Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:25:57 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 34 9 2170 901 136 Max 62 35 10 2175 930 141 Sum 4425 2491 705 156349 65905 10009 bravais-lattice index = 14 lattice parameter (alat) = 13.0539 a.u. unit-cell volume = 1565.6098 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 66.00 number of Kohn-Sham states= 80 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)= 13.053855 celldm(2)= 1.000000 celldm(3)= 0.710790 celldm(4)= 0.088563 celldm(5)= 0.088563 celldm(6)= -0.054335 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.054335 0.998523 0.000000 ) a(3) = ( 0.062950 0.066469 0.704870 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.054415 -0.094439 ) b(2) = ( 0.000000 1.001479 -0.094439 ) b(3) = ( 0.000000 0.000000 1.418701 ) 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 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 PseudoPot. # 3 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. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2364501), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4729002), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7093503), wk = 0.0104167 k( 5) = ( 0.0000000 0.2503699 -0.0236097), wk = 0.0208333 k( 6) = ( 0.0000000 0.2503699 0.2128404), wk = 0.0208333 k( 7) = ( 0.0000000 0.2503699 0.4492905), wk = 0.0208333 k( 8) = ( 0.0000000 0.2503699 -0.7329600), wk = 0.0208333 k( 9) = ( 0.0000000 0.2503699 -0.4965099), wk = 0.0208333 k( 10) = ( 0.0000000 0.2503699 -0.2600598), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5007397 0.0472193), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5007397 0.2836694), wk = 0.0208333 k( 13) = ( 0.0000000 -0.5007397 0.5201195), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5007397 -0.6621310), wk = 0.0104167 k( 15) = ( 0.2500000 0.0136038 -0.0236097), wk = 0.0208333 k( 16) = ( 0.2500000 0.0136038 0.2128404), wk = 0.0208333 k( 17) = ( 0.2500000 0.0136038 0.4492905), wk = 0.0208333 k( 18) = ( 0.2500000 0.0136038 -0.7329600), wk = 0.0208333 k( 19) = ( 0.2500000 0.0136038 -0.4965099), wk = 0.0208333 k( 20) = ( 0.2500000 0.0136038 -0.2600598), wk = 0.0208333 k( 21) = ( 0.2500000 0.2639737 -0.0472193), wk = 0.0208333 k( 22) = ( 0.2500000 0.2639737 0.1892308), wk = 0.0208333 k( 23) = ( 0.2500000 0.2639737 0.4256809), wk = 0.0208333 k( 24) = ( 0.2500000 0.2639737 -0.7565696), wk = 0.0208333 k( 25) = ( 0.2500000 0.2639737 -0.5201195), wk = 0.0208333 k( 26) = ( 0.2500000 0.2639737 -0.2836694), wk = 0.0208333 k( 27) = ( 0.2500000 -0.4871359 0.0236097), wk = 0.0208333 k( 28) = ( 0.2500000 -0.4871359 0.2600598), wk = 0.0208333 k( 29) = ( 0.2500000 -0.4871359 0.4965099), wk = 0.0208333 k( 30) = ( 0.2500000 -0.4871359 -0.6857407), wk = 0.0208333 k( 31) = ( 0.2500000 -0.4871359 -0.4492905), wk = 0.0208333 k( 32) = ( 0.2500000 -0.4871359 -0.2128404), wk = 0.0208333 k( 33) = ( 0.2500000 -0.2367660 -0.0000000), wk = 0.0208333 k( 34) = ( 0.2500000 -0.2367660 0.2364501), wk = 0.0208333 k( 35) = ( 0.2500000 -0.2367660 0.4729002), wk = 0.0208333 k( 36) = ( 0.2500000 -0.2367660 -0.7093503), wk = 0.0208333 k( 37) = ( 0.2500000 -0.2367660 -0.4729002), wk = 0.0208333 k( 38) = ( 0.2500000 -0.2367660 -0.2364501), wk = 0.0208333 k( 39) = ( -0.5000000 -0.0272077 0.0472193), wk = 0.0104167 k( 40) = ( -0.5000000 -0.0272077 0.2836694), wk = 0.0208333 k( 41) = ( -0.5000000 -0.0272077 0.5201195), wk = 0.0208333 k( 42) = ( -0.5000000 -0.0272077 -0.6621310), wk = 0.0104167 k( 43) = ( -0.5000000 0.2231622 0.0236097), wk = 0.0208333 k( 44) = ( -0.5000000 0.2231622 0.2600598), wk = 0.0208333 k( 45) = ( -0.5000000 0.2231622 0.4965099), wk = 0.0208333 k( 46) = ( -0.5000000 0.2231622 -0.6857407), wk = 0.0208333 k( 47) = ( -0.5000000 0.2231622 -0.4492905), wk = 0.0208333 k( 48) = ( -0.5000000 0.2231622 -0.2128404), wk = 0.0208333 k( 49) = ( -0.5000000 -0.5279474 0.0944386), wk = 0.0104167 k( 50) = ( -0.5000000 -0.5279474 0.3308887), wk = 0.0208333 k( 51) = ( -0.5000000 -0.5279474 0.5673388), wk = 0.0208333 k( 52) = ( -0.5000000 -0.5279474 -0.6149117), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0208333 k( 10) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0208333 k( 13) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 15) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0208333 k( 17) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0208333 k( 18) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0208333 k( 20) = ( 0.2500000 0.0000000 -0.1666667), wk = 0.0208333 k( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 23) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 25) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0208333 k( 26) = ( 0.2500000 0.2500000 -0.1666667), wk = 0.0208333 k( 27) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 29) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 30) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0208333 k( 31) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0208333 k( 32) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0208333 k( 33) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0208333 k( 34) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0208333 k( 35) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 36) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0208333 k( 38) = ( 0.2500000 -0.2500000 -0.1666667), wk = 0.0208333 k( 39) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0104167 k( 40) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0208333 k( 41) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 42) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 43) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 44) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0208333 k( 45) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 46) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 47) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0208333 k( 48) = ( -0.5000000 0.2500000 -0.1666667), wk = 0.0208333 k( 49) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 50) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 51) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 52) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 156349 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 65905 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 236, 80) NL pseudopotentials 0.40 Mb ( 118, 224) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2173) G-vector shells 0.02 Mb ( 2135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 236, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.55 Mb ( 224, 2, 80) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 65.99963, renormalised to 66.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 68.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 25.3 secs total energy = -234.04503577 Ry Harris-Foulkes estimate = -235.40804511 Ry estimated scf accuracy < 2.28101128 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-03, avg # of iterations = 3.5 total cpu time spent up to now is 42.8 secs total energy = -234.28267984 Ry Harris-Foulkes estimate = -234.86862899 Ry estimated scf accuracy < 1.00378665 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 3.6 total cpu time spent up to now is 58.9 secs total energy = -234.53601334 Ry Harris-Foulkes estimate = -234.68395470 Ry estimated scf accuracy < 0.31762906 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 3.0 total cpu time spent up to now is 73.5 secs total energy = -234.60244442 Ry Harris-Foulkes estimate = -234.61007079 Ry estimated scf accuracy < 0.01522784 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-05, avg # of iterations = 4.2 total cpu time spent up to now is 90.7 secs total energy = -234.60605317 Ry Harris-Foulkes estimate = -234.60695040 Ry estimated scf accuracy < 0.00179868 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-06, avg # of iterations = 3.6 total cpu time spent up to now is 107.0 secs total energy = -234.60649165 Ry Harris-Foulkes estimate = -234.60652657 Ry estimated scf accuracy < 0.00010359 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 119.8 secs total energy = -234.60651013 Ry Harris-Foulkes estimate = -234.60651166 Ry estimated scf accuracy < 0.00000401 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 136.0 secs total energy = -234.60651158 Ry Harris-Foulkes estimate = -234.60651191 Ry estimated scf accuracy < 0.00000081 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 149.3 secs total energy = -234.60651174 Ry Harris-Foulkes estimate = -234.60651174 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-11, avg # of iterations = 2.1 total cpu time spent up to now is 164.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8221 PWs) bands (ev): -21.6314 -21.6314 -21.1903 -21.1903 -18.5518 -18.5518 -18.2230 -18.2230 -14.8634 -14.8634 -13.6133 -13.6133 -12.9221 -12.9221 -12.2417 -12.2417 -11.2894 -11.2894 -11.1564 -11.1564 -10.6795 -10.6795 -10.2324 -10.2324 -10.1408 -10.1408 -8.3506 -8.3506 -7.8853 -7.8853 -7.7797 -7.7797 -6.4454 -6.4454 -5.9953 -5.9953 -5.9635 -5.9635 -5.6342 -5.6342 -5.4731 -5.4731 -5.4456 -5.4456 -5.4065 -5.4065 -2.9236 -2.9236 -2.5143 -2.5143 -1.3609 -1.3609 0.0278 0.0278 0.3499 0.3499 0.5353 0.5353 0.5434 0.5434 0.6530 0.6530 0.6670 0.6670 0.6946 0.6946 3.4637 3.4637 5.4352 5.4352 5.5737 5.5737 6.3453 6.3453 6.7363 6.7363 8.0626 8.0626 8.1306 8.1306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2365 ( 8236 PWs) bands (ev): -21.6262 -21.6262 -21.1858 -21.1858 -18.5625 -18.5625 -18.2323 -18.2323 -14.8588 -14.8588 -13.6087 -13.6087 -12.9194 -12.9194 -12.2349 -12.2349 -11.2631 -11.2631 -11.1359 -11.1359 -10.7108 -10.7108 -10.2430 -10.2430 -10.1686 -10.1686 -8.3528 -8.3528 -7.8839 -7.8839 -7.7755 -7.7755 -6.4848 -6.4848 -5.9993 -5.9993 -5.9617 -5.9617 -5.6782 -5.6782 -5.4601 -5.4601 -5.4427 -5.4427 -5.3873 -5.3873 -2.8421 -2.8421 -2.4383 -2.4383 -1.4389 -1.4389 -0.0152 -0.0152 0.3504 0.3504 0.4735 0.4735 0.5104 0.5104 0.6014 0.6014 0.7088 0.7088 0.7647 0.7647 3.3777 3.3777 5.5263 5.5263 5.6786 5.6786 6.5788 6.5788 6.6988 6.6988 8.1855 8.1855 8.2424 8.2424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.4729 ( 8240 PWs) bands (ev): -21.6158 -21.6158 -21.1767 -21.1767 -18.5839 -18.5839 -18.2510 -18.2510 -14.8496 -14.8496 -13.5994 -13.5994 -12.9133 -12.9133 -12.2212 -12.2212 -11.2118 -11.2118 -11.0741 -11.0741 -10.7946 -10.7946 -10.2642 -10.2642 -10.2229 -10.2229 -8.3577 -8.3577 -7.8822 -7.8822 -7.7669 -7.7669 -6.5577 -6.5577 -5.9985 -5.9985 -5.9651 -5.9651 -5.7583 -5.7583 -5.4767 -5.4767 -5.3854 -5.3854 -5.3613 -5.3613 -2.6865 -2.6865 -2.2906 -2.2906 -1.5813 -1.5813 -0.0928 -0.0928 0.3130 0.3130 0.3871 0.3871 0.4220 0.4220 0.6033 0.6033 0.7802 0.7802 0.8371 0.8371 3.2038 3.2038 5.7130 5.7130 5.8993 5.8993 6.6334 6.6334 7.1274 7.1274 8.3320 8.3320 8.4398 8.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.7094 ( 8278 PWs) bands (ev): -21.6105 -21.6105 -21.1722 -21.1722 -18.5947 -18.5947 -18.2604 -18.2604 -14.8450 -14.8450 -13.5948 -13.5948 -12.9100 -12.9100 -12.2143 -12.2143 -11.1885 -11.1885 -11.0111 -11.0111 -10.8672 -10.8672 -10.2749 -10.2749 -10.2494 -10.2494 -8.3605 -8.3605 -7.8820 -7.8820 -7.7626 -7.7626 -6.5915 -6.5915 -5.9928 -5.9928 -5.9714 -5.9714 -5.7950 -5.7950 -5.4834 -5.4834 -5.3576 -5.3576 -5.3504 -5.3504 -2.6125 -2.6125 -2.2187 -2.2187 -1.6473 -1.6473 -0.1285 -0.1285 0.2849 0.2849 0.3475 0.3475 0.3798 0.3798 0.6265 0.6265 0.8124 0.8124 0.8617 0.8617 3.1147 3.1147 5.8090 5.8090 6.0165 6.0165 6.6032 6.6032 7.4941 7.4941 8.3001 8.3001 8.6627 8.6627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2504-0.0236 ( 8231 PWs) bands (ev): -21.6288 -21.6288 -21.1933 -21.1933 -18.5565 -18.5565 -18.2179 -18.2179 -14.8617 -14.8617 -13.6149 -13.6149 -12.9200 -12.9200 -12.2588 -12.2588 -11.2654 -11.2654 -11.1110 -11.1110 -10.7179 -10.7179 -10.2321 -10.2321 -10.1631 -10.1631 -8.3505 -8.3505 -7.8806 -7.8806 -7.8092 -7.8092 -6.4597 -6.4597 -5.9850 -5.9850 -5.9364 -5.9364 -5.6098 -5.6098 -5.4725 -5.4725 -5.4423 -5.4423 -5.3927 -5.3927 -2.8850 -2.8850 -2.5582 -2.5582 -1.4050 -1.4050 -0.0056 -0.0056 0.3748 0.3748 0.4980 0.4980 0.5246 0.5246 0.6356 0.6356 0.6762 0.6762 0.7447 0.7447 3.4640 3.4640 5.3984 5.3984 5.5427 5.5427 6.6209 6.6209 6.6946 6.6946 7.8607 7.8607 8.0064 8.0064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2504 0.2128 ( 8254 PWs) bands (ev): -21.6237 -21.6237 -21.1888 -21.1888 -18.5672 -18.5672 -18.2273 -18.2273 -14.8571 -14.8571 -13.6097 -13.6097 -12.9164 -12.9164 -12.2525 -12.2525 -11.2312 -11.2312 -11.0824 -11.0824 -10.7715 -10.7715 -10.2464 -10.2464 -10.1837 -10.1837 -8.3537 -8.3537 -7.8780 -7.8780 -7.8072 -7.8072 -6.5061 -6.5061 -5.9855 -5.9855 -5.9328 -5.9328 -5.6557 -5.6557 -5.4844 -5.4844 -5.4046 -5.4046 -5.3751 -5.3751 -2.8021 -2.8021 -2.4855 -2.4855 -1.4209 -1.4209 -0.0412 -0.0412 0.3595 0.3595 0.4458 0.4458 0.4855 0.4855 0.6138 0.6138 0.6254 0.6254 0.7776 0.7776 3.4338 3.4338 5.4974 5.4974 5.6470 5.6470 6.6419 6.6419 6.6871 6.6871 7.9623 7.9623 8.3218 8.3218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2504 0.4493 ( 8258 PWs) bands (ev): -21.6133 -21.6133 -21.1797 -21.1797 -18.5883 -18.5883 -18.2462 -18.2462 -14.8472 -14.8472 -13.5998 -13.5998 -12.9136 -12.9136 -12.2363 -12.2363 -11.2043 -11.2043 -11.0244 -11.0244 -10.8398 -10.8398 -10.2635 -10.2635 -10.2136 -10.2136 -8.3563 -8.3563 -7.8797 -7.8797 -7.8023 -7.8023 -6.5842 -6.5842 -5.9810 -5.9810 -5.9472 -5.9472 -5.7331 -5.7331 -5.5015 -5.5015 -5.3748 -5.3748 -5.3493 -5.3493 -2.6456 -2.6456 -2.3386 -2.3386 -1.5209 -1.5209 -0.1366 -0.1366 0.3369 0.3369 0.3746 0.3746 0.4527 0.4527 0.6014 0.6014 0.6938 0.6938 0.7948 0.7948 3.2882 3.2882 5.7060 5.7060 5.8652 5.8652 6.6029 6.6029 7.1095 7.1095 8.1671 8.1671 8.5819 8.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2504-0.7330 ( 8258 PWs) bands (ev): -21.6081 -21.6081 -21.1751 -21.1751 -18.5986 -18.5986 -18.2558 -18.2558 -14.8419 -14.8419 -13.5951 -13.5951 -12.9143 -12.9143 -12.2269 -12.2269 -11.2020 -11.2020 -11.0376 -11.0376 -10.8208 -10.8208 -10.2702 -10.2702 -10.2194 -10.2194 -8.3566 -8.3566 -7.8839 -7.8839 -7.7983 -7.7983 -6.6166 -6.6166 -5.9871 -5.9871 -5.9557 -5.9557 -5.7664 -5.7664 -5.5113 -5.5113 -5.3716 -5.3716 -5.3447 -5.3447 -2.5713 -2.5713 -2.2643 -2.2643 -1.6007 -1.6007 -0.1744 -0.1744 0.3185 0.3185 0.3611 0.3611 0.4365 0.4365 0.6118 0.6118 0.7350 0.7350 0.8606 0.8606 3.1765 3.1765 5.8130 5.8130 5.9786 5.9786 6.6076 6.6076 7.6131 7.6131 8.2480 8.2480 8.5072 8.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2504-0.4965 ( 8252 PWs) bands (ev): -21.6133 -21.6133 -21.1796 -21.1796 -18.5878 -18.5878 -18.2464 -18.2464 -14.8465 -14.8465 -13.6004 -13.6004 -12.9187 -12.9187 -12.2336 -12.2336 -11.2327 -11.2327 -11.0801 -11.0801 -10.7557 -10.7557 -10.2613 -10.2613 -10.1932 -10.1932 -8.3540 -8.3540 -7.8854 -7.8854 -7.7998 -7.7998 -6.5757 -6.5757 -5.9880 -5.9880 -5.9595 -5.9595 -5.7281 -5.7281 -5.5046 -5.5046 -5.3997 -5.3997 -5.3639 -5.3639 -2.6459 -2.6459 -2.3327 -2.3327 -1.5865 -1.5865 -0.1407 -0.1407 0.3430 0.3430 0.4192 0.4192 0.4631 0.4631 0.6027 0.6027 0.7373 0.7373 0.8892 0.8892 3.2147 3.2147 5.7111 5.7111 5.8659 5.8659 6.6371 6.6371 7.5165 7.5165 8.1518 8.1518 8.2408 8.2408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2504-0.2601 ( 8238 PWs) bands (ev): -21.6237 -21.6237 -21.1887 -21.1887 -18.5667 -18.5667 -18.2275 -18.2275 -14.8565 -14.8565 -13.6103 -13.6103 -12.9216 -12.9216 -12.2493 -12.2493 -11.2673 -11.2673 -11.1041 -11.1041 -10.7145 -10.7145 -10.2398 -10.2398 -10.1672 -10.1672 -8.3505 -8.3505 -7.8838 -7.8838 -7.8057 -7.8057 -6.4972 -6.4972 -5.9783 -5.9783 -5.9577 -5.9577 -5.6493 -5.6493 -5.4831 -5.4831 -5.4401 -5.4401 -5.3861 -5.3861 -2.8032 -2.8032 -2.4794 -2.4794 -1.4905 -1.4905 -0.0689 -0.0689 0.3847 0.3847 0.4822 0.4822 0.5201 0.5201 0.6159 0.6159 0.7241 0.7241 0.8065 0.8065 3.3559 3.3559 5.5055 5.5055 5.6484 5.6484 6.6831 6.6831 6.9669 6.9669 7.9325 7.9325 8.0229 8.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5007 0.0472 ( 8222 PWs) bands (ev): -21.6262 -21.6262 -21.1963 -21.1963 -18.5610 -18.5610 -18.2130 -18.2130 -14.8601 -14.8601 -13.6162 -13.6162 -12.9181 -12.9181 -12.2760 -12.2760 -11.2292 -11.2292 -11.0715 -11.0715 -10.7610 -10.7610 -10.2377 -10.2377 -10.1807 -10.1807 -8.3511 -8.3511 -7.8736 -7.8736 -7.8396 -7.8396 -6.4750 -6.4750 -5.9719 -5.9719 -5.8975 -5.8975 -5.6122 -5.6122 -5.4870 -5.4870 -5.4208 -5.4208 -5.3691 -5.3691 -2.8269 -2.8269 -2.6218 -2.6218 -1.4505 -1.4505 -0.0334 -0.0334 0.4101 0.4101 0.4665 0.4665 0.5244 0.5244 0.5911 0.5911 0.7326 0.7326 0.7346 0.7346 3.4675 3.4675 5.3530 5.3530 5.5196 5.5196 6.6636 6.6636 7.2160 7.2160 7.4112 7.4112 7.7079 7.7079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5007 0.2837 ( 8243 PWs) bands (ev): -21.6211 -21.6211 -21.1918 -21.1918 -18.5713 -18.5713 -18.2226 -18.2226 -14.8548 -14.8548 -13.6111 -13.6111 -12.9188 -12.9188 -12.2665 -12.2665 -11.2319 -11.2319 -11.0545 -11.0545 -10.7729 -10.7729 -10.2417 -10.2417 -10.1864 -10.1864 -8.3508 -8.3508 -7.8761 -7.8761 -7.8389 -7.8389 -6.5192 -6.5192 -5.9691 -5.9691 -5.9103 -5.9103 -5.6518 -5.6518 -5.4967 -5.4967 -5.4117 -5.4117 -5.3637 -5.3637 -2.7420 -2.7420 -2.5481 -2.5481 -1.4767 -1.4767 -0.0774 -0.0774 0.3957 0.3957 0.4523 0.4523 0.5346 0.5346 0.5727 0.5727 0.6166 0.6166 0.8464 0.8464 3.4126 3.4126 5.4663 5.4663 5.6274 5.6274 6.6323 6.6323 7.2145 7.2145 7.7452 7.7452 7.8303 7.8303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5007 0.5201 ( 8244 PWs) bands (ev): -21.6108 -21.6108 -21.1826 -21.1826 -18.5920 -18.5920 -18.2417 -18.2417 -14.8441 -14.8441 -13.6007 -13.6007 -12.9191 -12.9191 -12.2481 -12.2481 -11.2274 -11.2274 -11.0383 -11.0383 -10.7912 -10.7912 -10.2554 -10.2554 -10.1890 -10.1890 -8.3522 -8.3522 -7.8819 -7.8819 -7.8359 -7.8359 -6.6018 -6.6018 -5.9642 -5.9642 -5.9350 -5.9350 -5.7256 -5.7256 -5.5202 -5.5202 -5.3926 -5.3926 -5.3487 -5.3487 -2.5791 -2.5791 -2.4066 -2.4066 -1.5269 -1.5269 -0.1818 -0.1818 0.3664 0.3664 0.4094 0.4094 0.5450 0.5450 0.5630 0.5630 0.6272 0.6272 0.8549 0.8549 3.2974 3.2974 5.6890 5.6890 5.8509 5.8509 6.6035 6.6035 7.4762 7.4762 8.0624 8.0624 8.2898 8.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5007-0.6621 ( 8254 PWs) bands (ev): -21.6056 -21.6056 -21.1780 -21.1780 -18.6024 -18.6024 -18.2513 -18.2513 -14.8388 -14.8388 -13.5954 -13.5954 -12.9187 -12.9187 -12.2394 -12.2394 -11.2201 -11.2201 -11.0403 -11.0403 -10.7967 -10.7967 -10.2637 -10.2637 -10.1874 -10.1874 -8.3541 -8.3541 -7.8853 -7.8853 -7.8337 -7.8337 -6.6406 -6.6406 -5.9617 -5.9617 -5.9475 -5.9475 -5.7600 -5.7600 -5.5324 -5.5324 -5.3827 -5.3827 -5.3406 -5.3406 -2.5013 -2.5013 -2.3384 -2.3384 -1.5508 -1.5508 -0.2360 -0.2360 0.3585 0.3585 0.3690 0.3690 0.5421 0.5421 0.5745 0.5745 0.7146 0.7146 0.7900 0.7900 3.2363 3.2363 5.7977 5.7977 5.9671 5.9671 6.6042 6.6042 7.8883 7.8883 8.0579 8.0579 8.2186 8.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.0136-0.0236 ( 8231 PWs) bands (ev): -21.6288 -21.6288 -21.1933 -21.1933 -18.5565 -18.5565 -18.2179 -18.2179 -14.8617 -14.8617 -13.6149 -13.6149 -12.9200 -12.9200 -12.2588 -12.2588 -11.2654 -11.2654 -11.1110 -11.1110 -10.7179 -10.7179 -10.2321 -10.2321 -10.1631 -10.1631 -8.3505 -8.3505 -7.8806 -7.8806 -7.8092 -7.8092 -6.4597 -6.4597 -5.9850 -5.9850 -5.9364 -5.9364 -5.6098 -5.6098 -5.4725 -5.4725 -5.4423 -5.4423 -5.3927 -5.3927 -2.8850 -2.8850 -2.5582 -2.5582 -1.4050 -1.4050 -0.0056 -0.0056 0.3748 0.3748 0.4980 0.4980 0.5246 0.5246 0.6356 0.6356 0.6762 0.6762 0.7447 0.7447 3.4640 3.4640 5.3984 5.3984 5.5427 5.5427 6.6209 6.6209 6.6946 6.6946 7.8607 7.8607 8.0064 8.0064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.0136 0.2128 ( 8254 PWs) bands (ev): -21.6237 -21.6237 -21.1888 -21.1888 -18.5672 -18.5672 -18.2273 -18.2273 -14.8571 -14.8571 -13.6097 -13.6097 -12.9164 -12.9164 -12.2525 -12.2525 -11.2312 -11.2312 -11.0824 -11.0824 -10.7715 -10.7715 -10.2464 -10.2464 -10.1837 -10.1837 -8.3537 -8.3537 -7.8780 -7.8780 -7.8072 -7.8072 -6.5061 -6.5061 -5.9855 -5.9855 -5.9328 -5.9328 -5.6557 -5.6557 -5.4844 -5.4844 -5.4046 -5.4046 -5.3751 -5.3751 -2.8021 -2.8021 -2.4855 -2.4855 -1.4209 -1.4209 -0.0412 -0.0412 0.3595 0.3595 0.4458 0.4458 0.4855 0.4855 0.6138 0.6138 0.6254 0.6254 0.7776 0.7776 3.4338 3.4338 5.4974 5.4974 5.6470 5.6470 6.6419 6.6419 6.6871 6.6871 7.9623 7.9623 8.3218 8.3218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.0136 0.4493 ( 8258 PWs) bands (ev): -21.6133 -21.6133 -21.1797 -21.1797 -18.5883 -18.5883 -18.2462 -18.2462 -14.8472 -14.8472 -13.5998 -13.5998 -12.9136 -12.9136 -12.2363 -12.2363 -11.2043 -11.2043 -11.0244 -11.0244 -10.8398 -10.8398 -10.2635 -10.2635 -10.2136 -10.2136 -8.3563 -8.3563 -7.8797 -7.8797 -7.8023 -7.8023 -6.5842 -6.5842 -5.9810 -5.9810 -5.9472 -5.9472 -5.7331 -5.7331 -5.5015 -5.5015 -5.3748 -5.3748 -5.3493 -5.3493 -2.6456 -2.6456 -2.3386 -2.3386 -1.5209 -1.5209 -0.1366 -0.1366 0.3369 0.3369 0.3746 0.3746 0.4527 0.4527 0.6014 0.6014 0.6938 0.6938 0.7948 0.7948 3.2882 3.2882 5.7060 5.7060 5.8652 5.8652 6.6029 6.6029 7.1095 7.1095 8.1671 8.1671 8.5819 8.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.0136-0.7330 ( 8258 PWs) bands (ev): -21.6081 -21.6081 -21.1751 -21.1751 -18.5986 -18.5986 -18.2558 -18.2558 -14.8419 -14.8419 -13.5951 -13.5951 -12.9143 -12.9143 -12.2269 -12.2269 -11.2020 -11.2020 -11.0376 -11.0376 -10.8208 -10.8208 -10.2702 -10.2702 -10.2194 -10.2194 -8.3566 -8.3566 -7.8839 -7.8839 -7.7983 -7.7983 -6.6166 -6.6166 -5.9871 -5.9871 -5.9557 -5.9557 -5.7664 -5.7664 -5.5113 -5.5113 -5.3716 -5.3716 -5.3447 -5.3447 -2.5713 -2.5713 -2.2643 -2.2643 -1.6007 -1.6007 -0.1744 -0.1744 0.3185 0.3185 0.3611 0.3611 0.4365 0.4365 0.6118 0.6118 0.7350 0.7350 0.8606 0.8606 3.1765 3.1765 5.8130 5.8130 5.9786 5.9786 6.6076 6.6076 7.6131 7.6131 8.2480 8.2480 8.5072 8.5072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.0136-0.4965 ( 8252 PWs) bands (ev): -21.6133 -21.6133 -21.1796 -21.1796 -18.5878 -18.5878 -18.2464 -18.2464 -14.8465 -14.8465 -13.6004 -13.6004 -12.9187 -12.9187 -12.2336 -12.2336 -11.2327 -11.2327 -11.0801 -11.0801 -10.7557 -10.7557 -10.2613 -10.2613 -10.1932 -10.1932 -8.3540 -8.3540 -7.8854 -7.8854 -7.7998 -7.7998 -6.5757 -6.5757 -5.9880 -5.9880 -5.9595 -5.9595 -5.7281 -5.7281 -5.5046 -5.5046 -5.3997 -5.3997 -5.3639 -5.3639 -2.6459 -2.6459 -2.3327 -2.3327 -1.5865 -1.5865 -0.1407 -0.1407 0.3430 0.3430 0.4192 0.4192 0.4631 0.4631 0.6027 0.6027 0.7373 0.7373 0.8892 0.8892 3.2147 3.2147 5.7111 5.7111 5.8659 5.8659 6.6371 6.6371 7.5165 7.5165 8.1518 8.1518 8.2408 8.2408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.0136-0.2601 ( 8238 PWs) bands (ev): -21.6237 -21.6237 -21.1887 -21.1887 -18.5667 -18.5667 -18.2275 -18.2275 -14.8565 -14.8565 -13.6103 -13.6103 -12.9216 -12.9216 -12.2493 -12.2493 -11.2673 -11.2673 -11.1041 -11.1041 -10.7145 -10.7145 -10.2398 -10.2398 -10.1672 -10.1672 -8.3505 -8.3505 -7.8838 -7.8838 -7.8057 -7.8057 -6.4972 -6.4972 -5.9783 -5.9783 -5.9577 -5.9577 -5.6493 -5.6493 -5.4831 -5.4831 -5.4401 -5.4401 -5.3861 -5.3861 -2.8032 -2.8032 -2.4794 -2.4794 -1.4905 -1.4905 -0.0689 -0.0689 0.3847 0.3847 0.4822 0.4822 0.5201 0.5201 0.6159 0.6159 0.7241 0.7241 0.8065 0.8065 3.3559 3.3559 5.5055 5.5055 5.6484 5.6484 6.6831 6.6831 6.9669 6.9669 7.9325 7.9325 8.0229 8.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2640-0.0472 ( 8240 PWs) bands (ev): -21.6263 -21.6263 -21.1961 -21.1961 -18.5611 -18.5611 -18.2129 -18.2129 -14.8669 -14.8669 -13.6012 -13.6012 -12.9185 -12.9185 -12.2646 -12.2646 -11.2574 -11.2574 -11.0923 -11.0923 -10.7410 -10.7410 -10.2309 -10.2309 -10.1966 -10.1966 -8.3497 -8.3497 -7.8762 -7.8762 -7.7808 -7.7808 -6.4764 -6.4764 -6.0028 -6.0028 -5.9556 -5.9556 -5.5981 -5.5981 -5.4340 -5.4340 -5.4272 -5.4272 -5.3811 -5.3811 -2.8354 -2.8354 -2.6133 -2.6133 -1.4526 -1.4526 -0.0491 -0.0491 0.4122 0.4122 0.4330 0.4330 0.5110 0.5110 0.6206 0.6206 0.7525 0.7525 0.7687 0.7687 3.4436 3.4436 5.3091 5.3091 5.5765 5.5765 6.6561 6.6561 6.8694 6.8694 7.7193 7.7193 7.9953 7.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2640 0.1892 ( 8267 PWs) bands (ev): -21.6212 -21.6212 -21.1916 -21.1916 -18.5719 -18.5719 -18.2222 -18.2222 -14.8620 -14.8620 -13.5963 -13.5963 -12.9141 -12.9141 -12.2593 -12.2593 -11.2090 -11.2090 -11.0472 -11.0472 -10.8265 -10.8265 -10.2424 -10.2424 -10.2226 -10.2226 -8.3527 -8.3527 -7.8716 -7.8716 -7.7792 -7.7792 -6.5304 -6.5304 -6.0000 -6.0000 -5.9553 -5.9553 -5.6441 -5.6441 -5.4333 -5.4333 -5.3905 -5.3905 -5.3645 -5.3645 -2.7506 -2.7506 -2.5438 -2.5438 -1.4176 -1.4176 -0.0391 -0.0391 0.3535 0.3535 0.4127 0.4127 0.4945 0.4945 0.5872 0.5872 0.6520 0.6520 0.7045 0.7045 3.4740 3.4740 5.4262 5.4262 5.6610 5.6610 6.5955 6.5955 6.7582 6.7582 7.9380 7.9380 8.2215 8.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2640 0.4257 ( 8277 PWs) bands (ev): -21.6109 -21.6109 -21.1825 -21.1825 -18.5927 -18.5927 -18.2413 -18.2413 -14.8508 -14.8508 -13.5875 -13.5875 -12.9147 -12.9147 -12.2432 -12.2432 -11.1780 -11.1780 -11.0499 -11.0499 -10.8340 -10.8340 -10.2618 -10.2618 -10.2387 -10.2387 -8.3539 -8.3539 -7.8766 -7.8766 -7.7706 -7.7706 -6.6130 -6.6130 -6.0090 -6.0090 -5.9696 -5.9696 -5.7198 -5.7198 -5.4526 -5.4526 -5.3716 -5.3716 -5.3496 -5.3496 -2.5908 -2.5908 -2.3998 -2.3998 -1.4832 -1.4832 -0.0776 -0.0776 0.3205 0.3205 0.3764 0.3764 0.4730 0.4730 0.5174 0.5174 0.6694 0.6694 0.7343 0.7343 3.3690 3.3690 5.6863 5.6863 5.8390 5.8390 6.5956 6.5956 6.9799 6.9799 8.1617 8.1618 8.5581 8.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2640-0.7566 ( 8262 PWs) bands (ev): -21.6057 -21.6057 -21.1779 -21.1779 -18.6025 -18.6025 -18.2511 -18.2511 -14.8444 -14.8444 -13.5836 -13.5836 -12.9192 -12.9192 -12.2324 -12.2324 -11.2355 -11.2355 -11.0543 -11.0543 -10.7594 -10.7594 -10.2698 -10.2698 -10.2294 -10.2294 -8.3521 -8.3521 -7.8851 -7.8851 -7.7645 -7.7645 -6.6422 -6.6422 -6.0351 -6.0351 -5.9709 -5.9709 -5.7527 -5.7527 -5.4654 -5.4654 -5.3944 -5.3944 -5.3498 -5.3498 -2.5155 -2.5155 -2.3253 -2.3253 -1.5791 -1.5791 -0.1237 -0.1237 0.3479 0.3479 0.3786 0.3786 0.4568 0.4568 0.5286 0.5286 0.7433 0.7433 0.8108 0.8108 3.2343 3.2343 5.8251 5.8251 5.9340 5.9340 6.6256 6.6256 7.4415 7.4415 8.2960 8.2960 8.4215 8.4216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2640-0.5201 ( 8244 PWs) bands (ev): -21.6110 -21.6110 -21.1824 -21.1824 -18.5917 -18.5917 -18.2418 -18.2418 -14.8494 -14.8494 -13.5885 -13.5885 -12.9243 -12.9243 -12.2379 -12.2379 -11.2876 -11.2876 -11.0664 -11.0664 -10.7066 -10.7066 -10.2582 -10.2582 -10.1986 -10.1986 -8.3501 -8.3501 -7.8879 -7.8879 -7.7668 -7.7668 -6.5935 -6.5935 -6.0324 -6.0324 -5.9774 -5.9774 -5.7137 -5.7137 -5.4624 -5.4624 -5.4356 -5.4356 -5.3639 -5.3639 -2.5913 -2.5913 -2.3902 -2.3902 -1.6116 -1.6116 -0.1258 -0.1258 0.3877 0.3877 0.4334 0.4334 0.4685 0.4685 0.5463 0.5463 0.8105 0.8105 0.8873 0.8873 3.2142 3.2142 5.6949 5.6949 5.8538 5.8538 6.6411 6.6411 7.6974 7.6974 8.0606 8.0606 8.2911 8.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2640-0.2837 ( 8217 PWs) bands (ev): -21.6212 -21.6212 -21.1916 -21.1916 -18.5709 -18.5709 -18.2226 -18.2226 -14.8606 -14.8606 -13.5973 -13.5973 -12.9242 -12.9242 -12.2540 -12.2540 -11.2887 -11.2887 -11.0959 -11.0959 -10.6963 -10.6963 -10.2387 -10.2387 -10.1822 -10.1822 -8.3488 -8.3488 -7.8838 -7.8838 -7.7745 -7.7745 -6.5105 -6.5105 -6.0043 -6.0043 -5.9813 -5.9813 -5.6348 -5.6348 -5.4558 -5.4558 -5.4450 -5.4450 -5.3798 -5.3798 -2.7518 -2.7518 -2.5338 -2.5338 -1.5498 -1.5498 -0.0889 -0.0889 0.4082 0.4082 0.4536 0.4536 0.5117 0.5117 0.5772 0.5772 0.8215 0.8215 0.8793 0.8793 3.3185 3.3185 5.4401 5.4401 5.6731 5.6731 6.6716 6.6716 7.2765 7.2765 7.7579 7.7579 8.0134 8.0134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4871 0.0236 ( 8231 PWs) bands (ev): -21.6237 -21.6237 -21.1991 -21.1991 -18.5658 -18.5658 -18.2078 -18.2078 -14.8654 -14.8654 -13.6028 -13.6028 -12.9163 -12.9163 -12.2809 -12.2809 -11.2122 -11.2122 -11.0542 -11.0542 -10.7929 -10.7929 -10.2364 -10.2364 -10.2150 -10.2150 -8.3487 -8.3487 -7.8689 -7.8689 -7.8130 -7.8130 -6.4923 -6.4923 -5.9852 -5.9852 -5.9268 -5.9268 -5.5932 -5.5932 -5.4270 -5.4270 -5.4111 -5.4111 -5.3702 -5.3702 -2.7989 -2.7989 -2.6508 -2.6508 -1.5031 -1.5031 -0.0750 -0.0750 0.3403 0.3403 0.4053 0.4053 0.5383 0.5383 0.6079 0.6079 0.7536 0.7536 0.8551 0.8551 3.4749 3.4749 5.2420 5.2420 5.5659 5.5659 6.6317 6.6317 7.2741 7.2741 7.5437 7.5437 7.6915 7.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4871 0.2601 ( 8251 PWs) bands (ev): -21.6186 -21.6186 -21.1946 -21.1946 -18.5762 -18.5762 -18.2173 -18.2173 -14.8598 -14.8598 -13.5980 -13.5980 -12.9161 -12.9161 -12.2729 -12.2729 -11.1900 -11.1900 -11.0467 -11.0467 -10.8200 -10.8200 -10.2397 -10.2397 -10.2246 -10.2246 -8.3494 -8.3494 -7.8692 -7.8692 -7.8118 -7.8118 -6.5444 -6.5444 -5.9853 -5.9853 -5.9356 -5.9356 -5.6342 -5.6342 -5.4297 -5.4297 -5.3959 -5.3959 -5.3671 -5.3671 -2.7157 -2.7157 -2.5757 -2.5757 -1.4830 -1.4830 -0.0850 -0.0850 0.3191 0.3191 0.4203 0.4203 0.5161 0.5161 0.6269 0.6269 0.7021 0.7021 0.7404 0.7404 3.4718 3.4718 5.3775 5.3775 5.6538 5.6538 6.5818 6.5818 7.2521 7.2521 7.6751 7.6751 7.8423 7.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4871 0.4965 ( 8258 PWs) bands (ev): -21.6084 -21.6084 -21.1854 -21.1854 -18.5965 -18.5965 -18.2367 -18.2367 -14.8478 -14.8478 -13.5886 -13.5886 -12.9195 -12.9195 -12.2550 -12.2550 -11.2135 -11.2135 -11.0482 -11.0482 -10.7871 -10.7871 -10.2564 -10.2564 -10.2132 -10.2132 -8.3505 -8.3505 -7.8788 -7.8788 -7.8046 -7.8046 -6.6322 -6.6322 -5.9986 -5.9986 -5.9561 -5.9561 -5.7053 -5.7053 -5.4563 -5.4563 -5.3932 -5.3932 -5.3569 -5.3569 -2.5547 -2.5547 -2.4276 -2.4276 -1.5044 -1.5044 -0.1302 -0.1302 0.3222 0.3222 0.3996 0.3996 0.4910 0.4910 0.6176 0.6176 0.6456 0.6456 0.7351 0.7351 3.3893 3.3893 5.6695 5.6695 5.8373 5.8373 6.5709 6.5709 7.2946 7.2946 8.0055 8.0055 8.2060 8.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4871-0.6857 ( 8255 PWs) bands (ev): -21.6033 -21.6033 -21.1807 -21.1807 -18.6065 -18.6065 -18.2466 -18.2466 -14.8414 -14.8414 -13.5841 -13.5841 -12.9229 -12.9229 -12.2446 -12.2446 -11.2757 -11.2757 -11.0173 -11.0173 -10.7514 -10.7514 -10.2653 -10.2653 -10.1973 -10.1973 -8.3500 -8.3500 -7.8868 -7.8868 -7.8010 -7.8010 -6.6684 -6.6684 -6.0151 -6.0151 -5.9640 -5.9640 -5.7374 -5.7374 -5.4707 -5.4707 -5.4091 -5.4091 -5.3544 -5.3544 -2.4765 -2.4765 -2.3550 -2.3550 -1.5467 -1.5467 -0.1791 -0.1791 0.3551 0.3551 0.3904 0.3904 0.4994 0.4994 0.6141 0.6141 0.6744 0.6744 0.7528 0.7528 3.3060 3.3060 5.8202 5.8202 5.9419 5.9419 6.5810 6.5810 7.5757 7.5757 8.0618 8.0618 8.3325 8.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4871-0.4493 ( 8268 PWs) bands (ev): -21.6084 -21.6084 -21.1854 -21.1854 -18.5960 -18.5960 -18.2370 -18.2370 -14.8471 -14.8471 -13.5890 -13.5890 -12.9243 -12.9243 -12.2526 -12.2526 -11.2839 -11.2839 -11.0284 -11.0284 -10.7346 -10.7346 -10.2559 -10.2559 -10.1930 -10.1930 -8.3492 -8.3492 -7.8851 -7.8851 -7.8029 -7.8029 -6.6214 -6.6214 -6.0028 -6.0028 -5.9679 -5.9679 -5.7016 -5.7016 -5.4631 -5.4631 -5.4255 -5.4255 -5.3619 -5.3619 -2.5517 -2.5517 -2.4263 -2.4263 -1.5686 -1.5686 -0.1726 -0.1726 0.3860 0.3860 0.4256 0.4256 0.5016 0.5016 0.5759 0.5759 0.7247 0.7247 0.8378 0.8378 3.3087 3.3087 5.6802 5.6802 5.8473 5.8473 6.5774 6.5774 7.7465 7.7465 7.9377 7.9377 8.1289 8.1289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4871-0.2128 ( 8241 PWs) bands (ev): -21.6187 -21.6187 -21.1945 -21.1945 -18.5757 -18.5757 -18.2176 -18.2176 -14.8591 -14.8591 -13.5984 -13.5984 -12.9211 -12.9211 -12.2710 -12.2710 -11.2429 -11.2429 -11.0642 -11.0642 -10.7470 -10.7470 -10.2405 -10.2405 -10.2026 -10.2026 -8.3489 -8.3489 -7.8768 -7.8768 -7.8077 -7.8077 -6.5335 -6.5335 -5.9867 -5.9867 -5.9507 -5.9507 -5.6282 -5.6282 -5.4450 -5.4450 -5.4238 -5.4238 -5.3701 -5.3701 -2.7132 -2.7132 -2.5737 -2.5737 -1.5462 -1.5462 -0.1145 -0.1145 0.3712 0.3712 0.4151 0.4151 0.5243 0.5243 0.5793 0.5793 0.7552 0.7552 0.9076 0.9076 3.3946 3.3946 5.3906 5.3906 5.6604 5.6604 6.6138 6.6138 7.3757 7.3757 7.7934 7.7934 7.8674 7.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.2368-0.0000 ( 8240 PWs) bands (ev): -21.6262 -21.6262 -21.1962 -21.1962 -18.5613 -18.5613 -18.2127 -18.2127 -14.8602 -14.8602 -13.6169 -13.6169 -12.9177 -12.9177 -12.2741 -12.2741 -11.2325 -11.2325 -11.0672 -11.0672 -10.7648 -10.7648 -10.2291 -10.2291 -10.1894 -10.1894 -8.3487 -8.3487 -7.8741 -7.8741 -7.8410 -7.8410 -6.4755 -6.4755 -5.9722 -5.9722 -5.9060 -5.9060 -5.5960 -5.5960 -5.4634 -5.4634 -5.4266 -5.4266 -5.3899 -5.3899 -2.8657 -2.8657 -2.5786 -2.5786 -1.4534 -1.4534 -0.0477 -0.0477 0.3217 0.3217 0.4782 0.4782 0.5715 0.5715 0.5895 0.5895 0.6503 0.6503 0.8609 0.8609 3.4924 3.4924 5.3197 5.3197 5.5428 5.5428 6.6638 6.6638 6.8293 6.8293 7.6426 7.6426 8.0473 8.0473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.2368 0.2365 ( 8249 PWs) bands (ev): -21.6211 -21.6211 -21.1917 -21.1917 -18.5716 -18.5716 -18.2223 -18.2223 -14.8549 -14.8549 -13.6116 -13.6116 -12.9183 -12.9183 -12.2660 -12.2660 -11.2189 -11.2189 -11.0713 -11.0713 -10.7713 -10.7713 -10.2415 -10.2415 -10.1848 -10.1848 -8.3512 -8.3512 -7.8770 -7.8770 -7.8380 -7.8380 -6.5202 -6.5202 -5.9695 -5.9695 -5.9197 -5.9197 -5.6341 -5.6341 -5.4847 -5.4847 -5.4112 -5.4112 -5.3795 -5.3795 -2.7838 -2.7838 -2.5004 -2.5004 -1.4825 -1.4825 -0.1101 -0.1101 0.3345 0.3345 0.4742 0.4742 0.5580 0.5580 0.5809 0.5809 0.6889 0.6889 0.8110 0.8110 3.4309 3.4309 5.4507 5.4507 5.6376 5.6376 6.6248 6.6248 7.0419 7.0419 7.7833 7.7833 8.0617 8.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.2368 0.4729 ( 8252 PWs) bands (ev): -21.6109 -21.6109 -21.1825 -21.1825 -18.5922 -18.5922 -18.2415 -18.2415 -14.8442 -14.8442 -13.6010 -13.6010 -12.9184 -12.9184 -12.2484 -12.2484 -11.2297 -11.2297 -11.0364 -11.0364 -10.7896 -10.7896 -10.2593 -10.2593 -10.1860 -10.1860 -8.3534 -8.3534 -7.8827 -7.8827 -7.8352 -7.8352 -6.6044 -6.6044 -5.9638 -5.9638 -5.9461 -5.9461 -5.7055 -5.7055 -5.5127 -5.5127 -5.3954 -5.3954 -5.3572 -5.3572 -2.6274 -2.6274 -2.3482 -2.3482 -1.5403 -1.5403 -0.1886 -0.1886 0.3325 0.3325 0.4188 0.4188 0.5404 0.5404 0.5662 0.5662 0.7085 0.7085 0.8037 0.8037 3.3101 3.3101 5.7077 5.7077 5.8436 5.8436 6.5796 6.5796 7.5299 7.5299 8.0613 8.0613 8.0745 8.0745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.2368-0.7094 ( 8254 PWs) bands (ev): -21.6057 -21.6057 -21.1779 -21.1779 -18.6026 -18.6026 -18.2511 -18.2511 -14.8388 -14.8388 -13.5957 -13.5957 -12.9179 -12.9179 -12.2389 -12.2389 -11.2479 -11.2479 -11.0012 -11.0012 -10.8034 -10.8034 -10.2669 -10.2669 -10.1896 -10.1896 -8.3532 -8.3532 -7.8856 -7.8856 -7.8351 -7.8351 -6.6442 -6.6442 -5.9609 -5.9609 -5.9589 -5.9589 -5.7389 -5.7389 -5.5230 -5.5230 -5.3909 -5.3909 -5.3462 -5.3462 -2.5529 -2.5529 -2.2739 -2.2739 -1.5690 -1.5690 -0.2131 -0.2131 0.3317 0.3317 0.3705 0.3705 0.5177 0.5177 0.5864 0.5864 0.6734 0.6734 0.8457 0.8457 3.2499 3.2499 5.8268 5.8268 5.9650 5.9650 6.5685 6.5685 7.8605 7.8605 8.0117 8.0117 8.2569 8.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.2368-0.4729 ( 8252 PWs) bands (ev): -21.6109 -21.6109 -21.1825 -21.1825 -18.5922 -18.5922 -18.2415 -18.2415 -14.8442 -14.8442 -13.6010 -13.6010 -12.9184 -12.9184 -12.2484 -12.2484 -11.2297 -11.2297 -11.0364 -11.0364 -10.7896 -10.7896 -10.2593 -10.2593 -10.1860 -10.1860 -8.3534 -8.3534 -7.8827 -7.8827 -7.8352 -7.8352 -6.6044 -6.6044 -5.9638 -5.9638 -5.9461 -5.9461 -5.7055 -5.7055 -5.5127 -5.5127 -5.3954 -5.3954 -5.3572 -5.3572 -2.6274 -2.6274 -2.3482 -2.3482 -1.5403 -1.5403 -0.1886 -0.1886 0.3325 0.3325 0.4188 0.4188 0.5404 0.5404 0.5662 0.5662 0.7085 0.7085 0.8037 0.8037 3.3101 3.3101 5.7077 5.7077 5.8436 5.8436 6.5796 6.5796 7.5299 7.5299 8.0613 8.0613 8.0745 8.0745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.2368-0.2365 ( 8249 PWs) bands (ev): -21.6211 -21.6211 -21.1917 -21.1917 -18.5716 -18.5716 -18.2223 -18.2223 -14.8549 -14.8549 -13.6116 -13.6116 -12.9183 -12.9183 -12.2660 -12.2660 -11.2189 -11.2189 -11.0713 -11.0713 -10.7713 -10.7713 -10.2415 -10.2415 -10.1848 -10.1848 -8.3512 -8.3512 -7.8770 -7.8770 -7.8380 -7.8380 -6.5202 -6.5202 -5.9695 -5.9695 -5.9197 -5.9197 -5.6341 -5.6341 -5.4847 -5.4847 -5.4112 -5.4112 -5.3795 -5.3795 -2.7838 -2.7838 -2.5004 -2.5004 -1.4825 -1.4825 -0.1101 -0.1101 0.3345 0.3345 0.4742 0.4742 0.5580 0.5580 0.5809 0.5809 0.6889 0.6889 0.8110 0.8110 3.4309 3.4309 5.4507 5.4507 5.6376 5.6376 6.6248 6.6248 7.0419 7.0419 7.7833 7.7833 8.0617 8.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.0272 0.0472 ( 8222 PWs) bands (ev): -21.6262 -21.6262 -21.1963 -21.1963 -18.5610 -18.5610 -18.2130 -18.2130 -14.8601 -14.8601 -13.6162 -13.6162 -12.9181 -12.9181 -12.2760 -12.2760 -11.2292 -11.2292 -11.0715 -11.0715 -10.7610 -10.7610 -10.2377 -10.2377 -10.1807 -10.1807 -8.3511 -8.3511 -7.8736 -7.8736 -7.8396 -7.8396 -6.4750 -6.4750 -5.9719 -5.9719 -5.8975 -5.8975 -5.6122 -5.6122 -5.4870 -5.4870 -5.4208 -5.4208 -5.3691 -5.3691 -2.8269 -2.8269 -2.6218 -2.6218 -1.4505 -1.4505 -0.0334 -0.0334 0.4101 0.4101 0.4665 0.4665 0.5244 0.5244 0.5911 0.5911 0.7326 0.7326 0.7346 0.7346 3.4675 3.4675 5.3530 5.3530 5.5196 5.5196 6.6636 6.6636 7.2160 7.2160 7.4112 7.4112 7.7079 7.7079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.0272 0.2837 ( 8243 PWs) bands (ev): -21.6211 -21.6211 -21.1918 -21.1918 -18.5713 -18.5713 -18.2226 -18.2226 -14.8548 -14.8548 -13.6111 -13.6111 -12.9188 -12.9188 -12.2665 -12.2665 -11.2319 -11.2319 -11.0545 -11.0545 -10.7729 -10.7729 -10.2417 -10.2417 -10.1864 -10.1864 -8.3508 -8.3508 -7.8761 -7.8761 -7.8389 -7.8389 -6.5192 -6.5192 -5.9691 -5.9691 -5.9103 -5.9103 -5.6518 -5.6518 -5.4967 -5.4967 -5.4117 -5.4117 -5.3637 -5.3637 -2.7420 -2.7420 -2.5481 -2.5481 -1.4767 -1.4767 -0.0774 -0.0774 0.3957 0.3957 0.4523 0.4523 0.5346 0.5346 0.5727 0.5727 0.6166 0.6166 0.8464 0.8464 3.4126 3.4126 5.4663 5.4663 5.6274 5.6274 6.6323 6.6323 7.2145 7.2145 7.7452 7.7452 7.8303 7.8303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.0272 0.5201 ( 8244 PWs) bands (ev): -21.6108 -21.6108 -21.1826 -21.1826 -18.5920 -18.5920 -18.2417 -18.2417 -14.8441 -14.8441 -13.6007 -13.6007 -12.9191 -12.9191 -12.2481 -12.2481 -11.2274 -11.2274 -11.0383 -11.0383 -10.7912 -10.7912 -10.2554 -10.2554 -10.1890 -10.1890 -8.3522 -8.3522 -7.8819 -7.8819 -7.8359 -7.8359 -6.6018 -6.6018 -5.9642 -5.9642 -5.9350 -5.9350 -5.7256 -5.7256 -5.5202 -5.5202 -5.3926 -5.3926 -5.3487 -5.3487 -2.5792 -2.5792 -2.4066 -2.4066 -1.5269 -1.5269 -0.1818 -0.1818 0.3664 0.3664 0.4094 0.4094 0.5450 0.5450 0.5630 0.5630 0.6272 0.6272 0.8549 0.8549 3.2974 3.2974 5.6890 5.6890 5.8509 5.8509 6.6035 6.6035 7.4762 7.4762 8.0624 8.0624 8.2898 8.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.0272-0.6621 ( 8254 PWs) bands (ev): -21.6056 -21.6056 -21.1780 -21.1780 -18.6024 -18.6024 -18.2513 -18.2513 -14.8388 -14.8388 -13.5954 -13.5954 -12.9187 -12.9187 -12.2394 -12.2394 -11.2201 -11.2201 -11.0403 -11.0403 -10.7967 -10.7967 -10.2637 -10.2637 -10.1874 -10.1874 -8.3541 -8.3541 -7.8853 -7.8853 -7.8337 -7.8337 -6.6406 -6.6406 -5.9617 -5.9617 -5.9475 -5.9475 -5.7600 -5.7600 -5.5324 -5.5324 -5.3827 -5.3827 -5.3406 -5.3406 -2.5013 -2.5013 -2.3384 -2.3384 -1.5508 -1.5508 -0.2360 -0.2360 0.3585 0.3585 0.3690 0.3690 0.5421 0.5421 0.5745 0.5745 0.7146 0.7146 0.7900 0.7900 3.2363 3.2363 5.7977 5.7977 5.9671 5.9671 6.6042 6.6042 7.8883 7.8883 8.0579 8.0579 8.2186 8.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.2232 0.0236 ( 8231 PWs) bands (ev): -21.6237 -21.6237 -21.1991 -21.1991 -18.5658 -18.5658 -18.2078 -18.2078 -14.8654 -14.8654 -13.6028 -13.6028 -12.9163 -12.9163 -12.2809 -12.2809 -11.2122 -11.2122 -11.0542 -11.0542 -10.7929 -10.7929 -10.2364 -10.2364 -10.2150 -10.2150 -8.3487 -8.3487 -7.8689 -7.8689 -7.8130 -7.8130 -6.4923 -6.4923 -5.9852 -5.9852 -5.9268 -5.9268 -5.5932 -5.5932 -5.4270 -5.4270 -5.4111 -5.4111 -5.3702 -5.3702 -2.7989 -2.7989 -2.6508 -2.6508 -1.5031 -1.5031 -0.0750 -0.0750 0.3403 0.3403 0.4053 0.4053 0.5383 0.5383 0.6079 0.6079 0.7536 0.7536 0.8551 0.8551 3.4749 3.4749 5.2420 5.2420 5.5659 5.5659 6.6317 6.6317 7.2741 7.2741 7.5437 7.5437 7.6915 7.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.2232 0.2601 ( 8251 PWs) bands (ev): -21.6186 -21.6186 -21.1946 -21.1946 -18.5762 -18.5762 -18.2173 -18.2173 -14.8598 -14.8598 -13.5980 -13.5980 -12.9161 -12.9161 -12.2729 -12.2729 -11.1900 -11.1900 -11.0467 -11.0467 -10.8200 -10.8200 -10.2397 -10.2397 -10.2246 -10.2246 -8.3494 -8.3494 -7.8692 -7.8692 -7.8118 -7.8118 -6.5444 -6.5444 -5.9853 -5.9853 -5.9356 -5.9356 -5.6342 -5.6342 -5.4297 -5.4297 -5.3959 -5.3959 -5.3671 -5.3671 -2.7157 -2.7157 -2.5757 -2.5757 -1.4830 -1.4830 -0.0850 -0.0850 0.3191 0.3191 0.4203 0.4203 0.5161 0.5161 0.6269 0.6269 0.7021 0.7021 0.7404 0.7404 3.4718 3.4718 5.3775 5.3775 5.6538 5.6538 6.5818 6.5818 7.2521 7.2521 7.6751 7.6751 7.8423 7.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.2232 0.4965 ( 8258 PWs) bands (ev): -21.6084 -21.6084 -21.1854 -21.1854 -18.5965 -18.5965 -18.2367 -18.2367 -14.8478 -14.8478 -13.5886 -13.5886 -12.9195 -12.9195 -12.2550 -12.2550 -11.2135 -11.2135 -11.0482 -11.0482 -10.7871 -10.7871 -10.2564 -10.2564 -10.2132 -10.2132 -8.3505 -8.3505 -7.8788 -7.8788 -7.8046 -7.8046 -6.6322 -6.6322 -5.9986 -5.9986 -5.9561 -5.9561 -5.7053 -5.7053 -5.4563 -5.4563 -5.3932 -5.3932 -5.3569 -5.3569 -2.5547 -2.5547 -2.4276 -2.4276 -1.5044 -1.5044 -0.1302 -0.1302 0.3222 0.3222 0.3996 0.3996 0.4910 0.4910 0.6176 0.6176 0.6456 0.6456 0.7351 0.7351 3.3893 3.3893 5.6695 5.6695 5.8373 5.8373 6.5709 6.5709 7.2946 7.2946 8.0055 8.0055 8.2060 8.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.2232-0.6857 ( 8255 PWs) bands (ev): -21.6033 -21.6033 -21.1807 -21.1807 -18.6065 -18.6065 -18.2466 -18.2466 -14.8414 -14.8414 -13.5841 -13.5841 -12.9229 -12.9229 -12.2446 -12.2446 -11.2757 -11.2757 -11.0173 -11.0173 -10.7514 -10.7514 -10.2653 -10.2653 -10.1973 -10.1973 -8.3500 -8.3500 -7.8868 -7.8868 -7.8010 -7.8010 -6.6684 -6.6684 -6.0151 -6.0151 -5.9640 -5.9640 -5.7374 -5.7374 -5.4707 -5.4707 -5.4091 -5.4091 -5.3544 -5.3544 -2.4765 -2.4765 -2.3550 -2.3550 -1.5467 -1.5467 -0.1791 -0.1791 0.3551 0.3551 0.3904 0.3904 0.4994 0.4994 0.6141 0.6141 0.6744 0.6744 0.7528 0.7528 3.3060 3.3060 5.8202 5.8202 5.9419 5.9419 6.5810 6.5810 7.5757 7.5757 8.0618 8.0618 8.3326 8.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.2232-0.4493 ( 8268 PWs) bands (ev): -21.6084 -21.6084 -21.1854 -21.1854 -18.5960 -18.5960 -18.2370 -18.2370 -14.8471 -14.8471 -13.5890 -13.5890 -12.9243 -12.9243 -12.2526 -12.2526 -11.2839 -11.2839 -11.0284 -11.0284 -10.7346 -10.7346 -10.2559 -10.2559 -10.1930 -10.1930 -8.3492 -8.3492 -7.8851 -7.8851 -7.8029 -7.8029 -6.6214 -6.6214 -6.0028 -6.0028 -5.9679 -5.9679 -5.7016 -5.7016 -5.4631 -5.4631 -5.4255 -5.4255 -5.3619 -5.3619 -2.5517 -2.5517 -2.4263 -2.4263 -1.5686 -1.5686 -0.1726 -0.1726 0.3860 0.3860 0.4256 0.4256 0.5016 0.5016 0.5759 0.5759 0.7247 0.7247 0.8378 0.8378 3.3087 3.3087 5.6802 5.6802 5.8473 5.8473 6.5774 6.5774 7.7465 7.7465 7.9377 7.9377 8.1289 8.1289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.2232-0.2128 ( 8241 PWs) bands (ev): -21.6187 -21.6187 -21.1945 -21.1945 -18.5757 -18.5757 -18.2176 -18.2176 -14.8591 -14.8591 -13.5984 -13.5984 -12.9211 -12.9211 -12.2710 -12.2710 -11.2429 -11.2429 -11.0642 -11.0642 -10.7470 -10.7470 -10.2405 -10.2405 -10.2026 -10.2026 -8.3489 -8.3489 -7.8768 -7.8768 -7.8077 -7.8077 -6.5335 -6.5335 -5.9867 -5.9867 -5.9507 -5.9507 -5.6282 -5.6282 -5.4450 -5.4450 -5.4238 -5.4238 -5.3701 -5.3701 -2.7132 -2.7132 -2.5737 -2.5737 -1.5462 -1.5462 -0.1145 -0.1145 0.3712 0.3712 0.4151 0.4151 0.5243 0.5243 0.5793 0.5793 0.7552 0.7552 0.9076 0.9076 3.3946 3.3946 5.3906 5.3906 5.6604 5.6604 6.6138 6.6138 7.3757 7.3757 7.7934 7.7934 7.8674 7.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.5279 0.0944 ( 8190 PWs) bands (ev): -21.6212 -21.6212 -21.2019 -21.2019 -18.5704 -18.5704 -18.2027 -18.2027 -14.8707 -14.8707 -13.5891 -13.5891 -12.9147 -12.9147 -12.2868 -12.2868 -11.1830 -11.1830 -11.0412 -11.0412 -10.8319 -10.8319 -10.2536 -10.2536 -10.2300 -10.2300 -8.3470 -8.3470 -7.8609 -7.8609 -7.7887 -7.7887 -6.5093 -6.5093 -5.9965 -5.9965 -5.9518 -5.9518 -5.5739 -5.5739 -5.3985 -5.3985 -5.3915 -5.3915 -5.3561 -5.3561 -2.7354 -2.7354 -2.7146 -2.7146 -1.5583 -1.5583 -0.0987 -0.0987 0.2963 0.2963 0.3455 0.3455 0.5437 0.5437 0.5925 0.5925 0.8328 0.8328 0.9142 0.9142 3.4850 3.4850 5.1548 5.1548 5.5894 5.5894 6.6040 6.6040 7.3084 7.3084 7.6814 7.6814 7.7347 7.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.5279 0.3309 ( 8270 PWs) bands (ev): -21.6162 -21.6162 -21.1974 -21.1974 -18.5804 -18.5804 -18.2125 -18.2125 -14.8641 -14.8641 -13.5851 -13.5851 -12.9187 -12.9187 -12.2777 -12.2777 -11.2003 -11.2003 -11.0636 -11.0636 -10.7852 -10.7852 -10.2427 -10.2427 -10.2387 -10.2387 -8.3469 -8.3469 -7.8679 -7.8679 -7.7828 -7.7828 -6.5582 -6.5582 -6.0070 -6.0070 -5.9647 -5.9647 -5.6119 -5.6119 -5.4077 -5.4077 -5.3869 -5.3869 -5.3717 -5.3717 -2.6462 -2.6462 -2.6413 -2.6413 -1.5565 -1.5565 -0.1057 -0.1057 0.3112 0.3112 0.3819 0.3819 0.5264 0.5264 0.5773 0.5773 0.7958 0.7958 0.8528 0.8528 3.4548 3.4548 5.3143 5.3143 5.6771 5.6771 6.5639 6.5639 7.4550 7.4550 7.6611 7.6611 7.8886 7.8886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.5279 0.5673 ( 8277 PWs) bands (ev): -21.6060 -21.6060 -21.1882 -21.1882 -18.6004 -18.6004 -18.2321 -18.2321 -14.8508 -14.8508 -13.5768 -13.5768 -12.9249 -12.9249 -12.2593 -12.2593 -11.2774 -11.2774 -11.0287 -11.0287 -10.7322 -10.7322 -10.2564 -10.2564 -10.2184 -10.2184 -8.3471 -8.3471 -7.8811 -7.8811 -7.7725 -7.7725 -6.6507 -6.6507 -6.0413 -6.0413 -5.9748 -5.9748 -5.6842 -5.6842 -5.4278 -5.4278 -5.4033 -5.4033 -5.3730 -5.3730 -2.5002 -2.5002 -2.4736 -2.4736 -1.5493 -1.5493 -0.1188 -0.1188 0.3402 0.3402 0.4229 0.4229 0.5019 0.5019 0.5642 0.5642 0.7196 0.7196 0.7490 0.7490 3.3996 3.3996 5.6480 5.6480 5.8504 5.8504 6.5402 6.5402 7.4466 7.4466 7.8743 7.8743 8.2521 8.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.5279-0.6149 ( 8264 PWs) bands (ev): -21.6009 -21.6009 -21.1835 -21.1835 -18.6104 -18.6104 -18.2419 -18.2419 -14.8441 -14.8441 -13.5726 -13.5726 -12.9272 -12.9272 -12.2500 -12.2500 -11.3174 -11.3174 -11.0017 -11.0017 -10.7155 -10.7155 -10.2653 -10.2653 -10.2050 -10.2050 -8.3475 -8.3475 -7.8878 -7.8878 -7.7678 -7.7678 -6.6946 -6.6946 -6.0609 -6.0609 -5.9768 -5.9768 -5.7184 -5.7184 -5.4386 -5.4386 -5.4144 -5.4144 -5.3692 -5.3692 -2.4320 -2.4320 -2.3902 -2.3902 -1.5438 -1.5438 -0.1252 -0.1252 0.3575 0.3575 0.3955 0.3955 0.5284 0.5284 0.5641 0.5641 0.6865 0.6865 0.6975 0.6975 3.3740 3.3740 5.8266 5.8266 5.9364 5.9364 6.5514 6.5514 7.4127 7.4127 7.9219 7.9219 8.4703 8.4703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 2.0512 ev ! total energy = -234.60651175 Ry Harris-Foulkes estimate = -234.60651175 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -184.86007059 Ry hartree contribution = 113.68496580 Ry xc contribution = -79.56777437 Ry ewald contribution = -83.86363259 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file H4C3N2Cl.save init_run : 6.14s CPU 6.32s WALL ( 1 calls) electrons : 152.50s CPU 154.71s WALL ( 1 calls) Called by init_run: wfcinit : 5.61s CPU 5.71s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 132.76s CPU 134.65s WALL ( 10 calls) sum_band : 18.95s CPU 19.22s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 0.67s CPU 0.70s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.31s WALL ( 1092 calls) cegterg : 130.30s CPU 131.83s WALL ( 520 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.87s WALL ( 520 calls) addusdens : 0.48s CPU 0.49s WALL ( 10 calls) Called by *egterg: h_psi : 89.58s CPU 91.04s WALL ( 2129 calls) s_psi : 5.09s CPU 5.17s WALL ( 2129 calls) g_psi : 0.09s CPU 0.10s WALL ( 1557 calls) cdiaghg : 29.73s CPU 29.85s WALL ( 2077 calls) cegterg:over : 4.36s CPU 4.33s WALL ( 1557 calls) cegterg:upda : 2.72s CPU 2.71s WALL ( 1557 calls) cegterg:last : 0.98s CPU 1.03s WALL ( 520 calls) cdiaghg:chol : 1.28s CPU 1.33s WALL ( 2077 calls) cdiaghg:inve : 0.78s CPU 0.84s WALL ( 2077 calls) cdiaghg:para : 1.64s CPU 1.72s WALL ( 4154 calls) Called by h_psi: h_psi:vloc : 79.85s CPU 81.20s WALL ( 2129 calls) h_psi:vnl : 9.54s CPU 9.64s WALL ( 2129 calls) add_vuspsi : 4.41s CPU 4.39s WALL ( 2129 calls) General routines calbec : 6.97s CPU 7.07s WALL ( 2649 calls) fft : 0.19s CPU 0.17s WALL ( 325 calls) ffts : 0.02s CPU 0.03s WALL ( 84 calls) fftw : 90.52s CPU 92.05s WALL ( 549332 calls) interpolate : 0.06s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 57.89s CPU 59.06s WALL ( 549741 calls) PWSCF : 2m48.22s CPU 2m54.35s WALL This run was terminated on: 4:28:52 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=