Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:29 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 46 41 13 1206 995 177 Max 47 42 14 1209 1015 181 Sum 1683 1481 471 43465 36265 6455 bravais-lattice index = 14 lattice parameter (alat) = 12.8421 a.u. unit-cell volume = 833.6704 (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 = 212.0000 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)= 12.842145 celldm(2)= 1.000000 celldm(3)= 0.650405 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.796074 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.796074 0.605199 0.000000 ) a(3) = ( 0.000000 0.000000 0.650405 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.315393 -0.000000 ) b(2) = ( 0.000000 1.652349 -0.000000 ) b(3) = ( 0.000000 0.000000 1.537505 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3252023 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3252023 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 80 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2562508), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.5125016), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.7687523), wk = 0.0046296 k( 5) = ( 0.0000000 0.2753915 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.2753915 0.2562508), wk = 0.0185185 k( 7) = ( 0.0000000 0.2753915 0.5125016), wk = 0.0185185 k( 8) = ( 0.0000000 0.2753915 -0.7687523), wk = 0.0092593 k( 9) = ( 0.0000000 0.5507831 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.5507831 0.2562508), wk = 0.0185185 k( 11) = ( 0.0000000 0.5507831 0.5125016), wk = 0.0185185 k( 12) = ( 0.0000000 0.5507831 -0.7687523), wk = 0.0092593 k( 13) = ( 0.0000000 -0.8261746 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.8261746 0.2562508), wk = 0.0092593 k( 15) = ( 0.0000000 -0.8261746 0.5125016), wk = 0.0092593 k( 16) = ( 0.0000000 -0.8261746 -0.7687523), wk = 0.0046296 k( 17) = ( 0.1666667 0.2192321 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.2192321 0.2562508), wk = 0.0185185 k( 19) = ( 0.1666667 0.2192321 0.5125016), wk = 0.0185185 k( 20) = ( 0.1666667 0.2192321 -0.7687523), wk = 0.0092593 k( 21) = ( 0.1666667 0.4946237 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.4946237 0.2562508), wk = 0.0185185 k( 23) = ( 0.1666667 0.4946237 0.5125016), wk = 0.0185185 k( 24) = ( 0.1666667 0.4946237 -0.7687523), wk = 0.0092593 k( 25) = ( 0.1666667 0.7700152 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.7700152 0.2562508), wk = 0.0185185 k( 27) = ( 0.1666667 0.7700152 0.5125016), wk = 0.0185185 k( 28) = ( 0.1666667 0.7700152 -0.7687523), wk = 0.0092593 k( 29) = ( 0.1666667 -0.6069425 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.6069425 0.2562508), wk = 0.0185185 k( 31) = ( 0.1666667 -0.6069425 0.5125016), wk = 0.0185185 k( 32) = ( 0.1666667 -0.6069425 -0.7687523), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3315510 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3315510 0.2562508), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3315510 0.5125016), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3315510 -0.7687523), wk = 0.0092593 k( 37) = ( 0.1666667 -0.0561594 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.0561594 0.2562508), wk = 0.0185185 k( 39) = ( 0.1666667 -0.0561594 0.5125016), wk = 0.0185185 k( 40) = ( 0.1666667 -0.0561594 -0.7687523), wk = 0.0092593 k( 41) = ( 0.3333333 0.4384642 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.4384642 0.2562508), wk = 0.0185185 k( 43) = ( 0.3333333 0.4384642 0.5125016), wk = 0.0185185 k( 44) = ( 0.3333333 0.4384642 -0.7687523), wk = 0.0092593 k( 45) = ( 0.3333333 0.7138558 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.7138558 0.2562508), wk = 0.0185185 k( 47) = ( 0.3333333 0.7138558 0.5125016), wk = 0.0185185 k( 48) = ( 0.3333333 0.7138558 -0.7687523), wk = 0.0092593 k( 49) = ( 0.3333333 0.9892473 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.9892473 0.2562508), wk = 0.0185185 k( 51) = ( 0.3333333 0.9892473 0.5125016), wk = 0.0185185 k( 52) = ( 0.3333333 0.9892473 -0.7687523), wk = 0.0092593 k( 53) = ( 0.3333333 -0.3877104 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.3877104 0.2562508), wk = 0.0185185 k( 55) = ( 0.3333333 -0.3877104 0.5125016), wk = 0.0185185 k( 56) = ( 0.3333333 -0.3877104 -0.7687523), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1123188 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1123188 0.2562508), wk = 0.0185185 k( 59) = ( 0.3333333 -0.1123188 0.5125016), wk = 0.0185185 k( 60) = ( 0.3333333 -0.1123188 -0.7687523), wk = 0.0092593 k( 61) = ( 0.3333333 0.1630727 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 0.1630727 0.2562508), wk = 0.0185185 k( 63) = ( 0.3333333 0.1630727 0.5125016), wk = 0.0185185 k( 64) = ( 0.3333333 0.1630727 -0.7687523), wk = 0.0092593 k( 65) = ( -0.5000000 -0.6576964 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.6576964 0.2562508), wk = 0.0092593 k( 67) = ( -0.5000000 -0.6576964 0.5125016), wk = 0.0092593 k( 68) = ( -0.5000000 -0.6576964 -0.7687523), wk = 0.0046296 k( 69) = ( -0.5000000 -0.3823048 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 -0.3823048 0.2562508), wk = 0.0185185 k( 71) = ( -0.5000000 -0.3823048 0.5125016), wk = 0.0185185 k( 72) = ( -0.5000000 -0.3823048 -0.7687523), wk = 0.0092593 k( 73) = ( -0.5000000 -0.1069133 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 -0.1069133 0.2562508), wk = 0.0185185 k( 75) = ( -0.5000000 -0.1069133 0.5125016), wk = 0.0185185 k( 76) = ( -0.5000000 -0.1069133 -0.7687523), wk = 0.0092593 k( 77) = ( -0.5000000 -1.4838710 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -1.4838710 0.2562508), wk = 0.0092593 k( 79) = ( -0.5000000 -1.4838710 0.5125016), wk = 0.0092593 k( 80) = ( -0.5000000 -1.4838710 -0.7687523), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 17) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 41) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0185185 k( 43) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 45) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 47) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 49) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 56) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 65) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 69) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0185185 k( 71) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 72) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 73) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0185185 k( 75) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 76) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 43465 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 36265 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 272, 48) NL pseudopotentials 0.28 Mb ( 136, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1209) G-vector shells 0.00 Mb ( 613) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 272, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 39.99787, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 41.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 20.3 secs total energy = -311.77538554 Ry Harris-Foulkes estimate = -312.12884199 Ry estimated scf accuracy < 0.47036671 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 3.1 total cpu time spent up to now is 32.7 secs total energy = -311.85491875 Ry Harris-Foulkes estimate = -312.19117885 Ry estimated scf accuracy < 0.74713903 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.0 total cpu time spent up to now is 43.0 secs total energy = -312.00815698 Ry Harris-Foulkes estimate = -312.01291865 Ry estimated scf accuracy < 0.01152510 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-05, avg # of iterations = 3.4 total cpu time spent up to now is 55.4 secs total energy = -312.01119852 Ry Harris-Foulkes estimate = -312.01196360 Ry estimated scf accuracy < 0.00216680 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-06, avg # of iterations = 2.3 total cpu time spent up to now is 65.9 secs total energy = -312.01148297 Ry Harris-Foulkes estimate = -312.01155847 Ry estimated scf accuracy < 0.00017268 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-07, avg # of iterations = 2.2 total cpu time spent up to now is 76.6 secs total energy = -312.01151857 Ry Harris-Foulkes estimate = -312.01151924 Ry estimated scf accuracy < 0.00000309 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-09, avg # of iterations = 3.0 total cpu time spent up to now is 90.4 secs total energy = -312.01152047 Ry Harris-Foulkes estimate = -312.01152045 Ry estimated scf accuracy < 0.00000058 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 2.0 total cpu time spent up to now is 101.4 secs total energy = -312.01152053 Ry Harris-Foulkes estimate = -312.01152055 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.2 total cpu time spent up to now is 112.0 secs total energy = -312.01152055 Ry Harris-Foulkes estimate = -312.01152056 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-11, avg # of iterations = 2.5 total cpu time spent up to now is 122.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4509 PWs) bands (ev): -11.7732 -11.7732 -11.7671 -11.7671 -11.7567 -11.7567 -11.7520 -11.7520 -9.2695 -9.2695 -9.2174 -9.2174 -9.2159 -9.2159 -9.2054 -9.2054 -9.1891 -9.1891 -9.1510 -9.1510 -6.6352 -6.6352 -5.1114 -5.1114 -1.1818 -1.1818 -0.0419 -0.0419 2.2722 2.2722 3.2449 3.2449 3.6312 3.6312 4.4541 4.4541 4.7167 4.7167 5.4515 5.4515 9.0801 9.0801 9.9373 9.9373 10.7408 10.7408 11.0148 11.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2563 ( 4510 PWs) bands (ev): -11.7726 -11.7726 -11.7674 -11.7674 -11.7553 -11.7553 -11.7513 -11.7513 -9.2629 -9.2629 -9.2200 -9.2200 -9.2144 -9.2144 -9.2029 -9.2029 -9.1877 -9.1877 -9.1553 -9.1553 -6.5056 -6.5056 -5.1376 -5.1376 -1.3847 -1.3847 -0.3379 -0.3379 2.4253 2.4253 3.4939 3.4939 3.8157 3.8157 4.6286 4.6286 4.9252 4.9252 5.2924 5.2924 8.5417 8.5417 9.4683 9.4683 10.1072 10.1072 10.4790 10.4790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5125 ( 4528 PWs) bands (ev): -11.7713 -11.7713 -11.7684 -11.7684 -11.7521 -11.7521 -11.7500 -11.7500 -9.2484 -9.2484 -9.2263 -9.2263 -9.2103 -9.2103 -9.1999 -9.1999 -9.1833 -9.1833 -9.1652 -9.1652 -6.1483 -6.1483 -5.2959 -5.2959 -1.6470 -1.6470 -0.9714 -0.9714 2.8806 2.8806 3.9248 3.9248 4.2487 4.2487 4.8900 4.8900 4.9930 4.9930 5.4517 5.4517 7.5305 7.5305 8.3062 8.3062 8.9466 8.9466 9.5953 9.5953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7688 ( 4510 PWs) bands (ev): -11.7698 -11.7698 -11.7698 -11.7698 -11.7500 -11.7500 -11.7500 -11.7500 -9.2355 -9.2355 -9.2355 -9.2355 -9.2034 -9.2034 -9.2034 -9.2034 -9.1753 -9.1753 -9.1753 -9.1753 -5.6769 -5.6769 -5.6769 -5.6769 -1.5108 -1.5108 -1.5108 -1.5108 3.5343 3.5343 3.5343 3.5343 4.7756 4.7756 4.7756 4.7756 5.4114 5.4114 5.4114 5.4114 7.3481 7.3481 7.3481 7.3481 8.7652 8.7652 8.7652 8.7652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2754-0.0000 ( 4516 PWs) bands (ev): -11.7726 -11.7726 -11.7672 -11.7672 -11.7556 -11.7556 -11.7507 -11.7507 -9.2629 -9.2629 -9.2171 -9.2171 -9.2137 -9.2137 -9.2053 -9.2053 -9.1884 -9.1884 -9.1549 -9.1549 -6.4973 -6.4973 -5.1380 -5.1380 -1.3742 -1.3742 -0.3690 -0.3690 2.4953 2.4953 3.4530 3.4530 3.8105 3.8105 4.6645 4.6645 4.9277 4.9277 5.3787 5.3787 8.3024 8.3024 9.4315 9.4315 9.9639 9.9639 10.5350 10.5350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2754 0.2563 ( 4531 PWs) bands (ev): -11.7725 -11.7725 -11.7679 -11.7679 -11.7541 -11.7541 -11.7502 -11.7502 -9.2606 -9.2606 -9.2212 -9.2212 -9.2133 -9.2133 -9.2001 -9.2001 -9.1876 -9.1876 -9.1590 -9.1590 -6.3709 -6.3709 -5.1542 -5.1542 -1.4525 -1.4525 -0.5368 -0.5368 2.6046 2.6046 3.0418 3.0418 4.2410 4.2410 4.5044 4.5044 5.2603 5.2603 5.3142 5.3142 7.9906 7.9906 8.7488 8.7488 9.7606 9.7606 10.4063 10.4063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2754 0.5125 ( 4533 PWs) bands (ev): -11.7724 -11.7724 -11.7692 -11.7692 -11.7513 -11.7513 -11.7492 -11.7492 -9.2561 -9.2561 -9.2301 -9.2301 -9.2102 -9.2102 -9.1936 -9.1936 -9.1828 -9.1828 -9.1678 -9.1678 -6.0302 -6.0302 -5.2759 -5.2759 -1.5548 -1.5548 -0.9681 -0.9681 2.8672 2.8672 3.1919 3.1919 4.1730 4.1730 4.5576 4.5576 4.8641 4.8641 5.3527 5.3527 7.8454 7.8454 8.1221 8.1221 9.6010 9.6010 10.0766 10.0767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2754-0.7688 ( 4522 PWs) bands (ev): -11.7724 -11.7724 -11.7698 -11.7698 -11.7499 -11.7499 -11.7488 -11.7488 -9.2540 -9.2540 -9.2345 -9.2345 -9.2088 -9.2088 -9.1907 -9.1907 -9.1769 -9.1769 -9.1746 -9.1746 -5.6009 -5.6009 -5.5994 -5.5994 -1.4009 -1.4009 -1.3995 -1.3995 3.2984 3.2984 3.4433 3.4433 4.0147 4.0147 4.1412 4.1412 4.9019 4.9019 4.9891 4.9891 8.0150 8.0150 8.1234 8.1234 9.4788 9.4788 9.6831 9.6831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5508-0.0000 ( 4551 PWs) bands (ev): -11.7712 -11.7712 -11.7680 -11.7680 -11.7531 -11.7531 -11.7481 -11.7481 -9.2484 -9.2484 -9.2221 -9.2221 -9.2096 -9.2096 -9.2029 -9.2029 -9.1834 -9.1834 -9.1637 -9.1637 -6.1231 -6.1231 -5.2839 -5.2839 -1.6822 -1.6822 -1.0125 -1.0125 3.1231 3.1231 4.0082 4.0082 4.2485 4.2485 4.8971 4.8971 5.0436 5.0436 5.4889 5.4889 7.2057 7.2057 8.3047 8.3047 8.8617 8.8617 9.5156 9.5156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5508 0.2563 ( 4542 PWs) bands (ev): -11.7725 -11.7725 -11.7688 -11.7688 -11.7523 -11.7523 -11.7477 -11.7477 -9.2559 -9.2559 -9.2284 -9.2284 -9.2107 -9.2107 -9.1940 -9.1940 -9.1827 -9.1827 -9.1667 -9.1667 -6.0131 -6.0131 -5.2665 -5.2665 -1.5868 -1.5868 -0.9875 -0.9875 2.8742 2.8742 3.3286 3.3286 4.1721 4.1721 4.7121 4.7121 4.8656 4.8656 5.3626 5.3626 7.7486 7.7486 7.9848 7.9848 9.0922 9.0922 9.9690 9.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5508 0.5125 ( 4528 PWs) bands (ev): -11.7745 -11.7745 -11.7712 -11.7712 -11.7501 -11.7501 -11.7472 -11.7472 -9.2659 -9.2659 -9.2476 -9.2476 -9.2029 -9.2029 -9.1912 -9.1912 -9.1758 -9.1758 -9.1701 -9.1701 -5.7365 -5.7365 -5.2793 -5.2793 -1.3601 -1.3601 -0.9914 -0.9914 2.2600 2.2600 3.2054 3.2054 3.6560 3.6560 3.8754 3.8754 4.5615 4.5615 4.8346 4.8346 8.3435 8.3435 8.9717 8.9717 9.7052 9.7052 10.2700 10.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5508-0.7688 ( 4538 PWs) bands (ev): -11.7752 -11.7752 -11.7728 -11.7728 -11.7484 -11.7484 -11.7475 -11.7475 -9.2696 -9.2696 -9.2572 -9.2572 -9.1997 -9.1997 -9.1924 -9.1924 -9.1715 -9.1715 -9.1702 -9.1702 -5.4403 -5.4403 -5.4389 -5.4389 -1.1299 -1.1299 -1.1276 -1.1276 2.4066 2.4066 2.4617 2.4617 3.7581 3.7581 3.7633 3.7633 4.3003 4.3003 4.3868 4.3868 8.9691 8.9691 9.1740 9.1740 10.0763 10.0763 10.1669 10.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8262 0.0000 ( 4528 PWs) bands (ev): -11.7701 -11.7701 -11.7690 -11.7690 -11.7518 -11.7518 -11.7469 -11.7469 -9.2352 -9.2352 -9.2331 -9.2331 -9.2062 -9.2062 -9.2014 -9.2014 -9.1773 -9.1773 -9.1709 -9.1709 -5.6699 -5.6699 -5.6231 -5.6231 -1.7510 -1.7510 -1.3837 -1.3837 3.9122 3.9122 3.9816 3.9816 4.6608 4.6608 4.7220 4.7220 5.2535 5.2535 5.3115 5.3115 7.2550 7.2550 7.3129 7.3129 8.5289 8.5289 8.8733 8.8733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8262 0.2563 ( 4534 PWs) bands (ev): -11.7727 -11.7727 -11.7691 -11.7691 -11.7514 -11.7514 -11.7464 -11.7464 -9.2532 -9.2532 -9.2334 -9.2334 -9.2102 -9.2102 -9.1898 -9.1898 -9.1777 -9.1777 -9.1720 -9.1720 -5.5974 -5.5974 -5.5561 -5.5561 -1.6138 -1.6138 -1.2709 -1.2709 3.3939 3.3939 3.5398 3.5398 4.0497 4.0497 4.3269 4.3269 4.8891 4.8891 5.0883 5.0883 7.7020 7.7020 7.9842 7.9842 8.9949 8.9949 9.5941 9.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8262 0.5125 ( 4548 PWs) bands (ev): -11.7755 -11.7755 -11.7723 -11.7723 -11.7495 -11.7495 -11.7462 -11.7462 -9.2695 -9.2695 -9.2567 -9.2567 -9.2019 -9.2019 -9.1897 -9.1897 -9.1723 -9.1723 -9.1692 -9.1692 -5.4438 -5.4438 -5.4189 -5.4189 -1.2629 -1.2629 -1.0205 -1.0205 2.3672 2.3672 2.4647 2.4647 3.7417 3.7417 3.7964 3.7964 4.4109 4.4109 4.5037 4.5037 8.5857 8.5857 9.1799 9.1799 9.7766 9.7766 10.3147 10.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8262-0.7688 ( 4532 PWs) bands (ev): -11.7755 -11.7755 -11.7755 -11.7755 -11.7472 -11.7472 -11.7472 -11.7472 -9.2721 -9.2721 -9.2721 -9.2721 -9.1957 -9.1957 -9.1957 -9.1957 -9.1673 -9.1673 -9.1673 -9.1673 -5.3552 -5.3552 -5.3552 -5.3552 -0.9520 -0.9520 -0.9520 -0.9520 1.9666 1.9666 1.9666 1.9666 3.3803 3.3803 3.3803 3.3803 4.4535 4.4535 4.4535 4.4535 9.1544 9.1544 9.1544 9.1544 10.3666 10.3666 10.3666 10.3666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2192-0.0000 ( 4516 PWs) bands (ev): -11.7726 -11.7726 -11.7672 -11.7672 -11.7556 -11.7556 -11.7507 -11.7507 -9.2629 -9.2629 -9.2171 -9.2171 -9.2137 -9.2137 -9.2053 -9.2053 -9.1884 -9.1884 -9.1549 -9.1549 -6.4973 -6.4973 -5.1380 -5.1380 -1.3742 -1.3742 -0.3690 -0.3690 2.4953 2.4953 3.4530 3.4530 3.8105 3.8105 4.6645 4.6645 4.9277 4.9277 5.3787 5.3787 8.3024 8.3024 9.4315 9.4315 9.9639 9.9640 10.5350 10.5356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2192 0.2563 ( 4531 PWs) bands (ev): -11.7725 -11.7725 -11.7679 -11.7679 -11.7541 -11.7541 -11.7502 -11.7502 -9.2606 -9.2606 -9.2212 -9.2212 -9.2133 -9.2133 -9.2001 -9.2001 -9.1876 -9.1876 -9.1590 -9.1590 -6.3709 -6.3709 -5.1542 -5.1542 -1.4525 -1.4525 -0.5368 -0.5368 2.6046 2.6046 3.0418 3.0418 4.2410 4.2410 4.5044 4.5044 5.2603 5.2603 5.3142 5.3142 7.9906 7.9906 8.7488 8.7488 9.7606 9.7606 10.4063 10.4064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2192 0.5125 ( 4533 PWs) bands (ev): -11.7724 -11.7724 -11.7692 -11.7692 -11.7513 -11.7513 -11.7492 -11.7492 -9.2561 -9.2561 -9.2301 -9.2301 -9.2102 -9.2102 -9.1936 -9.1936 -9.1828 -9.1828 -9.1678 -9.1678 -6.0302 -6.0302 -5.2759 -5.2759 -1.5548 -1.5548 -0.9681 -0.9681 2.8672 2.8672 3.1919 3.1919 4.1730 4.1730 4.5576 4.5576 4.8641 4.8641 5.3527 5.3527 7.8454 7.8454 8.1221 8.1221 9.6010 9.6010 10.0766 10.0767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2192-0.7688 ( 4522 PWs) bands (ev): -11.7724 -11.7724 -11.7698 -11.7698 -11.7499 -11.7499 -11.7488 -11.7488 -9.2540 -9.2540 -9.2345 -9.2345 -9.2088 -9.2088 -9.1907 -9.1907 -9.1769 -9.1769 -9.1746 -9.1746 -5.6009 -5.6009 -5.5994 -5.5994 -1.4009 -1.4009 -1.3995 -1.3995 3.2984 3.2984 3.4433 3.4433 4.0147 4.0147 4.1412 4.1412 4.9019 4.9019 4.9891 4.9891 8.0150 8.0150 8.1234 8.1234 9.4788 9.4788 9.6831 9.6831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4946-0.0000 ( 4543 PWs) bands (ev): -11.7713 -11.7713 -11.7679 -11.7679 -11.7513 -11.7513 -11.7502 -11.7502 -9.2476 -9.2476 -9.2219 -9.2219 -9.2098 -9.2098 -9.2045 -9.2045 -9.1846 -9.1846 -9.1625 -9.1625 -6.1380 -6.1380 -5.2687 -5.2687 -1.5295 -1.5295 -1.1355 -1.1355 2.8985 2.8985 3.9895 3.9895 4.3026 4.3026 4.9263 4.9263 5.1191 5.1191 5.5073 5.5073 7.1031 7.1031 8.3528 8.3528 8.9024 8.9024 9.4834 9.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4946 0.2563 ( 4537 PWs) bands (ev): -11.7725 -11.7725 -11.7687 -11.7687 -11.7511 -11.7511 -11.7491 -11.7491 -9.2552 -9.2552 -9.2294 -9.2294 -9.2102 -9.2102 -9.1943 -9.1943 -9.1840 -9.1840 -9.1659 -9.1659 -6.0268 -6.0268 -5.2538 -5.2538 -1.4444 -1.4444 -1.0942 -1.0942 2.8177 2.8177 3.1502 3.1502 4.2314 4.2314 4.7447 4.7447 4.9063 4.9063 5.3577 5.3577 7.6709 7.6709 8.0077 8.0077 9.1466 9.1466 10.2534 10.2534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4946 0.5125 ( 4547 PWs) bands (ev): -11.7743 -11.7743 -11.7712 -11.7712 -11.7497 -11.7497 -11.7479 -11.7479 -9.2659 -9.2659 -9.2479 -9.2479 -9.2021 -9.2021 -9.1918 -9.1918 -9.1763 -9.1763 -9.1701 -9.1701 -5.7461 -5.7461 -5.2734 -5.2734 -1.2568 -1.2568 -1.0437 -1.0437 2.2455 2.2455 3.1160 3.1160 3.6490 3.6490 3.8967 3.8967 4.5140 4.5140 4.7521 4.7521 8.4034 8.4034 9.0883 9.0883 9.7221 9.7221 10.5325 10.5325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4946-0.7688 ( 4532 PWs) bands (ev): -11.7747 -11.7747 -11.7731 -11.7731 -11.7481 -11.7481 -11.7481 -11.7481 -9.2702 -9.2702 -9.2568 -9.2568 -9.1979 -9.1979 -9.1937 -9.1937 -9.1737 -9.1737 -9.1688 -9.1688 -5.4432 -5.4432 -5.4414 -5.4414 -1.0998 -1.0998 -1.0980 -1.0980 2.3853 2.3853 2.4733 2.4733 3.7693 3.7693 3.8232 3.8232 4.1407 4.1407 4.2188 4.2188 9.1858 9.1858 9.2234 9.2234 10.1945 10.1945 10.6174 10.6175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7700-0.0000 ( 4527 PWs) bands (ev): -11.7700 -11.7700 -11.7691 -11.7691 -11.7519 -11.7519 -11.7468 -11.7468 -9.2369 -9.2369 -9.2308 -9.2308 -9.2074 -9.2074 -9.2008 -9.2008 -9.1776 -9.1776 -9.1705 -9.1705 -5.6712 -5.6712 -5.6217 -5.6217 -1.7661 -1.7661 -1.3645 -1.3645 3.6111 3.6111 4.3529 4.3529 4.6542 4.6542 4.7316 4.7316 5.2449 5.2449 5.2984 5.2984 7.1106 7.1106 7.3956 7.3956 8.4802 8.4802 8.7663 8.7663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7700 0.2563 ( 4544 PWs) bands (ev): -11.7727 -11.7727 -11.7691 -11.7691 -11.7515 -11.7515 -11.7464 -11.7464 -9.2528 -9.2528 -9.2343 -9.2343 -9.2095 -9.2095 -9.1899 -9.1899 -9.1778 -9.1778 -9.1720 -9.1720 -5.5985 -5.5985 -5.5549 -5.5549 -1.6273 -1.6273 -1.2539 -1.2539 3.3256 3.3256 3.5371 3.5371 4.0188 4.0188 4.4727 4.4727 4.8900 4.8900 5.1011 5.1011 7.4781 7.4781 8.0283 8.0283 9.0508 9.0508 9.6643 9.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7700 0.5125 ( 4552 PWs) bands (ev): -11.7756 -11.7756 -11.7722 -11.7722 -11.7497 -11.7497 -11.7460 -11.7460 -9.2692 -9.2692 -9.2572 -9.2572 -9.2020 -9.2020 -9.1888 -9.1888 -9.1743 -9.1743 -9.1680 -9.1680 -5.4444 -5.4444 -5.4182 -5.4182 -1.2711 -1.2711 -1.0104 -1.0104 2.3645 2.3645 2.4402 2.4402 3.7484 3.7484 3.9195 3.9195 4.2511 4.2511 4.5632 4.5632 8.3688 8.3688 9.3415 9.3415 9.8378 9.8378 10.6726 10.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7700-0.7688 ( 4548 PWs) bands (ev): -11.7762 -11.7762 -11.7748 -11.7748 -11.7481 -11.7481 -11.7464 -11.7464 -9.2729 -9.2729 -9.2713 -9.2713 -9.1989 -9.1989 -9.1914 -9.1914 -9.1719 -9.1719 -9.1639 -9.1639 -5.3556 -5.3556 -5.3548 -5.3548 -0.9521 -0.9521 -0.9511 -0.9511 1.9325 1.9325 1.9749 1.9749 3.4069 3.4069 3.4611 3.4611 4.3968 4.3968 4.4036 4.4036 8.9961 8.9961 9.3157 9.3157 10.3335 10.3335 10.8568 10.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6069 0.0000 ( 4543 PWs) bands (ev): -11.7710 -11.7710 -11.7683 -11.7683 -11.7547 -11.7547 -11.7462 -11.7462 -9.2500 -9.2500 -9.2217 -9.2217 -9.2107 -9.2107 -9.1997 -9.1997 -9.1803 -9.1803 -9.1664 -9.1664 -6.0913 -6.0913 -5.3163 -5.3163 -1.8860 -1.8860 -0.8598 -0.8598 3.6212 3.6212 4.0215 4.0215 4.1678 4.1678 4.8372 4.8372 4.9606 4.9606 5.4495 5.4495 7.2096 7.2096 8.2998 8.2998 8.6006 8.6006 8.8696 8.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6069 0.2563 ( 4540 PWs) bands (ev): -11.7726 -11.7726 -11.7689 -11.7689 -11.7534 -11.7534 -11.7461 -11.7461 -9.2567 -9.2567 -9.2280 -9.2280 -9.2102 -9.2102 -9.1934 -9.1934 -9.1803 -9.1803 -9.1684 -9.1684 -5.9841 -5.9841 -5.2937 -5.2937 -1.7788 -1.7788 -0.8596 -0.8596 2.9133 2.9133 3.8096 3.8096 4.1296 4.1296 4.6104 4.6104 4.7845 4.7845 5.3590 5.3590 7.5685 7.5685 8.0107 8.0107 8.8876 8.8876 9.6500 9.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6069 0.5125 ( 4548 PWs) bands (ev): -11.7751 -11.7751 -11.7710 -11.7710 -11.7507 -11.7507 -11.7460 -11.7460 -9.2656 -9.2656 -9.2476 -9.2476 -9.2038 -9.2038 -9.1896 -9.1896 -9.1765 -9.1765 -9.1692 -9.1692 -5.7162 -5.7162 -5.2920 -5.2920 -1.5069 -1.5069 -0.9410 -0.9410 2.2660 2.2660 3.2655 3.2655 3.7091 3.7091 4.0961 4.0961 4.5869 4.5869 4.9411 4.9411 7.8693 7.8693 8.9244 8.9244 9.7400 9.7400 10.0635 10.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6069-0.7688 ( 4538 PWs) bands (ev): -11.7761 -11.7761 -11.7722 -11.7722 -11.7490 -11.7490 -11.7463 -11.7463 -9.2683 -9.2683 -9.2580 -9.2580 -9.2025 -9.2025 -9.1890 -9.1890 -9.1737 -9.1737 -9.1678 -9.1678 -5.4345 -5.4345 -5.4339 -5.4339 -1.1880 -1.1880 -1.1845 -1.1845 2.4138 2.4138 2.4163 2.4163 3.8253 3.8253 3.8956 3.8956 4.4887 4.4887 4.5776 4.5776 8.4338 8.4338 8.8731 8.8731 9.9253 9.9253 10.4596 10.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3316 0.0000 ( 4527 PWs) bands (ev): -11.7724 -11.7724 -11.7674 -11.7674 -11.7580 -11.7580 -11.7478 -11.7478 -9.2647 -9.2647 -9.2165 -9.2165 -9.2136 -9.2136 -9.2021 -9.2021 -9.1861 -9.1861 -9.1572 -9.1572 -6.4651 -6.4651 -5.1840 -5.1840 -1.5754 -1.5754 -0.2454 -0.2454 2.9384 2.9384 3.5169 3.5169 3.7746 3.7746 4.6158 4.6158 4.9286 4.9286 5.3663 5.3663 7.9942 7.9942 9.1780 9.1780 9.6075 9.6075 10.0536 10.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3316 0.2563 ( 4528 PWs) bands (ev): -11.7725 -11.7725 -11.7682 -11.7682 -11.7560 -11.7560 -11.7476 -11.7476 -9.2621 -9.2621 -9.2192 -9.2192 -9.2132 -9.2132 -9.1996 -9.1996 -9.1850 -9.1850 -9.1606 -9.1606 -6.3410 -6.3410 -5.1914 -5.1914 -1.6334 -1.6334 -0.4561 -0.4561 2.8783 2.8783 3.2419 3.2419 4.2033 4.2033 4.5173 4.5173 5.2669 5.2669 5.3145 5.3145 7.7798 7.7798 8.7376 8.7376 9.1212 9.1212 10.1804 10.1805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3316 0.5125 ( 4539 PWs) bands (ev): -11.7730 -11.7730 -11.7694 -11.7694 -11.7521 -11.7521 -11.7473 -11.7473 -9.2565 -9.2565 -9.2297 -9.2297 -9.2095 -9.2095 -9.1950 -9.1950 -9.1803 -9.1803 -9.1676 -9.1676 -6.0077 -6.0077 -5.2910 -5.2910 -1.6891 -1.6891 -0.9728 -0.9728 2.9304 2.9304 3.5526 3.5526 4.1536 4.1536 4.6714 4.6714 4.8709 4.8709 5.3855 5.3855 7.7853 7.7853 7.9862 7.9862 9.3171 9.3171 9.6708 9.6709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3316-0.7688 ( 4544 PWs) bands (ev): -11.7732 -11.7732 -11.7699 -11.7699 -11.7498 -11.7498 -11.7477 -11.7477 -9.2529 -9.2529 -9.2360 -9.2360 -9.2085 -9.2085 -9.1920 -9.1920 -9.1756 -9.1756 -9.1728 -9.1728 -5.5930 -5.5930 -5.5918 -5.5918 -1.4789 -1.4789 -1.4770 -1.4770 3.4459 3.4459 3.5193 3.5193 4.1706 4.1706 4.2120 4.2120 5.0016 5.0016 5.1015 5.1015 7.7557 7.7557 8.0419 8.0419 9.3981 9.3981 9.4928 9.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0562-0.0000 ( 4525 PWs) bands (ev): -11.7730 -11.7730 -11.7672 -11.7672 -11.7586 -11.7586 -11.7498 -11.7498 -9.2706 -9.2706 -9.2167 -9.2167 -9.2157 -9.2157 -9.2033 -9.2033 -9.1883 -9.1883 -9.1522 -9.1522 -6.6160 -6.6160 -5.1429 -5.1429 -1.3078 -1.3078 0.0312 0.0312 2.5248 2.5248 3.2781 3.2781 3.6059 3.6059 4.4597 4.4597 4.7149 4.7149 5.4608 5.4608 8.6608 8.6608 9.9104 9.9104 10.3368 10.3368 10.7340 10.7340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0562 0.2563 ( 4515 PWs) bands (ev): -11.7726 -11.7726 -11.7676 -11.7676 -11.7568 -11.7568 -11.7493 -11.7493 -9.2640 -9.2640 -9.2186 -9.2186 -9.2143 -9.2143 -9.2022 -9.2022 -9.1866 -9.1866 -9.1562 -9.1562 -6.4877 -6.4877 -5.1628 -5.1628 -1.4915 -1.4915 -0.3003 -0.3003 2.6701 2.6701 3.5259 3.5259 3.7983 3.7983 4.6529 4.6529 4.9113 4.9113 5.3285 5.3285 8.3176 8.3176 9.4593 9.4593 9.7504 9.7504 10.1730 10.1730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0562 0.5125 ( 4529 PWs) bands (ev): -11.7715 -11.7715 -11.7687 -11.7687 -11.7527 -11.7527 -11.7486 -11.7486 -9.2493 -9.2493 -9.2251 -9.2251 -9.2103 -9.2103 -9.2007 -9.2007 -9.1815 -9.1815 -9.1652 -9.1652 -6.1346 -6.1346 -5.3057 -5.3057 -1.7247 -1.7247 -0.9853 -0.9853 3.1031 3.1031 4.0166 4.0166 4.2376 4.2376 4.8916 4.8916 4.9891 4.9891 5.4900 5.4900 7.4063 7.4063 8.3728 8.3728 8.9142 8.9142 9.6391 9.6392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0562-0.7688 ( 4524 PWs) bands (ev): -11.7701 -11.7701 -11.7701 -11.7701 -11.7495 -11.7495 -11.7495 -11.7495 -9.2355 -9.2355 -9.2355 -9.2355 -9.2039 -9.2039 -9.2039 -9.2039 -9.1742 -9.1742 -9.1742 -9.1742 -5.6718 -5.6718 -5.6718 -5.6718 -1.5611 -1.5611 -1.5611 -1.5611 3.7222 3.7222 3.7222 3.7222 4.7627 4.7627 4.7627 4.7627 5.3776 5.3776 5.3776 5.3776 7.3674 7.3674 7.3674 7.3674 8.7859 8.7859 8.7859 8.7859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4385-0.0000 ( 4551 PWs) bands (ev): -11.7712 -11.7712 -11.7680 -11.7680 -11.7531 -11.7531 -11.7481 -11.7481 -9.2484 -9.2484 -9.2221 -9.2221 -9.2096 -9.2096 -9.2029 -9.2029 -9.1834 -9.1834 -9.1637 -9.1637 -6.1231 -6.1231 -5.2839 -5.2839 -1.6822 -1.6822 -1.0125 -1.0125 3.1231 3.1231 4.0082 4.0082 4.2485 4.2485 4.8971 4.8971 5.0436 5.0436 5.4889 5.4889 7.2057 7.2057 8.3047 8.3047 8.8617 8.8617 9.5156 9.5156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4385 0.2563 ( 4542 PWs) bands (ev): -11.7725 -11.7725 -11.7688 -11.7688 -11.7523 -11.7523 -11.7477 -11.7477 -9.2559 -9.2559 -9.2284 -9.2284 -9.2107 -9.2107 -9.1940 -9.1940 -9.1827 -9.1827 -9.1667 -9.1667 -6.0131 -6.0131 -5.2665 -5.2665 -1.5868 -1.5868 -0.9875 -0.9875 2.8742 2.8742 3.3286 3.3286 4.1721 4.1721 4.7121 4.7121 4.8656 4.8656 5.3626 5.3626 7.7486 7.7486 7.9848 7.9848 9.0922 9.0922 9.9690 9.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4385 0.5125 ( 4528 PWs) bands (ev): -11.7745 -11.7745 -11.7712 -11.7712 -11.7501 -11.7501 -11.7472 -11.7472 -9.2659 -9.2659 -9.2476 -9.2476 -9.2029 -9.2029 -9.1912 -9.1912 -9.1758 -9.1758 -9.1701 -9.1701 -5.7365 -5.7365 -5.2793 -5.2793 -1.3601 -1.3601 -0.9914 -0.9914 2.2600 2.2600 3.2054 3.2054 3.6560 3.6560 3.8754 3.8754 4.5615 4.5615 4.8346 4.8346 8.3435 8.3435 8.9717 8.9717 9.7051 9.7052 10.2700 10.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4385-0.7688 ( 4538 PWs) bands (ev): -11.7752 -11.7752 -11.7728 -11.7728 -11.7484 -11.7484 -11.7475 -11.7475 -9.2696 -9.2696 -9.2572 -9.2572 -9.1997 -9.1997 -9.1924 -9.1924 -9.1715 -9.1715 -9.1702 -9.1702 -5.4403 -5.4403 -5.4389 -5.4389 -1.1299 -1.1299 -1.1276 -1.1276 2.4066 2.4066 2.4617 2.4617 3.7581 3.7581 3.7633 3.7633 4.3003 4.3003 4.3868 4.3868 8.9691 8.9691 9.1740 9.1740 10.0763 10.0763 10.1669 10.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7139-0.0000 ( 4527 PWs) bands (ev): -11.7700 -11.7700 -11.7691 -11.7691 -11.7519 -11.7519 -11.7468 -11.7468 -9.2369 -9.2369 -9.2308 -9.2308 -9.2074 -9.2074 -9.2008 -9.2008 -9.1776 -9.1776 -9.1705 -9.1705 -5.6712 -5.6712 -5.6217 -5.6217 -1.7661 -1.7661 -1.3645 -1.3645 3.6111 3.6111 4.3529 4.3529 4.6542 4.6542 4.7316 4.7316 5.2449 5.2449 5.2984 5.2984 7.1106 7.1106 7.3956 7.3956 8.4802 8.4802 8.7663 8.7663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7139 0.2563 ( 4544 PWs) bands (ev): -11.7727 -11.7727 -11.7691 -11.7691 -11.7515 -11.7515 -11.7464 -11.7464 -9.2528 -9.2528 -9.2343 -9.2343 -9.2095 -9.2095 -9.1899 -9.1899 -9.1778 -9.1778 -9.1720 -9.1720 -5.5985 -5.5985 -5.5549 -5.5549 -1.6273 -1.6273 -1.2539 -1.2539 3.3256 3.3256 3.5371 3.5371 4.0188 4.0188 4.4727 4.4727 4.8900 4.8900 5.1011 5.1011 7.4781 7.4781 8.0283 8.0283 9.0508 9.0508 9.6643 9.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7139 0.5125 ( 4552 PWs) bands (ev): -11.7756 -11.7756 -11.7722 -11.7722 -11.7497 -11.7497 -11.7460 -11.7460 -9.2692 -9.2692 -9.2572 -9.2572 -9.2020 -9.2020 -9.1888 -9.1888 -9.1743 -9.1743 -9.1680 -9.1680 -5.4444 -5.4444 -5.4182 -5.4182 -1.2711 -1.2711 -1.0104 -1.0104 2.3645 2.3645 2.4402 2.4402 3.7484 3.7484 3.9195 3.9195 4.2511 4.2511 4.5632 4.5632 8.3688 8.3688 9.3415 9.3415 9.8378 9.8378 10.6726 10.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7139-0.7688 ( 4548 PWs) bands (ev): -11.7762 -11.7762 -11.7748 -11.7748 -11.7481 -11.7481 -11.7464 -11.7464 -9.2729 -9.2729 -9.2713 -9.2713 -9.1989 -9.1989 -9.1914 -9.1914 -9.1719 -9.1719 -9.1639 -9.1639 -5.3556 -5.3556 -5.3548 -5.3548 -0.9521 -0.9521 -0.9511 -0.9511 1.9325 1.9325 1.9749 1.9749 3.4069 3.4069 3.4611 3.4611 4.3968 4.3968 4.4036 4.4036 8.9961 8.9961 9.3157 9.3157 10.3335 10.3335 10.8568 10.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9892-0.0000 ( 4521 PWs) bands (ev): -11.7709 -11.7709 -11.7684 -11.7684 -11.7553 -11.7553 -11.7454 -11.7454 -9.2508 -9.2508 -9.2211 -9.2211 -9.2115 -9.2115 -9.1982 -9.1982 -9.1782 -9.1782 -9.1683 -9.1683 -6.0741 -6.0741 -5.3338 -5.3338 -1.9681 -1.9681 -0.7994 -0.7994 3.8013 3.8013 4.0956 4.0956 4.2165 4.2165 4.7862 4.7862 4.9093 4.9093 5.4480 5.4480 7.0785 7.0785 8.1259 8.1259 8.5353 8.5353 8.7273 8.7273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9892 0.2563 ( 4536 PWs) bands (ev): -11.7726 -11.7726 -11.7690 -11.7690 -11.7539 -11.7539 -11.7454 -11.7454 -9.2569 -9.2569 -9.2286 -9.2286 -9.2093 -9.2093 -9.1931 -9.1931 -9.1790 -9.1790 -9.1695 -9.1695 -5.9685 -5.9685 -5.3083 -5.3083 -1.8566 -1.8566 -0.8104 -0.8104 2.9123 2.9123 4.1007 4.1007 4.1801 4.1801 4.5220 4.5220 4.7565 4.7565 5.3442 5.3442 7.2510 7.2510 8.0923 8.0923 8.7964 8.7964 9.5492 9.5492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9892 0.5125 ( 4545 PWs) bands (ev): -11.7753 -11.7753 -11.7708 -11.7708 -11.7510 -11.7510 -11.7455 -11.7455 -9.2653 -9.2653 -9.2479 -9.2479 -9.2039 -9.2039 -9.1886 -9.1886 -9.1775 -9.1775 -9.1684 -9.1684 -5.7054 -5.7054 -5.2990 -5.2990 -1.5685 -1.5685 -0.9252 -0.9252 2.2578 2.2578 3.2587 3.2587 3.7562 3.7562 4.3477 4.3477 4.5429 4.5429 4.9703 4.9703 7.5173 7.5173 8.9603 8.9603 9.7275 9.7275 10.0817 10.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9892-0.7688 ( 4562 PWs) bands (ev): -11.7765 -11.7765 -11.7719 -11.7719 -11.7494 -11.7494 -11.7458 -11.7458 -9.2677 -9.2677 -9.2584 -9.2584 -9.2038 -9.2038 -9.1864 -9.1864 -9.1764 -9.1764 -9.1662 -9.1662 -5.4316 -5.4316 -5.4314 -5.4314 -1.2161 -1.2161 -1.2120 -1.2120 2.3825 2.3825 2.4073 2.4073 3.9188 3.9188 4.0246 4.0246 4.5323 4.5323 4.6258 4.6258 8.1845 8.1845 8.6449 8.6449 10.0820 10.0820 10.8197 10.8197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3877 0.0000 ( 4542 PWs) bands (ev): -11.7721 -11.7721 -11.7677 -11.7677 -11.7595 -11.7595 -11.7459 -11.7459 -9.2662 -9.2662 -9.2156 -9.2156 -9.2143 -9.2143 -9.1992 -9.1992 -9.1824 -9.1824 -9.1603 -9.1603 -6.4302 -6.4302 -5.2333 -5.2333 -1.7306 -1.7306 -0.1617 -0.1617 3.3247 3.3247 3.7248 3.7248 3.7928 3.7928 4.5515 4.5515 4.9563 4.9563 5.3305 5.3305 7.2281 7.2281 8.9608 8.9608 9.6218 9.6218 9.9365 9.9365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3877 0.2563 ( 4536 PWs) bands (ev): -11.7726 -11.7726 -11.7684 -11.7684 -11.7571 -11.7571 -11.7458 -11.7458 -9.2634 -9.2634 -9.2185 -9.2185 -9.2120 -9.2120 -9.1990 -9.1990 -9.1822 -9.1822 -9.1624 -9.1624 -6.3087 -6.3087 -5.2315 -5.2315 -1.7778 -1.7778 -0.4049 -0.4049 2.9422 2.9422 3.7686 3.7686 4.2372 4.2372 4.4717 4.4717 5.2580 5.2580 5.3064 5.3064 7.2746 7.2746 8.3427 8.3427 9.1101 9.1101 9.9999 9.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3877 0.5125 ( 4534 PWs) bands (ev): -11.7735 -11.7735 -11.7695 -11.7695 -11.7525 -11.7525 -11.7459 -11.7459 -9.2569 -9.2569 -9.2294 -9.2294 -9.2085 -9.2085 -9.1962 -9.1962 -9.1788 -9.1788 -9.1669 -9.1669 -5.9837 -5.9837 -5.3077 -5.3077 -1.8051 -1.8051 -0.9881 -0.9881 2.9376 2.9376 4.0358 4.0358 4.2135 4.2135 4.7306 4.7306 4.9034 4.9034 5.4020 5.4020 7.3533 7.3533 7.9346 7.9346 9.0042 9.0042 9.3906 9.3906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3877-0.7688 ( 4546 PWs) bands (ev): -11.7740 -11.7740 -11.7699 -11.7699 -11.7497 -11.7497 -11.7467 -11.7467 -9.2518 -9.2518 -9.2374 -9.2374 -9.2083 -9.2083 -9.1931 -9.1931 -9.1744 -9.1744 -9.1709 -9.1709 -5.5850 -5.5850 -5.5842 -5.5842 -1.5533 -1.5533 -1.5507 -1.5507 3.5141 3.5141 3.5162 3.5162 4.4255 4.4255 4.4723 4.4723 5.0897 5.0897 5.2164 5.2164 7.3444 7.3444 7.7699 7.7699 9.2253 9.2253 9.5892 9.5892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1123-0.0000 ( 4534 PWs) bands (ev): -11.7727 -11.7727 -11.7675 -11.7675 -11.7608 -11.7608 -11.7470 -11.7470 -9.2725 -9.2725 -9.2160 -9.2160 -9.2153 -9.2153 -9.1996 -9.1996 -9.1853 -9.1853 -9.1553 -9.1553 -6.5750 -6.5750 -5.2091 -5.2091 -1.5027 -1.5027 0.1225 0.1225 3.0349 3.0349 3.4415 3.4415 3.5786 3.5786 4.4235 4.4235 4.7404 4.7404 5.4791 5.4791 7.5953 7.5953 9.7155 9.7155 10.1679 10.1679 10.7678 10.7678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1123 0.2563 ( 4520 PWs) bands (ev): -11.7726 -11.7726 -11.7680 -11.7680 -11.7583 -11.7583 -11.7467 -11.7467 -9.2659 -9.2659 -9.2161 -9.2161 -9.2142 -9.2142 -9.2012 -9.2012 -9.1837 -9.1837 -9.1582 -9.1582 -6.4493 -6.4493 -5.2163 -5.2163 -1.6650 -1.6650 -0.2581 -0.2581 3.1854 3.1854 3.6263 3.6263 3.7960 3.7960 4.6876 4.6876 4.9180 4.9180 5.3830 5.3830 7.6137 7.6137 8.8231 8.8231 9.7092 9.7093 10.1348 10.1348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1123 0.5125 ( 4537 PWs) bands (ev): -11.7720 -11.7720 -11.7693 -11.7693 -11.7531 -11.7531 -11.7467 -11.7467 -9.2509 -9.2509 -9.2226 -9.2226 -9.2101 -9.2101 -9.2023 -9.2023 -9.1789 -9.1789 -9.1647 -9.1647 -6.1055 -6.1055 -5.3271 -5.3271 -1.8621 -1.8621 -1.0217 -1.0217 3.6034 3.6034 4.1193 4.1193 4.2869 4.2869 4.9187 4.9187 5.0230 5.0230 5.5572 5.5572 7.1108 7.1108 8.2196 8.2196 8.8057 8.8057 9.1892 9.1893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1123-0.7688 ( 4562 PWs) bands (ev): -11.7708 -11.7708 -11.7708 -11.7708 -11.7486 -11.7486 -11.7486 -11.7486 -9.2355 -9.2355 -9.2355 -9.2355 -9.2046 -9.2046 -9.2046 -9.2046 -9.1721 -9.1721 -9.1721 -9.1721 -5.6616 -5.6616 -5.6616 -5.6616 -1.6572 -1.6572 -1.6572 -1.6572 4.1537 4.1537 4.1537 4.1537 4.7388 4.7388 4.7388 4.7388 5.2971 5.2971 5.2971 5.2971 7.3396 7.3396 7.3396 7.3396 8.7585 8.7585 8.7585 8.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1631-0.0000 ( 4527 PWs) bands (ev): -11.7724 -11.7724 -11.7674 -11.7674 -11.7580 -11.7580 -11.7478 -11.7478 -9.2647 -9.2647 -9.2165 -9.2165 -9.2136 -9.2136 -9.2021 -9.2021 -9.1861 -9.1861 -9.1572 -9.1572 -6.4651 -6.4651 -5.1840 -5.1840 -1.5754 -1.5754 -0.2454 -0.2454 2.9384 2.9384 3.5169 3.5169 3.7746 3.7746 4.6158 4.6158 4.9286 4.9286 5.3663 5.3663 7.9942 7.9942 9.1780 9.1780 9.6075 9.6075 10.0536 10.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1631 0.2563 ( 4528 PWs) bands (ev): -11.7725 -11.7725 -11.7682 -11.7682 -11.7560 -11.7560 -11.7476 -11.7476 -9.2621 -9.2621 -9.2192 -9.2192 -9.2132 -9.2132 -9.1996 -9.1996 -9.1850 -9.1850 -9.1606 -9.1606 -6.3410 -6.3410 -5.1914 -5.1914 -1.6334 -1.6334 -0.4561 -0.4561 2.8783 2.8783 3.2419 3.2419 4.2033 4.2033 4.5173 4.5173 5.2669 5.2669 5.3145 5.3145 7.7798 7.7798 8.7376 8.7376 9.1212 9.1212 10.1804 10.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1631 0.5125 ( 4539 PWs) bands (ev): -11.7730 -11.7730 -11.7694 -11.7694 -11.7521 -11.7521 -11.7473 -11.7473 -9.2565 -9.2565 -9.2297 -9.2297 -9.2095 -9.2095 -9.1950 -9.1950 -9.1803 -9.1803 -9.1676 -9.1676 -6.0077 -6.0077 -5.2910 -5.2910 -1.6891 -1.6891 -0.9728 -0.9728 2.9304 2.9304 3.5526 3.5526 4.1536 4.1536 4.6714 4.6714 4.8709 4.8709 5.3855 5.3855 7.7853 7.7853 7.9862 7.9862 9.3171 9.3171 9.6708 9.6708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1631-0.7688 ( 4544 PWs) bands (ev): -11.7732 -11.7732 -11.7699 -11.7699 -11.7498 -11.7498 -11.7477 -11.7477 -9.2529 -9.2529 -9.2360 -9.2360 -9.2085 -9.2085 -9.1920 -9.1920 -9.1756 -9.1756 -9.1728 -9.1728 -5.5930 -5.5930 -5.5918 -5.5918 -1.4789 -1.4789 -1.4770 -1.4770 3.4459 3.4459 3.5193 3.5193 4.1706 4.1706 4.2120 4.2120 5.0016 5.0016 5.1015 5.1015 7.7557 7.7557 8.0419 8.0419 9.3981 9.3981 9.4928 9.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6577 0.0000 ( 4528 PWs) bands (ev): -11.7701 -11.7701 -11.7690 -11.7690 -11.7518 -11.7518 -11.7469 -11.7469 -9.2352 -9.2352 -9.2331 -9.2331 -9.2062 -9.2062 -9.2014 -9.2014 -9.1773 -9.1773 -9.1709 -9.1709 -5.6699 -5.6699 -5.6231 -5.6231 -1.7510 -1.7510 -1.3837 -1.3837 3.9122 3.9122 3.9816 3.9816 4.6608 4.6608 4.7220 4.7220 5.2535 5.2535 5.3115 5.3115 7.2550 7.2550 7.3129 7.3129 8.5289 8.5289 8.8733 8.8733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6577 0.2563 ( 4534 PWs) bands (ev): -11.7727 -11.7727 -11.7691 -11.7691 -11.7514 -11.7514 -11.7464 -11.7464 -9.2532 -9.2532 -9.2334 -9.2334 -9.2102 -9.2102 -9.1898 -9.1898 -9.1777 -9.1777 -9.1720 -9.1720 -5.5974 -5.5974 -5.5561 -5.5561 -1.6138 -1.6138 -1.2709 -1.2709 3.3939 3.3939 3.5398 3.5398 4.0497 4.0497 4.3269 4.3269 4.8891 4.8891 5.0883 5.0883 7.7020 7.7020 7.9842 7.9842 8.9949 8.9949 9.5941 9.5942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6577 0.5125 ( 4548 PWs) bands (ev): -11.7755 -11.7755 -11.7723 -11.7723 -11.7495 -11.7495 -11.7462 -11.7462 -9.2695 -9.2695 -9.2567 -9.2567 -9.2019 -9.2019 -9.1897 -9.1897 -9.1723 -9.1723 -9.1692 -9.1692 -5.4438 -5.4438 -5.4189 -5.4189 -1.2629 -1.2629 -1.0205 -1.0205 2.3672 2.3672 2.4647 2.4647 3.7417 3.7417 3.7964 3.7964 4.4109 4.4109 4.5037 4.5037 8.5857 8.5857 9.1799 9.1799 9.7766 9.7766 10.3147 10.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6577-0.7688 ( 4532 PWs) bands (ev): -11.7755 -11.7755 -11.7755 -11.7755 -11.7472 -11.7472 -11.7472 -11.7472 -9.2721 -9.2721 -9.2721 -9.2721 -9.1957 -9.1957 -9.1957 -9.1957 -9.1673 -9.1673 -9.1673 -9.1673 -5.3552 -5.3552 -5.3552 -5.3552 -0.9520 -0.9520 -0.9520 -0.9520 1.9666 1.9666 1.9666 1.9666 3.3803 3.3803 3.3803 3.3803 4.4535 4.4535 4.4535 4.4535 9.1544 9.1544 9.1544 9.1544 10.3666 10.3666 10.3666 10.3666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3823 0.0000 ( 4543 PWs) bands (ev): -11.7710 -11.7710 -11.7683 -11.7683 -11.7547 -11.7547 -11.7462 -11.7462 -9.2500 -9.2500 -9.2217 -9.2217 -9.2107 -9.2107 -9.1997 -9.1997 -9.1803 -9.1803 -9.1664 -9.1664 -6.0913 -6.0913 -5.3163 -5.3163 -1.8860 -1.8860 -0.8598 -0.8598 3.6212 3.6212 4.0215 4.0215 4.1678 4.1678 4.8372 4.8372 4.9606 4.9606 5.4495 5.4495 7.2096 7.2096 8.2998 8.2998 8.6006 8.6006 8.8696 8.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3823 0.2563 ( 4540 PWs) bands (ev): -11.7726 -11.7726 -11.7689 -11.7689 -11.7534 -11.7534 -11.7461 -11.7461 -9.2567 -9.2567 -9.2280 -9.2280 -9.2102 -9.2102 -9.1934 -9.1934 -9.1803 -9.1803 -9.1684 -9.1684 -5.9841 -5.9841 -5.2937 -5.2937 -1.7788 -1.7788 -0.8596 -0.8596 2.9133 2.9133 3.8096 3.8096 4.1296 4.1296 4.6104 4.6104 4.7845 4.7845 5.3590 5.3590 7.5685 7.5685 8.0107 8.0107 8.8876 8.8876 9.6500 9.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3823 0.5125 ( 4548 PWs) bands (ev): -11.7751 -11.7751 -11.7710 -11.7710 -11.7507 -11.7507 -11.7460 -11.7460 -9.2656 -9.2656 -9.2476 -9.2476 -9.2038 -9.2038 -9.1896 -9.1896 -9.1765 -9.1765 -9.1692 -9.1692 -5.7162 -5.7162 -5.2920 -5.2920 -1.5069 -1.5069 -0.9410 -0.9410 2.2660 2.2660 3.2655 3.2655 3.7091 3.7091 4.0961 4.0961 4.5869 4.5869 4.9411 4.9411 7.8693 7.8693 8.9244 8.9244 9.7400 9.7400 10.0635 10.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3823-0.7688 ( 4538 PWs) bands (ev): -11.7761 -11.7761 -11.7722 -11.7722 -11.7490 -11.7490 -11.7463 -11.7463 -9.2683 -9.2683 -9.2580 -9.2580 -9.2025 -9.2025 -9.1890 -9.1890 -9.1737 -9.1737 -9.1678 -9.1678 -5.4345 -5.4345 -5.4339 -5.4339 -1.1880 -1.1880 -1.1845 -1.1845 2.4138 2.4138 2.4163 2.4163 3.8253 3.8253 3.8956 3.8956 4.4887 4.4887 4.5776 4.5776 8.4338 8.4338 8.8731 8.8731 9.9253 9.9253 10.4596 10.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1069 0.0000 ( 4542 PWs) bands (ev): -11.7721 -11.7721 -11.7677 -11.7677 -11.7595 -11.7595 -11.7459 -11.7459 -9.2662 -9.2662 -9.2156 -9.2156 -9.2143 -9.2143 -9.1992 -9.1992 -9.1824 -9.1824 -9.1603 -9.1603 -6.4302 -6.4302 -5.2333 -5.2333 -1.7306 -1.7306 -0.1617 -0.1617 3.3247 3.3247 3.7248 3.7248 3.7928 3.7928 4.5515 4.5515 4.9563 4.9563 5.3305 5.3305 7.2281 7.2281 8.9608 8.9608 9.6218 9.6218 9.9365 9.9365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1069 0.2563 ( 4536 PWs) bands (ev): -11.7726 -11.7726 -11.7684 -11.7684 -11.7571 -11.7571 -11.7458 -11.7458 -9.2634 -9.2634 -9.2185 -9.2185 -9.2120 -9.2120 -9.1990 -9.1990 -9.1822 -9.1822 -9.1624 -9.1624 -6.3087 -6.3087 -5.2315 -5.2315 -1.7778 -1.7778 -0.4049 -0.4049 2.9422 2.9422 3.7686 3.7686 4.2372 4.2372 4.4717 4.4717 5.2580 5.2580 5.3064 5.3064 7.2746 7.2746 8.3427 8.3427 9.1101 9.1101 9.9999 9.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1069 0.5125 ( 4534 PWs) bands (ev): -11.7735 -11.7735 -11.7695 -11.7695 -11.7525 -11.7525 -11.7459 -11.7459 -9.2569 -9.2569 -9.2294 -9.2294 -9.2085 -9.2085 -9.1962 -9.1962 -9.1788 -9.1788 -9.1669 -9.1669 -5.9837 -5.9837 -5.3077 -5.3077 -1.8051 -1.8051 -0.9881 -0.9881 2.9376 2.9376 4.0358 4.0358 4.2135 4.2135 4.7306 4.7306 4.9034 4.9034 5.4020 5.4020 7.3533 7.3533 7.9346 7.9346 9.0042 9.0042 9.3906 9.3906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1069-0.7688 ( 4546 PWs) bands (ev): -11.7740 -11.7740 -11.7699 -11.7699 -11.7497 -11.7497 -11.7467 -11.7467 -9.2518 -9.2518 -9.2374 -9.2374 -9.2083 -9.2083 -9.1931 -9.1931 -9.1744 -9.1744 -9.1709 -9.1709 -5.5850 -5.5850 -5.5842 -5.5842 -1.5533 -1.5533 -1.5507 -1.5507 3.5141 3.5141 3.5162 3.5162 4.4255 4.4255 4.4723 4.4723 5.0897 5.0897 5.2164 5.2164 7.3444 7.3444 7.7699 7.7699 9.2253 9.2253 9.5892 9.5892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.4839 0.0000 ( 4558 PWs) bands (ev): -11.7725 -11.7725 -11.7677 -11.7677 -11.7616 -11.7616 -11.7459 -11.7459 -9.2733 -9.2733 -9.2156 -9.2156 -9.2154 -9.2154 -9.1983 -9.1983 -9.1827 -9.1827 -9.1574 -9.1574 -6.5528 -6.5528 -5.2441 -5.2441 -1.5825 -1.5825 0.1528 0.1528 3.1696 3.1696 3.5783 3.5783 3.7459 3.7459 4.3842 4.3842 4.7611 4.7611 5.4877 5.4877 6.9726 6.9726 9.6133 9.6134 10.2320 10.2320 10.9903 10.9908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.4839 0.2563 ( 4520 PWs) bands (ev): -11.7727 -11.7727 -11.7682 -11.7682 -11.7588 -11.7588 -11.7457 -11.7457 -9.2667 -9.2667 -9.2149 -9.2149 -9.2141 -9.2141 -9.2008 -9.2008 -9.1820 -9.1820 -9.1593 -9.1593 -6.4287 -6.4287 -5.2449 -5.2449 -1.7385 -1.7385 -0.2468 -0.2468 3.3663 3.3663 3.7655 3.7655 3.8619 3.8619 4.7085 4.7085 4.9399 4.9399 5.4009 5.4009 7.0941 7.0941 8.5870 8.5870 9.8237 9.8237 10.0914 10.0914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.4839 0.5125 ( 4542 PWs) bands (ev): -11.7723 -11.7723 -11.7696 -11.7696 -11.7531 -11.7531 -11.7459 -11.7459 -9.2517 -9.2517 -9.2211 -9.2211 -9.2097 -9.2097 -9.2033 -9.2033 -9.1780 -9.1780 -9.1642 -9.1642 -6.0899 -6.0899 -5.3389 -5.3389 -1.9240 -1.9240 -1.0425 -1.0425 3.8735 3.8735 4.2068 4.2068 4.2780 4.2780 4.9529 4.9529 5.0824 5.0824 5.5941 5.5941 6.9145 6.9145 7.8500 7.8500 8.8723 8.8723 9.0604 9.0604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.4839-0.7688 ( 4568 PWs) bands (ev): -11.7711 -11.7711 -11.7711 -11.7711 -11.7482 -11.7482 -11.7482 -11.7482 -9.2356 -9.2356 -9.2356 -9.2356 -9.2050 -9.2050 -9.2050 -9.2050 -9.1711 -9.1711 -9.1711 -9.1711 -5.6565 -5.6565 -5.6565 -5.6565 -1.7033 -1.7033 -1.7033 -1.7033 4.4206 4.4206 4.4206 4.4206 4.7308 4.7308 4.7308 4.7308 5.2348 5.2348 5.2348 5.2348 7.2656 7.2656 7.2656 7.2656 8.6984 8.6984 8.6984 8.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.0445 ev ! total energy = -312.01152055 Ry Harris-Foulkes estimate = -312.01152055 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.42735006 Ry hartree contribution = 76.28486958 Ry xc contribution = -74.59127523 Ry ewald contribution = -204.27776483 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PbS.save init_run : 3.63s CPU 8.26s WALL ( 1 calls) electrons : 110.58s CPU 112.23s WALL ( 1 calls) Called by init_run: wfcinit : 3.33s CPU 3.42s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 92.28s CPU 93.69s WALL ( 10 calls) sum_band : 17.55s CPU 17.75s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.70s CPU 0.71s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 1680 calls) cegterg : 88.14s CPU 89.26s WALL ( 800 calls) Called by sum_band: sum_band:bec : 3.31s CPU 3.30s WALL ( 800 calls) addusdens : 0.34s CPU 0.34s WALL ( 10 calls) Called by *egterg: h_psi : 70.50s CPU 71.29s WALL ( 2919 calls) s_psi : 2.63s CPU 2.65s WALL ( 2919 calls) g_psi : 0.09s CPU 0.10s WALL ( 2039 calls) cdiaghg : 12.36s CPU 12.58s WALL ( 2839 calls) cegterg:over : 1.63s CPU 1.72s WALL ( 2039 calls) cegterg:upda : 1.46s CPU 1.50s WALL ( 2039 calls) cegterg:last : 0.60s CPU 0.59s WALL ( 800 calls) cdiaghg:chol : 0.74s CPU 0.76s WALL ( 2839 calls) cdiaghg:inve : 0.47s CPU 0.43s WALL ( 2839 calls) cdiaghg:para : 0.73s CPU 0.69s WALL ( 5678 calls) Called by h_psi: h_psi:vloc : 64.38s CPU 65.08s WALL ( 2919 calls) h_psi:vnl : 5.99s CPU 6.09s WALL ( 2919 calls) add_vuspsi : 3.03s CPU 3.07s WALL ( 2919 calls) General routines calbec : 3.78s CPU 3.90s WALL ( 3719 calls) fft : 0.11s CPU 0.09s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 72.46s CPU 73.16s WALL ( 481804 calls) interpolate : 0.05s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 18.82s CPU 18.86s WALL ( 482213 calls) PWSCF : 1m59.40s CPU 2m12.78s WALL This run was terminated on: 21: 4:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=