Program PWSCF v.5.1.1 starts on 3Nov2015 at 5:43: 1 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 48 48 13 2521 2521 368 Max 49 49 14 2529 2529 375 Sum 2345 2345 651 121213 121213 17855 bravais-lattice index = 14 lattice parameter (alat) = 8.4847 a.u. unit-cell volume = 861.5047 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 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)= 8.484717 celldm(2)= 1.000000 celldm(3)= 1.421629 celldm(4)= 0.015436 celldm(5)= 0.015436 celldm(6)= 0.123705 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.123705 0.992319 0.000000 ) a(3) = ( 0.021945 0.019379 1.421328 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.124662 -0.013740 ) b(2) = ( 0.000000 1.007740 -0.013740 ) b(3) = ( 0.000000 0.000000 0.703568 ) 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) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1758919), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3517838), wk = 0.0069444 k( 4) = ( 0.0000000 0.1679567 -0.0022900), wk = 0.0138889 k( 5) = ( 0.0000000 0.1679567 0.1736019), wk = 0.0138889 k( 6) = ( 0.0000000 0.1679567 -0.3540737), wk = 0.0138889 k( 7) = ( 0.0000000 0.1679567 -0.1781818), wk = 0.0138889 k( 8) = ( 0.0000000 0.3359135 -0.0045799), wk = 0.0138889 k( 9) = ( 0.0000000 0.3359135 0.1713120), wk = 0.0138889 k( 10) = ( 0.0000000 0.3359135 -0.3563637), wk = 0.0138889 k( 11) = ( 0.0000000 0.3359135 -0.1804718), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5038702 0.0068699), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5038702 0.1827618), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5038702 -0.3449139), wk = 0.0069444 k( 15) = ( 0.1666667 -0.0207770 -0.0022900), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0207770 0.1736019), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0207770 -0.3540737), wk = 0.0138889 k( 18) = ( 0.1666667 -0.0207770 -0.1781818), wk = 0.0138889 k( 19) = ( 0.1666667 0.1471797 -0.0045799), wk = 0.0138889 k( 20) = ( 0.1666667 0.1471797 0.1713120), wk = 0.0138889 k( 21) = ( 0.1666667 0.1471797 -0.3563637), wk = 0.0138889 k( 22) = ( 0.1666667 0.1471797 -0.1804718), wk = 0.0138889 k( 23) = ( 0.1666667 0.3151364 -0.0068699), wk = 0.0138889 k( 24) = ( 0.1666667 0.3151364 0.1690220), wk = 0.0138889 k( 25) = ( 0.1666667 0.3151364 -0.3586537), wk = 0.0138889 k( 26) = ( 0.1666667 0.3151364 -0.1827618), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5246472 0.0045799), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5246472 0.1804718), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5246472 -0.3472038), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5246472 -0.1713120), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3566905 0.0022900), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3566905 0.1781818), wk = 0.0138889 k( 33) = ( 0.1666667 -0.3566905 -0.3494938), wk = 0.0138889 k( 34) = ( 0.1666667 -0.3566905 -0.1736019), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1887337 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1887337 0.1758919), wk = 0.0138889 k( 37) = ( 0.1666667 -0.1887337 -0.3517838), wk = 0.0138889 k( 38) = ( 0.1666667 -0.1887337 -0.1758919), wk = 0.0138889 k( 39) = ( 0.3333333 -0.0415540 -0.0045799), wk = 0.0138889 k( 40) = ( 0.3333333 -0.0415540 0.1713120), wk = 0.0138889 k( 41) = ( 0.3333333 -0.0415540 -0.3563637), wk = 0.0138889 k( 42) = ( 0.3333333 -0.0415540 -0.1804718), wk = 0.0138889 k( 43) = ( 0.3333333 0.1264027 -0.0068699), wk = 0.0138889 k( 44) = ( 0.3333333 0.1264027 0.1690220), wk = 0.0138889 k( 45) = ( 0.3333333 0.1264027 -0.3586537), wk = 0.0138889 k( 46) = ( 0.3333333 0.1264027 -0.1827618), wk = 0.0138889 k( 47) = ( 0.3333333 0.2943594 -0.0091599), wk = 0.0138889 k( 48) = ( 0.3333333 0.2943594 0.1667320), wk = 0.0138889 k( 49) = ( 0.3333333 0.2943594 -0.3609436), wk = 0.0138889 k( 50) = ( 0.3333333 0.2943594 -0.1850517), wk = 0.0138889 k( 51) = ( 0.3333333 -0.5454242 0.0022900), wk = 0.0138889 k( 52) = ( 0.3333333 -0.5454242 0.1781818), wk = 0.0138889 k( 53) = ( 0.3333333 -0.5454242 -0.3494938), wk = 0.0138889 k( 54) = ( 0.3333333 -0.5454242 -0.1736019), wk = 0.0138889 k( 55) = ( 0.3333333 -0.3774675 0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.3774675 0.1758919), wk = 0.0138889 k( 57) = ( 0.3333333 -0.3774675 -0.3517838), wk = 0.0138889 k( 58) = ( 0.3333333 -0.3774675 -0.1758919), wk = 0.0138889 k( 59) = ( 0.3333333 -0.2095107 -0.0022900), wk = 0.0138889 k( 60) = ( 0.3333333 -0.2095107 0.1736019), wk = 0.0138889 k( 61) = ( 0.3333333 -0.2095107 -0.3540737), wk = 0.0138889 k( 62) = ( 0.3333333 -0.2095107 -0.1781818), wk = 0.0138889 k( 63) = ( -0.5000000 0.0623310 0.0068699), wk = 0.0069444 k( 64) = ( -0.5000000 0.0623310 0.1827618), wk = 0.0138889 k( 65) = ( -0.5000000 0.0623310 -0.3449139), wk = 0.0069444 k( 66) = ( -0.5000000 0.2302878 0.0045799), wk = 0.0138889 k( 67) = ( -0.5000000 0.2302878 0.1804718), wk = 0.0138889 k( 68) = ( -0.5000000 0.2302878 -0.3472038), wk = 0.0138889 k( 69) = ( -0.5000000 0.2302878 -0.1713120), wk = 0.0138889 k( 70) = ( -0.5000000 0.3982445 0.0022900), wk = 0.0138889 k( 71) = ( -0.5000000 0.3982445 0.1781818), wk = 0.0138889 k( 72) = ( -0.5000000 0.3982445 -0.3494938), wk = 0.0138889 k( 73) = ( -0.5000000 0.3982445 -0.1736019), wk = 0.0138889 k( 74) = ( -0.5000000 -0.4415391 0.0137398), wk = 0.0069444 k( 75) = ( -0.5000000 -0.4415391 0.1896317), wk = 0.0138889 k( 76) = ( -0.5000000 -0.4415391 -0.3380440), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 15) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0138889 k( 18) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0138889 k( 19) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 21) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 23) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0138889 k( 33) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 37) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 38) = ( 0.1666667 -0.1666667 -0.2500000), wk = 0.0138889 k( 39) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0138889 k( 40) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0138889 k( 42) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 47) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 49) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 50) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0138889 k( 53) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 57) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0138889 k( 59) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 60) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0138889 k( 61) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 62) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0138889 k( 63) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 64) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 65) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 66) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 67) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0138889 k( 68) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 69) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 71) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0138889 k( 72) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 73) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0138889 k( 74) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 75) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 76) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 121213 G-vectors FFT dimensions: ( 60, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 666, 70) NL pseudopotentials 0.57 Mb ( 333, 112) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2525) G-vector shells 0.02 Mb ( 2450) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.85 Mb ( 666, 280) Each subspace H/S matrix 1.20 Mb ( 280, 280) Each matrix 0.24 Mb ( 112, 2, 70) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 57.96392, renormalised to 58.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 51.4 secs per-process dynamical memory: 81.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 106.3 secs total energy = -541.63415878 Ry Harris-Foulkes estimate = -542.60422919 Ry estimated scf accuracy < 2.20326632 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 2.1 total cpu time spent up to now is 151.9 secs total energy = -542.10693792 Ry Harris-Foulkes estimate = -542.25433407 Ry estimated scf accuracy < 0.50049175 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-04, avg # of iterations = 2.3 total cpu time spent up to now is 197.4 secs total energy = -542.15527885 Ry Harris-Foulkes estimate = -542.17139348 Ry estimated scf accuracy < 0.03762325 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.49E-05, avg # of iterations = 4.3 total cpu time spent up to now is 254.0 secs total energy = -542.15797571 Ry Harris-Foulkes estimate = -542.15979750 Ry estimated scf accuracy < 0.00406815 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 3.3 total cpu time spent up to now is 305.0 secs total energy = -542.15873568 Ry Harris-Foulkes estimate = -542.15903643 Ry estimated scf accuracy < 0.00097760 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 2.0 total cpu time spent up to now is 349.1 secs total energy = -542.15885291 Ry Harris-Foulkes estimate = -542.15888701 Ry estimated scf accuracy < 0.00010131 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.9 total cpu time spent up to now is 390.9 secs total energy = -542.15886012 Ry Harris-Foulkes estimate = -542.15886254 Ry estimated scf accuracy < 0.00001404 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 2.9 total cpu time spent up to now is 439.2 secs total energy = -542.15886208 Ry Harris-Foulkes estimate = -542.15886209 Ry estimated scf accuracy < 0.00000373 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-09, avg # of iterations = 2.2 total cpu time spent up to now is 483.7 secs total energy = -542.15886251 Ry Harris-Foulkes estimate = -542.15886282 Ry estimated scf accuracy < 0.00000085 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.2 total cpu time spent up to now is 527.8 secs total energy = -542.15886266 Ry Harris-Foulkes estimate = -542.15886267 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 589.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15195 PWs) bands (ev): -48.9583 -48.9583 -48.9568 -48.9568 -48.1745 -48.1745 -48.1508 -48.1508 -47.8926 -47.8926 -42.4706 -42.4706 -21.0326 -21.0326 -21.0272 -21.0272 -20.8708 -20.8708 -20.8642 -20.8642 -20.8320 -20.8320 -20.8200 -20.8200 -20.2752 -20.2752 -20.1973 -20.1973 -20.0937 -20.0937 -20.0416 -20.0416 -20.0168 -20.0168 -19.9954 -19.9954 -19.9492 -19.9492 -19.7895 -19.7895 -19.7549 -19.7549 -7.3141 -7.3141 -7.0607 -7.0607 2.1227 2.1227 3.1857 3.1857 3.2041 3.2041 3.4232 3.4232 3.7935 3.7935 3.8589 3.8589 3.8893 3.8893 5.5563 5.5563 8.7491 8.7491 9.0225 9.0225 9.6432 9.6432 9.6957 9.6957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.8547 0.8547 0.3872 0.3872 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 0.1759 ( 15217 PWs) bands (ev): -48.9581 -48.9581 -48.9571 -48.9571 -48.1745 -48.1745 -48.1508 -48.1508 -47.8927 -47.8927 -42.4706 -42.4706 -21.0321 -21.0315 -21.0282 -21.0276 -20.8700 -20.8694 -20.8656 -20.8646 -20.8308 -20.8299 -20.8221 -20.8217 -20.2751 -20.2749 -20.1963 -20.1961 -20.0932 -20.0927 -20.0388 -20.0381 -20.0168 -20.0168 -19.9958 -19.9954 -19.9521 -19.9520 -19.7914 -19.7912 -19.7557 -19.7555 -7.2764 -7.2764 -7.0955 -7.0955 2.1224 2.1225 2.7863 2.7864 3.2568 3.2575 3.3242 3.3249 3.7287 3.7336 3.7615 3.7663 4.6509 4.6511 5.7020 5.7022 8.6265 8.6269 9.0794 9.0799 9.4595 9.4601 9.6321 9.6334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3518 ( 15202 PWs) bands (ev): -48.9576 -48.9576 -48.9576 -48.9576 -48.1745 -48.1745 -48.1508 -48.1508 -47.8927 -47.8927 -42.4706 -42.4706 -21.0304 -21.0304 -21.0293 -21.0293 -20.8679 -20.8679 -20.8667 -20.8667 -20.8267 -20.8267 -20.8258 -20.8258 -20.2748 -20.2748 -20.1951 -20.1951 -20.0923 -20.0923 -20.0349 -20.0349 -20.0168 -20.0168 -19.9958 -19.9958 -19.9552 -19.9552 -19.7931 -19.7931 -19.7562 -19.7562 -7.2014 -7.2014 -7.1676 -7.1676 2.1913 2.1913 2.4160 2.4160 3.3735 3.3735 3.4105 3.4105 3.6144 3.6144 3.6370 3.6370 5.4697 5.4697 5.5456 5.5456 8.6250 8.6250 9.1741 9.1741 9.3230 9.3230 9.4041 9.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680-0.0023 ( 15220 PWs) bands (ev): -48.9582 -48.9582 -48.9569 -48.9569 -48.1739 -48.1739 -48.1514 -48.1514 -47.8927 -47.8927 -42.4706 -42.4706 -21.0339 -21.0314 -21.0279 -21.0274 -20.8726 -20.8694 -20.8658 -20.8646 -20.8333 -20.8308 -20.8213 -20.8207 -20.2705 -20.2697 -20.1988 -20.1983 -20.0915 -20.0902 -20.0437 -20.0399 -20.0175 -20.0165 -20.0018 -20.0010 -19.9498 -19.9488 -19.7908 -19.7883 -19.7563 -19.7547 -7.2800 -7.2800 -7.0597 -7.0595 2.2394 2.2397 2.7045 2.7047 2.8896 2.8902 3.2870 3.2872 3.7749 3.7770 3.8248 3.8270 4.5505 4.5507 6.0187 6.0190 8.4720 8.4737 8.9550 8.9559 9.5026 9.5040 9.7413 9.7434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9863 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680 0.1736 ( 15229 PWs) bands (ev): -48.9580 -48.9580 -48.9570 -48.9570 -48.1739 -48.1739 -48.1514 -48.1514 -47.8927 -47.8927 -42.4706 -42.4706 -21.0330 -21.0307 -21.0286 -21.0281 -20.8716 -20.8682 -20.8670 -20.8653 -20.8325 -20.8295 -20.8225 -20.8219 -20.2701 -20.2696 -20.1979 -20.1976 -20.0903 -20.0898 -20.0405 -20.0377 -20.0174 -20.0166 -20.0018 -20.0012 -19.9530 -19.9506 -19.7925 -19.7896 -19.7572 -19.7553 -7.2482 -7.2481 -7.0879 -7.0877 2.0880 2.0884 2.4694 2.4695 3.1138 3.1143 3.3371 3.3373 3.7325 3.7329 3.8186 3.8190 4.9312 4.9313 6.0655 6.0660 8.2396 8.2407 8.9205 8.9210 9.2400 9.2411 9.7437 9.7469 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680-0.3541 ( 15204 PWs) bands (ev): -48.9576 -48.9576 -48.9575 -48.9575 -48.1739 -48.1739 -48.1514 -48.1514 -47.8927 -47.8927 -42.4706 -42.4706 -21.0319 -21.0301 -21.0294 -21.0290 -20.8698 -20.8687 -20.8673 -20.8661 -20.8287 -20.8269 -20.8261 -20.8250 -20.2697 -20.2695 -20.1970 -20.1967 -20.0895 -20.0892 -20.0363 -20.0350 -20.0175 -20.0164 -20.0019 -20.0013 -19.9573 -19.9527 -19.7946 -19.7912 -19.7578 -19.7557 -7.1816 -7.1815 -7.1509 -7.1508 2.0316 2.0322 2.2495 2.2496 3.4030 3.4046 3.4372 3.4407 3.5653 3.5677 3.6571 3.6577 5.6271 5.6278 5.8216 5.8220 8.4857 8.4862 8.6822 8.6831 9.0640 9.0674 9.3189 9.3208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680-0.1782 ( 15198 PWs) bands (ev): -48.9579 -48.9579 -48.9571 -48.9571 -48.1739 -48.1739 -48.1514 -48.1514 -47.8927 -47.8927 -42.4706 -42.4706 -21.0332 -21.0309 -21.0286 -21.0278 -20.8715 -20.8693 -20.8664 -20.8649 -20.8308 -20.8295 -20.8237 -20.8227 -20.2702 -20.2696 -20.1979 -20.1974 -20.0905 -20.0896 -20.0401 -20.0374 -20.0176 -20.0164 -20.0019 -20.0011 -19.9535 -19.9507 -19.7928 -19.7899 -19.7571 -19.7551 -7.2454 -7.2454 -7.0908 -7.0907 2.1139 2.1143 2.4755 2.4756 3.0777 3.0781 3.3423 3.3427 3.6976 3.6982 3.8206 3.8213 4.9245 4.9247 6.1116 6.1117 8.4487 8.4498 8.8095 8.8103 9.2128 9.2133 9.5711 9.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3359-0.0046 ( 15211 PWs) bands (ev): -48.9578 -48.9578 -48.9569 -48.9569 -48.1727 -48.1727 -48.1528 -48.1528 -47.8929 -47.8929 -42.4706 -42.4706 -21.0341 -21.0313 -21.0289 -21.0284 -20.8736 -20.8701 -20.8677 -20.8661 -20.8332 -20.8304 -20.8237 -20.8229 -20.2587 -20.2577 -20.2031 -20.2025 -20.0846 -20.0828 -20.0437 -20.0399 -20.0228 -20.0193 -20.0133 -20.0106 -19.9498 -19.9489 -19.7910 -19.7885 -19.7574 -19.7557 -7.1992 -7.1991 -7.0691 -7.0689 2.1394 2.1397 2.3566 2.3578 2.5765 2.5777 3.4066 3.4073 3.4941 3.4944 3.7662 3.7667 5.4944 5.4947 6.8977 6.8980 7.5701 7.5710 8.7083 8.7089 9.0049 9.0063 9.4110 9.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3359 0.1713 ( 15200 PWs) bands (ev): -48.9577 -48.9577 -48.9570 -48.9570 -48.1727 -48.1727 -48.1528 -48.1528 -47.8929 -47.8929 -42.4706 -42.4706 -21.0336 -21.0304 -21.0296 -21.0290 -20.8730 -20.8695 -20.8681 -20.8667 -20.8329 -20.8294 -20.8244 -20.8233 -20.2584 -20.2576 -20.2026 -20.2022 -20.0834 -20.0821 -20.0409 -20.0383 -20.0227 -20.0193 -20.0131 -20.0105 -19.9526 -19.9508 -19.7923 -19.7894 -19.7581 -19.7564 -7.1807 -7.1807 -7.0825 -7.0823 1.8698 1.8706 2.0841 2.0846 3.0603 3.0606 3.4488 3.4491 3.6494 3.6500 3.7781 3.7788 5.5573 5.5575 6.6856 6.6863 7.5403 7.5410 8.5720 8.5728 9.0604 9.0614 9.3167 9.3187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3359-0.3564 ( 15205 PWs) bands (ev): -48.9575 -48.9575 -48.9572 -48.9572 -48.1727 -48.1727 -48.1528 -48.1528 -47.8929 -47.8929 -42.4706 -42.4706 -21.0328 -21.0309 -21.0298 -21.0290 -20.8721 -20.8702 -20.8682 -20.8667 -20.8300 -20.8284 -20.8265 -20.8252 -20.2580 -20.2576 -20.2021 -20.2017 -20.0820 -20.0816 -20.0376 -20.0360 -20.0228 -20.0192 -20.0131 -20.0101 -19.9567 -19.9525 -19.7941 -19.7906 -19.7588 -19.7567 -7.1402 -7.1402 -7.1181 -7.1179 1.7513 1.7521 1.8909 1.8913 3.4530 3.4537 3.5139 3.5163 3.6479 3.6509 3.7225 3.7237 5.8876 5.8886 6.1815 6.1823 7.8888 7.8893 8.2485 8.2504 9.0517 9.0535 9.2156 9.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3359-0.1805 ( 15222 PWs) bands (ev): -48.9576 -48.9576 -48.9571 -48.9571 -48.1727 -48.1727 -48.1528 -48.1528 -47.8929 -47.8929 -42.4706 -42.4706 -21.0334 -21.0315 -21.0293 -21.0283 -20.8728 -20.8705 -20.8677 -20.8662 -20.8305 -20.8297 -20.8258 -20.8241 -20.2583 -20.2577 -20.2026 -20.2021 -20.0831 -20.0823 -20.0406 -20.0379 -20.0229 -20.0193 -20.0134 -20.0103 -19.9535 -19.9504 -19.7927 -19.7896 -19.7581 -19.7560 -7.1759 -7.1758 -7.0875 -7.0873 1.9447 1.9453 2.0202 2.0204 3.0500 3.0502 3.4557 3.4561 3.6127 3.6131 3.7816 3.7818 5.5527 5.5529 6.7595 6.7597 7.5868 7.5872 8.5112 8.5126 8.9462 8.9470 9.4212 9.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5039 0.0069 ( 15212 PWs) bands (ev): -48.9575 -48.9575 -48.9570 -48.9570 -48.1720 -48.1720 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0329 -21.0329 -21.0290 -21.0290 -20.8726 -20.8726 -20.8674 -20.8674 -20.8314 -20.8314 -20.8247 -20.8247 -20.2507 -20.2507 -20.2064 -20.2064 -20.0787 -20.0787 -20.0411 -20.0411 -20.0289 -20.0289 -20.0135 -20.0135 -19.9494 -19.9494 -19.7898 -19.7898 -19.7570 -19.7570 -7.1312 -7.1312 -7.1007 -7.1007 1.9337 1.9337 2.1484 2.1484 2.9359 2.9359 3.1388 3.1388 3.5112 3.5112 3.7064 3.7064 6.4030 6.4030 6.6015 6.6015 7.6114 7.6114 8.2661 8.2661 8.7535 8.7535 9.2839 9.2839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5039 0.1828 ( 15205 PWs) bands (ev): -48.9575 -48.9575 -48.9571 -48.9571 -48.1719 -48.1719 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0329 -21.0322 -21.0296 -21.0290 -20.8726 -20.8721 -20.8678 -20.8675 -20.8315 -20.8294 -20.8265 -20.8244 -20.2507 -20.2505 -20.2062 -20.2061 -20.0780 -20.0771 -20.0394 -20.0389 -20.0288 -20.0286 -20.0135 -20.0130 -19.9524 -19.9513 -19.7910 -19.7909 -19.7578 -19.7574 -7.1252 -7.1251 -7.1011 -7.1010 1.7599 1.7604 1.8875 1.8882 3.2642 3.2650 3.4090 3.4112 3.5746 3.5772 3.7101 3.7113 6.2633 6.2640 6.3917 6.3924 7.5766 7.5778 8.1920 8.1936 8.9990 9.0003 9.1701 9.1715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5039-0.3449 ( 15210 PWs) bands (ev): -48.9574 -48.9574 -48.9571 -48.9571 -48.1719 -48.1719 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0322 -21.0322 -21.0296 -21.0296 -20.8721 -20.8721 -20.8679 -20.8679 -20.8298 -20.8298 -20.8260 -20.8260 -20.2504 -20.2504 -20.2059 -20.2059 -20.0765 -20.0765 -20.0371 -20.0371 -20.0285 -20.0285 -20.0130 -20.0130 -19.9545 -19.9545 -19.7921 -19.7921 -19.7582 -19.7582 -7.1180 -7.1180 -7.1025 -7.1025 1.6491 1.6491 1.6930 1.6930 3.4808 3.4808 3.5669 3.5669 3.7240 3.7240 3.7667 3.7667 6.0919 6.0919 6.1580 6.1580 7.7204 7.7204 8.0356 8.0356 9.0657 9.0657 9.1519 9.1519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0208-0.0023 ( 15220 PWs) bands (ev): -48.9582 -48.9582 -48.9569 -48.9569 -48.1739 -48.1739 -48.1514 -48.1514 -47.8927 -47.8927 -42.4706 -42.4706 -21.0339 -21.0314 -21.0279 -21.0274 -20.8726 -20.8694 -20.8658 -20.8646 -20.8333 -20.8308 -20.8213 -20.8207 -20.2705 -20.2697 -20.1988 -20.1983 -20.0915 -20.0902 -20.0437 -20.0399 -20.0175 -20.0165 -20.0018 -20.0010 -19.9498 -19.9488 -19.7908 -19.7883 -19.7563 -19.7547 -7.2800 -7.2800 -7.0597 -7.0595 2.2394 2.2397 2.7045 2.7047 2.8896 2.8902 3.2870 3.2872 3.7749 3.7770 3.8248 3.8270 4.5505 4.5507 6.0187 6.0190 8.4720 8.4737 8.9550 8.9559 9.5026 9.5040 9.7413 9.7434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9864 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0208 0.1736 ( 15229 PWs) bands (ev): -48.9580 -48.9580 -48.9570 -48.9570 -48.1739 -48.1739 -48.1514 -48.1514 -47.8927 -47.8927 -42.4706 -42.4706 -21.0330 -21.0307 -21.0286 -21.0281 -20.8716 -20.8682 -20.8670 -20.8653 -20.8325 -20.8295 -20.8225 -20.8219 -20.2701 -20.2696 -20.1979 -20.1976 -20.0903 -20.0898 -20.0405 -20.0377 -20.0174 -20.0166 -20.0018 -20.0012 -19.9530 -19.9506 -19.7925 -19.7896 -19.7572 -19.7553 -7.2482 -7.2481 -7.0879 -7.0877 2.0880 2.0884 2.4694 2.4695 3.1138 3.1143 3.3371 3.3373 3.7325 3.7329 3.8186 3.8190 4.9312 4.9313 6.0655 6.0660 8.2396 8.2407 8.9205 8.9210 9.2400 9.2411 9.7437 9.7469 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0208-0.3541 ( 15204 PWs) bands (ev): -48.9576 -48.9576 -48.9575 -48.9575 -48.1739 -48.1739 -48.1514 -48.1514 -47.8927 -47.8927 -42.4706 -42.4706 -21.0319 -21.0301 -21.0294 -21.0290 -20.8698 -20.8687 -20.8673 -20.8661 -20.8287 -20.8269 -20.8261 -20.8250 -20.2697 -20.2695 -20.1970 -20.1967 -20.0895 -20.0892 -20.0363 -20.0350 -20.0175 -20.0164 -20.0019 -20.0013 -19.9573 -19.9527 -19.7946 -19.7912 -19.7578 -19.7557 -7.1816 -7.1815 -7.1509 -7.1508 2.0316 2.0322 2.2495 2.2496 3.4030 3.4046 3.4372 3.4407 3.5653 3.5677 3.6571 3.6577 5.6271 5.6278 5.8216 5.8220 8.4857 8.4862 8.6822 8.6831 9.0640 9.0674 9.3189 9.3208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0208-0.1782 ( 15198 PWs) bands (ev): -48.9579 -48.9579 -48.9571 -48.9571 -48.1739 -48.1739 -48.1514 -48.1514 -47.8927 -47.8927 -42.4706 -42.4706 -21.0332 -21.0309 -21.0286 -21.0278 -20.8715 -20.8693 -20.8664 -20.8649 -20.8308 -20.8295 -20.8237 -20.8227 -20.2702 -20.2696 -20.1979 -20.1974 -20.0905 -20.0896 -20.0401 -20.0374 -20.0176 -20.0164 -20.0019 -20.0011 -19.9535 -19.9507 -19.7928 -19.7899 -19.7571 -19.7551 -7.2454 -7.2454 -7.0908 -7.0906 2.1139 2.1143 2.4755 2.4756 3.0777 3.0781 3.3423 3.3427 3.6976 3.6982 3.8206 3.8213 4.9245 4.9247 6.1116 6.1117 8.4487 8.4498 8.8095 8.8103 9.2127 9.2133 9.5711 9.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1472-0.0046 ( 15224 PWs) bands (ev): -48.9580 -48.9580 -48.9569 -48.9569 -48.1741 -48.1741 -48.1513 -48.1513 -47.8928 -47.8928 -42.4706 -42.4706 -21.0349 -21.0324 -21.0276 -21.0272 -20.8747 -20.8716 -20.8653 -20.8643 -20.8335 -20.8295 -20.8231 -20.8218 -20.2757 -20.2744 -20.1987 -20.1979 -20.0914 -20.0892 -20.0425 -20.0397 -20.0147 -20.0138 -19.9995 -19.9991 -19.9505 -19.9484 -19.7921 -19.7871 -19.7565 -19.7558 -7.2579 -7.2579 -7.0544 -7.0543 2.3119 2.3122 2.5607 2.5608 2.9418 2.9427 3.0159 3.0173 3.7170 3.7206 3.7709 3.7743 4.8751 4.8751 6.3280 6.3283 8.2570 8.2594 8.9648 8.9673 9.2426 9.2435 9.4192 9.4211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1472 0.1713 ( 15215 PWs) bands (ev): -48.9579 -48.9579 -48.9570 -48.9570 -48.1741 -48.1741 -48.1513 -48.1513 -47.8928 -47.8928 -42.4706 -42.4706 -21.0339 -21.0312 -21.0285 -21.0282 -20.8733 -20.8697 -20.8671 -20.8656 -20.8337 -20.8288 -20.8233 -20.8222 -20.2752 -20.2744 -20.1980 -20.1974 -20.0900 -20.0888 -20.0401 -20.0378 -20.0147 -20.0137 -19.9995 -19.9992 -19.9536 -19.9497 -19.7936 -19.7880 -19.7573 -19.7566 -7.2295 -7.2294 -7.0791 -7.0789 2.1270 2.1277 2.4043 2.4045 3.0277 3.0287 3.2584 3.2592 3.5996 3.6003 3.7710 3.7714 5.2591 5.2591 6.3306 6.3313 7.8486 7.8499 9.0757 9.0771 9.2446 9.2459 9.4960 9.4984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1472-0.3564 ( 15204 PWs) bands (ev): -48.9575 -48.9575 -48.9573 -48.9573 -48.1741 -48.1741 -48.1513 -48.1513 -47.8928 -47.8928 -42.4706 -42.4706 -21.0324 -21.0304 -21.0300 -21.0291 -20.8706 -20.8696 -20.8685 -20.8669 -20.8308 -20.8271 -20.8257 -20.8245 -20.2747 -20.2744 -20.1971 -20.1966 -20.0888 -20.0882 -20.0366 -20.0354 -20.0146 -20.0136 -19.9993 -19.9993 -19.9581 -19.9514 -19.7959 -19.7893 -19.7577 -19.7571 -7.1679 -7.1678 -7.1371 -7.1369 2.0352 2.0359 2.2538 2.2539 3.1984 3.1997 3.3683 3.3704 3.5695 3.5714 3.6138 3.6150 5.8024 5.8032 6.0955 6.0957 8.2973 8.2993 8.5538 8.5541 8.9920 8.9926 9.6588 9.6601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1472-0.1805 ( 15206 PWs) bands (ev): -48.9578 -48.9578 -48.9571 -48.9571 -48.1741 -48.1741 -48.1513 -48.1513 -47.8928 -47.8928 -42.4706 -42.4706 -21.0339 -21.0320 -21.0285 -21.0275 -20.8731 -20.8716 -20.8662 -20.8648 -20.8305 -20.8286 -20.8257 -20.8234 -20.2752 -20.2744 -20.1978 -20.1971 -20.0901 -20.0887 -20.0394 -20.0374 -20.0147 -20.0137 -19.9994 -19.9991 -19.9545 -19.9500 -19.7943 -19.7884 -19.7569 -19.7564 -7.2247 -7.2247 -7.0840 -7.0838 2.1608 2.1614 2.3960 2.3962 3.0313 3.0318 3.2459 3.2467 3.5979 3.5984 3.7325 3.7327 5.1859 5.1861 6.4267 6.4267 8.2213 8.2222 8.7706 8.7720 9.1941 9.1949 9.4393 9.4425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3151-0.0069 ( 15208 PWs) bands (ev): -48.9576 -48.9576 -48.9569 -48.9569 -48.1733 -48.1733 -48.1522 -48.1522 -47.8929 -47.8929 -42.4706 -42.4706 -21.0353 -21.0330 -21.0286 -21.0275 -20.8762 -20.8735 -20.8664 -20.8654 -20.8327 -20.8300 -20.8253 -20.8232 -20.2703 -20.2691 -20.2014 -20.2007 -20.0871 -20.0847 -20.0429 -20.0407 -20.0123 -20.0111 -20.0080 -20.0063 -19.9507 -19.9484 -19.7922 -19.7873 -19.7575 -19.7568 -7.1898 -7.1897 -7.0566 -7.0564 2.1680 2.1681 2.4437 2.4456 2.6051 2.6066 3.1910 3.1920 3.5581 3.5637 3.6188 3.6239 5.5818 5.5819 6.8661 6.8670 7.5911 7.5933 8.6286 8.6293 8.8636 8.8645 9.4347 9.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3151 0.1690 ( 15202 PWs) bands (ev): -48.9576 -48.9576 -48.9569 -48.9569 -48.1733 -48.1733 -48.1522 -48.1522 -47.8929 -47.8929 -42.4706 -42.4706 -21.0346 -21.0317 -21.0294 -21.0286 -20.8747 -20.8715 -20.8683 -20.8671 -20.8338 -20.8292 -20.8246 -20.8236 -20.2701 -20.2690 -20.2010 -20.2004 -20.0857 -20.0840 -20.0410 -20.0393 -20.0120 -20.0109 -20.0079 -20.0063 -19.9535 -19.9499 -19.7934 -19.7879 -19.7583 -19.7576 -7.1714 -7.1713 -7.0704 -7.0702 1.9854 1.9861 2.1886 2.1889 2.9644 2.9648 3.2823 3.2828 3.4905 3.4923 3.6720 3.6732 5.8421 5.8422 6.9390 6.9399 7.1521 7.1531 8.5760 8.5769 9.1395 9.1404 9.3452 9.3463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3151-0.3587 ( 15184 PWs) bands (ev): -48.9574 -48.9574 -48.9571 -48.9571 -48.1733 -48.1733 -48.1522 -48.1522 -47.8929 -47.8929 -42.4706 -42.4706 -21.0332 -21.0315 -21.0305 -21.0291 -20.8726 -20.8712 -20.8696 -20.8682 -20.8321 -20.8281 -20.8259 -20.8249 -20.2695 -20.2691 -20.2005 -20.1999 -20.0842 -20.0834 -20.0383 -20.0377 -20.0118 -20.0107 -20.0076 -20.0062 -19.9575 -19.9515 -19.7953 -19.7889 -19.7588 -19.7581 -7.1308 -7.1307 -7.1065 -7.1064 1.8807 1.8816 2.0316 2.0320 3.2048 3.2066 3.3389 3.3410 3.5172 3.5190 3.5918 3.5935 6.1576 6.1585 6.5311 6.5316 7.7809 7.7818 7.9547 7.9558 9.2277 9.2308 9.4576 9.4610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3151-0.1828 ( 15191 PWs) bands (ev): -48.9575 -48.9575 -48.9571 -48.9571 -48.1733 -48.1733 -48.1522 -48.1522 -47.8929 -47.8929 -42.4706 -42.4706 -21.0343 -21.0328 -21.0295 -21.0277 -20.8750 -20.8734 -20.8672 -20.8660 -20.8300 -20.8293 -20.8278 -20.8240 -20.2698 -20.2691 -20.2010 -20.2002 -20.0854 -20.0841 -20.0406 -20.0391 -20.0121 -20.0110 -20.0077 -20.0062 -19.9544 -19.9499 -19.7940 -19.7882 -19.7579 -19.7574 -7.1661 -7.1660 -7.0758 -7.0756 2.0645 2.0653 2.1038 2.1041 2.9647 2.9651 3.3110 3.3123 3.4885 3.4905 3.6510 3.6517 5.7263 5.7267 7.0253 7.0261 7.3748 7.3762 8.3462 8.3470 9.1534 9.1548 9.4747 9.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5246 0.0046 ( 15206 PWs) bands (ev): -48.9574 -48.9574 -48.9570 -48.9570 -48.1722 -48.1722 -48.1534 -48.1534 -47.8930 -47.8930 -42.4706 -42.4706 -21.0344 -21.0331 -21.0301 -21.0278 -20.8755 -20.8741 -20.8687 -20.8655 -20.8325 -20.8314 -20.8258 -20.8234 -20.2579 -20.2572 -20.2061 -20.2055 -20.0812 -20.0802 -20.0438 -20.0405 -20.0245 -20.0229 -20.0088 -20.0069 -19.9504 -19.9488 -19.7910 -19.7886 -19.7585 -19.7566 -7.1210 -7.1209 -7.0866 -7.0864 1.9998 2.0000 2.2089 2.2092 2.9585 2.9590 3.1802 3.1824 3.3172 3.3202 3.4977 3.4993 6.3572 6.3576 6.5489 6.5498 7.7680 7.7685 8.4479 8.4488 8.6810 8.6818 9.2483 9.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5246 0.1805 ( 15211 PWs) bands (ev): -48.9574 -48.9574 -48.9570 -48.9570 -48.1722 -48.1722 -48.1534 -48.1534 -47.8930 -47.8930 -42.4706 -42.4706 -21.0339 -21.0322 -21.0306 -21.0285 -20.8740 -20.8725 -20.8703 -20.8671 -20.8328 -20.8304 -20.8252 -20.8245 -20.2578 -20.2571 -20.2058 -20.2053 -20.0802 -20.0788 -20.0416 -20.0396 -20.0242 -20.0228 -20.0087 -20.0066 -19.9532 -19.9504 -19.7921 -19.7895 -19.7594 -19.7571 -7.1154 -7.1153 -7.0870 -7.0869 1.8755 1.8760 2.0093 2.0099 3.0969 3.0973 3.2727 3.2758 3.3757 3.3795 3.6231 3.6244 6.4010 6.4012 6.6454 6.6461 7.4692 7.4703 8.2501 8.2513 8.8184 8.8194 9.3667 9.3679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5246-0.3472 ( 15191 PWs) bands (ev): -48.9573 -48.9573 -48.9571 -48.9571 -48.1722 -48.1722 -48.1534 -48.1534 -47.8930 -47.8930 -42.4706 -42.4706 -21.0333 -21.0322 -21.0306 -21.0291 -20.8736 -20.8720 -20.8700 -20.8683 -20.8318 -20.8292 -20.8265 -20.8252 -20.2575 -20.2570 -20.2056 -20.2050 -20.0788 -20.0780 -20.0395 -20.0382 -20.0240 -20.0224 -20.0083 -20.0062 -19.9561 -19.9526 -19.7934 -19.7904 -19.7600 -19.7577 -7.1055 -7.1054 -7.0916 -7.0915 1.7908 1.7913 1.8347 1.8352 3.1696 3.1708 3.2993 3.3008 3.5992 3.6008 3.6581 3.6592 6.5023 6.5031 6.6185 6.6193 7.5205 7.5209 7.7820 7.7831 9.0478 9.0487 9.2268 9.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5246-0.1713 ( 15192 PWs) bands (ev): -48.9573 -48.9573 -48.9570 -48.9570 -48.1722 -48.1722 -48.1534 -48.1534 -47.8930 -47.8930 -42.4706 -42.4706 -21.0340 -21.0327 -21.0304 -21.0282 -20.8752 -20.8738 -20.8687 -20.8662 -20.8318 -20.8302 -20.8269 -20.8240 -20.2576 -20.2571 -20.2059 -20.2052 -20.0798 -20.0793 -20.0420 -20.0392 -20.0243 -20.0226 -20.0085 -20.0067 -19.9531 -19.9508 -19.7923 -19.7895 -19.7590 -19.7572 -7.1132 -7.1130 -7.0892 -7.0890 1.8863 1.8869 1.9855 1.9862 3.0684 3.0695 3.3164 3.3187 3.4225 3.4241 3.5896 3.5898 6.3637 6.3644 6.6704 6.6710 7.4058 7.4067 8.1906 8.1916 9.1001 9.1012 9.3255 9.3276 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3567 0.0023 ( 15227 PWs) bands (ev): -48.9576 -48.9576 -48.9569 -48.9569 -48.1720 -48.1720 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0337 -21.0318 -21.0302 -21.0281 -20.8736 -20.8715 -20.8699 -20.8651 -20.8341 -20.8320 -20.8236 -20.8223 -20.2517 -20.2506 -20.2071 -20.2066 -20.0806 -20.0794 -20.0470 -20.0416 -20.0319 -20.0285 -20.0079 -20.0054 -19.9498 -19.9490 -19.7899 -19.7896 -19.7588 -19.7553 -7.1640 -7.1639 -7.0718 -7.0716 2.1523 2.1525 2.3888 2.3898 2.7313 2.7321 3.0505 3.0518 3.4041 3.4056 3.5300 3.5309 5.7720 5.7723 7.1522 7.1527 7.8113 7.8127 8.6836 8.6843 8.9691 8.9719 9.2895 9.2910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3567 0.1782 ( 15218 PWs) bands (ev): -48.9575 -48.9575 -48.9570 -48.9570 -48.1720 -48.1720 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0334 -21.0319 -21.0302 -21.0282 -20.8728 -20.8713 -20.8699 -20.8662 -20.8325 -20.8307 -20.8250 -20.8236 -20.2514 -20.2505 -20.2069 -20.2063 -20.0794 -20.0783 -20.0440 -20.0404 -20.0319 -20.0285 -20.0078 -20.0050 -19.9534 -19.9502 -19.7911 -19.7908 -19.7597 -19.7556 -7.1468 -7.1468 -7.0839 -7.0837 2.0445 2.0448 2.0583 2.0591 2.8307 2.8310 3.3250 3.3262 3.4597 3.4613 3.6388 3.6395 5.9124 5.9127 7.2111 7.2114 7.5094 7.5098 8.4924 8.4936 8.6932 8.6950 9.3780 9.3795 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3567-0.3495 ( 15208 PWs) bands (ev): -48.9573 -48.9573 -48.9572 -48.9572 -48.1720 -48.1720 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0335 -21.0316 -21.0300 -21.0286 -20.8733 -20.8710 -20.8689 -20.8671 -20.8305 -20.8291 -20.8269 -20.8252 -20.2511 -20.2504 -20.2067 -20.2059 -20.0784 -20.0774 -20.0409 -20.0391 -20.0317 -20.0284 -20.0076 -20.0045 -19.9568 -19.9520 -19.7923 -19.7919 -19.7605 -19.7561 -7.1198 -7.1197 -7.1058 -7.1056 1.8370 1.8380 1.9602 1.9607 3.0327 3.0332 3.1488 3.1498 3.7290 3.7301 3.7615 3.7629 6.3069 6.3077 6.5936 6.5942 7.7720 7.7724 8.1388 8.1397 8.8457 8.8478 8.9510 8.9529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3567-0.1736 ( 15188 PWs) bands (ev): -48.9575 -48.9575 -48.9570 -48.9570 -48.1720 -48.1720 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0338 -21.0316 -21.0300 -21.0284 -20.8739 -20.8714 -20.8693 -20.8656 -20.8330 -20.8307 -20.8248 -20.8232 -20.2514 -20.2505 -20.2069 -20.2063 -20.0796 -20.0783 -20.0441 -20.0405 -20.0318 -20.0284 -20.0077 -20.0051 -19.9528 -19.9507 -19.7910 -19.7907 -19.7596 -19.7558 -7.1498 -7.1497 -7.0808 -7.0806 1.9488 1.9495 2.1466 2.1469 2.8379 2.8380 3.3247 3.3261 3.4762 3.4781 3.6397 3.6403 5.9114 5.9118 7.1542 7.1552 7.4453 7.4468 8.5846 8.5860 8.7656 8.7674 9.3865 9.3900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1887-0.0000 ( 15234 PWs) bands (ev): -48.9580 -48.9580 -48.9569 -48.9569 -48.1729 -48.1729 -48.1525 -48.1525 -47.8928 -47.8928 -42.4706 -42.4706 -21.0336 -21.0308 -21.0286 -21.0284 -20.8718 -20.8699 -20.8669 -20.8659 -20.8336 -20.8321 -20.8216 -20.8209 -20.2593 -20.2583 -20.2022 -20.2017 -20.0868 -20.0855 -20.0473 -20.0414 -20.0241 -20.0223 -20.0068 -20.0044 -19.9496 -19.9489 -19.7899 -19.7894 -19.7577 -19.7543 -7.2407 -7.2407 -7.0612 -7.0610 2.3796 2.3800 2.5139 2.5139 2.8666 2.8678 2.9205 2.9211 3.5943 3.5945 3.6830 3.6831 5.0800 5.0801 6.5289 6.5293 8.4909 8.4921 8.9123 8.9138 9.0541 9.0560 9.5596 9.5598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1887 0.1759 ( 15221 PWs) bands (ev): -48.9578 -48.9578 -48.9570 -48.9570 -48.1729 -48.1729 -48.1525 -48.1525 -47.8928 -47.8928 -42.4706 -42.4706 -21.0332 -21.0308 -21.0291 -21.0283 -20.8715 -20.8699 -20.8669 -20.8661 -20.8321 -20.8305 -20.8234 -20.8224 -20.2589 -20.2582 -20.2016 -20.2011 -20.0858 -20.0849 -20.0435 -20.0397 -20.0242 -20.0223 -20.0068 -20.0043 -19.9532 -19.9504 -19.7914 -19.7908 -19.7586 -19.7548 -7.2129 -7.2129 -7.0847 -7.0845 2.1101 2.1108 2.3184 2.3186 2.9617 2.9619 3.2501 3.2505 3.5027 3.5031 3.8324 3.8327 5.3070 5.3073 6.5439 6.5444 8.3221 8.3227 8.5471 8.5486 8.9838 8.9846 9.5192 9.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1887-0.3518 ( 15210 PWs) bands (ev): -48.9574 -48.9574 -48.9574 -48.9574 -48.1729 -48.1729 -48.1525 -48.1525 -47.8928 -47.8928 -42.4706 -42.4706 -21.0328 -21.0309 -21.0293 -21.0284 -20.8713 -20.8698 -20.8671 -20.8661 -20.8289 -20.8276 -20.8267 -20.8254 -20.2586 -20.2581 -20.2011 -20.2005 -20.0848 -20.0844 -20.0390 -20.0379 -20.0242 -20.0223 -20.0068 -20.0041 -19.9574 -19.9521 -19.7929 -19.7923 -19.7594 -19.7552 -7.1587 -7.1587 -7.1346 -7.1344 1.9583 1.9591 2.1557 2.1558 3.1207 3.1211 3.2732 3.2746 3.6950 3.6968 3.7399 3.7408 5.8915 5.8919 6.1662 6.1664 8.4315 8.4316 8.5013 8.5021 8.7717 8.7726 8.9247 8.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1887-0.1759 ( 15221 PWs) bands (ev): -48.9578 -48.9578 -48.9570 -48.9570 -48.1729 -48.1729 -48.1525 -48.1525 -47.8928 -47.8928 -42.4706 -42.4706 -21.0332 -21.0308 -21.0291 -21.0283 -20.8715 -20.8699 -20.8669 -20.8661 -20.8321 -20.8305 -20.8234 -20.8224 -20.2589 -20.2582 -20.2016 -20.2011 -20.0858 -20.0849 -20.0435 -20.0397 -20.0242 -20.0223 -20.0068 -20.0043 -19.9532 -19.9504 -19.7914 -19.7908 -19.7586 -19.7548 -7.2129 -7.2129 -7.0847 -7.0845 2.1101 2.1108 2.3184 2.3186 2.9617 2.9619 3.2501 3.2505 3.5027 3.5031 3.8324 3.8327 5.3070 5.3073 6.5439 6.5444 8.3221 8.3227 8.5471 8.5486 8.9838 8.9846 9.5192 9.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0416-0.0046 ( 15211 PWs) bands (ev): -48.9578 -48.9578 -48.9569 -48.9569 -48.1727 -48.1727 -48.1528 -48.1528 -47.8929 -47.8929 -42.4706 -42.4706 -21.0341 -21.0313 -21.0289 -21.0284 -20.8736 -20.8701 -20.8677 -20.8661 -20.8332 -20.8304 -20.8237 -20.8229 -20.2587 -20.2577 -20.2031 -20.2025 -20.0846 -20.0828 -20.0437 -20.0399 -20.0228 -20.0193 -20.0133 -20.0106 -19.9498 -19.9489 -19.7910 -19.7885 -19.7574 -19.7557 -7.1992 -7.1991 -7.0691 -7.0689 2.1394 2.1397 2.3566 2.3578 2.5765 2.5777 3.4066 3.4073 3.4941 3.4944 3.7662 3.7667 5.4944 5.4947 6.8977 6.8980 7.5701 7.5710 8.7083 8.7089 9.0049 9.0063 9.4110 9.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0416 0.1713 ( 15200 PWs) bands (ev): -48.9577 -48.9577 -48.9570 -48.9570 -48.1727 -48.1727 -48.1528 -48.1528 -47.8929 -47.8929 -42.4706 -42.4706 -21.0336 -21.0304 -21.0296 -21.0290 -20.8730 -20.8695 -20.8681 -20.8667 -20.8329 -20.8294 -20.8244 -20.8233 -20.2584 -20.2576 -20.2026 -20.2022 -20.0834 -20.0821 -20.0409 -20.0383 -20.0227 -20.0193 -20.0131 -20.0105 -19.9526 -19.9508 -19.7923 -19.7894 -19.7581 -19.7564 -7.1807 -7.1807 -7.0825 -7.0823 1.8698 1.8706 2.0841 2.0846 3.0603 3.0606 3.4488 3.4491 3.6494 3.6500 3.7781 3.7788 5.5573 5.5575 6.6856 6.6863 7.5403 7.5410 8.5720 8.5728 9.0604 9.0614 9.3167 9.3187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0416-0.3564 ( 15205 PWs) bands (ev): -48.9575 -48.9575 -48.9572 -48.9572 -48.1727 -48.1727 -48.1528 -48.1528 -47.8929 -47.8929 -42.4706 -42.4706 -21.0328 -21.0309 -21.0298 -21.0290 -20.8721 -20.8702 -20.8682 -20.8667 -20.8300 -20.8284 -20.8265 -20.8252 -20.2580 -20.2576 -20.2021 -20.2017 -20.0820 -20.0816 -20.0376 -20.0360 -20.0228 -20.0192 -20.0131 -20.0101 -19.9567 -19.9525 -19.7941 -19.7906 -19.7588 -19.7567 -7.1402 -7.1402 -7.1181 -7.1179 1.7513 1.7521 1.8909 1.8913 3.4530 3.4537 3.5139 3.5163 3.6479 3.6509 3.7225 3.7237 5.8876 5.8886 6.1815 6.1823 7.8888 7.8893 8.2485 8.2504 9.0517 9.0535 9.2156 9.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0416-0.1805 ( 15222 PWs) bands (ev): -48.9576 -48.9576 -48.9571 -48.9571 -48.1727 -48.1727 -48.1528 -48.1528 -47.8929 -47.8929 -42.4706 -42.4706 -21.0334 -21.0315 -21.0293 -21.0283 -20.8728 -20.8705 -20.8677 -20.8662 -20.8305 -20.8297 -20.8258 -20.8241 -20.2583 -20.2577 -20.2026 -20.2021 -20.0831 -20.0823 -20.0406 -20.0379 -20.0229 -20.0193 -20.0134 -20.0103 -19.9535 -19.9504 -19.7927 -19.7896 -19.7581 -19.7560 -7.1759 -7.1758 -7.0875 -7.0873 1.9447 1.9453 2.0202 2.0204 3.0500 3.0502 3.4557 3.4561 3.6127 3.6131 3.7816 3.7818 5.5527 5.5529 6.7595 6.7597 7.5868 7.5872 8.5112 8.5126 8.9462 8.9470 9.4212 9.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1264-0.0069 ( 15208 PWs) bands (ev): -48.9576 -48.9576 -48.9569 -48.9569 -48.1733 -48.1733 -48.1522 -48.1522 -47.8929 -47.8929 -42.4706 -42.4706 -21.0353 -21.0330 -21.0286 -21.0275 -20.8762 -20.8735 -20.8664 -20.8654 -20.8327 -20.8300 -20.8253 -20.8232 -20.2703 -20.2691 -20.2014 -20.2007 -20.0871 -20.0847 -20.0429 -20.0407 -20.0123 -20.0111 -20.0080 -20.0063 -19.9507 -19.9484 -19.7922 -19.7873 -19.7575 -19.7568 -7.1898 -7.1897 -7.0566 -7.0564 2.1680 2.1681 2.4437 2.4456 2.6051 2.6066 3.1910 3.1920 3.5581 3.5637 3.6188 3.6239 5.5818 5.5819 6.8661 6.8670 7.5911 7.5933 8.6286 8.6293 8.8636 8.8645 9.4347 9.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1264 0.1690 ( 15202 PWs) bands (ev): -48.9576 -48.9576 -48.9569 -48.9569 -48.1733 -48.1733 -48.1522 -48.1522 -47.8929 -47.8929 -42.4706 -42.4706 -21.0346 -21.0317 -21.0294 -21.0286 -20.8747 -20.8715 -20.8683 -20.8671 -20.8338 -20.8292 -20.8246 -20.8236 -20.2701 -20.2690 -20.2010 -20.2004 -20.0857 -20.0840 -20.0410 -20.0393 -20.0120 -20.0109 -20.0079 -20.0063 -19.9535 -19.9499 -19.7934 -19.7879 -19.7583 -19.7576 -7.1715 -7.1713 -7.0704 -7.0702 1.9854 1.9861 2.1886 2.1889 2.9644 2.9648 3.2823 3.2828 3.4905 3.4923 3.6720 3.6732 5.8421 5.8422 6.9390 6.9399 7.1521 7.1531 8.5760 8.5769 9.1395 9.1404 9.3452 9.3463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1264-0.3587 ( 15184 PWs) bands (ev): -48.9574 -48.9574 -48.9571 -48.9571 -48.1733 -48.1733 -48.1522 -48.1522 -47.8929 -47.8929 -42.4706 -42.4706 -21.0332 -21.0315 -21.0305 -21.0291 -20.8726 -20.8712 -20.8696 -20.8682 -20.8321 -20.8281 -20.8259 -20.8249 -20.2695 -20.2691 -20.2005 -20.1999 -20.0842 -20.0834 -20.0383 -20.0377 -20.0118 -20.0107 -20.0076 -20.0062 -19.9575 -19.9515 -19.7953 -19.7889 -19.7588 -19.7581 -7.1308 -7.1307 -7.1065 -7.1063 1.8807 1.8816 2.0316 2.0320 3.2048 3.2067 3.3388 3.3410 3.5172 3.5190 3.5918 3.5935 6.1576 6.1585 6.5311 6.5316 7.7809 7.7818 7.9547 7.9558 9.2277 9.2308 9.4576 9.4610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1264-0.1828 ( 15191 PWs) bands (ev): -48.9575 -48.9575 -48.9571 -48.9571 -48.1733 -48.1733 -48.1522 -48.1522 -47.8929 -47.8929 -42.4706 -42.4706 -21.0343 -21.0328 -21.0295 -21.0277 -20.8750 -20.8734 -20.8672 -20.8660 -20.8300 -20.8293 -20.8278 -20.8240 -20.2698 -20.2691 -20.2010 -20.2002 -20.0854 -20.0841 -20.0406 -20.0391 -20.0121 -20.0110 -20.0077 -20.0062 -19.9544 -19.9499 -19.7940 -19.7882 -19.7579 -19.7574 -7.1661 -7.1660 -7.0758 -7.0756 2.0645 2.0653 2.1038 2.1041 2.9647 2.9651 3.3110 3.3123 3.4885 3.4905 3.6510 3.6517 5.7263 5.7267 7.0253 7.0261 7.3748 7.3762 8.3462 8.3470 9.1534 9.1548 9.4747 9.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2944-0.0092 ( 15206 PWs) bands (ev): -48.9573 -48.9573 -48.9569 -48.9569 -48.1734 -48.1734 -48.1523 -48.1523 -47.8931 -47.8931 -42.4706 -42.4706 -21.0362 -21.0343 -21.0292 -21.0277 -20.8788 -20.8768 -20.8669 -20.8662 -20.8325 -20.8311 -20.8266 -20.8232 -20.2758 -20.2747 -20.2028 -20.2022 -20.0857 -20.0833 -20.0462 -20.0446 -20.0070 -20.0049 -20.0027 -20.0002 -19.9512 -19.9487 -19.7923 -19.7873 -19.7585 -19.7578 -7.1458 -7.1458 -7.0456 -7.0454 2.0705 2.0705 2.5250 2.5260 2.7782 2.7792 2.9121 2.9138 3.4720 3.4771 3.5435 3.5478 5.6713 5.6714 6.3251 6.3258 8.2649 8.2664 8.6143 8.6148 8.7229 8.7239 9.3201 9.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2944 0.1667 ( 15220 PWs) bands (ev): -48.9573 -48.9573 -48.9569 -48.9569 -48.1734 -48.1734 -48.1523 -48.1523 -47.8931 -47.8931 -42.4706 -42.4706 -21.0356 -21.0330 -21.0295 -21.0291 -20.8769 -20.8747 -20.8690 -20.8683 -20.8341 -20.8304 -20.8251 -20.8238 -20.2756 -20.2747 -20.2024 -20.2019 -20.0844 -20.0826 -20.0447 -20.0433 -20.0066 -20.0045 -20.0026 -20.0003 -19.9536 -19.9501 -19.7933 -19.7878 -19.7593 -19.7586 -7.1320 -7.1318 -7.0553 -7.0552 2.0622 2.0627 2.4318 2.4334 2.6411 2.6422 3.1640 3.1649 3.3243 3.3276 3.4694 3.4717 6.1543 6.1544 6.5896 6.5907 7.4292 7.4304 8.6592 8.6594 9.2082 9.2112 9.5605 9.5630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2944-0.3609 ( 15162 PWs) bands (ev): -48.9572 -48.9572 -48.9570 -48.9570 -48.1734 -48.1734 -48.1523 -48.1523 -47.8931 -47.8931 -42.4706 -42.4706 -21.0340 -21.0326 -21.0310 -21.0295 -20.8741 -20.8725 -20.8717 -20.8708 -20.8334 -20.8293 -20.8259 -20.8246 -20.2751 -20.2745 -20.2021 -20.2016 -20.0828 -20.0820 -20.0427 -20.0424 -20.0061 -20.0041 -20.0024 -20.0003 -19.9571 -19.9515 -19.7949 -19.7886 -19.7599 -19.7592 -7.1019 -7.1018 -7.0812 -7.0810 2.0776 2.0788 2.2160 2.2162 2.8970 2.8982 2.9789 2.9806 3.3238 3.3253 3.4272 3.4280 6.6353 6.6361 6.8795 6.8798 7.4821 7.4832 7.8884 7.8892 9.2974 9.2991 9.4457 9.4471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2944-0.1851 ( 15192 PWs) bands (ev): -48.9572 -48.9572 -48.9570 -48.9570 -48.1734 -48.1734 -48.1523 -48.1523 -47.8931 -47.8931 -42.4706 -42.4706 -21.0352 -21.0337 -21.0305 -21.0279 -20.8775 -20.8759 -20.8683 -20.8673 -20.8318 -20.8298 -20.8276 -20.8241 -20.2753 -20.2746 -20.2025 -20.2019 -20.0840 -20.0827 -20.0446 -20.0435 -20.0065 -20.0045 -20.0025 -20.0002 -19.9544 -19.9500 -19.7938 -19.7881 -19.7590 -19.7584 -7.1276 -7.1276 -7.0596 -7.0594 2.0794 2.0798 2.3792 2.3807 2.6437 2.6444 3.2029 3.2050 3.3679 3.3731 3.4418 3.4445 5.9601 5.9608 6.6656 6.6665 7.8477 7.8482 8.2797 8.2800 9.2888 9.2900 9.5269 9.5286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5454 0.0023 ( 15230 PWs) bands (ev): -48.9571 -48.9571 -48.9569 -48.9569 -48.1728 -48.1728 -48.1530 -48.1530 -47.8931 -47.8931 -42.4706 -42.4706 -21.0357 -21.0347 -21.0301 -21.0282 -20.8791 -20.8778 -20.8688 -20.8660 -20.8336 -20.8324 -20.8256 -20.8233 -20.2702 -20.2697 -20.2058 -20.2054 -20.0827 -20.0815 -20.0483 -20.0456 -20.0108 -20.0095 -20.0010 -19.9994 -19.9508 -19.9493 -19.7911 -19.7886 -19.7594 -19.7575 -7.0996 -7.0995 -7.0586 -7.0585 2.0249 2.0250 2.3223 2.3226 2.9745 2.9771 3.0831 3.0857 3.3064 3.3123 3.3637 3.3686 5.9322 5.9333 5.9730 5.9744 8.3557 8.3562 8.6070 8.6074 9.0341 9.0362 9.2441 9.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5454 0.1782 ( 15219 PWs) bands (ev): -48.9571 -48.9571 -48.9569 -48.9569 -48.1728 -48.1728 -48.1530 -48.1530 -47.8931 -47.8931 -42.4706 -42.4706 -21.0353 -21.0337 -21.0305 -21.0290 -20.8772 -20.8759 -20.8707 -20.8681 -20.8340 -20.8312 -20.8258 -20.8237 -20.2701 -20.2695 -20.2054 -20.2052 -20.0816 -20.0804 -20.0467 -20.0447 -20.0105 -20.0093 -20.0008 -19.9991 -19.9532 -19.9508 -19.7919 -19.7893 -19.7604 -19.7581 -7.0930 -7.0928 -7.0611 -7.0609 2.0821 2.0824 2.2910 2.2915 2.8057 2.8072 2.9992 3.0007 3.1679 3.1690 3.5028 3.5035 6.2436 6.2443 6.4335 6.4346 7.8384 7.8394 8.6837 8.6854 8.8363 8.8373 9.3840 9.3849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5454-0.3495 ( 15188 PWs) bands (ev): -48.9571 -48.9571 -48.9569 -48.9569 -48.1727 -48.1727 -48.1530 -48.1530 -47.8932 -47.8932 -42.4706 -42.4706 -21.0342 -21.0333 -21.0310 -21.0298 -20.8747 -20.8738 -20.8724 -20.8712 -20.8330 -20.8309 -20.8258 -20.8248 -20.2698 -20.2694 -20.2052 -20.2049 -20.0802 -20.0795 -20.0450 -20.0439 -20.0101 -20.0089 -20.0006 -19.9988 -19.9560 -19.9525 -19.7931 -19.7901 -19.7611 -19.7587 -7.0806 -7.0804 -7.0690 -7.0689 2.1502 2.1511 2.2225 2.2228 2.7198 2.7206 2.8465 2.8476 3.3081 3.3097 3.3811 3.3820 6.9035 6.9045 6.9721 6.9726 7.5652 7.5655 7.7909 7.7922 8.8904 8.8913 9.1044 9.1060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5454-0.1736 ( 15191 PWs) bands (ev): -48.9571 -48.9571 -48.9570 -48.9570 -48.1728 -48.1728 -48.1530 -48.1530 -47.8931 -47.8931 -42.4706 -42.4706 -21.0352 -21.0339 -21.0309 -21.0285 -20.8780 -20.8764 -20.8699 -20.8675 -20.8334 -20.8308 -20.8264 -20.8240 -20.2699 -20.2695 -20.2055 -20.2051 -20.0812 -20.0806 -20.0469 -20.0447 -20.0105 -20.0092 -20.0008 -19.9991 -19.9534 -19.9509 -19.7922 -19.7894 -19.7602 -19.7581 -7.0911 -7.0910 -7.0628 -7.0627 2.0946 2.0949 2.2555 2.2562 2.8066 2.8078 2.9661 2.9673 3.2625 3.2627 3.4821 3.4825 6.2245 6.2256 6.3792 6.3804 8.0245 8.0252 8.4038 8.4043 9.0884 9.0888 9.3202 9.3207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3775 0.0000 ( 15216 PWs) bands (ev): -48.9573 -48.9573 -48.9569 -48.9569 -48.1721 -48.1721 -48.1536 -48.1536 -47.8931 -47.8931 -42.4706 -42.4706 -21.0342 -21.0342 -21.0305 -21.0280 -20.8771 -20.8751 -20.8701 -20.8649 -20.8347 -20.8327 -20.8239 -20.8231 -20.2580 -20.2572 -20.2080 -20.2080 -20.0803 -20.0801 -20.0481 -20.0431 -20.0248 -20.0232 -20.0024 -20.0006 -19.9501 -19.9494 -19.7899 -19.7897 -19.7598 -19.7561 -7.1055 -7.1055 -7.0752 -7.0750 2.1469 2.1470 2.3345 2.3347 2.8776 2.8798 3.0201 3.0206 3.2276 3.2314 3.3329 3.3354 5.9224 5.9224 6.6298 6.6299 8.4476 8.4492 8.6168 8.6185 8.8984 8.9011 9.2292 9.2296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3775 0.1759 ( 15205 PWs) bands (ev): -48.9573 -48.9573 -48.9569 -48.9569 -48.1720 -48.1720 -48.1536 -48.1536 -47.8931 -47.8931 -42.4706 -42.4706 -21.0344 -21.0332 -21.0307 -21.0284 -20.8762 -20.8738 -20.8711 -20.8663 -20.8339 -20.8312 -20.8256 -20.8235 -20.2578 -20.2571 -20.2079 -20.2077 -20.0794 -20.0785 -20.0461 -20.0425 -20.0245 -20.0230 -20.0022 -20.0001 -19.9532 -19.9506 -19.7908 -19.7907 -19.7608 -19.7566 -7.0988 -7.0986 -7.0772 -7.0770 2.1346 2.1352 2.3457 2.3481 2.4416 2.4432 3.0481 3.0486 3.3930 3.3942 3.5288 3.5296 6.2347 6.2350 6.8612 6.8613 7.9366 7.9377 8.3590 8.3596 8.8087 8.8093 9.0601 9.0615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3775-0.3518 ( 15204 PWs) bands (ev): -48.9571 -48.9571 -48.9571 -48.9571 -48.1720 -48.1720 -48.1536 -48.1536 -47.8931 -47.8931 -42.4706 -42.4706 -21.0342 -21.0327 -21.0305 -21.0291 -20.8746 -20.8731 -20.8705 -20.8693 -20.8317 -20.8310 -20.8261 -20.8251 -20.2575 -20.2569 -20.2079 -20.2073 -20.0784 -20.0772 -20.0439 -20.0418 -20.0242 -20.0227 -20.0021 -19.9995 -19.9566 -19.9519 -19.7918 -19.7917 -19.7617 -19.7571 -7.0864 -7.0864 -7.0847 -7.0845 2.0862 2.0876 2.1861 2.1862 2.6436 2.6438 2.7000 2.7010 3.5765 3.5772 3.6401 3.6406 6.9673 6.9676 7.0194 7.0199 7.6152 7.6157 7.7154 7.7155 8.5601 8.5604 8.9098 8.9108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3775-0.1759 ( 15205 PWs) bands (ev): -48.9573 -48.9573 -48.9569 -48.9569 -48.1720 -48.1720 -48.1536 -48.1536 -47.8931 -47.8931 -42.4706 -42.4706 -21.0344 -21.0332 -21.0307 -21.0284 -20.8762 -20.8738 -20.8711 -20.8663 -20.8339 -20.8312 -20.8256 -20.8235 -20.2578 -20.2571 -20.2079 -20.2077 -20.0794 -20.0785 -20.0461 -20.0425 -20.0245 -20.0230 -20.0022 -20.0001 -19.9532 -19.9506 -19.7908 -19.7907 -19.7608 -19.7566 -7.0988 -7.0986 -7.0772 -7.0770 2.1346 2.1352 2.3457 2.3481 2.4416 2.4432 3.0481 3.0486 3.3930 3.3942 3.5288 3.5296 6.2347 6.2350 6.8612 6.8613 7.9366 7.9377 8.3590 8.3596 8.8087 8.8093 9.0601 9.0615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2095-0.0023 ( 15227 PWs) bands (ev): -48.9576 -48.9576 -48.9569 -48.9569 -48.1720 -48.1720 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0337 -21.0318 -21.0302 -21.0281 -20.8736 -20.8715 -20.8699 -20.8651 -20.8341 -20.8320 -20.8236 -20.8223 -20.2517 -20.2506 -20.2071 -20.2066 -20.0806 -20.0794 -20.0470 -20.0416 -20.0319 -20.0285 -20.0079 -20.0054 -19.9498 -19.9490 -19.7899 -19.7896 -19.7588 -19.7553 -7.1640 -7.1639 -7.0718 -7.0716 2.1523 2.1525 2.3888 2.3898 2.7313 2.7321 3.0505 3.0518 3.4041 3.4056 3.5300 3.5309 5.7720 5.7723 7.1522 7.1527 7.8113 7.8127 8.6836 8.6843 8.9691 8.9719 9.2895 9.2910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2095 0.1736 ( 15188 PWs) bands (ev): -48.9575 -48.9575 -48.9570 -48.9570 -48.1720 -48.1720 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0338 -21.0316 -21.0300 -21.0284 -20.8739 -20.8714 -20.8693 -20.8656 -20.8330 -20.8307 -20.8248 -20.8232 -20.2514 -20.2505 -20.2069 -20.2063 -20.0796 -20.0783 -20.0441 -20.0405 -20.0318 -20.0284 -20.0077 -20.0051 -19.9528 -19.9507 -19.7910 -19.7907 -19.7596 -19.7558 -7.1498 -7.1497 -7.0808 -7.0806 1.9488 1.9495 2.1466 2.1469 2.8379 2.8380 3.3247 3.3261 3.4762 3.4781 3.6397 3.6403 5.9114 5.9118 7.1542 7.1552 7.4453 7.4468 8.5846 8.5860 8.7656 8.7674 9.3865 9.3900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2095-0.3541 ( 15208 PWs) bands (ev): -48.9573 -48.9573 -48.9572 -48.9572 -48.1720 -48.1720 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0335 -21.0316 -21.0300 -21.0286 -20.8733 -20.8710 -20.8689 -20.8671 -20.8305 -20.8291 -20.8269 -20.8252 -20.2511 -20.2504 -20.2067 -20.2059 -20.0784 -20.0774 -20.0409 -20.0391 -20.0317 -20.0284 -20.0076 -20.0045 -19.9568 -19.9520 -19.7923 -19.7919 -19.7605 -19.7561 -7.1198 -7.1197 -7.1058 -7.1056 1.8370 1.8380 1.9602 1.9607 3.0327 3.0332 3.1488 3.1498 3.7290 3.7301 3.7615 3.7629 6.3069 6.3077 6.5936 6.5942 7.7720 7.7724 8.1388 8.1397 8.8457 8.8478 8.9510 8.9529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2095-0.1782 ( 15218 PWs) bands (ev): -48.9575 -48.9575 -48.9570 -48.9570 -48.1720 -48.1720 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0334 -21.0319 -21.0302 -21.0282 -20.8728 -20.8713 -20.8699 -20.8662 -20.8325 -20.8307 -20.8250 -20.8236 -20.2514 -20.2505 -20.2069 -20.2063 -20.0794 -20.0783 -20.0440 -20.0404 -20.0319 -20.0285 -20.0078 -20.0050 -19.9534 -19.9502 -19.7911 -19.7908 -19.7597 -19.7556 -7.1468 -7.1468 -7.0839 -7.0837 2.0445 2.0448 2.0583 2.0591 2.8307 2.8310 3.3250 3.3262 3.4597 3.4613 3.6388 3.6395 5.9124 5.9127 7.2111 7.2114 7.5094 7.5098 8.4924 8.4936 8.6932 8.6950 9.3780 9.3795 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0623 0.0069 ( 15212 PWs) bands (ev): -48.9575 -48.9575 -48.9570 -48.9570 -48.1720 -48.1720 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0329 -21.0329 -21.0290 -21.0290 -20.8726 -20.8726 -20.8674 -20.8674 -20.8314 -20.8314 -20.8247 -20.8247 -20.2507 -20.2507 -20.2064 -20.2064 -20.0787 -20.0787 -20.0411 -20.0411 -20.0289 -20.0289 -20.0135 -20.0135 -19.9494 -19.9494 -19.7898 -19.7898 -19.7570 -19.7570 -7.1312 -7.1312 -7.1007 -7.1007 1.9337 1.9337 2.1484 2.1484 2.9359 2.9359 3.1389 3.1389 3.5112 3.5112 3.7064 3.7064 6.4030 6.4030 6.6015 6.6015 7.6113 7.6113 8.2661 8.2661 8.7535 8.7535 9.2839 9.2840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0623 0.1828 ( 15205 PWs) bands (ev): -48.9575 -48.9575 -48.9571 -48.9571 -48.1719 -48.1719 -48.1536 -48.1536 -47.8929 -47.8929 -42.4706 -42.4706 -21.0329 -21.0322 -21.0296 -21.0290 -20.8726 -20.8721 -20.8678 -20.8675 -20.8315 -20.8294 -20.8265 -20.8244 -20.2507 -20.2505 -20.2062 -20.2061 -20.0780 -20.0771 -20.0394 -20.0389 -20.0288 -20.0286 -20.0135 -20.0130 -19.9524 -19.9513 -19.7910 -19.7909 -19.7578 -19.7574 -7.1252 -7.1252 -7.1010 -7.1010 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bands (ev): -48.9574 -48.9574 -48.9570 -48.9570 -48.1722 -48.1722 -48.1534 -48.1534 -47.8930 -47.8930 -42.4706 -42.4706 -21.0339 -21.0322 -21.0306 -21.0285 -20.8740 -20.8725 -20.8703 -20.8671 -20.8328 -20.8304 -20.8252 -20.8245 -20.2578 -20.2571 -20.2058 -20.2053 -20.0802 -20.0788 -20.0416 -20.0396 -20.0242 -20.0228 -20.0087 -20.0066 -19.9532 -19.9504 -19.7921 -19.7895 -19.7594 -19.7571 -7.1154 -7.1153 -7.0870 -7.0869 1.8755 1.8760 2.0093 2.0099 3.0969 3.0974 3.2727 3.2758 3.3757 3.3795 3.6231 3.6244 6.4010 6.4012 6.6454 6.6461 7.4692 7.4703 8.2501 8.2513 8.8184 8.8194 9.3667 9.3679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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9.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3982 0.1782 ( 15219 PWs) bands (ev): -48.9571 -48.9571 -48.9569 -48.9569 -48.1728 -48.1728 -48.1530 -48.1530 -47.8931 -47.8931 -42.4706 -42.4706 -21.0353 -21.0337 -21.0305 -21.0290 -20.8772 -20.8759 -20.8707 -20.8681 -20.8340 -20.8312 -20.8258 -20.8237 -20.2701 -20.2695 -20.2054 -20.2052 -20.0816 -20.0804 -20.0467 -20.0447 -20.0105 -20.0093 -20.0008 -19.9991 -19.9532 -19.9508 -19.7919 -19.7893 -19.7604 -19.7581 -7.0930 -7.0928 -7.0611 -7.0609 2.0821 2.0824 2.2910 2.2915 2.8057 2.8072 2.9992 3.0007 3.1679 3.1690 3.5028 3.5035 6.2436 6.2443 6.4335 6.4346 7.8384 7.8394 8.6837 8.6854 8.8363 8.8373 9.3840 9.3849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3982-0.3495 ( 15188 PWs) bands (ev): -48.9571 -48.9571 -48.9569 -48.9569 -48.1727 -48.1727 -48.1530 -48.1530 -47.8932 -47.8932 -42.4706 -42.4706 -21.0342 -21.0333 -21.0310 -21.0298 -20.8747 -20.8738 -20.8724 -20.8712 -20.8330 -20.8309 -20.8258 -20.8248 -20.2698 -20.2694 -20.2052 -20.2049 -20.0802 -20.0795 -20.0450 -20.0439 -20.0101 -20.0089 -20.0006 -19.9988 -19.9560 -19.9525 -19.7931 -19.7901 -19.7611 -19.7587 -7.0806 -7.0804 -7.0690 -7.0689 2.1502 2.1511 2.2225 2.2228 2.7198 2.7206 2.8464 2.8476 3.3081 3.3097 3.3811 3.3820 6.9035 6.9045 6.9721 6.9726 7.5652 7.5655 7.7909 7.7922 8.8904 8.8913 9.1044 9.1060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3982-0.1736 ( 15191 PWs) bands (ev): -48.9571 -48.9571 -48.9570 -48.9570 -48.1728 -48.1728 -48.1530 -48.1530 -47.8931 -47.8931 -42.4706 -42.4706 -21.0352 -21.0339 -21.0309 -21.0285 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1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4415 0.1896 ( 15211 PWs) bands (ev): -48.9570 -48.9570 -48.9569 -48.9569 -48.1730 -48.1730 -48.1528 -48.1528 -47.8932 -47.8932 -42.4706 -42.4706 -21.0357 -21.0345 -21.0306 -21.0294 -20.8786 -20.8780 -20.8697 -20.8696 -20.8342 -20.8313 -20.8262 -20.8237 -20.2756 -20.2754 -20.2056 -20.2054 -20.0812 -20.0808 -20.0484 -20.0474 -20.0038 -20.0033 -19.9970 -19.9968 -19.9525 -19.9520 -19.7907 -19.7906 -19.7597 -19.7596 -7.0807 -7.0805 -7.0487 -7.0486 2.0907 2.0908 2.4723 2.4726 2.7916 2.7925 2.9784 2.9792 3.1550 3.1612 3.2429 3.2479 6.1047 6.1050 6.1357 6.1359 8.3184 8.3189 8.7320 8.7333 9.2426 9.2449 9.2952 9.2977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4415-0.3380 ( 15164 PWs) bands (ev): -48.9570 -48.9570 -48.9569 -48.9569 -48.1730 -48.1730 -48.1528 -48.1528 -47.8932 -47.8932 -42.4706 -42.4706 -21.0342 -21.0342 -21.0308 -21.0308 -20.8743 -20.8743 -20.8737 -20.8737 -20.8326 -20.8326 -20.8251 -20.8251 -20.2753 -20.2753 -20.2052 -20.2052 -20.0799 -20.0799 -20.0466 -20.0466 -20.0032 -20.0032 -19.9967 -19.9967 -19.9543 -19.9543 -19.7915 -19.7915 -19.7604 -19.7604 -7.0682 -7.0682 -7.0572 -7.0572 2.3903 2.3903 2.4313 2.4313 2.7771 2.7771 2.8157 2.8157 2.9401 2.9401 2.9902 2.9902 6.7562 6.7562 6.8486 6.8486 8.1777 8.1777 8.3387 8.3387 8.5219 8.5219 8.9893 8.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.8830 ev ! total energy = -542.15886267 Ry Harris-Foulkes estimate = -542.15886267 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -398.83078225 Ry hartree contribution = 213.04908722 Ry xc contribution = -88.84115641 Ry ewald contribution = -267.53597836 Ry smearing contrib. (-TS) = -0.00003287 Ry convergence has been achieved in 11 iterations Writing output data file Na5LiN2.save init_run : 22.52s CPU 32.39s WALL ( 1 calls) electrons : 526.97s CPU 538.60s WALL ( 1 calls) Called by init_run: wfcinit : 16.05s CPU 18.05s WALL ( 1 calls) potinit : 0.97s CPU 1.97s WALL ( 1 calls) Called by electrons: c_bands : 456.43s CPU 465.77s WALL ( 11 calls) sum_band : 68.77s CPU 69.25s WALL ( 11 calls) v_of_rho : 0.40s CPU 1.18s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.38s CPU 0.80s WALL ( 12 calls) newd : 1.39s CPU 1.56s WALL ( 12 calls) mix_rho : 0.36s CPU 1.32s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.05s CPU 1.45s WALL ( 1748 calls) cegterg : 444.55s CPU 453.60s WALL ( 836 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.72s WALL ( 836 calls) addusdens : 0.60s CPU 0.60s WALL ( 11 calls) Called by *egterg: h_psi : 291.40s CPU 294.31s WALL ( 3146 calls) s_psi : 15.11s CPU 15.20s WALL ( 3146 calls) g_psi : 0.73s CPU 0.76s WALL ( 2234 calls) cdiaghg : 65.90s CPU 65.93s WALL ( 3070 calls) cegterg:over : 33.54s CPU 33.08s WALL ( 2234 calls) cegterg:upda : 12.72s CPU 13.44s WALL ( 2234 calls) cegterg:last : 7.35s CPU 7.60s WALL ( 836 calls) Called by h_psi: h_psi:vloc : 252.55s CPU 254.39s WALL ( 3146 calls) h_psi:vnl : 37.67s CPU 38.52s WALL ( 3146 calls) add_vuspsi : 12.83s CPU 13.86s WALL ( 3146 calls) General routines calbec : 34.52s CPU 34.13s WALL ( 3982 calls) fft : 0.88s CPU 2.13s WALL ( 224 calls) fftw : 291.72s CPU 292.92s WALL ( 680356 calls) Parallel routines fft_scatter : 172.54s CPU 172.98s WALL ( 680580 calls) PWSCF : 9m37.95s CPU 10m45.57s WALL This run was terminated on: 5:53:45 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=