Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 63 19 1939 1939 316 Max 64 64 20 1943 1943 319 Sum 2297 2297 689 69913 69913 11393 bravais-lattice index = 14 lattice parameter (alat) = 8.6272 a.u. unit-cell volume = 494.3037 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.627241 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1515229 0.0874818), wk = 0.0116618 k( 6) = ( 0.0000000 0.1515229 0.2624453), wk = 0.0116618 k( 7) = ( 0.0000000 0.1515229 0.4374089), wk = 0.0116618 k( 8) = ( 0.0000000 0.1515229 0.6123724), wk = 0.0058309 k( 9) = ( 0.0000000 0.3030458 0.1749636), wk = 0.0116618 k( 10) = ( 0.0000000 0.3030458 0.3499271), wk = 0.0116618 k( 11) = ( 0.0000000 0.3030458 0.5248907), wk = 0.0116618 k( 12) = ( 0.0000000 0.3030458 -0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.4545686 0.2624453), wk = 0.0116618 k( 14) = ( 0.0000000 0.4545686 0.4374089), wk = 0.0116618 k( 15) = ( 0.0000000 0.4545686 0.6123724), wk = 0.0058309 k( 16) = ( 0.0000000 0.4545686 -0.0874818), wk = 0.0116618 k( 17) = ( 0.1428571 0.0505076 0.0874818), wk = 0.0116618 k( 18) = ( 0.1428571 0.0505076 0.2624453), wk = 0.0116618 k( 19) = ( 0.1428571 0.0505076 0.4374089), wk = 0.0116618 k( 20) = ( 0.1428571 0.0505076 0.6123724), wk = 0.0058309 k( 21) = ( 0.1428571 0.2020305 0.1749636), wk = 0.0116618 k( 22) = ( 0.1428571 0.2020305 0.3499271), wk = 0.0116618 k( 23) = ( 0.1428571 0.2020305 0.5248907), wk = 0.0116618 k( 24) = ( 0.1428571 0.2020305 -0.0000000), wk = 0.0058309 k( 25) = ( 0.1428571 0.3535534 0.2624453), wk = 0.0116618 k( 26) = ( 0.1428571 0.3535534 0.4374089), wk = 0.0116618 k( 27) = ( 0.1428571 0.3535534 0.6123724), wk = 0.0058309 k( 28) = ( 0.1428571 0.3535534 -0.0874818), wk = 0.0116618 k( 29) = ( 0.1428571 0.5050763 0.3499271), wk = 0.0116618 k( 30) = ( 0.1428571 0.5050763 0.5248907), wk = 0.0116618 k( 31) = ( 0.1428571 0.5050763 -0.1749636), wk = 0.0116618 k( 32) = ( 0.1428571 0.5050763 -0.0000000), wk = 0.0058309 k( 33) = ( 0.1428571 -0.4040610 -0.1749636), wk = 0.0116618 k( 34) = ( 0.1428571 -0.4040610 0.0000000), wk = 0.0058309 k( 35) = ( 0.1428571 -0.4040610 0.3499271), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4040610 -0.6998542), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2525381 -0.0874818), wk = 0.0116618 k( 38) = ( 0.1428571 -0.2525381 0.2624453), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2525381 0.4374089), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2525381 -0.6123724), wk = 0.0058309 k( 41) = ( 0.1428571 -0.1010153 -0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1010153 0.1749636), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1010153 0.3499271), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1010153 0.5248907), wk = 0.0116618 k( 45) = ( 0.2857143 0.1010153 0.1749636), wk = 0.0116618 k( 46) = ( 0.2857143 0.1010153 0.3499271), wk = 0.0116618 k( 47) = ( 0.2857143 0.1010153 0.5248907), wk = 0.0116618 k( 48) = ( 0.2857143 0.1010153 -0.0000000), wk = 0.0058309 k( 49) = ( 0.2857143 0.2525381 0.2624453), wk = 0.0116618 k( 50) = ( 0.2857143 0.2525381 0.4374089), wk = 0.0116618 k( 51) = ( 0.2857143 0.2525381 0.6123724), wk = 0.0058309 k( 52) = ( 0.2857143 0.2525381 -0.0874818), wk = 0.0116618 k( 53) = ( 0.2857143 0.4040610 0.3499271), wk = 0.0116618 k( 54) = ( 0.2857143 0.4040610 0.5248907), wk = 0.0116618 k( 55) = ( 0.2857143 0.4040610 -0.1749636), wk = 0.0116618 k( 56) = ( 0.2857143 0.4040610 -0.0000000), wk = 0.0058309 k( 57) = ( 0.2857143 0.5555839 0.4374089), wk = 0.0116618 k( 58) = ( 0.2857143 0.5555839 0.6123724), wk = 0.0058309 k( 59) = ( 0.2857143 0.5555839 0.9622995), wk = 0.0116618 k( 60) = ( 0.2857143 0.5555839 -0.0874818), wk = 0.0116618 k( 61) = ( 0.2857143 -0.3535534 -0.0874818), wk = 0.0116618 k( 62) = ( 0.2857143 -0.3535534 0.2624453), wk = 0.0116618 k( 63) = ( 0.2857143 -0.3535534 0.4374089), wk = 0.0116618 k( 64) = ( 0.2857143 -0.3535534 -0.6123724), wk = 0.0058309 k( 65) = ( 0.2857143 -0.2020305 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2020305 0.1749636), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2020305 0.3499271), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2020305 0.5248907), wk = 0.0116618 k( 69) = ( 0.2857143 -0.0505076 0.0874818), wk = 0.0116618 k( 70) = ( 0.2857143 -0.0505076 0.2624453), wk = 0.0116618 k( 71) = ( 0.2857143 -0.0505076 0.4374089), wk = 0.0116618 k( 72) = ( 0.2857143 -0.0505076 0.6123724), wk = 0.0058309 k( 73) = ( 0.4285714 0.1515229 0.2624453), wk = 0.0116618 k( 74) = ( 0.4285714 0.1515229 0.4374089), wk = 0.0116618 k( 75) = ( 0.4285714 0.1515229 0.6123724), wk = 0.0058309 k( 76) = ( 0.4285714 0.1515229 -0.0874818), wk = 0.0116618 k( 77) = ( 0.4285714 0.3030458 0.3499271), wk = 0.0116618 k( 78) = ( 0.4285714 0.3030458 0.5248907), wk = 0.0116618 k( 79) = ( 0.4285714 0.3030458 -0.1749636), wk = 0.0116618 k( 80) = ( 0.4285714 0.3030458 -0.0000000), wk = 0.0058309 k( 81) = ( 0.4285714 0.4545686 0.4374089), wk = 0.0116618 k( 82) = ( 0.4285714 0.4545686 0.6123724), wk = 0.0058309 k( 83) = ( 0.4285714 0.4545686 0.9622995), wk = 0.0116618 k( 84) = ( 0.4285714 0.4545686 -0.0874818), wk = 0.0116618 k( 85) = ( 0.4285714 0.6060915 0.5248907), wk = 0.0116618 k( 86) = ( 0.4285714 0.6060915 0.8748178), wk = 0.0116618 k( 87) = ( 0.4285714 0.6060915 1.0497813), wk = 0.0116618 k( 88) = ( 0.4285714 0.6060915 -0.0000000), wk = 0.0058309 k( 89) = ( 0.4285714 -0.3030458 -0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.3030458 0.1749636), wk = 0.0116618 k( 91) = ( 0.4285714 -0.3030458 0.3499271), wk = 0.0116618 k( 92) = ( 0.4285714 -0.3030458 0.5248907), wk = 0.0116618 k( 93) = ( 0.4285714 -0.1515229 0.0874818), wk = 0.0116618 k( 94) = ( 0.4285714 -0.1515229 0.2624453), wk = 0.0116618 k( 95) = ( 0.4285714 -0.1515229 0.4374089), wk = 0.0116618 k( 96) = ( 0.4285714 -0.1515229 0.6123724), wk = 0.0058309 k( 97) = ( 0.4285714 -0.0000000 0.1749636), wk = 0.0116618 k( 98) = ( 0.4285714 -0.0000000 0.3499271), wk = 0.0116618 k( 99) = ( 0.4285714 -0.0000000 0.5248907), wk = 0.0116618 k( 100) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0116618 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0116618 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0116618 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0116618 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 12) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0116618 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0116618 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 16) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0116618 k( 17) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0116618 k( 18) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0116618 k( 19) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0116618 k( 20) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0116618 k( 22) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0116618 k( 23) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0116618 k( 24) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 25) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0116618 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0116618 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 28) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0116618 k( 29) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0116618 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0116618 k( 31) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0116618 k( 32) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 33) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0116618 k( 34) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0116618 k( 38) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 41) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0116618 k( 45) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0116618 k( 46) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0116618 k( 47) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0116618 k( 48) = ( 0.2857143 -0.0000000 -0.1428571), wk = 0.0058309 k( 49) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0116618 k( 50) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0116618 k( 51) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 52) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0116618 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0116618 k( 54) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0116618 k( 55) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0116618 k( 56) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 57) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0116618 k( 58) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 59) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0116618 k( 60) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0116618 k( 61) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0116618 k( 62) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0116618 k( 63) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0116618 k( 64) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 65) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0116618 k( 69) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0116618 k( 70) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0116618 k( 71) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0116618 k( 72) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 73) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0116618 k( 74) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0116618 k( 75) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 76) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0116618 k( 77) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0116618 k( 78) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0116618 k( 79) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0116618 k( 80) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 81) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0116618 k( 82) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 83) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0116618 k( 84) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0116618 k( 85) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0116618 k( 86) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0116618 k( 87) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0116618 k( 88) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 89) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0116618 k( 91) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0116618 k( 92) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0116618 k( 93) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0116618 k( 94) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0116618 k( 95) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0116618 k( 96) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 97) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0116618 k( 98) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0116618 k( 99) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0116618 k( 100) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 69913 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 492, 32) NL pseudopotentials 0.42 Mb ( 246, 112) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1940) G-vector shells 0.00 Mb ( 378) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 492, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.11 Mb ( 112, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 23.96313, renormalised to 24.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.80E-05, avg # of iterations = 2.9 total cpu time spent up to now is 39.5 secs total energy = -118.40634643 Ry Harris-Foulkes estimate = -118.41066889 Ry estimated scf accuracy < 0.01644909 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 51.0 secs total energy = -118.40657062 Ry Harris-Foulkes estimate = -118.40677319 Ry estimated scf accuracy < 0.00114505 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-06, avg # of iterations = 1.3 total cpu time spent up to now is 62.8 secs total energy = -118.40663909 Ry Harris-Foulkes estimate = -118.40664592 Ry estimated scf accuracy < 0.00001588 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 80.7 secs total energy = -118.40665355 Ry Harris-Foulkes estimate = -118.40665472 Ry estimated scf accuracy < 0.00000196 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 95.5 secs total energy = -118.40665376 Ry Harris-Foulkes estimate = -118.40665397 Ry estimated scf accuracy < 0.00000040 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 1.0 total cpu time spent up to now is 107.0 secs total energy = -118.40665378 Ry Harris-Foulkes estimate = -118.40665378 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 121.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8685 PWs) bands (ev): -41.5537 -41.5537 -41.2200 -41.2200 -41.1990 -41.1990 -41.1990 -41.1990 -41.1990 -41.1990 -41.1509 -41.1509 -41.1509 -41.1509 -41.1509 -41.1509 0.4079 0.4079 4.5742 4.5742 4.5742 4.5742 4.7730 4.7730 4.7730 4.7730 4.7730 4.7730 6.4104 6.4104 8.5284 8.5286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 8697 PWs) bands (ev): -41.5379 -41.5379 -41.2331 -41.2331 -41.2208 -41.2208 -41.2134 -41.2134 -41.1954 -41.1954 -41.1486 -41.1486 -41.1375 -41.1375 -41.1372 -41.1372 0.5065 0.5065 4.0651 4.0651 4.2345 4.2345 4.5261 4.5261 4.8525 4.8526 5.1467 5.1468 6.5195 6.5195 8.4514 8.4514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0489 0.0489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 8723 PWs) bands (ev): -41.4933 -41.4933 -41.2835 -41.2835 -41.2417 -41.2417 -41.2348 -41.2348 -41.1857 -41.1857 -41.1500 -41.1500 -41.1182 -41.1182 -41.1176 -41.1176 0.8082 0.8082 3.0379 3.0379 3.9330 3.9330 4.1294 4.1294 5.1490 5.1490 5.5075 5.5075 6.7478 6.7478 8.1388 8.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 8736 PWs) bands (ev): -41.4281 -41.4281 -41.3538 -41.3538 -41.2512 -41.2512 -41.2489 -41.2489 -41.1723 -41.1723 -41.1590 -41.1590 -41.1064 -41.1064 -41.1060 -41.1060 1.3275 1.3275 2.0768 2.0768 3.8000 3.8000 3.8649 3.8649 5.4890 5.4891 5.6429 5.6430 7.0890 7.0890 7.6031 7.6031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1515 0.0875 ( 8697 PWs) bands (ev): -41.5379 -41.5379 -41.2331 -41.2331 -41.2208 -41.2208 -41.2134 -41.2134 -41.1954 -41.1954 -41.1486 -41.1486 -41.1375 -41.1375 -41.1372 -41.1372 0.5065 0.5065 4.0651 4.0651 4.2345 4.2345 4.5261 4.5261 4.8525 4.8526 5.1467 5.1468 6.5195 6.5195 8.4514 8.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0489 0.0489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1515 0.2624 ( 8699 PWs) bands (ev): -41.5077 -41.5077 -41.2550 -41.2550 -41.2491 -41.2491 -41.2333 -41.2333 -41.1869 -41.1869 -41.1462 -41.1462 -41.1238 -41.1238 -41.1225 -41.1225 0.7068 0.7068 3.6149 3.6149 3.6363 3.6363 4.1155 4.1155 5.1379 5.1379 5.5723 5.5723 6.7234 6.7234 8.3177 8.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1515 0.4374 ( 8709 PWs) bands (ev): -41.4529 -41.4529 -41.3120 -41.3120 -41.2698 -41.2698 -41.2476 -41.2476 -41.1746 -41.1746 -41.1499 -41.1499 -41.1099 -41.1099 -41.1086 -41.1086 1.1180 1.1180 2.6174 2.6174 3.3359 3.3359 3.8672 3.8672 5.5169 5.5169 6.0142 6.0142 7.0306 7.0306 7.8105 7.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1515 0.6124 ( 8730 PWs) bands (ev): -41.3836 -41.3836 -41.3833 -41.3833 -41.2765 -41.2765 -41.2530 -41.2530 -41.1634 -41.1634 -41.1584 -41.1584 -41.1042 -41.1042 -41.1034 -41.1034 1.7540 1.7540 1.7559 1.7559 3.2370 3.2370 3.7753 3.7753 5.7523 5.7523 6.1699 6.1700 7.2911 7.2911 7.3763 7.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3030 0.1750 ( 8723 PWs) bands (ev): -41.4933 -41.4933 -41.2835 -41.2835 -41.2417 -41.2417 -41.2348 -41.2348 -41.1857 -41.1857 -41.1500 -41.1500 -41.1182 -41.1182 -41.1176 -41.1176 0.8082 0.8082 3.0379 3.0379 3.9330 3.9330 4.1294 4.1294 5.1490 5.1490 5.5075 5.5075 6.7478 6.7478 8.1388 8.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3030 0.3499 ( 8709 PWs) bands (ev): -41.4529 -41.4529 -41.3120 -41.3120 -41.2698 -41.2698 -41.2476 -41.2476 -41.1746 -41.1746 -41.1499 -41.1499 -41.1099 -41.1099 -41.1086 -41.1086 1.1180 1.1180 2.6174 2.6174 3.3359 3.3359 3.8672 3.8672 5.5169 5.5169 6.0142 6.0142 7.0306 7.0306 7.8105 7.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3030 0.5249 ( 8746 PWs) bands (ev): -41.3941 -41.3941 -41.3294 -41.3294 -41.3275 -41.3275 -41.2543 -41.2543 -41.1623 -41.1623 -41.1525 -41.1525 -41.1037 -41.1037 -41.1022 -41.1022 1.6488 1.6488 2.3989 2.3989 2.4136 2.4136 3.7461 3.7461 5.9813 5.9813 6.3886 6.3886 7.2838 7.2838 7.8731 7.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3030-0.0000 ( 8699 PWs) bands (ev): -41.5077 -41.5077 -41.2550 -41.2550 -41.2491 -41.2491 -41.2333 -41.2333 -41.1869 -41.1869 -41.1462 -41.1462 -41.1238 -41.1238 -41.1225 -41.1225 0.7068 0.7068 3.6148 3.6149 3.6364 3.6364 4.1155 4.1155 5.1379 5.1379 5.5723 5.5723 6.7234 6.7234 8.3177 8.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4546 0.2624 ( 8736 PWs) bands (ev): -41.4281 -41.4281 -41.3538 -41.3538 -41.2512 -41.2512 -41.2489 -41.2489 -41.1723 -41.1723 -41.1590 -41.1590 -41.1064 -41.1064 -41.1060 -41.1060 1.3275 1.3275 2.0768 2.0768 3.8000 3.8000 3.8649 3.8649 5.4890 5.4891 5.6429 5.6430 7.0890 7.0890 7.6031 7.6031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4546 0.4374 ( 8730 PWs) bands (ev): -41.3836 -41.3836 -41.3833 -41.3833 -41.2765 -41.2765 -41.2530 -41.2530 -41.1634 -41.1634 -41.1584 -41.1584 -41.1042 -41.1042 -41.1034 -41.1034 1.7540 1.7540 1.7559 1.7559 3.2370 3.2370 3.7753 3.7753 5.7523 5.7523 6.1699 6.1700 7.2911 7.2911 7.3763 7.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4546 0.6124 ( 8746 PWs) bands (ev): -41.3941 -41.3941 -41.3294 -41.3294 -41.3274 -41.3274 -41.2543 -41.2543 -41.1623 -41.1623 -41.1525 -41.1525 -41.1037 -41.1037 -41.1022 -41.1022 1.6488 1.6488 2.3989 2.3989 2.4136 2.4136 3.7461 3.7461 5.9813 5.9813 6.3886 6.3886 7.2838 7.2838 7.8731 7.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4546-0.0875 ( 8709 PWs) bands (ev): -41.4529 -41.4529 -41.3120 -41.3120 -41.2698 -41.2698 -41.2476 -41.2476 -41.1746 -41.1746 -41.1499 -41.1499 -41.1099 -41.1099 -41.1086 -41.1086 1.1180 1.1180 2.6174 2.6174 3.3359 3.3359 3.8672 3.8672 5.5169 5.5169 6.0142 6.0142 7.0306 7.0306 7.8105 7.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.0505 0.0875 ( 8697 PWs) bands (ev): -41.5379 -41.5379 -41.2331 -41.2331 -41.2208 -41.2208 -41.2134 -41.2134 -41.1954 -41.1954 -41.1486 -41.1486 -41.1375 -41.1375 -41.1372 -41.1372 0.5065 0.5065 4.0651 4.0651 4.2345 4.2345 4.5261 4.5261 4.8525 4.8526 5.1467 5.1468 6.5195 6.5195 8.4514 8.4516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0489 0.0489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0505 0.2624 ( 8699 PWs) bands (ev): -41.5077 -41.5077 -41.2550 -41.2550 -41.2491 -41.2491 -41.2333 -41.2333 -41.1869 -41.1869 -41.1462 -41.1462 -41.1238 -41.1238 -41.1225 -41.1225 0.7068 0.7068 3.6148 3.6149 3.6364 3.6364 4.1155 4.1155 5.1379 5.1379 5.5723 5.5723 6.7234 6.7234 8.3177 8.3178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0505 0.4374 ( 8709 PWs) bands (ev): -41.4529 -41.4529 -41.3120 -41.3120 -41.2698 -41.2698 -41.2476 -41.2476 -41.1746 -41.1746 -41.1499 -41.1499 -41.1099 -41.1099 -41.1086 -41.1086 1.1180 1.1180 2.6174 2.6174 3.3359 3.3359 3.8672 3.8672 5.5169 5.5169 6.0142 6.0142 7.0306 7.0306 7.8105 7.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.0505 0.6124 ( 8730 PWs) bands (ev): -41.3836 -41.3836 -41.3833 -41.3833 -41.2765 -41.2765 -41.2530 -41.2530 -41.1634 -41.1634 -41.1584 -41.1584 -41.1042 -41.1042 -41.1034 -41.1034 1.7540 1.7540 1.7559 1.7559 3.2370 3.2370 3.7753 3.7753 5.7523 5.7523 6.1699 6.1700 7.2911 7.2911 7.3763 7.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2020 0.1750 ( 8699 PWs) bands (ev): -41.5077 -41.5077 -41.2550 -41.2550 -41.2491 -41.2491 -41.2333 -41.2333 -41.1869 -41.1869 -41.1462 -41.1462 -41.1238 -41.1238 -41.1225 -41.1225 0.7068 0.7068 3.6148 3.6149 3.6363 3.6363 4.1155 4.1155 5.1379 5.1379 5.5723 5.5723 6.7234 6.7234 8.3177 8.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2020 0.3499 ( 8718 PWs) bands (ev): -41.4661 -41.4661 -41.2769 -41.2769 -41.2740 -41.2740 -41.2740 -41.2740 -41.1634 -41.1634 -41.1378 -41.1378 -41.1165 -41.1165 -41.1165 -41.1165 1.0129 1.0129 3.2182 3.2182 3.2182 3.2182 3.2603 3.2603 6.1136 6.1136 6.1136 6.1137 7.0719 7.0719 8.4929 8.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2020 0.5249 ( 8724 PWs) bands (ev): -41.4054 -41.4054 -41.3373 -41.3373 -41.2887 -41.2887 -41.2882 -41.2882 -41.1472 -41.1472 -41.1378 -41.1378 -41.1107 -41.1107 -41.1103 -41.1103 1.5383 1.5383 2.2907 2.2907 3.0207 3.0207 3.0344 3.0344 6.7232 6.7233 6.8548 6.8548 7.5022 7.5022 7.8965 7.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2020-0.0000 ( 8712 PWs) bands (ev): -41.5225 -41.5225 -41.2402 -41.2402 -41.2239 -41.2239 -41.2239 -41.2239 -41.2113 -41.2113 -41.1490 -41.1490 -41.1268 -41.1268 -41.1268 -41.1268 0.6066 0.6066 3.9315 3.9315 4.2748 4.2748 4.2875 4.2875 4.2875 4.2875 5.4797 5.4797 6.6844 6.6844 8.3511 8.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0010 0.0010 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3536 0.2624 ( 8709 PWs) bands (ev): -41.4529 -41.4529 -41.3120 -41.3120 -41.2698 -41.2698 -41.2476 -41.2476 -41.1746 -41.1746 -41.1499 -41.1499 -41.1099 -41.1099 -41.1086 -41.1086 1.1180 1.1180 2.6174 2.6174 3.3359 3.3359 3.8672 3.8672 5.5169 5.5169 6.0142 6.0142 7.0306 7.0306 7.8105 7.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.3536 0.4374 ( 8724 PWs) bands (ev): -41.4054 -41.4054 -41.3373 -41.3373 -41.2887 -41.2887 -41.2882 -41.2882 -41.1472 -41.1472 -41.1378 -41.1378 -41.1107 -41.1107 -41.1103 -41.1103 1.5383 1.5383 2.2907 2.2907 3.0207 3.0207 3.0344 3.0344 6.7232 6.7233 6.8548 6.8548 7.5022 7.5022 7.8965 7.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.3536 0.6124 ( 8742 PWs) bands (ev): -41.3466 -41.3466 -41.3466 -41.3466 -41.3460 -41.3460 -41.2953 -41.2953 -41.1330 -41.1330 -41.1330 -41.1330 -41.1139 -41.1139 -41.1113 -41.1113 2.1815 2.1815 2.1815 2.1815 2.1842 2.1842 2.9233 2.9233 7.4109 7.4109 7.4110 7.4111 7.9327 7.9327 8.4175 8.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.3536-0.0875 ( 8726 PWs) bands (ev): -41.4792 -41.4792 -41.2774 -41.2774 -41.2478 -41.2478 -41.2423 -41.2423 -41.2042 -41.2042 -41.1548 -41.1548 -41.1098 -41.1098 -41.1097 -41.1097 0.9124 0.9124 3.1551 3.1551 3.7562 3.7562 3.9137 3.9137 4.6364 4.6364 5.8345 5.8345 6.9692 6.9692 7.7781 7.7781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5051 0.3499 ( 8730 PWs) bands (ev): -41.3836 -41.3836 -41.3833 -41.3833 -41.2765 -41.2765 -41.2530 -41.2530 -41.1634 -41.1634 -41.1584 -41.1584 -41.1042 -41.1042 -41.1034 -41.1034 1.7540 1.7540 1.7559 1.7559 3.2370 3.2370 3.7753 3.7753 5.7523 5.7523 6.1699 6.1700 7.2911 7.2911 7.3763 7.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5051 0.5249 ( 8724 PWs) bands (ev): -41.4054 -41.4054 -41.3373 -41.3373 -41.2887 -41.2887 -41.2882 -41.2882 -41.1472 -41.1472 -41.1378 -41.1378 -41.1107 -41.1107 -41.1103 -41.1103 1.5383 1.5383 2.2907 2.2907 3.0207 3.0207 3.0344 3.0344 6.7232 6.7233 6.8548 6.8548 7.5022 7.5022 7.8965 7.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5051-0.1750 ( 8728 PWs) bands (ev): -41.4159 -41.4159 -41.3441 -41.3441 -41.2572 -41.2572 -41.2552 -41.2552 -41.1869 -41.1869 -41.1687 -41.1687 -41.0991 -41.0991 -41.0989 -41.0989 1.4382 1.4382 2.1949 2.1949 3.6136 3.6136 3.6680 3.6680 5.1855 5.1855 5.7262 5.7262 7.1468 7.1468 7.3206 7.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5051-0.0000 ( 8749 PWs) bands (ev): -41.4275 -41.4275 -41.2993 -41.2993 -41.2935 -41.2935 -41.2411 -41.2411 -41.2025 -41.2025 -41.1676 -41.1676 -41.0974 -41.0974 -41.0971 -41.0971 1.3340 1.3340 2.8266 2.8266 2.8882 2.8882 4.0313 4.0313 4.6659 4.6659 5.8300 5.8300 7.2221 7.2221 7.6307 7.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4041-0.1750 ( 8709 PWs) bands (ev): -41.4529 -41.4529 -41.3120 -41.3120 -41.2698 -41.2698 -41.2476 -41.2476 -41.1746 -41.1746 -41.1499 -41.1499 -41.1099 -41.1099 -41.1086 -41.1086 1.1180 1.1180 2.6174 2.6174 3.3359 3.3359 3.8672 3.8672 5.5169 5.5169 6.0142 6.0142 7.0306 7.0306 7.8105 7.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4041 0.0000 ( 8718 PWs) bands (ev): -41.4661 -41.4661 -41.2769 -41.2769 -41.2740 -41.2740 -41.2740 -41.2740 -41.1634 -41.1634 -41.1378 -41.1378 -41.1165 -41.1165 -41.1165 -41.1165 1.0129 1.0129 3.2182 3.2182 3.2182 3.2182 3.2603 3.2603 6.1136 6.1136 6.1136 6.1137 7.0719 7.0719 8.4929 8.4931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4041 0.3499 ( 8728 PWs) bands (ev): -41.4159 -41.4159 -41.3441 -41.3441 -41.2572 -41.2572 -41.2552 -41.2552 -41.1869 -41.1869 -41.1687 -41.1687 -41.0991 -41.0991 -41.0989 -41.0989 1.4382 1.4382 2.1949 2.1949 3.6136 3.6136 3.6680 3.6680 5.1855 5.1855 5.7262 5.7262 7.1468 7.1468 7.3206 7.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4041-0.6999 ( 8756 PWs) bands (ev): -41.3629 -41.3629 -41.3619 -41.3619 -41.3036 -41.3036 -41.2414 -41.2414 -41.1898 -41.1898 -41.1822 -41.1822 -41.0924 -41.0924 -41.0922 -41.0922 1.9798 1.9798 1.9888 1.9888 2.7556 2.7556 4.0398 4.0398 5.0638 5.0638 5.3655 5.3655 7.1488 7.1488 8.0732 8.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2525-0.0875 ( 8699 PWs) bands (ev): -41.5077 -41.5077 -41.2550 -41.2550 -41.2491 -41.2491 -41.2333 -41.2333 -41.1869 -41.1869 -41.1462 -41.1462 -41.1238 -41.1238 -41.1225 -41.1225 0.7068 0.7068 3.6149 3.6149 3.6363 3.6363 4.1155 4.1155 5.1379 5.1379 5.5723 5.5723 6.7234 6.7234 8.3177 8.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2525 0.2624 ( 8726 PWs) bands (ev): -41.4792 -41.4792 -41.2774 -41.2774 -41.2478 -41.2478 -41.2423 -41.2423 -41.2042 -41.2042 -41.1548 -41.1548 -41.1098 -41.1098 -41.1097 -41.1097 0.9124 0.9124 3.1551 3.1551 3.7562 3.7562 3.9137 3.9137 4.6364 4.6364 5.8345 5.8345 6.9692 6.9692 7.7781 7.7781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2525 0.4374 ( 8749 PWs) bands (ev): -41.4275 -41.4275 -41.2993 -41.2993 -41.2935 -41.2935 -41.2411 -41.2411 -41.2025 -41.2025 -41.1676 -41.1676 -41.0974 -41.0974 -41.0971 -41.0971 1.3340 1.3340 2.8266 2.8266 2.8882 2.8882 4.0313 4.0313 4.6659 4.6659 5.8300 5.8300 7.2221 7.2221 7.6307 7.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2525-0.6124 ( 8756 PWs) bands (ev): -41.3629 -41.3629 -41.3619 -41.3619 -41.3036 -41.3036 -41.2414 -41.2414 -41.1898 -41.1898 -41.1822 -41.1822 -41.0924 -41.0924 -41.0922 -41.0922 1.9798 1.9798 1.9888 1.9888 2.7556 2.7556 4.0398 4.0398 5.0638 5.0638 5.3655 5.3655 7.1488 7.1488 8.0732 8.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1010-0.0000 ( 8697 PWs) bands (ev): -41.5379 -41.5379 -41.2331 -41.2331 -41.2208 -41.2208 -41.2134 -41.2134 -41.1954 -41.1954 -41.1486 -41.1486 -41.1375 -41.1375 -41.1372 -41.1372 0.5065 0.5065 4.0651 4.0651 4.2345 4.2345 4.5261 4.5261 4.8525 4.8526 5.1467 5.1468 6.5195 6.5195 8.4514 8.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0489 0.0489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1010 0.1750 ( 8712 PWs) bands (ev): -41.5225 -41.5225 -41.2402 -41.2402 -41.2239 -41.2239 -41.2239 -41.2239 -41.2113 -41.2113 -41.1490 -41.1490 -41.1268 -41.1268 -41.1268 -41.1268 0.6066 0.6066 3.9315 3.9315 4.2748 4.2748 4.2875 4.2875 4.2875 4.2875 5.4797 5.4797 6.6844 6.6844 8.3511 8.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0010 0.0010 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1010 0.3499 ( 8726 PWs) bands (ev): -41.4792 -41.4792 -41.2774 -41.2774 -41.2478 -41.2478 -41.2423 -41.2423 -41.2042 -41.2042 -41.1548 -41.1548 -41.1098 -41.1098 -41.1097 -41.1097 0.9124 0.9124 3.1551 3.1551 3.7562 3.7562 3.9137 3.9137 4.6364 4.6364 5.8345 5.8345 6.9692 6.9692 7.7781 7.7781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1010 0.5249 ( 8728 PWs) bands (ev): -41.4159 -41.4159 -41.3441 -41.3441 -41.2572 -41.2572 -41.2552 -41.2552 -41.1869 -41.1869 -41.1687 -41.1687 -41.0991 -41.0991 -41.0989 -41.0989 1.4382 1.4382 2.1949 2.1949 3.6136 3.6136 3.6680 3.6680 5.1855 5.1855 5.7262 5.7262 7.1468 7.1468 7.3206 7.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.1010 0.1750 ( 8723 PWs) bands (ev): -41.4933 -41.4933 -41.2835 -41.2835 -41.2417 -41.2417 -41.2348 -41.2348 -41.1857 -41.1857 -41.1500 -41.1500 -41.1182 -41.1182 -41.1176 -41.1176 0.8082 0.8082 3.0379 3.0379 3.9330 3.9330 4.1294 4.1294 5.1490 5.1490 5.5075 5.5075 6.7478 6.7478 8.1388 8.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1010 0.3499 ( 8709 PWs) bands (ev): -41.4529 -41.4529 -41.3120 -41.3120 -41.2698 -41.2698 -41.2476 -41.2476 -41.1746 -41.1746 -41.1499 -41.1499 -41.1099 -41.1099 -41.1086 -41.1086 1.1180 1.1180 2.6174 2.6174 3.3359 3.3359 3.8672 3.8672 5.5169 5.5169 6.0142 6.0142 7.0306 7.0306 7.8105 7.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.1010 0.5249 ( 8746 PWs) bands (ev): -41.3941 -41.3941 -41.3294 -41.3294 -41.3274 -41.3274 -41.2543 -41.2543 -41.1623 -41.1623 -41.1525 -41.1525 -41.1037 -41.1037 -41.1022 -41.1022 1.6488 1.6488 2.3989 2.3989 2.4136 2.4136 3.7461 3.7461 5.9813 5.9813 6.3886 6.3886 7.2838 7.2838 7.8731 7.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.1010-0.0000 ( 8699 PWs) bands (ev): -41.5077 -41.5077 -41.2550 -41.2550 -41.2491 -41.2491 -41.2333 -41.2333 -41.1869 -41.1869 -41.1462 -41.1462 -41.1238 -41.1238 -41.1225 -41.1225 0.7068 0.7068 3.6149 3.6149 3.6363 3.6363 4.1155 4.1155 5.1379 5.1379 5.5723 5.5723 6.7234 6.7234 8.3177 8.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2525 0.2624 ( 8709 PWs) bands (ev): -41.4529 -41.4529 -41.3120 -41.3120 -41.2698 -41.2698 -41.2476 -41.2476 -41.1746 -41.1746 -41.1499 -41.1499 -41.1099 -41.1099 -41.1086 -41.1086 1.1180 1.1180 2.6174 2.6174 3.3359 3.3359 3.8672 3.8672 5.5169 5.5169 6.0142 6.0142 7.0306 7.0306 7.8106 7.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2525 0.4374 ( 8724 PWs) bands (ev): -41.4054 -41.4054 -41.3373 -41.3373 -41.2887 -41.2887 -41.2882 -41.2882 -41.1472 -41.1472 -41.1378 -41.1378 -41.1107 -41.1107 -41.1103 -41.1103 1.5383 1.5383 2.2907 2.2907 3.0207 3.0207 3.0344 3.0344 6.7232 6.7233 6.8548 6.8548 7.5022 7.5022 7.8965 7.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2525 0.6124 ( 8742 PWs) bands (ev): -41.3466 -41.3466 -41.3466 -41.3466 -41.3460 -41.3460 -41.2953 -41.2953 -41.1330 -41.1330 -41.1330 -41.1330 -41.1139 -41.1139 -41.1113 -41.1113 2.1815 2.1815 2.1815 2.1815 2.1842 2.1842 2.9233 2.9233 7.4109 7.4110 7.4110 7.4111 7.9327 7.9327 8.4175 8.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2525-0.0875 ( 8726 PWs) bands (ev): -41.4792 -41.4792 -41.2774 -41.2774 -41.2478 -41.2478 -41.2423 -41.2423 -41.2042 -41.2042 -41.1548 -41.1548 -41.1098 -41.1098 -41.1097 -41.1097 0.9124 0.9124 3.1551 3.1551 3.7562 3.7562 3.9137 3.9137 4.6364 4.6364 5.8345 5.8345 6.9692 6.9692 7.7781 7.7781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4041 0.3499 ( 8746 PWs) bands (ev): -41.3941 -41.3941 -41.3294 -41.3294 -41.3275 -41.3274 -41.2543 -41.2543 -41.1623 -41.1623 -41.1525 -41.1525 -41.1037 -41.1037 -41.1022 -41.1022 1.6488 1.6488 2.3989 2.3989 2.4136 2.4136 3.7461 3.7461 5.9813 5.9813 6.3886 6.3886 7.2838 7.2838 7.8731 7.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4041 0.5249 ( 8742 PWs) bands (ev): -41.3466 -41.3466 -41.3466 -41.3466 -41.3460 -41.3460 -41.2953 -41.2953 -41.1330 -41.1330 -41.1330 -41.1330 -41.1139 -41.1139 -41.1113 -41.1113 2.1815 2.1815 2.1815 2.1815 2.1842 2.1842 2.9233 2.9233 7.4109 7.4109 7.4110 7.4111 7.9327 7.9327 8.4174 8.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4041-0.1750 ( 8749 PWs) bands (ev): -41.4275 -41.4275 -41.2993 -41.2993 -41.2935 -41.2935 -41.2411 -41.2411 -41.2025 -41.2025 -41.1676 -41.1676 -41.0974 -41.0974 -41.0971 -41.0971 1.3340 1.3340 2.8266 2.8266 2.8882 2.8882 4.0313 4.0313 4.6659 4.6659 5.8300 5.8300 7.2221 7.2221 7.6307 7.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4041-0.0000 ( 8732 PWs) bands (ev): -41.4395 -41.4395 -41.2707 -41.2707 -41.2571 -41.2571 -41.2571 -41.2571 -41.2409 -41.2409 -41.1703 -41.1703 -41.0952 -41.0952 -41.0952 -41.0952 1.2304 1.2304 3.3335 3.3335 3.5726 3.5726 3.5726 3.5726 3.6936 3.6936 5.8378 5.8378 7.5168 7.5168 7.6421 7.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556 0.4374 ( 8746 PWs) bands (ev): -41.3941 -41.3941 -41.3294 -41.3294 -41.3275 -41.3275 -41.2543 -41.2543 -41.1623 -41.1623 -41.1525 -41.1525 -41.1037 -41.1037 -41.1022 -41.1022 1.6488 1.6488 2.3989 2.3989 2.4136 2.4136 3.7461 3.7461 5.9813 5.9813 6.3886 6.3886 7.2838 7.2838 7.8731 7.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.5556 0.6124 ( 8724 PWs) bands (ev): -41.4054 -41.4054 -41.3373 -41.3373 -41.2887 -41.2887 -41.2882 -41.2882 -41.1472 -41.1472 -41.1378 -41.1378 -41.1107 -41.1107 -41.1103 -41.1103 1.5383 1.5383 2.2907 2.2907 3.0207 3.0207 3.0344 3.0344 6.7232 6.7233 6.8548 6.8548 7.5022 7.5022 7.8965 7.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.5556 0.9623 ( 8756 PWs) bands (ev): -41.3629 -41.3629 -41.3619 -41.3619 -41.3036 -41.3036 -41.2414 -41.2414 -41.1898 -41.1898 -41.1822 -41.1822 -41.0924 -41.0924 -41.0922 -41.0922 1.9798 1.9798 1.9888 1.9888 2.7556 2.7556 4.0398 4.0398 5.0638 5.0638 5.3655 5.3655 7.1488 7.1488 8.0732 8.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.5556-0.0875 ( 8733 PWs) bands (ev): -41.3817 -41.3817 -41.3171 -41.3171 -41.2692 -41.2692 -41.2679 -41.2679 -41.2242 -41.2242 -41.1954 -41.1954 -41.0856 -41.0856 -41.0856 -41.0856 1.7748 1.7748 2.5509 2.5509 3.3207 3.3207 3.3546 3.3546 4.1979 4.1979 5.0146 5.0146 7.9544 7.9544 8.0684 8.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4310 0.4310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3536-0.0875 ( 8709 PWs) bands (ev): -41.4529 -41.4529 -41.3120 -41.3120 -41.2698 -41.2698 -41.2476 -41.2476 -41.1746 -41.1746 -41.1499 -41.1499 -41.1099 -41.1099 -41.1086 -41.1086 1.1180 1.1180 2.6174 2.6174 3.3359 3.3359 3.8672 3.8672 5.5169 5.5169 6.0142 6.0142 7.0306 7.0306 7.8105 7.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3536 0.2624 ( 8749 PWs) bands (ev): -41.4275 -41.4275 -41.2993 -41.2993 -41.2935 -41.2935 -41.2411 -41.2411 -41.2025 -41.2025 -41.1676 -41.1676 -41.0974 -41.0974 -41.0971 -41.0971 1.3340 1.3340 2.8266 2.8266 2.8882 2.8882 4.0313 4.0313 4.6659 4.6659 5.8300 5.8300 7.2221 7.2221 7.6307 7.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3536 0.4374 ( 8733 PWs) bands (ev): -41.3817 -41.3817 -41.3171 -41.3171 -41.2692 -41.2692 -41.2679 -41.2679 -41.2242 -41.2242 -41.1954 -41.1954 -41.0856 -41.0856 -41.0856 -41.0856 1.7748 1.7748 2.5509 2.5509 3.3207 3.3207 3.3546 3.3546 4.1979 4.1979 5.0146 5.0146 7.9544 7.9544 8.0684 8.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4310 0.4310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3536-0.6124 ( 8740 PWs) bands (ev): -41.3259 -41.3259 -41.3259 -41.3259 -41.3216 -41.3216 -41.2440 -41.2440 -41.2239 -41.2239 -41.2239 -41.2239 -41.0811 -41.0811 -41.0807 -41.0807 2.4362 2.4362 2.4362 2.4362 2.4787 2.4787 3.8929 3.8929 4.1863 4.1863 4.1863 4.1863 8.1003 8.1003 9.4093 9.4095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6387 0.6387 0.6386 0.6386 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020-0.0000 ( 8723 PWs) bands (ev): -41.4933 -41.4933 -41.2835 -41.2835 -41.2417 -41.2417 -41.2348 -41.2348 -41.1857 -41.1857 -41.1500 -41.1500 -41.1182 -41.1182 -41.1176 -41.1176 0.8082 0.8082 3.0379 3.0379 3.9330 3.9330 4.1294 4.1294 5.1490 5.1490 5.5075 5.5075 6.7478 6.7478 8.1388 8.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020 0.1750 ( 8726 PWs) bands (ev): -41.4792 -41.4792 -41.2774 -41.2774 -41.2478 -41.2478 -41.2423 -41.2423 -41.2042 -41.2042 -41.1548 -41.1548 -41.1098 -41.1098 -41.1097 -41.1097 0.9124 0.9124 3.1551 3.1551 3.7562 3.7562 3.9137 3.9137 4.6364 4.6364 5.8345 5.8345 6.9692 6.9692 7.7781 7.7781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2020 0.3499 ( 8732 PWs) bands (ev): -41.4395 -41.4395 -41.2707 -41.2707 -41.2571 -41.2571 -41.2571 -41.2571 -41.2409 -41.2409 -41.1703 -41.1703 -41.0952 -41.0952 -41.0952 -41.0952 1.2304 1.2304 3.3335 3.3335 3.5726 3.5726 3.5726 3.5726 3.6936 3.6936 5.8378 5.8378 7.5168 7.5168 7.6421 7.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020 0.5249 ( 8733 PWs) bands (ev): -41.3817 -41.3817 -41.3171 -41.3171 -41.2692 -41.2692 -41.2679 -41.2679 -41.2242 -41.2242 -41.1954 -41.1954 -41.0856 -41.0856 -41.0856 -41.0856 1.7748 1.7748 2.5509 2.5509 3.3207 3.3207 3.3546 3.3546 4.1979 4.1979 5.0146 5.0146 7.9544 7.9544 8.0684 8.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4310 0.4310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0505 0.0875 ( 8699 PWs) bands (ev): -41.5077 -41.5077 -41.2550 -41.2550 -41.2491 -41.2491 -41.2333 -41.2333 -41.1869 -41.1869 -41.1462 -41.1462 -41.1238 -41.1238 -41.1225 -41.1225 0.7068 0.7068 3.6148 3.6149 3.6364 3.6364 4.1155 4.1155 5.1379 5.1379 5.5723 5.5723 6.7234 6.7234 8.3177 8.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0505 0.2624 ( 8726 PWs) bands (ev): -41.4792 -41.4792 -41.2774 -41.2774 -41.2478 -41.2478 -41.2423 -41.2423 -41.2042 -41.2042 -41.1548 -41.1548 -41.1098 -41.1098 -41.1097 -41.1097 0.9124 0.9124 3.1551 3.1551 3.7562 3.7562 3.9137 3.9137 4.6364 4.6364 5.8345 5.8345 6.9692 6.9692 7.7781 7.7781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0505 0.4374 ( 8749 PWs) bands (ev): -41.4275 -41.4275 -41.2993 -41.2993 -41.2935 -41.2935 -41.2411 -41.2411 -41.2025 -41.2025 -41.1676 -41.1676 -41.0974 -41.0974 -41.0971 -41.0971 1.3340 1.3340 2.8266 2.8266 2.8882 2.8882 4.0313 4.0313 4.6659 4.6659 5.8300 5.8300 7.2221 7.2221 7.6307 7.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0505 0.6124 ( 8756 PWs) bands (ev): -41.3629 -41.3629 -41.3619 -41.3619 -41.3036 -41.3036 -41.2414 -41.2414 -41.1898 -41.1898 -41.1822 -41.1822 -41.0924 -41.0924 -41.0922 -41.0922 1.9798 1.9798 1.9888 1.9888 2.7556 2.7556 4.0398 4.0398 5.0638 5.0638 5.3655 5.3655 7.1488 7.1488 8.0732 8.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1515 0.2624 ( 8736 PWs) bands (ev): -41.4281 -41.4281 -41.3538 -41.3538 -41.2512 -41.2512 -41.2489 -41.2489 -41.1723 -41.1723 -41.1590 -41.1590 -41.1064 -41.1064 -41.1060 -41.1060 1.3275 1.3275 2.0768 2.0768 3.8000 3.8000 3.8649 3.8649 5.4890 5.4891 5.6429 5.6430 7.0890 7.0890 7.6031 7.6031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1515 0.4374 ( 8730 PWs) bands (ev): -41.3836 -41.3836 -41.3833 -41.3833 -41.2765 -41.2765 -41.2530 -41.2530 -41.1634 -41.1634 -41.1584 -41.1584 -41.1042 -41.1042 -41.1034 -41.1034 1.7540 1.7540 1.7559 1.7559 3.2370 3.2370 3.7753 3.7753 5.7523 5.7523 6.1699 6.1700 7.2911 7.2911 7.3763 7.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1515 0.6124 ( 8746 PWs) bands (ev): -41.3941 -41.3941 -41.3294 -41.3294 -41.3275 -41.3275 -41.2543 -41.2543 -41.1623 -41.1623 -41.1525 -41.1525 -41.1037 -41.1037 -41.1022 -41.1022 1.6488 1.6488 2.3989 2.3989 2.4136 2.4136 3.7461 3.7461 5.9813 5.9813 6.3886 6.3886 7.2838 7.2838 7.8731 7.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1515-0.0875 ( 8709 PWs) bands (ev): -41.4529 -41.4529 -41.3120 -41.3120 -41.2698 -41.2698 -41.2476 -41.2476 -41.1746 -41.1746 -41.1499 -41.1499 -41.1099 -41.1099 -41.1086 -41.1086 1.1180 1.1180 2.6174 2.6174 3.3359 3.3359 3.8672 3.8672 5.5169 5.5169 6.0142 6.0142 7.0306 7.0306 7.8106 7.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.3030 0.3499 ( 8730 PWs) bands (ev): -41.3836 -41.3836 -41.3833 -41.3833 -41.2765 -41.2765 -41.2530 -41.2530 -41.1634 -41.1634 -41.1584 -41.1584 -41.1042 -41.1042 -41.1034 -41.1034 1.7540 1.7540 1.7559 1.7559 3.2370 3.2370 3.7753 3.7753 5.7523 5.7523 6.1699 6.1700 7.2911 7.2911 7.3763 7.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.3030 0.5249 ( 8724 PWs) bands (ev): -41.4054 -41.4054 -41.3373 -41.3373 -41.2887 -41.2887 -41.2882 -41.2882 -41.1472 -41.1472 -41.1378 -41.1378 -41.1107 -41.1107 -41.1103 -41.1103 1.5383 1.5383 2.2907 2.2907 3.0207 3.0207 3.0344 3.0344 6.7232 6.7233 6.8548 6.8548 7.5022 7.5022 7.8965 7.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.3030-0.1750 ( 8728 PWs) bands (ev): -41.4159 -41.4159 -41.3441 -41.3441 -41.2572 -41.2572 -41.2552 -41.2552 -41.1869 -41.1869 -41.1687 -41.1687 -41.0991 -41.0991 -41.0989 -41.0989 1.4382 1.4382 2.1949 2.1949 3.6136 3.6136 3.6680 3.6680 5.1855 5.1855 5.7262 5.7262 7.1468 7.1468 7.3206 7.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.3030-0.0000 ( 8749 PWs) bands (ev): -41.4275 -41.4275 -41.2993 -41.2993 -41.2935 -41.2935 -41.2411 -41.2411 -41.2025 -41.2025 -41.1676 -41.1676 -41.0974 -41.0974 -41.0971 -41.0971 1.3340 1.3340 2.8266 2.8266 2.8882 2.8882 4.0313 4.0313 4.6659 4.6659 5.8300 5.8300 7.2221 7.2221 7.6307 7.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4546 0.4374 ( 8746 PWs) bands (ev): -41.3941 -41.3941 -41.3294 -41.3294 -41.3274 -41.3274 -41.2543 -41.2543 -41.1623 -41.1623 -41.1525 -41.1525 -41.1037 -41.1037 -41.1022 -41.1022 1.6488 1.6488 2.3989 2.3989 2.4136 2.4136 3.7461 3.7461 5.9813 5.9813 6.3886 6.3886 7.2838 7.2838 7.8731 7.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4546 0.6124 ( 8724 PWs) bands (ev): -41.4054 -41.4054 -41.3373 -41.3373 -41.2887 -41.2887 -41.2882 -41.2882 -41.1472 -41.1472 -41.1378 -41.1378 -41.1107 -41.1107 -41.1103 -41.1103 1.5383 1.5383 2.2907 2.2907 3.0207 3.0207 3.0344 3.0344 6.7232 6.7233 6.8548 6.8548 7.5022 7.5022 7.8965 7.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4546 0.9623 ( 8756 PWs) bands (ev): -41.3629 -41.3629 -41.3619 -41.3619 -41.3036 -41.3036 -41.2414 -41.2414 -41.1898 -41.1898 -41.1822 -41.1822 -41.0924 -41.0924 -41.0922 -41.0922 1.9798 1.9798 1.9888 1.9888 2.7556 2.7556 4.0398 4.0398 5.0638 5.0638 5.3655 5.3655 7.1488 7.1488 8.0732 8.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4546-0.0875 ( 8733 PWs) bands (ev): -41.3817 -41.3817 -41.3171 -41.3171 -41.2692 -41.2692 -41.2679 -41.2679 -41.2242 -41.2242 -41.1954 -41.1954 -41.0856 -41.0856 -41.0856 -41.0856 1.7748 1.7748 2.5509 2.5509 3.3207 3.3207 3.3546 3.3546 4.1979 4.1979 5.0146 5.0146 7.9544 7.9544 8.0684 8.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4310 0.4310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061 0.5249 ( 8730 PWs) bands (ev): -41.3836 -41.3836 -41.3833 -41.3833 -41.2765 -41.2765 -41.2530 -41.2530 -41.1634 -41.1634 -41.1584 -41.1584 -41.1042 -41.1042 -41.1034 -41.1034 1.7540 1.7540 1.7559 1.7559 3.2370 3.2370 3.7753 3.7753 5.7523 5.7523 6.1699 6.1700 7.2911 7.2911 7.3763 7.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.6061 0.8748 ( 8756 PWs) bands (ev): -41.3629 -41.3629 -41.3619 -41.3619 -41.3036 -41.3036 -41.2414 -41.2414 -41.1898 -41.1898 -41.1822 -41.1822 -41.0924 -41.0924 -41.0922 -41.0922 1.9798 1.9798 1.9888 1.9888 2.7556 2.7556 4.0398 4.0398 5.0638 5.0638 5.3655 5.3655 7.1488 7.1488 8.0732 8.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.6061 1.0498 ( 8740 PWs) bands (ev): -41.3259 -41.3259 -41.3259 -41.3259 -41.3216 -41.3216 -41.2440 -41.2440 -41.2239 -41.2239 -41.2239 -41.2239 -41.0811 -41.0811 -41.0807 -41.0807 2.4362 2.4362 2.4362 2.4362 2.4787 2.4787 3.8929 3.8929 4.1863 4.1863 4.1863 4.1863 8.1003 8.1003 9.4094 9.4096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6387 0.6387 0.6386 0.6386 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061-0.0000 ( 8724 PWs) bands (ev): -41.3321 -41.3321 -41.2833 -41.2833 -41.2772 -41.2772 -41.2772 -41.2772 -41.2707 -41.2707 -41.2339 -41.2339 -41.0764 -41.0764 -41.0764 -41.0764 2.3477 2.3477 3.0837 3.0837 3.1627 3.1627 3.1627 3.1627 3.2302 3.2302 4.0023 4.0023 9.2437 9.2437 9.3666 9.3666 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030-0.0000 ( 8736 PWs) bands (ev): -41.4281 -41.4281 -41.3538 -41.3538 -41.2512 -41.2512 -41.2489 -41.2489 -41.1723 -41.1723 -41.1590 -41.1590 -41.1064 -41.1064 -41.1060 -41.1060 1.3275 1.3275 2.0768 2.0768 3.8000 3.8000 3.8649 3.8649 5.4890 5.4891 5.6429 5.6430 7.0890 7.0890 7.6031 7.6031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3030 0.1750 ( 8728 PWs) bands (ev): -41.4159 -41.4159 -41.3441 -41.3441 -41.2572 -41.2572 -41.2552 -41.2552 -41.1869 -41.1869 -41.1687 -41.1687 -41.0991 -41.0991 -41.0989 -41.0989 1.4382 1.4382 2.1949 2.1949 3.6136 3.6136 3.6680 3.6680 5.1855 5.1855 5.7262 5.7262 7.1468 7.1468 7.3206 7.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3030 0.3499 ( 8733 PWs) bands (ev): -41.3817 -41.3817 -41.3171 -41.3171 -41.2692 -41.2692 -41.2679 -41.2679 -41.2242 -41.2242 -41.1954 -41.1954 -41.0856 -41.0856 -41.0856 -41.0856 1.7748 1.7748 2.5509 2.5509 3.3207 3.3207 3.3546 3.3546 4.1979 4.1979 5.0146 5.0146 7.9544 7.9544 8.0684 8.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4310 0.4310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030 0.5249 ( 8724 PWs) bands (ev): -41.3321 -41.3321 -41.2833 -41.2833 -41.2772 -41.2772 -41.2772 -41.2772 -41.2707 -41.2707 -41.2339 -41.2339 -41.0764 -41.0764 -41.0764 -41.0764 2.3477 2.3477 3.0837 3.0837 3.1627 3.1627 3.1627 3.1627 3.2302 3.2302 4.0023 4.0023 9.2437 9.2437 9.3666 9.3666 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515 0.0875 ( 8709 PWs) bands (ev): -41.4529 -41.4529 -41.3120 -41.3120 -41.2698 -41.2698 -41.2476 -41.2476 -41.1746 -41.1746 -41.1499 -41.1499 -41.1099 -41.1099 -41.1086 -41.1086 1.1180 1.1180 2.6174 2.6174 3.3359 3.3359 3.8672 3.8672 5.5169 5.5169 6.0142 6.0142 7.0306 7.0306 7.8105 7.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1515 0.2624 ( 8749 PWs) bands (ev): -41.4275 -41.4275 -41.2993 -41.2993 -41.2935 -41.2935 -41.2411 -41.2411 -41.2025 -41.2025 -41.1676 -41.1676 -41.0974 -41.0974 -41.0971 -41.0971 1.3340 1.3340 2.8266 2.8266 2.8882 2.8882 4.0313 4.0313 4.6659 4.6659 5.8300 5.8300 7.2221 7.2221 7.6307 7.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1515 0.4374 ( 8733 PWs) bands (ev): -41.3817 -41.3817 -41.3171 -41.3171 -41.2692 -41.2692 -41.2679 -41.2679 -41.2242 -41.2242 -41.1954 -41.1954 -41.0856 -41.0856 -41.0856 -41.0856 1.7748 1.7748 2.5509 2.5509 3.3207 3.3207 3.3546 3.3546 4.1979 4.1979 5.0146 5.0146 7.9544 7.9544 8.0684 8.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4310 0.4310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515 0.6124 ( 8740 PWs) bands (ev): -41.3259 -41.3259 -41.3259 -41.3259 -41.3216 -41.3216 -41.2440 -41.2440 -41.2239 -41.2239 -41.2239 -41.2239 -41.0811 -41.0811 -41.0807 -41.0807 2.4362 2.4362 2.4362 2.4362 2.4787 2.4787 3.8929 3.8929 4.1863 4.1863 4.1863 4.1863 8.1003 8.1003 9.4094 9.4096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6387 0.6387 0.6386 0.6386 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1750 ( 8709 PWs) bands (ev): -41.4529 -41.4529 -41.3120 -41.3120 -41.2698 -41.2698 -41.2476 -41.2476 -41.1746 -41.1746 -41.1499 -41.1499 -41.1099 -41.1099 -41.1086 -41.1086 1.1180 1.1180 2.6174 2.6174 3.3359 3.3359 3.8672 3.8672 5.5169 5.5169 6.0142 6.0142 7.0306 7.0306 7.8105 7.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0000 0.3499 ( 8728 PWs) bands (ev): -41.4159 -41.4159 -41.3441 -41.3441 -41.2572 -41.2572 -41.2552 -41.2552 -41.1869 -41.1869 -41.1687 -41.1687 -41.0991 -41.0991 -41.0989 -41.0989 1.4382 1.4382 2.1949 2.1949 3.6136 3.6136 3.6680 3.6680 5.1855 5.1855 5.7262 5.7262 7.1468 7.1468 7.3206 7.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0000 0.5249 ( 8756 PWs) bands (ev): -41.3629 -41.3629 -41.3619 -41.3619 -41.3036 -41.3036 -41.2414 -41.2414 -41.1898 -41.1898 -41.1822 -41.1822 -41.0924 -41.0924 -41.0922 -41.0922 1.9798 1.9798 1.9888 1.9888 2.7556 2.7556 4.0398 4.0398 5.0638 5.0638 5.3655 5.3655 7.1488 7.1488 8.0732 8.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0000-0.0000 ( 8718 PWs) bands (ev): -41.4661 -41.4661 -41.2769 -41.2769 -41.2740 -41.2740 -41.2740 -41.2740 -41.1634 -41.1634 -41.1378 -41.1378 -41.1165 -41.1165 -41.1165 -41.1165 1.0129 1.0129 3.2182 3.2182 3.2182 3.2182 3.2603 3.2603 6.1136 6.1136 6.1136 6.1137 7.0719 7.0719 8.4929 8.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.1941 ev ! total energy = -118.40665378 Ry Harris-Foulkes estimate = -118.40665378 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -64.09720629 Ry hartree contribution = 27.81147527 Ry xc contribution = -29.90923247 Ry ewald contribution = -52.21151225 Ry smearing contrib. (-TS) = -0.00017804 Ry convergence has been achieved in 7 iterations Writing output data file Li.save init_run : 21.19s CPU 10.96s WALL ( 1 calls) electrons : 212.46s CPU 109.93s WALL ( 1 calls) Called by init_run: wfcinit : 20.90s CPU 10.80s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 177.11s CPU 91.68s WALL ( 8 calls) sum_band : 35.00s CPU 18.05s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 8 calls) v_h : 0.02s CPU 0.01s WALL ( 8 calls) v_xc : 0.09s CPU 0.05s WALL ( 8 calls) newd : 0.26s CPU 0.13s WALL ( 8 calls) mix_rho : 0.04s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.34s WALL ( 1700 calls) cegterg : 171.36s CPU 88.75s WALL ( 800 calls) Called by sum_band: sum_band:bec : 1.56s CPU 0.81s WALL ( 800 calls) addusdens : 0.08s CPU 0.05s WALL ( 8 calls) Called by *egterg: h_psi : 153.09s CPU 79.45s WALL ( 2421 calls) s_psi : 4.37s CPU 2.26s WALL ( 2421 calls) g_psi : 0.28s CPU 0.11s WALL ( 1521 calls) cdiaghg : 19.52s CPU 9.98s WALL ( 2221 calls) cegterg:over : 3.81s CPU 1.95s WALL ( 1521 calls) cegterg:upda : 3.33s CPU 1.72s WALL ( 1521 calls) cegterg:last : 1.45s CPU 0.73s WALL ( 800 calls) cdiaghg:chol : 1.38s CPU 0.63s WALL ( 2221 calls) cdiaghg:inve : 0.21s CPU 0.13s WALL ( 2221 calls) cdiaghg:para : 1.14s CPU 0.61s WALL ( 4442 calls) Called by h_psi: h_psi:vloc : 141.28s CPU 73.41s WALL ( 2421 calls) h_psi:vnl : 11.32s CPU 5.83s WALL ( 2421 calls) add_vuspsi : 5.45s CPU 2.74s WALL ( 2421 calls) General routines calbec : 7.86s CPU 4.10s WALL ( 3221 calls) fft : 0.23s CPU 0.11s WALL ( 153 calls) fftw : 163.00s CPU 84.76s WALL ( 328536 calls) Parallel routines fft_scatter : 66.22s CPU 34.55s WALL ( 328689 calls) PWSCF : 3m59.12s CPU 2m11.23s WALL This run was terminated on: 4:14:29 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=