Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:16:26 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 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 73 41 12 3669 1541 248 Max 74 42 13 3677 1558 251 Sum 2655 1493 441 132249 55703 8951 bravais-lattice index = 14 lattice parameter (alat) = 12.9295 a.u. unit-cell volume = 1323.8365 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 12.929505 celldm(2)= 0.611225 celldm(3)= 1.173478 celldm(4)= 0.520419 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.611225 0.000000 ) a(3) = ( 0.000000 0.610700 1.002046 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.636059 -0.997101 ) b(3) = ( 0.000000 0.000000 0.997958 ) 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 68 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2494895), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.4989791), wk = 0.0078125 k( 4) = ( 0.0000000 0.2045074 -0.1246377), wk = 0.0156250 k( 5) = ( 0.0000000 0.2045074 0.1248518), wk = 0.0156250 k( 6) = ( 0.0000000 0.2045074 -0.6236168), wk = 0.0156250 k( 7) = ( 0.0000000 0.2045074 -0.3741272), wk = 0.0156250 k( 8) = ( 0.0000000 0.4090148 -0.2492754), wk = 0.0156250 k( 9) = ( 0.0000000 0.4090148 0.0002142), wk = 0.0156250 k( 10) = ( 0.0000000 0.4090148 -0.7482544), wk = 0.0156250 k( 11) = ( 0.0000000 0.4090148 -0.4987649), wk = 0.0156250 k( 12) = ( 0.0000000 0.6135222 -0.3739131), wk = 0.0156250 k( 13) = ( 0.0000000 0.6135222 -0.1244235), wk = 0.0156250 k( 14) = ( 0.0000000 0.6135222 -0.8728921), wk = 0.0156250 k( 15) = ( 0.0000000 0.6135222 -0.6234026), wk = 0.0156250 k( 16) = ( 0.0000000 -0.8180297 0.4985507), wk = 0.0078125 k( 17) = ( 0.0000000 -0.8180297 0.7480403), wk = 0.0156250 k( 18) = ( 0.0000000 -0.8180297 -0.0004283), wk = 0.0078125 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 -0.0000000 0.2494895), wk = 0.0156250 k( 21) = ( 0.2500000 -0.0000000 -0.4989791), wk = 0.0156250 k( 22) = ( 0.2500000 0.2045074 -0.1246377), wk = 0.0156250 k( 23) = ( 0.2500000 0.2045074 0.1248518), wk = 0.0156250 k( 24) = ( 0.2500000 0.2045074 -0.6236168), wk = 0.0156250 k( 25) = ( 0.2500000 0.2045074 -0.3741272), wk = 0.0156250 k( 26) = ( 0.2500000 0.4090148 -0.2492754), wk = 0.0156250 k( 27) = ( 0.2500000 0.4090148 0.0002142), wk = 0.0156250 k( 28) = ( 0.2500000 0.4090148 -0.7482544), wk = 0.0156250 k( 29) = ( 0.2500000 0.4090148 -0.4987649), wk = 0.0156250 k( 30) = ( 0.2500000 0.6135222 -0.3739131), wk = 0.0156250 k( 31) = ( 0.2500000 0.6135222 -0.1244235), wk = 0.0156250 k( 32) = ( 0.2500000 0.6135222 -0.8728921), wk = 0.0156250 k( 33) = ( 0.2500000 0.6135222 -0.6234026), wk = 0.0156250 k( 34) = ( 0.2500000 -0.8180297 0.4985507), wk = 0.0156250 k( 35) = ( 0.2500000 -0.8180297 0.7480403), wk = 0.0156250 k( 36) = ( 0.2500000 -0.8180297 -0.0004283), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.2494895), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.4989791), wk = 0.0078125 k( 40) = ( -0.5000000 0.2045074 -0.1246377), wk = 0.0156250 k( 41) = ( -0.5000000 0.2045074 0.1248518), wk = 0.0156250 k( 42) = ( -0.5000000 0.2045074 -0.6236168), wk = 0.0156250 k( 43) = ( -0.5000000 0.2045074 -0.3741272), wk = 0.0156250 k( 44) = ( -0.5000000 0.4090148 -0.2492754), wk = 0.0156250 k( 45) = ( -0.5000000 0.4090148 0.0002142), wk = 0.0156250 k( 46) = ( -0.5000000 0.4090148 -0.7482544), wk = 0.0156250 k( 47) = ( -0.5000000 0.4090148 -0.4987649), wk = 0.0156250 k( 48) = ( -0.5000000 0.6135222 -0.3739131), wk = 0.0156250 k( 49) = ( -0.5000000 0.6135222 -0.1244235), wk = 0.0156250 k( 50) = ( -0.5000000 0.6135222 -0.8728921), wk = 0.0156250 k( 51) = ( -0.5000000 0.6135222 -0.6234026), wk = 0.0156250 k( 52) = ( -0.5000000 -0.8180297 0.4985507), wk = 0.0078125 k( 53) = ( -0.5000000 -0.8180297 0.7480403), wk = 0.0156250 k( 54) = ( -0.5000000 -0.8180297 -0.0004283), wk = 0.0078125 k( 55) = ( 0.2500000 -0.0000000 -0.2494895), wk = 0.0156250 k( 56) = ( 0.2500000 -0.2045074 0.1246377), wk = 0.0156250 k( 57) = ( 0.2500000 -0.2045074 -0.1248518), wk = 0.0156250 k( 58) = ( 0.2500000 -0.2045074 0.6236168), wk = 0.0156250 k( 59) = ( 0.2500000 -0.2045074 0.3741272), wk = 0.0156250 k( 60) = ( 0.2500000 -0.4090148 0.2492754), wk = 0.0156250 k( 61) = ( 0.2500000 -0.4090148 -0.0002142), wk = 0.0156250 k( 62) = ( 0.2500000 -0.4090148 0.7482544), wk = 0.0156250 k( 63) = ( 0.2500000 -0.4090148 0.4987649), wk = 0.0156250 k( 64) = ( 0.2500000 -0.6135222 0.3739131), wk = 0.0156250 k( 65) = ( 0.2500000 -0.6135222 0.1244235), wk = 0.0156250 k( 66) = ( 0.2500000 -0.6135222 0.8728921), wk = 0.0156250 k( 67) = ( 0.2500000 -0.6135222 0.6234026), wk = 0.0156250 k( 68) = ( 0.2500000 0.8180297 -0.7480403), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0156250 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k( 12) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0156250 k( 13) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0156250 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0156250 k( 15) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0156250 k( 16) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 17) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 18) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0156250 k( 23) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0156250 k( 24) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0156250 k( 25) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0156250 k( 26) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k( 30) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0156250 k( 31) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0156250 k( 32) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0156250 k( 33) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0156250 k( 34) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k( 36) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0078125 k( 40) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0156250 k( 42) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0156250 k( 43) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0156250 k( 44) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k( 45) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k( 46) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k( 47) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k( 48) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0156250 k( 49) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0156250 k( 50) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0156250 k( 51) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0156250 k( 52) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 53) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 54) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 55) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k( 56) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0156250 k( 57) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0156250 k( 58) = ( 0.2500000 -0.1250000 0.5000000), wk = 0.0156250 k( 59) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0156250 k( 60) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0156250 k( 61) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k( 62) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0156250 k( 63) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k( 64) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0156250 k( 65) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0156250 k( 66) = ( 0.2500000 -0.3750000 0.5000000), wk = 0.0156250 k( 67) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0156250 k( 68) = ( 0.2500000 0.5000000 -0.2500000), wk = 0.0156250 Dense grid: 132249 G-vectors FFT dimensions: ( 75, 45, 90) Smooth grid: 55703 G-vectors FFT dimensions: ( 60, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 410, 62) NL pseudopotentials 0.46 Mb ( 205, 148) Each V/rho on FFT grid 0.15 Mb ( 10125) Each G-vector array 0.03 Mb ( 3676) G-vector shells 0.03 Mb ( 3512) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.55 Mb ( 410, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.28 Mb ( 148, 2, 62) Arrays for rho mixing 1.24 Mb ( 10125, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 51.99288, renormalised to 52.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 67.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 19.4 secs total energy = -358.77558031 Ry Harris-Foulkes estimate = -361.64046972 Ry estimated scf accuracy < 4.10245547 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-03, avg # of iterations = 2.6 total cpu time spent up to now is 30.8 secs total energy = -359.83816584 Ry Harris-Foulkes estimate = -360.74770000 Ry estimated scf accuracy < 1.67405370 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 2.5 total cpu time spent up to now is 43.0 secs total energy = -360.17764084 Ry Harris-Foulkes estimate = -360.19562982 Ry estimated scf accuracy < 0.03197648 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-05, avg # of iterations = 5.5 total cpu time spent up to now is 59.0 secs total energy = -360.18265971 Ry Harris-Foulkes estimate = -360.19512121 Ry estimated scf accuracy < 0.02535036 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-05, avg # of iterations = 2.0 total cpu time spent up to now is 69.8 secs total energy = -360.18784995 Ry Harris-Foulkes estimate = -360.18795723 Ry estimated scf accuracy < 0.00024916 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-07, avg # of iterations = 5.4 total cpu time spent up to now is 84.5 secs total energy = -360.18790165 Ry Harris-Foulkes estimate = -360.18790335 Ry estimated scf accuracy < 0.00000817 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 3.0 total cpu time spent up to now is 97.0 secs total energy = -360.18790364 Ry Harris-Foulkes estimate = -360.18790391 Ry estimated scf accuracy < 0.00000056 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 109.5 secs total energy = -360.18790376 Ry Harris-Foulkes estimate = -360.18790380 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 120.4 secs total energy = -360.18790377 Ry Harris-Foulkes estimate = -360.18790378 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 3.0 total cpu time spent up to now is 132.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6945 PWs) bands (ev): -12.6166 -12.6166 -12.1532 -12.1532 -12.1478 -12.1478 -12.1466 -12.1466 -6.1716 -6.1716 -5.9902 -5.9902 -5.9708 -5.9708 -5.8223 -5.8223 -5.7854 -5.7854 -5.7313 -5.7313 -5.5588 -5.5588 -5.5367 -5.5367 -5.3234 -5.3234 -5.3202 -5.3202 -4.8263 -4.8263 -4.8246 -4.8246 -4.7797 -4.7797 -4.5030 -4.5030 -4.4507 -4.4507 -4.0857 -4.0857 -4.0328 -4.0328 -3.9523 -3.9523 -3.3847 -3.3847 -1.9472 -1.9472 -0.9739 -0.9739 -0.9444 -0.9444 3.8398 3.8398 4.5632 4.5632 4.6711 4.6711 6.1264 6.1264 6.6010 6.6010 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 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 0.2495 ( 6972 PWs) bands (ev): -12.5657 -12.5657 -12.2731 -12.2731 -12.1342 -12.1342 -12.0987 -12.0987 -6.1257 -6.1257 -6.0022 -6.0022 -5.9497 -5.9497 -5.8180 -5.8180 -5.7991 -5.7991 -5.7423 -5.7423 -5.5642 -5.5642 -5.5484 -5.5484 -5.3285 -5.3285 -5.3258 -5.3258 -4.8582 -4.8582 -4.8496 -4.8496 -4.7250 -4.7250 -4.4952 -4.4952 -4.3906 -4.3906 -4.0814 -4.0814 -4.0491 -4.0491 -4.0014 -4.0014 -3.2531 -3.2531 -2.3039 -2.3039 -0.8802 -0.8802 -0.8195 -0.8195 3.8806 3.8806 4.4834 4.4834 5.0401 5.0401 6.3610 6.3610 6.5195 6.5195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4990 ( 6968 PWs) bands (ev): -12.4332 -12.4332 -12.4332 -12.4332 -12.1063 -12.1063 -12.1062 -12.1062 -6.0481 -6.0481 -6.0479 -6.0479 -5.8798 -5.8798 -5.8796 -5.8796 -5.7737 -5.7737 -5.7736 -5.7736 -5.5650 -5.5650 -5.5648 -5.5648 -5.3321 -5.3321 -5.3319 -5.3319 -4.8770 -4.8770 -4.8768 -4.8768 -4.6046 -4.6046 -4.6045 -4.6045 -4.1884 -4.1884 -4.1884 -4.1884 -4.0534 -4.0534 -4.0534 -4.0534 -2.8622 -2.8622 -2.8622 -2.8622 -0.7712 -0.7712 -0.7712 -0.7712 4.1726 4.1726 4.1726 4.1726 5.8321 5.8321 5.8321 5.8321 6.7386 6.7386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2045-0.1246 ( 6988 PWs) bands (ev): -12.5715 -12.5715 -12.2066 -12.2066 -12.1318 -12.1318 -12.0968 -12.0968 -6.1468 -6.1468 -5.9990 -5.9990 -5.9661 -5.9661 -5.8280 -5.8280 -5.8029 -5.8029 -5.7411 -5.7411 -5.5626 -5.5626 -5.5485 -5.5485 -5.3326 -5.3326 -5.3210 -5.3210 -4.8862 -4.8862 -4.8260 -4.8260 -4.7822 -4.7822 -4.5381 -4.5381 -4.4579 -4.4579 -4.1344 -4.1344 -4.1019 -4.1019 -3.9787 -3.9787 -3.2577 -3.2577 -2.0803 -2.0803 -0.9137 -0.9137 -0.8807 -0.8807 3.8566 3.8566 4.6596 4.6596 4.9497 4.9497 5.7999 5.7999 6.4430 6.4430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2045 0.1249 ( 6988 PWs) bands (ev): -12.5755 -12.5755 -12.1821 -12.1821 -12.1271 -12.1271 -12.1222 -12.1222 -6.1451 -6.1451 -5.9999 -5.9999 -5.9655 -5.9655 -5.8319 -5.8319 -5.8030 -5.8030 -5.7418 -5.7418 -5.5683 -5.5683 -5.5391 -5.5391 -5.3260 -5.3260 -5.3202 -5.3202 -4.8512 -4.8512 -4.8280 -4.8280 -4.7989 -4.7989 -4.5752 -4.5752 -4.4511 -4.4511 -4.1397 -4.1397 -4.0873 -4.0873 -3.9879 -3.9879 -3.2872 -3.2872 -1.9825 -1.9825 -0.9469 -0.9469 -0.9228 -0.9228 3.9145 3.9145 4.6955 4.6955 4.8339 4.8339 5.9040 5.9040 6.1701 6.1701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2045-0.6236 ( 6982 PWs) bands (ev): -12.4875 -12.4875 -12.3252 -12.3252 -12.1019 -12.1019 -12.1010 -12.1010 -6.0826 -6.0826 -6.0243 -6.0243 -5.9187 -5.9187 -5.8504 -5.8504 -5.8046 -5.8046 -5.7626 -5.7626 -5.5799 -5.5799 -5.5475 -5.5475 -5.3317 -5.3317 -5.3250 -5.3250 -4.8957 -4.8957 -4.8879 -4.8879 -4.6937 -4.6937 -4.6387 -4.6387 -4.2887 -4.2887 -4.1406 -4.1406 -4.1186 -4.1186 -4.0682 -4.0682 -3.0469 -3.0469 -2.4542 -2.4542 -0.8271 -0.8271 -0.8007 -0.8007 4.1144 4.1144 4.5402 4.5402 5.3535 5.3535 5.8829 5.8829 6.2393 6.2393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2045-0.3741 ( 6979 PWs) bands (ev): -12.4756 -12.4756 -12.3445 -12.3445 -12.1157 -12.1157 -12.0796 -12.0796 -6.0818 -6.0818 -6.0267 -6.0267 -5.9218 -5.9218 -5.8467 -5.8467 -5.7987 -5.7987 -5.7641 -5.7641 -5.5769 -5.5769 -5.5545 -5.5545 -5.3378 -5.3378 -5.3256 -5.3256 -4.9310 -4.9310 -4.8714 -4.8714 -4.7124 -4.7124 -4.5807 -4.5807 -4.2897 -4.2897 -4.1712 -4.1712 -4.1232 -4.1232 -4.0396 -4.0396 -2.9568 -2.9568 -2.5898 -2.5898 -0.8172 -0.8172 -0.7594 -0.7594 4.1151 4.1151 4.4477 4.4477 5.5184 5.5184 5.8396 5.8396 6.2069 6.2069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4090-0.2493 ( 6977 PWs) bands (ev): -12.4531 -12.4531 -12.2559 -12.2559 -12.0983 -12.0983 -12.0550 -12.0550 -6.1024 -6.1024 -6.0318 -6.0318 -5.9537 -5.9537 -5.8552 -5.8552 -5.8317 -5.8317 -5.7609 -5.7609 -5.5844 -5.5844 -5.5546 -5.5546 -5.3500 -5.3500 -5.3211 -5.3211 -5.0720 -5.0720 -4.8865 -4.8865 -4.7463 -4.7463 -4.6861 -4.6861 -4.3634 -4.3634 -4.2723 -4.2723 -4.2336 -4.2336 -4.0347 -4.0347 -2.8917 -2.8917 -2.2799 -2.2799 -0.8644 -0.8644 -0.7959 -0.7959 4.0366 4.0366 4.8872 4.8872 5.0187 5.0187 5.5144 5.5144 5.7861 5.7861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4090 0.0002 ( 6987 PWs) bands (ev): -12.5028 -12.5028 -12.1695 -12.1695 -12.0948 -12.0948 -12.0919 -12.0919 -6.1238 -6.1238 -6.0208 -6.0208 -5.9709 -5.9709 -5.8549 -5.8549 -5.8375 -5.8375 -5.7539 -5.7539 -5.5764 -5.5764 -5.5537 -5.5537 -5.3427 -5.3427 -5.3193 -5.3193 -4.9860 -4.9860 -4.7991 -4.7991 -4.7909 -4.7909 -4.7749 -4.7749 -4.4346 -4.4346 -4.2454 -4.2454 -4.2100 -4.2100 -4.0353 -4.0353 -3.0847 -3.0847 -1.9589 -1.9589 -0.9249 -0.9249 -0.9069 -0.9069 3.8417 3.8417 4.9510 4.9510 5.1224 5.1224 5.5610 5.5610 5.5927 5.5927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4090-0.7483 ( 6981 PWs) bands (ev): -12.4703 -12.4703 -12.2096 -12.2096 -12.1045 -12.1045 -12.0783 -12.0783 -6.1030 -6.1030 -6.0315 -6.0315 -5.9490 -5.9490 -5.8600 -5.8600 -5.8365 -5.8365 -5.7654 -5.7654 -5.5854 -5.5854 -5.5413 -5.5413 -5.3291 -5.3291 -5.3183 -5.3183 -4.9905 -4.9905 -4.9681 -4.9681 -4.7624 -4.7624 -4.7200 -4.7200 -4.3533 -4.3533 -4.2539 -4.2539 -4.2246 -4.2246 -4.0611 -4.0611 -2.9943 -2.9943 -2.0477 -2.0477 -0.9314 -0.9314 -0.8731 -0.8731 4.1156 4.1156 4.9176 4.9176 5.0836 5.0836 5.3088 5.3088 5.8680 5.8680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4090-0.4988 ( 6988 PWs) bands (ev): -12.3731 -12.3731 -12.3391 -12.3391 -12.0961 -12.0961 -12.0578 -12.0578 -6.0713 -6.0713 -6.0546 -6.0546 -5.9118 -5.9118 -5.8854 -5.8854 -5.8145 -5.8145 -5.7807 -5.7807 -5.5929 -5.5929 -5.5438 -5.5438 -5.3382 -5.3382 -5.3202 -5.3202 -5.0891 -5.0891 -4.9759 -4.9759 -4.7129 -4.7129 -4.6900 -4.6900 -4.3462 -4.3462 -4.2706 -4.2706 -4.1543 -4.1543 -4.1113 -4.1113 -2.6853 -2.6853 -2.4809 -2.4809 -0.8445 -0.8445 -0.7930 -0.7930 4.5786 4.5786 4.6495 4.6495 4.9321 4.9321 5.2494 5.2494 6.2383 6.2384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6135-0.3739 ( 6974 PWs) bands (ev): -12.3106 -12.3106 -12.2888 -12.2888 -12.0829 -12.0829 -12.0285 -12.0285 -6.1027 -6.1027 -6.0782 -6.0782 -5.9449 -5.9449 -5.8970 -5.8970 -5.8253 -5.8253 -5.7742 -5.7742 -5.5933 -5.5933 -5.5452 -5.5452 -5.3712 -5.3712 -5.3173 -5.3173 -5.2504 -5.2504 -5.0865 -5.0865 -4.7091 -4.7091 -4.7015 -4.7015 -4.4461 -4.4461 -4.3667 -4.3667 -4.2088 -4.2088 -4.0915 -4.0915 -2.3990 -2.3990 -2.3910 -2.3910 -0.9111 -0.9111 -0.8095 -0.8095 4.0125 4.0125 4.6295 4.6295 5.1797 5.1797 5.2365 5.2365 6.2410 6.2410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6135-0.1244 ( 6933 PWs) bands (ev): -12.3771 -12.3771 -12.2293 -12.2293 -12.0643 -12.0643 -12.0389 -12.0389 -6.1005 -6.1005 -6.0617 -6.0617 -5.9663 -5.9663 -5.8963 -5.8963 -5.8417 -5.8417 -5.7748 -5.7748 -5.5906 -5.5906 -5.5681 -5.5681 -5.3671 -5.3671 -5.3255 -5.3255 -5.1407 -5.1407 -4.9882 -4.9882 -4.7688 -4.7688 -4.7522 -4.7522 -4.3786 -4.3786 -4.3391 -4.3391 -4.2998 -4.2998 -4.1122 -4.1122 -2.6836 -2.6836 -2.1890 -2.1890 -0.8837 -0.8837 -0.8424 -0.8424 3.8147 3.8147 4.6529 4.6529 5.2379 5.2379 5.3347 5.3347 5.9976 5.9976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6135-0.8729 ( 6933 PWs) bands (ev): -12.3916 -12.3916 -12.1964 -12.1964 -12.0742 -12.0742 -12.0477 -12.0477 -6.1023 -6.1023 -6.0623 -6.0623 -5.9627 -5.9627 -5.8970 -5.8970 -5.8452 -5.8452 -5.7785 -5.7785 -5.5893 -5.5893 -5.5595 -5.5595 -5.3477 -5.3477 -5.3232 -5.3232 -5.0835 -5.0835 -5.0763 -5.0763 -4.7739 -4.7739 -4.7509 -4.7509 -4.3771 -4.3771 -4.3282 -4.3282 -4.2925 -4.2925 -4.1282 -4.1282 -2.7586 -2.7586 -2.0363 -2.0363 -0.9405 -0.9405 -0.8725 -0.8725 3.8898 3.8898 4.4874 4.4874 5.4180 5.4180 5.4590 5.4590 5.8594 5.8594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6135-0.6234 ( 6970 PWs) bands (ev): -12.3536 -12.3536 -12.2264 -12.2264 -12.0963 -12.0963 -12.0345 -12.0345 -6.1096 -6.1096 -6.0737 -6.0737 -5.9419 -5.9419 -5.8971 -5.8971 -5.8272 -5.8272 -5.7797 -5.7797 -5.5905 -5.5905 -5.5381 -5.5381 -5.3328 -5.3328 -5.3140 -5.3140 -5.2487 -5.2487 -5.1326 -5.1326 -4.7165 -4.7165 -4.7064 -4.7064 -4.4486 -4.4486 -4.3545 -4.3545 -4.1714 -4.1714 -4.1325 -4.1325 -2.6176 -2.6176 -2.0914 -2.0914 -0.9751 -0.9751 -0.8364 -0.8364 4.2463 4.2463 4.2945 4.2945 5.2374 5.2374 5.4300 5.4300 6.1194 6.1194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8180 0.4986 ( 6956 PWs) bands (ev): -12.3002 -12.3002 -12.2318 -12.2318 -12.0943 -12.0943 -12.0194 -12.0194 -6.1292 -6.1292 -6.0949 -6.0949 -5.9452 -5.9452 -5.9034 -5.9034 -5.8215 -5.8215 -5.7732 -5.7732 -5.5850 -5.5850 -5.5331 -5.5331 -5.4049 -5.4049 -5.3088 -5.3088 -5.3046 -5.3046 -5.2006 -5.2006 -4.6924 -4.6924 -4.6879 -4.6879 -4.5099 -4.5099 -4.4029 -4.4029 -4.1679 -4.1679 -4.1153 -4.1153 -2.4275 -2.4275 -2.1038 -2.1038 -1.0081 -1.0081 -0.8331 -0.8331 3.8935 3.8935 4.3082 4.3082 5.5959 5.5959 5.6520 5.6520 5.8464 5.8464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8180 0.7480 ( 6942 PWs) bands (ev): -12.2982 -12.2982 -12.2542 -12.2542 -12.0711 -12.0711 -12.0226 -12.0226 -6.1133 -6.1133 -6.0884 -6.0884 -5.9504 -5.9504 -5.9174 -5.9174 -5.8233 -5.8233 -5.7883 -5.7883 -5.5894 -5.5894 -5.5587 -5.5587 -5.3644 -5.3644 -5.3280 -5.3280 -5.2481 -5.2481 -5.1297 -5.1297 -4.7412 -4.7412 -4.7186 -4.7186 -4.4438 -4.4438 -4.3807 -4.3807 -4.2024 -4.2024 -4.1665 -4.1665 -2.4375 -2.4375 -2.2219 -2.2219 -0.9470 -0.9470 -0.8394 -0.8394 3.9367 3.9367 4.1809 4.1809 5.5155 5.5155 5.5528 5.5528 6.1296 6.1296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8180-0.0004 ( 6926 PWs) bands (ev): -12.2848 -12.2848 -12.2847 -12.2847 -12.0387 -12.0387 -12.0386 -12.0386 -6.0892 -6.0892 -6.0891 -6.0891 -5.9428 -5.9428 -5.9427 -5.9427 -5.8138 -5.8138 -5.8137 -5.8137 -5.5843 -5.5843 -5.5841 -5.5841 -5.3499 -5.3499 -5.3497 -5.3497 -5.1075 -5.1075 -5.1074 -5.1074 -4.7686 -4.7686 -4.7685 -4.7685 -4.3727 -4.3727 -4.3727 -4.3727 -4.2334 -4.2334 -4.2334 -4.2334 -2.3894 -2.3894 -2.3893 -2.3893 -0.8706 -0.8706 -0.8705 -0.8705 4.0312 4.0312 4.0312 4.0312 5.4726 5.4726 5.4726 5.4726 6.3905 6.3906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 6968 PWs) bands (ev): -12.5652 -12.5652 -12.2699 -12.2699 -12.1387 -12.1387 -12.0982 -12.0982 -6.1256 -6.1256 -6.0038 -6.0038 -5.9480 -5.9480 -5.8205 -5.8205 -5.7982 -5.7982 -5.7422 -5.7422 -5.5656 -5.5656 -5.5468 -5.5468 -5.3284 -5.3284 -5.3259 -5.3259 -4.8583 -4.8583 -4.8475 -4.8475 -4.7296 -4.7296 -4.4975 -4.4975 -4.3917 -4.3917 -4.0768 -4.0768 -4.0445 -4.0445 -4.0034 -4.0034 -3.2497 -3.2497 -2.2968 -2.2968 -0.9006 -0.9006 -0.8063 -0.8063 3.8786 3.8786 4.5533 4.5533 4.9571 4.9571 6.2337 6.2337 6.3169 6.3169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2495 ( 6999 PWs) bands (ev): -12.5196 -12.5196 -12.2940 -12.2940 -12.1651 -12.1651 -12.1010 -12.1010 -6.0926 -6.0926 -6.0113 -6.0113 -5.9285 -5.9285 -5.8274 -5.8274 -5.7959 -5.7959 -5.7496 -5.7496 -5.5681 -5.5681 -5.5461 -5.5461 -5.3321 -5.3321 -5.3219 -5.3219 -4.8905 -4.8905 -4.8739 -4.8739 -4.6961 -4.6961 -4.5325 -4.5325 -4.3176 -4.3176 -4.0835 -4.0835 -4.0570 -4.0570 -4.0264 -4.0264 -3.1256 -3.1256 -2.4368 -2.4368 -0.9855 -0.9855 -0.7645 -0.7645 4.0265 4.0265 4.7484 4.7484 5.0799 5.0799 6.1882 6.1882 6.5023 6.5023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.4990 ( 7010 PWs) bands (ev): -12.4053 -12.4053 -12.4053 -12.4053 -12.1384 -12.1384 -12.1383 -12.1383 -6.0435 -6.0435 -6.0392 -6.0392 -5.8775 -5.8775 -5.8628 -5.8628 -5.7760 -5.7760 -5.7716 -5.7716 -5.5687 -5.5687 -5.5475 -5.5475 -5.3275 -5.3275 -5.3266 -5.3266 -4.9109 -4.9109 -4.9104 -4.9104 -4.6147 -4.6147 -4.6141 -4.6141 -4.1792 -4.1792 -4.1723 -4.1723 -4.0594 -4.0594 -4.0458 -4.0458 -2.7966 -2.7966 -2.7950 -2.7950 -0.8907 -0.8907 -0.8907 -0.8907 4.4635 4.4635 4.4669 4.4669 5.7885 5.7885 5.7952 5.7952 6.5770 6.5777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2045-0.1246 ( 6984 PWs) bands (ev): -12.5242 -12.5242 -12.2652 -12.2652 -12.1382 -12.1382 -12.0858 -12.0858 -6.1101 -6.1101 -6.0115 -6.0115 -5.9445 -5.9445 -5.8296 -5.8296 -5.8099 -5.8099 -5.7520 -5.7520 -5.5747 -5.5747 -5.5453 -5.5453 -5.3339 -5.3339 -5.3210 -5.3210 -4.9022 -4.9022 -4.8643 -4.8643 -4.7607 -4.7607 -4.5724 -4.5724 -4.3609 -4.3609 -4.1414 -4.1414 -4.1037 -4.1037 -4.0179 -4.0179 -3.1197 -3.1197 -2.3006 -2.3006 -0.9485 -0.9485 -0.7753 -0.7753 4.0061 4.0061 4.7852 4.7852 4.9958 4.9958 5.8112 5.8112 6.3478 6.3478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2045 0.1249 ( 6982 PWs) bands (ev): -12.5272 -12.5272 -12.2569 -12.2569 -12.1366 -12.1366 -12.0927 -12.0927 -6.1085 -6.1085 -6.0116 -6.0116 -5.9425 -5.9425 -5.8331 -5.8331 -5.8087 -5.8087 -5.7510 -5.7510 -5.5720 -5.5720 -5.5468 -5.5468 -5.3303 -5.3303 -5.3238 -5.3238 -4.8930 -4.8930 -4.8632 -4.8632 -4.7484 -4.7484 -4.6027 -4.6027 -4.3577 -4.3577 -4.1473 -4.1473 -4.0994 -4.0994 -4.0176 -4.0176 -3.1490 -3.1490 -2.2644 -2.2644 -0.9280 -0.9280 -0.7945 -0.7945 4.0047 4.0047 4.7243 4.7243 5.0302 5.0302 5.9147 5.9147 6.1974 6.1974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2045-0.6236 ( 6981 PWs) bands (ev): -12.4494 -12.4494 -12.3190 -12.3190 -12.1452 -12.1452 -12.1090 -12.1090 -6.0653 -6.0653 -6.0268 -6.0268 -5.9035 -5.9035 -5.8519 -5.8519 -5.8005 -5.8005 -5.7653 -5.7653 -5.5742 -5.5742 -5.5479 -5.5479 -5.3312 -5.3312 -5.3222 -5.3222 -4.9166 -4.9166 -4.9117 -4.9117 -4.7134 -4.7134 -4.6699 -4.6699 -4.2397 -4.2397 -4.1508 -4.1508 -4.1060 -4.1060 -4.0602 -4.0602 -2.9369 -2.9369 -2.4910 -2.4910 -0.9637 -0.9637 -0.8001 -0.8001 4.2866 4.2866 4.8454 4.8454 5.2526 5.2526 5.9072 5.9072 6.1617 6.1617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2045-0.3741 ( 6980 PWs) bands (ev): -12.4401 -12.4401 -12.3340 -12.3340 -12.1455 -12.1455 -12.1029 -12.1029 -6.0656 -6.0656 -6.0283 -6.0283 -5.9065 -5.9065 -5.8503 -5.8503 -5.7965 -5.7965 -5.7686 -5.7686 -5.5760 -5.5760 -5.5467 -5.5467 -5.3317 -5.3317 -5.3228 -5.3228 -4.9340 -4.9340 -4.9077 -4.9077 -4.7364 -4.7364 -4.6244 -4.6244 -4.2480 -4.2480 -4.1480 -4.1480 -4.1102 -4.1102 -4.0538 -4.0538 -2.8584 -2.8584 -2.5803 -2.5803 -0.9321 -0.9321 -0.8302 -0.8302 4.3781 4.3781 4.6925 4.6925 5.3818 5.3818 5.7722 5.7722 6.2414 6.2414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4090-0.2493 ( 6984 PWs) bands (ev): -12.4184 -12.4184 -12.2682 -12.2682 -12.1134 -12.1134 -12.0666 -12.0666 -6.0884 -6.0884 -6.0382 -6.0382 -5.9394 -5.9394 -5.8662 -5.8662 -5.8243 -5.8243 -5.7693 -5.7693 -5.5870 -5.5870 -5.5479 -5.5479 -5.3396 -5.3396 -5.3202 -5.3202 -5.0651 -5.0651 -4.8873 -4.8873 -4.8809 -4.8809 -4.6886 -4.6886 -4.2998 -4.2998 -4.2474 -4.2474 -4.2112 -4.2112 -4.0487 -4.0487 -2.7760 -2.7760 -2.3257 -2.3257 -0.9258 -0.9258 -0.8140 -0.8140 4.2468 4.2468 4.8025 4.8025 5.0755 5.0755 5.4262 5.4262 5.9502 5.9502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4090 0.0002 ( 6974 PWs) bands (ev): -12.4609 -12.4609 -12.2321 -12.2321 -12.0968 -12.0968 -12.0732 -12.0732 -6.1028 -6.1028 -6.0333 -6.0333 -5.9502 -5.9502 -5.8594 -5.8594 -5.8328 -5.8328 -5.7631 -5.7631 -5.5849 -5.5849 -5.5473 -5.5473 -5.3385 -5.3385 -5.3190 -5.3190 -5.0308 -5.0308 -4.9214 -4.9214 -4.7618 -4.7618 -4.7061 -4.7061 -4.3556 -4.3556 -4.2728 -4.2728 -4.2183 -4.2183 -4.0481 -4.0481 -2.9417 -2.9417 -2.1651 -2.1651 -0.9092 -0.9092 -0.8252 -0.8252 4.0727 4.0727 4.9331 4.9331 5.0268 5.0268 5.3873 5.3873 5.8165 5.8165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4090-0.7483 ( 6987 PWs) bands (ev): -12.4316 -12.4316 -12.2398 -12.2398 -12.1167 -12.1167 -12.0787 -12.0787 -6.0865 -6.0865 -6.0381 -6.0381 -5.9333 -5.9333 -5.8681 -5.8681 -5.8271 -5.8271 -5.7690 -5.7690 -5.5831 -5.5831 -5.5492 -5.5492 -5.3320 -5.3320 -5.3238 -5.3238 -5.0298 -5.0298 -4.9128 -4.9128 -4.8830 -4.8830 -4.7106 -4.7106 -4.2927 -4.2927 -4.2492 -4.2492 -4.2073 -4.2073 -4.0597 -4.0597 -2.8712 -2.8712 -2.2019 -2.2019 -0.9382 -0.9382 -0.8125 -0.8125 4.2476 4.2476 4.8961 4.8961 4.9821 4.9821 5.3134 5.3134 5.9337 5.9337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4090-0.4988 ( 6969 PWs) bands (ev): -12.3501 -12.3501 -12.3230 -12.3230 -12.1134 -12.1134 -12.0836 -12.0836 -6.0655 -6.0655 -6.0510 -6.0510 -5.9109 -5.9109 -5.8854 -5.8854 -5.8097 -5.8097 -5.7825 -5.7825 -5.5861 -5.5861 -5.5497 -5.5497 -5.3353 -5.3353 -5.3215 -5.3215 -5.0545 -5.0545 -4.9828 -4.9828 -4.8169 -4.8169 -4.7832 -4.7832 -4.2620 -4.2620 -4.2159 -4.2159 -4.1372 -4.1372 -4.1082 -4.1082 -2.6153 -2.6153 -2.4574 -2.4574 -0.9153 -0.9153 -0.8355 -0.8355 4.5278 4.5278 4.7032 4.7032 5.0381 5.0381 5.2776 5.2776 6.2491 6.2491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6135-0.3739 ( 6971 PWs) bands (ev): -12.2975 -12.2975 -12.2791 -12.2791 -12.0882 -12.0882 -12.0468 -12.0468 -6.1022 -6.1022 -6.0797 -6.0797 -5.9432 -5.9432 -5.9045 -5.9045 -5.8178 -5.8178 -5.7783 -5.7783 -5.5934 -5.5934 -5.5519 -5.5519 -5.3617 -5.3617 -5.3189 -5.3189 -5.2281 -5.2281 -5.0841 -5.0841 -4.8872 -4.8872 -4.7709 -4.7709 -4.3353 -4.3353 -4.2808 -4.2808 -4.1829 -4.1829 -4.0884 -4.0884 -2.3635 -2.3635 -2.3498 -2.3498 -0.9189 -0.9189 -0.8333 -0.8333 3.9383 3.9383 4.4052 4.4052 5.3070 5.3070 5.3698 5.3698 6.1124 6.1124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6135-0.1244 ( 6971 PWs) bands (ev): -12.3509 -12.3509 -12.2419 -12.2419 -12.0716 -12.0716 -12.0466 -12.0466 -6.1041 -6.1041 -6.0724 -6.0724 -5.9531 -5.9531 -5.8979 -5.8979 -5.8319 -5.8319 -5.7760 -5.7760 -5.5920 -5.5920 -5.5525 -5.5525 -5.3530 -5.3530 -5.3198 -5.3198 -5.1860 -5.1860 -5.0742 -5.0742 -4.8234 -4.8234 -4.6846 -4.6846 -4.3975 -4.3975 -4.3363 -4.3363 -4.2415 -4.2415 -4.0986 -4.0986 -2.5751 -2.5751 -2.2148 -2.2148 -0.9075 -0.9075 -0.8543 -0.8543 3.9414 3.9414 4.5519 4.5519 5.1762 5.1762 5.4330 5.4330 6.1286 6.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6135-0.8729 ( 6973 PWs) bands (ev): -12.3620 -12.3620 -12.2221 -12.2221 -12.0729 -12.0729 -12.0542 -12.0542 -6.1023 -6.1023 -6.0736 -6.0736 -5.9500 -5.9500 -5.8979 -5.8979 -5.8333 -5.8333 -5.7770 -5.7770 -5.5903 -5.5903 -5.5522 -5.5522 -5.3478 -5.3478 -5.3160 -5.3160 -5.1773 -5.1773 -5.0914 -5.0914 -4.8202 -4.8202 -4.6918 -4.6918 -4.3982 -4.3982 -4.3393 -4.3393 -4.2328 -4.2328 -4.1068 -4.1068 -2.6425 -2.6425 -2.1268 -2.1268 -0.9206 -0.9206 -0.8538 -0.8538 3.9959 3.9959 4.4570 4.4570 5.2349 5.2349 5.3948 5.3948 6.0338 6.0338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6135-0.6234 ( 6969 PWs) bands (ev): -12.3295 -12.3295 -12.2363 -12.2363 -12.0950 -12.0950 -12.0509 -12.0509 -6.1037 -6.1037 -6.0777 -6.0777 -5.9398 -5.9398 -5.9043 -5.9043 -5.8192 -5.8192 -5.7798 -5.7798 -5.5896 -5.5896 -5.5534 -5.5534 -5.3445 -5.3445 -5.3301 -5.3301 -5.2073 -5.2073 -5.1141 -5.1141 -4.8858 -4.8858 -4.7725 -4.7725 -4.3380 -4.3380 -4.2805 -4.2805 -4.1623 -4.1623 -4.1095 -4.1095 -2.5349 -2.5349 -2.1554 -2.1554 -0.9370 -0.9370 -0.8308 -0.8308 4.0586 4.0586 4.2608 4.2608 5.1676 5.1676 5.4929 5.4929 6.1535 6.1535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8180 0.4986 ( 6966 PWs) bands (ev): -12.2853 -12.2853 -12.2367 -12.2367 -12.0879 -12.0879 -12.0351 -12.0351 -6.1254 -6.1254 -6.0998 -6.0998 -5.9453 -5.9453 -5.9133 -5.9133 -5.8145 -5.8145 -5.7775 -5.7775 -5.5907 -5.5907 -5.5571 -5.5571 -5.3857 -5.3857 -5.3348 -5.3348 -5.2641 -5.2641 -5.1782 -5.1782 -4.8595 -4.8595 -4.8338 -4.8338 -4.3472 -4.3472 -4.2924 -4.2924 -4.1462 -4.1462 -4.1091 -4.1091 -2.3727 -2.3727 -2.1391 -2.1391 -0.9490 -0.9490 -0.8248 -0.8248 3.7923 3.7923 4.0551 4.0551 5.4895 5.4895 5.5815 5.5815 6.0569 6.0569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8180 0.7480 ( 6953 PWs) bands (ev): -12.2847 -12.2847 -12.2529 -12.2529 -12.0715 -12.0715 -12.0367 -12.0367 -6.1182 -6.1182 -6.0962 -6.0962 -5.9476 -5.9476 -5.9154 -5.9154 -5.8200 -5.8200 -5.7813 -5.7813 -5.5937 -5.5937 -5.5537 -5.5537 -5.3678 -5.3678 -5.3067 -5.3067 -5.2879 -5.2879 -5.1366 -5.1366 -4.8888 -4.8888 -4.7114 -4.7114 -4.3999 -4.3999 -4.3272 -4.3272 -4.1828 -4.1828 -4.1276 -4.1276 -2.3763 -2.3763 -2.2144 -2.2144 -0.9372 -0.9372 -0.8415 -0.8415 3.8118 3.8118 4.1960 4.1960 5.4831 5.4831 5.5924 5.5924 5.8612 5.8612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8180-0.0004 ( 6938 PWs) bands (ev): -12.2758 -12.2758 -12.2757 -12.2757 -12.0478 -12.0478 -12.0475 -12.0475 -6.1086 -6.1086 -6.0956 -6.0956 -5.9460 -5.9460 -5.9196 -5.9196 -5.8236 -5.8236 -5.7876 -5.7876 -5.5888 -5.5888 -5.5584 -5.5584 -5.3465 -5.3465 -5.3321 -5.3321 -5.1990 -5.1990 -5.1896 -5.1896 -4.7321 -4.7321 -4.7313 -4.7313 -4.4325 -4.4325 -4.3972 -4.3972 -4.1899 -4.1899 -4.1728 -4.1728 -2.3361 -2.3361 -2.3300 -2.3300 -0.8962 -0.8962 -0.8907 -0.8907 4.0447 4.0447 4.0712 4.0712 5.5211 5.5211 5.5262 5.5262 6.2514 6.2532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6972 PWs) bands (ev): -12.4312 -12.4312 -12.4312 -12.4312 -12.1086 -12.1086 -12.1086 -12.1086 -6.0484 -6.0484 -6.0482 -6.0482 -5.8802 -5.8802 -5.8801 -5.8801 -5.7745 -5.7745 -5.7743 -5.7743 -5.5646 -5.5646 -5.5644 -5.5644 -5.3321 -5.3321 -5.3319 -5.3319 -4.8765 -4.8765 -4.8764 -4.8764 -4.6103 -4.6103 -4.6102 -4.6102 -4.1880 -4.1880 -4.1880 -4.1880 -4.0474 -4.0474 -4.0474 -4.0474 -2.8540 -2.8540 -2.8539 -2.8539 -0.7762 -0.7762 -0.7762 -0.7762 4.1906 4.1906 4.1906 4.1906 5.7520 5.7520 5.7520 5.7520 6.5368 6.5368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2495 ( 7010 PWs) bands (ev): -12.4041 -12.4041 -12.4040 -12.4040 -12.1398 -12.1398 -12.1397 -12.1397 -6.0434 -6.0434 -6.0396 -6.0396 -5.8789 -5.8789 -5.8617 -5.8617 -5.7779 -5.7779 -5.7707 -5.7707 -5.5679 -5.5679 -5.5478 -5.5478 -5.3274 -5.3274 -5.3267 -5.3267 -4.9106 -4.9106 -4.9104 -4.9104 -4.6173 -4.6173 -4.6169 -4.6169 -4.1776 -4.1776 -4.1741 -4.1741 -4.0550 -4.0550 -4.0439 -4.0439 -2.7923 -2.7923 -2.7907 -2.7907 -0.8935 -0.8935 -0.8933 -0.8933 4.4735 4.4735 4.4772 4.4772 5.7632 5.7632 5.7646 5.7646 6.5114 6.5114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.4990 ( 6996 PWs) bands (ev): -12.3684 -12.3684 -12.3683 -12.3683 -12.1794 -12.1794 -12.1793 -12.1793 -6.0394 -6.0394 -6.0332 -6.0332 -5.8714 -5.8714 -5.8484 -5.8484 -5.7765 -5.7765 -5.7665 -5.7665 -5.5646 -5.5646 -5.5370 -5.5370 -5.3220 -5.3220 -5.3214 -5.3214 -4.9468 -4.9468 -4.9465 -4.9465 -4.6231 -4.6231 -4.6230 -4.6230 -4.1679 -4.1679 -4.1618 -4.1618 -4.0591 -4.0591 -4.0423 -4.0423 -2.7237 -2.7237 -2.7214 -2.7214 -1.0143 -1.0143 -1.0142 -1.0142 4.8674 4.8674 4.8768 4.8768 5.6892 5.6892 5.6897 5.6897 6.3207 6.3219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2045-0.1246 ( 6978 PWs) bands (ev): -12.4025 -12.4025 -12.4025 -12.4025 -12.1075 -12.1075 -12.1074 -12.1074 -6.0526 -6.0526 -6.0459 -6.0459 -5.8829 -5.8829 -5.8814 -5.8814 -5.7899 -5.7899 -5.7782 -5.7782 -5.5819 -5.5819 -5.5466 -5.5466 -5.3318 -5.3318 -5.3253 -5.3253 -4.9099 -4.9099 -4.9095 -4.9095 -4.6710 -4.6710 -4.6705 -4.6705 -4.2079 -4.2079 -4.1809 -4.1809 -4.1021 -4.1021 -4.0882 -4.0882 -2.7524 -2.7524 -2.7473 -2.7473 -0.8305 -0.8305 -0.8286 -0.8286 4.4166 4.4166 4.4213 4.4213 5.5881 5.5881 5.6183 5.6183 6.2666 6.2666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2045 0.1249 ( 6982 PWs) bands (ev): -12.4026 -12.4026 -12.4025 -12.4025 -12.1075 -12.1075 -12.1074 -12.1074 -6.0494 -6.0494 -6.0469 -6.0469 -5.8885 -5.8885 -5.8726 -5.8726 -5.7932 -5.7932 -5.7725 -5.7725 -5.5736 -5.5736 -5.5575 -5.5575 -5.3337 -5.3337 -5.3281 -5.3281 -4.9062 -4.9062 -4.9055 -4.9055 -4.6712 -4.6712 -4.6706 -4.6706 -4.2188 -4.2188 -4.1928 -4.1928 -4.0971 -4.0971 -4.0769 -4.0769 -2.7672 -2.7672 -2.7633 -2.7633 -0.8031 -0.8031 -0.8014 -0.8014 4.3557 4.3557 4.3630 4.3630 5.7124 5.7124 5.7483 5.7483 6.1423 6.1426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2045-0.6236 ( 6992 PWs) bands (ev): -12.3629 -12.3629 -12.3628 -12.3628 -12.1519 -12.1519 -12.1518 -12.1518 -6.0414 -6.0414 -6.0385 -6.0385 -5.8824 -5.8824 -5.8566 -5.8566 -5.7909 -5.7909 -5.7720 -5.7720 -5.5642 -5.5642 -5.5522 -5.5522 -5.3261 -5.3261 -5.3242 -5.3242 -4.9385 -4.9385 -4.9383 -4.9383 -4.7146 -4.7146 -4.7135 -4.7135 -4.1797 -4.1797 -4.1656 -4.1656 -4.0885 -4.0885 -4.0688 -4.0688 -2.6808 -2.6808 -2.6804 -2.6804 -0.9462 -0.9462 -0.9458 -0.9458 4.7342 4.7342 4.7504 4.7504 5.5887 5.5887 5.6122 5.6122 6.2593 6.2606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2045-0.3741 ( 6986 PWs) bands (ev): -12.3629 -12.3629 -12.3628 -12.3628 -12.1519 -12.1519 -12.1518 -12.1518 -6.0455 -6.0455 -6.0367 -6.0367 -5.8781 -5.8781 -5.8641 -5.8641 -5.7838 -5.7838 -5.7812 -5.7812 -5.5735 -5.5735 -5.5407 -5.5407 -5.3240 -5.3240 -5.3212 -5.3212 -4.9436 -4.9436 -4.9432 -4.9432 -4.7118 -4.7118 -4.7103 -4.7103 -4.1673 -4.1673 -4.1645 -4.1645 -4.0879 -4.0879 -4.0797 -4.0797 -2.6648 -2.6648 -2.6614 -2.6614 -0.9750 -0.9750 -0.9743 -0.9743 4.8732 4.8732 4.8745 4.8745 5.3854 5.3854 5.4033 5.4033 6.3199 6.3213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4090-0.2493 ( 6972 PWs) bands (ev): -12.3354 -12.3354 -12.3353 -12.3353 -12.0999 -12.0999 -12.0998 -12.0998 -6.0679 -6.0679 -6.0531 -6.0531 -5.9057 -5.9057 -5.8952 -5.8952 -5.8065 -5.8065 -5.7866 -5.7866 -5.5875 -5.5875 -5.5437 -5.5437 -5.3273 -5.3273 -5.3202 -5.3202 -5.0234 -5.0234 -5.0173 -5.0173 -4.8099 -4.8099 -4.8011 -4.8011 -4.2474 -4.2474 -4.2139 -4.2139 -4.1355 -4.1355 -4.1162 -4.1162 -2.5208 -2.5208 -2.5151 -2.5151 -0.9088 -0.9088 -0.9058 -0.9058 4.6413 4.6413 4.6429 4.6429 5.1508 5.1508 5.1799 5.1800 6.3247 6.3317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4090 0.0002 ( 6982 PWs) bands (ev): -12.3540 -12.3540 -12.3539 -12.3539 -12.0797 -12.0797 -12.0795 -12.0795 -6.0698 -6.0698 -6.0589 -6.0589 -5.9085 -5.9085 -5.8884 -5.8884 -5.8147 -5.8147 -5.7802 -5.7802 -5.5912 -5.5912 -5.5442 -5.5442 -5.3328 -5.3328 -5.3225 -5.3225 -5.0305 -5.0305 -5.0261 -5.0261 -4.7105 -4.7105 -4.7096 -4.7096 -4.3299 -4.3299 -4.2857 -4.2857 -4.1411 -4.1411 -4.1173 -4.1173 -2.5844 -2.5844 -2.5769 -2.5769 -0.8257 -0.8257 -0.8214 -0.8214 4.6109 4.6109 4.6228 4.6228 5.0341 5.0341 5.0860 5.0860 6.2887 6.2973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4090-0.7483 ( 6972 PWs) bands (ev): -12.3355 -12.3355 -12.3354 -12.3354 -12.1000 -12.1000 -12.0998 -12.0998 -6.0603 -6.0603 -6.0550 -6.0550 -5.9103 -5.9103 -5.8814 -5.8814 -5.8125 -5.8125 -5.7782 -5.7782 -5.5799 -5.5799 -5.5590 -5.5590 -5.3346 -5.3346 -5.3286 -5.3286 -5.0137 -5.0137 -5.0050 -5.0050 -4.8109 -4.8109 -4.8002 -4.8002 -4.2615 -4.2615 -4.2333 -4.2333 -4.1278 -4.1278 -4.1050 -4.1050 -2.5552 -2.5552 -2.5503 -2.5503 -0.8492 -0.8492 -0.8465 -0.8465 4.5646 4.5646 4.5767 4.5767 5.1204 5.1204 5.1604 5.1604 6.2440 6.2491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4090-0.4988 ( 6998 PWs) bands (ev): -12.3131 -12.3131 -12.3130 -12.3130 -12.1241 -12.1241 -12.1240 -12.1240 -6.0578 -6.0578 -6.0505 -6.0505 -5.9037 -5.9037 -5.8929 -5.8929 -5.7975 -5.7975 -5.7891 -5.7891 -5.5751 -5.5751 -5.5594 -5.5594 -5.3284 -5.3284 -5.3280 -5.3280 -4.9610 -4.9610 -4.9572 -4.9572 -4.9318 -4.9318 -4.9270 -4.9270 -4.1780 -4.1780 -4.1713 -4.1713 -4.1294 -4.1294 -4.1171 -4.1171 -2.4869 -2.4869 -2.4863 -2.4863 -0.9351 -0.9351 -0.9348 -0.9348 4.5938 4.5939 4.6051 4.6051 5.2442 5.2443 5.2540 5.2540 6.2918 6.2951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6135-0.3739 ( 6964 PWs) bands (ev): -12.2760 -12.2760 -12.2759 -12.2759 -12.0803 -12.0803 -12.0801 -12.0801 -6.0979 -6.0979 -6.0858 -6.0858 -5.9329 -5.9329 -5.9205 -5.9205 -5.8039 -5.8039 -5.7881 -5.7881 -5.5879 -5.5879 -5.5627 -5.5627 -5.3419 -5.3419 -5.3405 -5.3405 -5.1464 -5.1464 -5.1346 -5.1346 -4.9310 -4.9310 -4.9159 -4.9159 -4.2462 -4.2462 -4.2271 -4.2271 -4.1290 -4.1290 -4.1175 -4.1175 -2.3176 -2.3176 -2.3143 -2.3143 -0.8958 -0.8958 -0.8929 -0.8929 4.0358 4.0358 4.0491 4.0491 5.4586 5.4586 5.4591 5.4591 6.1924 6.1960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6135-0.1244 ( 6972 PWs) bands (ev): -12.2906 -12.2906 -12.2905 -12.2905 -12.0658 -12.0658 -12.0654 -12.0654 -6.1036 -6.1036 -6.0872 -6.0872 -5.9331 -5.9331 -5.9059 -5.9059 -5.8188 -5.8188 -5.7788 -5.7788 -5.5897 -5.5897 -5.5392 -5.5392 -5.3255 -5.3255 -5.3180 -5.3180 -5.2062 -5.2062 -5.1957 -5.1957 -4.7574 -4.7574 -4.7486 -4.7486 -4.3911 -4.3911 -4.3516 -4.3516 -4.1422 -4.1422 -4.1238 -4.1238 -2.3579 -2.3579 -2.3501 -2.3501 -0.9017 -0.9017 -0.8954 -0.8954 4.2338 4.2338 4.2644 4.2644 5.3370 5.3370 5.3405 5.3405 6.2857 6.2908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6135-0.8729 ( 6968 PWs) bands (ev): -12.2906 -12.2906 -12.2905 -12.2905 -12.0658 -12.0658 -12.0654 -12.0654 -6.1000 -6.1000 -6.0869 -6.0869 -5.9325 -5.9325 -5.9016 -5.9016 -5.8206 -5.8206 -5.7763 -5.7763 -5.5899 -5.5899 -5.5453 -5.5453 -5.3348 -5.3348 -5.3292 -5.3292 -5.1949 -5.1949 -5.1844 -5.1844 -4.7536 -4.7536 -4.7440 -4.7440 -4.3992 -4.3992 -4.3620 -4.3620 -4.1399 -4.1399 -4.1213 -4.1213 -2.3771 -2.3771 -2.3694 -2.3694 -0.8693 -0.8693 -0.8631 -0.8631 4.2395 4.2395 4.2690 4.2690 5.2258 5.2258 5.2280 5.2280 6.2872 6.2903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6135-0.6234 ( 6970 PWs) bands (ev): -12.2761 -12.2761 -12.2760 -12.2760 -12.0803 -12.0803 -12.0802 -12.0802 -6.0914 -6.0914 -6.0885 -6.0885 -5.9332 -5.9332 -5.9159 -5.9159 -5.8070 -5.8070 -5.7840 -5.7840 -5.5841 -5.5841 -5.5722 -5.5722 -5.3484 -5.3484 -5.3479 -5.3479 -5.1364 -5.1364 -5.1248 -5.1248 -4.9321 -4.9321 -4.9175 -4.9175 -4.2511 -4.2511 -4.2331 -4.2331 -4.1288 -4.1288 -4.1134 -4.1134 -2.3379 -2.3379 -2.3347 -2.3347 -0.8620 -0.8620 -0.8596 -0.8596 4.0318 4.0318 4.0395 4.0395 5.3659 5.3659 5.3713 5.3713 6.1842 6.1847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8180 0.4986 ( 6980 PWs) bands (ev): -12.2558 -12.2558 -12.2557 -12.2557 -12.0665 -12.0665 -12.0664 -12.0664 -6.1134 -6.1134 -6.1133 -6.1133 -5.9348 -5.9348 -5.9347 -5.9347 -5.7941 -5.7941 -5.7940 -5.7940 -5.5853 -5.5853 -5.5851 -5.5851 -5.3675 -5.3675 -5.3674 -5.3674 -5.1726 -5.1726 -5.1725 -5.1725 -4.9676 -4.9676 -4.9674 -4.9674 -4.2307 -4.2307 -4.2306 -4.2306 -4.1192 -4.1192 -4.1192 -4.1192 -2.2460 -2.2460 -2.2459 -2.2459 -0.8522 -0.8522 -0.8521 -0.8521 3.7663 3.7663 3.7663 3.7663 5.5330 5.5330 5.5332 5.5333 6.0768 6.0768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8180 0.7480 ( 6968 PWs) bands (ev): -12.2611 -12.2611 -12.2610 -12.2610 -12.0620 -12.0620 -12.0617 -12.0617 -6.1198 -6.1198 -6.1077 -6.1077 -5.9412 -5.9412 -5.9158 -5.9158 -5.8141 -5.8141 -5.7771 -5.7771 -5.5896 -5.5896 -5.5562 -5.5562 -5.3546 -5.3546 -5.3491 -5.3491 -5.2326 -5.2326 -5.2230 -5.2230 -4.8579 -4.8579 -4.8405 -4.8405 -4.3360 -4.3360 -4.3079 -4.3079 -4.1336 -4.1336 -4.1169 -4.1169 -2.2634 -2.2634 -2.2575 -2.2575 -0.8889 -0.8889 -0.8831 -0.8831 3.9069 3.9069 3.9316 3.9316 5.5532 5.5532 5.5584 5.5584 6.0923 6.0924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8180-0.0004 ( 6960 PWs) bands (ev): -12.2661 -12.2661 -12.2660 -12.2660 -12.0577 -12.0577 -12.0573 -12.0573 -6.1222 -6.1222 -6.1065 -6.1065 -5.9388 -5.9388 -5.9068 -5.9068 -5.8206 -5.8206 -5.7732 -5.7732 -5.5837 -5.5837 -5.5341 -5.5341 -5.3086 -5.3086 -5.3045 -5.3045 -5.3001 -5.3001 -5.2960 -5.2960 -4.6972 -4.6972 -4.6943 -4.6943 -4.4824 -4.4824 -4.4354 -4.4354 -4.1455 -4.1455 -4.1283 -4.1283 -2.2786 -2.2786 -2.2701 -2.2701 -0.9232 -0.9232 -0.9154 -0.9154 4.0690 4.0690 4.1078 4.1078 5.6208 5.6208 5.6327 5.6327 6.0336 6.0339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2495 ( 6999 PWs) bands (ev): -12.5196 -12.5196 -12.2940 -12.2940 -12.1650 -12.1650 -12.1010 -12.1010 -6.0926 -6.0926 -6.0113 -6.0113 -5.9285 -5.9285 -5.8274 -5.8274 -5.7960 -5.7960 -5.7496 -5.7496 -5.5682 -5.5682 -5.5460 -5.5460 -5.3323 -5.3323 -5.3217 -5.3217 -4.8907 -4.8907 -4.8738 -4.8738 -4.6961 -4.6961 -4.5325 -4.5325 -4.3176 -4.3176 -4.0835 -4.0835 -4.0570 -4.0570 -4.0264 -4.0264 -3.1257 -3.1257 -2.4368 -2.4368 -0.9854 -0.9854 -0.7645 -0.7645 4.0265 4.0265 4.7484 4.7484 5.0798 5.0798 6.1882 6.1882 6.5023 6.5023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2045 0.1246 ( 6984 PWs) bands (ev): -12.5242 -12.5242 -12.2652 -12.2652 -12.1382 -12.1382 -12.0858 -12.0858 -6.1101 -6.1101 -6.0115 -6.0115 -5.9445 -5.9445 -5.8296 -5.8296 -5.8099 -5.8099 -5.7520 -5.7520 -5.5746 -5.5746 -5.5454 -5.5454 -5.3337 -5.3337 -5.3212 -5.3212 -4.9022 -4.9022 -4.8642 -4.8642 -4.7607 -4.7607 -4.5724 -4.5724 -4.3609 -4.3609 -4.1414 -4.1414 -4.1037 -4.1037 -4.0179 -4.0179 -3.1197 -3.1197 -2.3006 -2.3006 -0.9485 -0.9485 -0.7753 -0.7753 4.0061 4.0061 4.7852 4.7852 4.9958 4.9958 5.8112 5.8112 6.3477 6.3477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2045-0.1249 ( 6982 PWs) bands (ev): -12.5272 -12.5272 -12.2570 -12.2570 -12.1365 -12.1365 -12.0928 -12.0928 -6.1085 -6.1085 -6.0116 -6.0116 -5.9425 -5.9425 -5.8331 -5.8331 -5.8087 -5.8087 -5.7510 -5.7510 -5.5720 -5.5720 -5.5468 -5.5468 -5.3304 -5.3304 -5.3237 -5.3237 -4.8929 -4.8929 -4.8632 -4.8632 -4.7484 -4.7484 -4.6027 -4.6027 -4.3577 -4.3577 -4.1473 -4.1473 -4.0994 -4.0994 -4.0175 -4.0175 -3.1490 -3.1490 -2.2644 -2.2644 -0.9279 -0.9279 -0.7945 -0.7945 4.0047 4.0047 4.7243 4.7243 5.0302 5.0302 5.9147 5.9147 6.1974 6.1974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2045 0.6236 ( 6981 PWs) bands (ev): -12.4494 -12.4494 -12.3191 -12.3191 -12.1451 -12.1451 -12.1090 -12.1090 -6.0653 -6.0653 -6.0268 -6.0268 -5.9035 -5.9035 -5.8518 -5.8518 -5.8005 -5.8005 -5.7653 -5.7653 -5.5742 -5.5742 -5.5479 -5.5479 -5.3314 -5.3314 -5.3220 -5.3220 -4.9165 -4.9165 -4.9117 -4.9117 -4.7134 -4.7134 -4.6700 -4.6700 -4.2397 -4.2397 -4.1508 -4.1508 -4.1060 -4.1060 -4.0602 -4.0602 -2.9369 -2.9369 -2.4910 -2.4910 -0.9637 -0.9637 -0.8002 -0.8002 4.2866 4.2866 4.8454 4.8454 5.2525 5.2525 5.9072 5.9072 6.1616 6.1616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2045 0.3741 ( 6980 PWs) bands (ev): -12.4401 -12.4401 -12.3340 -12.3340 -12.1456 -12.1456 -12.1028 -12.1028 -6.0656 -6.0656 -6.0283 -6.0283 -5.9065 -5.9065 -5.8503 -5.8503 -5.7964 -5.7964 -5.7687 -5.7687 -5.5760 -5.5760 -5.5467 -5.5467 -5.3316 -5.3316 -5.3229 -5.3229 -4.9340 -4.9340 -4.9076 -4.9076 -4.7365 -4.7365 -4.6244 -4.6244 -4.2480 -4.2480 -4.1480 -4.1480 -4.1102 -4.1102 -4.0538 -4.0538 -2.8584 -2.8584 -2.5803 -2.5803 -0.9321 -0.9321 -0.8302 -0.8302 4.3781 4.3781 4.6925 4.6925 5.3818 5.3818 5.7722 5.7722 6.2414 6.2414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4090 0.2493 ( 6984 PWs) bands (ev): -12.4184 -12.4184 -12.2681 -12.2681 -12.1135 -12.1135 -12.0665 -12.0665 -6.0884 -6.0884 -6.0382 -6.0382 -5.9394 -5.9394 -5.8663 -5.8663 -5.8243 -5.8243 -5.7693 -5.7693 -5.5870 -5.5870 -5.5479 -5.5479 -5.3396 -5.3396 -5.3201 -5.3201 -5.0651 -5.0651 -4.8873 -4.8873 -4.8810 -4.8810 -4.6886 -4.6886 -4.2998 -4.2998 -4.2474 -4.2474 -4.2112 -4.2112 -4.0487 -4.0487 -2.7760 -2.7760 -2.3257 -2.3257 -0.9259 -0.9259 -0.8140 -0.8140 4.2468 4.2468 4.8025 4.8025 5.0755 5.0755 5.4262 5.4262 5.9503 5.9503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4090-0.0002 ( 6974 PWs) bands (ev): -12.4609 -12.4609 -12.2321 -12.2321 -12.0969 -12.0969 -12.0732 -12.0732 -6.1028 -6.1028 -6.0333 -6.0333 -5.9501 -5.9501 -5.8594 -5.8594 -5.8328 -5.8328 -5.7631 -5.7631 -5.5849 -5.5849 -5.5474 -5.5474 -5.3384 -5.3384 -5.3191 -5.3191 -5.0308 -5.0308 -4.9214 -4.9214 -4.7618 -4.7618 -4.7061 -4.7061 -4.3556 -4.3556 -4.2729 -4.2729 -4.2183 -4.2183 -4.0481 -4.0481 -2.9417 -2.9417 -2.1652 -2.1652 -0.9093 -0.9093 -0.8252 -0.8252 4.0727 4.0727 4.9331 4.9331 5.0267 5.0267 5.3872 5.3872 5.8165 5.8165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4090 0.7483 ( 6987 PWs) bands (ev): -12.4316 -12.4316 -12.2398 -12.2398 -12.1166 -12.1166 -12.0787 -12.0787 -6.0865 -6.0865 -6.0381 -6.0381 -5.9333 -5.9333 -5.8680 -5.8680 -5.8272 -5.8272 -5.7690 -5.7690 -5.5831 -5.5831 -5.5492 -5.5492 -5.3320 -5.3320 -5.3238 -5.3238 -5.0298 -5.0298 -4.9127 -4.9127 -4.8831 -4.8831 -4.7106 -4.7106 -4.2927 -4.2927 -4.2492 -4.2492 -4.2073 -4.2073 -4.0597 -4.0597 -2.8712 -2.8712 -2.2019 -2.2019 -0.9382 -0.9382 -0.8125 -0.8125 4.2476 4.2476 4.8960 4.8960 4.9821 4.9821 5.3134 5.3134 5.9337 5.9337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4090 0.4988 ( 6969 PWs) bands (ev): -12.3501 -12.3501 -12.3230 -12.3230 -12.1134 -12.1134 -12.0836 -12.0836 -6.0656 -6.0656 -6.0510 -6.0510 -5.9109 -5.9109 -5.8854 -5.8854 -5.8097 -5.8097 -5.7825 -5.7825 -5.5861 -5.5861 -5.5496 -5.5496 -5.3355 -5.3355 -5.3213 -5.3213 -5.0546 -5.0546 -4.9828 -4.9828 -4.8169 -4.8169 -4.7832 -4.7832 -4.2620 -4.2620 -4.2159 -4.2159 -4.1372 -4.1372 -4.1082 -4.1082 -2.6153 -2.6153 -2.4574 -2.4574 -0.9153 -0.9153 -0.8355 -0.8355 4.5279 4.5279 4.7032 4.7032 5.0381 5.0381 5.2777 5.2777 6.2492 6.2494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6135 0.3739 ( 6971 PWs) bands (ev): -12.2975 -12.2975 -12.2791 -12.2791 -12.0882 -12.0882 -12.0468 -12.0468 -6.1022 -6.1022 -6.0797 -6.0797 -5.9432 -5.9432 -5.9045 -5.9045 -5.8178 -5.8178 -5.7783 -5.7783 -5.5935 -5.5935 -5.5518 -5.5518 -5.3619 -5.3619 -5.3187 -5.3187 -5.2281 -5.2281 -5.0842 -5.0842 -4.8871 -4.8871 -4.7710 -4.7710 -4.3353 -4.3353 -4.2808 -4.2808 -4.1829 -4.1829 -4.0884 -4.0884 -2.3636 -2.3636 -2.3497 -2.3497 -0.9189 -0.9189 -0.8333 -0.8333 3.9382 3.9382 4.4052 4.4052 5.3069 5.3069 5.3698 5.3698 6.1125 6.1125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6135 0.1244 ( 6971 PWs) bands (ev): -12.3510 -12.3510 -12.2418 -12.2418 -12.0717 -12.0717 -12.0466 -12.0466 -6.1041 -6.1041 -6.0724 -6.0724 -5.9531 -5.9531 -5.8979 -5.8979 -5.8319 -5.8319 -5.7760 -5.7760 -5.5920 -5.5920 -5.5525 -5.5525 -5.3531 -5.3531 -5.3197 -5.3197 -5.1860 -5.1860 -5.0743 -5.0743 -4.8233 -4.8233 -4.6847 -4.6847 -4.3976 -4.3976 -4.3363 -4.3363 -4.2415 -4.2415 -4.0986 -4.0986 -2.5751 -2.5751 -2.2148 -2.2148 -0.9075 -0.9075 -0.8543 -0.8543 3.9414 3.9414 4.5519 4.5519 5.1762 5.1762 5.4330 5.4330 6.1286 6.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6135 0.8729 ( 6973 PWs) bands (ev): -12.3620 -12.3620 -12.2221 -12.2221 -12.0729 -12.0729 -12.0542 -12.0542 -6.1023 -6.1023 -6.0736 -6.0736 -5.9500 -5.9500 -5.8979 -5.8979 -5.8333 -5.8333 -5.7770 -5.7770 -5.5902 -5.5902 -5.5522 -5.5522 -5.3476 -5.3476 -5.3162 -5.3162 -5.1774 -5.1774 -5.0913 -5.0913 -4.8203 -4.8203 -4.6917 -4.6917 -4.3982 -4.3982 -4.3394 -4.3394 -4.2328 -4.2328 -4.1068 -4.1068 -2.6425 -2.6425 -2.1268 -2.1268 -0.9206 -0.9206 -0.8538 -0.8538 3.9959 3.9959 4.4570 4.4570 5.2349 5.2349 5.3949 5.3949 6.0338 6.0338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6135 0.6234 ( 6969 PWs) bands (ev): -12.3295 -12.3295 -12.2363 -12.2363 -12.0950 -12.0950 -12.0509 -12.0509 -6.1038 -6.1038 -6.0777 -6.0777 -5.9398 -5.9398 -5.9043 -5.9043 -5.8192 -5.8192 -5.7798 -5.7798 -5.5895 -5.5895 -5.5535 -5.5535 -5.3444 -5.3444 -5.3302 -5.3302 -5.2074 -5.2074 -5.1141 -5.1141 -4.8859 -4.8859 -4.7725 -4.7725 -4.3380 -4.3380 -4.2805 -4.2805 -4.1623 -4.1623 -4.1095 -4.1095 -2.5349 -2.5349 -2.1554 -2.1554 -0.9370 -0.9370 -0.8308 -0.8308 4.0587 4.0587 4.2608 4.2608 5.1676 5.1676 5.4929 5.4929 6.1535 6.1535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8180-0.7480 ( 6953 PWs) bands (ev): -12.2847 -12.2847 -12.2529 -12.2529 -12.0715 -12.0715 -12.0367 -12.0367 -6.1181 -6.1181 -6.0962 -6.0962 -5.9476 -5.9476 -5.9154 -5.9154 -5.8199 -5.8199 -5.7814 -5.7814 -5.5938 -5.5938 -5.5536 -5.5536 -5.3679 -5.3679 -5.3065 -5.3065 -5.2879 -5.2879 -5.1367 -5.1367 -4.8887 -4.8887 -4.7115 -4.7115 -4.4000 -4.4000 -4.3271 -4.3271 -4.1828 -4.1828 -4.1276 -4.1276 -2.3763 -2.3763 -2.2144 -2.2144 -0.9372 -0.9372 -0.8415 -0.8415 3.8118 3.8118 4.1961 4.1961 5.4831 5.4831 5.5924 5.5924 5.8612 5.8612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9134 ev ! total energy = -360.18790377 Ry Harris-Foulkes estimate = -360.18790378 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -281.43869422 Ry hartree contribution = 174.70951387 Ry xc contribution = -122.36692437 Ry ewald contribution = -131.09179905 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ZnxH3Cx2.save init_run : 4.98s CPU 5.24s WALL ( 1 calls) electrons : 120.97s CPU 126.40s WALL ( 1 calls) Called by init_run: wfcinit : 4.37s CPU 4.52s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 104.30s CPU 108.55s WALL ( 10 calls) sum_band : 15.73s CPU 16.23s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 0.81s CPU 1.19s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.46s WALL ( 1428 calls) cegterg : 100.46s CPU 101.61s WALL ( 680 calls) Called by sum_band: sum_band:bec : 1.94s CPU 1.93s WALL ( 680 calls) addusdens : 0.54s CPU 0.84s WALL ( 10 calls) Called by *egterg: h_psi : 67.84s CPU 68.73s WALL ( 2940 calls) s_psi : 3.30s CPU 3.32s WALL ( 2940 calls) g_psi : 0.16s CPU 0.18s WALL ( 2192 calls) cdiaghg : 21.10s CPU 21.41s WALL ( 2872 calls) cegterg:over : 4.04s CPU 4.07s WALL ( 2192 calls) cegterg:upda : 3.25s CPU 3.30s WALL ( 2192 calls) cegterg:last : 1.17s CPU 1.11s WALL ( 680 calls) cdiaghg:chol : 1.16s CPU 1.25s WALL ( 2872 calls) cdiaghg:inve : 0.87s CPU 0.80s WALL ( 2872 calls) cdiaghg:para : 1.36s CPU 1.34s WALL ( 5744 calls) Called by h_psi: h_psi:vloc : 59.62s CPU 60.45s WALL ( 2940 calls) h_psi:vnl : 7.88s CPU 7.97s WALL ( 2940 calls) add_vuspsi : 3.76s CPU 3.83s WALL ( 2940 calls) General routines calbec : 5.46s CPU 5.51s WALL ( 3620 calls) fft : 0.20s CPU 0.18s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 64.27s CPU 65.40s WALL ( 571620 calls) interpolate : 0.08s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 23.07s CPU 23.44s WALL ( 572029 calls) PWSCF : 2m12.12s CPU 2m26.22s WALL This run was terminated on: 16:18:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=