Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:34: 3 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 37 24 6 1841 920 139 Max 38 25 8 1850 934 149 Sum 1361 869 249 66489 33357 5207 bravais-lattice index = 14 lattice parameter (alat) = 7.3586 a.u. unit-cell volume = 697.6625 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 7.358593 celldm(2)= 1.000000 celldm(3)= 1.750899 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 1.750899 ) 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 0.571135 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Cl 7.00 35.45300 Cl( 1.00) Ca 10.00 40.07800 Ca( 1.00) F 7.00 18.99840 F( 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= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1427838), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2855676), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1427838), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.2855676), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1427838), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.2855676), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1427838), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.2855676), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.1428571 0.1427838), wk = 0.0204082 k( 15) = ( 0.1428571 0.1428571 -0.2855676), wk = 0.0102041 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.2857143 0.1427838), wk = 0.0204082 k( 18) = ( 0.1428571 0.2857143 -0.2855676), wk = 0.0204082 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.4285714 0.1427838), wk = 0.0204082 k( 21) = ( 0.1428571 0.4285714 -0.2855676), wk = 0.0204082 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041 k( 23) = ( 0.2857143 0.2857143 0.1427838), wk = 0.0204082 k( 24) = ( 0.2857143 0.2857143 -0.2855676), wk = 0.0102041 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.2857143 0.4285714 0.1427838), wk = 0.0204082 k( 27) = ( 0.2857143 0.4285714 -0.2855676), wk = 0.0204082 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0102041 k( 29) = ( 0.4285714 0.4285714 0.1427838), wk = 0.0204082 k( 30) = ( 0.4285714 0.4285714 -0.2855676), wk = 0.0102041 k( 31) = ( 0.0000000 -0.1428571 0.1427838), wk = 0.0204082 k( 32) = ( 0.0000000 -0.2857143 0.1427838), wk = 0.0204082 k( 33) = ( 0.0000000 -0.4285714 0.1427838), wk = 0.0204082 k( 34) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.1428571 0.1427838), wk = 0.0102041 k( 36) = ( -0.1428571 0.1428571 0.1427838), wk = 0.0102041 k( 37) = ( 0.1428571 -0.1428571 -0.2855676), wk = 0.0102041 k( 38) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0204082 k( 39) = ( -0.1428571 -0.2857143 0.1427838), wk = 0.0204082 k( 40) = ( 0.2857143 -0.1428571 0.1427838), wk = 0.0204082 k( 41) = ( -0.2857143 0.1428571 0.1427838), wk = 0.0204082 k( 42) = ( 0.2857143 -0.1428571 -0.2855676), wk = 0.0204082 k( 43) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0204082 k( 44) = ( -0.1428571 -0.4285714 0.1427838), wk = 0.0204082 k( 45) = ( 0.4285714 -0.1428571 0.1427838), wk = 0.0204082 k( 46) = ( -0.4285714 0.1428571 0.1427838), wk = 0.0204082 k( 47) = ( 0.4285714 -0.1428571 -0.2855676), wk = 0.0204082 k( 48) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.1427838), wk = 0.0102041 k( 50) = ( -0.2857143 0.2857143 0.1427838), wk = 0.0102041 k( 51) = ( 0.2857143 -0.2857143 -0.2855676), wk = 0.0102041 k( 52) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0204082 k( 53) = ( -0.2857143 -0.4285714 0.1427838), wk = 0.0204082 k( 54) = ( 0.4285714 -0.2857143 0.1427838), wk = 0.0204082 k( 55) = ( -0.4285714 0.2857143 0.1427838), wk = 0.0204082 k( 56) = ( 0.4285714 -0.2857143 -0.2855676), wk = 0.0204082 k( 57) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0102041 k( 58) = ( 0.4285714 -0.4285714 0.1427838), wk = 0.0102041 k( 59) = ( -0.4285714 0.4285714 0.1427838), wk = 0.0102041 k( 60) = ( 0.4285714 -0.4285714 -0.2855676), wk = 0.0102041 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0204082 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0102041 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0204082 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0204082 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0204082 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0102041 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0204082 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0204082 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0102041 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0204082 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0102041 k( 31) = ( 0.0000000 -0.1428571 0.2500000), wk = 0.0204082 k( 32) = ( 0.0000000 -0.2857143 0.2500000), wk = 0.0204082 k( 33) = ( 0.0000000 -0.4285714 0.2500000), wk = 0.0204082 k( 34) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.1428571 0.2500000), wk = 0.0102041 k( 36) = ( -0.1428571 0.1428571 0.2500000), wk = 0.0102041 k( 37) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0102041 k( 38) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0204082 k( 39) = ( -0.1428571 -0.2857143 0.2500000), wk = 0.0204082 k( 40) = ( 0.2857143 -0.1428571 0.2500000), wk = 0.0204082 k( 41) = ( -0.2857143 0.1428571 0.2500000), wk = 0.0204082 k( 42) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0204082 k( 43) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0204082 k( 44) = ( -0.1428571 -0.4285714 0.2500000), wk = 0.0204082 k( 45) = ( 0.4285714 -0.1428571 0.2500000), wk = 0.0204082 k( 46) = ( -0.4285714 0.1428571 0.2500000), wk = 0.0204082 k( 47) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0204082 k( 48) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.2500000), wk = 0.0102041 k( 50) = ( -0.2857143 0.2857143 0.2500000), wk = 0.0102041 k( 51) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0102041 k( 52) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0204082 k( 53) = ( -0.2857143 -0.4285714 0.2500000), wk = 0.0204082 k( 54) = ( 0.4285714 -0.2857143 0.2500000), wk = 0.0204082 k( 55) = ( -0.4285714 0.2857143 0.2500000), wk = 0.0204082 k( 56) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0204082 k( 57) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0102041 k( 58) = ( 0.4285714 -0.4285714 0.2500000), wk = 0.0102041 k( 59) = ( -0.4285714 0.4285714 0.2500000), wk = 0.0102041 k( 60) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0102041 Dense grid: 66489 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 33357 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 248, 58) NL pseudopotentials 0.31 Mb ( 124, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1846) G-vector shells 0.01 Mb ( 921) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 248, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.99028, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 43.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.56E-04, avg # of iterations = 2.2 total cpu time spent up to now is 21.3 secs total energy = -317.63006331 Ry Harris-Foulkes estimate = -317.95070960 Ry estimated scf accuracy < 0.44232313 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-04, avg # of iterations = 5.0 total cpu time spent up to now is 31.4 secs total energy = -317.70571909 Ry Harris-Foulkes estimate = -318.01573101 Ry estimated scf accuracy < 0.67020902 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-04, avg # of iterations = 3.9 total cpu time spent up to now is 39.1 secs total energy = -317.85133446 Ry Harris-Foulkes estimate = -317.85461495 Ry estimated scf accuracy < 0.00861977 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 9.4 total cpu time spent up to now is 53.6 secs total energy = -317.85523296 Ry Harris-Foulkes estimate = -317.85543265 Ry estimated scf accuracy < 0.00115432 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.40E-06, avg # of iterations = 8.2 total cpu time spent up to now is 64.9 secs total energy = -317.85539825 Ry Harris-Foulkes estimate = -317.85541679 Ry estimated scf accuracy < 0.00004641 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-08, avg # of iterations = 4.7 total cpu time spent up to now is 74.2 secs total energy = -317.85542304 Ry Harris-Foulkes estimate = -317.85542416 Ry estimated scf accuracy < 0.00000311 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-09, avg # of iterations = 3.9 total cpu time spent up to now is 83.0 secs total energy = -317.85542425 Ry Harris-Foulkes estimate = -317.85542481 Ry estimated scf accuracy < 0.00000130 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 2.5 total cpu time spent up to now is 89.3 secs total energy = -317.85542435 Ry Harris-Foulkes estimate = -317.85542442 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 4.0 total cpu time spent up to now is 98.2 secs total energy = -317.85542441 Ry Harris-Foulkes estimate = -317.85542442 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 104.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4193 PWs) bands (ev): -33.2189 -33.2189 -33.1966 -33.1966 -16.8559 -16.8559 -16.0489 -16.0489 -14.4188 -14.4188 -14.3894 -14.3894 -14.0889 -14.0889 -14.0448 -14.0448 -14.0328 -14.0328 -13.7792 -13.7792 -8.2429 -8.2429 -7.6302 -7.6302 1.3793 1.3793 1.3974 1.3974 1.4055 1.4055 1.9991 1.9991 2.8652 2.8652 2.9072 2.9072 3.1527 3.1527 3.6649 3.6649 3.7364 3.7364 4.6739 4.6739 4.7917 4.7917 4.8211 4.8211 10.4303 10.4303 11.1593 11.1593 11.3923 11.3923 12.0098 12.0098 12.2368 12.2368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4185 PWs) bands (ev): -33.2187 -33.2187 -33.1968 -33.1968 -16.8559 -16.8559 -16.0489 -16.0489 -14.4237 -14.4237 -14.3876 -14.3876 -14.0881 -14.0881 -14.0538 -14.0538 -14.0336 -14.0336 -13.7655 -13.7655 -8.2577 -8.2577 -7.6120 -7.6120 1.3220 1.3220 1.3783 1.3783 1.4045 1.4045 1.9970 1.9970 2.8364 2.8364 2.8791 2.8791 3.3587 3.3587 3.7166 3.7166 3.7869 3.7869 4.4742 4.4742 4.7309 4.7309 4.8056 4.8056 10.6097 10.6097 11.5677 11.5677 11.6918 11.6918 11.7428 11.7429 12.3986 12.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.2856 ( 4188 PWs) bands (ev): -33.2184 -33.2184 -33.1970 -33.1970 -16.8558 -16.8558 -16.0489 -16.0489 -14.4284 -14.4284 -14.3861 -14.3861 -14.0872 -14.0872 -14.0620 -14.0620 -14.0345 -14.0345 -13.7527 -13.7527 -8.2718 -8.2718 -7.5945 -7.5945 1.2530 1.2530 1.3774 1.3774 1.4035 1.4035 1.9949 1.9949 2.8103 2.8103 2.8535 2.8535 3.6860 3.6860 3.7904 3.7904 3.8362 3.8362 4.0908 4.0908 4.7071 4.7071 4.7888 4.7888 10.9510 10.9510 11.3200 11.3200 11.9034 11.9034 11.9629 11.9629 12.1775 12.1775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.0000 ( 4177 PWs) bands (ev): -33.2163 -33.2163 -33.1962 -33.1962 -16.8399 -16.8399 -16.1286 -16.1286 -14.4328 -14.4328 -14.3576 -14.3576 -14.0642 -14.0642 -14.0615 -14.0615 -14.0393 -14.0393 -13.7554 -13.7554 -8.1911 -8.1911 -7.6277 -7.6277 1.3717 1.3717 1.4418 1.4418 1.4669 1.4669 1.9821 1.9821 2.7062 2.7062 2.7918 2.7918 3.3005 3.3005 3.5537 3.5537 3.7471 3.7471 4.5084 4.5084 4.6983 4.6983 4.7686 4.7686 10.7651 10.7651 11.4852 11.4852 11.6012 11.6012 11.9280 11.9280 11.9657 11.9658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4171 PWs) bands (ev): -33.2161 -33.2161 -33.1964 -33.1964 -16.8401 -16.8401 -16.1286 -16.1286 -14.4357 -14.4357 -14.3564 -14.3564 -14.0695 -14.0695 -14.0602 -14.0602 -14.0403 -14.0403 -13.7473 -13.7473 -8.2017 -8.2017 -7.6137 -7.6137 1.3240 1.3240 1.4439 1.4439 1.4755 1.4755 1.9785 1.9785 2.7308 2.7308 2.7742 2.7742 3.2532 3.2532 3.6137 3.6137 3.7938 3.7938 4.4401 4.4401 4.6824 4.6824 4.7666 4.7666 10.9109 10.9109 11.7182 11.7183 11.7587 11.7587 11.9019 12.0086 12.0088 12.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.2856 ( 4150 PWs) bands (ev): -33.2159 -33.2159 -33.1966 -33.1966 -16.8402 -16.8402 -16.1286 -16.1286 -14.4386 -14.4386 -14.3553 -14.3553 -14.0746 -14.0746 -14.0586 -14.0586 -14.0414 -14.0414 -13.7396 -13.7396 -8.2119 -8.2119 -7.6001 -7.6001 1.2783 1.2783 1.4442 1.4442 1.4865 1.4865 1.9716 1.9716 2.7289 2.7289 2.7748 2.7748 3.3143 3.3143 3.5379 3.5379 3.8378 3.8378 4.4549 4.4549 4.6592 4.6592 4.7298 4.7298 11.1682 11.1682 11.5239 11.5239 11.8765 11.8766 11.9245 11.9245 12.1804 12.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.0000 ( 4140 PWs) bands (ev): -33.2099 -33.2099 -33.1960 -33.1960 -16.7868 -16.7868 -16.3164 -16.3164 -14.4275 -14.4275 -14.3399 -14.3399 -14.0836 -14.0836 -14.0455 -14.0455 -13.9864 -13.9864 -13.7404 -13.7404 -8.0513 -8.0513 -7.6431 -7.6431 1.3707 1.3707 1.5899 1.5899 1.6244 1.6244 1.8661 1.8661 2.4907 2.4907 2.5380 2.5380 3.2784 3.2784 3.3385 3.3385 3.8619 3.8619 4.2744 4.2744 4.5266 4.5266 4.7050 4.7050 11.5398 11.5398 11.6098 11.6098 11.6444 11.6444 12.0293 12.0294 12.1530 12.1533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.1428 ( 4154 PWs) bands (ev): -33.2098 -33.2098 -33.1961 -33.1961 -16.7873 -16.7873 -16.3167 -16.3167 -14.4275 -14.4275 -14.3380 -14.3380 -14.0807 -14.0807 -14.0463 -14.0463 -13.9898 -13.9898 -13.7404 -13.7404 -8.0539 -8.0539 -7.6366 -7.6366 1.3893 1.3893 1.5957 1.5957 1.6231 1.6231 1.8931 1.8931 2.4487 2.4487 2.5178 2.5178 3.1172 3.1172 3.2769 3.2769 3.8991 3.8991 4.4341 4.4341 4.5246 4.5246 4.7403 4.7403 11.5204 11.5204 11.5659 11.5659 11.7980 11.7980 11.9886 11.9886 12.1544 12.1544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.2856 ( 4160 PWs) bands (ev): -33.2096 -33.2096 -33.1963 -33.1963 -16.7878 -16.7878 -16.3169 -16.3169 -14.4274 -14.4274 -14.3362 -14.3362 -14.0768 -14.0768 -14.0488 -14.0488 -13.9925 -13.9925 -13.7404 -13.7404 -8.0565 -8.0565 -7.6302 -7.6302 1.3859 1.3859 1.6111 1.6111 1.6659 1.6659 1.8945 1.8945 2.3916 2.3916 2.4998 2.4998 3.0280 3.0280 3.1789 3.1789 3.9381 3.9381 4.4965 4.4965 4.6630 4.6630 4.7019 4.7019 11.5028 11.5028 11.5099 11.5099 11.8900 11.8900 12.0372 12.0372 12.1922 12.1922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.0000 ( 4160 PWs) bands (ev): -33.2028 -33.2028 -33.1978 -33.1978 -16.6835 -16.6835 -16.5211 -16.5211 -14.3987 -14.3987 -14.3611 -14.3611 -14.0784 -14.0784 -14.0604 -14.0604 -13.8788 -13.8788 -13.7841 -13.7841 -7.8720 -7.8720 -7.7209 -7.7209 1.4405 1.4405 1.6347 1.6347 1.8425 1.8425 1.8837 1.8837 2.1821 2.1821 2.2143 2.2143 3.1559 3.1559 3.2038 3.2038 4.0520 4.0520 4.2855 4.2855 4.4041 4.4041 4.5781 4.5781 11.4231 11.4231 11.4833 11.4833 11.8445 11.8445 11.9808 11.9809 12.2650 12.2651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4158 PWs) bands (ev): -33.2027 -33.2027 -33.1979 -33.1979 -16.6841 -16.6841 -16.5217 -16.5217 -14.3962 -14.3962 -14.3583 -14.3583 -14.0744 -14.0744 -14.0579 -14.0579 -13.8852 -13.8852 -13.7891 -13.7891 -7.8700 -7.8700 -7.7179 -7.7179 1.5087 1.5087 1.6692 1.6692 1.8232 1.8232 1.8781 1.8781 2.1079 2.1079 2.1937 2.1937 3.0547 3.0547 3.0864 3.0864 4.0741 4.0741 4.2911 4.2911 4.5419 4.5419 4.6587 4.6587 11.4397 11.4397 11.5142 11.5142 11.9975 11.9976 12.1197 12.1197 12.1539 12.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2856 ( 4172 PWs) bands (ev): -33.2027 -33.2027 -33.1979 -33.1979 -16.6848 -16.6848 -16.5222 -16.5222 -14.3936 -14.3936 -14.3555 -14.3555 -14.0698 -14.0698 -14.0556 -14.0556 -13.8918 -13.8918 -13.7945 -13.7945 -7.8680 -7.8680 -7.7149 -7.7149 1.5883 1.5883 1.7688 1.7688 1.7917 1.7917 1.8729 1.8729 1.9495 1.9495 2.1833 2.1833 2.9796 2.9796 2.9842 2.9842 4.0968 4.0968 4.2940 4.2940 4.6695 4.6695 4.7188 4.7188 11.4493 11.4493 11.5513 11.5513 12.0691 12.0691 12.1466 12.1466 12.2446 12.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1429-0.0000 ( 4173 PWs) bands (ev): -33.2139 -33.2139 -33.1957 -33.1957 -16.8268 -16.8268 -16.1975 -16.1975 -14.4457 -14.4457 -14.3378 -14.3378 -14.0867 -14.0867 -14.0514 -14.0514 -14.0173 -14.0173 -13.7346 -13.7346 -8.1445 -8.1445 -7.6275 -7.6275 1.3047 1.3047 1.4268 1.4268 1.6678 1.6678 1.9881 1.9881 2.4041 2.4041 2.9280 2.9280 3.3062 3.3062 3.4134 3.4134 3.7592 3.7592 4.3063 4.3063 4.6746 4.6746 4.7709 4.7709 11.0738 11.0738 11.5514 11.5514 11.7013 11.7013 12.0032 12.0032 12.2123 12.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1429 0.1428 ( 4156 PWs) bands (ev): -33.2137 -33.2137 -33.1959 -33.1959 -16.8271 -16.8271 -16.1975 -16.1975 -14.4482 -14.4482 -14.3363 -14.3363 -14.0892 -14.0892 -14.0526 -14.0526 -14.0158 -14.0158 -13.7302 -13.7302 -8.1516 -8.1516 -7.6168 -7.6168 1.2628 1.2628 1.4498 1.4498 1.6671 1.6671 1.9739 1.9739 2.4299 2.4299 2.8949 2.8949 3.2976 3.2976 3.4986 3.4986 3.6017 3.6017 4.4508 4.4508 4.6331 4.6331 4.7468 4.7468 11.2045 11.2045 11.7199 11.7199 11.8807 11.8807 12.0008 12.0008 12.0509 12.0509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1429-0.2856 ( 4172 PWs) bands (ev): -33.2135 -33.2135 -33.1961 -33.1961 -16.8274 -16.8274 -16.1974 -16.1974 -14.4508 -14.4508 -14.3349 -14.3349 -14.0917 -14.0917 -14.0538 -14.0538 -14.0145 -14.0145 -13.7259 -13.7259 -8.1586 -8.1586 -7.6064 -7.6064 1.2196 1.2196 1.4780 1.4780 1.6663 1.6663 1.9601 1.9601 2.4523 2.4523 2.8700 2.8700 3.3232 3.3232 3.4236 3.4236 3.5992 3.5992 4.5541 4.5541 4.6443 4.6443 4.6736 4.6736 11.4197 11.4197 11.7065 11.7065 11.8020 11.8020 12.0981 12.0982 12.1034 12.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2857-0.0000 ( 4162 PWs) bands (ev): -33.2078 -33.2078 -33.1952 -33.1952 -16.7819 -16.7819 -16.3630 -16.3630 -14.4448 -14.4448 -14.3294 -14.3294 -14.1025 -14.1025 -14.0603 -14.0603 -13.9395 -13.9395 -13.7190 -13.7190 -8.0191 -8.0191 -7.6462 -7.6462 1.3018 1.3018 1.4731 1.4731 1.8958 1.8958 1.9677 1.9677 2.0920 2.0920 2.8565 2.8565 3.1525 3.1525 3.1879 3.1879 3.8277 3.8277 4.1691 4.1691 4.5434 4.5434 4.7198 4.7198 11.6602 11.6603 11.7246 11.7246 11.7899 11.7899 11.8781 11.8782 12.1683 12.1684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2857 0.1428 ( 4158 PWs) bands (ev): -33.2077 -33.2077 -33.1954 -33.1954 -16.7824 -16.7824 -16.3631 -16.3631 -14.4456 -14.4456 -14.3273 -14.3273 -14.1012 -14.1012 -14.0613 -14.0613 -13.9396 -13.9396 -13.7201 -13.7201 -8.0196 -8.0196 -7.6413 -7.6413 1.2463 1.2463 1.5359 1.5359 1.9096 1.9096 1.9666 1.9666 2.0567 2.0567 2.8367 2.8367 3.1258 3.1258 3.1880 3.1880 3.6821 3.6821 4.3847 4.3847 4.5039 4.5039 4.7279 4.7279 11.6800 11.6800 11.7659 11.7659 11.8709 11.8709 12.0743 12.0743 12.2741 12.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2857-0.2856 ( 4146 PWs) bands (ev): -33.2075 -33.2075 -33.1955 -33.1955 -16.7829 -16.7829 -16.3631 -16.3631 -14.4464 -14.4464 -14.3252 -14.3252 -14.0996 -14.0996 -14.0625 -14.0625 -13.9396 -13.9396 -13.7213 -13.7213 -8.0200 -8.0200 -7.6364 -7.6364 1.1960 1.1960 1.6180 1.6180 1.9021 1.9021 1.9677 1.9677 2.0182 2.0182 2.8169 2.8169 3.0740 3.0740 3.1665 3.1665 3.6789 3.6789 4.4053 4.4053 4.5754 4.5754 4.7217 4.7217 11.6577 11.6577 11.7701 11.7701 12.0966 12.0966 12.1766 12.1767 12.2020 12.2021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4286-0.0000 ( 4167 PWs) bands (ev): -33.2011 -33.2011 -33.1966 -33.1966 -16.6915 -16.6915 -16.5461 -16.5461 -14.4236 -14.4236 -14.3466 -14.3466 -14.0937 -14.0937 -14.0744 -14.0744 -13.8506 -13.8506 -13.7493 -13.7493 -7.8579 -7.8579 -7.7203 -7.7203 1.4289 1.4289 1.5759 1.5759 1.6467 1.6467 1.8243 1.8243 2.2981 2.2981 2.6191 2.6191 3.0187 3.0187 3.0547 3.0547 3.9644 3.9644 4.1553 4.1553 4.4687 4.4687 4.6019 4.6019 11.5746 11.5746 11.6441 11.6441 11.9022 11.9022 11.9310 11.9310 12.3128 12.3132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4286 0.1428 ( 4164 PWs) bands (ev): -33.2011 -33.2011 -33.1967 -33.1967 -16.6920 -16.6920 -16.5464 -16.5464 -14.4229 -14.4229 -14.3436 -14.3436 -14.0911 -14.0911 -14.0733 -14.0733 -13.8537 -13.8537 -13.7535 -13.7535 -7.8549 -7.8549 -7.7175 -7.7175 1.3604 1.3604 1.5656 1.5656 1.7206 1.7206 1.8196 1.8196 2.2898 2.2898 2.6006 2.6006 3.0043 3.0043 3.0237 3.0237 3.9179 3.9179 4.1778 4.1778 4.5191 4.5191 4.6361 4.6361 11.6464 11.6464 11.6897 11.6898 12.0581 12.0581 12.1101 12.1101 12.3435 12.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4286-0.2856 ( 4168 PWs) bands (ev): -33.2010 -33.2010 -33.1967 -33.1967 -16.6926 -16.6926 -16.5468 -16.5468 -14.4222 -14.4222 -14.3406 -14.3406 -14.0886 -14.0886 -14.0721 -14.0721 -13.8568 -13.8568 -13.7578 -13.7578 -7.8519 -7.8519 -7.7146 -7.7146 1.3046 1.3046 1.5841 1.5841 1.7420 1.7420 1.8241 1.8241 2.2818 2.2818 2.5790 2.5790 2.9866 2.9866 3.0024 3.0024 3.9049 3.9049 4.1652 4.1652 4.5763 4.5763 4.6626 4.6626 11.6978 11.6978 11.7656 11.7657 12.2139 12.2141 12.2556 12.2557 12.3443 12.3446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.0000 ( 4164 PWs) bands (ev): -33.2026 -33.2026 -33.1939 -33.1939 -16.7604 -16.7604 -16.4780 -16.4780 -14.4538 -14.4538 -14.3301 -14.3301 -14.1197 -14.1197 -14.0773 -14.0773 -13.8571 -13.8571 -13.6955 -13.6955 -7.9326 -7.9326 -7.6665 -7.6665 1.1531 1.1531 1.6410 1.6410 1.6633 1.6633 2.0000 2.0000 2.3384 2.3384 2.8648 2.8648 2.8931 2.8931 2.9960 2.9960 3.8086 3.8086 4.1144 4.1144 4.4693 4.4693 4.6713 4.6713 11.7224 11.7225 11.7430 11.7430 11.8402 11.8402 12.3115 12.3115 12.3780 12.3781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4170 PWs) bands (ev): -33.2025 -33.2025 -33.1940 -33.1940 -16.7608 -16.7608 -16.4779 -16.4779 -14.4551 -14.4551 -14.3284 -14.3284 -14.1193 -14.1193 -14.0774 -14.0774 -13.8558 -13.8558 -13.6978 -13.6978 -7.9292 -7.9292 -7.6638 -7.6638 1.0800 1.0800 1.6125 1.6125 1.7207 1.7207 1.9509 1.9509 2.3381 2.3381 2.8996 2.8996 2.9633 2.9633 3.0960 3.0960 3.5941 3.5941 4.2672 4.2672 4.3865 4.3865 4.6571 4.6571 11.7803 11.7803 11.9095 11.9095 12.0866 12.0866 12.3815 12.3815 12.4512 12.4514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.2856 ( 4142 PWs) bands (ev): -33.2024 -33.2024 -33.1941 -33.1941 -16.7612 -16.7612 -16.4777 -16.4777 -14.4564 -14.4564 -14.3265 -14.3265 -14.1189 -14.1189 -14.0774 -14.0774 -13.8545 -13.8545 -13.7001 -13.7001 -7.9258 -7.9258 -7.6611 -7.6611 1.0156 1.0156 1.6087 1.6087 1.7444 1.7444 1.9088 1.9088 2.3377 2.3377 2.9075 2.9075 3.0807 3.0807 3.2175 3.2175 3.4117 3.4117 4.2790 4.2790 4.3647 4.3647 4.6422 4.6422 11.8595 11.8595 12.0472 12.0472 12.3843 12.3845 12.4538 12.4539 12.5462 12.5474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4178 PWs) bands (ev): -33.1972 -33.1972 -33.1941 -33.1941 -16.7060 -16.7060 -16.6069 -16.6069 -14.4392 -14.4392 -14.3488 -14.3488 -14.1128 -14.1128 -14.0917 -14.0917 -13.7874 -13.7874 -13.7052 -13.7052 -7.8212 -7.8212 -7.7238 -7.7238 1.1705 1.1705 1.3494 1.3494 1.7986 1.7986 1.9380 1.9380 2.6798 2.6798 2.7088 2.7088 2.7363 2.7363 2.9257 2.9257 3.8742 3.8742 4.0514 4.0514 4.4150 4.4150 4.5393 4.5393 11.8073 11.8073 11.8253 11.8253 11.9091 11.9092 12.2723 12.2723 12.5432 12.5432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4158 PWs) bands (ev): -33.1972 -33.1972 -33.1942 -33.1942 -16.7063 -16.7063 -16.6068 -16.6068 -14.4401 -14.4401 -14.3471 -14.3471 -14.1135 -14.1135 -14.0905 -14.0905 -13.7871 -13.7871 -13.7073 -13.7073 -7.8166 -7.8166 -7.7207 -7.7207 1.0930 1.0930 1.2957 1.2957 1.8229 1.8229 1.9089 1.9089 2.6797 2.6797 2.8169 2.8169 2.8383 2.8383 2.9422 2.9422 3.7945 3.7945 4.0600 4.0600 4.3732 4.3732 4.5113 4.5113 11.9316 11.9316 11.9409 11.9409 12.1617 12.1617 12.3604 12.3604 12.5922 12.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2856 ( 4142 PWs) bands (ev): -33.1972 -33.1972 -33.1942 -33.1942 -16.7065 -16.7065 -16.6068 -16.6068 -14.4411 -14.4411 -14.3455 -14.3455 -14.1145 -14.1145 -14.0890 -14.0890 -13.7867 -13.7867 -13.7093 -13.7093 -7.8119 -7.8119 -7.7176 -7.7176 1.0256 1.0256 1.2473 1.2473 1.8375 1.8375 1.8792 1.8792 2.6791 2.6791 2.8823 2.8823 2.9733 2.9733 3.0021 3.0021 3.6990 3.6990 4.0203 4.0203 4.3528 4.3528 4.4879 4.4879 12.0150 12.0150 12.1076 12.1076 12.4924 12.4925 12.5253 12.5253 12.5836 12.5836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4156 PWs) bands (ev): -33.1937 -33.1937 -33.1926 -33.1926 -16.7047 -16.7047 -16.6695 -16.6695 -14.4241 -14.4241 -14.3733 -14.3733 -14.1133 -14.1133 -14.1010 -14.1010 -13.7341 -13.7341 -13.6957 -13.6957 -7.7767 -7.7767 -7.7413 -7.7413 1.0623 1.0623 1.1265 1.1265 1.9951 1.9951 2.0477 2.0477 2.5205 2.5205 2.5368 2.5368 2.9415 2.9415 3.0315 3.0315 3.8936 3.8936 4.0069 4.0069 4.2881 4.2881 4.3741 4.3741 11.9200 11.9201 11.9389 11.9389 12.2384 12.2384 12.5395 12.5395 12.7801 12.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4164 PWs) bands (ev): -33.1937 -33.1937 -33.1926 -33.1926 -16.7047 -16.7047 -16.6694 -16.6694 -14.4254 -14.4254 -14.3732 -14.3732 -14.1150 -14.1150 -14.1008 -14.1008 -13.7327 -13.7327 -13.6956 -13.6956 -7.7717 -7.7717 -7.7373 -7.7373 1.0016 1.0016 1.0806 1.0806 1.9305 1.9305 1.9535 1.9535 2.6917 2.6917 2.7006 2.7006 2.9417 2.9417 3.0357 3.0357 3.8842 3.8842 4.0528 4.0528 4.1969 4.1969 4.3187 4.3187 12.0729 12.0729 12.0956 12.0956 12.3339 12.3339 12.4982 12.4982 12.8069 12.8069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2856 ( 4152 PWs) bands (ev): -33.1936 -33.1936 -33.1926 -33.1926 -16.7046 -16.7046 -16.6692 -16.6692 -14.4267 -14.4267 -14.3731 -14.3731 -14.1168 -14.1168 -14.1005 -14.1005 -13.7314 -13.7314 -13.6956 -13.6956 -7.7666 -7.7666 -7.7332 -7.7332 0.9451 0.9451 1.0358 1.0358 1.8837 1.8837 1.8878 1.8878 2.8403 2.8403 2.8639 2.8639 2.9425 2.9425 3.0469 3.0469 3.8385 3.8385 4.0922 4.0922 4.0964 4.0964 4.2796 4.2796 12.1802 12.1802 12.3134 12.3134 12.4722 12.4722 12.6256 12.6256 12.6939 12.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4171 PWs) bands (ev): -33.2161 -33.2161 -33.1964 -33.1964 -16.8401 -16.8401 -16.1286 -16.1286 -14.4357 -14.4357 -14.3564 -14.3564 -14.0695 -14.0695 -14.0602 -14.0602 -14.0403 -14.0403 -13.7473 -13.7473 -8.2017 -8.2017 -7.6137 -7.6137 1.3240 1.3240 1.4439 1.4439 1.4755 1.4755 1.9785 1.9785 2.7308 2.7308 2.7742 2.7742 3.2532 3.2532 3.6137 3.6137 3.7938 3.7938 4.4401 4.4401 4.6824 4.6824 4.7666 4.7666 10.9109 10.9109 11.7182 11.7182 11.7586 11.7587 11.9018 11.9018 12.0088 12.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2857 0.1428 ( 4154 PWs) bands (ev): -33.2098 -33.2098 -33.1961 -33.1961 -16.7873 -16.7873 -16.3167 -16.3167 -14.4275 -14.4275 -14.3380 -14.3380 -14.0807 -14.0807 -14.0463 -14.0463 -13.9898 -13.9898 -13.7404 -13.7404 -8.0539 -8.0539 -7.6366 -7.6366 1.3893 1.3893 1.5957 1.5957 1.6231 1.6231 1.8931 1.8931 2.4487 2.4487 2.5178 2.5178 3.1172 3.1172 3.2769 3.2769 3.8991 3.8991 4.4341 4.4341 4.5246 4.5246 4.7403 4.7403 11.5204 11.5204 11.5659 11.5659 11.7980 11.7980 11.9886 11.9886 12.1544 12.1544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4286 0.1428 ( 4158 PWs) bands (ev): -33.2027 -33.2027 -33.1979 -33.1979 -16.6841 -16.6841 -16.5217 -16.5217 -14.3962 -14.3962 -14.3583 -14.3583 -14.0744 -14.0744 -14.0579 -14.0579 -13.8852 -13.8852 -13.7891 -13.7891 -7.8700 -7.8700 -7.7179 -7.7179 1.5087 1.5087 1.6692 1.6692 1.8232 1.8232 1.8781 1.8781 2.1079 2.1079 2.1937 2.1937 3.0547 3.0547 3.0864 3.0864 4.0741 4.0741 4.2911 4.2911 4.5419 4.5419 4.6586 4.6586 11.4397 11.4397 11.5142 11.5142 11.9975 11.9976 12.1197 12.1197 12.1539 12.1541 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 1.0000 1.0000 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 = 0.1429-0.1429-0.0000 ( 4173 PWs) bands (ev): -33.2139 -33.2139 -33.1957 -33.1957 -16.8268 -16.8268 -16.1975 -16.1975 -14.4457 -14.4457 -14.3378 -14.3378 -14.0867 -14.0867 -14.0514 -14.0514 -14.0173 -14.0173 -13.7346 -13.7346 -8.1445 -8.1445 -7.6275 -7.6275 1.3047 1.3047 1.4268 1.4268 1.6678 1.6678 1.9881 1.9881 2.4041 2.4041 2.9280 2.9280 3.3062 3.3062 3.4134 3.4134 3.7592 3.7592 4.3063 4.3063 4.6746 4.6746 4.7709 4.7709 11.0738 11.0738 11.5514 11.5514 11.7013 11.7013 12.0032 12.0032 12.2125 12.2130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1429 0.1428 ( 4156 PWs) bands (ev): -33.2137 -33.2137 -33.1959 -33.1959 -16.8271 -16.8271 -16.1975 -16.1975 -14.4482 -14.4482 -14.3363 -14.3363 -14.0892 -14.0892 -14.0526 -14.0526 -14.0158 -14.0158 -13.7302 -13.7302 -8.1516 -8.1516 -7.6168 -7.6168 1.2628 1.2628 1.4498 1.4498 1.6671 1.6671 1.9739 1.9739 2.4299 2.4299 2.8949 2.8949 3.2976 3.2976 3.4986 3.4986 3.6017 3.6017 4.4508 4.4508 4.6331 4.6331 4.7468 4.7468 11.2045 11.2045 11.7199 11.7199 11.8807 11.8807 12.0008 12.0008 12.0509 12.0509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429 0.1429 0.1428 ( 4156 PWs) bands (ev): -33.2137 -33.2137 -33.1959 -33.1959 -16.8271 -16.8271 -16.1975 -16.1975 -14.4482 -14.4482 -14.3363 -14.3363 -14.0892 -14.0892 -14.0526 -14.0526 -14.0158 -14.0158 -13.7302 -13.7302 -8.1516 -8.1516 -7.6168 -7.6168 1.2628 1.2628 1.4498 1.4498 1.6671 1.6671 1.9739 1.9739 2.4299 2.4299 2.8949 2.8949 3.2976 3.2976 3.4986 3.4986 3.6017 3.6017 4.4508 4.4508 4.6331 4.6331 4.7468 4.7468 11.2045 11.2045 11.7199 11.7199 11.8807 11.8807 12.0008 12.0008 12.0509 12.0509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1429-0.2856 ( 4172 PWs) bands (ev): -33.2135 -33.2135 -33.1961 -33.1961 -16.8274 -16.8274 -16.1974 -16.1974 -14.4508 -14.4508 -14.3349 -14.3349 -14.0917 -14.0917 -14.0538 -14.0538 -14.0145 -14.0145 -13.7259 -13.7259 -8.1586 -8.1586 -7.6064 -7.6064 1.2196 1.2196 1.4780 1.4780 1.6663 1.6663 1.9601 1.9601 2.4523 2.4523 2.8700 2.8700 3.3232 3.3232 3.4236 3.4236 3.5992 3.5992 4.5541 4.5541 4.6443 4.6443 4.6736 4.6736 11.4197 11.4197 11.7065 11.7065 11.8020 11.8020 12.0980 12.0981 12.1034 12.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1429-0.0000 ( 4162 PWs) bands (ev): -33.2078 -33.2078 -33.1952 -33.1952 -16.7819 -16.7819 -16.3630 -16.3630 -14.4448 -14.4448 -14.3294 -14.3294 -14.1025 -14.1025 -14.0603 -14.0603 -13.9395 -13.9395 -13.7190 -13.7190 -8.0191 -8.0191 -7.6462 -7.6462 1.3018 1.3018 1.4731 1.4731 1.8958 1.8958 1.9677 1.9677 2.0920 2.0920 2.8565 2.8565 3.1525 3.1525 3.1879 3.1879 3.8277 3.8277 4.1691 4.1691 4.5434 4.5434 4.7198 4.7198 11.6602 11.6602 11.7246 11.7246 11.7899 11.7899 11.8781 11.8781 12.1683 12.1684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.2857 0.1428 ( 4158 PWs) bands (ev): -33.2077 -33.2077 -33.1954 -33.1954 -16.7824 -16.7824 -16.3631 -16.3631 -14.4456 -14.4456 -14.3273 -14.3273 -14.1012 -14.1012 -14.0613 -14.0613 -13.9396 -13.9396 -13.7201 -13.7201 -8.0196 -8.0196 -7.6413 -7.6413 1.2463 1.2463 1.5359 1.5359 1.9096 1.9096 1.9666 1.9666 2.0567 2.0567 2.8367 2.8367 3.1258 3.1258 3.1880 3.1880 3.6821 3.6821 4.3847 4.3847 4.5039 4.5039 4.7279 4.7279 11.6800 11.6800 11.7659 11.7659 11.8709 11.8709 12.0743 12.0743 12.2740 12.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1429 0.1428 ( 4158 PWs) bands (ev): -33.2077 -33.2077 -33.1954 -33.1954 -16.7824 -16.7824 -16.3631 -16.3631 -14.4456 -14.4456 -14.3273 -14.3273 -14.1012 -14.1012 -14.0613 -14.0613 -13.9396 -13.9396 -13.7201 -13.7201 -8.0196 -8.0196 -7.6413 -7.6413 1.2463 1.2463 1.5359 1.5359 1.9096 1.9096 1.9666 1.9666 2.0567 2.0567 2.8367 2.8367 3.1258 3.1258 3.1880 3.1880 3.6821 3.6821 4.3847 4.3847 4.5039 4.5039 4.7279 4.7279 11.6800 11.6800 11.7659 11.7659 11.8709 11.8709 12.0743 12.0743 12.2740 12.2741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.1428 ( 4158 PWs) bands (ev): -33.2077 -33.2077 -33.1954 -33.1954 -16.7824 -16.7824 -16.3631 -16.3631 -14.4456 -14.4456 -14.3273 -14.3273 -14.1012 -14.1012 -14.0613 -14.0613 -13.9396 -13.9396 -13.7201 -13.7201 -8.0196 -8.0196 -7.6413 -7.6413 1.2463 1.2463 1.5359 1.5359 1.9096 1.9096 1.9666 1.9666 2.0567 2.0567 2.8367 2.8367 3.1258 3.1258 3.1880 3.1880 3.6821 3.6821 4.3847 4.3847 4.5039 4.5039 4.7279 4.7279 11.6800 11.6800 11.7659 11.7659 11.8709 11.8709 12.0743 12.0743 12.2740 12.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1429-0.2856 ( 4146 PWs) bands (ev): -33.2075 -33.2075 -33.1955 -33.1955 -16.7829 -16.7829 -16.3631 -16.3631 -14.4464 -14.4464 -14.3252 -14.3252 -14.0996 -14.0996 -14.0625 -14.0625 -13.9396 -13.9396 -13.7213 -13.7213 -8.0200 -8.0200 -7.6364 -7.6364 1.1960 1.1960 1.6180 1.6180 1.9021 1.9021 1.9677 1.9677 2.0182 2.0182 2.8169 2.8169 3.0740 3.0740 3.1665 3.1665 3.6789 3.6789 4.4053 4.4053 4.5754 4.5754 4.7217 4.7217 11.6577 11.6577 11.7701 11.7701 12.0966 12.0966 12.1767 12.1768 12.2020 12.2020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1429-0.0000 ( 4167 PWs) bands (ev): -33.2011 -33.2011 -33.1966 -33.1966 -16.6915 -16.6915 -16.5461 -16.5461 -14.4236 -14.4236 -14.3466 -14.3466 -14.0937 -14.0937 -14.0744 -14.0744 -13.8506 -13.8506 -13.7493 -13.7493 -7.8579 -7.8579 -7.7203 -7.7203 1.4289 1.4289 1.5759 1.5759 1.6467 1.6467 1.8243 1.8243 2.2981 2.2981 2.6191 2.6191 3.0187 3.0187 3.0547 3.0547 3.9644 3.9644 4.1553 4.1553 4.4687 4.4687 4.6019 4.6019 11.5746 11.5746 11.6441 11.6441 11.9022 11.9022 11.9310 11.9310 12.3127 12.3127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.4286 0.1428 ( 4164 PWs) bands (ev): -33.2011 -33.2011 -33.1967 -33.1967 -16.6920 -16.6920 -16.5464 -16.5464 -14.4229 -14.4229 -14.3436 -14.3436 -14.0911 -14.0911 -14.0733 -14.0733 -13.8537 -13.8537 -13.7535 -13.7535 -7.8549 -7.8549 -7.7175 -7.7175 1.3604 1.3604 1.5656 1.5656 1.7206 1.7206 1.8196 1.8196 2.2898 2.2898 2.6006 2.6006 3.0043 3.0043 3.0237 3.0237 3.9179 3.9179 4.1778 4.1778 4.5191 4.5191 4.6361 4.6361 11.6464 11.6464 11.6897 11.6898 12.0581 12.0581 12.1101 12.1101 12.3435 12.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1429 0.1428 ( 4164 PWs) bands (ev): -33.2011 -33.2011 -33.1967 -33.1967 -16.6920 -16.6920 -16.5464 -16.5464 -14.4229 -14.4229 -14.3436 -14.3436 -14.0911 -14.0911 -14.0733 -14.0733 -13.8537 -13.8537 -13.7535 -13.7535 -7.8549 -7.8549 -7.7175 -7.7175 1.3604 1.3604 1.5656 1.5656 1.7206 1.7206 1.8196 1.8196 2.2898 2.2898 2.6006 2.6006 3.0043 3.0043 3.0237 3.0237 3.9179 3.9179 4.1778 4.1778 4.5191 4.5191 4.6361 4.6361 11.6464 11.6464 11.6897 11.6897 12.0581 12.0581 12.1101 12.1101 12.3435 12.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.1428 ( 4164 PWs) bands (ev): -33.2011 -33.2011 -33.1967 -33.1967 -16.6920 -16.6920 -16.5464 -16.5464 -14.4229 -14.4229 -14.3436 -14.3436 -14.0911 -14.0911 -14.0733 -14.0733 -13.8537 -13.8537 -13.7535 -13.7535 -7.8549 -7.8549 -7.7175 -7.7175 1.3604 1.3604 1.5656 1.5656 1.7206 1.7206 1.8196 1.8196 2.2898 2.2898 2.6006 2.6006 3.0043 3.0043 3.0237 3.0237 3.9179 3.9179 4.1778 4.1778 4.5191 4.5191 4.6361 4.6361 11.6464 11.6464 11.6898 11.6898 12.0581 12.0581 12.1101 12.1101 12.3435 12.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1429-0.2856 ( 4168 PWs) bands (ev): -33.2010 -33.2010 -33.1967 -33.1967 -16.6926 -16.6926 -16.5468 -16.5468 -14.4222 -14.4222 -14.3406 -14.3406 -14.0886 -14.0886 -14.0721 -14.0721 -13.8568 -13.8568 -13.7578 -13.7578 -7.8519 -7.8519 -7.7146 -7.7146 1.3046 1.3046 1.5841 1.5841 1.7420 1.7420 1.8241 1.8241 2.2818 2.2818 2.5790 2.5790 2.9866 2.9866 3.0024 3.0024 3.9049 3.9049 4.1652 4.1652 4.5763 4.5763 4.6626 4.6626 11.6978 11.6978 11.7656 11.7657 12.2139 12.2140 12.2556 12.2557 12.3443 12.3458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2857-0.0000 ( 4164 PWs) bands (ev): -33.2026 -33.2026 -33.1939 -33.1939 -16.7604 -16.7604 -16.4780 -16.4780 -14.4538 -14.4538 -14.3301 -14.3301 -14.1197 -14.1197 -14.0773 -14.0773 -13.8571 -13.8571 -13.6955 -13.6955 -7.9326 -7.9326 -7.6665 -7.6665 1.1531 1.1531 1.6410 1.6410 1.6633 1.6633 2.0000 2.0000 2.3384 2.3384 2.8648 2.8648 2.8931 2.8931 2.9960 2.9960 3.8086 3.8086 4.1144 4.1144 4.4693 4.4693 4.6713 4.6713 11.7225 11.7225 11.7430 11.7430 11.8402 11.8402 12.3115 12.3115 12.3780 12.3780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4170 PWs) bands (ev): -33.2025 -33.2025 -33.1940 -33.1940 -16.7608 -16.7608 -16.4779 -16.4779 -14.4551 -14.4551 -14.3284 -14.3284 -14.1193 -14.1193 -14.0774 -14.0774 -13.8558 -13.8558 -13.6978 -13.6978 -7.9292 -7.9292 -7.6638 -7.6638 1.0800 1.0800 1.6125 1.6125 1.7207 1.7207 1.9509 1.9509 2.3381 2.3381 2.8996 2.8996 2.9633 2.9633 3.0960 3.0960 3.5941 3.5941 4.2672 4.2672 4.3865 4.3865 4.6571 4.6571 11.7803 11.7803 11.9095 11.9095 12.0866 12.0866 12.3815 12.3815 12.4513 12.4513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4170 PWs) bands (ev): -33.2025 -33.2025 -33.1940 -33.1940 -16.7608 -16.7608 -16.4779 -16.4779 -14.4551 -14.4551 -14.3284 -14.3284 -14.1193 -14.1193 -14.0774 -14.0774 -13.8558 -13.8558 -13.6978 -13.6978 -7.9292 -7.9292 -7.6638 -7.6638 1.0800 1.0800 1.6125 1.6125 1.7207 1.7207 1.9509 1.9509 2.3381 2.3381 2.8996 2.8996 2.9633 2.9633 3.0960 3.0960 3.5941 3.5941 4.2672 4.2672 4.3865 4.3865 4.6571 4.6571 11.7803 11.7803 11.9095 11.9095 12.0866 12.0867 12.3814 12.3815 12.4512 12.4513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2857-0.2856 ( 4142 PWs) bands (ev): -33.2024 -33.2024 -33.1941 -33.1941 -16.7612 -16.7612 -16.4777 -16.4777 -14.4564 -14.4564 -14.3265 -14.3265 -14.1189 -14.1189 -14.0774 -14.0774 -13.8545 -13.8545 -13.7001 -13.7001 -7.9258 -7.9258 -7.6611 -7.6611 1.0156 1.0156 1.6087 1.6087 1.7444 1.7444 1.9088 1.9088 2.3377 2.3377 2.9075 2.9075 3.0807 3.0807 3.2175 3.2175 3.4117 3.4117 4.2790 4.2790 4.3647 4.3647 4.6422 4.6422 11.8595 11.8595 12.0472 12.0472 12.3843 12.3845 12.4538 12.4538 12.5467 12.5474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4178 PWs) bands (ev): -33.1972 -33.1972 -33.1941 -33.1941 -16.7060 -16.7060 -16.6069 -16.6069 -14.4392 -14.4392 -14.3488 -14.3488 -14.1128 -14.1128 -14.0917 -14.0917 -13.7874 -13.7874 -13.7052 -13.7052 -7.8212 -7.8212 -7.7238 -7.7238 1.1705 1.1705 1.3494 1.3494 1.7986 1.7986 1.9380 1.9380 2.6798 2.6798 2.7088 2.7088 2.7363 2.7363 2.9257 2.9257 3.8742 3.8742 4.0514 4.0514 4.4150 4.4150 4.5393 4.5393 11.8073 11.8073 11.8253 11.8253 11.9091 11.9092 12.2723 12.2723 12.5433 12.5433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4158 PWs) bands (ev): -33.1972 -33.1972 -33.1942 -33.1942 -16.7063 -16.7063 -16.6068 -16.6068 -14.4401 -14.4401 -14.3471 -14.3471 -14.1135 -14.1135 -14.0905 -14.0905 -13.7871 -13.7871 -13.7073 -13.7073 -7.8166 -7.8166 -7.7207 -7.7207 1.0930 1.0930 1.2957 1.2957 1.8230 1.8230 1.9089 1.9089 2.6797 2.6797 2.8169 2.8169 2.8383 2.8383 2.9422 2.9422 3.7945 3.7945 4.0600 4.0600 4.3732 4.3732 4.5113 4.5113 11.9316 11.9316 11.9409 11.9409 12.1617 12.1617 12.3604 12.3604 12.5922 12.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4158 PWs) bands (ev): -33.1972 -33.1972 -33.1942 -33.1942 -16.7063 -16.7063 -16.6068 -16.6068 -14.4401 -14.4401 -14.3471 -14.3471 -14.1135 -14.1135 -14.0905 -14.0905 -13.7871 -13.7871 -13.7073 -13.7073 -7.8166 -7.8166 -7.7207 -7.7207 1.0930 1.0930 1.2957 1.2957 1.8230 1.8230 1.9089 1.9089 2.6797 2.6797 2.8169 2.8169 2.8383 2.8383 2.9422 2.9422 3.7945 3.7945 4.0600 4.0600 4.3732 4.3732 4.5113 4.5113 11.9316 11.9316 11.9409 11.9409 12.1617 12.1617 12.3604 12.3604 12.5922 12.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4158 PWs) bands (ev): -33.1972 -33.1972 -33.1942 -33.1942 -16.7063 -16.7063 -16.6068 -16.6068 -14.4401 -14.4401 -14.3471 -14.3471 -14.1135 -14.1135 -14.0905 -14.0905 -13.7871 -13.7871 -13.7073 -13.7073 -7.8166 -7.8166 -7.7207 -7.7207 1.0930 1.0930 1.2957 1.2957 1.8229 1.8229 1.9089 1.9089 2.6797 2.6797 2.8169 2.8169 2.8383 2.8383 2.9422 2.9422 3.7945 3.7945 4.0600 4.0600 4.3732 4.3732 4.5113 4.5113 11.9316 11.9316 11.9409 11.9409 12.1617 12.1617 12.3604 12.3604 12.5922 12.5922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.2857-0.2856 ( 4142 PWs) bands (ev): -33.1972 -33.1972 -33.1942 -33.1942 -16.7065 -16.7065 -16.6068 -16.6068 -14.4411 -14.4411 -14.3455 -14.3455 -14.1145 -14.1145 -14.0890 -14.0890 -13.7867 -13.7867 -13.7093 -13.7093 -7.8119 -7.8119 -7.7176 -7.7176 1.0256 1.0256 1.2473 1.2473 1.8375 1.8375 1.8792 1.8792 2.6791 2.6791 2.8823 2.8823 2.9733 2.9733 3.0021 3.0021 3.6990 3.6990 4.0203 4.0203 4.3528 4.3528 4.4879 4.4879 12.0150 12.0150 12.1076 12.1076 12.4924 12.4925 12.5253 12.5253 12.5835 12.5836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4156 PWs) bands (ev): -33.1937 -33.1937 -33.1926 -33.1926 -16.7047 -16.7047 -16.6695 -16.6695 -14.4241 -14.4241 -14.3733 -14.3733 -14.1133 -14.1133 -14.1010 -14.1010 -13.7341 -13.7341 -13.6957 -13.6957 -7.7767 -7.7767 -7.7413 -7.7413 1.0623 1.0623 1.1265 1.1265 1.9951 1.9951 2.0477 2.0477 2.5205 2.5205 2.5368 2.5368 2.9415 2.9415 3.0315 3.0315 3.8936 3.8936 4.0069 4.0069 4.2881 4.2881 4.3741 4.3741 11.9200 11.9201 11.9389 11.9389 12.2384 12.2384 12.5394 12.5395 12.7801 12.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4164 PWs) bands (ev): -33.1937 -33.1937 -33.1926 -33.1926 -16.7047 -16.7047 -16.6694 -16.6694 -14.4254 -14.4254 -14.3732 -14.3732 -14.1150 -14.1150 -14.1008 -14.1008 -13.7327 -13.7327 -13.6956 -13.6956 -7.7717 -7.7717 -7.7373 -7.7373 1.0016 1.0016 1.0806 1.0806 1.9305 1.9305 1.9535 1.9535 2.6917 2.6917 2.7006 2.7006 2.9417 2.9417 3.0357 3.0357 3.8842 3.8842 4.0528 4.0528 4.1969 4.1969 4.3187 4.3187 12.0728 12.0729 12.0956 12.0956 12.3339 12.3339 12.4982 12.4982 12.8068 12.8069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1428 ( 4164 PWs) bands (ev): -33.1937 -33.1937 -33.1926 -33.1926 -16.7047 -16.7047 -16.6694 -16.6694 -14.4254 -14.4254 -14.3732 -14.3732 -14.1150 -14.1150 -14.1008 -14.1008 -13.7327 -13.7327 -13.6956 -13.6956 -7.7717 -7.7717 -7.7373 -7.7373 1.0016 1.0016 1.0806 1.0806 1.9305 1.9305 1.9535 1.9535 2.6917 2.6917 2.7006 2.7006 2.9417 2.9417 3.0357 3.0357 3.8842 3.8842 4.0528 4.0528 4.1969 4.1969 4.3187 4.3187 12.0729 12.0729 12.0956 12.0956 12.3339 12.3339 12.4982 12.4982 12.8068 12.8069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4286-0.2856 ( 4152 PWs) bands (ev): -33.1936 -33.1936 -33.1926 -33.1926 -16.7046 -16.7046 -16.6692 -16.6692 -14.4267 -14.4267 -14.3731 -14.3731 -14.1168 -14.1168 -14.1005 -14.1005 -13.7314 -13.7314 -13.6956 -13.6956 -7.7666 -7.7666 -7.7332 -7.7332 0.9451 0.9451 1.0358 1.0358 1.8837 1.8837 1.8878 1.8878 2.8403 2.8403 2.8639 2.8639 2.9425 2.9425 3.0469 3.0469 3.8385 3.8385 4.0922 4.0922 4.0964 4.0964 4.2796 4.2796 12.1802 12.1802 12.3134 12.3134 12.4722 12.4722 12.6256 12.6256 12.6939 12.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.0741 ev ! total energy = -317.85542441 Ry Harris-Foulkes estimate = -317.85542442 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -123.66863748 Ry hartree contribution = 83.87117023 Ry xc contribution = -65.53560437 Ry ewald contribution = -212.52235279 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CaClF.save init_run : 2.09s CPU 2.26s WALL ( 1 calls) electrons : 95.28s CPU 100.24s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.87s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 83.71s CPU 88.01s WALL ( 11 calls) sum_band : 10.65s CPU 10.82s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.88s CPU 0.90s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.22s WALL ( 1380 calls) cegterg : 80.28s CPU 81.40s WALL ( 660 calls) Called by sum_band: sum_band:bec : 2.94s CPU 2.96s WALL ( 660 calls) addusdens : 0.58s CPU 0.60s WALL ( 11 calls) Called by *egterg: h_psi : 40.15s CPU 40.89s WALL ( 4001 calls) s_psi : 3.39s CPU 3.28s WALL ( 4001 calls) g_psi : 0.06s CPU 0.11s WALL ( 3281 calls) cdiaghg : 30.26s CPU 30.52s WALL ( 3881 calls) cegterg:over : 2.64s CPU 2.77s WALL ( 3281 calls) cegterg:upda : 2.70s CPU 2.75s WALL ( 3281 calls) cegterg:last : 0.64s CPU 0.63s WALL ( 660 calls) cdiaghg:chol : 1.63s CPU 1.76s WALL ( 3881 calls) cdiaghg:inve : 1.10s CPU 1.17s WALL ( 3881 calls) cdiaghg:para : 2.08s CPU 1.90s WALL ( 7762 calls) Called by h_psi: h_psi:vloc : 32.55s CPU 33.07s WALL ( 4001 calls) h_psi:vnl : 7.49s CPU 7.69s WALL ( 4001 calls) add_vuspsi : 3.76s CPU 3.92s WALL ( 4001 calls) General routines calbec : 4.71s CPU 4.79s WALL ( 4661 calls) fft : 0.12s CPU 0.10s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 35.24s CPU 35.77s WALL ( 525452 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 14.30s CPU 14.81s WALL ( 525875 calls) PWSCF : 1m42.41s CPU 1m55.15s WALL This run was terminated on: 16:35:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=