Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:56:16 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 93 56 16 3185 1514 243 Max 94 57 17 3187 1533 247 Sum 3351 2045 609 114675 54855 8833 bravais-lattice index = 14 lattice parameter (alat) = 14.9991 a.u. unit-cell volume = 1148.2053 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 50.0000 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)= 14.999129 celldm(2)= 1.000000 celldm(3)= 0.606587 celldm(4)= 0.187306 celldm(5)= 0.187306 celldm(6)= 0.820190 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.820190 0.572091 0.000000 ) a(3) = ( 0.113617 0.035710 0.594780 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.433672 -0.104947 ) b(2) = ( 0.000000 1.747974 -0.104947 ) b(3) = ( 0.000000 0.000000 1.681293 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.3362587), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.6725173), wk = 0.0160000 k( 4) = ( 0.0000000 0.3495949 -0.0209895), wk = 0.0160000 k( 5) = ( 0.0000000 0.3495949 0.3152692), wk = 0.0160000 k( 6) = ( 0.0000000 0.3495949 0.6515279), wk = 0.0160000 k( 7) = ( 0.0000000 0.3495949 -0.6935068), wk = 0.0160000 k( 8) = ( 0.0000000 0.3495949 -0.3572481), wk = 0.0160000 k( 9) = ( 0.0000000 0.6991898 -0.0419789), wk = 0.0160000 k( 10) = ( 0.0000000 0.6991898 0.2942797), wk = 0.0160000 k( 11) = ( 0.0000000 0.6991898 0.6305384), wk = 0.0160000 k( 12) = ( 0.0000000 0.6991898 -0.7144962), wk = 0.0160000 k( 13) = ( 0.0000000 0.6991898 -0.3782376), wk = 0.0160000 k( 14) = ( 0.2000000 -0.2867344 -0.0209895), wk = 0.0160000 k( 15) = ( 0.2000000 -0.2867344 0.3152692), wk = 0.0160000 k( 16) = ( 0.2000000 -0.2867344 0.6515279), wk = 0.0160000 k( 17) = ( 0.2000000 -0.2867344 -0.6935068), wk = 0.0160000 k( 18) = ( 0.2000000 -0.2867344 -0.3572481), wk = 0.0160000 k( 19) = ( 0.2000000 0.0628605 -0.0419789), wk = 0.0160000 k( 20) = ( 0.2000000 0.0628605 0.2942797), wk = 0.0160000 k( 21) = ( 0.2000000 0.0628605 0.6305384), wk = 0.0160000 k( 22) = ( 0.2000000 0.0628605 -0.7144962), wk = 0.0160000 k( 23) = ( 0.2000000 0.0628605 -0.3782376), wk = 0.0160000 k( 24) = ( 0.2000000 0.4124554 -0.0629684), wk = 0.0160000 k( 25) = ( 0.2000000 0.4124554 0.2732903), wk = 0.0160000 k( 26) = ( 0.2000000 0.4124554 0.6095489), wk = 0.0160000 k( 27) = ( 0.2000000 0.4124554 -0.7354857), wk = 0.0160000 k( 28) = ( 0.2000000 0.4124554 -0.3992271), wk = 0.0160000 k( 29) = ( 0.2000000 -0.9859242 0.0209895), wk = 0.0160000 k( 30) = ( 0.2000000 -0.9859242 0.3572481), wk = 0.0160000 k( 31) = ( 0.2000000 -0.9859242 0.6935068), wk = 0.0160000 k( 32) = ( 0.2000000 -0.9859242 -0.6515279), wk = 0.0160000 k( 33) = ( 0.2000000 -0.9859242 -0.3152692), wk = 0.0160000 k( 34) = ( 0.2000000 -0.6363293 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.6363293 0.3362587), wk = 0.0160000 k( 36) = ( 0.2000000 -0.6363293 0.6725173), wk = 0.0160000 k( 37) = ( 0.2000000 -0.6363293 -0.6725173), wk = 0.0160000 k( 38) = ( 0.2000000 -0.6363293 -0.3362587), wk = 0.0160000 k( 39) = ( 0.4000000 -0.5734687 -0.0419789), wk = 0.0160000 k( 40) = ( 0.4000000 -0.5734687 0.2942797), wk = 0.0160000 k( 41) = ( 0.4000000 -0.5734687 0.6305384), wk = 0.0160000 k( 42) = ( 0.4000000 -0.5734687 -0.7144962), wk = 0.0160000 k( 43) = ( 0.4000000 -0.5734687 -0.3782376), wk = 0.0160000 k( 44) = ( 0.4000000 -0.2238738 -0.0629684), wk = 0.0160000 k( 45) = ( 0.4000000 -0.2238738 0.2732903), wk = 0.0160000 k( 46) = ( 0.4000000 -0.2238738 0.6095489), wk = 0.0160000 k( 47) = ( 0.4000000 -0.2238738 -0.7354857), wk = 0.0160000 k( 48) = ( 0.4000000 -0.2238738 -0.3992271), wk = 0.0160000 k( 49) = ( 0.4000000 0.1257211 -0.0839579), wk = 0.0160000 k( 50) = ( 0.4000000 0.1257211 0.2523008), wk = 0.0160000 k( 51) = ( 0.4000000 0.1257211 0.5885595), wk = 0.0160000 k( 52) = ( 0.4000000 0.1257211 -0.7564752), wk = 0.0160000 k( 53) = ( 0.4000000 0.1257211 -0.4202165), wk = 0.0160000 k( 54) = ( 0.4000000 -1.2726585 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -1.2726585 0.3362587), wk = 0.0160000 k( 56) = ( 0.4000000 -1.2726585 0.6725173), wk = 0.0160000 k( 57) = ( 0.4000000 -1.2726585 -0.6725173), wk = 0.0160000 k( 58) = ( 0.4000000 -1.2726585 -0.3362587), wk = 0.0160000 k( 59) = ( 0.4000000 -0.9230636 -0.0209895), wk = 0.0160000 k( 60) = ( 0.4000000 -0.9230636 0.3152692), wk = 0.0160000 k( 61) = ( 0.4000000 -0.9230636 0.6515279), wk = 0.0160000 k( 62) = ( 0.4000000 -0.9230636 -0.6935068), wk = 0.0160000 k( 63) = ( 0.4000000 -0.9230636 -0.3572481), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 114675 G-vectors FFT dimensions: ( 90, 90, 54) Smooth grid: 54855 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 410, 50) NL pseudopotentials 0.33 Mb ( 205, 104) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3186) G-vector shells 0.02 Mb ( 2958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 410, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.16 Mb ( 104, 2, 50) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 41.99976, renormalised to 42.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 41.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 19.8 secs total energy = -136.62304195 Ry Harris-Foulkes estimate = -137.61636932 Ry estimated scf accuracy < 1.73572799 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-03, avg # of iterations = 3.8 total cpu time spent up to now is 33.0 secs total energy = -136.95542617 Ry Harris-Foulkes estimate = -137.12069486 Ry estimated scf accuracy < 0.27889128 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 4.0 total cpu time spent up to now is 46.2 secs total energy = -137.02039639 Ry Harris-Foulkes estimate = -137.02953773 Ry estimated scf accuracy < 0.01968783 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-05, avg # of iterations = 4.9 total cpu time spent up to now is 61.2 secs total energy = -137.02426480 Ry Harris-Foulkes estimate = -137.02529843 Ry estimated scf accuracy < 0.00199389 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-06, avg # of iterations = 3.5 total cpu time spent up to now is 74.7 secs total energy = -137.02470700 Ry Harris-Foulkes estimate = -137.02472245 Ry estimated scf accuracy < 0.00005021 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.5 total cpu time spent up to now is 87.2 secs total energy = -137.02472001 Ry Harris-Foulkes estimate = -137.02472705 Ry estimated scf accuracy < 0.00001539 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-08, avg # of iterations = 2.0 total cpu time spent up to now is 98.1 secs total energy = -137.02472372 Ry Harris-Foulkes estimate = -137.02472355 Ry estimated scf accuracy < 0.00000043 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 109.8 secs total energy = -137.02472384 Ry Harris-Foulkes estimate = -137.02472385 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 121.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6839 PWs) bands (ev): -20.5667 -20.5667 -20.3524 -20.3524 -14.2796 -14.2796 -11.4951 -11.4951 -11.4872 -11.4872 -11.3777 -11.3777 -9.7554 -9.7554 -9.4255 -9.4255 -9.4122 -9.4122 -9.0451 -9.0451 -6.9527 -6.9527 -5.8970 -5.8970 -5.8595 -5.8595 -4.4979 -4.4979 -3.7343 -3.7343 -0.1508 -0.1508 0.3377 0.3377 0.3619 0.3619 0.5820 0.5820 0.7882 0.7882 0.8388 0.8388 5.5260 5.5260 6.5205 6.5205 7.0686 7.0686 7.2555 7.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3363 ( 6839 PWs) bands (ev): -20.5623 -20.5623 -20.3513 -20.3513 -14.2550 -14.2550 -11.7065 -11.7065 -11.4422 -11.4422 -11.3180 -11.3180 -9.7129 -9.7129 -9.4138 -9.4138 -9.3861 -9.3861 -9.0395 -9.0395 -7.0371 -7.0371 -5.8635 -5.8635 -5.8254 -5.8254 -4.3519 -4.3519 -3.8313 -3.8313 -0.1580 -0.1580 0.1172 0.1172 0.3251 0.3251 0.4953 0.4953 0.6643 0.6643 0.8355 0.8355 6.0361 6.0361 6.7484 6.7484 7.1570 7.1570 7.8290 7.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6725 ( 6835 PWs) bands (ev): -20.5550 -20.5550 -20.3498 -20.3498 -14.2132 -14.2132 -11.8777 -11.8777 -11.4915 -11.4915 -11.2699 -11.2699 -9.6458 -9.6458 -9.3954 -9.3954 -9.3423 -9.3423 -9.0304 -9.0304 -7.1479 -7.1479 -5.8274 -5.8274 -5.7639 -5.7639 -4.1252 -4.1252 -3.9913 -3.9913 -0.2557 -0.2557 -0.1458 -0.1458 0.2566 0.2566 0.4591 0.4591 0.5324 0.5324 0.7462 0.7462 6.8654 6.8654 7.0030 7.0030 7.4233 7.4233 7.9935 7.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3496-0.0210 ( 6851 PWs) bands (ev): -20.5625 -20.5625 -20.3513 -20.3513 -14.2728 -14.2728 -11.5398 -11.5398 -11.4643 -11.4643 -11.4094 -11.4094 -9.7471 -9.7471 -9.4215 -9.4215 -9.3825 -9.3825 -9.0078 -9.0078 -6.9506 -6.9506 -5.9184 -5.9184 -5.8999 -5.8999 -4.4866 -4.4866 -3.7820 -3.7820 -0.1436 -0.1436 0.1171 0.1171 0.3660 0.3660 0.4598 0.4598 0.6801 0.6801 0.8434 0.8434 5.9356 5.9356 6.8877 6.8877 7.4627 7.4627 7.6998 7.6998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3496 0.3153 ( 6847 PWs) bands (ev): -20.5590 -20.5590 -20.3496 -20.3496 -14.2485 -14.2485 -11.6949 -11.6949 -11.4499 -11.4499 -11.3355 -11.3355 -9.7256 -9.7256 -9.4267 -9.4267 -9.3773 -9.3773 -9.0194 -9.0194 -7.0359 -7.0359 -5.8751 -5.8751 -5.8639 -5.8639 -4.3450 -4.3450 -3.8730 -3.8730 -0.1345 -0.1345 0.0646 0.0646 0.3302 0.3302 0.3640 0.3640 0.5910 0.5910 0.8226 0.8226 6.4124 6.4124 7.0989 7.0989 7.6040 7.6040 8.0548 8.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3496 0.6515 ( 6846 PWs) bands (ev): -20.5524 -20.5524 -20.3481 -20.3481 -14.2072 -14.2072 -11.8244 -11.8244 -11.4745 -11.4745 -11.2957 -11.2957 -9.6912 -9.6912 -9.4185 -9.4185 -9.3794 -9.3794 -9.0423 -9.0423 -7.1441 -7.1441 -5.8293 -5.8293 -5.7961 -5.7961 -4.1138 -4.1138 -4.0240 -4.0240 -0.1732 -0.1732 -0.0997 -0.0997 0.2656 0.2656 0.4059 0.4059 0.4900 0.4900 0.7320 0.7320 7.2324 7.2324 7.3190 7.3190 7.5791 7.5791 8.1537 8.1537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3496-0.6935 ( 6856 PWs) bands (ev): -20.5517 -20.5517 -20.3488 -20.3488 -14.2073 -14.2073 -11.8072 -11.8072 -11.4808 -11.4808 -11.3097 -11.3097 -9.6933 -9.6933 -9.4314 -9.4314 -9.3629 -9.3629 -9.0422 -9.0422 -7.1424 -7.1424 -5.8332 -5.8332 -5.7921 -5.7921 -4.1117 -4.1117 -4.0237 -4.0237 -0.1815 -0.1815 -0.0980 -0.0980 0.2644 0.2644 0.4445 0.4445 0.4849 0.4849 0.7031 0.7031 6.9925 6.9925 7.2694 7.2694 7.8851 7.8851 8.0548 8.0548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3496-0.3572 ( 6858 PWs) bands (ev): -20.5580 -20.5580 -20.3508 -20.3508 -14.2486 -14.2486 -11.6466 -11.6466 -11.4750 -11.4750 -11.3636 -11.3636 -9.7296 -9.7296 -9.4431 -9.4431 -9.3546 -9.3546 -9.0190 -9.0190 -7.0322 -7.0322 -5.8833 -5.8833 -5.8574 -5.8574 -4.3392 -4.3392 -3.8741 -3.8741 -0.1347 -0.1347 0.0759 0.0759 0.3275 0.3275 0.3732 0.3732 0.5944 0.5944 0.7917 0.7917 6.3330 6.3330 7.0735 7.0735 7.6526 7.6526 7.9376 7.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6992-0.0420 ( 6862 PWs) bands (ev): -20.5556 -20.5556 -20.3496 -20.3496 -14.2617 -14.2617 -11.5779 -11.5779 -11.4912 -11.4912 -11.4285 -11.4285 -9.7336 -9.7336 -9.4298 -9.4298 -9.3171 -9.3171 -8.9503 -8.9503 -6.9473 -6.9473 -5.9939 -5.9939 -5.9217 -5.9217 -4.4727 -4.4727 -3.8577 -3.8577 -0.2663 -0.2663 -0.1123 -0.1123 0.3088 0.3088 0.4563 0.4563 0.5514 0.5514 0.7561 0.7561 6.7440 6.7440 7.3729 7.3729 7.6015 7.6015 8.2145 8.2145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6992 0.2943 ( 6856 PWs) bands (ev): -20.5528 -20.5528 -20.3480 -20.3480 -14.2379 -14.2379 -11.6193 -11.6193 -11.4741 -11.4741 -11.4154 -11.4154 -9.7444 -9.7444 -9.4332 -9.4332 -9.3688 -9.3688 -8.9930 -8.9930 -7.0300 -7.0300 -5.9451 -5.9451 -5.8739 -5.8739 -4.3303 -4.3303 -3.9373 -3.9373 -0.1802 -0.1802 -0.0967 -0.0967 0.2701 0.2701 0.4289 0.4289 0.5144 0.5144 0.7517 0.7517 7.0279 7.0279 7.4600 7.4600 7.7345 7.7345 8.5111 8.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6992 0.6305 ( 6867 PWs) bands (ev): -20.5476 -20.5476 -20.3461 -20.3461 -14.1975 -14.1975 -11.6873 -11.6873 -11.4468 -11.4468 -11.3915 -11.3915 -9.7625 -9.7625 -9.4529 -9.4529 -9.4382 -9.4382 -9.0657 -9.0657 -7.1359 -7.1359 -5.8562 -5.8562 -5.8232 -5.8232 -4.0947 -4.0947 -4.0722 -4.0722 -0.1150 -0.1150 -0.0886 -0.0886 0.3024 0.3024 0.4052 0.4052 0.4972 0.4972 0.6915 0.6915 7.3263 7.3263 7.7951 7.7951 7.9285 7.9285 8.2657 8.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6992-0.7145 ( 6876 PWs) bands (ev): -20.5472 -20.5472 -20.3465 -20.3465 -14.1976 -14.1976 -11.6658 -11.6658 -11.4638 -11.4638 -11.3978 -11.3978 -9.7632 -9.7632 -9.4775 -9.4775 -9.4115 -9.4115 -9.0661 -9.0661 -7.1348 -7.1348 -5.8615 -5.8615 -5.8174 -5.8174 -4.0976 -4.0976 -4.0673 -4.0673 -0.1340 -0.1340 -0.0957 -0.0957 0.2718 0.2718 0.4235 0.4235 0.5634 0.5634 0.6674 0.6674 7.1254 7.1254 7.8039 7.8039 8.0759 8.0759 8.3704 8.3704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6992-0.3782 ( 6864 PWs) bands (ev): -20.5521 -20.5521 -20.3487 -20.3487 -14.2380 -14.2380 -11.5421 -11.5421 -11.5263 -11.5263 -11.4432 -11.4432 -9.7459 -9.7459 -9.4538 -9.4538 -9.3449 -9.3449 -8.9935 -8.9935 -7.0277 -7.0277 -5.9477 -5.9477 -5.8721 -5.8721 -4.3270 -4.3270 -3.9373 -3.9373 -0.2065 -0.2065 -0.0836 -0.0836 0.2802 0.2802 0.4329 0.4329 0.5485 0.5485 0.7094 0.7094 6.9873 6.9873 7.4917 7.4917 7.7672 7.7672 8.4324 8.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2867-0.0210 ( 6851 PWs) bands (ev): -20.5625 -20.5625 -20.3513 -20.3513 -14.2728 -14.2728 -11.5398 -11.5398 -11.4643 -11.4643 -11.4094 -11.4094 -9.7471 -9.7471 -9.4215 -9.4215 -9.3825 -9.3825 -9.0078 -9.0078 -6.9506 -6.9506 -5.9184 -5.9184 -5.8999 -5.8999 -4.4866 -4.4866 -3.7820 -3.7820 -0.1436 -0.1436 0.1171 0.1171 0.3660 0.3660 0.4598 0.4598 0.6801 0.6801 0.8434 0.8434 5.9356 5.9356 6.8877 6.8877 7.4627 7.4627 7.6998 7.6998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2867 0.3153 ( 6847 PWs) bands (ev): -20.5590 -20.5590 -20.3496 -20.3496 -14.2485 -14.2485 -11.6949 -11.6949 -11.4499 -11.4499 -11.3355 -11.3355 -9.7256 -9.7256 -9.4267 -9.4267 -9.3773 -9.3773 -9.0194 -9.0194 -7.0359 -7.0359 -5.8751 -5.8751 -5.8639 -5.8639 -4.3450 -4.3450 -3.8730 -3.8730 -0.1345 -0.1345 0.0646 0.0646 0.3302 0.3302 0.3640 0.3640 0.5910 0.5910 0.8226 0.8226 6.4124 6.4124 7.0989 7.0989 7.6040 7.6040 8.0547 8.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2867 0.6515 ( 6846 PWs) bands (ev): -20.5524 -20.5524 -20.3481 -20.3481 -14.2072 -14.2072 -11.8244 -11.8244 -11.4745 -11.4745 -11.2957 -11.2957 -9.6912 -9.6912 -9.4185 -9.4185 -9.3794 -9.3794 -9.0423 -9.0423 -7.1441 -7.1441 -5.8293 -5.8293 -5.7961 -5.7961 -4.1138 -4.1138 -4.0240 -4.0240 -0.1732 -0.1732 -0.0997 -0.0997 0.2656 0.2656 0.4059 0.4059 0.4900 0.4900 0.7320 0.7320 7.2324 7.2324 7.3190 7.3190 7.5791 7.5791 8.1539 8.1541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2867-0.6935 ( 6856 PWs) bands (ev): -20.5517 -20.5517 -20.3488 -20.3488 -14.2073 -14.2073 -11.8072 -11.8072 -11.4808 -11.4808 -11.3097 -11.3097 -9.6933 -9.6933 -9.4314 -9.4314 -9.3629 -9.3629 -9.0422 -9.0422 -7.1424 -7.1424 -5.8332 -5.8332 -5.7921 -5.7921 -4.1117 -4.1117 -4.0237 -4.0237 -0.1815 -0.1815 -0.0980 -0.0980 0.2644 0.2644 0.4445 0.4445 0.4849 0.4849 0.7031 0.7031 6.9925 6.9925 7.2694 7.2694 7.8851 7.8851 8.0548 8.0548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2867-0.3572 ( 6858 PWs) bands (ev): -20.5580 -20.5580 -20.3508 -20.3508 -14.2486 -14.2486 -11.6466 -11.6466 -11.4750 -11.4750 -11.3636 -11.3636 -9.7296 -9.7296 -9.4431 -9.4431 -9.3546 -9.3546 -9.0190 -9.0190 -7.0322 -7.0322 -5.8833 -5.8833 -5.8574 -5.8574 -4.3392 -4.3392 -3.8741 -3.8741 -0.1347 -0.1347 0.0759 0.0759 0.3275 0.3275 0.3732 0.3732 0.5944 0.5944 0.7917 0.7917 6.3330 6.3330 7.0735 7.0735 7.6526 7.6527 7.9376 7.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0629-0.0420 ( 6861 PWs) bands (ev): -20.5641 -20.5641 -20.3553 -20.3553 -14.2778 -14.2778 -11.5670 -11.5670 -11.4347 -11.4347 -11.3553 -11.3553 -9.7478 -9.7478 -9.4319 -9.4319 -9.4227 -9.4227 -9.0381 -9.0381 -6.9581 -6.9581 -5.9071 -5.9071 -5.8624 -5.8624 -4.4853 -4.4853 -3.7322 -3.7322 -0.1024 -0.1024 0.2942 0.2942 0.4039 0.4039 0.5666 0.5666 0.7909 0.7909 0.8147 0.8147 5.4783 5.4783 6.4843 6.4843 6.9569 6.9569 7.6033 7.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0629 0.2943 ( 6845 PWs) bands (ev): -20.5612 -20.5612 -20.3525 -20.3525 -14.2532 -14.2532 -11.7611 -11.7611 -11.4492 -11.4492 -11.2448 -11.2448 -9.6975 -9.6975 -9.4188 -9.4188 -9.4089 -9.4089 -9.0346 -9.0346 -7.0485 -7.0485 -5.8676 -5.8676 -5.8286 -5.8286 -4.3502 -4.3502 -3.8273 -3.8273 -0.1397 -0.1397 0.0901 0.0901 0.3592 0.3592 0.4728 0.4728 0.6778 0.6778 0.8457 0.8457 6.0258 6.0258 6.8422 6.8422 7.0520 7.0520 7.8906 7.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0629 0.6305 ( 6832 PWs) bands (ev): -20.5544 -20.5544 -20.3503 -20.3503 -14.2114 -14.2114 -11.9150 -11.9150 -11.5143 -11.5143 -11.1949 -11.1949 -9.6312 -9.6312 -9.3988 -9.3988 -9.3677 -9.3677 -9.0264 -9.0264 -7.1599 -7.1599 -5.8311 -5.8311 -5.7671 -5.7671 -4.1253 -4.1253 -3.9870 -3.9870 -0.2576 -0.2576 -0.1805 -0.1805 0.2844 0.2844 0.4401 0.4401 0.5669 0.5669 0.7794 0.7794 6.8773 6.8773 7.0120 7.0120 7.4128 7.4128 7.8354 7.8354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0629-0.7145 ( 6843 PWs) bands (ev): -20.5531 -20.5531 -20.3518 -20.3518 -14.2116 -14.2116 -11.8880 -11.8880 -11.5270 -11.5270 -11.2153 -11.2153 -9.6386 -9.6386 -9.4000 -9.4000 -9.3570 -9.3570 -9.0247 -9.0247 -7.1565 -7.1565 -5.8325 -5.8325 -5.7666 -5.7666 -4.1198 -4.1198 -3.9890 -3.9890 -0.2435 -0.2435 -0.1543 -0.1543 0.3094 0.3094 0.4644 0.4644 0.5361 0.5361 0.7010 0.7010 6.6602 6.6602 7.0344 7.0344 7.4471 7.4471 8.0014 8.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0629-0.3782 ( 6850 PWs) bands (ev): -20.5591 -20.5591 -20.3548 -20.3548 -14.2534 -14.2534 -11.6855 -11.6855 -11.4974 -11.4974 -11.2825 -11.2825 -9.7097 -9.7097 -9.4197 -9.4197 -9.3925 -9.3925 -9.0319 -9.0319 -7.0414 -7.0414 -5.8730 -5.8730 -5.8279 -5.8279 -4.3380 -4.3380 -3.8304 -3.8304 -0.1093 -0.1093 0.1253 0.1253 0.3388 0.3388 0.5110 0.5110 0.6420 0.6420 0.7754 0.7754 5.9484 5.9484 6.6396 6.6396 7.1780 7.1780 8.0110 8.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4125-0.0630 ( 6862 PWs) bands (ev): -20.5590 -20.5590 -20.3552 -20.3552 -14.2705 -14.2705 -11.5892 -11.5892 -11.4597 -11.4597 -11.3611 -11.3611 -9.7373 -9.7373 -9.4395 -9.4395 -9.3841 -9.3841 -8.9999 -8.9999 -6.9577 -6.9577 -5.9413 -5.9413 -5.8942 -5.8942 -4.4709 -4.4709 -3.7794 -3.7794 -0.0770 -0.0770 0.1256 0.1256 0.3891 0.3891 0.4688 0.4688 0.6569 0.6569 0.7594 0.7594 5.9718 5.9718 6.7093 6.7093 7.4831 7.4831 7.8226 7.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4125 0.2733 ( 6848 PWs) bands (ev): -20.5566 -20.5566 -20.3523 -20.3523 -14.2462 -14.2462 -11.7388 -11.7388 -11.4654 -11.4654 -11.2670 -11.2670 -9.7111 -9.7111 -9.4365 -9.4365 -9.3943 -9.3943 -9.0128 -9.0128 -7.0473 -7.0473 -5.8879 -5.8879 -5.8628 -5.8628 -4.3372 -4.3372 -3.8687 -3.8687 -0.1063 -0.1063 0.0446 0.0446 0.3357 0.3357 0.3998 0.3998 0.5910 0.5910 0.7986 0.7986 6.3532 6.3532 7.1013 7.1013 7.4868 7.4868 8.1261 8.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4125 0.6095 ( 6851 PWs) bands (ev): -20.5510 -20.5510 -20.3496 -20.3496 -14.2049 -14.2049 -11.8702 -11.8702 -11.4970 -11.4970 -11.2118 -11.2118 -9.6738 -9.6738 -9.4217 -9.4217 -9.4094 -9.4094 -9.0371 -9.0371 -7.1582 -7.1582 -5.8346 -5.8346 -5.8003 -5.8003 -4.1111 -4.1111 -4.0184 -4.0184 -0.1784 -0.1784 -0.1298 -0.1298 0.2712 0.2712 0.4247 0.4247 0.5213 0.5213 0.7538 0.7538 7.1521 7.1521 7.3131 7.3131 7.6566 7.6566 7.9990 7.9990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4125-0.7355 ( 6851 PWs) bands (ev): -20.5500 -20.5500 -20.3508 -20.3508 -14.2051 -14.2051 -11.8452 -11.8452 -11.5106 -11.5106 -11.2281 -11.2281 -9.6786 -9.6786 -9.4459 -9.4459 -9.3781 -9.3781 -9.0365 -9.0365 -7.1554 -7.1554 -5.8412 -5.8412 -5.7938 -5.7938 -4.1081 -4.1081 -4.0174 -4.0174 -0.1843 -0.1843 -0.1313 -0.1313 0.2769 0.2769 0.4478 0.4478 0.5669 0.5669 0.6787 0.6787 7.0028 7.0028 7.1795 7.1795 7.6682 7.6682 8.2480 8.2480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4125-0.3992 ( 6866 PWs) bands (ev): -20.5549 -20.5549 -20.3543 -20.3543 -14.2463 -14.2463 -11.6696 -11.6696 -11.5098 -11.5098 -11.2997 -11.2997 -9.7191 -9.7191 -9.4576 -9.4576 -9.3618 -9.3618 -9.0117 -9.0117 -7.0414 -7.0414 -5.9025 -5.9025 -5.8515 -5.8515 -4.3278 -4.3278 -3.8701 -3.8701 -0.0914 -0.0914 0.0483 0.0483 0.3273 0.3273 0.4490 0.4490 0.5777 0.5777 0.7321 0.7321 6.3352 6.3352 6.9191 6.9191 7.5381 7.5381 8.0937 8.0937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9859 0.0210 ( 6854 PWs) bands (ev): -20.5542 -20.5542 -20.3511 -20.3511 -14.2609 -14.2609 -11.5756 -11.5756 -11.5255 -11.5255 -11.3955 -11.3955 -9.7303 -9.7303 -9.4309 -9.4309 -9.3226 -9.3226 -8.9471 -8.9471 -6.9499 -6.9499 -6.0056 -6.0056 -5.9168 -5.9168 -4.4673 -4.4673 -3.8568 -3.8568 -0.2281 -0.2281 -0.1247 -0.1247 0.3493 0.3493 0.4362 0.4362 0.5748 0.5748 0.6813 0.6813 6.8932 6.8932 7.1567 7.1567 7.7596 7.7596 8.0526 8.0526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9859 0.3572 ( 6861 PWs) bands (ev): -20.5516 -20.5516 -20.3493 -20.3493 -14.2371 -14.2371 -11.6365 -11.6365 -11.4837 -11.4837 -11.3868 -11.3868 -9.7402 -9.7402 -9.4399 -9.4399 -9.3699 -9.3699 -8.9906 -8.9906 -7.0336 -7.0336 -5.9492 -5.9492 -5.8745 -5.8745 -4.3262 -4.3262 -3.9353 -3.9353 -0.1857 -0.1857 -0.1001 -0.1001 0.2791 0.2791 0.4432 0.4432 0.5367 0.5367 0.7229 0.7229 7.0163 7.0163 7.3156 7.3156 8.0192 8.0192 8.1891 8.1891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9859 0.6935 ( 6880 PWs) bands (ev): -20.5469 -20.5469 -20.3468 -20.3468 -14.1967 -14.1967 -11.7196 -11.7196 -11.4450 -11.4450 -11.3563 -11.3563 -9.7564 -9.7564 -9.4578 -9.4578 -9.4442 -9.4442 -9.0639 -9.0639 -7.1410 -7.1410 -5.8590 -5.8590 -5.8235 -5.8235 -4.0918 -4.0918 -4.0710 -4.0710 -0.1413 -0.1413 -0.0900 -0.0900 0.2738 0.2738 0.4206 0.4206 0.5491 0.5491 0.6985 0.6985 7.1771 7.1771 7.8537 7.8537 8.1567 8.1567 8.3464 8.3464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9859-0.6515 ( 6868 PWs) bands (ev): -20.5466 -20.5466 -20.3471 -20.3471 -14.1967 -14.1967 -11.7087 -11.7087 -11.4536 -11.4536 -11.3598 -11.3598 -9.7570 -9.7570 -9.4723 -9.4723 -9.4286 -9.4286 -9.0638 -9.0638 -7.1403 -7.1403 -5.8634 -5.8634 -5.8191 -5.8191 -4.0951 -4.0951 -4.0661 -4.0661 -0.1494 -0.1494 -0.0973 -0.0973 0.2642 0.2642 0.4299 0.4299 0.5872 0.5872 0.6771 0.6771 7.1804 7.1804 7.7197 7.7197 8.0748 8.0748 8.4961 8.4961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9859-0.3153 ( 6852 PWs) bands (ev): -20.5511 -20.5511 -20.3498 -20.3498 -14.2371 -14.2371 -11.6030 -11.6030 -11.5091 -11.5091 -11.3966 -11.3966 -9.7413 -9.7413 -9.4486 -9.4486 -9.3593 -9.3593 -8.9903 -8.9903 -7.0320 -7.0320 -5.9559 -5.9559 -5.8686 -5.8686 -4.3243 -4.3243 -3.9349 -3.9349 -0.1946 -0.1946 -0.0966 -0.0966 0.2854 0.2854 0.4376 0.4376 0.5874 0.5874 0.6705 0.6705 7.0866 7.0866 7.3206 7.3206 7.7871 7.7871 8.4127 8.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6363 0.0000 ( 6860 PWs) bands (ev): -20.5564 -20.5564 -20.3487 -20.3487 -14.2623 -14.2623 -11.5594 -11.5594 -11.5008 -11.5008 -11.4382 -11.4382 -9.7360 -9.7360 -9.4193 -9.4193 -9.3242 -9.3242 -8.9509 -8.9509 -6.9455 -6.9455 -5.9940 -5.9940 -5.9176 -5.9176 -4.4761 -4.4761 -3.8583 -3.8583 -0.2699 -0.2699 -0.1293 -0.1293 0.3052 0.3052 0.4387 0.4387 0.5685 0.5685 0.7826 0.7826 6.6904 6.6904 7.3560 7.3560 7.8903 7.8903 8.0203 8.0203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6363 0.3363 ( 6846 PWs) bands (ev): -20.5531 -20.5531 -20.3476 -20.3476 -14.2385 -14.2385 -11.5643 -11.5643 -11.4889 -11.4889 -11.4586 -11.4586 -9.7483 -9.7483 -9.4361 -9.4361 -9.3596 -9.3596 -8.9939 -8.9939 -7.0263 -7.0263 -5.9439 -5.9439 -5.8726 -5.8726 -4.3307 -4.3307 -3.9386 -3.9386 -0.1967 -0.1967 -0.0836 -0.0836 0.2762 0.2762 0.4072 0.4072 0.5296 0.5296 0.7467 0.7467 7.0597 7.0597 7.3153 7.3153 8.0060 8.0060 8.2871 8.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6363 0.6725 ( 6867 PWs) bands (ev): -20.5477 -20.5477 -20.3459 -20.3459 -14.1981 -14.1981 -11.6492 -11.6492 -11.4505 -11.4505 -11.4300 -11.4300 -9.7668 -9.7668 -9.4584 -9.4584 -9.4251 -9.4251 -9.0665 -9.0665 -7.1321 -7.1321 -5.8561 -5.8561 -5.8204 -5.8204 -4.0938 -4.0938 -4.0751 -4.0751 -0.1171 -0.1171 -0.0870 -0.0870 0.2948 0.2948 0.4084 0.4084 0.5007 0.5007 0.6869 0.6869 7.1482 7.1482 7.7591 7.7591 8.0534 8.0534 8.4642 8.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6363-0.6725 ( 6867 PWs) bands (ev): -20.5477 -20.5477 -20.3459 -20.3459 -14.1981 -14.1981 -11.6492 -11.6492 -11.4505 -11.4505 -11.4300 -11.4300 -9.7668 -9.7668 -9.4584 -9.4584 -9.4251 -9.4251 -9.0665 -9.0665 -7.1321 -7.1321 -5.8561 -5.8561 -5.8204 -5.8204 -4.0938 -4.0938 -4.0751 -4.0751 -0.1171 -0.1171 -0.0870 -0.0870 0.2948 0.2948 0.4084 0.4084 0.5007 0.5007 0.6869 0.6869 7.1482 7.1482 7.7591 7.7591 8.0534 8.0534 8.4642 8.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6363-0.3363 ( 6846 PWs) bands (ev): -20.5531 -20.5531 -20.3476 -20.3476 -14.2385 -14.2385 -11.5643 -11.5643 -11.4889 -11.4889 -11.4586 -11.4586 -9.7483 -9.7483 -9.4361 -9.4361 -9.3596 -9.3596 -8.9939 -8.9939 -7.0263 -7.0263 -5.9439 -5.9439 -5.8726 -5.8726 -4.3307 -4.3307 -3.9386 -3.9386 -0.1967 -0.1967 -0.0836 -0.0836 0.2762 0.2762 0.4072 0.4072 0.5296 0.5296 0.7467 0.7467 7.0597 7.0597 7.3153 7.3153 8.0060 8.0060 8.2871 8.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5735-0.0420 ( 6862 PWs) bands (ev): -20.5556 -20.5556 -20.3496 -20.3496 -14.2617 -14.2617 -11.5779 -11.5779 -11.4912 -11.4912 -11.4285 -11.4285 -9.7336 -9.7336 -9.4298 -9.4298 -9.3171 -9.3171 -8.9503 -8.9503 -6.9473 -6.9473 -5.9939 -5.9939 -5.9217 -5.9217 -4.4727 -4.4727 -3.8577 -3.8577 -0.2663 -0.2663 -0.1123 -0.1123 0.3088 0.3088 0.4563 0.4563 0.5514 0.5514 0.7561 0.7561 6.7440 6.7440 7.3729 7.3729 7.6015 7.6015 8.2145 8.2145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5735 0.2943 ( 6856 PWs) bands (ev): -20.5528 -20.5528 -20.3480 -20.3480 -14.2379 -14.2379 -11.6193 -11.6193 -11.4741 -11.4741 -11.4154 -11.4154 -9.7444 -9.7444 -9.4332 -9.4332 -9.3688 -9.3688 -8.9930 -8.9930 -7.0300 -7.0300 -5.9451 -5.9451 -5.8739 -5.8739 -4.3303 -4.3303 -3.9373 -3.9373 -0.1802 -0.1802 -0.0967 -0.0967 0.2701 0.2701 0.4289 0.4289 0.5144 0.5144 0.7517 0.7517 7.0279 7.0279 7.4600 7.4600 7.7345 7.7345 8.5111 8.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5735 0.6305 ( 6867 PWs) bands (ev): -20.5476 -20.5476 -20.3461 -20.3461 -14.1975 -14.1975 -11.6873 -11.6873 -11.4468 -11.4468 -11.3915 -11.3915 -9.7625 -9.7625 -9.4529 -9.4529 -9.4382 -9.4382 -9.0657 -9.0657 -7.1359 -7.1359 -5.8562 -5.8562 -5.8232 -5.8232 -4.0947 -4.0947 -4.0722 -4.0722 -0.1150 -0.1150 -0.0886 -0.0886 0.3024 0.3024 0.4052 0.4052 0.4972 0.4972 0.6915 0.6915 7.3263 7.3263 7.7951 7.7951 7.9285 7.9285 8.2657 8.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5735-0.7145 ( 6876 PWs) bands (ev): -20.5472 -20.5472 -20.3465 -20.3465 -14.1976 -14.1976 -11.6658 -11.6658 -11.4638 -11.4638 -11.3978 -11.3978 -9.7632 -9.7632 -9.4775 -9.4775 -9.4115 -9.4115 -9.0661 -9.0661 -7.1348 -7.1348 -5.8615 -5.8615 -5.8174 -5.8174 -4.0976 -4.0976 -4.0673 -4.0673 -0.1340 -0.1340 -0.0957 -0.0957 0.2718 0.2718 0.4235 0.4235 0.5634 0.5634 0.6674 0.6674 7.1254 7.1254 7.8039 7.8039 8.0759 8.0759 8.3704 8.3704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5735-0.3782 ( 6864 PWs) bands (ev): -20.5521 -20.5521 -20.3487 -20.3487 -14.2380 -14.2380 -11.5421 -11.5421 -11.5263 -11.5263 -11.4432 -11.4432 -9.7459 -9.7459 -9.4538 -9.4538 -9.3449 -9.3449 -8.9935 -8.9935 -7.0277 -7.0277 -5.9477 -5.9477 -5.8721 -5.8721 -4.3270 -4.3270 -3.9373 -3.9373 -0.2065 -0.2065 -0.0836 -0.0836 0.2802 0.2802 0.4329 0.4329 0.5485 0.5485 0.7094 0.7094 6.9873 6.9873 7.4917 7.4917 7.7672 7.7672 8.4324 8.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2239-0.0630 ( 6862 PWs) bands (ev): -20.5590 -20.5590 -20.3552 -20.3552 -14.2705 -14.2705 -11.5892 -11.5892 -11.4597 -11.4597 -11.3611 -11.3611 -9.7373 -9.7373 -9.4395 -9.4395 -9.3841 -9.3841 -8.9999 -8.9999 -6.9577 -6.9577 -5.9413 -5.9413 -5.8942 -5.8942 -4.4709 -4.4709 -3.7794 -3.7794 -0.0770 -0.0770 0.1256 0.1256 0.3891 0.3891 0.4688 0.4688 0.6569 0.6569 0.7594 0.7594 5.9718 5.9718 6.7093 6.7093 7.4831 7.4831 7.8226 7.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2239 0.2733 ( 6848 PWs) bands (ev): -20.5566 -20.5566 -20.3523 -20.3523 -14.2462 -14.2462 -11.7388 -11.7388 -11.4654 -11.4654 -11.2670 -11.2670 -9.7111 -9.7111 -9.4365 -9.4365 -9.3943 -9.3943 -9.0128 -9.0128 -7.0473 -7.0473 -5.8879 -5.8879 -5.8628 -5.8628 -4.3372 -4.3372 -3.8687 -3.8687 -0.1063 -0.1063 0.0446 0.0446 0.3357 0.3357 0.3998 0.3998 0.5910 0.5910 0.7986 0.7986 6.3532 6.3532 7.1013 7.1013 7.4868 7.4868 8.1262 8.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2239 0.6095 ( 6851 PWs) bands (ev): -20.5510 -20.5510 -20.3496 -20.3496 -14.2049 -14.2049 -11.8702 -11.8702 -11.4970 -11.4970 -11.2118 -11.2118 -9.6738 -9.6738 -9.4217 -9.4217 -9.4094 -9.4094 -9.0371 -9.0371 -7.1582 -7.1582 -5.8346 -5.8346 -5.8003 -5.8003 -4.1111 -4.1111 -4.0184 -4.0184 -0.1784 -0.1784 -0.1298 -0.1298 0.2712 0.2712 0.4247 0.4247 0.5213 0.5213 0.7538 0.7538 7.1521 7.1521 7.3131 7.3131 7.6566 7.6566 7.9990 7.9990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2239-0.7355 ( 6851 PWs) bands (ev): -20.5500 -20.5500 -20.3508 -20.3508 -14.2051 -14.2051 -11.8452 -11.8452 -11.5106 -11.5106 -11.2281 -11.2281 -9.6786 -9.6786 -9.4459 -9.4459 -9.3781 -9.3781 -9.0365 -9.0365 -7.1554 -7.1554 -5.8412 -5.8412 -5.7938 -5.7938 -4.1081 -4.1081 -4.0174 -4.0174 -0.1843 -0.1843 -0.1313 -0.1313 0.2769 0.2769 0.4478 0.4478 0.5669 0.5669 0.6787 0.6787 7.0028 7.0028 7.1795 7.1795 7.6682 7.6682 8.2480 8.2480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2239-0.3992 ( 6866 PWs) bands (ev): -20.5549 -20.5549 -20.3543 -20.3543 -14.2463 -14.2463 -11.6696 -11.6696 -11.5098 -11.5098 -11.2997 -11.2997 -9.7191 -9.7191 -9.4576 -9.4576 -9.3618 -9.3618 -9.0117 -9.0117 -7.0414 -7.0414 -5.9025 -5.9025 -5.8515 -5.8515 -4.3278 -4.3278 -3.8701 -3.8701 -0.0914 -0.0914 0.0483 0.0483 0.3273 0.3273 0.4490 0.4490 0.5777 0.5777 0.7321 0.7321 6.3352 6.3352 6.9191 6.9191 7.5381 7.5381 8.0937 8.0937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1257-0.0840 ( 6874 PWs) bands (ev): -20.5597 -20.5597 -20.3602 -20.3602 -14.2749 -14.2749 -11.6146 -11.6146 -11.4212 -11.4212 -11.3165 -11.3165 -9.7345 -9.7345 -9.4460 -9.4460 -9.4362 -9.4362 -9.0271 -9.0271 -6.9667 -6.9667 -5.9242 -5.9242 -5.8671 -5.8671 -4.4646 -4.4646 -3.7289 -3.7289 -0.0005 -0.0005 0.2665 0.2665 0.4273 0.4273 0.5480 0.5480 0.7125 0.7125 0.8237 0.8237 5.5035 5.5036 6.2093 6.2093 7.1532 7.1532 7.8568 7.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1257 0.2523 ( 6847 PWs) bands (ev): -20.5573 -20.5573 -20.3568 -20.3568 -14.2505 -14.2505 -11.7814 -11.7814 -11.4710 -11.4710 -11.1942 -11.1942 -9.6817 -9.6817 -9.4363 -9.4363 -9.4236 -9.4236 -9.0243 -9.0243 -7.0597 -7.0597 -5.8797 -5.8797 -5.8331 -5.8331 -4.3354 -4.3354 -3.8239 -3.8239 -0.0750 -0.0750 0.0744 0.0744 0.4135 0.4135 0.4712 0.4712 0.6666 0.6666 0.7735 0.7735 5.9925 5.9925 6.6097 6.6097 7.1209 7.1209 8.2158 8.2158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1257 0.5886 ( 6844 PWs) bands (ev): -20.5522 -20.5522 -20.3528 -20.3528 -14.2087 -14.2087 -11.9492 -11.9492 -11.5345 -11.5345 -11.1227 -11.1227 -9.6069 -9.6069 -9.4097 -9.4097 -9.4017 -9.4017 -9.0184 -9.0184 -7.1757 -7.1757 -5.8385 -5.8385 -5.7717 -5.7717 -4.1200 -4.1200 -3.9822 -3.9822 -0.2565 -0.2565 -0.2036 -0.2036 0.3418 0.3418 0.4539 0.4539 0.5834 0.5834 0.7613 0.7613 6.7642 6.7642 6.8640 6.8640 7.3946 7.3946 7.9368 7.9368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1257-0.7565 ( 6847 PWs) bands (ev): -20.5514 -20.5514 -20.3537 -20.3537 -14.2088 -14.2088 -11.9339 -11.9339 -11.5433 -11.5433 -11.1329 -11.1329 -9.6142 -9.6142 -9.4069 -9.4069 -9.3959 -9.3959 -9.0174 -9.0174 -7.1737 -7.1737 -5.8394 -5.8394 -5.7714 -5.7714 -4.1167 -4.1167 -3.9835 -3.9835 -0.2352 -0.2352 -0.2003 -0.2003 0.3940 0.3940 0.4157 0.4157 0.6228 0.6228 0.6693 0.6693 6.6609 6.6609 6.9176 6.9176 7.3531 7.3531 8.0707 8.0707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1257-0.4202 ( 6875 PWs) bands (ev): -20.5560 -20.5560 -20.3583 -20.3583 -14.2506 -14.2506 -11.7407 -11.7407 -11.4988 -11.4988 -11.2134 -11.2134 -9.6916 -9.6916 -9.4285 -9.4285 -9.4194 -9.4194 -9.0227 -9.0227 -7.0553 -7.0553 -5.8833 -5.8833 -5.8327 -5.8327 -4.3277 -4.3277 -3.8258 -3.8258 -0.0497 -0.0497 0.0989 0.0989 0.4062 0.4062 0.4965 0.4965 0.6238 0.6238 0.7317 0.7317 6.0062 6.0062 6.4672 6.4672 7.1453 7.1453 8.2872 8.2872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2727 0.0000 ( 6860 PWs) bands (ev): -20.5567 -20.5567 -20.3577 -20.3577 -14.2690 -14.2690 -11.6079 -11.6079 -11.4637 -11.4637 -11.3365 -11.3365 -9.7311 -9.7311 -9.4418 -9.4418 -9.3944 -9.3944 -8.9945 -8.9945 -6.9619 -6.9619 -5.9563 -5.9563 -5.8902 -5.8902 -4.4610 -4.4610 -3.7778 -3.7778 -0.0146 -0.0146 0.1155 0.1155 0.4218 0.4218 0.4795 0.4795 0.6144 0.6144 0.7036 0.7036 6.0850 6.0850 6.4981 6.4981 7.4623 7.4623 8.0208 8.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2727 0.3363 ( 6840 PWs) bands (ev): -20.5540 -20.5540 -20.3552 -20.3552 -14.2449 -14.2449 -11.7291 -11.7291 -11.4876 -11.4876 -11.2538 -11.2538 -9.7069 -9.7069 -9.4540 -9.4540 -9.3869 -9.3869 -9.0076 -9.0076 -7.0507 -7.0507 -5.9053 -5.9053 -5.8548 -5.8548 -4.3266 -4.3266 -3.8668 -3.8668 -0.0608 -0.0608 0.0157 0.0157 0.3288 0.3288 0.4728 0.4728 0.5854 0.5854 0.7224 0.7224 6.3938 6.3938 6.8500 6.8500 7.4459 7.4459 8.3485 8.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2727 0.6725 ( 6852 PWs) bands (ev): -20.5495 -20.5495 -20.3513 -20.3513 -14.2037 -14.2037 -11.8833 -11.8833 -11.5076 -11.5076 -11.1816 -11.1816 -9.6638 -9.6638 -9.4444 -9.4444 -9.4052 -9.4052 -9.0332 -9.0332 -7.1651 -7.1651 -5.8416 -5.8416 -5.7991 -5.7991 -4.1073 -4.1073 -4.0149 -4.0149 -0.1856 -0.1856 -0.1494 -0.1494 0.2786 0.2786 0.4378 0.4378 0.5820 0.5820 0.7217 0.7217 7.0275 7.0275 7.1894 7.1894 7.6315 7.6315 8.1840 8.1840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2727-0.6725 ( 6852 PWs) bands (ev): -20.5495 -20.5495 -20.3513 -20.3513 -14.2037 -14.2037 -11.8833 -11.8833 -11.5076 -11.5076 -11.1816 -11.1816 -9.6638 -9.6638 -9.4444 -9.4444 -9.4052 -9.4052 -9.0332 -9.0332 -7.1651 -7.1651 -5.8416 -5.8416 -5.7991 -5.7991 -4.1073 -4.1073 -4.0149 -4.0149 -0.1856 -0.1856 -0.1494 -0.1494 0.2786 0.2786 0.4378 0.4378 0.5820 0.5820 0.7217 0.7217 7.0275 7.0275 7.1894 7.1894 7.6315 7.6315 8.1840 8.1840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2727-0.3363 ( 6840 PWs) bands (ev): -20.5540 -20.5540 -20.3552 -20.3552 -14.2449 -14.2449 -11.7291 -11.7291 -11.4876 -11.4876 -11.2538 -11.2538 -9.7069 -9.7069 -9.4540 -9.4540 -9.3869 -9.3869 -9.0076 -9.0076 -7.0507 -7.0507 -5.9053 -5.9053 -5.8548 -5.8548 -4.3266 -4.3266 -3.8668 -3.8668 -0.0608 -0.0608 0.0157 0.0157 0.3288 0.3288 0.4728 0.4728 0.5854 0.5854 0.7224 0.7224 6.3938 6.3938 6.8500 6.8500 7.4459 7.4459 8.3485 8.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9231-0.0210 ( 6854 PWs) bands (ev): -20.5542 -20.5542 -20.3511 -20.3511 -14.2609 -14.2609 -11.5756 -11.5756 -11.5255 -11.5255 -11.3955 -11.3955 -9.7303 -9.7303 -9.4309 -9.4309 -9.3226 -9.3226 -8.9471 -8.9471 -6.9499 -6.9499 -6.0056 -6.0056 -5.9168 -5.9168 -4.4673 -4.4673 -3.8568 -3.8568 -0.2281 -0.2281 -0.1247 -0.1247 0.3493 0.3493 0.4362 0.4362 0.5748 0.5748 0.6813 0.6813 6.8932 6.8932 7.1567 7.1567 7.7596 7.7596 8.0526 8.0526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9231 0.3153 ( 6852 PWs) bands (ev): -20.5511 -20.5511 -20.3498 -20.3498 -14.2371 -14.2371 -11.6030 -11.6030 -11.5091 -11.5091 -11.3966 -11.3966 -9.7413 -9.7413 -9.4486 -9.4486 -9.3593 -9.3593 -8.9903 -8.9903 -7.0320 -7.0320 -5.9559 -5.9559 -5.8686 -5.8686 -4.3243 -4.3243 -3.9349 -3.9349 -0.1946 -0.1946 -0.0966 -0.0966 0.2854 0.2854 0.4376 0.4376 0.5874 0.5874 0.6705 0.6705 7.0866 7.0866 7.3206 7.3206 7.7871 7.7871 8.4127 8.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9231 0.6515 ( 6868 PWs) bands (ev): -20.5466 -20.5466 -20.3471 -20.3471 -14.1967 -14.1967 -11.7087 -11.7087 -11.4536 -11.4536 -11.3598 -11.3598 -9.7570 -9.7570 -9.4723 -9.4723 -9.4286 -9.4286 -9.0638 -9.0638 -7.1403 -7.1403 -5.8634 -5.8634 -5.8191 -5.8191 -4.0951 -4.0951 -4.0661 -4.0661 -0.1494 -0.1494 -0.0973 -0.0973 0.2642 0.2642 0.4299 0.4299 0.5872 0.5872 0.6771 0.6771 7.1804 7.1804 7.7197 7.7197 8.0748 8.0748 8.4961 8.4961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9231-0.6935 ( 6880 PWs) bands (ev): -20.5469 -20.5469 -20.3468 -20.3468 -14.1967 -14.1967 -11.7196 -11.7196 -11.4450 -11.4450 -11.3563 -11.3563 -9.7564 -9.7564 -9.4578 -9.4578 -9.4442 -9.4442 -9.0639 -9.0639 -7.1410 -7.1410 -5.8590 -5.8590 -5.8235 -5.8235 -4.0918 -4.0918 -4.0710 -4.0710 -0.1413 -0.1413 -0.0900 -0.0900 0.2738 0.2738 0.4206 0.4206 0.5491 0.5491 0.6985 0.6985 7.1771 7.1771 7.8537 7.8537 8.1567 8.1567 8.3464 8.3464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9231-0.3572 ( 6861 PWs) bands (ev): -20.5516 -20.5516 -20.3493 -20.3493 -14.2371 -14.2371 -11.6365 -11.6365 -11.4837 -11.4837 -11.3868 -11.3868 -9.7402 -9.7402 -9.4399 -9.4399 -9.3699 -9.3699 -8.9906 -8.9906 -7.0336 -7.0336 -5.9492 -5.9492 -5.8745 -5.8745 -4.3262 -4.3262 -3.9353 -3.9353 -0.1857 -0.1857 -0.1001 -0.1001 0.2791 0.2791 0.4432 0.4432 0.5367 0.5367 0.7229 0.7229 7.0163 7.0163 7.3156 7.3156 8.0192 8.0192 8.1891 8.1891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.2552 ev ! total energy = -137.02472385 Ry Harris-Foulkes estimate = -137.02472385 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.53553815 Ry hartree contribution = 52.77964888 Ry xc contribution = -46.66848592 Ry ewald contribution = -63.60034866 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file H5CBrN.save init_run : 4.90s CPU 5.16s WALL ( 1 calls) electrons : 112.14s CPU 115.27s WALL ( 1 calls) Called by init_run: wfcinit : 4.54s CPU 4.76s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 96.32s CPU 98.87s WALL ( 9 calls) sum_band : 15.39s CPU 15.52s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.09s WALL ( 10 calls) newd : 0.23s CPU 0.24s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 1197 calls) cegterg : 94.79s CPU 95.68s WALL ( 567 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.32s WALL ( 567 calls) addusdens : 0.22s CPU 0.22s WALL ( 9 calls) Called by *egterg: h_psi : 77.46s CPU 78.28s WALL ( 2411 calls) s_psi : 1.31s CPU 1.24s WALL ( 2411 calls) g_psi : 0.13s CPU 0.12s WALL ( 1781 calls) cdiaghg : 12.71s CPU 12.64s WALL ( 2348 calls) cegterg:over : 2.20s CPU 2.36s WALL ( 1781 calls) cegterg:upda : 2.02s CPU 2.10s WALL ( 1781 calls) cegterg:last : 0.60s CPU 0.66s WALL ( 567 calls) cdiaghg:chol : 0.75s CPU 0.76s WALL ( 2348 calls) cdiaghg:inve : 0.53s CPU 0.45s WALL ( 2348 calls) cdiaghg:para : 0.75s CPU 0.72s WALL ( 4696 calls) Called by h_psi: h_psi:vloc : 73.54s CPU 74.24s WALL ( 2411 calls) h_psi:vnl : 3.70s CPU 3.81s WALL ( 2411 calls) add_vuspsi : 1.39s CPU 1.44s WALL ( 2411 calls) General routines calbec : 3.01s CPU 3.04s WALL ( 2978 calls) fft : 0.19s CPU 0.18s WALL ( 294 calls) ffts : 0.03s CPU 0.03s WALL ( 76 calls) fftw : 80.59s CPU 81.10s WALL ( 382568 calls) interpolate : 0.08s CPU 0.08s WALL ( 76 calls) Parallel routines fft_scatter : 20.82s CPU 21.05s WALL ( 382938 calls) PWSCF : 2m 1.81s CPU 2m11.52s WALL This run was terminated on: 16:58:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=