Program PWSCF v.5.1.1 starts on 28Aug2015 at 3:11:25 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 24 7 1065 519 93 Max 40 25 8 1068 545 97 Sum 1881 1175 375 51173 25651 4585 bravais-lattice index = 14 lattice parameter (alat) = 8.8701 a.u. unit-cell volume = 537.2351 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.870105 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 F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 F 7.00 18.99840 F( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_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: E 1 s 2 -E -1 -s -2 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: 51173 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 25651 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 144, 40) NL pseudopotentials 0.08 Mb ( 72, 70) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1067) G-vector shells 0.00 Mb ( 273) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 144, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.09 Mb ( 70, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.99945, renormalised to 32.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 39.8 secs per-process dynamical memory: 27.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 57.1 secs total energy = -205.50709732 Ry Harris-Foulkes estimate = -205.71632133 Ry estimated scf accuracy < 0.54021508 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 2.0 total cpu time spent up to now is 68.8 secs total energy = -205.56049069 Ry Harris-Foulkes estimate = -205.57116225 Ry estimated scf accuracy < 0.05132088 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.0 total cpu time spent up to now is 79.8 secs total energy = -205.56694437 Ry Harris-Foulkes estimate = -205.56652459 Ry estimated scf accuracy < 0.01200284 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 2.4 total cpu time spent up to now is 90.6 secs total energy = -205.56749026 Ry Harris-Foulkes estimate = -205.56763228 Ry estimated scf accuracy < 0.00041809 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 4.4 total cpu time spent up to now is 107.4 secs total energy = -205.56756816 Ry Harris-Foulkes estimate = -205.56756956 Ry estimated scf accuracy < 0.00002706 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 121.2 secs total energy = -205.56757516 Ry Harris-Foulkes estimate = -205.56757407 Ry estimated scf accuracy < 0.00000177 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 134.0 secs total energy = -205.56757455 Ry Harris-Foulkes estimate = -205.56757557 Ry estimated scf accuracy < 0.00000190 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 146.0 secs total energy = -205.56757510 Ry Harris-Foulkes estimate = -205.56757506 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 1.9 total cpu time spent up to now is 156.0 secs total energy = -205.56757512 Ry Harris-Foulkes estimate = -205.56757510 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 167.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3151 PWs) bands (ev): -24.8095 -24.8095 -23.6593 -23.6593 -23.6555 -23.6555 -23.6555 -23.6555 -7.8437 -7.8437 -6.5367 -6.5367 -6.5367 -6.5367 -6.5265 -6.5265 -4.3768 -4.3768 -4.3768 -4.3768 -4.1439 -4.1439 -4.0828 -4.0828 -4.0828 -4.0828 -3.8068 -3.8068 -3.7763 -3.7763 -3.7763 -3.7763 4.8486 4.8486 10.9575 10.9575 10.9695 10.9695 10.9695 10.9695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1750 ( 3197 PWs) bands (ev): -24.7889 -24.7889 -23.6732 -23.6730 -23.6654 -23.6651 -23.6570 -23.6569 -7.8971 -7.8971 -6.5461 -6.5453 -6.4903 -6.4900 -6.3914 -6.3908 -4.4834 -4.4775 -4.4471 -4.4422 -4.2601 -4.2554 -4.1545 -4.1501 -4.1045 -4.1037 -3.7517 -3.7487 -3.7175 -3.7111 -3.6657 -3.6606 5.1548 5.1549 10.7219 10.7280 10.7955 10.8052 10.9310 10.9324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3499 ( 3202 PWs) bands (ev): -24.7397 -24.7396 -23.7124 -23.7121 -23.6839 -23.6836 -23.6580 -23.6580 -7.9843 -7.9842 -6.5721 -6.5711 -6.3718 -6.3714 -6.0893 -6.0879 -4.6665 -4.6573 -4.5870 -4.5821 -4.5602 -4.5558 -4.2536 -4.2522 -4.1353 -4.1348 -3.6745 -3.6721 -3.5787 -3.5730 -3.4773 -3.4731 5.9715 5.9717 9.8882 9.8892 10.3990 10.4068 10.8410 10.8429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 ( 3198 PWs) bands (ev): -24.6966 -24.6966 -23.7481 -23.7479 -23.6981 -23.6979 -23.6587 -23.6587 -8.0330 -8.0330 -6.5915 -6.5911 -6.2371 -6.2370 -5.8481 -5.8469 -4.9039 -4.9031 -4.7517 -4.7499 -4.6326 -4.6308 -4.3492 -4.3490 -4.1545 -4.1543 -3.6252 -3.6245 -3.4751 -3.4731 -3.3586 -3.3570 7.0291 7.0296 8.7466 8.7473 10.0919 10.0945 10.7544 10.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3197 PWs) bands (ev): -24.7889 -24.7889 -23.6732 -23.6730 -23.6654 -23.6651 -23.6570 -23.6569 -7.8971 -7.8971 -6.5461 -6.5453 -6.4903 -6.4900 -6.3914 -6.3908 -4.4834 -4.4775 -4.4471 -4.4422 -4.2601 -4.2554 -4.1545 -4.1501 -4.1045 -4.1037 -3.7517 -3.7487 -3.7175 -3.7111 -3.6657 -3.6606 5.1548 5.1549 10.7219 10.7280 10.7955 10.8052 10.9310 10.9324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624 ( 3199 PWs) bands (ev): -24.7538 -24.7538 -23.7003 -23.7002 -23.6746 -23.6746 -23.6624 -23.6623 -7.9634 -7.9633 -6.5246 -6.5236 -6.4574 -6.4568 -6.1672 -6.1664 -4.6019 -4.5991 -4.5700 -4.5682 -4.4636 -4.4571 -4.2101 -4.2086 -4.1464 -4.1447 -3.6983 -3.6980 -3.5926 -3.5924 -3.5376 -3.5338 5.7149 5.7150 10.2270 10.2272 10.5290 10.5310 10.7995 10.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4374 ( 3212 PWs) bands (ev): -24.7068 -24.7068 -23.7333 -23.7331 -23.6947 -23.6945 -23.6652 -23.6651 -8.0222 -8.0221 -6.5322 -6.5314 -6.3231 -6.3227 -5.9396 -5.9385 -4.8085 -4.8073 -4.7174 -4.7148 -4.5970 -4.5932 -4.3274 -4.3221 -4.1826 -4.1786 -3.6179 -3.6169 -3.4945 -3.4918 -3.3999 -3.3974 6.6618 6.6622 9.3492 9.3496 10.0332 10.0366 10.6513 10.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3201 PWs) bands (ev): -24.6845 -24.6845 -23.7487 -23.7487 -23.7046 -23.7045 -23.6658 -23.6657 -8.0421 -8.0420 -6.5400 -6.5397 -6.2152 -6.2149 -5.8882 -5.8880 -4.8906 -4.8888 -4.7739 -4.7721 -4.6411 -4.6380 -4.4002 -4.3937 -4.1944 -4.1903 -3.5825 -3.5819 -3.4552 -3.4538 -3.3441 -3.3441 7.4639 7.4640 8.5260 8.5265 9.8422 9.8437 10.5868 10.5882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3202 PWs) bands (ev): -24.7397 -24.7396 -23.7124 -23.7121 -23.6839 -23.6836 -23.6580 -23.6580 -7.9843 -7.9842 -6.5721 -6.5711 -6.3718 -6.3714 -6.0893 -6.0879 -4.6665 -4.6573 -4.5870 -4.5821 -4.5602 -4.5558 -4.2536 -4.2522 -4.1353 -4.1348 -3.6745 -3.6721 -3.5787 -3.5730 -3.4773 -3.4731 5.9715 5.9717 9.8882 9.8892 10.3990 10.4068 10.8410 10.8429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3499 ( 3212 PWs) bands (ev): -24.7068 -24.7068 -23.7333 -23.7331 -23.6947 -23.6945 -23.6652 -23.6651 -8.0222 -8.0221 -6.5322 -6.5314 -6.3231 -6.3227 -5.9396 -5.9385 -4.8085 -4.8073 -4.7174 -4.7148 -4.5970 -4.5932 -4.3274 -4.3221 -4.1826 -4.1786 -3.6179 -3.6169 -3.4945 -3.4918 -3.3999 -3.3974 6.6618 6.6622 9.3492 9.3496 10.0332 10.0366 10.6513 10.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3204 PWs) bands (ev): -24.6794 -24.6794 -23.7377 -23.7376 -23.7151 -23.7151 -23.6723 -23.6723 -8.0445 -8.0444 -6.4647 -6.4643 -6.2197 -6.2194 -5.9911 -5.9906 -4.8298 -4.8284 -4.7736 -4.7703 -4.6059 -4.6050 -4.4548 -4.4512 -4.2359 -4.2346 -3.5327 -3.5321 -3.4642 -3.4628 -3.3474 -3.3467 7.5337 7.5341 8.9466 8.9470 9.3163 9.3180 10.4760 10.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3199 PWs) bands (ev): -24.7538 -24.7538 -23.7003 -23.7002 -23.6746 -23.6746 -23.6624 -23.6623 -7.9634 -7.9633 -6.5246 -6.5236 -6.4574 -6.4568 -6.1672 -6.1664 -4.6019 -4.5991 -4.5700 -4.5682 -4.4636 -4.4571 -4.2101 -4.2086 -4.1464 -4.1447 -3.6983 -3.6980 -3.5926 -3.5924 -3.5376 -3.5338 5.7149 5.7150 10.2270 10.2272 10.5290 10.5310 10.7995 10.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624 ( 3198 PWs) bands (ev): -24.6966 -24.6966 -23.7481 -23.7479 -23.6981 -23.6979 -23.6587 -23.6587 -8.0330 -8.0330 -6.5915 -6.5911 -6.2371 -6.2370 -5.8481 -5.8469 -4.9039 -4.9031 -4.7517 -4.7499 -4.6326 -4.6308 -4.3492 -4.3490 -4.1545 -4.1543 -3.6252 -3.6245 -3.4751 -3.4731 -3.3586 -3.3570 7.0291 7.0296 8.7466 8.7473 10.0919 10.0945 10.7544 10.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3201 PWs) bands (ev): -24.6845 -24.6845 -23.7487 -23.7487 -23.7046 -23.7045 -23.6658 -23.6657 -8.0421 -8.0420 -6.5400 -6.5397 -6.2152 -6.2149 -5.8882 -5.8880 -4.8906 -4.8888 -4.7739 -4.7721 -4.6411 -4.6380 -4.4002 -4.3937 -4.1944 -4.1903 -3.5825 -3.5819 -3.4552 -3.4538 -3.3441 -3.3441 7.4639 7.4640 8.5260 8.5265 9.8422 9.8437 10.5868 10.5882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3204 PWs) bands (ev): -24.6794 -24.6794 -23.7377 -23.7376 -23.7151 -23.7151 -23.6723 -23.6723 -8.0445 -8.0444 -6.4647 -6.4643 -6.2197 -6.2194 -5.9911 -5.9906 -4.8298 -4.8284 -4.7736 -4.7703 -4.6059 -4.6050 -4.4548 -4.4512 -4.2359 -4.2346 -3.5327 -3.5321 -3.4642 -3.4628 -3.3474 -3.3467 7.5337 7.5341 8.9466 8.9470 9.3163 9.3180 10.4760 10.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3212 PWs) bands (ev): -24.7068 -24.7068 -23.7333 -23.7331 -23.6947 -23.6945 -23.6652 -23.6651 -8.0222 -8.0221 -6.5322 -6.5314 -6.3231 -6.3227 -5.9396 -5.9385 -4.8085 -4.8073 -4.7174 -4.7148 -4.5970 -4.5932 -4.3274 -4.3221 -4.1826 -4.1786 -3.6179 -3.6169 -3.4945 -3.4918 -3.3999 -3.3974 6.6618 6.6622 9.3492 9.3496 10.0332 10.0366 10.6513 10.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3197 PWs) bands (ev): -24.7889 -24.7889 -23.6732 -23.6730 -23.6654 -23.6651 -23.6570 -23.6569 -7.8971 -7.8971 -6.5461 -6.5453 -6.4903 -6.4900 -6.3914 -6.3908 -4.4834 -4.4775 -4.4471 -4.4422 -4.2601 -4.2554 -4.1545 -4.1501 -4.1045 -4.1037 -3.7517 -3.7487 -3.7175 -3.7111 -3.6657 -3.6606 5.1548 5.1549 10.7219 10.7280 10.7955 10.8052 10.9310 10.9324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624 ( 3199 PWs) bands (ev): -24.7538 -24.7538 -23.7003 -23.7002 -23.6746 -23.6746 -23.6624 -23.6623 -7.9634 -7.9633 -6.5246 -6.5236 -6.4574 -6.4568 -6.1672 -6.1664 -4.6019 -4.5991 -4.5700 -4.5682 -4.4636 -4.4571 -4.2101 -4.2086 -4.1464 -4.1447 -3.6983 -3.6980 -3.5926 -3.5924 -3.5376 -3.5338 5.7149 5.7150 10.2270 10.2272 10.5290 10.5310 10.7995 10.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4374 ( 3212 PWs) bands (ev): -24.7068 -24.7068 -23.7333 -23.7331 -23.6947 -23.6945 -23.6652 -23.6651 -8.0222 -8.0221 -6.5322 -6.5314 -6.3231 -6.3227 -5.9396 -5.9385 -4.8085 -4.8073 -4.7174 -4.7148 -4.5970 -4.5932 -4.3274 -4.3221 -4.1826 -4.1786 -3.6179 -3.6169 -3.4945 -3.4918 -3.3999 -3.3974 6.6618 6.6622 9.3492 9.3496 10.0332 10.0366 10.6513 10.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3201 PWs) bands (ev): -24.6845 -24.6845 -23.7487 -23.7487 -23.7046 -23.7045 -23.6658 -23.6657 -8.0421 -8.0420 -6.5400 -6.5397 -6.2152 -6.2149 -5.8882 -5.8880 -4.8906 -4.8888 -4.7739 -4.7721 -4.6411 -4.6380 -4.4002 -4.3937 -4.1944 -4.1903 -3.5825 -3.5819 -3.4552 -3.4538 -3.3441 -3.3441 7.4639 7.4640 8.5260 8.5265 9.8422 9.8437 10.5868 10.5882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3199 PWs) bands (ev): -24.7538 -24.7538 -23.7003 -23.7002 -23.6746 -23.6746 -23.6624 -23.6623 -7.9634 -7.9633 -6.5246 -6.5236 -6.4574 -6.4568 -6.1672 -6.1664 -4.6019 -4.5991 -4.5700 -4.5682 -4.4636 -4.4571 -4.2101 -4.2086 -4.1464 -4.1447 -3.6983 -3.6980 -3.5926 -3.5924 -3.5376 -3.5338 5.7149 5.7150 10.2270 10.2272 10.5290 10.5310 10.7995 10.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3499 ( 3202 PWs) bands (ev): -24.7197 -24.7197 -23.7264 -23.7264 -23.6769 -23.6769 -23.6745 -23.6745 -7.9950 -7.9950 -6.4841 -6.4825 -6.4784 -6.4784 -5.9694 -5.9694 -4.7265 -4.7265 -4.6188 -4.6156 -4.6156 -4.6117 -4.2402 -4.2402 -4.2050 -4.2036 -3.6627 -3.6627 -3.4844 -3.4844 -3.4675 -3.4629 6.4436 6.4436 9.6603 9.6603 10.3186 10.3186 10.3234 10.3281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3207 PWs) bands (ev): -24.6911 -24.6911 -23.7360 -23.7359 -23.6991 -23.6990 -23.6766 -23.6766 -8.0131 -8.0131 -6.4980 -6.4977 -6.3245 -6.3242 -6.0079 -6.0077 -4.7427 -4.7412 -4.6767 -4.6730 -4.6329 -4.6314 -4.3668 -4.3663 -4.2438 -4.2433 -3.5829 -3.5827 -3.4655 -3.4645 -3.3983 -3.3971 7.3821 7.3824 8.9548 8.9551 9.7262 9.7275 10.1487 10.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3211 PWs) bands (ev): -24.7685 -24.7685 -23.6760 -23.6760 -23.6727 -23.6727 -23.6710 -23.6710 -7.9456 -7.9456 -6.4494 -6.4494 -6.4423 -6.4423 -6.3636 -6.3636 -4.5958 -4.5958 -4.5256 -4.5256 -4.2657 -4.2657 -4.2107 -4.2107 -4.1862 -4.1862 -3.6723 -3.6723 -3.6478 -3.6478 -3.6064 -3.6064 5.4445 5.4445 10.6117 10.6117 10.6246 10.6246 10.7985 10.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624 ( 3212 PWs) bands (ev): -24.7068 -24.7068 -23.7333 -23.7331 -23.6947 -23.6945 -23.6652 -23.6651 -8.0222 -8.0221 -6.5322 -6.5314 -6.3231 -6.3227 -5.9396 -5.9385 -4.8085 -4.8073 -4.7174 -4.7148 -4.5970 -4.5932 -4.3274 -4.3221 -4.1826 -4.1786 -3.6179 -3.6169 -3.4945 -3.4918 -3.3999 -3.3974 6.6618 6.6622 9.3492 9.3496 10.0332 10.0366 10.6513 10.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3207 PWs) bands (ev): -24.6911 -24.6911 -23.7360 -23.7359 -23.6991 -23.6990 -23.6766 -23.6766 -8.0131 -8.0131 -6.4980 -6.4977 -6.3245 -6.3242 -6.0079 -6.0077 -4.7427 -4.7412 -4.6767 -4.6730 -4.6329 -4.6314 -4.3668 -4.3663 -4.2438 -4.2433 -3.5829 -3.5827 -3.4655 -3.4645 -3.3983 -3.3971 7.3821 7.3824 8.9548 8.9551 9.7262 9.7275 10.1487 10.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3196 PWs) bands (ev): -24.6844 -24.6844 -23.7180 -23.7180 -23.7154 -23.7154 -23.6862 -23.6862 -8.0074 -8.0074 -6.4306 -6.4306 -6.2313 -6.2311 -6.2258 -6.2258 -4.6625 -4.6625 -4.6588 -4.6540 -4.5221 -4.5221 -4.4927 -4.4877 -4.3070 -4.3070 -3.5127 -3.5127 -3.4893 -3.4888 -3.4099 -3.4099 7.8503 7.8503 9.1030 9.1030 9.1121 9.1133 9.8767 9.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3210 PWs) bands (ev): -24.7198 -24.7198 -23.7120 -23.7117 -23.6930 -23.6926 -23.6730 -23.6728 -8.0261 -8.0260 -6.4422 -6.4411 -6.3243 -6.3241 -6.0935 -6.0919 -4.7557 -4.7524 -4.7406 -4.7396 -4.4815 -4.4760 -4.3230 -4.3129 -4.2257 -4.2184 -3.5813 -3.5783 -3.5295 -3.5239 -3.4448 -3.4415 6.2209 6.2212 9.8969 9.8979 10.2047 10.2094 10.6568 10.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3201 PWs) bands (ev): -24.6845 -24.6845 -23.7487 -23.7487 -23.7046 -23.7045 -23.6658 -23.6657 -8.0421 -8.0420 -6.5400 -6.5397 -6.2152 -6.2149 -5.8882 -5.8880 -4.8906 -4.8888 -4.7739 -4.7721 -4.6411 -4.6380 -4.4002 -4.3937 -4.1944 -4.1903 -3.5825 -3.5819 -3.4552 -3.4538 -3.3441 -3.3441 7.4639 7.4640 8.5260 8.5265 9.8422 9.8437 10.5868 10.5882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3207 PWs) bands (ev): -24.6911 -24.6911 -23.7360 -23.7359 -23.6991 -23.6990 -23.6766 -23.6766 -8.0131 -8.0131 -6.4980 -6.4977 -6.3245 -6.3242 -6.0079 -6.0077 -4.7427 -4.7412 -4.6767 -4.6730 -4.6329 -4.6314 -4.3668 -4.3663 -4.2438 -4.2433 -3.5829 -3.5827 -3.4655 -3.4645 -3.3983 -3.3971 7.3821 7.3824 8.9548 8.9551 9.7262 9.7275 10.1487 10.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3200 PWs) bands (ev): -24.6772 -24.6771 -23.7470 -23.7469 -23.7074 -23.7072 -23.6733 -23.6731 -8.0715 -8.0714 -6.4577 -6.4570 -6.1885 -6.1880 -5.8532 -5.8519 -4.9612 -4.9597 -4.8479 -4.8454 -4.6428 -4.6381 -4.4289 -4.4190 -4.2380 -4.2316 -3.5333 -3.5318 -3.4306 -3.4274 -3.3298 -3.3284 7.2336 7.2341 8.8327 8.8337 9.8915 9.8939 10.5745 10.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3214 PWs) bands (ev): -24.6743 -24.6742 -23.7352 -23.7351 -23.7132 -23.7132 -23.6827 -23.6825 -8.0825 -8.0824 -6.3557 -6.3547 -6.2039 -6.2037 -5.9268 -5.9250 -4.9328 -4.9321 -4.8791 -4.8775 -4.6018 -4.6000 -4.4462 -4.4436 -4.2986 -4.2967 -3.4836 -3.4829 -3.4285 -3.4263 -3.3379 -3.3363 7.0812 7.0817 9.3615 9.3617 9.6219 9.6240 10.4892 10.4912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3212 PWs) bands (ev): -24.7068 -24.7068 -23.7333 -23.7331 -23.6947 -23.6945 -23.6652 -23.6651 -8.0222 -8.0221 -6.5322 -6.5314 -6.3231 -6.3227 -5.9396 -5.9385 -4.8085 -4.8073 -4.7174 -4.7148 -4.5970 -4.5932 -4.3274 -4.3221 -4.1826 -4.1786 -3.6179 -3.6169 -3.4945 -3.4918 -3.3999 -3.3974 6.6618 6.6622 9.3492 9.3496 10.0332 10.0366 10.6513 10.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3202 PWs) bands (ev): -24.7197 -24.7197 -23.7264 -23.7264 -23.6769 -23.6769 -23.6745 -23.6745 -7.9950 -7.9950 -6.4841 -6.4825 -6.4784 -6.4784 -5.9694 -5.9694 -4.7265 -4.7265 -4.6188 -4.6156 -4.6156 -4.6117 -4.2402 -4.2402 -4.2050 -4.2036 -3.6627 -3.6627 -3.4844 -3.4844 -3.4675 -3.4629 6.4436 6.4436 9.6603 9.6603 10.3186 10.3186 10.3234 10.3281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3200 PWs) bands (ev): -24.6772 -24.6771 -23.7470 -23.7469 -23.7074 -23.7072 -23.6733 -23.6731 -8.0715 -8.0714 -6.4577 -6.4570 -6.1885 -6.1880 -5.8532 -5.8519 -4.9612 -4.9597 -4.8479 -4.8454 -4.6428 -4.6381 -4.4289 -4.4190 -4.2380 -4.2316 -3.5333 -3.5318 -3.4306 -3.4274 -3.3298 -3.3284 7.2336 7.2341 8.8327 8.8337 9.8915 9.8939 10.5745 10.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3218 PWs) bands (ev): -24.6527 -24.6527 -23.7467 -23.7467 -23.7250 -23.7249 -23.6844 -23.6843 -8.1019 -8.1019 -6.3400 -6.3393 -6.0904 -6.0898 -5.8925 -5.8920 -4.9897 -4.9878 -4.9276 -4.9253 -4.6626 -4.6582 -4.5377 -4.5305 -4.3205 -4.3177 -3.4454 -3.4442 -3.3917 -3.3888 -3.2889 -3.2887 7.8137 7.8139 8.7168 8.7180 9.3687 9.3709 10.4546 10.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3199 PWs) bands (ev): -24.7538 -24.7538 -23.7003 -23.7002 -23.6746 -23.6746 -23.6624 -23.6623 -7.9634 -7.9633 -6.5246 -6.5236 -6.4574 -6.4568 -6.1672 -6.1664 -4.6019 -4.5991 -4.5700 -4.5682 -4.4636 -4.4571 -4.2101 -4.2086 -4.1464 -4.1447 -3.6983 -3.6980 -3.5926 -3.5924 -3.5376 -3.5338 5.7149 5.7150 10.2270 10.2272 10.5290 10.5310 10.7995 10.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624 ( 3210 PWs) bands (ev): -24.7198 -24.7198 -23.7120 -23.7117 -23.6930 -23.6926 -23.6730 -23.6728 -8.0261 -8.0260 -6.4422 -6.4411 -6.3243 -6.3241 -6.0935 -6.0919 -4.7557 -4.7524 -4.7406 -4.7396 -4.4815 -4.4760 -4.3230 -4.3129 -4.2257 -4.2184 -3.5813 -3.5783 -3.5295 -3.5239 -3.4448 -3.4415 6.2209 6.2212 9.8969 9.8979 10.2047 10.2094 10.6568 10.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3214 PWs) bands (ev): -24.6743 -24.6742 -23.7352 -23.7351 -23.7132 -23.7132 -23.6827 -23.6825 -8.0825 -8.0824 -6.3557 -6.3547 -6.2039 -6.2037 -5.9268 -5.9250 -4.9328 -4.9321 -4.8791 -4.8775 -4.6018 -4.6000 -4.4462 -4.4436 -4.2986 -4.2967 -3.4836 -3.4829 -3.4285 -3.4263 -3.3379 -3.3363 7.0812 7.0817 9.3615 9.3617 9.6219 9.6240 10.4892 10.4912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3218 PWs) bands (ev): -24.6527 -24.6527 -23.7467 -23.7467 -23.7250 -23.7249 -23.6844 -23.6843 -8.1019 -8.1019 -6.3400 -6.3393 -6.0904 -6.0898 -5.8925 -5.8920 -4.9897 -4.9878 -4.9276 -4.9253 -4.6626 -4.6582 -4.5377 -4.5305 -4.3205 -4.3177 -3.4454 -3.4442 -3.3917 -3.3888 -3.2889 -3.2887 7.8137 7.8139 8.7168 8.7180 9.3687 9.3709 10.4546 10.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3197 PWs) bands (ev): -24.7889 -24.7889 -23.6732 -23.6730 -23.6654 -23.6651 -23.6570 -23.6569 -7.8971 -7.8971 -6.5461 -6.5453 -6.4903 -6.4900 -6.3914 -6.3908 -4.4834 -4.4775 -4.4471 -4.4422 -4.2601 -4.2554 -4.1545 -4.1501 -4.1045 -4.1037 -3.7517 -3.7487 -3.7175 -3.7111 -3.6657 -3.6606 5.1548 5.1549 10.7219 10.7280 10.7955 10.8052 10.9310 10.9324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1750 ( 3211 PWs) bands (ev): -24.7685 -24.7685 -23.6760 -23.6760 -23.6727 -23.6727 -23.6710 -23.6710 -7.9456 -7.9456 -6.4494 -6.4494 -6.4423 -6.4423 -6.3636 -6.3636 -4.5958 -4.5958 -4.5256 -4.5256 -4.2657 -4.2657 -4.2107 -4.2107 -4.1862 -4.1862 -3.6723 -3.6723 -3.6478 -3.6478 -3.6064 -3.6064 5.4445 5.4445 10.6117 10.6117 10.6246 10.6246 10.7985 10.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3499 ( 3210 PWs) bands (ev): -24.7198 -24.7198 -23.7120 -23.7117 -23.6930 -23.6926 -23.6730 -23.6728 -8.0261 -8.0260 -6.4422 -6.4411 -6.3243 -6.3241 -6.0935 -6.0919 -4.7557 -4.7524 -4.7406 -4.7396 -4.4815 -4.4760 -4.3230 -4.3129 -4.2257 -4.2184 -3.5813 -3.5783 -3.5295 -3.5239 -3.4448 -3.4415 6.2209 6.2212 9.8969 9.8979 10.2047 10.2094 10.6568 10.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3200 PWs) bands (ev): -24.6772 -24.6771 -23.7470 -23.7469 -23.7074 -23.7072 -23.6733 -23.6731 -8.0715 -8.0714 -6.4577 -6.4570 -6.1885 -6.1880 -5.8532 -5.8519 -4.9612 -4.9597 -4.8479 -4.8454 -4.6428 -4.6381 -4.4289 -4.4190 -4.2380 -4.2316 -3.5333 -3.5318 -3.4306 -3.4274 -3.3298 -3.3284 7.2336 7.2341 8.8327 8.8337 9.8915 9.8939 10.5745 10.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3202 PWs) bands (ev): -24.7397 -24.7396 -23.7124 -23.7121 -23.6839 -23.6836 -23.6580 -23.6580 -7.9843 -7.9842 -6.5721 -6.5711 -6.3718 -6.3714 -6.0893 -6.0879 -4.6665 -4.6573 -4.5870 -4.5821 -4.5602 -4.5558 -4.2536 -4.2522 -4.1353 -4.1348 -3.6745 -3.6721 -3.5787 -3.5730 -3.4773 -3.4731 5.9715 5.9717 9.8882 9.8892 10.3990 10.4068 10.8410 10.8429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3499 ( 3212 PWs) bands (ev): -24.7068 -24.7068 -23.7333 -23.7331 -23.6947 -23.6945 -23.6652 -23.6651 -8.0222 -8.0221 -6.5322 -6.5314 -6.3231 -6.3227 -5.9396 -5.9385 -4.8085 -4.8073 -4.7174 -4.7148 -4.5970 -4.5932 -4.3274 -4.3221 -4.1826 -4.1786 -3.6179 -3.6169 -3.4945 -3.4918 -3.3999 -3.3974 6.6618 6.6622 9.3492 9.3496 10.0332 10.0366 10.6513 10.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3204 PWs) bands (ev): -24.6794 -24.6794 -23.7377 -23.7376 -23.7151 -23.7151 -23.6723 -23.6723 -8.0445 -8.0444 -6.4647 -6.4643 -6.2197 -6.2194 -5.9911 -5.9906 -4.8298 -4.8284 -4.7736 -4.7703 -4.6059 -4.6050 -4.4548 -4.4512 -4.2359 -4.2346 -3.5327 -3.5321 -3.4642 -3.4628 -3.3474 -3.3467 7.5337 7.5341 8.9466 8.9470 9.3163 9.3180 10.4760 10.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3199 PWs) bands (ev): -24.7538 -24.7538 -23.7003 -23.7002 -23.6746 -23.6746 -23.6624 -23.6623 -7.9634 -7.9633 -6.5246 -6.5236 -6.4574 -6.4568 -6.1672 -6.1664 -4.6019 -4.5991 -4.5700 -4.5682 -4.4636 -4.4571 -4.2101 -4.2086 -4.1464 -4.1447 -3.6983 -3.6980 -3.5926 -3.5924 -3.5376 -3.5338 5.7149 5.7150 10.2270 10.2272 10.5290 10.5310 10.7995 10.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624 ( 3212 PWs) bands (ev): -24.7068 -24.7068 -23.7333 -23.7331 -23.6947 -23.6945 -23.6652 -23.6651 -8.0222 -8.0221 -6.5322 -6.5314 -6.3231 -6.3227 -5.9396 -5.9385 -4.8085 -4.8073 -4.7174 -4.7148 -4.5970 -4.5932 -4.3274 -4.3221 -4.1826 -4.1786 -3.6179 -3.6169 -3.4945 -3.4918 -3.3999 -3.3974 6.6618 6.6622 9.3492 9.3496 10.0332 10.0366 10.6513 10.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3207 PWs) bands (ev): -24.6911 -24.6911 -23.7360 -23.7359 -23.6991 -23.6990 -23.6766 -23.6766 -8.0131 -8.0131 -6.4980 -6.4977 -6.3245 -6.3242 -6.0079 -6.0077 -4.7427 -4.7412 -4.6767 -4.6730 -4.6329 -4.6314 -4.3668 -4.3663 -4.2438 -4.2433 -3.5829 -3.5827 -3.4655 -3.4645 -3.3983 -3.3971 7.3821 7.3824 8.9548 8.9551 9.7262 9.7275 10.1487 10.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3196 PWs) bands (ev): -24.6844 -24.6844 -23.7180 -23.7180 -23.7154 -23.7154 -23.6862 -23.6862 -8.0074 -8.0074 -6.4306 -6.4306 -6.2313 -6.2311 -6.2258 -6.2258 -4.6625 -4.6625 -4.6588 -4.6540 -4.5221 -4.5221 -4.4927 -4.4877 -4.3070 -4.3070 -3.5127 -3.5127 -3.4893 -3.4888 -3.4099 -3.4099 7.8503 7.8503 9.1030 9.1030 9.1121 9.1133 9.8767 9.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3210 PWs) bands (ev): -24.7198 -24.7198 -23.7120 -23.7117 -23.6930 -23.6926 -23.6730 -23.6728 -8.0261 -8.0260 -6.4422 -6.4411 -6.3243 -6.3241 -6.0935 -6.0919 -4.7557 -4.7524 -4.7406 -4.7396 -4.4815 -4.4760 -4.3230 -4.3129 -4.2257 -4.2184 -3.5813 -3.5783 -3.5295 -3.5239 -3.4448 -3.4415 6.2209 6.2212 9.8969 9.8979 10.2047 10.2094 10.6568 10.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3204 PWs) bands (ev): -24.6794 -24.6794 -23.7377 -23.7376 -23.7151 -23.7151 -23.6723 -23.6723 -8.0445 -8.0444 -6.4647 -6.4643 -6.2197 -6.2194 -5.9911 -5.9906 -4.8298 -4.8284 -4.7736 -4.7703 -4.6059 -4.6050 -4.4548 -4.4512 -4.2359 -4.2346 -3.5327 -3.5321 -3.4642 -3.4628 -3.3474 -3.3467 7.5337 7.5341 8.9466 8.9470 9.3163 9.3180 10.4760 10.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3196 PWs) bands (ev): -24.6844 -24.6844 -23.7180 -23.7180 -23.7154 -23.7154 -23.6862 -23.6862 -8.0074 -8.0074 -6.4306 -6.4306 -6.2313 -6.2311 -6.2258 -6.2258 -4.6625 -4.6625 -4.6588 -4.6540 -4.5221 -4.5221 -4.4927 -4.4877 -4.3070 -4.3070 -3.5127 -3.5127 -3.4893 -3.4888 -3.4099 -3.4099 7.8503 7.8503 9.1030 9.1030 9.1121 9.1133 9.8767 9.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3214 PWs) bands (ev): -24.6743 -24.6742 -23.7352 -23.7351 -23.7132 -23.7132 -23.6827 -23.6825 -8.0825 -8.0824 -6.3557 -6.3547 -6.2039 -6.2037 -5.9268 -5.9250 -4.9328 -4.9321 -4.8791 -4.8775 -4.6018 -4.6000 -4.4462 -4.4436 -4.2986 -4.2967 -3.4836 -3.4829 -3.4285 -3.4263 -3.3379 -3.3363 7.0812 7.0817 9.3615 9.3617 9.6219 9.6240 10.4892 10.4912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3228 PWs) bands (ev): -24.6723 -24.6723 -23.7142 -23.7142 -23.7111 -23.7111 -23.7079 -23.7079 -8.0970 -8.0970 -6.1992 -6.1992 -6.1909 -6.1909 -6.0591 -6.0591 -4.9247 -4.9247 -4.9221 -4.9221 -4.4929 -4.4929 -4.4537 -4.4537 -4.4307 -4.4307 -3.4301 -3.4301 -3.4045 -3.4045 -3.3689 -3.3689 6.8956 6.8956 9.7809 9.7809 9.7971 9.7971 10.2023 10.2023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4374 ( 3204 PWs) bands (ev): -24.6794 -24.6794 -23.7377 -23.7376 -23.7151 -23.7151 -23.6723 -23.6723 -8.0445 -8.0444 -6.4647 -6.4643 -6.2197 -6.2194 -5.9911 -5.9906 -4.8298 -4.8284 -4.7736 -4.7703 -4.6059 -4.6050 -4.4548 -4.4512 -4.2359 -4.2346 -3.5327 -3.5321 -3.4642 -3.4628 -3.3474 -3.3467 7.5337 7.5341 8.9466 8.9470 9.3163 9.3180 10.4760 10.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3207 PWs) bands (ev): -24.6911 -24.6911 -23.7360 -23.7359 -23.6991 -23.6990 -23.6766 -23.6766 -8.0131 -8.0131 -6.4980 -6.4977 -6.3245 -6.3242 -6.0079 -6.0077 -4.7427 -4.7412 -4.6767 -4.6730 -4.6329 -4.6314 -4.3668 -4.3663 -4.2438 -4.2433 -3.5829 -3.5827 -3.4655 -3.4645 -3.3983 -3.3971 7.3821 7.3824 8.9548 8.9551 9.7262 9.7275 10.1487 10.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3218 PWs) bands (ev): -24.6527 -24.6527 -23.7467 -23.7467 -23.7250 -23.7249 -23.6844 -23.6843 -8.1019 -8.1019 -6.3400 -6.3393 -6.0904 -6.0898 -5.8925 -5.8920 -4.9897 -4.9878 -4.9276 -4.9253 -4.6626 -4.6582 -4.5377 -4.5305 -4.3205 -4.3177 -3.4454 -3.4442 -3.3917 -3.3888 -3.2889 -3.2887 7.8137 7.8139 8.7168 8.7180 9.3687 9.3709 10.4546 10.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3219 PWs) bands (ev): -24.6307 -24.6307 -23.7447 -23.7446 -23.7276 -23.7273 -23.7094 -23.7091 -8.1382 -8.1382 -6.1544 -6.1528 -6.0522 -6.0512 -5.8639 -5.8625 -5.0668 -5.0663 -5.0216 -5.0205 -4.6896 -4.6860 -4.5793 -4.5723 -4.4757 -4.4720 -3.3628 -3.3616 -3.3246 -3.3214 -3.2734 -3.2722 7.7881 7.7885 9.0501 9.0514 9.4771 9.4789 10.1289 10.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3536-0.0875 ( 3212 PWs) bands (ev): -24.7068 -24.7068 -23.7333 -23.7331 -23.6947 -23.6945 -23.6652 -23.6651 -8.0222 -8.0221 -6.5322 -6.5314 -6.3231 -6.3227 -5.9396 -5.9385 -4.8085 -4.8073 -4.7174 -4.7148 -4.5970 -4.5932 -4.3274 -4.3221 -4.1826 -4.1786 -3.6179 -3.6169 -3.4945 -3.4918 -3.3999 -3.3974 6.6618 6.6622 9.3492 9.3496 10.0332 10.0366 10.6513 10.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3214 PWs) bands (ev): -24.6743 -24.6742 -23.7352 -23.7351 -23.7132 -23.7132 -23.6827 -23.6825 -8.0825 -8.0824 -6.3557 -6.3547 -6.2039 -6.2037 -5.9268 -5.9250 -4.9328 -4.9321 -4.8791 -4.8775 -4.6018 -4.6000 -4.4462 -4.4436 -4.2986 -4.2967 -3.4836 -3.4829 -3.4285 -3.4263 -3.3379 -3.3363 7.0812 7.0817 9.3615 9.3617 9.6219 9.6240 10.4892 10.4912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3219 PWs) bands (ev): -24.6307 -24.6307 -23.7447 -23.7446 -23.7276 -23.7273 -23.7094 -23.7091 -8.1382 -8.1382 -6.1544 -6.1528 -6.0522 -6.0512 -5.8639 -5.8625 -5.0668 -5.0663 -5.0216 -5.0205 -4.6896 -4.6860 -4.5793 -4.5723 -4.4757 -4.4720 -3.3628 -3.3616 -3.3246 -3.3214 -3.2734 -3.2722 7.7881 7.7885 9.0501 9.0514 9.4771 9.4789 10.1289 10.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3536-0.6124 ( 3231 PWs) bands (ev): -24.6102 -24.6102 -23.7455 -23.7455 -23.7429 -23.7429 -23.7167 -23.7167 -8.1581 -8.1581 -6.0842 -6.0842 -5.8991 -5.8981 -5.8916 -5.8916 -5.0923 -5.0923 -5.0851 -5.0837 -4.7201 -4.7201 -4.6925 -4.6873 -4.5398 -4.5398 -3.3127 -3.3127 -3.2893 -3.2861 -3.2381 -3.2381 8.3461 8.3461 9.0017 9.0017 9.0151 9.0182 10.0583 10.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 3202 PWs) bands (ev): -24.7397 -24.7396 -23.7124 -23.7121 -23.6839 -23.6836 -23.6580 -23.6580 -7.9843 -7.9842 -6.5721 -6.5711 -6.3718 -6.3714 -6.0893 -6.0879 -4.6665 -4.6573 -4.5870 -4.5821 -4.5602 -4.5558 -4.2536 -4.2522 -4.1353 -4.1348 -3.6745 -3.6721 -3.5787 -3.5730 -3.4773 -3.4731 5.9715 5.9717 9.8882 9.8892 10.3990 10.4068 10.8410 10.8429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1750 ( 3210 PWs) bands (ev): -24.7198 -24.7198 -23.7120 -23.7117 -23.6930 -23.6926 -23.6730 -23.6728 -8.0261 -8.0260 -6.4422 -6.4411 -6.3243 -6.3241 -6.0935 -6.0919 -4.7557 -4.7524 -4.7406 -4.7396 -4.4815 -4.4760 -4.3230 -4.3129 -4.2257 -4.2184 -3.5813 -3.5783 -3.5295 -3.5239 -3.4448 -3.4415 6.2209 6.2212 9.8969 9.8979 10.2047 10.2094 10.6568 10.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3228 PWs) bands (ev): -24.6723 -24.6723 -23.7142 -23.7142 -23.7111 -23.7111 -23.7079 -23.7079 -8.0970 -8.0970 -6.1992 -6.1992 -6.1909 -6.1909 -6.0591 -6.0591 -4.9247 -4.9247 -4.9221 -4.9221 -4.4929 -4.4929 -4.4537 -4.4537 -4.4307 -4.4307 -3.4301 -3.4301 -3.4045 -3.4045 -3.3689 -3.3689 6.8956 6.8956 9.7809 9.7809 9.7971 9.7971 10.2023 10.2023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 ( 3219 PWs) bands (ev): -24.6307 -24.6307 -23.7447 -23.7446 -23.7276 -23.7273 -23.7094 -23.7091 -8.1382 -8.1382 -6.1544 -6.1528 -6.0522 -6.0512 -5.8639 -5.8625 -5.0668 -5.0663 -5.0216 -5.0205 -4.6896 -4.6860 -4.5793 -4.5723 -4.4757 -4.4720 -3.3628 -3.3616 -3.3246 -3.3214 -3.2734 -3.2722 7.7881 7.7885 9.0501 9.0514 9.4771 9.4789 10.1289 10.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0875 ( 3199 PWs) bands (ev): -24.7538 -24.7538 -23.7003 -23.7002 -23.6746 -23.6746 -23.6624 -23.6623 -7.9634 -7.9633 -6.5246 -6.5236 -6.4574 -6.4568 -6.1672 -6.1664 -4.6019 -4.5991 -4.5700 -4.5682 -4.4636 -4.4571 -4.2101 -4.2086 -4.1464 -4.1447 -3.6983 -3.6980 -3.5926 -3.5924 -3.5376 -3.5338 5.7149 5.7150 10.2270 10.2272 10.5290 10.5310 10.7995 10.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624 ( 3210 PWs) bands (ev): -24.7198 -24.7198 -23.7120 -23.7117 -23.6930 -23.6926 -23.6730 -23.6728 -8.0261 -8.0260 -6.4422 -6.4411 -6.3243 -6.3241 -6.0935 -6.0919 -4.7557 -4.7524 -4.7406 -4.7396 -4.4815 -4.4760 -4.3230 -4.3129 -4.2257 -4.2184 -3.5813 -3.5783 -3.5295 -3.5239 -3.4448 -3.4415 6.2209 6.2212 9.8969 9.8979 10.2047 10.2094 10.6568 10.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3214 PWs) bands (ev): -24.6743 -24.6742 -23.7352 -23.7351 -23.7132 -23.7132 -23.6827 -23.6825 -8.0825 -8.0824 -6.3557 -6.3547 -6.2039 -6.2037 -5.9268 -5.9250 -4.9328 -4.9321 -4.8791 -4.8775 -4.6018 -4.6000 -4.4462 -4.4436 -4.2986 -4.2967 -3.4836 -3.4829 -3.4285 -3.4263 -3.3379 -3.3363 7.0812 7.0817 9.3615 9.3617 9.6219 9.6240 10.4892 10.4912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3218 PWs) bands (ev): -24.6527 -24.6527 -23.7467 -23.7467 -23.7250 -23.7249 -23.6844 -23.6843 -8.1019 -8.1019 -6.3400 -6.3393 -6.0904 -6.0898 -5.8925 -5.8920 -4.9897 -4.9878 -4.9276 -4.9253 -4.6626 -4.6582 -4.5377 -4.5305 -4.3205 -4.3177 -3.4454 -3.4442 -3.3917 -3.3888 -3.2889 -3.2887 7.8137 7.8139 8.7168 8.7180 9.3687 9.3709 10.4546 10.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3198 PWs) bands (ev): -24.6966 -24.6966 -23.7481 -23.7479 -23.6981 -23.6979 -23.6587 -23.6587 -8.0330 -8.0330 -6.5915 -6.5911 -6.2371 -6.2370 -5.8481 -5.8469 -4.9039 -4.9031 -4.7517 -4.7499 -4.6326 -4.6308 -4.3492 -4.3490 -4.1545 -4.1543 -3.6252 -3.6245 -3.4751 -3.4731 -3.3586 -3.3570 7.0291 7.0296 8.7466 8.7473 10.0919 10.0945 10.7544 10.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3201 PWs) bands (ev): -24.6845 -24.6845 -23.7487 -23.7487 -23.7046 -23.7045 -23.6658 -23.6657 -8.0421 -8.0420 -6.5400 -6.5397 -6.2152 -6.2149 -5.8882 -5.8880 -4.8906 -4.8888 -4.7739 -4.7721 -4.6411 -4.6380 -4.4002 -4.3937 -4.1944 -4.1903 -3.5825 -3.5819 -3.4552 -3.4538 -3.3441 -3.3441 7.4639 7.4640 8.5260 8.5265 9.8422 9.8437 10.5868 10.5882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3204 PWs) bands (ev): -24.6794 -24.6794 -23.7377 -23.7376 -23.7151 -23.7151 -23.6723 -23.6723 -8.0445 -8.0444 -6.4647 -6.4643 -6.2197 -6.2194 -5.9911 -5.9906 -4.8298 -4.8284 -4.7736 -4.7703 -4.6059 -4.6050 -4.4548 -4.4512 -4.2359 -4.2346 -3.5327 -3.5321 -3.4642 -3.4628 -3.3474 -3.3467 7.5337 7.5341 8.9466 8.9470 9.3163 9.3180 10.4760 10.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3212 PWs) bands (ev): -24.7068 -24.7068 -23.7333 -23.7331 -23.6947 -23.6945 -23.6652 -23.6651 -8.0222 -8.0221 -6.5322 -6.5314 -6.3231 -6.3227 -5.9396 -5.9385 -4.8085 -4.8073 -4.7174 -4.7148 -4.5970 -4.5932 -4.3274 -4.3221 -4.1826 -4.1786 -3.6179 -3.6169 -3.4945 -3.4918 -3.3999 -3.3974 6.6618 6.6622 9.3492 9.3496 10.0332 10.0366 10.6513 10.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3201 PWs) bands (ev): -24.6845 -24.6845 -23.7487 -23.7487 -23.7046 -23.7045 -23.6658 -23.6657 -8.0421 -8.0420 -6.5400 -6.5397 -6.2152 -6.2149 -5.8882 -5.8880 -4.8906 -4.8888 -4.7739 -4.7721 -4.6411 -4.6380 -4.4002 -4.3937 -4.1944 -4.1903 -3.5825 -3.5819 -3.4552 -3.4538 -3.3441 -3.3441 7.4639 7.4640 8.5260 8.5265 9.8422 9.8437 10.5868 10.5882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3207 PWs) bands (ev): -24.6911 -24.6911 -23.7360 -23.7359 -23.6991 -23.6990 -23.6766 -23.6766 -8.0131 -8.0131 -6.4980 -6.4977 -6.3245 -6.3242 -6.0079 -6.0077 -4.7427 -4.7412 -4.6767 -4.6730 -4.6329 -4.6314 -4.3668 -4.3663 -4.2438 -4.2433 -3.5829 -3.5827 -3.4655 -3.4645 -3.3983 -3.3971 7.3821 7.3824 8.9548 8.9551 9.7262 9.7275 10.1487 10.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3200 PWs) bands (ev): -24.6772 -24.6771 -23.7470 -23.7469 -23.7074 -23.7072 -23.6733 -23.6731 -8.0715 -8.0714 -6.4577 -6.4570 -6.1885 -6.1880 -5.8532 -5.8519 -4.9612 -4.9597 -4.8479 -4.8454 -4.6428 -4.6381 -4.4289 -4.4190 -4.2380 -4.2316 -3.5333 -3.5318 -3.4306 -3.4274 -3.3298 -3.3284 7.2336 7.2341 8.8327 8.8337 9.8915 9.8939 10.5745 10.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3214 PWs) bands (ev): -24.6743 -24.6742 -23.7352 -23.7351 -23.7132 -23.7132 -23.6827 -23.6825 -8.0825 -8.0824 -6.3557 -6.3547 -6.2039 -6.2037 -5.9268 -5.9250 -4.9328 -4.9321 -4.8791 -4.8775 -4.6018 -4.6000 -4.4462 -4.4436 -4.2986 -4.2967 -3.4836 -3.4829 -3.4285 -3.4263 -3.3379 -3.3363 7.0812 7.0817 9.3615 9.3617 9.6219 9.6240 10.4892 10.4912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3204 PWs) bands (ev): -24.6794 -24.6794 -23.7377 -23.7376 -23.7151 -23.7151 -23.6723 -23.6723 -8.0445 -8.0444 -6.4647 -6.4643 -6.2197 -6.2194 -5.9911 -5.9906 -4.8298 -4.8284 -4.7736 -4.7703 -4.6059 -4.6050 -4.4548 -4.4512 -4.2359 -4.2346 -3.5327 -3.5321 -3.4642 -3.4628 -3.3474 -3.3467 7.5337 7.5341 8.9466 8.9470 9.3163 9.3180 10.4760 10.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3207 PWs) bands (ev): -24.6911 -24.6911 -23.7360 -23.7359 -23.6991 -23.6990 -23.6766 -23.6766 -8.0131 -8.0131 -6.4980 -6.4977 -6.3245 -6.3242 -6.0079 -6.0077 -4.7427 -4.7412 -4.6767 -4.6730 -4.6329 -4.6314 -4.3668 -4.3663 -4.2438 -4.2433 -3.5829 -3.5827 -3.4655 -3.4645 -3.3983 -3.3971 7.3821 7.3824 8.9548 8.9551 9.7262 9.7275 10.1487 10.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3218 PWs) bands (ev): -24.6527 -24.6527 -23.7467 -23.7467 -23.7250 -23.7249 -23.6844 -23.6843 -8.1019 -8.1019 -6.3400 -6.3393 -6.0904 -6.0898 -5.8925 -5.8920 -4.9897 -4.9878 -4.9276 -4.9253 -4.6626 -4.6582 -4.5377 -4.5305 -4.3205 -4.3177 -3.4454 -3.4442 -3.3917 -3.3888 -3.2889 -3.2887 7.8137 7.8139 8.7168 8.7180 9.3687 9.3709 10.4546 10.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3219 PWs) bands (ev): -24.6307 -24.6307 -23.7447 -23.7446 -23.7276 -23.7273 -23.7094 -23.7091 -8.1382 -8.1382 -6.1544 -6.1528 -6.0522 -6.0512 -5.8639 -5.8625 -5.0668 -5.0663 -5.0216 -5.0205 -4.6896 -4.6860 -4.5793 -4.5723 -4.4757 -4.4720 -3.3628 -3.3616 -3.3246 -3.3214 -3.2734 -3.2722 7.7881 7.7885 9.0501 9.0514 9.4771 9.4789 10.1289 10.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 ( 3201 PWs) bands (ev): -24.6845 -24.6845 -23.7487 -23.7487 -23.7046 -23.7045 -23.6658 -23.6657 -8.0421 -8.0420 -6.5400 -6.5397 -6.2152 -6.2149 -5.8882 -5.8880 -4.8906 -4.8888 -4.7739 -4.7721 -4.6411 -4.6380 -4.4002 -4.3937 -4.1944 -4.1903 -3.5825 -3.5819 -3.4552 -3.4538 -3.3441 -3.3441 7.4639 7.4640 8.5260 8.5265 9.8422 9.8437 10.5868 10.5882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3218 PWs) bands (ev): -24.6527 -24.6527 -23.7467 -23.7467 -23.7250 -23.7249 -23.6844 -23.6843 -8.1019 -8.1019 -6.3400 -6.3393 -6.0904 -6.0898 -5.8925 -5.8920 -4.9897 -4.9878 -4.9276 -4.9253 -4.6626 -4.6582 -4.5377 -4.5305 -4.3205 -4.3177 -3.4454 -3.4442 -3.3917 -3.3888 -3.2889 -3.2887 7.8137 7.8139 8.7168 8.7180 9.3687 9.3709 10.4546 10.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3231 PWs) bands (ev): -24.6102 -24.6102 -23.7455 -23.7455 -23.7429 -23.7429 -23.7167 -23.7167 -8.1581 -8.1581 -6.0842 -6.0842 -5.8991 -5.8981 -5.8916 -5.8916 -5.0923 -5.0923 -5.0851 -5.0837 -4.7201 -4.7201 -4.6925 -4.6873 -4.5398 -4.5398 -3.3127 -3.3127 -3.2893 -3.2861 -3.2381 -3.2381 8.3461 8.3461 9.0017 9.0017 9.0151 9.0182 10.0583 10.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6061-0.0000 ( 3248 PWs) bands (ev): -24.5901 -24.5901 -23.7453 -23.7453 -23.7418 -23.7418 -23.7411 -23.7411 -8.1785 -8.1785 -5.8988 -5.8988 -5.8924 -5.8924 -5.8609 -5.8609 -5.1410 -5.1410 -5.1292 -5.1292 -4.7599 -4.7599 -4.7152 -4.7152 -4.7092 -4.7092 -3.2624 -3.2624 -3.2315 -3.2315 -3.2270 -3.2270 8.5262 8.5262 9.1670 9.1670 9.1843 9.1843 9.6282 9.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3198 PWs) bands (ev): -24.6966 -24.6966 -23.7481 -23.7479 -23.6981 -23.6979 -23.6587 -23.6587 -8.0330 -8.0330 -6.5915 -6.5911 -6.2371 -6.2370 -5.8481 -5.8469 -4.9039 -4.9031 -4.7517 -4.7499 -4.6326 -4.6308 -4.3492 -4.3490 -4.1545 -4.1543 -3.6252 -3.6245 -3.4751 -3.4731 -3.3586 -3.3570 7.0291 7.0296 8.7466 8.7473 10.0919 10.0945 10.7544 10.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3200 PWs) bands (ev): -24.6772 -24.6771 -23.7470 -23.7469 -23.7074 -23.7072 -23.6733 -23.6731 -8.0715 -8.0714 -6.4577 -6.4570 -6.1885 -6.1880 -5.8532 -5.8519 -4.9612 -4.9597 -4.8479 -4.8454 -4.6428 -4.6381 -4.4289 -4.4190 -4.2380 -4.2316 -3.5333 -3.5318 -3.4306 -3.4274 -3.3298 -3.3284 7.2336 7.2341 8.8327 8.8337 9.8915 9.8939 10.5745 10.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3219 PWs) bands (ev): -24.6307 -24.6307 -23.7447 -23.7446 -23.7276 -23.7273 -23.7094 -23.7091 -8.1382 -8.1382 -6.1544 -6.1528 -6.0522 -6.0512 -5.8639 -5.8625 -5.0668 -5.0663 -5.0216 -5.0205 -4.6896 -4.6860 -4.5793 -4.5723 -4.4757 -4.4720 -3.3628 -3.3616 -3.3246 -3.3214 -3.2734 -3.2722 7.7881 7.7885 9.0501 9.0514 9.4771 9.4789 10.1289 10.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3248 PWs) bands (ev): -24.5901 -24.5901 -23.7453 -23.7453 -23.7418 -23.7418 -23.7411 -23.7411 -8.1785 -8.1785 -5.8988 -5.8988 -5.8924 -5.8924 -5.8609 -5.8609 -5.1410 -5.1410 -5.1292 -5.1292 -4.7599 -4.7599 -4.7152 -4.7152 -4.7092 -4.7092 -3.2624 -3.2624 -3.2315 -3.2315 -3.2270 -3.2270 8.5262 8.5262 9.1670 9.1670 9.1843 9.1843 9.6282 9.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3212 PWs) bands (ev): -24.7068 -24.7068 -23.7333 -23.7331 -23.6947 -23.6945 -23.6652 -23.6651 -8.0222 -8.0221 -6.5322 -6.5314 -6.3231 -6.3227 -5.9396 -5.9385 -4.8085 -4.8073 -4.7174 -4.7148 -4.5970 -4.5932 -4.3274 -4.3221 -4.1826 -4.1786 -3.6179 -3.6169 -3.4945 -3.4918 -3.3999 -3.3974 6.6618 6.6622 9.3492 9.3496 10.0332 10.0366 10.6513 10.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3214 PWs) bands (ev): -24.6743 -24.6742 -23.7352 -23.7351 -23.7132 -23.7132 -23.6827 -23.6825 -8.0825 -8.0824 -6.3557 -6.3547 -6.2039 -6.2037 -5.9268 -5.9250 -4.9328 -4.9321 -4.8791 -4.8775 -4.6018 -4.6000 -4.4462 -4.4436 -4.2986 -4.2967 -3.4836 -3.4829 -3.4285 -3.4263 -3.3379 -3.3363 7.0812 7.0817 9.3615 9.3617 9.6219 9.6240 10.4892 10.4912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3219 PWs) bands (ev): -24.6307 -24.6307 -23.7447 -23.7446 -23.7276 -23.7273 -23.7094 -23.7091 -8.1382 -8.1382 -6.1544 -6.1528 -6.0522 -6.0512 -5.8639 -5.8625 -5.0668 -5.0663 -5.0216 -5.0205 -4.6896 -4.6860 -4.5793 -4.5723 -4.4757 -4.4720 -3.3628 -3.3616 -3.3246 -3.3214 -3.2734 -3.2722 7.7881 7.7885 9.0501 9.0514 9.4771 9.4789 10.1289 10.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3231 PWs) bands (ev): -24.6102 -24.6102 -23.7455 -23.7455 -23.7429 -23.7429 -23.7167 -23.7167 -8.1581 -8.1581 -6.0842 -6.0842 -5.8991 -5.8981 -5.8916 -5.8916 -5.0923 -5.0923 -5.0851 -5.0837 -4.7201 -4.7201 -4.6925 -4.6873 -4.5398 -4.5398 -3.3127 -3.3127 -3.2893 -3.2861 -3.2381 -3.2381 8.3461 8.3461 9.0017 9.0017 9.0151 9.0182 10.0583 10.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1750 ( 3212 PWs) bands (ev): -24.7068 -24.7068 -23.7333 -23.7331 -23.6947 -23.6945 -23.6652 -23.6651 -8.0222 -8.0221 -6.5322 -6.5314 -6.3231 -6.3227 -5.9396 -5.9385 -4.8085 -4.8073 -4.7174 -4.7148 -4.5970 -4.5932 -4.3274 -4.3221 -4.1826 -4.1786 -3.6179 -3.6169 -3.4945 -3.4918 -3.3999 -3.3974 6.6618 6.6622 9.3492 9.3496 10.0332 10.0366 10.6513 10.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3200 PWs) bands (ev): -24.6772 -24.6771 -23.7470 -23.7469 -23.7074 -23.7072 -23.6733 -23.6731 -8.0715 -8.0714 -6.4577 -6.4570 -6.1885 -6.1880 -5.8532 -5.8519 -4.9612 -4.9597 -4.8479 -4.8454 -4.6428 -4.6381 -4.4289 -4.4190 -4.2380 -4.2316 -3.5333 -3.5318 -3.4306 -3.4274 -3.3298 -3.3284 7.2336 7.2341 8.8327 8.8337 9.8915 9.8939 10.5745 10.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3218 PWs) bands (ev): -24.6527 -24.6527 -23.7467 -23.7467 -23.7250 -23.7249 -23.6844 -23.6843 -8.1019 -8.1019 -6.3400 -6.3393 -6.0904 -6.0898 -5.8925 -5.8920 -4.9897 -4.9878 -4.9276 -4.9253 -4.6626 -4.6582 -4.5377 -4.5305 -4.3205 -4.3177 -3.4454 -3.4442 -3.3917 -3.3888 -3.2889 -3.2887 7.8137 7.8139 8.7168 8.7180 9.3687 9.3709 10.4546 10.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3202 PWs) bands (ev): -24.7197 -24.7197 -23.7264 -23.7264 -23.6769 -23.6769 -23.6745 -23.6745 -7.9950 -7.9950 -6.4841 -6.4825 -6.4784 -6.4784 -5.9694 -5.9694 -4.7265 -4.7265 -4.6188 -4.6156 -4.6156 -4.6117 -4.2402 -4.2402 -4.2050 -4.2036 -3.6627 -3.6627 -3.4844 -3.4844 -3.4675 -3.4629 6.4436 6.4436 9.6603 9.6603 10.3186 10.3186 10.3234 10.3281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.0384 ev ! total energy = -205.56757515 Ry Harris-Foulkes estimate = -205.56757512 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -140.50186969 Ry hartree contribution = 85.10955849 Ry xc contribution = -43.63626770 Ry ewald contribution = -106.53899625 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SiF4.save init_run : 6.36s CPU 17.91s WALL ( 1 calls) electrons : 124.57s CPU 127.96s WALL ( 1 calls) Called by init_run: wfcinit : 3.53s CPU 5.39s WALL ( 1 calls) potinit : 0.44s CPU 1.53s WALL ( 1 calls) Called by electrons: c_bands : 109.00s CPU 110.13s WALL ( 10 calls) sum_band : 14.73s CPU 15.24s WALL ( 10 calls) v_of_rho : 0.35s CPU 1.16s WALL ( 11 calls) v_h : 0.06s CPU 0.06s WALL ( 11 calls) v_xc : 0.29s CPU 0.77s WALL ( 11 calls) newd : 0.52s CPU 0.83s WALL ( 11 calls) mix_rho : 0.17s CPU 1.20s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.35s WALL ( 2100 calls) cegterg : 106.06s CPU 106.92s WALL ( 1000 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.74s WALL ( 1000 calls) addusdens : 0.14s CPU 0.14s WALL ( 10 calls) Called by *egterg: h_psi : 64.58s CPU 66.75s WALL ( 3468 calls) s_psi : 2.75s CPU 2.88s WALL ( 3468 calls) g_psi : 0.12s CPU 0.14s WALL ( 2368 calls) cdiaghg : 21.61s CPU 21.47s WALL ( 3368 calls) cegterg:over : 8.67s CPU 7.89s WALL ( 2368 calls) cegterg:upda : 0.60s CPU 1.50s WALL ( 2368 calls) cegterg:last : 0.37s CPU 0.72s WALL ( 1000 calls) Called by h_psi: h_psi:vloc : 56.69s CPU 58.02s WALL ( 3468 calls) h_psi:vnl : 7.80s CPU 8.55s WALL ( 3468 calls) add_vuspsi : 1.10s CPU 2.35s WALL ( 3468 calls) General routines calbec : 8.97s CPU 7.99s WALL ( 4468 calls) fft : 0.51s CPU 1.23s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 63.53s CPU 64.41s WALL ( 499444 calls) interpolate : 0.12s CPU 0.13s WALL ( 84 calls) Parallel routines fft_scatter : 44.19s CPU 44.78s WALL ( 499853 calls) PWSCF : 2m21.77s CPU 3m 5.89s WALL This run was terminated on: 3:14:30 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=