Program PWSCF v.5.1.1 starts on 8Oct2015 at 22:57:40 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 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 26 14 4 676 280 46 Max 27 15 5 679 293 51 Sum 1265 719 223 32491 13715 2343 bravais-lattice index = 14 lattice parameter (alat) = 7.1171 a.u. unit-cell volume = 324.8482 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 7.117089 celldm(2)= 1.000000 celldm(3)= 0.939143 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.281733 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.281733 0.959493 0.000000 ) a(3) = ( 0.000000 0.000000 0.939143 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.293627 -0.000000 ) b(2) = ( 0.000000 1.042217 -0.000000 ) b(3) = ( 0.000000 0.000000 1.064801 ) PseudoPot. # 1 for Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 9.00 58.93320 Co( 1.00) C 4.00 12.01070 C( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_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 0.1521144), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3042289), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4563433), wk = 0.0058309 k( 5) = ( 0.0000000 0.1488882 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1488882 0.1521144), wk = 0.0116618 k( 7) = ( 0.0000000 0.1488882 0.3042289), wk = 0.0116618 k( 8) = ( 0.0000000 0.1488882 0.4563433), wk = 0.0116618 k( 9) = ( 0.0000000 0.2977763 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2977763 0.1521144), wk = 0.0116618 k( 11) = ( 0.0000000 0.2977763 0.3042289), wk = 0.0116618 k( 12) = ( 0.0000000 0.2977763 0.4563433), wk = 0.0116618 k( 13) = ( 0.0000000 0.4466645 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4466645 0.1521144), wk = 0.0116618 k( 15) = ( 0.0000000 0.4466645 0.3042289), wk = 0.0116618 k( 16) = ( 0.0000000 0.4466645 0.4563433), wk = 0.0116618 k( 17) = ( 0.1428571 0.0419467 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.0419467 0.1521144), wk = 0.0116618 k( 19) = ( 0.1428571 0.0419467 0.3042289), wk = 0.0116618 k( 20) = ( 0.1428571 0.0419467 0.4563433), wk = 0.0116618 k( 21) = ( 0.1428571 0.1908349 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.1908349 0.1521144), wk = 0.0116618 k( 23) = ( 0.1428571 0.1908349 0.3042289), wk = 0.0116618 k( 24) = ( 0.1428571 0.1908349 0.4563433), wk = 0.0116618 k( 25) = ( 0.1428571 0.3397230 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.3397230 0.1521144), wk = 0.0116618 k( 27) = ( 0.1428571 0.3397230 0.3042289), wk = 0.0116618 k( 28) = ( 0.1428571 0.3397230 0.4563433), wk = 0.0116618 k( 29) = ( 0.1428571 0.4886112 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4886112 0.1521144), wk = 0.0116618 k( 31) = ( 0.1428571 0.4886112 0.3042289), wk = 0.0116618 k( 32) = ( 0.1428571 0.4886112 0.4563433), wk = 0.0116618 k( 33) = ( 0.1428571 -0.4047178 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4047178 0.1521144), wk = 0.0116618 k( 35) = ( 0.1428571 -0.4047178 0.3042289), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4047178 0.4563433), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2558297 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2558297 0.1521144), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2558297 0.3042289), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2558297 0.4563433), wk = 0.0116618 k( 41) = ( 0.1428571 -0.1069415 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1069415 0.1521144), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1069415 0.3042289), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1069415 0.4563433), wk = 0.0116618 k( 45) = ( 0.2857143 0.0838934 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.0838934 0.1521144), wk = 0.0116618 k( 47) = ( 0.2857143 0.0838934 0.3042289), wk = 0.0116618 k( 48) = ( 0.2857143 0.0838934 0.4563433), wk = 0.0116618 k( 49) = ( 0.2857143 0.2327816 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.2327816 0.1521144), wk = 0.0116618 k( 51) = ( 0.2857143 0.2327816 0.3042289), wk = 0.0116618 k( 52) = ( 0.2857143 0.2327816 0.4563433), wk = 0.0116618 k( 53) = ( 0.2857143 0.3816697 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.3816697 0.1521144), wk = 0.0116618 k( 55) = ( 0.2857143 0.3816697 0.3042289), wk = 0.0116618 k( 56) = ( 0.2857143 0.3816697 0.4563433), wk = 0.0116618 k( 57) = ( 0.2857143 0.5305579 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.5305579 0.1521144), wk = 0.0116618 k( 59) = ( 0.2857143 0.5305579 0.3042289), wk = 0.0116618 k( 60) = ( 0.2857143 0.5305579 0.4563433), wk = 0.0116618 k( 61) = ( 0.2857143 -0.3627711 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3627711 0.1521144), wk = 0.0116618 k( 63) = ( 0.2857143 -0.3627711 0.3042289), wk = 0.0116618 k( 64) = ( 0.2857143 -0.3627711 0.4563433), wk = 0.0116618 k( 65) = ( 0.2857143 -0.2138830 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2138830 0.1521144), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2138830 0.3042289), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2138830 0.4563433), wk = 0.0116618 k( 69) = ( 0.2857143 -0.0649948 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 -0.0649948 0.1521144), wk = 0.0116618 k( 71) = ( 0.2857143 -0.0649948 0.3042289), wk = 0.0116618 k( 72) = ( 0.2857143 -0.0649948 0.4563433), wk = 0.0116618 k( 73) = ( 0.4285714 0.1258401 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.1258401 0.1521144), wk = 0.0116618 k( 75) = ( 0.4285714 0.1258401 0.3042289), wk = 0.0116618 k( 76) = ( 0.4285714 0.1258401 0.4563433), wk = 0.0116618 k( 77) = ( 0.4285714 0.2747282 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.2747282 0.1521144), wk = 0.0116618 k( 79) = ( 0.4285714 0.2747282 0.3042289), wk = 0.0116618 k( 80) = ( 0.4285714 0.2747282 0.4563433), wk = 0.0116618 k( 81) = ( 0.4285714 0.4236164 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.4236164 0.1521144), wk = 0.0116618 k( 83) = ( 0.4285714 0.4236164 0.3042289), wk = 0.0116618 k( 84) = ( 0.4285714 0.4236164 0.4563433), wk = 0.0116618 k( 85) = ( 0.4285714 0.5725046 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.5725046 0.1521144), wk = 0.0116618 k( 87) = ( 0.4285714 0.5725046 0.3042289), wk = 0.0116618 k( 88) = ( 0.4285714 0.5725046 0.4563433), wk = 0.0116618 k( 89) = ( 0.4285714 -0.3208244 -0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.3208244 0.1521144), wk = 0.0116618 k( 91) = ( 0.4285714 -0.3208244 0.3042289), wk = 0.0116618 k( 92) = ( 0.4285714 -0.3208244 0.4563433), wk = 0.0116618 k( 93) = ( 0.4285714 -0.1719363 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 -0.1719363 0.1521144), wk = 0.0116618 k( 95) = ( 0.4285714 -0.1719363 0.3042289), wk = 0.0116618 k( 96) = ( 0.4285714 -0.1719363 0.4563433), wk = 0.0116618 k( 97) = ( 0.4285714 -0.0230481 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 -0.0230481 0.1521144), wk = 0.0116618 k( 99) = ( 0.4285714 -0.0230481 0.3042289), wk = 0.0116618 k( 100) = ( 0.4285714 -0.0230481 0.4563433), wk = 0.0116618 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 = 0.0058309 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 = 0.0116618 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 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 0.4285714), wk = 0.0116618 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0116618 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0116618 k( 16) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 17) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 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 = 0.0116618 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 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 0.4285714), wk = 0.0116618 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0116618 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0116618 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0116618 k( 29) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0116618 k( 31) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0116618 k( 32) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0116618 k( 33) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0116618 k( 35) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0116618 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 = 0.0058309 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 0.4285714), wk = 0.0116618 k( 49) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0116618 k( 51) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0116618 k( 52) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0116618 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0116618 k( 55) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0116618 k( 56) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0116618 k( 57) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0116618 k( 59) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0116618 k( 60) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0116618 k( 61) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0116618 k( 63) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0116618 k( 64) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0116618 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 = 0.0058309 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 = 0.0116618 k( 73) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0116618 k( 75) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0116618 k( 76) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0116618 k( 77) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0116618 k( 79) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0116618 k( 80) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0116618 k( 81) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0116618 k( 83) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0116618 k( 84) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0116618 k( 85) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0116618 k( 87) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0116618 k( 88) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0116618 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 = 0.0058309 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 = 0.0116618 k( 97) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 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 0.4285714), wk = 0.0116618 Dense grid: 32491 G-vectors FFT dimensions: ( 45, 45, 40) Smooth grid: 13715 G-vectors FFT dimensions: ( 32, 32, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 84, 36) NL pseudopotentials 0.06 Mb ( 42, 96) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 676) G-vector shells 0.00 Mb ( 332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 84, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 27.99556, renormalised to 28.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 61.3 secs per-process dynamical memory: 39.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 73.1 secs total energy = -184.48494402 Ry Harris-Foulkes estimate = -184.77442399 Ry estimated scf accuracy < 0.67176446 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 2.2 total cpu time spent up to now is 82.1 secs total energy = -184.45345331 Ry Harris-Foulkes estimate = -184.69157302 Ry estimated scf accuracy < 1.11438180 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 2.0 total cpu time spent up to now is 90.0 secs total energy = -184.58244700 Ry Harris-Foulkes estimate = -184.62369419 Ry estimated scf accuracy < 0.24131322 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 97.9 secs total energy = -184.59300824 Ry Harris-Foulkes estimate = -184.61081893 Ry estimated scf accuracy < 0.31699305 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 105.3 secs total energy = -184.59985544 Ry Harris-Foulkes estimate = -184.60260029 Ry estimated scf accuracy < 0.00817461 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-05, avg # of iterations = 4.8 total cpu time spent up to now is 118.2 secs total energy = -184.60055060 Ry Harris-Foulkes estimate = -184.60213391 Ry estimated scf accuracy < 0.00623607 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 125.7 secs total energy = -184.60131011 Ry Harris-Foulkes estimate = -184.60133380 Ry estimated scf accuracy < 0.00024875 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.88E-07, avg # of iterations = 4.2 total cpu time spent up to now is 137.7 secs total energy = -184.60133199 Ry Harris-Foulkes estimate = -184.60143688 Ry estimated scf accuracy < 0.00203908 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.88E-07, avg # of iterations = 2.0 total cpu time spent up to now is 146.0 secs total energy = -184.60137297 Ry Harris-Foulkes estimate = -184.60138158 Ry estimated scf accuracy < 0.00013079 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 1.9 total cpu time spent up to now is 153.3 secs total energy = -184.60137874 Ry Harris-Foulkes estimate = -184.60138123 Ry estimated scf accuracy < 0.00001076 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 160.9 secs total energy = -184.60137985 Ry Harris-Foulkes estimate = -184.60137997 Ry estimated scf accuracy < 0.00000109 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-09, avg # of iterations = 2.3 total cpu time spent up to now is 169.2 secs total energy = -184.60138006 Ry Harris-Foulkes estimate = -184.60138005 Ry estimated scf accuracy < 0.00000039 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 1.0 total cpu time spent up to now is 175.7 secs total energy = -184.60138009 Ry Harris-Foulkes estimate = -184.60138008 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 2.3 total cpu time spent up to now is 184.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1715 PWs) bands (ev): -29.3445 -29.3445 -10.3030 -10.3030 -8.8788 -8.8788 -8.8622 -8.8622 -2.4785 -2.4785 4.7786 4.7786 6.6442 6.6442 8.1505 8.1505 9.4242 9.4242 10.0188 10.0188 11.2306 11.2306 11.4547 11.4547 11.5663 11.5663 12.6181 12.6181 13.9335 13.9335 14.2246 14.2246 14.9448 14.9448 16.8661 16.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1521 ( 1719 PWs) bands (ev): -29.3386 -29.3386 -10.3352 -10.3219 -8.9488 -8.9308 -8.8643 -8.8611 -2.3428 -2.3272 4.8423 4.8426 6.6870 6.6878 7.9978 8.0063 8.6665 8.6909 10.6933 10.7284 11.0574 11.0910 11.2190 11.2429 11.4522 11.5011 12.7321 12.7507 14.0334 14.0545 14.2886 14.2934 14.5936 14.5960 16.1949 16.2416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3042 ( 1710 PWs) bands (ev): -29.3252 -29.3252 -10.4066 -10.3899 -9.0919 -9.0677 -8.8352 -8.8338 -2.0259 -2.0066 4.9935 4.9939 6.6815 6.6883 7.7229 7.7402 7.8653 7.8768 10.5531 10.5672 10.9679 10.9790 11.2358 11.2545 11.5728 11.6092 12.9994 13.0239 13.4687 13.4862 14.2077 14.2173 15.0356 15.0509 16.0846 16.1397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.4563 ( 1708 PWs) bands (ev): -29.3144 -29.3144 -10.4702 -10.4630 -9.1737 -9.1632 -8.8116 -8.8111 -1.7649 -1.7563 5.1238 5.1240 6.5392 6.5452 7.2866 7.3047 7.7653 7.7675 10.2503 10.2559 10.7061 10.7098 11.1240 11.1271 12.1388 12.1422 13.0014 13.0097 13.2646 13.2755 14.1378 14.1404 15.1752 15.1869 16.9249 16.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1489-0.0000 ( 1715 PWs) bands (ev): -29.3416 -29.3416 -10.3223 -10.3151 -8.9248 -8.9112 -8.8630 -8.8608 -2.3622 -2.3554 4.5504 4.5561 6.7690 6.7723 8.3497 8.3627 9.2397 9.2414 10.1369 10.1374 11.0204 11.0402 11.2700 11.2871 11.5193 11.5370 12.4089 12.4707 13.8908 13.9061 14.6400 14.6723 15.0364 15.0392 16.8465 16.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1489 0.1521 ( 1716 PWs) bands (ev): -29.3357 -29.3357 -10.3487 -10.3343 -8.9626 -8.9419 -8.8914 -8.8796 -2.2464 -2.2291 4.6230 4.6302 6.8174 6.8218 8.1506 8.1659 8.6546 8.6807 10.4748 10.5044 10.9592 10.9718 11.2078 11.2243 11.4868 11.5347 12.5189 12.5790 13.9460 13.9817 14.4959 14.5188 14.8654 14.9006 16.6249 16.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1489 0.3042 ( 1716 PWs) bands (ev): -29.3225 -29.3225 -10.4130 -10.3962 -9.0959 -9.0711 -8.8642 -8.8560 -1.9828 -1.9625 4.8007 4.8079 6.8470 6.8549 7.6645 7.6794 8.0527 8.0629 10.4053 10.4238 10.8392 10.8527 11.2158 11.2619 11.6702 11.7164 12.7766 12.8344 13.3484 13.3771 14.6023 14.6590 15.1849 15.1992 16.4725 16.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8675 0.0857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1489 0.4563 ( 1710 PWs) bands (ev): -29.3118 -29.3118 -10.4710 -10.4637 -9.1756 -9.1648 -8.8379 -8.8327 -1.7692 -1.7602 4.9686 4.9730 6.6994 6.7046 7.2931 7.3052 7.8834 7.8861 10.2662 10.2857 10.5592 10.5714 11.1674 11.2138 12.0943 12.1197 12.8394 12.8582 13.0614 13.1129 14.5165 14.5843 15.4119 15.4227 17.0560 17.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0608 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2978-0.0000 ( 1715 PWs) bands (ev): -29.3351 -29.3351 -10.3616 -10.3525 -9.0131 -8.9976 -8.8544 -8.8529 -2.0861 -2.0775 4.1062 4.1089 7.1074 7.1106 8.6244 8.6478 8.8609 8.8627 10.1254 10.1256 10.5574 10.5578 11.2793 11.3103 11.5729 11.6105 12.2244 12.2660 13.8686 13.8928 15.0286 15.0395 15.2648 15.2718 16.8387 16.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2978 0.1521 ( 1718 PWs) bands (ev): -29.3293 -29.3293 -10.3810 -10.3664 -9.0276 -9.0037 -8.9011 -8.8876 -2.0245 -2.0038 4.1899 4.2066 7.1457 7.1516 8.2974 8.3081 8.6725 8.6903 10.1036 10.1199 10.6469 10.6885 11.2449 11.2901 11.5786 11.6363 12.3117 12.3490 13.7855 13.8122 14.8409 14.8507 15.4881 15.5035 16.8128 16.8407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2978 0.3042 ( 1708 PWs) bands (ev): -29.3164 -29.3164 -10.4301 -10.4136 -9.1159 -9.0875 -8.9078 -8.8956 -1.8867 -1.8627 4.4113 4.4311 7.1938 7.2032 7.6749 7.6980 8.3424 8.3451 10.0773 10.0990 10.6544 10.6929 11.2319 11.2703 11.7359 11.8161 12.5112 12.5328 13.2205 13.2569 15.2080 15.2300 15.7535 15.7672 16.7920 16.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2978 0.4563 ( 1711 PWs) bands (ev): -29.3059 -29.3059 -10.4757 -10.4683 -9.1846 -9.1728 -8.8823 -8.8759 -1.7797 -1.7693 4.6323 4.6413 7.0329 7.0386 7.3802 7.3926 8.1495 8.1571 10.0977 10.1271 10.4955 10.5181 11.2044 11.2548 12.0427 12.1064 12.6259 12.6777 12.7929 12.8205 15.3473 15.3754 15.8578 15.8624 17.2738 17.2914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.6640 0.2064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4467-0.0000 ( 1707 PWs) bands (ev): -29.3299 -29.3299 -10.3931 -10.3891 -9.0714 -9.0647 -8.8469 -8.8464 -1.8504 -1.8465 3.7830 3.7832 7.4699 7.4744 8.5869 8.5879 8.6337 8.6458 9.6682 9.6708 10.7338 10.7343 11.1994 11.2070 11.8141 11.8261 12.2583 12.2740 13.8041 13.8177 14.8108 14.8198 15.6777 15.6833 16.8989 16.8994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4467 0.1521 ( 1709 PWs) bands (ev): -29.3242 -29.3242 -10.4090 -10.3963 -9.0833 -9.0613 -8.8944 -8.8829 -1.8400 -1.8160 3.8732 3.8981 7.4746 7.4813 8.2579 8.2775 8.6987 8.7087 9.6240 9.6383 10.7284 10.7696 11.2099 11.2806 11.6650 11.7404 12.3227 12.3627 13.6252 13.6570 14.9171 14.9483 15.7822 15.8063 16.9930 17.0260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4467 0.3042 ( 1714 PWs) bands (ev): -29.3115 -29.3115 -10.4467 -10.4309 -9.1425 -9.1111 -8.9250 -8.9126 -1.8099 -1.7817 4.1236 4.1516 7.4879 7.4985 7.7325 7.7682 8.5318 8.5327 9.6797 9.6963 10.7092 10.7446 11.2600 11.3002 11.7009 11.7721 12.3905 12.4277 13.1921 13.2394 15.3898 15.4104 16.0223 16.0559 17.2632 17.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4467 0.4563 ( 1719 PWs) bands (ev): -29.3012 -29.3012 -10.4825 -10.4754 -9.1971 -9.1841 -8.9057 -8.9014 -1.7889 -1.7769 4.3736 4.3848 7.2725 7.2820 7.5334 7.5425 8.3545 8.3591 9.8012 9.8200 10.6987 10.7095 11.1659 11.1823 12.0461 12.1078 12.4232 12.4315 12.7692 12.8123 15.8550 15.8656 16.1631 16.1776 17.6828 17.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9184 0.3217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0419-0.0000 ( 1715 PWs) bands (ev): -29.3416 -29.3416 -10.3223 -10.3151 -8.9248 -8.9112 -8.8630 -8.8608 -2.3622 -2.3554 4.5504 4.5561 6.7690 6.7723 8.3497 8.3627 9.2397 9.2414 10.1369 10.1374 11.0204 11.0402 11.2700 11.2871 11.5193 11.5370 12.4089 12.4707 13.8908 13.9061 14.6400 14.6723 15.0364 15.0392 16.8465 16.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0419 0.1521 ( 1716 PWs) bands (ev): -29.3357 -29.3357 -10.3487 -10.3343 -8.9626 -8.9419 -8.8914 -8.8796 -2.2464 -2.2291 4.6230 4.6302 6.8174 6.8218 8.1506 8.1659 8.6546 8.6807 10.4748 10.5044 10.9592 10.9718 11.2078 11.2243 11.4868 11.5347 12.5189 12.5790 13.9459 13.9817 14.4959 14.5188 14.8654 14.9006 16.6249 16.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0419 0.3042 ( 1716 PWs) bands (ev): -29.3225 -29.3225 -10.4130 -10.3962 -9.0959 -9.0711 -8.8642 -8.8560 -1.9828 -1.9625 4.8007 4.8079 6.8470 6.8549 7.6645 7.6794 8.0527 8.0629 10.4053 10.4238 10.8392 10.8527 11.2158 11.2619 11.6702 11.7164 12.7766 12.8344 13.3484 13.3771 14.6023 14.6590 15.1849 15.1992 16.4725 16.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8675 0.0857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0419 0.4563 ( 1710 PWs) bands (ev): -29.3118 -29.3118 -10.4710 -10.4637 -9.1756 -9.1648 -8.8379 -8.8327 -1.7692 -1.7602 4.9686 4.9730 6.6994 6.7046 7.2931 7.3052 7.8834 7.8861 10.2662 10.2857 10.5592 10.5714 11.1674 11.2138 12.0943 12.1197 12.8394 12.8582 13.0614 13.1129 14.5165 14.5843 15.4119 15.4227 17.0560 17.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0608 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1908-0.0000 ( 1713 PWs) bands (ev): -29.3384 -29.3384 -10.3445 -10.3290 -8.9672 -8.9314 -8.8824 -8.8715 -2.2172 -2.1989 4.1845 4.1849 7.3706 7.3725 8.2811 8.3033 8.9760 8.9822 10.1649 10.1757 10.5061 10.5222 11.3904 11.4457 11.6350 11.6830 12.3202 12.4171 14.2143 14.2346 14.7661 14.7789 15.1177 15.1624 16.7809 16.8527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1908 0.1521 ( 1726 PWs) bands (ev): -29.3326 -29.3326 -10.3656 -10.3474 -8.9723 -8.9497 -8.9229 -8.9144 -2.1264 -2.1027 4.2650 4.2788 7.4004 7.4071 8.0990 8.1135 8.5047 8.5239 10.1990 10.2186 10.7093 10.7431 11.3475 11.4210 11.6036 11.6418 12.4540 12.5386 14.0614 14.0970 14.5927 14.6188 15.1620 15.2048 17.1604 17.1764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1908 0.3042 ( 1711 PWs) bands (ev): -29.3195 -29.3195 -10.4209 -10.4031 -9.0964 -9.0714 -8.9024 -8.8841 -1.9258 -1.9024 4.4708 4.4891 7.3178 7.3291 7.7693 7.7921 7.8818 7.8911 10.2390 10.2542 10.7224 10.7412 11.3008 11.3775 11.7314 11.7789 12.7278 12.7949 13.1691 13.2162 14.9947 15.0847 15.6616 15.6771 16.8439 16.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.6303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1908 0.4563 ( 1716 PWs) bands (ev): -29.3090 -29.3090 -10.4724 -10.4640 -9.1748 -9.1630 -8.8716 -8.8584 -1.7666 -1.7566 4.6645 4.6735 6.9406 6.9569 7.5326 7.5397 7.8345 7.8385 10.2544 10.2723 10.4698 10.4843 11.2551 11.3269 12.0467 12.0939 12.5165 12.5651 13.0284 13.0931 15.0380 15.1360 16.3908 16.4059 17.0228 17.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3397-0.0000 ( 1717 PWs) bands (ev): -29.3320 -29.3320 -10.3818 -10.3631 -9.0450 -9.0065 -8.8805 -8.8719 -1.9626 -1.9361 3.9539 3.9642 7.4737 7.4762 8.2447 8.2749 8.6206 8.6279 10.0058 10.0139 10.6540 10.6685 11.2924 11.3366 11.9983 12.0372 12.1068 12.1970 14.2488 14.2700 14.4671 14.4946 15.4127 15.4301 16.7667 16.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3397 0.1521 ( 1717 PWs) bands (ev): -29.3263 -29.3263 -10.3968 -10.3767 -9.0390 -9.0054 -8.9332 -8.9203 -1.9202 -1.8907 4.0311 4.0546 7.5035 7.5140 8.1450 8.1617 8.3044 8.3216 10.0812 10.0902 10.6905 10.7334 11.2611 11.3294 11.8855 11.9162 12.2334 12.2947 13.7525 13.7937 14.9499 14.9849 15.6391 15.6601 16.9736 17.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3397 0.3042 ( 1704 PWs) bands (ev): -29.3135 -29.3135 -10.4384 -10.4198 -9.1089 -9.0808 -8.9514 -8.9288 -1.8317 -1.8055 4.2135 4.2400 7.5412 7.5644 7.7170 7.7480 7.9936 8.0068 10.2075 10.2247 10.6212 10.6412 11.3030 11.3487 11.8386 11.8986 12.3838 12.4299 13.1207 13.1784 15.4883 15.5469 16.2330 16.2502 16.9895 17.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3397 0.4563 ( 1716 PWs) bands (ev): -29.3032 -29.3032 -10.4789 -10.4692 -9.1788 -9.1658 -8.9210 -8.9035 -1.7652 -1.7544 4.3665 4.3774 7.2512 7.2817 7.6357 7.6434 7.9444 7.9483 10.2865 10.3102 10.4082 10.4235 11.3346 11.3482 12.0204 12.0777 12.5193 12.5297 12.6813 12.7196 15.6847 15.7411 16.5421 16.5660 17.3148 17.3301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4886-0.0000 ( 1711 PWs) bands (ev): -29.3273 -29.3272 -10.4077 -10.3936 -9.0938 -9.0661 -8.8690 -8.8643 -1.7868 -1.7618 3.8988 3.9151 7.2851 7.2861 8.2133 8.2339 8.4310 8.4379 10.0604 10.0673 10.7700 10.7895 11.1292 11.1709 11.9455 12.0295 12.0904 12.1410 14.2493 14.2601 14.2850 14.3058 15.5304 15.5406 17.1552 17.2015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4886 0.1521 ( 1710 PWs) bands (ev): -29.3216 -29.3216 -10.4197 -10.4025 -9.0901 -9.0618 -8.9202 -8.9088 -1.7812 -1.7518 3.9755 4.0043 7.2964 7.3075 8.1714 8.1897 8.2621 8.2815 10.0751 10.0835 10.7662 10.8107 11.0991 11.1497 11.8779 11.9174 12.1436 12.1702 13.7285 13.7574 14.9005 14.9461 15.7647 15.7763 17.2653 17.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4886 0.3042 ( 1713 PWs) bands (ev): -29.3089 -29.3089 -10.4532 -10.4356 -9.1337 -9.1027 -8.9621 -8.9435 -1.7732 -1.7464 4.1492 4.1778 7.3641 7.3778 7.7703 7.8021 8.1995 8.2175 10.1429 10.1497 10.6326 10.6585 11.2501 11.2611 11.8298 11.8654 12.1424 12.1877 13.2763 13.3244 15.4879 15.5193 16.1127 16.1454 17.3925 17.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4886 0.4563 ( 1719 PWs) bands (ev): -29.2987 -29.2987 -10.4863 -10.4770 -9.1894 -9.1762 -8.9416 -8.9270 -1.7703 -1.7591 4.2882 4.2993 7.3764 7.4076 7.5117 7.5365 8.1681 8.1857 10.1974 10.2100 10.4696 10.4929 11.3883 11.4312 11.9150 11.9464 12.2194 12.2738 12.8310 12.8884 15.7334 15.7418 16.3235 16.3567 17.9067 17.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1074 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4047 0.0000 ( 1708 PWs) bands (ev): -29.3277 -29.3277 -10.3991 -10.3936 -9.0788 -9.0674 -8.8633 -8.8615 -1.8327 -1.8186 4.1050 4.1185 6.8685 6.8730 8.4013 8.4054 8.5183 8.5248 10.1973 10.2088 10.7222 10.7457 10.9777 11.0165 11.8673 11.9188 11.9295 11.9826 13.9301 13.9646 14.7318 14.7325 15.4754 15.4831 17.0766 17.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4047 0.1521 ( 1708 PWs) bands (ev): -29.3221 -29.3220 -10.4141 -10.4010 -9.0818 -9.0606 -8.9155 -8.9044 -1.8200 -1.7975 4.1864 4.2111 6.8961 6.9042 8.1508 8.1636 8.5276 8.5433 10.1485 10.1670 10.7206 10.7737 10.9466 10.9941 11.8290 11.8534 12.0254 12.0444 13.8590 13.8742 14.8806 14.9001 15.7000 15.7035 17.0614 17.0760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4047 0.3042 ( 1706 PWs) bands (ev): -29.3093 -29.3093 -10.4508 -10.4347 -9.1340 -9.1030 -8.9536 -8.9394 -1.7941 -1.7704 4.3673 4.3920 7.0024 7.0134 7.6971 7.7179 8.4397 8.4517 10.0592 10.0869 10.6340 10.6720 11.1639 11.1773 11.8273 11.8626 12.0920 12.1291 13.4880 13.5142 15.3059 15.3290 15.8063 15.8245 17.1213 17.1520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4047 0.4563 ( 1713 PWs) bands (ev): -29.2990 -29.2990 -10.4855 -10.4778 -9.1911 -9.1783 -8.9332 -8.9246 -1.7768 -1.7668 4.5089 4.5193 7.1523 7.1667 7.3388 7.3628 8.3103 8.3255 10.0636 10.0913 10.5213 10.5397 11.4301 11.4756 11.8717 11.9130 12.2335 12.2847 12.8975 12.9459 15.3222 15.3279 16.0880 16.1185 17.7602 17.7791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558 0.0000 ( 1717 PWs) bands (ev): -29.3331 -29.3331 -10.3629 -10.3621 -9.0096 -9.0088 -8.8675 -8.8673 -2.0629 -2.0599 4.5877 4.5959 6.2725 6.2729 8.6450 8.6532 8.8376 8.8412 10.2889 10.2961 10.8208 10.8463 10.9096 10.9392 11.7279 11.7635 11.9408 11.9858 13.8947 13.9177 14.9863 14.9875 15.0370 15.0435 16.4817 16.4992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558 0.1521 ( 1711 PWs) bands (ev): -29.3273 -29.3273 -10.3849 -10.3725 -9.0216 -9.0012 -8.9218 -8.9101 -2.0058 -1.9903 4.6504 4.6639 6.3633 6.3667 8.2468 8.2545 8.7210 8.7399 10.3921 10.4161 10.7275 10.7548 10.9159 10.9337 11.7750 11.8077 12.0022 12.0391 13.8714 13.8973 14.8233 14.8489 15.5611 15.5771 16.4789 16.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558 0.3042 ( 1707 PWs) bands (ev): -29.3143 -29.3143 -10.4336 -10.4178 -9.1101 -9.0821 -8.9288 -8.9210 -1.8761 -1.8575 4.7824 4.7956 6.5996 6.6051 7.5971 7.6086 8.4349 8.4437 10.2509 10.2784 10.6919 10.7342 11.0939 11.0968 11.8685 11.9228 12.1181 12.1647 13.5773 13.5978 15.1397 15.1602 15.5091 15.5219 16.5201 16.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558 0.4563 ( 1712 PWs) bands (ev): -29.3038 -29.3038 -10.4781 -10.4711 -9.1817 -9.1703 -8.9012 -8.8987 -1.7760 -1.7678 4.8801 4.8864 6.8615 6.8705 7.1322 7.1459 8.1877 8.1946 10.2283 10.2596 10.4666 10.4966 11.3429 11.3685 11.9713 12.0041 12.4065 12.4333 13.1541 13.1806 14.6793 14.6950 15.3416 15.3562 17.4219 17.4334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1069 0.0000 ( 1725 PWs) bands (ev): -29.3392 -29.3392 -10.3287 -10.3287 -8.9335 -8.9335 -8.8719 -8.8719 -2.2954 -2.2954 4.9000 4.9000 6.0925 6.0925 8.5669 8.5669 9.1731 9.1731 10.1629 10.1629 11.0064 11.0064 11.2568 11.2568 11.6408 11.6408 12.1868 12.1868 14.0408 14.0408 14.3405 14.3405 14.9551 14.9551 16.6101 16.6101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1069 0.1521 ( 1712 PWs) bands (ev): -29.3334 -29.3334 -10.3565 -10.3436 -8.9634 -8.9411 -8.9107 -8.9085 -2.1940 -2.1797 4.9375 4.9377 6.2077 6.2103 8.2749 8.2899 8.6982 8.7271 10.5984 10.6036 10.7960 10.8159 11.1411 11.1744 11.6486 11.6705 12.2600 12.2846 13.8859 13.9213 14.3911 14.3913 15.2627 15.2750 16.4869 16.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1069 0.3042 ( 1711 PWs) bands (ev): -29.3202 -29.3202 -10.4177 -10.4014 -9.0963 -9.0713 -8.8818 -8.8813 -1.9597 -1.9421 5.0208 5.0210 6.4676 6.4677 7.5946 7.6019 8.2504 8.2620 10.4270 10.4427 10.8875 10.9147 11.0981 11.0999 11.7866 11.8107 12.4214 12.4588 13.4802 13.5129 14.9227 14.9387 15.0222 15.0294 16.3777 16.3802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1069 0.4563 ( 1702 PWs) bands (ev): -29.3095 -29.3095 -10.4727 -10.4656 -9.1761 -9.1655 -8.8554 -8.8554 -1.7715 -1.7637 5.0857 5.0858 6.6800 6.6867 7.0975 7.1110 8.0008 8.0023 10.2822 10.2931 10.5902 10.6064 11.2281 11.2307 12.0739 12.0848 12.7093 12.7341 13.2495 13.2625 14.5894 14.6079 14.6361 14.6364 17.1590 17.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0839-0.0000 ( 1715 PWs) bands (ev): -29.3351 -29.3351 -10.3616 -10.3525 -9.0131 -8.9976 -8.8544 -8.8529 -2.0860 -2.0775 4.1062 4.1089 7.1074 7.1106 8.6244 8.6478 8.8609 8.8627 10.1254 10.1256 10.5574 10.5578 11.2793 11.3103 11.5729 11.6105 12.2244 12.2660 13.8686 13.8928 15.0286 15.0395 15.2648 15.2718 16.8387 16.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0839 0.1521 ( 1718 PWs) bands (ev): -29.3293 -29.3293 -10.3810 -10.3664 -9.0276 -9.0037 -8.9011 -8.8876 -2.0245 -2.0038 4.1899 4.2066 7.1457 7.1516 8.2974 8.3081 8.6725 8.6903 10.1036 10.1199 10.6469 10.6885 11.2449 11.2901 11.5786 11.6363 12.3117 12.3490 13.7855 13.8122 14.8409 14.8507 15.4881 15.5035 16.8128 16.8407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0839 0.3042 ( 1708 PWs) bands (ev): -29.3164 -29.3164 -10.4301 -10.4136 -9.1159 -9.0876 -8.9078 -8.8956 -1.8867 -1.8627 4.4113 4.4311 7.1938 7.2032 7.6749 7.6980 8.3424 8.3451 10.0773 10.0990 10.6544 10.6929 11.2319 11.2703 11.7359 11.8161 12.5112 12.5328 13.2205 13.2569 15.2080 15.2300 15.7535 15.7672 16.7920 16.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0839 0.4563 ( 1711 PWs) bands (ev): -29.3059 -29.3059 -10.4757 -10.4683 -9.1846 -9.1728 -8.8823 -8.8759 -1.7797 -1.7693 4.6323 4.6413 7.0329 7.0386 7.3802 7.3926 8.1495 8.1571 10.0977 10.1271 10.4955 10.5181 11.2044 11.2548 12.0427 12.1064 12.6259 12.6777 12.7929 12.8205 15.3473 15.3754 15.8578 15.8624 17.2738 17.2914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.6640 0.2064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2328-0.0000 ( 1717 PWs) bands (ev): -29.3320 -29.3320 -10.3818 -10.3631 -9.0450 -9.0065 -8.8805 -8.8719 -1.9626 -1.9361 3.9539 3.9642 7.4737 7.4762 8.2447 8.2749 8.6206 8.6279 10.0058 10.0139 10.6540 10.6685 11.2924 11.3366 11.9983 12.0372 12.1068 12.1970 14.2488 14.2700 14.4671 14.4946 15.4127 15.4301 16.7667 16.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2328 0.1521 ( 1717 PWs) bands (ev): -29.3263 -29.3263 -10.3968 -10.3767 -9.0390 -9.0054 -8.9332 -8.9203 -1.9202 -1.8907 4.0311 4.0546 7.5035 7.5140 8.1450 8.1617 8.3044 8.3216 10.0812 10.0902 10.6905 10.7334 11.2611 11.3294 11.8855 11.9162 12.2334 12.2947 13.7525 13.7937 14.9499 14.9849 15.6391 15.6601 16.9736 17.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2328 0.3042 ( 1704 PWs) bands (ev): -29.3135 -29.3135 -10.4384 -10.4198 -9.1089 -9.0808 -8.9514 -8.9288 -1.8317 -1.8055 4.2135 4.2400 7.5412 7.5644 7.7170 7.7480 7.9936 8.0068 10.2075 10.2247 10.6212 10.6412 11.3030 11.3487 11.8386 11.8986 12.3838 12.4299 13.1207 13.1784 15.4883 15.5469 16.2330 16.2502 16.9895 17.0232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2328 0.4563 ( 1716 PWs) bands (ev): -29.3032 -29.3032 -10.4789 -10.4692 -9.1788 -9.1658 -8.9210 -8.9035 -1.7652 -1.7544 4.3665 4.3774 7.2512 7.2817 7.6357 7.6434 7.9444 7.9483 10.2865 10.3102 10.4082 10.4235 11.3346 11.3482 12.0204 12.0777 12.5193 12.5297 12.6813 12.7196 15.6847 15.7411 16.5421 16.5660 17.3148 17.3301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3817-0.0000 ( 1711 PWs) bands (ev): -29.3261 -29.3261 -10.4112 -10.3886 -9.0983 -9.0478 -8.9006 -8.8863 -1.7802 -1.7427 4.1142 4.1381 6.9473 6.9541 8.0562 8.0772 8.3339 8.3423 10.3369 10.3516 10.8102 10.8313 11.1128 11.1556 11.6755 11.7711 12.5873 12.6448 13.5829 13.5874 15.0767 15.0809 15.4855 15.5099 16.3073 16.3656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3817 0.1521 ( 1708 PWs) bands (ev): -29.3205 -29.3205 -10.4221 -10.3993 -9.0784 -9.0306 -8.9632 -8.9456 -1.7699 -1.7351 4.1569 4.1880 7.0131 7.0281 7.9997 8.0288 8.1592 8.1709 10.4024 10.4205 10.8339 10.8524 11.0768 11.1200 11.6349 11.7208 12.4439 12.5045 13.5254 13.5535 15.4410 15.4554 15.6425 15.6764 16.5931 16.6610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3817 0.3042 ( 1700 PWs) bands (ev): -29.3078 -29.3078 -10.4544 -10.4342 -9.1011 -9.0700 -9.0157 -8.9866 -1.7529 -1.7285 4.2108 4.2376 7.2373 7.2592 7.7475 7.7629 7.9887 7.9993 10.5004 10.5175 10.7029 10.7356 11.2448 11.2609 11.5824 11.6388 12.2184 12.2947 13.2933 13.3499 15.6352 15.6489 16.4383 16.4592 17.2274 17.2627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3817 0.4563 ( 1712 PWs) bands (ev): -29.2976 -29.2976 -10.4874 -10.4756 -9.1725 -9.1582 -8.9782 -8.9540 -1.7440 -1.7344 4.2130 4.2228 7.4710 7.4976 7.5482 7.5597 7.9346 7.9571 10.2568 10.2700 10.7728 10.8045 11.5006 11.5350 11.5986 11.6243 12.2121 12.2949 12.8626 12.9346 15.7248 15.7371 16.3354 16.3640 17.8878 17.9070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0116 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5306-0.0000 ( 1697 PWs) bands (ev): -29.3218 -29.3218 -10.4297 -10.4123 -9.1313 -9.0938 -8.8927 -8.8834 -1.6735 -1.6409 4.4255 4.4532 6.4438 6.4506 7.9305 7.9418 8.2179 8.2253 10.3864 10.4040 10.7648 10.8058 10.9192 10.9443 11.3872 11.4908 12.5803 12.6237 14.0374 14.0392 14.9860 15.0166 15.4827 15.4882 16.7615 16.7951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5306 0.1521 ( 1704 PWs) bands (ev): -29.3162 -29.3162 -10.4392 -10.4199 -9.1140 -9.0792 -8.9511 -8.9391 -1.6840 -1.6542 4.4409 4.4725 6.5275 6.5429 7.8777 7.9005 8.1408 8.1515 10.4343 10.4552 10.7368 10.7776 10.9427 10.9727 11.3785 11.4725 12.4950 12.5451 13.8967 13.9026 15.2874 15.2980 15.6349 15.6594 16.9989 17.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5306 0.3042 ( 1718 PWs) bands (ev): -29.3036 -29.3036 -10.4669 -10.4482 -9.1199 -9.0879 -9.0239 -9.0033 -1.7126 -1.6923 4.4117 4.4340 6.7991 6.8151 7.7498 7.7622 8.0469 8.0649 10.4331 10.4670 10.7080 10.7441 11.1535 11.1656 11.3816 11.4441 12.3244 12.3956 13.5689 13.6100 15.3218 15.3335 16.3542 16.3951 17.5349 17.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5306 0.4563 ( 1712 PWs) bands (ev): -29.2935 -29.2935 -10.4951 -10.4843 -9.1777 -9.1642 -9.0002 -8.9805 -1.7395 -1.7315 4.3425 4.3509 7.0545 7.0659 7.5795 7.6284 8.1006 8.1229 10.3182 10.3397 10.6594 10.6753 11.3726 11.4267 11.6503 11.7116 12.2215 12.3229 13.0013 13.0713 15.2747 15.2940 16.6614 16.6958 18.0598 18.0869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3628 0.0000 ( 1702 PWs) bands (ev): -29.3224 -29.3224 -10.4197 -10.4123 -9.1122 -9.0962 -8.8843 -8.8805 -1.7273 -1.7117 4.7830 4.8004 6.0669 6.0682 7.9880 7.9929 8.3367 8.3417 10.3601 10.3672 10.5242 10.5513 10.6970 10.7013 11.6170 11.6709 12.3390 12.3603 14.7353 14.7606 14.7731 14.7777 15.3873 15.3982 16.5075 16.5246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3628 0.1521 ( 1696 PWs) bands (ev): -29.3168 -29.3168 -10.4321 -10.4187 -9.1001 -9.0817 -8.9432 -8.9346 -1.7293 -1.7120 4.8126 4.8364 6.1353 6.1502 7.8203 7.8303 8.3376 8.3416 10.2876 10.3231 10.5825 10.6409 10.7222 10.7710 11.6251 11.6769 12.3136 12.3435 14.3894 14.4108 15.1024 15.1149 15.6154 15.6236 16.6533 16.6695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3628 0.3042 ( 1709 PWs) bands (ev): -29.3041 -29.3041 -10.4635 -10.4476 -9.1226 -9.0919 -9.0096 -8.9959 -1.7390 -1.7239 4.7977 4.8158 6.3812 6.3948 7.5852 7.5903 8.2528 8.2636 10.1930 10.2317 10.6133 10.6579 11.0698 11.0873 11.6467 11.6920 12.2814 12.3153 13.9416 13.9549 14.8864 14.9055 16.2994 16.3238 17.1463 17.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3628 0.4563 ( 1708 PWs) bands (ev): -29.2938 -29.2938 -10.4936 -10.4857 -9.1809 -9.1686 -8.9871 -8.9774 -1.7509 -1.7445 4.7324 4.7398 6.6131 6.6187 7.4307 7.4553 8.2065 8.2185 10.2303 10.2623 10.4696 10.5014 11.6475 11.6829 11.7194 11.7233 12.2714 12.3252 13.0839 13.1182 14.7942 14.8058 16.4771 16.5011 17.9856 18.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2139-0.0000 ( 1710 PWs) bands (ev): -29.3274 -29.3274 -10.3881 -10.3881 -9.0535 -9.0535 -8.8814 -8.8814 -1.9013 -1.9013 5.1869 5.1869 5.5601 5.5601 8.4122 8.4122 8.6064 8.6064 10.3318 10.3318 10.5739 10.5739 10.7648 10.7648 11.7277 11.7277 12.0832 12.0832 14.7157 14.7157 14.9147 14.9147 14.9805 14.9805 15.9999 15.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2139 0.1521 ( 1717 PWs) bands (ev): -29.3217 -29.3217 -10.4071 -10.3951 -9.0487 -9.0364 -8.9425 -8.9369 -1.8736 -1.8626 5.1549 5.1551 5.7487 5.7495 8.0299 8.0305 8.6058 8.6154 10.3680 10.4036 10.5429 10.5492 10.7896 10.8336 11.7353 11.7543 12.0949 12.1328 14.3196 14.3521 15.0547 15.0606 15.8098 15.8258 15.8382 15.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2139 0.3042 ( 1705 PWs) bands (ev): -29.3088 -29.3088 -10.4477 -10.4323 -9.1077 -9.0791 -8.9794 -8.9732 -1.8101 -1.7968 5.0742 5.0744 6.1832 6.1842 7.5158 7.5172 8.4007 8.4097 10.2008 10.2357 10.6870 10.7370 11.0226 11.0235 11.7791 11.8015 12.1542 12.1942 14.0578 14.0886 14.6739 14.6855 16.1539 16.1680 16.5108 16.5297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2139 0.4563 ( 1709 PWs) bands (ev): -29.2985 -29.2985 -10.4851 -10.4782 -9.1782 -9.1670 -8.9494 -8.9482 -1.7639 -1.7581 5.0006 5.0006 6.5401 6.5412 7.2278 7.2297 8.1960 8.2007 10.2359 10.2686 10.4800 10.5187 11.5356 11.5397 11.8205 11.8356 12.3148 12.3355 13.5915 13.5988 14.0159 14.0305 15.8059 15.8138 17.6944 17.7042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0650-0.0000 ( 1717 PWs) bands (ev): -29.3331 -29.3331 -10.3629 -10.3621 -9.0096 -9.0088 -8.8675 -8.8673 -2.0629 -2.0599 4.5877 4.5959 6.2725 6.2729 8.6450 8.6532 8.8376 8.8412 10.2889 10.2961 10.8208 10.8463 10.9096 10.9392 11.7279 11.7635 11.9408 11.9858 13.8948 13.9177 14.9863 14.9876 15.0370 15.0435 16.4817 16.4992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0650 0.1521 ( 1711 PWs) bands (ev): -29.3273 -29.3273 -10.3849 -10.3725 -9.0216 -9.0012 -8.9218 -8.9101 -2.0058 -1.9903 4.6504 4.6639 6.3633 6.3667 8.2468 8.2545 8.7210 8.7399 10.3921 10.4161 10.7275 10.7548 10.9159 10.9337 11.7750 11.8077 12.0022 12.0391 13.8714 13.8973 14.8233 14.8489 15.5611 15.5771 16.4789 16.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0650 0.3042 ( 1707 PWs) bands (ev): -29.3143 -29.3143 -10.4336 -10.4178 -9.1101 -9.0821 -8.9288 -8.9210 -1.8761 -1.8575 4.7824 4.7956 6.5996 6.6051 7.5971 7.6086 8.4349 8.4437 10.2509 10.2784 10.6919 10.7342 11.0939 11.0968 11.8684 11.9228 12.1181 12.1647 13.5773 13.5978 15.1397 15.1602 15.5091 15.5219 16.5201 16.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0650 0.4563 ( 1712 PWs) bands (ev): -29.3038 -29.3038 -10.4781 -10.4711 -9.1817 -9.1703 -8.9012 -8.8987 -1.7760 -1.7678 4.8801 4.8864 6.8615 6.8705 7.1322 7.1459 8.1877 8.1946 10.2283 10.2596 10.4666 10.4966 11.3429 11.3685 11.9713 12.0041 12.4065 12.4333 13.1541 13.1806 14.6793 14.6950 15.3416 15.3562 17.4219 17.4334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1258-0.0000 ( 1707 PWs) bands (ev): -29.3299 -29.3299 -10.3931 -10.3891 -9.0714 -9.0647 -8.8469 -8.8464 -1.8504 -1.8465 3.7830 3.7832 7.4699 7.4744 8.5869 8.5879 8.6337 8.6458 9.6682 9.6708 10.7338 10.7343 11.1994 11.2070 11.8141 11.8261 12.2583 12.2740 13.8041 13.8177 14.8109 14.8198 15.6777 15.6833 16.8989 16.8994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1258 0.1521 ( 1709 PWs) bands (ev): -29.3242 -29.3242 -10.4090 -10.3963 -9.0833 -9.0613 -8.8944 -8.8829 -1.8400 -1.8160 3.8732 3.8981 7.4746 7.4813 8.2579 8.2775 8.6987 8.7087 9.6240 9.6383 10.7284 10.7696 11.2099 11.2806 11.6650 11.7404 12.3227 12.3627 13.6252 13.6570 14.9171 14.9484 15.7822 15.8063 16.9930 17.0260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1258 0.3042 ( 1714 PWs) bands (ev): -29.3115 -29.3115 -10.4467 -10.4309 -9.1425 -9.1111 -8.9250 -8.9126 -1.8099 -1.7817 4.1236 4.1516 7.4879 7.4985 7.7325 7.7682 8.5318 8.5327 9.6797 9.6963 10.7092 10.7446 11.2600 11.3002 11.7009 11.7721 12.3905 12.4277 13.1921 13.2394 15.3898 15.4104 16.0223 16.0559 17.2632 17.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1258 0.4563 ( 1719 PWs) bands (ev): -29.3012 -29.3012 -10.4825 -10.4754 -9.1971 -9.1841 -8.9057 -8.9014 -1.7889 -1.7769 4.3736 4.3848 7.2725 7.2820 7.5334 7.5425 8.3545 8.3591 9.8012 9.8200 10.6987 10.7095 11.1659 11.1823 12.0461 12.1078 12.4232 12.4315 12.7692 12.8123 15.8550 15.8656 16.1631 16.1776 17.6828 17.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9184 0.3216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2747-0.0000 ( 1711 PWs) bands (ev): -29.3273 -29.3272 -10.4077 -10.3936 -9.0938 -9.0661 -8.8690 -8.8643 -1.7868 -1.7618 3.8988 3.9151 7.2851 7.2861 8.2133 8.2339 8.4310 8.4379 10.0604 10.0673 10.7700 10.7895 11.1292 11.1709 11.9455 12.0295 12.0904 12.1410 14.2493 14.2601 14.2850 14.3058 15.5304 15.5406 17.1552 17.2015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2747 0.1521 ( 1710 PWs) bands (ev): -29.3216 -29.3216 -10.4197 -10.4025 -9.0901 -9.0618 -8.9202 -8.9088 -1.7812 -1.7518 3.9755 4.0043 7.2964 7.3075 8.1714 8.1897 8.2621 8.2815 10.0751 10.0835 10.7662 10.8107 11.0991 11.1497 11.8778 11.9174 12.1436 12.1702 13.7285 13.7574 14.9005 14.9461 15.7647 15.7763 17.2652 17.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2747 0.3042 ( 1713 PWs) bands (ev): -29.3089 -29.3089 -10.4532 -10.4356 -9.1337 -9.1027 -8.9621 -8.9435 -1.7732 -1.7464 4.1492 4.1778 7.3641 7.3778 7.7703 7.8021 8.1995 8.2175 10.1429 10.1497 10.6326 10.6585 11.2501 11.2611 11.8298 11.8654 12.1424 12.1877 13.2763 13.3244 15.4879 15.5193 16.1127 16.1454 17.3925 17.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2747 0.4563 ( 1719 PWs) bands (ev): -29.2987 -29.2987 -10.4863 -10.4770 -9.1894 -9.1762 -8.9416 -8.9270 -1.7703 -1.7591 4.2882 4.2993 7.3764 7.4076 7.5117 7.5365 8.1681 8.1857 10.1974 10.2100 10.4696 10.4929 11.3883 11.4312 11.9150 11.9464 12.2194 12.2738 12.8310 12.8884 15.7334 15.7418 16.3235 16.3567 17.9067 17.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1074 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4236-0.0000 ( 1697 PWs) bands (ev): -29.3218 -29.3218 -10.4297 -10.4123 -9.1313 -9.0938 -8.8927 -8.8834 -1.6735 -1.6409 4.4255 4.4532 6.4438 6.4506 7.9305 7.9418 8.2179 8.2253 10.3864 10.4040 10.7648 10.8058 10.9192 10.9443 11.3872 11.4908 12.5803 12.6237 14.0375 14.0392 14.9860 15.0166 15.4827 15.4882 16.7615 16.7951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4236 0.1521 ( 1704 PWs) bands (ev): -29.3162 -29.3162 -10.4392 -10.4199 -9.1140 -9.0792 -8.9511 -8.9391 -1.6840 -1.6542 4.4409 4.4725 6.5275 6.5429 7.8777 7.9005 8.1408 8.1515 10.4343 10.4552 10.7368 10.7776 10.9427 10.9727 11.3785 11.4725 12.4950 12.5451 13.8967 13.9026 15.2874 15.2980 15.6350 15.6594 16.9989 17.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4236 0.3042 ( 1718 PWs) bands (ev): -29.3036 -29.3036 -10.4669 -10.4482 -9.1199 -9.0879 -9.0239 -9.0033 -1.7126 -1.6923 4.4117 4.4340 6.7991 6.8151 7.7498 7.7622 8.0469 8.0649 10.4331 10.4670 10.7080 10.7441 11.1535 11.1656 11.3816 11.4441 12.3244 12.3956 13.5689 13.6100 15.3218 15.3335 16.3542 16.3951 17.5349 17.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4236 0.4563 ( 1712 PWs) bands (ev): -29.2935 -29.2935 -10.4951 -10.4843 -9.1777 -9.1642 -9.0002 -8.9805 -1.7395 -1.7315 4.3425 4.3509 7.0545 7.0659 7.5795 7.6284 8.1006 8.1229 10.3182 10.3397 10.6594 10.6753 11.3726 11.4267 11.6503 11.7116 12.2215 12.3229 13.0013 13.0713 15.2747 15.2940 16.6614 16.6958 18.0598 18.0869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5725-0.0000 ( 1700 PWs) bands (ev): -29.3177 -29.3176 -10.4447 -10.4337 -9.1559 -9.1324 -8.8911 -8.8853 -1.5922 -1.5708 5.1094 5.1368 5.8668 5.8690 7.5031 7.5042 8.1262 8.1310 10.2882 10.2956 10.3763 10.4110 10.6432 10.6473 11.6176 11.6555 12.7620 12.7808 14.5728 14.5790 15.1624 15.1815 15.8599 15.8656 16.6953 16.7260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9504 0.8282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5725 0.1521 ( 1708 PWs) bands (ev): -29.3121 -29.3121 -10.4536 -10.4385 -9.1382 -9.1155 -8.9504 -8.9412 -1.6163 -1.5972 5.0293 5.0554 5.9973 6.0146 7.5077 7.5291 8.0801 8.0925 10.2286 10.2642 10.4802 10.5136 10.7133 10.7382 11.6234 11.6583 12.6819 12.7061 14.3832 14.3922 15.1947 15.1994 15.9230 15.9461 16.9548 16.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5725 0.3042 ( 1723 PWs) bands (ev): -29.2995 -29.2995 -10.4781 -10.4616 -9.1287 -9.0990 -9.0389 -9.0281 -1.6750 -1.6625 4.8203 4.8308 6.2720 6.2843 7.7270 7.7460 7.8999 7.9228 10.2020 10.2457 10.5429 10.5928 11.0786 11.1089 11.6317 11.6604 12.4960 12.5426 13.8072 13.8376 15.1388 15.1567 16.5069 16.5369 17.6367 17.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5725 0.4563 ( 1717 PWs) bands (ev): -29.2894 -29.2894 -10.5026 -10.4938 -9.1775 -9.1648 -9.0263 -9.0135 -1.7261 -1.7211 4.6451 4.6499 6.4520 6.4561 7.6322 7.6690 8.1189 8.1335 10.2597 10.2953 10.4470 10.4872 11.6356 11.6597 11.7533 11.8167 12.3005 12.4128 12.9933 13.0604 15.1943 15.2078 17.0927 17.1166 18.0866 18.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3208-0.0000 ( 1710 PWs) bands (ev): -29.3179 -29.3179 -10.4371 -10.4371 -9.1405 -9.1405 -8.8855 -8.8855 -1.6087 -1.6087 5.4351 5.4351 5.6283 5.6283 7.4395 7.4395 8.1854 8.1854 10.2612 10.2612 10.3543 10.3543 10.4415 10.4415 11.7794 11.7794 12.6587 12.6587 14.9959 14.9959 15.2042 15.2042 15.6838 15.6838 16.5264 16.5264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3208 0.1521 ( 1706 PWs) bands (ev): -29.3123 -29.3123 -10.4500 -10.4386 -9.1289 -9.1198 -8.9466 -8.9393 -1.6331 -1.6256 5.3332 5.3347 5.7649 5.7773 7.4225 7.4436 8.1584 8.1680 10.1254 10.1672 10.4525 10.5011 10.5861 10.5966 11.7789 11.7826 12.5968 12.6039 14.8885 14.8968 14.9132 14.9288 15.9995 15.9996 16.5832 16.6094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3208 0.3042 ( 1717 PWs) bands (ev): -29.2997 -29.2997 -10.4763 -10.4615 -9.1302 -9.1014 -9.0323 -9.0243 -1.6865 -1.6774 5.1091 5.1098 6.0009 6.0104 7.5783 7.5849 8.0484 8.0496 10.0816 10.1183 10.5237 10.5693 11.0392 11.0626 11.7808 11.7851 12.4718 12.4841 14.0281 14.0364 14.9021 14.9183 16.5988 16.6027 17.3705 17.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3208 0.4563 ( 1723 PWs) bands (ev): -29.2896 -29.2896 -10.5015 -10.4947 -9.1794 -9.1674 -9.0173 -9.0145 -1.7323 -1.7283 4.9333 4.9335 6.1467 6.1475 7.5621 7.5693 8.1632 8.1685 10.1309 10.1498 10.5100 10.5327 11.7523 11.7837 11.7943 11.8063 12.3300 12.4027 13.0067 13.0446 15.0013 15.0087 17.0541 17.0577 18.2698 18.2758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1719-0.0000 ( 1702 PWs) bands (ev): -29.3224 -29.3224 -10.4197 -10.4123 -9.1122 -9.0962 -8.8843 -8.8805 -1.7273 -1.7117 4.7830 4.8004 6.0669 6.0682 7.9880 7.9929 8.3367 8.3417 10.3601 10.3672 10.5242 10.5513 10.6970 10.7013 11.6170 11.6709 12.3390 12.3603 14.7353 14.7606 14.7731 14.7777 15.3873 15.3982 16.5075 16.5246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1719 0.1521 ( 1696 PWs) bands (ev): -29.3168 -29.3168 -10.4321 -10.4187 -9.1001 -9.0817 -8.9432 -8.9346 -1.7293 -1.7120 4.8126 4.8364 6.1353 6.1502 7.8203 7.8303 8.3376 8.3416 10.2876 10.3231 10.5825 10.6409 10.7222 10.7710 11.6251 11.6769 12.3136 12.3435 14.3894 14.4108 15.1024 15.1149 15.6154 15.6236 16.6533 16.6695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1719 0.3042 ( 1709 PWs) bands (ev): -29.3041 -29.3041 -10.4635 -10.4476 -9.1226 -9.0919 -9.0096 -8.9959 -1.7390 -1.7239 4.7977 4.8158 6.3812 6.3948 7.5852 7.5903 8.2528 8.2636 10.1930 10.2317 10.6133 10.6579 11.0698 11.0873 11.6467 11.6920 12.2814 12.3153 13.9416 13.9549 14.8864 14.9055 16.2994 16.3238 17.1463 17.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1719 0.4563 ( 1708 PWs) bands (ev): -29.2938 -29.2938 -10.4936 -10.4857 -9.1809 -9.1686 -8.9871 -8.9774 -1.7509 -1.7445 4.7324 4.7398 6.6131 6.6187 7.4307 7.4553 8.2065 8.2185 10.2303 10.2623 10.4696 10.5014 11.6475 11.6829 11.7194 11.7233 12.2714 12.3252 13.0839 13.1182 14.7942 14.8058 16.4771 16.5011 17.9856 18.0089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0230-0.0000 ( 1708 PWs) bands (ev): -29.3277 -29.3277 -10.3991 -10.3936 -9.0788 -9.0674 -8.8633 -8.8615 -1.8327 -1.8186 4.1050 4.1185 6.8685 6.8730 8.4013 8.4054 8.5183 8.5248 10.1973 10.2088 10.7222 10.7457 10.9777 11.0165 11.8673 11.9188 11.9295 11.9826 13.9301 13.9646 14.7318 14.7325 15.4754 15.4831 17.0766 17.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0230 0.1521 ( 1708 PWs) bands (ev): -29.3221 -29.3220 -10.4141 -10.4010 -9.0818 -9.0606 -8.9155 -8.9044 -1.8200 -1.7975 4.1864 4.2111 6.8961 6.9042 8.1508 8.1636 8.5276 8.5433 10.1485 10.1670 10.7206 10.7737 10.9466 10.9941 11.8290 11.8534 12.0254 12.0444 13.8590 13.8742 14.8806 14.9001 15.7000 15.7035 17.0614 17.0760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0230 0.3042 ( 1706 PWs) bands (ev): -29.3093 -29.3093 -10.4508 -10.4347 -9.1340 -9.1030 -8.9536 -8.9394 -1.7941 -1.7704 4.3673 4.3920 7.0024 7.0134 7.6971 7.7179 8.4397 8.4517 10.0592 10.0869 10.6340 10.6720 11.1639 11.1773 11.8273 11.8626 12.0920 12.1291 13.4880 13.5142 15.3059 15.3290 15.8063 15.8245 17.1213 17.1520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0230 0.4563 ( 1713 PWs) bands (ev): -29.2990 -29.2990 -10.4855 -10.4778 -9.1911 -9.1783 -8.9332 -8.9246 -1.7768 -1.7668 4.5089 4.5193 7.1523 7.1667 7.3388 7.3629 8.3103 8.3255 10.0636 10.0913 10.5213 10.5397 11.4301 11.4756 11.8717 11.9130 12.2335 12.2847 12.8975 12.9459 15.3222 15.3279 16.0880 16.1185 17.7602 17.7791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.8022 ev ! total energy = -184.60138011 Ry Harris-Foulkes estimate = -184.60138010 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.93274052 Ry hartree contribution = 30.02971891 Ry xc contribution = -59.87784761 Ry ewald contribution = -139.82041676 Ry smearing contrib. (-TS) = -0.00009414 Ry convergence has been achieved in 14 iterations Writing output data file YCoC2.save init_run : 9.06s CPU 25.77s WALL ( 1 calls) electrons : 118.13s CPU 122.90s WALL ( 1 calls) Called by init_run: wfcinit : 4.20s CPU 5.04s WALL ( 1 calls) potinit : 0.65s CPU 2.64s WALL ( 1 calls) Called by electrons: c_bands : 100.96s CPU 102.44s WALL ( 14 calls) sum_band : 14.70s CPU 15.39s WALL ( 14 calls) v_of_rho : 0.56s CPU 1.64s WALL ( 15 calls) v_h : 0.06s CPU 0.06s WALL ( 15 calls) v_xc : 0.49s CPU 0.89s WALL ( 15 calls) newd : 1.72s CPU 2.48s WALL ( 15 calls) mix_rho : 0.40s CPU 1.54s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.36s WALL ( 2900 calls) cegterg : 96.31s CPU 97.09s WALL ( 1400 calls) Called by sum_band: sum_band:bec : 1.80s CPU 2.32s WALL ( 1400 calls) addusdens : 0.51s CPU 0.57s WALL ( 14 calls) Called by *egterg: h_psi : 52.30s CPU 54.28s WALL ( 4779 calls) s_psi : 6.37s CPU 6.66s WALL ( 4779 calls) g_psi : 0.03s CPU 0.10s WALL ( 3279 calls) cdiaghg : 23.44s CPU 23.49s WALL ( 4679 calls) cegterg:over : 7.11s CPU 6.12s WALL ( 3279 calls) cegterg:upda : 0.17s CPU 0.81s WALL ( 3279 calls) cegterg:last : 0.10s CPU 0.44s WALL ( 1400 calls) Called by h_psi: h_psi:vloc : 39.45s CPU 41.16s WALL ( 4779 calls) h_psi:vnl : 12.81s CPU 13.00s WALL ( 4779 calls) add_vuspsi : 3.07s CPU 4.77s WALL ( 4779 calls) General routines calbec : 13.32s CPU 11.23s WALL ( 6179 calls) fft : 0.65s CPU 2.21s WALL ( 449 calls) ffts : 0.03s CPU 0.11s WALL ( 116 calls) fftw : 45.33s CPU 46.68s WALL ( 590712 calls) interpolate : 0.12s CPU 0.21s WALL ( 116 calls) Parallel routines fft_scatter : 36.79s CPU 37.76s WALL ( 591277 calls) PWSCF : 2m17.17s CPU 3m13.27s WALL This run was terminated on: 23: 0:49 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=