Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:30:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 59 49 14 3045 2285 348 Max 60 50 15 3050 2300 352 Sum 2157 1771 511 109681 82507 12607 bravais-lattice index = 14 lattice parameter (alat) = 9.1386 a.u. unit-cell volume = 1113.1387 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 9.138584 celldm(2)= 1.000000 celldm(3)= 1.461973 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.068683 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.068683 0.997639 0.000000 ) a(3) = ( 0.000000 0.000000 1.461973 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.068845 -0.000000 ) b(2) = ( 0.000000 1.002367 -0.000000 ) b(3) = ( 0.000000 0.000000 0.684007 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 0.7309865 ) 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 ) ( 0.7309865 ) 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 0.1710018), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3420036), wk = 0.0069444 k( 4) = ( 0.0000000 0.1670612 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1670612 0.1710018), wk = 0.0277778 k( 6) = ( 0.0000000 0.1670612 -0.3420036), wk = 0.0138889 k( 7) = ( 0.0000000 0.3341223 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3341223 0.1710018), wk = 0.0277778 k( 9) = ( 0.0000000 0.3341223 -0.3420036), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5011835 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5011835 0.1710018), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5011835 -0.3420036), wk = 0.0069444 k( 13) = ( 0.1666667 0.0114742 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0114742 0.1710018), wk = 0.0277778 k( 15) = ( 0.1666667 0.0114742 -0.3420036), wk = 0.0138889 k( 16) = ( 0.1666667 0.1785354 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1785354 0.1710018), wk = 0.0277778 k( 18) = ( 0.1666667 0.1785354 -0.3420036), wk = 0.0138889 k( 19) = ( 0.1666667 0.3455965 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3455965 0.1710018), wk = 0.0277778 k( 21) = ( 0.1666667 0.3455965 -0.3420036), wk = 0.0138889 k( 22) = ( 0.1666667 -0.4897093 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.4897093 0.1710018), wk = 0.0277778 k( 24) = ( 0.1666667 -0.4897093 -0.3420036), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3226482 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3226482 0.1710018), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3226482 -0.3420036), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1555870 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1555870 0.1710018), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1555870 -0.3420036), wk = 0.0138889 k( 31) = ( 0.3333333 0.0229484 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0229484 0.1710018), wk = 0.0277778 k( 33) = ( 0.3333333 0.0229484 -0.3420036), wk = 0.0138889 k( 34) = ( 0.3333333 0.1900095 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1900095 0.1710018), wk = 0.0277778 k( 36) = ( 0.3333333 0.1900095 -0.3420036), wk = 0.0138889 k( 37) = ( 0.3333333 0.3570707 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3570707 0.1710018), wk = 0.0277778 k( 39) = ( 0.3333333 0.3570707 -0.3420036), wk = 0.0138889 k( 40) = ( 0.3333333 -0.4782351 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.4782351 0.1710018), wk = 0.0277778 k( 42) = ( 0.3333333 -0.4782351 -0.3420036), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3111740 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3111740 0.1710018), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3111740 -0.3420036), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1441128 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1441128 0.1710018), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1441128 -0.3420036), wk = 0.0138889 k( 49) = ( -0.5000000 -0.0344225 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.0344225 0.1710018), wk = 0.0138889 k( 51) = ( -0.5000000 -0.0344225 -0.3420036), wk = 0.0069444 k( 52) = ( -0.5000000 0.1326386 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1326386 0.1710018), wk = 0.0277778 k( 54) = ( -0.5000000 0.1326386 -0.3420036), wk = 0.0138889 k( 55) = ( -0.5000000 0.2996998 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.2996998 0.1710018), wk = 0.0277778 k( 57) = ( -0.5000000 0.2996998 -0.3420036), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5356061 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5356061 0.1710018), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5356061 -0.3420036), 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: 109681 G-vectors FFT dimensions: ( 54, 54, 80) Smooth grid: 82507 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 592, 62) NL pseudopotentials 0.51 Mb ( 296, 112) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3050) G-vector shells 0.01 Mb ( 1420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 592, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.21 Mb ( 112, 2, 62) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.98192, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 66.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 16.7 secs total energy = -545.95673454 Ry Harris-Foulkes estimate = -546.25564774 Ry estimated scf accuracy < 0.63686432 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 2.0 total cpu time spent up to now is 26.1 secs total energy = -546.02158683 Ry Harris-Foulkes estimate = -546.02555992 Ry estimated scf accuracy < 0.00908157 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 6.2 total cpu time spent up to now is 42.8 secs total energy = -546.02412831 Ry Harris-Foulkes estimate = -546.02571837 Ry estimated scf accuracy < 0.00274440 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-06, avg # of iterations = 2.1 total cpu time spent up to now is 53.3 secs total energy = -546.02499249 Ry Harris-Foulkes estimate = -546.02503399 Ry estimated scf accuracy < 0.00022145 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 63.6 secs total energy = -546.02505511 Ry Harris-Foulkes estimate = -546.02504741 Ry estimated scf accuracy < 0.00001013 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.5 total cpu time spent up to now is 74.2 secs total energy = -546.02505780 Ry Harris-Foulkes estimate = -546.02505759 Ry estimated scf accuracy < 0.00000037 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-10, avg # of iterations = 2.2 total cpu time spent up to now is 85.5 secs total energy = -546.02505794 Ry Harris-Foulkes estimate = -546.02505792 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 2.7 total cpu time spent up to now is 96.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10327 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7338 -22.7338 -22.7319 -22.7319 -22.5576 -22.5576 -22.5572 -22.5572 -22.5524 -22.5524 -22.5485 -22.5485 -12.8279 -12.8279 -12.8268 -12.8268 -12.7597 -12.7597 -12.7590 -12.7590 -12.4099 -12.4099 -12.4085 -12.4085 -12.2492 -12.2492 -12.2469 -12.2469 -12.2299 -12.2299 -12.2295 -12.2295 -7.0162 -7.0162 -6.2429 -6.2429 -2.2385 -2.2385 -1.3027 -1.3027 -1.2959 -1.2959 -1.1601 -1.1601 -0.9213 -0.9213 -0.7555 -0.7555 4.4062 4.4062 5.1347 5.1347 5.2296 5.2296 6.2080 6.2080 6.2818 6.2818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1710 ( 10307 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7335 -22.7335 -22.7321 -22.7321 -22.5576 -22.5576 -22.5574 -22.5574 -22.5517 -22.5517 -22.5489 -22.5489 -12.8278 -12.8278 -12.8270 -12.8270 -12.7596 -12.7596 -12.7591 -12.7591 -12.4097 -12.4097 -12.4087 -12.4087 -12.2489 -12.2489 -12.2473 -12.2473 -12.2299 -12.2299 -12.2296 -12.2296 -6.9206 -6.9206 -6.3788 -6.3788 -2.0430 -2.0430 -1.2838 -1.2838 -1.2718 -1.2718 -1.1276 -1.1276 -1.0080 -1.0080 -0.9561 -0.9561 4.7489 4.7489 5.0158 5.0158 5.2990 5.2990 5.9544 5.9544 6.4587 6.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3420 ( 10298 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7328 -22.7328 -22.7328 -22.7328 -22.5576 -22.5576 -22.5576 -22.5576 -22.5503 -22.5503 -22.5503 -22.5503 -12.8274 -12.8274 -12.8274 -12.8274 -12.7593 -12.7593 -12.7593 -12.7593 -12.4092 -12.4092 -12.4092 -12.4092 -12.2481 -12.2481 -12.2481 -12.2481 -12.2297 -12.2297 -12.2297 -12.2297 -6.6691 -6.6691 -6.6691 -6.6691 -1.5639 -1.5639 -1.5639 -1.5639 -1.2465 -1.2465 -1.2465 -1.2465 -1.0404 -1.0404 -1.0404 -1.0404 5.0696 5.0696 5.0696 5.0696 5.5470 5.5470 5.5470 5.5470 6.5610 6.5610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1671-0.0000 ( 10285 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7338 -22.7338 -22.7319 -22.7319 -22.5578 -22.5578 -22.5573 -22.5573 -22.5523 -22.5523 -22.5485 -22.5485 -12.8273 -12.8273 -12.8260 -12.8260 -12.7595 -12.7595 -12.7588 -12.7588 -12.4095 -12.4095 -12.4081 -12.4081 -12.2491 -12.2491 -12.2466 -12.2466 -12.2303 -12.2303 -12.2294 -12.2294 -6.9280 -6.9280 -6.2177 -6.2177 -2.1454 -2.1454 -1.8025 -1.8025 -1.2430 -1.2430 -1.1348 -1.1348 -0.9996 -0.9996 -0.8498 -0.8498 4.4608 4.4608 5.3556 5.3556 5.6091 5.6091 6.2386 6.2386 6.4718 6.4718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1671 0.1710 ( 10293 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7336 -22.7336 -22.7322 -22.7322 -22.5578 -22.5578 -22.5575 -22.5575 -22.5517 -22.5517 -22.5490 -22.5490 -12.8271 -12.8271 -12.8262 -12.8262 -12.7594 -12.7594 -12.7589 -12.7589 -12.4093 -12.4093 -12.4083 -12.4083 -12.2488 -12.2488 -12.2470 -12.2470 -12.2302 -12.2302 -12.2295 -12.2295 -6.8377 -6.8377 -6.3385 -6.3385 -2.0747 -2.0747 -1.6934 -1.6934 -1.3143 -1.3143 -1.1315 -1.1315 -1.0195 -1.0195 -0.9447 -0.9447 4.8076 4.8076 5.2683 5.2683 5.6812 5.6812 6.1739 6.1739 6.3052 6.3052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1671-0.3420 ( 10290 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7329 -22.7329 -22.7329 -22.7329 -22.5577 -22.5577 -22.5577 -22.5577 -22.5503 -22.5503 -22.5503 -22.5503 -12.8269 -12.8269 -12.8264 -12.8264 -12.7592 -12.7592 -12.7591 -12.7591 -12.4090 -12.4090 -12.4086 -12.4086 -12.2480 -12.2480 -12.2478 -12.2478 -12.2299 -12.2299 -12.2298 -12.2298 -6.6031 -6.6031 -6.6029 -6.6029 -1.8349 -1.8349 -1.8305 -1.8305 -1.2156 -1.2156 -1.1895 -1.1895 -1.0701 -1.0701 -1.0372 -1.0372 5.2995 5.2995 5.3030 5.3030 5.8446 5.8446 5.8463 5.8463 6.3490 6.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3341-0.0000 ( 10299 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7340 -22.7340 -22.7322 -22.7322 -22.5581 -22.5581 -22.5577 -22.5577 -22.5523 -22.5523 -22.5487 -22.5487 -12.8259 -12.8259 -12.8246 -12.8246 -12.7591 -12.7591 -12.7584 -12.7584 -12.4084 -12.4084 -12.4076 -12.4076 -12.2488 -12.2488 -12.2459 -12.2459 -12.2309 -12.2309 -12.2293 -12.2293 -6.7094 -6.7094 -6.1943 -6.1943 -2.3990 -2.3990 -1.8863 -1.8863 -1.5626 -1.5626 -1.1572 -1.1572 -1.1097 -1.1097 -0.9784 -0.9784 4.7820 4.7820 5.3835 5.3835 6.1864 6.1864 6.2518 6.2518 6.6399 6.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3341 0.1710 ( 10312 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7337 -22.7337 -22.7325 -22.7325 -22.5581 -22.5581 -22.5579 -22.5579 -22.5517 -22.5517 -22.5491 -22.5491 -12.8257 -12.8257 -12.8247 -12.8247 -12.7590 -12.7590 -12.7585 -12.7585 -12.4084 -12.4084 -12.4077 -12.4077 -12.2485 -12.2485 -12.2464 -12.2464 -12.2306 -12.2306 -12.2295 -12.2295 -6.6369 -6.6369 -6.2715 -6.2715 -2.4531 -2.4531 -2.0246 -2.0246 -1.4418 -1.4418 -1.1238 -1.1238 -1.0511 -1.0511 -0.9653 -0.9653 4.9717 4.9717 5.5308 5.5308 5.9349 5.9349 6.0798 6.0798 6.7918 6.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3341-0.3420 ( 10296 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7331 -22.7331 -22.7331 -22.7331 -22.5581 -22.5581 -22.5580 -22.5580 -22.5503 -22.5503 -22.5503 -22.5503 -12.8255 -12.8255 -12.8250 -12.8250 -12.7588 -12.7588 -12.7587 -12.7587 -12.4082 -12.4082 -12.4078 -12.4078 -12.2475 -12.2475 -12.2474 -12.2474 -12.2301 -12.2301 -12.2300 -12.2300 -6.4568 -6.4568 -6.4567 -6.4567 -2.3418 -2.3418 -2.3387 -2.3387 -1.1742 -1.1742 -1.1624 -1.1624 -1.0130 -1.0130 -0.9960 -0.9960 5.3976 5.3976 5.3997 5.3997 5.9478 5.9478 5.9523 5.9523 6.8346 6.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5012 0.0000 ( 10324 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7341 -22.7341 -22.7324 -22.7324 -22.5582 -22.5582 -22.5580 -22.5580 -22.5523 -22.5523 -22.5487 -22.5487 -12.8251 -12.8251 -12.8240 -12.8240 -12.7589 -12.7589 -12.7582 -12.7582 -12.4076 -12.4076 -12.4076 -12.4076 -12.2487 -12.2487 -12.2456 -12.2456 -12.2311 -12.2311 -12.2293 -12.2293 -6.5525 -6.5525 -6.2221 -6.2221 -2.6437 -2.6437 -1.7773 -1.7773 -1.5968 -1.5968 -1.4126 -1.4126 -1.1306 -1.1306 -0.9594 -0.9594 5.1028 5.1028 5.3426 5.3426 6.1083 6.1083 6.2212 6.2212 6.6447 6.6447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5012 0.1710 ( 10314 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7338 -22.7338 -22.7326 -22.7326 -22.5583 -22.5583 -22.5581 -22.5581 -22.5517 -22.5517 -22.5492 -22.5492 -12.8250 -12.8250 -12.8241 -12.8241 -12.7588 -12.7588 -12.7583 -12.7583 -12.4077 -12.4077 -12.4075 -12.4075 -12.2483 -12.2483 -12.2461 -12.2461 -12.2308 -12.2308 -12.2296 -12.2296 -6.4990 -6.4990 -6.2628 -6.2628 -2.6836 -2.6836 -2.2141 -2.2141 -1.2799 -1.2799 -1.2547 -1.2547 -1.0755 -1.0755 -0.9621 -0.9621 5.1641 5.1641 5.5493 5.5493 5.5614 5.5614 6.3425 6.3425 7.0086 7.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5012-0.3420 ( 10284 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7332 -22.7332 -22.7332 -22.7332 -22.5582 -22.5582 -22.5582 -22.5582 -22.5503 -22.5503 -22.5503 -22.5503 -12.8245 -12.8245 -12.8245 -12.8245 -12.7585 -12.7585 -12.7585 -12.7585 -12.4076 -12.4076 -12.4076 -12.4076 -12.2472 -12.2472 -12.2472 -12.2472 -12.2302 -12.2302 -12.2302 -12.2302 -6.3747 -6.3747 -6.3747 -6.3747 -2.5841 -2.5841 -2.5841 -2.5841 -1.1563 -1.1563 -1.1563 -1.1563 -0.9687 -0.9687 -0.9687 -0.9687 5.2669 5.2669 5.2669 5.2669 6.0787 6.0787 6.0787 6.0787 7.1424 7.1424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0115-0.0000 ( 10285 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7338 -22.7338 -22.7319 -22.7319 -22.5578 -22.5578 -22.5573 -22.5573 -22.5523 -22.5523 -22.5485 -22.5485 -12.8273 -12.8273 -12.8260 -12.8260 -12.7595 -12.7595 -12.7588 -12.7588 -12.4095 -12.4095 -12.4081 -12.4081 -12.2491 -12.2491 -12.2466 -12.2466 -12.2303 -12.2303 -12.2294 -12.2294 -6.9280 -6.9280 -6.2177 -6.2177 -2.1454 -2.1454 -1.8025 -1.8025 -1.2430 -1.2430 -1.1348 -1.1348 -0.9996 -0.9996 -0.8498 -0.8498 4.4608 4.4608 5.3556 5.3556 5.6091 5.6091 6.2386 6.2386 6.4718 6.4718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0115 0.1710 ( 10293 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7336 -22.7336 -22.7322 -22.7322 -22.5578 -22.5578 -22.5575 -22.5575 -22.5517 -22.5517 -22.5490 -22.5490 -12.8271 -12.8271 -12.8262 -12.8262 -12.7594 -12.7594 -12.7589 -12.7589 -12.4093 -12.4093 -12.4083 -12.4083 -12.2488 -12.2488 -12.2470 -12.2470 -12.2302 -12.2302 -12.2295 -12.2295 -6.8377 -6.8377 -6.3385 -6.3385 -2.0747 -2.0747 -1.6934 -1.6934 -1.3143 -1.3143 -1.1315 -1.1315 -1.0195 -1.0195 -0.9447 -0.9447 4.8076 4.8076 5.2683 5.2683 5.6812 5.6812 6.1739 6.1739 6.3052 6.3052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0115-0.3420 ( 10290 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7329 -22.7329 -22.7329 -22.7329 -22.5577 -22.5577 -22.5577 -22.5577 -22.5503 -22.5503 -22.5503 -22.5503 -12.8269 -12.8269 -12.8264 -12.8264 -12.7592 -12.7592 -12.7591 -12.7591 -12.4090 -12.4090 -12.4086 -12.4086 -12.2480 -12.2480 -12.2478 -12.2478 -12.2299 -12.2299 -12.2298 -12.2298 -6.6031 -6.6031 -6.6029 -6.6029 -1.8349 -1.8349 -1.8305 -1.8305 -1.2156 -1.2156 -1.1895 -1.1895 -1.0701 -1.0701 -1.0372 -1.0372 5.2995 5.2995 5.3030 5.3030 5.8446 5.8446 5.8463 5.8463 6.3490 6.3491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1785-0.0000 ( 10322 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7339 -22.7339 -22.7321 -22.7321 -22.5580 -22.5580 -22.5576 -22.5576 -22.5524 -22.5524 -22.5486 -22.5486 -12.8266 -12.8266 -12.8253 -12.8253 -12.7593 -12.7593 -12.7586 -12.7586 -12.4086 -12.4086 -12.4083 -12.4083 -12.2489 -12.2489 -12.2461 -12.2461 -12.2309 -12.2309 -12.2291 -12.2291 -6.8263 -6.8263 -6.2050 -6.2050 -2.0176 -2.0176 -1.9176 -1.9176 -1.5076 -1.5076 -1.1844 -1.1844 -1.0881 -1.0881 -0.9913 -0.9913 4.5292 4.5292 5.6638 5.6638 5.8353 5.8353 6.7170 6.7171 6.9768 6.9773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1785 0.1710 ( 10306 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7336 -22.7336 -22.7324 -22.7324 -22.5579 -22.5579 -22.5577 -22.5577 -22.5517 -22.5517 -22.5491 -22.5491 -12.8264 -12.8264 -12.8255 -12.8255 -12.7592 -12.7592 -12.7587 -12.7587 -12.4086 -12.4086 -12.4083 -12.4083 -12.2485 -12.2485 -12.2466 -12.2466 -12.2306 -12.2306 -12.2294 -12.2294 -6.7438 -6.7438 -6.3052 -6.3052 -2.1271 -2.1271 -1.7850 -1.7850 -1.4519 -1.4519 -1.2511 -1.2511 -1.1552 -1.1552 -0.9184 -0.9184 4.8973 4.8973 5.5792 5.5792 5.8859 5.8859 6.4414 6.4414 6.4923 6.4923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1785-0.3420 ( 10294 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7330 -22.7330 -22.7330 -22.7330 -22.5579 -22.5579 -22.5579 -22.5579 -22.5503 -22.5503 -22.5503 -22.5503 -12.8259 -12.8259 -12.8259 -12.8259 -12.7590 -12.7590 -12.7590 -12.7590 -12.4085 -12.4085 -12.4085 -12.4085 -12.2476 -12.2476 -12.2476 -12.2476 -12.2299 -12.2299 -12.2299 -12.2299 -6.5334 -6.5334 -6.5334 -6.5334 -2.0013 -2.0013 -2.0013 -2.0013 -1.3125 -1.3125 -1.3125 -1.3125 -1.0202 -1.0202 -1.0202 -1.0202 5.6836 5.6836 5.6836 5.6836 5.9316 5.9316 5.9317 5.9317 6.0913 6.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3456-0.0000 ( 10310 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7340 -22.7340 -22.7324 -22.7324 -22.5582 -22.5582 -22.5579 -22.5579 -22.5523 -22.5523 -22.5487 -22.5487 -12.8251 -12.8251 -12.8239 -12.8239 -12.7589 -12.7589 -12.7582 -12.7582 -12.4081 -12.4081 -12.4073 -12.4073 -12.2487 -12.2487 -12.2456 -12.2456 -12.2313 -12.2313 -12.2292 -12.2292 -6.6107 -6.6107 -6.1818 -6.1818 -2.3587 -2.3587 -1.7412 -1.7412 -1.6227 -1.6227 -1.4687 -1.4687 -1.2470 -1.2470 -1.1287 -1.1287 4.7171 4.7171 5.6793 5.6793 6.2859 6.2859 6.4479 6.4480 6.7773 6.7773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3456 0.1710 ( 10316 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7338 -22.7338 -22.7326 -22.7326 -22.5582 -22.5582 -22.5581 -22.5581 -22.5517 -22.5517 -22.5492 -22.5492 -12.8250 -12.8250 -12.8241 -12.8241 -12.7589 -12.7589 -12.7583 -12.7583 -12.4080 -12.4080 -12.4074 -12.4074 -12.2483 -12.2483 -12.2461 -12.2461 -12.2310 -12.2310 -12.2295 -12.2295 -6.5470 -6.5470 -6.2419 -6.2419 -2.4145 -2.4145 -2.0146 -2.0146 -1.5512 -1.5512 -1.3208 -1.3208 -1.1845 -1.1845 -1.0566 -1.0566 4.9975 4.9975 5.5783 5.5783 6.0328 6.0328 6.6298 6.6298 6.7987 6.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3456-0.3420 ( 10306 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7332 -22.7332 -22.7332 -22.7332 -22.5582 -22.5582 -22.5582 -22.5582 -22.5504 -22.5504 -22.5504 -22.5504 -12.8246 -12.8246 -12.8245 -12.8245 -12.7586 -12.7586 -12.7586 -12.7586 -12.4077 -12.4077 -12.4076 -12.4076 -12.2472 -12.2472 -12.2472 -12.2472 -12.2302 -12.2302 -12.2302 -12.2302 -6.3929 -6.3929 -6.3929 -6.3929 -2.3301 -2.3301 -2.3298 -2.3298 -1.4084 -1.4084 -1.4076 -1.4076 -1.0202 -1.0202 -1.0194 -1.0194 5.5359 5.5359 5.5374 5.5374 5.9755 5.9755 5.9808 5.9808 6.8262 6.8287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4897 0.0000 ( 10316 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7341 -22.7341 -22.7325 -22.7325 -22.5584 -22.5584 -22.5581 -22.5581 -22.5523 -22.5523 -22.5488 -22.5488 -12.8245 -12.8245 -12.8232 -12.8232 -12.7588 -12.7588 -12.7579 -12.7579 -12.4081 -12.4081 -12.4064 -12.4064 -12.2487 -12.2487 -12.2456 -12.2456 -12.2313 -12.2313 -12.2294 -12.2294 -6.4978 -6.4978 -6.1683 -6.1683 -2.5842 -2.5842 -1.7931 -1.7931 -1.6131 -1.6131 -1.4032 -1.4032 -1.3246 -1.3246 -1.1913 -1.1913 4.7798 4.7798 5.7113 5.7113 5.7851 5.7851 6.1698 6.1698 6.6236 6.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4897 0.1710 ( 10312 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7339 -22.7339 -22.7327 -22.7327 -22.5584 -22.5584 -22.5582 -22.5582 -22.5517 -22.5517 -22.5492 -22.5492 -12.8244 -12.8244 -12.8233 -12.8233 -12.7587 -12.7587 -12.7581 -12.7581 -12.4079 -12.4079 -12.4066 -12.4066 -12.2483 -12.2483 -12.2461 -12.2461 -12.2310 -12.2310 -12.2297 -12.2297 -6.4451 -6.4451 -6.2099 -6.2099 -2.6055 -2.6055 -2.1509 -2.1509 -1.4144 -1.4144 -1.3417 -1.3417 -1.2435 -1.2435 -1.1462 -1.1462 5.0071 5.0071 5.5223 5.5223 5.8702 5.8702 6.3216 6.3216 6.7915 6.7915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4897-0.3420 ( 10304 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7333 -22.7333 -22.7333 -22.7333 -22.5584 -22.5584 -22.5583 -22.5583 -22.5504 -22.5504 -22.5504 -22.5504 -12.8242 -12.8242 -12.8235 -12.8235 -12.7584 -12.7584 -12.7584 -12.7584 -12.4076 -12.4076 -12.4069 -12.4069 -12.2473 -12.2473 -12.2471 -12.2471 -12.2304 -12.2304 -12.2303 -12.2303 -6.3221 -6.3221 -6.3220 -6.3220 -2.4960 -2.4960 -2.4929 -2.4929 -1.3329 -1.3329 -1.3283 -1.3283 -1.1280 -1.1280 -1.1180 -1.1180 5.4425 5.4425 5.4449 5.4449 6.1053 6.1053 6.1090 6.1090 6.8146 6.8156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3226 0.0000 ( 10314 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7340 -22.7340 -22.7323 -22.7323 -22.5582 -22.5582 -22.5579 -22.5579 -22.5524 -22.5524 -22.5487 -22.5487 -12.8253 -12.8253 -12.8238 -12.8238 -12.7590 -12.7590 -12.7581 -12.7581 -12.4087 -12.4087 -12.4065 -12.4065 -12.2489 -12.2489 -12.2460 -12.2460 -12.2308 -12.2308 -12.2296 -12.2296 -6.6650 -6.6650 -6.1318 -6.1318 -2.3487 -2.3487 -1.8972 -1.8972 -1.5978 -1.5978 -1.3863 -1.3863 -1.2037 -1.2037 -1.0221 -1.0221 4.7402 4.7402 5.4873 5.4873 5.8568 5.8568 5.8768 5.8768 7.0232 7.0232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3226 0.1710 ( 10301 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7338 -22.7338 -22.7326 -22.7326 -22.5582 -22.5582 -22.5580 -22.5580 -22.5517 -22.5517 -22.5491 -22.5491 -12.8253 -12.8253 -12.8238 -12.8238 -12.7589 -12.7589 -12.7582 -12.7582 -12.4085 -12.4085 -12.4067 -12.4067 -12.2485 -12.2485 -12.2465 -12.2465 -12.2306 -12.2306 -12.2298 -12.2298 -6.5915 -6.5915 -6.2139 -6.2139 -2.3543 -2.3543 -1.9496 -1.9496 -1.5832 -1.5832 -1.3314 -1.3314 -1.2141 -1.2141 -1.0398 -1.0398 5.0396 5.0396 5.4901 5.4901 6.0138 6.0138 6.3309 6.3309 6.5149 6.5149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3226-0.3420 ( 10324 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7333 -22.7333 -22.7332 -22.7332 -22.5583 -22.5583 -22.5582 -22.5582 -22.5504 -22.5504 -22.5504 -22.5504 -12.8252 -12.8252 -12.8239 -12.8239 -12.7586 -12.7586 -12.7585 -12.7585 -12.4082 -12.4082 -12.4070 -12.4070 -12.2477 -12.2477 -12.2473 -12.2473 -12.2303 -12.2303 -12.2301 -12.2301 -6.4073 -6.4073 -6.4070 -6.4070 -2.2162 -2.2162 -2.2070 -2.2070 -1.4046 -1.4046 -1.3991 -1.3991 -1.1404 -1.1404 -1.1213 -1.1213 5.6413 5.6413 5.6424 5.6424 6.1475 6.1475 6.1519 6.1519 6.6704 6.6723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1556-0.0000 ( 10305 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7339 -22.7339 -22.7321 -22.7321 -22.5579 -22.5579 -22.5575 -22.5575 -22.5524 -22.5524 -22.5486 -22.5486 -12.8267 -12.8267 -12.8252 -12.8252 -12.7594 -12.7594 -12.7585 -12.7585 -12.4094 -12.4094 -12.4073 -12.4073 -12.2491 -12.2491 -12.2465 -12.2465 -12.2301 -12.2301 -12.2298 -12.2298 -6.8612 -6.8612 -6.1757 -6.1757 -2.1001 -2.1001 -1.8708 -1.8708 -1.4865 -1.4865 -1.1582 -1.1582 -1.1300 -1.1300 -0.8490 -0.8490 4.5929 4.5929 5.5829 5.5829 5.7093 5.7093 5.9724 5.9724 6.3883 6.3883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1556 0.1710 ( 10294 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7336 -22.7336 -22.7323 -22.7323 -22.5579 -22.5579 -22.5576 -22.5576 -22.5517 -22.5517 -22.5490 -22.5490 -12.8267 -12.8267 -12.8253 -12.8253 -12.7593 -12.7593 -12.7586 -12.7586 -12.4092 -12.4092 -12.4075 -12.4075 -12.2488 -12.2488 -12.2469 -12.2469 -12.2301 -12.2301 -12.2298 -12.2298 -6.7734 -6.7734 -6.2913 -6.2913 -1.9946 -1.9946 -1.8108 -1.8108 -1.4707 -1.4707 -1.2592 -1.2592 -1.1475 -1.1475 -0.9355 -0.9355 4.9690 4.9690 5.4052 5.4052 5.8485 5.8485 6.3472 6.3472 6.6106 6.6106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1556-0.3420 ( 10324 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7331 -22.7331 -22.7330 -22.7330 -22.5580 -22.5580 -22.5578 -22.5578 -22.5504 -22.5504 -22.5503 -22.5503 -12.8266 -12.8266 -12.8253 -12.8253 -12.7590 -12.7590 -12.7589 -12.7589 -12.4089 -12.4089 -12.4079 -12.4079 -12.2480 -12.2480 -12.2477 -12.2477 -12.2300 -12.2300 -12.2299 -12.2299 -6.5460 -6.5460 -6.5458 -6.5458 -1.7681 -1.7681 -1.7498 -1.7498 -1.5104 -1.5104 -1.5097 -1.5097 -1.0619 -1.0619 -1.0380 -1.0380 5.6026 5.6026 5.6045 5.6045 5.9140 5.9140 5.9166 5.9166 6.6190 6.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0229-0.0000 ( 10299 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7340 -22.7340 -22.7322 -22.7322 -22.5581 -22.5581 -22.5577 -22.5577 -22.5523 -22.5523 -22.5487 -22.5487 -12.8259 -12.8259 -12.8246 -12.8246 -12.7591 -12.7591 -12.7584 -12.7584 -12.4084 -12.4084 -12.4076 -12.4076 -12.2488 -12.2488 -12.2459 -12.2459 -12.2309 -12.2309 -12.2293 -12.2293 -6.7094 -6.7094 -6.1943 -6.1943 -2.3990 -2.3990 -1.8863 -1.8863 -1.5626 -1.5626 -1.1572 -1.1572 -1.1097 -1.1097 -0.9784 -0.9784 4.7820 4.7820 5.3835 5.3835 6.1864 6.1864 6.2518 6.2518 6.6399 6.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0229 0.1710 ( 10312 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7337 -22.7337 -22.7325 -22.7325 -22.5581 -22.5581 -22.5579 -22.5579 -22.5517 -22.5517 -22.5491 -22.5491 -12.8257 -12.8257 -12.8247 -12.8247 -12.7590 -12.7590 -12.7585 -12.7585 -12.4084 -12.4084 -12.4077 -12.4077 -12.2485 -12.2485 -12.2464 -12.2464 -12.2306 -12.2306 -12.2295 -12.2295 -6.6369 -6.6369 -6.2715 -6.2715 -2.4531 -2.4531 -2.0246 -2.0246 -1.4418 -1.4418 -1.1238 -1.1238 -1.0511 -1.0511 -0.9653 -0.9653 4.9717 4.9717 5.5308 5.5308 5.9349 5.9349 6.0798 6.0798 6.7918 6.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0229-0.3420 ( 10296 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7331 -22.7331 -22.7331 -22.7331 -22.5581 -22.5581 -22.5580 -22.5580 -22.5503 -22.5503 -22.5503 -22.5503 -12.8255 -12.8255 -12.8250 -12.8250 -12.7588 -12.7588 -12.7587 -12.7587 -12.4082 -12.4082 -12.4078 -12.4078 -12.2475 -12.2475 -12.2474 -12.2474 -12.2301 -12.2301 -12.2300 -12.2300 -6.4568 -6.4568 -6.4567 -6.4567 -2.3418 -2.3418 -2.3387 -2.3387 -1.1742 -1.1742 -1.1624 -1.1624 -1.0130 -1.0130 -0.9960 -0.9960 5.3976 5.3976 5.3997 5.3997 5.9478 5.9478 5.9523 5.9523 6.8350 6.8356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1900-0.0000 ( 10310 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7340 -22.7340 -22.7324 -22.7324 -22.5582 -22.5582 -22.5579 -22.5579 -22.5523 -22.5523 -22.5487 -22.5487 -12.8251 -12.8251 -12.8239 -12.8239 -12.7589 -12.7589 -12.7582 -12.7582 -12.4081 -12.4081 -12.4073 -12.4073 -12.2487 -12.2487 -12.2456 -12.2456 -12.2313 -12.2313 -12.2292 -12.2292 -6.6107 -6.6107 -6.1818 -6.1818 -2.3587 -2.3587 -1.7412 -1.7412 -1.6227 -1.6227 -1.4687 -1.4687 -1.2470 -1.2470 -1.1287 -1.1287 4.7171 4.7171 5.6793 5.6793 6.2859 6.2859 6.4479 6.4480 6.7773 6.7773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1900 0.1710 ( 10316 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7338 -22.7338 -22.7326 -22.7326 -22.5582 -22.5582 -22.5581 -22.5581 -22.5517 -22.5517 -22.5492 -22.5492 -12.8250 -12.8250 -12.8241 -12.8241 -12.7589 -12.7589 -12.7583 -12.7583 -12.4080 -12.4080 -12.4074 -12.4074 -12.2483 -12.2483 -12.2461 -12.2461 -12.2310 -12.2310 -12.2295 -12.2295 -6.5470 -6.5470 -6.2419 -6.2419 -2.4145 -2.4145 -2.0146 -2.0146 -1.5512 -1.5512 -1.3208 -1.3208 -1.1845 -1.1845 -1.0566 -1.0566 4.9975 4.9975 5.5783 5.5783 6.0328 6.0328 6.6298 6.6298 6.7987 6.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1900-0.3420 ( 10306 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7332 -22.7332 -22.7332 -22.7332 -22.5582 -22.5582 -22.5582 -22.5582 -22.5504 -22.5504 -22.5504 -22.5504 -12.8246 -12.8246 -12.8245 -12.8245 -12.7586 -12.7586 -12.7586 -12.7586 -12.4077 -12.4077 -12.4076 -12.4076 -12.2472 -12.2472 -12.2472 -12.2472 -12.2302 -12.2302 -12.2302 -12.2302 -6.3929 -6.3929 -6.3929 -6.3929 -2.3301 -2.3301 -2.3298 -2.3298 -1.4084 -1.4084 -1.4076 -1.4076 -1.0202 -1.0202 -1.0194 -1.0194 5.5359 5.5359 5.5374 5.5374 5.9755 5.9755 5.9808 5.9808 6.8255 6.8277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3571-0.0000 ( 10314 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7342 -22.7342 -22.7326 -22.7326 -22.5584 -22.5584 -22.5583 -22.5583 -22.5523 -22.5523 -22.5489 -22.5489 -12.8237 -12.8237 -12.8226 -12.8226 -12.7587 -12.7587 -12.7578 -12.7578 -12.4079 -12.4079 -12.4059 -12.4059 -12.2486 -12.2486 -12.2454 -12.2454 -12.2318 -12.2318 -12.2294 -12.2294 -6.4344 -6.4344 -6.1226 -6.1226 -2.3104 -2.3104 -2.0246 -2.0246 -1.6422 -1.6422 -1.5260 -1.5260 -1.4496 -1.4496 -1.3481 -1.3481 4.4080 4.4080 5.5727 5.5727 5.6099 5.6099 6.1910 6.1910 7.0547 7.0547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3571 0.1710 ( 10306 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7339 -22.7339 -22.7328 -22.7328 -22.5585 -22.5585 -22.5583 -22.5583 -22.5517 -22.5517 -22.5493 -22.5493 -12.8235 -12.8235 -12.8228 -12.8228 -12.7586 -12.7586 -12.7579 -12.7579 -12.4076 -12.4076 -12.4062 -12.4062 -12.2482 -12.2482 -12.2459 -12.2459 -12.2314 -12.2314 -12.2297 -12.2297 -6.3844 -6.3844 -6.1621 -6.1621 -2.3463 -2.3463 -1.9848 -1.9848 -1.9427 -1.9427 -1.5455 -1.5455 -1.2906 -1.2906 -1.2268 -1.2268 4.7231 4.7231 5.4022 5.4022 6.2768 6.2768 6.4030 6.4030 6.5664 6.5664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3571-0.3420 ( 10306 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7334 -22.7334 -22.7334 -22.7334 -22.5585 -22.5585 -22.5585 -22.5585 -22.5504 -22.5504 -22.5504 -22.5504 -12.8231 -12.8231 -12.8231 -12.8231 -12.7583 -12.7583 -12.7583 -12.7583 -12.4069 -12.4069 -12.4069 -12.4069 -12.2471 -12.2471 -12.2471 -12.2471 -12.2305 -12.2305 -12.2305 -12.2305 -6.2681 -6.2681 -6.2681 -6.2681 -2.2708 -2.2708 -2.2708 -2.2708 -1.7569 -1.7569 -1.7569 -1.7569 -1.1589 -1.1589 -1.1589 -1.1589 5.4813 5.4813 5.4813 5.4813 6.0570 6.0570 6.0570 6.0570 6.8003 6.8003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4782 0.0000 ( 10345 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7343 -22.7343 -22.7327 -22.7327 -22.5586 -22.5586 -22.5584 -22.5584 -22.5524 -22.5524 -22.5489 -22.5489 -12.8230 -12.8230 -12.8220 -12.8220 -12.7587 -12.7587 -12.7575 -12.7575 -12.4079 -12.4079 -12.4051 -12.4051 -12.2487 -12.2487 -12.2455 -12.2455 -12.2318 -12.2318 -12.2296 -12.2296 -6.3777 -6.3777 -6.0522 -6.0522 -2.4582 -2.4582 -1.9983 -1.9983 -1.7974 -1.7974 -1.6189 -1.6189 -1.5249 -1.5249 -1.1792 -1.1792 4.3103 4.3103 5.0440 5.0440 5.1977 5.1977 6.0840 6.0840 7.0770 7.0770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4782 0.1710 ( 10322 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7340 -22.7340 -22.7329 -22.7329 -22.5586 -22.5586 -22.5585 -22.5585 -22.5517 -22.5517 -22.5493 -22.5493 -12.8229 -12.8229 -12.8220 -12.8220 -12.7585 -12.7585 -12.7577 -12.7577 -12.4075 -12.4075 -12.4055 -12.4055 -12.2482 -12.2482 -12.2460 -12.2460 -12.2315 -12.2315 -12.2299 -12.2299 -6.3271 -6.3271 -6.0954 -6.0954 -2.4218 -2.4218 -2.0433 -2.0433 -1.8610 -1.8610 -1.6587 -1.6587 -1.4712 -1.4712 -1.2134 -1.2134 4.6882 4.6882 5.0471 5.0471 5.8400 5.8400 6.3160 6.3160 6.9533 6.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4782-0.3420 ( 10314 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7335 -22.7335 -22.7334 -22.7334 -22.5587 -22.5587 -22.5586 -22.5586 -22.5504 -22.5504 -22.5504 -22.5504 -12.8229 -12.8229 -12.8221 -12.8221 -12.7581 -12.7581 -12.7581 -12.7581 -12.4069 -12.4069 -12.4062 -12.4062 -12.2472 -12.2472 -12.2470 -12.2470 -12.2307 -12.2307 -12.2306 -12.2306 -6.2078 -6.2078 -6.2076 -6.2076 -2.2751 -2.2751 -2.2657 -2.2657 -1.7786 -1.7786 -1.7686 -1.7686 -1.3376 -1.3376 -1.3363 -1.3363 5.4776 5.4776 5.4807 5.4807 5.9652 5.9652 5.9662 5.9662 6.9489 6.9511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3112-0.0000 ( 10340 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7342 -22.7342 -22.7326 -22.7326 -22.5585 -22.5585 -22.5582 -22.5582 -22.5524 -22.5524 -22.5488 -22.5488 -12.8239 -12.8239 -12.8224 -12.8224 -12.7588 -12.7588 -12.7577 -12.7577 -12.4083 -12.4083 -12.4054 -12.4054 -12.2488 -12.2488 -12.2458 -12.2458 -12.2313 -12.2313 -12.2297 -12.2297 -6.5118 -6.5118 -6.0481 -6.0481 -2.3666 -2.3666 -1.8042 -1.8042 -1.7855 -1.7855 -1.7111 -1.7111 -1.4955 -1.4955 -1.0260 -1.0260 4.4936 4.4936 5.0118 5.0118 5.3218 5.3218 6.4864 6.4864 6.6867 6.6867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3112 0.1710 ( 10324 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7340 -22.7340 -22.7328 -22.7328 -22.5585 -22.5585 -22.5583 -22.5583 -22.5518 -22.5518 -22.5493 -22.5493 -12.8239 -12.8239 -12.8224 -12.8224 -12.7587 -12.7587 -12.7579 -12.7579 -12.4080 -12.4080 -12.4057 -12.4057 -12.2484 -12.2484 -12.2463 -12.2463 -12.2311 -12.2311 -12.2299 -12.2299 -6.4462 -6.4462 -6.1177 -6.1177 -2.2810 -2.2810 -1.8932 -1.8932 -1.8199 -1.8199 -1.7357 -1.7357 -1.4073 -1.4073 -1.1333 -1.1333 4.9327 4.9327 5.0753 5.0753 5.8425 5.8425 6.5890 6.5890 6.6164 6.6164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3112-0.3420 ( 10308 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7334 -22.7334 -22.7333 -22.7333 -22.5585 -22.5585 -22.5584 -22.5584 -22.5504 -22.5504 -22.5504 -22.5504 -12.8239 -12.8239 -12.8224 -12.8224 -12.7583 -12.7583 -12.7582 -12.7582 -12.4075 -12.4075 -12.4062 -12.4062 -12.2475 -12.2475 -12.2472 -12.2472 -12.2306 -12.2306 -12.2304 -12.2304 -6.2842 -6.2842 -6.2839 -6.2839 -2.0811 -2.0811 -2.0423 -2.0423 -1.8510 -1.8510 -1.8137 -1.8137 -1.2830 -1.2830 -1.2775 -1.2775 5.6488 5.6488 5.6537 5.6537 6.0756 6.0756 6.0802 6.0802 6.7058 6.7064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1441-0.0000 ( 10314 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7340 -22.7340 -22.7323 -22.7323 -22.5582 -22.5582 -22.5579 -22.5579 -22.5524 -22.5524 -22.5487 -22.5487 -12.8253 -12.8253 -12.8238 -12.8238 -12.7590 -12.7590 -12.7581 -12.7581 -12.4087 -12.4087 -12.4065 -12.4065 -12.2489 -12.2489 -12.2460 -12.2460 -12.2308 -12.2308 -12.2296 -12.2296 -6.6650 -6.6650 -6.1318 -6.1318 -2.3487 -2.3487 -1.8972 -1.8972 -1.5978 -1.5978 -1.3863 -1.3863 -1.2037 -1.2037 -1.0221 -1.0221 4.7402 4.7402 5.4873 5.4873 5.8568 5.8568 5.8768 5.8768 7.0232 7.0232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1441 0.1710 ( 10301 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7338 -22.7338 -22.7326 -22.7326 -22.5582 -22.5582 -22.5580 -22.5580 -22.5517 -22.5517 -22.5491 -22.5491 -12.8253 -12.8253 -12.8238 -12.8238 -12.7589 -12.7589 -12.7582 -12.7582 -12.4085 -12.4085 -12.4067 -12.4067 -12.2485 -12.2485 -12.2465 -12.2465 -12.2306 -12.2306 -12.2298 -12.2298 -6.5915 -6.5915 -6.2139 -6.2139 -2.3543 -2.3543 -1.9496 -1.9496 -1.5832 -1.5832 -1.3314 -1.3314 -1.2141 -1.2141 -1.0398 -1.0398 5.0396 5.0396 5.4901 5.4901 6.0138 6.0138 6.3309 6.3309 6.5149 6.5149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1441-0.3420 ( 10324 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7333 -22.7333 -22.7332 -22.7332 -22.5583 -22.5583 -22.5582 -22.5582 -22.5504 -22.5504 -22.5504 -22.5504 -12.8252 -12.8252 -12.8239 -12.8239 -12.7586 -12.7586 -12.7585 -12.7585 -12.4082 -12.4082 -12.4070 -12.4070 -12.2477 -12.2477 -12.2473 -12.2473 -12.2303 -12.2303 -12.2301 -12.2301 -6.4073 -6.4073 -6.4070 -6.4070 -2.2162 -2.2162 -2.2070 -2.2070 -1.4046 -1.4046 -1.3991 -1.3991 -1.1404 -1.1404 -1.1213 -1.1213 5.6413 5.6413 5.6424 5.6424 6.1475 6.1475 6.1519 6.1519 6.6695 6.6702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0344 0.0000 ( 10324 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7341 -22.7341 -22.7324 -22.7324 -22.5582 -22.5582 -22.5580 -22.5580 -22.5523 -22.5523 -22.5487 -22.5487 -12.8251 -12.8251 -12.8240 -12.8240 -12.7589 -12.7589 -12.7582 -12.7582 -12.4076 -12.4076 -12.4076 -12.4076 -12.2487 -12.2487 -12.2456 -12.2456 -12.2311 -12.2311 -12.2293 -12.2293 -6.5525 -6.5525 -6.2221 -6.2221 -2.6437 -2.6437 -1.7773 -1.7773 -1.5968 -1.5968 -1.4126 -1.4126 -1.1306 -1.1306 -0.9594 -0.9594 5.1028 5.1028 5.3426 5.3426 6.1083 6.1083 6.2212 6.2212 6.6447 6.6447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0344 0.1710 ( 10314 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7338 -22.7338 -22.7326 -22.7326 -22.5583 -22.5583 -22.5581 -22.5581 -22.5517 -22.5517 -22.5492 -22.5492 -12.8250 -12.8250 -12.8241 -12.8241 -12.7588 -12.7588 -12.7583 -12.7583 -12.4077 -12.4077 -12.4075 -12.4075 -12.2483 -12.2483 -12.2461 -12.2461 -12.2308 -12.2308 -12.2296 -12.2296 -6.4990 -6.4990 -6.2628 -6.2628 -2.6836 -2.6836 -2.2141 -2.2141 -1.2799 -1.2799 -1.2547 -1.2547 -1.0755 -1.0755 -0.9621 -0.9621 5.1641 5.1641 5.5493 5.5493 5.5614 5.5614 6.3425 6.3425 7.0086 7.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0344-0.3420 ( 10284 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7332 -22.7332 -22.7332 -22.7332 -22.5582 -22.5582 -22.5582 -22.5582 -22.5503 -22.5503 -22.5503 -22.5503 -12.8245 -12.8245 -12.8245 -12.8245 -12.7585 -12.7585 -12.7585 -12.7585 -12.4076 -12.4076 -12.4076 -12.4076 -12.2472 -12.2472 -12.2472 -12.2472 -12.2302 -12.2302 -12.2302 -12.2302 -6.3747 -6.3747 -6.3747 -6.3747 -2.5841 -2.5841 -2.5841 -2.5841 -1.1563 -1.1563 -1.1563 -1.1563 -0.9687 -0.9687 -0.9687 -0.9687 5.2669 5.2669 5.2669 5.2669 6.0787 6.0787 6.0787 6.0787 7.1424 7.1424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1326 0.0000 ( 10316 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7341 -22.7341 -22.7325 -22.7325 -22.5584 -22.5584 -22.5581 -22.5581 -22.5523 -22.5523 -22.5488 -22.5488 -12.8245 -12.8245 -12.8232 -12.8232 -12.7588 -12.7588 -12.7579 -12.7579 -12.4081 -12.4081 -12.4064 -12.4064 -12.2487 -12.2487 -12.2456 -12.2456 -12.2313 -12.2313 -12.2294 -12.2294 -6.4978 -6.4978 -6.1683 -6.1683 -2.5842 -2.5842 -1.7931 -1.7931 -1.6131 -1.6131 -1.4032 -1.4032 -1.3246 -1.3246 -1.1913 -1.1913 4.7798 4.7798 5.7113 5.7113 5.7851 5.7851 6.1698 6.1698 6.6237 6.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1326 0.1710 ( 10312 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7339 -22.7339 -22.7327 -22.7327 -22.5584 -22.5584 -22.5582 -22.5582 -22.5517 -22.5517 -22.5492 -22.5492 -12.8244 -12.8244 -12.8233 -12.8233 -12.7587 -12.7587 -12.7581 -12.7581 -12.4079 -12.4079 -12.4066 -12.4066 -12.2483 -12.2483 -12.2461 -12.2461 -12.2310 -12.2310 -12.2297 -12.2297 -6.4451 -6.4451 -6.2099 -6.2099 -2.6055 -2.6055 -2.1509 -2.1509 -1.4144 -1.4144 -1.3417 -1.3417 -1.2435 -1.2435 -1.1462 -1.1462 5.0071 5.0071 5.5223 5.5223 5.8702 5.8702 6.3216 6.3216 6.7915 6.7915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1326-0.3420 ( 10304 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7333 -22.7333 -22.7333 -22.7333 -22.5584 -22.5584 -22.5583 -22.5583 -22.5504 -22.5504 -22.5504 -22.5504 -12.8242 -12.8242 -12.8235 -12.8235 -12.7584 -12.7584 -12.7584 -12.7584 -12.4076 -12.4076 -12.4069 -12.4069 -12.2473 -12.2473 -12.2471 -12.2471 -12.2304 -12.2304 -12.2303 -12.2303 -6.3221 -6.3221 -6.3220 -6.3220 -2.4960 -2.4960 -2.4929 -2.4929 -1.3329 -1.3329 -1.3283 -1.3283 -1.1280 -1.1280 -1.1180 -1.1180 5.4425 5.4425 5.4449 5.4449 6.1053 6.1053 6.1090 6.1090 6.8139 6.8147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2997 0.0000 ( 10345 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7343 -22.7343 -22.7327 -22.7327 -22.5586 -22.5586 -22.5584 -22.5584 -22.5524 -22.5524 -22.5489 -22.5489 -12.8230 -12.8230 -12.8220 -12.8220 -12.7587 -12.7587 -12.7575 -12.7575 -12.4079 -12.4079 -12.4051 -12.4051 -12.2487 -12.2487 -12.2455 -12.2455 -12.2318 -12.2318 -12.2296 -12.2296 -6.3777 -6.3777 -6.0522 -6.0522 -2.4582 -2.4582 -1.9983 -1.9983 -1.7974 -1.7974 -1.6189 -1.6189 -1.5249 -1.5249 -1.1792 -1.1792 4.3103 4.3103 5.0440 5.0440 5.1977 5.1977 6.0840 6.0840 7.0770 7.0770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2997 0.1710 ( 10322 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7340 -22.7340 -22.7329 -22.7329 -22.5586 -22.5586 -22.5585 -22.5585 -22.5517 -22.5517 -22.5493 -22.5493 -12.8229 -12.8229 -12.8220 -12.8220 -12.7585 -12.7585 -12.7577 -12.7577 -12.4075 -12.4075 -12.4055 -12.4055 -12.2482 -12.2482 -12.2460 -12.2460 -12.2315 -12.2315 -12.2299 -12.2299 -6.3271 -6.3271 -6.0954 -6.0954 -2.4218 -2.4218 -2.0433 -2.0433 -1.8610 -1.8610 -1.6587 -1.6587 -1.4712 -1.4712 -1.2134 -1.2134 4.6882 4.6882 5.0471 5.0471 5.8400 5.8400 6.3160 6.3160 6.9533 6.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2997-0.3420 ( 10314 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7335 -22.7335 -22.7334 -22.7334 -22.5587 -22.5587 -22.5586 -22.5586 -22.5504 -22.5504 -22.5504 -22.5504 -12.8229 -12.8229 -12.8221 -12.8221 -12.7581 -12.7581 -12.7581 -12.7581 -12.4069 -12.4069 -12.4062 -12.4062 -12.2472 -12.2472 -12.2470 -12.2470 -12.2307 -12.2307 -12.2306 -12.2306 -6.2078 -6.2078 -6.2076 -6.2076 -2.2751 -2.2751 -2.2657 -2.2657 -1.7786 -1.7786 -1.7686 -1.7686 -1.3376 -1.3376 -1.3363 -1.3363 5.4776 5.4776 5.4807 5.4807 5.9652 5.9652 5.9662 5.9662 6.9488 6.9496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5356 0.0000 ( 10374 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7344 -22.7344 -22.7328 -22.7328 -22.5588 -22.5588 -22.5586 -22.5586 -22.5525 -22.5525 -22.5490 -22.5490 -12.8218 -12.8218 -12.8217 -12.8217 -12.7586 -12.7586 -12.7573 -12.7573 -12.4077 -12.4077 -12.4046 -12.4046 -12.2487 -12.2487 -12.2455 -12.2455 -12.2320 -12.2320 -12.2296 -12.2296 -6.3111 -6.3111 -5.9892 -5.9892 -2.3798 -2.3798 -2.2398 -2.2398 -1.9254 -1.9254 -1.6323 -1.6323 -1.5865 -1.5865 -1.1091 -1.1091 4.1645 4.1645 4.7756 4.7756 4.8011 4.8011 5.8181 5.8181 7.7928 7.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5356 0.1710 ( 10338 PWs) bands (ev): -50.6988 -50.6988 -50.6987 -50.6987 -22.7341 -22.7341 -22.7330 -22.7330 -22.5588 -22.5588 -22.5586 -22.5586 -22.5518 -22.5518 -22.5494 -22.5494 -12.8218 -12.8218 -12.8217 -12.8217 -12.7584 -12.7584 -12.7575 -12.7575 -12.4072 -12.4072 -12.4051 -12.4051 -12.2482 -12.2482 -12.2460 -12.2460 -12.2317 -12.2317 -12.2300 -12.2300 -6.2619 -6.2619 -6.0332 -6.0332 -2.3058 -2.3058 -2.1609 -2.1609 -1.9857 -1.9857 -1.7196 -1.7196 -1.5928 -1.5928 -1.2575 -1.2575 4.6059 4.6059 4.8176 4.8176 5.4932 5.4932 6.1353 6.1353 7.3588 7.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5356-0.3420 ( 10292 PWs) bands (ev): -50.6987 -50.6987 -50.6987 -50.6987 -22.7335 -22.7335 -22.7335 -22.7335 -22.5587 -22.5587 -22.5587 -22.5587 -22.5504 -22.5504 -22.5504 -22.5504 -12.8218 -12.8218 -12.8218 -12.8218 -12.7580 -12.7580 -12.7580 -12.7580 -12.4062 -12.4062 -12.4062 -12.4062 -12.2471 -12.2471 -12.2471 -12.2471 -12.2308 -12.2308 -12.2308 -12.2308 -6.1450 -6.1450 -6.1450 -6.1450 -2.1377 -2.1377 -2.1377 -2.1377 -1.9474 -1.9474 -1.9474 -1.9474 -1.4984 -1.4984 -1.4984 -1.4984 5.3069 5.3069 5.3069 5.3069 6.2708 6.2708 6.2708 6.2709 6.8870 6.8871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.5018 ev ! total energy = -546.02505795 Ry Harris-Foulkes estimate = -546.02505795 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -461.53617376 Ry hartree contribution = 257.30511259 Ry xc contribution = -122.45499022 Ry ewald contribution = -219.33900657 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaGaH4.save init_run : 3.52s CPU 3.72s WALL ( 1 calls) electrons : 90.31s CPU 91.54s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 3.35s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 78.34s CPU 79.40s WALL ( 8 calls) sum_band : 11.38s CPU 11.49s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.05s WALL ( 9 calls) newd : 0.52s CPU 0.55s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.40s WALL ( 1020 calls) cegterg : 74.92s CPU 75.70s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.23s WALL ( 480 calls) addusdens : 0.40s CPU 0.40s WALL ( 8 calls) Called by *egterg: h_psi : 48.64s CPU 49.40s WALL ( 1975 calls) s_psi : 2.46s CPU 2.53s WALL ( 1975 calls) g_psi : 0.16s CPU 0.18s WALL ( 1435 calls) cdiaghg : 13.95s CPU 14.14s WALL ( 1915 calls) cegterg:over : 3.90s CPU 3.90s WALL ( 1435 calls) cegterg:upda : 3.34s CPU 3.27s WALL ( 1435 calls) cegterg:last : 1.16s CPU 1.15s WALL ( 480 calls) cdiaghg:chol : 0.88s CPU 0.83s WALL ( 1915 calls) cdiaghg:inve : 0.53s CPU 0.52s WALL ( 1915 calls) cdiaghg:para : 0.85s CPU 0.88s WALL ( 3830 calls) Called by h_psi: h_psi:vloc : 43.00s CPU 43.59s WALL ( 1975 calls) h_psi:vnl : 5.31s CPU 5.44s WALL ( 1975 calls) add_vuspsi : 2.46s CPU 2.49s WALL ( 1975 calls) General routines calbec : 3.82s CPU 3.94s WALL ( 2455 calls) fft : 0.08s CPU 0.10s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 47.38s CPU 48.10s WALL ( 394680 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 19.25s CPU 19.42s WALL ( 395011 calls) PWSCF : 1m40.87s CPU 1m45.13s WALL This run was terminated on: 18:32:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=