Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 7:16 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 46 23 6 2565 903 144 Max 47 24 7 2573 920 153 Sum 1657 831 249 92563 32855 5417 bravais-lattice index = 14 lattice parameter (alat) = 8.4025 a.u. unit-cell volume = 927.2779 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 8.402508 celldm(2)= 1.000000 celldm(3)= 1.818566 celldm(4)= 0.257761 celldm(5)= 0.257761 celldm(6)= 0.430810 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.430810 0.902443 0.000000 ) a(3) = ( 0.468755 0.295654 1.732062 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.477382 -0.189147 ) b(2) = ( 0.000000 1.108103 -0.189147 ) b(3) = ( 0.000000 0.000000 0.577346 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1924488), wk = 0.0185185 k( 3) = ( 0.0000000 0.1846839 -0.0315246), wk = 0.0185185 k( 4) = ( 0.0000000 0.1846839 0.1609243), wk = 0.0185185 k( 5) = ( 0.0000000 0.1846839 -0.2239734), wk = 0.0185185 k( 6) = ( 0.0000000 0.3693678 -0.0630491), wk = 0.0185185 k( 7) = ( 0.0000000 0.3693678 0.1293997), wk = 0.0185185 k( 8) = ( 0.0000000 0.3693678 -0.2554980), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5540517 0.0945737), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5540517 0.2870225), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0795636 -0.0315246), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0795636 0.1609243), wk = 0.0185185 k( 13) = ( 0.1666667 -0.0795636 -0.2239734), wk = 0.0185185 k( 14) = ( 0.1666667 0.1051203 -0.0630491), wk = 0.0185185 k( 15) = ( 0.1666667 0.1051203 0.1293997), wk = 0.0185185 k( 16) = ( 0.1666667 0.1051203 -0.2554980), wk = 0.0185185 k( 17) = ( 0.1666667 0.2898042 -0.0945737), wk = 0.0185185 k( 18) = ( 0.1666667 0.2898042 0.0978751), wk = 0.0185185 k( 19) = ( 0.1666667 0.2898042 -0.2870225), wk = 0.0185185 k( 20) = ( 0.1666667 -0.6336153 0.0630491), wk = 0.0185185 k( 21) = ( 0.1666667 -0.6336153 0.2554980), wk = 0.0185185 k( 22) = ( 0.1666667 -0.6336153 -0.1293997), wk = 0.0185185 k( 23) = ( 0.1666667 -0.4489314 0.0315246), wk = 0.0185185 k( 24) = ( 0.1666667 -0.4489314 0.2239734), wk = 0.0185185 k( 25) = ( 0.1666667 -0.4489314 -0.1609243), wk = 0.0185185 k( 26) = ( 0.1666667 -0.2642475 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.2642475 0.1924488), wk = 0.0185185 k( 28) = ( 0.1666667 -0.2642475 -0.1924488), wk = 0.0185185 k( 29) = ( 0.3333333 -0.1591272 -0.0630491), wk = 0.0185185 k( 30) = ( 0.3333333 -0.1591272 0.1293997), wk = 0.0185185 k( 31) = ( 0.3333333 -0.1591272 -0.2554980), wk = 0.0185185 k( 32) = ( 0.3333333 0.0255567 -0.0945737), wk = 0.0185185 k( 33) = ( 0.3333333 0.0255567 0.0978751), wk = 0.0185185 k( 34) = ( 0.3333333 0.0255567 -0.2870225), wk = 0.0185185 k( 35) = ( 0.3333333 0.2102406 -0.1260983), wk = 0.0185185 k( 36) = ( 0.3333333 0.2102406 0.0663506), wk = 0.0185185 k( 37) = ( 0.3333333 0.2102406 -0.3185471), wk = 0.0185185 k( 38) = ( 0.3333333 -0.7131790 0.0315246), wk = 0.0185185 k( 39) = ( 0.3333333 -0.7131790 0.2239734), wk = 0.0185185 k( 40) = ( 0.3333333 -0.7131790 -0.1609243), wk = 0.0185185 k( 41) = ( 0.3333333 -0.5284950 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.5284950 0.1924488), wk = 0.0185185 k( 43) = ( 0.3333333 -0.5284950 -0.1924488), wk = 0.0185185 k( 44) = ( 0.3333333 -0.3438111 -0.0315246), wk = 0.0185185 k( 45) = ( 0.3333333 -0.3438111 0.1609243), wk = 0.0185185 k( 46) = ( 0.3333333 -0.3438111 -0.2239734), wk = 0.0185185 k( 47) = ( -0.5000000 0.2386908 0.0945737), wk = 0.0092593 k( 48) = ( -0.5000000 0.2386908 0.2870225), wk = 0.0185185 k( 49) = ( -0.5000000 0.4233747 0.0630491), wk = 0.0185185 k( 50) = ( -0.5000000 0.4233747 0.2554980), wk = 0.0185185 k( 51) = ( -0.5000000 0.4233747 -0.1293997), wk = 0.0185185 k( 52) = ( -0.5000000 0.6080587 0.0315246), wk = 0.0185185 k( 53) = ( -0.5000000 0.6080587 0.2239734), wk = 0.0185185 k( 54) = ( -0.5000000 0.6080587 -0.1609243), wk = 0.0185185 k( 55) = ( -0.5000000 -0.3153609 0.1891474), wk = 0.0092593 k( 56) = ( -0.5000000 -0.3153609 0.3815962), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 35) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 47) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0185185 k( 49) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 92563 G-vectors FFT dimensions: ( 50, 50, 90) Smooth grid: 32855 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 242, 44) NL pseudopotentials 0.23 Mb ( 121, 126) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2572) G-vector shells 0.02 Mb ( 2531) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 242, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 126, 2, 44) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.96576, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 33.8 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 8.6 secs total energy = -174.71296194 Ry Harris-Foulkes estimate = -175.75210235 Ry estimated scf accuracy < 1.44401129 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-03, avg # of iterations = 3.9 total cpu time spent up to now is 14.5 secs total energy = -175.02062648 Ry Harris-Foulkes estimate = -175.52402960 Ry estimated scf accuracy < 0.96525541 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 2.0 total cpu time spent up to now is 18.9 secs total energy = -175.25872458 Ry Harris-Foulkes estimate = -175.26456265 Ry estimated scf accuracy < 0.01766822 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-05, avg # of iterations = 5.4 total cpu time spent up to now is 25.4 secs total energy = -175.26432649 Ry Harris-Foulkes estimate = -175.26422593 Ry estimated scf accuracy < 0.00034478 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-07, avg # of iterations = 5.6 total cpu time spent up to now is 32.6 secs total energy = -175.26441739 Ry Harris-Foulkes estimate = -175.26443277 Ry estimated scf accuracy < 0.00004604 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 3.0 total cpu time spent up to now is 37.5 secs total energy = -175.26442279 Ry Harris-Foulkes estimate = -175.26442662 Ry estimated scf accuracy < 0.00001874 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-08, avg # of iterations = 3.0 total cpu time spent up to now is 42.1 secs total energy = -175.26442474 Ry Harris-Foulkes estimate = -175.26442482 Ry estimated scf accuracy < 0.00000126 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 2.5 total cpu time spent up to now is 46.8 secs total energy = -175.26442500 Ry Harris-Foulkes estimate = -175.26442501 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 51.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4141 PWs) bands (ev): -20.9997 -20.9997 -20.9657 -20.9657 -8.1441 -8.1441 -7.5190 -7.5190 -7.3166 -7.3166 -7.0099 -7.0099 -5.4974 -5.4974 -5.4520 -5.4520 -5.4379 -5.4379 -5.2556 -5.2556 1.4418 1.4418 2.0258 2.0258 3.3184 3.3184 3.4123 3.4123 3.5632 3.5632 3.7008 3.7008 4.0242 4.0242 4.5046 4.5046 7.7501 7.7501 8.6042 8.6042 8.6448 8.6448 9.5704 9.5704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1924 ( 4129 PWs) bands (ev): -20.9912 -20.9912 -20.9742 -20.9742 -8.0321 -8.0321 -7.7550 -7.7550 -7.1659 -7.1659 -7.0477 -7.0477 -5.4691 -5.4691 -5.4515 -5.4515 -5.4062 -5.4062 -5.3051 -5.3051 1.6062 1.6062 1.9232 1.9232 3.0954 3.0954 3.2693 3.2693 3.4839 3.4839 3.8144 3.8144 4.2459 4.2459 4.5665 4.5665 7.9763 7.9763 8.6565 8.6565 8.8438 8.8438 8.8990 8.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1847-0.0315 ( 4117 PWs) bands (ev): -20.9917 -20.9917 -20.9613 -20.9613 -8.0836 -8.0836 -7.6913 -7.6913 -7.2308 -7.2308 -7.0434 -7.0434 -5.5587 -5.5587 -5.4993 -5.4993 -5.4272 -5.4272 -5.3032 -5.3032 1.5511 1.5511 2.0165 2.0165 3.0147 3.0147 3.3776 3.3776 3.5929 3.5929 3.8558 3.8558 4.1054 4.1054 4.5857 4.5857 8.1507 8.1507 8.4467 8.4467 8.9683 8.9683 9.2829 9.2830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1847 0.1609 ( 4122 PWs) bands (ev): -20.9862 -20.9862 -20.9668 -20.9668 -8.0071 -8.0071 -7.8052 -7.8052 -7.2058 -7.2058 -7.0331 -7.0331 -5.5384 -5.5384 -5.5120 -5.5120 -5.3969 -5.3969 -5.3401 -5.3401 1.6607 1.6607 1.8941 1.8941 3.0333 3.0333 3.4554 3.4554 3.5990 3.5990 3.6606 3.6606 4.2064 4.2064 4.5682 4.5682 7.9191 7.9191 8.4661 8.4661 8.9394 8.9394 9.5046 9.5046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1847-0.2240 ( 4133 PWs) bands (ev): -20.9821 -20.9821 -20.9711 -20.9711 -8.0032 -8.0032 -7.8058 -7.8058 -7.1773 -7.1773 -7.0673 -7.0673 -5.5597 -5.5597 -5.5123 -5.5123 -5.4084 -5.4084 -5.3036 -5.3036 1.6356 1.6356 1.8564 1.8564 3.1976 3.1976 3.3730 3.3730 3.4832 3.4832 3.8733 3.8733 4.2384 4.2384 4.4362 4.4362 7.9443 7.9443 8.4521 8.4521 9.0374 9.0374 9.2099 9.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3694-0.0630 ( 4113 PWs) bands (ev): -20.9749 -20.9749 -20.9533 -20.9533 -7.9873 -7.9873 -7.8821 -7.8821 -7.1941 -7.1941 -7.0884 -7.0884 -5.6947 -5.6947 -5.5308 -5.5308 -5.4691 -5.4691 -5.3925 -5.3925 1.6362 1.6362 1.9057 1.9057 3.0860 3.0860 3.4610 3.4610 3.5204 3.5204 3.7181 3.7181 4.4431 4.4431 4.5309 4.5309 8.0819 8.0819 8.6401 8.6401 9.5113 9.5113 9.6456 9.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3694 0.1294 ( 4114 PWs) bands (ev): -20.9726 -20.9726 -20.9557 -20.9557 -8.0213 -8.0213 -7.8302 -7.8302 -7.2867 -7.2867 -6.9979 -6.9979 -5.7488 -5.7488 -5.5881 -5.5881 -5.4425 -5.4425 -5.3176 -5.3176 1.6489 1.6489 1.8779 1.8779 3.0603 3.0603 3.4043 3.4043 3.4781 3.4781 3.7509 3.7509 4.4682 4.4682 4.6344 4.6344 7.6151 7.6151 9.0274 9.0274 9.3331 9.3331 10.1624 10.1624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3694-0.2555 ( 4108 PWs) bands (ev): -20.9675 -20.9675 -20.9608 -20.9608 -8.0457 -8.0457 -7.8030 -7.8030 -7.2525 -7.2525 -7.0380 -7.0380 -5.6843 -5.6843 -5.5973 -5.5973 -5.4993 -5.4993 -5.3193 -5.3193 1.6720 1.6720 1.8077 1.8077 3.2501 3.2501 3.3618 3.3618 3.5430 3.5430 3.9104 3.9104 4.1945 4.1945 4.5653 4.5653 7.4966 7.4966 8.9739 8.9739 9.3954 9.3954 10.1548 10.1548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5541 0.0946 ( 4096 PWs) bands (ev): -20.9658 -20.9658 -20.9500 -20.9500 -7.9574 -7.9574 -7.9550 -7.9550 -7.1561 -7.1561 -7.1258 -7.1258 -5.6961 -5.6961 -5.5780 -5.5780 -5.4924 -5.4924 -5.4791 -5.4791 1.7691 1.7691 1.7970 1.7970 3.1418 3.1418 3.3548 3.3548 3.5167 3.5167 3.6203 3.6203 4.5961 4.5961 4.6278 4.6278 7.9837 7.9837 8.4853 8.4853 10.1954 10.1954 10.2088 10.2088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5541 0.2870 ( 4107 PWs) bands (ev): -20.9635 -20.9635 -20.9524 -20.9524 -8.0955 -8.0955 -7.7608 -7.7608 -7.3203 -7.3203 -6.9913 -6.9913 -5.8369 -5.8369 -5.6318 -5.6318 -5.4762 -5.4762 -5.3144 -5.3144 1.6157 1.6157 1.8065 1.8065 3.1696 3.1696 3.4006 3.4006 3.5317 3.5317 3.8646 3.8646 4.3208 4.3208 4.7330 4.7330 7.3670 7.3670 9.4907 9.4907 9.9701 9.9701 10.2569 10.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0796-0.0315 ( 4117 PWs) bands (ev): -20.9917 -20.9917 -20.9613 -20.9613 -8.0836 -8.0836 -7.6914 -7.6914 -7.2308 -7.2308 -7.0434 -7.0434 -5.5587 -5.5587 -5.4993 -5.4993 -5.4272 -5.4272 -5.3032 -5.3032 1.5511 1.5511 2.0165 2.0165 3.0146 3.0146 3.3777 3.3777 3.5930 3.5930 3.8558 3.8558 4.1054 4.1054 4.5857 4.5857 8.1507 8.1507 8.4467 8.4467 8.9683 8.9683 9.2829 9.2829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0796 0.1609 ( 4122 PWs) bands (ev): -20.9862 -20.9862 -20.9668 -20.9668 -8.0071 -8.0071 -7.8052 -7.8052 -7.2058 -7.2058 -7.0331 -7.0331 -5.5384 -5.5384 -5.5120 -5.5120 -5.3969 -5.3969 -5.3401 -5.3401 1.6607 1.6607 1.8941 1.8941 3.0333 3.0333 3.4554 3.4554 3.5989 3.5989 3.6606 3.6606 4.2065 4.2065 4.5682 4.5682 7.9191 7.9191 8.4661 8.4661 8.9394 8.9394 9.5046 9.5046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0796-0.2240 ( 4133 PWs) bands (ev): -20.9821 -20.9821 -20.9711 -20.9711 -8.0032 -8.0032 -7.8058 -7.8058 -7.1773 -7.1773 -7.0673 -7.0673 -5.5597 -5.5597 -5.5123 -5.5123 -5.4084 -5.4084 -5.3036 -5.3036 1.6356 1.6356 1.8565 1.8565 3.1975 3.1975 3.3731 3.3731 3.4831 3.4831 3.8733 3.8733 4.2384 4.2384 4.4362 4.4362 7.9443 7.9443 8.4520 8.4520 9.0374 9.0374 9.2099 9.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1051-0.0630 ( 4118 PWs) bands (ev): -20.9884 -20.9884 -20.9599 -20.9599 -8.0591 -8.0591 -7.7332 -7.7332 -7.2074 -7.2074 -7.0609 -7.0609 -5.5611 -5.5611 -5.5287 -5.5287 -5.4078 -5.4078 -5.3277 -5.3277 1.6584 1.6584 1.9854 1.9854 3.1101 3.1101 3.3309 3.3309 3.4261 3.4261 3.6832 3.6832 4.2470 4.2470 4.5474 4.5474 8.1281 8.1281 8.5380 8.5380 8.8929 8.8929 9.0095 9.0095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1051 0.1294 ( 4113 PWs) bands (ev): -20.9852 -20.9852 -20.9632 -20.9632 -8.0209 -8.0209 -7.7810 -7.7810 -7.2127 -7.2127 -7.0489 -7.0489 -5.5843 -5.5843 -5.5062 -5.5062 -5.3957 -5.3957 -5.3349 -5.3349 1.6742 1.6742 1.8732 1.8732 3.1727 3.1727 3.4510 3.4510 3.6508 3.6508 3.7204 3.7204 3.9615 3.9615 4.4690 4.4690 7.4878 7.4878 8.8965 8.8965 9.2622 9.2622 9.3527 9.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1051-0.2555 ( 4115 PWs) bands (ev): -20.9775 -20.9775 -20.9710 -20.9710 -7.9617 -7.9617 -7.8555 -7.8555 -7.1782 -7.1782 -7.0689 -7.0689 -5.5750 -5.5750 -5.5176 -5.5176 -5.3956 -5.3956 -5.3326 -5.3326 1.7413 1.7413 1.8489 1.8489 3.1472 3.1472 3.2017 3.2017 3.4747 3.4747 3.8566 3.8566 4.3632 4.3632 4.4138 4.4138 7.6202 7.6202 8.5092 8.5092 9.1583 9.1583 9.2123 9.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2898-0.0946 ( 4110 PWs) bands (ev): -20.9745 -20.9745 -20.9530 -20.9530 -7.9706 -7.9706 -7.8843 -7.8843 -7.2038 -7.2038 -7.0818 -7.0818 -5.6999 -5.6999 -5.5619 -5.5619 -5.4341 -5.4341 -5.3722 -5.3722 1.7752 1.7752 1.8553 1.8553 3.0719 3.0719 3.4593 3.4593 3.4939 3.4939 3.6112 3.6112 4.3336 4.3336 4.4802 4.4802 8.1339 8.1339 8.5026 8.5026 8.8803 8.8803 9.8548 9.8548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2898 0.0979 ( 4096 PWs) bands (ev): -20.9733 -20.9733 -20.9542 -20.9542 -7.9745 -7.9745 -7.8709 -7.8709 -7.2432 -7.2432 -7.0510 -7.0510 -5.7292 -5.7292 -5.5421 -5.5421 -5.4482 -5.4482 -5.3477 -5.3477 1.7719 1.7719 1.8647 1.8647 2.9717 2.9717 3.3884 3.3884 3.5810 3.5810 3.7049 3.7049 4.3125 4.3125 4.5186 4.5186 7.7708 7.7708 8.5602 8.5602 9.3425 9.3425 9.7590 9.7590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2898-0.2870 ( 4100 PWs) bands (ev): -20.9656 -20.9656 -20.9619 -20.9619 -7.9821 -7.9821 -7.8685 -7.8685 -7.2391 -7.2391 -7.0465 -7.0465 -5.6529 -5.6529 -5.5784 -5.5784 -5.4673 -5.4673 -5.3773 -5.3773 1.7887 1.7887 1.8319 1.8319 3.1555 3.1555 3.2545 3.2545 3.5737 3.5737 3.7446 3.7446 4.3298 4.3298 4.4554 4.4554 7.5105 7.5105 8.2441 8.2441 9.5406 9.5406 10.2299 10.2299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6336 0.0630 ( 4120 PWs) bands (ev): -20.9630 -20.9630 -20.9481 -20.9481 -7.9777 -7.9777 -7.9138 -7.9138 -7.2321 -7.2321 -7.0799 -7.0799 -5.7534 -5.7534 -5.6314 -5.6314 -5.4835 -5.4835 -5.4136 -5.4136 1.7106 1.7106 1.8771 1.8771 3.1530 3.1530 3.3785 3.3785 3.5554 3.5554 3.6040 3.6040 4.4338 4.4338 4.5773 4.5773 8.2365 8.2365 8.6142 8.6142 9.2931 9.2931 10.1845 10.1845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6336 0.2555 ( 4113 PWs) bands (ev): -20.9618 -20.9618 -20.9493 -20.9493 -8.0444 -8.0444 -7.8211 -7.8211 -7.2836 -7.2836 -7.0455 -7.0455 -5.8454 -5.8454 -5.5872 -5.5872 -5.5011 -5.5011 -5.3513 -5.3513 1.7480 1.7480 1.7917 1.7917 3.0442 3.0442 3.4328 3.4328 3.5021 3.5021 3.7751 3.7751 4.4202 4.4202 4.6151 4.6151 7.9516 7.9516 9.1092 9.1092 9.4602 9.4602 9.7936 9.7936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6336-0.1294 ( 4111 PWs) bands (ev): -20.9593 -20.9593 -20.9519 -20.9519 -8.0465 -8.0465 -7.8251 -7.8251 -7.3045 -7.3045 -7.0132 -7.0132 -5.7832 -5.7832 -5.6288 -5.6288 -5.5056 -5.5056 -5.3766 -5.3766 1.6912 1.6912 1.8856 1.8856 3.1959 3.1959 3.3094 3.3094 3.5252 3.5252 3.6207 3.6207 4.4189 4.4189 4.6716 4.6716 7.7335 7.7335 8.5912 8.5912 9.9797 9.9797 10.5555 10.5555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4489 0.0315 ( 4121 PWs) bands (ev): -20.9669 -20.9669 -20.9489 -20.9489 -7.9805 -7.9805 -7.8891 -7.8891 -7.2675 -7.2675 -7.0603 -7.0603 -5.7811 -5.7811 -5.6316 -5.6316 -5.4578 -5.4578 -5.3697 -5.3697 1.5507 1.5507 1.9739 1.9739 3.1506 3.1506 3.4024 3.4024 3.5509 3.5509 3.7003 3.7003 4.4998 4.4998 4.5757 4.5757 8.3826 8.3826 8.8903 8.8903 9.5139 9.5139 9.8237 9.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4489 0.2240 ( 4112 PWs) bands (ev): -20.9619 -20.9619 -20.9540 -20.9540 -8.0227 -8.0227 -7.8481 -7.8481 -7.2527 -7.2527 -7.0668 -7.0668 -5.7427 -5.7427 -5.6221 -5.6221 -5.5153 -5.5153 -5.3742 -5.3742 1.7056 1.7056 1.8486 1.8486 3.2143 3.2143 3.3653 3.3653 3.4276 3.4276 3.7509 3.7509 4.4587 4.4587 4.6297 4.6297 7.9777 7.9777 9.0633 9.0633 9.7844 9.7844 10.3339 10.3339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4489-0.1609 ( 4125 PWs) bands (ev): -20.9636 -20.9636 -20.9522 -20.9522 -8.0310 -8.0310 -7.8275 -7.8275 -7.3081 -7.3081 -7.0175 -7.0175 -5.7984 -5.7984 -5.6239 -5.6239 -5.4828 -5.4828 -5.3489 -5.3489 1.5989 1.5989 1.9000 1.9000 3.2551 3.2551 3.4457 3.4457 3.5265 3.5265 3.5907 3.5907 4.4123 4.4123 4.6577 4.6577 7.8621 7.8621 9.2516 9.2516 9.8998 9.8998 10.3659 10.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2642-0.0000 ( 4119 PWs) bands (ev): -20.9813 -20.9813 -20.9555 -20.9555 -8.0102 -8.0102 -7.8183 -7.8183 -7.2480 -7.2480 -7.0462 -7.0462 -5.6979 -5.6979 -5.5553 -5.5553 -5.4187 -5.4187 -5.3206 -5.3206 1.5312 1.5312 2.0314 2.0314 2.9764 2.9764 3.4295 3.4295 3.5020 3.5020 3.8378 3.8378 4.4349 4.4349 4.5762 4.5762 8.5687 8.5687 8.6857 8.6857 8.9717 8.9717 9.3318 9.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2642 0.1924 ( 4112 PWs) bands (ev): -20.9749 -20.9749 -20.9620 -20.9620 -7.9800 -7.9800 -7.8602 -7.8602 -7.2269 -7.2269 -7.0528 -7.0528 -5.6464 -5.6464 -5.5656 -5.5656 -5.4381 -5.4381 -5.3516 -5.3516 1.6346 1.6346 1.8728 1.8728 3.2389 3.2389 3.4426 3.4426 3.5758 3.5758 3.6495 3.6495 4.3943 4.3943 4.4480 4.4480 8.1812 8.1812 8.3278 8.3278 9.5855 9.5856 9.8486 9.8486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2642-0.1924 ( 4112 PWs) bands (ev): -20.9749 -20.9749 -20.9620 -20.9620 -7.9800 -7.9800 -7.8602 -7.8602 -7.2269 -7.2269 -7.0528 -7.0528 -5.6464 -5.6464 -5.5656 -5.5656 -5.4381 -5.4381 -5.3516 -5.3516 1.6346 1.6346 1.8728 1.8728 3.2389 3.2389 3.4427 3.4427 3.5758 3.5758 3.6496 3.6496 4.3942 4.3942 4.4481 4.4481 8.1812 8.1812 8.3278 8.3278 9.5856 9.5856 9.8486 9.8486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1591-0.0630 ( 4113 PWs) bands (ev): -20.9749 -20.9749 -20.9533 -20.9533 -7.9873 -7.9873 -7.8821 -7.8821 -7.1941 -7.1941 -7.0884 -7.0884 -5.6947 -5.6947 -5.5308 -5.5308 -5.4691 -5.4691 -5.3925 -5.3925 1.6362 1.6362 1.9057 1.9057 3.0860 3.0860 3.4610 3.4610 3.5204 3.5204 3.7180 3.7180 4.4430 4.4430 4.5310 4.5310 8.0818 8.0818 8.6401 8.6401 9.5113 9.5113 9.6456 9.6457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1591 0.1294 ( 4114 PWs) bands (ev): -20.9726 -20.9726 -20.9557 -20.9557 -8.0213 -8.0213 -7.8302 -7.8302 -7.2867 -7.2867 -6.9978 -6.9978 -5.7488 -5.7488 -5.5881 -5.5881 -5.4425 -5.4425 -5.3176 -5.3176 1.6488 1.6488 1.8779 1.8779 3.0603 3.0603 3.4044 3.4044 3.4781 3.4781 3.7509 3.7509 4.4682 4.4682 4.6344 4.6344 7.6151 7.6151 9.0274 9.0274 9.3331 9.3331 10.1624 10.1624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1591-0.2555 ( 4108 PWs) bands (ev): -20.9675 -20.9675 -20.9608 -20.9608 -8.0457 -8.0457 -7.8030 -7.8030 -7.2525 -7.2525 -7.0380 -7.0380 -5.6843 -5.6843 -5.5973 -5.5973 -5.4993 -5.4993 -5.3193 -5.3193 1.6719 1.6719 1.8078 1.8078 3.2502 3.2502 3.3617 3.3617 3.5430 3.5430 3.9103 3.9103 4.1945 4.1945 4.5654 4.5654 7.4966 7.4966 8.9739 8.9739 9.3954 9.3954 10.1548 10.1548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0256-0.0946 ( 4110 PWs) bands (ev): -20.9745 -20.9745 -20.9530 -20.9530 -7.9706 -7.9706 -7.8843 -7.8843 -7.2038 -7.2038 -7.0818 -7.0818 -5.6999 -5.6999 -5.5619 -5.5619 -5.4341 -5.4341 -5.3722 -5.3722 1.7752 1.7752 1.8553 1.8553 3.0719 3.0719 3.4593 3.4593 3.4939 3.4939 3.6111 3.6111 4.3335 4.3335 4.4803 4.4803 8.1339 8.1339 8.5025 8.5025 8.8803 8.8803 9.8548 9.8548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0256 0.0979 ( 4096 PWs) bands (ev): -20.9733 -20.9733 -20.9542 -20.9542 -7.9745 -7.9745 -7.8709 -7.8709 -7.2432 -7.2432 -7.0510 -7.0510 -5.7292 -5.7292 -5.5421 -5.5421 -5.4482 -5.4482 -5.3477 -5.3477 1.7718 1.7718 1.8647 1.8647 2.9717 2.9717 3.3884 3.3884 3.5811 3.5811 3.7048 3.7048 4.3124 4.3124 4.5187 4.5187 7.7708 7.7708 8.5601 8.5601 9.3425 9.3425 9.7590 9.7590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0256-0.2870 ( 4100 PWs) bands (ev): -20.9656 -20.9656 -20.9619 -20.9619 -7.9821 -7.9821 -7.8685 -7.8685 -7.2391 -7.2391 -7.0465 -7.0465 -5.6529 -5.6529 -5.5784 -5.5784 -5.4673 -5.4673 -5.3773 -5.3773 1.7888 1.7888 1.8318 1.8318 3.1555 3.1555 3.2546 3.2546 3.5736 3.5736 3.7446 3.7446 4.3299 4.3299 4.4554 4.4554 7.5105 7.5105 8.2440 8.2440 9.5406 9.5406 10.2299 10.2300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2102-0.1261 ( 4090 PWs) bands (ev): -20.9659 -20.9659 -20.9484 -20.9484 -8.0090 -8.0090 -7.8530 -7.8530 -7.2594 -7.2594 -7.0440 -7.0440 -5.7720 -5.7720 -5.6186 -5.6186 -5.4805 -5.4805 -5.3368 -5.3368 1.7875 1.7875 1.9448 1.9448 2.8622 2.8622 3.3868 3.3868 3.5369 3.5369 3.5998 3.5998 4.3715 4.3715 4.5622 4.5622 7.1995 7.1995 9.1430 9.1430 9.5012 9.5012 9.8839 9.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2102 0.0664 ( 4111 PWs) bands (ev): -20.9654 -20.9654 -20.9489 -20.9489 -7.9610 -7.9610 -7.8995 -7.8995 -7.2225 -7.2225 -7.0968 -7.0968 -5.7652 -5.7652 -5.5793 -5.5793 -5.4744 -5.4744 -5.3773 -5.3773 1.8398 1.8398 1.8671 1.8671 2.9780 2.9780 3.3617 3.3617 3.4576 3.4576 3.6885 3.6885 4.3718 4.3718 4.4761 4.4761 7.6308 7.6308 8.3392 8.3392 9.5929 9.5929 10.2031 10.2031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2102-0.3185 ( 4096 PWs) bands (ev): -20.9576 -20.9576 -20.9567 -20.9567 -8.0060 -8.0060 -7.8591 -7.8591 -7.2448 -7.2448 -7.0604 -7.0604 -5.6735 -5.6735 -5.6149 -5.6149 -5.5432 -5.5432 -5.3785 -5.3785 1.7460 1.7460 1.8831 1.8831 3.2015 3.2015 3.2606 3.2606 3.6899 3.6899 3.7417 3.7417 4.0530 4.0530 4.4907 4.4907 6.9029 6.9029 9.1673 9.1673 9.8934 9.8934 10.1180 10.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7132 0.0315 ( 4090 PWs) bands (ev): -20.9574 -20.9574 -20.9444 -20.9444 -8.0535 -8.0535 -7.8165 -7.8165 -7.3012 -7.3012 -7.0352 -7.0352 -5.8356 -5.8356 -5.6446 -5.6446 -5.5229 -5.5229 -5.3623 -5.3623 1.7166 1.7166 1.9858 1.9858 2.8585 2.8585 3.3937 3.3937 3.5567 3.5567 3.6812 3.6812 4.3570 4.3570 4.6068 4.6068 7.2068 7.2068 9.2993 9.2993 10.0285 10.0285 10.3718 10.3718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7132 0.2240 ( 4094 PWs) bands (ev): -20.9561 -20.9561 -20.9457 -20.9457 -8.0080 -8.0080 -7.8696 -7.8696 -7.2486 -7.2486 -7.0945 -7.0945 -5.8305 -5.8305 -5.6351 -5.6351 -5.4941 -5.4941 -5.3932 -5.3932 1.7805 1.7805 1.8771 1.8771 2.9807 2.9807 3.4216 3.4216 3.5065 3.5065 3.6508 3.6508 4.4073 4.4073 4.5093 4.5093 8.0220 8.0220 8.3307 8.3307 9.5779 9.5779 10.1369 10.1370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7132-0.1609 ( 4098 PWs) bands (ev): -20.9527 -20.9527 -20.9491 -20.9491 -8.0088 -8.0088 -7.8803 -7.8803 -7.2630 -7.2630 -7.0637 -7.0637 -5.7318 -5.7318 -5.6718 -5.6718 -5.5374 -5.5374 -5.4225 -5.4225 1.7666 1.7666 1.9344 1.9344 3.0844 3.0844 3.3196 3.3196 3.4381 3.4381 3.6454 3.6454 4.3646 4.3646 4.5969 4.5969 7.3141 7.3141 9.0408 9.0408 9.7843 9.7843 10.3895 10.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5285 0.0000 ( 4123 PWs) bands (ev): -20.9579 -20.9579 -20.9446 -20.9446 -8.0013 -8.0013 -7.8703 -7.8703 -7.3086 -7.3086 -7.0508 -7.0508 -5.7961 -5.7961 -5.7005 -5.7005 -5.4898 -5.4898 -5.3905 -5.3905 1.6261 1.6261 2.0201 2.0201 3.0857 3.0857 3.2704 3.2704 3.5366 3.5366 3.6731 3.6731 4.5177 4.5177 4.5804 4.5804 8.1816 8.1816 9.1555 9.1555 9.4114 9.4114 10.1359 10.1359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5285 0.1924 ( 4102 PWs) bands (ev): -20.9546 -20.9546 -20.9480 -20.9480 -7.9906 -7.9906 -7.8888 -7.8888 -7.2763 -7.2763 -7.0763 -7.0763 -5.7725 -5.7725 -5.7029 -5.7029 -5.4899 -5.4899 -5.4141 -5.4141 1.7081 1.7081 1.9037 1.9037 3.1850 3.1850 3.3365 3.3365 3.5199 3.5199 3.5915 3.5915 4.5048 4.5048 4.5497 4.5497 8.4916 8.4916 8.9899 8.9899 9.3613 9.3613 10.0612 10.0613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5285-0.1924 ( 4102 PWs) bands (ev): -20.9546 -20.9546 -20.9480 -20.9480 -7.9906 -7.9906 -7.8888 -7.8888 -7.2763 -7.2763 -7.0763 -7.0763 -5.7725 -5.7725 -5.7029 -5.7029 -5.4899 -5.4899 -5.4141 -5.4141 1.7081 1.7081 1.9037 1.9037 3.1850 3.1850 3.3365 3.3365 3.5199 3.5199 3.5915 3.5915 4.5048 4.5048 4.5498 4.5498 8.4916 8.4916 8.9899 8.9899 9.3613 9.3613 10.0612 10.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3438-0.0315 ( 4121 PWs) bands (ev): -20.9669 -20.9669 -20.9489 -20.9489 -7.9805 -7.9805 -7.8891 -7.8891 -7.2675 -7.2675 -7.0603 -7.0603 -5.7811 -5.7811 -5.6316 -5.6316 -5.4578 -5.4578 -5.3696 -5.3696 1.5507 1.5507 1.9739 1.9739 3.1506 3.1506 3.4024 3.4024 3.5509 3.5509 3.7003 3.7003 4.4997 4.4997 4.5757 4.5757 8.3825 8.3825 8.8903 8.8903 9.5139 9.5139 9.8237 9.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3438 0.1609 ( 4125 PWs) bands (ev): -20.9636 -20.9636 -20.9522 -20.9522 -8.0310 -8.0310 -7.8275 -7.8275 -7.3081 -7.3081 -7.0175 -7.0175 -5.7984 -5.7984 -5.6239 -5.6239 -5.4828 -5.4828 -5.3489 -5.3489 1.5989 1.5989 1.9000 1.9000 3.2551 3.2551 3.4457 3.4457 3.5265 3.5265 3.5907 3.5907 4.4123 4.4123 4.6578 4.6578 7.8621 7.8621 9.2516 9.2516 9.8998 9.8998 10.3659 10.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3438-0.2240 ( 4112 PWs) bands (ev): -20.9619 -20.9619 -20.9540 -20.9540 -8.0227 -8.0227 -7.8481 -7.8481 -7.2527 -7.2527 -7.0668 -7.0668 -5.7427 -5.7427 -5.6221 -5.6221 -5.5153 -5.5153 -5.3742 -5.3742 1.7056 1.7056 1.8486 1.8486 3.2143 3.2143 3.3652 3.3652 3.4276 3.4276 3.7509 3.7509 4.4587 4.4587 4.6297 4.6297 7.9776 7.9776 9.0633 9.0633 9.7844 9.7844 10.3339 10.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2387 0.0946 ( 4096 PWs) bands (ev): -20.9658 -20.9658 -20.9500 -20.9500 -7.9575 -7.9575 -7.9549 -7.9549 -7.1560 -7.1560 -7.1259 -7.1259 -5.6961 -5.6961 -5.5780 -5.5780 -5.4924 -5.4924 -5.4791 -5.4791 1.7690 1.7690 1.7971 1.7971 3.1419 3.1419 3.3547 3.3547 3.5168 3.5168 3.6202 3.6202 4.5960 4.5960 4.6280 4.6280 7.9836 7.9836 8.4853 8.4853 10.1954 10.1954 10.2087 10.2087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2387 0.2870 ( 4107 PWs) bands (ev): -20.9635 -20.9635 -20.9524 -20.9524 -8.0955 -8.0955 -7.7608 -7.7608 -7.3203 -7.3203 -6.9913 -6.9913 -5.8369 -5.8369 -5.6318 -5.6318 -5.4762 -5.4762 -5.3144 -5.3144 1.6157 1.6157 1.8066 1.8066 3.1697 3.1697 3.4006 3.4006 3.5317 3.5317 3.8646 3.8646 4.3208 4.3208 4.7330 4.7330 7.3669 7.3669 9.4907 9.4907 9.9701 9.9701 10.2569 10.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4234 0.0630 ( 4120 PWs) bands (ev): -20.9630 -20.9630 -20.9481 -20.9481 -7.9777 -7.9777 -7.9138 -7.9138 -7.2320 -7.2320 -7.0799 -7.0799 -5.7534 -5.7534 -5.6314 -5.6314 -5.4835 -5.4835 -5.4135 -5.4135 1.7106 1.7106 1.8771 1.8771 3.1531 3.1531 3.3785 3.3785 3.5555 3.5555 3.6039 3.6039 4.4337 4.4337 4.5775 4.5775 8.2365 8.2365 8.6142 8.6142 9.2931 9.2931 10.1845 10.1845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4234 0.2555 ( 4113 PWs) bands (ev): -20.9618 -20.9618 -20.9493 -20.9493 -8.0444 -8.0444 -7.8211 -7.8211 -7.2836 -7.2836 -7.0455 -7.0455 -5.8454 -5.8454 -5.5872 -5.5872 -5.5011 -5.5011 -5.3513 -5.3513 1.7480 1.7480 1.7917 1.7917 3.0442 3.0442 3.4329 3.4329 3.5020 3.5020 3.7750 3.7750 4.4202 4.4202 4.6152 4.6152 7.9516 7.9516 9.1091 9.1091 9.4602 9.4602 9.7936 9.7936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4234-0.1294 ( 4111 PWs) bands (ev): -20.9593 -20.9593 -20.9519 -20.9519 -8.0465 -8.0465 -7.8251 -7.8251 -7.3045 -7.3045 -7.0132 -7.0132 -5.7832 -5.7832 -5.6288 -5.6288 -5.5056 -5.5056 -5.3766 -5.3766 1.6912 1.6912 1.8856 1.8856 3.1959 3.1959 3.3094 3.3094 3.5252 3.5252 3.6206 3.6206 4.4189 4.4189 4.6716 4.6716 7.7335 7.7335 8.5912 8.5912 9.9797 9.9797 10.5555 10.5555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6081 0.0315 ( 4090 PWs) bands (ev): -20.9574 -20.9574 -20.9444 -20.9444 -8.0535 -8.0535 -7.8165 -7.8165 -7.3012 -7.3012 -7.0352 -7.0352 -5.8356 -5.8356 -5.6446 -5.6446 -5.5229 -5.5229 -5.3623 -5.3623 1.7167 1.7167 1.9858 1.9858 2.8585 2.8585 3.3938 3.3938 3.5567 3.5567 3.6812 3.6812 4.3571 4.3571 4.6068 4.6068 7.2068 7.2068 9.2992 9.2992 10.0286 10.0286 10.3718 10.3718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6081 0.2240 ( 4094 PWs) bands (ev): -20.9561 -20.9561 -20.9457 -20.9457 -8.0080 -8.0080 -7.8696 -7.8696 -7.2486 -7.2486 -7.0945 -7.0945 -5.8305 -5.8305 -5.6351 -5.6351 -5.4941 -5.4941 -5.3932 -5.3932 1.7805 1.7805 1.8771 1.8771 2.9807 2.9807 3.4217 3.4217 3.5065 3.5065 3.6508 3.6508 4.4072 4.4072 4.5094 4.5094 8.0220 8.0220 8.3307 8.3307 9.5778 9.5778 10.1370 10.1370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6081-0.1609 ( 4098 PWs) bands (ev): -20.9527 -20.9527 -20.9491 -20.9491 -8.0088 -8.0088 -7.8803 -7.8803 -7.2630 -7.2630 -7.0637 -7.0637 -5.7318 -5.7318 -5.6718 -5.6718 -5.5375 -5.5375 -5.4225 -5.4225 1.7666 1.7666 1.9345 1.9345 3.0843 3.0843 3.3197 3.3197 3.4379 3.4379 3.6455 3.6455 4.3645 4.3645 4.5970 4.5970 7.3141 7.3141 9.0408 9.0408 9.7843 9.7843 10.3896 10.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3154 0.1891 ( 4064 PWs) bands (ev): -20.9545 -20.9545 -20.9426 -20.9426 -8.1135 -8.1135 -7.7402 -7.7402 -7.3315 -7.3315 -7.0093 -7.0093 -5.8937 -5.8937 -5.6772 -5.6772 -5.5209 -5.5209 -5.3219 -5.3219 1.6617 1.6617 1.9859 1.9859 2.7339 2.7339 3.5530 3.5530 3.6894 3.6894 3.7916 3.7916 4.0802 4.0802 4.6272 4.6272 6.6417 6.6417 10.1279 10.1279 10.3366 10.3366 10.4559 10.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3154 0.3816 ( 4087 PWs) bands (ev): -20.9515 -20.9515 -20.9456 -20.9456 -8.0372 -8.0372 -7.8581 -7.8581 -7.2389 -7.2389 -7.0869 -7.0869 -5.7895 -5.7895 -5.6566 -5.6566 -5.5379 -5.5379 -5.4142 -5.4142 1.7793 1.7793 1.9498 1.9498 2.9479 2.9479 3.3899 3.3899 3.4828 3.4828 3.5366 3.5366 4.3894 4.3894 4.6085 4.6085 7.1805 7.1805 8.5786 8.5786 10.5611 10.5611 10.5718 10.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.6575 ev ! total energy = -175.26442502 Ry Harris-Foulkes estimate = -175.26442502 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -22.37276678 Ry hartree contribution = 26.17259971 Ry xc contribution = -58.82341559 Ry ewald contribution = -120.24084236 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BaC2.save init_run : 1.75s CPU 2.03s WALL ( 1 calls) electrons : 44.41s CPU 48.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.48s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 37.75s CPU 40.87s WALL ( 9 calls) sum_band : 5.94s CPU 6.03s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.64s CPU 0.67s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 1064 calls) cegterg : 36.04s CPU 36.60s WALL ( 504 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.27s WALL ( 504 calls) addusdens : 0.46s CPU 0.47s WALL ( 9 calls) Called by *egterg: h_psi : 22.14s CPU 22.57s WALL ( 2281 calls) s_psi : 1.28s CPU 1.28s WALL ( 2281 calls) g_psi : 0.04s CPU 0.06s WALL ( 1721 calls) cdiaghg : 10.04s CPU 10.30s WALL ( 2225 calls) cegterg:over : 1.04s CPU 1.09s WALL ( 1721 calls) cegterg:upda : 1.13s CPU 1.05s WALL ( 1721 calls) cegterg:last : 0.41s CPU 0.34s WALL ( 504 calls) cdiaghg:chol : 0.62s CPU 0.61s WALL ( 2225 calls) cdiaghg:inve : 0.31s CPU 0.31s WALL ( 2225 calls) cdiaghg:para : 0.53s CPU 0.60s WALL ( 4450 calls) Called by h_psi: h_psi:vloc : 18.86s CPU 19.24s WALL ( 2281 calls) h_psi:vnl : 3.21s CPU 3.26s WALL ( 2281 calls) add_vuspsi : 1.52s CPU 1.52s WALL ( 2281 calls) General routines calbec : 2.16s CPU 2.21s WALL ( 2785 calls) fft : 0.11s CPU 0.10s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 20.34s CPU 20.80s WALL ( 299900 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 8.38s CPU 8.41s WALL ( 300270 calls) PWSCF : 49.45s CPU 58.30s WALL This run was terminated on: 16: 8:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=