Program PWSCF v.5.1.1 starts on 29Dec2015 at 8:11: 4 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 28 8 2450 1076 166 Max 49 29 9 2457 1101 171 Sum 2325 1353 385 117697 52145 8095 bravais-lattice index = 14 lattice parameter (alat) = 9.4921 a.u. unit-cell volume = 1195.6465 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.492102 celldm(2)= 1.000000 celldm(3)= 1.398028 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.000873 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.000873 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.398028 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000873 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.715293 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6990139 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1788233), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3576467), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1788233), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.3576467), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333335 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333335 0.1788233), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333335 -0.3576467), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000002 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000002 0.1788233), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000002 -0.3576467), wk = 0.0069444 k( 13) = ( 0.1666667 0.0001455 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0001455 0.1788233), wk = 0.0277778 k( 15) = ( 0.1666667 0.0001455 -0.3576467), wk = 0.0138889 k( 16) = ( 0.1666667 0.1668122 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1668122 0.1788233), wk = 0.0277778 k( 18) = ( 0.1666667 0.1668122 -0.3576467), wk = 0.0138889 k( 19) = ( 0.1666667 0.3334789 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3334789 0.1788233), wk = 0.0277778 k( 21) = ( 0.1666667 0.3334789 -0.3576467), wk = 0.0138889 k( 22) = ( 0.1666667 -0.4998547 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.4998547 0.1788233), wk = 0.0277778 k( 24) = ( 0.1666667 -0.4998547 -0.3576467), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3331880 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3331880 0.1788233), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3331880 -0.3576467), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1665213 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1665213 0.1788233), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1665213 -0.3576467), wk = 0.0138889 k( 31) = ( 0.3333333 0.0002909 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0002909 0.1788233), wk = 0.0277778 k( 33) = ( 0.3333333 0.0002909 -0.3576467), wk = 0.0138889 k( 34) = ( 0.3333333 0.1669577 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1669577 0.1788233), wk = 0.0277778 k( 36) = ( 0.3333333 0.1669577 -0.3576467), wk = 0.0138889 k( 37) = ( 0.3333333 0.3336244 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3336244 0.1788233), wk = 0.0277778 k( 39) = ( 0.3333333 0.3336244 -0.3576467), wk = 0.0138889 k( 40) = ( 0.3333333 -0.4997093 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.4997093 0.1788233), wk = 0.0277778 k( 42) = ( 0.3333333 -0.4997093 -0.3576467), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3330425 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3330425 0.1788233), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3330425 -0.3576467), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1663758 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1663758 0.1788233), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1663758 -0.3576467), wk = 0.0138889 k( 49) = ( -0.5000000 -0.0004364 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.0004364 0.1788233), wk = 0.0138889 k( 51) = ( -0.5000000 -0.0004364 -0.3576467), wk = 0.0069444 k( 52) = ( -0.5000000 0.1662303 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1662303 0.1788233), wk = 0.0277778 k( 54) = ( -0.5000000 0.1662303 -0.3576467), wk = 0.0138889 k( 55) = ( -0.5000000 0.3328971 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3328971 0.1788233), wk = 0.0277778 k( 57) = ( -0.5000000 0.3328971 -0.3576467), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5004366 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5004366 0.1788233), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5004366 -0.3576467), 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 = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 40) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 42) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 51) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 54) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 57) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 117697 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 52145 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 296, 76) NL pseudopotentials 0.56 Mb ( 148, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2452) G-vector shells 0.01 Mb ( 1250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 296, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99515, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 64.0 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 121.6 secs total energy = -298.20411630 Ry Harris-Foulkes estimate = -299.47600630 Ry estimated scf accuracy < 3.16978645 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 1.1 total cpu time spent up to now is 148.7 secs total energy = -297.91825549 Ry Harris-Foulkes estimate = -298.38131018 Ry estimated scf accuracy < 0.79795317 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 4.7 total cpu time spent up to now is 214.3 secs total energy = -298.52569226 Ry Harris-Foulkes estimate = -298.83956604 Ry estimated scf accuracy < 0.91126159 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 1.0 total cpu time spent up to now is 240.9 secs total energy = -298.28055763 Ry Harris-Foulkes estimate = -298.55359898 Ry estimated scf accuracy < 0.35461785 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 4.0 total cpu time spent up to now is 302.7 secs total energy = -298.48187653 Ry Harris-Foulkes estimate = -299.12100476 Ry estimated scf accuracy < 1.73305101 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 3.8 total cpu time spent up to now is 350.0 secs total energy = -298.54294416 Ry Harris-Foulkes estimate = -298.62247059 Ry estimated scf accuracy < 0.22410102 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 2.5 total cpu time spent up to now is 381.3 secs total energy = -298.55690842 Ry Harris-Foulkes estimate = -298.56524538 Ry estimated scf accuracy < 0.05661398 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.85E-05, avg # of iterations = 4.8 total cpu time spent up to now is 429.1 secs total energy = -298.57274400 Ry Harris-Foulkes estimate = -298.57282964 Ry estimated scf accuracy < 0.00580844 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.08E-06, avg # of iterations = 10.2 total cpu time spent up to now is 489.2 secs total energy = -298.57219330 Ry Harris-Foulkes estimate = -298.57329167 Ry estimated scf accuracy < 0.00536973 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.39E-06, avg # of iterations = 1.0 total cpu time spent up to now is 515.8 secs total energy = -298.57081835 Ry Harris-Foulkes estimate = -298.57229488 Ry estimated scf accuracy < 0.00319755 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-06, avg # of iterations = 4.7 total cpu time spent up to now is 567.2 secs total energy = -298.57165103 Ry Harris-Foulkes estimate = -298.57164282 Ry estimated scf accuracy < 0.00000515 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.05E-09, avg # of iterations = 4.5 total cpu time spent up to now is 632.3 secs total energy = -298.57168120 Ry Harris-Foulkes estimate = -298.57167796 Ry estimated scf accuracy < 0.00006343 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 658.8 secs total energy = -298.57163214 Ry Harris-Foulkes estimate = -298.57168126 Ry estimated scf accuracy < 0.00006996 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 718.5 secs total energy = -298.57165327 Ry Harris-Foulkes estimate = -298.57167336 Ry estimated scf accuracy < 0.00004481 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.05E-09, avg # of iterations = 3.1 total cpu time spent up to now is 771.1 secs total energy = -298.57165970 Ry Harris-Foulkes estimate = -298.57165917 Ry estimated scf accuracy < 0.00000160 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 1.0 total cpu time spent up to now is 797.6 secs total energy = -298.57165865 Ry Harris-Foulkes estimate = -298.57165976 Ry estimated scf accuracy < 0.00000281 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 1.0 total cpu time spent up to now is 824.1 secs total energy = -298.57165838 Ry Harris-Foulkes estimate = -298.57165876 Ry estimated scf accuracy < 0.00000094 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 869.3 secs total energy = -298.57165874 Ry Harris-Foulkes estimate = -298.57165873 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 4.0 total cpu time spent up to now is 930.4 secs total energy = -298.57165869 Ry Harris-Foulkes estimate = -298.57165879 Ry estimated scf accuracy < 0.00000018 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 4.0 total cpu time spent up to now is 991.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6545 PWs) bands (ev): -19.4673 -19.4673 -19.2283 -19.2283 -17.1369 -17.1369 -16.7361 -16.7361 -16.6248 -16.6248 -16.6186 -16.6186 -16.6084 -16.6084 -16.5996 -16.5996 -8.2691 -8.2691 -6.8346 -6.8346 -5.8482 -5.8482 -4.8618 -4.8618 -4.7755 -4.7755 -4.7315 -4.7315 -4.3534 -4.3534 -4.2306 -4.2306 -1.9290 -1.9290 -1.9181 -1.9181 -1.9174 -1.9174 -1.3640 -1.3640 -1.3580 -1.3580 -1.0919 -1.0919 -0.8897 -0.8897 -0.8673 -0.8673 -0.8310 -0.8310 -0.7541 -0.7541 0.0897 0.0897 0.2424 0.2424 0.5221 0.5221 0.8119 0.8119 0.8827 0.8827 1.0787 1.0787 6.8507 6.8507 9.4708 9.4708 10.3311 10.3311 10.4445 10.4445 10.4621 10.4621 10.7490 10.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1788 ( 6527 PWs) bands (ev): -19.4362 -19.4362 -19.2680 -19.2680 -17.0722 -17.0722 -16.7858 -16.7857 -16.6239 -16.6221 -16.6195 -16.6186 -16.6107 -16.6099 -16.6094 -16.6077 -8.1215 -8.1214 -7.1808 -7.1804 -5.5611 -5.5604 -4.9391 -4.9390 -4.7389 -4.7327 -4.6597 -4.6538 -4.4377 -4.4342 -4.3078 -4.3052 -1.9062 -1.9038 -1.8901 -1.8891 -1.7929 -1.7917 -1.3375 -1.3357 -1.2830 -1.2813 -1.0737 -1.0714 -1.0019 -0.9995 -0.9839 -0.9816 -0.8810 -0.8655 -0.8355 -0.8238 0.1835 0.1885 0.3985 0.3987 0.5607 0.5657 0.6786 0.6881 0.8260 0.8361 0.9808 0.9814 7.1783 7.1783 9.0335 9.0338 10.1677 10.1826 10.5897 10.6088 10.7838 10.7904 10.8393 10.8565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3576 ( 6540 PWs) bands (ev): -19.3563 -19.3563 -19.3563 -19.3563 -16.9231 -16.9231 -16.9231 -16.9231 -16.6214 -16.6214 -16.6182 -16.6182 -16.6154 -16.6154 -16.6122 -16.6122 -7.7188 -7.7188 -7.7185 -7.7185 -5.1763 -5.1763 -5.1760 -5.1760 -4.6070 -4.6070 -4.6013 -4.6013 -4.4875 -4.4875 -4.4826 -4.4826 -1.8670 -1.8670 -1.8660 -1.8660 -1.4950 -1.4950 -1.4941 -1.4941 -1.1785 -1.1785 -1.1772 -1.1772 -0.9907 -0.9907 -0.9843 -0.9843 -0.9736 -0.9736 -0.9675 -0.9675 0.4133 0.4133 0.4223 0.4223 0.6457 0.6457 0.6526 0.6526 0.7542 0.7542 0.7561 0.7561 8.0233 8.0233 8.0233 8.0233 10.5515 10.5515 10.5669 10.5669 10.7496 10.7496 10.7623 10.7623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.0000 ( 6523 PWs) bands (ev): -19.4387 -19.4387 -19.2280 -19.2277 -17.1274 -17.1245 -16.7406 -16.7399 -16.6779 -16.6766 -16.6362 -16.6348 -16.6129 -16.6114 -16.6014 -16.6007 -8.1424 -8.1423 -6.8494 -6.8478 -5.8206 -5.8156 -4.8168 -4.8149 -4.8001 -4.7964 -4.7103 -4.7058 -4.3737 -4.3708 -4.2460 -4.2438 -2.0720 -2.0689 -1.8801 -1.8745 -1.8161 -1.8147 -1.3726 -1.3708 -1.3479 -1.3444 -1.1038 -1.0998 -1.0107 -0.9990 -0.8845 -0.8803 -0.8474 -0.8366 -0.7558 -0.7511 0.0915 0.0938 0.2783 0.2833 0.4797 0.4835 0.7506 0.7513 0.8416 0.8427 1.0093 1.0114 7.1296 7.1296 9.5721 9.5759 10.3053 10.3123 10.4476 10.4496 10.5326 10.5343 10.8753 10.8807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.1788 ( 6517 PWs) bands (ev): -19.4109 -19.4109 -19.2624 -19.2622 -17.0712 -17.0686 -16.8046 -16.8038 -16.6620 -16.6592 -16.6393 -16.6357 -16.6129 -16.6104 -16.6054 -16.6022 -8.0088 -8.0087 -7.1556 -7.1548 -5.5546 -5.5507 -4.9328 -4.9297 -4.7142 -4.7091 -4.6539 -4.6496 -4.4430 -4.4388 -4.3165 -4.3135 -2.0192 -2.0159 -1.8584 -1.8557 -1.7574 -1.7522 -1.3797 -1.3756 -1.3219 -1.3200 -1.1615 -1.1565 -1.0297 -1.0205 -0.9330 -0.9292 -0.8628 -0.8491 -0.8030 -0.7955 0.1492 0.1544 0.3846 0.3923 0.5653 0.5713 0.6219 0.6308 0.7488 0.7585 0.9797 0.9815 7.4287 7.4287 9.1647 9.1662 10.1584 10.1702 10.6079 10.6188 10.7750 10.7835 10.8580 10.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.3576 ( 6510 PWs) bands (ev): -19.3399 -19.3399 -19.3398 -19.3398 -16.9387 -16.9387 -16.9365 -16.9365 -16.6475 -16.6475 -16.6430 -16.6430 -16.6110 -16.6110 -16.6066 -16.6066 -7.6433 -7.6433 -7.6428 -7.6428 -5.1778 -5.1778 -5.1742 -5.1742 -4.5978 -4.5978 -4.5916 -4.5916 -4.4813 -4.4813 -4.4766 -4.4766 -1.8911 -1.8911 -1.8880 -1.8880 -1.6018 -1.6018 -1.5965 -1.5965 -1.2130 -1.2130 -1.2119 -1.2119 -0.9872 -0.9872 -0.9729 -0.9729 -0.8869 -0.8869 -0.8751 -0.8751 0.3499 0.3499 0.3593 0.3593 0.5564 0.5564 0.5667 0.5667 0.8181 0.8181 0.8221 0.8221 8.2132 8.2132 8.2135 8.2135 10.4654 10.4654 10.4775 10.4775 10.8527 10.8527 10.8656 10.8656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 6495 PWs) bands (ev): -19.3675 -19.3674 -19.2402 -19.2398 -17.0845 -17.0799 -16.8290 -16.8239 -16.7422 -16.7399 -16.6652 -16.6633 -16.6114 -16.6105 -16.6027 -16.6021 -7.8109 -7.8106 -7.0212 -7.0197 -5.6314 -5.6251 -4.9710 -4.9677 -4.6819 -4.6733 -4.5868 -4.5794 -4.4399 -4.4362 -4.2855 -4.2815 -2.1606 -2.1585 -1.7695 -1.7618 -1.7361 -1.7350 -1.5060 -1.5032 -1.3947 -1.3887 -1.3342 -1.3340 -1.1388 -1.1343 -0.8414 -0.8408 -0.8164 -0.8023 -0.7224 -0.7119 0.0797 0.0810 0.3690 0.3745 0.4953 0.5018 0.5966 0.5991 0.7682 0.7704 0.8308 0.8339 7.8483 7.8485 9.7261 9.7279 9.9532 9.9574 10.5168 10.5241 10.6346 10.6381 10.8302 10.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1788 ( 6505 PWs) bands (ev): -19.3497 -19.3497 -19.2598 -19.2595 -17.0537 -17.0497 -16.8821 -16.8809 -16.7123 -16.7110 -16.6687 -16.6659 -16.6108 -16.6092 -16.6049 -16.6025 -7.7246 -7.7244 -7.1864 -7.1856 -5.4647 -5.4594 -5.0060 -5.0047 -4.6357 -4.6297 -4.5844 -4.5790 -4.4753 -4.4708 -4.3421 -4.3384 -2.1515 -2.1495 -1.8547 -1.8522 -1.6843 -1.6784 -1.5705 -1.5667 -1.3418 -1.3406 -1.2723 -1.2682 -1.0909 -1.0837 -0.8833 -0.8777 -0.8403 -0.8305 -0.7731 -0.7660 0.1420 0.1466 0.3142 0.3198 0.4804 0.4891 0.5655 0.5741 0.7213 0.7230 0.9442 0.9455 8.0807 8.0809 9.4966 9.4992 9.8810 9.8845 10.4127 10.4139 10.7009 10.7084 10.9698 10.9725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.3576 ( 6508 PWs) bands (ev): -19.3057 -19.3057 -19.3056 -19.3056 -16.9750 -16.9750 -16.9727 -16.9727 -16.6828 -16.6828 -16.6797 -16.6797 -16.6086 -16.6086 -16.6056 -16.6056 -7.4889 -7.4889 -7.4885 -7.4885 -5.1792 -5.1792 -5.1752 -5.1752 -4.5657 -4.5657 -4.5604 -4.5604 -4.4731 -4.4731 -4.4692 -4.4692 -2.0498 -2.0498 -2.0475 -2.0475 -1.6004 -1.6004 -1.5962 -1.5962 -1.2753 -1.2753 -1.2744 -1.2744 -0.9762 -0.9762 -0.9634 -0.9634 -0.8535 -0.8535 -0.8431 -0.8431 0.2758 0.2758 0.2857 0.2857 0.4150 0.4150 0.4248 0.4248 0.9053 0.9053 0.9076 0.9076 8.7097 8.7097 8.7108 8.7108 10.1754 10.1754 10.1813 10.1813 10.8400 10.8400 10.8436 10.8436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.0000 ( 6508 PWs) bands (ev): -19.2993 -19.2993 -19.2781 -19.2781 -17.0016 -17.0016 -16.9572 -16.9572 -16.7460 -16.7460 -16.6768 -16.6768 -16.6105 -16.6105 -16.6028 -16.6028 -7.4130 -7.4130 -7.3646 -7.3646 -5.3988 -5.3988 -5.1486 -5.1486 -4.5658 -4.5658 -4.5435 -4.5435 -4.4615 -4.4615 -4.3321 -4.3321 -2.1170 -2.1170 -1.8584 -1.8584 -1.6645 -1.6645 -1.6207 -1.6207 -1.4625 -1.4625 -1.2857 -1.2857 -1.2516 -1.2516 -0.8491 -0.8491 -0.7628 -0.7628 -0.7363 -0.7363 0.1316 0.1316 0.4063 0.4063 0.5504 0.5504 0.5690 0.5690 0.6752 0.6752 0.7036 0.7036 8.7653 8.7653 8.8497 8.8497 10.0045 10.0045 10.6224 10.6224 10.8733 10.8734 10.9866 10.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.1788 ( 6510 PWs) bands (ev): -19.2958 -19.2958 -19.2809 -19.2808 -17.0026 -17.0021 -16.9739 -16.9732 -16.7264 -16.7258 -16.6807 -16.6792 -16.6102 -16.6088 -16.6048 -16.6027 -7.4162 -7.4161 -7.3827 -7.3826 -5.3216 -5.3204 -5.1324 -5.1319 -4.5559 -4.5543 -4.5440 -4.5430 -4.4868 -4.4836 -4.3764 -4.3759 -2.1469 -2.1458 -2.0175 -2.0160 -1.6084 -1.6081 -1.5821 -1.5807 -1.3532 -1.3523 -1.2621 -1.2596 -1.2090 -1.2084 -0.8905 -0.8838 -0.8190 -0.8120 -0.7835 -0.7835 0.1970 0.1991 0.3380 0.3419 0.3986 0.3986 0.4420 0.4441 0.8485 0.8501 0.8551 0.8570 8.9310 8.9322 8.9710 8.9711 9.8660 9.8709 10.3213 10.3245 10.7002 10.7027 10.7285 10.7320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.3576 ( 6496 PWs) bands (ev): -19.2880 -19.2880 -19.2879 -19.2879 -16.9961 -16.9961 -16.9953 -16.9953 -16.6963 -16.6963 -16.6946 -16.6946 -16.6079 -16.6079 -16.6054 -16.6054 -7.4098 -7.4098 -7.4098 -7.4098 -5.1792 -5.1792 -5.1777 -5.1777 -4.5389 -4.5389 -4.5367 -4.5367 -4.4720 -4.4720 -4.4717 -4.4717 -2.1521 -2.1521 -2.1506 -2.1506 -1.5384 -1.5384 -1.5372 -1.5372 -1.3015 -1.3015 -1.3006 -1.3006 -1.0148 -1.0148 -1.0098 -1.0098 -0.8560 -0.8560 -0.8519 -0.8519 0.2619 0.2619 0.2702 0.2702 0.3570 0.3570 0.3631 0.3631 0.9397 0.9397 0.9413 0.9413 9.1780 9.1780 9.1799 9.1799 9.7753 9.7753 9.7763 9.7763 10.6179 10.6179 10.6186 10.6186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001-0.0000 ( 6523 PWs) bands (ev): -19.4387 -19.4387 -19.2280 -19.2277 -17.1274 -17.1245 -16.7406 -16.7399 -16.6779 -16.6766 -16.6362 -16.6348 -16.6129 -16.6114 -16.6014 -16.6007 -8.1424 -8.1423 -6.8494 -6.8478 -5.8206 -5.8156 -4.8168 -4.8149 -4.8001 -4.7964 -4.7103 -4.7058 -4.3737 -4.3708 -4.2460 -4.2438 -2.0720 -2.0689 -1.8801 -1.8745 -1.8161 -1.8147 -1.3726 -1.3708 -1.3479 -1.3444 -1.1038 -1.0998 -1.0107 -0.9990 -0.8845 -0.8803 -0.8474 -0.8366 -0.7558 -0.7511 0.0915 0.0938 0.2783 0.2833 0.4797 0.4835 0.7506 0.7513 0.8416 0.8427 1.0093 1.0114 7.1296 7.1296 9.5721 9.5759 10.3053 10.3123 10.4477 10.4496 10.5326 10.5343 10.8769 10.8810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.1788 ( 6517 PWs) bands (ev): -19.4109 -19.4109 -19.2624 -19.2622 -17.0712 -17.0686 -16.8046 -16.8038 -16.6620 -16.6592 -16.6393 -16.6357 -16.6129 -16.6104 -16.6054 -16.6022 -8.0088 -8.0087 -7.1556 -7.1548 -5.5546 -5.5507 -4.9328 -4.9297 -4.7142 -4.7091 -4.6539 -4.6496 -4.4430 -4.4388 -4.3165 -4.3135 -2.0192 -2.0159 -1.8584 -1.8557 -1.7574 -1.7522 -1.3797 -1.3756 -1.3219 -1.3200 -1.1615 -1.1565 -1.0297 -1.0205 -0.9330 -0.9292 -0.8628 -0.8491 -0.8030 -0.7955 0.1492 0.1544 0.3846 0.3923 0.5653 0.5713 0.6219 0.6308 0.7488 0.7585 0.9797 0.9815 7.4287 7.4287 9.1647 9.1662 10.1584 10.1702 10.6079 10.6187 10.7750 10.7835 10.8580 10.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001-0.3576 ( 6510 PWs) bands (ev): -19.3399 -19.3399 -19.3398 -19.3398 -16.9387 -16.9387 -16.9365 -16.9365 -16.6475 -16.6475 -16.6430 -16.6430 -16.6110 -16.6110 -16.6066 -16.6066 -7.6433 -7.6433 -7.6428 -7.6428 -5.1778 -5.1778 -5.1742 -5.1742 -4.5978 -4.5978 -4.5916 -4.5916 -4.4813 -4.4813 -4.4766 -4.4766 -1.8911 -1.8911 -1.8880 -1.8880 -1.6018 -1.6018 -1.5965 -1.5965 -1.2130 -1.2130 -1.2119 -1.2119 -0.9872 -0.9872 -0.9729 -0.9729 -0.8869 -0.8869 -0.8751 -0.8751 0.3499 0.3499 0.3593 0.3593 0.5564 0.5564 0.5667 0.5667 0.8181 0.8181 0.8221 0.8221 8.2132 8.2132 8.2135 8.2135 10.4654 10.4654 10.4775 10.4775 10.8527 10.8527 10.8656 10.8656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.0000 ( 6523 PWs) bands (ev): -19.4122 -19.4121 -19.2240 -19.2237 -17.1208 -17.1170 -16.7422 -16.7419 -16.7301 -16.7286 -16.6423 -16.6394 -16.6227 -16.6223 -16.6072 -16.6072 -8.0167 -8.0166 -6.8358 -6.8334 -5.8189 -5.8125 -4.9466 -4.9456 -4.7353 -4.7316 -4.6037 -4.6000 -4.3499 -4.3496 -4.2803 -4.2769 -2.0201 -2.0140 -1.9525 -1.9418 -1.8694 -1.8660 -1.3714 -1.3705 -1.3013 -1.2948 -1.1300 -1.1291 -1.0613 -1.0545 -0.9612 -0.9509 -0.9239 -0.9062 -0.6773 -0.6713 0.0813 0.0854 0.3467 0.3549 0.4195 0.4225 0.6993 0.7003 0.7928 0.7957 0.9525 0.9571 7.3945 7.3945 9.7982 9.8049 10.2826 10.2859 10.4317 10.4353 10.4900 10.4951 10.9848 10.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.1788 ( 6509 PWs) bands (ev): -19.3870 -19.3869 -19.2544 -19.2540 -17.0711 -17.0675 -16.8249 -16.8230 -16.6910 -16.6877 -16.6498 -16.6461 -16.6207 -16.6162 -16.6100 -16.6064 -7.8943 -7.8941 -7.1127 -7.1115 -5.5699 -5.5650 -4.9953 -4.9941 -4.6992 -4.6982 -4.5706 -4.5698 -4.4254 -4.4240 -4.3330 -4.3298 -1.9995 -1.9970 -1.8721 -1.8683 -1.8211 -1.8193 -1.4600 -1.4568 -1.3508 -1.3498 -1.1722 -1.1673 -1.0319 -1.0188 -0.9402 -0.9373 -0.8691 -0.8544 -0.7515 -0.7445 0.1291 0.1377 0.3527 0.3616 0.5332 0.5369 0.6008 0.6051 0.7221 0.7293 0.9439 0.9447 7.6760 7.6760 9.3398 9.3416 10.2864 10.2968 10.4971 10.5014 10.8088 10.8141 10.8880 10.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.3576 ( 6496 PWs) bands (ev): -19.3232 -19.3232 -19.3230 -19.3230 -16.9520 -16.9520 -16.9488 -16.9488 -16.6672 -16.6672 -16.6614 -16.6614 -16.6149 -16.6149 -16.6095 -16.6095 -7.5591 -7.5591 -7.5585 -7.5585 -5.2091 -5.2091 -5.2052 -5.2052 -4.5857 -4.5857 -4.5820 -4.5820 -4.4574 -4.4574 -4.4524 -4.4524 -1.8670 -1.8670 -1.8637 -1.8637 -1.7170 -1.7170 -1.7141 -1.7141 -1.2658 -1.2658 -1.2637 -1.2637 -0.9309 -0.9309 -0.9239 -0.9239 -0.8509 -0.8509 -0.8457 -0.8457 0.2852 0.2852 0.2945 0.2945 0.5232 0.5232 0.5332 0.5332 0.8247 0.8247 0.8262 0.8262 8.4209 8.4209 8.4213 8.4213 10.5574 10.5574 10.5670 10.5670 10.8151 10.8151 10.8226 10.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335-0.0000 ( 6501 PWs) bands (ev): -19.3453 -19.3452 -19.2291 -19.2286 -17.0870 -17.0821 -16.8585 -16.8547 -16.7466 -16.7451 -16.6735 -16.6702 -16.6274 -16.6271 -16.6119 -16.6117 -7.6885 -7.6883 -6.9458 -6.9438 -5.7020 -5.6947 -5.1466 -5.1439 -4.5945 -4.5888 -4.4756 -4.4699 -4.3768 -4.3762 -4.2940 -4.2897 -2.1010 -2.0998 -1.8756 -1.8746 -1.8255 -1.8211 -1.5383 -1.5358 -1.3615 -1.3574 -1.2995 -1.2918 -1.1111 -1.1101 -0.9484 -0.9375 -0.9352 -0.9312 -0.6665 -0.6587 0.1038 0.1072 0.3908 0.4008 0.4774 0.4874 0.5528 0.5554 0.7145 0.7192 0.8025 0.8093 8.0720 8.0723 9.9089 9.9100 10.1061 10.1117 10.2927 10.3005 10.6820 10.6845 10.8438 10.8470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335 0.1788 ( 6509 PWs) bands (ev): -19.3290 -19.3289 -19.2469 -19.2465 -17.0586 -17.0540 -16.9028 -16.9003 -16.7251 -16.7231 -16.6794 -16.6757 -16.6259 -16.6226 -16.6145 -16.6116 -7.6070 -7.6067 -7.1014 -7.1001 -5.5465 -5.5402 -5.1632 -5.1607 -4.5796 -4.5763 -4.4762 -4.4743 -4.4217 -4.4201 -4.3300 -4.3264 -2.1069 -2.1056 -1.8387 -1.8362 -1.8033 -1.7989 -1.6602 -1.6568 -1.3857 -1.3841 -1.2307 -1.2283 -1.1102 -1.0991 -0.8989 -0.8923 -0.8787 -0.8680 -0.7338 -0.7255 0.1487 0.1571 0.2802 0.2885 0.4218 0.4236 0.5838 0.5860 0.7044 0.7053 0.8899 0.8914 8.3036 8.3040 9.6634 9.6663 10.0220 10.0254 10.4688 10.4735 10.6702 10.6749 10.9195 10.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335-0.3576 ( 6500 PWs) bands (ev): -19.2887 -19.2887 -19.2885 -19.2885 -16.9863 -16.9863 -16.9828 -16.9828 -16.6978 -16.6978 -16.6933 -16.6933 -16.6201 -16.6201 -16.6154 -16.6154 -7.3851 -7.3851 -7.3845 -7.3845 -5.2913 -5.2913 -5.2870 -5.2870 -4.5312 -4.5312 -4.5276 -4.5276 -4.4099 -4.4099 -4.4041 -4.4041 -2.0162 -2.0162 -2.0137 -2.0137 -1.6932 -1.6932 -1.6898 -1.6898 -1.3532 -1.3532 -1.3504 -1.3504 -0.9146 -0.9146 -0.9030 -0.9030 -0.8374 -0.8374 -0.8276 -0.8276 0.2127 0.2127 0.2198 0.2198 0.4208 0.4208 0.4283 0.4283 0.8674 0.8674 0.8683 0.8683 8.9221 8.9221 8.9236 8.9236 10.2659 10.2659 10.2718 10.2718 10.8756 10.8756 10.8823 10.8823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4999 0.0000 ( 6490 PWs) bands (ev): -19.2811 -19.2810 -19.2618 -19.2616 -17.0138 -17.0111 -16.9771 -16.9755 -16.7501 -16.7493 -16.6869 -16.6846 -16.6304 -16.6296 -16.6119 -16.6118 -7.3040 -7.3032 -7.2516 -7.2512 -5.5322 -5.5273 -5.3055 -5.3040 -4.5083 -4.5067 -4.4386 -4.4370 -4.3917 -4.3894 -4.2854 -4.2836 -2.1052 -2.1041 -1.8646 -1.8615 -1.7669 -1.7630 -1.7190 -1.7143 -1.4564 -1.4538 -1.2524 -1.2510 -1.1635 -1.1611 -0.9319 -0.9261 -0.8864 -0.8789 -0.7820 -0.7727 0.1838 0.1856 0.4021 0.4031 0.5507 0.5568 0.5605 0.5640 0.6197 0.6229 0.6677 0.6724 8.9461 8.9468 9.0003 9.0006 10.0095 10.0146 10.5102 10.5124 10.8890 10.8932 10.9512 10.9564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4999 0.1788 ( 6505 PWs) bands (ev): -19.2780 -19.2779 -19.2643 -19.2641 -17.0137 -17.0112 -16.9892 -16.9874 -16.7348 -16.7334 -16.6915 -16.6890 -16.6287 -16.6260 -16.6155 -16.6127 -7.3045 -7.3039 -7.2681 -7.2678 -5.4638 -5.4593 -5.2956 -5.2946 -4.5044 -4.5025 -4.4411 -4.4390 -4.4105 -4.4080 -4.3275 -4.3251 -2.1307 -2.1295 -2.0038 -2.0011 -1.7203 -1.7168 -1.6463 -1.6427 -1.3791 -1.3756 -1.3192 -1.3145 -1.1387 -1.1325 -0.9005 -0.8935 -0.8745 -0.8700 -0.7836 -0.7784 0.2145 0.2180 0.3062 0.3104 0.3611 0.3639 0.4485 0.4521 0.8016 0.8022 0.8258 0.8281 9.0875 9.0892 9.1637 9.1644 9.8860 9.8901 10.5017 10.5029 10.5661 10.5679 10.9642 10.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4999-0.3576 ( 6498 PWs) bands (ev): -19.2709 -19.2709 -19.2706 -19.2706 -17.0075 -17.0075 -17.0045 -17.0045 -16.7085 -16.7085 -16.7056 -16.7056 -16.6226 -16.6226 -16.6184 -16.6184 -7.2946 -7.2946 -7.2942 -7.2942 -5.3406 -5.3406 -5.3365 -5.3365 -4.4730 -4.4730 -4.4688 -4.4688 -4.4017 -4.4017 -4.3965 -4.3965 -2.1305 -2.1305 -2.1282 -2.1282 -1.6004 -1.6004 -1.5975 -1.5975 -1.4060 -1.4060 -1.4016 -1.4016 -0.9843 -0.9843 -0.9747 -0.9747 -0.8143 -0.8143 -0.8057 -0.8057 0.2065 0.2065 0.2143 0.2143 0.3597 0.3597 0.3661 0.3661 0.8944 0.8944 0.8963 0.8963 9.3639 9.3639 9.3663 9.3663 9.8733 9.8733 9.8749 9.8749 10.7127 10.7127 10.7141 10.7141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3332 0.0000 ( 6507 PWs) bands (ev): -19.3419 -19.3418 -19.2330 -19.2326 -17.0853 -17.0803 -16.8531 -16.8495 -16.7485 -16.7464 -16.6752 -16.6711 -16.6338 -16.6328 -16.6093 -16.6091 -7.6908 -7.6906 -6.9319 -6.9303 -5.7536 -5.7462 -5.0906 -5.0893 -4.6102 -4.6027 -4.5124 -4.5051 -4.4071 -4.4013 -4.2281 -4.2256 -2.1770 -2.1725 -1.8124 -1.8022 -1.7778 -1.7732 -1.5016 -1.4982 -1.4345 -1.4255 -1.2538 -1.2533 -1.1120 -1.1079 -0.9191 -0.9121 -0.9080 -0.9034 -0.8031 -0.8004 0.1789 0.1842 0.3732 0.3832 0.4422 0.4525 0.5876 0.5897 0.6887 0.6910 0.8112 0.8127 8.0839 8.0841 9.6165 9.6183 9.9717 9.9763 10.5622 10.5718 10.7709 10.7761 10.8022 10.8072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3332 0.1788 ( 6502 PWs) bands (ev): -19.3266 -19.3265 -19.2496 -19.2493 -17.0580 -17.0534 -16.9022 -16.8998 -16.7213 -16.7199 -16.6785 -16.6747 -16.6315 -16.6285 -16.6141 -16.6108 -7.6098 -7.6096 -7.0964 -7.0955 -5.5831 -5.5766 -5.1311 -5.1279 -4.5719 -4.5657 -4.5066 -4.4999 -4.4345 -4.4281 -4.2906 -4.2872 -2.1705 -2.1670 -1.8842 -1.8810 -1.6999 -1.6905 -1.6233 -1.6196 -1.3333 -1.3294 -1.2774 -1.2750 -1.1112 -1.1080 -0.9490 -0.9452 -0.8416 -0.8394 -0.7650 -0.7630 0.1350 0.1387 0.3125 0.3175 0.4427 0.4506 0.5476 0.5569 0.6943 0.6976 0.9073 0.9095 8.3003 8.3004 9.5368 9.5388 9.8388 9.8422 10.5379 10.5417 10.7441 10.7534 10.9455 10.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3332-0.3576 ( 6506 PWs) bands (ev): -19.2888 -19.2888 -19.2885 -19.2885 -16.9875 -16.9875 -16.9839 -16.9839 -16.6928 -16.6928 -16.6890 -16.6890 -16.6235 -16.6235 -16.6188 -16.6188 -7.3873 -7.3873 -7.3868 -7.3868 -5.3006 -5.3006 -5.2950 -5.2950 -4.5012 -4.5012 -4.4947 -4.4947 -4.4229 -4.4229 -4.4179 -4.4179 -2.0771 -2.0771 -2.0736 -2.0736 -1.6045 -1.6045 -1.5986 -1.5986 -1.3571 -1.3571 -1.3524 -1.3524 -0.9987 -0.9987 -0.9883 -0.9883 -0.7831 -0.7831 -0.7742 -0.7742 0.2019 0.2019 0.2093 0.2093 0.4180 0.4180 0.4254 0.4254 0.8815 0.8815 0.8846 0.8846 8.8720 8.8720 8.8733 8.8733 10.1887 10.1887 10.1966 10.1966 10.8792 10.8792 10.8834 10.8834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1665-0.0000 ( 6517 PWs) bands (ev): -19.4104 -19.4104 -19.2264 -19.2260 -17.1195 -17.1156 -16.7436 -16.7436 -16.7158 -16.7157 -16.6483 -16.6428 -16.6340 -16.6338 -16.6042 -16.6038 -8.0173 -8.0172 -6.8253 -6.8232 -5.8503 -5.8430 -4.8949 -4.8949 -4.7430 -4.7351 -4.6495 -4.6418 -4.3940 -4.3883 -4.2179 -4.2177 -2.1406 -2.1347 -1.8772 -1.8639 -1.7597 -1.7592 -1.3671 -1.3569 -1.3396 -1.3391 -1.1704 -1.1688 -0.9869 -0.9835 -0.9333 -0.9166 -0.9039 -0.8897 -0.8156 -0.8136 0.1653 0.1694 0.2875 0.2922 0.4217 0.4298 0.7227 0.7232 0.7733 0.7739 0.9560 0.9562 7.3957 7.3957 9.5308 9.5310 10.2894 10.2938 10.4990 10.5067 10.5541 10.5659 10.7758 10.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1665 0.1788 ( 6512 PWs) bands (ev): -19.3857 -19.3856 -19.2559 -19.2556 -17.0709 -17.0671 -16.8253 -16.8234 -16.6792 -16.6774 -16.6501 -16.6458 -16.6315 -16.6273 -16.6099 -16.6058 -7.8955 -7.8954 -7.1106 -7.1098 -5.5910 -5.5850 -4.9813 -4.9767 -4.6751 -4.6739 -4.6092 -4.6050 -4.4458 -4.4393 -4.2905 -4.2876 -2.1023 -2.0975 -1.8508 -1.8473 -1.7233 -1.7161 -1.4595 -1.4587 -1.3012 -1.2968 -1.1712 -1.1629 -1.0948 -1.0925 -0.9570 -0.9521 -0.8325 -0.8279 -0.7822 -0.7794 0.1173 0.1195 0.3917 0.3991 0.5589 0.5632 0.5701 0.5802 0.6897 0.6984 0.9649 0.9676 7.6681 7.6682 9.2366 9.2375 10.0679 10.0773 10.6419 10.6447 10.7605 10.7780 10.8348 10.8370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1665-0.3576 ( 6492 PWs) bands (ev): -19.3233 -19.3233 -19.3231 -19.3231 -16.9532 -16.9532 -16.9500 -16.9500 -16.6595 -16.6595 -16.6544 -16.6544 -16.6210 -16.6210 -16.6153 -16.6153 -7.5610 -7.5610 -7.5605 -7.5605 -5.2200 -5.2200 -5.2143 -5.2143 -4.5743 -4.5743 -4.5663 -4.5663 -4.4516 -4.4516 -4.4465 -4.4465 -1.9574 -1.9574 -1.9527 -1.9527 -1.6107 -1.6107 -1.6024 -1.6024 -1.2580 -1.2580 -1.2554 -1.2554 -1.0141 -1.0141 -1.0010 -1.0010 -0.8051 -0.8051 -0.7957 -0.7957 0.2738 0.2738 0.2805 0.2805 0.5224 0.5224 0.5308 0.5308 0.8397 0.8397 0.8443 0.8443 8.3856 8.3856 8.3863 8.3863 10.3467 10.3467 10.3592 10.3592 10.9439 10.9439 10.9566 10.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0003-0.0000 ( 6495 PWs) bands (ev): -19.3675 -19.3674 -19.2402 -19.2398 -17.0845 -17.0799 -16.8290 -16.8239 -16.7422 -16.7399 -16.6652 -16.6633 -16.6114 -16.6105 -16.6027 -16.6021 -7.8109 -7.8106 -7.0212 -7.0197 -5.6314 -5.6251 -4.9710 -4.9677 -4.6819 -4.6733 -4.5868 -4.5794 -4.4399 -4.4362 -4.2855 -4.2815 -2.1606 -2.1585 -1.7695 -1.7618 -1.7361 -1.7350 -1.5060 -1.5032 -1.3947 -1.3887 -1.3342 -1.3340 -1.1388 -1.1343 -0.8414 -0.8408 -0.8164 -0.8023 -0.7224 -0.7119 0.0797 0.0810 0.3690 0.3745 0.4953 0.5018 0.5966 0.5991 0.7682 0.7704 0.8308 0.8339 7.8483 7.8485 9.7261 9.7279 9.9532 9.9574 10.5168 10.5241 10.6346 10.6381 10.8302 10.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0003 0.1788 ( 6505 PWs) bands (ev): -19.3497 -19.3497 -19.2598 -19.2595 -17.0537 -17.0497 -16.8821 -16.8809 -16.7123 -16.7110 -16.6687 -16.6659 -16.6108 -16.6092 -16.6049 -16.6025 -7.7246 -7.7244 -7.1864 -7.1856 -5.4647 -5.4594 -5.0060 -5.0047 -4.6357 -4.6297 -4.5844 -4.5790 -4.4753 -4.4708 -4.3421 -4.3384 -2.1515 -2.1495 -1.8547 -1.8522 -1.6843 -1.6784 -1.5705 -1.5667 -1.3418 -1.3406 -1.2723 -1.2682 -1.0909 -1.0837 -0.8833 -0.8777 -0.8403 -0.8305 -0.7731 -0.7660 0.1420 0.1466 0.3142 0.3198 0.4804 0.4891 0.5655 0.5741 0.7213 0.7230 0.9442 0.9455 8.0807 8.0809 9.4966 9.4992 9.8810 9.8845 10.4127 10.4139 10.7009 10.7084 10.9697 10.9725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0003-0.3576 ( 6508 PWs) bands (ev): -19.3057 -19.3057 -19.3056 -19.3056 -16.9750 -16.9750 -16.9727 -16.9727 -16.6828 -16.6828 -16.6797 -16.6797 -16.6086 -16.6086 -16.6056 -16.6056 -7.4889 -7.4889 -7.4885 -7.4885 -5.1792 -5.1792 -5.1752 -5.1752 -4.5657 -4.5657 -4.5604 -4.5604 -4.4731 -4.4731 -4.4692 -4.4692 -2.0498 -2.0498 -2.0475 -2.0475 -1.6004 -1.6004 -1.5962 -1.5962 -1.2753 -1.2753 -1.2744 -1.2744 -0.9762 -0.9762 -0.9634 -0.9634 -0.8535 -0.8535 -0.8431 -0.8431 0.2758 0.2758 0.2857 0.2857 0.4150 0.4150 0.4248 0.4248 0.9053 0.9053 0.9076 0.9076 8.7097 8.7097 8.7108 8.7108 10.1754 10.1754 10.1813 10.1813 10.8400 10.8400 10.8436 10.8436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1670-0.0000 ( 6501 PWs) bands (ev): -19.3453 -19.3452 -19.2291 -19.2286 -17.0870 -17.0821 -16.8585 -16.8547 -16.7466 -16.7451 -16.6735 -16.6702 -16.6274 -16.6271 -16.6119 -16.6117 -7.6885 -7.6883 -6.9458 -6.9438 -5.7020 -5.6947 -5.1466 -5.1439 -4.5945 -4.5888 -4.4756 -4.4699 -4.3768 -4.3762 -4.2940 -4.2897 -2.1010 -2.0998 -1.8756 -1.8746 -1.8255 -1.8211 -1.5383 -1.5358 -1.3615 -1.3574 -1.2995 -1.2918 -1.1111 -1.1101 -0.9484 -0.9375 -0.9352 -0.9312 -0.6665 -0.6587 0.1038 0.1072 0.3908 0.4008 0.4774 0.4874 0.5528 0.5554 0.7145 0.7192 0.8025 0.8093 8.0720 8.0723 9.9089 9.9100 10.1061 10.1117 10.2927 10.3005 10.6820 10.6846 10.8438 10.8470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1670 0.1788 ( 6509 PWs) bands (ev): -19.3290 -19.3289 -19.2469 -19.2465 -17.0586 -17.0540 -16.9028 -16.9003 -16.7251 -16.7231 -16.6794 -16.6757 -16.6259 -16.6226 -16.6145 -16.6116 -7.6070 -7.6067 -7.1014 -7.1001 -5.5465 -5.5402 -5.1632 -5.1607 -4.5796 -4.5763 -4.4762 -4.4743 -4.4217 -4.4201 -4.3300 -4.3264 -2.1069 -2.1056 -1.8387 -1.8362 -1.8033 -1.7989 -1.6602 -1.6568 -1.3857 -1.3841 -1.2307 -1.2283 -1.1102 -1.0991 -0.8989 -0.8923 -0.8787 -0.8680 -0.7338 -0.7255 0.1487 0.1571 0.2802 0.2885 0.4218 0.4236 0.5838 0.5860 0.7044 0.7053 0.8899 0.8914 8.3036 8.3040 9.6634 9.6663 10.0220 10.0254 10.4688 10.4735 10.6702 10.6749 10.9195 10.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1670-0.3576 ( 6500 PWs) bands (ev): -19.2887 -19.2887 -19.2885 -19.2885 -16.9863 -16.9863 -16.9828 -16.9828 -16.6978 -16.6978 -16.6933 -16.6933 -16.6201 -16.6201 -16.6154 -16.6154 -7.3851 -7.3851 -7.3845 -7.3845 -5.2913 -5.2913 -5.2870 -5.2870 -4.5312 -4.5312 -4.5276 -4.5276 -4.4099 -4.4099 -4.4041 -4.4041 -2.0162 -2.0162 -2.0137 -2.0137 -1.6932 -1.6932 -1.6898 -1.6898 -1.3532 -1.3532 -1.3504 -1.3504 -0.9146 -0.9146 -0.9030 -0.9030 -0.8374 -0.8374 -0.8276 -0.8276 0.2127 0.2127 0.2198 0.2198 0.4208 0.4208 0.4283 0.4283 0.8674 0.8674 0.8683 0.8683 8.9221 8.9221 8.9236 8.9236 10.2659 10.2659 10.2718 10.2718 10.8756 10.8756 10.8823 10.8823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336-0.0000 ( 6496 PWs) bands (ev): -19.2905 -19.2905 -19.2155 -19.2151 -17.0809 -17.0759 -16.9406 -16.9398 -16.7521 -16.7517 -16.7006 -16.6958 -16.6486 -16.6484 -16.6221 -16.6220 -7.3749 -7.3747 -6.8549 -6.8525 -5.8054 -5.7972 -5.4296 -5.4265 -4.4573 -4.4543 -4.3207 -4.3157 -4.2937 -4.2919 -4.2538 -4.2506 -2.0526 -2.0491 -1.9807 -1.9740 -1.8725 -1.8669 -1.6449 -1.6445 -1.4154 -1.4061 -1.3583 -1.3528 -1.1676 -1.1586 -1.0509 -1.0506 -0.9658 -0.9627 -0.7109 -0.7059 0.1631 0.1649 0.4117 0.4154 0.4203 0.4206 0.5465 0.5511 0.6521 0.6567 0.7281 0.7352 8.6361 8.6363 9.9486 9.9507 10.1203 10.1329 10.4008 10.4053 10.5441 10.5468 11.0211 11.0219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336 0.1788 ( 6489 PWs) bands (ev): -19.2798 -19.2796 -19.2267 -19.2263 -17.0627 -17.0577 -16.9650 -16.9621 -16.7430 -16.7414 -16.7077 -16.7031 -16.6453 -16.6410 -16.6264 -16.6232 -7.3149 -7.3145 -6.9581 -6.9563 -5.6989 -5.6917 -5.4402 -5.4373 -4.4534 -4.4521 -4.3457 -4.3444 -4.3280 -4.3258 -4.2691 -4.2662 -2.0639 -2.0578 -1.9430 -1.9360 -1.8193 -1.8152 -1.7545 -1.7517 -1.5378 -1.5344 -1.2439 -1.2402 -1.1753 -1.1681 -0.9965 -0.9904 -0.8233 -0.8172 -0.7698 -0.7654 0.2260 0.2317 0.2356 0.2411 0.3172 0.3204 0.5844 0.5867 0.6981 0.6994 0.7804 0.7837 8.8500 8.8510 9.9482 9.9549 10.0485 10.0517 10.5096 10.5141 10.6734 10.6773 10.9589 10.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336-0.3576 ( 6496 PWs) bands (ev): -19.2535 -19.2535 -19.2532 -19.2532 -17.0165 -17.0165 -17.0119 -17.0119 -16.7249 -16.7249 -16.7206 -16.7206 -16.6355 -16.6355 -16.6301 -16.6301 -7.1550 -7.1550 -7.1540 -7.1540 -5.5239 -5.5239 -5.5191 -5.5191 -4.4262 -4.4262 -4.4230 -4.4230 -4.3122 -4.3122 -4.3057 -4.3057 -2.0101 -2.0101 -2.0062 -2.0062 -1.7846 -1.7846 -1.7774 -1.7774 -1.4721 -1.4721 -1.4670 -1.4670 -0.9522 -0.9522 -0.9408 -0.9408 -0.7976 -0.7976 -0.7897 -0.7897 0.1620 0.1620 0.1680 0.1680 0.4133 0.4133 0.4212 0.4212 0.7971 0.7971 0.7992 0.7992 9.4009 9.4009 9.4041 9.4041 10.3460 10.3460 10.3518 10.3518 10.8755 10.8756 10.8797 10.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4997 0.0000 ( 6498 PWs) bands (ev): -19.2428 -19.2427 -19.2281 -19.2279 -17.0414 -17.0378 -17.0233 -17.0217 -16.7558 -16.7555 -16.7149 -16.7110 -16.6550 -16.6547 -16.6247 -16.6246 -7.0462 -7.0447 -6.9906 -6.9899 -5.7961 -5.7914 -5.5973 -5.5958 -4.4071 -4.4061 -4.2714 -4.2704 -4.2472 -4.2442 -4.1924 -4.1909 -2.1167 -2.1152 -1.9015 -1.8991 -1.8563 -1.8518 -1.7871 -1.7837 -1.4689 -1.4615 -1.3736 -1.3709 -1.2389 -1.2273 -1.0843 -1.0818 -0.9074 -0.9072 -0.8017 -0.7992 0.2152 0.2159 0.3190 0.3201 0.5102 0.5142 0.5821 0.5870 0.6113 0.6181 0.6519 0.6553 9.2762 9.2773 9.4304 9.4312 10.0643 10.0705 10.3584 10.3623 10.8841 10.8843 11.0349 11.0374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4997 0.1788 ( 6498 PWs) bands (ev): -19.2405 -19.2403 -19.2301 -19.2299 -17.0400 -17.0368 -17.0268 -17.0252 -16.7497 -16.7486 -16.7208 -16.7173 -16.6520 -16.6477 -16.6302 -16.6269 -7.0395 -7.0383 -7.0004 -7.0000 -5.7465 -5.7422 -5.6027 -5.6002 -4.4032 -4.4017 -4.2829 -4.2821 -4.2680 -4.2635 -4.2345 -4.2302 -2.0977 -2.0960 -1.9715 -1.9663 -1.8643 -1.8587 -1.7220 -1.7197 -1.5527 -1.5516 -1.3525 -1.3507 -1.1973 -1.1925 -1.0338 -1.0284 -0.8653 -0.8622 -0.7620 -0.7573 0.1975 0.2021 0.2761 0.2802 0.3761 0.3787 0.4960 0.5002 0.7006 0.7022 0.7469 0.7497 9.4288 9.4316 9.6300 9.6305 10.0270 10.0306 10.4919 10.4948 10.8514 10.8533 10.9394 10.9435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4997-0.3576 ( 6500 PWs) bands (ev): -19.2352 -19.2352 -19.2348 -19.2348 -17.0356 -17.0356 -17.0311 -17.0311 -16.7353 -16.7353 -16.7325 -16.7325 -16.6413 -16.6413 -16.6360 -16.6360 -7.0218 -7.0218 -7.0205 -7.0205 -5.6529 -5.6529 -5.6478 -5.6478 -4.3590 -4.3590 -4.3562 -4.3562 -4.2707 -4.2707 -4.2655 -4.2655 -2.0702 -2.0702 -2.0667 -2.0667 -1.7456 -1.7456 -1.7391 -1.7391 -1.5214 -1.5214 -1.5164 -1.5164 -1.0495 -1.0495 -1.0391 -1.0391 -0.7693 -0.7693 -0.7623 -0.7623 0.1802 0.1802 0.1890 0.1890 0.3903 0.3903 0.3994 0.3994 0.7692 0.7692 0.7718 0.7718 9.7804 9.7804 9.7847 9.7847 10.1764 10.1764 10.1800 10.1800 10.8599 10.8599 10.8616 10.8616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3330-0.0000 ( 6508 PWs) bands (ev): -19.2843 -19.2843 -19.2223 -19.2219 -17.0780 -17.0731 -16.9368 -16.9368 -16.7556 -16.7554 -16.7009 -16.6951 -16.6530 -16.6523 -16.6201 -16.6201 -7.3836 -7.3834 -6.8199 -6.8180 -5.9030 -5.8960 -5.3494 -5.3493 -4.4867 -4.4821 -4.3500 -4.3438 -4.3173 -4.3139 -4.1758 -4.1755 -2.1622 -2.1575 -1.8940 -1.8918 -1.8540 -1.8399 -1.5852 -1.5849 -1.4605 -1.4558 -1.2671 -1.2636 -1.1697 -1.1574 -1.0460 -1.0452 -1.0281 -1.0254 -0.7841 -0.7826 0.2359 0.2378 0.3534 0.3561 0.4977 0.5014 0.5451 0.5464 0.5830 0.5837 0.7459 0.7466 8.6780 8.6780 9.6104 9.6115 10.0728 10.0800 10.3951 10.4070 10.8874 10.8883 11.0087 11.0119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3330 0.1788 ( 6487 PWs) bands (ev): -19.2754 -19.2751 -19.2315 -19.2311 -17.0614 -17.0565 -16.9647 -16.9617 -16.7421 -16.7409 -16.7058 -16.7006 -16.6498 -16.6453 -16.6262 -16.6226 -7.3231 -7.3226 -6.9422 -6.9409 -5.7632 -5.7569 -5.3862 -5.3828 -4.4649 -4.4602 -4.3522 -4.3456 -4.3351 -4.3313 -4.2377 -4.2346 -2.1620 -2.1585 -1.9394 -1.9343 -1.7567 -1.7517 -1.7162 -1.7106 -1.4283 -1.4240 -1.3218 -1.3128 -1.1907 -1.1806 -0.9711 -0.9630 -0.9156 -0.9089 -0.7460 -0.7415 0.1604 0.1681 0.2922 0.3014 0.3651 0.3710 0.5325 0.5400 0.6853 0.6882 0.8121 0.8148 8.8689 8.8689 9.7232 9.7271 9.9079 9.9102 10.5985 10.6060 10.7165 10.7185 11.0532 11.0586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3330-0.3576 ( 6500 PWs) bands (ev): -19.2535 -19.2535 -19.2532 -19.2532 -17.0176 -17.0176 -17.0130 -17.0130 -16.7206 -16.7206 -16.7168 -16.7168 -16.6383 -16.6383 -16.6328 -16.6328 -7.1577 -7.1577 -7.1567 -7.1567 -5.5287 -5.5287 -5.5231 -5.5231 -4.3915 -4.3915 -4.3874 -4.3874 -4.3331 -4.3331 -4.3270 -4.3270 -2.0959 -2.0959 -2.0919 -2.0919 -1.6462 -1.6462 -1.6414 -1.6414 -1.4981 -1.4981 -1.4905 -1.4905 -1.0202 -1.0202 -1.0113 -1.0113 -0.7589 -0.7589 -0.7507 -0.7507 0.1555 0.1555 0.1639 0.1639 0.3988 0.3988 0.4066 0.4066 0.8175 0.8175 0.8208 0.8208 9.3392 9.3392 9.3410 9.3410 10.2540 10.2540 10.2618 10.2618 10.9553 10.9553 10.9597 10.9598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1664-0.0000 ( 6507 PWs) bands (ev): -19.3419 -19.3418 -19.2330 -19.2326 -17.0853 -17.0803 -16.8531 -16.8495 -16.7485 -16.7464 -16.6752 -16.6711 -16.6338 -16.6328 -16.6093 -16.6091 -7.6908 -7.6906 -6.9319 -6.9303 -5.7536 -5.7462 -5.0906 -5.0893 -4.6102 -4.6027 -4.5124 -4.5051 -4.4071 -4.4013 -4.2281 -4.2256 -2.1770 -2.1725 -1.8124 -1.8022 -1.7778 -1.7732 -1.5016 -1.4982 -1.4345 -1.4255 -1.2538 -1.2533 -1.1120 -1.1079 -0.9191 -0.9121 -0.9080 -0.9034 -0.8031 -0.8004 0.1789 0.1842 0.3732 0.3832 0.4422 0.4525 0.5876 0.5897 0.6887 0.6910 0.8112 0.8127 8.0839 8.0841 9.6165 9.6183 9.9717 9.9763 10.5622 10.5718 10.7709 10.7761 10.8022 10.8072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1664 0.1788 ( 6502 PWs) bands (ev): -19.3266 -19.3265 -19.2496 -19.2493 -17.0580 -17.0534 -16.9022 -16.8998 -16.7213 -16.7199 -16.6785 -16.6747 -16.6315 -16.6285 -16.6141 -16.6108 -7.6098 -7.6096 -7.0964 -7.0955 -5.5831 -5.5766 -5.1311 -5.1279 -4.5719 -4.5657 -4.5066 -4.4999 -4.4345 -4.4281 -4.2906 -4.2872 -2.1705 -2.1670 -1.8842 -1.8810 -1.6999 -1.6905 -1.6233 -1.6196 -1.3333 -1.3294 -1.2774 -1.2750 -1.1112 -1.1080 -0.9490 -0.9452 -0.8416 -0.8394 -0.7650 -0.7630 0.1350 0.1387 0.3125 0.3175 0.4427 0.4506 0.5476 0.5569 0.6943 0.6976 0.9073 0.9095 8.3003 8.3004 9.5368 9.5388 9.8388 9.8422 10.5379 10.5417 10.7441 10.7535 10.9455 10.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1664-0.3576 ( 6506 PWs) bands (ev): -19.2888 -19.2888 -19.2885 -19.2885 -16.9875 -16.9875 -16.9839 -16.9839 -16.6928 -16.6928 -16.6890 -16.6890 -16.6235 -16.6235 -16.6188 -16.6188 -7.3873 -7.3873 -7.3868 -7.3868 -5.3006 -5.3006 -5.2950 -5.2950 -4.5012 -4.5012 -4.4947 -4.4947 -4.4229 -4.4229 -4.4179 -4.4179 -2.0771 -2.0771 -2.0736 -2.0736 -1.6045 -1.6045 -1.5986 -1.5986 -1.3571 -1.3571 -1.3524 -1.3524 -0.9987 -0.9987 -0.9883 -0.9883 -0.7831 -0.7831 -0.7742 -0.7742 0.2019 0.2019 0.2093 0.2093 0.4180 0.4180 0.4254 0.4254 0.8815 0.8815 0.8846 0.8846 8.8720 8.8720 8.8733 8.8733 10.1887 10.1887 10.1966 10.1966 10.8791 10.8791 10.8834 10.8834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0004 0.0000 ( 6508 PWs) bands (ev): -19.2993 -19.2993 -19.2781 -19.2781 -17.0016 -17.0016 -16.9572 -16.9572 -16.7460 -16.7460 -16.6768 -16.6768 -16.6105 -16.6105 -16.6028 -16.6028 -7.4130 -7.4130 -7.3646 -7.3646 -5.3988 -5.3988 -5.1486 -5.1486 -4.5658 -4.5658 -4.5435 -4.5435 -4.4615 -4.4615 -4.3321 -4.3321 -2.1170 -2.1170 -1.8584 -1.8584 -1.6645 -1.6645 -1.6207 -1.6207 -1.4625 -1.4625 -1.2857 -1.2857 -1.2516 -1.2516 -0.8491 -0.8491 -0.7628 -0.7628 -0.7363 -0.7363 0.1316 0.1316 0.4063 0.4063 0.5504 0.5504 0.5690 0.5690 0.6752 0.6752 0.7036 0.7036 8.7653 8.7653 8.8497 8.8497 10.0045 10.0045 10.6224 10.6224 10.8733 10.8734 10.9865 10.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0004 0.1788 ( 6510 PWs) bands (ev): -19.2958 -19.2958 -19.2809 -19.2808 -17.0026 -17.0021 -16.9739 -16.9732 -16.7264 -16.7258 -16.6807 -16.6792 -16.6102 -16.6088 -16.6048 -16.6027 -7.4162 -7.4161 -7.3827 -7.3826 -5.3216 -5.3204 -5.1324 -5.1319 -4.5559 -4.5543 -4.5440 -4.5430 -4.4868 -4.4836 -4.3764 -4.3759 -2.1469 -2.1458 -2.0175 -2.0160 -1.6084 -1.6081 -1.5821 -1.5807 -1.3532 -1.3523 -1.2621 -1.2596 -1.2090 -1.2084 -0.8905 -0.8838 -0.8190 -0.8120 -0.7835 -0.7835 0.1970 0.1991 0.3380 0.3419 0.3986 0.3986 0.4420 0.4441 0.8485 0.8501 0.8551 0.8570 8.9310 8.9322 8.9710 8.9711 9.8660 9.8709 10.3213 10.3245 10.7002 10.7027 10.7285 10.7320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0004-0.3576 ( 6496 PWs) bands (ev): -19.2880 -19.2880 -19.2879 -19.2879 -16.9961 -16.9961 -16.9953 -16.9953 -16.6963 -16.6963 -16.6946 -16.6946 -16.6079 -16.6079 -16.6054 -16.6054 -7.4098 -7.4098 -7.4098 -7.4098 -5.1792 -5.1792 -5.1777 -5.1777 -4.5389 -4.5389 -4.5367 -4.5367 -4.4720 -4.4720 -4.4717 -4.4717 -2.1521 -2.1521 -2.1506 -2.1506 -1.5384 -1.5384 -1.5372 -1.5372 -1.3015 -1.3015 -1.3006 -1.3006 -1.0148 -1.0148 -1.0098 -1.0098 -0.8560 -0.8560 -0.8519 -0.8519 0.2619 0.2619 0.2702 0.2702 0.3570 0.3570 0.3631 0.3631 0.9397 0.9397 0.9413 0.9413 9.1780 9.1780 9.1799 9.1799 9.7753 9.7753 9.7763 9.7763 10.6179 10.6179 10.6186 10.6186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1662 0.1788 ( 6505 PWs) bands (ev): -19.2780 -19.2779 -19.2643 -19.2641 -17.0137 -17.0112 -16.9892 -16.9874 -16.7348 -16.7334 -16.6915 -16.6890 -16.6287 -16.6260 -16.6155 -16.6127 -7.3045 -7.3039 -7.2681 -7.2678 -5.4638 -5.4593 -5.2956 -5.2946 -4.5044 -4.5025 -4.4411 -4.4390 -4.4105 -4.4080 -4.3275 -4.3251 -2.1307 -2.1295 -2.0038 -2.0011 -1.7203 -1.7168 -1.6463 -1.6427 -1.3791 -1.3756 -1.3192 -1.3145 -1.1387 -1.1325 -0.9005 -0.8935 -0.8745 -0.8700 -0.7836 -0.7784 0.2145 0.2180 0.3062 0.3104 0.3611 0.3639 0.4485 0.4521 0.8016 0.8022 0.8258 0.8281 9.0875 9.0892 9.1637 9.1644 9.8860 9.8901 10.5017 10.5029 10.5661 10.5679 10.9640 10.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1662-0.3576 ( 6498 PWs) bands (ev): -19.2709 -19.2709 -19.2706 -19.2706 -17.0075 -17.0075 -17.0045 -17.0045 -16.7085 -16.7085 -16.7056 -16.7056 -16.6226 -16.6226 -16.6184 -16.6184 -7.2946 -7.2946 -7.2942 -7.2942 -5.3406 -5.3406 -5.3365 -5.3365 -4.4730 -4.4730 -4.4688 -4.4688 -4.4017 -4.4017 -4.3965 -4.3965 -2.1305 -2.1305 -2.1282 -2.1282 -1.6004 -1.6004 -1.5975 -1.5975 -1.4060 -1.4060 -1.4016 -1.4016 -0.9843 -0.9843 -0.9747 -0.9747 -0.8143 -0.8143 -0.8057 -0.8057 0.2065 0.2065 0.2143 0.2143 0.3597 0.3597 0.3661 0.3661 0.8944 0.8944 0.8963 0.8963 9.3639 9.3639 9.3663 9.3663 9.8733 9.8733 9.8749 9.8749 10.7127 10.7127 10.7141 10.7141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3329 0.0000 ( 6498 PWs) bands (ev): -19.2428 -19.2427 -19.2281 -19.2279 -17.0414 -17.0378 -17.0233 -17.0217 -16.7558 -16.7555 -16.7149 -16.7110 -16.6550 -16.6547 -16.6247 -16.6246 -7.0462 -7.0447 -6.9906 -6.9899 -5.7961 -5.7914 -5.5973 -5.5958 -4.4071 -4.4061 -4.2714 -4.2704 -4.2472 -4.2442 -4.1924 -4.1909 -2.1167 -2.1152 -1.9015 -1.8991 -1.8563 -1.8518 -1.7871 -1.7837 -1.4689 -1.4615 -1.3736 -1.3709 -1.2389 -1.2273 -1.0843 -1.0818 -0.9074 -0.9072 -0.8017 -0.7992 0.2152 0.2159 0.3190 0.3201 0.5102 0.5142 0.5821 0.5870 0.6113 0.6181 0.6519 0.6553 9.2762 9.2773 9.4304 9.4312 10.0643 10.0705 10.3584 10.3623 10.8841 10.8843 11.0349 11.0374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3329 0.1788 ( 6498 PWs) bands (ev): -19.2405 -19.2403 -19.2301 -19.2299 -17.0400 -17.0368 -17.0268 -17.0252 -16.7497 -16.7486 -16.7208 -16.7173 -16.6520 -16.6477 -16.6302 -16.6269 -7.0395 -7.0383 -7.0004 -7.0000 -5.7465 -5.7422 -5.6027 -5.6002 -4.4032 -4.4017 -4.2829 -4.2821 -4.2680 -4.2635 -4.2345 -4.2302 -2.0977 -2.0960 -1.9715 -1.9663 -1.8643 -1.8587 -1.7220 -1.7197 -1.5527 -1.5516 -1.3525 -1.3507 -1.1973 -1.1925 -1.0338 -1.0284 -0.8653 -0.8622 -0.7620 -0.7573 0.1975 0.2021 0.2761 0.2802 0.3761 0.3787 0.4960 0.5002 0.7006 0.7022 0.7469 0.7497 9.4288 9.4316 9.6300 9.6305 10.0270 10.0306 10.4919 10.4947 10.8514 10.8533 10.9394 10.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5004 0.0000 ( 6556 PWs) bands (ev): -19.2223 -19.2223 -19.2111 -19.2111 -17.0541 -17.0541 -17.0514 -17.0514 -16.7568 -16.7568 -16.7302 -16.7302 -16.6616 -16.6616 -16.6291 -16.6291 -6.8723 -6.8723 -6.8317 -6.8317 -5.9493 -5.9493 -5.7670 -5.7670 -4.3587 -4.3587 -4.1920 -4.1920 -4.1697 -4.1697 -4.1447 -4.1447 -2.1547 -2.1547 -1.9144 -1.9144 -1.8471 -1.8471 -1.7841 -1.7841 -1.5292 -1.5292 -1.4267 -1.4267 -1.3967 -1.3967 -1.1508 -1.1508 -0.8175 -0.8175 -0.8155 -0.8155 0.1933 0.1933 0.2495 0.2495 0.5311 0.5311 0.6005 0.6005 0.6209 0.6209 0.6555 0.6555 9.4761 9.4761 9.7019 9.7019 10.1820 10.1820 10.2080 10.2080 10.8831 10.8831 11.0213 11.0213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5004 0.1788 ( 6492 PWs) bands (ev): -19.2207 -19.2204 -19.2128 -19.2125 -17.0543 -17.0524 -17.0511 -17.0493 -16.7550 -16.7541 -16.7362 -16.7360 -16.6585 -16.6540 -16.6353 -16.6320 -6.8619 -6.8603 -6.8330 -6.8314 -5.9150 -5.9113 -5.7839 -5.7795 -4.3559 -4.3546 -4.2100 -4.2086 -4.2004 -4.1988 -4.1778 -4.1735 -2.0862 -2.0848 -1.9372 -1.9299 -1.9046 -1.8952 -1.7857 -1.7748 -1.6581 -1.6496 -1.3307 -1.3234 -1.2928 -1.2924 -1.1777 -1.1689 -0.8422 -0.8402 -0.7246 -0.7211 0.2075 0.2116 0.2123 0.2162 0.5059 0.5121 0.5143 0.5209 0.6181 0.6192 0.6813 0.6844 9.6504 9.6545 9.8632 9.8632 10.3293 10.3336 10.3345 10.3390 10.8570 10.8614 11.0519 11.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5004-0.3576 ( 6496 PWs) bands (ev): -19.2167 -19.2167 -19.2162 -19.2162 -17.0531 -17.0531 -17.0486 -17.0486 -16.7474 -16.7474 -16.7467 -16.7467 -16.6473 -16.6473 -16.6420 -16.6420 -6.8423 -6.8423 -6.8401 -6.8401 -5.8396 -5.8396 -5.8338 -5.8338 -4.3095 -4.3095 -4.3079 -4.3079 -4.1993 -4.1993 -4.1967 -4.1967 -1.9893 -1.9893 -1.9857 -1.9857 -1.8926 -1.8926 -1.8799 -1.8799 -1.5248 -1.5248 -1.5210 -1.5210 -1.1508 -1.1508 -1.1403 -1.1403 -0.7518 -0.7518 -0.7488 -0.7488 0.2087 0.2087 0.2161 0.2161 0.4475 0.4475 0.4576 0.4576 0.6598 0.6598 0.6634 0.6634 9.9902 9.9902 9.9942 9.9942 10.6127 10.6127 10.6196 10.6196 10.8277 10.8277 10.8300 10.8300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.4407 ev ! total energy = -298.57165873 Ry Harris-Foulkes estimate = -298.57165873 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -200.37782366 Ry hartree contribution = 130.95814249 Ry xc contribution = -75.49942017 Ry ewald contribution = -153.65255739 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file AlPO4.save init_run : 16.36s CPU 33.46s WALL ( 1 calls) electrons : 910.68s CPU 927.79s WALL ( 1 calls) Called by init_run: wfcinit : 11.62s CPU 13.21s WALL ( 1 calls) potinit : 0.84s CPU 2.56s WALL ( 1 calls) Called by electrons: c_bands : 813.10s CPU 826.31s WALL ( 20 calls) sum_band : 87.46s CPU 88.98s WALL ( 20 calls) v_of_rho : 0.56s CPU 1.75s WALL ( 21 calls) v_h : 0.02s CPU 0.04s WALL ( 21 calls) v_xc : 0.53s CPU 1.07s WALL ( 21 calls) newd : 9.20s CPU 9.58s WALL ( 21 calls) mix_rho : 0.46s CPU 1.79s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.28s CPU 1.75s WALL ( 2460 calls) cegterg : 789.19s CPU 801.86s WALL ( 1200 calls) Called by sum_band: sum_band:bec : 9.73s CPU 9.88s WALL ( 1200 calls) addusdens : 3.62s CPU 3.67s WALL ( 20 calls) Called by *egterg: h_psi : 407.94s CPU 413.42s WALL ( 5289 calls) s_psi : 52.94s CPU 53.17s WALL ( 5289 calls) g_psi : 0.74s CPU 0.77s WALL ( 4029 calls) cdiaghg : 204.72s CPU 204.01s WALL ( 5229 calls) cegterg:over : 62.16s CPU 61.48s WALL ( 4029 calls) cegterg:upda : 17.50s CPU 18.66s WALL ( 4029 calls) cegterg:last : 11.53s CPU 11.95s WALL ( 1446 calls) Called by h_psi: h_psi:vloc : 301.01s CPU 304.10s WALL ( 5289 calls) h_psi:vnl : 106.36s CPU 108.32s WALL ( 5289 calls) add_vuspsi : 41.88s CPU 43.55s WALL ( 5289 calls) General routines calbec : 84.52s CPU 84.67s WALL ( 6489 calls) fft : 1.07s CPU 2.66s WALL ( 635 calls) ffts : 0.07s CPU 0.07s WALL ( 164 calls) fftw : 331.39s CPU 334.08s WALL ( 1318412 calls) interpolate : 0.21s CPU 0.34s WALL ( 164 calls) Parallel routines fft_scatter : 196.01s CPU 195.17s WALL ( 1319211 calls) PWSCF : 15m43.15s CPU 17m15.98s WALL This run was terminated on: 8:28:18 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=