Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 8:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 k-point group (pool) 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 92 76 21 3479 2604 393 Max 93 77 22 3483 2631 397 Sum 3343 2765 783 125335 94317 14229 bravais-lattice index = 14 lattice parameter (alat) = 13.0039 a.u. unit-cell volume = 1272.5226 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 67.0000 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)= 13.003887 celldm(2)= 0.959299 celldm(3)= 0.875137 celldm(4)= 0.408639 celldm(5)= 0.483130 celldm(6)= 0.601684 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.577195 0.766225 0.000000 ) a(3) = ( 0.422805 0.129229 0.755248 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.753297 -0.430928 ) b(2) = ( 0.000000 1.305100 -0.223313 ) b(3) = ( 0.000000 0.000000 1.324068 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2648135), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5296271), wk = 0.0160000 k( 4) = ( 0.0000000 0.2610201 -0.0446625), wk = 0.0160000 k( 5) = ( 0.0000000 0.2610201 0.2201510), wk = 0.0160000 k( 6) = ( 0.0000000 0.2610201 0.4849646), wk = 0.0160000 k( 7) = ( 0.0000000 0.2610201 -0.5742896), wk = 0.0160000 k( 8) = ( 0.0000000 0.2610201 -0.3094761), wk = 0.0160000 k( 9) = ( 0.0000000 0.5220401 -0.0893251), wk = 0.0160000 k( 10) = ( 0.0000000 0.5220401 0.1754885), wk = 0.0160000 k( 11) = ( 0.0000000 0.5220401 0.4403020), wk = 0.0160000 k( 12) = ( 0.0000000 0.5220401 -0.6189522), wk = 0.0160000 k( 13) = ( 0.0000000 0.5220401 -0.3541386), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1506594 -0.0861856), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1506594 0.1786280), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1506594 0.4434415), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1506594 -0.6158126), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1506594 -0.3509991), wk = 0.0160000 k( 19) = ( 0.2000000 0.1103606 -0.1308481), wk = 0.0160000 k( 20) = ( 0.2000000 0.1103606 0.1339655), wk = 0.0160000 k( 21) = ( 0.2000000 0.1103606 0.3987790), wk = 0.0160000 k( 22) = ( 0.2000000 0.1103606 -0.6604752), wk = 0.0160000 k( 23) = ( 0.2000000 0.1103606 -0.3956616), wk = 0.0160000 k( 24) = ( 0.2000000 0.3713807 -0.1755106), wk = 0.0160000 k( 25) = ( 0.2000000 0.3713807 0.0893029), wk = 0.0160000 k( 26) = ( 0.2000000 0.3713807 0.3541165), wk = 0.0160000 k( 27) = ( 0.2000000 0.3713807 -0.7051377), wk = 0.0160000 k( 28) = ( 0.2000000 0.3713807 -0.4403242), wk = 0.0160000 k( 29) = ( 0.2000000 -0.6726995 0.0031395), wk = 0.0160000 k( 30) = ( 0.2000000 -0.6726995 0.2679531), wk = 0.0160000 k( 31) = ( 0.2000000 -0.6726995 0.5327666), wk = 0.0160000 k( 32) = ( 0.2000000 -0.6726995 -0.5264876), wk = 0.0160000 k( 33) = ( 0.2000000 -0.6726995 -0.2616740), wk = 0.0160000 k( 34) = ( 0.2000000 -0.4116795 -0.0415230), wk = 0.0160000 k( 35) = ( 0.2000000 -0.4116795 0.2232905), wk = 0.0160000 k( 36) = ( 0.2000000 -0.4116795 0.4881041), wk = 0.0160000 k( 37) = ( 0.2000000 -0.4116795 -0.5711501), wk = 0.0160000 k( 38) = ( 0.2000000 -0.4116795 -0.3063366), wk = 0.0160000 k( 39) = ( 0.4000000 -0.3013189 -0.1723711), wk = 0.0160000 k( 40) = ( 0.4000000 -0.3013189 0.0924424), wk = 0.0160000 k( 41) = ( 0.4000000 -0.3013189 0.3572560), wk = 0.0160000 k( 42) = ( 0.4000000 -0.3013189 -0.7019982), wk = 0.0160000 k( 43) = ( 0.4000000 -0.3013189 -0.4371847), wk = 0.0160000 k( 44) = ( 0.4000000 -0.0402988 -0.2170336), wk = 0.0160000 k( 45) = ( 0.4000000 -0.0402988 0.0477799), wk = 0.0160000 k( 46) = ( 0.4000000 -0.0402988 0.3125934), wk = 0.0160000 k( 47) = ( 0.4000000 -0.0402988 -0.7466607), wk = 0.0160000 k( 48) = ( 0.4000000 -0.0402988 -0.4818472), wk = 0.0160000 k( 49) = ( 0.4000000 0.2207213 -0.2616962), wk = 0.0160000 k( 50) = ( 0.4000000 0.2207213 0.0031174), wk = 0.0160000 k( 51) = ( 0.4000000 0.2207213 0.2679309), wk = 0.0160000 k( 52) = ( 0.4000000 0.2207213 -0.7913233), wk = 0.0160000 k( 53) = ( 0.4000000 0.2207213 -0.5265097), wk = 0.0160000 k( 54) = ( 0.4000000 -0.8233590 -0.0830460), wk = 0.0160000 k( 55) = ( 0.4000000 -0.8233590 0.1817675), wk = 0.0160000 k( 56) = ( 0.4000000 -0.8233590 0.4465810), wk = 0.0160000 k( 57) = ( 0.4000000 -0.8233590 -0.6126731), wk = 0.0160000 k( 58) = ( 0.4000000 -0.8233590 -0.3478596), wk = 0.0160000 k( 59) = ( 0.4000000 -0.5623389 -0.1277086), wk = 0.0160000 k( 60) = ( 0.4000000 -0.5623389 0.1371050), wk = 0.0160000 k( 61) = ( 0.4000000 -0.5623389 0.4019185), wk = 0.0160000 k( 62) = ( 0.4000000 -0.5623389 -0.6573357), wk = 0.0160000 k( 63) = ( 0.4000000 -0.5623389 -0.3925221), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 125335 G-vectors FFT dimensions: ( 75, 72, 72) Smooth grid: 94317 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 692, 76) NL pseudopotentials 0.68 Mb ( 346, 128) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3482) G-vector shells 0.02 Mb ( 3230) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 692, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.30 Mb ( 128, 2, 76) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 63.97473, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 69.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 28.6 secs total energy = -478.95714401 Ry Harris-Foulkes estimate = -480.93988719 Ry estimated scf accuracy < 2.69609767 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-03, avg # of iterations = 3.8 total cpu time spent up to now is 52.7 secs total energy = -479.27489429 Ry Harris-Foulkes estimate = -481.72621543 Ry estimated scf accuracy < 6.10501264 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-03, avg # of iterations = 2.1 total cpu time spent up to now is 72.3 secs total energy = -480.29579306 Ry Harris-Foulkes estimate = -480.30228213 Ry estimated scf accuracy < 0.02625460 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-05, avg # of iterations = 6.3 total cpu time spent up to now is 98.7 secs total energy = -480.30089280 Ry Harris-Foulkes estimate = -480.30310829 Ry estimated scf accuracy < 0.00437290 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-06, avg # of iterations = 2.5 total cpu time spent up to now is 118.1 secs total energy = -480.30152871 Ry Harris-Foulkes estimate = -480.30156808 Ry estimated scf accuracy < 0.00012579 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 3.1 total cpu time spent up to now is 138.6 secs total energy = -480.30155594 Ry Harris-Foulkes estimate = -480.30155332 Ry estimated scf accuracy < 0.00001105 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 3.0 total cpu time spent up to now is 159.7 secs total energy = -480.30155634 Ry Harris-Foulkes estimate = -480.30156162 Ry estimated scf accuracy < 0.00001586 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 2.1 total cpu time spent up to now is 178.2 secs total energy = -480.30155909 Ry Harris-Foulkes estimate = -480.30155924 Ry estimated scf accuracy < 0.00000040 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-10, avg # of iterations = 2.7 total cpu time spent up to now is 199.7 secs total energy = -480.30155917 Ry Harris-Foulkes estimate = -480.30155918 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 218.8 secs total energy = -480.30155917 Ry Harris-Foulkes estimate = -480.30155918 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 237.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11785 PWs) bands (ev): -49.1633 -49.1633 -49.1577 -49.1577 -49.1529 -49.1529 -49.1485 -49.1485 -21.2506 -21.2506 -21.2441 -21.2441 -21.2353 -21.2353 -21.2056 -21.2056 -21.0893 -21.0893 -21.0836 -21.0836 -21.0710 -21.0710 -21.0410 -21.0410 -21.0410 -21.0410 -21.0165 -21.0165 -20.9790 -20.9790 -20.9713 -20.9713 -12.3752 -12.3752 -12.0209 -12.0209 -11.8529 -11.8529 -11.7873 -11.7873 -5.3370 -5.3370 -5.0159 -5.0159 -3.8100 -3.8100 -3.5220 -3.5220 -1.6365 -1.6365 -0.8412 -0.8412 -0.5640 -0.5640 0.1332 0.1332 0.2914 0.2914 0.2959 0.2959 0.4147 0.4147 0.9371 0.9371 1.8504 1.8504 4.2324 4.2324 4.9775 4.9775 5.4891 5.4891 5.8967 5.8967 6.7208 6.7208 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 0.2648 ( 11776 PWs) bands (ev): -49.1627 -49.1627 -49.1575 -49.1575 -49.1532 -49.1532 -49.1490 -49.1490 -21.2488 -21.2488 -21.2416 -21.2415 -21.2338 -21.2338 -21.2074 -21.2074 -21.0871 -21.0871 -21.0819 -21.0819 -21.0693 -21.0693 -21.0457 -21.0457 -21.0362 -21.0362 -21.0170 -21.0170 -20.9862 -20.9862 -20.9738 -20.9738 -12.3251 -12.3251 -12.0270 -12.0270 -11.8792 -11.8792 -11.8097 -11.8097 -5.2765 -5.2765 -4.9830 -4.9830 -3.9421 -3.9421 -3.6084 -3.6084 -1.4564 -1.4564 -0.8870 -0.8870 -0.5142 -0.5142 0.0280 0.0280 0.1797 0.1797 0.2742 0.2742 0.5004 0.5004 0.8311 0.8311 2.3345 2.3345 4.0558 4.0558 5.0316 5.0316 5.3406 5.3406 5.7323 5.7323 6.9286 6.9286 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 0.5296 ( 11779 PWs) bands (ev): -49.1618 -49.1618 -49.1568 -49.1568 -49.1542 -49.1542 -49.1497 -49.1497 -21.2481 -21.2481 -21.2361 -21.2361 -21.2288 -21.2288 -21.2120 -21.2120 -21.0829 -21.0829 -21.0800 -21.0800 -21.0651 -21.0651 -21.0471 -21.0471 -21.0312 -21.0312 -21.0174 -21.0174 -21.0063 -21.0063 -20.9747 -20.9747 -12.2075 -12.2075 -12.0544 -12.0544 -11.9432 -11.9432 -11.8436 -11.8436 -5.2209 -5.2209 -4.7591 -4.7591 -4.3423 -4.3423 -3.6532 -3.6532 -1.2745 -1.2745 -0.7899 -0.7899 -0.4910 -0.4910 -0.3150 -0.3150 0.1517 0.1517 0.3909 0.3909 0.5422 0.5422 0.7761 0.7761 3.0778 3.0778 3.8151 3.8151 4.4156 4.4156 5.6062 5.6062 5.7648 5.7648 7.1735 7.1735 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 0.2610-0.0447 ( 11776 PWs) bands (ev): -49.1627 -49.1627 -49.1575 -49.1575 -49.1532 -49.1532 -49.1490 -49.1490 -21.2488 -21.2488 -21.2416 -21.2415 -21.2338 -21.2338 -21.2074 -21.2074 -21.0871 -21.0871 -21.0819 -21.0819 -21.0693 -21.0693 -21.0457 -21.0457 -21.0362 -21.0362 -21.0170 -21.0170 -20.9862 -20.9862 -20.9738 -20.9738 -12.3251 -12.3251 -12.0270 -12.0270 -11.8792 -11.8792 -11.8097 -11.8097 -5.2765 -5.2765 -4.9830 -4.9830 -3.9421 -3.9421 -3.6084 -3.6084 -1.4564 -1.4564 -0.8870 -0.8870 -0.5142 -0.5142 0.0280 0.0280 0.1797 0.1797 0.2742 0.2742 0.5004 0.5004 0.8311 0.8311 2.3345 2.3345 4.0558 4.0558 5.0316 5.0316 5.3406 5.3406 5.7323 5.7323 6.9286 6.9286 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 0.2610 0.2202 ( 11764 PWs) bands (ev): -49.1623 -49.1623 -49.1568 -49.1568 -49.1539 -49.1539 -49.1494 -49.1494 -21.2459 -21.2459 -21.2390 -21.2390 -21.2347 -21.2347 -21.2075 -21.2075 -21.0849 -21.0849 -21.0820 -21.0820 -21.0678 -21.0678 -21.0413 -21.0413 -21.0400 -21.0400 -21.0165 -21.0165 -20.9895 -20.9895 -20.9801 -20.9801 -12.3017 -12.3017 -12.0477 -12.0477 -11.8883 -11.8883 -11.7984 -11.7984 -5.3122 -5.3122 -5.0910 -5.0910 -3.8078 -3.8078 -3.5162 -3.5162 -1.4185 -1.4185 -1.1429 -1.1429 -0.2723 -0.2723 -0.2556 -0.2556 0.1225 0.1225 0.1394 0.1394 0.6243 0.6243 0.9513 0.9513 2.5736 2.5736 3.9189 3.9189 5.3253 5.3253 5.6103 5.6103 5.9080 5.9080 6.4380 6.4380 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 0.2610 0.4850 ( 11783 PWs) bands (ev): -49.1612 -49.1612 -49.1562 -49.1562 -49.1548 -49.1548 -49.1503 -49.1503 -21.2439 -21.2439 -21.2351 -21.2351 -21.2300 -21.2300 -21.2115 -21.2115 -21.0815 -21.0815 -21.0789 -21.0789 -21.0642 -21.0642 -21.0443 -21.0443 -21.0341 -21.0341 -21.0158 -21.0158 -21.0073 -21.0073 -20.9837 -20.9837 -12.2052 -12.2052 -12.0692 -12.0692 -11.9309 -11.9309 -11.8348 -11.8348 -5.2499 -5.2499 -5.0814 -5.0814 -3.9135 -3.9135 -3.6143 -3.6143 -1.3157 -1.3157 -1.1238 -1.1238 -0.4901 -0.4901 -0.1293 -0.1293 0.1142 0.1142 0.1753 0.1753 0.7047 0.7047 0.9055 0.9055 3.1150 3.1150 3.6676 3.6676 4.9968 4.9968 5.6889 5.6889 5.8358 5.8358 6.6747 6.6747 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 0.2610-0.5743 ( 11793 PWs) bands (ev): -49.1609 -49.1609 -49.1574 -49.1574 -49.1536 -49.1536 -49.1505 -49.1505 -21.2437 -21.2437 -21.2365 -21.2365 -21.2261 -21.2261 -21.2145 -21.2145 -21.0822 -21.0822 -21.0761 -21.0761 -21.0638 -21.0638 -21.0498 -21.0498 -21.0283 -21.0283 -21.0198 -21.0198 -21.0056 -21.0056 -20.9841 -20.9841 -12.1659 -12.1659 -12.0437 -12.0437 -11.9722 -11.9722 -11.8654 -11.8654 -5.2272 -5.2272 -4.8026 -4.8026 -4.3104 -4.3104 -3.6549 -3.6549 -1.3760 -1.3760 -0.9028 -0.9028 -0.4454 -0.4454 -0.0594 -0.0594 0.1078 0.1078 0.2690 0.2690 0.6691 0.6691 0.8016 0.8016 3.2313 3.2313 3.8010 3.8010 4.2434 4.2434 5.6665 5.6665 5.9269 5.9269 7.0882 7.0883 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 = 0.0000 0.2610-0.3095 ( 11774 PWs) bands (ev): -49.1619 -49.1619 -49.1578 -49.1578 -49.1530 -49.1530 -49.1496 -49.1496 -21.2450 -21.2450 -21.2416 -21.2416 -21.2307 -21.2307 -21.2103 -21.2103 -21.0855 -21.0855 -21.0779 -21.0779 -21.0684 -21.0684 -21.0501 -21.0501 -21.0318 -21.0318 -21.0186 -21.0186 -20.9883 -20.9883 -20.9812 -20.9812 -12.2619 -12.2619 -12.0099 -12.0099 -11.9300 -11.9300 -11.8458 -11.8458 -5.2286 -5.2286 -4.7255 -4.7255 -4.3588 -4.3588 -3.6537 -3.6537 -1.4034 -1.4034 -0.7537 -0.7537 -0.5620 -0.5620 0.1022 0.1022 0.1655 0.1655 0.3378 0.3378 0.5069 0.5069 0.7175 0.7175 2.7174 2.7174 3.9794 3.9794 4.4241 4.4241 5.5015 5.5015 5.7270 5.7270 7.0926 7.0926 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 0.5220-0.0893 ( 11779 PWs) bands (ev): -49.1618 -49.1618 -49.1568 -49.1568 -49.1542 -49.1542 -49.1497 -49.1497 -21.2481 -21.2481 -21.2361 -21.2361 -21.2288 -21.2288 -21.2120 -21.2120 -21.0829 -21.0829 -21.0800 -21.0800 -21.0651 -21.0651 -21.0471 -21.0471 -21.0312 -21.0312 -21.0174 -21.0174 -21.0063 -21.0063 -20.9747 -20.9747 -12.2075 -12.2075 -12.0544 -12.0544 -11.9432 -11.9432 -11.8436 -11.8436 -5.2209 -5.2209 -4.7591 -4.7591 -4.3423 -4.3423 -3.6532 -3.6532 -1.2745 -1.2745 -0.7899 -0.7899 -0.4910 -0.4910 -0.3150 -0.3150 0.1517 0.1517 0.3909 0.3909 0.5422 0.5422 0.7761 0.7761 3.0778 3.0778 3.8151 3.8151 4.4156 4.4156 5.6062 5.6062 5.7648 5.7648 7.1735 7.1735 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 0.5220 0.1755 ( 11783 PWs) bands (ev): -49.1612 -49.1612 -49.1562 -49.1562 -49.1548 -49.1548 -49.1503 -49.1503 -21.2439 -21.2439 -21.2351 -21.2351 -21.2300 -21.2300 -21.2115 -21.2115 -21.0815 -21.0815 -21.0789 -21.0789 -21.0642 -21.0642 -21.0443 -21.0443 -21.0341 -21.0341 -21.0158 -21.0158 -21.0073 -21.0073 -20.9837 -20.9837 -12.2052 -12.2052 -12.0692 -12.0692 -11.9309 -11.9309 -11.8348 -11.8348 -5.2499 -5.2499 -5.0814 -5.0814 -3.9135 -3.9135 -3.6143 -3.6143 -1.3157 -1.3157 -1.1238 -1.1238 -0.4901 -0.4901 -0.1293 -0.1293 0.1142 0.1142 0.1753 0.1753 0.7047 0.7047 0.9055 0.9055 3.1150 3.1150 3.6676 3.6676 4.9968 4.9968 5.6889 5.6889 5.8358 5.8358 6.6747 6.6747 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 0.5220 0.4403 ( 11764 PWs) bands (ev): -49.1597 -49.1597 -49.1565 -49.1565 -49.1546 -49.1546 -49.1517 -49.1517 -21.2382 -21.2382 -21.2347 -21.2347 -21.2263 -21.2263 -21.2142 -21.2142 -21.0788 -21.0788 -21.0759 -21.0759 -21.0591 -21.0591 -21.0449 -21.0449 -21.0319 -21.0319 -21.0141 -21.0141 -21.0127 -21.0127 -21.0000 -21.0000 -12.1556 -12.1556 -12.0893 -12.0893 -11.9280 -11.9280 -11.8604 -11.8604 -5.2763 -5.2763 -5.2138 -5.2138 -3.7213 -3.7213 -3.5755 -3.5755 -1.4523 -1.4523 -1.3791 -1.3791 -0.2969 -0.2969 0.0118 0.0118 0.0666 0.0666 0.0878 0.0878 0.8245 0.8245 0.9334 0.9334 3.3129 3.3129 3.4669 3.4669 5.7898 5.7898 5.8518 5.8518 5.8710 5.8710 5.8828 5.8828 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 0.5220-0.6190 ( 11767 PWs) bands (ev): -49.1589 -49.1589 -49.1580 -49.1580 -49.1531 -49.1531 -49.1524 -49.1524 -21.2374 -21.2374 -21.2363 -21.2363 -21.2216 -21.2216 -21.2183 -21.2183 -21.0792 -21.0792 -21.0745 -21.0745 -21.0559 -21.0559 -21.0516 -21.0516 -21.0250 -21.0250 -21.0227 -21.0227 -21.0056 -21.0056 -21.0028 -21.0028 -12.1228 -12.1228 -12.0853 -12.0853 -11.9327 -11.9327 -11.8971 -11.8971 -5.2458 -5.2458 -5.1347 -5.1347 -3.8593 -3.8593 -3.6490 -3.6490 -1.4504 -1.4504 -1.2847 -1.2847 -0.1566 -0.1566 -0.0661 -0.0661 0.0736 0.0736 0.1355 0.1355 0.8344 0.8344 0.8660 0.8660 3.3527 3.3527 3.5266 3.5266 4.9152 4.9152 5.7626 5.7626 5.9897 5.9897 6.7048 6.7048 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 0.5220-0.3541 ( 11793 PWs) bands (ev): -49.1609 -49.1609 -49.1574 -49.1574 -49.1536 -49.1536 -49.1505 -49.1505 -21.2437 -21.2437 -21.2365 -21.2365 -21.2261 -21.2261 -21.2145 -21.2145 -21.0822 -21.0822 -21.0761 -21.0761 -21.0638 -21.0638 -21.0498 -21.0498 -21.0283 -21.0283 -21.0198 -21.0198 -21.0056 -21.0056 -20.9841 -20.9841 -12.1659 -12.1659 -12.0437 -12.0437 -11.9722 -11.9722 -11.8654 -11.8654 -5.2272 -5.2272 -4.8026 -4.8026 -4.3104 -4.3104 -3.6549 -3.6549 -1.3760 -1.3760 -0.9028 -0.9028 -0.4454 -0.4454 -0.0594 -0.0594 0.1078 0.1078 0.2690 0.2690 0.6691 0.6691 0.8016 0.8016 3.2313 3.2313 3.8010 3.8010 4.2434 4.2434 5.6665 5.6665 5.9269 5.9269 7.0882 7.0882 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 = 0.2000-0.1507-0.0862 ( 11776 PWs) bands (ev): -49.1627 -49.1627 -49.1575 -49.1575 -49.1532 -49.1532 -49.1490 -49.1490 -21.2488 -21.2488 -21.2416 -21.2415 -21.2338 -21.2338 -21.2074 -21.2074 -21.0871 -21.0871 -21.0819 -21.0819 -21.0693 -21.0693 -21.0457 -21.0457 -21.0362 -21.0362 -21.0170 -21.0170 -20.9862 -20.9862 -20.9738 -20.9738 -12.3251 -12.3251 -12.0270 -12.0270 -11.8792 -11.8792 -11.8097 -11.8097 -5.2765 -5.2765 -4.9830 -4.9830 -3.9421 -3.9421 -3.6084 -3.6084 -1.4564 -1.4564 -0.8870 -0.8870 -0.5142 -0.5142 0.0280 0.0280 0.1797 0.1797 0.2742 0.2742 0.5004 0.5004 0.8311 0.8311 2.3345 2.3345 4.0558 4.0558 5.0316 5.0316 5.3406 5.3406 5.7323 5.7323 6.9286 6.9286 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 = 0.2000-0.1507 0.1786 ( 11754 PWs) bands (ev): -49.1623 -49.1623 -49.1568 -49.1568 -49.1539 -49.1539 -49.1494 -49.1494 -21.2451 -21.2451 -21.2407 -21.2407 -21.2332 -21.2332 -21.2076 -21.2076 -21.0867 -21.0867 -21.0792 -21.0792 -21.0684 -21.0684 -21.0445 -21.0445 -21.0361 -21.0361 -21.0174 -21.0174 -20.9892 -20.9892 -20.9804 -20.9804 -12.3054 -12.3054 -12.0232 -12.0232 -11.8884 -11.8884 -11.8279 -11.8279 -5.1657 -5.1657 -4.9874 -4.9874 -4.0769 -4.0769 -3.6960 -3.6960 -1.3572 -1.3572 -0.7065 -0.7065 -0.6057 -0.6057 0.1798 0.1798 0.2086 0.2086 0.2996 0.2996 0.4459 0.4459 0.5296 0.5296 2.5054 2.5054 4.1037 4.1037 4.9409 4.9409 5.1842 5.1842 5.7629 5.7629 6.8957 6.8957 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 = 0.2000-0.1507 0.4434 ( 11789 PWs) bands (ev): -49.1612 -49.1612 -49.1562 -49.1562 -49.1548 -49.1548 -49.1503 -49.1503 -21.2436 -21.2436 -21.2355 -21.2355 -21.2293 -21.2293 -21.2117 -21.2117 -21.0831 -21.0831 -21.0766 -21.0766 -21.0645 -21.0645 -21.0460 -21.0460 -21.0312 -21.0312 -21.0178 -21.0178 -21.0070 -21.0070 -20.9839 -20.9839 -12.2066 -12.2066 -12.0284 -12.0284 -11.9461 -11.9461 -11.8711 -11.8711 -5.0968 -5.0968 -4.7687 -4.7687 -4.3990 -4.3990 -3.8236 -3.8236 -1.1548 -1.1548 -0.7294 -0.7294 -0.4835 -0.4835 -0.1458 -0.1458 0.0775 0.0775 0.3454 0.3454 0.5218 0.5218 0.6771 0.6771 3.0836 3.0836 3.9626 3.9626 4.4279 4.4279 5.0387 5.0387 6.1477 6.1477 7.0870 7.0870 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 = 0.2000-0.1507-0.6158 ( 11796 PWs) bands (ev): -49.1609 -49.1609 -49.1574 -49.1574 -49.1536 -49.1536 -49.1505 -49.1505 -21.2439 -21.2439 -21.2358 -21.2358 -21.2267 -21.2267 -21.2143 -21.2143 -21.0806 -21.0806 -21.0782 -21.0782 -21.0637 -21.0637 -21.0485 -21.0485 -21.0305 -21.0304 -21.0180 -21.0180 -21.0062 -21.0062 -20.9842 -20.9842 -12.1450 -12.1450 -12.0584 -12.0584 -11.9645 -11.9645 -11.8847 -11.8847 -5.1221 -5.1221 -4.7763 -4.7763 -4.3243 -4.3243 -3.8649 -3.8649 -1.1071 -1.1071 -0.7231 -0.7231 -0.6168 -0.6168 -0.3106 -0.3106 0.1423 0.1423 0.3031 0.3031 0.6224 0.6224 0.8123 0.8123 3.3752 3.3752 3.7378 3.7378 4.2982 4.2982 5.0989 5.0989 6.1934 6.1934 7.1926 7.1926 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 = 0.2000-0.1507-0.3510 ( 11783 PWs) bands (ev): -49.1619 -49.1619 -49.1578 -49.1578 -49.1530 -49.1530 -49.1496 -49.1496 -21.2458 -21.2458 -21.2404 -21.2403 -21.2315 -21.2315 -21.2101 -21.2101 -21.0834 -21.0834 -21.0812 -21.0811 -21.0678 -21.0678 -21.0489 -21.0489 -21.0335 -21.0335 -21.0176 -21.0176 -20.9885 -20.9885 -20.9810 -20.9810 -12.2536 -12.2536 -12.0375 -12.0375 -11.9087 -11.9087 -11.8458 -11.8458 -5.2146 -5.2146 -4.9599 -4.9599 -3.9153 -3.9153 -3.8380 -3.8380 -1.1850 -1.1850 -1.0289 -1.0289 -0.4330 -0.4330 -0.3259 -0.3259 0.2373 0.2373 0.2382 0.2382 0.6037 0.6037 0.9042 0.9042 2.8121 2.8121 3.8210 3.8210 4.8048 4.8048 5.3555 5.3555 5.7042 5.7042 7.1226 7.1229 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 = 0.2000 0.1104-0.1308 ( 11768 PWs) bands (ev): -49.1629 -49.1629 -49.1586 -49.1586 -49.1521 -49.1521 -49.1488 -49.1488 -21.2503 -21.2503 -21.2451 -21.2451 -21.2324 -21.2324 -21.2087 -21.2087 -21.0873 -21.0873 -21.0821 -21.0821 -21.0711 -21.0711 -21.0507 -21.0507 -21.0328 -21.0328 -21.0175 -21.0175 -20.9783 -20.9783 -20.9721 -20.9721 -12.3195 -12.3195 -12.0089 -12.0089 -11.8735 -11.8735 -11.8434 -11.8434 -5.2448 -5.2448 -4.8832 -4.8832 -3.8954 -3.8954 -3.8635 -3.8635 -1.4212 -1.4212 -0.7482 -0.7482 -0.7428 -0.7428 0.1832 0.1832 0.3068 0.3069 0.3652 0.3652 0.3748 0.3748 0.8836 0.8836 2.2931 2.2931 3.9544 3.9544 4.7689 4.7689 5.3331 5.3331 5.4422 5.4422 7.1469 7.1470 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 0.1104 0.1340 ( 11776 PWs) bands (ev): -49.1627 -49.1627 -49.1575 -49.1575 -49.1532 -49.1532 -49.1490 -49.1490 -21.2488 -21.2488 -21.2416 -21.2415 -21.2338 -21.2338 -21.2074 -21.2074 -21.0871 -21.0871 -21.0819 -21.0819 -21.0693 -21.0693 -21.0457 -21.0457 -21.0362 -21.0362 -21.0170 -21.0170 -20.9862 -20.9862 -20.9738 -20.9738 -12.3251 -12.3251 -12.0270 -12.0270 -11.8792 -11.8792 -11.8097 -11.8097 -5.2765 -5.2765 -4.9830 -4.9830 -3.9421 -3.9421 -3.6084 -3.6084 -1.4564 -1.4564 -0.8870 -0.8870 -0.5142 -0.5142 0.0280 0.0280 0.1797 0.1797 0.2742 0.2742 0.5004 0.5004 0.8311 0.8311 2.3345 2.3345 4.0558 4.0558 5.0316 5.0316 5.3406 5.3406 5.7323 5.7323 6.9286 6.9286 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 0.1104 0.3988 ( 11783 PWs) bands (ev): -49.1620 -49.1620 -49.1556 -49.1556 -49.1552 -49.1552 -49.1495 -49.1495 -21.2480 -21.2480 -21.2353 -21.2353 -21.2309 -21.2309 -21.2104 -21.2104 -21.0837 -21.0837 -21.0803 -21.0803 -21.0653 -21.0653 -21.0443 -21.0443 -21.0337 -21.0337 -21.0163 -21.0163 -21.0069 -21.0069 -20.9746 -20.9746 -12.2401 -12.2401 -12.0501 -12.0501 -11.9231 -11.9231 -11.8324 -11.8324 -5.1484 -5.1484 -5.0344 -5.0344 -4.0454 -4.0454 -3.7012 -3.7012 -1.1628 -1.1628 -1.0314 -1.0314 -0.3872 -0.3872 -0.2907 -0.2907 0.1354 0.1354 0.2690 0.2690 0.6187 0.6187 0.7610 0.7610 2.9038 2.9038 3.8687 3.8687 4.9986 4.9986 5.0479 5.0479 6.0387 6.0387 7.0720 7.0720 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 0.1104-0.6605 ( 11798 PWs) bands (ev): -49.1615 -49.1615 -49.1578 -49.1578 -49.1533 -49.1533 -49.1499 -49.1499 -21.2482 -21.2482 -21.2367 -21.2367 -21.2252 -21.2252 -21.2156 -21.2156 -21.0818 -21.0818 -21.0793 -21.0793 -21.0648 -21.0648 -21.0510 -21.0510 -21.0276 -21.0276 -21.0198 -21.0198 -21.0055 -21.0055 -20.9749 -20.9749 -12.1385 -12.1385 -12.0658 -12.0658 -11.9748 -11.9748 -11.8741 -11.8741 -5.1094 -5.1094 -4.7876 -4.7876 -4.3290 -4.3290 -3.8279 -3.8279 -1.1698 -1.1698 -0.8139 -0.8139 -0.6358 -0.6358 -0.2020 -0.2020 0.1854 0.1854 0.3823 0.3823 0.6182 0.6182 0.7542 0.7542 3.3635 3.3635 3.7053 3.7053 4.2477 4.2477 4.9696 4.9696 6.3816 6.3816 7.2651 7.2651 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 0.1104-0.3957 ( 11769 PWs) bands (ev): -49.1621 -49.1621 -49.1590 -49.1590 -49.1520 -49.1520 -49.1494 -49.1494 -21.2486 -21.2486 -21.2429 -21.2429 -21.2287 -21.2287 -21.2126 -21.2126 -21.0843 -21.0843 -21.0800 -21.0800 -21.0690 -21.0690 -21.0547 -21.0547 -21.0294 -21.0294 -21.0190 -21.0190 -20.9853 -20.9853 -20.9746 -20.9746 -12.2288 -12.2288 -12.0064 -12.0064 -11.9381 -11.9381 -11.8794 -11.8794 -5.1494 -5.1494 -4.6848 -4.6848 -4.3377 -4.3377 -3.8565 -3.8565 -1.2695 -1.2695 -0.8561 -0.8561 -0.5861 -0.5861 -0.0723 -0.0723 0.2911 0.2911 0.4133 0.4133 0.5270 0.5270 0.8042 0.8042 2.9125 2.9125 3.7984 3.7984 4.2413 4.2413 5.0824 5.0824 5.8976 5.8976 7.3992 7.3992 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 0.3714-0.1755 ( 11769 PWs) bands (ev): -49.1621 -49.1621 -49.1590 -49.1590 -49.1520 -49.1520 -49.1494 -49.1494 -21.2486 -21.2486 -21.2429 -21.2429 -21.2287 -21.2287 -21.2126 -21.2126 -21.0843 -21.0843 -21.0800 -21.0800 -21.0690 -21.0690 -21.0547 -21.0547 -21.0294 -21.0294 -21.0190 -21.0190 -20.9853 -20.9853 -20.9746 -20.9746 -12.2288 -12.2288 -12.0064 -12.0064 -11.9381 -11.9381 -11.8794 -11.8794 -5.1494 -5.1494 -4.6848 -4.6848 -4.3377 -4.3377 -3.8565 -3.8565 -1.2695 -1.2695 -0.8561 -0.8561 -0.5861 -0.5861 -0.0723 -0.0723 0.2911 0.2911 0.4133 0.4133 0.5270 0.5270 0.8042 0.8042 2.9125 2.9125 3.7984 3.7984 4.2413 4.2413 5.0824 5.0824 5.8976 5.8976 7.3992 7.3992 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 0.3714 0.0893 ( 11783 PWs) bands (ev): -49.1619 -49.1619 -49.1578 -49.1578 -49.1530 -49.1530 -49.1496 -49.1496 -21.2458 -21.2458 -21.2404 -21.2403 -21.2315 -21.2315 -21.2101 -21.2101 -21.0834 -21.0834 -21.0812 -21.0811 -21.0678 -21.0678 -21.0489 -21.0489 -21.0335 -21.0335 -21.0176 -21.0176 -20.9885 -20.9885 -20.9810 -20.9810 -12.2536 -12.2536 -12.0375 -12.0375 -11.9087 -11.9087 -11.8458 -11.8458 -5.2146 -5.2146 -4.9599 -4.9599 -3.9153 -3.9153 -3.8380 -3.8380 -1.1850 -1.1850 -1.0289 -1.0289 -0.4330 -0.4330 -0.3259 -0.3259 0.2373 0.2373 0.2382 0.2382 0.6037 0.6037 0.9042 0.9042 2.8121 2.8121 3.8210 3.8210 4.8048 4.8048 5.3555 5.3555 5.7042 5.7042 7.1226 7.1226 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 0.3714 0.3541 ( 11783 PWs) bands (ev): -49.1612 -49.1612 -49.1562 -49.1562 -49.1548 -49.1548 -49.1503 -49.1503 -21.2439 -21.2439 -21.2351 -21.2351 -21.2300 -21.2300 -21.2115 -21.2115 -21.0815 -21.0815 -21.0789 -21.0789 -21.0642 -21.0642 -21.0443 -21.0443 -21.0341 -21.0341 -21.0158 -21.0158 -21.0073 -21.0073 -20.9837 -20.9837 -12.2052 -12.2052 -12.0692 -12.0692 -11.9309 -11.9309 -11.8348 -11.8348 -5.2499 -5.2499 -5.0814 -5.0814 -3.9135 -3.9135 -3.6143 -3.6143 -1.3157 -1.3157 -1.1238 -1.1238 -0.4901 -0.4901 -0.1293 -0.1293 0.1142 0.1142 0.1753 0.1753 0.7047 0.7047 0.9055 0.9055 3.1150 3.1150 3.6676 3.6676 4.9968 4.9968 5.6889 5.6889 5.8358 5.8358 6.6747 6.6747 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 0.3714-0.7051 ( 11798 PWs) bands (ev): -49.1606 -49.1606 -49.1580 -49.1580 -49.1531 -49.1531 -49.1507 -49.1507 -21.2438 -21.2438 -21.2369 -21.2369 -21.2236 -21.2236 -21.2170 -21.2170 -21.0815 -21.0815 -21.0761 -21.0761 -21.0629 -21.0629 -21.0522 -21.0522 -21.0263 -21.0263 -21.0213 -21.0213 -21.0049 -21.0049 -20.9842 -20.9842 -12.1220 -12.1220 -12.0873 -12.0873 -11.9548 -11.9548 -11.8801 -11.8801 -5.1351 -5.1351 -5.1088 -5.1088 -3.9245 -3.9245 -3.7718 -3.7718 -1.3225 -1.3225 -1.2238 -1.2238 -0.3668 -0.3668 -0.0601 -0.0601 0.1719 0.1719 0.2282 0.2282 0.7505 0.7505 0.8469 0.8469 3.3982 3.3982 3.5149 3.5149 4.8080 4.8080 4.9316 4.9316 6.6056 6.6056 6.9819 6.9820 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 0.3714-0.4403 ( 11782 PWs) bands (ev): -49.1610 -49.1610 -49.1595 -49.1595 -49.1516 -49.1516 -49.1504 -49.1504 -21.2445 -21.2445 -21.2430 -21.2430 -21.2246 -21.2246 -21.2168 -21.2168 -21.0830 -21.0830 -21.0766 -21.0766 -21.0660 -21.0660 -21.0585 -21.0585 -21.0261 -21.0261 -21.0216 -21.0216 -20.9861 -20.9861 -20.9831 -20.9831 -12.1525 -12.1525 -12.0277 -12.0277 -11.9684 -11.9684 -11.9033 -11.9033 -5.1252 -5.1252 -4.8030 -4.8030 -4.2702 -4.2702 -3.8403 -3.8403 -1.3310 -1.3310 -1.0666 -1.0666 -0.3349 -0.3349 -0.0888 -0.0888 0.2665 0.2665 0.3450 0.3450 0.6958 0.6958 0.7756 0.7756 3.2744 3.2744 3.7614 3.7614 4.0491 4.0491 4.8783 4.8783 6.4705 6.4705 7.3684 7.3684 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 = 0.2000-0.6727 0.0031 ( 11798 PWs) bands (ev): -49.1615 -49.1615 -49.1578 -49.1578 -49.1533 -49.1533 -49.1499 -49.1499 -21.2482 -21.2482 -21.2367 -21.2367 -21.2252 -21.2252 -21.2156 -21.2156 -21.0818 -21.0818 -21.0793 -21.0793 -21.0648 -21.0648 -21.0510 -21.0510 -21.0276 -21.0276 -21.0198 -21.0198 -21.0055 -21.0055 -20.9749 -20.9749 -12.1385 -12.1385 -12.0658 -12.0658 -11.9748 -11.9748 -11.8741 -11.8741 -5.1094 -5.1094 -4.7876 -4.7876 -4.3290 -4.3290 -3.8279 -3.8279 -1.1698 -1.1698 -0.8139 -0.8139 -0.6358 -0.6358 -0.2020 -0.2020 0.1854 0.1854 0.3823 0.3823 0.6182 0.6182 0.7542 0.7542 3.3635 3.3635 3.7053 3.7053 4.2477 4.2477 4.9696 4.9696 6.3816 6.3816 7.2651 7.2651 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 = 0.2000-0.6727 0.2680 ( 11796 PWs) bands (ev): -49.1609 -49.1609 -49.1574 -49.1574 -49.1536 -49.1536 -49.1505 -49.1505 -21.2439 -21.2439 -21.2358 -21.2358 -21.2267 -21.2267 -21.2143 -21.2143 -21.0806 -21.0806 -21.0782 -21.0782 -21.0637 -21.0637 -21.0485 -21.0485 -21.0305 -21.0304 -21.0180 -21.0180 -21.0062 -21.0062 -20.9842 -20.9842 -12.1450 -12.1450 -12.0584 -12.0584 -11.9645 -11.9645 -11.8847 -11.8847 -5.1221 -5.1221 -4.7763 -4.7763 -4.3243 -4.3243 -3.8649 -3.8649 -1.1071 -1.1071 -0.7231 -0.7231 -0.6168 -0.6168 -0.3106 -0.3106 0.1423 0.1423 0.3031 0.3031 0.6224 0.6224 0.8123 0.8123 3.3752 3.3752 3.7378 3.7378 4.2982 4.2982 5.0989 5.0989 6.1934 6.1934 7.1926 7.1926 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 = 0.2000-0.6727 0.5328 ( 11781 PWs) bands (ev): -49.1595 -49.1595 -49.1571 -49.1571 -49.1540 -49.1540 -49.1519 -49.1519 -21.2381 -21.2381 -21.2347 -21.2347 -21.2252 -21.2252 -21.2153 -21.2153 -21.0786 -21.0786 -21.0758 -21.0758 -21.0585 -21.0585 -21.0466 -21.0466 -21.0307 -21.0307 -21.0161 -21.0161 -21.0105 -21.0105 -21.0009 -21.0009 -12.1277 -12.1277 -12.0784 -12.0784 -11.9482 -11.9482 -11.8887 -11.8887 -5.1627 -5.1627 -5.0869 -5.0869 -3.9040 -3.9040 -3.8458 -3.8458 -1.2503 -1.2503 -1.1072 -1.1072 -0.3915 -0.3915 -0.0468 -0.0468 0.0520 0.0520 0.1325 0.1325 0.7652 0.7652 0.8727 0.8727 3.4265 3.4265 3.5701 3.5701 4.8660 4.8660 5.1781 5.1781 6.3308 6.3308 6.7541 6.7541 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 = 0.2000-0.6727-0.5265 ( 11767 PWs) bands (ev): -49.1589 -49.1589 -49.1580 -49.1580 -49.1531 -49.1531 -49.1524 -49.1524 -21.2374 -21.2374 -21.2363 -21.2363 -21.2216 -21.2216 -21.2183 -21.2183 -21.0792 -21.0792 -21.0745 -21.0745 -21.0559 -21.0559 -21.0516 -21.0516 -21.0250 -21.0250 -21.0227 -21.0227 -21.0056 -21.0056 -21.0028 -21.0028 -12.1228 -12.1228 -12.0853 -12.0853 -11.9327 -11.9327 -11.8971 -11.8971 -5.2458 -5.2458 -5.1347 -5.1347 -3.8594 -3.8594 -3.6490 -3.6490 -1.4504 -1.4504 -1.2847 -1.2847 -0.1566 -0.1566 -0.0661 -0.0661 0.0736 0.0736 0.1355 0.1355 0.8344 0.8344 0.8660 0.8660 3.3527 3.3527 3.5266 3.5266 4.9152 4.9152 5.7626 5.7626 5.9897 5.9897 6.7048 6.7048 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 = 0.2000-0.6727-0.2617 ( 11798 PWs) bands (ev): -49.1606 -49.1606 -49.1580 -49.1580 -49.1531 -49.1531 -49.1507 -49.1507 -21.2438 -21.2438 -21.2369 -21.2369 -21.2236 -21.2236 -21.2170 -21.2170 -21.0815 -21.0815 -21.0761 -21.0761 -21.0629 -21.0629 -21.0522 -21.0522 -21.0263 -21.0263 -21.0213 -21.0213 -21.0049 -21.0049 -20.9842 -20.9842 -12.1220 -12.1220 -12.0873 -12.0873 -11.9548 -11.9548 -11.8801 -11.8801 -5.1351 -5.1351 -5.1088 -5.1088 -3.9245 -3.9245 -3.7718 -3.7718 -1.3225 -1.3225 -1.2238 -1.2238 -0.3668 -0.3668 -0.0601 -0.0601 0.1719 0.1719 0.2282 0.2282 0.7505 0.7505 0.8469 0.8469 3.3982 3.3982 3.5149 3.5149 4.8080 4.8080 4.9316 4.9316 6.6056 6.6056 6.9820 6.9820 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 = 0.2000-0.4117-0.0415 ( 11783 PWs) bands (ev): -49.1620 -49.1620 -49.1556 -49.1556 -49.1552 -49.1552 -49.1495 -49.1495 -21.2480 -21.2480 -21.2353 -21.2353 -21.2309 -21.2309 -21.2104 -21.2104 -21.0837 -21.0837 -21.0803 -21.0803 -21.0653 -21.0653 -21.0443 -21.0443 -21.0337 -21.0337 -21.0163 -21.0163 -21.0069 -21.0069 -20.9746 -20.9746 -12.2401 -12.2401 -12.0501 -12.0501 -11.9231 -11.9231 -11.8324 -11.8324 -5.1484 -5.1484 -5.0344 -5.0344 -4.0454 -4.0454 -3.7012 -3.7012 -1.1628 -1.1628 -1.0314 -1.0314 -0.3872 -0.3872 -0.2907 -0.2907 0.1354 0.1354 0.2690 0.2690 0.6187 0.6187 0.7610 0.7610 2.9038 2.9038 3.8687 3.8687 4.9986 4.9986 5.0479 5.0479 6.0387 6.0387 7.0720 7.0720 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 = 0.2000-0.4117 0.2233 ( 11789 PWs) bands (ev): -49.1612 -49.1612 -49.1562 -49.1562 -49.1548 -49.1548 -49.1503 -49.1503 -21.2436 -21.2436 -21.2355 -21.2355 -21.2293 -21.2293 -21.2117 -21.2117 -21.0831 -21.0831 -21.0766 -21.0766 -21.0645 -21.0645 -21.0460 -21.0460 -21.0312 -21.0312 -21.0178 -21.0178 -21.0070 -21.0070 -20.9839 -20.9839 -12.2066 -12.2066 -12.0284 -12.0284 -11.9461 -11.9461 -11.8711 -11.8711 -5.0968 -5.0968 -4.7687 -4.7687 -4.3990 -4.3990 -3.8236 -3.8236 -1.1548 -1.1548 -0.7294 -0.7294 -0.4835 -0.4835 -0.1458 -0.1458 0.0775 0.0775 0.3454 0.3454 0.5218 0.5218 0.6771 0.6771 3.0836 3.0836 3.9626 3.9626 4.4279 4.4279 5.0387 5.0387 6.1477 6.1477 7.0870 7.0870 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 = 0.2000-0.4117 0.4881 ( 11789 PWs) bands (ev): -49.1595 -49.1595 -49.1571 -49.1571 -49.1540 -49.1540 -49.1519 -49.1519 -21.2374 -21.2374 -21.2354 -21.2354 -21.2247 -21.2247 -21.2157 -21.2157 -21.0798 -21.0798 -21.0742 -21.0741 -21.0583 -21.0583 -21.0484 -21.0484 -21.0269 -21.0269 -21.0200 -21.0200 -21.0088 -21.0088 -21.0016 -21.0016 -12.1350 -12.1350 -12.0243 -12.0243 -11.9854 -11.9854 -11.9058 -11.9058 -5.1157 -5.1157 -4.8202 -4.8202 -4.3247 -4.3247 -3.8703 -3.8703 -1.1815 -1.1815 -0.8939 -0.8939 -0.2881 -0.2881 -0.1017 -0.1017 0.0726 0.0726 0.0996 0.0996 0.7067 0.7067 0.7745 0.7745 3.3951 3.3951 3.8846 3.8846 4.2570 4.2570 5.0556 5.0556 6.4281 6.4281 6.9959 6.9959 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 = 0.2000-0.4117-0.5712 ( 11781 PWs) bands (ev): -49.1595 -49.1595 -49.1571 -49.1571 -49.1540 -49.1540 -49.1519 -49.1519 -21.2381 -21.2381 -21.2347 -21.2347 -21.2252 -21.2252 -21.2153 -21.2153 -21.0786 -21.0786 -21.0758 -21.0758 -21.0585 -21.0585 -21.0466 -21.0466 -21.0307 -21.0307 -21.0161 -21.0161 -21.0105 -21.0105 -21.0009 -21.0009 -12.1277 -12.1277 -12.0784 -12.0784 -11.9482 -11.9482 -11.8887 -11.8887 -5.1627 -5.1627 -5.0869 -5.0869 -3.9040 -3.9040 -3.8458 -3.8458 -1.2503 -1.2503 -1.1072 -1.1072 -0.3915 -0.3915 -0.0468 -0.0468 0.0520 0.0520 0.1325 0.1325 0.7652 0.7652 0.8727 0.8727 3.4265 3.4265 3.5701 3.5701 4.8660 4.8660 5.1781 5.1781 6.3308 6.3308 6.7541 6.7541 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 = 0.2000-0.4117-0.3063 ( 11783 PWs) bands (ev): -49.1612 -49.1612 -49.1562 -49.1562 -49.1548 -49.1548 -49.1503 -49.1503 -21.2439 -21.2439 -21.2351 -21.2351 -21.2300 -21.2300 -21.2115 -21.2115 -21.0815 -21.0815 -21.0789 -21.0789 -21.0642 -21.0642 -21.0443 -21.0443 -21.0341 -21.0341 -21.0158 -21.0158 -21.0073 -21.0073 -20.9837 -20.9837 -12.2052 -12.2052 -12.0692 -12.0692 -11.9309 -11.9309 -11.8348 -11.8348 -5.2499 -5.2499 -5.0814 -5.0814 -3.9135 -3.9135 -3.6143 -3.6143 -1.3157 -1.3157 -1.1238 -1.1238 -0.4901 -0.4901 -0.1293 -0.1293 0.1142 0.1142 0.1753 0.1753 0.7047 0.7047 0.9055 0.9055 3.1150 3.1150 3.6676 3.6676 4.9968 4.9968 5.6889 5.6889 5.8358 5.8358 6.6747 6.6747 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 = 0.4000-0.3013-0.1724 ( 11779 PWs) bands (ev): -49.1618 -49.1618 -49.1568 -49.1568 -49.1542 -49.1542 -49.1497 -49.1497 -21.2481 -21.2481 -21.2361 -21.2361 -21.2288 -21.2288 -21.2120 -21.2120 -21.0829 -21.0829 -21.0800 -21.0800 -21.0651 -21.0651 -21.0471 -21.0471 -21.0312 -21.0312 -21.0174 -21.0174 -21.0063 -21.0063 -20.9747 -20.9747 -12.2075 -12.2075 -12.0544 -12.0544 -11.9432 -11.9432 -11.8435 -11.8435 -5.2209 -5.2209 -4.7591 -4.7591 -4.3423 -4.3423 -3.6532 -3.6532 -1.2744 -1.2744 -0.7899 -0.7899 -0.4910 -0.4910 -0.3149 -0.3149 0.1517 0.1517 0.3909 0.3909 0.5422 0.5422 0.7761 0.7761 3.0778 3.0778 3.8151 3.8151 4.4156 4.4156 5.6062 5.6062 5.7648 5.7648 7.1735 7.1735 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 = 0.4000-0.3013 0.0924 ( 11789 PWs) bands (ev): -49.1612 -49.1612 -49.1562 -49.1562 -49.1548 -49.1548 -49.1503 -49.1503 -21.2436 -21.2436 -21.2355 -21.2355 -21.2293 -21.2293 -21.2117 -21.2117 -21.0831 -21.0831 -21.0766 -21.0766 -21.0645 -21.0645 -21.0460 -21.0460 -21.0312 -21.0312 -21.0178 -21.0178 -21.0070 -21.0070 -20.9839 -20.9839 -12.2066 -12.2066 -12.0284 -12.0284 -11.9462 -11.9462 -11.8711 -11.8711 -5.0968 -5.0968 -4.7687 -4.7687 -4.3990 -4.3990 -3.8236 -3.8236 -1.1548 -1.1548 -0.7294 -0.7294 -0.4835 -0.4835 -0.1458 -0.1458 0.0775 0.0775 0.3454 0.3454 0.5218 0.5218 0.6771 0.6771 3.0836 3.0836 3.9626 3.9626 4.4279 4.4279 5.0387 5.0387 6.1478 6.1478 7.0870 7.0870 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 = 0.4000-0.3013 0.3573 ( 11798 PWs) bands (ev): -49.1597 -49.1597 -49.1565 -49.1565 -49.1546 -49.1546 -49.1517 -49.1517 -21.2374 -21.2374 -21.2347 -21.2347 -21.2261 -21.2261 -21.2146 -21.2146 -21.0799 -21.0799 -21.0744 -21.0744 -21.0590 -21.0590 -21.0469 -21.0469 -21.0277 -21.0277 -21.0182 -21.0182 -21.0109 -21.0109 -21.0011 -21.0011 -12.1348 -12.1348 -12.0115 -12.0115 -11.9607 -11.9607 -11.9513 -11.9513 -4.8489 -4.8489 -4.7153 -4.7153 -4.5286 -4.5286 -4.1534 -4.1534 -0.9456 -0.9456 -0.7350 -0.7350 -0.3794 -0.3794 -0.0301 -0.0301 0.0172 0.0172 0.0291 0.0291 0.6256 0.6256 0.7185 0.7185 3.5017 3.5017 3.9703 3.9703 4.3139 4.3139 4.4424 4.4424 6.5041 6.5041 7.0741 7.0741 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 = 0.4000-0.3013-0.7020 ( 11786 PWs) bands (ev): -49.1589 -49.1589 -49.1581 -49.1581 -49.1531 -49.1531 -49.1524 -49.1524 -21.2378 -21.2378 -21.2347 -21.2347 -21.2225 -21.2225 -21.2181 -21.2181 -21.0776 -21.0776 -21.0762 -21.0762 -21.0572 -21.0572 -21.0493 -21.0493 -21.0282 -21.0282 -21.0188 -21.0188 -21.0071 -21.0071 -21.0033 -21.0033 -12.0567 -12.0567 -12.0473 -12.0473 -11.9935 -11.9935 -11.9611 -11.9611 -4.8626 -4.8626 -4.7799 -4.7799 -4.3245 -4.3245 -4.2787 -4.2787 -0.9068 -0.9068 -0.7732 -0.7732 -0.4296 -0.4296 -0.2063 -0.2063 0.0350 0.0350 0.1381 0.1381 0.6940 0.6940 0.7593 0.7593 3.7883 3.7883 3.8058 3.8058 4.1876 4.1876 4.4114 4.4114 6.7132 6.7132 7.0357 7.0357 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 = 0.4000-0.3013-0.4372 ( 11796 PWs) bands (ev): -49.1609 -49.1609 -49.1574 -49.1574 -49.1536 -49.1536 -49.1505 -49.1505 -21.2439 -21.2439 -21.2358 -21.2358 -21.2267 -21.2267 -21.2143 -21.2143 -21.0806 -21.0806 -21.0782 -21.0782 -21.0637 -21.0637 -21.0485 -21.0485 -21.0305 -21.0304 -21.0180 -21.0180 -21.0062 -21.0062 -20.9842 -20.9842 -12.1450 -12.1450 -12.0584 -12.0584 -11.9646 -11.9646 -11.8847 -11.8847 -5.1221 -5.1221 -4.7763 -4.7763 -4.3243 -4.3243 -3.8648 -3.8648 -1.1071 -1.1071 -0.7231 -0.7231 -0.6168 -0.6168 -0.3106 -0.3106 0.1423 0.1423 0.3031 0.3031 0.6224 0.6224 0.8123 0.8123 3.3752 3.3752 3.7378 3.7378 4.2982 4.2982 5.0989 5.0989 6.1934 6.1934 7.1926 7.1926 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 = 0.4000-0.0403-0.2170 ( 11769 PWs) bands (ev): -49.1621 -49.1621 -49.1590 -49.1590 -49.1520 -49.1520 -49.1494 -49.1494 -21.2486 -21.2486 -21.2429 -21.2429 -21.2287 -21.2287 -21.2126 -21.2126 -21.0843 -21.0843 -21.0800 -21.0800 -21.0690 -21.0690 -21.0547 -21.0547 -21.0294 -21.0294 -21.0190 -21.0190 -20.9853 -20.9853 -20.9746 -20.9746 -12.2288 -12.2288 -12.0064 -12.0064 -11.9382 -11.9382 -11.8794 -11.8794 -5.1494 -5.1494 -4.6848 -4.6848 -4.3377 -4.3377 -3.8565 -3.8565 -1.2695 -1.2695 -0.8561 -0.8561 -0.5861 -0.5861 -0.0723 -0.0723 0.2911 0.2911 0.4133 0.4133 0.5271 0.5271 0.8042 0.8042 2.9125 2.9125 3.7984 3.7984 4.2413 4.2413 5.0824 5.0824 5.8976 5.8976 7.3992 7.3992 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 = 0.4000-0.0403 0.0478 ( 11774 PWs) bands (ev): -49.1619 -49.1619 -49.1578 -49.1578 -49.1530 -49.1530 -49.1496 -49.1496 -21.2450 -21.2450 -21.2416 -21.2416 -21.2307 -21.2307 -21.2103 -21.2103 -21.0855 -21.0855 -21.0779 -21.0779 -21.0684 -21.0684 -21.0501 -21.0501 -21.0318 -21.0318 -21.0186 -21.0186 -20.9883 -20.9883 -20.9812 -20.9812 -12.2619 -12.2619 -12.0099 -12.0099 -11.9301 -11.9301 -11.8457 -11.8457 -5.2286 -5.2286 -4.7255 -4.7255 -4.3589 -4.3589 -3.6537 -3.6537 -1.4034 -1.4034 -0.7537 -0.7537 -0.5620 -0.5620 0.1022 0.1022 0.1655 0.1655 0.3378 0.3378 0.5069 0.5069 0.7175 0.7175 2.7174 2.7174 3.9794 3.9794 4.4241 4.4241 5.5015 5.5015 5.7270 5.7270 7.0926 7.0926 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 = 0.4000-0.0403 0.3126 ( 11789 PWs) bands (ev): -49.1612 -49.1612 -49.1562 -49.1562 -49.1548 -49.1548 -49.1503 -49.1503 -21.2436 -21.2436 -21.2355 -21.2355 -21.2293 -21.2293 -21.2117 -21.2117 -21.0831 -21.0831 -21.0766 -21.0766 -21.0645 -21.0645 -21.0460 -21.0460 -21.0312 -21.0312 -21.0178 -21.0178 -21.0070 -21.0070 -20.9839 -20.9839 -12.2066 -12.2066 -12.0284 -12.0284 -11.9462 -11.9462 -11.8711 -11.8711 -5.0968 -5.0968 -4.7687 -4.7687 -4.3990 -4.3990 -3.8236 -3.8236 -1.1548 -1.1548 -0.7294 -0.7294 -0.4835 -0.4835 -0.1458 -0.1458 0.0775 0.0775 0.3454 0.3454 0.5218 0.5218 0.6771 0.6771 3.0836 3.0836 3.9626 3.9626 4.4279 4.4279 5.0387 5.0387 6.1478 6.1478 7.0870 7.0870 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 = 0.4000-0.0403-0.7467 ( 11787 PWs) bands (ev): -49.1606 -49.1606 -49.1580 -49.1580 -49.1531 -49.1531 -49.1507 -49.1507 -21.2439 -21.2439 -21.2359 -21.2359 -21.2240 -21.2240 -21.2170 -21.2170 -21.0801 -21.0801 -21.0775 -21.0774 -21.0634 -21.0634 -21.0508 -21.0508 -21.0280 -21.0280 -21.0198 -21.0198 -21.0056 -21.0056 -20.9845 -20.9844 -12.0918 -12.0918 -12.0404 -12.0404 -11.9927 -11.9927 -11.9354 -11.9354 -4.8496 -4.8496 -4.7405 -4.7405 -4.4565 -4.4565 -4.1528 -4.1528 -0.8503 -0.8503 -0.7813 -0.7813 -0.5487 -0.5487 -0.3614 -0.3614 0.1322 0.1322 0.3387 0.3387 0.6352 0.6352 0.6963 0.6963 3.5833 3.5833 3.8465 3.8465 4.2283 4.2283 4.3761 4.3761 6.7231 6.7231 7.1092 7.1092 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 = 0.4000-0.0403-0.4818 ( 11790 PWs) bands (ev): -49.1610 -49.1610 -49.1595 -49.1595 -49.1516 -49.1516 -49.1504 -49.1504 -21.2455 -21.2455 -21.2418 -21.2418 -21.2249 -21.2249 -21.2166 -21.2166 -21.0807 -21.0807 -21.0797 -21.0797 -21.0664 -21.0664 -21.0569 -21.0569 -21.0278 -21.0278 -21.0204 -21.0204 -20.9861 -20.9861 -20.9832 -20.9832 -12.1279 -12.1279 -12.0085 -12.0085 -11.9683 -11.9683 -11.9560 -11.9560 -4.9231 -4.9231 -4.6535 -4.6535 -4.3834 -4.3834 -4.2045 -4.2045 -0.9560 -0.9560 -0.8851 -0.8851 -0.5056 -0.5056 -0.3604 -0.3604 0.3352 0.3352 0.3379 0.3379 0.6054 0.6054 0.7620 0.7620 3.4922 3.4922 3.7424 3.7424 4.0405 4.0405 4.4698 4.4698 6.4932 6.4932 7.3201 7.3201 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 0.2207-0.2617 ( 11796 PWs) bands (ev): -49.1618 -49.1618 -49.1603 -49.1603 -49.1508 -49.1508 -49.1496 -49.1496 -21.2492 -21.2492 -21.2473 -21.2473 -21.2253 -21.2253 -21.2164 -21.2164 -21.0833 -21.0832 -21.0806 -21.0806 -21.0691 -21.0691 -21.0610 -21.0610 -21.0260 -21.0260 -21.0207 -21.0207 -20.9764 -20.9764 -20.9741 -20.9741 -12.1729 -12.1729 -11.9908 -11.9908 -11.9738 -11.9738 -11.9223 -11.9223 -4.9540 -4.9540 -4.5459 -4.5459 -4.4621 -4.4621 -4.1612 -4.1612 -1.1809 -1.1809 -1.0011 -1.0011 -0.4624 -0.4624 -0.0996 -0.0996 0.4435 0.4435 0.4858 0.4858 0.5553 0.5553 0.7470 0.7470 3.2638 3.2638 3.6742 3.6742 3.9317 3.9317 4.3996 4.3996 6.3215 6.3215 7.2322 7.2322 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 0.2207 0.0031 ( 11769 PWs) bands (ev): -49.1621 -49.1621 -49.1590 -49.1590 -49.1520 -49.1520 -49.1494 -49.1494 -21.2486 -21.2486 -21.2429 -21.2429 -21.2287 -21.2287 -21.2126 -21.2126 -21.0843 -21.0843 -21.0800 -21.0800 -21.0690 -21.0690 -21.0547 -21.0547 -21.0294 -21.0294 -21.0190 -21.0190 -20.9853 -20.9853 -20.9746 -20.9746 -12.2288 -12.2288 -12.0064 -12.0064 -11.9382 -11.9382 -11.8794 -11.8794 -5.1494 -5.1494 -4.6848 -4.6848 -4.3377 -4.3377 -3.8565 -3.8565 -1.2695 -1.2695 -0.8561 -0.8561 -0.5861 -0.5861 -0.0723 -0.0723 0.2911 0.2911 0.4133 0.4133 0.5271 0.5271 0.8042 0.8042 2.9125 2.9125 3.7984 3.7984 4.2413 4.2413 5.0824 5.0824 5.8976 5.8976 7.3991 7.3992 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 0.2207 0.2679 ( 11779 PWs) bands (ev): -49.1618 -49.1618 -49.1568 -49.1568 -49.1542 -49.1542 -49.1497 -49.1497 -21.2481 -21.2481 -21.2361 -21.2361 -21.2288 -21.2288 -21.2120 -21.2120 -21.0829 -21.0829 -21.0800 -21.0800 -21.0651 -21.0651 -21.0471 -21.0471 -21.0312 -21.0312 -21.0174 -21.0174 -21.0063 -21.0063 -20.9747 -20.9747 -12.2075 -12.2075 -12.0544 -12.0544 -11.9432 -11.9432 -11.8435 -11.8435 -5.2209 -5.2209 -4.7591 -4.7591 -4.3423 -4.3423 -3.6532 -3.6532 -1.2744 -1.2744 -0.7899 -0.7899 -0.4910 -0.4910 -0.3149 -0.3149 0.1517 0.1517 0.3909 0.3909 0.5422 0.5422 0.7761 0.7761 3.0778 3.0778 3.8151 3.8151 4.4156 4.4156 5.6062 5.6062 5.7648 5.7648 7.1735 7.1735 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 0.2207-0.7913 ( 11798 PWs) bands (ev): -49.1615 -49.1615 -49.1578 -49.1578 -49.1533 -49.1533 -49.1499 -49.1499 -21.2482 -21.2482 -21.2367 -21.2367 -21.2252 -21.2252 -21.2156 -21.2156 -21.0818 -21.0818 -21.0793 -21.0793 -21.0648 -21.0648 -21.0510 -21.0510 -21.0276 -21.0276 -21.0198 -21.0198 -21.0055 -21.0055 -20.9749 -20.9749 -12.1385 -12.1385 -12.0659 -12.0659 -11.9748 -11.9748 -11.8741 -11.8741 -5.1094 -5.1094 -4.7876 -4.7876 -4.3290 -4.3290 -3.8278 -3.8278 -1.1697 -1.1697 -0.8139 -0.8139 -0.6358 -0.6358 -0.2020 -0.2020 0.1854 0.1854 0.3823 0.3823 0.6182 0.6182 0.7542 0.7542 3.3635 3.3635 3.7053 3.7053 4.2477 4.2477 4.9696 4.9696 6.3816 6.3816 7.2651 7.2651 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 0.2207-0.5265 ( 11807 PWs) bands (ev): -49.1612 -49.1612 -49.1602 -49.1602 -49.1510 -49.1510 -49.1501 -49.1501 -21.2484 -21.2484 -21.2437 -21.2437 -21.2217 -21.2217 -21.2200 -21.2200 -21.0821 -21.0821 -21.0795 -21.0795 -21.0662 -21.0662 -21.0616 -21.0616 -21.0248 -21.0248 -21.0222 -21.0222 -20.9847 -20.9847 -20.9752 -20.9752 -12.0805 -12.0805 -12.0717 -12.0717 -11.9796 -11.9796 -11.9284 -11.9284 -4.8431 -4.8431 -4.8013 -4.8013 -4.3050 -4.3050 -4.1892 -4.1892 -1.1085 -1.1085 -1.0349 -1.0349 -0.3962 -0.3962 -0.2275 -0.2275 0.3658 0.3658 0.4544 0.4544 0.6779 0.6779 0.6819 0.6819 3.6240 3.6240 3.6367 3.6367 4.0333 4.0333 4.1360 4.1360 6.9044 6.9044 6.9615 6.9615 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 = 0.4000-0.8234-0.0830 ( 11807 PWs) bands (ev): -49.1612 -49.1612 -49.1602 -49.1602 -49.1510 -49.1510 -49.1501 -49.1501 -21.2484 -21.2484 -21.2437 -21.2437 -21.2217 -21.2217 -21.2200 -21.2200 -21.0821 -21.0821 -21.0795 -21.0795 -21.0662 -21.0662 -21.0616 -21.0616 -21.0248 -21.0248 -21.0222 -21.0222 -20.9847 -20.9847 -20.9752 -20.9752 -12.0805 -12.0805 -12.0717 -12.0717 -11.9796 -11.9796 -11.9284 -11.9284 -4.8431 -4.8431 -4.8013 -4.8013 -4.3050 -4.3050 -4.1892 -4.1892 -1.1085 -1.1085 -1.0349 -1.0349 -0.3962 -0.3962 -0.2275 -0.2275 0.3658 0.3658 0.4544 0.4544 0.6779 0.6779 0.6819 0.6819 3.6240 3.6240 3.6367 3.6367 4.0333 4.0333 4.1360 4.1360 6.9044 6.9044 6.9615 6.9615 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 = 0.4000-0.8234 0.1818 ( 11790 PWs) bands (ev): -49.1610 -49.1610 -49.1595 -49.1595 -49.1516 -49.1516 -49.1504 -49.1504 -21.2455 -21.2455 -21.2418 -21.2418 -21.2249 -21.2249 -21.2166 -21.2166 -21.0807 -21.0807 -21.0797 -21.0797 -21.0664 -21.0664 -21.0569 -21.0569 -21.0278 -21.0278 -21.0204 -21.0204 -20.9861 -20.9861 -20.9832 -20.9832 -12.1279 -12.1279 -12.0085 -12.0085 -11.9683 -11.9683 -11.9560 -11.9560 -4.9231 -4.9231 -4.6535 -4.6535 -4.3834 -4.3834 -4.2045 -4.2045 -0.9560 -0.9560 -0.8851 -0.8851 -0.5056 -0.5056 -0.3604 -0.3604 0.3352 0.3352 0.3379 0.3379 0.6054 0.6054 0.7620 0.7620 3.4922 3.4922 3.7424 3.7424 4.0405 4.0405 4.4698 4.4698 6.4932 6.4932 7.3201 7.3201 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 = 0.4000-0.8234 0.4466 ( 11796 PWs) bands (ev): -49.1609 -49.1609 -49.1574 -49.1574 -49.1536 -49.1536 -49.1505 -49.1505 -21.2439 -21.2439 -21.2358 -21.2358 -21.2267 -21.2267 -21.2143 -21.2143 -21.0806 -21.0806 -21.0782 -21.0782 -21.0637 -21.0637 -21.0485 -21.0485 -21.0305 -21.0304 -21.0180 -21.0180 -21.0062 -21.0062 -20.9842 -20.9842 -12.1450 -12.1450 -12.0584 -12.0584 -11.9646 -11.9646 -11.8847 -11.8847 -5.1221 -5.1221 -4.7763 -4.7763 -4.3243 -4.3243 -3.8648 -3.8648 -1.1071 -1.1071 -0.7231 -0.7231 -0.6168 -0.6168 -0.3106 -0.3106 0.1423 0.1423 0.3031 0.3031 0.6224 0.6224 0.8123 0.8123 3.3752 3.3752 3.7378 3.7378 4.2982 4.2982 5.0989 5.0990 6.1934 6.1934 7.1926 7.1926 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 = 0.4000-0.8234-0.6127 ( 11793 PWs) bands (ev): -49.1609 -49.1609 -49.1574 -49.1574 -49.1536 -49.1536 -49.1505 -49.1505 -21.2437 -21.2437 -21.2365 -21.2365 -21.2261 -21.2261 -21.2145 -21.2145 -21.0822 -21.0822 -21.0761 -21.0761 -21.0638 -21.0638 -21.0498 -21.0498 -21.0283 -21.0283 -21.0198 -21.0198 -21.0056 -21.0056 -20.9841 -20.9841 -12.1658 -12.1658 -12.0437 -12.0437 -11.9722 -11.9722 -11.8654 -11.8654 -5.2271 -5.2271 -4.8026 -4.8026 -4.3104 -4.3104 -3.6549 -3.6549 -1.3760 -1.3760 -0.9028 -0.9028 -0.4454 -0.4454 -0.0593 -0.0593 0.1078 0.1078 0.2690 0.2690 0.6691 0.6691 0.8016 0.8016 3.2313 3.2313 3.8010 3.8010 4.2434 4.2434 5.6665 5.6665 5.9269 5.9269 7.0882 7.0882 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 = 0.4000-0.8234-0.3479 ( 11782 PWs) bands (ev): -49.1610 -49.1610 -49.1595 -49.1595 -49.1516 -49.1516 -49.1504 -49.1504 -21.2445 -21.2445 -21.2430 -21.2430 -21.2246 -21.2246 -21.2168 -21.2168 -21.0830 -21.0830 -21.0766 -21.0766 -21.0660 -21.0660 -21.0585 -21.0585 -21.0261 -21.0261 -21.0216 -21.0216 -20.9861 -20.9861 -20.9831 -20.9831 -12.1525 -12.1525 -12.0278 -12.0278 -11.9684 -11.9684 -11.9033 -11.9033 -5.1252 -5.1252 -4.8030 -4.8030 -4.2702 -4.2702 -3.8403 -3.8403 -1.3310 -1.3310 -1.0666 -1.0666 -0.3349 -0.3349 -0.0888 -0.0888 0.2665 0.2665 0.3450 0.3450 0.6958 0.6958 0.7755 0.7755 3.2744 3.2744 3.7614 3.7614 4.0491 4.0491 4.8783 4.8783 6.4705 6.4705 7.3684 7.3685 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 = 0.4000-0.5623-0.1277 ( 11798 PWs) bands (ev): -49.1615 -49.1615 -49.1578 -49.1578 -49.1533 -49.1533 -49.1499 -49.1499 -21.2482 -21.2482 -21.2367 -21.2367 -21.2252 -21.2252 -21.2156 -21.2156 -21.0818 -21.0818 -21.0793 -21.0793 -21.0648 -21.0648 -21.0510 -21.0510 -21.0276 -21.0276 -21.0198 -21.0198 -21.0055 -21.0055 -20.9749 -20.9749 -12.1385 -12.1385 -12.0659 -12.0659 -11.9748 -11.9748 -11.8741 -11.8741 -5.1094 -5.1094 -4.7876 -4.7876 -4.3290 -4.3290 -3.8278 -3.8278 -1.1697 -1.1697 -0.8139 -0.8139 -0.6358 -0.6358 -0.2020 -0.2020 0.1854 0.1854 0.3823 0.3823 0.6182 0.6182 0.7542 0.7542 3.3635 3.3635 3.7053 3.7053 4.2477 4.2477 4.9696 4.9696 6.3816 6.3816 7.2650 7.2650 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 = 0.4000-0.5623 0.1371 ( 11787 PWs) bands (ev): -49.1606 -49.1606 -49.1580 -49.1580 -49.1531 -49.1531 -49.1507 -49.1507 -21.2439 -21.2439 -21.2359 -21.2359 -21.2240 -21.2240 -21.2170 -21.2170 -21.0801 -21.0801 -21.0775 -21.0774 -21.0634 -21.0634 -21.0508 -21.0508 -21.0280 -21.0280 -21.0198 -21.0198 -21.0056 -21.0056 -20.9845 -20.9844 -12.0918 -12.0918 -12.0404 -12.0404 -11.9927 -11.9927 -11.9354 -11.9354 -4.8496 -4.8496 -4.7405 -4.7405 -4.4565 -4.4565 -4.1528 -4.1528 -0.8503 -0.8503 -0.7813 -0.7813 -0.5487 -0.5487 -0.3614 -0.3614 0.1322 0.1322 0.3387 0.3387 0.6352 0.6352 0.6963 0.6963 3.5833 3.5833 3.8465 3.8465 4.2283 4.2283 4.3761 4.3761 6.7231 6.7231 7.1092 7.1092 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 = 0.4000-0.5623 0.4019 ( 11786 PWs) bands (ev): -49.1589 -49.1589 -49.1581 -49.1581 -49.1531 -49.1531 -49.1524 -49.1524 -21.2378 -21.2378 -21.2347 -21.2347 -21.2225 -21.2225 -21.2181 -21.2181 -21.0776 -21.0776 -21.0762 -21.0762 -21.0572 -21.0572 -21.0493 -21.0493 -21.0282 -21.0282 -21.0188 -21.0188 -21.0071 -21.0071 -21.0033 -21.0033 -12.0567 -12.0567 -12.0473 -12.0473 -11.9935 -11.9935 -11.9611 -11.9611 -4.8626 -4.8626 -4.7799 -4.7799 -4.3245 -4.3245 -4.2787 -4.2787 -0.9068 -0.9068 -0.7732 -0.7732 -0.4296 -0.4296 -0.2063 -0.2063 0.0350 0.0350 0.1381 0.1381 0.6940 0.6940 0.7593 0.7593 3.7883 3.7883 3.8058 3.8058 4.1876 4.1876 4.4114 4.4114 6.7132 6.7132 7.0357 7.0357 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 = 0.4000-0.5623-0.6573 ( 11789 PWs) bands (ev): -49.1595 -49.1595 -49.1571 -49.1571 -49.1540 -49.1540 -49.1519 -49.1519 -21.2374 -21.2374 -21.2354 -21.2354 -21.2247 -21.2247 -21.2157 -21.2157 -21.0798 -21.0798 -21.0742 -21.0741 -21.0583 -21.0583 -21.0484 -21.0484 -21.0269 -21.0269 -21.0200 -21.0200 -21.0088 -21.0088 -21.0016 -21.0016 -12.1350 -12.1350 -12.0243 -12.0243 -11.9854 -11.9854 -11.9058 -11.9058 -5.1157 -5.1157 -4.8202 -4.8202 -4.3248 -4.3248 -3.8703 -3.8703 -1.1815 -1.1815 -0.8939 -0.8939 -0.2881 -0.2881 -0.1017 -0.1017 0.0726 0.0726 0.0996 0.0996 0.7067 0.7067 0.7745 0.7745 3.3951 3.3951 3.8846 3.8846 4.2570 4.2570 5.0556 5.0556 6.4281 6.4281 6.9959 6.9959 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 = 0.4000-0.5623-0.3925 ( 11793 PWs) bands (ev): -49.1609 -49.1609 -49.1574 -49.1574 -49.1536 -49.1536 -49.1505 -49.1505 -21.2437 -21.2437 -21.2365 -21.2365 -21.2261 -21.2261 -21.2145 -21.2145 -21.0822 -21.0822 -21.0761 -21.0761 -21.0638 -21.0638 -21.0498 -21.0498 -21.0283 -21.0283 -21.0198 -21.0198 -21.0056 -21.0056 -20.9841 -20.9841 -12.1658 -12.1658 -12.0437 -12.0437 -11.9722 -11.9722 -11.8654 -11.8654 -5.2271 -5.2271 -4.8026 -4.8026 -4.3104 -4.3104 -3.6549 -3.6549 -1.3760 -1.3760 -0.9028 -0.9028 -0.4454 -0.4454 -0.0593 -0.0593 0.1078 0.1078 0.2690 0.2690 0.6691 0.6691 0.8016 0.8016 3.2313 3.2313 3.8010 3.8010 4.2434 4.2434 5.6665 5.6665 5.9269 5.9269 7.0882 7.0882 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 1.2339 ev ! total energy = -480.30155918 Ry Harris-Foulkes estimate = -480.30155918 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -399.71859831 Ry hartree contribution = 216.67783875 Ry xc contribution = -86.90461582 Ry ewald contribution = -210.35618380 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaH2N.save init_run : 7.12s CPU 7.27s WALL ( 1 calls) electrons : 227.26s CPU 229.19s WALL ( 1 calls) Called by init_run: wfcinit : 6.78s CPU 6.89s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 196.35s CPU 198.06s WALL ( 11 calls) sum_band : 30.46s CPU 30.64s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 0.22s CPU 0.23s WALL ( 12 calls) mix_rho : 0.09s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.59s WALL ( 1449 calls) cegterg : 192.41s CPU 193.79s WALL ( 693 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.58s WALL ( 693 calls) addusdens : 0.22s CPU 0.21s WALL ( 11 calls) Called by *egterg: h_psi : 141.25s CPU 142.47s WALL ( 2826 calls) s_psi : 6.44s CPU 6.40s WALL ( 2826 calls) g_psi : 0.33s CPU 0.34s WALL ( 2070 calls) cdiaghg : 24.55s CPU 24.81s WALL ( 2763 calls) cegterg:over : 7.90s CPU 7.86s WALL ( 2070 calls) cegterg:upda : 6.89s CPU 6.88s WALL ( 2070 calls) cegterg:last : 2.66s CPU 2.57s WALL ( 693 calls) cdiaghg:chol : 1.46s CPU 1.48s WALL ( 2763 calls) cdiaghg:inve : 0.88s CPU 0.94s WALL ( 2763 calls) cdiaghg:para : 1.66s CPU 1.66s WALL ( 5526 calls) Called by h_psi: h_psi:vloc : 130.75s CPU 132.00s WALL ( 2826 calls) h_psi:vnl : 9.89s CPU 9.84s WALL ( 2826 calls) add_vuspsi : 4.14s CPU 4.20s WALL ( 2826 calls) General routines calbec : 7.75s CPU 7.68s WALL ( 3519 calls) fft : 0.18s CPU 0.16s WALL ( 356 calls) ffts : 0.02s CPU 0.04s WALL ( 92 calls) fftw : 147.31s CPU 148.53s WALL ( 656116 calls) interpolate : 0.08s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 42.37s CPU 42.79s WALL ( 656564 calls) PWSCF : 4m 3.42s CPU 4m 8.53s WALL This run was terminated on: 19:12:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=