Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:30 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 39 22 6 1857 806 126 Max 40 23 7 1863 831 135 Sum 1405 805 241 66915 29459 4701 bravais-lattice index = 14 lattice parameter (alat) = 7.3756 a.u. unit-cell volume = 678.1724 (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 = 47.0000 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)= 7.375601 celldm(2)= 1.000000 celldm(3)= 1.690238 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 1.690238 ) 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 0.591633 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Y 11.00 88.90590 Y( 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 0.1479081), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2958163), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1479081), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.2958163), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1479081), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.2958163), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1479081), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.2958163), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.1428571 0.1479081), wk = 0.0204082 k( 15) = ( 0.1428571 0.1428571 -0.2958163), wk = 0.0102041 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.2857143 0.1479081), wk = 0.0204082 k( 18) = ( 0.1428571 0.2857143 -0.2958163), wk = 0.0204082 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.4285714 0.1479081), wk = 0.0204082 k( 21) = ( 0.1428571 0.4285714 -0.2958163), wk = 0.0204082 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041 k( 23) = ( 0.2857143 0.2857143 0.1479081), wk = 0.0204082 k( 24) = ( 0.2857143 0.2857143 -0.2958163), wk = 0.0102041 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.2857143 0.4285714 0.1479081), wk = 0.0204082 k( 27) = ( 0.2857143 0.4285714 -0.2958163), wk = 0.0204082 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0102041 k( 29) = ( 0.4285714 0.4285714 0.1479081), wk = 0.0204082 k( 30) = ( 0.4285714 0.4285714 -0.2958163), wk = 0.0102041 k( 31) = ( 0.0000000 -0.1428571 0.1479081), wk = 0.0204082 k( 32) = ( 0.0000000 -0.2857143 0.1479081), wk = 0.0204082 k( 33) = ( 0.0000000 -0.4285714 0.1479081), wk = 0.0204082 k( 34) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.1428571 0.1479081), wk = 0.0102041 k( 36) = ( -0.1428571 0.1428571 0.1479081), wk = 0.0102041 k( 37) = ( 0.1428571 -0.1428571 -0.2958163), wk = 0.0102041 k( 38) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0204082 k( 39) = ( -0.1428571 -0.2857143 0.1479081), wk = 0.0204082 k( 40) = ( 0.2857143 -0.1428571 0.1479081), wk = 0.0204082 k( 41) = ( -0.2857143 0.1428571 0.1479081), wk = 0.0204082 k( 42) = ( 0.2857143 -0.1428571 -0.2958163), wk = 0.0204082 k( 43) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0204082 k( 44) = ( -0.1428571 -0.4285714 0.1479081), wk = 0.0204082 k( 45) = ( 0.4285714 -0.1428571 0.1479081), wk = 0.0204082 k( 46) = ( -0.4285714 0.1428571 0.1479081), wk = 0.0204082 k( 47) = ( 0.4285714 -0.1428571 -0.2958163), wk = 0.0204082 k( 48) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.1479081), wk = 0.0102041 k( 50) = ( -0.2857143 0.2857143 0.1479081), wk = 0.0102041 k( 51) = ( 0.2857143 -0.2857143 -0.2958163), wk = 0.0102041 k( 52) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0204082 k( 53) = ( -0.2857143 -0.4285714 0.1479081), wk = 0.0204082 k( 54) = ( 0.4285714 -0.2857143 0.1479081), wk = 0.0204082 k( 55) = ( -0.4285714 0.2857143 0.1479081), wk = 0.0204082 k( 56) = ( 0.4285714 -0.2857143 -0.2958163), wk = 0.0204082 k( 57) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0102041 k( 58) = ( 0.4285714 -0.4285714 0.1479081), wk = 0.0102041 k( 59) = ( -0.4285714 0.4285714 0.1479081), wk = 0.0102041 k( 60) = ( 0.4285714 -0.4285714 -0.2958163), 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: 66915 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 29459 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 222, 58) NL pseudopotentials 0.28 Mb ( 111, 164) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1859) G-vector shells 0.01 Mb ( 949) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 222, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.99185, renormalised to 48.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 43.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 11.1 secs total energy = -301.12527724 Ry Harris-Foulkes estimate = -302.50782792 Ry estimated scf accuracy < 1.72220261 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 5.0 total cpu time spent up to now is 20.9 secs total energy = -299.97077531 Ry Harris-Foulkes estimate = -303.40416718 Ry estimated scf accuracy < 10.25623770 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 4.1 total cpu time spent up to now is 29.8 secs total energy = -302.10725056 Ry Harris-Foulkes estimate = -302.16316255 Ry estimated scf accuracy < 0.26710700 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 1.4 total cpu time spent up to now is 34.8 secs total energy = -302.06783340 Ry Harris-Foulkes estimate = -302.11659472 Ry estimated scf accuracy < 0.12254656 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 3.2 total cpu time spent up to now is 41.2 secs total energy = -302.09097621 Ry Harris-Foulkes estimate = -302.09095228 Ry estimated scf accuracy < 0.00100342 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.09E-06, avg # of iterations = 7.7 total cpu time spent up to now is 52.7 secs total energy = -302.09117748 Ry Harris-Foulkes estimate = -302.09283529 Ry estimated scf accuracy < 0.00453962 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 6.7 total cpu time spent up to now is 63.4 secs total energy = -302.09163527 Ry Harris-Foulkes estimate = -302.09170519 Ry estimated scf accuracy < 0.00017023 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 3.7 total cpu time spent up to now is 69.9 secs total energy = -302.09166125 Ry Harris-Foulkes estimate = -302.09166185 Ry estimated scf accuracy < 0.00000231 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-09, avg # of iterations = 4.4 total cpu time spent up to now is 79.3 secs total energy = -302.09166407 Ry Harris-Foulkes estimate = -302.09166425 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-10, avg # of iterations = 4.1 total cpu time spent up to now is 87.7 secs total energy = -302.09166411 Ry Harris-Foulkes estimate = -302.09166422 Ry estimated scf accuracy < 0.00000023 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 3.2 total cpu time spent up to now is 94.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3679 PWs) bands (ev): -32.1827 -32.1827 -32.1323 -32.1323 -13.3538 -13.3538 -13.0544 -13.0544 -12.1055 -12.1055 -11.7437 -11.7437 -11.6281 -11.6281 -11.5780 -11.5780 -7.4373 -7.4373 -7.0479 -7.0479 -6.0008 -6.0008 -5.6649 -5.6649 4.7789 4.7789 5.1267 5.1267 5.4281 5.4281 5.4953 5.4953 5.7423 5.7423 5.8000 5.8000 6.1350 6.1350 6.4616 6.4616 6.5423 6.5423 7.6704 7.6704 8.2650 8.2650 8.3171 8.3171 12.5073 12.5073 13.1921 13.1921 13.2433 13.2433 13.7785 13.7785 14.2617 14.2618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3651 PWs) bands (ev): -32.1824 -32.1824 -32.1326 -32.1326 -13.3480 -13.3480 -13.0608 -13.0608 -12.0984 -12.0984 -11.7423 -11.7423 -11.6454 -11.6454 -11.5795 -11.5795 -7.3415 -7.3415 -7.0478 -7.0478 -6.1927 -6.1927 -5.5507 -5.5507 4.2992 4.2992 5.3670 5.3670 5.4439 5.4439 5.6886 5.6886 5.7365 5.7365 5.7861 5.7861 6.1218 6.1218 6.5675 6.5675 6.6515 6.6515 7.4629 7.4629 8.2400 8.2400 8.2903 8.2903 12.7980 12.7980 13.2976 13.2977 13.4655 13.4655 14.2968 14.3028 14.3028 14.4904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.2958 ( 3652 PWs) bands (ev): -32.1821 -32.1821 -32.1329 -32.1329 -13.3418 -13.3418 -13.0675 -13.0675 -12.0908 -12.0908 -11.7409 -11.7409 -11.6631 -11.6631 -11.5809 -11.5809 -7.2225 -7.2225 -7.0477 -7.0477 -6.3659 -6.3659 -5.4783 -5.4783 4.0504 4.0504 5.3213 5.3213 5.3986 5.3986 5.7228 5.7228 5.7740 5.7740 6.0776 6.0776 6.1088 6.1088 6.6732 6.6732 6.7571 6.7571 7.1956 7.1956 8.2117 8.2117 8.2590 8.2590 13.3116 13.3116 13.3624 13.3624 13.8580 13.8580 14.1944 14.1944 14.1962 14.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3686 PWs) bands (ev): -32.1782 -32.1782 -32.1328 -32.1328 -13.3569 -13.3569 -13.0853 -13.0853 -12.1100 -12.1100 -11.7911 -11.7911 -11.6469 -11.6469 -11.6010 -11.6010 -7.3093 -7.3093 -6.9880 -6.9880 -6.0132 -6.0132 -5.6639 -5.6639 4.5203 4.5203 5.0642 5.0642 5.5046 5.5046 5.7325 5.7325 5.8090 5.8090 5.8431 5.8431 5.9772 5.9772 6.3724 6.3724 6.7294 6.7294 7.5827 7.5827 8.0755 8.0755 8.1316 8.1316 12.9213 12.9213 13.3526 13.3526 13.4881 13.4881 13.9374 13.9374 14.2044 14.2044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3677 PWs) bands (ev): -32.1779 -32.1779 -32.1330 -32.1330 -13.3525 -13.3525 -13.0912 -13.0912 -12.1043 -12.1043 -11.7935 -11.7935 -11.6560 -11.6560 -11.6014 -11.6014 -7.2292 -7.2292 -6.9876 -6.9876 -6.1618 -6.1618 -5.5817 -5.5817 4.3393 4.3393 5.0848 5.0848 5.4357 5.4357 5.6127 5.6127 5.7872 5.7872 5.8685 5.8685 6.2915 6.2915 6.4964 6.4964 6.5580 6.5580 7.5493 7.5493 8.0899 8.0899 8.2122 8.2122 13.1614 13.1614 13.4632 13.4632 13.6099 13.6099 14.0521 14.0521 14.4047 14.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.2958 ( 3684 PWs) bands (ev): -32.1777 -32.1777 -32.1332 -32.1332 -13.3480 -13.3480 -13.0972 -13.0972 -12.0984 -12.0984 -11.7969 -11.7969 -11.6635 -11.6635 -11.6027 -11.6027 -7.1326 -7.1326 -6.9867 -6.9867 -6.3013 -6.3013 -5.5257 -5.5257 4.1831 4.1831 5.0493 5.0493 5.3758 5.3758 5.7285 5.7285 5.7887 5.7887 5.9635 5.9635 6.1770 6.1770 6.4360 6.4360 6.6539 6.6539 7.6366 7.6366 8.0597 8.0597 8.2545 8.2545 13.4386 13.4386 13.5667 13.5667 13.7552 13.7552 14.2268 14.2268 14.4098 14.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3672 PWs) bands (ev): -32.1666 -32.1666 -32.1351 -32.1351 -13.3603 -13.3603 -13.1711 -13.1711 -12.1156 -12.1156 -11.8954 -11.8954 -11.6920 -11.6920 -11.6215 -11.6215 -7.0283 -7.0283 -6.8701 -6.8701 -6.0200 -6.0200 -5.6842 -5.6842 4.1913 4.1913 4.7786 4.7786 5.5501 5.5501 5.8869 5.8869 5.9779 5.9779 6.0610 6.0610 6.0806 6.0806 6.3930 6.3930 6.7987 6.7987 7.3486 7.3486 7.6867 7.6867 7.9119 7.9119 13.3743 13.3743 13.5962 13.5962 13.8800 13.8800 14.0466 14.0466 14.1666 14.1666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3698 PWs) bands (ev): -32.1664 -32.1664 -32.1353 -32.1353 -13.3592 -13.3592 -13.1758 -13.1758 -12.1129 -12.1129 -11.9017 -11.9017 -11.6862 -11.6862 -11.6220 -11.6220 -6.9912 -6.9912 -6.8714 -6.8714 -6.0717 -6.0717 -5.6603 -5.6603 4.2915 4.2915 4.7366 4.7366 5.3980 5.3980 5.4879 5.4879 5.8338 5.8338 6.0244 6.0244 6.3157 6.3157 6.4304 6.4304 6.8383 6.8383 7.6680 7.6680 7.7179 7.7179 8.0122 8.0122 13.3457 13.3457 13.6442 13.6442 13.7696 13.7696 13.9908 13.9908 14.5066 14.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.2958 ( 3692 PWs) bands (ev): -32.1662 -32.1662 -32.1354 -32.1354 -13.3580 -13.3580 -13.1806 -13.1806 -12.1100 -12.1100 -11.9081 -11.9081 -11.6790 -11.6790 -11.6239 -11.6239 -6.9487 -6.9487 -6.8746 -6.8746 -6.1233 -6.1233 -5.6398 -5.6398 4.4640 4.4640 4.6070 4.6070 5.2335 5.2335 5.4147 5.4147 5.7264 5.7264 5.7771 5.7771 6.3077 6.3077 6.6206 6.6206 6.9850 6.9850 7.6602 7.6602 7.9273 7.9273 8.1195 8.1195 13.2668 13.2668 13.5965 13.5965 13.6552 13.6552 14.2747 14.2747 14.7768 14.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3680 PWs) bands (ev): -32.1527 -32.1527 -32.1415 -32.1415 -13.3413 -13.3413 -13.2740 -13.2740 -12.0887 -12.0887 -12.0095 -12.0095 -11.6854 -11.6854 -11.6509 -11.6509 -6.8198 -6.8198 -6.7885 -6.7885 -5.9377 -5.9377 -5.7808 -5.7808 4.1207 4.1207 4.3709 4.3709 5.6110 5.6110 5.7861 5.7861 6.0429 6.0429 6.0935 6.0935 6.5335 6.5335 6.7424 6.7424 6.8444 6.8444 7.1147 7.1147 7.3071 7.3071 7.7601 7.7601 13.1195 13.1195 13.4351 13.4351 13.7349 13.7349 13.8076 13.8076 14.6732 14.6732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3681 PWs) bands (ev): -32.1527 -32.1527 -32.1416 -32.1416 -13.3430 -13.3430 -13.2775 -13.2775 -12.0890 -12.0890 -12.0135 -12.0135 -11.6775 -11.6775 -11.6468 -11.6468 -6.8222 -6.8222 -6.7929 -6.7929 -5.9297 -5.9297 -5.7752 -5.7752 4.2133 4.2133 4.3953 4.3953 5.5016 5.5016 5.5647 5.5647 5.6980 5.6980 5.7829 5.7829 6.6916 6.6916 6.8359 6.8359 7.1682 7.1682 7.2815 7.2815 7.5080 7.5080 7.7865 7.7865 13.1237 13.1237 13.3333 13.3333 14.0296 14.0296 14.1097 14.1097 14.2206 14.2206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2958 ( 3676 PWs) bands (ev): -32.1526 -32.1526 -32.1416 -32.1416 -13.3447 -13.3447 -13.2810 -13.2810 -12.0892 -12.0892 -12.0174 -12.0174 -11.6692 -11.6692 -11.6434 -11.6434 -6.8225 -6.8225 -6.7993 -6.7993 -5.9216 -5.9216 -5.7697 -5.7697 4.3526 4.3526 4.4241 4.4241 5.1691 5.1691 5.4642 5.4642 5.5023 5.5023 5.6430 5.6430 6.8333 6.8333 6.9230 6.9230 7.2161 7.2161 7.4845 7.4845 7.6528 7.6528 7.8595 7.8595 13.0963 13.0963 13.3081 13.3081 13.8591 13.8591 14.3418 14.3418 14.4321 14.4321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3691 PWs) bands (ev): -32.1739 -32.1739 -32.1329 -32.1329 -13.3618 -13.3618 -13.1109 -13.1109 -12.1217 -12.1217 -11.8194 -11.8194 -11.6797 -11.6797 -11.6180 -11.6180 -7.1948 -7.1948 -6.9267 -6.9267 -6.0209 -6.0209 -5.6674 -5.6674 4.5268 4.5268 4.9926 4.9926 5.1574 5.1574 5.5459 5.5459 5.8588 5.8588 6.1099 6.1099 6.2492 6.2492 6.2828 6.2828 6.9206 6.9206 7.5116 7.5116 7.5956 7.5956 8.3027 8.3027 13.3090 13.3090 13.4696 13.4696 13.6086 13.6086 13.9335 13.9335 14.4683 14.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3682 PWs) bands (ev): -32.1736 -32.1736 -32.1332 -32.1332 -13.3586 -13.3586 -13.1159 -13.1159 -12.1182 -12.1182 -11.8214 -11.8214 -11.6844 -11.6844 -11.6187 -11.6187 -7.1283 -7.1283 -6.9249 -6.9249 -6.1361 -6.1361 -5.6085 -5.6085 4.4214 4.4214 4.9634 4.9634 5.0506 5.0506 5.7163 5.7163 5.8106 5.8106 6.0654 6.0654 6.1339 6.1339 6.4137 6.4137 6.8166 6.8166 7.5055 7.5055 7.8951 7.8951 8.2832 8.2832 13.5066 13.5066 13.5311 13.5311 13.7218 13.7218 14.1052 14.1052 14.3151 14.3151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.2958 ( 3678 PWs) bands (ev): -32.1734 -32.1734 -32.1334 -32.1334 -13.3554 -13.3554 -13.1211 -13.1211 -12.1144 -12.1144 -11.8243 -11.8243 -11.6877 -11.6877 -11.6202 -11.6202 -7.0520 -7.0520 -6.9201 -6.9201 -6.2482 -6.2482 -5.5655 -5.5655 4.2808 4.2808 4.9625 4.9625 5.2168 5.2168 5.3236 5.3236 6.0132 6.0132 6.0834 6.0834 6.2022 6.2022 6.4716 6.4716 6.5563 6.5563 7.7414 7.7414 7.9818 7.9818 8.2629 8.2629 13.3765 13.3765 13.8860 13.8860 13.9457 13.9457 14.1586 14.1586 14.5067 14.5067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3685 PWs) bands (ev): -32.1630 -32.1630 -32.1346 -32.1346 -13.3701 -13.3701 -13.1845 -13.1845 -12.1449 -12.1449 -11.8920 -11.8920 -11.7322 -11.7322 -11.6387 -11.6387 -6.9461 -6.9461 -6.8054 -6.8054 -6.0171 -6.0171 -5.6946 -5.6946 4.3270 4.3270 4.7292 4.7292 5.1742 5.1742 5.4731 5.4731 5.7737 5.7737 6.0642 6.0642 6.4703 6.4703 6.7653 6.7653 6.8642 6.8642 7.3554 7.3554 7.4394 7.4394 8.1466 8.1466 13.5268 13.5268 13.6013 13.6013 13.8600 13.8600 14.2077 14.2077 14.5398 14.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3696 PWs) bands (ev): -32.1628 -32.1628 -32.1348 -32.1348 -13.3696 -13.3696 -13.1881 -13.1881 -12.1449 -12.1449 -11.8951 -11.8951 -11.7282 -11.7282 -11.6384 -11.6384 -6.9167 -6.9167 -6.8034 -6.8034 -6.0559 -6.0559 -5.6776 -5.6776 4.4088 4.4088 4.5322 4.5322 5.0747 5.0747 5.6057 5.6057 5.6647 5.6647 6.0865 6.0865 6.3997 6.3997 6.4999 6.4999 7.0187 7.0187 7.5237 7.5237 7.6456 7.6456 8.1685 8.1685 13.4398 13.4398 13.7149 13.7149 14.0200 14.0200 14.2357 14.2357 14.4563 14.4563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.2958 ( 3684 PWs) bands (ev): -32.1627 -32.1627 -32.1349 -32.1349 -13.3690 -13.3690 -13.1917 -13.1917 -12.1448 -12.1448 -11.8984 -11.8984 -11.7235 -11.7235 -11.6386 -11.6386 -6.8863 -6.8863 -6.8000 -6.8000 -6.0955 -6.0955 -5.6622 -5.6622 4.3441 4.3441 4.5682 4.5682 5.0601 5.0601 5.2644 5.2644 5.7853 5.7853 6.1045 6.1045 6.4780 6.4780 6.5174 6.5174 6.8461 6.8461 7.6765 7.6765 7.8340 7.8340 8.1934 8.1934 13.3213 13.3213 13.7828 13.7828 14.0342 14.0342 14.4065 14.4065 14.6316 14.6316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3694 PWs) bands (ev): -32.1502 -32.1502 -32.1400 -32.1400 -13.3628 -13.3628 -13.2707 -13.2707 -12.1438 -12.1438 -11.9805 -11.9805 -11.7245 -11.7245 -11.6645 -11.6645 -6.7698 -6.7698 -6.7168 -6.7168 -5.9324 -5.9324 -5.7871 -5.7871 4.2120 4.2120 4.3880 4.3880 5.3547 5.3547 5.5828 5.5828 5.6545 5.6545 5.8704 5.8704 6.7661 6.7661 6.8794 6.8794 6.9700 6.9700 7.3938 7.3938 7.4719 7.4719 7.8066 7.8066 13.3550 13.3550 13.4503 13.4503 13.6925 13.6925 13.8661 13.8661 14.7247 14.7248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3687 PWs) bands (ev): -32.1501 -32.1501 -32.1401 -32.1401 -13.3646 -13.3646 -13.2730 -13.2730 -12.1468 -12.1468 -11.9807 -11.9807 -11.7210 -11.7210 -11.6596 -11.6596 -6.7714 -6.7714 -6.7200 -6.7200 -5.9232 -5.9232 -5.7812 -5.7812 4.2197 4.2197 4.2806 4.2806 5.3325 5.3325 5.4776 5.4776 5.6206 5.6206 5.8381 5.8381 6.6707 6.6707 7.0222 7.0222 7.1074 7.1074 7.3317 7.3317 7.6518 7.6518 7.8050 7.8050 13.3989 13.3989 13.4554 13.4554 14.0694 14.0694 14.0995 14.0995 14.4555 14.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2958 ( 3694 PWs) bands (ev): -32.1501 -32.1501 -32.1401 -32.1401 -13.3664 -13.3664 -13.2753 -13.2753 -12.1498 -12.1498 -11.9810 -11.9810 -11.7175 -11.7175 -11.6548 -11.6548 -6.7724 -6.7724 -6.7237 -6.7237 -5.9138 -5.9138 -5.7754 -5.7754 4.1832 4.1832 4.2357 4.2357 5.2127 5.2127 5.3626 5.3626 5.6623 5.6623 5.8770 5.8770 6.6971 6.6971 7.0194 7.0194 7.0959 7.0959 7.4618 7.4618 7.7368 7.7368 7.8153 7.8153 13.3862 13.3862 13.5739 13.5739 14.1218 14.1218 14.4797 14.4797 14.5398 14.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3711 PWs) bands (ev): -32.1541 -32.1541 -32.1344 -32.1344 -13.3888 -13.3888 -13.2321 -13.2321 -12.1930 -12.1930 -11.9146 -11.9146 -11.7914 -11.7914 -11.6661 -11.6661 -6.7714 -6.7714 -6.6761 -6.6761 -5.9926 -5.9926 -5.7308 -5.7308 4.5417 4.5417 4.6206 4.6206 4.7351 4.7351 5.1815 5.1815 5.6569 5.6569 5.7454 5.7454 6.8694 6.8694 6.9823 6.9823 7.0219 7.0219 7.3499 7.3499 7.4653 7.4653 8.2709 8.2709 13.4535 13.4535 13.6039 13.6039 13.9448 13.9448 14.5827 14.5827 14.8923 14.8925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3696 PWs) bands (ev): -32.1539 -32.1539 -32.1345 -32.1345 -13.3892 -13.3892 -13.2338 -13.2338 -12.1958 -12.1958 -11.9127 -11.9127 -11.7914 -11.7914 -11.6648 -11.6648 -6.7602 -6.7602 -6.6716 -6.6716 -6.0006 -6.0006 -5.7246 -5.7246 4.2166 4.2166 4.5472 4.5472 4.8408 4.8408 5.3797 5.3797 5.5320 5.5320 5.9652 5.9652 6.6135 6.6135 6.9745 6.9745 7.1797 7.1797 7.3224 7.3224 7.5685 7.5685 8.2691 8.2691 13.4471 13.4471 13.9040 13.9040 14.1340 14.1340 14.6046 14.6046 14.7856 14.7856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.2958 ( 3684 PWs) bands (ev): -32.1538 -32.1538 -32.1346 -32.1346 -13.3896 -13.3896 -13.2354 -13.2354 -12.1986 -12.1986 -11.9108 -11.9108 -11.7916 -11.7916 -11.6636 -11.6636 -6.7498 -6.7498 -6.6659 -6.6659 -6.0089 -6.0089 -5.7184 -5.7184 4.0304 4.0304 4.4866 4.4866 4.9072 4.9072 5.1639 5.1639 5.8262 5.8262 6.2523 6.2523 6.3914 6.3914 6.9207 6.9207 6.9817 6.9817 7.4968 7.4968 7.6474 7.6474 8.2681 8.2681 13.5174 13.5174 13.9405 13.9405 14.5822 14.5822 14.6423 14.6423 14.7341 14.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3704 PWs) bands (ev): -32.1441 -32.1441 -32.1371 -32.1371 -13.3939 -13.3939 -13.2946 -13.2946 -12.2025 -12.2025 -11.9926 -11.9926 -11.7763 -11.7763 -11.6914 -11.6914 -6.6464 -6.6464 -6.5879 -6.5879 -5.9144 -5.9144 -5.8069 -5.8069 4.3480 4.3480 4.3540 4.3540 5.0962 5.0962 5.2351 5.2351 5.3027 5.3027 5.6522 5.6522 6.7655 6.7655 6.9195 6.9195 7.4450 7.4450 7.5243 7.5243 7.6671 7.6671 8.0359 8.0359 13.4528 13.4528 13.6364 13.6364 13.9745 13.9745 14.3762 14.3762 14.7468 14.7469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3698 PWs) bands (ev): -32.1440 -32.1440 -32.1371 -32.1371 -13.3950 -13.3950 -13.2950 -13.2950 -12.2063 -12.2063 -11.9889 -11.9889 -11.7794 -11.7794 -11.6884 -11.6884 -6.6465 -6.6465 -6.5890 -6.5890 -5.9025 -5.9025 -5.7994 -5.7994 4.0951 4.0951 4.2442 4.2442 5.0592 5.0592 5.2228 5.2228 5.5104 5.5104 5.8281 5.8281 6.7936 6.7936 7.0535 7.0535 7.3725 7.3725 7.4401 7.4401 7.6123 7.6123 8.0415 8.0415 13.6267 13.6267 13.9484 13.9484 14.1195 14.1195 14.4761 14.4761 14.8290 14.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2958 ( 3698 PWs) bands (ev): -32.1440 -32.1440 -32.1371 -32.1371 -13.3960 -13.3960 -13.2955 -13.2955 -12.2101 -12.2101 -11.9850 -11.9850 -11.7827 -11.7827 -11.6853 -11.6853 -6.6466 -6.6466 -6.5901 -6.5901 -5.8904 -5.8904 -5.7921 -5.7921 3.9251 3.9251 4.1457 4.1457 4.9421 4.9421 5.1434 5.1434 5.8873 5.8873 6.0741 6.0741 6.6550 6.6550 7.0046 7.0046 7.3440 7.3440 7.4512 7.4512 7.5827 7.5827 8.0450 8.0450 13.8131 13.8131 14.1109 14.1109 14.5918 14.5918 14.6376 14.6376 14.8200 14.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3720 PWs) bands (ev): -32.1382 -32.1382 -32.1357 -32.1357 -13.4009 -13.4009 -13.3462 -13.3462 -12.1951 -12.1951 -12.0760 -12.0760 -11.7659 -11.7659 -11.7190 -11.7190 -6.5423 -6.5423 -6.5100 -6.5100 -5.8809 -5.8809 -5.8403 -5.8403 4.2657 4.2657 4.2895 4.2895 4.9230 4.9230 4.9870 4.9870 5.5152 5.5152 5.7999 5.7999 6.5317 6.5317 6.7009 6.7009 7.6457 7.6457 7.7092 7.7092 7.8452 7.8452 8.0731 8.0731 13.6621 13.6621 13.7493 13.7493 14.5679 14.5679 14.7114 14.7114 14.8625 14.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3715 PWs) bands (ev): -32.1382 -32.1382 -32.1357 -32.1357 -13.4012 -13.4012 -13.3459 -13.3459 -12.1976 -12.1976 -12.0735 -12.0735 -11.7700 -11.7700 -11.7188 -11.7188 -6.5418 -6.5418 -6.5101 -6.5101 -5.8680 -5.8680 -5.8297 -5.8297 4.1024 4.1024 4.2518 4.2518 4.6864 4.6864 4.8458 4.8458 5.7641 5.7641 5.9377 5.9377 6.7767 6.7767 6.8876 6.8876 7.5112 7.5112 7.5818 7.5818 7.8451 7.8451 8.0724 8.0724 13.8816 13.8816 14.0253 14.0253 14.4621 14.4621 14.6933 14.6933 14.9645 14.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2958 ( 3720 PWs) bands (ev): -32.1381 -32.1381 -32.1357 -32.1357 -13.4014 -13.4014 -13.3456 -13.3456 -12.2000 -12.2000 -12.0710 -12.0710 -11.7743 -11.7743 -11.7186 -11.7186 -6.5412 -6.5412 -6.5101 -6.5101 -5.8549 -5.8549 -5.8192 -5.8192 3.9624 3.9624 4.2176 4.2176 4.4821 4.4821 4.7592 4.7592 6.0243 6.0243 6.0984 6.0984 6.8699 6.8699 7.0719 7.0719 7.3531 7.3531 7.4837 7.4837 7.8446 7.8446 8.0722 8.0722 14.1269 14.1269 14.4516 14.4516 14.6053 14.6053 14.6930 14.6930 14.7378 14.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3677 PWs) bands (ev): -32.1779 -32.1779 -32.1330 -32.1330 -13.3525 -13.3525 -13.0912 -13.0912 -12.1043 -12.1043 -11.7935 -11.7935 -11.6560 -11.6560 -11.6014 -11.6014 -7.2292 -7.2292 -6.9876 -6.9876 -6.1618 -6.1618 -5.5817 -5.5817 4.3393 4.3393 5.0848 5.0848 5.4357 5.4357 5.6127 5.6127 5.7872 5.7872 5.8685 5.8685 6.2915 6.2915 6.4964 6.4964 6.5580 6.5580 7.5493 7.5493 8.0899 8.0899 8.2122 8.2122 13.1614 13.1614 13.4632 13.4632 13.6099 13.6099 14.0521 14.0521 14.4047 14.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3698 PWs) bands (ev): -32.1664 -32.1664 -32.1353 -32.1353 -13.3592 -13.3592 -13.1758 -13.1758 -12.1129 -12.1129 -11.9017 -11.9017 -11.6862 -11.6862 -11.6220 -11.6220 -6.9912 -6.9912 -6.8714 -6.8714 -6.0717 -6.0717 -5.6603 -5.6603 4.2915 4.2915 4.7366 4.7366 5.3980 5.3980 5.4879 5.4879 5.8338 5.8338 6.0244 6.0244 6.3157 6.3157 6.4304 6.4304 6.8383 6.8383 7.6680 7.6680 7.7179 7.7179 8.0122 8.0122 13.3457 13.3457 13.6442 13.6442 13.7696 13.7696 13.9908 13.9908 14.5066 14.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3681 PWs) bands (ev): -32.1527 -32.1527 -32.1416 -32.1416 -13.3430 -13.3430 -13.2775 -13.2775 -12.0890 -12.0890 -12.0135 -12.0135 -11.6775 -11.6775 -11.6468 -11.6468 -6.8222 -6.8222 -6.7929 -6.7929 -5.9297 -5.9297 -5.7752 -5.7752 4.2133 4.2133 4.3953 4.3953 5.5016 5.5016 5.5647 5.5647 5.6980 5.6980 5.7829 5.7829 6.6916 6.6916 6.8359 6.8359 7.1682 7.1682 7.2815 7.2815 7.5080 7.5080 7.7865 7.7865 13.1237 13.1237 13.3333 13.3333 14.0296 14.0296 14.1097 14.1097 14.2206 14.2206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3691 PWs) bands (ev): -32.1739 -32.1739 -32.1329 -32.1329 -13.3618 -13.3618 -13.1109 -13.1109 -12.1217 -12.1217 -11.8194 -11.8194 -11.6797 -11.6797 -11.6180 -11.6180 -7.1948 -7.1948 -6.9267 -6.9267 -6.0209 -6.0209 -5.6674 -5.6674 4.5268 4.5268 4.9926 4.9926 5.1574 5.1574 5.5459 5.5459 5.8588 5.8588 6.1099 6.1099 6.2492 6.2492 6.2828 6.2828 6.9206 6.9206 7.5116 7.5116 7.5956 7.5956 8.3027 8.3027 13.3090 13.3090 13.4696 13.4696 13.6086 13.6086 13.9335 13.9335 14.4683 14.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3682 PWs) bands (ev): -32.1736 -32.1736 -32.1332 -32.1332 -13.3586 -13.3586 -13.1159 -13.1159 -12.1182 -12.1182 -11.8214 -11.8214 -11.6844 -11.6844 -11.6187 -11.6187 -7.1283 -7.1283 -6.9249 -6.9249 -6.1361 -6.1361 -5.6085 -5.6085 4.4214 4.4214 4.9634 4.9634 5.0506 5.0506 5.7163 5.7163 5.8106 5.8106 6.0654 6.0654 6.1339 6.1339 6.4137 6.4137 6.8166 6.8166 7.5055 7.5055 7.8951 7.8951 8.2832 8.2832 13.5066 13.5066 13.5311 13.5311 13.7218 13.7218 14.1052 14.1052 14.3151 14.3151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3682 PWs) bands (ev): -32.1736 -32.1736 -32.1332 -32.1332 -13.3586 -13.3586 -13.1159 -13.1159 -12.1182 -12.1182 -11.8214 -11.8214 -11.6844 -11.6844 -11.6187 -11.6187 -7.1283 -7.1283 -6.9249 -6.9249 -6.1361 -6.1361 -5.6085 -5.6085 4.4214 4.4214 4.9634 4.9634 5.0506 5.0506 5.7163 5.7163 5.8105 5.8105 6.0654 6.0654 6.1339 6.1339 6.4138 6.4138 6.8166 6.8166 7.5055 7.5055 7.8951 7.8951 8.2832 8.2832 13.5066 13.5066 13.5311 13.5311 13.7218 13.7218 14.1052 14.1052 14.3151 14.3151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1429-0.2958 ( 3678 PWs) bands (ev): -32.1734 -32.1734 -32.1334 -32.1334 -13.3554 -13.3554 -13.1211 -13.1211 -12.1144 -12.1144 -11.8243 -11.8243 -11.6877 -11.6877 -11.6202 -11.6202 -7.0520 -7.0520 -6.9201 -6.9201 -6.2482 -6.2482 -5.5655 -5.5655 4.2808 4.2808 4.9625 4.9625 5.2168 5.2168 5.3236 5.3236 6.0132 6.0132 6.0834 6.0834 6.2022 6.2022 6.4716 6.4716 6.5563 6.5563 7.7414 7.7414 7.9818 7.9818 8.2629 8.2629 13.3765 13.3765 13.8860 13.8860 13.9457 13.9457 14.1586 14.1586 14.5067 14.5067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3685 PWs) bands (ev): -32.1630 -32.1630 -32.1346 -32.1346 -13.3701 -13.3701 -13.1845 -13.1845 -12.1449 -12.1449 -11.8920 -11.8920 -11.7322 -11.7322 -11.6387 -11.6387 -6.9461 -6.9461 -6.8054 -6.8054 -6.0171 -6.0171 -5.6946 -5.6946 4.3270 4.3270 4.7292 4.7292 5.1742 5.1742 5.4731 5.4731 5.7737 5.7737 6.0642 6.0642 6.4703 6.4703 6.7653 6.7653 6.8642 6.8642 7.3554 7.3554 7.4394 7.4394 8.1466 8.1466 13.5268 13.5268 13.6013 13.6013 13.8600 13.8600 14.2077 14.2077 14.5398 14.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3696 PWs) bands (ev): -32.1628 -32.1628 -32.1348 -32.1348 -13.3696 -13.3696 -13.1881 -13.1881 -12.1449 -12.1449 -11.8951 -11.8951 -11.7282 -11.7282 -11.6384 -11.6384 -6.9167 -6.9167 -6.8034 -6.8034 -6.0559 -6.0559 -5.6776 -5.6776 4.4088 4.4088 4.5322 4.5322 5.0747 5.0747 5.6057 5.6057 5.6647 5.6647 6.0865 6.0865 6.3997 6.3997 6.4999 6.4999 7.0187 7.0187 7.5237 7.5237 7.6456 7.6456 8.1685 8.1685 13.4398 13.4398 13.7149 13.7149 14.0200 14.0200 14.2357 14.2357 14.4563 14.4563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3696 PWs) bands (ev): -32.1628 -32.1628 -32.1348 -32.1348 -13.3696 -13.3696 -13.1881 -13.1881 -12.1449 -12.1449 -11.8951 -11.8951 -11.7282 -11.7282 -11.6384 -11.6384 -6.9167 -6.9167 -6.8034 -6.8034 -6.0559 -6.0559 -5.6776 -5.6776 4.4088 4.4088 4.5322 4.5322 5.0747 5.0747 5.6057 5.6057 5.6647 5.6647 6.0865 6.0865 6.3997 6.3997 6.4999 6.4999 7.0187 7.0187 7.5237 7.5237 7.6456 7.6456 8.1685 8.1685 13.4398 13.4398 13.7149 13.7149 14.0200 14.0200 14.2357 14.2357 14.4563 14.4563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3696 PWs) bands (ev): -32.1628 -32.1628 -32.1348 -32.1348 -13.3696 -13.3696 -13.1881 -13.1881 -12.1449 -12.1449 -11.8951 -11.8951 -11.7282 -11.7282 -11.6384 -11.6384 -6.9167 -6.9167 -6.8034 -6.8034 -6.0559 -6.0559 -5.6776 -5.6776 4.4088 4.4088 4.5322 4.5322 5.0747 5.0747 5.6057 5.6057 5.6647 5.6647 6.0865 6.0865 6.3997 6.3997 6.4999 6.4999 7.0187 7.0187 7.5237 7.5237 7.6456 7.6456 8.1685 8.1685 13.4398 13.4398 13.7149 13.7149 14.0200 14.0200 14.2357 14.2357 14.4563 14.4563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1429-0.2958 ( 3684 PWs) bands (ev): -32.1627 -32.1627 -32.1349 -32.1349 -13.3690 -13.3690 -13.1917 -13.1917 -12.1448 -12.1448 -11.8984 -11.8984 -11.7235 -11.7235 -11.6386 -11.6386 -6.8863 -6.8863 -6.8000 -6.8000 -6.0955 -6.0955 -5.6622 -5.6622 4.3441 4.3441 4.5682 4.5682 5.0601 5.0601 5.2644 5.2644 5.7853 5.7853 6.1045 6.1045 6.4780 6.4780 6.5174 6.5174 6.8461 6.8461 7.6765 7.6765 7.8340 7.8340 8.1934 8.1934 13.3213 13.3213 13.7828 13.7828 14.0342 14.0342 14.4065 14.4065 14.6316 14.6316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3694 PWs) bands (ev): -32.1502 -32.1502 -32.1400 -32.1400 -13.3628 -13.3628 -13.2707 -13.2707 -12.1438 -12.1438 -11.9805 -11.9805 -11.7245 -11.7245 -11.6645 -11.6645 -6.7698 -6.7698 -6.7168 -6.7168 -5.9324 -5.9324 -5.7871 -5.7871 4.2120 4.2120 4.3880 4.3880 5.3547 5.3547 5.5828 5.5828 5.6545 5.6545 5.8704 5.8704 6.7661 6.7661 6.8794 6.8794 6.9700 6.9700 7.3938 7.3938 7.4719 7.4719 7.8066 7.8066 13.3550 13.3550 13.4503 13.4503 13.6925 13.6925 13.8661 13.8661 14.7247 14.7248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3687 PWs) bands (ev): -32.1501 -32.1501 -32.1401 -32.1401 -13.3646 -13.3646 -13.2730 -13.2730 -12.1468 -12.1468 -11.9807 -11.9807 -11.7210 -11.7210 -11.6596 -11.6596 -6.7714 -6.7714 -6.7200 -6.7200 -5.9232 -5.9232 -5.7812 -5.7812 4.2197 4.2197 4.2806 4.2806 5.3325 5.3325 5.4776 5.4776 5.6206 5.6206 5.8381 5.8381 6.6707 6.6707 7.0222 7.0222 7.1074 7.1074 7.3317 7.3317 7.6518 7.6518 7.8050 7.8050 13.3989 13.3989 13.4554 13.4554 14.0694 14.0694 14.0995 14.0995 14.4555 14.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3687 PWs) bands (ev): -32.1501 -32.1501 -32.1401 -32.1401 -13.3646 -13.3646 -13.2730 -13.2730 -12.1468 -12.1468 -11.9807 -11.9807 -11.7210 -11.7210 -11.6596 -11.6596 -6.7714 -6.7714 -6.7200 -6.7200 -5.9232 -5.9232 -5.7812 -5.7812 4.2197 4.2197 4.2806 4.2806 5.3325 5.3325 5.4776 5.4776 5.6206 5.6206 5.8381 5.8381 6.6707 6.6707 7.0222 7.0222 7.1074 7.1074 7.3317 7.3317 7.6518 7.6518 7.8050 7.8050 13.3990 13.3990 13.4554 13.4554 14.0694 14.0694 14.0995 14.0995 14.4555 14.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3687 PWs) bands (ev): -32.1501 -32.1501 -32.1401 -32.1401 -13.3646 -13.3646 -13.2730 -13.2730 -12.1468 -12.1468 -11.9807 -11.9807 -11.7210 -11.7210 -11.6596 -11.6596 -6.7714 -6.7714 -6.7200 -6.7200 -5.9232 -5.9232 -5.7812 -5.7812 4.2197 4.2197 4.2806 4.2806 5.3325 5.3325 5.4776 5.4776 5.6206 5.6206 5.8381 5.8381 6.6707 6.6707 7.0222 7.0222 7.1074 7.1074 7.3317 7.3317 7.6518 7.6518 7.8050 7.8050 13.3989 13.3989 13.4554 13.4554 14.0694 14.0694 14.0995 14.0995 14.4555 14.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1429-0.2958 ( 3694 PWs) bands (ev): -32.1501 -32.1501 -32.1401 -32.1401 -13.3664 -13.3664 -13.2753 -13.2753 -12.1498 -12.1498 -11.9810 -11.9810 -11.7175 -11.7175 -11.6548 -11.6548 -6.7724 -6.7724 -6.7237 -6.7237 -5.9138 -5.9138 -5.7754 -5.7754 4.1832 4.1832 4.2357 4.2357 5.2127 5.2127 5.3626 5.3626 5.6623 5.6623 5.8770 5.8770 6.6971 6.6971 7.0194 7.0194 7.0959 7.0959 7.4618 7.4618 7.7368 7.7368 7.8153 7.8153 13.3862 13.3862 13.5739 13.5739 14.1218 14.1218 14.4797 14.4797 14.5398 14.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3711 PWs) bands (ev): -32.1541 -32.1541 -32.1344 -32.1344 -13.3888 -13.3888 -13.2321 -13.2321 -12.1930 -12.1930 -11.9146 -11.9146 -11.7914 -11.7914 -11.6661 -11.6661 -6.7714 -6.7714 -6.6761 -6.6761 -5.9926 -5.9926 -5.7308 -5.7308 4.5417 4.5417 4.6206 4.6206 4.7351 4.7351 5.1815 5.1815 5.6569 5.6569 5.7454 5.7454 6.8694 6.8694 6.9823 6.9823 7.0219 7.0219 7.3499 7.3499 7.4653 7.4653 8.2709 8.2709 13.4535 13.4535 13.6039 13.6039 13.9448 13.9448 14.5827 14.5827 14.8922 14.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3696 PWs) bands (ev): -32.1539 -32.1539 -32.1345 -32.1345 -13.3892 -13.3892 -13.2338 -13.2338 -12.1958 -12.1958 -11.9127 -11.9127 -11.7914 -11.7914 -11.6648 -11.6648 -6.7602 -6.7602 -6.6716 -6.6716 -6.0006 -6.0006 -5.7246 -5.7246 4.2166 4.2166 4.5472 4.5472 4.8408 4.8408 5.3797 5.3797 5.5320 5.5320 5.9652 5.9652 6.6135 6.6135 6.9745 6.9745 7.1797 7.1797 7.3224 7.3224 7.5685 7.5685 8.2691 8.2691 13.4471 13.4471 13.9040 13.9040 14.1340 14.1340 14.6046 14.6046 14.7856 14.7856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3696 PWs) bands (ev): -32.1539 -32.1539 -32.1345 -32.1345 -13.3892 -13.3892 -13.2338 -13.2338 -12.1958 -12.1958 -11.9127 -11.9127 -11.7914 -11.7914 -11.6648 -11.6648 -6.7602 -6.7602 -6.6716 -6.6716 -6.0006 -6.0006 -5.7246 -5.7246 4.2166 4.2166 4.5472 4.5472 4.8408 4.8408 5.3797 5.3797 5.5320 5.5320 5.9652 5.9652 6.6135 6.6135 6.9745 6.9745 7.1797 7.1797 7.3224 7.3224 7.5685 7.5685 8.2691 8.2691 13.4471 13.4471 13.9040 13.9040 14.1340 14.1340 14.6046 14.6046 14.7856 14.7856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2857-0.2958 ( 3684 PWs) bands (ev): -32.1538 -32.1538 -32.1346 -32.1346 -13.3896 -13.3896 -13.2354 -13.2354 -12.1986 -12.1986 -11.9108 -11.9108 -11.7916 -11.7916 -11.6636 -11.6636 -6.7498 -6.7498 -6.6659 -6.6659 -6.0089 -6.0089 -5.7184 -5.7184 4.0304 4.0304 4.4866 4.4866 4.9072 4.9072 5.1639 5.1639 5.8262 5.8262 6.2523 6.2523 6.3914 6.3914 6.9207 6.9207 6.9817 6.9817 7.4968 7.4968 7.6474 7.6474 8.2681 8.2681 13.5174 13.5174 13.9405 13.9405 14.5822 14.5822 14.6423 14.6423 14.7341 14.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3704 PWs) bands (ev): -32.1441 -32.1441 -32.1371 -32.1371 -13.3939 -13.3939 -13.2946 -13.2946 -12.2025 -12.2025 -11.9926 -11.9926 -11.7763 -11.7763 -11.6914 -11.6914 -6.6464 -6.6464 -6.5879 -6.5879 -5.9144 -5.9144 -5.8069 -5.8069 4.3480 4.3480 4.3540 4.3540 5.0962 5.0962 5.2351 5.2351 5.3027 5.3027 5.6522 5.6522 6.7655 6.7655 6.9195 6.9195 7.4450 7.4450 7.5243 7.5243 7.6671 7.6671 8.0359 8.0359 13.4528 13.4528 13.6364 13.6364 13.9745 13.9745 14.3762 14.3762 14.7468 14.7469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3698 PWs) bands (ev): -32.1440 -32.1440 -32.1371 -32.1371 -13.3950 -13.3950 -13.2950 -13.2950 -12.2063 -12.2063 -11.9889 -11.9889 -11.7794 -11.7794 -11.6884 -11.6884 -6.6465 -6.6465 -6.5890 -6.5890 -5.9025 -5.9025 -5.7994 -5.7994 4.0951 4.0951 4.2442 4.2442 5.0592 5.0592 5.2228 5.2228 5.5104 5.5104 5.8281 5.8281 6.7936 6.7936 7.0535 7.0535 7.3725 7.3725 7.4401 7.4401 7.6123 7.6123 8.0415 8.0415 13.6267 13.6267 13.9484 13.9484 14.1195 14.1195 14.4761 14.4761 14.8290 14.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3698 PWs) bands (ev): -32.1440 -32.1440 -32.1371 -32.1371 -13.3950 -13.3950 -13.2950 -13.2950 -12.2063 -12.2063 -11.9889 -11.9889 -11.7794 -11.7794 -11.6884 -11.6884 -6.6465 -6.6465 -6.5890 -6.5890 -5.9025 -5.9025 -5.7994 -5.7994 4.0951 4.0951 4.2442 4.2442 5.0592 5.0592 5.2228 5.2228 5.5104 5.5104 5.8281 5.8281 6.7936 6.7936 7.0535 7.0535 7.3725 7.3725 7.4401 7.4401 7.6123 7.6123 8.0415 8.0415 13.6267 13.6267 13.9484 13.9484 14.1195 14.1195 14.4761 14.4761 14.8290 14.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3698 PWs) bands (ev): -32.1440 -32.1440 -32.1371 -32.1371 -13.3950 -13.3950 -13.2950 -13.2950 -12.2063 -12.2063 -11.9889 -11.9889 -11.7794 -11.7794 -11.6884 -11.6884 -6.6465 -6.6465 -6.5890 -6.5890 -5.9025 -5.9025 -5.7994 -5.7994 4.0951 4.0951 4.2442 4.2442 5.0592 5.0592 5.2228 5.2228 5.5104 5.5104 5.8281 5.8281 6.7936 6.7936 7.0535 7.0535 7.3725 7.3725 7.4401 7.4401 7.6123 7.6123 8.0415 8.0415 13.6267 13.6267 13.9484 13.9484 14.1195 14.1195 14.4761 14.4761 14.8290 14.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.2857-0.2958 ( 3698 PWs) bands (ev): -32.1440 -32.1440 -32.1371 -32.1371 -13.3960 -13.3960 -13.2955 -13.2955 -12.2101 -12.2101 -11.9850 -11.9850 -11.7827 -11.7827 -11.6853 -11.6853 -6.6466 -6.6466 -6.5901 -6.5901 -5.8904 -5.8904 -5.7921 -5.7921 3.9251 3.9251 4.1457 4.1457 4.9421 4.9421 5.1434 5.1434 5.8873 5.8873 6.0741 6.0741 6.6550 6.6550 7.0046 7.0046 7.3440 7.3440 7.4512 7.4512 7.5827 7.5827 8.0450 8.0450 13.8131 13.8131 14.1109 14.1109 14.5918 14.5918 14.6376 14.6376 14.8200 14.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3720 PWs) bands (ev): -32.1382 -32.1382 -32.1357 -32.1357 -13.4009 -13.4009 -13.3462 -13.3462 -12.1951 -12.1951 -12.0760 -12.0760 -11.7659 -11.7659 -11.7190 -11.7190 -6.5423 -6.5423 -6.5100 -6.5100 -5.8809 -5.8809 -5.8403 -5.8403 4.2657 4.2657 4.2895 4.2895 4.9230 4.9230 4.9870 4.9870 5.5152 5.5152 5.7999 5.7999 6.5317 6.5317 6.7009 6.7009 7.6457 7.6457 7.7092 7.7092 7.8452 7.8452 8.0731 8.0731 13.6621 13.6621 13.7493 13.7493 14.5679 14.5679 14.7114 14.7115 14.8625 14.8625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3715 PWs) bands (ev): -32.1382 -32.1382 -32.1357 -32.1357 -13.4012 -13.4012 -13.3459 -13.3459 -12.1976 -12.1976 -12.0735 -12.0735 -11.7700 -11.7700 -11.7188 -11.7188 -6.5418 -6.5418 -6.5101 -6.5101 -5.8680 -5.8680 -5.8297 -5.8297 4.1024 4.1024 4.2518 4.2518 4.6864 4.6864 4.8458 4.8458 5.7641 5.7641 5.9377 5.9377 6.7767 6.7767 6.8876 6.8876 7.5112 7.5112 7.5818 7.5818 7.8451 7.8451 8.0724 8.0724 13.8816 13.8816 14.0253 14.0253 14.4621 14.4621 14.6933 14.6933 14.9645 14.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1479 ( 3715 PWs) bands (ev): -32.1382 -32.1382 -32.1357 -32.1357 -13.4012 -13.4012 -13.3459 -13.3459 -12.1976 -12.1976 -12.0735 -12.0735 -11.7700 -11.7700 -11.7188 -11.7188 -6.5418 -6.5418 -6.5101 -6.5101 -5.8680 -5.8680 -5.8297 -5.8297 4.1024 4.1024 4.2518 4.2518 4.6864 4.6864 4.8458 4.8458 5.7641 5.7641 5.9377 5.9377 6.7767 6.7767 6.8876 6.8876 7.5112 7.5112 7.5818 7.5818 7.8451 7.8451 8.0724 8.0724 13.8816 13.8816 14.0253 14.0253 14.4621 14.4621 14.6933 14.6933 14.9645 14.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4286-0.2958 ( 3720 PWs) bands (ev): -32.1381 -32.1381 -32.1357 -32.1357 -13.4014 -13.4014 -13.3456 -13.3456 -12.2000 -12.2000 -12.0710 -12.0710 -11.7743 -11.7743 -11.7186 -11.7186 -6.5412 -6.5412 -6.5101 -6.5101 -5.8549 -5.8549 -5.8192 -5.8192 3.9624 3.9624 4.2176 4.2176 4.4821 4.4821 4.7592 4.7592 6.0243 6.0243 6.0984 6.0984 6.8699 6.8699 7.0719 7.0719 7.3531 7.3531 7.4837 7.4837 7.8446 7.8446 8.0722 8.0722 14.1269 14.1269 14.4516 14.4516 14.6053 14.6053 14.6930 14.6930 14.7378 14.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.0915 ev ! total energy = -302.09166415 Ry Harris-Foulkes estimate = -302.09166415 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.19090527 Ry hartree contribution = 60.18811035 Ry xc contribution = -72.82360877 Ry ewald contribution = -219.26526047 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file YClO.save init_run : 2.65s CPU 2.95s WALL ( 1 calls) electrons : 86.33s CPU 89.46s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.46s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 75.29s CPU 77.88s WALL ( 11 calls) sum_band : 10.09s CPU 10.24s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 0.92s CPU 0.95s WALL ( 12 calls) mix_rho : 0.01s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 1380 calls) cegterg : 72.32s CPU 73.45s WALL ( 660 calls) Called by sum_band: sum_band:bec : 2.90s CPU 2.94s WALL ( 660 calls) addusdens : 0.56s CPU 0.58s WALL ( 11 calls) Called by *egterg: h_psi : 39.96s CPU 40.78s WALL ( 3475 calls) s_psi : 3.32s CPU 3.29s WALL ( 3475 calls) g_psi : 0.10s CPU 0.10s WALL ( 2755 calls) cdiaghg : 23.84s CPU 24.16s WALL ( 3415 calls) cegterg:over : 2.47s CPU 2.53s WALL ( 2755 calls) cegterg:upda : 2.14s CPU 2.10s WALL ( 2755 calls) cegterg:last : 0.86s CPU 0.80s WALL ( 718 calls) cdiaghg:chol : 1.48s CPU 1.39s WALL ( 3415 calls) cdiaghg:inve : 0.86s CPU 0.89s WALL ( 3415 calls) cdiaghg:para : 1.50s CPU 1.51s WALL ( 6830 calls) Called by h_psi: h_psi:vloc : 32.53s CPU 33.28s WALL ( 3475 calls) h_psi:vnl : 7.32s CPU 7.38s WALL ( 3475 calls) add_vuspsi : 3.85s CPU 3.94s WALL ( 3475 calls) General routines calbec : 4.36s CPU 4.34s WALL ( 4135 calls) fft : 0.07s CPU 0.08s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 35.40s CPU 36.27s WALL ( 548512 calls) interpolate : 0.03s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 14.47s CPU 14.86s WALL ( 548960 calls) PWSCF : 1m33.78s CPU 1m43.12s WALL This run was terminated on: 17: 7:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=