Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 34 9 2100 1571 235 Max 43 35 10 2106 1587 246 Sum 1517 1257 357 75679 56923 8657 bravais-lattice index = 14 lattice parameter (alat) = 7.6836 a.u. unit-cell volume = 769.0234 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 7.683626 celldm(2)= 1.000000 celldm(3)= 1.695278 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 1.695278 ) 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 0.589874 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) Zn 12.00 65.40900 Zn( 1.00) P 5.00 30.97380 P( 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 0.1474684), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2949369), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1474684), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.2949369), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1474684), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.2949369), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1474684), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.2949369), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.1428571 0.1474684), wk = 0.0204082 k( 15) = ( 0.1428571 0.1428571 -0.2949369), wk = 0.0102041 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.2857143 0.1474684), wk = 0.0204082 k( 18) = ( 0.1428571 0.2857143 -0.2949369), wk = 0.0204082 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.4285714 0.1474684), wk = 0.0204082 k( 21) = ( 0.1428571 0.4285714 -0.2949369), wk = 0.0204082 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041 k( 23) = ( 0.2857143 0.2857143 0.1474684), wk = 0.0204082 k( 24) = ( 0.2857143 0.2857143 -0.2949369), wk = 0.0102041 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.2857143 0.4285714 0.1474684), wk = 0.0204082 k( 27) = ( 0.2857143 0.4285714 -0.2949369), wk = 0.0204082 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0102041 k( 29) = ( 0.4285714 0.4285714 0.1474684), wk = 0.0204082 k( 30) = ( 0.4285714 0.4285714 -0.2949369), wk = 0.0102041 k( 31) = ( 0.0000000 -0.1428571 0.1474684), wk = 0.0204082 k( 32) = ( 0.0000000 -0.2857143 0.1474684), wk = 0.0204082 k( 33) = ( 0.0000000 -0.4285714 0.1474684), wk = 0.0204082 k( 34) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.1428571 0.1474684), wk = 0.0102041 k( 36) = ( -0.1428571 0.1428571 0.1474684), wk = 0.0102041 k( 37) = ( 0.1428571 -0.1428571 -0.2949369), wk = 0.0102041 k( 38) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0204082 k( 39) = ( -0.1428571 -0.2857143 0.1474684), wk = 0.0204082 k( 40) = ( 0.2857143 -0.1428571 0.1474684), wk = 0.0204082 k( 41) = ( -0.2857143 0.1428571 0.1474684), wk = 0.0204082 k( 42) = ( 0.2857143 -0.1428571 -0.2949369), wk = 0.0204082 k( 43) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0204082 k( 44) = ( -0.1428571 -0.4285714 0.1474684), wk = 0.0204082 k( 45) = ( 0.4285714 -0.1428571 0.1474684), wk = 0.0204082 k( 46) = ( -0.4285714 0.1428571 0.1474684), wk = 0.0204082 k( 47) = ( 0.4285714 -0.1428571 -0.2949369), wk = 0.0204082 k( 48) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.1474684), wk = 0.0102041 k( 50) = ( -0.2857143 0.2857143 0.1474684), wk = 0.0102041 k( 51) = ( 0.2857143 -0.2857143 -0.2949369), wk = 0.0102041 k( 52) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0204082 k( 53) = ( -0.2857143 -0.4285714 0.1474684), wk = 0.0204082 k( 54) = ( 0.4285714 -0.2857143 0.1474684), wk = 0.0204082 k( 55) = ( -0.4285714 0.2857143 0.1474684), wk = 0.0204082 k( 56) = ( 0.4285714 -0.2857143 -0.2949369), wk = 0.0204082 k( 57) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0102041 k( 58) = ( 0.4285714 -0.4285714 0.1474684), wk = 0.0102041 k( 59) = ( -0.4285714 0.4285714 0.1474684), wk = 0.0102041 k( 60) = ( 0.4285714 -0.4285714 -0.2949369), 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: 75679 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 56923 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 416, 62) NL pseudopotentials 0.52 Mb ( 208, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2102) G-vector shells 0.01 Mb ( 1026) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 416, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 51.98026, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 53.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 3.1 total cpu time spent up to now is 24.4 secs total energy = -519.51959306 Ry Harris-Foulkes estimate = -519.62953497 Ry estimated scf accuracy < 0.18028607 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 3.8 total cpu time spent up to now is 34.8 secs total energy = -519.55916670 Ry Harris-Foulkes estimate = -519.59334611 Ry estimated scf accuracy < 0.06327350 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.9 total cpu time spent up to now is 44.4 secs total energy = -519.57203627 Ry Harris-Foulkes estimate = -519.57750212 Ry estimated scf accuracy < 0.01112975 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 3.3 total cpu time spent up to now is 54.0 secs total energy = -519.57484643 Ry Harris-Foulkes estimate = -519.57544038 Ry estimated scf accuracy < 0.00167989 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 2.9 total cpu time spent up to now is 64.1 secs total energy = -519.57514269 Ry Harris-Foulkes estimate = -519.57519481 Ry estimated scf accuracy < 0.00010786 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 2.4 total cpu time spent up to now is 73.7 secs total energy = -519.57517085 Ry Harris-Foulkes estimate = -519.57517038 Ry estimated scf accuracy < 0.00000106 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 4.1 total cpu time spent up to now is 86.8 secs total energy = -519.57517170 Ry Harris-Foulkes estimate = -519.57517169 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 2.2 total cpu time spent up to now is 95.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7117 PWs) bands (ev): -45.7567 -45.7567 -45.7531 -45.7531 -17.8148 -17.8148 -17.7945 -17.7945 -17.6390 -17.6390 -17.6344 -17.6344 -17.6192 -17.6192 -17.6124 -17.6124 -5.0218 -5.0218 -3.5648 -3.5648 -1.0180 -1.0180 -0.9676 -0.9676 -0.9552 -0.9552 -0.8723 -0.8723 -0.6601 -0.6601 -0.4622 -0.4622 -0.3998 -0.3998 -0.3222 -0.3222 -0.2053 -0.2053 -0.0145 -0.0145 2.0676 2.0676 4.1353 4.1353 4.1538 4.1538 6.0079 6.0079 6.4584 6.4584 6.4844 6.4844 7.3417 7.3417 7.5100 7.5100 8.1735 8.1735 10.2081 10.2081 11.0582 11.0589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7062 PWs) bands (ev): -45.7567 -45.7567 -45.7530 -45.7530 -17.8145 -17.8145 -17.7946 -17.7946 -17.6386 -17.6386 -17.6343 -17.6343 -17.6194 -17.6194 -17.6124 -17.6124 -4.9849 -4.9849 -3.6277 -3.6277 -1.0179 -1.0179 -0.9678 -0.9678 -0.9465 -0.9465 -0.8860 -0.8860 -0.6933 -0.6933 -0.4575 -0.4575 -0.3997 -0.3997 -0.3219 -0.3219 -0.2053 -0.2053 -0.0162 -0.0162 2.3635 2.3635 4.1571 4.1571 4.1763 4.1763 5.1778 5.1778 6.3778 6.3778 6.4039 6.4039 7.3879 7.3879 8.2733 8.2733 8.4597 8.4597 9.9362 9.9362 11.3978 11.3979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.2949 ( 7146 PWs) bands (ev): -45.7567 -45.7567 -45.7531 -45.7531 -17.8145 -17.8145 -17.7949 -17.7949 -17.6385 -17.6385 -17.6344 -17.6344 -17.6199 -17.6199 -17.6126 -17.6126 -4.9447 -4.9447 -3.6937 -3.6937 -1.0179 -1.0179 -0.9680 -0.9680 -0.9211 -0.9211 -0.9180 -0.9180 -0.7196 -0.7196 -0.4544 -0.4544 -0.3997 -0.3997 -0.3216 -0.3216 -0.2053 -0.2053 -0.0176 -0.0176 2.7643 2.7643 4.1797 4.1797 4.1998 4.1998 4.4924 4.4924 6.3001 6.3001 6.3257 6.3257 7.4388 7.4388 8.4155 8.4155 9.3395 9.3395 9.7030 9.7030 10.7635 10.7635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7100 PWs) bands (ev): -45.7564 -45.7564 -45.7532 -45.7532 -17.8143 -17.8143 -17.7961 -17.7961 -17.6385 -17.6385 -17.6351 -17.6351 -17.6192 -17.6192 -17.6137 -17.6137 -4.8925 -4.8925 -3.5453 -3.5453 -1.0041 -1.0041 -0.9513 -0.9513 -0.9237 -0.9237 -0.8532 -0.8532 -0.6596 -0.6596 -0.4508 -0.4508 -0.3621 -0.3621 -0.3343 -0.3343 -0.2131 -0.2131 -0.0792 -0.0792 2.1271 2.1271 3.1806 3.1806 4.3208 4.3208 5.4420 5.4420 5.9328 5.9328 6.4443 6.4443 7.7901 7.7901 8.2304 8.2304 9.1197 9.1197 10.4645 10.4645 10.7406 10.7406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7095 PWs) bands (ev): -45.7564 -45.7564 -45.7532 -45.7532 -17.8142 -17.8142 -17.7962 -17.7962 -17.6383 -17.6383 -17.6351 -17.6351 -17.6195 -17.6195 -17.6137 -17.6137 -4.8570 -4.8570 -3.6012 -3.6012 -1.0042 -1.0042 -0.9509 -0.9509 -0.9222 -0.9222 -0.8575 -0.8575 -0.6801 -0.6801 -0.4493 -0.4493 -0.3711 -0.3711 -0.3339 -0.3339 -0.2169 -0.2169 -0.0816 -0.0816 2.3605 2.3605 3.1834 3.1834 4.3428 4.3428 5.0545 5.0545 5.8645 5.8645 6.3738 6.3738 7.8520 7.8520 8.6540 8.6540 9.1985 9.1985 10.4848 10.4848 10.7368 10.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.2949 ( 7096 PWs) bands (ev): -45.7565 -45.7565 -45.7532 -45.7532 -17.8141 -17.8141 -17.7964 -17.7964 -17.6382 -17.6382 -17.6351 -17.6351 -17.6197 -17.6197 -17.6137 -17.6137 -4.8184 -4.8184 -3.6601 -3.6601 -1.0043 -1.0043 -0.9505 -0.9505 -0.9201 -0.9201 -0.8628 -0.8628 -0.6993 -0.6993 -0.4478 -0.4478 -0.3788 -0.3788 -0.3336 -0.3336 -0.2197 -0.2197 -0.0833 -0.0833 2.6896 2.6896 3.0949 3.0949 4.3658 4.3658 4.7950 4.7950 5.6693 5.6693 6.3045 6.3045 7.9248 7.9248 9.2842 9.2842 9.4349 9.4349 9.9535 9.9535 10.5962 10.5962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7116 PWs) bands (ev): -45.7559 -45.7559 -45.7537 -45.7537 -17.8130 -17.8130 -17.8004 -17.8004 -17.6384 -17.6384 -17.6357 -17.6357 -17.6199 -17.6199 -17.6162 -17.6162 -4.5368 -4.5368 -3.5412 -3.5412 -0.9552 -0.9552 -0.8895 -0.8895 -0.8662 -0.8662 -0.7985 -0.7985 -0.6190 -0.6190 -0.4766 -0.4766 -0.3713 -0.3713 -0.3653 -0.3653 -0.2368 -0.2368 -0.1384 -0.1384 1.9064 1.9064 2.1827 2.1827 4.3491 4.3491 4.7885 4.7885 5.4966 5.4966 6.3101 6.3101 8.1259 8.1259 8.9353 8.9353 10.0081 10.0081 10.8026 10.8026 11.3366 11.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7108 PWs) bands (ev): -45.7559 -45.7559 -45.7536 -45.7536 -17.8129 -17.8129 -17.8004 -17.8004 -17.6383 -17.6383 -17.6357 -17.6357 -17.6199 -17.6199 -17.6162 -17.6162 -4.5066 -4.5066 -3.5767 -3.5767 -0.9550 -0.9550 -0.8909 -0.8909 -0.8688 -0.8688 -0.7931 -0.7931 -0.6263 -0.6263 -0.4741 -0.4741 -0.3708 -0.3708 -0.3662 -0.3662 -0.2369 -0.2369 -0.1574 -0.1574 1.7843 1.7843 2.3083 2.3083 4.4678 4.4678 4.8091 4.8091 5.5695 5.5695 6.2674 6.2674 7.9896 7.9896 8.7259 8.7259 9.9850 9.9850 11.0685 11.0685 11.4090 11.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.2949 ( 7108 PWs) bands (ev): -45.7559 -45.7559 -45.7536 -45.7536 -17.8128 -17.8128 -17.8006 -17.8006 -17.6383 -17.6383 -17.6358 -17.6358 -17.6200 -17.6200 -17.6162 -17.6162 -4.4738 -4.4738 -3.6148 -3.6148 -0.9548 -0.9548 -0.8924 -0.8924 -0.8711 -0.8711 -0.7875 -0.7875 -0.6343 -0.6343 -0.4715 -0.4715 -0.3705 -0.3705 -0.3672 -0.3672 -0.2369 -0.2369 -0.1760 -0.1760 1.7501 1.7501 2.3067 2.3067 4.8303 4.8303 5.0422 5.0422 5.1167 5.1167 6.2240 6.2240 8.0292 8.0292 9.0440 9.0440 9.1756 9.1756 11.0454 11.0454 11.5761 11.5761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7122 PWs) bands (ev): -45.7551 -45.7551 -45.7543 -45.7543 -17.8101 -17.8101 -17.8056 -17.8056 -17.6380 -17.6380 -17.6366 -17.6366 -17.6200 -17.6200 -17.6184 -17.6184 -4.0686 -4.0686 -3.6903 -3.6903 -0.8698 -0.8698 -0.8231 -0.8231 -0.7909 -0.7909 -0.7429 -0.7429 -0.5208 -0.5208 -0.5046 -0.5046 -0.4442 -0.4442 -0.4180 -0.4180 -0.3698 -0.3698 -0.2393 -0.2393 1.4689 1.4689 1.8556 1.8556 4.1723 4.1723 4.7610 4.7610 5.3999 5.3999 5.9618 5.9618 8.6227 8.6227 9.1787 9.1787 10.3055 10.3055 10.4568 10.4568 11.4565 11.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7113 PWs) bands (ev): -45.7551 -45.7551 -45.7543 -45.7543 -17.8101 -17.8101 -17.8056 -17.8056 -17.6381 -17.6381 -17.6367 -17.6367 -17.6199 -17.6199 -17.6183 -17.6183 -4.0512 -4.0512 -3.6971 -3.6971 -0.8681 -0.8681 -0.8228 -0.8228 -0.7923 -0.7923 -0.7398 -0.7398 -0.5212 -0.5212 -0.5000 -0.5000 -0.4424 -0.4424 -0.4174 -0.4174 -0.3696 -0.3696 -0.2340 -0.2340 1.3176 1.3176 1.7450 1.7450 4.5302 4.5302 5.0872 5.0872 5.4130 5.4130 5.9531 5.9531 8.1921 8.1921 8.7709 8.7709 9.7031 9.7031 10.4106 10.4106 11.3349 11.3349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2949 ( 7114 PWs) bands (ev): -45.7551 -45.7551 -45.7543 -45.7543 -17.8101 -17.8101 -17.8057 -17.8057 -17.6381 -17.6381 -17.6368 -17.6368 -17.6198 -17.6198 -17.6183 -17.6183 -4.0327 -4.0327 -3.7051 -3.7051 -0.8664 -0.8664 -0.8226 -0.8226 -0.7938 -0.7938 -0.7367 -0.7367 -0.5215 -0.5215 -0.4952 -0.4952 -0.4406 -0.4406 -0.4168 -0.4168 -0.3693 -0.3693 -0.2287 -0.2287 1.1981 1.1981 1.6275 1.6275 5.0849 5.0849 5.2861 5.2861 5.4269 5.4269 5.9439 5.9439 7.7810 7.7810 8.2264 8.2264 9.5495 9.5495 10.3309 10.3309 11.2850 11.2851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7098 PWs) bands (ev): -45.7562 -45.7562 -45.7534 -45.7534 -17.8140 -17.8140 -17.7976 -17.7976 -17.6389 -17.6389 -17.6348 -17.6348 -17.6199 -17.6199 -17.6145 -17.6145 -4.7664 -4.7664 -3.5215 -3.5215 -1.0234 -1.0234 -0.9177 -0.9177 -0.9001 -0.9001 -0.8255 -0.8255 -0.6521 -0.6521 -0.4285 -0.4285 -0.3566 -0.3566 -0.3376 -0.3376 -0.2131 -0.2131 -0.1416 -0.1416 2.1845 2.1845 3.2287 3.2287 3.5016 3.5016 5.2663 5.2663 5.7274 5.7274 5.8718 5.8718 8.8589 8.8589 8.8748 8.8748 9.4026 9.4026 10.1860 10.1860 10.9806 10.9807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7113 PWs) bands (ev): -45.7563 -45.7563 -45.7533 -45.7533 -17.8139 -17.8139 -17.7978 -17.7978 -17.6388 -17.6388 -17.6348 -17.6348 -17.6201 -17.6201 -17.6145 -17.6145 -4.7324 -4.7324 -3.5714 -3.5714 -1.0237 -1.0237 -0.9199 -0.9199 -0.8982 -0.8982 -0.8254 -0.8254 -0.6645 -0.6645 -0.4274 -0.4274 -0.3636 -0.3636 -0.3414 -0.3414 -0.2221 -0.2221 -0.1453 -0.1453 2.3754 2.3754 3.2546 3.2546 3.4439 3.4439 5.0810 5.0810 5.6143 5.6143 5.9307 5.9307 8.9028 8.9028 9.0350 9.0350 9.4942 9.4942 10.5803 10.5803 10.7357 10.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.2949 ( 7104 PWs) bands (ev): -45.7563 -45.7563 -45.7533 -45.7533 -17.8138 -17.8138 -17.7978 -17.7978 -17.6387 -17.6387 -17.6348 -17.6348 -17.6202 -17.6202 -17.6145 -17.6145 -4.6953 -4.6953 -3.6243 -3.6243 -1.0240 -1.0240 -0.9218 -0.9218 -0.8965 -0.8965 -0.8252 -0.8252 -0.6774 -0.6774 -0.4260 -0.4260 -0.3729 -0.3729 -0.3431 -0.3431 -0.2293 -0.2293 -0.1476 -0.1476 2.6410 2.6410 3.2681 3.2681 3.2819 3.2819 5.0988 5.0988 5.5066 5.5066 5.7863 5.7863 8.9474 8.9474 9.5104 9.5104 9.5991 9.5991 10.1066 10.1066 10.8245 10.8245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7117 PWs) bands (ev): -45.7557 -45.7557 -45.7537 -45.7537 -17.8127 -17.8127 -17.8015 -17.8015 -17.6401 -17.6401 -17.6337 -17.6337 -17.6223 -17.6223 -17.6158 -17.6158 -4.4217 -4.4217 -3.5031 -3.5031 -1.0151 -1.0151 -0.8610 -0.8610 -0.8513 -0.8513 -0.7582 -0.7582 -0.5998 -0.5998 -0.4524 -0.4524 -0.4024 -0.4024 -0.3603 -0.3603 -0.2694 -0.2694 -0.1332 -0.1332 2.0769 2.0769 2.2363 2.2363 3.8744 3.8744 4.3695 4.3695 5.4714 5.4714 5.5084 5.5084 9.0979 9.0979 9.3625 9.3625 9.9880 9.9880 10.5330 10.5330 10.8590 10.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7126 PWs) bands (ev): -45.7557 -45.7557 -45.7537 -45.7537 -17.8127 -17.8127 -17.8016 -17.8016 -17.6401 -17.6401 -17.6338 -17.6338 -17.6223 -17.6223 -17.6159 -17.6159 -4.3929 -4.3929 -3.5353 -3.5353 -1.0162 -1.0162 -0.8649 -0.8649 -0.8460 -0.8460 -0.7558 -0.7558 -0.6043 -0.6043 -0.4505 -0.4505 -0.4022 -0.4022 -0.3602 -0.3602 -0.2701 -0.2701 -0.1535 -0.1535 1.9618 1.9618 2.3458 2.3458 3.7939 3.7939 4.5841 4.5841 5.3975 5.3975 5.6067 5.6067 8.7477 8.7477 9.5259 9.5259 10.0380 10.0380 10.5852 10.5852 10.8013 10.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.2949 ( 7128 PWs) bands (ev): -45.7557 -45.7557 -45.7537 -45.7537 -17.8127 -17.8127 -17.8016 -17.8016 -17.6401 -17.6401 -17.6338 -17.6338 -17.6223 -17.6223 -17.6159 -17.6159 -4.3617 -4.3617 -3.5701 -3.5701 -1.0173 -1.0173 -0.8672 -0.8672 -0.8423 -0.8423 -0.7530 -0.7530 -0.6093 -0.6093 -0.4483 -0.4483 -0.4020 -0.4020 -0.3605 -0.3605 -0.2710 -0.2710 -0.1735 -0.1735 1.9427 1.9427 2.3322 2.3322 3.7608 3.7608 4.9058 4.9058 5.3209 5.3209 5.5605 5.5605 8.6333 8.6333 9.5983 9.5983 9.6537 9.6537 10.7770 10.7770 11.2005 11.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7125 PWs) bands (ev): -45.7550 -45.7550 -45.7543 -45.7543 -17.8102 -17.8102 -17.8062 -17.8062 -17.6408 -17.6408 -17.6331 -17.6331 -17.6241 -17.6241 -17.6168 -17.6168 -3.9747 -3.9747 -3.6262 -3.6262 -0.9403 -0.9403 -0.8425 -0.8425 -0.7855 -0.7855 -0.7120 -0.7120 -0.5358 -0.5358 -0.5086 -0.5086 -0.4262 -0.4262 -0.4112 -0.4112 -0.3409 -0.3409 -0.1950 -0.1950 1.6004 1.6004 1.9275 1.9275 4.2031 4.2031 4.5001 4.5001 4.8084 4.8084 5.1599 5.1599 9.2085 9.2085 9.4342 9.4342 10.0956 10.0956 10.3243 10.3243 10.6145 10.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7135 PWs) bands (ev): -45.7550 -45.7550 -45.7543 -45.7543 -17.8102 -17.8102 -17.8062 -17.8062 -17.6408 -17.6408 -17.6332 -17.6332 -17.6241 -17.6241 -17.6168 -17.6168 -3.9585 -3.9585 -3.6328 -3.6328 -0.9407 -0.9407 -0.8427 -0.8427 -0.7819 -0.7819 -0.7108 -0.7108 -0.5338 -0.5338 -0.5065 -0.5065 -0.4245 -0.4245 -0.4097 -0.4097 -0.3405 -0.3405 -0.1918 -0.1918 1.4669 1.4669 1.8277 1.8277 4.3373 4.3373 4.6941 4.6941 5.0021 5.0021 5.1721 5.1721 8.6846 8.6846 9.1735 9.1735 10.0005 10.0005 10.3341 10.3341 11.0113 11.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2949 ( 7142 PWs) bands (ev): -45.7550 -45.7550 -45.7543 -45.7543 -17.8103 -17.8103 -17.8063 -17.8063 -17.6409 -17.6409 -17.6333 -17.6333 -17.6240 -17.6240 -17.6168 -17.6168 -3.9413 -3.9413 -3.6404 -3.6404 -0.9410 -0.9410 -0.8429 -0.8429 -0.7782 -0.7782 -0.7096 -0.7096 -0.5319 -0.5319 -0.5041 -0.5041 -0.4225 -0.4225 -0.4083 -0.4083 -0.3400 -0.3400 -0.1888 -0.1888 1.3610 1.3610 1.7198 1.7198 4.4337 4.4337 4.9387 4.9387 5.1198 5.1198 5.2680 5.2680 8.3568 8.3568 8.8335 8.8335 9.9716 9.9716 10.2365 10.2365 11.0531 11.0533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7130 PWs) bands (ev): -45.7554 -45.7554 -45.7540 -45.7540 -17.8120 -17.8120 -17.8043 -17.8043 -17.6418 -17.6418 -17.6310 -17.6310 -17.6267 -17.6267 -17.6162 -17.6162 -4.1132 -4.1132 -3.4385 -3.4385 -1.0613 -1.0613 -0.8549 -0.8549 -0.8027 -0.8027 -0.7073 -0.7073 -0.5438 -0.5438 -0.5082 -0.5082 -0.4161 -0.4161 -0.3581 -0.3581 -0.2877 -0.2877 -0.1087 -0.1087 2.2367 2.2367 2.2851 2.2851 2.9677 2.9677 4.2346 4.2346 4.6184 4.6184 5.2337 5.2337 8.6652 8.6652 8.8653 8.8653 10.1384 10.1384 10.5756 10.5756 12.0604 12.0606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7142 PWs) bands (ev): -45.7554 -45.7554 -45.7540 -45.7540 -17.8121 -17.8121 -17.8043 -17.8043 -17.6418 -17.6418 -17.6311 -17.6311 -17.6266 -17.6266 -17.6162 -17.6162 -4.0896 -4.0896 -3.4606 -3.4606 -1.0624 -1.0624 -0.8562 -0.8562 -0.7956 -0.7956 -0.7068 -0.7068 -0.5455 -0.5455 -0.5074 -0.5074 -0.4146 -0.4146 -0.3573 -0.3573 -0.2879 -0.2879 -0.1226 -0.1226 2.2456 2.2456 2.2751 2.2751 2.8008 2.8008 4.4886 4.4886 4.5583 4.5583 5.2797 5.2797 8.6303 8.6303 9.3754 9.3754 10.0531 10.0531 10.2986 10.2986 11.4734 11.4734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.2949 ( 7122 PWs) bands (ev): -45.7553 -45.7553 -45.7540 -45.7540 -17.8120 -17.8120 -17.8043 -17.8043 -17.6418 -17.6418 -17.6311 -17.6311 -17.6266 -17.6266 -17.6162 -17.6162 -4.0641 -4.0641 -3.4846 -3.4846 -1.0636 -1.0636 -0.8572 -0.8572 -0.7884 -0.7884 -0.7062 -0.7062 -0.5473 -0.5473 -0.5066 -0.5066 -0.4128 -0.4128 -0.3565 -0.3565 -0.2881 -0.2881 -0.1377 -0.1377 2.2595 2.2595 2.3011 2.3011 2.6245 2.6245 4.3672 4.3672 4.9260 4.9260 5.2752 5.2752 8.6130 8.6130 9.4714 9.4714 10.2533 10.2533 10.5375 10.5375 11.2019 11.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7114 PWs) bands (ev): -45.7548 -45.7548 -45.7543 -45.7543 -17.8104 -17.8104 -17.8076 -17.8076 -17.6423 -17.6423 -17.6308 -17.6308 -17.6282 -17.6282 -17.6171 -17.6171 -3.7352 -3.7352 -3.4806 -3.4806 -1.0298 -1.0298 -0.9210 -0.9210 -0.7372 -0.7372 -0.6965 -0.6965 -0.5408 -0.5408 -0.5174 -0.5174 -0.3780 -0.3780 -0.3538 -0.3538 -0.2842 -0.2842 -0.1593 -0.1593 1.8472 1.8472 2.0296 2.0296 3.4603 3.4603 4.0557 4.0557 4.2846 4.2846 4.7079 4.7079 8.3162 8.3162 8.5696 8.5696 9.5728 9.5728 9.9088 9.9088 12.4408 12.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7137 PWs) bands (ev): -45.7548 -45.7548 -45.7544 -45.7544 -17.8104 -17.8104 -17.8077 -17.8077 -17.6424 -17.6424 -17.6308 -17.6308 -17.6283 -17.6283 -17.6172 -17.6172 -3.7230 -3.7230 -3.4859 -3.4859 -1.0300 -1.0300 -0.9207 -0.9207 -0.7317 -0.7317 -0.6957 -0.6957 -0.5390 -0.5390 -0.5167 -0.5167 -0.3743 -0.3743 -0.3529 -0.3529 -0.2834 -0.2834 -0.1565 -0.1565 1.7935 1.7935 1.9707 1.9707 3.3177 3.3177 4.0541 4.0541 4.4228 4.4228 4.8266 4.8266 8.3895 8.3895 8.8426 8.8426 9.8368 9.8368 10.2707 10.2707 11.2521 11.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2949 ( 7136 PWs) bands (ev): -45.7548 -45.7548 -45.7544 -45.7544 -17.8105 -17.8105 -17.8076 -17.8076 -17.6424 -17.6424 -17.6307 -17.6307 -17.6284 -17.6284 -17.6172 -17.6172 -3.7099 -3.7099 -3.4921 -3.4921 -1.0301 -1.0301 -0.9205 -0.9205 -0.7261 -0.7261 -0.6950 -0.6950 -0.5372 -0.5372 -0.5159 -0.5159 -0.3704 -0.3704 -0.3520 -0.3520 -0.2825 -0.2825 -0.1541 -0.1541 1.7460 1.7460 1.9044 1.9044 3.2456 3.2456 3.9870 3.9870 4.5704 4.5704 4.9155 4.9155 8.8433 8.8433 9.3646 9.3646 9.6387 9.6387 9.8572 9.8572 11.3591 11.3591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7122 PWs) bands (ev): -45.7546 -45.7546 -45.7544 -45.7544 -17.8103 -17.8103 -17.8092 -17.8092 -17.6416 -17.6416 -17.6359 -17.6359 -17.6246 -17.6246 -17.6192 -17.6192 -3.4826 -3.4826 -3.3873 -3.3873 -1.0626 -1.0626 -1.0162 -1.0162 -0.6647 -0.6647 -0.6443 -0.6443 -0.5432 -0.5432 -0.5295 -0.5295 -0.3238 -0.3238 -0.3011 -0.3011 -0.2490 -0.2490 -0.1890 -0.1890 1.8042 1.8042 1.8812 1.8812 3.4015 3.4015 3.9097 3.9097 3.9321 3.9321 4.3448 4.3448 7.9887 7.9887 8.3124 8.3124 8.7017 8.7017 9.0427 9.0427 13.4457 13.4457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7129 PWs) bands (ev): -45.7546 -45.7546 -45.7544 -45.7544 -17.8103 -17.8103 -17.8092 -17.8092 -17.6416 -17.6416 -17.6358 -17.6358 -17.6247 -17.6247 -17.6193 -17.6193 -3.4771 -3.4771 -3.3887 -3.3887 -1.0620 -1.0620 -1.0155 -1.0155 -0.6605 -0.6605 -0.6426 -0.6426 -0.5424 -0.5424 -0.5289 -0.5289 -0.3199 -0.3199 -0.3003 -0.3003 -0.2457 -0.2457 -0.1828 -0.1828 1.8293 1.8293 1.8820 1.8820 3.2154 3.2154 3.8021 3.8021 3.9179 3.9179 4.3291 4.3291 8.3385 8.3385 8.8692 8.8692 9.0455 9.0455 9.5843 9.5843 11.6138 11.6138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2949 ( 7140 PWs) bands (ev): -45.7546 -45.7546 -45.7545 -45.7545 -17.8103 -17.8103 -17.8093 -17.8093 -17.6416 -17.6416 -17.6358 -17.6358 -17.6248 -17.6248 -17.6193 -17.6193 -3.4713 -3.4713 -3.3905 -3.3905 -1.0614 -1.0614 -1.0148 -1.0148 -0.6566 -0.6566 -0.6406 -0.6406 -0.5417 -0.5417 -0.5284 -0.5284 -0.3162 -0.3162 -0.2993 -0.2993 -0.2420 -0.2420 -0.1765 -0.1765 1.8545 1.8545 1.8839 1.8839 3.0736 3.0736 3.6796 3.6796 3.8962 3.8962 4.2984 4.2984 9.2215 9.2215 9.3393 9.3393 10.0626 10.0626 10.0849 10.0849 10.5313 10.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7095 PWs) bands (ev): -45.7564 -45.7564 -45.7532 -45.7532 -17.8142 -17.8142 -17.7962 -17.7962 -17.6383 -17.6383 -17.6351 -17.6351 -17.6195 -17.6195 -17.6137 -17.6137 -4.8570 -4.8570 -3.6012 -3.6012 -1.0042 -1.0042 -0.9509 -0.9509 -0.9222 -0.9222 -0.8575 -0.8575 -0.6801 -0.6801 -0.4493 -0.4493 -0.3711 -0.3711 -0.3339 -0.3339 -0.2169 -0.2169 -0.0816 -0.0816 2.3605 2.3605 3.1834 3.1834 4.3428 4.3428 5.0545 5.0545 5.8645 5.8645 6.3738 6.3738 7.8520 7.8520 8.6540 8.6540 9.1985 9.1985 10.4848 10.4848 10.7368 10.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7108 PWs) bands (ev): -45.7559 -45.7559 -45.7536 -45.7536 -17.8129 -17.8129 -17.8004 -17.8004 -17.6383 -17.6383 -17.6357 -17.6357 -17.6199 -17.6199 -17.6162 -17.6162 -4.5066 -4.5066 -3.5767 -3.5767 -0.9550 -0.9550 -0.8909 -0.8909 -0.8688 -0.8688 -0.7931 -0.7931 -0.6263 -0.6263 -0.4741 -0.4741 -0.3708 -0.3708 -0.3662 -0.3662 -0.2369 -0.2369 -0.1574 -0.1574 1.7843 1.7843 2.3083 2.3083 4.4678 4.4678 4.8091 4.8091 5.5695 5.5695 6.2674 6.2674 7.9896 7.9896 8.7259 8.7259 9.9850 9.9850 11.0685 11.0685 11.4090 11.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7113 PWs) bands (ev): -45.7551 -45.7551 -45.7543 -45.7543 -17.8101 -17.8101 -17.8056 -17.8056 -17.6381 -17.6381 -17.6367 -17.6367 -17.6199 -17.6199 -17.6183 -17.6183 -4.0512 -4.0512 -3.6971 -3.6971 -0.8681 -0.8681 -0.8228 -0.8228 -0.7923 -0.7923 -0.7398 -0.7398 -0.5212 -0.5212 -0.5000 -0.5000 -0.4424 -0.4424 -0.4174 -0.4174 -0.3696 -0.3696 -0.2340 -0.2340 1.3176 1.3176 1.7450 1.7450 4.5302 4.5302 5.0872 5.0872 5.4130 5.4130 5.9531 5.9531 8.1921 8.1921 8.7709 8.7709 9.7031 9.7031 10.4106 10.4106 11.3349 11.3349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7098 PWs) bands (ev): -45.7562 -45.7562 -45.7534 -45.7534 -17.8140 -17.8140 -17.7976 -17.7976 -17.6389 -17.6389 -17.6348 -17.6348 -17.6199 -17.6199 -17.6145 -17.6145 -4.7664 -4.7664 -3.5215 -3.5215 -1.0234 -1.0234 -0.9177 -0.9177 -0.9001 -0.9001 -0.8255 -0.8255 -0.6521 -0.6521 -0.4285 -0.4285 -0.3566 -0.3566 -0.3376 -0.3376 -0.2131 -0.2131 -0.1416 -0.1416 2.1845 2.1845 3.2287 3.2287 3.5016 3.5016 5.2663 5.2663 5.7274 5.7274 5.8718 5.8718 8.8589 8.8589 8.8748 8.8748 9.4026 9.4026 10.1859 10.1860 10.9806 10.9806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7113 PWs) bands (ev): -45.7563 -45.7563 -45.7533 -45.7533 -17.8139 -17.8139 -17.7978 -17.7978 -17.6388 -17.6388 -17.6348 -17.6348 -17.6201 -17.6201 -17.6145 -17.6145 -4.7324 -4.7324 -3.5714 -3.5714 -1.0237 -1.0237 -0.9199 -0.9199 -0.8982 -0.8982 -0.8254 -0.8254 -0.6645 -0.6645 -0.4274 -0.4274 -0.3636 -0.3636 -0.3414 -0.3414 -0.2221 -0.2221 -0.1453 -0.1453 2.3754 2.3754 3.2546 3.2546 3.4439 3.4439 5.0810 5.0810 5.6143 5.6143 5.9307 5.9307 8.9028 8.9028 9.0350 9.0350 9.4942 9.4942 10.5803 10.5803 10.7357 10.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7113 PWs) bands (ev): -45.7563 -45.7563 -45.7533 -45.7533 -17.8139 -17.8139 -17.7978 -17.7978 -17.6388 -17.6388 -17.6348 -17.6348 -17.6201 -17.6201 -17.6145 -17.6145 -4.7324 -4.7324 -3.5714 -3.5714 -1.0237 -1.0237 -0.9199 -0.9199 -0.8982 -0.8982 -0.8254 -0.8254 -0.6645 -0.6645 -0.4274 -0.4274 -0.3636 -0.3636 -0.3414 -0.3414 -0.2221 -0.2221 -0.1453 -0.1453 2.3754 2.3754 3.2546 3.2546 3.4439 3.4439 5.0810 5.0810 5.6143 5.6143 5.9307 5.9307 8.9028 8.9028 9.0350 9.0350 9.4942 9.4942 10.5803 10.5803 10.7357 10.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1429-0.2949 ( 7104 PWs) bands (ev): -45.7563 -45.7563 -45.7533 -45.7533 -17.8138 -17.8138 -17.7978 -17.7978 -17.6387 -17.6387 -17.6348 -17.6348 -17.6202 -17.6202 -17.6145 -17.6145 -4.6953 -4.6953 -3.6243 -3.6243 -1.0240 -1.0240 -0.9218 -0.9218 -0.8965 -0.8965 -0.8252 -0.8252 -0.6774 -0.6774 -0.4260 -0.4260 -0.3729 -0.3729 -0.3431 -0.3431 -0.2293 -0.2293 -0.1476 -0.1476 2.6410 2.6410 3.2681 3.2681 3.2819 3.2819 5.0988 5.0988 5.5066 5.5066 5.7863 5.7863 8.9474 8.9474 9.5104 9.5104 9.5991 9.5991 10.1066 10.1066 10.8245 10.8245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7117 PWs) bands (ev): -45.7557 -45.7557 -45.7537 -45.7537 -17.8127 -17.8127 -17.8015 -17.8015 -17.6401 -17.6401 -17.6337 -17.6337 -17.6223 -17.6223 -17.6158 -17.6158 -4.4217 -4.4217 -3.5031 -3.5031 -1.0151 -1.0151 -0.8610 -0.8610 -0.8513 -0.8513 -0.7582 -0.7582 -0.5998 -0.5998 -0.4524 -0.4524 -0.4024 -0.4024 -0.3603 -0.3603 -0.2694 -0.2694 -0.1332 -0.1332 2.0769 2.0769 2.2363 2.2363 3.8744 3.8744 4.3695 4.3695 5.4714 5.4714 5.5084 5.5084 9.0979 9.0979 9.3625 9.3625 9.9880 9.9880 10.5330 10.5330 10.8590 10.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7126 PWs) bands (ev): -45.7557 -45.7557 -45.7537 -45.7537 -17.8127 -17.8127 -17.8016 -17.8016 -17.6401 -17.6401 -17.6338 -17.6338 -17.6223 -17.6223 -17.6159 -17.6159 -4.3929 -4.3929 -3.5353 -3.5353 -1.0162 -1.0162 -0.8649 -0.8649 -0.8460 -0.8460 -0.7558 -0.7558 -0.6043 -0.6043 -0.4505 -0.4505 -0.4022 -0.4022 -0.3602 -0.3602 -0.2701 -0.2701 -0.1535 -0.1535 1.9618 1.9618 2.3458 2.3458 3.7939 3.7939 4.5841 4.5841 5.3975 5.3975 5.6067 5.6067 8.7477 8.7477 9.5259 9.5259 10.0380 10.0380 10.5852 10.5852 10.8013 10.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7126 PWs) bands (ev): -45.7557 -45.7557 -45.7537 -45.7537 -17.8127 -17.8127 -17.8016 -17.8016 -17.6401 -17.6401 -17.6338 -17.6338 -17.6223 -17.6223 -17.6159 -17.6159 -4.3929 -4.3929 -3.5353 -3.5353 -1.0162 -1.0162 -0.8649 -0.8649 -0.8460 -0.8460 -0.7558 -0.7558 -0.6043 -0.6043 -0.4505 -0.4505 -0.4022 -0.4022 -0.3602 -0.3602 -0.2701 -0.2701 -0.1535 -0.1535 1.9618 1.9618 2.3458 2.3458 3.7939 3.7939 4.5841 4.5841 5.3975 5.3975 5.6067 5.6067 8.7477 8.7477 9.5259 9.5259 10.0380 10.0380 10.5852 10.5852 10.8013 10.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7126 PWs) bands (ev): -45.7557 -45.7557 -45.7537 -45.7537 -17.8127 -17.8127 -17.8016 -17.8016 -17.6401 -17.6401 -17.6338 -17.6338 -17.6223 -17.6223 -17.6159 -17.6159 -4.3929 -4.3929 -3.5353 -3.5353 -1.0162 -1.0162 -0.8649 -0.8649 -0.8460 -0.8460 -0.7558 -0.7558 -0.6043 -0.6043 -0.4505 -0.4505 -0.4022 -0.4022 -0.3602 -0.3602 -0.2701 -0.2701 -0.1535 -0.1535 1.9618 1.9618 2.3458 2.3458 3.7939 3.7939 4.5841 4.5841 5.3975 5.3975 5.6067 5.6067 8.7477 8.7477 9.5259 9.5259 10.0380 10.0380 10.5852 10.5852 10.8013 10.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1429-0.2949 ( 7128 PWs) bands (ev): -45.7557 -45.7557 -45.7537 -45.7537 -17.8127 -17.8127 -17.8016 -17.8016 -17.6401 -17.6401 -17.6338 -17.6338 -17.6223 -17.6223 -17.6159 -17.6159 -4.3617 -4.3617 -3.5701 -3.5701 -1.0173 -1.0173 -0.8672 -0.8672 -0.8423 -0.8423 -0.7530 -0.7530 -0.6093 -0.6093 -0.4483 -0.4483 -0.4020 -0.4020 -0.3605 -0.3605 -0.2710 -0.2710 -0.1735 -0.1735 1.9427 1.9427 2.3322 2.3322 3.7608 3.7608 4.9058 4.9058 5.3209 5.3209 5.5605 5.5605 8.6333 8.6333 9.5983 9.5983 9.6537 9.6537 10.7770 10.7770 11.2005 11.2005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7125 PWs) bands (ev): -45.7550 -45.7550 -45.7543 -45.7543 -17.8102 -17.8102 -17.8062 -17.8062 -17.6408 -17.6408 -17.6331 -17.6331 -17.6241 -17.6241 -17.6168 -17.6168 -3.9747 -3.9747 -3.6262 -3.6262 -0.9403 -0.9403 -0.8425 -0.8425 -0.7855 -0.7855 -0.7120 -0.7120 -0.5358 -0.5358 -0.5086 -0.5086 -0.4262 -0.4262 -0.4112 -0.4112 -0.3409 -0.3409 -0.1950 -0.1950 1.6004 1.6004 1.9275 1.9275 4.2031 4.2031 4.5001 4.5001 4.8084 4.8084 5.1599 5.1599 9.2085 9.2085 9.4342 9.4342 10.0956 10.0956 10.3243 10.3243 10.6145 10.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7135 PWs) bands (ev): -45.7550 -45.7550 -45.7543 -45.7543 -17.8102 -17.8102 -17.8062 -17.8062 -17.6408 -17.6408 -17.6332 -17.6332 -17.6241 -17.6241 -17.6168 -17.6168 -3.9585 -3.9585 -3.6328 -3.6328 -0.9407 -0.9407 -0.8427 -0.8427 -0.7819 -0.7819 -0.7108 -0.7108 -0.5338 -0.5338 -0.5065 -0.5065 -0.4245 -0.4245 -0.4097 -0.4097 -0.3405 -0.3405 -0.1918 -0.1918 1.4669 1.4669 1.8277 1.8277 4.3373 4.3373 4.6941 4.6941 5.0021 5.0021 5.1721 5.1721 8.6846 8.6846 9.1735 9.1735 10.0005 10.0005 10.3341 10.3341 11.0113 11.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7135 PWs) bands (ev): -45.7550 -45.7550 -45.7543 -45.7543 -17.8102 -17.8102 -17.8062 -17.8062 -17.6408 -17.6408 -17.6332 -17.6332 -17.6241 -17.6241 -17.6168 -17.6168 -3.9585 -3.9585 -3.6328 -3.6328 -0.9407 -0.9407 -0.8427 -0.8427 -0.7819 -0.7819 -0.7108 -0.7108 -0.5338 -0.5338 -0.5065 -0.5065 -0.4245 -0.4245 -0.4097 -0.4097 -0.3405 -0.3405 -0.1918 -0.1918 1.4669 1.4669 1.8277 1.8277 4.3373 4.3373 4.6941 4.6941 5.0021 5.0021 5.1721 5.1721 8.6846 8.6846 9.1735 9.1735 10.0005 10.0005 10.3341 10.3341 11.0113 11.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7135 PWs) bands (ev): -45.7550 -45.7550 -45.7543 -45.7543 -17.8102 -17.8102 -17.8062 -17.8062 -17.6408 -17.6408 -17.6332 -17.6332 -17.6241 -17.6241 -17.6168 -17.6168 -3.9585 -3.9585 -3.6328 -3.6328 -0.9407 -0.9407 -0.8427 -0.8427 -0.7819 -0.7819 -0.7108 -0.7108 -0.5338 -0.5338 -0.5065 -0.5065 -0.4245 -0.4245 -0.4097 -0.4097 -0.3405 -0.3405 -0.1918 -0.1918 1.4669 1.4669 1.8277 1.8277 4.3373 4.3373 4.6941 4.6941 5.0021 5.0021 5.1721 5.1721 8.6846 8.6846 9.1735 9.1735 10.0005 10.0005 10.3341 10.3341 11.0113 11.0113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1429-0.2949 ( 7142 PWs) bands (ev): -45.7550 -45.7550 -45.7543 -45.7543 -17.8103 -17.8103 -17.8063 -17.8063 -17.6409 -17.6409 -17.6333 -17.6333 -17.6240 -17.6240 -17.6168 -17.6168 -3.9413 -3.9413 -3.6404 -3.6404 -0.9410 -0.9410 -0.8429 -0.8429 -0.7782 -0.7782 -0.7096 -0.7096 -0.5319 -0.5319 -0.5041 -0.5041 -0.4225 -0.4225 -0.4083 -0.4083 -0.3400 -0.3400 -0.1888 -0.1888 1.3610 1.3610 1.7198 1.7198 4.4337 4.4337 4.9387 4.9387 5.1198 5.1198 5.2680 5.2680 8.3568 8.3568 8.8335 8.8335 9.9716 9.9716 10.2365 10.2365 11.0529 11.0534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7130 PWs) bands (ev): -45.7554 -45.7554 -45.7540 -45.7540 -17.8120 -17.8120 -17.8043 -17.8043 -17.6418 -17.6418 -17.6310 -17.6310 -17.6267 -17.6267 -17.6162 -17.6162 -4.1132 -4.1132 -3.4385 -3.4385 -1.0613 -1.0613 -0.8549 -0.8549 -0.8027 -0.8027 -0.7073 -0.7073 -0.5438 -0.5438 -0.5082 -0.5082 -0.4161 -0.4161 -0.3581 -0.3581 -0.2877 -0.2877 -0.1087 -0.1087 2.2367 2.2367 2.2851 2.2851 2.9677 2.9677 4.2346 4.2346 4.6184 4.6184 5.2337 5.2337 8.6652 8.6652 8.8653 8.8653 10.1384 10.1384 10.5756 10.5756 12.0605 12.0608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7142 PWs) bands (ev): -45.7554 -45.7554 -45.7540 -45.7540 -17.8121 -17.8121 -17.8043 -17.8043 -17.6418 -17.6418 -17.6311 -17.6311 -17.6266 -17.6266 -17.6162 -17.6162 -4.0896 -4.0896 -3.4606 -3.4606 -1.0624 -1.0624 -0.8562 -0.8562 -0.7956 -0.7956 -0.7068 -0.7068 -0.5455 -0.5455 -0.5074 -0.5074 -0.4146 -0.4146 -0.3573 -0.3573 -0.2879 -0.2879 -0.1226 -0.1226 2.2456 2.2456 2.2751 2.2751 2.8008 2.8008 4.4886 4.4886 4.5583 4.5583 5.2797 5.2797 8.6303 8.6303 9.3754 9.3754 10.0532 10.0532 10.2986 10.2986 11.4734 11.4734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7142 PWs) bands (ev): -45.7554 -45.7554 -45.7540 -45.7540 -17.8121 -17.8121 -17.8043 -17.8043 -17.6418 -17.6418 -17.6311 -17.6311 -17.6266 -17.6266 -17.6162 -17.6162 -4.0896 -4.0896 -3.4606 -3.4606 -1.0624 -1.0624 -0.8562 -0.8562 -0.7956 -0.7956 -0.7068 -0.7068 -0.5455 -0.5455 -0.5074 -0.5074 -0.4146 -0.4146 -0.3573 -0.3573 -0.2879 -0.2879 -0.1226 -0.1226 2.2456 2.2456 2.2751 2.2751 2.8008 2.8008 4.4886 4.4886 4.5583 4.5583 5.2797 5.2797 8.6304 8.6304 9.3754 9.3754 10.0531 10.0531 10.2986 10.2986 11.4734 11.4734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2857-0.2949 ( 7122 PWs) bands (ev): -45.7553 -45.7553 -45.7540 -45.7540 -17.8120 -17.8120 -17.8043 -17.8043 -17.6418 -17.6418 -17.6311 -17.6311 -17.6266 -17.6266 -17.6162 -17.6162 -4.0641 -4.0641 -3.4846 -3.4846 -1.0636 -1.0636 -0.8572 -0.8572 -0.7884 -0.7884 -0.7062 -0.7062 -0.5473 -0.5473 -0.5066 -0.5066 -0.4128 -0.4128 -0.3565 -0.3565 -0.2881 -0.2881 -0.1377 -0.1377 2.2595 2.2595 2.3011 2.3011 2.6245 2.6245 4.3672 4.3672 4.9260 4.9260 5.2752 5.2752 8.6130 8.6130 9.4714 9.4714 10.2533 10.2533 10.5375 10.5375 11.2019 11.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7114 PWs) bands (ev): -45.7548 -45.7548 -45.7543 -45.7543 -17.8104 -17.8104 -17.8076 -17.8076 -17.6423 -17.6423 -17.6308 -17.6308 -17.6282 -17.6282 -17.6171 -17.6171 -3.7352 -3.7352 -3.4806 -3.4806 -1.0298 -1.0298 -0.9210 -0.9210 -0.7372 -0.7372 -0.6965 -0.6965 -0.5408 -0.5408 -0.5174 -0.5174 -0.3780 -0.3780 -0.3538 -0.3538 -0.2842 -0.2842 -0.1593 -0.1593 1.8472 1.8472 2.0296 2.0296 3.4603 3.4603 4.0557 4.0557 4.2846 4.2846 4.7079 4.7079 8.3162 8.3162 8.5696 8.5696 9.5728 9.5728 9.9088 9.9088 12.4392 12.4446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7137 PWs) bands (ev): -45.7548 -45.7548 -45.7544 -45.7544 -17.8104 -17.8104 -17.8077 -17.8077 -17.6424 -17.6424 -17.6308 -17.6308 -17.6283 -17.6283 -17.6172 -17.6172 -3.7230 -3.7230 -3.4859 -3.4859 -1.0300 -1.0300 -0.9207 -0.9207 -0.7317 -0.7317 -0.6957 -0.6957 -0.5390 -0.5390 -0.5167 -0.5167 -0.3743 -0.3743 -0.3529 -0.3529 -0.2834 -0.2834 -0.1565 -0.1565 1.7935 1.7935 1.9707 1.9707 3.3177 3.3177 4.0541 4.0541 4.4228 4.4228 4.8266 4.8266 8.3895 8.3895 8.8426 8.8426 9.8368 9.8368 10.2707 10.2707 11.2521 11.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7137 PWs) bands (ev): -45.7548 -45.7548 -45.7544 -45.7544 -17.8104 -17.8104 -17.8077 -17.8077 -17.6424 -17.6424 -17.6308 -17.6308 -17.6283 -17.6283 -17.6172 -17.6172 -3.7230 -3.7230 -3.4859 -3.4859 -1.0300 -1.0300 -0.9207 -0.9207 -0.7317 -0.7317 -0.6957 -0.6957 -0.5390 -0.5390 -0.5167 -0.5167 -0.3743 -0.3743 -0.3529 -0.3529 -0.2834 -0.2834 -0.1565 -0.1565 1.7935 1.7935 1.9707 1.9707 3.3177 3.3177 4.0541 4.0541 4.4228 4.4228 4.8266 4.8266 8.3895 8.3895 8.8426 8.8426 9.8368 9.8368 10.2707 10.2707 11.2521 11.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7137 PWs) bands (ev): -45.7548 -45.7548 -45.7544 -45.7544 -17.8104 -17.8104 -17.8077 -17.8077 -17.6424 -17.6424 -17.6308 -17.6308 -17.6283 -17.6283 -17.6172 -17.6172 -3.7230 -3.7230 -3.4859 -3.4859 -1.0300 -1.0300 -0.9207 -0.9207 -0.7317 -0.7317 -0.6957 -0.6957 -0.5390 -0.5390 -0.5167 -0.5167 -0.3743 -0.3743 -0.3529 -0.3529 -0.2834 -0.2834 -0.1565 -0.1565 1.7935 1.7935 1.9707 1.9707 3.3177 3.3177 4.0541 4.0541 4.4228 4.4228 4.8266 4.8266 8.3895 8.3895 8.8426 8.8426 9.8368 9.8368 10.2707 10.2707 11.2521 11.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.2949 ( 7136 PWs) bands (ev): -45.7548 -45.7548 -45.7544 -45.7544 -17.8105 -17.8105 -17.8076 -17.8076 -17.6424 -17.6424 -17.6307 -17.6307 -17.6284 -17.6284 -17.6172 -17.6172 -3.7099 -3.7099 -3.4921 -3.4921 -1.0301 -1.0301 -0.9205 -0.9205 -0.7261 -0.7261 -0.6950 -0.6950 -0.5372 -0.5372 -0.5159 -0.5159 -0.3704 -0.3704 -0.3520 -0.3520 -0.2825 -0.2825 -0.1541 -0.1541 1.7460 1.7460 1.9044 1.9044 3.2456 3.2456 3.9870 3.9870 4.5704 4.5704 4.9155 4.9155 8.8433 8.8433 9.3646 9.3646 9.6387 9.6387 9.8572 9.8572 11.3591 11.3591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7122 PWs) bands (ev): -45.7546 -45.7546 -45.7544 -45.7544 -17.8103 -17.8103 -17.8092 -17.8092 -17.6416 -17.6416 -17.6359 -17.6359 -17.6246 -17.6246 -17.6192 -17.6192 -3.4826 -3.4826 -3.3873 -3.3873 -1.0626 -1.0626 -1.0162 -1.0162 -0.6647 -0.6647 -0.6443 -0.6443 -0.5432 -0.5432 -0.5295 -0.5295 -0.3238 -0.3238 -0.3011 -0.3011 -0.2490 -0.2490 -0.1890 -0.1890 1.8042 1.8042 1.8812 1.8812 3.4015 3.4015 3.9097 3.9097 3.9321 3.9321 4.3448 4.3448 7.9887 7.9887 8.3124 8.3124 8.7017 8.7017 9.0427 9.0427 13.4457 13.4458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7129 PWs) bands (ev): -45.7546 -45.7546 -45.7544 -45.7544 -17.8103 -17.8103 -17.8092 -17.8092 -17.6416 -17.6416 -17.6358 -17.6358 -17.6247 -17.6247 -17.6193 -17.6193 -3.4771 -3.4771 -3.3887 -3.3887 -1.0620 -1.0620 -1.0155 -1.0155 -0.6605 -0.6605 -0.6426 -0.6426 -0.5424 -0.5424 -0.5289 -0.5289 -0.3199 -0.3199 -0.3003 -0.3003 -0.2457 -0.2457 -0.1828 -0.1828 1.8293 1.8293 1.8820 1.8820 3.2154 3.2154 3.8021 3.8021 3.9179 3.9179 4.3291 4.3291 8.3385 8.3385 8.8692 8.8692 9.0455 9.0455 9.5843 9.5843 11.6138 11.6138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 ( 7129 PWs) bands (ev): -45.7546 -45.7546 -45.7544 -45.7544 -17.8103 -17.8103 -17.8092 -17.8092 -17.6416 -17.6416 -17.6358 -17.6358 -17.6247 -17.6247 -17.6193 -17.6193 -3.4771 -3.4771 -3.3887 -3.3887 -1.0620 -1.0620 -1.0155 -1.0155 -0.6605 -0.6605 -0.6426 -0.6426 -0.5424 -0.5424 -0.5289 -0.5289 -0.3199 -0.3199 -0.3003 -0.3003 -0.2457 -0.2457 -0.1828 -0.1828 1.8293 1.8293 1.8820 1.8820 3.2154 3.2154 3.8021 3.8021 3.9179 3.9179 4.3291 4.3291 8.3385 8.3385 8.8692 8.8692 9.0455 9.0455 9.5843 9.5843 11.6137 11.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4286-0.2949 ( 7140 PWs) bands (ev): -45.7546 -45.7546 -45.7545 -45.7545 -17.8103 -17.8103 -17.8093 -17.8093 -17.6416 -17.6416 -17.6358 -17.6358 -17.6248 -17.6248 -17.6193 -17.6193 -3.4713 -3.4713 -3.3905 -3.3905 -1.0614 -1.0614 -1.0148 -1.0148 -0.6566 -0.6566 -0.6406 -0.6406 -0.5417 -0.5417 -0.5284 -0.5284 -0.3162 -0.3162 -0.2993 -0.2993 -0.2420 -0.2420 -0.1765 -0.1765 1.8545 1.8545 1.8839 1.8839 3.0736 3.0736 3.6796 3.6796 3.8962 3.8962 4.2984 4.2984 9.2215 9.2215 9.3393 9.3393 10.0626 10.0626 10.0849 10.0849 10.5313 10.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.9918 ev ! total energy = -519.57517173 Ry Harris-Foulkes estimate = -519.57517173 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -346.26347762 Ry hartree contribution = 212.66217254 Ry xc contribution = -132.83547598 Ry ewald contribution = -253.13839068 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaZnP.save init_run : 3.16s CPU 3.26s WALL ( 1 calls) electrons : 88.74s CPU 89.97s WALL ( 1 calls) Called by init_run: wfcinit : 2.86s CPU 2.91s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 75.60s CPU 76.66s WALL ( 9 calls) sum_band : 12.35s CPU 12.49s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.75s CPU 0.79s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.39s WALL ( 1140 calls) cegterg : 70.74s CPU 71.65s WALL ( 540 calls) Called by sum_band: sum_band:bec : 2.54s CPU 2.46s WALL ( 540 calls) addusdens : 0.56s CPU 0.57s WALL ( 9 calls) Called by *egterg: h_psi : 46.02s CPU 46.66s WALL ( 2326 calls) s_psi : 3.24s CPU 3.26s WALL ( 2326 calls) g_psi : 0.16s CPU 0.13s WALL ( 1726 calls) cdiaghg : 15.27s CPU 15.08s WALL ( 2206 calls) cegterg:over : 2.94s CPU 2.83s WALL ( 1726 calls) cegterg:upda : 2.40s CPU 2.54s WALL ( 1726 calls) cegterg:last : 0.74s CPU 0.83s WALL ( 540 calls) cdiaghg:chol : 0.88s CPU 0.89s WALL ( 2206 calls) cdiaghg:inve : 0.55s CPU 0.55s WALL ( 2206 calls) cdiaghg:para : 0.84s CPU 0.89s WALL ( 4412 calls) Called by h_psi: h_psi:vloc : 38.54s CPU 39.24s WALL ( 2326 calls) h_psi:vnl : 7.25s CPU 7.19s WALL ( 2326 calls) add_vuspsi : 3.75s CPU 3.69s WALL ( 2326 calls) General routines calbec : 4.80s CPU 4.74s WALL ( 2866 calls) fft : 0.08s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 43.15s CPU 43.90s WALL ( 421380 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 14.83s CPU 15.04s WALL ( 421725 calls) PWSCF : 1m38.25s CPU 1m41.95s WALL This run was terminated on: 20:56: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=