Program PWSCF v.5.1.1 starts on 3Nov2015 at 5: 9:26 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 34 9 1769 1769 260 Max 35 35 10 1779 1779 268 Sum 1663 1663 467 85101 85101 12679 bravais-lattice index = 14 lattice parameter (alat) = 6.9466 a.u. unit-cell volume = 604.2191 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.946633 celldm(2)= 1.048422 celldm(3)= 1.719260 celldm(4)= 0.005410 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 1.048422 0.000000 ) a(3) = ( 0.000000 0.009302 1.719235 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.953814 -0.005161 ) b(3) = ( 0.000000 0.000000 0.581654 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Na read from file: /home/autes/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. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 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 0.1454135), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2908270), wk = 0.0051020 k( 4) = ( 0.0000000 0.1362592 -0.0007372), wk = 0.0102041 k( 5) = ( 0.0000000 0.1362592 0.1446763), wk = 0.0102041 k( 6) = ( 0.0000000 0.1362592 -0.2915643), wk = 0.0102041 k( 7) = ( 0.0000000 0.1362592 -0.1461508), wk = 0.0102041 k( 8) = ( 0.0000000 0.2725183 -0.0014745), wk = 0.0102041 k( 9) = ( 0.0000000 0.2725183 0.1439390), wk = 0.0102041 k( 10) = ( 0.0000000 0.2725183 -0.2923015), wk = 0.0102041 k( 11) = ( 0.0000000 0.2725183 -0.1468880), wk = 0.0102041 k( 12) = ( 0.0000000 0.4087775 -0.0022117), wk = 0.0102041 k( 13) = ( 0.0000000 0.4087775 0.1432018), wk = 0.0102041 k( 14) = ( 0.0000000 0.4087775 -0.2930388), wk = 0.0102041 k( 15) = ( 0.0000000 0.4087775 -0.1476252), wk = 0.0102041 k( 16) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0102041 k( 17) = ( 0.1428571 -0.0000000 0.1454135), wk = 0.0204082 k( 18) = ( 0.1428571 -0.0000000 -0.2908270), wk = 0.0102041 k( 19) = ( 0.1428571 0.1362592 -0.0007372), wk = 0.0204082 k( 20) = ( 0.1428571 0.1362592 0.1446763), wk = 0.0204082 k( 21) = ( 0.1428571 0.1362592 -0.2915643), wk = 0.0204082 k( 22) = ( 0.1428571 0.1362592 -0.1461508), wk = 0.0204082 k( 23) = ( 0.1428571 0.2725183 -0.0014745), wk = 0.0204082 k( 24) = ( 0.1428571 0.2725183 0.1439390), wk = 0.0204082 k( 25) = ( 0.1428571 0.2725183 -0.2923015), wk = 0.0204082 k( 26) = ( 0.1428571 0.2725183 -0.1468880), wk = 0.0204082 k( 27) = ( 0.1428571 0.4087775 -0.0022117), wk = 0.0204082 k( 28) = ( 0.1428571 0.4087775 0.1432018), wk = 0.0204082 k( 29) = ( 0.1428571 0.4087775 -0.2930388), wk = 0.0204082 k( 30) = ( 0.1428571 0.4087775 -0.1476252), wk = 0.0204082 k( 31) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0102041 k( 32) = ( 0.2857143 -0.0000000 0.1454135), wk = 0.0204082 k( 33) = ( 0.2857143 -0.0000000 -0.2908270), wk = 0.0102041 k( 34) = ( 0.2857143 0.1362592 -0.0007372), wk = 0.0204082 k( 35) = ( 0.2857143 0.1362592 0.1446763), wk = 0.0204082 k( 36) = ( 0.2857143 0.1362592 -0.2915643), wk = 0.0204082 k( 37) = ( 0.2857143 0.1362592 -0.1461508), wk = 0.0204082 k( 38) = ( 0.2857143 0.2725183 -0.0014745), wk = 0.0204082 k( 39) = ( 0.2857143 0.2725183 0.1439390), wk = 0.0204082 k( 40) = ( 0.2857143 0.2725183 -0.2923015), wk = 0.0204082 k( 41) = ( 0.2857143 0.2725183 -0.1468880), wk = 0.0204082 k( 42) = ( 0.2857143 0.4087775 -0.0022117), wk = 0.0204082 k( 43) = ( 0.2857143 0.4087775 0.1432018), wk = 0.0204082 k( 44) = ( 0.2857143 0.4087775 -0.2930388), wk = 0.0204082 k( 45) = ( 0.2857143 0.4087775 -0.1476252), wk = 0.0204082 k( 46) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0102041 k( 47) = ( 0.4285714 -0.0000000 0.1454135), wk = 0.0204082 k( 48) = ( 0.4285714 -0.0000000 -0.2908270), wk = 0.0102041 k( 49) = ( 0.4285714 0.1362592 -0.0007372), wk = 0.0204082 k( 50) = ( 0.4285714 0.1362592 0.1446763), wk = 0.0204082 k( 51) = ( 0.4285714 0.1362592 -0.2915643), wk = 0.0204082 k( 52) = ( 0.4285714 0.1362592 -0.1461508), wk = 0.0204082 k( 53) = ( 0.4285714 0.2725183 -0.0014745), wk = 0.0204082 k( 54) = ( 0.4285714 0.2725183 0.1439390), wk = 0.0204082 k( 55) = ( 0.4285714 0.2725183 -0.2923015), wk = 0.0204082 k( 56) = ( 0.4285714 0.2725183 -0.1468880), wk = 0.0204082 k( 57) = ( 0.4285714 0.4087775 -0.0022117), wk = 0.0204082 k( 58) = ( 0.4285714 0.4087775 0.1432018), wk = 0.0204082 k( 59) = ( 0.4285714 0.4087775 -0.2930388), wk = 0.0204082 k( 60) = ( 0.4285714 0.4087775 -0.1476252), wk = 0.0204082 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 = 0.0102041 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0102041 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0102041 k( 7) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0102041 k( 8) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0102041 k( 9) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0102041 k( 10) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0102041 k( 11) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0102041 k( 12) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0102041 k( 13) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0102041 k( 14) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0102041 k( 15) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0102041 k( 16) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0102041 k( 17) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0204082 k( 18) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0102041 k( 19) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0204082 k( 21) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 22) = ( 0.1428571 0.1428571 -0.2500000), wk = 0.0204082 k( 23) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0204082 k( 24) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0204082 k( 25) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.2857143 -0.2500000), wk = 0.0204082 k( 27) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0204082 k( 28) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0204082 k( 29) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 30) = ( 0.1428571 0.4285714 -0.2500000), wk = 0.0204082 k( 31) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0102041 k( 32) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0204082 k( 33) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0102041 k( 34) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0204082 k( 35) = ( 0.2857143 0.1428571 0.2500000), wk = 0.0204082 k( 36) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0204082 k( 37) = ( 0.2857143 0.1428571 -0.2500000), wk = 0.0204082 k( 38) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0204082 k( 39) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0204082 k( 40) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 41) = ( 0.2857143 0.2857143 -0.2500000), wk = 0.0204082 k( 42) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082 k( 43) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0204082 k( 44) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0204082 k( 45) = ( 0.2857143 0.4285714 -0.2500000), wk = 0.0204082 k( 46) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0102041 k( 47) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0204082 k( 48) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0102041 k( 49) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0204082 k( 50) = ( 0.4285714 0.1428571 0.2500000), wk = 0.0204082 k( 51) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0204082 k( 52) = ( 0.4285714 0.1428571 -0.2500000), wk = 0.0204082 k( 53) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0204082 k( 54) = ( 0.4285714 0.2857143 0.2500000), wk = 0.0204082 k( 55) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0204082 k( 56) = ( 0.4285714 0.2857143 -0.2500000), wk = 0.0204082 k( 57) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082 k( 58) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0204082 k( 59) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 k( 60) = ( 0.4285714 0.4285714 -0.2500000), wk = 0.0204082 Dense grid: 85101 G-vectors FFT dimensions: ( 45, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 456, 56) NL pseudopotentials 0.39 Mb ( 228, 112) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1776) G-vector shells 0.01 Mb ( 1666) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 456, 224) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 0.19 Mb ( 112, 2, 56) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 45.96728, renormalised to 46.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 77.4 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 104.1 secs total energy = -376.73581648 Ry Harris-Foulkes estimate = -378.10431536 Ry estimated scf accuracy < 3.15142042 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-03, avg # of iterations = 2.0 total cpu time spent up to now is 125.3 secs total energy = -377.30426680 Ry Harris-Foulkes estimate = -377.33339864 Ry estimated scf accuracy < 0.12317824 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 4.7 total cpu time spent up to now is 151.1 secs total energy = -377.30162889 Ry Harris-Foulkes estimate = -377.31512096 Ry estimated scf accuracy < 0.04209187 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.15E-05, avg # of iterations = 2.4 total cpu time spent up to now is 171.0 secs total energy = -377.30294614 Ry Harris-Foulkes estimate = -377.30484461 Ry estimated scf accuracy < 0.00523659 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 3.6 total cpu time spent up to now is 194.7 secs total energy = -377.30398448 Ry Harris-Foulkes estimate = -377.30419119 Ry estimated scf accuracy < 0.00112355 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 2.5 total cpu time spent up to now is 215.1 secs total energy = -377.30403839 Ry Harris-Foulkes estimate = -377.30407357 Ry estimated scf accuracy < 0.00018227 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-07, avg # of iterations = 2.0 total cpu time spent up to now is 235.7 secs total energy = -377.30406298 Ry Harris-Foulkes estimate = -377.30409075 Ry estimated scf accuracy < 0.00008006 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.0 total cpu time spent up to now is 255.4 secs total energy = -377.30407536 Ry Harris-Foulkes estimate = -377.30407546 Ry estimated scf accuracy < 0.00000156 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 280.9 secs total energy = -377.30407587 Ry Harris-Foulkes estimate = -377.30407581 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 300.8 secs total energy = -377.30407588 Ry Harris-Foulkes estimate = -377.30407593 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 322.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10685 PWs) bands (ev): -46.3839 -46.3839 -46.0678 -46.0678 -45.7001 -45.7001 -39.8141 -39.8141 -39.7314 -39.7314 -39.6172 -39.6172 -18.7089 -18.7089 -18.5134 -18.5134 -18.3897 -18.3897 -18.1730 -18.1730 -18.0579 -18.0579 -17.8153 -17.8153 -17.7487 -17.7487 -17.6462 -17.6462 -17.5706 -17.5706 -6.9017 -6.9017 -6.4079 -6.4079 2.3365 2.3365 3.2746 3.2746 3.7762 3.7762 4.0937 4.0937 4.5797 4.5797 4.6740 4.6740 5.0443 5.0443 8.5810 8.5810 8.7119 8.7119 12.9321 12.9321 13.3585 13.3585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0375 0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1454 ( 10654 PWs) bands (ev): -46.3838 -46.3838 -46.0679 -46.0679 -45.7000 -45.7000 -39.8141 -39.8141 -39.7314 -39.7314 -39.6172 -39.6172 -18.7087 -18.7087 -18.5107 -18.5103 -18.3906 -18.3891 -18.1750 -18.1683 -18.0607 -18.0567 -17.8172 -17.8151 -17.7499 -17.7490 -17.6454 -17.6440 -17.5752 -17.5746 -6.8347 -6.8344 -6.4810 -6.4807 2.5260 2.5262 3.3273 3.3273 3.7102 3.7105 3.8545 3.8548 4.0961 4.0961 4.6688 4.6688 5.8099 5.8099 7.6578 7.6580 9.8413 9.8415 12.8476 12.8501 13.2901 13.2924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.2908 ( 10668 PWs) bands (ev): -46.3837 -46.3837 -46.0681 -46.0681 -45.6999 -45.6999 -39.8142 -39.8142 -39.7314 -39.7314 -39.6172 -39.6172 -18.7085 -18.7085 -18.5075 -18.5075 -18.3901 -18.3901 -18.1704 -18.1704 -18.0594 -18.0594 -17.8170 -17.8170 -17.7501 -17.7501 -17.6432 -17.6432 -17.5793 -17.5793 -6.7022 -6.7022 -6.6190 -6.6190 2.9701 2.9701 3.1660 3.1660 3.4080 3.4080 3.6200 3.6200 4.0984 4.0984 4.6638 4.6638 6.6398 6.6398 6.8436 6.8436 11.1754 11.1754 11.4591 11.4591 13.3326 13.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363-0.0007 ( 10689 PWs) bands (ev): -46.3837 -46.3837 -46.0678 -46.0678 -45.7000 -45.7000 -39.8136 -39.8136 -39.7316 -39.7316 -39.6173 -39.6173 -18.7083 -18.7082 -18.5163 -18.5153 -18.3932 -18.3907 -18.1765 -18.1735 -18.0593 -18.0569 -17.8169 -17.8158 -17.7498 -17.7493 -17.6471 -17.6465 -17.5705 -17.5703 -6.9111 -6.9111 -6.4310 -6.4310 2.4776 2.4777 2.9126 2.9127 3.7761 3.7766 4.1487 4.1487 4.6243 4.6243 4.7198 4.7198 5.7074 5.7074 8.0245 8.0254 8.9723 8.9726 12.9008 12.9008 13.2148 13.2154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363 0.1447 ( 10675 PWs) bands (ev): -46.3836 -46.3836 -46.0679 -46.0679 -45.6999 -45.6999 -39.8136 -39.8136 -39.7315 -39.7315 -39.6173 -39.6173 -18.7081 -18.7080 -18.5137 -18.5122 -18.3927 -18.3917 -18.1755 -18.1718 -18.0598 -18.0582 -17.8186 -17.8155 -17.7510 -17.7496 -17.6464 -17.6443 -17.5750 -17.5742 -6.8461 -6.8458 -6.5019 -6.5015 2.6299 2.6305 2.9664 2.9667 3.6882 3.6887 4.1483 4.1486 4.1632 4.1633 4.7176 4.7176 6.1924 6.1924 7.7068 7.7072 9.4209 9.4214 13.0531 13.0563 13.0634 13.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363-0.2916 ( 10671 PWs) bands (ev): -46.3835 -46.3835 -46.0681 -46.0681 -45.6998 -45.6998 -39.8136 -39.8136 -39.7315 -39.7315 -39.6173 -39.6173 -18.7079 -18.7077 -18.5103 -18.5092 -18.3936 -18.3912 -18.1737 -18.1708 -18.0608 -18.0587 -17.8183 -17.8175 -17.7513 -17.7507 -17.6442 -17.6435 -17.5793 -17.5792 -6.7174 -6.7174 -6.6352 -6.6352 2.8781 2.8797 3.0103 3.0114 3.5381 3.5386 3.7896 3.7903 4.1508 4.1508 4.7132 4.7132 6.8134 6.8135 7.0530 7.0536 10.7889 10.7896 11.6314 11.6321 13.1613 13.1621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363-0.1462 ( 10674 PWs) bands (ev): -46.3836 -46.3836 -46.0679 -46.0679 -45.6999 -45.6999 -39.8136 -39.8136 -39.7316 -39.7316 -39.6173 -39.6173 -18.7081 -18.7079 -18.5129 -18.5124 -18.3941 -18.3901 -18.1783 -18.1688 -18.0620 -18.0559 -17.8178 -17.8166 -17.7505 -17.7502 -17.6457 -17.6449 -17.5753 -17.5748 -6.8457 -6.8454 -6.5017 -6.5013 2.6365 2.6366 2.9511 2.9513 3.6898 3.6901 4.1500 4.1502 4.1624 4.1624 4.7151 4.7151 6.2155 6.2156 7.4875 7.4884 10.0224 10.0225 12.4912 12.4930 12.9979 12.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725-0.0015 ( 10657 PWs) bands (ev): -46.3832 -46.3832 -46.0677 -46.0677 -45.6998 -45.6998 -39.8123 -39.8123 -39.7318 -39.7318 -39.6176 -39.6176 -18.7068 -18.7066 -18.5220 -18.5208 -18.3983 -18.3953 -18.1812 -18.1777 -18.0598 -18.0570 -17.8195 -17.8181 -17.7516 -17.7510 -17.6485 -17.6477 -17.5702 -17.5699 -6.9325 -6.9325 -6.4821 -6.4820 2.4346 2.4347 2.8742 2.8744 3.7810 3.7819 4.2791 4.2791 4.7247 4.7248 4.8285 4.8285 6.8494 6.8497 7.0945 7.0953 9.6473 9.6479 12.0372 12.0372 12.4403 12.4409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725 0.1439 ( 10666 PWs) bands (ev): -46.3831 -46.3831 -46.0679 -46.0679 -45.6997 -45.6997 -39.8123 -39.8123 -39.7318 -39.7318 -39.6177 -39.6177 -18.7065 -18.7064 -18.5193 -18.5176 -18.3980 -18.3964 -18.1794 -18.1763 -18.0601 -18.0589 -17.8211 -17.8176 -17.7528 -17.7514 -17.6478 -17.6455 -17.5748 -17.5739 -6.8714 -6.8711 -6.5481 -6.5476 2.5355 2.5355 2.9435 2.9440 3.6741 3.6745 4.2758 4.2759 4.4318 4.4319 4.8308 4.8308 7.0600 7.0601 7.2762 7.2769 9.7302 9.7312 12.2554 12.2554 12.3620 12.3626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725-0.2923 ( 10671 PWs) bands (ev): -46.3831 -46.3831 -46.0680 -46.0680 -45.6996 -45.6996 -39.8123 -39.8123 -39.7318 -39.7318 -39.6177 -39.6177 -18.7063 -18.7062 -18.5156 -18.5144 -18.3989 -18.3960 -18.1779 -18.1746 -18.0618 -18.0593 -17.8205 -17.8195 -17.7532 -17.7525 -17.6457 -17.6448 -17.5793 -17.5791 -6.7515 -6.7515 -6.6715 -6.6715 2.7211 2.7224 2.8880 2.8887 3.7417 3.7420 4.0259 4.0264 4.2748 4.2749 4.8302 4.8302 7.1915 7.1917 7.3844 7.3849 10.6106 10.6107 11.6410 11.6417 12.6093 12.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725-0.1469 ( 10667 PWs) bands (ev): -46.3831 -46.3831 -46.0679 -46.0679 -45.6997 -45.6997 -39.8123 -39.8123 -39.7319 -39.7319 -39.6177 -39.6177 -18.7066 -18.7063 -18.5184 -18.5177 -18.3992 -18.3949 -18.1827 -18.1728 -18.0627 -18.0562 -17.8201 -17.8189 -17.7522 -17.7521 -17.6470 -17.6463 -17.5751 -17.5747 -6.8710 -6.8706 -6.5478 -6.5474 2.5351 2.5355 2.9358 2.9362 3.6741 3.6748 4.2780 4.2780 4.4311 4.4314 4.8278 4.8278 7.0109 7.0113 7.2138 7.2144 10.2691 10.2692 12.0297 12.0307 12.1861 12.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088-0.0022 ( 10672 PWs) bands (ev): -46.3829 -46.3829 -46.0677 -46.0677 -45.6996 -45.6996 -39.8112 -39.8112 -39.7321 -39.7321 -39.6179 -39.6179 -18.7055 -18.7054 -18.5263 -18.5258 -18.4012 -18.3999 -18.1837 -18.1822 -18.0592 -18.0580 -17.8213 -17.8207 -17.7528 -17.7525 -17.6493 -17.6489 -17.5698 -17.5697 -6.9499 -6.9499 -6.5224 -6.5224 2.1853 2.1854 3.3186 3.3190 3.7844 3.7855 4.3913 4.3913 4.8086 4.8087 4.9226 4.9226 6.0678 6.0684 8.2301 8.2301 10.3852 10.3857 11.3706 11.3708 11.4493 11.4493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4088 0.1432 ( 10663 PWs) bands (ev): -46.3828 -46.3828 -46.0679 -46.0679 -45.6996 -45.6996 -39.8112 -39.8112 -39.7321 -39.7321 -39.6179 -39.6179 -18.7052 -18.7052 -18.5234 -18.5223 -18.4010 -18.4009 -18.1838 -18.1788 -18.0612 -18.0585 -17.8228 -17.8199 -17.7540 -17.7530 -17.6486 -17.6467 -17.5747 -17.5739 -6.8918 -6.8914 -6.5846 -6.5841 2.3226 2.3228 3.2925 3.2935 3.6131 3.6133 4.3858 4.3858 4.5669 4.5669 4.9274 4.9275 6.5926 6.5929 8.0417 8.0420 10.5317 10.5328 11.6252 11.6255 11.6671 11.6671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4088-0.2930 ( 10653 PWs) bands (ev): -46.3827 -46.3827 -46.0680 -46.0680 -45.6995 -45.6995 -39.8112 -39.8112 -39.7321 -39.7321 -39.6179 -39.6179 -18.7051 -18.7050 -18.5197 -18.5192 -18.4019 -18.4006 -18.1802 -18.1788 -18.0616 -18.0605 -17.8221 -17.8216 -17.7545 -17.7542 -17.6465 -17.6461 -17.5792 -17.5791 -6.7789 -6.7789 -6.7004 -6.7004 2.6162 2.6166 2.8746 2.8747 3.8921 3.8922 4.1646 4.1648 4.3815 4.3815 4.9311 4.9311 7.3677 7.3683 7.5312 7.5315 11.1267 11.1273 11.8149 11.8150 12.1275 12.1277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4088-0.1476 ( 10659 PWs) bands (ev): -46.3828 -46.3828 -46.0679 -46.0679 -45.6996 -45.6996 -39.8112 -39.8112 -39.7321 -39.7321 -39.6179 -39.6179 -18.7053 -18.7051 -18.5227 -18.5227 -18.4022 -18.3996 -18.1852 -18.1773 -18.0623 -18.0574 -17.8224 -17.8205 -17.7537 -17.7533 -17.6483 -17.6471 -17.5748 -17.5743 -6.8916 -6.8912 -6.5845 -6.5840 2.3215 2.3218 3.2894 3.2906 3.6132 3.6144 4.3867 4.3867 4.5665 4.5666 4.9262 4.9262 6.5626 6.5631 8.0568 8.0571 10.7705 10.7710 11.5363 11.5364 11.6407 11.6407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 10671 PWs) bands (ev): -46.3733 -46.3733 -46.0782 -46.0782 -45.6996 -45.6996 -39.8141 -39.8141 -39.7313 -39.7313 -39.6174 -39.6174 -18.7384 -18.7181 -18.5347 -18.4819 -18.4253 -18.4034 -18.1696 -18.1386 -18.0535 -18.0331 -17.8339 -17.8099 -17.7661 -17.7407 -17.6568 -17.6483 -17.5724 -17.5652 -6.8352 -6.8350 -6.3900 -6.3885 2.4676 2.4688 3.3376 3.3380 3.7029 3.7044 3.7964 3.7969 4.0262 4.0269 4.5347 4.5348 5.8012 5.8013 8.7454 8.7471 8.9296 8.9306 12.6962 12.6976 12.8945 12.8962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0000 0.1454 ( 10663 PWs) bands (ev): -46.3732 -46.3732 -46.0783 -46.0783 -45.6996 -45.6996 -39.8142 -39.8142 -39.7313 -39.7313 -39.6174 -39.6174 -18.7369 -18.7174 -18.5321 -18.4809 -18.4257 -18.4025 -18.1699 -18.1393 -18.0519 -18.0323 -17.8367 -17.8101 -17.7659 -17.7458 -17.6554 -17.6477 -17.5737 -17.5675 -6.7737 -6.7733 -6.4555 -6.4543 2.5958 2.5966 3.3870 3.3873 3.4858 3.4864 3.7373 3.7376 3.9399 3.9407 4.5648 4.5652 6.1833 6.1837 7.8895 7.8901 9.9155 9.9158 12.2570 12.2586 12.9065 12.9074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0000-0.2908 ( 10664 PWs) bands (ev): -46.3732 -46.3732 -46.0785 -46.0785 -45.6995 -45.6995 -39.8142 -39.8142 -39.7313 -39.7313 -39.6174 -39.6174 -18.7354 -18.7168 -18.5296 -18.4798 -18.4262 -18.4015 -18.1700 -18.1402 -18.0501 -18.0315 -17.8393 -17.8103 -17.7655 -17.7510 -17.6545 -17.6468 -17.5748 -17.5698 -6.6505 -6.6490 -6.5827 -6.5824 2.8995 2.8999 3.0421 3.0434 3.4631 3.4634 3.6518 3.6520 3.9970 3.9984 4.5250 4.5255 6.8515 6.8522 7.1346 7.1350 11.0349 11.0360 11.2014 11.2018 13.0587 13.0599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363-0.0007 ( 10664 PWs) bands (ev): -46.3731 -46.3731 -46.0782 -46.0782 -45.6995 -45.6995 -39.8136 -39.8136 -39.7314 -39.7314 -39.6175 -39.6175 -18.7379 -18.7176 -18.5363 -18.4849 -18.4275 -18.4060 -18.1716 -18.1400 -18.0541 -18.0331 -17.8347 -17.8112 -17.7669 -17.7412 -17.6575 -17.6488 -17.5724 -17.5651 -6.8464 -6.8461 -6.4135 -6.4120 2.6021 2.6033 2.9612 2.9617 3.7723 3.7733 3.8897 3.8912 4.2558 4.2570 4.5814 4.5818 6.1962 6.1963 8.1604 8.1615 9.0550 9.0554 12.4705 12.4709 12.7668 12.7684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363 0.1447 ( 10665 PWs) bands (ev): -46.3731 -46.3731 -46.0783 -46.0783 -45.6995 -45.6995 -39.8136 -39.8136 -39.7314 -39.7314 -39.6175 -39.6175 -18.7365 -18.7169 -18.5338 -18.4838 -18.4280 -18.4052 -18.1717 -18.1408 -18.0525 -18.0325 -17.8374 -17.8111 -17.7669 -17.7463 -17.6562 -17.6481 -17.5736 -17.5673 -6.7867 -6.7863 -6.4769 -6.4757 2.6982 2.6991 2.9911 2.9920 3.7136 3.7148 3.8357 3.8372 4.0736 4.0754 4.6136 4.6142 6.4944 6.4947 7.8116 7.8123 9.5639 9.5644 11.9242 11.9250 12.5238 12.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363-0.2916 ( 10658 PWs) bands (ev): -46.3730 -46.3730 -46.0784 -46.0784 -45.6994 -45.6994 -39.8136 -39.8136 -39.7314 -39.7314 -39.6175 -39.6175 -18.7350 -18.7162 -18.5311 -18.4824 -18.4284 -18.4042 -18.1719 -18.1416 -18.0509 -18.0316 -17.8398 -17.8115 -17.7663 -17.7517 -17.6553 -17.6472 -17.5750 -17.5699 -6.6671 -6.6657 -6.5999 -6.5996 2.8739 2.8747 2.9675 2.9683 3.5644 3.5657 3.7256 3.7265 4.0840 4.0851 4.5848 4.5856 6.9751 6.9757 7.2471 7.2477 10.8247 10.8255 11.1272 11.1281 12.4524 12.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363-0.1462 ( 10669 PWs) bands (ev): -46.3731 -46.3731 -46.0783 -46.0783 -45.6995 -45.6995 -39.8136 -39.8136 -39.7314 -39.7314 -39.6175 -39.6175 -18.7364 -18.7169 -18.5335 -18.4835 -18.4280 -18.4050 -18.1719 -18.1406 -18.0526 -18.0322 -17.8373 -17.8115 -17.7667 -17.7464 -17.6561 -17.6482 -17.5740 -17.5678 -6.7862 -6.7857 -6.4769 -6.4757 2.7042 2.7051 2.9809 2.9811 3.7055 3.7064 3.8351 3.8364 4.0743 4.0759 4.6197 4.6203 6.4939 6.4942 7.6690 7.6700 9.9335 9.9337 12.2047 12.2062 12.6049 12.6052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725-0.0015 ( 10665 PWs) bands (ev): -46.3727 -46.3727 -46.0781 -46.0781 -45.6993 -45.6993 -39.8124 -39.8124 -39.7318 -39.7318 -39.6177 -39.6177 -18.7369 -18.7163 -18.5402 -18.4917 -18.4322 -18.4116 -18.1760 -18.1434 -18.0552 -18.0330 -17.8368 -17.8143 -17.7685 -17.7424 -17.6590 -17.6499 -17.5723 -17.5649 -6.8715 -6.8712 -6.4655 -6.4641 2.5350 2.5355 2.9864 2.9879 3.8113 3.8117 4.0822 4.0837 4.5213 4.5237 4.6892 4.6905 7.0250 7.0255 7.2269 7.2275 9.1153 9.1160 12.1855 12.1863 12.3360 12.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725 0.1439 ( 10669 PWs) bands (ev): -46.3726 -46.3726 -46.0783 -46.0783 -45.6993 -45.6993 -39.8124 -39.8124 -39.7317 -39.7317 -39.6177 -39.6177 -18.7354 -18.7157 -18.5376 -18.4904 -18.4327 -18.4109 -18.1761 -18.1441 -18.0538 -18.0326 -17.8391 -17.8139 -17.7688 -17.7474 -17.6577 -17.6490 -17.5737 -17.5673 -6.8156 -6.8152 -6.5246 -6.5234 2.6300 2.6307 3.0117 3.0129 3.7275 3.7298 4.0568 4.0591 4.3172 4.3202 4.7358 4.7367 7.1339 7.1344 7.3538 7.3543 9.4329 9.4341 11.5541 11.5543 12.2536 12.2545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725-0.2923 ( 10668 PWs) bands (ev): -46.3726 -46.3726 -46.0784 -46.0784 -45.6992 -45.6992 -39.8124 -39.8124 -39.7317 -39.7317 -39.6177 -39.6177 -18.7339 -18.7151 -18.5346 -18.4886 -18.4332 -18.4100 -18.1761 -18.1448 -18.0523 -18.0319 -17.8410 -17.8143 -17.7682 -17.7530 -17.6569 -17.6481 -17.5754 -17.5702 -6.7045 -6.7031 -6.6383 -6.6379 2.8114 2.8127 2.9287 2.9293 3.7652 3.7667 3.8447 3.8469 4.2619 4.2646 4.7268 4.7279 7.2091 7.2096 7.3826 7.3832 10.5339 10.5343 10.9077 10.9085 12.1475 12.1487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725-0.1469 ( 10656 PWs) bands (ev): -46.3726 -46.3726 -46.0783 -46.0783 -45.6993 -45.6993 -39.8124 -39.8124 -39.7318 -39.7318 -39.6177 -39.6177 -18.7353 -18.7157 -18.5372 -18.4900 -18.4327 -18.4107 -18.1762 -18.1439 -18.0538 -18.0323 -17.8390 -17.8145 -17.7685 -17.7476 -17.6576 -17.6492 -17.5742 -17.5679 -6.8150 -6.8145 -6.5246 -6.5234 2.6296 2.6298 3.0059 3.0071 3.7257 3.7272 4.0531 4.0555 4.3152 4.3179 4.7429 4.7438 7.1163 7.1173 7.2604 7.2609 9.6734 9.6741 12.0912 12.0923 12.4964 12.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088-0.0022 ( 10674 PWs) bands (ev): -46.3724 -46.3724 -46.0781 -46.0781 -45.6992 -45.6992 -39.8114 -39.8114 -39.7320 -39.7320 -39.6178 -39.6178 -18.7360 -18.7154 -18.5434 -18.4974 -18.4357 -18.4159 -18.1795 -18.1462 -18.0560 -18.0329 -17.8386 -17.8169 -17.7697 -17.7432 -17.6600 -17.6507 -17.5722 -17.5648 -6.8919 -6.8916 -6.5066 -6.5051 2.3238 2.3242 3.3971 3.3991 3.8503 3.8509 4.2353 4.2365 4.6717 4.6764 4.7819 4.7851 6.2539 6.2547 8.0435 8.0436 9.0080 9.0092 11.5833 11.5835 12.6039 12.6042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088 0.1432 ( 10664 PWs) bands (ev): -46.3723 -46.3723 -46.0782 -46.0782 -45.6991 -45.6991 -39.8114 -39.8114 -39.7320 -39.7320 -39.6178 -39.6178 -18.7346 -18.7148 -18.5406 -18.4958 -18.4362 -18.4153 -18.1795 -18.1468 -18.0547 -18.0326 -17.8405 -17.8164 -17.7701 -17.7483 -17.6588 -17.6498 -17.5739 -17.5675 -6.8387 -6.8382 -6.5623 -6.5611 2.4589 2.4596 3.3754 3.3768 3.6628 3.6649 4.2073 4.2100 4.4706 4.4744 4.8461 4.8472 6.6668 6.6674 7.8634 7.8637 9.3628 9.3641 11.5047 11.5051 12.5065 12.5069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088-0.2930 ( 10654 PWs) bands (ev): -46.3722 -46.3722 -46.0783 -46.0783 -45.6991 -45.6991 -39.8114 -39.8114 -39.7320 -39.7320 -39.6178 -39.6178 -18.7331 -18.7141 -18.5376 -18.4939 -18.4367 -18.4146 -18.1795 -18.1475 -18.0534 -18.0321 -17.8422 -17.8167 -17.7696 -17.7540 -17.6581 -17.6488 -17.5757 -17.5704 -6.7345 -6.7330 -6.6688 -6.6684 2.7497 2.7506 2.9866 2.9868 3.8923 3.8933 3.9451 3.9506 4.3962 4.4000 4.8505 4.8517 7.2279 7.2284 7.4483 7.4485 10.3721 10.3732 10.7094 10.7097 12.4096 12.4110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088-0.1476 ( 10665 PWs) bands (ev): -46.3723 -46.3723 -46.0782 -46.0782 -45.6991 -45.6991 -39.8114 -39.8114 -39.7320 -39.7320 -39.6178 -39.6178 -18.7346 -18.7148 -18.5404 -18.4956 -18.4363 -18.4152 -18.1796 -18.1467 -18.0547 -18.0325 -17.8405 -17.8167 -17.7700 -17.7484 -17.6587 -17.6499 -17.5741 -17.5677 -6.8384 -6.8379 -6.5623 -6.5611 2.4576 2.4581 3.3719 3.3737 3.6645 3.6663 4.2051 4.2078 4.4701 4.4739 4.8488 4.8500 6.6460 6.6468 7.8459 7.8462 9.4177 9.4189 11.8392 11.8395 12.4595 12.4599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0000-0.0000 ( 10684 PWs) bands (ev): -46.3463 -46.3463 -46.1049 -46.1049 -45.6986 -45.6986 -39.8141 -39.8141 -39.7311 -39.7311 -39.6178 -39.6178 -18.7608 -18.7346 -18.5797 -18.5172 -18.4468 -18.4224 -18.1545 -18.1381 -17.9976 -17.9644 -17.8560 -17.8116 -17.7884 -17.7481 -17.6739 -17.6615 -17.5684 -17.5607 -6.6757 -6.6752 -6.3545 -6.3525 2.7591 2.7620 3.1430 3.1432 3.3436 3.3439 3.5054 3.5063 3.8292 3.8295 4.3483 4.3492 6.7441 6.7444 9.0145 9.0156 9.1878 9.1883 11.4335 11.4342 12.0840 12.0854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0000 0.1454 ( 10656 PWs) bands (ev): -46.3463 -46.3463 -46.1050 -46.1050 -45.6986 -45.6986 -39.8142 -39.8142 -39.7310 -39.7310 -39.6178 -39.6178 -18.7584 -18.7330 -18.5777 -18.5171 -18.4468 -18.4216 -18.1558 -18.1391 -17.9964 -17.9633 -17.8599 -17.8117 -17.7892 -17.7554 -17.6727 -17.6629 -17.5658 -17.5590 -6.6322 -6.6317 -6.3974 -6.3959 2.6178 2.6196 2.9580 2.9581 3.5365 3.5372 3.6512 3.6526 3.7877 3.7879 4.4600 4.4603 6.9165 6.9168 8.3539 8.3543 9.6875 9.6878 10.9488 10.9490 12.3966 12.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0000-0.2908 ( 10666 PWs) bands (ev): -46.3462 -46.3462 -46.1051 -46.1051 -45.6986 -45.6986 -39.8142 -39.8142 -39.7310 -39.7310 -39.6178 -39.6178 -18.7560 -18.7314 -18.5758 -18.5169 -18.4468 -18.4209 -18.1571 -18.1401 -17.9953 -17.9621 -17.8637 -17.8121 -17.7894 -17.7626 -17.6720 -17.6642 -17.5634 -17.5572 -6.5572 -6.5553 -6.4723 -6.4719 2.5546 2.5558 2.7803 2.7804 3.5969 3.5975 3.7243 3.7246 3.9587 3.9607 4.4647 4.4647 7.3347 7.3358 7.7176 7.7177 10.1536 10.1545 10.3295 10.3300 12.7172 12.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363-0.0007 ( 10660 PWs) bands (ev): -46.3462 -46.3462 -46.1049 -46.1049 -45.6985 -45.6985 -39.8137 -39.8137 -39.7312 -39.7312 -39.6177 -39.6177 -18.7607 -18.7345 -18.5805 -18.5180 -18.4505 -18.4258 -18.1564 -18.1395 -17.9982 -17.9646 -17.8566 -17.8130 -17.7889 -17.7481 -17.6747 -17.6619 -17.5686 -17.5608 -6.6914 -6.6909 -6.3787 -6.3766 2.8321 2.8346 3.0562 3.0569 3.4104 3.4111 3.7140 3.7152 3.8661 3.8668 4.4071 4.4079 6.9253 6.9257 8.5004 8.5027 8.8864 8.8886 11.3079 11.3084 12.2655 12.2667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363 0.1447 ( 10656 PWs) bands (ev): -46.3461 -46.3461 -46.1049 -46.1049 -45.6985 -45.6985 -39.8137 -39.8137 -39.7312 -39.7312 -39.6177 -39.6177 -18.7584 -18.7329 -18.5787 -18.5179 -18.4505 -18.4250 -18.1577 -18.1405 -17.9971 -17.9634 -17.8604 -17.8127 -17.7898 -17.7556 -17.6736 -17.6633 -17.5659 -17.5590 -6.6496 -6.6491 -6.4201 -6.4186 2.7150 2.7168 2.9512 2.9516 3.6083 3.6094 3.7093 3.7143 3.8524 3.8568 4.5114 4.5118 7.0897 7.0898 8.0258 8.0268 9.4774 9.4779 10.4952 10.4954 12.2390 12.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363-0.2916 ( 10667 PWs) bands (ev): -46.3461 -46.3461 -46.1050 -46.1050 -45.6985 -45.6985 -39.8137 -39.8137 -39.7311 -39.7311 -39.6178 -39.6177 -18.7560 -18.7313 -18.5766 -18.5178 -18.4502 -18.4241 -18.1591 -18.1416 -17.9960 -17.9622 -17.8640 -17.8133 -17.7899 -17.7630 -17.6729 -17.6646 -17.5637 -17.5576 -6.5772 -6.5753 -6.4921 -6.4917 2.6506 2.6518 2.8455 2.8456 3.6157 3.6164 3.7112 3.7125 4.0508 4.0530 4.5288 4.5292 7.3304 7.3312 7.6333 7.6336 9.8362 9.8368 10.3712 10.3713 12.3192 12.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363-0.1462 ( 10661 PWs) bands (ev): -46.3461 -46.3461 -46.1049 -46.1049 -45.6985 -45.6985 -39.8137 -39.8137 -39.7312 -39.7312 -39.6178 -39.6178 -18.7583 -18.7329 -18.5785 -18.5178 -18.4503 -18.4248 -18.1577 -18.1405 -17.9971 -17.9634 -17.8603 -17.8132 -17.7897 -17.7555 -17.6735 -17.6633 -17.5663 -17.5594 -6.6488 -6.6483 -6.4204 -6.4189 2.7263 2.7280 2.9329 2.9331 3.5898 3.5911 3.7296 3.7346 3.8441 3.8492 4.5195 4.5199 7.0208 7.0212 8.0479 8.0489 9.3857 9.3863 11.1759 11.1760 12.2158 12.2171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725-0.0015 ( 10653 PWs) bands (ev): -46.3458 -46.3458 -46.1048 -46.1048 -45.6983 -45.6983 -39.8127 -39.8127 -39.7315 -39.7315 -39.6177 -39.6177 -18.7606 -18.7343 -18.5826 -18.5199 -18.4586 -18.4333 -18.1608 -18.1426 -17.9997 -17.9650 -17.8581 -17.8162 -17.7900 -17.7481 -17.6764 -17.6627 -17.5689 -17.5611 -6.7265 -6.7260 -6.4322 -6.4302 2.7819 2.7831 3.2527 3.2564 3.6849 3.6864 3.9327 3.9347 3.9987 4.0001 4.5440 4.5445 7.2678 7.2684 7.5306 7.5320 8.2083 8.2096 11.1008 11.1012 12.4184 12.4191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725 0.1439 ( 10666 PWs) bands (ev): -46.3458 -46.3458 -46.1048 -46.1048 -45.6983 -45.6983 -39.8127 -39.8127 -39.7315 -39.7315 -39.6177 -39.6177 -18.7583 -18.7328 -18.5807 -18.5199 -18.4585 -18.4324 -18.1621 -18.1437 -17.9985 -17.9638 -17.8615 -17.8154 -17.7912 -17.7560 -17.6754 -17.6640 -17.5664 -17.5594 -6.6878 -6.6873 -6.4706 -6.4691 2.8303 2.8320 3.1210 3.1229 3.7617 3.7634 3.8048 3.8069 4.0431 4.0468 4.6410 4.6413 7.1463 7.1468 7.4280 7.4284 8.9098 8.9108 10.4392 10.4396 12.4354 12.4358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725-0.2923 ( 10666 PWs) bands (ev): -46.3457 -46.3457 -46.1049 -46.1049 -45.6983 -45.6983 -39.8127 -39.8127 -39.7315 -39.7315 -39.6177 -39.6177 -18.7559 -18.7312 -18.5786 -18.5197 -18.4578 -18.4313 -18.1635 -18.1448 -17.9974 -17.9627 -17.8646 -17.8161 -17.7910 -17.7639 -17.6748 -17.6653 -17.5645 -17.5583 -6.6218 -6.6198 -6.5362 -6.5358 2.9137 2.9149 3.0022 3.0027 3.6715 3.6738 3.7098 3.7109 4.2258 4.2275 4.6794 4.6797 7.0680 7.0683 7.3284 7.3287 9.7142 9.7154 10.3539 10.3543 12.0734 12.0737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725-0.1469 ( 10655 PWs) bands (ev): -46.3458 -46.3458 -46.1048 -46.1048 -45.6983 -45.6983 -39.8126 -39.8126 -39.7315 -39.7315 -39.6177 -39.6177 -18.7582 -18.7327 -18.5804 -18.5197 -18.4581 -18.4321 -18.1621 -18.1437 -17.9986 -17.9639 -17.8614 -17.8161 -17.7910 -17.7559 -17.6753 -17.6641 -17.5669 -17.5600 -6.6868 -6.6863 -6.4709 -6.4695 2.8414 2.8418 3.0965 3.0990 3.7452 3.7469 3.8227 3.8255 4.0364 4.0407 4.6520 4.6523 7.1658 7.1660 7.3262 7.3269 8.8613 8.8623 11.2647 11.2648 12.4070 12.4073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088-0.0022 ( 10652 PWs) bands (ev): -46.3456 -46.3456 -46.1047 -46.1047 -45.6982 -45.6982 -39.8118 -39.8118 -39.7318 -39.7318 -39.6176 -39.6176 -18.7605 -18.7342 -18.5843 -18.5216 -18.4650 -18.4392 -18.1642 -18.1452 -18.0009 -17.9653 -17.8595 -17.8188 -17.7907 -17.7482 -17.6777 -17.6633 -17.5691 -17.5613 -6.7546 -6.7541 -6.4743 -6.4723 2.7194 2.7204 3.5413 3.5462 3.9656 3.9704 4.0137 4.0185 4.1935 4.1956 4.6606 4.6611 6.7095 6.7101 7.4984 7.4988 7.6725 7.6730 10.9547 10.9554 12.4960 12.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088 0.1432 ( 10675 PWs) bands (ev): -46.3455 -46.3455 -46.1047 -46.1047 -45.6982 -45.6982 -39.8118 -39.8118 -39.7318 -39.7318 -39.6176 -39.6176 -18.7582 -18.7327 -18.5824 -18.5215 -18.4645 -18.4381 -18.1656 -18.1463 -17.9997 -17.9642 -17.8625 -17.8180 -17.7921 -17.7562 -17.6767 -17.6646 -17.5670 -17.5600 -6.7180 -6.7174 -6.5106 -6.5091 2.8419 2.8434 3.4797 3.4829 3.7691 3.7716 3.9326 3.9335 4.2360 4.2376 4.7601 4.7603 6.5838 6.5844 7.3072 7.3075 8.4603 8.4614 11.0103 11.0110 12.2144 12.2145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088-0.2930 ( 10671 PWs) bands (ev): -46.3455 -46.3455 -46.1048 -46.1048 -45.6982 -45.6982 -39.8118 -39.8118 -39.7318 -39.7318 -39.6176 -39.6176 -18.7560 -18.7312 -18.5803 -18.5213 -18.4636 -18.4370 -18.1670 -18.1474 -17.9986 -17.9631 -17.8652 -17.8183 -17.7919 -17.7646 -17.6762 -17.6659 -17.5651 -17.5589 -6.6571 -6.6552 -6.5713 -6.5708 3.1142 3.1161 3.2532 3.2536 3.6137 3.6160 3.7935 3.7943 4.3591 4.3599 4.8118 4.8119 6.6418 6.6420 7.0086 7.0087 9.7941 9.7951 10.3018 10.3023 12.3266 12.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088-0.1476 ( 10669 PWs) bands (ev): -46.3455 -46.3455 -46.1047 -46.1047 -45.6982 -45.6982 -39.8118 -39.8118 -39.7318 -39.7318 -39.6176 -39.6176 -18.7582 -18.7326 -18.5822 -18.5214 -18.4644 -18.4380 -18.1656 -18.1463 -17.9997 -17.9642 -17.8624 -17.8183 -17.7921 -17.7561 -17.6767 -17.6647 -17.5672 -17.5602 -6.7175 -6.7170 -6.5107 -6.5093 2.8435 2.8443 3.4626 3.4661 3.7808 3.7835 3.9300 3.9305 4.2339 4.2358 4.7652 4.7654 6.5891 6.5901 7.2748 7.2751 8.4430 8.4440 11.4776 11.4780 12.2348 12.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0000-0.0000 ( 10684 PWs) bands (ev): -46.3193 -46.3193 -46.1318 -46.1318 -45.6978 -45.6978 -39.8142 -39.8142 -39.7309 -39.7309 -39.6181 -39.6181 -18.7366 -18.7063 -18.6645 -18.6248 -18.4244 -18.4190 -18.1571 -18.1531 -17.9316 -17.9068 -17.8577 -17.8188 -17.8029 -17.7735 -17.6831 -17.6770 -17.5627 -17.5597 -6.5264 -6.5259 -6.3426 -6.3414 2.6186 2.6196 2.8533 2.8535 3.4807 3.4817 3.6873 3.6876 3.8070 3.8073 3.9832 3.9845 7.7139 7.7142 8.6547 8.6550 9.4826 9.4829 10.2532 10.2536 12.2128 12.2140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0000 0.1454 ( 10678 PWs) bands (ev): -46.3193 -46.3192 -46.1318 -46.1318 -45.6978 -45.6978 -39.8142 -39.8142 -39.7308 -39.7308 -39.6181 -39.6181 -18.7341 -18.7047 -18.6622 -18.6235 -18.4257 -18.4188 -18.1574 -18.1531 -17.9351 -17.9110 -17.8569 -17.8186 -17.8047 -17.7784 -17.6834 -17.6787 -17.5587 -17.5558 -6.5123 -6.5121 -6.3523 -6.3516 2.4673 2.4688 2.5743 2.5749 3.6991 3.6997 3.7939 3.7942 3.8478 3.8491 4.2507 4.2516 7.7939 7.7943 8.7088 8.7091 9.0505 9.0509 9.7874 9.7878 12.4057 12.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0000-0.2908 ( 10674 PWs) bands (ev): -46.3192 -46.3192 -46.1318 -46.1318 -45.6978 -45.6978 -39.8142 -39.8142 -39.7308 -39.7308 -39.6181 -39.6181 -18.7316 -18.7032 -18.6596 -18.6222 -18.4259 -18.4198 -18.1576 -18.1531 -17.9377 -17.9166 -17.8561 -17.8179 -17.8060 -17.7835 -17.6836 -17.6802 -17.5548 -17.5522 -6.4967 -6.4959 -6.3639 -6.3638 2.3211 2.3221 2.4331 2.4335 3.7223 3.7229 3.7730 3.7734 4.1135 4.1145 4.4891 4.4893 8.0293 8.0302 8.3980 8.3984 9.0113 9.0116 9.2457 9.2463 12.3449 12.3453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363-0.0007 ( 10683 PWs) bands (ev): -46.3192 -46.3191 -46.1317 -46.1317 -45.6977 -45.6977 -39.8138 -39.8138 -39.7310 -39.7310 -39.6180 -39.6180 -18.7369 -18.7067 -18.6652 -18.6255 -18.4276 -18.4219 -18.1595 -18.1549 -17.9325 -17.9078 -17.8576 -17.8194 -17.8032 -17.7733 -17.6840 -17.6775 -17.5630 -17.5598 -6.5473 -6.5468 -6.3661 -6.3649 2.7143 2.7156 2.9630 2.9636 3.5826 3.5836 3.7156 3.7172 3.8375 3.8379 4.0678 4.0692 7.6052 7.6061 8.2677 8.2688 9.1299 9.1308 10.0431 10.0435 12.2682 12.2694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363 0.1447 ( 10671 PWs) bands (ev): -46.3191 -46.3191 -46.1317 -46.1317 -45.6977 -45.6977 -39.8138 -39.8138 -39.7310 -39.7310 -39.6180 -39.6180 -18.7345 -18.7051 -18.6629 -18.6243 -18.4285 -18.4222 -18.1597 -18.1549 -17.9353 -17.9120 -17.8568 -17.8187 -17.8053 -17.7787 -17.6843 -17.6793 -17.5589 -17.5559 -6.5342 -6.5339 -6.3754 -6.3748 2.5917 2.5933 2.7048 2.7055 3.7013 3.7015 3.7828 3.7837 3.9591 3.9611 4.3196 4.3205 7.7336 7.7341 8.1842 8.1851 9.0591 9.0595 9.4164 9.4170 12.5529 12.5535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363-0.2916 ( 10659 PWs) bands (ev): -46.3191 -46.3191 -46.1317 -46.1317 -45.6977 -45.6977 -39.8138 -39.8138 -39.7309 -39.7309 -39.6180 -39.6180 -18.7320 -18.7036 -18.6602 -18.6230 -18.4288 -18.4225 -18.1600 -18.1549 -17.9384 -17.9171 -17.8560 -17.8181 -17.8068 -17.7838 -17.6845 -17.6808 -17.5553 -17.5525 -6.5191 -6.5183 -6.3866 -6.3865 2.4633 2.4644 2.5676 2.5681 3.7147 3.7156 3.7723 3.7728 4.1794 4.1810 4.5469 4.5472 7.7590 7.7597 8.0244 8.0248 8.9654 8.9660 9.3486 9.3487 12.7954 12.7970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1363-0.1462 ( 10660 PWs) bands (ev): -46.3191 -46.3191 -46.1317 -46.1317 -45.6977 -45.6977 -39.8138 -39.8138 -39.7310 -39.7310 -39.6180 -39.6180 -18.7344 -18.7050 -18.6627 -18.6242 -18.4289 -18.4212 -18.1597 -18.1549 -17.9363 -17.9115 -17.8568 -17.8193 -17.8054 -17.7782 -17.6842 -17.6792 -17.5592 -17.5563 -6.5336 -6.5334 -6.3755 -6.3748 2.5936 2.5949 2.6971 2.6975 3.6923 3.6928 3.7815 3.7827 3.9597 3.9615 4.3304 4.3314 7.5842 7.5851 8.1451 8.1461 9.0919 9.0923 9.9088 9.9089 12.4422 12.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725-0.0015 ( 10676 PWs) bands (ev): -46.3189 -46.3189 -46.1315 -46.1315 -45.6975 -45.6975 -39.8129 -39.8129 -39.7314 -39.7314 -39.6177 -39.6177 -18.7377 -18.7075 -18.6666 -18.6271 -18.4345 -18.4286 -18.1644 -18.1592 -17.9345 -17.9105 -17.8573 -17.8208 -17.8039 -17.7730 -17.6857 -17.6787 -17.5636 -17.5603 -6.5938 -6.5933 -6.4181 -6.4170 2.9650 2.9669 3.2615 3.2631 3.7547 3.7563 3.8413 3.8468 3.9211 3.9253 4.2642 4.2655 7.1312 7.1329 7.5104 7.5110 8.4609 8.4619 9.6658 9.6665 12.4912 12.4921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725 0.1439 ( 10665 PWs) bands (ev): -46.3189 -46.3189 -46.1315 -46.1315 -45.6975 -45.6975 -39.8129 -39.8129 -39.7313 -39.7313 -39.6177 -39.6177 -18.7354 -18.7060 -18.6644 -18.6260 -18.4350 -18.4287 -18.1646 -18.1592 -17.9370 -17.9141 -17.8565 -17.8195 -17.8066 -17.7789 -17.6861 -17.6805 -17.5596 -17.5566 -6.5822 -6.5819 -6.4268 -6.4262 2.9155 2.9173 3.0618 3.0622 3.6958 3.6965 3.8252 3.8259 4.1602 4.1618 4.4864 4.4871 6.9329 6.9340 7.3282 7.3284 8.9959 8.9963 9.6263 9.6269 12.3274 12.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725-0.2923 ( 10662 PWs) bands (ev): -46.3189 -46.3189 -46.1315 -46.1315 -45.6975 -45.6975 -39.8129 -39.8129 -39.7313 -39.7313 -39.6177 -39.6177 -18.7329 -18.7046 -18.6618 -18.6247 -18.4350 -18.4286 -18.1649 -18.1592 -17.9399 -17.9186 -17.8558 -17.8187 -17.8085 -17.7845 -17.6864 -17.6822 -17.5563 -17.5534 -6.5687 -6.5679 -6.4370 -6.4368 2.8472 2.8487 2.9389 2.9397 3.6957 3.6965 3.7778 3.7783 4.3267 4.3281 4.6843 4.6846 6.7630 6.7637 7.1493 7.1494 9.5082 9.5091 9.9012 9.9016 12.0796 12.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2725-0.1469 ( 10655 PWs) bands (ev): -46.3189 -46.3189 -46.1315 -46.1315 -45.6975 -45.6975 -39.8129 -39.8129 -39.7314 -39.7314 -39.6177 -39.6177 -18.7352 -18.7059 -18.6641 -18.6259 -18.4355 -18.4275 -18.1646 -18.1592 -17.9383 -17.9135 -17.8565 -17.8204 -17.8066 -17.7782 -17.6860 -17.6804 -17.5600 -17.5570 -6.5815 -6.5812 -6.4268 -6.4262 2.9229 2.9239 3.0492 3.0498 3.6816 3.6821 3.8176 3.8185 4.1614 4.1625 4.5018 4.5027 6.9152 6.9163 7.2671 7.2674 8.9923 8.9928 9.9976 9.9978 12.3410 12.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088-0.0022 ( 10682 PWs) bands (ev): -46.3187 -46.3187 -46.1314 -46.1314 -45.6974 -45.6974 -39.8122 -39.8122 -39.7317 -39.7317 -39.6175 -39.6175 -18.7384 -18.7082 -18.6678 -18.6284 -18.4398 -18.4340 -18.1680 -18.1629 -17.9362 -17.9129 -17.8570 -17.8219 -17.8042 -17.7728 -17.6870 -17.6795 -17.5639 -17.5608 -6.6307 -6.6303 -6.4592 -6.4580 3.2505 3.2528 3.5312 3.5343 3.7997 3.8018 3.9292 3.9322 4.1533 4.1552 4.4392 4.4399 6.4981 6.4991 7.0185 7.0187 7.9592 7.9600 9.3357 9.3365 13.1813 13.1816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088 0.1432 ( 10674 PWs) bands (ev): -46.3187 -46.3187 -46.1314 -46.1314 -45.6974 -45.6974 -39.8122 -39.8122 -39.7317 -39.7317 -39.6175 -39.6175 -18.7361 -18.7067 -18.6656 -18.6273 -18.4402 -18.4335 -18.1682 -18.1629 -17.9389 -17.9159 -17.8563 -17.8205 -17.8075 -17.7788 -17.6874 -17.6814 -17.5603 -17.5574 -6.6199 -6.6197 -6.4673 -6.4667 3.2876 3.2902 3.4613 3.4623 3.6379 3.6397 3.8677 3.8680 4.3419 4.3424 4.6354 4.6358 6.1223 6.1231 6.6777 6.6779 8.8370 8.8379 9.9307 9.9315 12.3791 12.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088-0.2930 ( 10673 PWs) bands (ev): -46.3187 -46.3187 -46.1314 -46.1314 -45.6974 -45.6974 -39.8122 -39.8122 -39.7317 -39.7317 -39.6175 -39.6175 -18.7337 -18.7054 -18.6632 -18.6261 -18.4397 -18.4335 -18.1685 -18.1628 -17.9412 -17.9202 -17.8556 -17.8191 -17.8097 -17.7851 -17.6878 -17.6831 -17.5570 -17.5543 -6.6079 -6.6072 -6.4768 -6.4766 3.2913 3.2935 3.3886 3.3893 3.6537 3.6544 3.7561 3.7570 4.4524 4.4530 4.8066 4.8068 5.8995 5.9000 6.4025 6.4026 10.0811 10.0817 10.5669 10.5675 11.6134 11.6140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4088-0.1476 ( 10678 PWs) bands (ev): -46.3187 -46.3187 -46.1314 -46.1314 -45.6974 -45.6974 -39.8122 -39.8122 -39.7317 -39.7317 -39.6175 -39.6175 -18.7360 -18.7067 -18.6655 -18.6273 -18.4404 -18.4329 -18.1682 -18.1628 -17.9394 -17.9156 -17.8563 -17.8209 -17.8074 -17.7785 -17.6874 -17.6814 -17.5605 -17.5576 -6.6196 -6.6194 -6.4673 -6.4667 3.3106 3.3126 3.4327 3.4349 3.6342 3.6355 3.8600 3.8604 4.3421 4.3425 4.6433 4.6436 6.1264 6.1271 6.6694 6.6695 8.8275 8.8283 10.0332 10.0338 12.4984 12.4989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.0002 ev ! total energy = -377.30407590 Ry Harris-Foulkes estimate = -377.30407590 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -283.27126172 Ry hartree contribution = 154.39232181 Ry xc contribution = -67.55833792 Ry ewald contribution = -180.86679400 Ry smearing contrib. (-TS) = -0.00000407 Ry convergence has been achieved in 11 iterations Writing output data file Na3Li3N2.save init_run : 10.53s CPU 32.72s WALL ( 1 calls) electrons : 238.76s CPU 245.93s WALL ( 1 calls) Called by init_run: wfcinit : 8.86s CPU 12.35s WALL ( 1 calls) potinit : 0.58s CPU 3.27s WALL ( 1 calls) Called by electrons: c_bands : 204.94s CPU 208.96s WALL ( 11 calls) sum_band : 32.19s CPU 33.10s WALL ( 11 calls) v_of_rho : 0.35s CPU 1.83s WALL ( 12 calls) v_h : 0.01s CPU 0.13s WALL ( 12 calls) v_xc : 0.33s CPU 0.82s WALL ( 12 calls) newd : 0.95s CPU 2.04s WALL ( 12 calls) mix_rho : 0.41s CPU 1.65s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.78s WALL ( 1380 calls) cegterg : 198.44s CPU 202.25s WALL ( 660 calls) Called by sum_band: sum_band:bec : 0.85s CPU 1.11s WALL ( 660 calls) addusdens : 0.41s CPU 0.41s WALL ( 11 calls) Called by *egterg: h_psi : 128.53s CPU 131.39s WALL ( 2522 calls) s_psi : 7.43s CPU 7.60s WALL ( 2522 calls) g_psi : 0.31s CPU 0.31s WALL ( 1802 calls) cdiaghg : 31.53s CPU 32.19s WALL ( 2462 calls) cegterg:over : 14.71s CPU 14.32s WALL ( 1802 calls) cegterg:upda : 4.05s CPU 4.79s WALL ( 1802 calls) cegterg:last : 2.32s CPU 2.55s WALL ( 660 calls) Called by h_psi: h_psi:vloc : 108.99s CPU 110.60s WALL ( 2522 calls) h_psi:vnl : 19.16s CPU 20.25s WALL ( 2522 calls) add_vuspsi : 5.74s CPU 6.62s WALL ( 2522 calls) General routines calbec : 18.54s CPU 18.49s WALL ( 3182 calls) fft : 0.69s CPU 2.40s WALL ( 224 calls) fftw : 127.55s CPU 128.86s WALL ( 428448 calls) Parallel routines fft_scatter : 80.33s CPU 80.34s WALL ( 428672 calls) PWSCF : 4m26.28s CPU 6m 1.03s WALL This run was terminated on: 5:15:23 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=