Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:38 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 40 23 6 1450 629 100 Max 41 24 7 1455 654 107 Sum 1457 845 249 52271 23093 3751 bravais-lattice index = 14 lattice parameter (alat) = 7.4972 a.u. unit-cell volume = 530.2764 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 47.0000 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)= 7.497164 celldm(2)= 1.000000 celldm(3)= 1.258378 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.258378 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.794674 ) 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 55 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1589347), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3178695), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1589347), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.3178695), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1589347), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.3178695), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1589347), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3178695), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.1666667 0.1589347), wk = 0.0222222 k( 15) = ( 0.1666667 0.1666667 0.3178695), wk = 0.0222222 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0222222 k( 17) = ( 0.1666667 0.3333333 0.1589347), wk = 0.0222222 k( 18) = ( 0.1666667 0.3333333 0.3178695), wk = 0.0222222 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1589347), wk = 0.0222222 k( 21) = ( 0.1666667 -0.5000000 0.3178695), wk = 0.0222222 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 23) = ( 0.3333333 0.3333333 0.1589347), wk = 0.0222222 k( 24) = ( 0.3333333 0.3333333 0.3178695), wk = 0.0222222 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1589347), wk = 0.0222222 k( 27) = ( 0.3333333 -0.5000000 0.3178695), wk = 0.0222222 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1589347), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3178695), wk = 0.0111111 k( 31) = ( 0.0000000 -0.1666667 0.1589347), wk = 0.0222222 k( 32) = ( 0.0000000 -0.1666667 0.3178695), wk = 0.0222222 k( 33) = ( 0.0000000 -0.3333333 0.1589347), wk = 0.0222222 k( 34) = ( 0.0000000 -0.3333333 0.3178695), wk = 0.0222222 k( 35) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 36) = ( 0.1666667 -0.1666667 0.1589347), wk = 0.0111111 k( 37) = ( -0.1666667 0.1666667 0.1589347), wk = 0.0111111 k( 38) = ( 0.1666667 -0.1666667 0.3178695), wk = 0.0111111 k( 39) = ( -0.1666667 0.1666667 0.3178695), wk = 0.0111111 k( 40) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0222222 k( 41) = ( -0.1666667 -0.3333333 0.1589347), wk = 0.0222222 k( 42) = ( 0.3333333 -0.1666667 0.1589347), wk = 0.0222222 k( 43) = ( -0.3333333 0.1666667 0.1589347), wk = 0.0222222 k( 44) = ( -0.1666667 -0.3333333 0.3178695), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1666667 0.3178695), wk = 0.0222222 k( 46) = ( -0.3333333 0.1666667 0.3178695), wk = 0.0222222 k( 47) = ( -0.1666667 0.5000000 0.1589347), wk = 0.0222222 k( 48) = ( -0.1666667 0.5000000 0.3178695), wk = 0.0222222 k( 49) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 50) = ( 0.3333333 -0.3333333 0.1589347), wk = 0.0111111 k( 51) = ( -0.3333333 0.3333333 0.1589347), wk = 0.0111111 k( 52) = ( 0.3333333 -0.3333333 0.3178695), wk = 0.0111111 k( 53) = ( -0.3333333 0.3333333 0.3178695), wk = 0.0111111 k( 54) = ( -0.3333333 0.5000000 0.1589347), wk = 0.0222222 k( 55) = ( -0.3333333 0.5000000 0.3178695), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0222222 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 k( 31) = ( 0.0000000 -0.1666667 0.2000000), wk = 0.0222222 k( 32) = ( 0.0000000 -0.1666667 0.4000000), wk = 0.0222222 k( 33) = ( 0.0000000 -0.3333333 0.2000000), wk = 0.0222222 k( 34) = ( 0.0000000 -0.3333333 0.4000000), wk = 0.0222222 k( 35) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 36) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0111111 k( 37) = ( -0.1666667 0.1666667 0.2000000), wk = 0.0111111 k( 38) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0111111 k( 39) = ( -0.1666667 0.1666667 0.4000000), wk = 0.0111111 k( 40) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0222222 k( 41) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 43) = ( -0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 44) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 46) = ( -0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 47) = ( -0.1666667 0.5000000 0.2000000), wk = 0.0222222 k( 48) = ( -0.1666667 0.5000000 0.4000000), wk = 0.0222222 k( 49) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 50) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 51) = ( -0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 52) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0111111 k( 53) = ( -0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 54) = ( -0.3333333 0.5000000 0.2000000), wk = 0.0222222 k( 55) = ( -0.3333333 0.5000000 0.4000000), wk = 0.0222222 Dense grid: 52271 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 23093 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 170, 48) NL pseudopotentials 0.12 Mb ( 85, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1452) G-vector shells 0.01 Mb ( 684) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 170, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.14 Mb ( 96, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 39.99794, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 26.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 6.6 secs total energy = -333.92809562 Ry Harris-Foulkes estimate = -335.15735065 Ry estimated scf accuracy < 1.54034065 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 4.0 total cpu time spent up to now is 11.9 secs total energy = -333.25146263 Ry Harris-Foulkes estimate = -336.21937076 Ry estimated scf accuracy < 9.03513199 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 3.8 total cpu time spent up to now is 16.8 secs total energy = -334.83879263 Ry Harris-Foulkes estimate = -334.86975584 Ry estimated scf accuracy < 0.12561042 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 1.9 total cpu time spent up to now is 20.1 secs total energy = -334.83022502 Ry Harris-Foulkes estimate = -334.84647927 Ry estimated scf accuracy < 0.03769708 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24.3 secs total energy = -334.84086490 Ry Harris-Foulkes estimate = -334.84107309 Ry estimated scf accuracy < 0.00382089 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-06, avg # of iterations = 2.5 total cpu time spent up to now is 28.0 secs total energy = -334.83989706 Ry Harris-Foulkes estimate = -334.84118704 Ry estimated scf accuracy < 0.00366660 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-06, avg # of iterations = 2.0 total cpu time spent up to now is 31.3 secs total energy = -334.84023931 Ry Harris-Foulkes estimate = -334.84029952 Ry estimated scf accuracy < 0.00015633 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 3.9 total cpu time spent up to now is 36.1 secs total energy = -334.84029663 Ry Harris-Foulkes estimate = -334.84030036 Ry estimated scf accuracy < 0.00000869 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 3.1 total cpu time spent up to now is 40.2 secs total energy = -334.84029876 Ry Harris-Foulkes estimate = -334.84029883 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 3.9 total cpu time spent up to now is 45.9 secs total energy = -334.84029898 Ry Harris-Foulkes estimate = -334.84029911 Ry estimated scf accuracy < 0.00000049 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 1.0 total cpu time spent up to now is 48.9 secs total energy = -334.84029896 Ry Harris-Foulkes estimate = -334.84029900 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 53.1 secs total energy = -334.84029900 Ry Harris-Foulkes estimate = -334.84029900 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 1.9 total cpu time spent up to now is 56.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2873 PWs) bands (ev): -9.6935 -9.6935 -9.3356 -9.3356 -8.4302 -8.4302 -8.4300 -8.4300 -8.3737 -8.3737 -7.5169 -7.5169 -6.0112 -6.0112 -5.8798 -5.8798 -5.8720 -5.8720 -5.8582 -5.8582 -5.7343 -5.7343 -4.9386 -4.9386 1.7231 1.7231 2.2776 2.2776 4.2564 4.2564 4.6414 4.6414 6.9641 6.9641 7.0896 7.0896 7.1756 7.1756 8.8915 8.8915 11.1151 11.1151 13.2780 13.2780 14.1970 14.1970 15.0167 15.0167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1589 ( 2881 PWs) bands (ev): -9.6858 -9.6858 -9.3320 -9.3320 -8.4269 -8.4269 -8.4231 -8.4231 -8.3766 -8.3766 -7.5265 -7.5265 -5.9996 -5.9996 -5.8782 -5.8782 -5.8707 -5.8707 -5.8560 -5.8560 -5.7525 -5.7525 -4.9361 -4.9361 0.9264 0.9264 3.3259 3.3259 4.3156 4.3156 4.6925 4.6925 6.9468 6.9468 7.0763 7.0763 7.1698 7.1698 8.6552 8.6552 10.8323 10.8323 12.9540 12.9540 13.7985 13.7985 14.2565 14.2565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3179 ( 2908 PWs) bands (ev): -9.6734 -9.6734 -9.3260 -9.3260 -8.4217 -8.4217 -8.4073 -8.4073 -8.3854 -8.3854 -7.5422 -7.5422 -5.9788 -5.9788 -5.8691 -5.8691 -5.8686 -5.8686 -5.8521 -5.8521 -5.7906 -5.7906 -4.9322 -4.9322 0.3604 0.3604 4.3772 4.3772 4.4835 4.4835 4.7781 4.7781 6.9041 6.9041 7.0552 7.0552 7.1584 7.1584 8.0332 8.0332 10.6512 10.6512 12.5377 12.5377 13.0612 13.0612 13.5753 13.5753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2885 PWs) bands (ev): -9.6523 -9.6523 -9.3362 -9.3362 -8.4313 -8.4313 -8.4215 -8.4215 -8.3272 -8.3272 -7.5472 -7.5472 -5.9926 -5.9926 -5.8814 -5.8814 -5.8555 -5.8555 -5.8466 -5.8466 -5.7222 -5.7222 -4.9896 -4.9896 1.5992 1.5992 2.2771 2.2771 4.3941 4.3941 4.7712 4.7712 6.5004 6.5004 6.9136 6.9136 7.0356 7.0356 8.8696 8.8696 11.7569 11.7569 12.7704 12.7704 13.9853 13.9853 14.7616 14.7616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1589 ( 2887 PWs) bands (ev): -9.6484 -9.6484 -9.3328 -9.3328 -8.4301 -8.4301 -8.4170 -8.4170 -8.3274 -8.3274 -7.5503 -7.5503 -5.9842 -5.9842 -5.8873 -5.8873 -5.8564 -5.8564 -5.8376 -5.8376 -5.7324 -5.7324 -4.9860 -4.9860 0.9878 0.9878 3.0016 3.0016 4.4439 4.4439 4.8052 4.8052 6.5497 6.5497 6.9089 6.9089 7.0713 7.0713 8.6729 8.6729 11.4155 11.4155 12.3106 12.3106 13.9058 13.9058 14.4815 14.4815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3179 ( 2882 PWs) bands (ev): -9.6420 -9.6420 -9.3273 -9.3273 -8.4232 -8.4232 -8.4151 -8.4151 -8.3272 -8.3272 -7.5552 -7.5552 -5.9686 -5.9686 -5.8942 -5.8942 -5.8602 -5.8602 -5.8252 -5.8252 -5.7488 -5.7488 -4.9804 -4.9804 0.4906 0.4906 3.7808 3.7808 4.4284 4.4284 4.8299 4.8299 6.6657 6.6657 6.8939 6.8939 7.3407 7.3407 8.1147 8.1147 11.0385 11.0385 11.7881 11.7881 13.3261 13.3261 14.5459 14.5459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2866 PWs) bands (ev): -9.5575 -9.5575 -9.3695 -9.3695 -8.4224 -8.4224 -8.4082 -8.4082 -8.1616 -8.1616 -7.6659 -7.6659 -5.9525 -5.9525 -5.8921 -5.8921 -5.8247 -5.8247 -5.8135 -5.8135 -5.6408 -5.6408 -5.1593 -5.1593 1.4700 1.4700 2.0781 2.0781 4.8097 4.8097 5.1823 5.1823 6.0626 6.0626 6.4332 6.4332 6.6910 6.6910 8.2645 8.2645 12.0455 12.0455 12.5153 12.5153 14.1581 14.1581 14.9756 14.9756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1589 ( 2887 PWs) bands (ev): -9.5595 -9.5595 -9.3692 -9.3692 -8.4251 -8.4251 -8.4098 -8.4098 -8.1535 -8.1535 -7.6586 -7.6586 -5.9548 -5.9548 -5.9039 -5.9039 -5.8142 -5.8142 -5.8065 -5.8065 -5.6379 -5.6379 -5.1532 -5.1532 1.1826 1.1826 2.3354 2.3354 4.6963 4.6963 5.1626 5.1626 6.0834 6.0834 6.4313 6.4313 6.9314 6.9314 8.2284 8.2284 11.6972 11.6972 12.4660 12.4660 14.2642 14.2642 14.6793 14.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3179 ( 2878 PWs) bands (ev): -9.5627 -9.5627 -9.3688 -9.3688 -8.4254 -8.4254 -8.4165 -8.4165 -8.1402 -8.1402 -7.6466 -7.6466 -5.9552 -5.9552 -5.9227 -5.9227 -5.8073 -5.8073 -5.7888 -5.7888 -5.6322 -5.6322 -5.1437 -5.1437 0.8759 0.8759 2.6234 2.6234 4.4791 4.4791 5.1807 5.1807 6.0306 6.0306 6.4112 6.4112 7.5396 7.5396 8.0388 8.0388 11.2144 11.2144 12.3142 12.3142 14.0295 14.0295 14.9417 14.9417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2872 PWs) bands (ev): -9.4527 -9.4527 -9.4527 -9.4527 -8.4111 -8.4111 -8.4111 -8.4111 -7.8951 -7.8951 -7.8951 -7.8951 -5.9172 -5.9172 -5.9172 -5.9172 -5.8070 -5.8070 -5.8070 -5.8070 -5.4186 -5.4186 -5.4186 -5.4186 1.6658 1.6658 1.6658 1.6658 5.4555 5.4555 5.4555 5.4555 5.8089 5.8089 5.8089 5.8089 7.1896 7.1896 7.1896 7.1896 12.2149 12.2149 12.2149 12.2149 14.8880 14.8880 14.8880 14.8880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1589 ( 2886 PWs) bands (ev): -9.4559 -9.4559 -9.4559 -9.4559 -8.4153 -8.4153 -8.4153 -8.4153 -7.8835 -7.8835 -7.8835 -7.8835 -5.9287 -5.9287 -5.9287 -5.9287 -5.7934 -5.7934 -5.7934 -5.7934 -5.4115 -5.4115 -5.4115 -5.4115 1.6312 1.6312 1.6312 1.6312 5.2891 5.2891 5.2891 5.2891 5.7879 5.7879 5.7879 5.7879 7.4553 7.4553 7.4553 7.4553 12.1019 12.1019 12.1019 12.1019 14.8751 14.8751 14.8751 14.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3179 ( 2886 PWs) bands (ev): -9.4611 -9.4611 -9.4611 -9.4611 -8.4217 -8.4217 -8.4217 -8.4217 -7.8651 -7.8651 -7.8651 -7.8651 -5.9435 -5.9435 -5.9435 -5.9435 -5.7751 -5.7751 -5.7751 -5.7751 -5.4000 -5.4000 -5.4000 -5.4000 1.5741 1.5741 1.5741 1.5741 5.0689 5.0689 5.0689 5.0689 5.7910 5.7910 5.7910 5.7910 7.7968 7.7968 7.7968 7.7968 11.9296 11.9296 11.9296 11.9296 14.8368 14.8368 14.8368 14.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2873 PWs) bands (ev): -9.6218 -9.6218 -9.3321 -9.3321 -8.4274 -8.4274 -8.4120 -8.4120 -8.2906 -8.2906 -7.5633 -7.5633 -5.9758 -5.9758 -5.8780 -5.8780 -5.8496 -5.8496 -5.8267 -5.8267 -5.7093 -5.7093 -5.0286 -5.0286 1.4377 1.4377 2.2087 2.2087 4.3886 4.3886 5.1018 5.1018 6.1748 6.1748 6.4811 6.4811 7.3738 7.3738 8.7788 8.7788 12.1267 12.1267 12.7605 12.7605 13.2504 13.2504 14.3566 14.3566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1589 ( 2877 PWs) bands (ev): -9.6204 -9.6204 -9.3291 -9.3291 -8.4261 -8.4261 -8.4087 -8.4087 -8.2916 -8.2916 -7.5622 -7.5622 -5.9695 -5.9695 -5.8837 -5.8837 -5.8511 -5.8511 -5.8211 -5.8211 -5.7123 -5.7123 -5.0226 -5.0226 0.9958 0.9958 2.6931 2.6931 4.3251 4.3251 5.1469 5.1469 6.3298 6.3298 6.5503 6.5503 7.3765 7.3765 8.5704 8.5704 11.7154 11.7154 12.3945 12.3945 13.0667 13.0667 14.6143 14.6143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3179 ( 2883 PWs) bands (ev): -9.6180 -9.6180 -9.3242 -9.3242 -8.4220 -8.4220 -8.4053 -8.4053 -8.2933 -8.2933 -7.5602 -7.5602 -5.9574 -5.9574 -5.8887 -5.8887 -5.8605 -5.8605 -5.8149 -5.8149 -5.7131 -5.7131 -5.0133 -5.0133 0.5797 0.5797 3.2740 3.2740 4.1128 4.1128 5.2425 5.2425 6.2551 6.2551 7.1752 7.1752 7.3830 7.3830 8.0623 8.0623 11.0973 11.0973 12.0310 12.0310 12.9076 12.9076 14.9704 14.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2875 PWs) bands (ev): -9.5513 -9.5513 -9.3545 -9.3545 -8.4140 -8.4140 -8.3961 -8.3961 -8.1472 -8.1472 -7.6457 -7.6457 -5.9376 -5.9376 -5.8800 -5.8800 -5.8155 -5.8155 -5.8025 -5.8025 -5.6271 -5.6271 -5.1692 -5.1692 1.2363 1.2363 1.8624 1.8624 4.6700 4.6700 5.6977 5.6977 5.8894 5.8894 6.1756 6.1756 7.2598 7.2598 8.1995 8.1995 11.8897 11.8897 12.2957 12.2957 13.5834 13.5834 14.6350 14.6350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1589 ( 2887 PWs) bands (ev): -9.5532 -9.5532 -9.3544 -9.3544 -8.4154 -8.4154 -8.3975 -8.3975 -8.1433 -8.1433 -7.6385 -7.6385 -5.9387 -5.9387 -5.8877 -5.8877 -5.8151 -5.8151 -5.7968 -5.7968 -5.6186 -5.6186 -5.1579 -5.1579 1.0572 1.0572 2.0363 2.0363 4.3943 4.3943 5.6514 5.6514 5.8981 5.8981 6.5727 6.5727 7.2710 7.2710 8.0935 8.0935 11.6927 11.6927 12.3479 12.3479 13.3463 13.3463 14.7131 14.7131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3179 ( 2886 PWs) bands (ev): -9.5562 -9.5562 -9.3542 -9.3542 -8.4166 -8.4166 -8.4007 -8.4007 -8.1369 -8.1369 -7.6268 -7.6268 -5.9386 -5.9386 -5.9016 -5.9016 -5.8151 -5.8151 -5.7876 -5.7876 -5.6042 -5.6042 -5.1400 -5.1400 0.8390 0.8390 2.2702 2.2702 4.0655 4.0655 5.5715 5.5715 5.8773 5.8773 7.0755 7.0755 7.4068 7.4068 7.8701 7.8701 11.3090 11.3090 12.5132 12.5132 13.2172 13.2172 14.7550 14.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2884 PWs) bands (ev): -9.4979 -9.4979 -9.3933 -9.3933 -8.4068 -8.4068 -8.3931 -8.3931 -7.9829 -7.9829 -7.7641 -7.7641 -5.9135 -5.9135 -5.8900 -5.8900 -5.8047 -5.8047 -5.7900 -5.7900 -5.4511 -5.4511 -5.3678 -5.3678 1.3851 1.3851 1.3990 1.3990 5.1547 5.1547 5.3335 5.3335 6.2554 6.2554 6.3279 6.3279 7.2280 7.2280 7.3510 7.3510 11.8533 11.8533 11.8987 11.8987 13.9970 13.9970 15.1441 15.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1589 ( 2878 PWs) bands (ev): -9.4997 -9.4997 -9.3964 -9.3964 -8.4079 -8.4079 -8.3986 -8.3986 -7.9765 -7.9765 -7.7546 -7.7546 -5.9184 -5.9184 -5.9020 -5.9020 -5.7937 -5.7937 -5.7866 -5.7866 -5.4461 -5.4461 -5.3474 -5.3474 1.3785 1.3785 1.3919 1.3919 4.8729 4.8729 5.0851 5.0851 6.4193 6.4193 6.4366 6.4366 7.3720 7.3720 7.4718 7.4718 11.8910 11.8910 11.9029 11.9029 13.9326 13.9326 14.6915 14.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3179 ( 2890 PWs) bands (ev): -9.5026 -9.5026 -9.4013 -9.4013 -8.4095 -8.4095 -8.4071 -8.4071 -7.9662 -7.9662 -7.7396 -7.7396 -5.9252 -5.9252 -5.9191 -5.9191 -5.7822 -5.7822 -5.7770 -5.7770 -5.4378 -5.4378 -5.3154 -5.3154 1.3663 1.3663 1.3790 1.3790 4.5574 4.5574 4.7957 4.7957 6.4808 6.4808 6.5770 6.5770 7.5565 7.5565 7.6595 7.6595 11.9901 11.9901 12.0437 12.0437 13.8653 13.8653 14.2816 14.2816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2904 PWs) bands (ev): -9.5215 -9.5215 -9.3635 -9.3635 -8.3884 -8.3884 -8.3769 -8.3769 -8.0532 -8.0532 -7.6540 -7.6540 -5.8972 -5.8972 -5.8630 -5.8630 -5.7848 -5.7848 -5.7792 -5.7792 -5.5648 -5.5648 -5.2303 -5.2303 0.8637 0.8637 1.3120 1.3120 4.8299 4.8299 5.6379 5.6379 6.2642 6.2642 6.6285 6.6285 7.6139 7.6139 7.8767 7.8767 11.0835 11.0835 11.4090 11.4090 13.7120 13.7120 14.5863 14.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1589 ( 2884 PWs) bands (ev): -9.5227 -9.5227 -9.3638 -9.3638 -8.3924 -8.3924 -8.3758 -8.3758 -8.0534 -8.0534 -7.6492 -7.6492 -5.8993 -5.8993 -5.8611 -5.8611 -5.7985 -5.7985 -5.7806 -5.7806 -5.5446 -5.5446 -5.2084 -5.2084 0.8185 0.8185 1.3884 1.3884 4.4694 4.4694 5.4943 5.4943 6.5586 6.5586 6.7764 6.7764 7.6027 7.6027 7.6986 7.6986 11.3359 11.3359 11.5348 11.5348 13.4967 13.4967 14.6161 14.6161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3179 ( 2884 PWs) bands (ev): -9.5247 -9.5247 -9.3643 -9.3643 -8.3985 -8.3985 -8.3745 -8.3745 -8.0536 -8.0536 -7.6416 -7.6416 -5.9027 -5.9027 -5.8581 -5.8581 -5.8164 -5.8164 -5.7835 -5.7835 -5.5140 -5.5140 -5.1744 -5.1744 0.7543 0.7543 1.5093 1.5093 4.0717 4.0717 5.3008 5.3008 6.6990 6.6990 7.0046 7.0046 7.4801 7.4801 7.6297 7.6297 11.6132 11.6132 12.3022 12.3022 13.0859 13.0859 14.3829 14.3829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2918 PWs) bands (ev): -9.4911 -9.4911 -9.3922 -9.3922 -8.3755 -8.3755 -8.3735 -8.3735 -7.9397 -7.9397 -7.7102 -7.7102 -5.8725 -5.8725 -5.8664 -5.8664 -5.7738 -5.7738 -5.7572 -5.7572 -5.4503 -5.4503 -5.3381 -5.3381 0.8453 0.8453 0.8676 0.8676 5.1719 5.1719 5.2967 5.2967 6.8772 6.8772 7.0262 7.0262 7.4279 7.4279 7.5453 7.5453 10.7282 10.7282 10.8478 10.8478 13.9817 13.9817 14.5221 14.5221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1589 ( 2898 PWs) bands (ev): -9.4914 -9.4914 -9.3933 -9.3933 -8.3798 -8.3798 -8.3734 -8.3734 -7.9400 -7.9400 -7.7077 -7.7077 -5.8756 -5.8756 -5.8640 -5.8640 -5.7801 -5.7801 -5.7704 -5.7704 -5.4303 -5.4303 -5.3057 -5.3057 0.8653 0.8653 0.8882 0.8882 4.9124 4.9124 5.0738 5.0738 7.0191 7.0191 7.0676 7.0676 7.3912 7.3912 7.5016 7.5016 11.0605 11.0605 11.1415 11.1415 13.9064 13.9064 14.4352 14.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3179 ( 2884 PWs) bands (ev): -9.4919 -9.4919 -9.3950 -9.3950 -8.3867 -8.3867 -8.3735 -8.3735 -7.9404 -7.9404 -7.7036 -7.7036 -5.8815 -5.8815 -5.8603 -5.8603 -5.7888 -5.7888 -5.7868 -5.7868 -5.3992 -5.3992 -5.2573 -5.2573 0.8990 0.8990 0.9225 0.9225 4.5841 4.5841 4.7799 4.7799 6.9960 6.9960 7.1096 7.1096 7.3873 7.3873 7.4423 7.4423 11.9559 11.9559 12.0054 12.0054 13.4005 13.4005 13.7940 13.7940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2904 PWs) bands (ev): -9.4438 -9.4438 -9.4438 -9.4438 -8.3641 -8.3641 -8.3641 -8.3641 -7.7951 -7.7951 -7.7951 -7.7951 -5.8588 -5.8588 -5.8588 -5.8588 -5.7392 -5.7392 -5.7392 -5.7392 -5.3854 -5.3854 -5.3854 -5.3854 0.5952 0.5952 0.5952 0.5952 5.2898 5.2898 5.2898 5.2898 7.2090 7.2090 7.2090 7.2090 7.7331 7.7331 7.7331 7.7331 10.0749 10.0749 10.0749 10.0749 14.2129 14.2129 14.2129 14.2129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1589 ( 2892 PWs) bands (ev): -9.4436 -9.4436 -9.4436 -9.4436 -8.3661 -8.3661 -8.3661 -8.3661 -7.7970 -7.7970 -7.7970 -7.7970 -5.8550 -5.8550 -5.8550 -5.8550 -5.7593 -5.7593 -5.7593 -5.7593 -5.3507 -5.3507 -5.3507 -5.3507 0.6215 0.6215 0.6215 0.6215 5.1200 5.1200 5.1200 5.1200 7.0076 7.0076 7.0076 7.0076 7.7324 7.7324 7.7324 7.7324 10.6020 10.6020 10.6020 10.6020 14.3603 14.3603 14.3603 14.3603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3179 ( 2884 PWs) bands (ev): -9.4433 -9.4433 -9.4433 -9.4433 -8.3694 -8.3694 -8.3694 -8.3694 -7.8000 -7.8000 -7.8000 -7.8000 -5.8451 -5.8451 -5.8451 -5.8451 -5.7903 -5.7903 -5.7903 -5.7903 -5.2998 -5.2998 -5.2998 -5.2998 0.6659 0.6659 0.6659 0.6659 4.8799 4.8799 4.8799 4.8799 6.7021 6.7021 6.7021 6.7021 7.7312 7.7312 7.7312 7.7312 11.8162 11.8162 11.8162 11.8162 13.9757 13.9757 13.9757 13.9757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.1589 ( 2887 PWs) bands (ev): -9.6484 -9.6484 -9.3328 -9.3328 -8.4301 -8.4301 -8.4170 -8.4170 -8.3274 -8.3274 -7.5503 -7.5503 -5.9842 -5.9842 -5.8873 -5.8873 -5.8564 -5.8564 -5.8376 -5.8376 -5.7324 -5.7324 -4.9860 -4.9860 0.9878 0.9878 3.0016 3.0016 4.4439 4.4439 4.8052 4.8052 6.5497 6.5497 6.9089 6.9089 7.0713 7.0713 8.6729 8.6729 11.4155 11.4155 12.3106 12.3106 13.9058 13.9058 14.4815 14.4815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.3179 ( 2882 PWs) bands (ev): -9.6420 -9.6420 -9.3273 -9.3273 -8.4232 -8.4232 -8.4151 -8.4151 -8.3272 -8.3272 -7.5552 -7.5552 -5.9686 -5.9686 -5.8942 -5.8942 -5.8602 -5.8602 -5.8252 -5.8252 -5.7488 -5.7488 -4.9804 -4.9804 0.4906 0.4906 3.7808 3.7808 4.4284 4.4284 4.8299 4.8299 6.6657 6.6657 6.8939 6.8939 7.3407 7.3407 8.1147 8.1147 11.0385 11.0385 11.7881 11.7881 13.3261 13.3261 14.5459 14.5459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.1589 ( 2887 PWs) bands (ev): -9.5595 -9.5595 -9.3692 -9.3692 -8.4251 -8.4251 -8.4098 -8.4098 -8.1535 -8.1535 -7.6586 -7.6586 -5.9548 -5.9548 -5.9039 -5.9039 -5.8142 -5.8142 -5.8065 -5.8065 -5.6379 -5.6379 -5.1532 -5.1532 1.1826 1.1826 2.3354 2.3354 4.6963 4.6963 5.1626 5.1626 6.0834 6.0834 6.4313 6.4313 6.9314 6.9314 8.2284 8.2284 11.6972 11.6972 12.4660 12.4660 14.2642 14.2642 14.6793 14.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.3179 ( 2878 PWs) bands (ev): -9.5627 -9.5627 -9.3688 -9.3688 -8.4254 -8.4254 -8.4165 -8.4165 -8.1402 -8.1402 -7.6466 -7.6466 -5.9552 -5.9552 -5.9227 -5.9227 -5.8073 -5.8073 -5.7888 -5.7888 -5.6322 -5.6322 -5.1437 -5.1437 0.8759 0.8759 2.6234 2.6234 4.4791 4.4791 5.1807 5.1807 6.0306 6.0306 6.4112 6.4112 7.5396 7.5396 8.0388 8.0388 11.2144 11.2144 12.3142 12.3142 14.0295 14.0295 14.9417 14.9417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.0000 ( 2873 PWs) bands (ev): -9.6218 -9.6218 -9.3321 -9.3321 -8.4274 -8.4274 -8.4120 -8.4120 -8.2906 -8.2906 -7.5633 -7.5633 -5.9758 -5.9758 -5.8780 -5.8780 -5.8496 -5.8496 -5.8267 -5.8267 -5.7093 -5.7093 -5.0286 -5.0286 1.4377 1.4377 2.2087 2.2087 4.3886 4.3886 5.1018 5.1018 6.1748 6.1748 6.4811 6.4811 7.3738 7.3738 8.7788 8.7788 12.1267 12.1267 12.7605 12.7605 13.2504 13.2504 14.3566 14.3566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.1589 ( 2877 PWs) bands (ev): -9.6204 -9.6204 -9.3291 -9.3291 -8.4261 -8.4261 -8.4087 -8.4087 -8.2916 -8.2916 -7.5622 -7.5622 -5.9695 -5.9695 -5.8837 -5.8837 -5.8511 -5.8511 -5.8211 -5.8211 -5.7123 -5.7123 -5.0226 -5.0226 0.9958 0.9958 2.6931 2.6931 4.3251 4.3251 5.1469 5.1469 6.3298 6.3298 6.5503 6.5503 7.3765 7.3765 8.5704 8.5704 11.7154 11.7154 12.3945 12.3945 13.0667 13.0667 14.6143 14.6143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.1589 ( 2877 PWs) bands (ev): -9.6204 -9.6204 -9.3291 -9.3291 -8.4261 -8.4261 -8.4087 -8.4087 -8.2916 -8.2916 -7.5622 -7.5622 -5.9695 -5.9695 -5.8837 -5.8837 -5.8511 -5.8511 -5.8211 -5.8211 -5.7123 -5.7123 -5.0226 -5.0226 0.9958 0.9958 2.6931 2.6931 4.3251 4.3251 5.1469 5.1469 6.3298 6.3298 6.5503 6.5503 7.3765 7.3765 8.5704 8.5704 11.7154 11.7154 12.3945 12.3945 13.0667 13.0667 14.6143 14.6143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.3179 ( 2883 PWs) bands (ev): -9.6180 -9.6180 -9.3242 -9.3242 -8.4220 -8.4220 -8.4053 -8.4053 -8.2933 -8.2933 -7.5602 -7.5602 -5.9574 -5.9574 -5.8887 -5.8887 -5.8605 -5.8605 -5.8149 -5.8149 -5.7131 -5.7131 -5.0133 -5.0133 0.5797 0.5797 3.2740 3.2740 4.1128 4.1128 5.2425 5.2425 6.2551 6.2551 7.1752 7.1752 7.3830 7.3830 8.0623 8.0623 11.0973 11.0973 12.0310 12.0310 12.9076 12.9076 14.9704 14.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.3179 ( 2883 PWs) bands (ev): -9.6180 -9.6180 -9.3242 -9.3242 -8.4220 -8.4220 -8.4053 -8.4053 -8.2933 -8.2933 -7.5602 -7.5602 -5.9574 -5.9574 -5.8887 -5.8887 -5.8605 -5.8605 -5.8149 -5.8149 -5.7131 -5.7131 -5.0133 -5.0133 0.5797 0.5797 3.2740 3.2740 4.1128 4.1128 5.2425 5.2425 6.2551 6.2551 7.1752 7.1752 7.3830 7.3830 8.0623 8.0623 11.0973 11.0973 12.0310 12.0310 12.9076 12.9076 14.9704 14.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 2875 PWs) bands (ev): -9.5513 -9.5513 -9.3545 -9.3545 -8.4140 -8.4140 -8.3961 -8.3961 -8.1472 -8.1472 -7.6457 -7.6457 -5.9376 -5.9376 -5.8800 -5.8800 -5.8155 -5.8155 -5.8025 -5.8025 -5.6271 -5.6271 -5.1692 -5.1692 1.2363 1.2363 1.8624 1.8624 4.6700 4.6700 5.6977 5.6977 5.8894 5.8894 6.1756 6.1756 7.2598 7.2598 8.1995 8.1995 11.8897 11.8897 12.2957 12.2957 13.5834 13.5834 14.6350 14.6350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1589 ( 2887 PWs) bands (ev): -9.5532 -9.5532 -9.3544 -9.3544 -8.4154 -8.4154 -8.3975 -8.3975 -8.1433 -8.1433 -7.6385 -7.6385 -5.9387 -5.9387 -5.8877 -5.8877 -5.8151 -5.8151 -5.7968 -5.7968 -5.6186 -5.6186 -5.1579 -5.1579 1.0572 1.0572 2.0363 2.0363 4.3943 4.3943 5.6514 5.6514 5.8981 5.8981 6.5727 6.5727 7.2710 7.2710 8.0935 8.0935 11.6927 11.6927 12.3479 12.3479 13.3463 13.3463 14.7131 14.7131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1589 ( 2887 PWs) bands (ev): -9.5532 -9.5532 -9.3544 -9.3544 -8.4154 -8.4154 -8.3975 -8.3975 -8.1433 -8.1433 -7.6385 -7.6385 -5.9387 -5.9387 -5.8877 -5.8877 -5.8151 -5.8151 -5.7968 -5.7968 -5.6186 -5.6186 -5.1579 -5.1579 1.0572 1.0572 2.0363 2.0363 4.3943 4.3943 5.6514 5.6514 5.8981 5.8981 6.5727 6.5727 7.2710 7.2710 8.0935 8.0935 11.6927 11.6927 12.3479 12.3479 13.3463 13.3463 14.7131 14.7131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1589 ( 2887 PWs) bands (ev): -9.5532 -9.5532 -9.3544 -9.3544 -8.4154 -8.4154 -8.3975 -8.3975 -8.1433 -8.1433 -7.6385 -7.6385 -5.9387 -5.9387 -5.8877 -5.8877 -5.8151 -5.8151 -5.7968 -5.7968 -5.6186 -5.6186 -5.1579 -5.1579 1.0572 1.0572 2.0363 2.0363 4.3943 4.3943 5.6514 5.6514 5.8981 5.8981 6.5727 6.5727 7.2710 7.2710 8.0935 8.0935 11.6927 11.6927 12.3479 12.3479 13.3463 13.3463 14.7131 14.7131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.3179 ( 2886 PWs) bands (ev): -9.5562 -9.5562 -9.3542 -9.3542 -8.4166 -8.4166 -8.4007 -8.4007 -8.1369 -8.1369 -7.6268 -7.6268 -5.9386 -5.9386 -5.9016 -5.9016 -5.8151 -5.8151 -5.7876 -5.7876 -5.6042 -5.6042 -5.1400 -5.1400 0.8390 0.8390 2.2702 2.2702 4.0655 4.0655 5.5715 5.5715 5.8773 5.8773 7.0755 7.0755 7.4068 7.4068 7.8701 7.8701 11.3090 11.3090 12.5132 12.5132 13.2172 13.2172 14.7550 14.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.3179 ( 2886 PWs) bands (ev): -9.5562 -9.5562 -9.3542 -9.3542 -8.4166 -8.4166 -8.4007 -8.4007 -8.1369 -8.1369 -7.6268 -7.6268 -5.9386 -5.9386 -5.9016 -5.9016 -5.8151 -5.8151 -5.7876 -5.7876 -5.6042 -5.6042 -5.1400 -5.1400 0.8390 0.8390 2.2702 2.2702 4.0655 4.0655 5.5715 5.5715 5.8773 5.8773 7.0755 7.0755 7.4068 7.4068 7.8701 7.8701 11.3090 11.3090 12.5132 12.5132 13.2172 13.2172 14.7550 14.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.3179 ( 2886 PWs) bands (ev): -9.5562 -9.5562 -9.3542 -9.3542 -8.4166 -8.4166 -8.4007 -8.4007 -8.1369 -8.1369 -7.6268 -7.6268 -5.9386 -5.9386 -5.9016 -5.9016 -5.8151 -5.8151 -5.7876 -5.7876 -5.6042 -5.6042 -5.1400 -5.1400 0.8390 0.8390 2.2702 2.2702 4.0655 4.0655 5.5715 5.5715 5.8773 5.8773 7.0755 7.0755 7.4068 7.4068 7.8701 7.8701 11.3090 11.3090 12.5132 12.5132 13.2172 13.2172 14.7550 14.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1589 ( 2878 PWs) bands (ev): -9.4997 -9.4997 -9.3964 -9.3964 -8.4079 -8.4079 -8.3986 -8.3986 -7.9765 -7.9765 -7.7546 -7.7546 -5.9184 -5.9184 -5.9020 -5.9020 -5.7937 -5.7937 -5.7866 -5.7866 -5.4461 -5.4461 -5.3474 -5.3474 1.3785 1.3785 1.3919 1.3919 4.8729 4.8729 5.0851 5.0851 6.4193 6.4193 6.4366 6.4366 7.3720 7.3720 7.4718 7.4718 11.8910 11.8910 11.9029 11.9029 13.9326 13.9326 14.6915 14.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.3179 ( 2890 PWs) bands (ev): -9.5026 -9.5026 -9.4013 -9.4013 -8.4095 -8.4095 -8.4071 -8.4071 -7.9662 -7.9662 -7.7396 -7.7396 -5.9252 -5.9252 -5.9191 -5.9191 -5.7822 -5.7822 -5.7770 -5.7770 -5.4378 -5.4378 -5.3154 -5.3154 1.3663 1.3663 1.3790 1.3790 4.5574 4.5574 4.7957 4.7957 6.4808 6.4808 6.5770 6.5770 7.5565 7.5565 7.6595 7.6595 11.9901 11.9901 12.0437 12.0437 13.8653 13.8653 14.2816 14.2816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.0000 ( 2904 PWs) bands (ev): -9.5215 -9.5215 -9.3635 -9.3635 -8.3884 -8.3884 -8.3769 -8.3769 -8.0532 -8.0532 -7.6540 -7.6540 -5.8972 -5.8972 -5.8630 -5.8630 -5.7848 -5.7848 -5.7792 -5.7792 -5.5648 -5.5648 -5.2303 -5.2303 0.8637 0.8637 1.3120 1.3120 4.8299 4.8299 5.6379 5.6379 6.2642 6.2642 6.6285 6.6285 7.6139 7.6139 7.8767 7.8767 11.0835 11.0835 11.4090 11.4090 13.7120 13.7120 14.5863 14.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1589 ( 2884 PWs) bands (ev): -9.5227 -9.5227 -9.3638 -9.3638 -8.3924 -8.3924 -8.3758 -8.3758 -8.0534 -8.0534 -7.6492 -7.6492 -5.8993 -5.8993 -5.8611 -5.8611 -5.7985 -5.7985 -5.7806 -5.7806 -5.5446 -5.5446 -5.2084 -5.2084 0.8185 0.8185 1.3884 1.3884 4.4694 4.4694 5.4943 5.4943 6.5586 6.5586 6.7764 6.7764 7.6027 7.6027 7.6986 7.6986 11.3359 11.3359 11.5348 11.5348 13.4967 13.4967 14.6161 14.6161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1589 ( 2884 PWs) bands (ev): -9.5227 -9.5227 -9.3638 -9.3638 -8.3924 -8.3924 -8.3758 -8.3758 -8.0534 -8.0534 -7.6492 -7.6492 -5.8993 -5.8993 -5.8611 -5.8611 -5.7985 -5.7985 -5.7806 -5.7806 -5.5446 -5.5446 -5.2084 -5.2084 0.8185 0.8185 1.3884 1.3884 4.4694 4.4694 5.4943 5.4943 6.5586 6.5586 6.7764 6.7764 7.6027 7.6027 7.6986 7.6986 11.3359 11.3359 11.5348 11.5348 13.4967 13.4967 14.6161 14.6161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.3179 ( 2884 PWs) bands (ev): -9.5247 -9.5247 -9.3643 -9.3643 -8.3985 -8.3985 -8.3745 -8.3745 -8.0536 -8.0536 -7.6416 -7.6416 -5.9027 -5.9027 -5.8581 -5.8581 -5.8164 -5.8164 -5.7835 -5.7835 -5.5140 -5.5140 -5.1744 -5.1744 0.7543 0.7543 1.5093 1.5093 4.0717 4.0717 5.3008 5.3008 6.6990 6.6990 7.0046 7.0046 7.4801 7.4801 7.6297 7.6297 11.6132 11.6132 12.3022 12.3022 13.0859 13.0859 14.3829 14.3829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.3179 ( 2884 PWs) bands (ev): -9.5247 -9.5247 -9.3643 -9.3643 -8.3985 -8.3985 -8.3745 -8.3745 -8.0536 -8.0536 -7.6416 -7.6416 -5.9027 -5.9027 -5.8581 -5.8581 -5.8164 -5.8164 -5.7835 -5.7835 -5.5140 -5.5140 -5.1744 -5.1744 0.7543 0.7543 1.5093 1.5093 4.0717 4.0717 5.3008 5.3008 6.6990 6.6990 7.0046 7.0046 7.4801 7.4801 7.6297 7.6297 11.6132 11.6132 12.3022 12.3022 13.0859 13.0859 14.3829 14.3829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1589 ( 2898 PWs) bands (ev): -9.4914 -9.4914 -9.3933 -9.3933 -8.3798 -8.3798 -8.3734 -8.3734 -7.9400 -7.9400 -7.7077 -7.7077 -5.8756 -5.8756 -5.8640 -5.8640 -5.7801 -5.7801 -5.7704 -5.7704 -5.4303 -5.4303 -5.3057 -5.3057 0.8653 0.8653 0.8882 0.8882 4.9124 4.9124 5.0738 5.0738 7.0191 7.0191 7.0676 7.0676 7.3912 7.3912 7.5016 7.5016 11.0605 11.0605 11.1415 11.1415 13.9064 13.9064 14.4352 14.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.3179 ( 2884 PWs) bands (ev): -9.4919 -9.4919 -9.3950 -9.3950 -8.3867 -8.3867 -8.3735 -8.3735 -7.9404 -7.9404 -7.7036 -7.7036 -5.8815 -5.8815 -5.8603 -5.8603 -5.7888 -5.7888 -5.7868 -5.7868 -5.3992 -5.3992 -5.2573 -5.2573 0.8990 0.8990 0.9225 0.9225 4.5841 4.5841 4.7799 4.7799 6.9960 6.9960 7.1096 7.1096 7.3873 7.3873 7.4423 7.4423 11.9559 11.9559 12.0054 12.0054 13.4005 13.4005 13.7940 13.7940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7262 ev ! total energy = -334.84029900 Ry Harris-Foulkes estimate = -334.84029900 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -113.18865570 Ry hartree contribution = 85.07478043 Ry xc contribution = -79.62152099 Ry ewald contribution = -227.10490274 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file PbO.save init_run : 1.31s CPU 1.67s WALL ( 1 calls) electrons : 52.20s CPU 53.81s WALL ( 1 calls) Called by init_run: wfcinit : 1.14s CPU 1.17s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 44.38s CPU 45.41s WALL ( 13 calls) sum_band : 7.22s CPU 7.36s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.04s WALL ( 14 calls) newd : 0.52s CPU 0.53s WALL ( 14 calls) mix_rho : 0.04s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 1485 calls) cegterg : 42.94s CPU 43.66s WALL ( 715 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.57s WALL ( 715 calls) addusdens : 0.30s CPU 0.30s WALL ( 13 calls) Called by *egterg: h_psi : 26.61s CPU 26.99s WALL ( 2777 calls) s_psi : 1.78s CPU 1.90s WALL ( 2777 calls) g_psi : 0.07s CPU 0.05s WALL ( 2007 calls) cdiaghg : 12.19s CPU 12.39s WALL ( 2722 calls) cegterg:over : 1.03s CPU 1.08s WALL ( 2007 calls) cegterg:upda : 0.78s CPU 0.82s WALL ( 2007 calls) cegterg:last : 0.36s CPU 0.36s WALL ( 715 calls) cdiaghg:chol : 0.66s CPU 0.69s WALL ( 2722 calls) cdiaghg:inve : 0.46s CPU 0.42s WALL ( 2722 calls) cdiaghg:para : 0.64s CPU 0.67s WALL ( 5444 calls) Called by h_psi: h_psi:vloc : 23.64s CPU 24.01s WALL ( 2777 calls) h_psi:vnl : 2.91s CPU 2.92s WALL ( 2777 calls) add_vuspsi : 1.48s CPU 1.48s WALL ( 2777 calls) General routines calbec : 1.88s CPU 1.88s WALL ( 3492 calls) fft : 0.11s CPU 0.10s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 26.32s CPU 26.93s WALL ( 421380 calls) interpolate : 0.05s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 10.54s CPU 10.66s WALL ( 421906 calls) PWSCF : 0m56.63s CPU 1m 0.35s WALL This run was terminated on: 21: 2:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=