Program PWSCF v.5.1.1 starts on 15Dec2015 at 16:28:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 80 46 13 2552 1116 177 Max 82 47 14 2554 1134 180 Sum 3855 2221 659 122537 54047 8587 bravais-lattice index = 14 lattice parameter (alat) = 15.6476 a.u. unit-cell volume = 1243.3154 (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)= 15.647555 celldm(2)= 0.609437 celldm(3)= 0.611625 celldm(4)= 0.491960 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.609437 0.000000 ) a(3) = ( 0.000000 0.300895 0.532492 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.640859 -0.927200 ) b(3) = ( 0.000000 0.000000 1.877963 ) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3129938), wk = 0.0185185 k( 3) = ( 0.0000000 0.0000000 0.6259876), wk = 0.0185185 k( 4) = ( 0.0000000 0.0000000 -0.9389814), wk = 0.0092593 k( 5) = ( 0.0000000 0.2734764 -0.1545334), wk = 0.0185185 k( 6) = ( 0.0000000 0.2734764 0.1584604), wk = 0.0185185 k( 7) = ( 0.0000000 0.2734764 0.4714542), wk = 0.0185185 k( 8) = ( 0.0000000 0.2734764 -1.0935148), wk = 0.0185185 k( 9) = ( 0.0000000 0.2734764 -0.7805210), wk = 0.0185185 k( 10) = ( 0.0000000 0.2734764 -0.4675272), wk = 0.0185185 k( 11) = ( 0.0000000 0.5469528 -0.3090668), wk = 0.0185185 k( 12) = ( 0.0000000 0.5469528 0.0039270), wk = 0.0185185 k( 13) = ( 0.0000000 0.5469528 0.3169208), wk = 0.0185185 k( 14) = ( 0.0000000 0.5469528 -1.2480482), wk = 0.0185185 k( 15) = ( 0.0000000 0.5469528 -0.9350544), wk = 0.0185185 k( 16) = ( 0.0000000 0.5469528 -0.6220606), wk = 0.0185185 k( 17) = ( 0.0000000 -0.8204293 0.4636002), wk = 0.0092593 k( 18) = ( 0.0000000 -0.8204293 0.7765940), wk = 0.0185185 k( 19) = ( 0.0000000 -0.8204293 1.0895878), wk = 0.0185185 k( 20) = ( 0.0000000 -0.8204293 -0.4753813), wk = 0.0092593 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.3129938), wk = 0.0370370 k( 23) = ( 0.3333333 -0.0000000 0.6259876), wk = 0.0370370 k( 24) = ( 0.3333333 -0.0000000 -0.9389814), wk = 0.0185185 k( 25) = ( 0.3333333 0.2734764 -0.1545334), wk = 0.0370370 k( 26) = ( 0.3333333 0.2734764 0.1584604), wk = 0.0370370 k( 27) = ( 0.3333333 0.2734764 0.4714542), wk = 0.0370370 k( 28) = ( 0.3333333 0.2734764 -1.0935148), wk = 0.0370370 k( 29) = ( 0.3333333 0.2734764 -0.7805210), wk = 0.0370370 k( 30) = ( 0.3333333 0.2734764 -0.4675272), wk = 0.0370370 k( 31) = ( 0.3333333 0.5469528 -0.3090668), wk = 0.0370370 k( 32) = ( 0.3333333 0.5469528 0.0039270), wk = 0.0370370 k( 33) = ( 0.3333333 0.5469528 0.3169208), wk = 0.0370370 k( 34) = ( 0.3333333 0.5469528 -1.2480482), wk = 0.0370370 k( 35) = ( 0.3333333 0.5469528 -0.9350544), wk = 0.0370370 k( 36) = ( 0.3333333 0.5469528 -0.6220606), wk = 0.0370370 k( 37) = ( 0.3333333 -0.8204293 0.4636002), wk = 0.0185185 k( 38) = ( 0.3333333 -0.8204293 0.7765940), wk = 0.0370370 k( 39) = ( 0.3333333 -0.8204293 1.0895878), wk = 0.0370370 k( 40) = ( 0.3333333 -0.8204293 -0.4753813), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0185185 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0092593 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0185185 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0370370 k( 23) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 24) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0185185 k( 25) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0370370 k( 26) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0370370 k( 27) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0370370 k( 29) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0370370 k( 30) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 33) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 34) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 k( 35) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0370370 k( 37) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 40) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 Dense grid: 122537 G-vectors FFT dimensions: ( 90, 60, 60) Smooth grid: 54047 G-vectors FFT dimensions: ( 72, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 294, 76) NL pseudopotentials 0.56 Mb ( 147, 248) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2553) G-vector shells 0.02 Mb ( 2553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 294, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 1.32 Mb ( 10800, 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 52.5 secs per-process dynamical memory: 72.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 95.2 secs total energy = -298.08263475 Ry Harris-Foulkes estimate = -299.46735953 Ry estimated scf accuracy < 3.43553749 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.37E-03, avg # of iterations = 1.0 total cpu time spent up to now is 113.6 secs total energy = -297.73853629 Ry Harris-Foulkes estimate = -298.26863644 Ry estimated scf accuracy < 0.88899912 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 4.6 total cpu time spent up to now is 163.8 secs total energy = -298.39015525 Ry Harris-Foulkes estimate = -298.72801975 Ry estimated scf accuracy < 0.93251777 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 1.0 total cpu time spent up to now is 183.3 secs total energy = -298.15815713 Ry Harris-Foulkes estimate = -298.42140929 Ry estimated scf accuracy < 0.34233348 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 4.0 total cpu time spent up to now is 231.7 secs total energy = -298.47221592 Ry Harris-Foulkes estimate = -298.93482822 Ry estimated scf accuracy < 1.50437183 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 1.1 total cpu time spent up to now is 252.3 secs total energy = -298.01501641 Ry Harris-Foulkes estimate = -298.50100204 Ry estimated scf accuracy < 0.69576345 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 4.0 total cpu time spent up to now is 300.4 secs total energy = -298.21514960 Ry Harris-Foulkes estimate = -298.73536593 Ry estimated scf accuracy < 0.92355244 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 4.2 total cpu time spent up to now is 342.3 secs total energy = -298.45017910 Ry Harris-Foulkes estimate = -298.45014290 Ry estimated scf accuracy < 0.01632288 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 3.4 total cpu time spent up to now is 369.1 secs total energy = -298.44790512 Ry Harris-Foulkes estimate = -298.45219332 Ry estimated scf accuracy < 0.01767058 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 1.7 total cpu time spent up to now is 392.1 secs total energy = -298.44083861 Ry Harris-Foulkes estimate = -298.44817299 Ry estimated scf accuracy < 0.00973627 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 3.6 total cpu time spent up to now is 437.6 secs total energy = -298.44746481 Ry Harris-Foulkes estimate = -298.45046608 Ry estimated scf accuracy < 0.01214025 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 457.3 secs total energy = -298.44617359 Ry Harris-Foulkes estimate = -298.44764165 Ry estimated scf accuracy < 0.00655983 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 1.8 total cpu time spent up to now is 478.3 secs total energy = -298.44590481 Ry Harris-Foulkes estimate = -298.44657965 Ry estimated scf accuracy < 0.00291009 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-06, avg # of iterations = 4.2 total cpu time spent up to now is 509.1 secs total energy = -298.44677867 Ry Harris-Foulkes estimate = -298.44646798 Ry estimated scf accuracy < 0.00050157 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.84E-07, avg # of iterations = 4.2 total cpu time spent up to now is 539.6 secs total energy = -298.44657632 Ry Harris-Foulkes estimate = -298.44686450 Ry estimated scf accuracy < 0.00096108 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.84E-07, avg # of iterations = 1.4 total cpu time spent up to now is 559.6 secs total energy = -298.44649243 Ry Harris-Foulkes estimate = -298.44660340 Ry estimated scf accuracy < 0.00044677 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.98E-07, avg # of iterations = 3.0 total cpu time spent up to now is 587.6 secs total energy = -298.44662535 Ry Harris-Foulkes estimate = -298.44655814 Ry estimated scf accuracy < 0.00010280 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 1.6 total cpu time spent up to now is 607.9 secs total energy = -298.44656317 Ry Harris-Foulkes estimate = -298.44663263 Ry estimated scf accuracy < 0.00022708 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 1.1 total cpu time spent up to now is 629.3 secs total energy = -298.44652019 Ry Harris-Foulkes estimate = -298.44656780 Ry estimated scf accuracy < 0.00011209 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 3.0 total cpu time spent up to now is 658.2 secs total energy = -298.44654173 Ry Harris-Foulkes estimate = -298.44654296 Ry estimated scf accuracy < 0.00000324 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 704.9 secs total energy = -298.44654417 Ry Harris-Foulkes estimate = -298.44654397 Ry estimated scf accuracy < 0.00000076 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.9 total cpu time spent up to now is 730.4 secs total energy = -298.44654345 Ry Harris-Foulkes estimate = -298.44654424 Ry estimated scf accuracy < 0.00000129 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.0 total cpu time spent up to now is 762.2 secs total energy = -298.44654372 Ry Harris-Foulkes estimate = -298.44654385 Ry estimated scf accuracy < 0.00000057 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.89E-10, avg # of iterations = 1.0 total cpu time spent up to now is 782.8 secs total energy = -298.44654415 Ry Harris-Foulkes estimate = -298.44654374 Ry estimated scf accuracy < 0.00000028 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 820.6 secs total energy = -298.44654331 Ry Harris-Foulkes estimate = -298.44654443 Ry estimated scf accuracy < 0.00000217 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 3.5 total cpu time spent up to now is 863.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6743 PWs) bands (ev): -20.1671 -20.1671 -20.0131 -20.0131 -17.5021 -17.5021 -17.4291 -17.4291 -17.1850 -17.1850 -17.0335 -17.0335 -16.9896 -16.9896 -16.8823 -16.8823 -9.0548 -9.0548 -8.0935 -8.0935 -5.7777 -5.7777 -5.4596 -5.4596 -5.4268 -5.4268 -5.2256 -5.2256 -5.1736 -5.1736 -4.9760 -4.9760 -2.6719 -2.6719 -2.2384 -2.2384 -2.0659 -2.0659 -2.0204 -2.0204 -1.9098 -1.9098 -1.4596 -1.4596 -1.4292 -1.4292 -1.3715 -1.3715 -1.3007 -1.3007 -1.2340 -1.2340 -0.1742 -0.1742 -0.0021 -0.0021 0.6508 0.6508 0.8205 0.8205 0.8845 0.8845 0.9195 0.9195 6.5534 6.5534 8.8867 8.8867 9.2824 9.2824 10.0113 10.0113 10.2210 10.2210 10.3542 10.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3130 ( 6769 PWs) bands (ev): -20.1325 -20.1325 -19.9914 -19.9912 -17.5560 -17.5544 -17.4220 -17.4217 -17.2145 -17.2110 -17.0645 -17.0641 -17.0179 -17.0133 -16.8883 -16.8875 -8.8589 -8.8588 -7.9145 -7.9140 -6.0237 -6.0189 -5.4756 -5.4692 -5.4073 -5.4020 -5.2043 -5.2020 -5.0554 -5.0522 -4.9103 -4.9053 -2.6609 -2.6596 -2.2819 -2.2799 -2.1062 -2.1036 -1.9943 -1.9896 -1.8787 -1.8781 -1.5892 -1.5798 -1.4949 -1.4809 -1.4486 -1.4369 -1.2955 -1.2927 -1.1998 -1.1956 -0.2266 -0.2243 -0.0655 -0.0637 0.5956 0.6064 0.6387 0.6451 0.7094 0.7132 0.8174 0.8274 6.8736 6.8737 9.0862 9.0875 9.4763 9.4767 10.0718 10.0873 10.4097 10.4226 10.5989 10.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6260 ( 6762 PWs) bands (ev): -20.0540 -20.0539 -19.9510 -19.9507 -17.6544 -17.6530 -17.4309 -17.4302 -17.2651 -17.2618 -17.1890 -17.1873 -16.9964 -16.9934 -16.9009 -16.9000 -8.3805 -8.3803 -7.5191 -7.5174 -6.4641 -6.4587 -5.6410 -5.6403 -5.3143 -5.3104 -5.1244 -5.1217 -4.8758 -4.8707 -4.7958 -4.7887 -2.6252 -2.6222 -2.3965 -2.3918 -2.2266 -2.2242 -1.9838 -1.9823 -1.9230 -1.9189 -1.7310 -1.7276 -1.6174 -1.6151 -1.5031 -1.5012 -1.2299 -1.2288 -1.1766 -1.1731 -0.2901 -0.2861 -0.1307 -0.1265 0.1977 0.2039 0.3240 0.3267 0.5198 0.5238 0.6830 0.6853 7.7085 7.7087 9.4475 9.4486 9.8226 9.8236 10.1280 10.1298 10.6472 10.6574 10.7067 10.7181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.9390 ( 6736 PWs) bands (ev): -20.0057 -20.0057 -19.9362 -19.9362 -17.7026 -17.7026 -17.4488 -17.4488 -17.2971 -17.2971 -17.2284 -17.2284 -16.9845 -16.9845 -16.9077 -16.9077 -8.0276 -8.0276 -7.3561 -7.3561 -6.6709 -6.6709 -5.7966 -5.7966 -5.2523 -5.2523 -5.0852 -5.0852 -4.7746 -4.7746 -4.7515 -4.7515 -2.5738 -2.5738 -2.4469 -2.4469 -2.4233 -2.4233 -2.0816 -2.0816 -1.8406 -1.8406 -1.8066 -1.8066 -1.5786 -1.5786 -1.4426 -1.4426 -1.2761 -1.2761 -1.1807 -1.1807 -0.2592 -0.2592 -0.1771 -0.1771 0.0093 0.0093 0.1611 0.1611 0.3303 0.3303 0.6835 0.6835 8.6859 8.6859 8.9738 8.9738 9.6628 9.6628 10.3895 10.3895 10.6453 10.6453 10.6558 10.6558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2735-0.1545 ( 6754 PWs) bands (ev): -20.1280 -20.1280 -19.9891 -19.9889 -17.6082 -17.6058 -17.4375 -17.4364 -17.2036 -17.1995 -17.0373 -17.0368 -16.9970 -16.9966 -16.8839 -16.8832 -8.8575 -8.8574 -7.9049 -7.9043 -6.0328 -6.0272 -5.5203 -5.5194 -5.3798 -5.3751 -5.1638 -5.1595 -5.0831 -5.0795 -4.9107 -4.9082 -2.6575 -2.6562 -2.2355 -2.2341 -2.0676 -2.0654 -1.9964 -1.9948 -1.9590 -1.9575 -1.6416 -1.6405 -1.4904 -1.4807 -1.4275 -1.4163 -1.2984 -1.2942 -1.1996 -1.1937 -0.2670 -0.2657 -0.0262 -0.0257 0.5298 0.5361 0.6465 0.6500 0.7316 0.7354 0.9058 0.9091 6.8797 6.8798 9.0905 9.0921 9.4946 9.4962 10.0883 10.1033 10.3719 10.3839 10.5593 10.5616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2735 0.1585 ( 6771 PWs) bands (ev): -20.1324 -20.1324 -19.9900 -19.9898 -17.5655 -17.5634 -17.4243 -17.4239 -17.2272 -17.2234 -17.0521 -17.0508 -17.0072 -17.0022 -16.8864 -16.8860 -8.8771 -8.8771 -7.9352 -7.9350 -5.9828 -5.9775 -5.4601 -5.4504 -5.3665 -5.3617 -5.2441 -5.2388 -5.1094 -5.1081 -4.8763 -4.8708 -2.6506 -2.6488 -2.2945 -2.2926 -2.1040 -2.1018 -2.0265 -2.0217 -1.8934 -1.8911 -1.6009 -1.5956 -1.4688 -1.4543 -1.4284 -1.4142 -1.3287 -1.3258 -1.1885 -1.1859 -0.1985 -0.1963 -0.0550 -0.0517 0.5536 0.5561 0.6748 0.6832 0.7384 0.7421 0.8471 0.8540 6.8835 6.8837 9.0894 9.0914 9.4483 9.4496 10.1195 10.1313 10.3807 10.3855 10.4526 10.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2735 0.4715 ( 6780 PWs) bands (ev): -20.0780 -20.0779 -19.9589 -19.9586 -17.6164 -17.6141 -17.4261 -17.4257 -17.2558 -17.2538 -17.1736 -17.1733 -16.9931 -16.9902 -16.8975 -16.8964 -8.5503 -8.5499 -7.6641 -7.6630 -6.2963 -6.2905 -5.5273 -5.5181 -5.3669 -5.3584 -5.1631 -5.1584 -4.9466 -4.9438 -4.7934 -4.7874 -2.6268 -2.6242 -2.3928 -2.3894 -2.1963 -2.1930 -2.0053 -2.0042 -1.8475 -1.8440 -1.7799 -1.7726 -1.5578 -1.5411 -1.4540 -1.4401 -1.3077 -1.3048 -1.1694 -1.1658 -0.2019 -0.1975 -0.1144 -0.1103 0.3173 0.3252 0.4285 0.4361 0.5482 0.5496 0.7076 0.7105 7.4641 7.4644 9.3650 9.3663 9.8267 9.8293 10.3065 10.3158 10.4340 10.4443 10.6724 10.6734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2735-1.0935 ( 6753 PWs) bands (ev): -20.0067 -20.0066 -19.9339 -19.9336 -17.7087 -17.7066 -17.4606 -17.4594 -17.3112 -17.3064 -17.2027 -17.2013 -16.9853 -16.9840 -16.9058 -16.9052 -8.0534 -8.0527 -7.3814 -7.3787 -6.6289 -6.6236 -5.8189 -5.8138 -5.2739 -5.2685 -5.0442 -5.0400 -4.8010 -4.7982 -4.7453 -4.7430 -2.5810 -2.5772 -2.4984 -2.4937 -2.3945 -2.3899 -2.0856 -2.0845 -1.8729 -1.8675 -1.6692 -1.6592 -1.5916 -1.5814 -1.4984 -1.4908 -1.2667 -1.2661 -1.1683 -1.1662 -0.3005 -0.2947 -0.0433 -0.0365 0.0045 0.0109 0.0710 0.0743 0.3735 0.3774 0.6270 0.6289 8.4328 8.4333 9.5170 9.5179 9.7220 9.7226 10.4107 10.4159 10.6149 10.6195 10.6692 10.6759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2735-0.7805 ( 6755 PWs) bands (ev): -19.9983 -19.9981 -19.9362 -19.9359 -17.7362 -17.7343 -17.5064 -17.5054 -17.2920 -17.2868 -17.1465 -17.1456 -16.9988 -16.9953 -16.9023 -16.9021 -8.0058 -8.0050 -7.3507 -7.3487 -6.6478 -6.6413 -5.9249 -5.9226 -5.2174 -5.2141 -5.0373 -5.0317 -4.8407 -4.8347 -4.7339 -4.7276 -2.5806 -2.5768 -2.4729 -2.4706 -2.3697 -2.3674 -2.1291 -2.1275 -1.8174 -1.8143 -1.6856 -1.6774 -1.5902 -1.5838 -1.4909 -1.4834 -1.3098 -1.3055 -1.1882 -1.1866 -0.2385 -0.2347 -0.1850 -0.1778 -0.0519 -0.0474 0.1239 0.1304 0.4087 0.4112 0.6595 0.6641 8.4189 8.4191 9.5371 9.5383 9.6792 9.6804 10.3864 10.3898 10.6653 10.6668 10.8043 10.8132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2735-0.4675 ( 6779 PWs) bands (ev): -20.0671 -20.0670 -19.9584 -19.9581 -17.6858 -17.6834 -17.4791 -17.4779 -17.2384 -17.2327 -17.0608 -17.0603 -17.0230 -17.0186 -16.8922 -16.8916 -8.4990 -8.4988 -7.5865 -7.5851 -6.3779 -6.3708 -5.7007 -5.6990 -5.2797 -5.2769 -5.0948 -5.0898 -4.9509 -4.9458 -4.8283 -4.8242 -2.6331 -2.6313 -2.3274 -2.3253 -2.0920 -2.0867 -2.0120 -2.0090 -1.9354 -1.9320 -1.8076 -1.8053 -1.5439 -1.5406 -1.4333 -1.4301 -1.3574 -1.3526 -1.1812 -1.1750 -0.3288 -0.3263 -0.0894 -0.0861 0.3115 0.3172 0.3571 0.3660 0.5601 0.5639 0.8048 0.8113 7.4568 7.4569 9.3445 9.3459 9.8537 9.8570 10.1534 10.1611 10.7360 10.7414 10.8700 10.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5470-0.3091 ( 6756 PWs) bands (ev): -20.0360 -20.0359 -19.9467 -19.9463 -17.7523 -17.7503 -17.5626 -17.5623 -17.1975 -17.1946 -17.0446 -17.0440 -17.0073 -17.0069 -16.8885 -16.8879 -8.3672 -8.3672 -7.4845 -7.4822 -6.4514 -6.4437 -5.8236 -5.8205 -5.2283 -5.2213 -5.0356 -5.0271 -4.9678 -4.9646 -4.7839 -4.7818 -2.5998 -2.5973 -2.1942 -2.1924 -2.1727 -2.1721 -2.0953 -2.0935 -1.9590 -1.9584 -1.8541 -1.8533 -1.6031 -1.5999 -1.5430 -1.5418 -1.3447 -1.3362 -1.1925 -1.1856 -0.3027 -0.3005 -0.1056 -0.1043 0.2473 0.2525 0.3061 0.3094 0.4506 0.4529 0.9037 0.9052 7.7280 7.7281 9.4738 9.4751 9.9548 9.9601 10.1258 10.1286 10.5581 10.5653 10.7677 10.7817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5470 0.0039 ( 6775 PWs) bands (ev): -20.0673 -20.0672 -19.9551 -19.9547 -17.6972 -17.6952 -17.4975 -17.4970 -17.2359 -17.2318 -17.0519 -17.0504 -17.0066 -17.0024 -16.8871 -16.8864 -8.5449 -8.5446 -7.6439 -7.6424 -6.2982 -6.2915 -5.6328 -5.6257 -5.2991 -5.2897 -5.0906 -5.0850 -5.0277 -5.0247 -4.7845 -4.7790 -2.6003 -2.5977 -2.3172 -2.3143 -2.1486 -2.1426 -2.0428 -2.0388 -1.9978 -1.9969 -1.8031 -1.7994 -1.5446 -1.5351 -1.4579 -1.4430 -1.3189 -1.3113 -1.1742 -1.1717 -0.2456 -0.2424 -0.0731 -0.0679 0.2678 0.2718 0.4501 0.4537 0.5642 0.5673 0.8230 0.8244 7.4787 7.4789 9.3811 9.3829 9.8259 9.8278 10.3559 10.3642 10.5201 10.5272 10.6434 10.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5470 0.3169 ( 6781 PWs) bands (ev): -20.0546 -20.0545 -19.9457 -19.9454 -17.6756 -17.6738 -17.4598 -17.4592 -17.2911 -17.2884 -17.1221 -17.1215 -16.9887 -16.9854 -16.8955 -16.8948 -8.4538 -8.4537 -7.6052 -7.6042 -6.3488 -6.3429 -5.5762 -5.5686 -5.2311 -5.2280 -5.1900 -5.1850 -4.9734 -4.9724 -4.7304 -4.7254 -2.5786 -2.5766 -2.4232 -2.4197 -2.1474 -2.1433 -2.0700 -2.0682 -2.0145 -2.0109 -1.8600 -1.8554 -1.5522 -1.5405 -1.4259 -1.4123 -1.3530 -1.3478 -1.1256 -1.1226 -0.1906 -0.1868 -0.0868 -0.0820 0.2470 0.2502 0.3393 0.3501 0.4229 0.4335 0.8325 0.8344 7.7462 7.7465 9.4374 9.4387 9.8197 9.8217 10.2917 10.2935 10.3681 10.3790 10.5764 10.5834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5470-1.2480 ( 6760 PWs) bands (ev): -20.0080 -20.0079 -19.9293 -19.9290 -17.7216 -17.7197 -17.4863 -17.4854 -17.3151 -17.3114 -17.1640 -17.1629 -16.9826 -16.9810 -16.9021 -16.9014 -8.1230 -8.1223 -7.4397 -7.4373 -6.5466 -6.5415 -5.7707 -5.7630 -5.2410 -5.2336 -5.0518 -5.0494 -4.8762 -4.8739 -4.6928 -4.6905 -2.5598 -2.5562 -2.5070 -2.5025 -2.3145 -2.3097 -2.1529 -2.1506 -1.9415 -1.9380 -1.7730 -1.7702 -1.5940 -1.5826 -1.4126 -1.4039 -1.3206 -1.3193 -1.1467 -1.1454 -0.1936 -0.1873 -0.0239 -0.0224 0.0269 0.0333 0.1087 0.1166 0.2780 0.2820 0.7250 0.7259 8.4694 8.4697 9.5899 9.5906 9.6393 9.6396 10.5107 10.5122 10.5829 10.5915 10.6917 10.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5470-0.9351 ( 6746 PWs) bands (ev): -19.9610 -19.9609 -19.9345 -19.9342 -17.7793 -17.7777 -17.5687 -17.5680 -17.2853 -17.2805 -17.1218 -17.1204 -16.9998 -16.9956 -16.8996 -16.8992 -7.6710 -7.6706 -7.5564 -7.5542 -6.4863 -6.4833 -6.1786 -6.1721 -5.1657 -5.1606 -4.9691 -4.9638 -4.8767 -4.8710 -4.6863 -4.6806 -2.5681 -2.5651 -2.4935 -2.4871 -2.4224 -2.4174 -2.2375 -2.2345 -1.7632 -1.7606 -1.6588 -1.6457 -1.5801 -1.5717 -1.4990 -1.4943 -1.3279 -1.3250 -1.1708 -1.1682 -0.2358 -0.2260 -0.2203 -0.2161 -0.0724 -0.0651 0.1413 0.1490 0.1907 0.1916 0.6649 0.6666 9.1286 9.1288 9.6154 9.6166 9.7546 9.7549 9.9300 9.9306 10.6914 10.6957 10.8163 10.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5470-0.6221 ( 6764 PWs) bands (ev): -19.9805 -19.9802 -19.9384 -19.9380 -17.7899 -17.7883 -17.6027 -17.6022 -17.2285 -17.2236 -17.0546 -17.0529 -17.0261 -17.0209 -16.8942 -16.8938 -7.9829 -7.9820 -7.3577 -7.3555 -6.5563 -6.5476 -6.1057 -6.1031 -5.1363 -5.1323 -5.0123 -5.0044 -4.9063 -4.9016 -4.7212 -4.7173 -2.5618 -2.5576 -2.4126 -2.4088 -2.2462 -2.2375 -2.2225 -2.2140 -1.8163 -1.8135 -1.7316 -1.7205 -1.5898 -1.5787 -1.5325 -1.5276 -1.4523 -1.4458 -1.2071 -1.2043 -0.2230 -0.2181 -0.1964 -0.1922 0.0348 0.0388 0.1687 0.1729 0.2851 0.2877 0.8112 0.8146 8.4267 8.4269 9.5764 9.5773 9.7630 9.7639 10.4277 10.4300 10.5892 10.5934 10.9197 10.9238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8204 0.4636 ( 6730 PWs) bands (ev): -19.9680 -19.9680 -19.9425 -19.9425 -17.8122 -17.8122 -17.6446 -17.6446 -17.1881 -17.1881 -17.0480 -17.0480 -17.0113 -17.0113 -16.8910 -16.8910 -7.9833 -7.9833 -7.3645 -7.3645 -6.5015 -6.5015 -6.1540 -6.1540 -5.0858 -5.0858 -5.0424 -5.0424 -4.9070 -4.9070 -4.7147 -4.7147 -2.4906 -2.4906 -2.4093 -2.4093 -2.2057 -2.2057 -2.0713 -2.0713 -1.9432 -1.9432 -1.9189 -1.9189 -1.6336 -1.6336 -1.5277 -1.5277 -1.4793 -1.4793 -1.2108 -1.2108 -0.1807 -0.1807 -0.1518 -0.1518 0.0579 0.0579 0.0804 0.0804 0.3449 0.3449 0.9056 0.9056 8.6632 8.6632 9.1137 9.1137 9.7210 9.7210 10.4693 10.4693 10.6186 10.6186 10.8162 10.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8204 0.7766 ( 6761 PWs) bands (ev): -19.9821 -19.9819 -19.9351 -19.9346 -17.7946 -17.7937 -17.6109 -17.6106 -17.2246 -17.2208 -17.0535 -17.0516 -17.0194 -17.0146 -16.8913 -16.8905 -8.0245 -8.0240 -7.3830 -7.3799 -6.5248 -6.5176 -6.0581 -6.0522 -5.1511 -5.1433 -4.9901 -4.9847 -4.9374 -4.9351 -4.7099 -4.7050 -2.5163 -2.5111 -2.4094 -2.4053 -2.2849 -2.2752 -2.2342 -2.2304 -1.9047 -1.8985 -1.6811 -1.6773 -1.6300 -1.6197 -1.5666 -1.5526 -1.3763 -1.3697 -1.2024 -1.1987 -0.2186 -0.2115 -0.1150 -0.1118 0.0107 0.0138 0.2064 0.2088 0.2560 0.2613 0.8148 0.8164 8.4520 8.4523 9.6032 9.6041 9.7673 9.7683 10.4228 10.4250 10.6428 10.6451 10.7962 10.8043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8204 1.0896 ( 6762 PWs) bands (ev): -20.0008 -20.0007 -19.9286 -19.9283 -17.7532 -17.7522 -17.5392 -17.5389 -17.2848 -17.2814 -17.1118 -17.1104 -16.9938 -16.9897 -16.8959 -16.8953 -8.1160 -8.1155 -7.4373 -7.4347 -6.5268 -6.5219 -5.8280 -5.8218 -5.2057 -5.1973 -5.0207 -5.0190 -4.9309 -4.9274 -4.6860 -4.6811 -2.5019 -2.4973 -2.4939 -2.4895 -2.2919 -2.2860 -2.2424 -2.2413 -1.9467 -1.9460 -1.7819 -1.7732 -1.5979 -1.5958 -1.4340 -1.4318 -1.3417 -1.3386 -1.1239 -1.1215 -0.1224 -0.1112 -0.0761 -0.0742 -0.0345 -0.0272 0.1105 0.1160 0.3380 0.3450 0.7550 0.7558 8.4837 8.4839 9.5965 9.5974 9.6499 9.6501 10.4236 10.4274 10.6190 10.6297 10.7141 10.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8204-0.4754 ( 6740 PWs) bands (ev): -20.0084 -20.0084 -19.9269 -19.9269 -17.7285 -17.7285 -17.5000 -17.5000 -17.3106 -17.3106 -17.1481 -17.1481 -16.9779 -16.9779 -16.9005 -16.9005 -8.1647 -8.1647 -7.4738 -7.4738 -6.5067 -6.5067 -5.6941 -5.6941 -5.1594 -5.1594 -5.1363 -5.1363 -4.9005 -4.9005 -4.6661 -4.6661 -2.5210 -2.5210 -2.4642 -2.4642 -2.2536 -2.2536 -2.2193 -2.2193 -2.0180 -2.0180 -1.9111 -1.9111 -1.5796 -1.5796 -1.3975 -1.3975 -1.3446 -1.3446 -1.1282 -1.1282 -0.1043 -0.1043 -0.0298 -0.0298 0.0657 0.0657 0.1076 0.1076 0.2396 0.2396 0.8339 0.8339 8.8507 8.8507 8.9385 8.9385 9.5861 9.5861 10.4036 10.4036 10.5654 10.5654 10.6218 10.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000-0.0000 ( 6806 PWs) bands (ev): -20.1312 -20.1312 -20.0544 -20.0543 -17.4714 -17.4711 -17.4377 -17.4375 -17.1356 -17.1352 -17.0482 -17.0479 -16.9866 -16.9865 -16.9420 -16.9419 -8.8437 -8.8437 -8.3709 -8.3708 -5.6717 -5.6717 -5.5206 -5.5204 -5.3647 -5.3639 -5.2373 -5.2368 -5.1656 -5.1648 -5.0409 -5.0403 -2.4239 -2.4238 -2.1939 -2.1939 -2.1256 -2.1254 -2.0176 -2.0172 -1.9487 -1.9487 -1.6715 -1.6701 -1.4177 -1.4156 -1.3898 -1.3850 -1.3039 -1.3019 -1.2842 -1.2805 0.0443 0.0471 0.2198 0.2229 0.4499 0.4535 0.6373 0.6418 0.8866 0.8870 0.8946 0.8952 6.9198 6.9198 7.8500 7.8502 10.0819 10.0843 10.0869 10.0879 10.5453 10.5504 10.5914 10.5917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000 0.3130 ( 6787 PWs) bands (ev): -20.0994 -20.0993 -20.0290 -20.0288 -17.5132 -17.5120 -17.4475 -17.4466 -17.1811 -17.1780 -17.1071 -17.1062 -16.9863 -16.9827 -16.9264 -16.9253 -8.6590 -8.6589 -8.1984 -8.1982 -5.8596 -5.8556 -5.6161 -5.6122 -5.2969 -5.2938 -5.1821 -5.1800 -5.0779 -5.0758 -4.9754 -4.9714 -2.4329 -2.4314 -2.2329 -2.2314 -2.1425 -2.1403 -2.0142 -2.0107 -1.9476 -1.9443 -1.7634 -1.7612 -1.4867 -1.4833 -1.4091 -1.4048 -1.3340 -1.3278 -1.2848 -1.2784 0.0076 0.0106 0.1467 0.1509 0.4197 0.4211 0.5137 0.5213 0.7170 0.7206 0.7579 0.7664 7.2161 7.2164 8.1003 8.1011 10.1456 10.1569 10.2460 10.2521 10.5645 10.5730 10.7684 10.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000 0.6260 ( 6768 PWs) bands (ev): -20.0294 -20.0293 -19.9780 -19.9777 -17.6029 -17.6014 -17.4942 -17.4922 -17.2426 -17.2396 -17.2071 -17.2061 -16.9674 -16.9650 -16.9205 -16.9198 -8.2197 -8.2195 -7.8164 -7.8158 -6.1968 -6.1928 -5.8294 -5.8261 -5.1869 -5.1823 -5.0907 -5.0879 -4.9188 -4.9157 -4.8612 -4.8561 -2.4774 -2.4743 -2.3562 -2.3522 -2.2542 -2.2517 -2.0435 -2.0400 -1.9270 -1.9259 -1.8169 -1.8150 -1.6092 -1.6049 -1.4945 -1.4883 -1.3229 -1.3210 -1.2812 -1.2789 -0.1120 -0.1095 0.0196 0.0270 0.1740 0.1805 0.3763 0.3837 0.4329 0.4379 0.5777 0.5836 7.9834 7.9837 8.7131 8.7142 9.9876 9.9910 10.2178 10.2228 10.5892 10.5927 10.7218 10.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000-0.9390 ( 6762 PWs) bands (ev): -19.9888 -19.9888 -19.9541 -19.9541 -17.6522 -17.6509 -17.5327 -17.5304 -17.2687 -17.2655 -17.2395 -17.2376 -16.9585 -16.9577 -16.9211 -16.9206 -7.9182 -7.9182 -7.6177 -7.6174 -6.3782 -6.3757 -5.9877 -5.9844 -5.1268 -5.1224 -5.0487 -5.0465 -4.8269 -4.8263 -4.8185 -4.8174 -2.5249 -2.5236 -2.4721 -2.4693 -2.3205 -2.3203 -2.1094 -2.1042 -1.8265 -1.8220 -1.8171 -1.8164 -1.6557 -1.6544 -1.5065 -1.5033 -1.3035 -1.2986 -1.2984 -1.2952 -0.2075 -0.2051 -0.1694 -0.1664 0.1594 0.1624 0.2441 0.2465 0.3463 0.3530 0.5465 0.5486 8.8283 8.8285 9.0886 9.0888 9.4090 9.4095 9.8145 9.8172 10.6882 10.6891 10.7598 10.7623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2735-0.1545 ( 6792 PWs) bands (ev): -20.0953 -20.0953 -20.0261 -20.0259 -17.5667 -17.5650 -17.4851 -17.4844 -17.1325 -17.1302 -17.0477 -17.0474 -16.9926 -16.9920 -16.9403 -16.9397 -8.6557 -8.6556 -8.1913 -8.1910 -5.8702 -5.8659 -5.6345 -5.6325 -5.2901 -5.2866 -5.1520 -5.1488 -5.1001 -5.0970 -4.9752 -4.9738 -2.4510 -2.4496 -2.1986 -2.1965 -2.0950 -2.0926 -2.0631 -2.0619 -1.9686 -1.9673 -1.7266 -1.7244 -1.5186 -1.5158 -1.4257 -1.4232 -1.3357 -1.3321 -1.2878 -1.2838 -0.0275 -0.0258 0.1776 0.1806 0.3674 0.3701 0.5427 0.5482 0.7420 0.7439 0.8037 0.8063 7.2244 7.2248 8.1113 8.1120 10.1150 10.1262 10.2407 10.2458 10.6360 10.6457 10.7946 10.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2735 0.1585 ( 6776 PWs) bands (ev): -20.0990 -20.0990 -20.0280 -20.0278 -17.5237 -17.5221 -17.4551 -17.4540 -17.1817 -17.1785 -17.0947 -17.0925 -16.9807 -16.9772 -16.9253 -16.9241 -8.6768 -8.6766 -8.2168 -8.2167 -5.8219 -5.8187 -5.5805 -5.5785 -5.3075 -5.3070 -5.2046 -5.2034 -5.0998 -5.0986 -4.9514 -4.9474 -2.4298 -2.4277 -2.2461 -2.2435 -2.1415 -2.1399 -2.0247 -2.0234 -1.9801 -1.9775 -1.7674 -1.7642 -1.4670 -1.4631 -1.4225 -1.4195 -1.3331 -1.3281 -1.2599 -1.2561 0.0108 0.0135 0.1805 0.1847 0.3879 0.3909 0.5677 0.5761 0.7337 0.7372 0.7583 0.7660 7.2242 7.2246 8.1041 8.1050 10.1202 10.1219 10.2748 10.2768 10.5394 10.5453 10.6601 10.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2735 0.4715 ( 6777 PWs) bands (ev): -20.0497 -20.0497 -19.9903 -19.9901 -17.5644 -17.5626 -17.4683 -17.4675 -17.2433 -17.2402 -17.2053 -17.2024 -16.9633 -16.9609 -16.9172 -16.9165 -8.3754 -8.3750 -7.9520 -7.9514 -6.0623 -6.0588 -5.7216 -5.7190 -5.2343 -5.2279 -5.1350 -5.1298 -4.9647 -4.9626 -4.8637 -4.8600 -2.4446 -2.4411 -2.3386 -2.3349 -2.2309 -2.2247 -2.0165 -2.0139 -1.9766 -1.9740 -1.8873 -1.8835 -1.5072 -1.4968 -1.4417 -1.4337 -1.3529 -1.3463 -1.2824 -1.2757 -0.0132 -0.0090 0.0894 0.0959 0.2765 0.2829 0.3896 0.3981 0.4777 0.4824 0.6000 0.6068 7.7585 7.7589 8.5386 8.5397 10.2833 10.2856 10.3736 10.3766 10.4567 10.4620 10.5939 10.6011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2735-1.0935 ( 6762 PWs) bands (ev): -19.9890 -19.9889 -19.9527 -19.9524 -17.6586 -17.6569 -17.5415 -17.5402 -17.2706 -17.2678 -17.2235 -17.2223 -16.9579 -16.9567 -16.9194 -16.9187 -7.9402 -7.9394 -7.6350 -7.6338 -6.3527 -6.3496 -5.9871 -5.9838 -5.1563 -5.1501 -5.0309 -5.0273 -4.8428 -4.8417 -4.7985 -4.7961 -2.5136 -2.5121 -2.4447 -2.4423 -2.3659 -2.3607 -2.1425 -2.1394 -1.8722 -1.8665 -1.7927 -1.7888 -1.5873 -1.5802 -1.4721 -1.4674 -1.3248 -1.3211 -1.2789 -1.2724 -0.1964 -0.1917 -0.0924 -0.0901 0.1571 0.1632 0.2081 0.2146 0.3491 0.3546 0.4877 0.4905 8.6376 8.6379 9.1769 9.1778 9.7248 9.7262 10.0465 10.0491 10.6276 10.6321 10.6681 10.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2735-0.7805 ( 6750 PWs) bands (ev): -19.9831 -19.9830 -19.9520 -19.9519 -17.6917 -17.6900 -17.5838 -17.5823 -17.2391 -17.2353 -17.1742 -17.1728 -16.9698 -16.9669 -16.9223 -16.9213 -7.8957 -7.8951 -7.5984 -7.5982 -6.3877 -6.3833 -6.0599 -6.0567 -5.1288 -5.1244 -5.0159 -5.0139 -4.8710 -4.8692 -4.7961 -4.7904 -2.5040 -2.5003 -2.4597 -2.4563 -2.3310 -2.3291 -2.1486 -2.1448 -1.8162 -1.8116 -1.7496 -1.7439 -1.6350 -1.6317 -1.5347 -1.5330 -1.3266 -1.3236 -1.2995 -1.2948 -0.1938 -0.1909 -0.1415 -0.1389 0.1092 0.1166 0.2349 0.2422 0.3662 0.3704 0.5225 0.5284 8.6289 8.6291 9.1677 9.1687 9.7477 9.7486 10.1101 10.1125 10.6058 10.6091 10.6771 10.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2735-0.4675 ( 6775 PWs) bands (ev): -20.0411 -20.0411 -19.9869 -19.9867 -17.6421 -17.6402 -17.5442 -17.5429 -17.1752 -17.1709 -17.0947 -17.0932 -16.9922 -16.9885 -16.9292 -16.9279 -8.3219 -8.3217 -7.8890 -7.8886 -6.1410 -6.1356 -5.8301 -5.8271 -5.1950 -5.1915 -5.0703 -5.0673 -4.9859 -4.9836 -4.8911 -4.8870 -2.4699 -2.4681 -2.2978 -2.2954 -2.1501 -2.1440 -2.0745 -2.0709 -1.9130 -1.9117 -1.7972 -1.7952 -1.6166 -1.6137 -1.4857 -1.4820 -1.3632 -1.3570 -1.3122 -1.3053 -0.0984 -0.0971 0.0515 0.0574 0.2751 0.2827 0.3295 0.3365 0.5317 0.5366 0.6737 0.6812 7.7591 7.7595 8.5480 8.5490 10.1476 10.1585 10.3613 10.3695 10.6518 10.6572 10.7829 10.7886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5470-0.3091 ( 6772 PWs) bands (ev): -20.0144 -20.0143 -19.9698 -19.9695 -17.7152 -17.7138 -17.6253 -17.6248 -17.1196 -17.1179 -17.0502 -17.0495 -17.0016 -17.0007 -16.9399 -16.9390 -8.2005 -8.2004 -7.7862 -7.7854 -6.2091 -6.2044 -5.9214 -5.9206 -5.1671 -5.1628 -5.0515 -5.0478 -4.9563 -4.9544 -4.8457 -4.8450 -2.4992 -2.4973 -2.3118 -2.3104 -2.0945 -2.0930 -2.0088 -2.0076 -1.9631 -1.9599 -1.8985 -1.8962 -1.6404 -1.6375 -1.5278 -1.5240 -1.4263 -1.4193 -1.3447 -1.3396 -0.0932 -0.0912 0.0288 0.0342 0.1945 0.1972 0.2464 0.2549 0.5172 0.5187 0.7502 0.7520 8.0104 8.0107 8.7491 8.7500 10.0811 10.0861 10.3358 10.3413 10.6277 10.6311 10.8253 10.8321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5470 0.0039 ( 6773 PWs) bands (ev): -20.0405 -20.0405 -19.9845 -19.9843 -17.6549 -17.6535 -17.5603 -17.5596 -17.1679 -17.1645 -17.0819 -17.0793 -16.9840 -16.9805 -16.9259 -16.9243 -8.3664 -8.3660 -7.9357 -7.9350 -6.0735 -6.0695 -5.7656 -5.7634 -5.2188 -5.2153 -5.0903 -5.0883 -5.0084 -5.0066 -4.8583 -4.8547 -2.4591 -2.4562 -2.2831 -2.2779 -2.1823 -2.1769 -2.1302 -2.1273 -1.9695 -1.9675 -1.8045 -1.8024 -1.5820 -1.5788 -1.5177 -1.5128 -1.3354 -1.3338 -1.2686 -1.2674 -0.0538 -0.0515 0.1220 0.1285 0.2206 0.2231 0.4249 0.4311 0.5279 0.5331 0.6687 0.6728 7.7785 7.7789 8.5638 8.5648 10.2366 10.2418 10.4245 10.4263 10.5816 10.5882 10.7172 10.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5470 0.3169 ( 6767 PWs) bands (ev): -20.0286 -20.0286 -19.9742 -19.9741 -17.6278 -17.6262 -17.5253 -17.5236 -17.2401 -17.2370 -17.1628 -17.1604 -16.9606 -16.9580 -16.9158 -16.9149 -8.2894 -8.2892 -7.8861 -7.8860 -6.1039 -6.1008 -5.7513 -5.7491 -5.1773 -5.1764 -5.1025 -5.0999 -4.9790 -4.9772 -4.8155 -4.8118 -2.4504 -2.4491 -2.3498 -2.3431 -2.2452 -2.2385 -2.0820 -2.0799 -2.0125 -2.0106 -1.9135 -1.9104 -1.5804 -1.5776 -1.4822 -1.4782 -1.3509 -1.3472 -1.2239 -1.2210 -0.0285 -0.0254 0.1007 0.1047 0.1989 0.2012 0.3001 0.3066 0.4599 0.4674 0.6830 0.6860 8.0192 8.0197 8.7341 8.7351 10.1032 10.1036 10.2021 10.2030 10.4888 10.4909 10.5899 10.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5470-1.2480 ( 6751 PWs) bands (ev): -19.9889 -19.9889 -19.9496 -19.9494 -17.6737 -17.6721 -17.5627 -17.5615 -17.2652 -17.2620 -17.1980 -17.1956 -16.9547 -16.9533 -16.9162 -16.9154 -8.0023 -8.0016 -7.6862 -7.6851 -6.2863 -6.2839 -5.9307 -5.9278 -5.1445 -5.1399 -5.0353 -5.0306 -4.8844 -4.8815 -4.7661 -4.7643 -2.4965 -2.4945 -2.4220 -2.4167 -2.3494 -2.3404 -2.1814 -2.1800 -1.9270 -1.9225 -1.8649 -1.8606 -1.5989 -1.5919 -1.4665 -1.4649 -1.3365 -1.3332 -1.2407 -1.2378 -0.0963 -0.0905 -0.0211 -0.0192 0.1060 0.1124 0.2394 0.2488 0.2824 0.2872 0.5786 0.5800 8.6725 8.6729 9.1835 9.1842 9.8011 9.8027 10.1259 10.1302 10.5148 10.5164 10.5261 10.5302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5470-0.9351 ( 6737 PWs) bands (ev): -19.9543 -19.9542 -19.9410 -19.9408 -17.7399 -17.7387 -17.6405 -17.6398 -17.2288 -17.2249 -17.1547 -17.1524 -16.9694 -16.9661 -16.9204 -16.9192 -7.6622 -7.6614 -7.6077 -7.6060 -6.3808 -6.3788 -6.2285 -6.2244 -5.1050 -5.1008 -4.9967 -4.9936 -4.8507 -4.8491 -4.7485 -4.7434 -2.5378 -2.5350 -2.4692 -2.4642 -2.3757 -2.3743 -2.2294 -2.2270 -1.8226 -1.8189 -1.7346 -1.7276 -1.6143 -1.6095 -1.4826 -1.4784 -1.3509 -1.3447 -1.2748 -1.2697 -0.2093 -0.2038 -0.1875 -0.1831 0.0890 0.0943 0.2000 0.2014 0.2465 0.2504 0.5180 0.5206 9.2346 9.2347 9.4887 9.4892 9.8302 9.8326 9.9592 9.9614 10.3551 10.3572 10.5144 10.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5470-0.6221 ( 6741 PWs) bands (ev): -19.9699 -19.9698 -19.9489 -19.9487 -17.7556 -17.7544 -17.6671 -17.6664 -17.1628 -17.1585 -17.0849 -17.0827 -16.9949 -16.9909 -16.9305 -16.9288 -7.8711 -7.8703 -7.5795 -7.5793 -6.3668 -6.3616 -6.1616 -6.1605 -5.0971 -5.0939 -5.0238 -5.0208 -4.8852 -4.8843 -4.7840 -4.7802 -2.5081 -2.5052 -2.4349 -2.4310 -2.2250 -2.2205 -2.1538 -2.1508 -1.8367 -1.8319 -1.7340 -1.7302 -1.6440 -1.6403 -1.5575 -1.5530 -1.4702 -1.4645 -1.3675 -1.3616 -0.1313 -0.1272 -0.0923 -0.0894 0.0703 0.0752 0.1888 0.1954 0.3583 0.3632 0.6564 0.6604 8.6403 8.6405 9.1810 9.1819 9.8924 9.8931 10.3258 10.3278 10.4897 10.4951 10.5736 10.5759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.8204 0.4636 ( 6762 PWs) bands (ev): -19.9615 -19.9614 -19.9488 -19.9487 -17.7828 -17.7827 -17.7036 -17.7034 -17.1129 -17.1124 -17.0522 -17.0515 -17.0053 -17.0044 -16.9404 -16.9394 -7.8702 -7.8702 -7.5796 -7.5794 -6.3410 -6.3391 -6.1863 -6.1846 -5.0680 -5.0661 -5.0518 -5.0499 -4.8800 -4.8799 -4.7783 -4.7778 -2.4917 -2.4906 -2.4621 -2.4613 -2.0511 -2.0505 -2.0186 -2.0167 -1.9314 -1.9309 -1.9252 -1.9244 -1.7062 -1.7057 -1.5351 -1.5347 -1.5149 -1.5131 -1.4195 -1.4183 -0.0761 -0.0701 -0.0599 -0.0566 0.0578 0.0613 0.0867 0.0920 0.4530 0.4546 0.7438 0.7448 8.8192 8.8193 9.1630 9.1631 9.5495 9.5502 10.0754 10.0775 10.5894 10.5921 10.7617 10.7648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.8204 0.7766 ( 6771 PWs) bands (ev): -19.9703 -19.9703 -19.9468 -19.9466 -17.7607 -17.7602 -17.6736 -17.6734 -17.1585 -17.1546 -17.0808 -17.0783 -16.9921 -16.9882 -16.9286 -16.9267 -7.9081 -7.9074 -7.6081 -7.6067 -6.3318 -6.3281 -6.1185 -6.1152 -5.1096 -5.1056 -5.0285 -5.0258 -4.8888 -4.8881 -4.7741 -4.7706 -2.4895 -2.4857 -2.4396 -2.4366 -2.2211 -2.2161 -2.1967 -2.1916 -1.8712 -1.8663 -1.7473 -1.7457 -1.6492 -1.6460 -1.5758 -1.5707 -1.4252 -1.4209 -1.3400 -1.3387 -0.0870 -0.0796 -0.0463 -0.0447 0.0474 0.0493 0.1980 0.2017 0.3520 0.3564 0.6553 0.6580 8.6640 8.6643 9.2059 9.2063 9.8803 9.8810 10.2791 10.2819 10.5554 10.5605 10.6103 10.6132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.8204 1.0896 ( 6756 PWs) bands (ev): -19.9832 -19.9832 -19.9472 -19.9470 -17.7109 -17.7101 -17.6099 -17.6089 -17.2271 -17.2239 -17.1483 -17.1459 -16.9646 -16.9615 -16.9170 -16.9160 -7.9941 -7.9935 -7.6783 -7.6771 -6.2841 -6.2817 -5.9611 -5.9580 -5.1325 -5.1293 -5.0173 -5.0138 -4.9125 -4.9101 -4.7626 -4.7585 -2.4683 -2.4649 -2.4280 -2.4192 -2.3272 -2.3203 -2.2305 -2.2277 -1.9122 -1.9108 -1.8280 -1.8216 -1.6551 -1.6503 -1.5129 -1.5099 -1.3375 -1.3347 -1.2249 -1.2215 -0.0637 -0.0575 -0.0353 -0.0328 0.1054 0.1113 0.1882 0.1924 0.3490 0.3557 0.5973 0.5992 8.6899 8.6903 9.1980 9.1985 9.8195 9.8200 10.1686 10.1704 10.4842 10.4885 10.5576 10.5617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.8204-0.4754 ( 6766 PWs) bands (ev): -19.9887 -19.9887 -19.9480 -19.9480 -17.6823 -17.6813 -17.5746 -17.5729 -17.2593 -17.2567 -17.1859 -17.1836 -16.9520 -16.9507 -16.9149 -16.9140 -8.0406 -8.0405 -7.7191 -7.7191 -6.2472 -6.2464 -5.8747 -5.8736 -5.1078 -5.1066 -5.0456 -5.0423 -4.9153 -4.9128 -4.7542 -4.7536 -2.4938 -2.4937 -2.3907 -2.3895 -2.3308 -2.3306 -2.1419 -2.1409 -1.9964 -1.9933 -1.9447 -1.9421 -1.6437 -1.6423 -1.5114 -1.5089 -1.3279 -1.3274 -1.2198 -1.2177 -0.0417 -0.0399 -0.0017 -0.0007 0.1128 0.1136 0.1513 0.1526 0.3721 0.3729 0.6787 0.6792 8.9565 8.9566 9.0750 9.0752 9.4541 9.4553 9.8762 9.8781 10.5553 10.5562 10.5794 10.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.1647 ev ! total energy = -298.44654371 Ry Harris-Foulkes estimate = -298.44654371 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -232.51911710 Ry hartree contribution = 146.26832300 Ry xc contribution = -76.11083868 Ry ewald contribution = -136.08491093 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file AlPO4.save init_run : 16.03s CPU 27.98s WALL ( 1 calls) electrons : 795.25s CPU 811.84s WALL ( 1 calls) Called by init_run: wfcinit : 7.57s CPU 8.66s WALL ( 1 calls) potinit : 0.60s CPU 2.08s WALL ( 1 calls) Called by electrons: c_bands : 694.38s CPU 706.94s WALL ( 26 calls) sum_band : 86.06s CPU 87.29s WALL ( 26 calls) v_of_rho : 0.53s CPU 1.47s WALL ( 27 calls) v_h : 0.05s CPU 0.08s WALL ( 27 calls) v_xc : 0.47s CPU 1.11s WALL ( 27 calls) newd : 13.81s CPU 14.02s WALL ( 27 calls) mix_rho : 0.72s CPU 1.77s WALL ( 26 calls) Called by c_bands: init_us_2 : 1.04s CPU 1.39s WALL ( 2120 calls) cegterg : 669.11s CPU 681.40s WALL ( 1040 calls) Called by sum_band: sum_band:bec : 8.85s CPU 9.02s WALL ( 1040 calls) addusdens : 6.36s CPU 6.41s WALL ( 26 calls) Called by *egterg: h_psi : 343.71s CPU 348.73s WALL ( 3909 calls) s_psi : 48.90s CPU 49.06s WALL ( 3909 calls) g_psi : 0.74s CPU 0.75s WALL ( 2829 calls) cdiaghg : 168.74s CPU 168.35s WALL ( 3869 calls) cegterg:over : 52.58s CPU 52.61s WALL ( 2829 calls) cegterg:upda : 14.51s CPU 15.23s WALL ( 2829 calls) cegterg:last : 8.75s CPU 9.04s WALL ( 1119 calls) Called by h_psi: h_psi:vloc : 251.35s CPU 254.07s WALL ( 3909 calls) h_psi:vnl : 91.78s CPU 93.81s WALL ( 3909 calls) add_vuspsi : 38.66s CPU 40.24s WALL ( 3909 calls) General routines calbec : 71.04s CPU 71.42s WALL ( 4949 calls) fft : 1.88s CPU 2.61s WALL ( 821 calls) ffts : 0.13s CPU 0.19s WALL ( 212 calls) fftw : 276.33s CPU 277.83s WALL ( 1041508 calls) interpolate : 0.50s CPU 0.59s WALL ( 212 calls) Parallel routines fft_scatter : 174.42s CPU 175.69s WALL ( 1042541 calls) PWSCF : 13m45.65s CPU 15m10.70s WALL This run was terminated on: 16:43:39 15Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=