Program PWSCF v.5.4.0 starts on 3Aug2017 at 18: 8: 0 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 75 21 3897 3897 589 Max 76 76 22 3904 3904 594 Sum 2707 2707 767 140379 140379 21259 bravais-lattice index = 14 lattice parameter (alat) = 9.4921 a.u. unit-cell volume = 993.5352 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.492140 celldm(2)= 1.000000 celldm(3)= 1.265992 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.397474 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.397474 0.917614 0.000000 ) a(3) = ( 0.000000 0.000000 1.265992 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.433160 -0.000000 ) b(2) = ( 0.000000 1.089783 -0.000000 ) b(3) = ( 0.000000 0.000000 0.789894 ) PseudoPot. # 1 for O read from file: /users/gautes/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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( -0.6329961 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6329961 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E 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 0.1974736), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3949471), wk = 0.0069444 k( 4) = ( 0.0000000 0.1816305 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1816305 0.1974736), wk = 0.0277778 k( 6) = ( 0.0000000 0.1816305 -0.3949471), wk = 0.0138889 k( 7) = ( 0.0000000 0.3632611 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3632611 0.1974736), wk = 0.0277778 k( 9) = ( 0.0000000 0.3632611 -0.3949471), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5448916 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5448916 0.1974736), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5448916 -0.3949471), wk = 0.0069444 k( 13) = ( 0.1666667 0.0721933 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0721933 0.1974736), wk = 0.0277778 k( 15) = ( 0.1666667 0.0721933 -0.3949471), wk = 0.0138889 k( 16) = ( 0.1666667 0.2538239 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.2538239 0.1974736), wk = 0.0277778 k( 18) = ( 0.1666667 0.2538239 -0.3949471), wk = 0.0138889 k( 19) = ( 0.1666667 0.4354544 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.4354544 0.1974736), wk = 0.0277778 k( 21) = ( 0.1666667 0.4354544 -0.3949471), wk = 0.0138889 k( 22) = ( 0.1666667 -0.4726983 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.4726983 0.1974736), wk = 0.0277778 k( 24) = ( 0.1666667 -0.4726983 -0.3949471), wk = 0.0138889 k( 25) = ( 0.1666667 -0.2910678 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.2910678 0.1974736), wk = 0.0277778 k( 27) = ( 0.1666667 -0.2910678 -0.3949471), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1094372 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1094372 0.1974736), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1094372 -0.3949471), wk = 0.0138889 k( 31) = ( 0.3333333 0.1443867 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.1443867 0.1974736), wk = 0.0277778 k( 33) = ( 0.3333333 0.1443867 -0.3949471), wk = 0.0138889 k( 34) = ( 0.3333333 0.3260172 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.3260172 0.1974736), wk = 0.0277778 k( 36) = ( 0.3333333 0.3260172 -0.3949471), wk = 0.0138889 k( 37) = ( 0.3333333 0.5076478 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.5076478 0.1974736), wk = 0.0277778 k( 39) = ( 0.3333333 0.5076478 -0.3949471), wk = 0.0138889 k( 40) = ( 0.3333333 -0.4005050 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.4005050 0.1974736), wk = 0.0277778 k( 42) = ( 0.3333333 -0.4005050 -0.3949471), wk = 0.0138889 k( 43) = ( 0.3333333 -0.2188744 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.2188744 0.1974736), wk = 0.0277778 k( 45) = ( 0.3333333 -0.2188744 -0.3949471), wk = 0.0138889 k( 46) = ( 0.3333333 -0.0372439 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.0372439 0.1974736), wk = 0.0277778 k( 48) = ( 0.3333333 -0.0372439 -0.3949471), wk = 0.0138889 k( 49) = ( -0.5000000 -0.2165800 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.2165800 0.1974736), wk = 0.0138889 k( 51) = ( -0.5000000 -0.2165800 -0.3949471), wk = 0.0069444 k( 52) = ( -0.5000000 -0.0349495 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 -0.0349495 0.1974736), wk = 0.0277778 k( 54) = ( -0.5000000 -0.0349495 -0.3949471), wk = 0.0138889 k( 55) = ( -0.5000000 0.1466811 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.1466811 0.1974736), wk = 0.0277778 k( 57) = ( -0.5000000 0.1466811 -0.3949471), wk = 0.0138889 k( 58) = ( -0.5000000 -0.7614717 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.7614717 0.1974736), wk = 0.0138889 k( 60) = ( -0.5000000 -0.7614717 -0.3949471), 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: 140379 G-vectors FFT dimensions: ( 64, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.54 Mb ( 1010, 100) NL pseudopotentials 1.60 Mb ( 505, 208) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3901) G-vector shells 0.01 Mb ( 1905) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.16 Mb ( 1010, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.63 Mb ( 208, 2, 100) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 83.98973, renormalised to 84.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 14.1 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 43.0 secs total energy = -689.30743993 Ry Harris-Foulkes estimate = -700.79932455 Ry estimated scf accuracy < 13.66335095 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 95.0 secs total energy = -691.20937611 Ry Harris-Foulkes estimate = -726.32874593 Ry estimated scf accuracy < 114.81477841 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 139.1 secs total energy = -698.92605902 Ry Harris-Foulkes estimate = -699.46968153 Ry estimated scf accuracy < 3.65442185 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-03, avg # of iterations = 1.2 total cpu time spent up to now is 165.2 secs total energy = -698.98092515 Ry Harris-Foulkes estimate = -699.10798303 Ry estimated scf accuracy < 0.89024883 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 3.4 total cpu time spent up to now is 194.5 secs total energy = -699.06668291 Ry Harris-Foulkes estimate = -699.09541740 Ry estimated scf accuracy < 0.22111565 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 4.3 total cpu time spent up to now is 230.5 secs total energy = -699.08057844 Ry Harris-Foulkes estimate = -699.11994118 Ry estimated scf accuracy < 0.21857910 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 1.8 total cpu time spent up to now is 258.0 secs total energy = -699.09805723 Ry Harris-Foulkes estimate = -699.10325848 Ry estimated scf accuracy < 0.01366646 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 5.7 total cpu time spent up to now is 301.5 secs total energy = -699.10202958 Ry Harris-Foulkes estimate = -699.10468271 Ry estimated scf accuracy < 0.01443095 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 1.0 total cpu time spent up to now is 327.7 secs total energy = -699.10230639 Ry Harris-Foulkes estimate = -699.10296901 Ry estimated scf accuracy < 0.00280753 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-06, avg # of iterations = 4.5 total cpu time spent up to now is 361.8 secs total energy = -699.10246018 Ry Harris-Foulkes estimate = -699.10278547 Ry estimated scf accuracy < 0.00096297 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 1.9 total cpu time spent up to now is 389.7 secs total energy = -699.10252177 Ry Harris-Foulkes estimate = -699.10257843 Ry estimated scf accuracy < 0.00011543 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 4.6 total cpu time spent up to now is 432.8 secs total energy = -699.10261046 Ry Harris-Foulkes estimate = -699.10264247 Ry estimated scf accuracy < 0.00020505 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 1.0 total cpu time spent up to now is 458.7 secs total energy = -699.10259844 Ry Harris-Foulkes estimate = -699.10261480 Ry estimated scf accuracy < 0.00006964 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-08, avg # of iterations = 4.8 total cpu time spent up to now is 495.2 secs total energy = -699.10261208 Ry Harris-Foulkes estimate = -699.10261242 Ry estimated scf accuracy < 0.00000162 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 5.5 total cpu time spent up to now is 536.2 secs total energy = -699.10261250 Ry Harris-Foulkes estimate = -699.10261299 Ry estimated scf accuracy < 0.00000177 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 1.5 total cpu time spent up to now is 563.2 secs total energy = -699.10261250 Ry Harris-Foulkes estimate = -699.10261260 Ry estimated scf accuracy < 0.00000021 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 4.9 total cpu time spent up to now is 608.1 secs total energy = -699.10261268 Ry Harris-Foulkes estimate = -699.10261271 Ry estimated scf accuracy < 0.00000027 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 634.0 secs total energy = -699.10261265 Ry Harris-Foulkes estimate = -699.10261269 Ry estimated scf accuracy < 0.00000016 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.0 total cpu time spent up to now is 660.0 secs total energy = -699.10261264 Ry Harris-Foulkes estimate = -699.10261265 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-11, avg # of iterations = 4.4 total cpu time spent up to now is 701.5 secs total energy = -699.10261267 Ry Harris-Foulkes estimate = -699.10261267 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 1.0 total cpu time spent up to now is 727.6 secs total energy = -699.10261266 Ry Harris-Foulkes estimate = -699.10261267 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.1 total cpu time spent up to now is 753.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17543 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0055 -46.0055 -46.0047 -46.0047 -45.9304 -45.9304 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.8788 -14.8788 -14.3512 -14.3512 -14.1930 -14.1930 -13.9498 -13.9498 -13.8837 -13.8837 -13.8487 -13.8487 -13.8441 -13.8441 -13.7137 -13.7137 -2.1657 -2.1657 -2.0706 -2.0706 -1.7604 -1.7604 -1.7213 -1.7213 -1.6186 -1.6186 -1.6046 -1.6046 -1.5796 -1.5796 -1.4598 -1.4598 -1.4114 -1.4114 -1.3707 -1.3707 -0.9465 -0.9465 -0.5286 -0.5286 -0.2381 -0.2381 0.3947 0.3947 0.6542 0.6542 0.6827 0.6827 0.7956 0.7956 1.1485 1.1485 1.5140 1.5140 1.6351 1.6351 1.6589 1.6589 1.7587 1.7587 2.2794 2.2794 2.4254 2.4254 4.0652 4.0652 4.4955 4.4955 4.5128 4.5128 4.8896 4.8896 6.1863 6.1863 6.2293 6.2293 6.3834 6.3834 6.3877 6.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1975 ( 17539 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0053 -46.0053 -46.0047 -46.0047 -45.9304 -45.9304 -45.9303 -45.9303 -40.1640 -40.1640 -40.1603 -40.1603 -14.8267 -14.8267 -14.4931 -14.4931 -14.0856 -14.0856 -13.9352 -13.9352 -13.9042 -13.9042 -13.8564 -13.8564 -13.8302 -13.8302 -13.7342 -13.7342 -2.1211 -2.1211 -1.9609 -1.9609 -1.7626 -1.7626 -1.7356 -1.7356 -1.6979 -1.6979 -1.6660 -1.6660 -1.5714 -1.5714 -1.4823 -1.4823 -1.3819 -1.3819 -1.3652 -1.3652 -0.8906 -0.8906 -0.5860 -0.5860 -0.0647 -0.0647 0.1820 0.1820 0.3573 0.3573 0.8762 0.8762 0.9397 0.9397 1.0880 1.0880 1.4980 1.4980 1.6072 1.6072 1.6888 1.6888 1.8149 1.8149 2.2971 2.2971 2.3977 2.3977 4.1613 4.1613 4.4594 4.4594 4.5538 4.5538 4.8265 4.8265 6.1669 6.1669 6.2517 6.2517 6.3638 6.3638 6.3974 6.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3949 ( 17574 PWs) bands (ev): -77.4132 -77.4132 -77.4132 -77.4132 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.6846 -14.6846 -14.6846 -14.6846 -13.9757 -13.9757 -13.9757 -13.9757 -13.8908 -13.8908 -13.8908 -13.8908 -13.7828 -13.7828 -13.7828 -13.7828 -1.9717 -1.9717 -1.9717 -1.9717 -1.7433 -1.7433 -1.7433 -1.7433 -1.7153 -1.7153 -1.7153 -1.7153 -1.5713 -1.5713 -1.5713 -1.5713 -1.3619 -1.3619 -1.3619 -1.3619 -0.7459 -0.7459 -0.7459 -0.7459 0.1412 0.1412 0.1412 0.1412 0.3719 0.3719 0.3719 0.3719 1.1680 1.1680 1.1680 1.1680 1.5194 1.5194 1.5194 1.5194 1.7939 1.7939 1.7939 1.7939 2.3392 2.3392 2.3392 2.3392 4.3400 4.3400 4.3400 4.3400 4.6804 4.6804 4.6804 4.6804 6.2069 6.2069 6.2069 6.2069 6.3102 6.3102 6.3102 6.3102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1816-0.0000 ( 17547 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0055 -46.0055 -46.0047 -46.0047 -45.9305 -45.9305 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.8306 -14.8306 -14.3483 -14.3483 -14.1733 -14.1733 -13.9614 -13.9614 -13.9053 -13.9053 -13.8692 -13.8692 -13.8478 -13.8478 -13.7350 -13.7350 -2.1605 -2.1605 -2.0921 -2.0921 -1.9874 -1.9874 -1.8324 -1.8324 -1.7576 -1.7576 -1.5757 -1.5757 -1.5242 -1.5242 -1.4610 -1.4610 -1.3743 -1.3743 -1.3491 -1.3491 -0.6310 -0.6310 -0.4679 -0.4679 -0.0775 -0.0775 0.3534 0.3534 0.4452 0.4452 0.7018 0.7018 0.8421 0.8421 1.2663 1.2663 1.5589 1.5589 1.6052 1.6052 1.7702 1.7702 1.8603 1.8603 2.1576 2.1576 2.3026 2.3026 4.1594 4.1594 4.4589 4.4589 4.5697 4.5697 4.8200 4.8200 6.1954 6.1954 6.2098 6.2098 6.2291 6.2291 6.3173 6.3173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1816 0.1975 ( 17543 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0053 -46.0053 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1640 -40.1640 -40.1603 -40.1603 -14.7812 -14.7812 -14.4702 -14.4702 -14.0891 -14.0891 -13.9459 -13.9459 -13.9251 -13.9251 -13.8610 -13.8610 -13.8462 -13.8462 -13.7545 -13.7545 -2.1394 -2.1394 -2.0272 -2.0272 -1.9389 -1.9389 -1.8899 -1.8899 -1.7354 -1.7354 -1.6383 -1.6383 -1.5408 -1.5408 -1.4669 -1.4669 -1.3922 -1.3922 -1.3567 -1.3567 -0.5778 -0.5778 -0.4388 -0.4388 -0.0057 -0.0057 0.1735 0.1735 0.4157 0.4157 0.7969 0.7969 0.8913 0.8913 1.1655 1.1655 1.5410 1.5410 1.6056 1.6056 1.7805 1.7805 1.8620 1.8620 2.1880 2.1880 2.2826 2.2826 4.2472 4.2472 4.4968 4.4968 4.5333 4.5333 4.7573 4.7573 6.1761 6.1761 6.2291 6.2291 6.2419 6.2419 6.3076 6.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1816-0.3949 ( 17530 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0050 -46.0050 -46.0050 -46.0050 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.6475 -14.6475 -14.6470 -14.6470 -13.9974 -13.9974 -13.9956 -13.9956 -13.8961 -13.8961 -13.8893 -13.8893 -13.8055 -13.8055 -13.7972 -13.7972 -2.0536 -2.0536 -2.0482 -2.0482 -1.8894 -1.8894 -1.8786 -1.8786 -1.7355 -1.7355 -1.7237 -1.7237 -1.5158 -1.5158 -1.5073 -1.5073 -1.3986 -1.3986 -1.3864 -1.3864 -0.4814 -0.4814 -0.4804 -0.4804 0.1244 0.1244 0.1342 0.1342 0.4550 0.4550 0.4595 0.4595 1.1127 1.1127 1.1186 1.1186 1.5510 1.5510 1.5554 1.5554 1.8223 1.8223 1.8277 1.8277 2.2365 2.2365 2.2380 2.2380 4.4124 4.4124 4.4134 4.4134 4.6183 4.6183 4.6208 4.6208 6.1989 6.1989 6.1993 6.1993 6.2673 6.2673 6.2706 6.2706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3633-0.0000 ( 17532 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0054 -46.0054 -46.0047 -46.0047 -45.9304 -45.9304 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.7009 -14.7009 -14.3826 -14.3826 -14.1189 -14.1189 -13.9844 -13.9844 -13.9624 -13.9624 -13.8890 -13.8890 -13.8622 -13.8622 -13.7859 -13.7859 -2.2516 -2.2516 -2.1398 -2.1398 -2.1169 -2.1169 -1.9740 -1.9740 -1.9650 -1.9650 -1.6378 -1.6378 -1.4746 -1.4746 -1.4213 -1.4213 -1.3051 -1.3051 -1.2806 -1.2806 -0.3943 -0.3943 -0.1563 -0.1563 0.0558 0.0558 0.2339 0.2339 0.5212 0.5212 0.7238 0.7238 0.8625 0.8625 1.2828 1.2828 1.6232 1.6232 1.6840 1.6840 1.9191 1.9191 1.9646 1.9646 2.0207 2.0207 2.0653 2.0653 4.3427 4.3427 4.3621 4.3621 4.6603 4.6603 4.6736 4.6736 5.9302 5.9302 6.0201 6.0201 6.2223 6.2223 6.2677 6.2678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3633 0.1975 ( 17537 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1640 -40.1640 -40.1603 -40.1603 -14.6605 -14.6605 -14.4370 -14.4370 -14.1119 -14.1119 -14.0025 -14.0025 -13.9407 -13.9407 -13.8771 -13.8771 -13.8597 -13.8597 -13.7990 -13.7990 -2.3060 -2.3060 -2.1937 -2.1937 -2.0161 -2.0161 -1.9562 -1.9562 -1.8778 -1.8778 -1.6073 -1.6073 -1.5596 -1.5596 -1.4886 -1.4886 -1.3264 -1.3264 -1.2775 -1.2775 -0.3017 -0.3017 -0.1402 -0.1402 0.0698 0.0698 0.3140 0.3140 0.4552 0.4552 0.7644 0.7644 0.8932 0.8932 1.2012 1.2012 1.5698 1.5698 1.6379 1.6379 1.9074 1.9074 1.9687 1.9687 2.0067 2.0067 2.0668 2.0668 4.3846 4.3846 4.4209 4.4209 4.5950 4.5950 4.6632 4.6632 5.9422 5.9422 6.0072 6.0072 6.2227 6.2227 6.2742 6.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3633-0.3949 ( 17544 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.5563 -14.5563 -14.5554 -14.5554 -14.0668 -14.0668 -14.0638 -14.0638 -13.8965 -13.8965 -13.8884 -13.8884 -13.8369 -13.8369 -13.8266 -13.8266 -2.2887 -2.2887 -2.2884 -2.2884 -1.9167 -1.9167 -1.9149 -1.9149 -1.7478 -1.7478 -1.7380 -1.7380 -1.5702 -1.5702 -1.5591 -1.5591 -1.3135 -1.3135 -1.3112 -1.3112 -0.1628 -0.1628 -0.1624 -0.1624 0.2040 0.2040 0.2130 0.2130 0.5766 0.5766 0.5786 0.5786 1.0590 1.0590 1.0686 1.0686 1.5668 1.5668 1.5705 1.5705 1.9103 1.9103 1.9139 1.9139 2.0402 2.0402 2.0407 2.0407 4.4615 4.4615 4.4672 4.4672 4.5791 4.5791 4.5833 4.5833 5.9713 5.9713 5.9760 5.9760 6.2468 6.2468 6.2476 6.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5449 0.0000 ( 17528 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0054 -46.0054 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.5674 -14.5674 -14.4782 -14.4782 -14.0466 -14.0466 -14.0396 -14.0396 -13.9725 -13.9725 -13.8969 -13.8969 -13.8788 -13.8788 -13.8139 -13.8139 -2.3304 -2.3304 -2.1832 -2.1832 -2.1045 -2.1045 -2.0420 -2.0420 -2.0090 -2.0090 -1.7171 -1.7171 -1.4703 -1.4703 -1.3686 -1.3686 -1.2787 -1.2787 -1.2197 -1.2197 -0.3143 -0.3143 -0.1093 -0.1093 -0.0701 -0.0701 0.5484 0.5484 0.6707 0.6707 0.6731 0.6731 0.8517 0.8517 1.1448 1.1448 1.6638 1.6638 1.7221 1.7221 1.9073 1.9073 1.9511 1.9511 2.0316 2.0316 2.0534 2.0534 4.3252 4.3252 4.4370 4.4370 4.5661 4.5661 4.6953 4.6953 5.8419 5.8419 5.8422 5.8422 6.2233 6.2233 6.3070 6.3070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5449 0.1975 ( 17542 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0049 -46.0049 -45.9304 -45.9304 -45.9304 -45.9304 -40.1640 -40.1640 -40.1603 -40.1603 -14.5425 -14.5425 -14.4753 -14.4753 -14.0968 -14.0968 -14.0762 -14.0762 -13.9284 -13.9284 -13.8862 -13.8862 -13.8681 -13.8681 -13.8226 -13.8226 -2.3850 -2.3850 -2.2965 -2.2965 -2.0125 -2.0125 -1.9854 -1.9854 -1.8791 -1.8791 -1.6718 -1.6718 -1.5712 -1.5712 -1.4599 -1.4599 -1.2726 -1.2726 -1.2559 -1.2559 -0.2102 -0.2102 -0.0922 -0.0922 0.0578 0.0578 0.5223 0.5223 0.6284 0.6284 0.6415 0.6415 0.9300 0.9300 1.1514 1.1514 1.5615 1.5615 1.6662 1.6662 1.9175 1.9175 1.9242 1.9242 2.0189 2.0189 2.0296 2.0296 4.3463 4.3463 4.4830 4.4830 4.5441 4.5441 4.6851 4.6851 5.8339 5.8339 5.8435 5.8435 6.2369 6.2369 6.2642 6.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5449-0.3949 ( 17544 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.4940 -14.4940 -14.4940 -14.4940 -14.1204 -14.1204 -14.1204 -14.1204 -13.8905 -13.8905 -13.8905 -13.8905 -13.8442 -13.8442 -13.8442 -13.8442 -2.3893 -2.3893 -2.3893 -2.3893 -1.9273 -1.9273 -1.9273 -1.9273 -1.7534 -1.7534 -1.7534 -1.7534 -1.5489 -1.5489 -1.5489 -1.5489 -1.3064 -1.3064 -1.3064 -1.3064 -0.0683 -0.0683 -0.0683 -0.0683 0.3108 0.3108 0.3108 0.3108 0.5932 0.5932 0.5932 0.5932 1.0833 1.0833 1.0833 1.0833 1.5632 1.5632 1.5632 1.5632 1.9004 1.9004 1.9004 1.9004 1.9996 1.9996 1.9996 1.9996 4.4204 4.4204 4.4204 4.4204 4.6276 4.6276 4.6276 4.6276 5.8352 5.8352 5.8352 5.8352 6.2442 6.2442 6.2442 6.2442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0722-0.0000 ( 17547 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0055 -46.0055 -46.0047 -46.0047 -45.9305 -45.9305 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.8306 -14.8306 -14.3483 -14.3483 -14.1733 -14.1733 -13.9614 -13.9614 -13.9053 -13.9053 -13.8692 -13.8692 -13.8478 -13.8478 -13.7350 -13.7350 -2.1605 -2.1605 -2.0921 -2.0921 -1.9874 -1.9874 -1.8324 -1.8324 -1.7576 -1.7576 -1.5756 -1.5756 -1.5242 -1.5242 -1.4610 -1.4610 -1.3743 -1.3743 -1.3491 -1.3491 -0.6310 -0.6310 -0.4679 -0.4679 -0.0775 -0.0775 0.3534 0.3534 0.4453 0.4453 0.7018 0.7018 0.8421 0.8421 1.2663 1.2663 1.5589 1.5589 1.6052 1.6052 1.7702 1.7702 1.8603 1.8603 2.1576 2.1576 2.3026 2.3026 4.1594 4.1594 4.4589 4.4589 4.5697 4.5697 4.8200 4.8200 6.1954 6.1954 6.2098 6.2098 6.2291 6.2291 6.3173 6.3173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0722 0.1975 ( 17543 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0053 -46.0053 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1640 -40.1640 -40.1603 -40.1603 -14.7812 -14.7812 -14.4702 -14.4702 -14.0891 -14.0891 -13.9459 -13.9459 -13.9251 -13.9251 -13.8610 -13.8610 -13.8462 -13.8462 -13.7545 -13.7545 -2.1394 -2.1394 -2.0272 -2.0272 -1.9389 -1.9389 -1.8899 -1.8899 -1.7354 -1.7354 -1.6383 -1.6383 -1.5408 -1.5408 -1.4669 -1.4669 -1.3922 -1.3922 -1.3567 -1.3567 -0.5778 -0.5778 -0.4388 -0.4388 -0.0057 -0.0057 0.1735 0.1735 0.4157 0.4157 0.7969 0.7969 0.8913 0.8913 1.1655 1.1655 1.5410 1.5410 1.6056 1.6056 1.7805 1.7805 1.8620 1.8620 2.1880 2.1880 2.2826 2.2826 4.2472 4.2472 4.4968 4.4968 4.5333 4.5333 4.7573 4.7573 6.1761 6.1761 6.2291 6.2291 6.2419 6.2419 6.3076 6.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0722-0.3949 ( 17530 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0050 -46.0050 -46.0050 -46.0050 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.6475 -14.6475 -14.6470 -14.6470 -13.9974 -13.9974 -13.9956 -13.9956 -13.8961 -13.8961 -13.8893 -13.8893 -13.8055 -13.8055 -13.7972 -13.7972 -2.0536 -2.0536 -2.0482 -2.0482 -1.8894 -1.8894 -1.8786 -1.8786 -1.7355 -1.7355 -1.7237 -1.7237 -1.5158 -1.5158 -1.5073 -1.5073 -1.3986 -1.3986 -1.3864 -1.3864 -0.4814 -0.4814 -0.4804 -0.4804 0.1244 0.1244 0.1342 0.1342 0.4550 0.4550 0.4595 0.4595 1.1127 1.1127 1.1186 1.1186 1.5510 1.5510 1.5554 1.5554 1.8223 1.8223 1.8277 1.8277 2.2365 2.2365 2.2380 2.2380 4.4124 4.4124 4.4134 4.4134 4.6183 4.6183 4.6208 4.6208 6.1989 6.1989 6.1993 6.1993 6.2673 6.2673 6.2706 6.2706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2538-0.0000 ( 17539 PWs) bands (ev): -77.4132 -77.4132 -77.4130 -77.4130 -47.1688 -47.1688 -47.1684 -47.1684 -46.0054 -46.0054 -46.0047 -46.0047 -45.9304 -45.9304 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.7421 -14.7421 -14.3696 -14.3696 -14.1161 -14.1161 -13.9714 -13.9714 -13.9398 -13.9398 -13.9360 -13.9360 -13.8188 -13.8188 -13.7923 -13.7923 -2.1906 -2.1906 -2.1541 -2.1541 -2.0978 -2.0978 -1.9628 -1.9628 -1.8418 -1.8418 -1.6427 -1.6427 -1.4501 -1.4501 -1.4085 -1.4085 -1.3876 -1.3876 -1.3653 -1.3653 -0.2546 -0.2546 -0.2460 -0.2460 0.0970 0.0970 0.2421 0.2421 0.3816 0.3816 0.8144 0.8144 0.9239 0.9239 1.2136 1.2136 1.5984 1.5984 1.6472 1.6472 1.8627 1.8627 1.9125 1.9125 1.9248 1.9248 2.0968 2.0968 4.2986 4.2986 4.5109 4.5109 4.5904 4.5904 4.6839 4.6839 5.9608 5.9608 6.0346 6.0346 6.2543 6.2543 6.2583 6.2583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2538 0.1975 ( 17547 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1688 -47.1688 -47.1685 -47.1685 -46.0053 -46.0053 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1640 -40.1640 -40.1603 -40.1603 -14.6977 -14.6977 -14.4413 -14.4413 -14.0964 -14.0964 -13.9991 -13.9991 -13.9135 -13.9135 -13.9028 -13.9028 -13.8263 -13.8263 -13.8113 -13.8113 -2.2314 -2.2314 -2.0933 -2.0933 -2.0123 -2.0123 -1.9539 -1.9539 -1.9401 -1.9401 -1.5978 -1.5978 -1.5288 -1.5288 -1.4990 -1.4990 -1.3280 -1.3280 -1.3137 -1.3137 -0.2120 -0.2120 -0.2031 -0.2031 0.1353 0.1353 0.2599 0.2599 0.3081 0.3081 0.7884 0.7884 0.9940 0.9940 1.1378 1.1378 1.5940 1.5940 1.6112 1.6112 1.8313 1.8313 1.8679 1.8679 1.9798 1.9798 2.0890 2.0890 4.3776 4.3776 4.5071 4.5071 4.5686 4.5686 4.6522 4.6522 5.9771 5.9771 6.0286 6.0286 6.2317 6.2317 6.2758 6.2758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2538-0.3949 ( 17556 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.5815 -14.5815 -14.5803 -14.5803 -14.0514 -14.0514 -14.0484 -14.0484 -13.8699 -13.8699 -13.8611 -13.8611 -13.8525 -13.8525 -13.8456 -13.8456 -2.1780 -2.1780 -2.1745 -2.1745 -1.9659 -1.9659 -1.9652 -1.9652 -1.7961 -1.7961 -1.7795 -1.7795 -1.5032 -1.5032 -1.4829 -1.4829 -1.3339 -1.3339 -1.3304 -1.3304 -0.1583 -0.1583 -0.1568 -0.1568 0.2117 0.2117 0.2264 0.2264 0.4650 0.4650 0.4686 0.4686 1.1026 1.1026 1.1154 1.1154 1.5732 1.5732 1.5810 1.5810 1.8082 1.8082 1.8174 1.8174 2.0545 2.0545 2.0559 2.0559 4.4947 4.4947 4.5025 4.5025 4.5649 4.5649 4.5660 4.5660 6.0047 6.0047 6.0060 6.0060 6.2577 6.2577 6.2589 6.2589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4355-0.0000 ( 17522 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0054 -46.0054 -46.0047 -46.0047 -45.9304 -45.9304 -45.9304 -45.9304 -40.1648 -40.1648 -40.1595 -40.1595 -14.5910 -14.5910 -14.4409 -14.4409 -14.0489 -14.0489 -14.0388 -14.0388 -14.0109 -14.0109 -13.8906 -13.8906 -13.8679 -13.8679 -13.8050 -13.8050 -2.3249 -2.3249 -2.2093 -2.2093 -2.1901 -2.1901 -1.9809 -1.9809 -1.8969 -1.8969 -1.6527 -1.6527 -1.5176 -1.5176 -1.4706 -1.4706 -1.2612 -1.2612 -1.2465 -1.2465 -0.2989 -0.2989 -0.1103 -0.1103 -0.0770 -0.0770 0.4301 0.4301 0.5755 0.5755 0.8914 0.8914 0.9141 0.9141 1.1791 1.1791 1.6452 1.6452 1.7935 1.7935 1.8811 1.8811 1.9416 1.9416 1.9665 1.9665 2.0137 2.0137 4.3344 4.3344 4.3963 4.3963 4.5762 4.5762 4.7281 4.7281 5.8379 5.8379 5.8562 5.8562 6.2454 6.2454 6.3125 6.3126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4355 0.1975 ( 17549 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0049 -46.0049 -45.9304 -45.9304 -45.9304 -45.9304 -40.1640 -40.1640 -40.1603 -40.1603 -14.5613 -14.5613 -14.4503 -14.4503 -14.0868 -14.0868 -14.0732 -14.0732 -13.9757 -13.9757 -13.8876 -13.8876 -13.8547 -13.8547 -13.8067 -13.8067 -2.3527 -2.3527 -2.2696 -2.2696 -2.0925 -2.0925 -1.9876 -1.9876 -1.9373 -1.9373 -1.5880 -1.5880 -1.5538 -1.5538 -1.4429 -1.4429 -1.3223 -1.3223 -1.2399 -1.2399 -0.2054 -0.2054 -0.1071 -0.1071 0.0553 0.0553 0.4577 0.4577 0.5806 0.5806 0.7773 0.7773 0.9136 0.9136 1.1636 1.1636 1.6178 1.6178 1.7317 1.7317 1.9001 1.9001 1.9066 1.9066 1.9440 1.9440 2.0009 2.0009 4.3524 4.3524 4.4693 4.4693 4.5301 4.5301 4.7048 4.7048 5.8470 5.8470 5.8603 5.8603 6.2154 6.2154 6.2628 6.2628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4355-0.3949 ( 17540 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.4964 -14.4964 -14.4950 -14.4950 -14.1072 -14.1072 -14.1059 -14.1059 -13.9336 -13.9336 -13.9200 -13.9200 -13.8272 -13.8272 -13.8132 -13.8132 -2.3360 -2.3360 -2.3301 -2.3301 -2.0683 -2.0683 -2.0651 -2.0651 -1.7363 -1.7363 -1.7206 -1.7206 -1.5049 -1.5049 -1.4874 -1.4874 -1.2927 -1.2927 -1.2869 -1.2869 -0.0773 -0.0773 -0.0764 -0.0764 0.3217 0.3217 0.3222 0.3222 0.5915 0.5915 0.5992 0.5992 1.0319 1.0319 1.0468 1.0468 1.6385 1.6385 1.6434 1.6434 1.8708 1.8708 1.8757 1.8757 1.9699 1.9699 1.9773 1.9773 4.4227 4.4227 4.4263 4.4263 4.6089 4.6089 4.6231 4.6231 5.8538 5.8538 5.8652 5.8652 6.2059 6.2059 6.2072 6.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4727 0.0000 ( 17545 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1688 -47.1688 -47.1685 -47.1685 -46.0054 -46.0054 -46.0048 -46.0048 -45.9304 -45.9304 -45.9304 -45.9304 -40.1648 -40.1648 -40.1595 -40.1595 -14.5966 -14.5966 -14.4129 -14.4129 -14.1245 -14.1245 -14.0391 -14.0391 -13.9586 -13.9586 -13.9303 -13.9303 -13.8370 -13.8370 -13.7879 -13.7879 -2.3657 -2.3657 -2.1699 -2.1699 -2.1394 -2.1394 -2.0305 -2.0305 -1.9755 -1.9755 -1.6642 -1.6642 -1.4942 -1.4942 -1.4872 -1.4872 -1.2033 -1.2033 -1.1895 -1.1895 -0.4300 -0.4300 -0.2328 -0.2328 -0.1726 -0.1726 0.3240 0.3240 0.5629 0.5629 0.9588 0.9588 0.9774 0.9774 1.2078 1.2078 1.6481 1.6481 1.8567 1.8567 1.9534 1.9534 1.9926 1.9926 2.0098 2.0098 2.1525 2.1525 4.1823 4.1823 4.3931 4.3931 4.6651 4.6651 4.7068 4.7068 5.8922 5.8922 6.0006 6.0006 6.1887 6.1887 6.3008 6.3008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4727 0.1975 ( 17552 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0049 -46.0049 -45.9304 -45.9304 -45.9304 -45.9304 -40.1640 -40.1640 -40.1603 -40.1603 -14.5681 -14.5681 -14.4343 -14.4343 -14.1268 -14.1268 -14.0233 -14.0233 -13.9900 -13.9900 -13.9361 -13.9361 -13.8226 -13.8226 -13.7878 -13.7878 -2.3752 -2.3752 -2.2766 -2.2766 -2.1607 -2.1607 -1.9321 -1.9321 -1.8967 -1.8967 -1.6841 -1.6841 -1.5558 -1.5558 -1.4307 -1.4307 -1.2797 -1.2797 -1.2190 -1.2190 -0.3128 -0.3128 -0.1437 -0.1437 -0.1090 -0.1090 0.4635 0.4635 0.6063 0.6063 0.7000 0.7000 1.0002 1.0002 1.1530 1.1530 1.6354 1.6354 1.7887 1.7887 1.9406 1.9406 1.9987 1.9987 2.0192 2.0192 2.1110 2.1110 4.2487 4.2487 4.4570 4.4570 4.5959 4.5959 4.6694 4.6694 5.9079 5.9079 5.9899 5.9899 6.1635 6.1635 6.2552 6.2552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4727-0.3949 ( 17532 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1621 -40.1621 -40.1621 -40.1621 -14.4989 -14.4989 -14.4989 -14.4989 -14.0864 -14.0864 -14.0832 -14.0832 -13.9674 -13.9674 -13.9574 -13.9574 -13.8063 -13.8063 -13.7925 -13.7925 -2.3651 -2.3651 -2.3617 -2.3617 -2.0768 -2.0768 -2.0755 -2.0755 -1.6777 -1.6777 -1.6756 -1.6756 -1.5607 -1.5607 -1.5570 -1.5570 -1.2722 -1.2722 -1.2654 -1.2654 -0.1671 -0.1671 -0.1658 -0.1658 0.2535 0.2535 0.2579 0.2579 0.6827 0.6827 0.6830 0.6830 0.9698 0.9698 0.9725 0.9725 1.6866 1.6866 1.6871 1.6871 1.9679 1.9679 1.9707 1.9707 2.0386 2.0386 2.0428 2.0428 4.4151 4.4151 4.4167 4.4167 4.5752 4.5752 4.5915 4.5915 5.9429 5.9429 5.9563 5.9563 6.1645 6.1645 6.1649 6.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2911 0.0000 ( 17546 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0054 -46.0054 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.7391 -14.7391 -14.3339 -14.3339 -14.1781 -14.1781 -14.0100 -14.0100 -13.9293 -13.9293 -13.9006 -13.9006 -13.8450 -13.8450 -13.7356 -13.7356 -2.2931 -2.2931 -2.1343 -2.1343 -2.0678 -2.0678 -2.0166 -2.0166 -1.7593 -1.7593 -1.6847 -1.6847 -1.5575 -1.5575 -1.4361 -1.4361 -1.2793 -1.2793 -1.2085 -1.2085 -0.6003 -0.6003 -0.3260 -0.3260 -0.1475 -0.1475 0.0619 0.0619 0.2759 0.2759 0.9673 0.9673 1.0149 1.0149 1.3703 1.3703 1.6140 1.6140 1.7986 1.7986 1.8628 1.8628 2.1076 2.1076 2.1548 2.1548 2.1928 2.1928 4.2153 4.2153 4.2608 4.2608 4.6055 4.6055 4.8665 4.8665 6.0736 6.0736 6.1417 6.1417 6.2291 6.2291 6.3040 6.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2911 0.1975 ( 17538 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1640 -40.1640 -40.1603 -40.1603 -14.6971 -14.6971 -14.4352 -14.4352 -14.1012 -14.1012 -13.9955 -13.9955 -13.9375 -13.9375 -13.9279 -13.9279 -13.8285 -13.8285 -13.7509 -13.7509 -2.2612 -2.2612 -2.2066 -2.2066 -2.0595 -2.0595 -1.9589 -1.9589 -1.7716 -1.7716 -1.7343 -1.7343 -1.5546 -1.5546 -1.3954 -1.3954 -1.2894 -1.2894 -1.2731 -1.2731 -0.5375 -0.5375 -0.3598 -0.3598 -0.1236 -0.1236 0.3108 0.3108 0.4740 0.4740 0.6320 0.6320 1.0498 1.0498 1.1863 1.1863 1.6671 1.6671 1.7804 1.7804 1.8726 1.8726 2.0551 2.0551 2.1717 2.1717 2.1934 2.1934 4.2911 4.2911 4.3422 4.3422 4.5665 4.5665 4.7635 4.7635 6.0685 6.0685 6.1434 6.1434 6.2274 6.2274 6.2776 6.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2911-0.3949 ( 17516 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.5839 -14.5839 -14.5837 -14.5837 -14.0071 -14.0071 -14.0043 -14.0043 -13.9625 -13.9625 -13.9558 -13.9558 -13.7940 -13.7940 -13.7844 -13.7844 -2.2232 -2.2232 -2.2230 -2.2230 -2.0320 -2.0320 -2.0253 -2.0253 -1.7762 -1.7762 -1.7644 -1.7644 -1.4700 -1.4700 -1.4629 -1.4629 -1.2937 -1.2937 -1.2908 -1.2908 -0.4346 -0.4346 -0.4336 -0.4336 0.1805 0.1805 0.1862 0.1862 0.6609 0.6609 0.6625 0.6625 0.9213 0.9213 0.9254 0.9254 1.7131 1.7131 1.7160 1.7160 1.9665 1.9665 1.9689 1.9689 2.1760 2.1760 2.1789 2.1789 4.4493 4.4493 4.4499 4.4499 4.5392 4.5392 4.5435 4.5435 6.0915 6.0915 6.0919 6.0919 6.2394 6.2394 6.2484 6.2484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1094-0.0000 ( 17545 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0054 -46.0054 -46.0047 -46.0047 -45.9304 -45.9304 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.8285 -14.8285 -14.3353 -14.3353 -14.1958 -14.1958 -13.9690 -13.9690 -13.8915 -13.8915 -13.8811 -13.8811 -13.8489 -13.8489 -13.7136 -13.7136 -2.2284 -2.2284 -2.1151 -2.1151 -1.9037 -1.9037 -1.8767 -1.8767 -1.7401 -1.7401 -1.6049 -1.6049 -1.4952 -1.4952 -1.4145 -1.4145 -1.3809 -1.3809 -1.2750 -1.2750 -0.8567 -0.8567 -0.4425 -0.4425 -0.0690 -0.0690 0.0976 0.0976 0.1468 0.1468 0.9872 0.9872 1.0175 1.0175 1.2598 1.2598 1.6077 1.6077 1.6528 1.6528 1.7561 1.7561 1.9412 1.9412 2.2702 2.2702 2.3431 2.3431 4.1278 4.1278 4.3513 4.3513 4.5463 4.5463 4.9295 4.9295 6.1542 6.1542 6.1913 6.1913 6.2910 6.2910 6.3561 6.3561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1094 0.1975 ( 17549 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1688 -47.1688 -47.1685 -47.1685 -46.0053 -46.0053 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1640 -40.1640 -40.1603 -40.1603 -14.7800 -14.7800 -14.4698 -14.4698 -14.0894 -14.0894 -13.9574 -13.9574 -13.9037 -13.9037 -13.9010 -13.9010 -13.8304 -13.8304 -13.7341 -13.7341 -2.1654 -2.1654 -2.0939 -2.0939 -1.8904 -1.8904 -1.8680 -1.8680 -1.7747 -1.7747 -1.7596 -1.7596 -1.4394 -1.4394 -1.3894 -1.3894 -1.3680 -1.3680 -1.2983 -1.2983 -0.8081 -0.8081 -0.5228 -0.5228 -0.0590 -0.0590 0.0969 0.0969 0.5460 0.5460 0.6420 0.6420 0.9825 0.9825 1.1838 1.1838 1.6388 1.6388 1.7203 1.7203 1.7323 1.7323 1.9354 1.9354 2.2830 2.2830 2.3257 2.3257 4.2128 4.2128 4.4244 4.4244 4.5032 4.5032 4.8328 4.8328 6.1378 6.1378 6.2113 6.2113 6.2576 6.2576 6.3769 6.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1094-0.3949 ( 17550 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.6480 -14.6480 -14.6480 -14.6480 -13.9778 -13.9778 -13.9778 -13.9778 -13.9253 -13.9253 -13.9253 -13.9253 -13.7829 -13.7829 -13.7829 -13.7829 -2.0174 -2.0174 -2.0174 -2.0174 -1.9645 -1.9645 -1.9645 -1.9645 -1.8212 -1.8212 -1.8212 -1.8212 -1.3895 -1.3895 -1.3895 -1.3895 -1.3400 -1.3400 -1.3400 -1.3400 -0.6782 -0.6782 -0.6782 -0.6782 0.1602 0.1602 0.1602 0.1602 0.5066 0.5066 0.5066 0.5066 1.0283 1.0283 1.0283 1.0283 1.6559 1.6559 1.6559 1.6559 1.8739 1.8739 1.8739 1.8739 2.2966 2.2966 2.2966 2.2966 4.3795 4.3795 4.3795 4.3795 4.6182 4.6182 4.6182 4.6182 6.1524 6.1524 6.1524 6.1524 6.3118 6.3118 6.3118 6.3118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1444-0.0000 ( 17532 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0054 -46.0054 -46.0047 -46.0047 -45.9304 -45.9304 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.7009 -14.7009 -14.3826 -14.3826 -14.1189 -14.1189 -13.9844 -13.9844 -13.9624 -13.9624 -13.8889 -13.8889 -13.8622 -13.8622 -13.7859 -13.7859 -2.2516 -2.2516 -2.1398 -2.1398 -2.1169 -2.1169 -1.9740 -1.9740 -1.9650 -1.9650 -1.6378 -1.6378 -1.4746 -1.4746 -1.4214 -1.4214 -1.3051 -1.3051 -1.2806 -1.2806 -0.3943 -0.3943 -0.1563 -0.1563 0.0558 0.0558 0.2339 0.2339 0.5212 0.5212 0.7238 0.7238 0.8625 0.8625 1.2828 1.2828 1.6232 1.6232 1.6840 1.6840 1.9190 1.9190 1.9646 1.9646 2.0207 2.0207 2.0653 2.0653 4.3427 4.3427 4.3621 4.3621 4.6603 4.6603 4.6736 4.6736 5.9302 5.9302 6.0201 6.0201 6.2223 6.2223 6.2678 6.2678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1444 0.1975 ( 17537 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1640 -40.1640 -40.1603 -40.1603 -14.6605 -14.6605 -14.4370 -14.4370 -14.1119 -14.1119 -14.0025 -14.0025 -13.9407 -13.9407 -13.8771 -13.8771 -13.8597 -13.8597 -13.7990 -13.7990 -2.3060 -2.3060 -2.1938 -2.1938 -2.0161 -2.0161 -1.9562 -1.9562 -1.8778 -1.8778 -1.6073 -1.6073 -1.5596 -1.5596 -1.4886 -1.4886 -1.3264 -1.3264 -1.2775 -1.2775 -0.3017 -0.3017 -0.1402 -0.1402 0.0698 0.0698 0.3140 0.3140 0.4552 0.4552 0.7644 0.7644 0.8932 0.8932 1.2012 1.2012 1.5699 1.5699 1.6379 1.6379 1.9074 1.9074 1.9687 1.9687 2.0067 2.0067 2.0668 2.0668 4.3846 4.3846 4.4209 4.4209 4.5950 4.5950 4.6632 4.6632 5.9422 5.9422 6.0072 6.0072 6.2227 6.2227 6.2742 6.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1444-0.3949 ( 17544 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.5563 -14.5563 -14.5554 -14.5554 -14.0668 -14.0668 -14.0638 -14.0638 -13.8965 -13.8965 -13.8884 -13.8884 -13.8369 -13.8369 -13.8266 -13.8266 -2.2887 -2.2887 -2.2884 -2.2884 -1.9167 -1.9167 -1.9149 -1.9149 -1.7478 -1.7478 -1.7380 -1.7380 -1.5702 -1.5702 -1.5591 -1.5591 -1.3135 -1.3135 -1.3112 -1.3112 -0.1628 -0.1628 -0.1624 -0.1624 0.2040 0.2040 0.2130 0.2130 0.5766 0.5766 0.5786 0.5786 1.0590 1.0590 1.0686 1.0686 1.5668 1.5668 1.5705 1.5705 1.9103 1.9103 1.9139 1.9139 2.0402 2.0402 2.0407 2.0407 4.4615 4.4615 4.4672 4.4672 4.5791 4.5791 4.5833 4.5833 5.9713 5.9713 5.9760 5.9760 6.2468 6.2468 6.2476 6.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3260-0.0000 ( 17522 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0054 -46.0054 -46.0047 -46.0047 -45.9304 -45.9304 -45.9304 -45.9304 -40.1648 -40.1648 -40.1595 -40.1595 -14.5910 -14.5910 -14.4409 -14.4409 -14.0489 -14.0489 -14.0388 -14.0388 -14.0109 -14.0109 -13.8906 -13.8906 -13.8679 -13.8679 -13.8050 -13.8050 -2.3249 -2.3249 -2.2093 -2.2093 -2.1901 -2.1901 -1.9809 -1.9809 -1.8969 -1.8969 -1.6527 -1.6527 -1.5176 -1.5176 -1.4706 -1.4706 -1.2612 -1.2612 -1.2465 -1.2465 -0.2989 -0.2989 -0.1103 -0.1103 -0.0770 -0.0770 0.4301 0.4301 0.5755 0.5755 0.8914 0.8914 0.9141 0.9141 1.1791 1.1791 1.6452 1.6452 1.7935 1.7935 1.8812 1.8812 1.9416 1.9416 1.9665 1.9665 2.0137 2.0137 4.3344 4.3344 4.3963 4.3963 4.5762 4.5762 4.7281 4.7281 5.8379 5.8379 5.8562 5.8562 6.2454 6.2454 6.3125 6.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3260 0.1975 ( 17549 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0049 -46.0049 -45.9304 -45.9304 -45.9304 -45.9304 -40.1640 -40.1640 -40.1603 -40.1603 -14.5613 -14.5613 -14.4503 -14.4503 -14.0868 -14.0868 -14.0732 -14.0732 -13.9757 -13.9757 -13.8876 -13.8876 -13.8547 -13.8547 -13.8066 -13.8066 -2.3527 -2.3527 -2.2696 -2.2696 -2.0925 -2.0925 -1.9876 -1.9876 -1.9373 -1.9373 -1.5880 -1.5880 -1.5538 -1.5538 -1.4429 -1.4429 -1.3223 -1.3223 -1.2399 -1.2399 -0.2054 -0.2054 -0.1071 -0.1071 0.0553 0.0553 0.4577 0.4577 0.5806 0.5806 0.7773 0.7773 0.9136 0.9136 1.1636 1.1636 1.6178 1.6178 1.7317 1.7317 1.9001 1.9001 1.9066 1.9066 1.9440 1.9440 2.0009 2.0009 4.3524 4.3524 4.4693 4.4693 4.5301 4.5301 4.7048 4.7048 5.8470 5.8470 5.8603 5.8603 6.2154 6.2154 6.2628 6.2628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3260-0.3949 ( 17540 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.4964 -14.4964 -14.4950 -14.4950 -14.1072 -14.1072 -14.1059 -14.1059 -13.9336 -13.9336 -13.9200 -13.9200 -13.8272 -13.8272 -13.8132 -13.8132 -2.3360 -2.3360 -2.3301 -2.3301 -2.0683 -2.0683 -2.0651 -2.0651 -1.7363 -1.7363 -1.7206 -1.7206 -1.5048 -1.5048 -1.4874 -1.4874 -1.2927 -1.2927 -1.2869 -1.2869 -0.0773 -0.0773 -0.0764 -0.0764 0.3217 0.3217 0.3222 0.3222 0.5915 0.5915 0.5992 0.5992 1.0319 1.0319 1.0467 1.0467 1.6385 1.6385 1.6434 1.6434 1.8708 1.8708 1.8757 1.8757 1.9699 1.9699 1.9773 1.9773 4.4227 4.4227 4.4263 4.4263 4.6089 4.6089 4.6231 4.6231 5.8538 5.8538 5.8652 5.8652 6.2059 6.2059 6.2072 6.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5076-0.0000 ( 17521 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1688 -47.1688 -47.1685 -47.1685 -46.0053 -46.0053 -46.0048 -46.0048 -45.9304 -45.9304 -45.9304 -45.9304 -40.1648 -40.1648 -40.1595 -40.1595 -14.5120 -14.5120 -14.4449 -14.4449 -14.1278 -14.1278 -14.0927 -14.0927 -13.9572 -13.9572 -13.9451 -13.9451 -13.8115 -13.8115 -13.7958 -13.7958 -2.4185 -2.4185 -2.2047 -2.2047 -2.1702 -2.1702 -2.0234 -2.0234 -1.8403 -1.8403 -1.7871 -1.7871 -1.5992 -1.5992 -1.4175 -1.4175 -1.1824 -1.1824 -1.1596 -1.1596 -0.4500 -0.4500 -0.3480 -0.3480 -0.1919 -0.1919 0.3221 0.3221 0.6812 0.6812 1.0149 1.0149 1.0371 1.0371 1.2318 1.2318 1.6908 1.6908 1.9208 1.9208 1.9431 1.9431 2.0123 2.0123 2.0382 2.0382 2.1131 2.1131 4.1115 4.1115 4.3922 4.3922 4.6789 4.6789 4.7209 4.7209 5.9163 5.9163 5.9616 5.9616 6.1699 6.1699 6.2841 6.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5076 0.1975 ( 17541 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0052 -46.0052 -46.0049 -46.0049 -45.9304 -45.9304 -45.9304 -45.9304 -40.1640 -40.1640 -40.1603 -40.1603 -14.4971 -14.4971 -14.4465 -14.4465 -14.1275 -14.1275 -14.0643 -14.0643 -14.0034 -14.0034 -13.9636 -13.9636 -13.8013 -13.8013 -13.7854 -13.7854 -2.3968 -2.3968 -2.2976 -2.2976 -2.1637 -2.1637 -2.0539 -2.0539 -1.9474 -1.9474 -1.6480 -1.6480 -1.5339 -1.5339 -1.3554 -1.3554 -1.3410 -1.3410 -1.1619 -1.1619 -0.3138 -0.3138 -0.1887 -0.1887 -0.1531 -0.1531 0.4335 0.4335 0.7104 0.7104 0.8320 0.8320 0.9595 0.9595 1.1239 1.1239 1.7446 1.7446 1.8904 1.8904 1.9542 1.9542 1.9707 1.9707 2.0273 2.0273 2.0644 2.0644 4.1916 4.1916 4.4547 4.4547 4.6108 4.6108 4.6647 4.6647 5.9377 5.9377 5.9691 5.9691 6.1234 6.1234 6.2001 6.2001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5076-0.3949 ( 17520 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1621 -40.1621 -40.1621 -40.1621 -14.4657 -14.4657 -14.4652 -14.4652 -14.0862 -14.0862 -14.0830 -14.0830 -14.0154 -14.0154 -14.0052 -14.0052 -13.7924 -13.7924 -13.7779 -13.7779 -2.3455 -2.3455 -2.3377 -2.3377 -2.2149 -2.2149 -2.2140 -2.2140 -1.6887 -1.6887 -1.6858 -1.6858 -1.5214 -1.5214 -1.5175 -1.5175 -1.2371 -1.2371 -1.2255 -1.2255 -0.1676 -0.1676 -0.1657 -0.1657 0.2801 0.2801 0.2816 0.2816 0.7473 0.7473 0.7561 0.7561 0.8774 0.8774 0.8946 0.8946 1.8375 1.8375 1.8463 1.8463 1.9190 1.9190 1.9300 1.9300 2.0224 2.0224 2.0310 2.0310 4.3913 4.3913 4.3918 4.3918 4.5691 4.5691 4.5920 4.5920 5.9582 5.9582 5.9805 5.9805 6.0978 6.0978 6.1009 6.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4005 0.0000 ( 17537 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0049 -46.0049 -45.9304 -45.9304 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.6076 -14.6076 -14.3408 -14.3408 -14.1828 -14.1828 -14.0849 -14.0849 -13.9928 -13.9928 -13.8955 -13.8955 -13.8305 -13.8305 -13.7373 -13.7373 -2.4091 -2.4091 -2.1900 -2.1900 -2.1616 -2.1616 -1.9080 -1.9080 -1.8757 -1.8757 -1.8474 -1.8474 -1.6503 -1.6503 -1.4083 -1.4083 -1.1452 -1.1452 -1.1244 -1.1244 -0.5254 -0.5254 -0.4730 -0.4730 -0.3521 -0.3521 0.0609 0.0609 0.5103 0.5103 1.0497 1.0497 1.1528 1.1528 1.4066 1.4066 1.6930 1.6930 1.9353 1.9353 2.0358 2.0358 2.0565 2.0565 2.1455 2.1455 2.2883 2.2883 3.9908 3.9908 4.3799 4.3799 4.6080 4.6080 4.8750 4.8750 5.9561 5.9561 6.0943 6.0943 6.2769 6.2769 6.2825 6.2825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4005 0.1975 ( 17524 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0052 -46.0052 -46.0049 -46.0049 -45.9304 -45.9304 -45.9304 -45.9304 -40.1640 -40.1640 -40.1603 -40.1603 -14.5789 -14.5789 -14.4038 -14.4038 -14.1244 -14.1244 -14.0679 -14.0679 -14.0076 -14.0076 -13.9285 -13.9285 -13.8150 -13.8150 -13.7480 -13.7480 -2.3924 -2.3924 -2.2657 -2.2657 -2.1791 -2.1791 -2.0158 -2.0158 -1.8865 -1.8865 -1.8032 -1.8032 -1.5632 -1.5632 -1.3515 -1.3515 -1.2470 -1.2470 -1.1379 -1.1379 -0.4642 -0.4642 -0.3746 -0.3746 -0.2008 -0.2008 0.2288 0.2288 0.6174 0.6174 0.8031 0.8031 1.0497 1.0497 1.2240 1.2240 1.8204 1.8204 1.9355 1.9355 1.9896 1.9896 2.0676 2.0676 2.1060 2.1060 2.2349 2.2349 4.1186 4.1186 4.4344 4.4344 4.5966 4.5966 4.7343 4.7343 5.9495 5.9495 6.0731 6.0731 6.1995 6.1995 6.2655 6.2655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4005-0.3949 ( 17518 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1621 -40.1621 -40.1621 -40.1621 -14.5025 -14.5025 -14.5024 -14.5024 -14.0551 -14.0551 -14.0480 -14.0480 -14.0064 -14.0064 -14.0033 -14.0033 -13.7845 -13.7845 -13.7739 -13.7739 -2.3484 -2.3484 -2.3480 -2.3480 -2.1659 -2.1659 -2.1545 -2.1545 -1.8213 -1.8213 -1.8075 -1.8075 -1.4507 -1.4507 -1.4390 -1.4390 -1.2146 -1.2146 -1.2020 -1.2020 -0.3737 -0.3737 -0.3716 -0.3716 0.2717 0.2717 0.2740 0.2740 0.6586 0.6586 0.6598 0.6598 0.9169 0.9169 0.9194 0.9194 1.9125 1.9125 1.9137 1.9137 2.0402 2.0402 2.0435 2.0435 2.1056 2.1056 2.1098 2.1098 4.4156 4.4156 4.4171 4.4171 4.5346 4.5346 4.5487 4.5487 5.9747 5.9747 5.9758 5.9758 6.2121 6.2121 6.2263 6.2263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2189 0.0000 ( 17516 PWs) bands (ev): -77.4131 -77.4131 -77.4130 -77.4130 -47.1688 -47.1688 -47.1685 -47.1685 -46.0053 -46.0053 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.7000 -14.7000 -14.3133 -14.3133 -14.2012 -14.2012 -14.0316 -14.0316 -13.9801 -13.9801 -13.8752 -13.8752 -13.8503 -13.8503 -13.7129 -13.7129 -2.3744 -2.3744 -2.1195 -2.1195 -2.0891 -2.0891 -1.9704 -1.9704 -1.9064 -1.9064 -1.6396 -1.6396 -1.6257 -1.6257 -1.4581 -1.4581 -1.1955 -1.1955 -1.1448 -1.1448 -0.6595 -0.6595 -0.3834 -0.3834 -0.3704 -0.3704 -0.0438 -0.0438 0.2901 0.2901 1.0645 1.0645 1.1288 1.1288 1.4678 1.4678 1.6639 1.6639 1.8684 1.8684 1.9845 1.9845 2.1535 2.1535 2.2326 2.2326 2.2416 2.2416 4.0576 4.0576 4.2939 4.2939 4.5895 4.5895 4.9492 4.9492 5.9886 5.9886 6.1788 6.1788 6.2186 6.2186 6.3043 6.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2189 0.1975 ( 17524 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0049 -46.0049 -45.9304 -45.9304 -45.9303 -45.9303 -40.1640 -40.1640 -40.1603 -40.1603 -14.6622 -14.6622 -14.4205 -14.4205 -14.1107 -14.1107 -14.0185 -14.0185 -13.9900 -13.9900 -13.8999 -13.8999 -13.8311 -13.8311 -13.7336 -13.7336 -2.3530 -2.3530 -2.1889 -2.1889 -2.0554 -2.0554 -1.9739 -1.9739 -1.9219 -1.9219 -1.8553 -1.8553 -1.4363 -1.4363 -1.4155 -1.4155 -1.2226 -1.2226 -1.1865 -1.1865 -0.6460 -0.6460 -0.4383 -0.4383 -0.1942 -0.1942 0.2336 0.2336 0.4434 0.4434 0.7512 0.7512 1.0984 1.0984 1.2044 1.2044 1.8477 1.8477 1.8674 1.8674 1.9447 1.9447 2.1308 2.1308 2.1573 2.1573 2.2608 2.2608 4.1846 4.1846 4.3563 4.3563 4.5643 4.5643 4.8052 4.8052 5.9791 5.9791 6.0995 6.0995 6.2611 6.2611 6.3363 6.3363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2189-0.3949 ( 17534 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.5595 -14.5595 -14.5595 -14.5595 -14.0284 -14.0284 -14.0284 -14.0284 -13.9634 -13.9634 -13.9634 -13.9634 -13.7829 -13.7829 -13.7829 -13.7829 -2.2804 -2.2804 -2.2804 -2.2804 -1.9929 -1.9929 -1.9929 -1.9929 -1.9726 -1.9726 -1.9726 -1.9726 -1.3542 -1.3542 -1.3542 -1.3542 -1.2452 -1.2452 -1.2452 -1.2452 -0.5417 -0.5417 -0.5417 -0.5417 0.2314 0.2314 0.2314 0.2314 0.7440 0.7440 0.7440 0.7440 0.8036 0.8036 0.8036 0.8036 1.8866 1.8866 1.8866 1.8866 2.0321 2.0321 2.0321 2.0321 2.1845 2.1845 2.1845 2.1845 4.4760 4.4760 4.4760 4.4760 4.4906 4.4906 4.4906 4.4906 5.9998 5.9998 5.9998 5.9998 6.3241 6.3241 6.3242 6.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0372-0.0000 ( 17546 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0054 -46.0054 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.7391 -14.7391 -14.3338 -14.3338 -14.1781 -14.1781 -14.0101 -14.0101 -13.9293 -13.9293 -13.9006 -13.9006 -13.8450 -13.8450 -13.7356 -13.7356 -2.2931 -2.2931 -2.1343 -2.1343 -2.0678 -2.0678 -2.0166 -2.0166 -1.7593 -1.7593 -1.6847 -1.6847 -1.5575 -1.5575 -1.4361 -1.4361 -1.2793 -1.2793 -1.2085 -1.2085 -0.6003 -0.6003 -0.3260 -0.3260 -0.1475 -0.1475 0.0619 0.0619 0.2758 0.2758 0.9673 0.9673 1.0149 1.0149 1.3703 1.3703 1.6140 1.6140 1.7987 1.7987 1.8628 1.8628 2.1076 2.1076 2.1548 2.1548 2.1928 2.1928 4.2153 4.2153 4.2608 4.2608 4.6055 4.6055 4.8665 4.8665 6.0736 6.0736 6.1417 6.1417 6.2291 6.2291 6.3040 6.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0372 0.1975 ( 17538 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1640 -40.1640 -40.1603 -40.1603 -14.6971 -14.6971 -14.4352 -14.4352 -14.1012 -14.1012 -13.9955 -13.9955 -13.9375 -13.9375 -13.9279 -13.9279 -13.8285 -13.8285 -13.7509 -13.7509 -2.2612 -2.2612 -2.2066 -2.2066 -2.0595 -2.0595 -1.9589 -1.9589 -1.7716 -1.7716 -1.7343 -1.7343 -1.5546 -1.5546 -1.3954 -1.3954 -1.2894 -1.2894 -1.2731 -1.2731 -0.5375 -0.5375 -0.3598 -0.3598 -0.1236 -0.1236 0.3108 0.3108 0.4740 0.4740 0.6320 0.6320 1.0498 1.0498 1.1863 1.1863 1.6671 1.6671 1.7804 1.7804 1.8726 1.8726 2.0551 2.0551 2.1717 2.1717 2.1934 2.1934 4.2911 4.2911 4.3422 4.3422 4.5665 4.5665 4.7635 4.7635 6.0685 6.0685 6.1434 6.1434 6.2274 6.2274 6.2776 6.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0372-0.3949 ( 17516 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.5839 -14.5839 -14.5837 -14.5837 -14.0071 -14.0071 -14.0043 -14.0043 -13.9625 -13.9625 -13.9558 -13.9558 -13.7940 -13.7940 -13.7844 -13.7844 -2.2232 -2.2232 -2.2230 -2.2230 -2.0320 -2.0320 -2.0253 -2.0253 -1.7762 -1.7762 -1.7644 -1.7644 -1.4700 -1.4700 -1.4629 -1.4629 -1.2937 -1.2937 -1.2908 -1.2908 -0.4346 -0.4346 -0.4336 -0.4336 0.1805 0.1805 0.1862 0.1862 0.6609 0.6609 0.6625 0.6625 0.9213 0.9213 0.9254 0.9254 1.7131 1.7131 1.7160 1.7160 1.9665 1.9665 1.9689 1.9689 2.1760 2.1760 2.1789 2.1789 4.4493 4.4493 4.4499 4.4499 4.5392 4.5392 4.5435 4.5435 6.0915 6.0915 6.0919 6.0919 6.2394 6.2394 6.2484 6.2484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2166 0.0000 ( 17528 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1688 -47.1688 -47.1684 -47.1684 -46.0054 -46.0054 -46.0048 -46.0048 -45.9304 -45.9304 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.5674 -14.5674 -14.4782 -14.4782 -14.0466 -14.0466 -14.0396 -14.0396 -13.9726 -13.9726 -13.8969 -13.8969 -13.8788 -13.8788 -13.8139 -13.8139 -2.3304 -2.3304 -2.1832 -2.1832 -2.1045 -2.1045 -2.0420 -2.0420 -2.0090 -2.0090 -1.7171 -1.7171 -1.4703 -1.4703 -1.3686 -1.3686 -1.2787 -1.2787 -1.2197 -1.2197 -0.3143 -0.3143 -0.1093 -0.1093 -0.0701 -0.0701 0.5484 0.5484 0.6707 0.6707 0.6731 0.6731 0.8517 0.8517 1.1448 1.1448 1.6638 1.6638 1.7221 1.7221 1.9073 1.9073 1.9511 1.9511 2.0316 2.0316 2.0534 2.0534 4.3252 4.3252 4.4370 4.4370 4.5661 4.5661 4.6953 4.6953 5.8419 5.8419 5.8422 5.8422 6.2233 6.2233 6.3070 6.3070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2166 0.1975 ( 17542 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0049 -46.0049 -45.9304 -45.9304 -45.9304 -45.9304 -40.1640 -40.1640 -40.1603 -40.1603 -14.5425 -14.5425 -14.4753 -14.4753 -14.0968 -14.0968 -14.0762 -14.0762 -13.9284 -13.9284 -13.8862 -13.8862 -13.8681 -13.8681 -13.8226 -13.8226 -2.3850 -2.3850 -2.2965 -2.2965 -2.0125 -2.0125 -1.9854 -1.9854 -1.8791 -1.8791 -1.6718 -1.6718 -1.5712 -1.5712 -1.4599 -1.4599 -1.2726 -1.2726 -1.2559 -1.2559 -0.2102 -0.2102 -0.0922 -0.0922 0.0578 0.0578 0.5223 0.5223 0.6284 0.6284 0.6414 0.6414 0.9300 0.9300 1.1514 1.1514 1.5615 1.5615 1.6663 1.6663 1.9175 1.9175 1.9242 1.9242 2.0189 2.0189 2.0296 2.0296 4.3463 4.3463 4.4830 4.4830 4.5441 4.5441 4.6851 4.6851 5.8339 5.8339 5.8435 5.8435 6.2369 6.2369 6.2642 6.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2166-0.3949 ( 17544 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1622 -40.1622 -40.1622 -40.1622 -14.4940 -14.4940 -14.4940 -14.4940 -14.1204 -14.1204 -14.1204 -14.1204 -13.8905 -13.8905 -13.8905 -13.8905 -13.8442 -13.8442 -13.8442 -13.8442 -2.3893 -2.3893 -2.3893 -2.3893 -1.9273 -1.9273 -1.9273 -1.9273 -1.7534 -1.7534 -1.7534 -1.7534 -1.5489 -1.5489 -1.5489 -1.5489 -1.3064 -1.3064 -1.3064 -1.3064 -0.0683 -0.0683 -0.0683 -0.0683 0.3108 0.3108 0.3108 0.3108 0.5932 0.5932 0.5932 0.5932 1.0833 1.0833 1.0833 1.0833 1.5632 1.5632 1.5632 1.5632 1.9004 1.9004 1.9004 1.9004 1.9996 1.9996 1.9996 1.9996 4.4204 4.4204 4.4204 4.4204 4.6276 4.6276 4.6276 4.6276 5.8352 5.8352 5.8352 5.8352 6.2442 6.2442 6.2442 6.2442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0349 0.0000 ( 17545 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1688 -47.1688 -47.1685 -47.1685 -46.0054 -46.0054 -46.0048 -46.0048 -45.9304 -45.9304 -45.9304 -45.9304 -40.1648 -40.1648 -40.1595 -40.1595 -14.5966 -14.5966 -14.4129 -14.4129 -14.1245 -14.1245 -14.0391 -14.0391 -13.9586 -13.9586 -13.9303 -13.9303 -13.8369 -13.8369 -13.7879 -13.7879 -2.3657 -2.3657 -2.1699 -2.1699 -2.1394 -2.1394 -2.0305 -2.0305 -1.9755 -1.9755 -1.6642 -1.6642 -1.4942 -1.4942 -1.4872 -1.4872 -1.2033 -1.2033 -1.1895 -1.1895 -0.4300 -0.4300 -0.2328 -0.2328 -0.1726 -0.1726 0.3240 0.3240 0.5629 0.5629 0.9588 0.9588 0.9774 0.9774 1.2078 1.2078 1.6481 1.6481 1.8567 1.8567 1.9534 1.9534 1.9926 1.9926 2.0098 2.0098 2.1525 2.1525 4.1823 4.1823 4.3931 4.3931 4.6651 4.6651 4.7068 4.7068 5.8922 5.8922 6.0006 6.0006 6.1887 6.1887 6.3008 6.3008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0349 0.1975 ( 17552 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0049 -46.0049 -45.9304 -45.9304 -45.9304 -45.9304 -40.1640 -40.1640 -40.1603 -40.1603 -14.5681 -14.5681 -14.4343 -14.4343 -14.1268 -14.1268 -14.0233 -14.0233 -13.9900 -13.9900 -13.9361 -13.9361 -13.8226 -13.8226 -13.7877 -13.7877 -2.3752 -2.3752 -2.2766 -2.2766 -2.1607 -2.1607 -1.9321 -1.9321 -1.8967 -1.8967 -1.6841 -1.6841 -1.5558 -1.5558 -1.4307 -1.4307 -1.2797 -1.2797 -1.2190 -1.2190 -0.3128 -0.3128 -0.1437 -0.1437 -0.1090 -0.1090 0.4635 0.4635 0.6063 0.6063 0.7000 0.7000 1.0002 1.0002 1.1530 1.1530 1.6354 1.6354 1.7887 1.7887 1.9406 1.9406 1.9987 1.9987 2.0192 2.0192 2.1109 2.1109 4.2487 4.2487 4.4570 4.4570 4.5959 4.5959 4.6694 4.6694 5.9079 5.9079 5.9899 5.9899 6.1635 6.1635 6.2552 6.2552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0349-0.3949 ( 17532 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1621 -40.1621 -40.1621 -40.1621 -14.4989 -14.4989 -14.4989 -14.4989 -14.0864 -14.0864 -14.0832 -14.0832 -13.9674 -13.9674 -13.9574 -13.9574 -13.8063 -13.8063 -13.7925 -13.7925 -2.3651 -2.3651 -2.3617 -2.3617 -2.0768 -2.0768 -2.0755 -2.0755 -1.6777 -1.6777 -1.6756 -1.6756 -1.5607 -1.5607 -1.5570 -1.5570 -1.2722 -1.2722 -1.2654 -1.2654 -0.1671 -0.1671 -0.1658 -0.1658 0.2535 0.2535 0.2579 0.2579 0.6827 0.6827 0.6830 0.6830 0.9698 0.9698 0.9725 0.9725 1.6866 1.6866 1.6871 1.6871 1.9679 1.9679 1.9707 1.9707 2.0386 2.0386 2.0428 2.0428 4.4151 4.4151 4.4167 4.4167 4.5752 4.5752 4.5915 4.5915 5.9429 5.9429 5.9563 5.9563 6.1645 6.1645 6.1649 6.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1467 0.0000 ( 17537 PWs) bands (ev): -77.4132 -77.4132 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0053 -46.0053 -46.0049 -46.0049 -45.9304 -45.9304 -45.9303 -45.9303 -40.1648 -40.1648 -40.1595 -40.1595 -14.6076 -14.6076 -14.3408 -14.3408 -14.1828 -14.1828 -14.0849 -14.0849 -13.9928 -13.9928 -13.8955 -13.8955 -13.8305 -13.8305 -13.7373 -13.7373 -2.4091 -2.4091 -2.1900 -2.1900 -2.1616 -2.1616 -1.9080 -1.9080 -1.8757 -1.8757 -1.8474 -1.8474 -1.6503 -1.6503 -1.4083 -1.4083 -1.1452 -1.1452 -1.1244 -1.1244 -0.5253 -0.5253 -0.4730 -0.4730 -0.3521 -0.3521 0.0609 0.0609 0.5103 0.5103 1.0497 1.0497 1.1528 1.1528 1.4066 1.4066 1.6930 1.6930 1.9353 1.9353 2.0358 2.0358 2.0565 2.0565 2.1455 2.1455 2.2883 2.2883 3.9908 3.9908 4.3799 4.3799 4.6080 4.6080 4.8750 4.8750 5.9561 5.9561 6.0943 6.0943 6.2769 6.2769 6.2825 6.2825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1467 0.1975 ( 17524 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1687 -47.1687 -47.1685 -47.1685 -46.0052 -46.0052 -46.0049 -46.0049 -45.9304 -45.9304 -45.9304 -45.9304 -40.1640 -40.1640 -40.1603 -40.1603 -14.5789 -14.5789 -14.4038 -14.4038 -14.1244 -14.1244 -14.0680 -14.0680 -14.0076 -14.0076 -13.9285 -13.9285 -13.8150 -13.8150 -13.7480 -13.7480 -2.3924 -2.3924 -2.2657 -2.2657 -2.1791 -2.1791 -2.0158 -2.0158 -1.8865 -1.8865 -1.8032 -1.8032 -1.5632 -1.5632 -1.3515 -1.3515 -1.2470 -1.2470 -1.1379 -1.1379 -0.4642 -0.4642 -0.3746 -0.3746 -0.2008 -0.2008 0.2288 0.2288 0.6174 0.6174 0.8031 0.8031 1.0497 1.0497 1.2240 1.2240 1.8204 1.8204 1.9355 1.9355 1.9896 1.9896 2.0676 2.0676 2.1060 2.1060 2.2349 2.2349 4.1186 4.1186 4.4344 4.4344 4.5966 4.5966 4.7343 4.7343 5.9495 5.9495 6.0731 6.0731 6.1995 6.1995 6.2654 6.2655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1467-0.3949 ( 17518 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1621 -40.1621 -40.1621 -40.1621 -14.5025 -14.5025 -14.5024 -14.5024 -14.0551 -14.0551 -14.0480 -14.0480 -14.0064 -14.0064 -14.0033 -14.0033 -13.7845 -13.7845 -13.7739 -13.7739 -2.3484 -2.3484 -2.3480 -2.3480 -2.1659 -2.1659 -2.1545 -2.1545 -1.8213 -1.8213 -1.8075 -1.8075 -1.4507 -1.4507 -1.4390 -1.4390 -1.2146 -1.2146 -1.2020 -1.2020 -0.3737 -0.3737 -0.3716 -0.3716 0.2717 0.2717 0.2740 0.2740 0.6586 0.6586 0.6598 0.6598 0.9169 0.9169 0.9194 0.9194 1.9125 1.9125 1.9137 1.9137 2.0402 2.0402 2.0435 2.0435 2.1056 2.1056 2.1098 2.1098 4.4156 4.4156 4.4171 4.4171 4.5346 4.5346 4.5487 4.5487 5.9747 5.9747 5.9758 5.9758 6.2121 6.2121 6.2263 6.2263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7615 0.0000 ( 17574 PWs) bands (ev): -77.4132 -77.4132 -77.4132 -77.4132 -47.1687 -47.1687 -47.1686 -47.1686 -46.0053 -46.0053 -46.0049 -46.0049 -45.9304 -45.9304 -45.9304 -45.9304 -40.1648 -40.1648 -40.1595 -40.1595 -14.6027 -14.6027 -14.3313 -14.3313 -14.2039 -14.2039 -14.0713 -14.0713 -14.0203 -14.0203 -13.8718 -13.8718 -13.8513 -13.8513 -13.7126 -13.7126 -2.4044 -2.4044 -2.2205 -2.2205 -2.1683 -2.1683 -1.9733 -1.9733 -1.8044 -1.8044 -1.7469 -1.7469 -1.7131 -1.7131 -1.4982 -1.4982 -1.1183 -1.1183 -1.1003 -1.1003 -0.5732 -0.5732 -0.5081 -0.5081 -0.4640 -0.4640 -0.0205 -0.0205 0.4986 0.4986 1.0609 1.0609 1.1458 1.1458 1.5413 1.5413 1.7094 1.7094 1.9558 1.9558 2.0786 2.0786 2.0904 2.0904 2.1946 2.1946 2.3912 2.3912 3.8985 3.8985 4.4068 4.4068 4.5788 4.5788 4.9443 4.9443 5.8833 5.8833 6.1683 6.1683 6.2546 6.2546 6.2772 6.2772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7615 0.1975 ( 17518 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1687 -47.1687 -47.1686 -47.1686 -46.0052 -46.0052 -46.0049 -46.0049 -45.9304 -45.9304 -45.9304 -45.9304 -40.1640 -40.1640 -40.1603 -40.1603 -14.5754 -14.5754 -14.4014 -14.4014 -14.1487 -14.1487 -14.0457 -14.0457 -14.0333 -14.0333 -13.8976 -13.8976 -13.8314 -13.8314 -13.7333 -13.7333 -2.4014 -2.4014 -2.3015 -2.3015 -2.1257 -2.1257 -1.9877 -1.9877 -1.9315 -1.9315 -1.9136 -1.9136 -1.4701 -1.4701 -1.4303 -1.4303 -1.1994 -1.1994 -1.1014 -1.1014 -0.5490 -0.5490 -0.4516 -0.4516 -0.2253 -0.2253 0.1217 0.1217 0.6454 0.6454 0.8441 0.8441 0.9843 0.9843 1.3197 1.3197 1.8964 1.8964 1.9586 1.9586 2.0499 2.0499 2.0699 2.0699 2.1422 2.1422 2.3231 2.3231 4.0594 4.0594 4.4557 4.4557 4.5815 4.5815 4.7817 4.7817 5.8773 5.8773 6.0447 6.0447 6.2986 6.2986 6.3151 6.3151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7615-0.3949 ( 17544 PWs) bands (ev): -77.4131 -77.4131 -77.4131 -77.4131 -47.1686 -47.1686 -47.1686 -47.1686 -46.0051 -46.0051 -46.0051 -46.0051 -45.9304 -45.9304 -45.9304 -45.9304 -40.1621 -40.1621 -40.1621 -40.1621 -14.5013 -14.5013 -14.5013 -14.5013 -14.0852 -14.0852 -14.0852 -14.0852 -13.9649 -13.9649 -13.9649 -13.9649 -13.7828 -13.7828 -13.7828 -13.7828 -2.3853 -2.3853 -2.3853 -2.3853 -2.0407 -2.0407 -2.0407 -2.0407 -1.9978 -1.9978 -1.9978 -1.9978 -1.3666 -1.3666 -1.3666 -1.3666 -1.1973 -1.1973 -1.1973 -1.1973 -0.4728 -0.4728 -0.4728 -0.4728 0.3089 0.3089 0.3089 0.3089 0.5651 0.5651 0.5651 0.5651 0.9756 0.9756 0.9756 0.9756 1.9877 1.9877 1.9877 1.9877 2.0666 2.0666 2.0666 2.0666 2.1488 2.1488 2.1488 2.1488 4.4181 4.4181 4.4181 4.4181 4.5440 4.5440 4.5440 4.5440 5.9083 5.9083 5.9083 5.9083 6.3252 6.3252 6.3252 6.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1487 ev ! total energy = -699.10261266 Ry Harris-Foulkes estimate = -699.10261266 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -502.91173348 Ry hartree contribution = 275.65223335 Ry xc contribution = -111.16127239 Ry ewald contribution = -360.68184014 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file LiMnO4.save init_run : 25.41s CPU 13.24s WALL ( 1 calls) electrons : 1189.99s CPU 739.90s WALL ( 1 calls) Called by init_run: wfcinit : 24.53s CPU 12.72s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 1016.85s CPU 649.18s WALL ( 22 calls) sum_band : 169.06s CPU 88.52s WALL ( 22 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 23 calls) v_h : 0.02s CPU 0.01s WALL ( 23 calls) v_xc : 0.35s CPU 0.18s WALL ( 23 calls) newd : 3.08s CPU 1.63s WALL ( 23 calls) mix_rho : 0.46s CPU 0.25s WALL ( 22 calls) Called by c_bands: init_us_2 : 6.05s CPU 3.12s WALL ( 2700 calls) cegterg : 963.51s CPU 621.29s WALL ( 1320 calls) Called by sum_band: sum_band:bec : 5.02s CPU 2.59s WALL ( 1320 calls) addusdens : 0.85s CPU 0.55s WALL ( 22 calls) Called by *egterg: h_psi : 622.13s CPU 372.32s WALL ( 5427 calls) s_psi : 53.64s CPU 31.52s WALL ( 5427 calls) g_psi : 2.17s CPU 1.27s WALL ( 4047 calls) cdiaghg : 119.52s CPU 101.66s WALL ( 5367 calls) cegterg:over : 50.84s CPU 39.00s WALL ( 4047 calls) cegterg:upda : 55.38s CPU 37.96s WALL ( 4047 calls) cegterg:last : 12.93s CPU 11.73s WALL ( 1320 calls) cdiaghg:chol : 7.06s CPU 6.15s WALL ( 5367 calls) cdiaghg:inve : 5.01s CPU 4.38s WALL ( 5367 calls) cdiaghg:para : 8.43s CPU 7.52s WALL ( 10734 calls) Called by h_psi: h_psi:vloc : 493.22s CPU 296.07s WALL ( 5427 calls) h_psi:vnl : 123.96s CPU 73.53s WALL ( 5427 calls) add_vuspsi : 63.75s CPU 37.56s WALL ( 5427 calls) General routines calbec : 89.82s CPU 51.13s WALL ( 6747 calls) fft : 0.54s CPU 0.27s WALL ( 433 calls) fftw : 551.99s CPU 324.14s WALL ( 1605896 calls) Parallel routines fft_scatter : 282.75s CPU 166.66s WALL ( 1606329 calls) PWSCF : 20m31.35s CPU 12m56.62s WALL This run was terminated on: 18:20:57 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=