Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:20:28 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 35 17 5 2075 741 117 Max 36 18 6 2080 760 124 Sum 1265 641 185 74793 27087 4331 bravais-lattice index = 14 lattice parameter (alat) = 6.2833 a.u. unit-cell volume = 549.7047 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 6.283339 celldm(2)= 1.000000 celldm(3)= 2.215940 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.215940 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.451276 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 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 atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Sc 11.00 44.95590 Sc( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1504253), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1504253), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1504253), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1504253), wk = 0.0272109 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.1428571 0.1504253), wk = 0.0272109 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.2857143 0.1504253), wk = 0.0272109 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.4285714 0.1504253), wk = 0.0272109 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 16) = ( 0.2857143 0.2857143 0.1504253), wk = 0.0272109 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0272109 k( 18) = ( 0.2857143 0.4285714 0.1504253), wk = 0.0272109 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 20) = ( 0.4285714 0.4285714 0.1504253), wk = 0.0272109 k( 21) = ( 0.0000000 -0.1428571 0.1504253), wk = 0.0272109 k( 22) = ( 0.0000000 -0.2857143 0.1504253), wk = 0.0272109 k( 23) = ( 0.0000000 -0.4285714 0.1504253), wk = 0.0272109 k( 24) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0136054 k( 25) = ( 0.1428571 -0.1428571 0.1504253), wk = 0.0136054 k( 26) = ( -0.1428571 0.1428571 0.1504253), wk = 0.0136054 k( 27) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0272109 k( 28) = ( -0.1428571 -0.2857143 0.1504253), wk = 0.0272109 k( 29) = ( 0.2857143 -0.1428571 0.1504253), wk = 0.0272109 k( 30) = ( -0.2857143 0.1428571 0.1504253), wk = 0.0272109 k( 31) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0272109 k( 32) = ( -0.1428571 -0.4285714 0.1504253), wk = 0.0272109 k( 33) = ( 0.4285714 -0.1428571 0.1504253), wk = 0.0272109 k( 34) = ( -0.4285714 0.1428571 0.1504253), wk = 0.0272109 k( 35) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.2857143 0.1504253), wk = 0.0136054 k( 37) = ( -0.2857143 0.2857143 0.1504253), wk = 0.0136054 k( 38) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0272109 k( 39) = ( -0.2857143 -0.4285714 0.1504253), wk = 0.0272109 k( 40) = ( 0.4285714 -0.2857143 0.1504253), wk = 0.0272109 k( 41) = ( -0.4285714 0.2857143 0.1504253), wk = 0.0272109 k( 42) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0136054 k( 43) = ( 0.4285714 -0.4285714 0.1504253), wk = 0.0136054 k( 44) = ( -0.4285714 0.4285714 0.1504253), wk = 0.0136054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0272109 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0272109 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0272109 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0272109 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0272109 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0136054 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0272109 k( 21) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0272109 k( 22) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0272109 k( 23) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0272109 k( 24) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0136054 k( 25) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 26) = ( -0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 27) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0272109 k( 28) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0272109 k( 29) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0272109 k( 30) = ( -0.2857143 0.1428571 0.3333333), wk = 0.0272109 k( 31) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0272109 k( 32) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0272109 k( 33) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0272109 k( 34) = ( -0.4285714 0.1428571 0.3333333), wk = 0.0272109 k( 35) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 37) = ( -0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 38) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0272109 k( 39) = ( -0.2857143 -0.4285714 0.3333333), wk = 0.0272109 k( 40) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0272109 k( 41) = ( -0.4285714 0.2857143 0.3333333), wk = 0.0272109 k( 42) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0136054 k( 43) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 44) = ( -0.4285714 0.4285714 0.3333333), wk = 0.0136054 Dense grid: 74793 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 27087 G-vectors FFT dimensions: ( 30, 30, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 216, 70) NL pseudopotentials 0.32 Mb ( 108, 192) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2077) G-vector shells 0.01 Mb ( 1056) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 216, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.41 Mb ( 192, 2, 70) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 57.99421, renormalised to 58.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 46.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 10.7 secs total energy = -446.17799193 Ry Harris-Foulkes estimate = -446.94476596 Ry estimated scf accuracy < 1.01421407 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 5.4 total cpu time spent up to now is 21.0 secs total energy = -445.66591375 Ry Harris-Foulkes estimate = -447.46368870 Ry estimated scf accuracy < 5.54564532 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 5.4 total cpu time spent up to now is 31.7 secs total energy = -444.66990033 Ry Harris-Foulkes estimate = -447.82984746 Ry estimated scf accuracy < 37.34226269 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 5.0 total cpu time spent up to now is 41.0 secs total energy = -446.72899689 Ry Harris-Foulkes estimate = -446.75960298 Ry estimated scf accuracy < 0.23151071 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 1.3 total cpu time spent up to now is 45.6 secs total energy = -446.73069761 Ry Harris-Foulkes estimate = -446.74028466 Ry estimated scf accuracy < 0.12179155 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 50.0 secs total energy = -446.72123313 Ry Harris-Foulkes estimate = -446.73298580 Ry estimated scf accuracy < 0.07929538 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.1 total cpu time spent up to now is 54.4 secs total energy = -446.72386652 Ry Harris-Foulkes estimate = -446.72481064 Ry estimated scf accuracy < 0.00940990 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 5.8 total cpu time spent up to now is 64.8 secs total energy = -446.72960695 Ry Harris-Foulkes estimate = -446.73002038 Ry estimated scf accuracy < 0.00365107 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-06, avg # of iterations = 1.1 total cpu time spent up to now is 69.1 secs total energy = -446.72895773 Ry Harris-Foulkes estimate = -446.72967681 Ry estimated scf accuracy < 0.00139037 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 4.5 total cpu time spent up to now is 77.9 secs total energy = -446.72954696 Ry Harris-Foulkes estimate = -446.72963155 Ry estimated scf accuracy < 0.00059846 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 82.2 secs total energy = -446.72946329 Ry Harris-Foulkes estimate = -446.72956332 Ry estimated scf accuracy < 0.00043100 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-07, avg # of iterations = 2.8 total cpu time spent up to now is 87.3 secs total energy = -446.72948791 Ry Harris-Foulkes estimate = -446.72949762 Ry estimated scf accuracy < 0.00006338 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 4.3 total cpu time spent up to now is 93.4 secs total energy = -446.72949206 Ry Harris-Foulkes estimate = -446.72949511 Ry estimated scf accuracy < 0.00002628 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-08, avg # of iterations = 3.5 total cpu time spent up to now is 99.1 secs total energy = -446.72949198 Ry Harris-Foulkes estimate = -446.72949399 Ry estimated scf accuracy < 0.00001249 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.15E-08, avg # of iterations = 4.8 total cpu time spent up to now is 105.7 secs total energy = -446.72949337 Ry Harris-Foulkes estimate = -446.72949377 Ry estimated scf accuracy < 0.00000313 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-09, avg # of iterations = 4.4 total cpu time spent up to now is 112.3 secs total energy = -446.72949359 Ry Harris-Foulkes estimate = -446.72949388 Ry estimated scf accuracy < 0.00000100 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 4.3 total cpu time spent up to now is 118.9 secs total energy = -446.72949377 Ry Harris-Foulkes estimate = -446.72949379 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.7 total cpu time spent up to now is 127.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3415 PWs) bands (ev): -35.9069 -35.9069 -35.8904 -35.8904 -14.8782 -14.8782 -14.8119 -14.8119 -14.4020 -14.4020 -14.3288 -14.3288 -14.3123 -14.3123 -14.2953 -14.2953 -1.9993 -1.9993 -1.2606 -1.2606 2.6244 2.6244 4.7515 4.7515 7.0359 7.0359 7.9035 7.9035 7.9359 7.9359 8.4722 8.4722 8.9719 8.9719 9.2785 9.2785 9.2806 9.2806 10.3753 10.3753 10.9294 10.9294 11.8649 11.8649 11.9219 11.9219 12.1625 12.1625 12.3086 12.3086 12.7228 12.7228 12.7357 12.7357 12.9427 12.9427 13.0408 13.0408 13.0443 13.0443 13.4807 13.4807 13.5807 13.5807 15.9729 15.9729 16.0412 16.0412 16.2758 16.2758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1504 ( 3348 PWs) bands (ev): -35.9068 -35.9068 -35.8905 -35.8905 -14.8765 -14.8765 -14.8130 -14.8130 -14.3997 -14.3997 -14.3288 -14.3288 -14.3148 -14.3148 -14.2950 -14.2950 -1.8891 -1.8891 -1.4021 -1.4021 2.8001 2.8001 4.3551 4.3551 7.3089 7.3089 7.9125 7.9125 7.9456 7.9456 8.8372 8.8372 8.9721 8.9721 9.2839 9.2839 9.2851 9.2851 10.4840 10.4840 10.9682 10.9682 11.5620 11.5620 11.8688 11.8688 11.9180 11.9180 12.1370 12.1370 12.1438 12.1438 12.1685 12.1685 12.9332 12.9332 13.0386 13.0386 14.0098 14.0098 14.1464 14.1464 14.1617 14.1617 15.5827 15.5827 15.5975 15.5975 16.0256 16.0256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3368 PWs) bands (ev): -35.9025 -35.9025 -35.8877 -35.8877 -14.8849 -14.8849 -14.8277 -14.8277 -14.4089 -14.4089 -14.3510 -14.3510 -14.3267 -14.3267 -14.3005 -14.3005 -1.8291 -1.8291 -1.1469 -1.1469 2.8234 2.8234 4.7881 4.7881 6.9178 6.9178 7.9105 7.9105 7.9409 7.9409 8.4420 8.4420 8.6930 8.6930 9.0939 9.0939 9.1299 9.1299 10.3725 10.3725 11.0248 11.0248 11.4289 11.4289 11.7595 11.7595 11.8213 11.8213 12.0945 12.0945 12.2585 12.2585 12.2747 12.2747 12.4007 12.4007 12.8051 12.8051 13.4165 13.4165 14.1890 14.1890 14.3839 14.3839 15.8600 15.8600 16.0978 16.0978 16.4187 16.4187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1504 ( 3366 PWs) bands (ev): -35.9025 -35.9025 -35.8878 -35.8878 -14.8838 -14.8838 -14.8287 -14.8287 -14.4071 -14.4071 -14.3520 -14.3520 -14.3269 -14.3269 -14.3013 -14.3013 -1.7283 -1.7283 -1.2726 -1.2726 2.9850 2.9850 4.3982 4.3982 7.3045 7.3045 7.7722 7.7722 7.9436 7.9436 8.6812 8.6812 8.8649 8.8649 9.0976 9.0976 9.1330 9.1330 10.3390 10.3390 11.0268 11.0268 11.2195 11.2195 11.4105 11.4105 11.7455 11.7455 11.8326 11.8326 12.0179 12.0179 12.2947 12.2947 12.6433 12.6433 13.2974 13.2974 13.9231 13.9231 14.0688 14.0688 14.6387 14.6387 15.1375 15.1375 15.4227 15.4227 16.5554 16.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1828 0.1828 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 0.2857-0.0000 ( 3392 PWs) bands (ev): -35.8924 -35.8924 -35.8821 -35.8821 -14.9084 -14.9084 -14.8729 -14.8729 -14.4433 -14.4433 -14.4014 -14.4014 -14.3344 -14.3344 -14.2973 -14.2973 -1.3973 -1.3973 -0.8940 -0.8940 3.3600 3.3600 4.8012 4.8012 6.5263 6.5263 7.3735 7.3735 7.9853 7.9853 8.0780 8.0780 8.6189 8.6189 8.7224 8.7224 9.5056 9.5056 10.2186 10.2186 10.6903 10.6903 11.1607 11.1607 11.2779 11.2779 11.4104 11.4104 11.5047 11.5047 11.6054 11.6054 11.6744 11.6744 11.7037 11.7037 12.9995 12.9995 13.9906 13.9906 15.0663 15.0663 15.3424 15.3424 15.5926 15.5926 16.3209 16.3209 16.4010 16.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1504 ( 3389 PWs) bands (ev): -35.8923 -35.8923 -35.8822 -35.8822 -14.9080 -14.9080 -14.8735 -14.8735 -14.4425 -14.4425 -14.4022 -14.4022 -14.3337 -14.3337 -14.2979 -14.2979 -1.3230 -1.3230 -0.9758 -0.9758 3.4632 3.4632 4.4476 4.4476 6.9282 6.9282 7.4548 7.4548 7.9736 7.9736 7.9967 7.9967 8.7241 8.7241 8.7777 8.7777 9.5085 9.5085 10.1034 10.1034 10.5661 10.5661 10.9575 10.9575 11.2313 11.2313 11.3322 11.3322 11.4095 11.4095 11.6043 11.6043 11.8654 11.8654 12.0582 12.0582 12.7801 12.7801 14.4585 14.4585 14.5744 14.5744 15.3149 15.3149 15.6166 15.6167 15.6681 15.6681 16.4848 16.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3378 PWs) bands (ev): -35.8828 -35.8828 -35.8791 -35.8791 -14.9331 -14.9331 -14.9216 -14.9216 -14.4626 -14.4626 -14.4469 -14.4469 -14.3156 -14.3156 -14.3011 -14.3011 -0.9358 -0.9358 -0.7445 -0.7445 4.0429 4.0429 4.5812 4.5812 6.1939 6.1939 6.4406 6.4406 8.1084 8.1084 8.3455 8.3455 8.4038 8.4038 8.6364 8.6364 9.9867 9.9867 10.0658 10.0658 10.1706 10.1706 10.7529 10.7529 10.9649 10.9649 11.0034 11.0034 11.2438 11.2438 11.2803 11.2803 11.3253 11.3253 11.3601 11.3601 13.4641 13.4641 14.2082 14.2082 14.7920 14.7920 15.7423 15.7423 16.2438 16.2438 16.3246 16.3246 16.6375 16.6375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.1504 ( 3381 PWs) bands (ev): -35.8828 -35.8828 -35.8791 -35.8791 -14.9331 -14.9331 -14.9219 -14.9219 -14.4623 -14.4623 -14.4471 -14.4471 -14.3151 -14.3151 -14.3011 -14.3011 -0.9029 -0.9029 -0.7668 -0.7668 3.9991 3.9991 4.3389 4.3389 6.5307 6.5307 6.6948 6.6948 8.1131 8.1131 8.2445 8.2445 8.3544 8.3544 8.5385 8.5385 10.0517 10.0517 10.1046 10.1046 10.3236 10.3236 10.7606 10.7606 10.8826 10.8826 10.9984 10.9984 11.0897 11.0897 11.1521 11.1521 11.2276 11.2276 11.3315 11.3315 13.4478 13.4478 14.1009 14.1009 15.1901 15.1901 15.9478 15.9478 16.2886 16.2886 16.3161 16.3161 16.4035 16.4035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1429-0.0000 ( 3356 PWs) bands (ev): -35.8983 -35.8983 -35.8850 -35.8850 -14.8907 -14.8907 -14.8410 -14.8410 -14.4060 -14.4060 -14.3741 -14.3741 -14.3384 -14.3384 -14.3171 -14.3171 -1.6793 -1.6793 -1.0545 -1.0545 3.0079 3.0079 4.8347 4.8347 6.8241 6.8241 7.9041 7.9041 7.9856 7.9856 8.4244 8.4244 8.4394 8.4394 8.7913 8.7913 9.2140 9.2140 10.3172 10.3172 11.0055 11.0055 11.0632 11.0632 11.6136 11.6136 11.6837 11.6837 11.7900 11.7900 11.8195 11.8195 12.0566 12.0566 12.6375 12.6375 12.9645 12.9645 13.1989 13.1989 14.7223 14.7223 15.0538 15.0538 15.8323 15.8323 15.9850 15.9850 16.1749 16.1749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1504 ( 3367 PWs) bands (ev): -35.8983 -35.8983 -35.8850 -35.8850 -14.8899 -14.8899 -14.8418 -14.8418 -14.4045 -14.4045 -14.3750 -14.3750 -14.3380 -14.3380 -14.3184 -14.3184 -1.5870 -1.5870 -1.1660 -1.1660 3.1525 3.1525 4.4588 4.4588 7.2380 7.2380 7.7265 7.7265 7.9852 7.9852 8.4587 8.4587 8.6948 8.6948 8.9157 8.9157 9.2168 9.2168 10.1782 10.1782 10.9055 10.9055 11.0699 11.0699 11.2158 11.2158 11.4642 11.4642 11.7033 11.7033 11.9069 11.9069 12.4428 12.4428 12.5612 12.5612 13.1569 13.1569 13.6198 13.6198 14.5206 14.5206 14.8614 14.8614 15.5036 15.5036 15.6077 15.6077 16.2724 16.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 = 0.1429 0.2857-0.0000 ( 3385 PWs) bands (ev): -35.8885 -35.8885 -35.8792 -35.8792 -14.9110 -14.9110 -14.8799 -14.8799 -14.4380 -14.4380 -14.4086 -14.4086 -14.3599 -14.3599 -14.3192 -14.3192 -1.3039 -1.3039 -0.8531 -0.8531 3.5028 3.5028 4.8681 4.8681 6.5224 6.5224 7.4015 7.4015 7.9880 7.9880 8.1365 8.1365 8.3013 8.3013 8.7658 8.7658 9.5085 9.5085 10.0767 10.0767 10.5630 10.5630 10.8214 10.8214 11.2103 11.2103 11.2663 11.2663 11.4668 11.4668 11.5718 11.5718 11.7171 11.7171 12.1224 12.1224 13.0627 13.0627 13.6172 13.6172 14.9538 14.9538 15.4008 15.4008 15.6946 15.6946 15.9287 15.9287 16.5128 16.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1504 ( 3375 PWs) bands (ev): -35.8884 -35.8884 -35.8793 -35.8793 -14.9107 -14.9107 -14.8804 -14.8804 -14.4376 -14.4376 -14.4092 -14.4092 -14.3588 -14.3588 -14.3198 -14.3198 -1.2357 -1.2357 -0.9259 -0.9259 3.5859 3.5859 4.5466 4.5466 6.8850 6.8850 7.4642 7.4642 7.9672 7.9672 8.0368 8.0368 8.4160 8.4160 8.8524 8.8524 9.5291 9.5291 9.9486 9.9486 10.4927 10.4927 10.7947 10.7947 10.9380 10.9380 11.3229 11.3229 11.4325 11.4325 11.5732 11.5732 12.1000 12.1000 12.2217 12.2217 12.8172 12.8172 13.6920 13.6920 14.5595 14.5595 15.4793 15.4793 15.7376 15.7376 15.9652 15.9652 16.3909 16.3909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3385 PWs) bands (ev): -35.8792 -35.8792 -35.8759 -35.8759 -14.9332 -14.9332 -14.9231 -14.9231 -14.4633 -14.4633 -14.4493 -14.4493 -14.3406 -14.3406 -14.3235 -14.3235 -0.9100 -0.9100 -0.7427 -0.7427 4.1354 4.1354 4.6564 4.6564 6.2957 6.2957 6.5554 6.5554 8.0451 8.0451 8.1425 8.1425 8.5042 8.5042 8.7756 8.7756 9.8371 9.8371 9.9922 9.9922 10.1105 10.1105 10.3206 10.3206 11.0840 11.0840 11.1548 11.1548 11.2990 11.2990 11.3822 11.3822 11.4113 11.4113 11.4927 11.4927 13.4097 13.4097 14.0395 14.0395 14.2344 14.2344 14.8481 14.8481 16.4307 16.4307 16.5893 16.5893 16.7336 16.7336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 = 0.1429 0.4286 0.1504 ( 3383 PWs) bands (ev): -35.8792 -35.8792 -35.8759 -35.8759 -14.9332 -14.9332 -14.9233 -14.9233 -14.4632 -14.4632 -14.4495 -14.4495 -14.3401 -14.3401 -14.3235 -14.3235 -0.8800 -0.8800 -0.7631 -0.7631 4.0910 4.0910 4.4499 4.4499 6.5927 6.5927 6.7556 6.7556 8.0430 8.0430 8.1057 8.1057 8.4311 8.4311 8.6831 8.6831 9.9235 9.9235 9.9934 9.9934 10.2356 10.2356 10.3966 10.3966 10.8224 10.8224 11.0909 11.0909 11.1861 11.1861 11.3180 11.3180 11.4162 11.4162 11.6883 11.6883 13.2751 13.2751 13.6195 13.6195 14.6773 14.6773 15.0319 15.0319 16.3196 16.3196 16.3549 16.3549 16.7392 16.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5354 0.5354 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 = 0.2857 0.2857-0.0000 ( 3382 PWs) bands (ev): -35.8794 -35.8794 -35.8729 -35.8729 -14.9234 -14.9234 -14.9035 -14.9035 -14.4499 -14.4499 -14.4345 -14.4345 -14.3888 -14.3888 -14.3461 -14.3461 -1.0788 -1.0788 -0.7720 -0.7720 3.8886 3.8886 4.9627 4.9627 6.4630 6.4630 7.2238 7.2238 7.8371 7.8371 8.1011 8.1011 8.2854 8.2854 8.9396 8.9396 9.5303 9.5303 9.8846 9.8846 10.2883 10.2883 10.3056 10.3056 11.0286 11.0286 11.2300 11.2300 11.3621 11.3621 11.5998 11.5998 11.6610 11.6610 12.1448 12.1448 13.2112 13.2112 13.2684 13.2684 14.2761 14.2761 14.7347 14.7347 16.3568 16.3568 16.4930 16.4930 16.5091 16.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.9921 0.6535 0.6535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1504 ( 3393 PWs) bands (ev): -35.8793 -35.8793 -35.8730 -35.8730 -14.9233 -14.9233 -14.9038 -14.9038 -14.4502 -14.4502 -14.4348 -14.4348 -14.3875 -14.3875 -14.3468 -14.3468 -1.0286 -1.0286 -0.8203 -0.8203 3.9172 3.9172 4.7341 4.7341 6.7350 6.7350 7.2313 7.2313 7.8041 7.8041 8.0674 8.0674 8.4077 8.4077 8.9584 8.9584 9.5943 9.5943 9.7948 9.7948 10.2772 10.2772 10.3922 10.3922 10.7830 10.7830 11.3393 11.3393 11.3884 11.3884 11.5866 11.5866 11.9664 11.9664 12.1640 12.1640 12.8138 12.8138 13.0918 13.0918 14.2992 14.2992 14.8160 14.8160 16.1859 16.1859 16.4514 16.4514 16.5553 16.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3373 PWs) bands (ev): -35.8711 -35.8711 -35.8688 -35.8688 -14.9393 -14.9393 -14.9328 -14.9328 -14.4769 -14.4769 -14.4652 -14.4652 -14.3757 -14.3757 -14.3572 -14.3572 -0.8537 -0.8537 -0.7461 -0.7461 4.4048 4.4048 4.8413 4.8413 6.4252 6.4252 6.6546 6.6546 7.9407 7.9407 8.0718 8.0718 8.7269 8.7269 9.0340 9.0340 9.5994 9.5994 9.8755 9.8755 9.9167 9.9167 10.0277 10.0277 10.9281 10.9281 11.1072 11.1072 11.2683 11.2683 11.5285 11.5285 11.5864 11.5864 11.6499 11.6499 13.2930 13.2930 13.6107 13.6107 13.6700 13.6700 14.1926 14.1926 16.6686 16.6686 16.7755 16.7755 16.9263 16.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2353 0.2353 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 = 0.2857 0.4286 0.1504 ( 3383 PWs) bands (ev): -35.8711 -35.8711 -35.8688 -35.8688 -14.9393 -14.9393 -14.9329 -14.9329 -14.4770 -14.4770 -14.4654 -14.4654 -14.3753 -14.3753 -14.3574 -14.3574 -0.8325 -0.8325 -0.7604 -0.7604 4.3623 4.3623 4.7196 4.7196 6.5980 6.5980 6.7207 6.7207 7.9060 7.9060 8.0406 8.0406 8.7741 8.7741 9.0002 9.0002 9.6937 9.6937 9.8804 9.8804 10.0212 10.0212 10.0461 10.0461 10.8057 10.8057 11.1186 11.1186 11.2745 11.2745 11.5168 11.5168 11.7201 11.7201 11.9402 11.9402 12.7550 12.7550 12.8610 12.8610 14.2033 14.2033 14.3397 14.3397 16.2696 16.2696 16.5305 16.5305 17.0174 17.0177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3392 PWs) bands (ev): -35.8643 -35.8643 -35.8634 -35.8634 -14.9511 -14.9511 -14.9489 -14.9489 -14.4959 -14.4959 -14.4904 -14.4904 -14.3791 -14.3791 -14.3711 -14.3711 -0.8016 -0.8016 -0.7657 -0.7657 4.7761 4.7761 4.9714 4.9714 6.3809 6.3809 6.4420 6.4420 8.0836 8.0836 8.1743 8.1743 9.0910 9.0910 9.2615 9.2615 9.5473 9.5473 9.6580 9.6580 9.9065 9.9065 9.9670 9.9670 10.6050 10.6050 10.7872 10.7872 11.1528 11.1528 11.3087 11.3087 11.6796 11.6796 11.6925 11.6925 13.2294 13.2294 13.2997 13.2997 13.7580 13.7580 14.0370 14.0370 16.7679 16.7679 16.8791 16.8791 17.2164 17.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9707 0.9707 0.1590 0.1590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1504 ( 3401 PWs) bands (ev): -35.8642 -35.8642 -35.8634 -35.8634 -14.9510 -14.9510 -14.9489 -14.9489 -14.4960 -14.4960 -14.4904 -14.4904 -14.3791 -14.3791 -14.3713 -14.3713 -0.7931 -0.7931 -0.7699 -0.7699 4.7425 4.7425 4.9250 4.9250 6.4306 6.4306 6.4414 6.4414 8.0246 8.0246 8.1050 8.1050 9.1675 9.1675 9.2715 9.2715 9.6995 9.6995 9.7699 9.7699 9.8751 9.8751 10.0239 10.0239 10.6653 10.6653 10.8220 10.8220 11.2615 11.2615 11.5730 11.5730 11.6885 11.6885 11.8119 11.8119 12.4940 12.4940 12.6340 12.6340 14.1044 14.1044 14.1335 14.1335 16.3540 16.3540 16.5396 16.5396 17.2889 17.2889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1429 0.1504 ( 3366 PWs) bands (ev): -35.9025 -35.9025 -35.8878 -35.8878 -14.8838 -14.8838 -14.8287 -14.8287 -14.4071 -14.4071 -14.3520 -14.3520 -14.3269 -14.3269 -14.3013 -14.3013 -1.7283 -1.7283 -1.2726 -1.2726 2.9850 2.9850 4.3982 4.3982 7.3045 7.3045 7.7722 7.7722 7.9436 7.9436 8.6812 8.6812 8.8649 8.8649 9.0976 9.0976 9.1330 9.1330 10.3390 10.3390 11.0268 11.0268 11.2195 11.2195 11.4105 11.4105 11.7455 11.7455 11.8326 11.8326 12.0179 12.0179 12.2947 12.2947 12.6433 12.6433 13.2974 13.2974 13.9231 13.9231 14.0688 14.0688 14.6387 14.6387 15.1375 15.1375 15.4227 15.4227 16.5554 16.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1829 0.1829 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 = 0.0000-0.2857 0.1504 ( 3389 PWs) bands (ev): -35.8923 -35.8923 -35.8822 -35.8822 -14.9080 -14.9080 -14.8735 -14.8735 -14.4425 -14.4425 -14.4022 -14.4022 -14.3337 -14.3337 -14.2979 -14.2979 -1.3230 -1.3230 -0.9758 -0.9758 3.4632 3.4632 4.4476 4.4476 6.9282 6.9282 7.4548 7.4548 7.9736 7.9736 7.9967 7.9967 8.7241 8.7241 8.7777 8.7777 9.5085 9.5085 10.1034 10.1034 10.5661 10.5661 10.9575 10.9575 11.2313 11.2313 11.3322 11.3322 11.4095 11.4095 11.6043 11.6043 11.8654 11.8654 12.0582 12.0582 12.7801 12.7801 14.4585 14.4585 14.5744 14.5744 15.3149 15.3149 15.6167 15.6167 15.6681 15.6681 16.4848 16.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4286 0.1504 ( 3381 PWs) bands (ev): -35.8828 -35.8828 -35.8791 -35.8791 -14.9331 -14.9331 -14.9219 -14.9219 -14.4623 -14.4623 -14.4471 -14.4471 -14.3151 -14.3151 -14.3011 -14.3011 -0.9029 -0.9029 -0.7668 -0.7668 3.9991 3.9991 4.3389 4.3389 6.5307 6.5307 6.6948 6.6948 8.1131 8.1131 8.2445 8.2445 8.3544 8.3544 8.5385 8.5385 10.0517 10.0517 10.1046 10.1046 10.3236 10.3236 10.7606 10.7606 10.8826 10.8826 10.9984 10.9984 11.0897 11.0897 11.1521 11.1521 11.2276 11.2276 11.3315 11.3315 13.4478 13.4478 14.1010 14.1010 15.1901 15.1901 15.9478 15.9478 16.2886 16.2886 16.3161 16.3161 16.4035 16.4035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1429-0.0000 ( 3356 PWs) bands (ev): -35.8983 -35.8983 -35.8850 -35.8850 -14.8907 -14.8907 -14.8410 -14.8410 -14.4060 -14.4060 -14.3741 -14.3741 -14.3384 -14.3384 -14.3171 -14.3171 -1.6793 -1.6793 -1.0545 -1.0545 3.0079 3.0079 4.8347 4.8347 6.8241 6.8241 7.9041 7.9041 7.9856 7.9856 8.4244 8.4244 8.4394 8.4394 8.7913 8.7913 9.2140 9.2140 10.3172 10.3172 11.0055 11.0055 11.0632 11.0632 11.6136 11.6136 11.6837 11.6837 11.7900 11.7900 11.8195 11.8195 12.0566 12.0566 12.6375 12.6375 12.9645 12.9645 13.1989 13.1989 14.7223 14.7223 15.0538 15.0538 15.8323 15.8323 15.9850 15.9850 16.1749 16.1749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429 0.1504 ( 3367 PWs) bands (ev): -35.8983 -35.8983 -35.8850 -35.8850 -14.8899 -14.8899 -14.8418 -14.8418 -14.4045 -14.4045 -14.3750 -14.3750 -14.3380 -14.3380 -14.3184 -14.3184 -1.5870 -1.5870 -1.1660 -1.1660 3.1525 3.1525 4.4588 4.4588 7.2380 7.2380 7.7265 7.7265 7.9852 7.9852 8.4587 8.4587 8.6948 8.6948 8.9157 8.9157 9.2168 9.2168 10.1782 10.1782 10.9055 10.9055 11.0699 11.0699 11.2158 11.2158 11.4642 11.4642 11.7033 11.7033 11.9069 11.9069 12.4428 12.4428 12.5612 12.5612 13.1569 13.1569 13.6198 13.6198 14.5206 14.5206 14.8614 14.8614 15.5036 15.5036 15.6077 15.6077 16.2724 16.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 =-0.1429 0.1429 0.1504 ( 3367 PWs) bands (ev): -35.8983 -35.8983 -35.8850 -35.8850 -14.8899 -14.8899 -14.8418 -14.8418 -14.4045 -14.4045 -14.3750 -14.3750 -14.3380 -14.3380 -14.3184 -14.3184 -1.5870 -1.5870 -1.1660 -1.1660 3.1525 3.1525 4.4588 4.4588 7.2380 7.2380 7.7265 7.7265 7.9852 7.9852 8.4587 8.4587 8.6948 8.6948 8.9157 8.9157 9.2168 9.2168 10.1782 10.1782 10.9055 10.9055 11.0699 11.0699 11.2158 11.2158 11.4642 11.4642 11.7033 11.7033 11.9069 11.9069 12.4428 12.4428 12.5612 12.5612 13.1569 13.1569 13.6198 13.6198 14.5206 14.5206 14.8614 14.8614 15.5036 15.5036 15.6077 15.6077 16.2724 16.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 = 0.2857-0.1429-0.0000 ( 3385 PWs) bands (ev): -35.8885 -35.8885 -35.8792 -35.8792 -14.9110 -14.9110 -14.8799 -14.8799 -14.4380 -14.4380 -14.4086 -14.4086 -14.3599 -14.3599 -14.3192 -14.3192 -1.3039 -1.3039 -0.8531 -0.8531 3.5028 3.5028 4.8681 4.8681 6.5224 6.5224 7.4015 7.4015 7.9880 7.9880 8.1365 8.1365 8.3013 8.3013 8.7658 8.7658 9.5085 9.5085 10.0767 10.0767 10.5630 10.5630 10.8214 10.8214 11.2103 11.2103 11.2663 11.2663 11.4668 11.4668 11.5718 11.5718 11.7171 11.7171 12.1224 12.1224 13.0627 13.0627 13.6172 13.6172 14.9538 14.9538 15.4008 15.4008 15.6946 15.6946 15.9287 15.9287 16.5128 16.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2857 0.1504 ( 3375 PWs) bands (ev): -35.8884 -35.8884 -35.8793 -35.8793 -14.9107 -14.9107 -14.8804 -14.8804 -14.4376 -14.4376 -14.4092 -14.4092 -14.3588 -14.3588 -14.3198 -14.3198 -1.2357 -1.2357 -0.9259 -0.9259 3.5859 3.5859 4.5466 4.5466 6.8850 6.8850 7.4642 7.4642 7.9672 7.9672 8.0368 8.0368 8.4160 8.4160 8.8524 8.8524 9.5291 9.5291 9.9486 9.9486 10.4927 10.4927 10.7947 10.7947 10.9380 10.9380 11.3229 11.3229 11.4325 11.4325 11.5732 11.5732 12.1000 12.1000 12.2217 12.2217 12.8173 12.8173 13.6920 13.6920 14.5595 14.5595 15.4793 15.4793 15.7376 15.7376 15.9652 15.9652 16.3909 16.3909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429 0.1504 ( 3375 PWs) bands (ev): -35.8884 -35.8884 -35.8793 -35.8793 -14.9107 -14.9107 -14.8804 -14.8804 -14.4376 -14.4376 -14.4092 -14.4092 -14.3588 -14.3588 -14.3198 -14.3198 -1.2357 -1.2357 -0.9259 -0.9259 3.5859 3.5859 4.5466 4.5466 6.8850 6.8850 7.4642 7.4642 7.9672 7.9672 8.0368 8.0368 8.4160 8.4160 8.8524 8.8524 9.5291 9.5291 9.9486 9.9486 10.4927 10.4927 10.7947 10.7947 10.9380 10.9380 11.3229 11.3229 11.4325 11.4325 11.5732 11.5732 12.1000 12.1000 12.2217 12.2217 12.8173 12.8173 13.6920 13.6920 14.5595 14.5595 15.4793 15.4793 15.7376 15.7376 15.9652 15.9652 16.3909 16.3909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1429 0.1504 ( 3375 PWs) bands (ev): -35.8884 -35.8884 -35.8793 -35.8793 -14.9107 -14.9107 -14.8804 -14.8804 -14.4376 -14.4376 -14.4092 -14.4092 -14.3588 -14.3588 -14.3198 -14.3198 -1.2357 -1.2357 -0.9259 -0.9259 3.5859 3.5859 4.5466 4.5466 6.8850 6.8850 7.4642 7.4642 7.9672 7.9672 8.0368 8.0368 8.4160 8.4160 8.8524 8.8524 9.5291 9.5291 9.9486 9.9486 10.4927 10.4927 10.7947 10.7947 10.9380 10.9380 11.3229 11.3229 11.4325 11.4325 11.5732 11.5732 12.1000 12.1000 12.2217 12.2217 12.8172 12.8172 13.6920 13.6920 14.5595 14.5595 15.4793 15.4793 15.7376 15.7376 15.9652 15.9652 16.3909 16.3909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.0000 ( 3385 PWs) bands (ev): -35.8792 -35.8792 -35.8759 -35.8759 -14.9332 -14.9332 -14.9231 -14.9231 -14.4633 -14.4633 -14.4493 -14.4493 -14.3406 -14.3406 -14.3235 -14.3235 -0.9100 -0.9100 -0.7427 -0.7427 4.1354 4.1354 4.6564 4.6564 6.2957 6.2957 6.5554 6.5554 8.0451 8.0451 8.1425 8.1425 8.5042 8.5042 8.7756 8.7756 9.8371 9.8371 9.9922 9.9922 10.1105 10.1105 10.3206 10.3206 11.0840 11.0840 11.1548 11.1548 11.2990 11.2990 11.3822 11.3822 11.4113 11.4113 11.4927 11.4927 13.4097 13.4097 14.0395 14.0395 14.2344 14.2344 14.8481 14.8481 16.4307 16.4307 16.5893 16.5893 16.7336 16.7336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 =-0.1429-0.4286 0.1504 ( 3383 PWs) bands (ev): -35.8792 -35.8792 -35.8759 -35.8759 -14.9332 -14.9332 -14.9233 -14.9233 -14.4632 -14.4632 -14.4495 -14.4495 -14.3401 -14.3401 -14.3235 -14.3235 -0.8800 -0.8800 -0.7631 -0.7631 4.0910 4.0910 4.4499 4.4499 6.5927 6.5927 6.7556 6.7556 8.0430 8.0430 8.1057 8.1057 8.4311 8.4311 8.6831 8.6831 9.9235 9.9235 9.9934 9.9934 10.2356 10.2356 10.3966 10.3966 10.8224 10.8224 11.0909 11.0909 11.1861 11.1861 11.3180 11.3180 11.4162 11.4162 11.6883 11.6883 13.2751 13.2751 13.6195 13.6195 14.6773 14.6773 15.0319 15.0319 16.3196 16.3196 16.3549 16.3549 16.7392 16.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5354 0.5354 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 = 0.4286-0.1429 0.1504 ( 3383 PWs) bands (ev): -35.8792 -35.8792 -35.8759 -35.8759 -14.9332 -14.9332 -14.9233 -14.9233 -14.4632 -14.4632 -14.4495 -14.4495 -14.3401 -14.3401 -14.3235 -14.3235 -0.8800 -0.8800 -0.7631 -0.7631 4.0910 4.0910 4.4499 4.4499 6.5927 6.5927 6.7556 6.7556 8.0430 8.0430 8.1057 8.1057 8.4311 8.4311 8.6831 8.6831 9.9235 9.9235 9.9934 9.9934 10.2356 10.2356 10.3966 10.3966 10.8224 10.8224 11.0909 11.0909 11.1861 11.1861 11.3180 11.3180 11.4162 11.4162 11.6883 11.6883 13.2751 13.2751 13.6195 13.6195 14.6773 14.6773 15.0319 15.0319 16.3196 16.3196 16.3549 16.3549 16.7392 16.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5354 0.5354 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 =-0.4286 0.1429 0.1504 ( 3383 PWs) bands (ev): -35.8792 -35.8792 -35.8759 -35.8759 -14.9332 -14.9332 -14.9233 -14.9233 -14.4632 -14.4632 -14.4495 -14.4495 -14.3401 -14.3401 -14.3235 -14.3235 -0.8800 -0.8800 -0.7631 -0.7631 4.0910 4.0910 4.4499 4.4499 6.5927 6.5927 6.7556 6.7556 8.0430 8.0430 8.1057 8.1057 8.4311 8.4311 8.6831 8.6831 9.9235 9.9235 9.9934 9.9934 10.2356 10.2356 10.3966 10.3966 10.8224 10.8224 11.0909 11.0909 11.1861 11.1861 11.3180 11.3180 11.4162 11.4162 11.6883 11.6883 13.2751 13.2751 13.6195 13.6195 14.6773 14.6773 15.0319 15.0319 16.3196 16.3196 16.3549 16.3549 16.7392 16.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5354 0.5354 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 = 0.2857-0.2857-0.0000 ( 3382 PWs) bands (ev): -35.8794 -35.8794 -35.8729 -35.8729 -14.9234 -14.9234 -14.9035 -14.9035 -14.4499 -14.4499 -14.4345 -14.4345 -14.3888 -14.3888 -14.3461 -14.3461 -1.0788 -1.0788 -0.7720 -0.7720 3.8886 3.8886 4.9627 4.9627 6.4630 6.4630 7.2238 7.2238 7.8371 7.8371 8.1011 8.1011 8.2854 8.2854 8.9396 8.9396 9.5303 9.5303 9.8846 9.8846 10.2883 10.2883 10.3056 10.3056 11.0286 11.0286 11.2300 11.2300 11.3621 11.3621 11.5998 11.5998 11.6610 11.6610 12.1448 12.1448 13.2112 13.2112 13.2684 13.2684 14.2761 14.2761 14.7347 14.7347 16.3568 16.3568 16.4930 16.4930 16.5091 16.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.9921 0.6535 0.6535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857 0.1504 ( 3393 PWs) bands (ev): -35.8793 -35.8793 -35.8730 -35.8730 -14.9233 -14.9233 -14.9038 -14.9038 -14.4502 -14.4502 -14.4348 -14.4348 -14.3875 -14.3875 -14.3468 -14.3468 -1.0286 -1.0286 -0.8203 -0.8203 3.9172 3.9172 4.7341 4.7341 6.7350 6.7350 7.2313 7.2313 7.8041 7.8041 8.0674 8.0674 8.4077 8.4077 8.9584 8.9584 9.5943 9.5943 9.7948 9.7948 10.2772 10.2772 10.3922 10.3922 10.7830 10.7830 11.3393 11.3393 11.3884 11.3884 11.5866 11.5866 11.9664 11.9664 12.1640 12.1640 12.8138 12.8138 13.0918 13.0918 14.2992 14.2992 14.8160 14.8160 16.1859 16.1859 16.4514 16.4514 16.5553 16.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857 0.1504 ( 3393 PWs) bands (ev): -35.8793 -35.8793 -35.8730 -35.8730 -14.9233 -14.9233 -14.9038 -14.9038 -14.4502 -14.4502 -14.4348 -14.4348 -14.3875 -14.3875 -14.3468 -14.3468 -1.0286 -1.0286 -0.8203 -0.8203 3.9172 3.9172 4.7341 4.7341 6.7350 6.7350 7.2313 7.2313 7.8041 7.8041 8.0674 8.0674 8.4077 8.4077 8.9584 8.9584 9.5943 9.5943 9.7948 9.7948 10.2772 10.2772 10.3922 10.3922 10.7830 10.7830 11.3393 11.3393 11.3884 11.3884 11.5866 11.5866 11.9664 11.9664 12.1640 12.1640 12.8138 12.8138 13.0918 13.0918 14.2992 14.2992 14.8160 14.8160 16.1859 16.1859 16.4514 16.4514 16.5553 16.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.0000 ( 3373 PWs) bands (ev): -35.8711 -35.8711 -35.8688 -35.8688 -14.9393 -14.9393 -14.9328 -14.9328 -14.4769 -14.4769 -14.4652 -14.4652 -14.3757 -14.3757 -14.3572 -14.3572 -0.8537 -0.8537 -0.7461 -0.7461 4.4048 4.4048 4.8413 4.8413 6.4252 6.4252 6.6546 6.6546 7.9407 7.9407 8.0718 8.0718 8.7269 8.7269 9.0340 9.0340 9.5994 9.5994 9.8755 9.8755 9.9167 9.9167 10.0277 10.0277 10.9281 10.9281 11.1072 11.1072 11.2683 11.2683 11.5285 11.5285 11.5864 11.5864 11.6499 11.6499 13.2930 13.2930 13.6107 13.6107 13.6700 13.6700 14.1926 14.1926 16.6686 16.6686 16.7755 16.7755 16.9263 16.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2353 0.2353 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 =-0.2857-0.4286 0.1504 ( 3383 PWs) bands (ev): -35.8711 -35.8711 -35.8688 -35.8688 -14.9393 -14.9393 -14.9329 -14.9329 -14.4770 -14.4770 -14.4654 -14.4654 -14.3753 -14.3753 -14.3574 -14.3574 -0.8325 -0.8325 -0.7604 -0.7604 4.3623 4.3623 4.7196 4.7196 6.5980 6.5980 6.7207 6.7207 7.9060 7.9060 8.0406 8.0406 8.7741 8.7741 9.0002 9.0002 9.6937 9.6937 9.8804 9.8804 10.0212 10.0212 10.0461 10.0461 10.8057 10.8057 11.1186 11.1186 11.2745 11.2745 11.5168 11.5168 11.7201 11.7201 11.9402 11.9402 12.7550 12.7550 12.8610 12.8610 14.2033 14.2033 14.3397 14.3397 16.2696 16.2696 16.5305 16.5305 17.0174 17.0177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857 0.1504 ( 3383 PWs) bands (ev): -35.8711 -35.8711 -35.8688 -35.8688 -14.9393 -14.9393 -14.9329 -14.9329 -14.4770 -14.4770 -14.4654 -14.4654 -14.3753 -14.3753 -14.3574 -14.3574 -0.8325 -0.8325 -0.7604 -0.7604 4.3623 4.3623 4.7196 4.7196 6.5980 6.5980 6.7207 6.7207 7.9060 7.9060 8.0406 8.0406 8.7741 8.7741 9.0002 9.0002 9.6937 9.6937 9.8804 9.8804 10.0212 10.0212 10.0461 10.0461 10.8057 10.8057 11.1186 11.1186 11.2745 11.2745 11.5168 11.5168 11.7201 11.7201 11.9402 11.9402 12.7550 12.7550 12.8610 12.8610 14.2033 14.2033 14.3397 14.3397 16.2696 16.2696 16.5305 16.5305 17.0174 17.0178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2857 0.1504 ( 3383 PWs) bands (ev): -35.8711 -35.8711 -35.8688 -35.8688 -14.9393 -14.9393 -14.9329 -14.9329 -14.4770 -14.4770 -14.4654 -14.4654 -14.3753 -14.3753 -14.3574 -14.3574 -0.8325 -0.8325 -0.7604 -0.7604 4.3623 4.3623 4.7196 4.7196 6.5980 6.5980 6.7207 6.7207 7.9060 7.9060 8.0406 8.0406 8.7741 8.7741 9.0002 9.0002 9.6937 9.6937 9.8804 9.8804 10.0212 10.0212 10.0461 10.0461 10.8057 10.8057 11.1186 11.1186 11.2745 11.2745 11.5168 11.5168 11.7201 11.7201 11.9402 11.9402 12.7550 12.7550 12.8610 12.8610 14.2033 14.2033 14.3397 14.3397 16.2696 16.2696 16.5305 16.5305 17.0175 17.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.0000 ( 3392 PWs) bands (ev): -35.8643 -35.8643 -35.8634 -35.8634 -14.9511 -14.9511 -14.9489 -14.9489 -14.4959 -14.4959 -14.4904 -14.4904 -14.3791 -14.3791 -14.3711 -14.3711 -0.8016 -0.8016 -0.7657 -0.7657 4.7761 4.7761 4.9714 4.9714 6.3809 6.3809 6.4420 6.4420 8.0836 8.0836 8.1743 8.1743 9.0910 9.0910 9.2615 9.2615 9.5473 9.5473 9.6580 9.6580 9.9065 9.9065 9.9670 9.9670 10.6050 10.6050 10.7872 10.7872 11.1528 11.1528 11.3087 11.3087 11.6796 11.6796 11.6925 11.6925 13.2294 13.2294 13.2997 13.2997 13.7580 13.7580 14.0370 14.0370 16.7679 16.7679 16.8791 16.8791 17.2164 17.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9707 0.9707 0.1590 0.1590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.1504 ( 3401 PWs) bands (ev): -35.8642 -35.8642 -35.8634 -35.8634 -14.9510 -14.9510 -14.9489 -14.9489 -14.4960 -14.4960 -14.4904 -14.4904 -14.3791 -14.3791 -14.3713 -14.3713 -0.7931 -0.7931 -0.7699 -0.7699 4.7425 4.7425 4.9250 4.9250 6.4306 6.4306 6.4414 6.4414 8.0246 8.0246 8.1050 8.1050 9.1675 9.1675 9.2715 9.2715 9.6995 9.6995 9.7699 9.7699 9.8751 9.8751 10.0239 10.0239 10.6653 10.6653 10.8220 10.8220 11.2615 11.2615 11.5730 11.5730 11.6885 11.6885 11.8119 11.8119 12.4940 12.4940 12.6340 12.6340 14.1045 14.1045 14.1335 14.1335 16.3540 16.3540 16.5396 16.5396 17.2889 17.2889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286 0.1504 ( 3401 PWs) bands (ev): -35.8642 -35.8642 -35.8634 -35.8634 -14.9510 -14.9510 -14.9489 -14.9489 -14.4960 -14.4960 -14.4904 -14.4904 -14.3791 -14.3791 -14.3713 -14.3713 -0.7931 -0.7931 -0.7699 -0.7699 4.7425 4.7425 4.9250 4.9250 6.4306 6.4306 6.4414 6.4414 8.0246 8.0246 8.1050 8.1050 9.1675 9.1675 9.2715 9.2715 9.6995 9.6995 9.7699 9.7699 9.8751 9.8751 10.0239 10.0239 10.6653 10.6653 10.8220 10.8220 11.2615 11.2615 11.5730 11.5730 11.6885 11.6885 11.8119 11.8119 12.4940 12.4940 12.6340 12.6340 14.1044 14.1044 14.1335 14.1335 16.3540 16.3540 16.5396 16.5396 17.2889 17.2889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2770 ev ! total energy = -446.72949381 Ry Harris-Foulkes estimate = -446.72949381 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -98.69959192 Ry hartree contribution = 98.73800652 Ry xc contribution = -137.08649865 Ry ewald contribution = -309.68107816 Ry smearing contrib. (-TS) = -0.00033159 Ry convergence has been achieved in 18 iterations Writing output data file ScNiC2.save init_run : 2.73s CPU 3.02s WALL ( 1 calls) electrons : 116.86s CPU 122.24s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.46s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 100.94s CPU 105.66s WALL ( 18 calls) sum_band : 14.19s CPU 14.35s WALL ( 18 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.07s CPU 0.07s WALL ( 19 calls) newd : 1.62s CPU 1.64s WALL ( 19 calls) mix_rho : 0.06s CPU 0.06s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.30s WALL ( 1628 calls) cegterg : 97.24s CPU 98.62s WALL ( 792 calls) Called by sum_band: sum_band:bec : 3.81s CPU 3.85s WALL ( 792 calls) addusdens : 1.12s CPU 1.12s WALL ( 18 calls) Called by *egterg: h_psi : 46.50s CPU 47.57s WALL ( 3601 calls) s_psi : 8.72s CPU 8.82s WALL ( 3601 calls) g_psi : 0.09s CPU 0.11s WALL ( 2765 calls) cdiaghg : 33.23s CPU 33.75s WALL ( 3557 calls) cegterg:over : 3.45s CPU 3.45s WALL ( 2765 calls) cegterg:upda : 2.90s CPU 2.82s WALL ( 2765 calls) cegterg:last : 0.95s CPU 0.97s WALL ( 810 calls) cdiaghg:chol : 1.90s CPU 1.97s WALL ( 3557 calls) cdiaghg:inve : 1.20s CPU 1.30s WALL ( 3557 calls) cdiaghg:para : 2.39s CPU 2.32s WALL ( 7114 calls) Called by h_psi: h_psi:vloc : 35.87s CPU 36.77s WALL ( 3601 calls) h_psi:vnl : 10.50s CPU 10.63s WALL ( 3601 calls) add_vuspsi : 5.48s CPU 5.57s WALL ( 3601 calls) General routines calbec : 6.65s CPU 6.75s WALL ( 4393 calls) fft : 0.16s CPU 0.16s WALL ( 573 calls) ffts : 0.02s CPU 0.02s WALL ( 148 calls) fftw : 39.24s CPU 40.01s WALL ( 713036 calls) interpolate : 0.06s CPU 0.06s WALL ( 148 calls) Parallel routines fft_scatter : 17.65s CPU 17.97s WALL ( 713757 calls) PWSCF : 2m 4.04s CPU 2m15.39s WALL This run was terminated on: 16:22:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=