9283 1.2124 1.2184 1.4738 1.4761 1.7585 1.7682 1.9642 1.9698 2.1584 2.1609 2.4072 2.4138 2.5963 2.6039 3.0514 3.0540 3.2398 3.2438 3.4953 3.5048 3.9164 3.9208 4.0855 4.0874 4.4450 4.4475 10.5799 10.5823 11.8819 11.8858 12.3067 12.3158 13.1099 13.1171 13.2715 13.2759 13.6980 13.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0117 0.1843 ( 4949 PWs) bands (ev): -15.5537 -15.5535 -14.7158 -14.7144 -14.2805 -14.2775 -13.9075 -13.9060 -13.7314 -13.7288 -13.4386 -13.4362 -13.0656 -13.0627 -12.9427 -12.9399 -4.1596 -4.1576 -3.6923 -3.6898 -3.0418 -3.0387 -1.5395 -1.5377 -1.1460 -1.1445 -0.9713 -0.9703 -0.8747 -0.8718 -0.4897 -0.4866 -0.0943 -0.0892 0.2826 0.2850 1.0437 1.0493 1.1181 1.1224 1.3691 1.3798 1.7577 1.7621 2.0416 2.0466 2.1331 2.1372 2.4802 2.4846 2.5794 2.5824 3.0315 3.0355 3.0973 3.1031 3.6278 3.6346 3.8372 3.8412 4.1375 4.1404 4.3770 4.3796 10.8051 10.8069 11.7601 11.7643 12.4560 12.4612 12.8310 12.8359 13.3717 13.3791 13.5934 13.5967 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 = 0.4000-0.0117-0.4680 ( 4932 PWs) bands (ev): -15.3806 -15.3802 -14.9662 -14.9651 -14.2848 -14.2825 -13.9714 -13.9694 -13.6788 -13.6760 -13.4060 -13.4034 -13.0742 -13.0713 -12.8672 -12.8651 -4.3664 -4.3646 -3.5202 -3.5179 -2.7391 -2.7369 -1.7344 -1.7311 -1.1672 -1.1645 -1.0639 -1.0599 -0.6941 -0.6915 -0.6169 -0.6148 -0.1973 -0.1944 0.3845 0.3870 0.8973 0.9020 1.0741 1.0776 1.3884 1.3933 1.7635 1.7703 1.9605 1.9647 2.2885 2.2913 2.5579 2.5618 2.8369 2.8400 2.9158 2.9206 2.9781 2.9854 3.4800 3.4826 3.8291 3.8314 4.1467 4.1495 4.4841 4.4862 11.1617 11.1635 11.6959 11.7012 12.4092 12.4137 12.7830 12.7898 13.2146 13.2204 13.4417 13.4432 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 = 0.4000-0.0117-0.2506 ( 4935 PWs) bands (ev): -15.4734 -15.4729 -14.9011 -14.8997 -14.2082 -14.2065 -13.9974 -13.9967 -13.6056 -13.6023 -13.3921 -13.3892 -13.1231 -13.1196 -12.9230 -12.9206 -4.5128 -4.5118 -3.5189 -3.5156 -2.3100 -2.3056 -1.9642 -1.9615 -1.4167 -1.4137 -1.0912 -1.0881 -0.6474 -0.6460 -0.4102 -0.4080 -0.2396 -0.2375 0.3913 0.3922 0.7984 0.8007 1.1343 1.1401 1.4100 1.4137 1.7928 1.8016 1.9337 1.9385 2.2415 2.2438 2.6274 2.6316 2.7089 2.7172 2.9013 2.9058 3.2018 3.2037 3.4072 3.4162 3.8469 3.8489 4.1270 4.1297 4.5275 4.5300 10.8569 10.8598 11.9947 12.0003 12.1997 12.2044 12.9226 12.9280 13.1423 13.1441 13.6124 13.6172 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 6.6003 ev ! total energy = -305.98936853 Ry Harris-Foulkes estimate = -305.98936853 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -116.35347323 Ry hartree contribution = 96.33691695 Ry xc contribution = -86.03398333 Ry ewald contribution = -199.93882892 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file SiO2.save init_run : 11.04s CPU 5.79s WALL ( 1 calls) electrons : 753.62s CPU 402.68s WALL ( 1 calls) Called by init_run: wfcinit : 9.73s CPU 5.05s WALL ( 1 calls) potinit : 0.27s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 642.60s CPU 344.09s WALL ( 27 calls) sum_band : 103.08s CPU 54.16s WALL ( 27 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 28 calls) v_h : 0.02s CPU 0.01s WALL ( 28 calls) v_xc : 0.28s CPU 0.14s WALL ( 28 calls) newd : 7.31s CPU 4.09s WALL ( 28 calls) mix_rho : 0.26s CPU 0.13s WALL ( 27 calls) Called by c_bands: init_us_2 : 1.93s CPU 0.99s WALL ( 2805 calls) cegterg : 621.54s CPU 333.39s WALL ( 1377 calls) Called by sum_band: sum_band:bec : 24.13s CPU 12.30s WALL ( 1377 calls) addusdens : 2.21s CPU 1.44s WALL ( 27 calls) Called by *egterg: h_psi : 384.10s CPU 204.66s WALL ( 5103 calls) s_psi : 38.60s CPU 19.91s WALL ( 5103 calls) g_psi : 0.66s CPU 0.32s WALL ( 3675 calls) cdiaghg : 141.66s CPU 78.31s WALL ( 5052 calls) cegterg:over : 26.48s CPU 13.96s WALL ( 3675 calls) cegterg:upda : 16.80s CPU 8.87s WALL ( 3675 calls) cegterg:last : 5.13s CPU 3.05s WALL ( 1377 calls) cdiaghg:chol : 8.14s CPU 4.51s WALL ( 5052 calls) cdiaghg:inve : 5.18s CPU 2.83s WALL ( 5052 calls) cdiaghg:para : 9.21s CPU 5.21s WALL ( 10104 calls) Called by h_psi: h_psi:vloc : 303.08s CPU 162.63s WALL ( 5103 calls) h_psi:vnl : 80.03s CPU 41.53s WALL ( 5103 calls) add_vuspsi : 47.27s CPU 24.34s WALL ( 5103 calls) General routines calbec : 44.82s CPU 23.36s WALL ( 6480 calls) fft : 0.68s CPU 0.37s WALL ( 852 calls) ffts : 0.16s CPU 0.08s WALL ( 220 calls) fftw : 340.42s CPU 182.53s WALL ( 1371784 calls) interpolate : 0.34s CPU 0.16s WALL ( 220 calls) Parallel routines fft_scatter : 162.41s CPU 87.21s WALL ( 1372856 calls) PWSCF : 12m49.58s CPU 6m56.70s WALL This run was terminated on: 4:31:46 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=