Program PWSCF v.5.1.1 starts on 29Dec2015 at 8:34:28 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 2462 1084 166 Max 49 29 9 2471 1100 172 Sum 2337 1353 385 118365 52459 8111 bravais-lattice index = 14 lattice parameter (alat) = 9.5056 a.u. unit-cell volume = 1201.8664 (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)= 9.505597 celldm(2)= 1.000000 celldm(3)= 1.399323 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.000619 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.000619 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.399323 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000619 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.714631 ) 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 ) ( 0.6996616 ) 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 0.1786578), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3573156), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1786578), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.3573156), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333334 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333334 0.1786578), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333334 -0.3573156), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000001 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000001 0.1786578), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000001 -0.3573156), wk = 0.0069444 k( 13) = ( 0.1666667 0.0001031 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0001031 0.1786578), wk = 0.0277778 k( 15) = ( 0.1666667 0.0001031 -0.3573156), wk = 0.0138889 k( 16) = ( 0.1666667 0.1667698 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1667698 0.1786578), wk = 0.0277778 k( 18) = ( 0.1666667 0.1667698 -0.3573156), wk = 0.0138889 k( 19) = ( 0.1666667 0.3334365 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3334365 0.1786578), wk = 0.0277778 k( 21) = ( 0.1666667 0.3334365 -0.3573156), wk = 0.0138889 k( 22) = ( 0.1666667 -0.4998970 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.4998970 0.1786578), wk = 0.0277778 k( 24) = ( 0.1666667 -0.4998970 -0.3573156), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3332303 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3332303 0.1786578), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3332303 -0.3573156), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1665636 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1665636 0.1786578), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1665636 -0.3573156), wk = 0.0138889 k( 31) = ( 0.3333333 0.0002062 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0002062 0.1786578), wk = 0.0277778 k( 33) = ( 0.3333333 0.0002062 -0.3573156), wk = 0.0138889 k( 34) = ( 0.3333333 0.1668729 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1668729 0.1786578), wk = 0.0277778 k( 36) = ( 0.3333333 0.1668729 -0.3573156), wk = 0.0138889 k( 37) = ( 0.3333333 0.3335396 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3335396 0.1786578), wk = 0.0277778 k( 39) = ( 0.3333333 0.3335396 -0.3573156), wk = 0.0138889 k( 40) = ( 0.3333333 -0.4997939 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.4997939 0.1786578), wk = 0.0277778 k( 42) = ( 0.3333333 -0.4997939 -0.3573156), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3331272 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3331272 0.1786578), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3331272 -0.3573156), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1664605 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1664605 0.1786578), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1664605 -0.3573156), wk = 0.0138889 k( 49) = ( -0.5000000 -0.0003093 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.0003093 0.1786578), wk = 0.0138889 k( 51) = ( -0.5000000 -0.0003093 -0.3573156), wk = 0.0069444 k( 52) = ( -0.5000000 0.1663574 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1663574 0.1786578), wk = 0.0277778 k( 54) = ( -0.5000000 0.1663574 -0.3573156), wk = 0.0138889 k( 55) = ( -0.5000000 0.3330241 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3330241 0.1786578), wk = 0.0277778 k( 57) = ( -0.5000000 0.3330241 -0.3573156), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5003094 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5003094 0.1786578), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5003094 -0.3573156), 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: 118365 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 52459 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 288, 76) NL pseudopotentials 0.54 Mb ( 144, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2464) G-vector shells 0.01 Mb ( 1256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 288, 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 64.8 secs per-process dynamical memory: 66.9 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 123.0 secs total energy = -298.20346077 Ry Harris-Foulkes estimate = -299.47822102 Ry estimated scf accuracy < 3.17627126 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 1.1 total cpu time spent up to now is 150.3 secs total energy = -297.91500597 Ry Harris-Foulkes estimate = -298.38044061 Ry estimated scf accuracy < 0.80105297 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 4.6 total cpu time spent up to now is 215.8 secs total energy = -298.52445403 Ry Harris-Foulkes estimate = -298.84067552 Ry estimated scf accuracy < 0.91636155 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 242.4 secs total energy = -298.27834519 Ry Harris-Foulkes estimate = -298.55257396 Ry estimated scf accuracy < 0.35608120 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 4.0 total cpu time spent up to now is 303.5 secs total energy = -298.48684916 Ry Harris-Foulkes estimate = -299.12328341 Ry estimated scf accuracy < 1.74087624 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 4.0 total cpu time spent up to now is 351.0 secs total energy = -298.53890398 Ry Harris-Foulkes estimate = -298.62372255 Ry estimated scf accuracy < 0.23882553 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 2.6 total cpu time spent up to now is 383.8 secs total energy = -298.55585361 Ry Harris-Foulkes estimate = -298.56427821 Ry estimated scf accuracy < 0.05746625 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-05, avg # of iterations = 4.3 total cpu time spent up to now is 430.4 secs total energy = -298.57229622 Ry Harris-Foulkes estimate = -298.57230648 Ry estimated scf accuracy < 0.00594121 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.28E-06, avg # of iterations = 10.0 total cpu time spent up to now is 489.9 secs total energy = -298.57165890 Ry Harris-Foulkes estimate = -298.57284649 Ry estimated scf accuracy < 0.00568311 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.88E-06, avg # of iterations = 1.0 total cpu time spent up to now is 516.5 secs total energy = -298.57025508 Ry Harris-Foulkes estimate = -298.57176405 Ry estimated scf accuracy < 0.00335178 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-06, avg # of iterations = 4.5 total cpu time spent up to now is 567.0 secs total energy = -298.57109992 Ry Harris-Foulkes estimate = -298.57109533 Ry estimated scf accuracy < 0.00000272 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 4.6 total cpu time spent up to now is 632.0 secs total energy = -298.57114079 Ry Harris-Foulkes estimate = -298.57113584 Ry estimated scf accuracy < 0.00005691 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 658.6 secs total energy = -298.57109782 Ry Harris-Foulkes estimate = -298.57114090 Ry estimated scf accuracy < 0.00006684 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 4.1 total cpu time spent up to now is 720.6 secs total energy = -298.57111568 Ry Harris-Foulkes estimate = -298.57112693 Ry estimated scf accuracy < 0.00002446 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 3.9 total cpu time spent up to now is 776.5 secs total energy = -298.57111920 Ry Harris-Foulkes estimate = -298.57111893 Ry estimated scf accuracy < 0.00000113 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 1.0 total cpu time spent up to now is 803.1 secs total energy = -298.57111842 Ry Harris-Foulkes estimate = -298.57111925 Ry estimated scf accuracy < 0.00000173 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 3.0 total cpu time spent up to now is 834.9 secs total energy = -298.57111848 Ry Harris-Foulkes estimate = -298.57111855 Ry estimated scf accuracy < 0.00000029 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.56E-10, avg # of iterations = 3.6 total cpu time spent up to now is 886.3 secs total energy = -298.57111866 Ry Harris-Foulkes estimate = -298.57111866 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-11, avg # of iterations = 1.4 total cpu time spent up to now is 913.8 secs total energy = -298.57111866 Ry Harris-Foulkes estimate = -298.57111866 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 955.5 secs total energy = -298.57111866 Ry Harris-Foulkes estimate = -298.57111867 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 3.2 total cpu time spent up to now is 1005.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6577 PWs) bands (ev): -19.5123 -19.5123 -19.2755 -19.2755 -17.1851 -17.1851 -16.7957 -16.7957 -16.6668 -16.6668 -16.6578 -16.6578 -16.6496 -16.6496 -16.6285 -16.6285 -8.3248 -8.3248 -6.8837 -6.8837 -5.9086 -5.9086 -4.9098 -4.9098 -4.8205 -4.8205 -4.7793 -4.7793 -4.3994 -4.3994 -4.2790 -4.2790 -1.9677 -1.9677 -1.9603 -1.9603 -1.9542 -1.9542 -1.4087 -1.4087 -1.4070 -1.4070 -1.1382 -1.1382 -0.9449 -0.9449 -0.9192 -0.9192 -0.8806 -0.8806 -0.7906 -0.7906 0.0653 0.0653 0.1979 0.1979 0.4866 0.4866 0.7806 0.7806 0.8547 0.8547 1.0391 1.0391 6.8044 6.8044 9.4206 9.4206 10.2863 10.2863 10.3875 10.3875 10.3979 10.3979 10.6999 10.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787 ( 6545 PWs) bands (ev): -19.4815 -19.4814 -19.3148 -19.3148 -17.1212 -17.1212 -16.8425 -16.8424 -16.6655 -16.6638 -16.6590 -16.6571 -16.6521 -16.6502 -16.6411 -16.6396 -8.1770 -8.1769 -7.2332 -7.2328 -5.6174 -5.6167 -4.9881 -4.9880 -4.7834 -4.7771 -4.7081 -4.7021 -4.4828 -4.4793 -4.3567 -4.3540 -1.9475 -1.9452 -1.9309 -1.9299 -1.8305 -1.8294 -1.3837 -1.3819 -1.3291 -1.3274 -1.1185 -1.1160 -1.0537 -1.0513 -1.0347 -1.0323 -0.9305 -0.9172 -0.8761 -0.8665 0.1583 0.1634 0.3557 0.3559 0.5260 0.5311 0.6507 0.6602 0.7949 0.8050 0.9408 0.9414 7.1293 7.1293 8.9740 8.9743 10.1287 10.1437 10.5395 10.5588 10.7400 10.7565 10.7901 10.7933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3573 ( 6582 PWs) bands (ev): -19.4023 -19.4023 -19.4023 -19.4023 -16.9749 -16.9749 -16.9748 -16.9748 -16.6618 -16.6618 -16.6581 -16.6581 -16.6534 -16.6534 -16.6497 -16.6497 -7.7734 -7.7734 -7.7731 -7.7731 -5.2284 -5.2284 -5.2281 -5.2281 -4.6513 -4.6513 -4.6455 -4.6455 -4.5366 -4.5366 -4.5315 -4.5315 -1.9088 -1.9088 -1.9078 -1.9078 -1.5351 -1.5351 -1.5343 -1.5343 -1.2272 -1.2272 -1.2257 -1.2257 -1.0378 -1.0378 -1.0334 -1.0334 -1.0203 -1.0203 -1.0160 -1.0160 0.3864 0.3864 0.3955 0.3955 0.6122 0.6122 0.6191 0.6191 0.7145 0.7145 0.7166 0.7166 7.9681 7.9681 7.9681 7.9681 10.5139 10.5139 10.5294 10.5294 10.6894 10.6894 10.7017 10.7017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6543 PWs) bands (ev): -19.4840 -19.4839 -19.2753 -19.2750 -17.1754 -17.1726 -16.7999 -16.7994 -16.7190 -16.7174 -16.6783 -16.6771 -16.6512 -16.6499 -16.6309 -16.6304 -8.1976 -8.1975 -6.8988 -6.8971 -5.8802 -5.8752 -4.8625 -4.8608 -4.8481 -4.8449 -4.7579 -4.7536 -4.4194 -4.4166 -4.2947 -4.2925 -2.1119 -2.1088 -1.9161 -1.9105 -1.8589 -1.8575 -1.4202 -1.4190 -1.3926 -1.3886 -1.1527 -1.1486 -1.0574 -1.0456 -0.9339 -0.9294 -0.9004 -0.8897 -0.7941 -0.7899 0.0613 0.0638 0.2342 0.2395 0.4449 0.4487 0.7176 0.7184 0.8124 0.8137 0.9691 0.9712 7.0816 7.0816 9.5231 9.5269 10.2588 10.2658 10.3952 10.3977 10.4824 10.4844 10.8192 10.8231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787 ( 6553 PWs) bands (ev): -19.4564 -19.4564 -19.3093 -19.3091 -17.1199 -17.1173 -16.8590 -16.8583 -16.7053 -16.7023 -16.6815 -16.6782 -16.6508 -16.6482 -16.6375 -16.6344 -8.0638 -8.0636 -7.2077 -7.2070 -5.6106 -5.6067 -4.9812 -4.9782 -4.7604 -4.7553 -4.7018 -4.6975 -4.4885 -4.4842 -4.3656 -4.3626 -2.0592 -2.0559 -1.8984 -1.8959 -1.7979 -1.7926 -1.4220 -1.4179 -1.3708 -1.3687 -1.2093 -1.2040 -1.0779 -1.0684 -0.9797 -0.9758 -0.9133 -0.9001 -0.8462 -0.8394 0.1186 0.1240 0.3432 0.3510 0.5303 0.5364 0.5917 0.6007 0.7149 0.7247 0.9417 0.9436 7.3783 7.3783 9.1070 9.1084 10.1177 10.1295 10.5565 10.5669 10.7165 10.7255 10.8033 10.8097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.3573 ( 6550 PWs) bands (ev): -19.3861 -19.3861 -19.3859 -19.3859 -16.9893 -16.9893 -16.9872 -16.9872 -16.6904 -16.6904 -16.6857 -16.6857 -16.6470 -16.6470 -16.6425 -16.6425 -7.6974 -7.6974 -7.6970 -7.6970 -5.2296 -5.2296 -5.2261 -5.2261 -4.6425 -4.6425 -4.6362 -4.6362 -4.5308 -4.5308 -4.5259 -4.5259 -1.9326 -1.9326 -1.9295 -1.9295 -1.6425 -1.6425 -1.6372 -1.6372 -1.2605 -1.2605 -1.2594 -1.2594 -1.0344 -1.0344 -1.0203 -1.0203 -0.9343 -0.9343 -0.9228 -0.9228 0.3189 0.3189 0.3283 0.3283 0.5210 0.5210 0.5313 0.5313 0.7812 0.7812 0.7851 0.7851 8.1579 8.1579 8.1583 8.1583 10.4154 10.4154 10.4273 10.4273 10.8043 10.8043 10.8171 10.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6541 PWs) bands (ev): -19.4133 -19.4132 -19.2877 -19.2873 -17.1326 -17.1281 -16.8705 -16.8652 -16.8002 -16.7979 -16.7068 -16.7052 -16.6489 -16.6481 -16.6334 -16.6330 -7.8647 -7.8645 -7.0718 -7.0704 -5.6885 -5.6822 -5.0179 -5.0145 -4.7290 -4.7203 -4.6376 -4.6300 -4.4850 -4.4813 -4.3352 -4.3311 -2.2002 -2.1982 -1.8056 -1.7983 -1.7820 -1.7802 -1.5486 -1.5458 -1.4383 -1.4324 -1.3835 -1.3832 -1.1852 -1.1804 -0.8869 -0.8866 -0.8642 -0.8498 -0.7646 -0.7544 0.0383 0.0397 0.3238 0.3292 0.4630 0.4696 0.5600 0.5627 0.7382 0.7405 0.7891 0.7924 7.7970 7.7973 9.6765 9.6783 9.9107 9.9149 10.4681 10.4746 10.5842 10.5882 10.7806 10.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787 ( 6531 PWs) bands (ev): -19.3958 -19.3957 -19.3070 -19.3067 -17.1019 -17.0980 -16.9287 -16.9277 -16.7633 -16.7616 -16.7115 -16.7087 -16.6479 -16.6460 -16.6372 -16.6346 -7.7784 -7.7782 -7.2383 -7.2375 -5.5199 -5.5146 -5.0538 -5.0525 -4.6838 -4.6779 -4.6332 -4.6279 -4.5210 -4.5166 -4.3923 -4.3885 -2.1908 -2.1888 -1.8969 -1.8943 -1.7233 -1.7174 -1.6132 -1.6094 -1.3899 -1.3888 -1.3170 -1.3129 -1.1373 -1.1300 -0.9275 -0.9222 -0.8893 -0.8793 -0.8169 -0.8099 0.1028 0.1074 0.2725 0.2782 0.4441 0.4526 0.5297 0.5382 0.6863 0.6881 0.9081 0.9093 8.0279 8.0282 9.4445 9.4470 9.8306 9.8338 10.3506 10.3518 10.6507 10.6578 10.9209 10.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.3573 ( 6542 PWs) bands (ev): -19.3523 -19.3523 -19.3522 -19.3522 -17.0231 -17.0231 -17.0210 -17.0210 -16.7286 -16.7286 -16.7252 -16.7252 -16.6437 -16.6437 -16.6405 -16.6405 -7.5421 -7.5421 -7.5417 -7.5417 -5.2307 -5.2307 -5.2268 -5.2268 -4.6113 -4.6113 -4.6059 -4.6059 -4.5240 -4.5240 -4.5199 -4.5199 -2.0899 -2.0899 -2.0876 -2.0876 -1.6417 -1.6417 -1.6376 -1.6376 -1.3217 -1.3217 -1.3208 -1.3208 -1.0213 -1.0213 -1.0086 -1.0086 -0.9006 -0.9006 -0.8902 -0.8902 0.2379 0.2379 0.2476 0.2476 0.3775 0.3775 0.3872 0.3872 0.8699 0.8699 0.8721 0.8721 8.6548 8.6548 8.6558 8.6558 10.1161 10.1161 10.1219 10.1219 10.7797 10.7797 10.7831 10.7831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6556 PWs) bands (ev): -19.3445 -19.3445 -19.3266 -19.3266 -17.0592 -17.0592 -16.9878 -16.9878 -16.8049 -16.8049 -16.7182 -16.7182 -16.6479 -16.6479 -16.6340 -16.6340 -7.4665 -7.4665 -7.4155 -7.4155 -5.4552 -5.4552 -5.1954 -5.1954 -4.6156 -4.6156 -4.5882 -4.5882 -4.5108 -4.5108 -4.3823 -4.3823 -2.1582 -2.1582 -1.8999 -1.8999 -1.7070 -1.7070 -1.6596 -1.6596 -1.5032 -1.5032 -1.3378 -1.3378 -1.2962 -1.2962 -0.8934 -0.8934 -0.8094 -0.8094 -0.7780 -0.7780 0.0856 0.0856 0.3629 0.3629 0.5096 0.5096 0.5325 0.5325 0.6394 0.6394 0.6715 0.6715 8.7147 8.7147 8.7954 8.7954 9.9614 9.9614 10.5675 10.5675 10.8331 10.8331 10.9342 10.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787 ( 6532 PWs) bands (ev): -19.3415 -19.3415 -19.3289 -19.3288 -17.0571 -17.0567 -17.0109 -17.0104 -16.7801 -16.7791 -16.7239 -16.7219 -16.6471 -16.6455 -16.6372 -16.6349 -7.4695 -7.4695 -7.4342 -7.4342 -5.3766 -5.3755 -5.1802 -5.1796 -4.6063 -4.6044 -4.5890 -4.5876 -4.5355 -4.5324 -4.4275 -4.4270 -2.1875 -2.1864 -2.0575 -2.0558 -1.6511 -1.6506 -1.6212 -1.6199 -1.3997 -1.3989 -1.3071 -1.3045 -1.2551 -1.2545 -0.9335 -0.9269 -0.8678 -0.8608 -0.8265 -0.8264 0.1528 0.1550 0.2953 0.2995 0.3615 0.3618 0.4038 0.4063 0.8132 0.8146 0.8203 0.8220 8.8797 8.8808 8.9167 8.9167 9.8130 9.8178 10.2564 10.2595 10.6463 10.6487 10.6731 10.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.3573 ( 6552 PWs) bands (ev): -19.3348 -19.3348 -19.3348 -19.3348 -17.0429 -17.0429 -17.0423 -17.0423 -16.7434 -16.7434 -16.7412 -16.7412 -16.6429 -16.6429 -16.6400 -16.6400 -7.4624 -7.4624 -7.4624 -7.4624 -5.2306 -5.2306 -5.2291 -5.2291 -4.5840 -4.5840 -4.5819 -4.5819 -4.5246 -4.5246 -4.5242 -4.5242 -2.1916 -2.1916 -2.1900 -2.1900 -1.5799 -1.5799 -1.5788 -1.5788 -1.3476 -1.3476 -1.3467 -1.3467 -1.0576 -1.0576 -1.0527 -1.0527 -0.9035 -0.9035 -0.8994 -0.8994 0.2200 0.2200 0.2283 0.2283 0.3190 0.3190 0.3254 0.3254 0.9046 0.9046 0.9060 0.9060 9.1272 9.1272 9.1292 9.1292 9.7089 9.7089 9.7098 9.7098 10.5564 10.5564 10.5573 10.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6543 PWs) bands (ev): -19.4840 -19.4839 -19.2753 -19.2750 -17.1754 -17.1726 -16.7999 -16.7994 -16.7190 -16.7173 -16.6783 -16.6771 -16.6512 -16.6499 -16.6309 -16.6304 -8.1976 -8.1975 -6.8988 -6.8971 -5.8802 -5.8752 -4.8625 -4.8608 -4.8481 -4.8449 -4.7579 -4.7536 -4.4194 -4.4166 -4.2947 -4.2925 -2.1119 -2.1088 -1.9161 -1.9105 -1.8589 -1.8575 -1.4202 -1.4190 -1.3926 -1.3886 -1.1527 -1.1486 -1.0574 -1.0456 -0.9339 -0.9294 -0.9004 -0.8897 -0.7941 -0.7899 0.0613 0.0638 0.2342 0.2396 0.4449 0.4487 0.7176 0.7184 0.8124 0.8137 0.9691 0.9712 7.0816 7.0816 9.5231 9.5269 10.2588 10.2658 10.3952 10.3977 10.4825 10.4844 10.8218 10.8250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787 ( 6553 PWs) bands (ev): -19.4564 -19.4564 -19.3093 -19.3091 -17.1199 -17.1173 -16.8590 -16.8583 -16.7053 -16.7023 -16.6815 -16.6782 -16.6508 -16.6482 -16.6375 -16.6344 -8.0638 -8.0636 -7.2077 -7.2070 -5.6106 -5.6067 -4.9812 -4.9782 -4.7604 -4.7553 -4.7018 -4.6975 -4.4885 -4.4842 -4.3656 -4.3626 -2.0592 -2.0559 -1.8984 -1.8959 -1.7979 -1.7926 -1.4220 -1.4179 -1.3708 -1.3687 -1.2093 -1.2040 -1.0779 -1.0684 -0.9797 -0.9758 -0.9133 -0.9001 -0.8462 -0.8394 0.1186 0.1240 0.3432 0.3510 0.5303 0.5364 0.5917 0.6007 0.7149 0.7247 0.9417 0.9436 7.3783 7.3783 9.1070 9.1084 10.1177 10.1295 10.5565 10.5669 10.7165 10.7253 10.8033 10.8095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001-0.3573 ( 6550 PWs) bands (ev): -19.3861 -19.3861 -19.3859 -19.3859 -16.9893 -16.9893 -16.9872 -16.9872 -16.6904 -16.6904 -16.6857 -16.6857 -16.6470 -16.6470 -16.6425 -16.6425 -7.6974 -7.6974 -7.6970 -7.6970 -5.2296 -5.2296 -5.2261 -5.2261 -4.6425 -4.6425 -4.6362 -4.6362 -4.5308 -4.5308 -4.5260 -4.5260 -1.9326 -1.9326 -1.9295 -1.9295 -1.6425 -1.6425 -1.6372 -1.6372 -1.2605 -1.2605 -1.2594 -1.2594 -1.0344 -1.0344 -1.0203 -1.0203 -0.9343 -0.9343 -0.9228 -0.9228 0.3189 0.3189 0.3283 0.3283 0.5210 0.5210 0.5313 0.5313 0.7812 0.7812 0.7851 0.7851 8.1579 8.1579 8.1583 8.1583 10.4154 10.4154 10.4273 10.4273 10.8043 10.8043 10.8171 10.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6547 PWs) bands (ev): -19.4576 -19.4576 -19.2715 -19.2711 -17.1684 -17.1646 -16.8015 -16.8012 -16.7732 -16.7714 -16.6809 -16.6783 -16.6636 -16.6632 -16.6358 -16.6358 -8.0714 -8.0713 -6.8849 -6.8824 -5.8783 -5.8719 -4.9910 -4.9899 -4.7848 -4.7812 -4.6528 -4.6492 -4.3956 -4.3953 -4.3291 -4.3257 -2.0618 -2.0557 -1.9927 -1.9819 -1.9048 -1.9014 -1.4226 -1.4217 -1.3418 -1.3353 -1.1770 -1.1761 -1.1029 -1.0961 -1.0150 -1.0039 -0.9753 -0.9569 -0.7202 -0.7143 0.0470 0.0513 0.3054 0.3139 0.3832 0.3863 0.6660 0.6670 0.7611 0.7642 0.9119 0.9167 7.3450 7.3451 9.7455 9.7521 10.2390 10.2423 10.3914 10.3955 10.4425 10.4474 10.9231 10.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787 ( 6545 PWs) bands (ev): -19.4327 -19.4327 -19.3015 -19.3012 -17.1193 -17.1156 -16.8768 -16.8750 -16.7387 -16.7353 -16.6911 -16.6879 -16.6591 -16.6542 -16.6406 -16.6372 -7.9488 -7.9486 -7.1645 -7.1633 -5.6258 -5.6209 -5.0421 -5.0408 -4.7482 -4.7471 -4.6193 -4.6183 -4.4710 -4.4696 -4.3815 -4.3784 -2.0397 -2.0371 -1.9146 -1.9107 -1.8586 -1.8568 -1.5017 -1.4986 -1.4014 -1.4002 -1.2174 -1.2123 -1.0790 -1.0662 -0.9893 -0.9859 -0.9149 -0.9005 -0.7970 -0.7900 0.0937 0.1023 0.3154 0.3243 0.4963 0.4996 0.5671 0.5716 0.6884 0.6956 0.9049 0.9057 7.6244 7.6245 9.2823 9.2841 10.2438 10.2541 10.4456 10.4496 10.7603 10.7653 10.8278 10.8363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.3573 ( 6538 PWs) bands (ev): -19.3696 -19.3696 -19.3694 -19.3694 -17.0016 -17.0016 -16.9985 -16.9985 -16.7121 -16.7121 -16.7063 -16.7063 -16.6494 -16.6494 -16.6441 -16.6441 -7.6129 -7.6129 -7.6124 -7.6124 -5.2606 -5.2606 -5.2567 -5.2567 -4.6330 -4.6330 -4.6290 -4.6290 -4.5052 -4.5052 -4.5002 -4.5002 -1.9086 -1.9086 -1.9052 -1.9052 -1.7577 -1.7577 -1.7550 -1.7550 -1.3142 -1.3142 -1.3120 -1.3120 -0.9750 -0.9750 -0.9678 -0.9678 -0.8988 -0.8988 -0.8934 -0.8934 0.2495 0.2495 0.2585 0.2585 0.4896 0.4896 0.4995 0.4995 0.7868 0.7868 0.7882 0.7882 8.3650 8.3650 8.3654 8.3654 10.4980 10.4980 10.5073 10.5073 10.7719 10.7719 10.7797 10.7797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.0000 ( 6533 PWs) bands (ev): -19.3913 -19.3912 -19.2767 -19.2763 -17.1344 -17.1294 -16.9006 -16.8966 -16.8060 -16.8045 -16.7137 -16.7107 -16.6665 -16.6662 -16.6407 -16.6407 -7.7420 -7.7418 -6.9956 -6.9936 -5.7592 -5.7519 -5.1916 -5.1888 -4.6460 -4.6404 -4.5257 -4.5202 -4.4220 -4.4213 -4.3439 -4.3395 -2.1413 -2.1401 -1.9160 -1.9152 -1.8631 -1.8593 -1.5817 -1.5791 -1.4098 -1.4060 -1.3416 -1.3337 -1.1571 -1.1564 -0.9970 -0.9886 -0.9806 -0.9737 -0.7114 -0.7035 0.0626 0.0661 0.3484 0.3583 0.4416 0.4514 0.5158 0.5186 0.6807 0.6858 0.7609 0.7678 8.0200 8.0204 9.8572 9.8582 10.0636 10.0691 10.2535 10.2609 10.6459 10.6485 10.7808 10.7841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 0.1787 ( 6545 PWs) bands (ev): -19.3753 -19.3752 -19.2943 -19.2939 -17.1060 -17.1014 -16.9486 -16.9463 -16.7787 -16.7764 -16.7222 -16.7186 -16.6631 -16.6595 -16.6449 -16.6420 -7.6603 -7.6601 -7.1526 -7.1514 -5.6014 -5.5952 -5.2096 -5.2071 -4.6317 -4.6284 -4.5251 -4.5232 -4.4677 -4.4662 -4.3794 -4.3757 -2.1466 -2.1453 -1.8826 -1.8804 -1.8386 -1.8345 -1.7039 -1.7005 -1.4333 -1.4316 -1.2751 -1.2728 -1.1551 -1.1440 -0.9472 -0.9399 -0.9222 -0.9119 -0.7785 -0.7701 0.1067 0.1150 0.2409 0.2492 0.3838 0.3857 0.5468 0.5491 0.6673 0.6681 0.8517 0.8531 8.2502 8.2506 9.6143 9.6170 9.9672 9.9705 10.4130 10.4177 10.6214 10.6261 10.8739 10.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.3573 ( 6526 PWs) bands (ev): -19.3356 -19.3356 -19.3353 -19.3353 -17.0337 -17.0337 -17.0303 -17.0303 -16.7454 -16.7454 -16.7408 -16.7408 -16.6537 -16.6537 -16.6490 -16.6490 -7.4379 -7.4379 -7.4373 -7.4373 -5.3421 -5.3421 -5.3378 -5.3378 -4.5808 -4.5808 -4.5770 -4.5770 -4.4581 -4.4581 -4.4522 -4.4522 -2.0567 -2.0567 -2.0540 -2.0540 -1.7343 -1.7343 -1.7310 -1.7310 -1.4001 -1.4001 -1.3973 -1.3973 -0.9574 -0.9574 -0.9456 -0.9456 -0.8837 -0.8837 -0.8738 -0.8738 0.1721 0.1721 0.1791 0.1791 0.3833 0.3833 0.3907 0.3907 0.8300 0.8300 0.8309 0.8309 8.8670 8.8670 8.8684 8.8684 10.2065 10.2065 10.2124 10.2124 10.8169 10.8169 10.8233 10.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6526 PWs) bands (ev): -19.3267 -19.3266 -19.3102 -19.3101 -17.0698 -17.0673 -17.0095 -17.0079 -16.8095 -16.8086 -16.7279 -16.7256 -16.6689 -16.6681 -16.6413 -16.6412 -7.3570 -7.3561 -7.3021 -7.3016 -5.5860 -5.5811 -5.3529 -5.3515 -4.5607 -4.5590 -4.4837 -4.4822 -4.4414 -4.4392 -4.3366 -4.3348 -2.1442 -2.1431 -1.9088 -1.9057 -1.8044 -1.8005 -1.7618 -1.7568 -1.4981 -1.4955 -1.2999 -1.2985 -1.2097 -1.2073 -0.9805 -0.9751 -0.9280 -0.9202 -0.8249 -0.8157 0.1376 0.1396 0.3597 0.3605 0.5130 0.5187 0.5239 0.5271 0.5805 0.5832 0.6304 0.6352 8.8949 8.8956 8.9467 8.9469 9.9713 9.9764 10.4714 10.4736 10.8456 10.8499 10.8986 10.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787 ( 6540 PWs) bands (ev): -19.3240 -19.3239 -19.3123 -19.3122 -17.0670 -17.0646 -17.0268 -17.0251 -16.7899 -16.7884 -16.7349 -16.7325 -16.6656 -16.6626 -16.6460 -16.6432 -7.3573 -7.3566 -7.3191 -7.3189 -5.5166 -5.5122 -5.3437 -5.3427 -4.5567 -4.5547 -4.4876 -4.4855 -4.4595 -4.4570 -4.3787 -4.3762 -2.1702 -2.1690 -2.0443 -2.0415 -1.7603 -1.7568 -1.6897 -1.6860 -1.4221 -1.4187 -1.3646 -1.3598 -1.1846 -1.1782 -0.9477 -0.9404 -0.9189 -0.9150 -0.8250 -0.8200 0.1701 0.1738 0.2628 0.2672 0.3238 0.3267 0.4084 0.4121 0.7643 0.7648 0.7885 0.7907 9.0352 9.0368 9.1112 9.1119 9.8377 9.8417 10.4393 10.4406 10.5203 10.5219 10.9030 10.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4999-0.3573 ( 6516 PWs) bands (ev): -19.3179 -19.3179 -19.3177 -19.3177 -17.0538 -17.0538 -17.0509 -17.0509 -16.7573 -16.7573 -16.7542 -16.7542 -16.6560 -16.6560 -16.6517 -16.6517 -7.3467 -7.3467 -7.3463 -7.3463 -5.3910 -5.3910 -5.3869 -5.3869 -4.5234 -4.5234 -4.5190 -4.5190 -4.4512 -4.4512 -4.4456 -4.4456 -2.1702 -2.1702 -2.1677 -2.1677 -1.6423 -1.6423 -1.6394 -1.6394 -1.4506 -1.4506 -1.4461 -1.4461 -1.0292 -1.0292 -1.0197 -1.0197 -0.8581 -0.8581 -0.8496 -0.8496 0.1645 0.1645 0.1723 0.1723 0.3192 0.3192 0.3257 0.3257 0.8573 0.8573 0.8591 0.8591 9.3156 9.3156 9.3181 9.3181 9.8082 9.8082 9.8097 9.8097 10.6519 10.6519 10.6533 10.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6531 PWs) bands (ev): -19.3881 -19.3880 -19.2805 -19.2801 -17.1333 -17.1284 -16.8941 -16.8904 -16.8076 -16.8055 -16.7159 -16.7121 -16.6729 -16.6719 -16.6385 -16.6382 -7.7441 -7.7438 -6.9822 -6.9806 -5.8084 -5.8010 -5.1386 -5.1373 -4.6579 -4.6505 -4.5635 -4.5561 -4.4533 -4.4476 -4.2787 -4.2761 -2.2143 -2.2098 -1.8523 -1.8436 -1.8229 -1.8170 -1.5451 -1.5416 -1.4779 -1.4690 -1.3020 -1.3015 -1.1571 -1.1525 -0.9648 -0.9601 -0.9538 -0.9493 -0.8433 -0.8404 0.1351 0.1405 0.3290 0.3386 0.4079 0.4180 0.5500 0.5522 0.6565 0.6590 0.7693 0.7710 8.0316 8.0317 9.5719 9.5737 9.9376 9.9421 10.5259 10.5354 10.7124 10.7156 10.7493 10.7547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787 ( 6548 PWs) bands (ev): -19.3730 -19.3728 -19.2969 -19.2965 -17.1060 -17.1015 -16.9478 -16.9455 -16.7743 -16.7728 -16.7214 -16.7180 -16.6688 -16.6655 -16.6444 -16.6412 -7.6630 -7.6627 -7.1478 -7.1470 -5.6362 -5.6298 -5.1794 -5.1762 -4.6218 -4.6160 -4.5552 -4.5486 -4.4818 -4.4755 -4.3413 -4.3377 -2.2084 -2.2050 -1.9274 -1.9241 -1.7411 -1.7316 -1.6647 -1.6609 -1.3765 -1.3726 -1.3245 -1.3217 -1.1576 -1.1544 -0.9983 -0.9945 -0.8847 -0.8827 -0.8071 -0.8055 0.0942 0.0976 0.2695 0.2742 0.4067 0.4147 0.5100 0.5193 0.6575 0.6609 0.8691 0.8713 8.2472 8.2473 9.4899 9.4919 9.7945 9.7976 10.4768 10.4807 10.6957 10.7047 10.8971 10.9035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3332-0.3573 ( 6528 PWs) bands (ev): -19.3356 -19.3356 -19.3353 -19.3353 -17.0350 -17.0350 -17.0316 -17.0316 -16.7404 -16.7404 -16.7365 -16.7365 -16.6569 -16.6569 -16.6522 -16.6522 -7.4399 -7.4399 -7.4394 -7.4394 -5.3509 -5.3509 -5.3454 -5.3454 -4.5500 -4.5500 -4.5435 -4.5435 -4.4729 -4.4729 -4.4676 -4.4676 -2.1170 -2.1170 -2.1134 -2.1134 -1.6463 -1.6463 -1.6405 -1.6405 -1.4006 -1.4006 -1.3960 -1.3960 -1.0471 -1.0471 -1.0367 -1.0367 -0.8270 -0.8270 -0.8182 -0.8182 0.1625 0.1625 0.1699 0.1699 0.3793 0.3793 0.3866 0.3866 0.8442 0.8442 0.8473 0.8473 8.8191 8.8191 8.8204 8.8204 10.1331 10.1331 10.1408 10.1408 10.8254 10.8254 10.8294 10.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1666-0.0000 ( 6543 PWs) bands (ev): -19.4559 -19.4559 -19.2737 -19.2733 -17.1675 -17.1637 -16.8030 -16.8030 -16.7574 -16.7573 -16.6868 -16.6815 -16.6755 -16.6752 -16.6332 -16.6327 -8.0719 -8.0718 -6.8747 -6.8725 -5.9085 -5.9012 -4.9424 -4.9424 -4.7906 -4.7831 -4.6970 -4.6896 -4.4400 -4.4343 -4.2674 -4.2672 -2.1788 -2.1728 -1.9152 -1.9019 -1.8041 -1.8036 -1.4106 -1.4004 -1.3872 -1.3867 -1.2231 -1.2215 -1.0265 -1.0229 -0.9808 -0.9646 -0.9547 -0.9409 -0.8561 -0.8541 0.1332 0.1372 0.2416 0.2463 0.3857 0.3940 0.6892 0.6895 0.7425 0.7432 0.9153 0.9154 7.3462 7.3462 9.4873 9.4875 10.2525 10.2567 10.4530 10.4599 10.5026 10.5149 10.7116 10.7128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1666 0.1787 ( 6547 PWs) bands (ev): -19.4315 -19.4314 -19.3030 -19.3027 -17.1193 -17.1157 -16.8774 -16.8757 -16.7261 -16.7246 -16.6918 -16.6882 -16.6694 -16.6651 -16.6403 -16.6367 -7.9500 -7.9499 -7.1625 -7.1617 -5.6459 -5.6400 -5.0292 -5.0247 -4.7244 -4.7230 -4.6555 -4.6513 -4.4922 -4.4857 -4.3404 -4.3374 -2.1409 -2.1361 -1.8919 -1.8885 -1.7653 -1.7578 -1.5019 -1.5011 -1.3491 -1.3448 -1.2159 -1.2076 -1.1423 -1.1401 -1.0054 -1.0006 -0.8804 -0.8756 -0.8260 -0.8230 0.0827 0.0848 0.3507 0.3581 0.5282 0.5315 0.5335 0.5434 0.6548 0.6635 0.9267 0.9294 7.6169 7.6170 9.1837 9.1846 10.0292 10.0387 10.5813 10.5845 10.7144 10.7321 10.7838 10.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1666-0.3573 ( 6538 PWs) bands (ev): -19.3696 -19.3696 -19.3694 -19.3694 -17.0029 -17.0029 -16.9999 -16.9999 -16.7048 -16.7048 -16.6999 -16.6999 -16.6549 -16.6549 -16.6494 -16.6494 -7.6147 -7.6147 -7.6143 -7.6143 -5.2710 -5.2710 -5.2653 -5.2653 -4.6203 -4.6203 -4.6122 -4.6122 -4.5018 -4.5018 -4.4965 -4.4965 -1.9982 -1.9982 -1.9936 -1.9936 -1.6515 -1.6515 -1.6432 -1.6432 -1.3024 -1.3024 -1.2999 -1.2999 -1.0642 -1.0642 -1.0511 -1.0511 -0.8514 -0.8514 -0.8422 -0.8422 0.2402 0.2402 0.2469 0.2469 0.4861 0.4861 0.4945 0.4945 0.8025 0.8025 0.8071 0.8071 8.3314 8.3314 8.3321 8.3321 10.2973 10.2973 10.3098 10.3098 10.8964 10.8964 10.9092 10.9092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002-0.0000 ( 6541 PWs) bands (ev): -19.4133 -19.4132 -19.2877 -19.2873 -17.1326 -17.1281 -16.8705 -16.8652 -16.8002 -16.7979 -16.7068 -16.7052 -16.6489 -16.6481 -16.6334 -16.6330 -7.8647 -7.8645 -7.0718 -7.0704 -5.6885 -5.6822 -5.0179 -5.0145 -4.7290 -4.7203 -4.6376 -4.6300 -4.4850 -4.4813 -4.3352 -4.3311 -2.2002 -2.1982 -1.8056 -1.7983 -1.7820 -1.7802 -1.5486 -1.5458 -1.4383 -1.4324 -1.3835 -1.3832 -1.1852 -1.1804 -0.8869 -0.8866 -0.8642 -0.8498 -0.7646 -0.7544 0.0383 0.0397 0.3238 0.3292 0.4630 0.4696 0.5600 0.5627 0.7382 0.7405 0.7891 0.7924 7.7970 7.7973 9.6765 9.6783 9.9107 9.9149 10.4681 10.4746 10.5842 10.5882 10.7806 10.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 0.1787 ( 6531 PWs) bands (ev): -19.3958 -19.3957 -19.3070 -19.3067 -17.1019 -17.0980 -16.9287 -16.9277 -16.7633 -16.7616 -16.7115 -16.7087 -16.6479 -16.6460 -16.6372 -16.6346 -7.7784 -7.7782 -7.2383 -7.2375 -5.5199 -5.5146 -5.0538 -5.0525 -4.6838 -4.6779 -4.6332 -4.6279 -4.5210 -4.5166 -4.3923 -4.3885 -2.1908 -2.1888 -1.8969 -1.8943 -1.7233 -1.7174 -1.6132 -1.6094 -1.3899 -1.3888 -1.3170 -1.3129 -1.1373 -1.1300 -0.9275 -0.9222 -0.8893 -0.8793 -0.8169 -0.8099 0.1028 0.1074 0.2725 0.2782 0.4441 0.4526 0.5297 0.5382 0.6863 0.6881 0.9081 0.9093 8.0279 8.0282 9.4445 9.4470 9.8306 9.8338 10.3506 10.3518 10.6507 10.6578 10.9209 10.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002-0.3573 ( 6542 PWs) bands (ev): -19.3523 -19.3523 -19.3522 -19.3522 -17.0231 -17.0231 -17.0210 -17.0210 -16.7286 -16.7286 -16.7252 -16.7252 -16.6437 -16.6437 -16.6405 -16.6405 -7.5421 -7.5421 -7.5417 -7.5417 -5.2307 -5.2307 -5.2268 -5.2268 -4.6113 -4.6113 -4.6059 -4.6059 -4.5240 -4.5240 -4.5199 -4.5199 -2.0899 -2.0899 -2.0876 -2.0876 -1.6417 -1.6417 -1.6376 -1.6376 -1.3217 -1.3217 -1.3208 -1.3208 -1.0213 -1.0213 -1.0086 -1.0086 -0.9006 -0.9006 -0.8902 -0.8902 0.2379 0.2379 0.2476 0.2476 0.3775 0.3775 0.3872 0.3872 0.8699 0.8699 0.8721 0.8721 8.6548 8.6548 8.6558 8.6558 10.1161 10.1161 10.1219 10.1219 10.7797 10.7797 10.7831 10.7831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669-0.0000 ( 6533 PWs) bands (ev): -19.3913 -19.3912 -19.2767 -19.2763 -17.1344 -17.1294 -16.9006 -16.8966 -16.8060 -16.8045 -16.7137 -16.7107 -16.6665 -16.6662 -16.6407 -16.6407 -7.7420 -7.7418 -6.9956 -6.9936 -5.7592 -5.7519 -5.1916 -5.1888 -4.6460 -4.6404 -4.5257 -4.5202 -4.4220 -4.4213 -4.3439 -4.3395 -2.1413 -2.1401 -1.9160 -1.9152 -1.8631 -1.8593 -1.5817 -1.5791 -1.4098 -1.4060 -1.3416 -1.3337 -1.1571 -1.1564 -0.9970 -0.9886 -0.9806 -0.9737 -0.7114 -0.7035 0.0626 0.0661 0.3484 0.3583 0.4416 0.4514 0.5158 0.5186 0.6807 0.6857 0.7609 0.7678 8.0200 8.0204 9.8572 9.8582 10.0636 10.0691 10.2535 10.2609 10.6459 10.6485 10.7808 10.7841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 0.1787 ( 6545 PWs) bands (ev): -19.3753 -19.3752 -19.2943 -19.2939 -17.1060 -17.1014 -16.9486 -16.9463 -16.7787 -16.7764 -16.7222 -16.7186 -16.6631 -16.6595 -16.6449 -16.6420 -7.6603 -7.6601 -7.1526 -7.1514 -5.6014 -5.5952 -5.2096 -5.2071 -4.6317 -4.6284 -4.5251 -4.5232 -4.4677 -4.4662 -4.3794 -4.3757 -2.1466 -2.1453 -1.8826 -1.8804 -1.8386 -1.8345 -1.7039 -1.7005 -1.4333 -1.4316 -1.2751 -1.2728 -1.1551 -1.1440 -0.9472 -0.9399 -0.9222 -0.9119 -0.7785 -0.7701 0.1067 0.1150 0.2409 0.2492 0.3838 0.3857 0.5468 0.5491 0.6673 0.6681 0.8517 0.8531 8.2502 8.2506 9.6143 9.6170 9.9672 9.9705 10.4130 10.4177 10.6214 10.6261 10.8738 10.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669-0.3573 ( 6526 PWs) bands (ev): -19.3356 -19.3356 -19.3353 -19.3353 -17.0337 -17.0337 -17.0302 -17.0302 -16.7454 -16.7454 -16.7408 -16.7408 -16.6537 -16.6537 -16.6490 -16.6490 -7.4379 -7.4379 -7.4373 -7.4373 -5.3421 -5.3421 -5.3378 -5.3378 -4.5808 -4.5808 -4.5770 -4.5770 -4.4581 -4.4581 -4.4522 -4.4522 -2.0567 -2.0567 -2.0540 -2.0540 -1.7343 -1.7343 -1.7310 -1.7310 -1.4001 -1.4001 -1.3973 -1.3973 -0.9574 -0.9574 -0.9456 -0.9456 -0.8837 -0.8837 -0.8738 -0.8738 0.1721 0.1721 0.1791 0.1791 0.3833 0.3833 0.3907 0.3907 0.8300 0.8300 0.8309 0.8309 8.8670 8.8670 8.8684 8.8684 10.2065 10.2065 10.2124 10.2124 10.8169 10.8169 10.8233 10.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335-0.0000 ( 6548 PWs) bands (ev): -19.3371 -19.3371 -19.2634 -19.2630 -17.1271 -17.1219 -16.9839 -16.9828 -16.8117 -16.8114 -16.7400 -16.7354 -16.6888 -16.6884 -16.6497 -16.6496 -7.4272 -7.4270 -6.9034 -6.9009 -5.8615 -5.8532 -5.4747 -5.4717 -4.5127 -4.5098 -4.3699 -4.3653 -4.3394 -4.3380 -4.3059 -4.3027 -2.0890 -2.0851 -2.0222 -2.0156 -1.9134 -1.9083 -1.6865 -1.6862 -1.4568 -1.4473 -1.4019 -1.3967 -1.2150 -1.2062 -1.1026 -1.1021 -1.0067 -1.0034 -0.7558 -0.7509 0.1196 0.1216 0.3708 0.3736 0.3800 0.3816 0.5077 0.5121 0.6130 0.6178 0.6858 0.6930 8.5832 8.5834 9.8972 9.8992 10.0879 10.1004 10.3583 10.3627 10.5103 10.5129 10.9633 10.9644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335 0.1787 ( 6533 PWs) bands (ev): -19.3266 -19.3264 -19.2745 -19.2741 -17.1088 -17.1037 -17.0094 -17.0068 -16.7994 -16.7976 -16.7512 -16.7468 -16.6822 -16.6776 -16.6552 -16.6521 -7.3671 -7.3667 -7.0080 -7.0062 -5.7529 -5.7457 -5.4867 -5.4838 -4.5088 -4.5075 -4.3968 -4.3955 -4.3737 -4.3716 -4.3190 -4.3162 -2.1038 -2.0978 -1.9787 -1.9715 -1.8625 -1.8587 -1.7989 -1.7960 -1.5813 -1.5778 -1.2915 -1.2876 -1.2166 -1.2097 -1.0409 -1.0347 -0.8660 -0.8599 -0.8143 -0.8098 0.1804 0.1864 0.1939 0.2001 0.2775 0.2807 0.5442 0.5466 0.6590 0.6602 0.7392 0.7425 8.7961 8.7970 9.9105 9.9168 9.9930 9.9958 10.4599 10.4642 10.6238 10.6274 10.9175 10.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335-0.3573 ( 6518 PWs) bands (ev): -19.3008 -19.3008 -19.3004 -19.3004 -17.0622 -17.0622 -17.0577 -17.0577 -16.7750 -16.7750 -16.7708 -16.7708 -16.6674 -16.6674 -16.6622 -16.6622 -7.2066 -7.2066 -7.2055 -7.2055 -5.5740 -5.5740 -5.5691 -5.5691 -4.4791 -4.4791 -4.4759 -4.4759 -4.3600 -4.3600 -4.3535 -4.3535 -2.0503 -2.0503 -2.0464 -2.0464 -1.8257 -1.8257 -1.8188 -1.8188 -1.5183 -1.5183 -1.5130 -1.5130 -0.9939 -0.9939 -0.9826 -0.9826 -0.8402 -0.8402 -0.8323 -0.8323 0.1189 0.1189 0.1248 0.1248 0.3715 0.3715 0.3795 0.3795 0.7571 0.7571 0.7594 0.7594 9.3477 9.3477 9.3508 9.3508 10.2885 10.2885 10.2943 10.2943 10.8253 10.8253 10.8295 10.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4998 0.0000 ( 6544 PWs) bands (ev): -19.2894 -19.2893 -19.2765 -19.2764 -17.0925 -17.0890 -17.0605 -17.0591 -16.8153 -16.8150 -16.7552 -16.7514 -16.6948 -16.6945 -16.6522 -16.6521 -7.0972 -7.0956 -7.0400 -7.0393 -5.8467 -5.8419 -5.6468 -5.6452 -4.4618 -4.4609 -4.3173 -4.3161 -4.3001 -4.2975 -4.2448 -4.2433 -2.1504 -2.1488 -1.9470 -1.9446 -1.9002 -1.8958 -1.8249 -1.8214 -1.5116 -1.5041 -1.4152 -1.4127 -1.2842 -1.2728 -1.1329 -1.1303 -0.9506 -0.9503 -0.8447 -0.8423 0.1686 0.1694 0.2768 0.2777 0.4717 0.4757 0.5409 0.5459 0.5695 0.5762 0.6103 0.6135 9.2261 9.2271 9.3766 9.3773 10.0294 10.0354 10.3243 10.3280 10.8515 10.8518 10.9960 10.9988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4998 0.1787 ( 6530 PWs) bands (ev): -19.2873 -19.2872 -19.2783 -19.2780 -17.0893 -17.0862 -17.0666 -17.0652 -16.8067 -16.8055 -16.7651 -16.7617 -16.6885 -16.6840 -16.6587 -16.6555 -7.0905 -7.0892 -7.0502 -7.0498 -5.7970 -5.7926 -5.6524 -5.6499 -4.4574 -4.4560 -4.3327 -4.3319 -4.3188 -4.3140 -4.2854 -4.2807 -2.1338 -2.1321 -2.0132 -2.0080 -1.9063 -1.9007 -1.7651 -1.7627 -1.5960 -1.5951 -1.3951 -1.3933 -1.2445 -1.2397 -1.0729 -1.0673 -0.9106 -0.9075 -0.8037 -0.7990 0.1537 0.1584 0.2338 0.2383 0.3311 0.3337 0.4529 0.4572 0.6602 0.6618 0.7063 0.7091 9.3782 9.3809 9.5751 9.5755 9.9888 9.9923 10.4512 10.4540 10.7975 10.7995 10.8993 10.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4998-0.3573 ( 6528 PWs) bands (ev): -19.2827 -19.2827 -19.2823 -19.2823 -17.0806 -17.0806 -17.0762 -17.0762 -16.7864 -16.7864 -16.7836 -16.7836 -16.6729 -16.6729 -16.6677 -16.6677 -7.0724 -7.0724 -7.0711 -7.0711 -5.7031 -5.7031 -5.6980 -5.6980 -4.4125 -4.4125 -4.4099 -4.4099 -4.3196 -4.3196 -4.3143 -4.3143 -2.1098 -2.1098 -2.1060 -2.1060 -1.7883 -1.7883 -1.7821 -1.7821 -1.5651 -1.5651 -1.5601 -1.5601 -1.0918 -1.0918 -1.0816 -1.0816 -0.8099 -0.8099 -0.8030 -0.8030 0.1372 0.1372 0.1460 0.1460 0.3447 0.3447 0.3538 0.3538 0.7285 0.7285 0.7312 0.7312 9.7326 9.7326 9.7368 9.7368 10.1198 10.1198 10.1233 10.1233 10.8014 10.8014 10.8030 10.8030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3331 0.0000 ( 6557 PWs) bands (ev): -19.3311 -19.3311 -19.2700 -19.2696 -17.1255 -17.1207 -16.9780 -16.9780 -16.8147 -16.8146 -16.7411 -16.7354 -16.6933 -16.6926 -16.6479 -16.6478 -7.4354 -7.4351 -6.8696 -6.8676 -5.9550 -5.9480 -5.3982 -5.3982 -4.5375 -4.5330 -4.4031 -4.3967 -4.3643 -4.3611 -4.2274 -4.2271 -2.1958 -2.1910 -1.9405 -1.9384 -1.8955 -1.8815 -1.6269 -1.6265 -1.5055 -1.5009 -1.3091 -1.3057 -1.2158 -1.2035 -1.0893 -1.0886 -1.0750 -1.0727 -0.8259 -0.8244 0.1905 0.1926 0.3102 0.3129 0.4570 0.4608 0.5084 0.5098 0.5447 0.5451 0.7038 0.7042 8.6237 8.6238 9.5665 9.5675 10.0476 10.0547 10.3582 10.3697 10.8313 10.8321 10.9710 10.9741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3331 0.1787 ( 6534 PWs) bands (ev): -19.3223 -19.3221 -19.2791 -19.2787 -17.1086 -17.1037 -17.0082 -17.0052 -16.7980 -16.7968 -16.7496 -16.7448 -16.6867 -16.6821 -16.6549 -16.6515 -7.3748 -7.3744 -6.9927 -6.9914 -5.8143 -5.8080 -5.4353 -5.4318 -4.5167 -4.5123 -4.4041 -4.3973 -4.3832 -4.3796 -4.2886 -4.2853 -2.1979 -2.1943 -1.9843 -1.9790 -1.7972 -1.7923 -1.7579 -1.7523 -1.4721 -1.4677 -1.3635 -1.3546 -1.2407 -1.2306 -1.0170 -1.0092 -0.9549 -0.9481 -0.7885 -0.7839 0.1185 0.1261 0.2447 0.2539 0.3261 0.3318 0.4932 0.5007 0.6461 0.6489 0.7711 0.7736 8.8146 8.8147 9.6767 9.6806 9.8735 9.8758 10.5561 10.5631 10.6527 10.6549 11.0137 11.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3331-0.3573 ( 6518 PWs) bands (ev): -19.3008 -19.3008 -19.3004 -19.3004 -17.0635 -17.0635 -17.0590 -17.0590 -16.7707 -16.7707 -16.7670 -16.7670 -16.6701 -16.6701 -16.6648 -16.6648 -7.2091 -7.2091 -7.2082 -7.2082 -5.5785 -5.5785 -5.5730 -5.5730 -4.4447 -4.4447 -4.4412 -4.4412 -4.3809 -4.3809 -4.3749 -4.3749 -2.1355 -2.1355 -2.1313 -2.1313 -1.6898 -1.6898 -1.6850 -1.6850 -1.5396 -1.5396 -1.5321 -1.5321 -1.0669 -1.0669 -1.0581 -1.0581 -0.7991 -0.7991 -0.7909 -0.7909 0.1121 0.1121 0.1205 0.1205 0.3573 0.3573 0.3650 0.3650 0.7774 0.7774 0.7806 0.7806 9.2886 9.2886 9.2903 9.2903 10.2008 10.2008 10.2085 10.2085 10.9121 10.9122 10.9169 10.9169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1665-0.0000 ( 6531 PWs) bands (ev): -19.3881 -19.3880 -19.2805 -19.2801 -17.1333 -17.1284 -16.8941 -16.8904 -16.8076 -16.8055 -16.7159 -16.7121 -16.6729 -16.6719 -16.6385 -16.6382 -7.7441 -7.7438 -6.9822 -6.9806 -5.8084 -5.8010 -5.1386 -5.1373 -4.6579 -4.6505 -4.5635 -4.5561 -4.4533 -4.4476 -4.2787 -4.2761 -2.2143 -2.2098 -1.8523 -1.8436 -1.8229 -1.8170 -1.5451 -1.5416 -1.4779 -1.4690 -1.3020 -1.3015 -1.1571 -1.1525 -0.9648 -0.9601 -0.9538 -0.9493 -0.8433 -0.8404 0.1351 0.1405 0.3290 0.3386 0.4079 0.4180 0.5500 0.5522 0.6565 0.6590 0.7693 0.7710 8.0316 8.0317 9.5719 9.5737 9.9376 9.9421 10.5259 10.5354 10.7124 10.7156 10.7493 10.7547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1665 0.1787 ( 6548 PWs) bands (ev): -19.3730 -19.3728 -19.2969 -19.2965 -17.1060 -17.1015 -16.9478 -16.9455 -16.7743 -16.7728 -16.7214 -16.7180 -16.6688 -16.6655 -16.6444 -16.6412 -7.6630 -7.6627 -7.1479 -7.1470 -5.6362 -5.6298 -5.1794 -5.1762 -4.6218 -4.6160 -4.5552 -4.5486 -4.4818 -4.4755 -4.3413 -4.3377 -2.2084 -2.2050 -1.9274 -1.9241 -1.7411 -1.7316 -1.6647 -1.6609 -1.3765 -1.3726 -1.3245 -1.3217 -1.1576 -1.1544 -0.9983 -0.9945 -0.8847 -0.8827 -0.8071 -0.8055 0.0942 0.0976 0.2695 0.2742 0.4067 0.4147 0.5100 0.5193 0.6575 0.6609 0.8691 0.8713 8.2472 8.2473 9.4899 9.4919 9.7945 9.7976 10.4768 10.4807 10.6958 10.7047 10.8971 10.9035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1665-0.3573 ( 6528 PWs) bands (ev): -19.3356 -19.3356 -19.3353 -19.3353 -17.0350 -17.0350 -17.0316 -17.0316 -16.7404 -16.7404 -16.7365 -16.7365 -16.6569 -16.6569 -16.6522 -16.6522 -7.4399 -7.4399 -7.4394 -7.4394 -5.3509 -5.3509 -5.3454 -5.3454 -4.5500 -4.5500 -4.5435 -4.5435 -4.4729 -4.4729 -4.4676 -4.4676 -2.1170 -2.1170 -2.1134 -2.1134 -1.6463 -1.6463 -1.6405 -1.6405 -1.4006 -1.4006 -1.3960 -1.3960 -1.0471 -1.0471 -1.0367 -1.0367 -0.8270 -0.8270 -0.8182 -0.8182 0.1625 0.1625 0.1699 0.1699 0.3793 0.3793 0.3866 0.3866 0.8442 0.8442 0.8473 0.8473 8.8191 8.8191 8.8204 8.8204 10.1331 10.1331 10.1408 10.1408 10.8254 10.8254 10.8294 10.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0003 0.0000 ( 6556 PWs) bands (ev): -19.3445 -19.3445 -19.3266 -19.3266 -17.0592 -17.0592 -16.9878 -16.9878 -16.8049 -16.8049 -16.7182 -16.7182 -16.6479 -16.6479 -16.6340 -16.6340 -7.4665 -7.4665 -7.4155 -7.4155 -5.4552 -5.4552 -5.1954 -5.1954 -4.6156 -4.6156 -4.5882 -4.5882 -4.5108 -4.5108 -4.3823 -4.3823 -2.1582 -2.1582 -1.8999 -1.8999 -1.7070 -1.7070 -1.6596 -1.6596 -1.5032 -1.5032 -1.3378 -1.3378 -1.2962 -1.2962 -0.8934 -0.8934 -0.8094 -0.8094 -0.7780 -0.7780 0.0856 0.0856 0.3629 0.3629 0.5096 0.5096 0.5325 0.5325 0.6394 0.6394 0.6715 0.6715 8.7147 8.7147 8.7954 8.7954 9.9614 9.9614 10.5675 10.5675 10.8331 10.8332 10.9343 10.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0003 0.1787 ( 6532 PWs) bands (ev): -19.3415 -19.3415 -19.3289 -19.3288 -17.0571 -17.0567 -17.0109 -17.0103 -16.7801 -16.7791 -16.7239 -16.7220 -16.6471 -16.6455 -16.6372 -16.6349 -7.4695 -7.4695 -7.4342 -7.4342 -5.3766 -5.3754 -5.1802 -5.1796 -4.6063 -4.6044 -4.5890 -4.5876 -4.5355 -4.5324 -4.4275 -4.4270 -2.1875 -2.1864 -2.0575 -2.0558 -1.6511 -1.6506 -1.6212 -1.6199 -1.3997 -1.3989 -1.3071 -1.3045 -1.2551 -1.2545 -0.9335 -0.9269 -0.8678 -0.8608 -0.8265 -0.8264 0.1528 0.1550 0.2953 0.2995 0.3615 0.3618 0.4038 0.4063 0.8132 0.8146 0.8203 0.8220 8.8797 8.8808 8.9167 8.9167 9.8130 9.8178 10.2564 10.2595 10.6463 10.6487 10.6731 10.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0003-0.3573 ( 6552 PWs) bands (ev): -19.3348 -19.3348 -19.3348 -19.3348 -17.0429 -17.0429 -17.0423 -17.0423 -16.7434 -16.7434 -16.7412 -16.7412 -16.6429 -16.6429 -16.6400 -16.6400 -7.4624 -7.4624 -7.4624 -7.4624 -5.2306 -5.2306 -5.2291 -5.2291 -4.5840 -4.5840 -4.5819 -4.5819 -4.5246 -4.5246 -4.5242 -4.5242 -2.1916 -2.1916 -2.1900 -2.1900 -1.5799 -1.5799 -1.5788 -1.5788 -1.3476 -1.3476 -1.3467 -1.3467 -1.0575 -1.0575 -1.0527 -1.0527 -0.9035 -0.9035 -0.8994 -0.8994 0.2200 0.2200 0.2283 0.2283 0.3190 0.3190 0.3254 0.3254 0.9046 0.9046 0.9060 0.9060 9.1272 9.1272 9.1292 9.1292 9.7089 9.7089 9.7098 9.7098 10.5564 10.5564 10.5573 10.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1664 0.0000 ( 6526 PWs) bands (ev): -19.3267 -19.3266 -19.3102 -19.3101 -17.0698 -17.0672 -17.0095 -17.0079 -16.8095 -16.8086 -16.7279 -16.7256 -16.6689 -16.6681 -16.6413 -16.6412 -7.3570 -7.3561 -7.3021 -7.3016 -5.5860 -5.5811 -5.3529 -5.3515 -4.5607 -4.5590 -4.4837 -4.4822 -4.4414 -4.4392 -4.3366 -4.3348 -2.1442 -2.1431 -1.9088 -1.9057 -1.8044 -1.8005 -1.7618 -1.7568 -1.4981 -1.4955 -1.2999 -1.2985 -1.2097 -1.2073 -0.9805 -0.9751 -0.9280 -0.9202 -0.8249 -0.8157 0.1376 0.1396 0.3597 0.3605 0.5130 0.5187 0.5238 0.5271 0.5805 0.5832 0.6304 0.6352 8.8949 8.8956 8.9467 8.9469 9.9713 9.9764 10.4714 10.4736 10.8456 10.8500 10.8986 10.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1664 0.1787 ( 6540 PWs) bands (ev): -19.3240 -19.3239 -19.3123 -19.3122 -17.0670 -17.0646 -17.0268 -17.0251 -16.7899 -16.7884 -16.7349 -16.7325 -16.6656 -16.6626 -16.6461 -16.6432 -7.3573 -7.3566 -7.3191 -7.3189 -5.5166 -5.5122 -5.3437 -5.3427 -4.5567 -4.5547 -4.4876 -4.4855 -4.4595 -4.4570 -4.3787 -4.3762 -2.1702 -2.1690 -2.0443 -2.0415 -1.7603 -1.7568 -1.6897 -1.6860 -1.4221 -1.4187 -1.3646 -1.3598 -1.1846 -1.1782 -0.9477 -0.9404 -0.9189 -0.9150 -0.8250 -0.8200 0.1701 0.1738 0.2628 0.2672 0.3238 0.3267 0.4084 0.4121 0.7643 0.7648 0.7885 0.7907 9.0352 9.0368 9.1112 9.1119 9.8377 9.8417 10.4393 10.4406 10.5203 10.5219 10.9029 10.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1664-0.3573 ( 6516 PWs) bands (ev): -19.3179 -19.3179 -19.3177 -19.3177 -17.0538 -17.0538 -17.0509 -17.0509 -16.7573 -16.7573 -16.7542 -16.7542 -16.6560 -16.6560 -16.6517 -16.6517 -7.3467 -7.3467 -7.3463 -7.3463 -5.3910 -5.3910 -5.3869 -5.3869 -4.5234 -4.5234 -4.5190 -4.5190 -4.4512 -4.4512 -4.4456 -4.4456 -2.1702 -2.1702 -2.1677 -2.1677 -1.6423 -1.6423 -1.6394 -1.6394 -1.4506 -1.4506 -1.4461 -1.4461 -1.0291 -1.0291 -1.0197 -1.0197 -0.8581 -0.8581 -0.8496 -0.8496 0.1645 0.1645 0.1723 0.1723 0.3192 0.3192 0.3257 0.3257 0.8573 0.8573 0.8591 0.8591 9.3156 9.3156 9.3181 9.3181 9.8082 9.8082 9.8097 9.8097 10.6519 10.6519 10.6533 10.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3330 0.0000 ( 6544 PWs) bands (ev): -19.2894 -19.2893 -19.2765 -19.2764 -17.0925 -17.0890 -17.0605 -17.0591 -16.8153 -16.8150 -16.7552 -16.7514 -16.6948 -16.6945 -16.6522 -16.6521 -7.0972 -7.0956 -7.0400 -7.0393 -5.8467 -5.8419 -5.6468 -5.6452 -4.4618 -4.4609 -4.3173 -4.3161 -4.3001 -4.2975 -4.2448 -4.2433 -2.1504 -2.1488 -1.9470 -1.9446 -1.9002 -1.8958 -1.8249 -1.8214 -1.5116 -1.5041 -1.4152 -1.4128 -1.2842 -1.2728 -1.1329 -1.1303 -0.9506 -0.9503 -0.8447 -0.8423 0.1686 0.1694 0.2768 0.2777 0.4717 0.4757 0.5409 0.5459 0.5695 0.5762 0.6103 0.6135 9.2261 9.2271 9.3766 9.3773 10.0294 10.0354 10.3243 10.3280 10.8515 10.8518 10.9960 10.9988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3330 0.1787 ( 6530 PWs) bands (ev): -19.2873 -19.2872 -19.2783 -19.2780 -17.0893 -17.0862 -17.0666 -17.0652 -16.8067 -16.8055 -16.7651 -16.7617 -16.6885 -16.6840 -16.6587 -16.6555 -7.0905 -7.0892 -7.0502 -7.0498 -5.7970 -5.7926 -5.6524 -5.6499 -4.4574 -4.4560 -4.3327 -4.3319 -4.3188 -4.3140 -4.2854 -4.2807 -2.1338 -2.1321 -2.0132 -2.0080 -1.9063 -1.9007 -1.7651 -1.7627 -1.5960 -1.5951 -1.3951 -1.3933 -1.2445 -1.2397 -1.0729 -1.0673 -0.9106 -0.9075 -0.8037 -0.7990 0.1537 0.1583 0.2338 0.2383 0.3311 0.3337 0.4529 0.4572 0.6602 0.6618 0.7063 0.7091 9.3782 9.3809 9.5751 9.5755 9.9888 9.9923 10.4512 10.4540 10.7975 10.7995 10.8993 10.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3330-0.3573 ( 6528 PWs) bands (ev): -19.2827 -19.2827 -19.2823 -19.2823 -17.0806 -17.0806 -17.0762 -17.0762 -16.7864 -16.7864 -16.7836 -16.7836 -16.6729 -16.6729 -16.6677 -16.6677 -7.0724 -7.0724 -7.0711 -7.0711 -5.7031 -5.7031 -5.6980 -5.6980 -4.4125 -4.4125 -4.4099 -4.4099 -4.3196 -4.3196 -4.3143 -4.3143 -2.1098 -2.1098 -2.1060 -2.1060 -1.7883 -1.7883 -1.7821 -1.7821 -1.5651 -1.5651 -1.5601 -1.5601 -1.0918 -1.0918 -1.0816 -1.0816 -0.8099 -0.8099 -0.8030 -0.8030 0.1372 0.1372 0.1460 0.1460 0.3447 0.3447 0.3538 0.3538 0.7285 0.7285 0.7312 0.7312 9.7326 9.7326 9.7368 9.7368 10.1198 10.1198 10.1233 10.1233 10.8013 10.8014 10.8030 10.8030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5003 0.0000 ( 6572 PWs) bands (ev): -19.2696 -19.2696 -19.2593 -19.2593 -17.0997 -17.0997 -17.0939 -17.0939 -16.8166 -16.8166 -16.7705 -16.7705 -16.7013 -16.7013 -16.6563 -16.6563 -6.9201 -6.9201 -6.8819 -6.8819 -5.9978 -5.9978 -5.8189 -5.8189 -4.4141 -4.4141 -4.2385 -4.2385 -4.2250 -4.2250 -4.1974 -4.1974 -2.1882 -2.1882 -1.9575 -1.9575 -1.8870 -1.8870 -1.8282 -1.8282 -1.5678 -1.5678 -1.4767 -1.4767 -1.4346 -1.4346 -1.1977 -1.1977 -0.8620 -0.8620 -0.8580 -0.8580 0.1461 0.1461 0.2053 0.2053 0.4909 0.4909 0.5579 0.5579 0.5779 0.5779 0.6142 0.6142 9.4293 9.4293 9.6507 9.6507 10.1356 10.1356 10.1682 10.1682 10.8651 10.8651 10.9943 10.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5003 0.1787 ( 6544 PWs) bands (ev): -19.2681 -19.2678 -19.2608 -19.2605 -17.0995 -17.0965 -17.0955 -17.0922 -16.8127 -16.8117 -16.7810 -16.7804 -16.6948 -16.6902 -16.6634 -16.6602 -6.9102 -6.9086 -6.8830 -6.8814 -5.9644 -5.9606 -5.8357 -5.8313 -4.4103 -4.4091 -4.2649 -4.2630 -4.2484 -4.2464 -4.2299 -4.2251 -2.1191 -2.1175 -1.9821 -1.9743 -1.9498 -1.9406 -1.8206 -1.8100 -1.7062 -1.6977 -1.3789 -1.3721 -1.3352 -1.3344 -1.2121 -1.2033 -0.8871 -0.8851 -0.7659 -0.7624 0.1633 0.1673 0.1684 0.1722 0.4590 0.4646 0.4690 0.4755 0.5769 0.5783 0.6406 0.6438 9.6019 9.6060 9.8096 9.8097 10.2863 10.2883 10.2916 10.2981 10.8206 10.8245 11.0211 11.0224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5003-0.3573 ( 6512 PWs) bands (ev): -19.2644 -19.2644 -19.2640 -19.2640 -17.0973 -17.0973 -17.0929 -17.0929 -16.7994 -16.7994 -16.7987 -16.7987 -16.6784 -16.6784 -16.6733 -16.6733 -6.8917 -6.8917 -6.8894 -6.8894 -5.8904 -5.8904 -5.8846 -5.8846 -4.3629 -4.3629 -4.3615 -4.3615 -4.2498 -4.2498 -4.2468 -4.2468 -2.0263 -2.0263 -2.0220 -2.0220 -1.9377 -1.9377 -1.9257 -1.9257 -1.5697 -1.5697 -1.5659 -1.5659 -1.1896 -1.1896 -1.1792 -1.1792 -0.7925 -0.7925 -0.7894 -0.7894 0.1675 0.1675 0.1749 0.1749 0.3959 0.3959 0.4060 0.4060 0.6191 0.6191 0.6229 0.6229 9.9380 9.9380 9.9418 9.9418 10.5724 10.5724 10.5791 10.5791 10.7734 10.7735 10.7752 10.7752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.4024 ev ! total energy = -298.57111866 Ry Harris-Foulkes estimate = -298.57111866 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -202.20169189 Ry hartree contribution = 131.77040408 Ry xc contribution = -75.50640466 Ry ewald contribution = -152.63342619 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file AlPO4.save init_run : 17.98s CPU 34.82s WALL ( 1 calls) electrons : 923.31s CPU 941.14s WALL ( 1 calls) Called by init_run: wfcinit : 13.23s CPU 14.07s WALL ( 1 calls) potinit : 0.72s CPU 2.56s WALL ( 1 calls) Called by electrons: c_bands : 819.23s CPU 833.35s WALL ( 21 calls) sum_band : 92.60s CPU 94.15s WALL ( 21 calls) v_of_rho : 0.73s CPU 1.50s WALL ( 22 calls) v_h : 0.02s CPU 0.03s WALL ( 22 calls) v_xc : 0.70s CPU 1.05s WALL ( 22 calls) newd : 9.97s CPU 10.45s WALL ( 22 calls) mix_rho : 0.90s CPU 1.77s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.44s CPU 1.94s WALL ( 2580 calls) cegterg : 793.87s CPU 807.59s WALL ( 1260 calls) Called by sum_band: sum_band:bec : 10.20s CPU 10.37s WALL ( 1260 calls) addusdens : 3.90s CPU 3.97s WALL ( 21 calls) Called by *egterg: h_psi : 412.31s CPU 417.78s WALL ( 5501 calls) s_psi : 54.19s CPU 54.42s WALL ( 5501 calls) g_psi : 0.85s CPU 0.77s WALL ( 4181 calls) cdiaghg : 205.67s CPU 205.03s WALL ( 5441 calls) cegterg:over : 61.41s CPU 60.65s WALL ( 4181 calls) cegterg:upda : 16.81s CPU 18.13s WALL ( 4181 calls) cegterg:last : 10.35s CPU 10.74s WALL ( 1439 calls) Called by h_psi: h_psi:vloc : 303.11s CPU 306.35s WALL ( 5501 calls) h_psi:vnl : 108.61s CPU 110.43s WALL ( 5501 calls) add_vuspsi : 42.86s CPU 44.77s WALL ( 5501 calls) General routines calbec : 87.11s CPU 87.03s WALL ( 6761 calls) fft : 1.23s CPU 2.01s WALL ( 666 calls) ffts : 0.09s CPU 0.08s WALL ( 172 calls) fftw : 337.27s CPU 339.03s WALL ( 1337436 calls) interpolate : 0.32s CPU 0.61s WALL ( 172 calls) Parallel routines fft_scatter : 199.01s CPU 197.28s WALL ( 1338274 calls) PWSCF : 15m57.25s CPU 17m28.18s WALL This run was terminated on: 8:51:53 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=